Peak 2 from n15no.peaks (10.32, 10.32, 129.30 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE1 TRP 72 + HE1 TRP 72 OK 100 100 - 100 Peak 3 from n15no.peaks (7.72, 7.72, 126.92 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H HIS 51 + H HIS 51 OK 100 100 - 100 Peak 4 from n15no.peaks (8.30, 8.30, 125.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H TYR 52 + H TYR 52 OK 100 100 - 100 Peak 5 from n15no.peaks (8.43, 8.43, 123.79 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H ARG 44 + H ARG 44 OK 100 100 - 100 H GLU 54 + H GLU 54 OK 75 75 - 100 Peak 6 from n15no.peaks (8.96, 8.96, 123.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H VAL 88 + H VAL 88 OK 100 100 - 100 Peak 7 from n15no.peaks (8.25, 8.25, 123.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 125 + H GLU 125 OK 100 100 - 100 Peak 8 from n15no.peaks (6.89, 6.89, 122.73 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H PHE 50 + H PHE 50 OK 100 100 - 100 Peak 9 from n15no.peaks (8.03, 8.03, 122.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 78 + H ARG 78 OK 100 100 - 100 Peak 10 from n15no.peaks (8.58, 8.58, 122.04 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 60 + H GLU 60 OK 100 100 - 100 Peak 12 from n15no.peaks (7.95, 7.95, 121.30 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 115 + H ALA 115 OK 100 100 - 100 Peak 13 from n15no.peaks (7.79, 7.79, 121.29 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 61 + H ALA 61 OK 100 100 - 100 Peak 14 from n15no.peaks (7.73, 7.73, 121.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 63 + H ALA 63 OK 100 100 - 100 Peak 15 from n15no.peaks (7.88, 7.88, 121.03 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 42 + H ALA 42 OK 100 100 - 100 Peak 16 from n15no.peaks (8.00, 8.00, 120.99 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 124 + H ARG 124 OK 100 100 - 100 Peak 18 from n15no.peaks (7.83, 7.83, 120.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 114 + H GLU 114 OK 100 100 - 100 Peak 19 from n15no.peaks (7.64, 7.64, 120.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 122 + H LEU 122 OK 100 100 - 100 Peak 20 from n15no.peaks (8.59, 8.59, 120.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H CYS 69 + H CYS 69 OK 100 100 - 100 Peak 21 from n15no.peaks (8.63, 8.63, 120.45 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 65 + H LEU 65 OK 100 100 - 100 Peak 22 from n15no.peaks (7.86, 7.86, 120.30 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 43 + H ALA 43 OK 100 100 - 100 Peak 23 from n15no.peaks (9.15, 9.15, 120.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H PHE 92 + H PHE 92 OK 100 100 - 100 Peak 24 from n15no.peaks (8.39, 8.39, 120.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ASP 120 + H ASP 120 OK 100 100 - 100 Peak 25 from n15no.peaks (7.76, 7.76, 120.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 117 + H ALA 117 OK 100 100 - 100 Peak 26 from n15no.peaks (8.40, 8.40, 119.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 55 + H ALA 55 OK 100 100 - 100 Peak 27 from n15no.peaks (7.39, 7.39, 119.79 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 67 + H GLU 67 OK 100 100 - 100 Peak 28 from n15no.peaks (8.51, 8.51, 119.75 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H ALA 116 + H ALA 116 OK 100 100 - 100 H LEU 68 + H LEU 68 OK 70 70 - 100 Peak 29 from n15no.peaks (7.80, 7.80, 119.44 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H ARG 123 + H ARG 123 OK 100 100 - 100 H LEU 118 + H LEU 118 OK 22 22 - 100 Peak 30 from n15no.peaks (7.90, 7.90, 119.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H VAL 119 + H VAL 119 OK 100 100 - 100 Peak 31 from n15no.peaks (8.68, 8.68, 119.18 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 66 + H ARG 66 OK 100 100 - 100 Peak 32 from n15no.peaks (6.93, 6.93, 119.17 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 96 + H LEU 96 OK 100 100 - 100 Peak 33 from n15no.peaks (9.83, 9.83, 119.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 76 + H GLU 76 OK 100 100 - 100 Peak 34 from n15no.peaks (7.92, 7.92, 119.05 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 91 + H GLN 91 OK 100 100 - 100 Peak 35 from n15no.peaks (8.24, 8.24, 119.02 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H MET 83 + H MET 83 OK 100 100 - 100 Peak 36 from n15no.peaks (8.58, 8.58, 118.94 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 105 + H GLN 105 OK 100 100 - 100 Peak 37 from n15no.peaks (8.31, 8.31, 118.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 71 + H GLN 71 OK 100 100 - 100 Peak 38 from n15no.peaks (8.05, 8.05, 118.79 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 84 + H LEU 84 OK 100 100 - 100 Peak 39 from n15no.peaks (7.19, 7.19, 118.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 86 + H LEU 86 OK 100 100 - 100 Peak 40 from n15no.peaks (7.96, 7.96, 118.73 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 70 + H ARG 70 OK 100 100 - 100 Peak 41 from n15no.peaks (7.85, 7.85, 118.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 82 + H GLN 82 OK 100 100 - 100 Peak 42 from n15no.peaks (8.08, 8.08, 118.45 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 102 + H ALA 102 OK 100 100 - 100 Peak 43 from n15no.peaks (7.65, 7.65, 118.26 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H PHE 47 + H PHE 47 OK 100 100 - 100 Peak 44 from n15no.peaks (7.46, 7.46, 118.05 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 107 + H GLN 107 OK 100 100 - 100 Peak 45 from n15no.peaks (7.54, 7.54, 118.02 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 46 + H ARG 46 OK 100 100 - 100 Peak 46 from n15no.peaks (8.49, 8.49, 118.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 59 + H GLN 59 OK 100 100 - 100 Peak 47 from n15no.peaks (7.97, 7.97, 117.89 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H VAL 104 + H VAL 104 OK 100 100 - 100 H GLU 41 + H GLU 41 OK 85 85 - 100 Peak 48 from n15no.peaks (8.11, 8.11, 117.62 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 45 + H LEU 45 OK 100 100 - 100 Peak 49 from n15no.peaks (7.87, 7.87, 117.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 85 + H GLU 85 OK 100 100 - 100 Peak 50 from n15no.peaks (9.55, 9.55, 117.56 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 99 + H GLU 99 OK 100 100 - 100 Peak 51 from n15no.peaks (8.93, 8.93, 117.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 113 + H GLU 113 OK 100 100 - 100 Peak 52 from n15no.peaks (7.36, 7.36, 117.12 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * H ARG 103 + H ARG 103 OK 100 100 - 100 H ILE 100 + H ILE 100 OK 98 98 - 100 H TRP 72 + H TRP 72 OK 89 89 - 100 Peak 53 from n15no.peaks (8.71, 8.71, 116.92 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 81 + H GLU 81 OK 100 100 - 100 Peak 54 from n15no.peaks (8.12, 8.12, 116.72 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 62 + H LEU 62 OK 100 100 - 100 Peak 55 from n15no.peaks (7.75, 7.75, 116.53 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 90 + H GLU 90 OK 100 100 - 100 Peak 56 from n15no.peaks (8.02, 8.02, 116.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 108 + H ARG 108 OK 100 100 - 100 Peak 57 from n15no.peaks (7.95, 7.94, 115.44 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * H GLY 128 + H GLY 128 OK 99 99 - 100 Peak 58 from n15no.peaks (8.54, 8.54, 115.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H SER 79 + H SER 79 OK 100 100 - 100 Peak 59 from n15no.peaks (8.03, 8.03, 115.23 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H CYS 49 + H CYS 49 OK 100 100 - 100 Peak 60 from n15no.peaks (8.13, 8.13, 115.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 93 + H LEU 93 OK 100 100 - 100 Peak 61 from n15no.peaks (7.99, 7.99, 115.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 73 + H LEU 73 OK 100 100 - 100 Peak 62 from n15no.peaks (7.78, 7.78, 114.15 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H VAL 77 + H VAL 77 OK 100 100 - 100 Peak 63 from n15no.peaks (8.35, 8.35, 112.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 74 + H ARG 74 OK 100 100 - 100 Peak 64 from n15no.peaks (7.62, 7.62, 112.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 101 + HE21 GLN 101 OK 100 100 - 100 Peak 65 from n15no.peaks (6.71, 6.71, 112.45 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 101 + HE22 GLN 101 OK 100 100 - 100 Peak 66 from n15no.peaks (7.49, 7.49, 112.33 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 107 + HE21 GLN 107 OK 100 100 - 100 Peak 67 from n15no.peaks (6.90, 6.90, 112.33 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 107 + HE22 GLN 107 OK 100 100 - 100 Peak 68 from n15no.peaks (8.37, 8.37, 112.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 48 + H ARG 48 OK 100 100 - 100 Peak 69 from n15no.peaks (7.62, 7.62, 111.94 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 59 + HE21 GLN 59 OK 100 100 - 100 Peak 70 from n15no.peaks (6.91, 6.91, 111.94 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 59 + HE22 GLN 59 OK 100 100 - 100 Peak 71 from n15no.peaks (7.86, 7.86, 111.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 71 + HE21 GLN 71 OK 100 100 - 100 Peak 72 from n15no.peaks (6.72, 6.72, 111.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 71 + HE22 GLN 71 OK 100 100 - 100 Peak 73 from n15no.peaks (7.45, 7.45, 111.47 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H SER 111 + H SER 111 OK 100 100 - 100 Peak 74 from n15no.peaks (7.65, 7.65, 110.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 64 + HE21 GLN 64 OK 100 100 - 100 Peak 75 from n15no.peaks (6.87, 6.87, 110.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 64 + HE22 GLN 64 OK 100 100 - 100 Peak 76 from n15no.peaks (7.26, 7.26, 110.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 105 + HE21 GLN 105 OK 100 100 - 100 Peak 77 from n15no.peaks (6.70, 6.70, 110.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 105 + HE22 GLN 105 OK 100 100 - 100 Peak 78 from n15no.peaks (7.72, 7.72, 110.06 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H THR 56 + H THR 56 OK 100 100 - 100 Peak 79 from n15no.peaks (8.49, 8.49, 109.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 127 + H GLY 127 OK 100 100 - 100 Peak 80 from n15no.peaks (8.58, 8.58, 109.53 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 39 + H GLY 39 OK 100 100 - 100 Peak 81 from n15no.peaks (7.62, 7.62, 108.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 57 + H GLY 57 OK 100 100 - 100 Peak 82 from n15no.peaks (8.92, 8.92, 107.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 110 + H GLY 110 OK 100 100 - 100 Peak 83 from n15no.peaks (7.97, 7.97, 105.36 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 121 + H GLY 121 OK 100 100 - 100 Peak 84 from n15no.peaks (7.78, 7.78, 104.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 94 + H GLY 94 OK 100 100 - 100 Peak 85 from n15no.peaks (9.09, 9.09, 119.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LYS 80 + H LYS 80 OK 100 100 - 100 Peak 87 from n15no.peaks (8.45, 8.45, 126.41 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 53 + H GLU 53 OK 100 100 - 100 Peak 89 from n15no.peaks (6.67, 6.67, 114.91 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 91 + HE21 GLN 91 OK 100 100 - 100 Peak 90 from n15no.peaks (8.07, 8.07, 106.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 106 + H GLY 106 OK 100 100 - 100 Peak 93 from n15no.peaks (8.50, 8.50, 120.82 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H GLN 101 + H GLN 101 OK 100 100 - 100 H LEU 89 + H LEU 89 OK 81 81 - 100 Peak 94 from n15no.peaks (8.51, 8.51, 120.96 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H LEU 89 + H LEU 89 OK 100 100 - 100 H GLN 101 + H GLN 101 OK 81 81 - 100 Peak 95 from n15no.peaks (7.61, 7.61, 121.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 95 + H ALA 95 OK 100 100 - 100 Peak 96 from n15no.peaks (7.57, 7.57, 121.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 87 + H LEU 87 OK 100 100 - 100 Peak 97 from n15no.peaks (7.83, 7.83, 119.62 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H LEU 118 + H LEU 118 OK 100 100 - 100 H ARG 123 + H ARG 123 OK 22 22 - 100 Peak 98 from n15no.peaks (7.96, 7.96, 118.08 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H GLU 41 + H GLU 41 OK 100 100 - 100 H VAL 104 + H VAL 104 OK 85 85 - 100 Peak 99 from n15no.peaks (8.13, 8.13, 118.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 64 + H GLN 64 OK 100 100 - 100 Peak 100 from n15no.peaks (6.44, 6.44, 114.91 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 91 + HE22 GLN 91 OK 100 100 - 100 Peak 102 from n15no.peaks (8.44, 8.44, 123.96 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H GLU 54 + H GLU 54 OK 100 100 - 100 H ARG 44 + H ARG 44 OK 75 75 - 100 Peak 103 from n15no.peaks (8.51, 8.51, 119.52 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H LEU 68 + H LEU 68 OK 100 100 - 100 H ALA 116 + H ALA 116 OK 70 70 - 100 Peak 104 from n15no.peaks (7.34, 7.34, 117.18 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * H TRP 72 + H TRP 72 OK 100 100 - 100 H ARG 103 + H ARG 103 OK 89 89 - 100 H ILE 100 + H ILE 100 OK 77 77 - 100 Peak 105 from n15no.peaks (7.36, 7.36, 117.18 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * H ILE 100 + H ILE 100 OK 100 100 - 100 H ARG 103 + H ARG 103 OK 98 98 - 100 H TRP 72 + H TRP 72 OK 77 77 - 100 Peak 106 from n15no.peaks (-0.64, 7.99, 115.01 ppm; 4.22 A increased from 3.75 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + H LEU 73 OK 100 100 100 100 3.3-4.2 1789=99, 2.1/1928=85...(20) Violated in 0 structures by 0.00 A. Peak 108 from n15no.peaks (9.93, 9.93, 118.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE ARG 48 + HE ARG 48 OK 100 100 - 100 Peak 109 from n15no.peaks (9.03, 9.00, 116.95 ppm; 4.09 A): 0 out of 0 assignments used, quality = 0.00: Peak 110 from n15no.peaks (8.64, 8.63, 113.45 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * HE ARG 44 + HE ARG 44 OK 99 99 - 100 Peak 111 from n15no.peaks (3.81, 7.39, 119.79 ppm; 4.12 A): 1 out of 14 assignments used, quality = 0.97: HA ARG 66 + H GLU 67 OK 97 97 100 100 3.4-3.6 3.6=100 HA ARG 48 - H GLU 367 far 11 73 15 - 4.2-22.4 HA GLU 113 - H GLU 367 far 2 96 3 - 4.1-18.2 HA3 GLY 94 - H GLU 367 far 0 78 0 - 5.1-21.9 HA LEU 62 - H GLU 67 far 0 60 0 - 5.9-7.4 HA GLU 81 - H GLU 367 far 0 76 0 - 7.2-18.8 HA GLU 113 - H GLU 67 far 0 96 0 - 7.7-15.8 HA GLU 81 - H GLU 67 far 0 76 0 - 8.0-10.4 HA LYS 80 - H GLU 67 far 0 83 0 - 8.3-9.7 HA GLU 54 - H GLU 367 far 0 81 0 - 8.6-22.7 HA ARG 48 - H GLU 67 far 0 73 0 - 9.2-11.2 HA LEU 62 - H GLU 367 far 0 60 0 - 9.4-13.9 HD3 PRO 112 - H GLU 67 far 0 100 0 - 9.5-12.5 HD3 PRO 112 - H GLU 367 far 0 100 0 - 9.6-18.6 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 3.3-3.5 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 3 assignments used, quality = 0.96: HA GLU 41 + H GLU 41 OK 96 96 100 100 2.8-2.9 3.0=100 HA PRO 109 - H VAL 104 far 0 72 0 - 8.6-10.6 HA ALA 95 - H VAL 404 far 0 66 0 - 9.8-21.1 Violated in 0 structures by 0.00 A. Peak 120 from n15no.peaks (4.47, 7.88, 121.03 ppm; 4.08 A): 1 out of 2 assignments used, quality = 0.99: HA GLU 41 + H ALA 42 OK 99 99 100 100 3.4-3.5 3.6=100 HB2 SER 79 - H ALA 342 far 0 63 0 - 9.9-38.5 Violated in 0 structures by 0.00 A. Peak 121 from n15no.peaks (8.44, 7.86, 120.30 ppm; 3.58 A): 1 out of 1 assignment used, quality = 0.86: H ARG 44 + H ALA 43 OK 86 92 100 94 2.4-2.5 716/2.9=60, 123=51...(9) Violated in 0 structures by 0.00 A. Peak 122 from n15no.peaks (8.12, 8.43, 123.79 ppm; 3.89 A): 1 out of 5 assignments used, quality = 0.93: H LEU 45 + H ARG 44 OK 93 93 100 100 2.7-2.9 124=91, 4.6/710=40...(11) H GLN 64 - H GLU 354 far 4 81 5 - 3.6-19.4 H LEU 62 - H GLU 354 far 0 81 0 - 5.3-17.4 H LEU 62 - H GLU 54 far 0 81 0 - 7.9-13.6 H GLN 64 - H GLU 54 far 0 81 0 - 9.8-14.5 Violated in 0 structures by 0.00 A. Peak 123 from n15no.peaks (7.86, 8.43, 123.79 ppm; 3.58 A): 2 out of 4 assignments used, quality = 1.00: H ALA 43 + H ARG 44 OK 98 99 100 99 2.4-2.5 121=91, 2.9/722=57...(8) H ALA 42 + H ARG 44 OK 78 97 95 85 3.7-4.2 579=50, 3.6/128=41...(5) HE21 GLN 71 - H ARG 44 far 0 100 0 - 7.2-9.5 H GLN 82 - H ARG 344 far 0 92 0 - 8.8-32.7 Violated in 0 structures by 0.00 A. Peak 124 from n15no.peaks (8.44, 8.11, 117.62 ppm; 3.69 A): 1 out of 1 assignment used, quality = 0.97: H ARG 44 + H LEU 45 OK 97 98 100 98 2.7-2.9 122=78, 715/4.6=36...(11) Violated in 0 structures by 0.00 A. Peak 125 from n15no.peaks (7.55, 8.11, 117.62 ppm; 3.57 A): 1 out of 1 assignment used, quality = 0.99: H ARG 46 + H LEU 45 OK 99 99 100 100 2.3-2.7 126=98, 665/685=52...(10) Violated in 0 structures by 0.00 A. Peak 126 from n15no.peaks (8.11, 7.54, 118.02 ppm; 3.42 A): 1 out of 1 assignment used, quality = 0.99: H LEU 45 + H ARG 46 OK 99 100 100 99 2.3-2.7 125=86, 685/665=48...(10) Violated in 0 structures by 0.00 A. Peak 127 from n15no.peaks (8.41, 7.54, 118.02 ppm; 4.97 A increased from 4.42 A): 1 out of 1 assignment used, quality = 0.91: H ARG 44 + H ARG 46 OK 91 92 100 99 4.2-4.7 3.6/1576=75, 4.6/126=68...(6) Violated in 0 structures by 0.00 A. Peak 128 from n15no.peaks (4.47, 8.43, 123.79 ppm; 4.01 A): 1 out of 4 assignments used, quality = 0.80: HA GLU 41 + H ARG 44 OK 80 99 100 81 3.1-3.7 3.6/579=42, 130/124=40...(4) HA ALA 95 - H GLU 54 far 0 53 0 - 7.6-11.4 HA LEU 87 - H ARG 44 far 0 78 0 - 8.5-10.3 HA ALA 95 - H GLU 354 far 0 53 0 - 8.8-15.2 Violated in 0 structures by 0.00 A. Peak 129 from n15no.peaks (4.48, 7.86, 120.30 ppm; 4.92 A increased from 4.63 A): 1 out of 1 assignment used, quality = 0.84: HA GLU 41 + H ALA 43 OK 84 92 100 91 4.0-4.7 160/121=75, 5.0/698=64 Violated in 0 structures by 0.00 A. Peak 130 from n15no.peaks (4.47, 8.11, 117.62 ppm; 4.72 A increased from 4.44 A): 1 out of 2 assignments used, quality = 0.70: HA GLU 41 + H LEU 45 OK 70 100 100 70 3.8-4.7 160/124=70 HA LEU 87 - H LEU 45 far 0 65 0 - 9.2-11.0 Violated in 2 structures by 0.00 A. Peak 131 from n15no.peaks (7.24, 7.65, 118.26 ppm; 4.27 A): 1 out of 1 assignment used, quality = 0.99: QD PHE 47 + H PHE 47 OK 99 99 100 100 3.3-4.1 4.6=82, 2.4/674=81...(9) Violated in 0 structures by 0.00 A. Peak 132 from n15no.peaks (8.38, 7.65, 118.26 ppm; 3.79 A): 1 out of 1 assignment used, quality = 0.98: H ARG 48 + H PHE 47 OK 98 99 100 99 2.4-2.9 136=91, 4.2/674=44...(7) 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 HB2 SER 79 - H PHE 347 far 0 71 0 - 9.5-34.1 Violated in 0 structures by 0.00 A. Peak 134 from n15no.peaks (4.05, 8.44, 123.96 ppm; 3.94 A): 2 out of 7 assignments used, quality = 0.88: HA ALA 43 + H ARG 44 OK 80 80 100 100 3.5-3.6 3.6=100 HA ALA 42 + H ARG 44 OK 38 80 50 94 4.3-4.8 3.6/121=56, 2.9/579=54...(7) HA LEU 96 - H GLU 54 far 2 95 3 - 4.2-8.9 HA LEU 68 - H ARG 44 far 0 72 0 - 6.4-7.8 HA2 GLY 39 - H ARG 44 far 0 78 0 - 6.9-7.6 HA LEU 96 - H GLU 354 far 0 95 0 - 7.1-12.2 HA LEU 68 - H GLU 354 far 0 93 0 - 9.8-28.1 Violated in 0 structures by 0.00 A. Peak 135 from n15no.peaks (8.04, 8.37, 112.28 ppm; 3.69 A): 1 out of 1 assignment used, quality = 0.95: H CYS 49 + H ARG 48 OK 95 96 100 99 2.1-2.7 138=96, 762/3.2=48...(4) Violated in 0 structures by 0.00 A. Peak 136 from n15no.peaks (7.65, 8.37, 112.28 ppm; 3.89 A): 1 out of 2 assignments used, quality = 1.00: H PHE 47 + H ARG 48 OK 100 100 100 100 2.4-2.9 132=99, 674/4.2=46...(7) HE21 GLN 64 - H ARG 348 far 0 100 0 - 7.2-22.2 Violated in 0 structures by 0.00 A. Peak 137 from n15no.peaks (7.25, 8.37, 112.28 ppm; 4.60 A): 1 out of 1 assignment used, quality = 0.99: QD PHE 47 + H ARG 48 OK 99 99 100 100 1.9-4.0 4.2=100 Violated in 0 structures by 0.00 A. Peak 138 from n15no.peaks (8.37, 8.03, 115.23 ppm; 3.44 A): 1 out of 1 assignment used, quality = 0.94: H ARG 48 + H CYS 49 OK 94 100 100 94 2.1-2.7 135=77, 3.2/762=44...(4) Violated in 0 structures by 0.00 A. Peak 139 from n15no.peaks (6.89, 8.03, 115.23 ppm; 3.34 A): 1 out of 5 assignments used, quality = 1.00: H PHE 50 + H CYS 49 OK 100 100 100 100 2.2-2.8 141=100, 4.4/761=32...(9) HE22 GLN 64 - H CYS 349 far 0 78 0 - 6.0-23.2 QD PHE 92 - H CYS 349 far 0 71 0 - 7.3-17.7 QD PHE 92 - H CYS 49 far 0 71 0 - 9.4-11.6 HE22 GLN 64 - H CYS 49 far 0 78 0 - 9.7-14.0 Violated in 0 structures by 0.00 A. Peak 140 from n15no.peaks (7.72, 6.89, 122.73 ppm; 4.67 A increased from 4.15 A): 1 out of 5 assignments used, quality = 1.00: H HIS 51 + H PHE 50 OK 100 100 100 100 4.5-4.6 4.6=100 H ALA 63 - H PHE 350 far 12 100 13 - 4.7-17.3 H GLU 90 - H PHE 350 far 0 76 0 - 6.0-24.0 H ALA 63 - H PHE 50 far 0 100 0 - 9.1-11.2 H GLU 90 - H PHE 50 far 0 76 0 - 9.9-11.6 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 2.2-2.8 139=98, 761/4.4=31...(9) H LEU 84 - H PHE 350 far 0 87 0 - 9.4-27.5 Violated in 0 structures by 0.00 A. Peak 142 from n15no.peaks (7.03, 7.72, 126.92 ppm; 3.92 A): 1 out of 6 assignments used, quality = 0.97: QD PHE 50 + H HIS 51 OK 97 97 100 100 0.9-3.2 75=91, 81/796=71...(10) HD2 HIS 51 - H HIS 51 far 12 100 13 - 2.8-5.3 QE PHE 92 - H HIS 351 far 0 92 0 - 4.7-12.9 QE PHE 92 - H HIS 51 far 0 92 0 - 5.8-10.3 QD PHE 50 - H HIS 351 far 0 97 0 - 6.0-17.2 HD2 HIS 51 - H HIS 351 far 0 100 0 - 8.5-19.1 Violated in 0 structures by 0.00 A. Peak 143 from n15no.peaks (6.89, 7.72, 126.92 ppm; 4.75 A increased from 4.23 A): 1 out of 8 assignments used, quality = 1.00: H PHE 50 + H HIS 51 OK 100 100 100 100 4.5-4.6 4.6=100 QD PHE 92 - H HIS 351 far 4 71 5 - 3.4-13.8 QD PHE 92 - H HIS 51 far 4 71 5 - 5.1-9.5 HE22 GLN 64 - H HIS 51 far 2 78 3 - 3.4-8.4 HE22 GLN 64 - H HIS 351 far 0 78 0 - 6.4-18.6 HE22 GLN 59 - H HIS 351 far 0 81 0 - 6.4-14.4 HZ PHE 92 - H HIS 351 far 0 100 0 - 6.9-15.1 HZ PHE 92 - H HIS 51 far 0 100 0 - 8.1-12.0 Violated in 0 structures by 0.00 A. Peak 144 from n15no.peaks (4.73, 7.72, 126.92 ppm; 3.87 A): 1 out of 2 assignments used, quality = 1.00: HA HIS 51 + H HIS 51 OK 100 100 100 100 2.7-2.9 3.0=100 HA HIS 51 - H HIS 351 far 0 100 0 - 9.2-19.7 Violated in 0 structures by 0.00 A. Peak 145 from n15no.peaks (4.53, 6.89, 122.73 ppm; 3.94 A): 1 out of 1 assignment used, quality = 1.00: HA CYS 49 + H PHE 50 OK 100 100 100 100 2.8-3.3 3.6=100 Violated in 0 structures by 0.00 A. Peak 146 from n15no.peaks (4.54, 8.03, 115.23 ppm; 3.67 A): 1 out of 1 assignment used, quality = 0.99: HA CYS 49 + H CYS 49 OK 99 99 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 147 from n15no.peaks (4.31, 8.37, 112.28 ppm; 4.69 A): 0 out of 4 assignments used, quality = 0.00: HB2 SER 111 - H ARG 348 far 0 100 0 - 5.3-26.5 HA3 GLY 110 - H ARG 348 far 0 57 0 - 9.6-30.8 HA ALA 61 - H ARG 48 far 0 99 0 - 9.7-13.1 HA ALA 61 - H ARG 348 far 0 99 0 - 9.8-21.8 Violated in 20 structures by 4.04 A. Peak 148 from n15no.peaks (7.73, 8.30, 125.12 ppm; 4.73 A): 1 out of 7 assignments used, quality = 1.00: H HIS 51 + H TYR 52 OK 100 100 100 100 3.4-4.3 4.6=100 H ALA 63 - H TYR 352 poor 20 100 20 - 1.8-16.7 H THR 56 - H TYR 352 far 0 95 0 - 6.0-13.2 H THR 56 - H TYR 52 far 0 95 0 - 6.4-9.0 H ALA 63 - H TYR 52 far 0 100 0 - 7.2-11.1 H HIS 51 - H TYR 352 far 0 100 0 - 8.1-17.6 H GLU 90 - H TYR 352 far 0 87 0 - 8.4-21.8 Violated in 0 structures by 0.00 A. Peak 149 from n15no.peaks (6.83, 8.30, 125.12 ppm; 4.15 A): 1 out of 2 assignments used, quality = 0.91: QD TYR 52 + H TYR 52 OK 91 92 100 99 2.1-3.8 62=80, 41/3.0=65...(7) QD TYR 52 - H TYR 352 far 2 92 3 - 3.6-10.5 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 = 0.98: QD TYR 52 + H GLU 53 OK 98 99 100 100 2.1-3.7 4.7=81, 41/2073=71...(9) QD TYR 52 - H GLU 353 far 7 99 8 - 3.3-10.4 Violated in 0 structures by 0.00 A. Peak 151 from n15no.peaks (4.73, 8.30, 125.12 ppm; 3.17 A): 1 out of 2 assignments used, quality = 0.80: HA HIS 51 + H TYR 52 OK 80 100 100 80 2.1-2.3 3.6=70, 1718/1727=25, 4.6/152=10 HA HIS 51 - H TYR 352 far 0 100 0 - 8.0-17.7 Violated in 0 structures by 0.00 A. Peak 152 from n15no.peaks (7.04, 8.30, 125.12 ppm; 4.75 A): 2 out of 6 assignments used, quality = 0.99: HD2 HIS 51 + H TYR 52 OK 94 100 100 94 1.3-4.5 69/3.0=69, 4.6/151=66 QD PHE 50 + H TYR 52 OK 91 92 100 99 2.9-5.0 278/1727=60, 142/4.6=57...(9) QE PHE 92 - H TYR 52 far 12 97 13 - 4.2-7.9 QD PHE 50 - H TYR 352 far 2 92 3 - 5.0-14.8 QE PHE 92 - H TYR 352 lone 2 97 30 6 2.1-12.2 160/1727=6 HD2 HIS 51 - H TYR 352 far 0 100 0 - 6.6-17.2 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 6 assignments used, quality = 0.99: H THR 56 + H ALA 55 OK 99 100 100 100 1.9-2.8 154=96, 1707/2.9=65...(7) H HIS 51 - H ALA 355 far 0 100 0 - 5.6-18.2 H THR 56 - H ALA 355 far 0 100 0 - 6.5-13.4 H ALA 63 - H ALA 355 far 0 99 0 - 6.6-17.2 H HIS 51 - H ALA 55 far 0 100 0 - 9.5-10.9 H ALA 63 - H ALA 55 far 0 99 0 - 9.7-14.1 Violated in 0 structures by 0.00 A. Peak 154 from n15no.peaks (8.40, 7.72, 110.06 ppm; 3.90 A): 1 out of 4 assignments used, quality = 1.00: H ALA 55 + H THR 56 OK 100 100 100 100 1.9-2.8 153=100, 2.9/1707=66...(7) H ASP 120 - H THR 356 far 0 97 0 - 6.3-20.2 H ALA 55 - H THR 356 far 0 100 0 - 6.5-13.4 H ASP 120 - H THR 56 far 0 97 0 - 9.7-13.4 Violated in 0 structures by 0.00 A. Peak 155 from n15no.peaks (4.28, 7.72, 110.06 ppm; 3.03 A): 3 out of 7 assignments used, quality = 1.00: HA ALA 55 + H THR 56 OK 93 100 100 93 3.1-3.5 3.6=61, 2.1/1707=50...(6) HB THR 56 + H THR 56 OK 91 97 100 93 2.1-3.2 110/3.0=50, 2.1/818=44...(8) HA THR 56 + H THR 56 OK 65 65 100 100 2.7-2.9 3.0=100 HA ALA 55 - H THR 356 far 0 100 0 - 4.5-14.6 HA THR 56 - H THR 356 far 0 65 0 - 6.0-14.9 HB THR 56 - H THR 356 far 0 97 0 - 6.9-15.3 HA LEU 122 - H THR 356 far 0 57 0 - 9.5-26.1 Violated in 0 structures by 0.00 A. Peak 156 from n15no.peaks (4.26, 8.40, 119.93 ppm; 3.36 A): 2 out of 9 assignments used, quality = 0.93: HA ALA 55 + H ALA 55 OK 89 89 100 100 2.7-2.9 3.0=100 HA GLU 53 + H ALA 55 OK 38 60 80 80 3.2-4.6 3.0/810=33, 721/4.6=26...(7) HB THR 56 - H ALA 55 far 3 63 5 - 3.8-5.9 HA THR 56 - H ALA 55 far 0 98 0 - 4.6-5.4 HA ALA 55 - H ALA 355 far 0 89 0 - 4.7-16.5 HA ALA 117 - H ALA 355 far 0 81 0 - 5.7-18.9 HA THR 56 - H ALA 355 far 0 98 0 - 5.9-12.6 HA GLU 53 - H ALA 355 far 0 60 0 - 6.3-14.7 HB THR 56 - H ALA 355 far 0 63 0 - 6.5-13.6 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 4 assignments used, quality = 0.92: HA3 GLY 57 + H GLY 57 OK 92 92 100 100 2.3-3.0 3.0=100 HA3 GLY 57 - H GLY 357 far 9 92 10 - 2.9-15.9 HA PRO 126 - H GLY 57 far 0 100 0 - 9.2-21.6 HA PRO 126 - H GLY 357 far 0 100 0 - 9.4-28.7 Violated in 0 structures by 0.00 A. Peak 159 from n15no.peaks (8.44, 7.62, 108.98 ppm; 5.09 A increased from 4.79 A): 2 out of 4 assignments used, quality = 0.99: H GLU 54 + H GLY 57 OK 96 100 98 98 3.8-5.3 2.9/821=87, 4.4/825=47...(8) H GLU 53 + H GLY 57 OK 70 98 93 78 3.5-6.6 1775/827=35, 2093/823=29...(6) H GLU 54 - H GLY 357 far 12 100 13 - 4.2-12.2 H GLU 53 - H GLY 357 far 0 98 0 - 6.0-14.2 Violated in 0 structures by 0.00 A. Peak 160 from n15no.peaks (4.47, 8.44, 123.96 ppm; 3.80 A): 1 out of 4 assignments used, quality = 0.62: HA GLU 41 + H ARG 44 OK 62 79 100 79 3.1-3.7 3.6/579=44, 130/124=36...(4) HA ALA 95 - H GLU 54 far 0 76 0 - 7.6-11.4 HA LEU 87 - H ARG 44 far 0 60 0 - 8.5-10.3 HA ALA 95 - H GLU 354 far 0 76 0 - 8.8-15.2 Violated in 0 structures by 0.00 A. Peak 161 from n15no.peaks (8.13, 8.49, 118.12 ppm; 5.50 A increased from 4.76 A): 1 out of 8 assignments used, quality = 0.97: H LEU 62 + H GLN 59 OK 97 97 100 100 4.5-5.7 877/2.9=93, 173/162=76...(11) H LEU 62 - H GLN 359 far 10 97 10 - 4.6-12.5 H GLN 64 - H GLN 359 far 2 100 3 - 5.8-16.3 HE1 HIS 51 - H GLN 359 far 2 65 3 - 5.9-15.9 H GLN 64 - H GLN 59 far 0 100 0 - 6.8-9.5 H LEU 93 - H GLN 359 far 0 100 0 - 7.3-18.6 H LEU 93 - H GLN 59 far 0 100 0 - 8.3-11.6 HE1 HIS 51 - H GLN 59 far 0 65 0 - 9.8-14.5 Violated in 4 structures by 0.02 A. Peak 162 from n15no.peaks (7.80, 8.49, 118.12 ppm; 4.75 A increased from 4.23 A): 1 out of 5 assignments used, quality = 0.96: H ALA 61 + H GLN 59 OK 96 98 100 98 3.8-4.6 172/4.7=65, 872/3.6=64...(7) H ALA 61 - H GLN 359 far 15 98 15 - 3.8-13.0 H GLY 94 - H GLN 359 far 0 76 0 - 6.9-19.7 H ARG 123 - H GLN 59 far 0 99 0 - 7.5-12.0 H GLY 94 - H GLN 59 far 0 76 0 - 9.2-13.0 Violated in 1 structures by 0.01 A. Peak 163 from n15no.peaks (7.63, 8.49, 118.12 ppm; 4.61 A): 1 out of 11 assignments used, quality = 0.98: HE21 GLN 59 + H GLN 59 OK 98 98 100 100 1.7-4.6 165=98, 3.9/837=77...(15) H GLY 57 - H GLN 59 far 12 97 13 - 4.7-6.7 H ALA 95 - H GLN 359 far 12 95 13 - 4.8-18.2 HE21 GLN 59 - H GLN 359 far 5 98 5 - 3.6-11.1 H GLY 57 - H GLN 359 far 5 97 5 - 3.6-12.4 HE21 GLN 101 - H GLN 359 far 2 99 3 - 4.9-19.3 HE21 GLN 64 - H GLN 359 far 0 71 0 - 5.5-17.7 HE21 GLN 64 - H GLN 59 far 0 71 0 - 6.8-8.8 H ALA 95 - H GLN 59 far 0 95 0 - 7.1-11.4 H LEU 122 - H GLN 59 far 0 87 0 - 7.8-11.9 HE21 GLN 101 - H GLN 59 far 0 99 0 - 7.9-13.3 Violated in 1 structures by 0.00 A. Peak 164 from n15no.peaks (6.92, 8.49, 118.12 ppm; 4.71 A): 1 out of 7 assignments used, quality = 0.95: HE22 GLN 59 + H GLN 59 OK 95 97 98 100 1.2-5.0 1.7/165=88, 3.9/837=79...(17) QD PHE 92 - H GLN 59 far 12 99 13 - 4.4-7.6 QD PHE 92 - H GLN 359 far 10 99 10 - 4.4-13.1 HE22 GLN 59 - H GLN 359 far 5 97 5 - 3.7-11.5 H LEU 96 - H GLN 359 lone 3 97 25 12 3.6-17.1 4.8/834=4, 4.5/3352=4...(4) H LEU 96 - H GLN 59 far 0 97 0 - 6.1-11.8 H PHE 50 - H GLN 359 far 0 60 0 - 9.0-18.1 Violated in 3 structures by 0.03 A. Peak 165 from n15no.peaks (8.50, 7.62, 111.94 ppm; 4.28 A): 1 out of 8 assignments used, quality = 1.00: H GLN 59 + HE21 GLN 59 OK 100 100 100 100 1.7-4.6 163=78, 837/3.9=69...(15) H GLN 59 - HE21 GLN 359 far 5 100 5 - 3.6-11.1 H ALA 116 - HE21 GLN 59 far 5 97 5 - 4.8-7.7 H GLN 101 - HE21 GLN 359 far 0 100 0 - 4.9-21.6 H ALA 116 - HE21 GLN 359 far 0 97 0 - 8.0-18.0 H LEU 68 - HE21 GLN 359 far 0 87 0 - 8.7-18.2 H GLN 101 - HE21 GLN 59 far 0 100 0 - 9.3-14.3 H LEU 89 - HE21 GLN 359 far 0 95 0 - 10.0-18.9 Violated in 3 structures by 0.04 A. Peak 166 from n15no.peaks (7.62, 6.91, 111.94 ppm; 2.40 A): 1 out of 9 assignments used, quality = 1.00: HE21 GLN 59 + HE22 GLN 59 OK 100 100 100 100 1.7-1.7 1.7=100 H ALA 95 - HE22 GLN 359 far 15 99 15 - 1.3-18.3 HE21 GLN 101 - HE22 GLN 359 far 0 100 0 - 3.3-19.5 H GLY 57 - HE22 GLN 59 far 0 100 0 - 5.1-10.7 HE21 GLN 59 - HE22 GLN 359 far 0 100 0 - 5.2-13.0 H GLY 57 - HE22 GLN 359 far 0 100 0 - 5.4-13.4 H LEU 122 - HE22 GLN 59 far 0 71 0 - 6.6-12.1 H ALA 95 - HE22 GLN 59 far 0 99 0 - 8.3-12.8 HE21 GLN 101 - HE22 GLN 59 far 0 100 0 - 9.6-14.7 Violated in 0 structures by 0.00 A. Peak 167 from n15no.peaks (8.50, 6.91, 111.94 ppm; 4.45 A): 2 out of 8 assignments used, quality = 0.98: H GLN 59 + HE22 GLN 59 OK 97 100 98 100 1.2-5.0 165/1.7=82, 164=79...(17) H ALA 116 + HE22 GLN 59 OK 28 97 30 98 4.2-6.6 2.9/856=75, ~850=47...(11) H GLN 59 - HE22 GLN 359 far 5 100 5 - 3.7-11.5 H GLN 101 - HE22 GLN 359 far 0 100 0 - 6.0-21.0 H ALA 116 - HE22 GLN 359 far 0 97 0 - 7.9-16.6 H LEU 68 - HE22 GLN 359 far 0 87 0 - 9.0-17.3 H LEU 89 - HE22 GLN 359 far 0 95 0 - 9.1-17.7 H GLN 101 - HE22 GLN 59 far 0 100 0 - 9.3-14.7 Violated in 3 structures by 0.04 A. Peak 168 from n15no.peaks (6.93, 7.62, 111.94 ppm; 2.40 A): 1 out of 6 assignments used, quality = 0.85: HE22 GLN 59 + HE21 GLN 59 OK 85 85 100 100 1.7-1.7 1.7=100 H LEU 96 - HE21 GLN 359 far 15 100 15 - 1.7-17.9 QD PHE 92 - HE21 GLN 359 far 0 92 0 - 3.7-14.4 HE22 GLN 59 - HE21 GLN 359 far 0 85 0 - 5.2-13.0 QD PHE 92 - HE21 GLN 59 far 0 92 0 - 5.3-9.0 H LEU 96 - HE21 GLN 59 far 0 100 0 - 7.8-14.1 Violated in 0 structures by 0.00 A. Peak 169 from n15no.peaks (4.61, 8.49, 118.12 ppm; 4.41 A): 1 out of 2 assignments used, quality = 1.00: HA PRO 58 + H GLN 59 OK 100 100 100 100 3.2-3.6 3.6=100 HA PRO 58 - H GLN 359 far 7 100 8 - 4.0-11.1 Violated in 0 structures by 0.00 A. Peak 170 from n15no.peaks (4.44, 8.49, 118.12 ppm; 5.11 A increased from 4.54 A): 1 out of 2 assignments used, quality = 0.90: HA3 GLY 57 + H GLN 59 OK 90 92 100 98 3.0-5.3 1.8/831=75, 3.7/832=69...(4) HA3 GLY 57 - H GLN 359 far 9 92 10 - 3.1-13.0 Violated in 2 structures by 0.01 A. Peak 171 from n15no.peaks (8.11, 8.58, 122.04 ppm; 4.93 A increased from 4.38 A): 1 out of 6 assignments used, quality = 0.95: H LEU 62 + H GLU 60 OK 95 95 100 100 4.1-4.9 175=93, 177/174=85...(11) H GLN 64 - H GLU 60 far 8 78 10 - 4.7-7.4 H LEU 62 - H GLU 360 far 5 95 5 - 2.4-12.3 H GLN 64 - H GLU 360 far 0 78 0 - 5.9-15.7 H LEU 93 - H GLU 360 far 0 65 0 - 8.0-17.9 H LEU 93 - H GLU 60 far 0 65 0 - 9.0-13.3 Violated in 1 structures by 0.00 A. Peak 172 from n15no.peaks (7.80, 8.58, 122.04 ppm; 3.18 A): 1 out of 6 assignments used, quality = 0.97: H ALA 61 + H GLU 60 OK 97 99 100 99 2.4-3.2 174=87, 891/2250=35...(11) H ALA 61 - H GLU 360 far 2 99 3 - 3.1-12.1 H GLY 94 - H GLU 360 far 0 78 0 - 8.7-18.8 H GLY 94 - H GLU 60 far 0 78 0 - 8.8-14.8 H ARG 123 - H GLU 360 far 0 99 0 - 9.1-20.5 H ARG 123 - H GLU 60 far 0 99 0 - 9.9-14.7 Violated in 1 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 2.2-2.9 177=100, 882/2.9=55...(12) H GLN 64 - H ALA 61 far 0 100 0 - 4.3-5.5 H GLN 64 - H ALA 361 far 0 100 0 - 4.7-12.9 H LEU 62 - H ALA 361 far 0 100 0 - 5.1-10.7 H LEU 93 - H ALA 61 far 0 98 0 - 6.6-11.6 H LEU 93 - H ALA 361 far 0 98 0 - 8.4-15.3 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 2.4-3.2 172=99, 2250/891=39...(11) H GLU 60 - H ALA 361 far 2 100 3 - 3.1-12.1 Violated in 0 structures by 0.00 A. Peak 175 from n15no.peaks (8.59, 8.12, 116.72 ppm; 4.89 A increased from 4.12 A): 1 out of 3 assignments used, quality = 0.98: H GLU 60 + H LEU 62 OK 98 98 100 100 4.1-4.9 171=91, 172/177=88...(11) H GLU 60 - H LEU 362 far 5 98 5 - 2.4-12.3 H CYS 69 - H LEU 62 far 0 100 0 - 9.9-11.4 Violated in 2 structures by 0.00 A. Peak 176 from n15no.peaks (7.73, 8.12, 116.72 ppm; 3.16 A): 1 out of 10 assignments used, quality = 0.97: H ALA 63 + H LEU 62 OK 97 100 100 97 2.1-3.2 179=51, 178/177=45...(13) H HIS 51 - H LEU 362 far 0 99 0 - 4.3-15.2 H HIS 51 - H LEU 62 far 0 99 0 - 5.0-9.4 H ALA 63 - H LEU 362 far 0 100 0 - 5.0-9.6 H ALA 117 - H LEU 62 far 0 60 0 - 6.6-10.4 H ALA 117 - H LEU 362 far 0 60 0 - 6.7-14.1 H THR 56 - H LEU 362 far 0 92 0 - 7.3-14.9 H GLU 90 - H LEU 362 far 0 90 0 - 7.8-15.7 H THR 56 - H LEU 62 far 0 92 0 - 8.1-11.4 H GLU 90 - H LEU 62 far 0 90 0 - 8.5-11.6 Violated in 1 structures by 0.00 A. Peak 177 from n15no.peaks (7.79, 8.12, 116.72 ppm; 3.09 A): 1 out of 4 assignments used, quality = 0.98: H ALA 61 + H LEU 62 OK 98 100 100 98 2.2-2.9 173=84, 2.9/882=49...(12) H GLY 94 - H LEU 362 far 0 92 0 - 4.9-16.8 H ALA 61 - H LEU 362 far 0 100 0 - 5.1-10.7 H GLY 94 - H LEU 62 far 0 92 0 - 7.0-11.4 Violated in 0 structures by 0.00 A. Peak 178 from n15no.peaks (7.80, 7.73, 121.10 ppm; 3.31 A): 1 out of 4 assignments used, quality = 0.41: H ALA 61 + H ALA 63 OK 41 99 58 72 3.4-4.4 177/176=51, 3.6/389=32 H ALA 61 - H ALA 363 far 2 99 3 - 3.8-10.6 H GLY 94 - H ALA 363 far 0 78 0 - 6.7-18.3 H GLY 94 - H ALA 63 far 0 78 0 - 9.0-12.7 Violated in 20 structures by 0.78 A. Peak 179 from n15no.peaks (8.12, 7.73, 121.10 ppm; 3.01 A increased from 2.83 A): 2 out of 6 assignments used, quality = 1.00: H LEU 62 + H ALA 63 OK 99 100 100 99 2.1-3.2 176=86, 177/178=40...(12) H GLN 64 + H ALA 63 OK 96 99 100 97 1.9-3.1 180=82, 911/900=49...(10) H LEU 62 - H ALA 363 far 0 100 0 - 5.0-9.6 H GLN 64 - H ALA 363 far 0 99 0 - 5.7-12.7 H LEU 93 - H ALA 63 far 0 97 0 - 6.3-11.8 H LEU 93 - H ALA 363 far 0 97 0 - 7.5-17.1 Violated in 0 structures by 0.00 A. Peak 180 from n15no.peaks (7.74, 8.13, 118.48 ppm; 3.19 A): 1 out of 9 assignments used, quality = 0.91: H ALA 63 + H GLN 64 OK 91 99 100 93 1.9-3.1 900/911=54, 179=48...(10) H THR 56 - H GLN 364 far 2 83 3 - 3.4-16.8 H ALA 117 - H GLN 364 far 0 73 0 - 4.2-17.8 H HIS 51 - H GLN 64 far 0 97 0 - 5.0-8.7 H ALA 63 - H GLN 364 far 0 99 0 - 5.7-12.7 H HIS 51 - H GLN 364 far 0 97 0 - 5.9-18.0 H ALA 117 - H GLN 64 far 0 73 0 - 8.9-14.8 H THR 56 - H GLN 64 far 0 83 0 - 9.0-11.6 H GLU 90 - H GLN 364 far 0 97 0 - 9.7-18.9 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 4 assignments used, quality = 0.81: H LEU 65 + H GLN 64 OK 81 83 100 98 2.2-2.8 201=75, 931/909=33...(16) H ARG 66 - H GLN 64 far 3 65 5 - 3.6-5.1 H ARG 66 - H GLN 364 far 0 65 0 - 7.1-15.4 H LEU 65 - H GLN 364 far 0 83 0 - 7.4-15.0 Violated in 0 structures by 0.00 A. Peak 182 from n15no.peaks (6.87, 7.65, 110.83 ppm; 2.40 A): 1 out of 6 assignments used, quality = 1.00: HE22 GLN 64 + HE21 GLN 64 OK 100 100 100 100 1.7-1.7 1.7=100 HZ PHE 92 - HE21 GLN 364 far 0 76 0 - 3.7-15.7 H PHE 50 - HE21 GLN 364 far 0 68 0 - 4.4-19.1 HE22 GLN 64 - HE21 GLN 364 far 0 100 0 - 6.7-16.7 H PHE 50 - HE21 GLN 64 far 0 68 0 - 7.9-12.7 HZ PHE 92 - HE21 GLN 64 far 0 76 0 - 9.1-12.6 Violated in 0 structures by 0.00 A. Peak 183 from n15no.peaks (7.66, 6.87, 110.81 ppm; 2.40 A): 1 out of 4 assignments used, quality = 0.99: HE21 GLN 64 + HE22 GLN 64 OK 99 99 100 100 1.7-1.7 1.7=100 HE21 GLN 64 - HE22 GLN 364 far 0 99 0 - 6.7-16.7 H LEU 122 - HE22 GLN 364 far 0 95 0 - 6.9-25.4 H PHE 47 - HE22 GLN 364 far 0 99 0 - 9.9-25.3 Violated in 0 structures by 0.00 A. Peak 184 from n15no.peaks (4.28, 6.87, 110.81 ppm; 4.34 A): 0 out of 7 assignments used, quality = 0.00: HB THR 56 - HE22 GLN 64 far 15 97 15 - 4.2-6.2 HA ALA 55 - HE22 GLN 364 far 5 100 5 - 4.2-19.3 HB THR 56 - HE22 GLN 364 far 5 97 5 - 3.1-19.0 HA THR 56 - HE22 GLN 364 far 3 65 5 - 3.9-20.3 HA THR 56 - HE22 GLN 64 far 0 65 0 - 5.6-8.0 HA ALA 55 - HE22 GLN 64 far 0 100 0 - 9.2-11.3 HA LEU 122 - HE22 GLN 364 far 0 57 0 - 9.5-27.5 Violated in 19 structures by 0.89 A. Peak 185 from n15no.peaks (4.29, 7.65, 110.83 ppm; 4.93 A increased from 4.38 A): 2 out of 8 assignments used, quality = 0.69: HA ALA 61 + HE21 GLN 64 OK 53 63 88 96 1.6-5.5 2329/912=66, 2349/3.5=64...(6) HB THR 56 + HE21 GLN 64 OK 35 100 35 100 3.9-6.8 2.1/919=84, 2104/2242=65...(8) HB THR 56 - HE21 GLN 364 far 5 100 5 - 3.3-17.9 HA ALA 61 - HE21 GLN 364 far 2 63 3 - 4.5-14.7 HA ALA 55 - HE21 GLN 364 far 0 98 0 - 5.9-18.5 HA ALA 55 - HE21 GLN 64 far 0 98 0 - 9.2-11.8 HB2 SER 111 - HE21 GLN 364 far 0 81 0 - 9.2-20.8 HA LEU 122 - HE21 GLN 364 far 0 78 0 - 10.0-27.2 Violated in 1 structures by 0.02 A. Peak 186 from n15no.peaks (6.93, 8.12, 116.72 ppm; 5.42 A increased from 4.57 A): 2 out of 6 assignments used, quality = 0.97: QD PHE 92 + H LEU 62 OK 96 96 100 100 1.4-5.3 2.2/187=86, 1852/2.9=74...(18) HE22 GLN 59 + H LEU 62 OK 33 90 38 98 4.4-7.8 867/877=67, 3.9/2214=62...(5) H LEU 96 - H LEU 362 far 17 100 18 - 5.4-15.3 HE22 GLN 59 - H LEU 362 far 11 90 13 - 1.7-10.1 QD PHE 92 - H LEU 362 poor 10 96 30 36 4.7-10.1 2298/2300=14, 147/4.6=13...(4) H LEU 96 - H LEU 62 far 0 100 0 - 6.7-10.8 Violated in 0 structures by 0.00 A. Peak 187 from n15no.peaks (7.06, 8.12, 116.72 ppm; 4.95 A increased from 4.66 A): 1 out of 4 assignments used, quality = 0.99: QE PHE 92 + H LEU 62 OK 99 99 100 100 2.0-4.9 166/888=60, 132=54...(21) QE PHE 92 - H LEU 362 far 17 99 18 - 3.8-9.0 HD2 HIS 51 - H LEU 362 far 6 83 8 - 1.7-17.7 HD2 HIS 51 - H LEU 62 far 4 83 5 - 4.4-11.7 Violated in 0 structures by 0.00 A. Peak 188 from n15no.peaks (8.13, 7.65, 110.83 ppm; 4.57 A): 1 out of 7 assignments used, quality = 1.00: H GLN 64 + HE21 GLN 64 OK 100 100 100 100 3.0-4.6 2339/912=77, 908/3.5=74...(10) H LEU 62 - HE21 GLN 64 far 5 97 5 - 4.1-7.0 HE1 HIS 51 - HE21 GLN 364 far 2 65 3 - 4.3-20.0 HE1 HIS 51 - HE21 GLN 64 far 0 65 0 - 5.3-13.6 H GLN 64 - HE21 GLN 364 far 0 100 0 - 6.1-15.7 H LEU 62 - HE21 GLN 364 far 0 97 0 - 6.9-13.2 H LEU 93 - HE21 GLN 364 far 0 100 0 - 9.8-18.1 Violated in 1 structures by 0.00 A. Peak 189 from n15no.peaks (7.87, 6.72, 111.66 ppm; 2.40 A): 1 out of 5 assignments used, quality = 0.99: HE21 GLN 71 + HE22 GLN 71 OK 99 99 100 100 1.7-1.7 1.7=100 H GLN 82 - HE22 GLN 371 far 0 81 0 - 4.5-28.0 H ALA 43 - HE22 GLN 71 far 0 96 0 - 6.5-9.1 H GLU 85 - HE22 GLN 371 far 0 100 0 - 7.9-26.9 H ALA 42 - HE22 GLN 71 far 0 100 0 - 9.1-11.7 Violated in 0 structures by 0.00 A. Peak 190 from n15no.peaks (4.01, 6.72, 111.66 ppm; 4.90 A): 0 out of 3 assignments used, quality = 0.00: HB3 SER 79 - HE22 GLN 371 far 2 87 3 - 4.9-29.4 HD2 PRO 75 - HE22 GLN 71 far 0 92 0 - 6.9-10.9 HD2 PRO 75 - HE22 GLN 371 far 0 92 0 - 9.5-31.5 Violated in 19 structures by 4.00 A. Peak 191 from n15no.peaks (6.72, 7.86, 111.66 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: HE22 GLN 71 + HE21 GLN 71 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 192 from n15no.peaks (4.02, 7.86, 111.66 ppm; 4.64 A): 0 out of 4 assignments used, quality = 0.00: HA ALA 43 - HE21 GLN 71 far 1 57 3 - 5.0-7.2 HB3 SER 79 - HE21 GLN 371 far 0 81 0 - 6.3-28.1 HD2 PRO 75 - HE21 GLN 71 far 0 87 0 - 7.5-9.3 HD2 PRO 75 - HE21 GLN 371 far 0 87 0 - 9.6-30.0 Violated in 20 structures by 1.83 A. Peak 193 from n15no.peaks (7.35, 8.31, 118.84 ppm; 3.42 A): 1 out of 3 assignments used, quality = 0.99: H TRP 72 + H GLN 71 OK 99 100 100 100 2.5-2.8 225=99, 2341/275=48...(7) QE PHE 47 - H GLN 71 far 0 87 0 - 7.0-8.3 HZ2 TRP 72 - H GLN 71 far 0 93 0 - 8.8-10.4 Violated in 0 structures by 0.00 A. Peak 194 from n15no.peaks (8.60, 7.96, 118.73 ppm; 3.63 A): 1 out of 2 assignments used, quality = 0.92: H CYS 69 + H ARG 70 OK 92 96 100 97 2.5-2.9 198=84, 984/4.7=34...(7) H LEU 65 - H ARG 70 far 0 63 0 - 7.6-8.6 Violated in 0 structures by 0.00 A. Peak 195 from n15no.peaks (7.38, 7.96, 118.73 ppm; 5.36 A increased from 4.29 A): 1 out of 7 assignments used, quality = 0.98: H GLU 67 + H ARG 70 OK 98 99 100 99 4.5-5.3 2.9/196=85, 2601/2599=55...(10) QE PHE 47 - H ARG 70 far 17 95 18 - 5.5-6.4 HH2 TRP 72 - H ARG 70 far 0 90 0 - 7.5-9.4 HH2 TRP 72 - H ARG 370 far 0 90 0 - 8.1-24.8 QE PHE 47 - H ARG 370 far 0 95 0 - 8.1-20.4 HZ2 TRP 72 - H ARG 70 far 0 89 0 - 8.2-9.6 HZ2 TRP 72 - H ARG 370 far 0 89 0 - 9.2-26.1 Violated in 0 structures by 0.00 A. Peak 196 from n15no.peaks (4.20, 7.96, 118.73 ppm; 4.40 A increased from 4.14 A): 1 out of 2 assignments used, quality = 0.90: HA GLU 67 + H ARG 70 OK 90 97 100 93 3.3-4.2 2.9/195=47, 2593/2599=40...(6) HA GLU 76 - H ARG 70 far 0 98 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 197 from n15no.peaks (3.62, 7.96, 118.73 ppm; 3.67 A): 1 out of 1 assignment used, quality = 0.99: HA ARG 70 + H ARG 70 OK 99 99 100 100 2.7-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 198 from n15no.peaks (7.97, 8.59, 120.69 ppm; 3.72 A): 1 out of 2 assignments used, quality = 0.93: H ARG 70 + H CYS 69 OK 93 95 100 98 2.5-2.9 194=90, 4.7/984=37...(7) H LEU 73 - H CYS 69 far 0 89 0 - 5.5-6.0 Violated in 0 structures by 0.00 A. Peak 199 from n15no.peaks (7.38, 8.59, 120.69 ppm; 4.13 A increased from 3.89 A): 2 out of 6 assignments used, quality = 0.99: QE PHE 47 + H CYS 69 OK 92 95 98 100 3.5-4.0 91=85, 2.2/96=69...(12) H GLU 67 + H CYS 69 OK 91 99 100 91 3.5-4.3 963/959=60, 3.6/8158=46...(7) HH2 TRP 72 - H CYS 69 far 0 90 0 - 6.8-8.5 HZ2 TRP 72 - H CYS 69 far 0 89 0 - 7.9-9.2 QE PHE 47 - H CYS 369 far 0 95 0 - 8.2-20.0 HH2 TRP 72 - H CYS 369 far 0 90 0 - 9.4-25.1 Violated in 0 structures by 0.00 A. Peak 200 from n15no.peaks (7.26, 8.59, 120.69 ppm; 4.29 A): 1 out of 2 assignments used, quality = 0.90: QD PHE 47 + H CYS 69 OK 90 90 100 100 2.4-3.3 96=87, 2.2/91=72...(12) QD PHE 47 - H CYS 369 far 0 90 0 - 8.3-21.9 Violated in 0 structures by 0.00 A. Peak 201 from n15no.peaks (8.13, 8.63, 120.45 ppm; 3.40 A): 1 out of 8 assignments used, quality = 0.99: H GLN 64 + H LEU 65 OK 99 100 100 99 2.2-2.8 181=83, 909/931=43...(16) HE1 HIS 51 - H LEU 365 far 2 73 3 - 3.0-23.2 H LEU 62 - H LEU 65 far 0 93 0 - 4.4-5.2 H GLN 64 - H LEU 365 far 0 100 0 - 7.4-15.0 H LEU 93 - H LEU 65 far 0 100 0 - 7.5-10.6 H LEU 62 - H LEU 365 far 0 93 0 - 7.6-13.2 HE1 HIS 51 - H LEU 65 far 0 73 0 - 8.3-14.5 H LEU 93 - H LEU 365 far 0 100 0 - 9.9-15.4 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 9 assignments used, quality = 0.93: H ALA 63 + H LEU 65 OK 93 93 100 100 3.0-4.2 180/201=78, 3.6/203=58...(9) H HIS 51 - H LEU 65 far 7 89 8 - 4.4-8.3 H HIS 51 - H LEU 365 far 2 89 3 - 4.4-19.8 H THR 56 - H LEU 365 far 0 68 0 - 5.2-18.3 H ALA 63 - H LEU 365 far 0 93 0 - 6.2-12.9 H ALA 117 - H LEU 365 far 0 87 0 - 6.4-17.9 H GLU 90 - H LEU 365 far 0 100 0 - 8.7-18.3 H GLU 90 - H LEU 65 far 0 100 0 - 8.8-10.9 H ALA 117 - H LEU 65 far 0 87 0 - 10.0-14.3 Violated in 0 structures by 0.00 A. Peak 203 from n15no.peaks (3.80, 8.63, 120.45 ppm; 4.42 A increased from 3.93 A): 1 out of 12 assignments used, quality = 0.91: HA LEU 62 + H LEU 65 OK 91 92 100 99 2.9-4.3 3.6/202=55, 2293=51...(11) HA GLU 113 - H LEU 365 far 2 100 3 - 4.6-15.8 HA ARG 66 - H LEU 65 far 0 100 0 - 5.1-5.6 HA GLU 113 - H LEU 65 far 0 100 0 - 6.0-13.3 HA LEU 62 - H LEU 365 far 0 92 0 - 6.3-12.1 HA3 GLY 94 - H LEU 365 far 0 99 0 - 6.8-18.8 HD3 PRO 112 - H LEU 65 far 0 97 0 - 7.9-10.8 HA ARG 66 - H LEU 365 far 0 100 0 - 8.4-17.3 HD3 PRO 58 - H LEU 365 far 0 85 0 - 8.7-18.1 HA3 GLY 94 - H LEU 65 far 0 99 0 - 8.8-12.4 HD2 PRO 97 - H LEU 365 far 0 78 0 - 8.9-19.6 HD3 PRO 112 - H LEU 365 far 0 97 0 - 9.7-16.1 Violated in 6 structures by 0.02 A. Peak 205 from n15no.peaks (4.11, 8.63, 120.45 ppm; 3.96 A): 2 out of 12 assignments used, quality = 1.00: HA GLN 64 + H LEU 65 OK 99 99 100 100 3.4-3.5 3.6=100 HA ALA 63 + H LEU 65 OK 81 97 90 93 3.4-4.7 3.6/201=60, 3.0/202=50...(4) HA PHE 50 - H LEU 65 far 6 60 10 - 3.5-7.6 HA ALA 63 - H LEU 365 far 2 97 3 - 4.1-13.3 HA TYR 52 - H LEU 365 far 0 97 0 - 5.1-18.0 HA PHE 50 - H LEU 365 far 0 60 0 - 6.0-20.4 HA TYR 52 - H LEU 65 far 0 97 0 - 6.3-9.6 HD2 PRO 112 - H LEU 65 far 0 81 0 - 7.2-11.3 HA GLU 114 - H LEU 365 far 0 71 0 - 7.4-20.0 HA GLN 64 - H LEU 365 far 0 99 0 - 8.8-17.5 HD2 PRO 112 - H LEU 365 far 0 81 0 - 9.2-16.8 HD2 PRO 58 - H LEU 365 far 0 81 0 - 9.4-18.7 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 6 assignments used, quality = 0.99: HA LEU 65 + H LEU 65 OK 99 99 100 100 2.7-2.9 3.0=100 HA LEU 89 - H LEU 65 far 0 97 0 - 7.2-9.7 HA ALA 116 - H LEU 365 far 0 100 0 - 8.2-16.8 HA GLN 82 - H LEU 365 far 0 63 0 - 8.7-22.6 HA LEU 65 - H LEU 365 far 0 99 0 - 9.2-17.2 HA ALA 116 - H LEU 65 far 0 100 0 - 9.8-11.8 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 6 assignments used, quality = 0.90: HA ALA 61 + H LEU 65 OK 90 90 100 100 3.1-5.3 3665=84, 2330/931=69...(6) HB THR 56 - H LEU 365 far 5 97 5 - 4.6-18.6 HA ALA 61 - H LEU 365 far 5 90 5 - 4.9-14.9 HA ALA 55 - H LEU 365 far 0 81 0 - 7.8-20.9 HB2 SER 111 - H LEU 65 far 0 98 0 - 8.3-12.9 HB2 SER 111 - H LEU 365 far 0 98 0 - 9.0-18.4 Violated in 0 structures by 0.00 A. Peak 208 from n15no.peaks (8.13, 8.68, 119.18 ppm; 5.39 A increased from 4.31 A): 2 out of 7 assignments used, quality = 0.99: H GLN 64 + H ARG 66 OK 99 100 100 99 3.6-5.1 181/4.6=78, 3.6/2319=75...(10) H LEU 62 + H ARG 66 OK 30 93 33 98 5.7-7.1 887/946=59, 886/945=55...(8) HE1 HIS 51 - H ARG 366 far 4 73 5 - 5.5-25.0 H GLN 64 - H ARG 366 far 0 100 0 - 7.1-15.4 H LEU 93 - H ARG 366 far 0 100 0 - 7.8-17.7 H LEU 93 - H ARG 66 far 0 100 0 - 8.0-11.4 H LEU 62 - H ARG 366 far 0 93 0 - 8.1-13.3 Violated in 0 structures by 0.00 A. Peak 209 from n15no.peaks (7.39, 8.68, 119.18 ppm; 3.35 A): 2 out of 6 assignments used, quality = 1.00: H GLU 67 + H ARG 66 OK 99 100 100 100 2.5-3.0 210=96, 952/941=50...(12) QE PHE 47 + H ARG 66 OK 40 83 53 91 3.5-4.3 3164/944=30, 315/943=26...(12) QE PHE 47 - H ARG 366 far 0 83 0 - 5.2-15.8 HH2 TRP 72 - H ARG 366 far 0 98 0 - 8.5-21.2 HH2 TRP 72 - H ARG 66 far 0 98 0 - 9.4-11.1 H GLU 67 - H ARG 366 far 0 100 0 - 9.7-17.2 Violated in 0 structures by 0.00 A. Peak 210 from n15no.peaks (8.67, 7.39, 119.79 ppm; 3.39 A): 1 out of 2 assignments used, quality = 0.96: H ARG 66 + H GLU 67 OK 96 99 100 97 2.5-3.0 209=71, 941/952=50...(12) H ARG 66 - H GLU 367 far 0 99 0 - 9.7-17.2 Violated in 0 structures by 0.00 A. Peak 211 from n15no.peaks (3.80, 8.68, 119.18 ppm; 3.41 A): 2 out of 10 assignments used, quality = 1.00: HA ARG 66 + H ARG 66 OK 100 100 100 100 2.7-2.8 3.0=100 HA LEU 62 + H ARG 66 OK 26 92 33 86 3.4-5.0 203/4.6=25, 2368/946=25...(12) HA3 GLY 94 - H ARG 366 far 0 99 0 - 4.2-21.1 HA GLU 113 - H ARG 366 far 0 100 0 - 4.8-16.7 HA GLU 113 - H ARG 66 far 0 100 0 - 5.5-13.2 HD3 PRO 112 - H ARG 66 far 0 97 0 - 6.7-9.7 HA LYS 80 - H ARG 66 far 0 99 0 - 8.2-9.6 HA LEU 62 - H ARG 366 far 0 92 0 - 8.2-12.0 HD2 PRO 97 - H ARG 366 far 0 78 0 - 8.5-21.8 HD3 PRO 112 - H ARG 366 far 0 97 0 - 9.9-16.5 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 3.5-3.6 3.6=100 HA GLN 59 - H ARG 66 far 0 73 0 - 7.1-9.5 HA LEU 65 - H ARG 366 far 0 93 0 - 7.2-17.3 HA LEU 89 - H ARG 66 far 0 100 0 - 7.3-9.0 HA GLN 59 - H ARG 366 far 0 73 0 - 7.6-15.3 HA ALA 116 - H ARG 366 far 0 99 0 - 9.3-17.1 HA LEU 89 - H ARG 366 far 0 100 0 - 9.6-17.1 Violated in 0 structures by 0.00 A. Peak 213 from n15no.peaks (4.10, 8.68, 119.18 ppm; 4.41 A increased from 3.72 A): 2 out of 10 assignments used, quality = 0.99: HA ALA 63 + H ARG 66 OK 99 100 100 99 3.3-4.4 2319=92, 2421/2439=37...(8) HA GLN 64 + H ARG 66 OK 47 90 65 80 4.1-5.4 214/210=53, 3.0/208=36...(5) HD2 PRO 112 - H ARG 66 far 0 60 0 - 5.6-10.7 HA TYR 52 - H ARG 366 far 0 100 0 - 6.8-19.7 HA ALA 63 - H ARG 366 far 0 100 0 - 6.9-13.7 HA GLU 114 - H ARG 366 far 0 89 0 - 7.5-20.8 HA GLN 64 - H ARG 366 far 0 90 0 - 7.6-17.7 HD2 PRO 112 - H ARG 366 far 0 60 0 - 8.6-16.9 HA TYR 52 - H ARG 66 far 0 100 0 - 8.8-12.3 HA GLU 114 - H ARG 66 far 0 89 0 - 9.2-16.6 Violated in 0 structures by 0.00 A. Peak 214 from n15no.peaks (4.11, 7.39, 119.79 ppm; 3.94 A increased from 3.70 A): 1 out of 12 assignments used, quality = 0.82: HA GLN 64 + H GLU 67 OK 82 99 100 83 3.1-4.4 2454/950=43, 2466/951=38...(6) HA ALA 63 - H GLU 67 poor 16 97 23 72 3.4-5.6 2319/210=44...(4) HA GLU 114 - H GLU 367 far 0 71 0 - 6.3-22.2 HA PHE 50 - H GLU 367 far 0 60 0 - 6.5-23.1 HA PHE 50 - H GLU 67 far 0 60 0 - 6.9-10.5 HA GLN 64 - H GLU 367 far 0 99 0 - 7.3-20.1 HA ALA 63 - H GLU 367 far 0 97 0 - 7.6-15.8 HA TYR 52 - H GLU 367 far 0 97 0 - 7.9-21.5 HD2 PRO 112 - H GLU 367 far 0 81 0 - 8.1-19.0 HD2 PRO 112 - H GLU 67 far 0 81 0 - 8.2-13.5 HA ARG 74 - H GLU 67 far 0 83 0 - 8.7-10.4 HA TYR 52 - H GLU 67 far 0 97 0 - 9.9-13.4 Violated in 3 structures by 0.04 A. Peak 215 from n15no.peaks (4.20, 7.39, 119.79 ppm; 3.42 A): 1 out of 4 assignments used, quality = 0.89: HA GLU 67 + H GLU 67 OK 89 89 100 100 2.7-2.9 2.9=100 HA GLU 60 - H GLU 367 far 0 63 0 - 7.5-18.8 HA GLU 60 - H GLU 67 far 0 63 0 - 7.5-10.6 HA2 GLY 57 - H GLU 367 far 0 95 0 - 9.3-21.8 Violated in 0 structures by 0.00 A. Peak 217 from n15no.peaks (8.53, 7.39, 119.79 ppm; 3.47 A): 1 out of 3 assignments used, quality = 0.82: H LEU 68 + H GLU 67 OK 82 85 100 97 2.4-2.9 963=80, 4.0/951=45...(9) H ALA 116 - H GLU 367 far 0 68 0 - 7.5-18.6 H LEU 89 - H GLU 67 far 0 73 0 - 8.8-10.1 Violated in 0 structures by 0.00 A. Peak 218 from n15no.peaks (3.13, 8.59, 120.69 ppm; 3.75 A): 1 out of 2 assignments used, quality = 0.97: HA CYS 69 + H CYS 69 OK 97 97 100 100 2.7-2.8 3.0=100 HB2 PHE 92 - H CYS 69 far 0 73 0 - 8.9-11.2 Violated in 0 structures by 0.00 A. Peak 219 from n15no.peaks (3.99, 8.31, 118.84 ppm; 3.36 A): 1 out of 4 assignments used, quality = 0.95: HA GLN 71 + H GLN 71 OK 95 95 100 100 2.7-2.9 3.0=100 HD2 PRO 75 - H GLN 71 far 0 99 0 - 5.4-6.4 HB3 SER 79 - H GLN 371 far 0 100 0 - 8.9-27.8 HA ARG 46 - H GLN 71 far 0 97 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 220 from n15no.peaks (4.20, 8.31, 118.84 ppm; 5.50 A increased from 4.40 A): 1 out of 2 assignments used, quality = 0.88: HA GLU 67 + H GLN 71 OK 88 89 100 100 4.6-5.5 2481=79, 196/222=75...(7) HA3 GLY 39 - H GLN 71 far 0 90 0 - 9.5-11.2 Violated in 3 structures by 0.01 A. Peak 221 from n15no.peaks (3.62, 8.31, 118.84 ppm; 4.13 A): 1 out of 1 assignment used, quality = 0.99: HA ARG 70 + H GLN 71 OK 99 99 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 222 from n15no.peaks (7.97, 8.31, 118.84 ppm; 3.46 A): 1 out of 3 assignments used, quality = 0.86: H ARG 70 + H GLN 71 OK 86 95 100 90 2.7-3.1 3.2/276=52, 4.6=42...(10) H LEU 73 - H GLN 71 poor 18 89 20 - 3.8-4.4 H GLU 41 - H GLN 71 far 0 96 0 - 9.4-10.4 Violated in 0 structures by 0.00 A. Peak 223 from n15no.peaks (7.37, 9.55, 117.56 ppm; 4.05 A): 1 out of 2 assignments used, quality = 1.00: H ILE 100 + H GLU 99 OK 100 100 100 100 2.1-2.4 224=100, 3453/3.3=60...(10) H ARG 103 - H GLU 99 far 0 98 0 - 5.1-6.4 Violated in 0 structures by 0.00 A. Peak 224 from n15no.peaks (9.55, 7.36, 117.18 ppm; 3.67 A): 1 out of 2 assignments used, quality = 0.99: H GLU 99 + H ILE 100 OK 99 100 100 99 2.1-2.4 223=74, 3.3/3453=49...(10) H GLU 99 - H ARG 103 far 0 99 0 - 5.1-6.4 Violated in 0 structures by 0.00 A. Peak 225 from n15no.peaks (8.31, 7.34, 117.18 ppm; 3.36 A): 1 out of 2 assignments used, quality = 0.98: H GLN 71 + H TRP 72 OK 98 99 100 99 2.5-2.8 193=94, 275/2341=46...(7) H TYR 52 - H ILE 100 far 0 73 0 - 6.7-12.4 Violated in 0 structures by 0.00 A. Peak 226 from n15no.peaks (7.98, 7.34, 117.18 ppm; 3.03 A): 2 out of 11 assignments used, quality = 0.98: H LEU 73 + H TRP 72 OK 88 93 100 94 1.8-2.2 315=66, 750/228=30...(12) H VAL 104 + H ARG 103 OK 85 88 100 97 2.3-2.7 486=70, 3569/3568=28...(18) H ARG 70 - H TRP 72 far 0 90 0 - 3.8-4.3 H VAL 104 - H ILE 100 far 0 83 0 - 5.4-6.4 H ARG 124 - H ARG 103 far 0 65 0 - 5.5-11.2 H ARG 124 - H ILE 100 far 0 60 0 - 5.6-11.0 H GLY 121 - H ILE 400 far 0 83 0 - 6.8-22.0 H GLU 41 - H TRP 72 far 0 92 0 - 7.4-8.2 H GLY 121 - H ARG 103 far 0 88 0 - 8.8-10.6 H GLY 121 - H ILE 100 far 0 83 0 - 8.9-11.4 H GLY 121 - H ARG 403 far 0 88 0 - 9.2-25.2 Violated in 0 structures by 0.00 A. Peak 227 from n15no.peaks (4.89, 7.34, 117.18 ppm; 3.85 A): 1 out of 1 assignment used, quality = 1.00: HA TRP 72 + H TRP 72 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 228 from n15no.peaks (2.77, 7.34, 117.18 ppm; 3.43 A): 1 out of 6 assignments used, quality = 0.98: HB3 TRP 72 + H TRP 72 OK 98 100 100 98 2.3-2.6 2640=69, 1.8/229=62...(12) QB TYR 52 - H ILE 100 far 0 75 0 - 6.9-9.2 HB2 ASP 37 - H TRP 72 far 0 71 0 - 7.5-9.9 HD3 ARG 78 - H TRP 72 far 0 100 0 - 9.3-12.5 QB TYR 52 - H ARG 103 far 0 80 0 - 9.7-12.2 QB TYR 52 - H ILE 400 far 0 75 0 - 9.8-13.8 Violated in 0 structures by 0.00 A. Peak 229 from n15no.peaks (3.33, 7.34, 117.18 ppm; 3.78 A increased from 3.36 A): 1 out of 5 assignments used, quality = 0.99: HB2 TRP 72 + H TRP 72 OK 99 100 100 99 3.4-3.7 2645=83, 1.8/228=83...(7) QD ARG 123 - H ILE 400 far 0 90 0 - 5.2-15.9 QD ARG 123 - H ILE 100 far 0 90 0 - 5.5-8.3 QD ARG 123 - H ARG 103 far 0 94 0 - 7.1-10.3 QD ARG 123 - H ARG 403 far 0 94 0 - 8.4-19.8 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 5 assignments used, quality = 0.95: H ALA 102 + H ARG 103 OK 95 98 100 97 2.7-3.0 458=81, 2.9/242=52...(9) H ALA 102 - H ILE 100 far 2 96 3 - 3.7-4.4 H GLY 106 - H ARG 103 far 0 99 0 - 4.4-5.3 H LEU 84 - H TRP 72 far 0 63 0 - 7.6-9.1 H GLY 106 - H ILE 100 far 0 97 0 - 9.0-10.2 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 11 assignments used, quality = 0.93: H GLN 101 + H ILE 100 OK 93 95 100 98 2.2-2.6 454=84, 3494/3495=26...(17) H GLN 101 - H ARG 103 far 0 92 0 - 3.6-4.2 H GLY 127 - H ILE 100 far 0 83 0 - 5.7-18.1 H GLY 127 - H ARG 103 far 0 79 0 - 6.2-18.5 H GLN 59 - H ILE 400 far 0 83 0 - 6.3-20.7 H LEU 68 - H TRP 72 far 0 90 0 - 6.7-7.2 H ALA 116 - H ILE 400 far 0 100 0 - 7.6-21.7 H LEU 89 - H ILE 400 far 0 100 0 - 7.8-26.0 H ALA 116 - H ARG 103 far 0 98 0 - 9.0-12.9 H GLN 59 - H ILE 100 far 0 83 0 - 9.6-12.9 H ALA 116 - H ARG 403 far 0 98 0 - 10.0-23.5 Violated in 0 structures by 0.00 A. Peak 232 from n15no.peaks (0.89, 7.36, 117.18 ppm; 3.68 A increased from 2.95 A): 4 out of 26 assignments used, quality = 1.00: QG2 ILE 100 + H ILE 100 OK 98 98 100 100 3.6-3.8 4.0=79, 2.1/3495=69...(21) QD1 ILE 100 + H ILE 100 OK 97 97 100 100 2.1-3.9 3488=79, 2.1/233=73...(19) QQG VAL 104 + H ARG 103 OK 77 81 95 99 3.1-4.4 3.2/486=61, 1211/458=42...(17) QD1 LEU 122 + H ARG 103 OK 43 75 68 85 2.8-5.4 3994=27, 4007/3560=26...(13) QG2 ILE 100 - H ARG 103 poor 19 96 20 - 4.2-4.7 QD1 LEU 122 - H ILE 100 poor 18 78 40 57 3.7-6.7 4005/3.0=39, 3994=13...(7) ?HB3 LEU 73 - H TRP 72 far 16 89 18 - 4.1-4.6 HB3 LEU 96 - H ILE 100 poor 14 60 23 - 3.9-4.9 QD2 LEU 122 - H ARG 103 far 9 73 13 - 3.1-5.6 QD2 LEU 122 - H ILE 100 far 8 76 10 - 3.7-7.8 QQG VAL 104 - H ILE 100 far 0 85 0 - 4.5-5.6 QD1 ILE 100 - H ARG 103 far 0 94 0 - 6.0-6.8 HB3 LEU 96 - H ARG 103 far 0 57 0 - 6.1-8.0 QG1 VAL 88 - H ILE 400 far 0 90 0 - 6.1-19.4 QD2 LEU 118 - H ARG 103 far 0 70 0 - 6.7-9.4 QG2 VAL 77 - H TRP 72 far 0 89 0 - 6.7-7.9 QD2 LEU 86 - H TRP 72 far 0 90 0 - 6.8-8.9 QD2 LEU 118 - H ILE 400 far 0 73 0 - 6.9-21.0 QD1 ILE 100 - H ILE 400 far 0 97 0 - 7.1-13.8 QG1 VAL 77 - H TRP 72 far 0 83 0 - 8.5-10.1 QG1 VAL 88 - H TRP 72 far 0 77 0 - 8.5-10.6 QD2 LEU 118 - H ARG 403 far 0 70 0 - 8.7-22.8 QG2 ILE 100 - H ILE 400 far 0 98 0 - 8.9-15.2 QQG VAL 104 - H ILE 400 far 0 85 0 - 9.0-17.0 QG1 VAL 88 - H ARG 403 far 0 87 0 - 9.3-20.0 QD2 LEU 118 - H ILE 100 far 0 73 0 - 9.5-11.6 Violated in 0 structures by 0.00 A. Peak 233 from n15no.peaks (1.16, 7.36, 117.18 ppm; 3.49 A): 1 out of 5 assignments used, quality = 1.00: HG13 ILE 100 + H ILE 100 OK 100 100 100 100 2.3-3.4 3490=70, 2.1/3488=56...(17) ?HB3 LEU 73 - H TRP 72 far 2 85 3 - 4.1-4.6 HG13 ILE 100 - H ARG 103 far 0 98 0 - 5.7-6.5 HG3 LYS 80 - H TRP 72 far 0 89 0 - 8.5-12.1 HG3 LYS 80 - H TRP 372 far 0 89 0 - 9.4-23.1 Violated in 0 structures by 0.00 A. Peak 234 from n15no.peaks (0.56, 7.36, 117.18 ppm; 4.83 A increased from 4.55 A): 2 out of 3 assignments used, quality = 0.94: QD1 LEU 96 + H ILE 100 OK 87 92 95 100 3.7-5.3 1609/4.0=77, 2.1/284=73...(13) QD1 LEU 96 + H ARG 103 OK 53 89 60 99 4.8-5.6 725/486=66, 3331/244=58...(10) Violated in 8 structures by 0.04 A. Peak 235 from n15no.peaks (1.82, 7.36, 117.18 ppm; 2.88 A): 2 out of 20 assignments used, quality = 0.99: HB ILE 100 + H ILE 100 OK 98 100 100 98 2.3-2.7 3495=49, 2.9/233=37...(18) HG2 ARG 103 + H ARG 103 OK 41 87 50 94 1.9-4.3 1.8/3562=38, 3.0/3568=35...(12) HG2 ARG 103 - H ILE 100 far 0 90 0 - 4.0-6.7 HG2 ARG 123 - H ILE 100 far 0 100 0 - 4.6-10.1 HG3 PRO 112 - H ILE 400 far 0 100 0 - 4.8-23.9 HB ILE 100 - H ARG 103 far 0 99 0 - 5.2-5.8 HG LEU 87 - H TRP 72 far 0 87 0 - 5.4-7.8 HG LEU 84 - H TRP 72 far 0 90 0 - 5.6-8.2 HB3 ARG 74 - H TRP 72 far 0 71 0 - 6.0-6.9 HB3 ARG 124 - H ILE 100 far 0 87 0 - 6.2-13.7 HG2 ARG 123 - H ILE 400 far 0 100 0 - 6.5-18.5 HB3 GLU 53 - H ILE 100 far 0 68 0 - 6.7-14.1 HB3 ARG 124 - H ARG 103 far 0 83 0 - 6.9-13.5 HG2 ARG 123 - H ARG 103 far 0 98 0 - 7.5-12.0 HG LEU 86 - H TRP 72 far 0 84 0 - 8.2-11.9 HG2 GLN 91 - H TRP 72 far 0 67 0 - 9.1-13.3 HG2 ARG 123 - H ARG 403 far 0 98 0 - 9.2-22.1 HB3 GLU 41 - H TRP 72 far 0 67 0 - 9.7-10.7 HG3 PRO 112 - H ARG 403 far 0 98 0 - 9.7-24.2 HB3 GLU 53 - H ILE 400 far 0 68 0 - 10.0-20.0 Violated in 0 structures by 0.00 A. Peak 237 from n15no.peaks (1.58, 7.36, 117.18 ppm; 3.92 A increased from 3.14 A): 3 out of 9 assignments used, quality = 1.00: HG12 ILE 100 + H ILE 100 OK 100 100 100 100 2.1-4.3 1.8/233=85, 2.1/3488=70...(20) QG ARG 74 + H TRP 72 OK 54 89 83 74 3.3-4.7 4.2/291=37, 286/193=36 QB ALA 43 + H TRP 72 OK 47 51 100 92 2.6-3.9 1652=62, 1632/3.0=36...(7) HB3 LEU 122 - H ILE 100 far 2 96 3 - 4.3-8.4 HB3 LEU 122 - H ARG 103 far 2 93 3 - 4.5-6.8 HG12 ILE 100 - H ARG 103 far 0 98 0 - 5.8-7.2 QG ARG 66 - H TRP 72 far 0 85 0 - 8.0-9.6 HG12 ILE 100 - H ILE 400 far 0 100 0 - 9.6-17.9 Violated in 0 structures by 0.00 A. Peak 238 from n15no.peaks (4.01, 7.36, 117.18 ppm; 3.08 A): 2 out of 6 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 41 98 50 84 3.4-3.9 3455/3.8=26, 3496=26...(10) HD2 PRO 75 - H TRP 72 far 0 78 0 - 6.0-6.9 HB3 SER 111 - H ILE 400 far 0 81 0 - 7.1-27.4 HA PHE 92 - H ILE 100 far 0 78 0 - 9.5-12.8 HB3 SER 79 - H TRP 372 far 0 73 0 - 9.8-29.4 Violated in 0 structures by 0.00 A. Peak 239 from n15no.peaks (4.17, 7.36, 117.12 ppm; 2.92 A): 2 out of 10 assignments used, quality = 0.97: HA ARG 103 + H ARG 103 OK 92 92 100 100 2.8-2.9 3.0=97, 3.0/3568=36...(11) HA GLU 99 + H ILE 100 OK 60 87 78 89 3.4-3.5 3.6=55, 2.5/3453=36...(5) HA GLU 99 - H ARG 103 far 0 90 0 - 3.5-5.3 HA PRO 98 - H ILE 100 far 0 97 0 - 3.8-4.6 HA PRO 98 - H ARG 103 far 0 99 0 - 4.2-6.2 HA ARG 103 - H ILE 100 far 0 89 0 - 6.8-7.8 HA LEU 118 - H ARG 103 far 0 71 0 - 7.7-10.3 HA LEU 118 - H ILE 400 far 0 68 0 - 8.2-23.7 HA LEU 118 - H ARG 403 far 0 71 0 - 9.0-26.4 HA LEU 86 - H ILE 400 far 0 73 0 - 9.9-30.5 Violated in 0 structures by 0.00 A. Peak 240 from n15no.peaks (3.24, 7.36, 117.12 ppm; 3.41 A): 2 out of 10 assignments used, quality = 0.82: QD ARG 103 + H ARG 103 OK 66 99 68 99 2.3-4.6 3552/3.0=47, 3.4/3568=45...(15) HD3 PRO 97 + H ILE 100 OK 46 99 48 97 3.3-4.8 2.3/3418=41, 3.0/246=41...(12) HA LEU 73 - H TRP 72 far 0 95 0 - 4.6-4.9 HD2 ARG 70 - H TRP 72 far 0 90 0 - 4.6-6.4 QD ARG 103 - H ILE 100 far 0 97 0 - 4.7-7.4 QD ARG 124 - H ILE 100 far 0 85 0 - 5.2-13.6 QD ARG 46 - H TRP 72 far 0 82 0 - 6.4-10.1 HD3 PRO 97 - H ARG 103 far 0 100 0 - 7.1-8.9 QD ARG 124 - H ARG 103 far 0 89 0 - 7.5-14.2 QD ARG 124 - H ILE 400 far 0 85 0 - 9.8-20.2 Violated in 2 structures by 0.06 A. Peak 241 from n15no.peaks (1.95, 7.36, 117.12 ppm; 2.77 A): 0 out of 26 assignments used, quality = 0.00: HG LEU 122 - H ARG 103 far 0 87 0 - 3.9-7.7 QB ARG 70 - H TRP 72 far 0 60 0 - 4.1-4.9 HB3 GLN 101 - H ILE 100 far 0 99 0 - 4.2-6.0 HB VAL 104 - H ARG 103 far 0 95 0 - 4.2-6.1 HG LEU 122 - H ILE 100 far 0 83 0 - 4.5-9.8 HB3 GLU 125 - H ARG 103 far 0 89 0 - 4.5-12.4 HB3 GLN 101 - H ARG 103 far 0 100 0 - 4.6-5.2 HB3 GLU 125 - H ILE 100 far 0 85 0 - 4.9-13.4 HB VAL 104 - H ILE 100 far 0 92 0 - 5.8-8.7 QB ARG 123 - H ILE 100 far 0 77 0 - 6.1-9.2 HB2 GLU 53 - H ILE 100 far 0 77 0 - 6.4-14.4 HG LEU 118 - H ARG 103 far 0 87 0 - 6.5-10.2 QB ARG 123 - H ILE 400 far 0 77 0 - 6.7-17.9 QB ARG 46 - H TRP 72 far 0 55 0 - 7.0-8.9 HB3 GLU 81 - H ARG 403 far 0 95 0 - 7.1-32.9 HB3 PRO 126 - H ILE 100 far 0 57 0 - 7.5-18.7 QB ARG 123 - H ARG 103 far 0 81 0 - 7.7-10.7 HB3 PRO 126 - H ARG 103 far 0 60 0 - 7.8-18.2 HB3 GLU 81 - H TRP 372 far 0 87 0 - 8.2-28.2 HB3 GLU 81 - H ILE 400 far 0 92 0 - 8.5-32.0 HG LEU 118 - H ILE 400 far 0 83 0 - 8.5-22.8 HB2 LEU 93 - H ARG 103 far 0 78 0 - 8.7-11.2 HG LEU 118 - H ILE 100 far 0 83 0 - 9.2-12.3 QB ARG 123 - H ARG 403 far 0 81 0 - 9.4-21.7 HB2 LEU 93 - H ILE 100 far 0 75 0 - 9.5-11.6 HB2 LEU 65 - H TRP 72 far 0 93 0 - 9.8-11.5 Violated in 20 structures by 0.86 A. Peak 242 from n15no.peaks (1.44, 7.36, 117.12 ppm; 3.01 A): 1 out of 9 assignments used, quality = 0.95: QB ALA 102 + H ARG 103 OK 95 100 100 95 2.4-2.9 1794=79, 2.9/230=46...(6) QB ALA 102 - H ILE 100 far 0 98 0 - 4.1-5.0 HB3 LEU 118 - H ARG 103 far 0 76 0 - 4.9-9.2 QB ALA 55 - H ILE 400 far 0 95 0 - 5.9-18.5 QB ALA 42 - H TRP 72 far 0 95 0 - 6.3-7.6 HB3 LEU 118 - H ILE 100 far 0 73 0 - 8.0-11.7 QB ALA 55 - H ILE 100 far 0 95 0 - 8.6-13.9 QB ALA 55 - H ARG 403 far 0 97 0 - 8.6-21.3 Violated in 0 structures by 0.00 A. Peak 243 from n15no.peaks (2.35, 7.36, 117.18 ppm; 3.58 A): 1 out of 8 assignments used, quality = 0.91: QG GLU 99 + H ILE 100 OK 91 93 100 98 2.0-3.4 2.1/3453=62, 3450=55...(9) QG GLU 99 - H ARG 103 far 0 90 0 - 4.8-6.3 HG2 GLN 101 - H ILE 100 far 0 78 0 - 4.9-6.3 HG2 GLN 101 - H ARG 103 far 0 75 0 - 5.8-6.7 HB2 LEU 87 - H TRP 72 far 0 58 0 - 7.0-8.4 HG2 GLU 67 - H TRP 72 far 0 65 0 - 8.2-9.6 HB VAL 88 - H TRP 72 far 0 49 0 - 8.9-11.5 HB VAL 88 - H ILE 400 far 0 60 0 - 9.6-25.1 Violated in 0 structures by 0.00 A. Peak 244 from n15no.peaks (3.57, 7.36, 117.12 ppm; 4.28 A increased from 3.80 A): 1 out of 3 assignments used, quality = 0.96: HA GLN 101 + H ARG 103 OK 96 97 100 99 3.8-4.4 3.6/230=72, 3522=66...(10) HA GLN 101 - H ILE 100 far 2 94 3 - 4.9-5.2 HD3 PRO 109 - H ARG 103 far 0 65 0 - 8.2-9.8 Violated in 2 structures by 0.02 A. Peak 245 from n15no.peaks (3.82, 7.36, 117.12 ppm; 4.01 A): 2 out of 25 assignments used, quality = 0.60: HD3 PRO 98 + H ILE 100 OK 49 94 63 83 4.1-5.6 3.8/246=47, 3.6/3435=39...(6) HD2 PRO 97 + H ILE 100 OK 22 97 23 99 3.4-4.9 2.3/3418=59, 3.0/246=57...(12) QA GLY 128 - H ARG 103 far 2 93 3 - 4.6-19.8 HA GLU 113 - H ILE 400 far 0 65 0 - 5.0-22.9 HA VAL 104 - H ARG 103 far 0 65 0 - 5.0-5.3 HD3 PRO 58 - H ILE 400 far 0 96 0 - 5.2-19.9 QA GLY 128 - H ILE 100 far 0 90 0 - 5.2-18.9 HA GLU 54 - H ILE 100 far 0 97 0 - 5.7-11.7 HA GLU 54 - H ILE 400 far 0 97 0 - 5.9-18.9 HD2 PRO 40 - H TRP 72 far 0 72 0 - 7.0-8.8 HA ARG 66 - H TRP 72 far 0 65 0 - 7.1-8.2 HD2 PRO 97 - H ARG 103 far 0 99 0 - 7.2-9.3 HD3 PRO 112 - H ILE 400 far 0 83 0 - 7.2-25.6 HD3 PRO 98 - H ARG 103 far 0 97 0 - 7.4-8.9 HA GLU 113 - H ARG 403 far 0 68 0 - 7.6-24.7 HD2 PRO 126 - H ARG 103 far 0 100 0 - 7.6-16.5 HA VAL 104 - H ILE 100 far 0 62 0 - 7.9-9.1 HD2 PRO 126 - H ILE 100 far 0 99 0 - 7.9-15.9 HD3 PRO 98 - H ILE 400 far 0 94 0 - 8.6-19.6 HD3 PRO 58 - H ILE 100 far 0 96 0 - 8.6-12.5 HD3 PRO 58 - H ARG 403 far 0 98 0 - 8.7-23.0 HA GLU 81 - H ARG 403 far 0 98 0 - 8.9-31.5 HA GLU 81 - H ILE 400 far 0 96 0 - 8.9-30.7 QA GLY 128 - H ILE 400 far 0 90 0 - 9.4-26.4 HA GLU 81 - H TRP 372 far 0 91 0 - 9.7-25.8 Violated in 12 structures by 0.07 A. Peak 246 from n15no.peaks (2.60, 7.36, 117.12 ppm; 4.15 A): 1 out of 6 assignments used, quality = 0.76: HB2 PRO 97 + H ILE 100 OK 76 77 100 99 2.9-3.8 2.3/3418=63, 3416=45...(12) HB2 CYS 69 - H TRP 72 far 12 95 13 - 4.6-5.5 HD3 ARG 44 - H TRP 72 far 0 94 0 - 6.4-7.9 HB2 PRO 97 - H ARG 103 far 0 81 0 - 7.1-8.6 HG2 MET 83 - H TRP 72 far 0 92 0 - 8.3-9.8 HB2 PRO 97 - H ILE 400 far 0 77 0 - 9.9-18.5 Violated in 0 structures by 0.00 A. Peak 247 from n15no.peaks (3.11, 7.34, 117.18 ppm; 4.06 A): 1 out of 3 assignments used, quality = 0.89: HA CYS 69 + H TRP 72 OK 89 100 100 89 3.2-3.8 2553/228=45, 2538=43...(6) HD2 ARG 66 - H TRP 72 far 0 76 0 - 8.3-12.0 HB2 PHE 92 - H ILE 400 far 0 85 0 - 9.1-21.5 Violated in 0 structures by 0.00 A. Peak 248 from n15no.peaks (7.37, 10.32, 129.30 ppm; 4.07 A): 1 out of 4 assignments used, quality = 1.00: HZ2 TRP 72 + HE1 TRP 72 OK 100 100 100 100 2.8-2.8 2.8=100 HH2 TRP 72 - HE1 TRP 72 far 0 63 0 - 5.0-5.0 H TRP 72 - HE1 TRP 72 far 0 73 0 - 6.0-6.6 QE PHE 47 - HE1 TRP 72 far 0 100 0 - 7.8-9.0 Violated in 0 structures by 0.00 A. Peak 249 from n15no.peaks (7.18, 10.32, 129.30 ppm; 3.70 A): 1 out of 3 assignments used, quality = 1.00: HD1 TRP 72 + HE1 TRP 72 OK 100 100 100 100 2.6-2.6 2.6=100 H LEU 86 - HE1 TRP 72 far 0 95 0 - 7.2-7.9 HZ PHE 47 - HE1 TRP 72 far 0 100 0 - 9.1-10.2 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 1 assignment used, quality = 0.00: HA LEU 87 - HE1 TRP 72 far 0 85 0 - 7.5-8.4 Violated in 20 structures by 2.58 A. Peak 251 from n15no.peaks (2.75, 10.32, 129.30 ppm; 4.71 A): 2 out of 4 assignments used, quality = 0.99: QB PRO 40 + HE1 TRP 72 OK 92 95 100 97 3.2-3.9 1567/2.6=68, ~221=55...(7) HB3 TRP 72 + HE1 TRP 72 OK 91 93 100 98 5.2-5.3 5.3=71, ~50=49...(7) HA ARG 44 - HE1 TRP 72 far 0 90 0 - 6.4-7.8 HD3 ARG 78 - HE1 TRP 72 far 0 76 0 - 6.7-9.4 Violated in 0 structures by 0.00 A. Peak 252 from n15no.peaks (2.30, 10.32, 129.30 ppm; 4.79 A): 0 out of 2 assignments used, quality = 0.00: HB2 LEU 87 - HE1 TRP 72 far 0 57 0 - 5.8-7.7 HG2 GLU 41 - HE1 TRP 72 far 0 85 0 - 8.6-10.9 Violated in 20 structures by 1.67 A. Peak 253 from n15no.peaks (2.59, 10.32, 129.30 ppm; 4.75 A): 1 out of 3 assignments used, quality = 0.78: HD3 ARG 44 + HE1 TRP 72 OK 78 78 100 99 3.5-4.9 186/2.8=57, 3.0/263=53...(9) HG2 MET 83 - HE1 TRP 72 far 0 98 0 - 5.7-7.7 HB2 CYS 69 - HE1 TRP 72 far 0 92 0 - 6.0-8.4 Violated in 2 structures by 0.01 A. Peak 255 from n15no.peaks (1.34, 10.32, 129.30 ppm; 5.50 A increased from 5.01 A): 1 out of 2 assignments used, quality = 0.82: HB3 LEU 86 + HE1 TRP 72 OK 82 99 83 100 5.2-6.7 191/2.8=88, 3.1/260=70...(12) Violated in 16 structures by 0.30 A. Peak 256 from n15no.peaks (1.52, 10.32, 129.30 ppm; 5.50 A increased from 5.17 A): 0 out of 7 assignments used, quality = 0.00: HB2 ARG 44 - HE1 TRP 72 far 7 89 8 - 5.4-8.3 HB3 LYS 80 - HE1 TRP 372 far 0 81 0 - 6.5-25.9 HB3 ARG 78 - HE1 TRP 72 far 0 98 0 - 7.8-9.7 HG3 ARG 70 - HE1 TRP 372 far 0 98 0 - 9.0-28.7 HG3 ARG 70 - HE1 TRP 72 far 0 98 0 - 9.2-10.6 HB3 LEU 68 - HE1 TRP 72 far 0 100 0 - 9.5-11.0 Violated in 1 structures by 0.01 A. Peak 258 from n15no.peaks (1.61, 10.32, 129.30 ppm; 5.45 A increased from 5.13 A): 0 out of 5 assignments used, quality = 0.00: HG2 LYS 80 - HE1 TRP 372 far 0 99 0 - 6.2-27.9 QB ALA 43 - HE1 TRP 72 far 0 99 0 - 6.4-7.6 QG ARG 74 - HE1 TRP 72 far 0 60 0 - 6.5-8.9 QG ARG 48 - HE1 TRP 72 far 0 100 0 - 8.6-12.6 Violated in 1 structures by 0.01 A. Peak 259 from n15no.peaks (0.89, 10.32, 129.30 ppm; 5.33 A increased from 4.48 A): 2 out of 4 assignments used, quality = 0.98: QD2 LEU 86 + HE1 TRP 72 OK 97 100 98 100 3.3-5.8 193/2.8=85, 2.1/260=76...(12) ?HB3 LEU 73 + HE1 TRP 72 OK 31 100 98 32 5.0-5.8 8187/262=31 QG2 VAL 77 - HE1 TRP 72 far 0 99 0 - 6.1-8.0 QG1 VAL 77 - HE1 TRP 72 far 0 98 0 - 6.4-10.1 Violated in 0 structures by 0.00 A. Peak 260 from n15no.peaks (0.68, 10.32, 129.30 ppm; 5.39 A increased from 4.54 A): 1 out of 2 assignments used, quality = 0.90: QD1 LEU 86 + HE1 TRP 72 OK 90 92 98 100 3.0-5.7 194/2.8=82, 3.1/255=66...(11) Violated in 2 structures by 0.03 A. Peak 261 from n15no.peaks (0.29, 10.32, 129.30 ppm; 4.77 A): 1 out of 3 assignments used, quality = 0.98: QD1 LEU 73 + HE1 TRP 72 OK 98 98 100 100 3.3-4.2 2.1/262=70, 195/2.8=68...(16) ?HB3 LEU 73 - HE1 TRP 72 poor 12 41 80 38 5.0-5.8 1777/262=20, 226/2.6=16 HB3 ARG 44 - HE1 TRP 72 far 0 100 0 - 6.1-7.8 Violated in 0 structures by 0.00 A. Peak 262 from n15no.peaks (-0.64, 10.32, 129.30 ppm; 5.03 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + HE1 TRP 72 OK 100 100 100 100 1.8-3.3 1791=95, 198/2.8=86...(16) Violated in 0 structures by 0.00 A. Peak 263 from n15no.peaks (-0.75, 10.32, 129.30 ppm; 5.50 A increased from 5.40 A): 1 out of 1 assignment used, quality = 1.00: HG3 ARG 44 + HE1 TRP 72 OK 100 100 100 100 4.4-6.0 3.0/253=82, 199/2.8=73...(10) Violated in 9 structures by 0.11 A. Peak 264 from n15no.peaks (1.79, 10.32, 129.30 ppm; 4.94 A): 0 out of 11 assignments used, quality = 0.00: HG LEU 86 - HE1 TRP 72 far 9 90 10 - 5.1-8.0 HG LEU 87 - HE1 TRP 72 far 8 85 10 - 5.3-8.0 HB2 LEU 86 - HE1 TRP 72 far 2 71 3 - 5.5-7.3 QE MET 83 - HE1 TRP 72 far 0 90 0 - 5.7-6.5 HB3 GLU 41 - HE1 TRP 72 far 0 99 0 - 8.0-9.7 HG LEU 84 - HE1 TRP 72 far 0 60 0 - 8.2-9.5 HG2 ARG 78 - HE1 TRP 72 far 0 81 0 - 8.5-11.2 HB3 ARG 74 - HE1 TRP 72 far 0 99 0 - 8.9-9.7 QE MET 83 - HE1 TRP 372 far 0 90 0 - 8.9-22.9 QB ARG 48 - HE1 TRP 72 far 0 99 0 - 9.0-10.8 HG LEU 84 - HE1 TRP 372 far 0 60 0 - 10.0-25.7 Violated in 5 structures by 0.03 A. Peak 265 from n15no.peaks (2.71, 6.72, 111.66 ppm; 3.87 A): 1 out of 4 assignments used, quality = 0.99: HG2 GLN 71 + HE22 GLN 71 OK 99 99 100 100 2.9-3.7 3.5=100 HA ARG 44 - HE22 GLN 71 far 0 83 0 - 7.4-10.5 QB PRO 40 - HE22 GLN 71 far 0 76 0 - 9.0-11.0 HG2 GLN 64 - HE22 GLN 71 far 0 95 0 - 9.7-11.7 Violated in 0 structures by 0.00 A. Peak 266 from n15no.peaks (2.71, 7.86, 111.66 ppm; 3.65 A): 1 out of 4 assignments used, quality = 0.99: HG2 GLN 71 + HE21 GLN 71 OK 99 99 100 100 2.1-2.9 3.5=100 HA ARG 44 - HE21 GLN 71 far 0 83 0 - 7.5-9.4 QB PRO 40 - HE21 GLN 71 far 0 76 0 - 8.7-10.2 HG2 GLN 64 - HE21 GLN 71 far 0 95 0 - 9.4-10.9 Violated in 0 structures by 0.00 A. Peak 267 from n15no.peaks (2.42, 6.72, 111.66 ppm; 3.93 A): 1 out of 4 assignments used, quality = 0.71: HG3 GLN 71 + HE22 GLN 71 OK 71 71 100 100 2.2-3.8 3.5=100 HG2 GLU 81 - HE22 GLN 371 far 5 99 5 - 2.2-27.4 QG GLN 82 - HE22 GLN 371 far 2 81 3 - 2.7-27.2 HG2 GLU 60 - HE22 GLN 371 far 0 87 0 - 9.7-24.4 Violated in 0 structures by 0.00 A. Peak 268 from n15no.peaks (2.25, 6.72, 111.66 ppm; 4.00 A): 1 out of 6 assignments used, quality = 0.99: HG3 GLU 67 + HE22 GLN 71 OK 99 100 100 99 2.7-4.1 270/1.7=81, 2467=62...(8) HB2 GLN 64 - HE22 GLN 71 far 0 63 0 - 7.6-10.4 HG3 GLU 85 - HE22 GLN 371 far 0 100 0 - 8.0-29.4 HG3 GLU 114 - HE22 GLN 371 far 0 92 0 - 8.6-28.5 HG3 GLU 76 - HE22 GLN 71 far 0 60 0 - 9.4-15.9 HB2 PRO 38 - HE22 GLN 71 far 0 96 0 - 9.8-13.0 Violated in 2 structures by 0.02 A. Peak 269 from n15no.peaks (2.43, 7.86, 111.66 ppm; 3.70 A): 1 out of 4 assignments used, quality = 0.85: HG3 GLN 71 + HE21 GLN 71 OK 85 85 100 100 2.3-3.0 3.5=100 HG2 GLU 81 - HE21 GLN 371 far 5 95 5 - 1.9-26.2 QG GLN 82 - HE21 GLN 371 far 2 92 3 - 4.2-26.1 HG2 GLU 60 - HE21 GLN 371 far 0 73 0 - 9.8-23.6 Violated in 0 structures by 0.00 A. Peak 270 from n15no.peaks (2.25, 7.86, 111.66 ppm; 3.80 A): 1 out of 4 assignments used, quality = 0.99: HG3 GLU 67 + HE21 GLN 71 OK 99 100 100 99 2.2-3.2 2469=70, 268/1.7=69...(8) HB2 GLN 64 - HE21 GLN 71 far 0 63 0 - 7.4-9.2 HG3 GLU 85 - HE21 GLN 371 far 0 100 0 - 8.2-28.2 HG3 GLU 114 - HE21 GLN 371 far 0 92 0 - 9.3-27.9 Violated in 0 structures by 0.00 A. Peak 271 from n15no.peaks (2.71, 8.31, 118.84 ppm; 3.38 A): 1 out of 3 assignments used, quality = 0.99: HG2 GLN 71 + H GLN 71 OK 99 99 100 100 1.6-2.1 2624=78, 2.5/275=66...(10) QB PRO 40 - H GLN 71 far 0 76 0 - 6.6-7.5 HA ARG 44 - H GLN 71 far 0 83 0 - 7.0-8.1 Violated in 0 structures by 0.00 A. Peak 272 from n15no.peaks (2.44, 8.31, 118.84 ppm; 3.60 A): 1 out of 3 assignments used, quality = 0.94: HG3 GLN 71 + H GLN 71 OK 94 95 100 100 1.3-3.2 2628=79, 1.8/271=79...(7) HG2 GLU 81 - H GLN 371 far 0 85 0 - 5.9-26.3 QG GLN 82 - H GLN 371 far 0 98 0 - 7.8-25.8 Violated in 0 structures by 0.00 A. Peak 273 from n15no.peaks (3.15, 8.31, 118.84 ppm; 4.48 A): 1 out of 4 assignments used, quality = 0.29: HD3 ARG 70 + H GLN 71 OK 29 97 30 99 2.3-5.7 3.2/276=79, 1.8/274=71...(7) HD3 PRO 75 - H GLN 71 far 5 71 8 - 5.0-6.1 HD2 ARG 44 - H GLN 71 far 0 57 0 - 8.3-10.7 HD2 ARG 44 - H GLN 371 far 0 57 0 - 9.7-31.0 Violated in 17 structures by 0.64 A. Peak 274 from n15no.peaks (3.25, 8.31, 118.84 ppm; 4.77 A increased from 4.49 A): 1 out of 5 assignments used, quality = 0.80: HD2 ARG 70 + H GLN 71 OK 80 81 100 100 2.1-4.7 1.8/273=86, 3.2/276=85...(7) QD ARG 46 - H GLN 71 far 2 100 3 - 5.3-9.9 HB2 PHE 47 - H GLN 71 far 2 73 3 - 5.3-6.8 HA LEU 73 - H GLN 71 far 0 93 0 - 6.7-7.1 HB2 PHE 50 - H GLN 71 far 0 97 0 - 9.5-13.7 Violated in 2 structures by 0.02 A. Peak 275 from n15no.peaks (2.13, 8.31, 118.84 ppm; 3.08 A): 1 out of 8 assignments used, quality = 0.96: QB GLN 71 + H GLN 71 OK 96 97 100 99 2.3-2.9 3.2=89, 2.5/271=50...(10) QB GLU 67 - H GLN 71 far 0 98 0 - 5.5-6.3 HG3 MET 83 - H GLN 71 far 0 85 0 - 9.3-11.1 QG GLU 53 - H GLN 371 far 0 78 0 - 9.4-27.5 QB GLU 85 - H GLN 371 far 0 99 0 - 9.5-23.4 QG GLU 90 - H GLN 371 far 0 98 0 - 9.7-26.4 HG3 PRO 40 - H GLN 71 far 0 83 0 - 9.7-10.7 HB3 GLN 64 - H GLN 71 far 0 97 0 - 9.8-10.9 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 7 assignments used, quality = 0.66: QB ARG 70 + H GLN 71 OK 66 71 100 94 2.3-3.2 4.0=58, 3.2/222=47...(8) QG PRO 75 - H GLN 71 far 0 89 0 - 6.0-7.3 HB2 GLU 81 - H GLN 371 far 0 97 0 - 6.5-25.2 QB GLU 76 - H GLN 71 far 0 95 0 - 8.3-9.4 QB GLN 82 - H GLN 371 far 0 100 0 - 8.5-25.6 HB2 GLU 113 - H GLN 371 far 0 95 0 - 9.5-26.9 QG PRO 75 - H GLN 371 far 0 89 0 - 9.6-23.4 Violated in 0 structures by 0.00 A. Peak 277 from n15no.peaks (0.75, 8.31, 118.84 ppm; 5.50 A increased from 4.66 A): 2 out of 6 assignments used, quality = 0.95: QD1 LEU 84 + H GLN 71 OK 93 93 100 100 4.1-5.8 2996/3.6=88, 2573/4.0=75...(8) QD1 LEU 87 + H GLN 71 OK 22 93 73 32 4.7-6.7 990/222=25, 1933/278=8 ?HB3 LEU 73 - H GLN 71 poor 19 96 85 23 5.2-6.1 2572/5.0=14, 990/222=7 QD2 LEU 45 - H GLN 371 far 0 73 0 - 6.9-29.5 QD1 LEU 65 - H GLN 71 far 0 100 0 - 8.6-10.7 QD2 LEU 45 - H GLN 71 far 0 73 0 - 9.6-12.1 Violated in 0 structures by 0.00 A. Peak 278 from n15no.peaks (0.97, 8.31, 118.84 ppm; 5.50 A increased from 4.54 A): 2 out of 4 assignments used, quality = 1.00: QD2 LEU 68 + H GLN 71 OK 99 100 100 99 4.2-5.9 809/2516=87, 2507/271=81...(5) ?HB3 LEU 73 + H GLN 71 OK 81 100 85 95 5.2-6.1 1904/3.6=87, 1933/277=40...(4) QD2 LEU 87 - H GLN 71 far 0 60 0 - 6.1-7.7 HG LEU 65 - H GLN 71 far 0 99 0 - 10.0-11.5 Violated in 0 structures by 0.00 A. Peak 279 from n15no.peaks (2.13, 7.86, 111.66 ppm; 3.98 A): 2 out of 6 assignments used, quality = 1.00: QB GLN 71 + HE21 GLN 71 OK 97 97 100 100 3.4-4.0 3.9=100 QB GLU 67 + HE21 GLN 71 OK 82 98 85 99 3.6-4.7 2.5/270=69, 2.5/2473=58...(8) HB3 GLN 64 - HE21 GLN 71 far 0 97 0 - 7.0-8.8 QB GLU 85 - HE21 GLN 371 far 0 99 0 - 7.3-23.3 QG GLU 53 - HE21 GLN 371 far 0 78 0 - 8.4-25.9 QB GLU 114 - HE21 GLN 371 far 0 89 0 - 9.5-26.2 Violated in 0 structures by 0.00 A. Peak 280 from n15no.peaks (2.13, 6.72, 111.66 ppm; 4.36 A increased from 4.11 A): 2 out of 6 assignments used, quality = 0.99: QB GLN 71 + HE22 GLN 71 OK 97 97 100 100 3.7-4.4 3.9=100 QB GLU 67 + HE22 GLN 71 OK 46 98 48 100 3.5-5.5 2.5/268=75, 2.5/2471=55...(8) QB GLU 85 - HE22 GLN 371 far 0 99 0 - 6.6-24.4 HB3 GLN 64 - HE22 GLN 71 far 0 97 0 - 7.0-9.3 QB GLU 114 - HE22 GLN 371 far 0 89 0 - 9.3-26.7 QG GLU 53 - HE22 GLN 371 far 0 78 0 - 9.5-26.3 Violated in 0 structures by 0.00 A. Peak 281 from n15no.peaks (0.97, 6.72, 111.66 ppm; 4.69 A): 1 out of 4 assignments used, quality = 0.98: QD2 LEU 68 + HE22 GLN 71 OK 98 100 100 98 2.0-4.9 282/1.7=71, 2507/3.5=64...(7) QD2 LEU 87 - HE22 GLN 71 far 0 60 0 - 8.7-10.4 HG LEU 65 - HE22 GLN 71 far 0 99 0 - 9.7-11.6 Violated in 1 structures by 0.01 A. Peak 282 from n15no.peaks (0.97, 7.86, 111.66 ppm; 5.03 A): 1 out of 4 assignments used, quality = 1.00: QD2 LEU 68 + HE21 GLN 71 OK 100 100 100 100 1.9-3.6 281/1.7=88, 2507/3.5=72...(7) QD2 LEU 87 - HE21 GLN 71 far 0 60 0 - 8.3-9.7 HG LEU 65 - HE21 GLN 71 far 0 99 0 - 9.1-10.6 Violated in 0 structures by 0.00 A. Peak 283 from n15no.peaks (0.30, 7.34, 117.18 ppm; 5.13 A): 2 out of 7 assignments used, quality = 0.88: QD1 LEU 73 + H TRP 72 OK 85 85 100 100 2.9-3.8 4.3/315=73, 2.1/1341=69...(11) ?HB3 LEU 73 + H TRP 72 OK 22 42 100 52 4.1-4.6 1777/1341=18, 226/5.8=12...(7) QD2 LEU 62 - H ILE 400 far 0 80 0 - 6.1-16.5 HB3 ARG 44 - H TRP 72 far 0 100 0 - 6.8-8.7 QD2 LEU 62 - H ILE 100 far 0 80 0 - 8.3-14.8 QD2 LEU 62 - H ARG 403 far 0 85 0 - 9.5-16.8 QD2 LEU 62 - H ARG 103 far 0 85 0 - 9.8-15.4 Violated in 0 structures by 0.00 A. Peak 284 from n15no.peaks (-0.08, 7.36, 117.12 ppm; 4.86 A): 1 out of 3 assignments used, quality = 0.54: QD2 LEU 96 + H ILE 100 OK 54 98 55 100 2.5-6.0 3465/4.0=78...(15) QD2 LEU 96 - H ARG 103 far 7 100 8 - 5.0-7.5 QD2 LEU 96 - H ILE 400 far 0 98 0 - 8.6-13.7 Violated in 19 structures by 0.97 A. Peak 285 from n15no.peaks (1.76, 8.31, 118.84 ppm; 4.03 A): 0 out of 9 assignments used, quality = 0.00: HG2 ARG 70 - H GLN 71 far 17 95 18 - 3.0-5.4 QD LYS 80 - H GLN 371 far 0 90 0 - 5.2-20.7 QD LYS 80 - H GLN 71 far 0 90 0 - 6.0-10.9 QE MET 83 - H GLN 71 far 0 90 0 - 6.3-7.2 QB LEU 84 - H GLN 71 far 0 100 0 - 6.3-7.9 QB ARG 48 - H GLN 371 far 0 71 0 - 7.2-27.3 QB ARG 48 - H GLN 71 far 0 71 0 - 9.8-11.2 HB2 LEU 45 - H GLN 71 far 0 100 0 - 9.9-11.4 Violated in 20 structures by 0.47 A. Peak 286 from n15no.peaks (1.57, 8.31, 118.84 ppm; 4.96 A increased from 4.17 A): 1 out of 4 assignments used, quality = 0.67: QG ARG 74 + H GLN 71 OK 67 93 100 71 3.9-4.9 2655/3.6=64, 237/193=19 ?HB3 LEU 73 - H GLN 71 poor 13 52 25 - 5.2-6.1 QG ARG 66 - H GLN 71 far 0 85 0 - 6.8-8.2 QB ALA 63 - H GLN 71 far 0 76 0 - 9.8-11.5 Violated in 1 structures by 0.00 A. Peak 287 from n15no.peaks (4.73, 7.94, 115.44 ppm; 3.43 A): 0 out of 0 assignments used, quality = 0.00: Peak 288 from n15no.peaks (3.78, 7.94, 115.44 ppm; 4.12 A): 0 out of 1 assignment used, quality = 0.00: HA VAL 104 - H GLY 128 far 0 85 0 - 6.9-21.8 Violated in 20 structures by 10.84 A. Peak 289 from n15no.peaks (8.35, 7.99, 115.01 ppm; 3.55 A): 1 out of 2 assignments used, quality = 1.00: H ARG 74 + H LEU 73 OK 100 100 100 100 2.1-2.5 290=100, 1004/4.0=33...(13) H ARG 48 - H LEU 73 far 0 76 0 - 9.3-10.9 Violated in 0 structures by 0.00 A. Peak 290 from n15no.peaks (7.99, 8.35, 112.81 ppm; 3.52 A): 1 out of 3 assignments used, quality = 1.00: H LEU 73 + H ARG 74 OK 100 100 100 100 2.1-2.5 289=98, 4.0/1004=32...(14) H ARG 70 - H ARG 74 far 11 60 18 - 3.9-4.8 H GLU 41 - H ARG 74 far 0 63 0 - 9.6-10.4 Violated in 0 structures by 0.00 A. Peak 291 from n15no.peaks (7.35, 8.35, 112.81 ppm; 4.43 A): 1 out of 3 assignments used, quality = 0.96: H TRP 72 + H ARG 74 OK 96 100 100 96 3.0-3.5 315/290=58, 2671/3.0=47...(10) HZ2 TRP 72 - H ARG 74 far 0 93 0 - 7.9-8.6 QE PHE 47 - H ARG 74 far 0 87 0 - 8.6-9.6 Violated in 0 structures by 0.00 A. Peak 292 from n15no.peaks (9.83, 8.35, 112.81 ppm; 5.42 A increased from 4.81 A): 1 out of 1 assignment used, quality = 1.00: H GLU 76 + H ARG 74 OK 100 100 100 100 5.0-5.2 305=100, 310/2706=72...(8) Violated in 0 structures by 0.00 A. Peak 293 from n15no.peaks (8.02, 7.78, 114.15 ppm; 3.05 A): 1 out of 2 assignments used, quality = 1.00: H ARG 78 + H VAL 77 OK 100 100 100 100 1.9-2.1 295=100, 1027/1737=41...(9) H LEU 84 - H VAL 77 far 0 68 0 - 8.4-9.2 Violated in 0 structures by 0.00 A. Peak 294 from n15no.peaks (9.83, 7.78, 114.15 ppm; 3.23 A): 1 out of 1 assignment used, quality = 0.98: H GLU 76 + H VAL 77 OK 98 100 100 98 2.4-2.7 307=77, 3.1/1017=39...(9) Violated in 0 structures by 0.00 A. Peak 295 from n15no.peaks (7.78, 8.03, 122.12 ppm; 2.90 A): 1 out of 1 assignment used, quality = 0.98: H VAL 77 + H ARG 78 OK 98 100 100 99 1.9-2.1 293=86, 1737/1027=38...(9) Violated in 0 structures by 0.00 A. Peak 296 from n15no.peaks (9.83, 8.03, 122.12 ppm; 4.25 A increased from 4.00 A): 1 out of 1 assignment used, quality = 1.00: H GLU 76 + H ARG 78 OK 100 100 100 100 4.0-4.2 306=99, 294/295=81...(8) Violated in 0 structures by 0.00 A. Peak 297 from n15no.peaks (8.53, 8.03, 122.12 ppm; 4.70 A): 1 out of 1 assignment used, quality = 0.98: H SER 79 + H ARG 78 OK 98 98 100 100 3.6-4.2 4.6=100 Violated in 0 structures by 0.00 A. Peak 298 from n15no.peaks (4.62, 8.03, 122.12 ppm; 3.94 A): 1 out of 1 assignment used, quality = 0.97: HA ARG 78 + H ARG 78 OK 97 97 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 299 from n15no.peaks (4.39, 8.03, 122.12 ppm; 3.63 A): 0 out of 0 assignments used, quality = 0.00: Peak 300 from n15no.peaks (4.18, 8.03, 122.12 ppm; 4.86 A increased from 4.58 A): 1 out of 1 assignment used, quality = 0.94: HA GLU 76 + H ARG 78 OK 94 95 100 99 4.6-4.8 3.6/295=88, 3.0/296=77...(4) Violated in 0 structures by 0.00 A. Peak 301 from n15no.peaks (3.99, 8.03, 122.12 ppm; 4.92 A): 0 out of 2 assignments used, quality = 0.00: HB3 SER 79 - H ARG 78 far 0 100 0 - 6.0-6.9 HD2 PRO 75 - H ARG 78 far 0 100 0 - 6.2-6.4 Violated in 20 structures by 0.83 A. Peak 302 from n15no.peaks (4.41, 7.78, 114.15 ppm; 3.39 A): 1 out of 1 assignment used, quality = 0.95: HA VAL 77 + H VAL 77 OK 95 95 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 303 from n15no.peaks (4.19, 7.78, 114.15 ppm; 3.87 A): 1 out of 1 assignment used, quality = 0.99: HA GLU 76 + H VAL 77 OK 99 99 100 100 3.3-3.4 3.6=100 Violated in 0 structures by 0.00 A. Peak 304 from n15no.peaks (3.99, 7.78, 114.15 ppm; 5.44 A increased from 5.12 A): 1 out of 3 assignments used, quality = 0.96: HD2 PRO 75 + H VAL 77 OK 96 100 100 96 5.2-5.4 310/294=80, 1735/1737=64...(4) HB3 SER 79 - H VAL 77 far 0 100 0 - 7.8-8.5 HA GLN 71 - H VAL 77 far 0 90 0 - 9.2-10.0 Violated in 2 structures by 0.00 A. Peak 305 from n15no.peaks (8.35, 9.83, 119.07 ppm; 5.24 A): 1 out of 1 assignment used, quality = 1.00: H ARG 74 + H GLU 76 OK 100 100 100 100 5.0-5.2 292=91, 2706/310=68...(8) Violated in 0 structures by 0.00 A. Peak 306 from n15no.peaks (8.03, 9.83, 119.07 ppm; 4.26 A): 1 out of 2 assignments used, quality = 1.00: H ARG 78 + H GLU 76 OK 100 100 100 100 4.0-4.2 296=100, 295/294=81...(8) H LEU 84 - H GLU 76 far 0 87 0 - 8.1-9.5 Violated in 0 structures by 0.00 A. Peak 307 from n15no.peaks (7.78, 9.83, 119.07 ppm; 3.52 A): 1 out of 1 assignment used, quality = 1.00: H VAL 77 + H GLU 76 OK 100 100 100 100 2.4-2.7 294=100, 1017/3.1=47...(9) Violated in 0 structures by 0.00 A. Peak 308 from n15no.peaks (4.33, 9.83, 119.07 ppm; 4.06 A): 1 out of 1 assignment used, quality = 0.92: HA PRO 75 + H GLU 76 OK 92 92 100 100 3.2-3.3 3.5=100 Violated in 0 structures by 0.00 A. Peak 309 from n15no.peaks (4.20, 9.83, 119.07 ppm; 3.69 A): 1 out of 2 assignments used, quality = 1.00: HA GLU 76 + H GLU 76 OK 100 100 100 100 2.8-2.9 3.0=100 HA GLU 67 - H GLU 76 far 0 89 0 - 9.2-10.7 Violated in 0 structures by 0.00 A. Peak 310 from n15no.peaks (4.00, 9.83, 119.07 ppm; 4.40 A): 1 out of 3 assignments used, quality = 0.99: HD2 PRO 75 + H GLU 76 OK 99 100 100 99 2.9-3.1 1.8/311=77, 2.2/2719=65...(9) HA GLN 71 - H GLU 76 far 0 73 0 - 7.2-8.2 HB3 SER 79 - H GLU 76 far 0 99 0 - 8.8-9.4 Violated in 0 structures by 0.00 A. Peak 311 from n15no.peaks (3.20, 9.83, 119.07 ppm; 4.44 A): 1 out of 3 assignments used, quality = 0.82: HD3 PRO 75 + H GLU 76 OK 82 83 100 99 4.0-4.1 1.8/310=79, 2.2/2719=66...(9) QD ARG 74 - H GLU 76 poor 20 100 20 - 3.3-5.7 HD2 ARG 44 - H GLU 376 far 0 92 0 - 7.0-30.4 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; 3.96 A increased from 3.52 A): 1 out of 3 assignments used, quality = 1.00: HD2 PRO 75 + H ARG 74 OK 100 100 100 100 3.3-4.2 2706=89, 1.8/2704=71...(11) HA GLN 71 - H ARG 74 poor 10 90 25 45 4.0-5.0 3.6/291=45 HB3 SER 79 - H ARG 74 far 0 100 0 - 9.8-10.8 Violated in 3 structures by 0.03 A. Peak 314 from n15no.peaks (3.62, 8.35, 112.81 ppm; 3.84 A): 1 out of 1 assignment used, quality = 1.00: HA ARG 70 + H ARG 74 OK 100 100 100 100 1.4-2.5 2610=97, 2.5/995=60...(14) Violated in 0 structures by 0.00 A. Peak 315 from n15no.peaks (7.33, 7.99, 115.01 ppm; 3.36 A): 1 out of 1 assignment used, quality = 0.91: H TRP 72 + H LEU 73 OK 91 97 100 94 1.8-2.2 226=46, 228/750=39...(12) Violated in 0 structures by 0.00 A. Peak 316 from n15no.peaks (7.15, 7.99, 115.01 ppm; 4.24 A): 1 out of 1 assignment used, quality = 0.60: HD1 TRP 72 + H LEU 73 OK 60 63 100 96 3.0-3.8 3.9/750=57, 3.9/2646=49...(7) Violated in 0 structures by 0.00 A. Peak 317 from n15no.peaks (4.89, 7.99, 115.01 ppm; 4.50 A): 1 out of 1 assignment used, quality = 1.00: HA TRP 72 + H LEU 73 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 318 from n15no.peaks (4.30, 7.99, 115.01 ppm; 4.72 A): 0 out of 0 assignments used, quality = 0.00: Peak 319 from n15no.peaks (3.61, 7.99, 115.01 ppm; 4.43 A): 1 out of 1 assignment used, quality = 0.88: HA ARG 70 + H LEU 73 OK 88 98 100 90 2.9-3.3 2610/290=64...(7) Violated in 0 structures by 0.00 A. Peak 320 from n15no.peaks (8.23, 8.54, 115.25 ppm; 4.42 A): 1 out of 1 assignment used, quality = 0.96: H MET 83 + H SER 79 OK 96 97 100 99 3.6-4.3 349=82, 4.5/1031=48...(6) Violated in 0 structures by 0.00 A. Peak 321 from n15no.peaks (8.01, 8.54, 115.25 ppm; 4.28 A): 1 out of 2 assignments used, quality = 0.83: H ARG 78 + H SER 79 OK 83 83 100 100 3.6-4.2 3.0/328=81, 4.6=80...(9) H LEU 73 - H SER 79 far 0 92 0 - 9.3-10.6 Violated in 0 structures by 0.00 A. Peak 322 from n15no.peaks (7.86, 8.54, 115.25 ppm; 4.75 A increased from 4.00 A): 1 out of 3 assignments used, quality = 0.96: H GLN 82 + H SER 79 OK 96 97 100 99 4.1-4.8 340=90, 1056/1031=64...(6) H GLU 85 - H SER 79 far 0 96 0 - 7.3-8.1 HE21 GLN 71 - H SER 379 far 0 100 0 - 8.6-29.1 Violated in 1 structures by 0.00 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 4.3-4.6 4.6=100 H LYS 80 - H SER 379 far 0 97 0 - 9.3-25.4 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 0 assignments used, quality = 0.00: 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 4 assignments used, quality = 0.96: HB3 SER 79 + H SER 79 OK 96 97 100 98 2.3-3.5 3.7=97, 1.8/330=39, 1354/2934=6 HD2 PRO 75 - H SER 79 far 0 95 0 - 7.7-9.0 HB3 SER 79 - H SER 379 far 0 97 0 - 9.1-25.4 HB3 SER 111 - H SER 79 far 0 99 0 - 9.9-18.2 Violated in 0 structures by 0.00 A. Peak 327 from n15no.peaks (4.44, 8.54, 115.25 ppm; 3.43 A): 2 out of 5 assignments used, quality = 1.00: HA SER 79 + H SER 79 OK 100 100 100 100 2.9-2.9 3.0=100 HB2 SER 79 + H SER 79 OK 94 100 100 94 2.3-3.8 3.7=77, 1.8/326=64...(5) HA VAL 77 - H SER 79 far 0 89 0 - 6.8-7.1 HB2 SER 79 - H SER 379 far 0 100 0 - 9.0-26.0 HA SER 79 - H SER 379 far 0 100 0 - 9.8-26.2 Violated in 0 structures by 0.00 A. Peak 328 from n15no.peaks (4.61, 8.54, 115.25 ppm; 3.24 A): 1 out of 1 assignment used, quality = 0.65: HA ARG 78 + H SER 79 OK 65 68 100 95 2.9-3.3 3.6=75, 3.0/1035=45...(6) Violated in 2 structures by 0.00 A. Peak 329 from n15no.peaks (8.70, 9.09, 119.98 ppm; 4.61 A): 1 out of 3 assignments used, quality = 1.00: H GLU 81 + H LYS 80 OK 100 100 100 100 2.4-2.8 334=100, 1049/4.0=62...(10) H GLU 81 - H LYS 380 far 0 100 0 - 6.4-21.3 H ARG 66 - H LYS 80 far 0 63 0 - 9.9-11.8 Violated in 0 structures by 0.00 A. Peak 330 from n15no.peaks (4.44, 8.54, 115.25 ppm; 3.43 A): 2 out of 5 assignments used, quality = 1.00: HA SER 79 + H SER 79 OK 100 100 100 100 2.9-2.9 3.0=100 HB2 SER 79 + H SER 79 OK 94 100 100 94 2.3-3.8 3.7=77, 1.8/326=64...(5) HA VAL 77 - H SER 79 far 0 89 0 - 6.8-7.1 HB2 SER 79 - H SER 379 far 0 100 0 - 9.0-26.0 HA SER 79 - H SER 379 far 0 100 0 - 9.8-26.2 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 7 assignments used, quality = 1.00: HA SER 79 + H LYS 80 OK 100 100 100 100 2.1-2.3 3.6=100 HB2 SER 79 + H LYS 80 OK 98 100 100 98 2.8-4.4 4.1=95, 330/4.6=22...(6) HB2 SER 79 - H LYS 380 far 0 100 0 - 6.9-22.4 HA SER 79 - H LYS 380 far 0 100 0 - 7.7-23.2 HA VAL 77 - H LYS 80 far 0 89 0 - 8.6-9.6 HA GLU 41 - H LYS 380 far 0 73 0 - 8.7-34.6 HA PHE 47 - H LYS 380 far 0 95 0 - 9.0-28.3 Violated in 0 structures by 0.00 A. Peak 332 from n15no.peaks (3.99, 9.09, 119.98 ppm; 4.38 A): 1 out of 7 assignments used, quality = 1.00: HB3 SER 79 + H LYS 80 OK 100 100 100 100 2.9-4.2 4.1=100 HB3 SER 79 - H LYS 380 far 0 100 0 - 5.9-24.0 HD2 PRO 75 - H LYS 80 far 0 100 0 - 6.2-7.5 HB3 SER 111 - H LYS 80 far 0 100 0 - 7.5-17.3 HA GLN 71 - H LYS 380 far 0 90 0 - 8.7-26.9 HA GLN 91 - H LYS 380 far 0 71 0 - 9.0-29.3 HA GLN 105 - H LYS 380 far 0 81 0 - 9.2-33.7 Violated in 0 structures by 0.00 A. Peak 333 from n15no.peaks (3.79, 9.09, 119.98 ppm; 4.57 A): 1 out of 6 assignments used, quality = 1.00: HA LYS 80 + H LYS 80 OK 100 100 100 100 2.8-2.9 3.0=100 HA2 GLY 94 - H LYS 380 far 0 63 0 - 6.2-33.0 HA3 GLY 94 - H LYS 380 far 0 100 0 - 6.8-32.1 HA LEU 84 - H LYS 80 far 0 78 0 - 7.6-8.1 HA ARG 66 - H LYS 80 far 0 92 0 - 8.2-9.7 HA LYS 80 - H LYS 380 far 0 100 0 - 9.8-20.8 Violated in 0 structures by 0.00 A. Peak 334 from n15no.peaks (9.10, 8.71, 116.92 ppm; 4.08 A): 1 out of 2 assignments used, quality = 0.99: H LYS 80 + H GLU 81 OK 99 100 100 99 2.4-2.8 329=69, 4.0/1049=50...(10) H LYS 80 - H GLU 381 far 0 100 0 - 6.4-21.3 Violated in 0 structures by 0.00 A. Peak 335 from n15no.peaks (7.86, 8.71, 116.92 ppm; 3.45 A): 1 out of 6 assignments used, quality = 0.95: H GLN 82 + H GLU 81 OK 95 97 100 99 2.2-2.7 339=82, 4.4/1050=36...(12) HE21 GLN 71 - H GLU 381 far 0 100 0 - 4.7-25.1 H GLU 85 - H GLU 81 far 0 96 0 - 4.9-5.6 H GLN 82 - H GLU 381 far 0 97 0 - 7.3-21.3 H ALA 43 - H GLU 381 far 0 100 0 - 8.4-32.0 H GLU 85 - H GLU 381 far 0 96 0 - 8.9-21.1 Violated in 0 structures by 0.00 A. Peak 336 from n15no.peaks (8.25, 8.71, 116.92 ppm; 4.71 A): 1 out of 2 assignments used, quality = 0.94: H MET 83 + H GLU 81 OK 94 95 100 100 3.8-4.5 350=89, 338/335=73...(8) H MET 83 - H GLU 381 far 0 95 0 - 9.1-22.7 Violated in 0 structures by 0.00 A. Peak 337 from n15no.peaks (8.04, 8.71, 116.92 ppm; 5.06 A): 1 out of 3 assignments used, quality = 0.96: H LEU 84 + H GLU 81 OK 96 97 100 99 4.5-5.0 2917/2.9=73, 353/336=66...(5) H ARG 78 - H GLU 81 far 0 97 0 - 7.8-8.5 H CYS 49 - H GLU 381 far 0 97 0 - 8.1-31.2 Violated in 0 structures by 0.00 A. Peak 338 from n15no.peaks (8.25, 7.85, 118.66 ppm; 3.55 A): 1 out of 1 assignment used, quality = 0.96: H MET 83 + H GLN 82 OK 96 99 100 97 2.0-2.4 347=71, 4.5/1056=34...(10) Violated in 0 structures by 0.00 A. Peak 339 from n15no.peaks (8.72, 7.85, 118.66 ppm; 3.61 A): 1 out of 2 assignments used, quality = 0.96: H GLU 81 + H GLN 82 OK 96 97 100 100 2.2-2.7 335=93, 3.7/1062=41...(12) H GLU 81 - H GLN 382 far 0 97 0 - 7.3-21.3 Violated in 0 structures by 0.00 A. Peak 340 from n15no.peaks (8.56, 7.85, 118.66 ppm; 4.72 A increased from 3.98 A): 1 out of 3 assignments used, quality = 0.92: H SER 79 + H GLN 82 OK 92 93 100 99 4.1-4.8 322=89, 1031/1056=61...(6) H GLN 105 - H GLN 382 far 0 81 0 - 8.5-32.2 H GLY 39 - H GLN 382 far 0 78 0 - 9.9-35.7 Violated in 1 structures by 0.00 A. Peak 341 from n15no.peaks (3.94, 7.85, 118.66 ppm; 3.54 A): 1 out of 5 assignments used, quality = 0.96: HA GLN 82 + H GLN 82 OK 96 96 100 100 2.7-2.9 3.0=100 QD PRO 38 - H GLN 382 far 0 95 0 - 7.8-31.5 HA LEU 65 - H GLN 382 far 0 76 0 - 8.2-24.1 HA GLN 91 - H GLN 382 far 0 60 0 - 8.6-28.6 HA LEU 89 - H GLN 82 far 0 100 0 - 9.5-12.6 Violated in 0 structures by 0.00 A. Peak 342 from n15no.peaks (4.44, 7.85, 118.66 ppm; 4.48 A): 2 out of 6 assignments used, quality = 0.96: HA SER 79 + H GLN 82 OK 84 100 100 84 4.3-4.5 3.0/340=60, 344/335=30...(5) HB2 SER 79 + H GLN 82 OK 77 100 100 77 2.0-4.1 3.7/340=52, 344/335=28...(5) HA PHE 47 - H GLN 382 far 0 95 0 - 6.9-28.6 HA SER 79 - H GLN 382 far 0 100 0 - 8.3-24.4 HB2 SER 79 - H GLN 382 far 0 100 0 - 8.5-23.0 HA PRO 109 - H GLN 82 far 0 83 0 - 9.8-19.0 Violated in 0 structures by 0.00 A. Peak 343 from n15no.peaks (4.73, 7.85, 118.66 ppm; 4.73 A): 0 out of 0 assignments used, quality = 0.00: Peak 344 from n15no.peaks (4.44, 8.71, 116.92 ppm; 4.34 A increased from 3.85 A): 2 out of 6 assignments used, quality = 0.99: HA SER 79 + H GLU 81 OK 95 100 100 95 3.7-4.4 3.0/346=67, 3.6/334=59...(6) HB2 SER 79 + H GLU 81 OK 86 100 90 96 2.5-4.9 1.8/346=84, 4.1/334=52...(6) HA PHE 47 - H GLU 381 far 0 95 0 - 6.2-27.6 HB2 SER 79 - H GLU 381 far 0 100 0 - 6.3-21.3 HA SER 79 - H GLU 381 far 0 100 0 - 6.7-22.5 HA PRO 109 - H GLU 81 far 0 83 0 - 9.2-20.1 Violated in 0 structures by 0.00 A. Peak 345 from n15no.peaks (3.83, 8.71, 116.92 ppm; 3.41 A): 1 out of 5 assignments used, quality = 1.00: HA GLU 81 + H GLU 81 OK 100 100 100 100 2.8-2.9 2.9=100 HA GLU 81 - H GLU 381 far 0 100 0 - 5.8-19.3 HA2 GLY 110 - H GLU 81 far 0 95 0 - 7.0-16.7 HD3 PRO 112 - H GLU 81 far 0 68 0 - 8.5-13.4 HD3 PRO 112 - H GLU 381 far 0 68 0 - 9.3-21.2 Violated in 0 structures by 0.00 A. Peak 346 from n15no.peaks (3.98, 8.71, 116.92 ppm; 4.06 A): 1 out of 11 assignments used, quality = 0.74: HB3 SER 79 + H GLU 81 OK 74 89 100 84 2.6-4.2 4.1/334=46, 2846=37...(5) HB3 SER 111 - H GLU 81 far 0 93 0 - 4.9-14.5 HA GLN 82 - H GLU 81 far 0 65 0 - 4.9-5.3 HB3 SER 79 - H GLU 381 far 0 89 0 - 5.4-22.6 HA GLN 105 - H GLU 381 far 0 99 0 - 7.4-32.3 HA GLN 91 - H GLU 381 far 0 97 0 - 7.5-28.3 HA ARG 46 - H GLU 381 far 0 100 0 - 7.5-31.7 HD2 PRO 75 - H GLU 81 far 0 83 0 - 8.0-9.1 HA GLN 71 - H GLU 381 far 0 100 0 - 8.3-27.0 HA GLN 82 - H GLU 381 far 0 65 0 - 9.1-22.6 HA PHE 92 - H GLU 381 far 0 95 0 - 9.8-25.3 Violated in 2 structures by 0.02 A. Peak 347 from n15no.peaks (7.86, 8.24, 119.02 ppm; 3.25 A): 2 out of 3 assignments used, quality = 0.95: H GLN 82 + H MET 83 OK 92 97 100 96 2.0-2.4 338=74, 1056/4.5=27...(10) H GLU 85 + H MET 83 OK 33 96 40 85 3.6-4.2 355/348=43, 356=30...(8) HE21 GLN 71 - H MET 383 far 0 100 0 - 8.0-27.0 Violated in 0 structures by 0.00 A. Peak 348 from n15no.peaks (8.05, 8.24, 119.02 ppm; 3.31 A): 1 out of 4 assignments used, quality = 0.99: H LEU 84 + H MET 83 OK 99 100 100 99 2.2-2.8 353=85, 1078/4.0=36...(14) H ARG 78 - H MET 83 far 0 68 0 - 6.1-6.7 H CYS 49 - H MET 383 far 0 71 0 - 8.7-32.0 H ALA 102 - H MET 383 far 0 60 0 - 9.7-34.3 Violated in 0 structures by 0.00 A. Peak 349 from n15no.peaks (8.53, 8.24, 119.02 ppm; 4.66 A): 1 out of 3 assignments used, quality = 0.98: H SER 79 + H MET 83 OK 98 98 100 100 3.6-4.3 320=96, 322/338=54...(6) H LEU 89 - H MET 83 far 0 73 0 - 8.0-9.8 H LEU 68 - H MET 383 far 0 85 0 - 9.8-24.0 Violated in 0 structures by 0.00 A. Peak 350 from n15no.peaks (8.71, 8.24, 119.02 ppm; 4.80 A increased from 4.52 A): 1 out of 2 assignments used, quality = 1.00: H GLU 81 + H MET 83 OK 100 100 100 100 3.8-4.5 336=94, 335/338=76...(8) H GLU 81 - H MET 383 far 0 100 0 - 9.1-22.7 Violated in 0 structures by 0.00 A. Peak 351 from n15no.peaks (3.67, 8.24, 119.02 ppm; 3.56 A): 1 out of 1 assignment used, quality = 0.99: HA MET 83 + H MET 83 OK 99 99 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 352 from n15no.peaks (3.96, 8.24, 119.02 ppm; 3.93 A): 1 out of 4 assignments used, quality = 1.00: HA GLN 82 + H MET 83 OK 100 100 100 100 3.5-3.6 3.6=100 HA ARG 46 - H MET 383 far 0 71 0 - 6.9-32.8 HA GLN 91 - H MET 383 far 0 93 0 - 9.4-28.1 QD PRO 38 - H MET 383 far 0 63 0 - 9.4-31.2 Violated in 0 structures by 0.00 A. Peak 353 from n15no.peaks (8.25, 8.05, 118.79 ppm; 3.42 A): 1 out of 1 assignment used, quality = 0.94: H MET 83 + H LEU 84 OK 94 95 100 100 2.2-2.8 348=94, 4.0/1078=39...(14) Violated in 0 structures by 0.00 A. Peak 354 from n15no.peaks (7.88, 8.05, 118.79 ppm; 3.27 A): 1 out of 3 assignments used, quality = 0.99: H GLU 85 + H LEU 84 OK 99 100 100 99 2.1-3.0 355=90, 1087/1079=55...(10) H GLN 82 - H LEU 84 poor 15 68 23 - 3.1-4.3 HE21 GLN 71 - H LEU 384 far 0 96 0 - 8.9-25.2 Violated in 0 structures by 0.00 A. Peak 355 from n15no.peaks (8.05, 7.87, 117.57 ppm; 3.37 A): 1 out of 4 assignments used, quality = 1.00: H LEU 84 + H GLU 85 OK 100 100 100 100 2.1-3.0 354=100, 1079/1087=58...(9) H CYS 49 - H GLU 385 far 0 71 0 - 6.2-28.5 H ALA 102 - H GLU 385 far 0 60 0 - 7.9-31.1 H ARG 78 - H GLU 85 far 0 68 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 356 from n15no.peaks (8.25, 7.87, 117.57 ppm; 4.69 A): 1 out of 1 assignment used, quality = 0.94: H MET 83 + H GLU 85 OK 94 95 100 99 3.6-4.2 353/354=82, 3.6/385=62...(9) Violated in 0 structures by 0.00 A. Peak 357 from n15no.peaks (7.57, 7.87, 117.57 ppm; 4.54 A): 1 out of 2 assignments used, quality = 0.99: H LEU 87 + H GLU 85 OK 99 100 100 99 3.7-4.5 363/360=75, 3017/3.6=56...(9) H LEU 87 - H GLU 385 far 0 100 0 - 9.4-21.4 Violated in 0 structures by 0.00 A. Peak 358 from n15no.peaks (7.20, 7.87, 117.57 ppm; 3.48 A): 1 out of 4 assignments used, quality = 0.94: H LEU 86 + H GLU 85 OK 94 95 100 99 2.2-2.9 360=91, 363/357=33...(10) HZ PHE 47 - H GLU 85 far 0 76 0 - 6.9-7.9 HD1 TRP 72 - H GLU 85 far 0 68 0 - 9.7-11.1 H LEU 86 - H GLU 385 far 0 95 0 - 9.9-20.5 Violated in 0 structures by 0.00 A. Peak 359 from n15no.peaks (7.57, 7.19, 118.75 ppm; 3.29 A): 1 out of 2 assignments used, quality = 1.00: H LEU 87 + H LEU 86 OK 100 100 100 100 2.2-2.7 363=94, 1108/1096=33...(16) H ARG 46 - H LEU 386 far 0 76 0 - 7.8-30.8 Violated in 0 structures by 0.00 A. Peak 360 from n15no.peaks (7.88, 7.19, 118.75 ppm; 3.52 A): 1 out of 4 assignments used, quality = 1.00: H GLU 85 + H LEU 86 OK 100 100 100 100 2.2-2.9 358=94, 3.6/383=36...(10) H GLN 82 - H LEU 86 far 0 68 0 - 5.6-6.4 H GLN 82 - H LEU 386 far 0 68 0 - 8.6-24.0 H GLU 85 - H LEU 386 far 0 100 0 - 9.9-20.5 Violated in 0 structures by 0.00 A. Peak 361 from n15no.peaks (8.05, 7.19, 118.75 ppm; 4.61 A): 1 out of 2 assignments used, quality = 1.00: H LEU 84 + H LEU 86 OK 100 100 100 100 3.8-4.3 354/360=79, 2.9/383=69...(7) H CYS 49 - H LEU 386 far 0 87 0 - 6.8-29.3 Violated in 0 structures by 0.00 A. Peak 362 from n15no.peaks (8.97, 7.19, 118.75 ppm; 4.69 A increased from 4.41 A): 1 out of 1 assignment used, quality = 1.00: H VAL 88 + H LEU 86 OK 100 100 100 100 3.8-4.7 364/359=79, 372/3.6=64...(13) Violated in 6 structures by 0.04 A. Peak 363 from n15no.peaks (7.20, 7.57, 121.37 ppm; 3.36 A): 1 out of 3 assignments used, quality = 1.00: H LEU 86 + H LEU 87 OK 100 100 100 100 2.2-2.7 359=100, 1096/1108=34...(16) HZ PHE 47 - H LEU 87 far 0 92 0 - 4.0-4.6 HD1 TRP 72 - H LEU 87 far 0 87 0 - 8.3-9.5 Violated in 0 structures by 0.00 A. Peak 364 from n15no.peaks (8.97, 7.57, 121.37 ppm; 3.45 A): 1 out of 1 assignment used, quality = 0.95: H VAL 88 + H LEU 87 OK 95 96 100 100 1.9-2.4 369=88, 4.2/1110=36...(15) Violated in 0 structures by 0.00 A. Peak 365 from n15no.peaks (8.52, 8.96, 123.63 ppm; 3.66 A): 1 out of 3 assignments used, quality = 0.98: H LEU 89 + H VAL 88 OK 98 99 100 100 2.6-3.5 401=98, 4.1/1121=45...(8) H LEU 68 - H VAL 88 far 0 100 0 - 6.9-8.0 H GLN 101 - H VAL 388 far 0 85 0 - 9.8-25.7 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 3 assignments used, quality = 0.94: H LEU 89 + H LEU 87 OK 94 99 100 95 3.2-4.6 365/369=73, 4.1/1107=57...(4) H LEU 68 - H LEU 87 far 0 100 0 - 9.0-9.8 H GLN 101 - H LEU 387 far 0 85 0 - 9.8-27.7 Violated in 1 structures by 0.01 A. Peak 367 from n15no.peaks (7.74, 8.96, 123.63 ppm; 4.89 A): 1 out of 5 assignments used, quality = 1.00: H GLU 90 + H VAL 88 OK 100 100 100 100 3.9-5.0 405=91, 404/401=78...(7) H HIS 51 - H VAL 388 far 0 85 0 - 5.7-22.9 H ALA 63 - H VAL 88 far 0 90 0 - 8.3-10.6 H ALA 63 - H VAL 388 far 0 90 0 - 9.0-16.8 H GLU 90 - H VAL 388 far 0 100 0 - 9.1-20.1 Violated in 4 structures by 0.03 A. Peak 368 from n15no.peaks (7.90, 8.96, 123.63 ppm; 4.92 A): 2 out of 3 assignments used, quality = 0.92: H GLN 91 + H VAL 88 OK 79 85 100 93 4.2-4.9 4.6/367=50, 3155/3.0=48...(6) H GLU 85 + H VAL 88 OK 63 65 98 99 4.5-5.1 3.0/372=78, 3.6/3020=55...(8) H GLN 91 - H VAL 388 far 0 85 0 - 8.9-20.4 Violated in 0 structures by 0.00 A. Peak 369 from n15no.peaks (7.57, 8.96, 123.63 ppm; 3.55 A): 1 out of 1 assignment used, quality = 1.00: H LEU 87 + H VAL 88 OK 100 100 100 100 1.9-2.4 364=96, 1110/4.2=38...(15) Violated in 0 structures by 0.00 A. Peak 370 from n15no.peaks (7.20, 8.96, 123.63 ppm; 4.40 A): 2 out of 4 assignments used, quality = 1.00: H LEU 86 + H VAL 88 OK 100 100 100 100 3.8-4.7 362=82, 359/369=73...(13) HZ PHE 47 + H VAL 88 OK 92 92 100 100 2.1-3.2 321=84, 88/3.0=75...(13) HD1 TRP 72 - H VAL 88 far 0 87 0 - 9.4-10.4 HZ PHE 47 - H VAL 388 far 0 92 0 - 9.9-19.9 Violated in 0 structures by 0.00 A. Peak 371 from n15no.peaks (4.50, 8.96, 123.63 ppm; 4.43 A): 1 out of 4 assignments used, quality = 1.00: HA LEU 87 + H VAL 88 OK 100 100 100 100 3.5-3.6 3.6=100 HA ALA 95 - H VAL 388 far 3 100 3 - 4.5-22.0 HA ALA 95 - H VAL 88 far 0 100 0 - 9.3-13.5 HA LEU 87 - H VAL 388 far 0 100 0 - 9.5-21.6 Violated in 0 structures by 0.00 A. Peak 372 from n15no.peaks (4.06, 8.96, 123.63 ppm; 4.28 A increased from 4.03 A): 1 out of 5 assignments used, quality = 0.98: HA GLU 85 + H VAL 88 OK 98 98 100 100 3.1-4.1 3045=97, 3151/1121=67...(5) HA GLU 90 - H VAL 88 far 0 65 0 - 6.7-7.5 HA GLU 90 - H VAL 388 far 0 65 0 - 7.1-21.5 HA LEU 96 - H VAL 388 far 0 100 0 - 7.2-22.4 HA LEU 68 - H VAL 88 far 0 100 0 - 8.7-9.7 Violated in 5 structures by 0.06 A. Peak 373 from n15no.peaks (3.72, 8.96, 123.63 ppm; 3.72 A): 1 out of 3 assignments used, quality = 0.99: HA VAL 88 + H VAL 88 OK 99 99 100 100 2.6-2.8 3.0=100 HA LEU 93 - H VAL 388 far 0 60 0 - 8.6-20.5 HA LEU 93 - H VAL 88 far 0 60 0 - 10.0-11.7 Violated in 0 structures by 0.00 A. Peak 374 from n15no.peaks (4.50, 7.57, 121.37 ppm; 3.71 A): 1 out of 2 assignments used, quality = 1.00: HA LEU 87 + H LEU 87 OK 100 100 100 100 2.9-2.9 2.9=100 HA ALA 95 - H LEU 387 far 0 100 0 - 7.0-23.7 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 3.3-3.5 3.6=100 HA PRO 98 - H LEU 387 far 0 68 0 - 7.3-30.8 HA GLU 67 - H LEU 87 far 0 71 0 - 9.4-11.3 HA GLU 67 - H LEU 387 far 0 71 0 - 9.6-24.2 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 87 far 0 92 0 - 4.6-4.9 HA2 GLY 94 - H LEU 387 far 0 68 0 - 6.5-26.0 HA LEU 93 - H LEU 387 far 0 81 0 - 9.4-22.7 Violated in 20 structures by 1.02 A. Peak 377 from n15no.peaks (4.49, 7.19, 118.75 ppm; 5.45 A increased from 5.12 A): 1 out of 3 assignments used, quality = 0.99: HA LEU 87 + H LEU 86 OK 99 99 100 100 4.9-5.4 2.9/359=98, 847/1097=75...(6) HA ALA 95 - H LEU 386 far 0 99 0 - 8.6-25.9 HA LEU 87 - H LEU 386 far 0 99 0 - 10.0-23.2 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 3 assignments used, quality = 1.00: HA LEU 86 + H LEU 86 OK 100 100 100 100 2.8-2.9 3.0=100 HA GLU 67 - H LEU 86 far 0 89 0 - 9.8-12.1 HA LEU 86 - H LEU 386 far 0 100 0 - 9.9-22.1 Violated in 0 structures by 0.00 A. Peak 380 from n15no.peaks (4.09, 7.19, 118.75 ppm; 4.05 A): 1 out of 2 assignments used, quality = 0.93: HA GLU 85 + H LEU 86 OK 93 93 100 100 3.3-3.5 3.6=100 HA LEU 96 - H LEU 386 far 0 81 0 - 9.8-25.6 Violated in 0 structures by 0.00 A. Peak 381 from n15no.peaks (3.96, 7.19, 118.75 ppm; 5.50 A increased from 4.68 A): 1 out of 6 assignments used, quality = 0.68: HA GLN 82 + H LEU 86 OK 68 100 100 68 4.2-5.4 385/360=66, 220/4.0=5 HA ARG 46 - H LEU 386 far 9 71 13 - 5.2-30.5 HA LEU 89 - H LEU 86 far 0 83 0 - 6.7-8.3 HA GLN 91 - H LEU 386 far 0 93 0 - 8.1-24.6 HA PRO 112 - H LEU 86 far 0 73 0 - 9.0-12.8 HA GLN 91 - H LEU 86 far 0 93 0 - 9.4-10.6 Violated in 0 structures by 0.00 A. Peak 382 from n15no.peaks (3.67, 7.19, 118.75 ppm; 4.21 A increased from 3.96 A): 1 out of 1 assignment used, quality = 0.95: HA MET 83 + H LEU 86 OK 95 99 100 96 3.3-4.2 3062/4.4=50, 3.6/361=49...(7) Violated in 3 structures by 0.03 A. Peak 383 from n15no.peaks (3.78, 7.19, 118.75 ppm; 4.36 A): 1 out of 11 assignments used, quality = 0.92: HA LEU 84 + H LEU 86 OK 92 92 100 100 3.3-4.1 3.6/360=68, 2.9/361=59...(12) HD3 PRO 112 - H LEU 86 far 0 63 0 - 5.9-9.3 HA ARG 66 - H LEU 86 far 0 78 0 - 6.4-7.7 HA LYS 80 - H LEU 86 far 0 96 0 - 6.5-7.7 HA2 GLY 94 - H LEU 386 far 0 81 0 - 7.0-27.6 HA3 GLY 94 - H LEU 386 far 0 97 0 - 7.2-26.9 HA LEU 45 - H LEU 386 far 0 92 0 - 8.8-31.7 HA LYS 80 - H LEU 386 far 0 96 0 - 9.1-22.7 HA LEU 93 - H LEU 386 far 0 68 0 - 9.2-24.1 HA LEU 62 - H LEU 86 far 0 100 0 - 9.5-11.9 HA GLU 113 - H LEU 86 far 0 83 0 - 9.5-15.1 Violated in 0 structures by 0.00 A. Peak 384 from n15no.peaks (4.08, 7.87, 117.57 ppm; 3.49 A): 1 out of 7 assignments used, quality = 0.99: HA GLU 85 + H GLU 85 OK 99 99 100 100 2.7-2.8 3.0=100 HA LEU 68 - H GLU 385 far 0 96 0 - 8.3-23.5 HA ALA 63 - H GLU 85 far 0 78 0 - 8.5-10.7 HA LEU 96 - H GLU 385 far 0 95 0 - 8.7-25.8 HA ALA 63 - H GLU 385 far 0 78 0 - 9.6-19.4 HA TYR 52 - H GLU 385 far 0 78 0 - 9.6-25.1 HA GLU 114 - H GLU 85 far 0 99 0 - 9.7-16.5 Violated in 0 structures by 0.00 A. Peak 385 from n15no.peaks (3.94, 7.87, 117.57 ppm; 4.43 A increased from 3.73 A): 1 out of 6 assignments used, quality = 0.79: HA GLN 82 + H GLU 85 OK 79 96 100 83 3.4-4.7 3.6/356=53, 2930=38...(5) HA GLN 91 - H GLU 385 far 0 60 0 - 5.9-24.6 HA LEU 89 - H GLU 85 far 0 100 0 - 6.3-8.5 HA LEU 65 - H GLU 385 far 0 76 0 - 8.0-20.5 HA LEU 65 - H GLU 85 far 0 76 0 - 9.2-11.0 HA LEU 89 - H GLU 385 far 0 100 0 - 9.8-19.1 Violated in 2 structures by 0.02 A. Peak 386 from n15no.peaks (3.78, 7.87, 117.57 ppm; 3.90 A): 1 out of 12 assignments used, quality = 0.92: HA LEU 84 + H GLU 85 OK 92 92 100 100 3.2-3.6 3.6=100 HA2 GLY 94 - H GLU 385 far 0 81 0 - 4.7-27.7 HA LYS 80 - H GLU 85 far 0 96 0 - 4.8-5.5 HD3 PRO 112 - H GLU 85 far 0 63 0 - 5.1-8.8 HA ARG 66 - H GLU 85 far 0 78 0 - 5.1-6.7 HA3 GLY 94 - H GLU 385 far 0 97 0 - 6.0-27.0 HA LEU 93 - H GLU 385 far 0 68 0 - 6.8-24.4 HA GLU 113 - H GLU 85 far 0 83 0 - 8.1-14.1 HA LEU 62 - H GLU 85 far 0 100 0 - 8.5-11.0 HA LEU 45 - H GLU 385 far 0 92 0 - 9.3-31.1 HA LEU 62 - H GLU 385 far 0 100 0 - 9.4-16.3 HA GLU 113 - H GLU 385 far 0 83 0 - 9.9-18.7 Violated in 0 structures by 0.00 A. Peak 387 from n15no.peaks (3.78, 8.05, 118.79 ppm; 3.34 A): 2 out of 7 assignments used, quality = 0.99: HA LEU 84 + H LEU 84 OK 92 92 100 100 2.7-2.9 2.9=100 HA LYS 80 + H LEU 84 OK 82 96 98 88 2.5-3.5 2903/353=26, 2904=26...(11) HA2 GLY 94 - H LEU 384 far 0 81 0 - 4.4-29.0 HA ARG 66 - H LEU 84 far 0 78 0 - 5.2-6.5 HA3 GLY 94 - H LEU 384 far 0 97 0 - 5.8-28.1 HD3 PRO 112 - H LEU 84 far 0 63 0 - 7.5-11.6 HA LEU 93 - H LEU 384 far 0 68 0 - 7.7-25.9 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 4 assignments used, quality = 0.99: H GLN 64 + HE22 GLN 64 OK 99 99 100 100 3.4-5.4 188/1.7=94, 907/3.5=92...(8) H LEU 62 - HE22 GLN 64 far 15 100 15 - 4.9-8.5 H GLN 64 - HE22 GLN 364 far 5 99 5 - 4.4-16.9 H LEU 62 - HE22 GLN 364 far 0 100 0 - 7.8-14.9 Violated in 0 structures by 0.00 A. Peak 389 from n15no.peaks (4.23, 7.73, 121.10 ppm; 4.30 A increased from 3.44 A): 1 out of 11 assignments used, quality = 0.91: HA GLU 60 + H ALA 63 OK 91 97 98 97 2.9-4.4 2225/900=74, 3.6/178=70...(5) HA GLU 53 - H ALA 363 far 10 100 10 - 4.1-18.1 HA ALA 117 - H ALA 363 far 5 99 5 - 4.5-16.6 HA GLU 60 - H ALA 363 far 0 97 0 - 5.2-13.7 HA2 GLY 57 - H ALA 363 far 0 68 0 - 5.9-15.9 HA ALA 117 - H ALA 63 far 0 99 0 - 7.0-13.9 HA THR 56 - H ALA 363 far 0 85 0 - 7.4-17.5 HA2 GLY 57 - H ALA 63 far 0 68 0 - 7.5-10.2 HA GLU 53 - H ALA 63 far 0 100 0 - 8.1-13.4 HA GLU 67 - H ALA 63 far 0 78 0 - 8.2-9.6 HA THR 56 - H ALA 63 far 0 85 0 - 9.0-10.6 Violated in 3 structures by 0.00 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 TYR 52 - H ALA 363 far 7 100 8 - 3.1-15.0 HA GLN 64 - H ALA 63 far 0 87 0 - 4.6-5.5 HA ALA 63 - H ALA 363 far 0 100 0 - 5.0-11.5 HA TYR 52 - H ALA 63 far 0 100 0 - 5.4-9.3 HA GLU 114 - H ALA 363 far 0 92 0 - 6.3-17.8 HD2 PRO 58 - H ALA 363 far 0 97 0 - 6.4-15.6 HA GLU 114 - H ALA 63 far 0 92 0 - 7.7-15.6 HA GLN 64 - H ALA 363 far 0 87 0 - 7.9-15.3 HD2 PRO 58 - H ALA 63 far 0 97 0 - 8.3-11.2 HA GLU 85 - H ALA 63 far 0 60 0 - 9.1-11.1 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 13 assignments used, quality = 1.00: HA LEU 62 + H ALA 63 OK 100 100 100 100 3.2-3.6 3.6=100 HA GLU 113 - H ALA 63 poor 16 83 28 71 3.4-11.8 3.9/896=41, 3837/8311=21...(7) HA GLU 113 - H ALA 363 far 8 83 10 - 3.6-13.9 HA LEU 62 - H ALA 363 far 0 100 0 - 5.7-10.5 HA3 GLY 94 - H ALA 363 far 0 97 0 - 6.7-20.0 HA ARG 66 - H ALA 63 far 0 78 0 - 7.0-8.1 HA LEU 93 - H ALA 63 far 0 68 0 - 7.7-13.2 HA2 GLY 94 - H ALA 363 far 0 81 0 - 7.9-20.7 HD3 PRO 112 - H ALA 63 far 0 63 0 - 8.3-10.3 HD3 PRO 112 - H ALA 363 far 0 63 0 - 8.5-14.4 HA LEU 93 - H ALA 363 far 0 68 0 - 9.0-18.5 HA ARG 66 - H ALA 363 far 0 78 0 - 9.7-16.6 HA LEU 45 - H ALA 363 far 0 92 0 - 9.9-22.5 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 7 assignments used, quality = 0.00: HA ALA 117 - H GLN 364 far 6 73 8 - 3.3-17.6 HB THR 56 - H GLN 364 far 4 71 5 - 2.5-17.6 HA THR 56 - H GLN 364 far 0 96 0 - 4.6-19.3 HA ALA 55 - H GLN 364 far 0 93 0 - 6.3-18.9 HB THR 56 - H GLN 64 far 0 71 0 - 8.2-9.8 HA THR 56 - H GLN 64 far 0 96 0 - 9.2-11.0 HA ALA 117 - H GLN 64 far 0 73 0 - 9.4-15.6 Violated in 17 structures by 3.50 A. Peak 393 from n15no.peaks (4.12, 8.13, 118.48 ppm; 3.11 A): 2 out of 10 assignments used, quality = 1.00: HA GLN 64 + H GLN 64 OK 100 100 100 100 2.5-2.9 3.0=100 HA ALA 63 + H GLN 64 OK 70 73 100 96 3.4-3.6 3.6=66, 2.1/1697=65...(6) HA ALA 63 - H GLN 364 far 2 73 3 - 3.5-13.7 HA TYR 52 - H GLN 364 far 0 73 0 - 4.7-16.3 HA PHE 50 - H GLN 64 far 0 90 0 - 4.8-8.6 HA TYR 52 - H GLN 64 far 0 73 0 - 5.9-9.1 HA PHE 50 - H GLN 364 far 0 90 0 - 6.0-18.7 HD2 PRO 112 - H GLN 364 far 0 99 0 - 7.5-17.3 HA GLN 64 - H GLN 364 far 0 100 0 - 7.6-17.5 HD2 PRO 112 - H GLN 64 far 0 99 0 - 8.4-13.3 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 = 0.83: HA GLN 64 + HE22 GLN 64 OK 83 95 88 100 4.7-6.2 5.1=100 HA PHE 50 - HE22 GLN 64 far 2 99 3 - 4.9-9.6 HA GLN 64 - HE22 GLN 364 far 2 95 3 - 4.2-19.7 HA PHE 50 - HE22 GLN 364 far 0 99 0 - 6.6-19.8 Violated in 13 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 9 assignments used, quality = 1.00: HA GLN 64 + HE21 GLN 64 OK 100 100 100 100 4.7-5.5 5.1=100 HA ALA 63 - HE21 GLN 64 far 11 73 15 - 5.2-8.0 HA PHE 50 - HE21 GLN 364 far 5 90 5 - 5.6-18.6 HA PHE 50 - HE21 GLN 64 far 5 90 5 - 5.6-10.4 HA TYR 52 - HE21 GLN 364 far 4 73 5 - 3.9-14.8 HA ALA 63 - HE21 GLN 364 far 4 73 5 - 4.8-15.2 HA GLN 64 - HE21 GLN 364 far 2 100 3 - 5.6-18.5 HA TYR 52 - HE21 GLN 64 lone 2 73 55 4 2.8-10.1 2084/915=3 HD2 PRO 112 - HE21 GLN 364 far 0 99 0 - 9.6-19.0 Violated in 0 structures by 0.00 A. Peak 397 from n15no.peaks (7.55, 7.65, 118.26 ppm; 3.37 A): 1 out of 3 assignments used, quality = 0.91: H ARG 46 + H PHE 47 OK 91 99 100 92 2.4-2.7 3.4/677=43, 4.6=38...(8) H LEU 87 - H PHE 347 far 0 87 0 - 9.1-26.8 H LEU 87 - H PHE 47 far 0 87 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 398 from n15no.peaks (8.59, 7.62, 108.98 ppm; 5.50 A increased from 5.03 A): 1 out of 2 assignments used, quality = 0.91: H GLU 60 + H GLY 57 OK 91 98 95 98 4.4-6.5 1776/827=74, 859/4.8=58...(5) H GLU 60 - H GLY 357 far 7 98 8 - 4.2-11.7 Violated in 9 structures by 0.09 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 2 96 3 - 5.1-10.7 HE22 GLN 59 - H GLY 357 far 0 96 0 - 5.4-13.4 HZ PHE 92 - H GLY 357 far 0 97 0 - 6.2-14.0 HZ PHE 92 - H GLY 57 far 0 97 0 - 8.0-9.7 QD PHE 92 - H GLY 57 far 0 90 0 - 8.2-10.4 QD PHE 92 - H GLY 357 far 0 90 0 - 8.6-12.9 Violated in 20 structures by 2.30 A. Peak 400 from n15no.peaks (6.55, 7.62, 108.98 ppm; 5.05 A): 1 out of 2 assignments used, quality = 0.92: QE TYR 52 + H GLY 57 OK 92 96 98 99 2.1-5.6 2183/821=74, 236/827=67...(11) QE TYR 52 - H GLY 357 poor 7 96 28 27 2.7-10.8 2160/4.8=14, 2180/4.8=11...(4) Violated in 2 structures by 0.05 A. Peak 401 from n15no.peaks (8.97, 8.51, 120.96 ppm; 3.62 A): 1 out of 2 assignments used, quality = 0.99: H VAL 88 + H LEU 89 OK 99 100 100 100 2.6-3.5 365=95, 1121/4.1=44...(8) H VAL 88 - H GLN 401 far 0 86 0 - 9.8-25.7 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 6 assignments used, quality = 0.00: QE PHE 47 - H GLU 90 far 17 99 18 - 4.8-5.9 HH2 TRP 72 - H GLU 90 far 0 76 0 - 5.7-7.5 HZ2 TRP 72 - H GLU 90 far 0 97 0 - 7.8-9.1 H GLU 67 - H GLU 390 far 0 95 0 - 8.1-20.5 QE PHE 47 - H GLU 390 far 0 99 0 - 9.5-18.1 H ILE 100 - H GLU 390 far 0 95 0 - 9.6-26.1 Violated in 19 structures by 0.45 A. Peak 403 from n15no.peaks (7.93, 7.75, 116.53 ppm; 3.70 A): 1 out of 2 assignments used, quality = 0.86: H GLN 91 + H GLU 90 OK 86 98 100 88 1.9-2.9 1157/3.3=55, 4.6=51...(6) H ALA 115 - H GLU 90 far 0 83 0 - 7.4-9.7 Violated in 0 structures by 0.00 A. Peak 404 from n15no.peaks (8.51, 7.75, 116.53 ppm; 3.65 A): 1 out of 4 assignments used, quality = 1.00: H LEU 89 + H GLU 90 OK 100 100 100 100 2.3-3.2 412=94, 3.9/1144=46...(10) H LEU 89 - H GLU 390 far 0 100 0 - 8.3-18.7 H ALA 116 - H GLU 90 far 0 100 0 - 8.7-10.4 H GLN 101 - H GLU 390 far 0 96 0 - 10.0-25.4 Violated in 0 structures by 0.00 A. Peak 405 from n15no.peaks (8.96, 7.75, 116.53 ppm; 5.04 A increased from 4.75 A): 1 out of 2 assignments used, quality = 1.00: H VAL 88 + H GLU 90 OK 100 100 100 100 3.9-5.0 367=100, 401/404=80...(7) H VAL 88 - H GLU 390 far 0 100 0 - 9.1-20.1 Violated in 2 structures by 0.00 A. Peak 406 from n15no.peaks (9.17, 7.75, 116.53 ppm; 5.05 A): 1 out of 1 assignment used, quality = 0.92: H PHE 92 + H GLU 90 OK 92 95 100 97 3.6-4.7 413/403=78, 2935/3.6=60...(4) Violated in 0 structures by 0.00 A. Peak 407 from n15no.peaks (4.50, 7.75, 116.53 ppm; 4.32 A): 1 out of 3 assignments used, quality = 0.83: HA LEU 87 + H GLU 90 OK 83 100 100 83 2.9-4.0 3.6/367=47, 3204/1143=46 HA ALA 95 - H GLU 390 far 0 100 0 - 7.8-21.7 HA ALA 95 - H GLU 90 far 0 100 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 408 from n15no.peaks (4.18, 7.75, 116.53 ppm; 5.22 A increased from 4.40 A): 1 out of 2 assignments used, quality = 0.94: HA LEU 86 + H GLU 90 OK 94 96 100 98 4.0-5.3 3087=70, 1886/1146=66...(4) HA PRO 98 - H GLU 390 far 0 89 0 - 8.0-28.7 Violated in 2 structures by 0.01 A. Peak 409 from n15no.peaks (4.05, 7.75, 116.53 ppm; 3.51 A): 1 out of 5 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 85 - H GLU 90 far 6 81 8 - 3.8-5.7 HA GLU 85 - H GLU 390 far 0 81 0 - 6.9-19.9 HA GLU 90 - H GLU 390 far 0 92 0 - 8.3-23.0 HA LEU 96 - H GLU 390 far 0 93 0 - 8.4-21.9 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 10 assignments used, quality = 0.99: HA LEU 89 + H GLU 90 OK 99 99 100 100 3.4-3.6 3.6=100 HA GLN 91 - H GLU 90 far 2 65 3 - 4.6-5.4 HA ALA 115 - H GLU 90 far 0 99 0 - 7.6-11.4 HA GLN 82 - H GLU 390 far 0 97 0 - 7.7-25.6 HA LEU 65 - H GLU 90 far 0 71 0 - 8.1-10.4 HA GLN 82 - H GLU 90 far 0 97 0 - 8.3-10.5 HA LEU 89 - H GLU 390 far 0 99 0 - 8.7-18.3 HA GLN 91 - H GLU 390 far 0 65 0 - 9.1-22.6 HA GLN 59 - H GLU 390 far 0 95 0 - 9.2-19.2 HA ALA 116 - H GLU 90 far 0 87 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 411 from n15no.peaks (3.78, 7.75, 116.53 ppm; 5.49 A increased from 4.88 A): 1 out of 18 assignments used, quality = 0.62: HD3 PRO 112 + H GLU 90 OK 62 65 100 95 3.9-5.8 470/404=75, 3758/1144=41...(6) HA2 GLY 94 - H GLU 390 far 6 78 8 - 5.6-23.9 HA LEU 62 - H GLU 390 far 2 100 3 - 6.0-16.0 HA LEU 62 - H GLU 90 far 0 100 0 - 6.3-9.5 HA3 GLY 94 - H GLU 90 far 0 98 0 - 6.3-9.3 HA3 GLY 94 - H GLU 390 far 0 98 0 - 6.4-23.0 HA GLU 113 - H GLU 390 far 0 85 0 - 6.5-19.4 HA ARG 66 - H GLU 390 far 0 81 0 - 7.2-19.5 HA LEU 84 - H GLU 90 far 0 90 0 - 7.2-8.5 HA LEU 93 - H GLU 90 far 0 65 0 - 7.2-8.8 HD3 PRO 112 - H GLU 390 far 0 65 0 - 7.3-18.3 HA GLU 113 - H GLU 90 far 0 85 0 - 7.4-11.7 HA2 GLY 94 - H GLU 90 far 0 78 0 - 7.5-10.1 HA LYS 80 - H GLU 390 far 0 97 0 - 7.5-23.8 HA ARG 66 - H GLU 90 far 0 81 0 - 7.9-9.3 HA LEU 45 - H GLU 390 far 0 90 0 - 7.9-29.1 HA LEU 84 - H GLU 390 far 0 90 0 - 9.2-20.9 HA LEU 93 - H GLU 390 far 0 65 0 - 9.8-21.0 Violated in 3 structures by 0.03 A. Peak 412 from n15no.peaks (7.76, 8.51, 120.96 ppm; 3.69 A): 1 out of 9 assignments used, quality = 0.97: H GLU 90 + H LEU 89 OK 97 97 100 100 2.3-3.2 404=97, 1144/3.9=46...(10) H ALA 117 - H GLN 401 far 0 87 0 - 5.7-22.6 H GLY 94 - H LEU 389 far 0 87 0 - 6.1-21.1 H GLY 94 - H LEU 89 far 0 87 0 - 6.8-8.8 H GLY 94 - H GLN 101 far 0 70 0 - 7.4-8.9 H ALA 63 - H LEU 89 far 0 60 0 - 7.8-10.4 H GLU 90 - H LEU 389 far 0 97 0 - 8.3-18.7 H ALA 63 - H LEU 389 far 0 60 0 - 9.3-16.0 H GLU 90 - H GLN 401 far 0 82 0 - 10.0-25.4 Violated in 0 structures by 0.00 A. Peak 413 from n15no.peaks (9.16, 7.92, 119.05 ppm; 3.53 A): 1 out of 1 assignment used, quality = 0.98: H PHE 92 + H GLN 91 OK 98 99 100 99 2.0-2.6 420=85, 427/2.9=28...(11) 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 12 assignments used, quality = 0.80: HA ARG 48 + HE21 GLN 91 OK 80 97 95 88 2.3-4.5 1996=68, 1995/1.7=57, ~1162=8 HA GLU 113 - HE21 GLN 391 far 11 71 15 - 3.0-21.3 HD3 PRO 112 - HE21 GLN 391 far 7 89 8 - 4.3-21.7 HD3 PRO 112 - HE21 GLN 91 far 0 89 0 - 6.3-12.2 HA ARG 66 - HE21 GLN 391 far 0 76 0 - 6.4-22.6 HA ARG 66 - HE21 GLN 91 far 0 76 0 - 8.0-11.7 HA GLU 113 - HE21 GLN 91 far 0 71 0 - 8.9-14.4 HD2 PRO 97 - HE21 GLN 91 far 0 100 0 - 8.9-11.1 HA GLU 81 - HE21 GLN 391 far 0 97 0 - 9.3-28.2 HD3 PRO 58 - HE21 GLN 391 far 0 99 0 - 9.3-19.6 HA2 GLY 110 - HE21 GLN 91 far 0 100 0 - 9.8-16.2 HA2 GLY 110 - HE21 GLN 391 far 0 100 0 - 10.0-27.9 Violated in 0 structures by 0.00 A. Peak 415 from n15no.peaks (3.97, 6.67, 114.91 ppm; 4.98 A): 2 out of 11 assignments used, quality = 1.00: HA GLN 91 + HE21 GLN 91 OK 100 100 100 100 1.8-5.1 5.0=100 HA PHE 92 + HE21 GLN 91 OK 56 81 98 71 2.5-5.0 3232/1064=47...(5) HA PRO 112 - HE21 GLN 391 far 15 99 15 - 3.4-20.1 HA GLN 59 - HE21 GLN 391 far 14 90 15 - 4.7-20.8 HB3 SER 111 - HE21 GLN 391 far 0 78 0 - 6.0-25.4 HA PRO 112 - HE21 GLN 91 far 0 99 0 - 7.4-10.6 HA ARG 46 - HE21 GLN 91 far 0 98 0 - 7.5-9.8 HA PHE 92 - HE21 GLN 391 far 0 81 0 - 7.8-16.3 HA GLN 59 - HE21 GLN 91 far 0 90 0 - 8.6-13.4 HA GLN 91 - HE21 GLN 391 far 0 100 0 - 9.6-21.2 HA GLN 105 - HE21 GLN 91 far 0 100 0 - 10.0-15.0 Violated in 0 structures by 0.00 A. Peak 416 from n15no.peaks (4.51, 6.67, 114.91 ppm; 5.47 A): 1 out of 5 assignments used, quality = 0.66: HA ALA 95 + HE21 GLN 91 OK 66 95 70 100 2.4-5.4 2.1/1064=96, ~1719=77...(6) HA CYS 49 - HE21 GLN 91 lone 0 85 35 1 4.3-7.2 HA LEU 87 - HE21 GLN 91 far 0 92 0 - 7.0-9.2 HA ALA 95 - HE21 GLN 391 far 0 95 0 - 7.5-17.2 HA CYS 49 - HE21 GLN 391 far 0 85 0 - 9.2-24.8 Violated in 0 structures by 0.00 A. Peak 417 from n15no.peaks (6.68, 6.44, 114.91 ppm; 3.60 A): 1 out of 3 assignments used, quality = 0.99: HE21 GLN 91 + HE22 GLN 91 OK 99 99 100 100 1.7-1.7 1.7=100 HE22 GLN 105 - HE22 GLN 91 far 0 90 0 - 7.0-11.3 HE21 GLN 91 - HE22 GLN 391 far 0 99 0 - 9.2-19.9 Violated in 0 structures by 0.00 A. Peak 418 from n15no.peaks (6.45, 6.67, 114.91 ppm; 3.38 A): 1 out of 2 assignments used, quality = 0.99: HE22 GLN 91 + HE21 GLN 91 OK 99 99 100 100 1.7-1.7 1.7=100 HE22 GLN 91 - HE21 GLN 391 far 0 99 0 - 9.2-19.9 Violated in 0 structures by 0.00 A. Peak 419 from n15no.peaks (8.14, 9.15, 120.25 ppm; 3.73 A): 1 out of 6 assignments used, quality = 0.99: H LEU 93 + H PHE 92 OK 99 99 100 100 2.6-3.5 421=99, 444/429=53...(12) HE1 HIS 51 - H PHE 392 far 2 89 3 - 4.2-22.6 H LEU 62 - H PHE 92 far 0 81 0 - 5.0-8.5 H LEU 62 - H PHE 392 far 0 81 0 - 5.5-13.5 H GLN 64 - H PHE 92 far 0 96 0 - 7.5-10.2 H GLN 64 - H PHE 392 far 0 96 0 - 8.3-14.7 Violated in 0 structures by 0.00 A. Peak 420 from n15no.peaks (7.92, 9.15, 120.25 ppm; 3.73 A): 1 out of 3 assignments used, quality = 1.00: H GLN 91 + H PHE 92 OK 100 100 100 100 2.0-2.6 413=99, 2.9/427=31...(11) H ALA 115 - H PHE 92 far 0 65 0 - 7.4-8.8 H ALA 115 - H PHE 392 far 0 65 0 - 8.6-19.5 Violated in 0 structures by 0.00 A. Peak 421 from n15no.peaks (9.15, 8.13, 115.07 ppm; 3.68 A): 1 out of 1 assignment used, quality = 1.00: H PHE 92 + H LEU 93 OK 100 100 100 100 2.6-3.5 419=96, 429/444=52...(12) Violated in 0 structures by 0.00 A. Peak 422 from n15no.peaks (8.14, 7.78, 104.10 ppm; 3.43 A): 1 out of 7 assignments used, quality = 0.99: H LEU 93 + H GLY 94 OK 99 99 100 100 2.6-3.1 438=93, 765/1178=37...(17) H LEU 62 - H GLY 394 far 0 81 0 - 4.9-16.8 HE1 HIS 51 - H GLY 394 far 0 89 0 - 6.0-21.4 H LEU 62 - H GLY 94 far 0 81 0 - 7.0-11.4 H GLN 64 - H GLY 394 far 0 96 0 - 8.8-17.5 H LEU 93 - H GLY 394 far 0 99 0 - 9.0-19.3 H GLN 64 - H GLY 94 far 0 96 0 - 9.9-13.3 Violated in 0 structures by 0.00 A. Peak 423 from n15no.peaks (7.78, 7.61, 121.42 ppm; 3.25 A): 1 out of 6 assignments used, quality = 1.00: H GLY 94 + H ALA 95 OK 100 100 100 100 2.2-2.9 431=100, 1177/2.9=34...(17) H ALA 117 - H ALA 395 far 2 85 3 - 3.8-20.9 H ALA 61 - H ALA 95 far 0 97 0 - 5.2-11.0 H ALA 61 - H ALA 395 far 0 97 0 - 5.5-14.9 H ALA 117 - H ALA 95 far 0 85 0 - 9.1-11.6 H GLY 94 - H ALA 395 far 0 100 0 - 9.9-18.1 Violated in 0 structures by 0.00 A. Peak 424 from n15no.peaks (6.91, 9.15, 120.25 ppm; 4.62 A): 1 out of 10 assignments used, quality = 0.99: QD PHE 92 + H PHE 92 OK 99 99 100 100 3.7-4.2 4.5=100 HE22 GLN 59 - H PHE 392 far 5 100 5 - 4.6-17.0 H LEU 96 - H PHE 92 far 2 71 3 - 5.2-8.8 QD PHE 92 - H PHE 392 far 0 99 0 - 6.7-11.9 H PHE 50 - H PHE 92 far 0 92 0 - 6.8-8.6 H PHE 50 - H PHE 392 far 0 92 0 - 7.0-21.0 H LEU 96 - H PHE 392 far 0 71 0 - 7.4-17.5 HZ PHE 92 - H PHE 92 far 0 87 0 - 7.6-7.9 HZ PHE 92 - H PHE 392 far 0 87 0 - 8.3-15.3 HE22 GLN 59 - H PHE 92 far 0 100 0 - 9.4-12.9 Violated in 0 structures by 0.00 A. Peak 425 from n15no.peaks (7.37, 9.15, 120.25 ppm; 5.50 A): 1 out of 5 assignments used, quality = 0.97: QE PHE 47 + H PHE 92 OK 97 100 98 100 4.2-5.3 2397/1170=82...(10) H GLU 67 - H PHE 392 far 0 81 0 - 7.9-16.5 H GLU 67 - H PHE 92 far 0 81 0 - 8.4-10.7 HZ2 TRP 72 - H PHE 92 far 0 100 0 - 9.9-12.2 QE PHE 47 - H PHE 392 far 0 100 0 - 10.0-16.9 Violated in 0 structures by 0.00 A. Peak 426 from n15no.peaks (7.62, 9.15, 120.25 ppm; 5.50 A increased from 5.06 A): 1 out of 6 assignments used, quality = 0.97: H ALA 95 + H PHE 92 OK 97 100 98 100 4.2-5.4 449/3.0=94, 431/430=79...(9) HE21 GLN 59 - H PHE 392 far 5 100 5 - 5.7-18.0 HE21 GLN 101 - H PHE 92 far 2 100 3 - 6.0-10.8 H ALA 95 - H PHE 392 far 0 100 0 - 6.6-17.4 HE21 GLN 101 - H PHE 392 far 0 100 0 - 8.5-21.7 HE21 GLN 59 - H PHE 92 far 0 100 0 - 10.0-13.7 Violated in 0 structures by 0.00 A. Peak 427 from n15no.peaks (3.98, 9.15, 120.25 ppm; 3.54 A): 2 out of 11 assignments used, quality = 1.00: HA GLN 91 + H PHE 92 OK 98 98 100 100 3.3-3.6 3.6=97, 2.9/413=55...(8) HA PHE 92 + H PHE 92 OK 93 93 100 100 2.5-2.8 3.0=100 HA PRO 112 - H PHE 92 far 0 100 0 - 4.2-6.2 HA GLN 59 - H PHE 392 far 0 76 0 - 5.2-16.6 HB3 SER 111 - H PHE 92 far 0 92 0 - 6.4-10.3 HA GLN 59 - H PHE 92 far 0 76 0 - 7.4-10.3 HA PRO 112 - H PHE 392 far 0 100 0 - 7.7-16.5 HB3 SER 111 - H PHE 392 far 0 92 0 - 8.2-21.6 HA GLN 91 - H PHE 392 far 0 98 0 - 8.5-20.3 HA PHE 92 - H PHE 392 far 0 93 0 - 9.5-15.5 HA GLN 105 - H PHE 92 far 0 100 0 - 9.7-13.0 Violated in 0 structures by 0.00 A. Peak 428 from n15no.peaks (3.76, 9.15, 120.25 ppm; 4.33 A): 0 out of 8 assignments used, quality = 0.00: HA LEU 62 - H PHE 92 far 11 73 15 - 3.4-6.5 HA LEU 93 - H PHE 92 far 0 100 0 - 5.0-5.9 HA LEU 62 - H PHE 392 far 0 73 0 - 5.4-13.9 HA2 GLY 94 - H PHE 392 far 0 100 0 - 5.5-20.8 HA2 GLY 94 - H PHE 92 far 0 100 0 - 6.0-7.3 HA LEU 84 - H PHE 92 far 0 99 0 - 8.2-9.8 HA LEU 93 - H PHE 392 far 0 100 0 - 9.5-17.4 HA LEU 84 - H PHE 392 far 0 99 0 - 9.6-20.2 Violated in 19 structures by 0.42 A. Peak 429 from n15no.peaks (3.08, 9.15, 120.25 ppm; 3.28 A): 1 out of 6 assignments used, quality = 0.85: HB2 PHE 92 + H PHE 92 OK 85 89 100 96 2.2-2.7 4.1=53, 1.8/3247=48...(11) HD2 ARG 66 - H PHE 392 far 0 100 0 - 5.5-19.8 HB2 CYS 49 - H PHE 392 far 0 100 0 - 6.0-25.0 HD2 ARG 66 - H PHE 92 far 0 100 0 - 7.2-12.7 HE2 LYS 80 - H PHE 392 far 0 100 0 - 8.2-25.9 HB2 PHE 92 - H PHE 392 far 0 89 0 - 8.6-15.5 Violated in 0 structures by 0.00 A. Peak 430 from n15no.peaks (9.16, 7.78, 104.10 ppm; 4.73 A): 1 out of 2 assignments used, quality = 0.99: H PHE 92 + H GLY 94 OK 99 99 100 99 3.2-4.4 419/422=76, 3.6/1861=66...(9) H PHE 92 - H GLY 394 far 0 99 0 - 7.5-19.0 Violated in 0 structures by 0.00 A. Peak 431 from n15no.peaks (7.62, 7.78, 104.10 ppm; 3.23 A): 1 out of 4 assignments used, quality = 1.00: H ALA 95 + H GLY 94 OK 100 100 100 100 2.2-2.9 423=98, 2.9/1177=33...(17) HE21 GLN 59 - H GLY 394 far 7 100 8 - 3.1-20.6 HE21 GLN 101 - H GLY 94 far 7 100 8 - 3.5-6.8 H ALA 95 - H GLY 394 far 0 100 0 - 9.9-18.1 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): 2 out of 5 assignments used, quality = 0.99: QD PHE 92 + H GLY 94 OK 93 93 100 100 3.4-5.0 4.3/422=72, 2.5/437=61...(14) H LEU 96 + H GLY 94 OK 92 100 93 100 3.4-5.3 4.6/431=69, 3.6/1177=68...(11) HE22 GLN 59 - H GLY 394 far 13 87 15 - 2.4-19.8 QD PHE 92 - H GLY 394 far 9 93 10 - 3.9-14.1 HE22 GLN 59 - H GLY 94 far 0 87 0 - 9.9-13.9 Violated in 0 structures by 0.00 A. Peak 433 from n15no.peaks (6.70, 7.78, 104.10 ppm; 4.66 A): 2 out of 3 assignments used, quality = 0.66: HE22 GLN 101 + H GLY 94 OK 52 96 55 98 3.7-6.6 3302/2.9=54, 3306/2.9=53...(10) HE21 GLN 91 + H GLY 94 OK 30 60 58 86 2.8-5.3 1720/1177=54...(6) HE22 GLN 105 - H GLY 94 poor 20 99 20 - 4.3-7.5 Violated in 1 structures by 0.01 A. Peak 434 from n15no.peaks (4.50, 7.78, 104.10 ppm; 5.29 A): 1 out of 3 assignments used, quality = 1.00: HA ALA 95 + H GLY 94 OK 100 100 100 100 4.7-5.4 3.0/431=97, 2.1/1177=93...(7) HA ALA 95 - H GLY 394 far 0 100 0 - 7.3-17.3 HA LEU 87 - H GLY 94 far 0 100 0 - 7.9-9.1 Violated in 2 structures by 0.01 A. Peak 435 from n15no.peaks (3.98, 7.78, 104.10 ppm; 4.39 A increased from 3.69 A): 2 out of 13 assignments used, quality = 0.99: HA PHE 92 + H GLY 94 OK 92 93 100 99 3.2-4.5 3.6/422=70, 449/431=66...(8) HA GLN 91 + H GLY 94 OK 88 98 90 100 3.2-4.1 1861=98, 3.6/430=51...(5) HA PRO 112 - H GLY 394 far 5 100 5 - 3.7-19.3 HA GLN 59 - H GLY 394 far 0 76 0 - 5.4-19.7 HA PRO 112 - H GLY 94 far 0 100 0 - 5.8-8.7 HA GLN 105 - H GLY 94 far 0 100 0 - 6.8-9.8 HA PHE 92 - H GLY 394 far 0 93 0 - 7.1-17.1 HB3 SER 111 - H GLY 94 far 0 92 0 - 8.0-12.7 HB3 SER 111 - H GLY 394 far 0 92 0 - 8.1-25.0 HA GLN 59 - H GLY 94 far 0 76 0 - 8.5-12.7 QA GLY 121 - H GLY 394 far 0 100 0 - 9.0-23.0 HA GLN 82 - H GLY 394 far 0 68 0 - 9.3-28.8 HD2 PRO 75 - H GLY 394 far 0 81 0 - 9.5-28.1 Violated in 0 structures by 0.00 A. Peak 436 from n15no.peaks (3.76, 7.78, 104.10 ppm; 2.93 A): 3 out of 11 assignments used, quality = 1.00: HA2 GLY 94 + H GLY 94 OK 99 99 100 100 2.8-2.9 2.9=100 HA3 GLY 94 + H GLY 94 OK 73 73 100 100 2.3-2.4 2.9=100 HA LEU 93 + H GLY 94 OK 64 96 70 96 3.2-3.6 3.6=55, 3.0/422=39...(14) HA LEU 62 - H GLY 394 far 0 89 0 - 4.0-16.4 HA LYS 80 - H GLY 394 far 0 68 0 - 6.6-27.9 HA LEU 62 - H GLY 94 far 0 89 0 - 6.7-10.1 HA LEU 84 - H GLY 394 far 0 100 0 - 7.7-23.6 HA2 GLY 94 - H GLY 394 far 0 99 0 - 8.7-21.2 HA3 GLY 94 - H GLY 394 far 0 73 0 - 8.8-20.9 HA LEU 93 - H GLY 394 far 0 96 0 - 9.9-18.6 HA LEU 45 - H GLY 94 far 0 100 0 - 9.9-12.8 Violated in 0 structures by 0.00 A. Peak 437 from n15no.peaks (3.10, 7.78, 104.10 ppm; 5.50 A increased from 4.63 A): 1 out of 7 assignments used, quality = 0.99: HB2 PHE 92 + H GLY 94 OK 99 100 100 99 4.4-5.3 444/422=89, 4.1/430=70...(6) HB2 PHE 92 - H GLY 394 far 10 100 10 - 5.6-17.3 HD2 ARG 66 - H GLY 394 far 2 97 3 - 5.5-23.6 HE2 LYS 80 - H GLY 394 far 2 85 3 - 5.8-29.7 HB2 CYS 49 - H GLY 94 far 0 85 0 - 8.3-13.2 HA CYS 69 - H GLY 394 far 0 90 0 - 9.7-25.1 HB2 CYS 49 - H GLY 394 far 0 85 0 - 9.8-25.6 Violated in 7 structures by 0.07 A. Peak 438 from n15no.peaks (7.78, 8.13, 115.07 ppm; 3.50 A): 1 out of 6 assignments used, quality = 1.00: H GLY 94 + H LEU 93 OK 100 100 100 100 2.6-3.1 422=99, 1178/765=39...(17) H ALA 61 - H LEU 93 far 0 97 0 - 6.6-11.6 H ALA 117 - H LEU 93 far 0 85 0 - 7.5-9.3 H ALA 117 - H LEU 393 far 0 85 0 - 7.6-20.7 H ALA 61 - H LEU 393 far 0 97 0 - 8.4-15.3 H GLY 94 - H LEU 393 far 0 100 0 - 9.0-19.3 Violated in 0 structures by 0.00 A. Peak 439 from n15no.peaks (7.62, 8.13, 115.07 ppm; 4.70 A increased from 4.42 A): 1 out of 7 assignments used, quality = 0.97: H ALA 95 + H LEU 93 OK 97 97 100 100 3.9-4.6 431/422=80, 449/3.6=69...(13) HE21 GLN 59 - H LEU 393 far 12 99 13 - 4.0-19.9 HE21 GLN 101 - H LEU 93 far 10 100 10 - 4.1-9.0 H ALA 95 - H LEU 393 far 0 97 0 - 7.7-17.5 HE21 GLN 101 - H LEU 393 far 0 100 0 - 8.5-22.0 HE21 GLN 59 - H LEU 93 far 0 99 0 - 9.1-13.1 HE21 GLN 64 - H LEU 393 far 0 63 0 - 9.8-18.1 Violated in 0 structures by 0.00 A. Peak 440 from n15no.peaks (6.92, 8.13, 115.07 ppm; 3.98 A): 1 out of 11 assignments used, quality = 1.00: QD PHE 92 + H LEU 93 OK 100 100 100 100 1.8-3.3 4.3=79, 2.5/444=74...(22) HE22 GLN 59 - H LEU 393 far 10 100 10 - 3.9-18.9 H LEU 96 - H LEU 93 far 2 87 3 - 4.4-7.2 HZ PHE 92 - H LEU 93 far 2 71 3 - 4.3-7.3 QD PHE 92 - H LEU 393 far 0 100 0 - 6.6-12.9 HZ PHE 92 - H LEU 393 far 0 71 0 - 7.4-15.5 H PHE 50 - H LEU 93 far 0 78 0 - 7.7-10.6 H LEU 96 - H LEU 393 far 0 87 0 - 7.9-17.8 HE22 GLN 59 - H LEU 93 far 0 100 0 - 7.9-11.9 H PHE 50 - H LEU 393 far 0 78 0 - 8.5-20.7 HE22 GLN 107 - H LEU 93 far 0 89 0 - 9.5-13.2 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 4 assignments used, quality = 0.00: QE PHE 47 - H LEU 93 far 0 100 0 - 6.5-8.1 H GLU 67 - H LEU 393 far 0 81 0 - 9.2-18.9 H ILE 100 - H LEU 93 far 0 100 0 - 9.7-11.9 H ARG 103 - H LEU 93 far 0 97 0 - 10.0-11.8 Violated in 20 structures by 1.97 A. Peak 442 from n15no.peaks (3.98, 8.13, 115.07 ppm; 3.85 A): 3 out of 10 assignments used, quality = 0.97: HA PHE 92 + H LEU 93 OK 93 93 100 100 3.1-3.6 3.6=100 HA GLN 91 + H LEU 93 OK 43 98 50 88 3.9-5.5 3.6/421=53, 1861/422=45...(5) HA PRO 112 + H LEU 93 OK 31 100 45 70 3.3-6.2 108/440=23, 3746/1173=21...(8) HB3 SER 111 - H LEU 93 far 0 92 0 - 5.3-9.9 HA GLN 59 - H LEU 393 far 0 76 0 - 5.3-18.4 HA GLN 59 - H LEU 93 far 0 76 0 - 6.7-10.5 HA PRO 112 - H LEU 393 far 0 100 0 - 6.8-17.1 HA GLN 105 - H LEU 93 far 0 100 0 - 6.9-10.0 QA GLY 106 - H LEU 93 far 0 65 0 - 9.9-12.7 HA PHE 92 - H LEU 393 far 0 93 0 - 10.0-15.9 Violated in 0 structures by 0.00 A. Peak 443 from n15no.peaks (3.75, 8.13, 115.07 ppm; 3.58 A): 1 out of 3 assignments used, quality = 1.00: HA LEU 93 + H LEU 93 OK 100 100 100 100 2.3-2.7 3.0=100 HA2 GLY 94 - H LEU 93 far 0 99 0 - 5.3-5.6 HA2 GLY 94 - H LEU 393 far 0 99 0 - 6.3-20.9 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 6 assignments used, quality = 0.95: HB2 PHE 92 + H LEU 93 OK 95 98 100 97 1.8-3.5 2.5/440=53, 429/421=47...(13) HE2 LYS 80 - H LEU 393 far 0 96 0 - 6.4-27.9 HB2 CYS 49 - H LEU 393 far 0 96 0 - 8.0-24.9 HD2 ARG 66 - H LEU 393 far 0 100 0 - 8.0-22.1 HB2 PHE 92 - H LEU 393 far 0 98 0 - 8.7-16.6 HD2 ARG 66 - H LEU 93 far 0 100 0 - 9.1-15.9 Violated in 12 structures by 0.15 A. Peak 445 from n15no.peaks (6.93, 7.61, 121.42 ppm; 3.21 A): 2 out of 6 assignments used, quality = 0.92: H LEU 96 + H ALA 95 OK 88 100 100 88 1.7-3.6 452=49, 3.6/1111=44...(10) QD PHE 92 + H ALA 95 OK 36 93 45 86 2.8-4.6 3.7/449=33, 4.3/439=21...(14) HE22 GLN 59 - H ALA 395 far 13 87 15 - 1.3-18.3 QD PHE 92 - H ALA 395 far 5 93 5 - 3.5-13.0 HE22 GLN 59 - H ALA 95 far 0 87 0 - 8.3-12.8 H LEU 96 - H ALA 395 far 0 100 0 - 8.7-15.2 Violated in 0 structures by 0.00 A. Peak 446 from n15no.peaks (6.44, 7.61, 121.42 ppm; 5.05 A): 1 out of 2 assignments used, quality = 0.79: HE22 GLN 91 + H ALA 95 OK 79 100 80 99 2.4-4.5 1719/1111=79, ~1720=59...(6) HE22 GLN 91 - H ALA 395 far 0 100 0 - 9.5-18.2 Violated in 0 structures by 0.00 A. Peak 447 from n15no.peaks (6.70, 7.61, 121.42 ppm; 5.50 A increased from 4.76 A): 2 out of 5 assignments used, quality = 0.93: HE22 GLN 101 + H ALA 95 OK 86 96 93 97 2.9-6.2 3306/3.6=62, 3302/3.6=61...(7) HE21 GLN 91 + H ALA 95 OK 49 60 83 100 2.5-4.2 1.7/446=91, 1720/1111=89...(8) HE22 GLN 105 - H ALA 95 far 15 99 15 - 5.6-9.1 HE22 GLN 101 - H ALA 395 far 0 96 0 - 9.6-20.1 HE21 GLN 91 - H ALA 395 far 0 60 0 - 9.6-17.3 Violated in 0 structures by 0.00 A. Peak 448 from n15no.peaks (4.51, 7.61, 121.42 ppm; 3.38 A): 1 out of 5 assignments used, quality = 0.95: HA ALA 95 + H ALA 95 OK 95 95 100 100 2.7-2.9 3.0=100 HA ALA 95 - H ALA 395 far 0 95 0 - 6.0-15.0 HA CYS 49 - H ALA 95 far 0 85 0 - 6.0-9.5 HA LEU 87 - H ALA 95 far 0 92 0 - 9.1-11.0 HA CYS 49 - H ALA 395 far 0 85 0 - 9.7-22.5 Violated in 0 structures by 0.00 A. Peak 449 from n15no.peaks (3.99, 7.61, 121.42 ppm; 3.86 A): 1 out of 10 assignments used, quality = 0.96: HA PHE 92 + H ALA 95 OK 96 99 100 97 2.8-3.5 3232/2.9=55, 3241=53...(9) HA GLN 91 - H ALA 95 far 9 89 10 - 3.7-6.1 HA PRO 112 - H ALA 395 far 0 99 0 - 4.6-18.3 HA PRO 112 - H ALA 95 far 0 99 0 - 6.1-9.0 HA PHE 92 - H ALA 395 far 0 99 0 - 6.5-15.3 HB3 SER 111 - H ALA 395 far 0 99 0 - 7.3-24.1 HA GLN 105 - H ALA 95 far 0 95 0 - 8.4-11.5 HB3 SER 111 - H ALA 95 far 0 99 0 - 9.2-13.8 QA GLY 121 - H ALA 395 far 0 97 0 - 9.4-21.3 HA ILE 100 - H ALA 95 far 0 73 0 - 9.6-11.1 Violated in 0 structures by 0.00 A. Peak 450 from n15no.peaks (3.76, 7.61, 121.42 ppm; 3.34 A): 3 out of 10 assignments used, quality = 1.00: HA2 GLY 94 + H ALA 95 OK 97 99 100 98 2.9-3.6 3.6=82, 2.9/431=55...(13) HA3 GLY 94 + H ALA 95 OK 72 73 100 98 2.7-3.3 3.6=82, 2.9/431=55...(11) HA LEU 93 + H ALA 95 OK 49 96 58 90 3.4-4.7 3.6/431=45, 3274/1111=36...(11) HA LEU 62 - H ALA 395 far 2 89 3 - 3.8-15.8 HA LEU 62 - H ALA 95 far 0 89 0 - 6.6-9.0 HA LEU 84 - H ALA 395 far 0 100 0 - 7.6-23.8 HA LYS 80 - H ALA 395 far 0 68 0 - 8.0-27.9 HA3 GLY 94 - H ALA 395 far 0 73 0 - 8.1-18.9 HA LEU 93 - H ALA 395 far 0 96 0 - 8.2-17.1 HA2 GLY 94 - H ALA 395 far 0 99 0 - 8.3-19.0 Violated in 0 structures by 0.00 A. Peak 451 from n15no.peaks (3.95, 8.51, 120.96 ppm; 3.54 A): 1 out of 20 assignments used, quality = 0.93: HA LEU 89 + H LEU 89 OK 93 93 100 100 2.7-2.8 3.0=100 HA GLN 91 - H LEU 89 far 0 83 0 - 6.1-7.0 HA GLN 91 - H LEU 389 far 0 83 0 - 6.4-21.2 HA ALA 116 - H GLN 101 far 0 56 0 - 7.1-10.1 HA GLN 105 - H GLN 101 far 0 58 0 - 7.2-8.2 QA GLY 121 - H GLN 401 far 0 51 0 - 7.3-21.5 QA GLY 127 - H GLN 101 far 0 70 0 - 7.4-17.2 HA GLN 82 - H LEU 89 far 0 100 0 - 7.4-8.9 HA ALA 116 - H GLN 401 far 0 56 0 - 7.4-19.3 HA LEU 89 - H GLN 401 far 0 77 0 - 7.8-23.3 HA GLN 59 - H GLN 401 far 0 86 0 - 7.8-21.2 HA GLN 82 - H GLN 401 far 0 87 0 - 7.9-31.5 HA ALA 115 - H LEU 89 far 0 95 0 - 8.4-11.0 HA ALA 115 - H GLN 101 far 0 78 0 - 8.5-11.0 QA GLY 106 - H GLN 101 far 0 87 0 - 8.6-9.9 HA GLN 59 - H LEU 89 far 0 99 0 - 8.7-11.6 QA GLY 121 - H GLN 101 far 0 51 0 - 9.1-11.6 HA ALA 116 - H LEU 89 far 0 71 0 - 9.7-11.4 HA ALA 115 - H GLN 401 far 0 78 0 - 9.8-22.9 HA LEU 89 - H LEU 389 far 0 93 0 - 9.8-16.3 Violated in 0 structures by 0.00 A. Peak 452 from n15no.peaks (7.62, 6.93, 119.17 ppm; 3.34 A): 2 out of 10 assignments used, quality = 0.99: H ALA 95 + H LEU 96 OK 94 100 100 94 1.7-3.6 445=71, 1111/3.6=48...(10) HE21 GLN 101 + H LEU 96 OK 77 100 80 96 1.7-4.5 1198/3.3=34, 3.5/1184=32...(22) HE21 GLN 59 - H LEU 396 poor 20 100 20 - 1.7-17.9 H GLY 57 - H LEU 96 far 0 100 0 - 6.2-12.8 HE21 GLN 59 - H LEU 96 far 0 100 0 - 7.8-14.1 H LEU 122 - H LEU 396 far 0 63 0 - 7.9-20.0 H GLY 57 - H LEU 396 far 0 100 0 - 8.1-15.6 H ALA 95 - H LEU 396 far 0 100 0 - 8.7-15.2 H LEU 122 - H LEU 96 far 0 63 0 - 9.2-13.7 HE21 GLN 101 - H LEU 396 far 0 100 0 - 9.8-17.5 Violated in 1 structures by 0.01 A. Peak 453 from n15no.peaks (9.55, 8.50, 120.82 ppm; 4.81 A): 1 out of 2 assignments used, quality = 1.00: H GLU 99 + H GLN 101 OK 100 100 100 100 3.6-4.2 224/454=84, 466=80...(7) H GLU 99 - H LEU 389 far 0 87 0 - 6.9-27.2 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 7 assignments used, quality = 0.99: H ILE 100 + H GLN 101 OK 99 100 100 100 2.2-2.6 231=94, 3495/3494=28...(16) H ARG 103 - H GLN 101 far 0 97 0 - 3.6-4.2 QE PHE 47 - H LEU 89 far 0 87 0 - 4.8-5.7 H ILE 100 - H LEU 389 far 0 86 0 - 7.8-26.0 HZ2 TRP 72 - H LEU 89 far 0 87 0 - 8.2-9.9 H GLU 67 - H LEU 89 far 0 64 0 - 8.8-10.1 QE PHE 47 - H LEU 389 far 0 87 0 - 9.4-17.3 Violated in 0 structures by 0.00 A. Peak 455 from n15no.peaks (3.77, 7.62, 112.44 ppm; 3.56 A): 2 out of 12 assignments used, quality = 0.71: HA2 GLY 94 + HE21 GLN 101 OK 61 92 73 91 2.2-4.3 3302/1.7=40, 3303=35...(12) HA LEU 93 + HE21 GLN 101 OK 26 83 40 79 2.3-7.3 2.9/1199=33...(11) HA3 GLY 94 - HE21 GLN 101 poor 18 90 20 - 3.7-5.6 HA GLU 113 - HE21 GLN 401 poor 17 68 25 - 2.0-21.0 HA LEU 62 - HE21 GLN 401 far 0 98 0 - 5.9-20.6 HA VAL 104 - HE21 GLN 101 far 0 71 0 - 6.1-10.3 HA ARG 66 - HE21 GLN 401 far 0 63 0 - 6.9-25.2 HA LEU 84 - HE21 GLN 401 far 0 98 0 - 7.5-28.3 HA LYS 80 - HE21 GLN 401 far 0 87 0 - 7.9-30.2 HA LEU 93 - HE21 GLN 401 far 0 83 0 - 8.7-21.1 HA LEU 62 - HE21 GLN 101 far 0 98 0 - 8.8-13.5 HA GLU 113 - HE21 GLN 101 far 0 68 0 - 10.0-16.0 Violated in 7 structures by 0.14 A. Peak 456 from n15no.peaks (3.77, 6.71, 112.45 ppm; 3.97 A increased from 3.73 A): 3 out of 10 assignments used, quality = 0.94: HA2 GLY 94 + HE22 GLN 101 OK 89 92 100 97 1.9-4.0 455/1.7=60, 3302=57...(8) HA3 GLY 94 + HE22 GLN 101 OK 37 90 43 96 3.5-5.3 1.8/3302=56, 3306=48...(8) HA LEU 93 + HE22 GLN 101 OK 20 83 28 88 2.0-7.9 ~1199=31, 4.9/3302=30...(8) HA GLU 113 - HE22 GLN 401 poor 17 68 25 - 1.0-22.4 HA ARG 66 - HE22 GLN 401 far 0 63 0 - 5.9-25.8 HA VAL 104 - HE22 GLN 101 far 0 71 0 - 5.9-11.5 HA LEU 84 - HE22 GLN 401 far 0 98 0 - 5.9-29.0 HA LEU 62 - HE22 GLN 401 far 0 98 0 - 6.2-21.3 HA LYS 80 - HE22 GLN 401 far 0 87 0 - 6.9-31.4 HA LEU 93 - HE22 GLN 401 far 0 83 0 - 7.6-21.8 Violated in 3 structures by 0.01 A. Peak 457 from n15no.peaks (8.50, 8.08, 118.45 ppm; 3.67 A): 1 out of 5 assignments used, quality = 1.00: H GLN 101 + H ALA 102 OK 100 100 100 100 2.5-3.1 467=99, 4.0/1213=47...(11) H GLY 127 - H ALA 102 far 0 96 0 - 6.0-20.4 H ALA 116 - H ALA 402 far 0 100 0 - 7.5-24.3 H LEU 89 - H ALA 402 far 0 99 0 - 8.9-26.9 H GLN 59 - H ALA 402 far 0 96 0 - 9.4-23.6 Violated in 0 structures by 0.00 A. Peak 458 from n15no.peaks (7.36, 8.08, 118.45 ppm; 3.32 A): 1 out of 2 assignments used, quality = 1.00: H ARG 103 + H ALA 102 OK 100 100 100 100 2.7-3.0 230=98, 242/2.9=58...(9) H ILE 100 - H ALA 102 far 10 100 10 - 3.7-4.4 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 3 assignments used, quality = 1.00: HA ALA 95 + H LEU 96 OK 100 100 100 100 2.5-3.6 3.6=100 HA ALA 95 - H LEU 396 far 0 100 0 - 6.3-14.7 HA LEU 87 - H LEU 396 far 0 100 0 - 9.7-23.3 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 6 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 85 - H LEU 396 far 0 95 0 - 5.7-23.1 HA GLU 114 - H LEU 396 far 0 65 0 - 6.8-22.5 HA GLU 90 - H LEU 96 far 0 76 0 - 7.3-10.7 HA LEU 96 - H LEU 396 far 0 99 0 - 8.9-13.6 HA GLU 90 - H LEU 396 far 0 76 0 - 9.4-22.0 Violated in 0 structures by 0.00 A. Peak 461 from n15no.peaks (3.77, 6.93, 119.17 ppm; 4.90 A increased from 3.92 A): 3 out of 13 assignments used, quality = 0.99: HA2 GLY 94 + H LEU 96 OK 89 92 100 97 3.1-4.8 3340/3.3=61, 3.6/445=60...(9) HA LEU 93 + H LEU 96 OK 77 83 95 98 3.1-5.7 3274/3.6=56...(11) HA3 GLY 94 + H LEU 96 OK 68 90 80 93 4.0-5.5 3.6/445=60, ~3340=45...(7) HA GLU 113 - H LEU 396 poor 19 68 28 - 3.5-18.7 HA LEU 62 - H LEU 396 far 7 98 8 - 4.1-17.4 HA ARG 66 - H LEU 396 far 0 63 0 - 6.0-22.4 HA LEU 62 - H LEU 96 far 0 98 0 - 7.6-10.9 HA LEU 84 - H LEU 396 far 0 98 0 - 7.8-24.8 HA LEU 93 - H LEU 396 far 0 83 0 - 7.9-17.0 HA LYS 80 - H LEU 396 far 0 87 0 - 8.6-28.0 HA VAL 104 - H LEU 96 far 0 71 0 - 8.8-10.7 HA2 GLY 94 - H LEU 396 far 0 92 0 - 9.1-18.0 HA3 GLY 94 - H LEU 396 far 0 90 0 - 9.3-18.0 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 = 0.32: HA GLN 101 + H LEU 96 OK 32 100 33 100 5.0-5.9 3509/3.3=74, 2.9/468=67...(16) Violated in 20 structures by 0.64 A. Peak 463 from n15no.peaks (3.23, 6.93, 119.17 ppm; 5.22 A increased from 4.92 A): 1 out of 5 assignments used, quality = 1.00: HD3 PRO 97 + H LEU 96 OK 100 100 100 100 4.6-5.1 4.8=100 HB2 PHE 50 - H LEU 96 far 0 68 0 - 6.7-10.0 QD ARG 103 - H LEU 96 far 0 97 0 - 8.8-11.9 HD3 PRO 97 - H LEU 396 far 0 100 0 - 9.5-14.9 HD2 ARG 70 - H LEU 396 far 0 100 0 - 9.5-25.0 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 5 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 3.5=100 HD2 PRO 112 - H GLU 399 far 0 76 0 - 5.2-27.3 HA ALA 102 - H GLU 99 far 0 73 0 - 6.5-7.6 HA ARG 103 - H GLU 99 far 0 68 0 - 7.4-9.0 Violated in 0 structures by 0.00 A. Peak 465 from n15no.peaks (3.84, 9.55, 117.56 ppm; 4.87 A): 2 out of 12 assignments used, quality = 0.99: HD3 PRO 98 + H GLU 99 OK 98 100 100 98 2.6-3.9 2.5/1190=71, 3445=66...(5) HD2 PRO 97 + H GLU 99 OK 31 83 50 74 4.7-5.8 3.6/1190=59, 245/224=18...(5) QA GLY 128 - H GLU 99 far 5 100 5 - 3.3-20.0 HD3 PRO 58 - H GLU 399 far 2 76 3 - 4.7-21.1 HA GLU 54 - H GLU 399 far 0 99 0 - 6.0-20.0 HA GLU 54 - H GLU 99 far 0 99 0 - 6.4-12.9 HD2 PRO 126 - H GLU 99 far 0 90 0 - 6.5-17.4 QA GLY 128 - H GLU 399 far 0 100 0 - 9.0-26.4 HA GLU 81 - H GLU 399 far 0 100 0 - 9.1-32.6 HD2 PRO 97 - H GLU 399 far 0 83 0 - 9.5-17.6 HD3 PRO 98 - H GLU 399 far 0 100 0 - 9.6-20.5 HA2 GLY 110 - H GLU 399 far 0 85 0 - 9.6-31.1 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 5 assignments used, quality = 1.00: H GLN 101 + H GLU 99 OK 100 100 100 100 3.6-4.2 453=100, 454/224=91...(7) H GLY 127 - H GLU 99 far 2 100 3 - 4.6-18.8 H GLN 59 - H GLU 399 far 0 100 0 - 6.6-22.2 H LEU 89 - H GLU 399 far 0 93 0 - 6.9-27.2 H ALA 116 - H GLU 399 far 0 96 0 - 7.2-23.5 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 2.5-3.1 457=93, 1213/4.0=45...(11) H GLY 106 - H GLN 101 far 0 78 0 - 7.5-8.6 H ALA 102 - H LEU 389 far 0 85 0 - 8.9-26.9 Violated in 0 structures by 0.00 A. Peak 468 from n15no.peaks (6.93, 8.50, 120.82 ppm; 4.85 A): 1 out of 10 assignments used, quality = 0.25: H LEU 96 + H GLN 101 OK 25 100 25 100 5.1-5.9 462/2.9=66, 1188/1140=55...(15) QD PHE 92 - H LEU 89 far 6 77 8 - 4.9-7.1 HE22 GLN 59 - H GLN 401 far 0 87 0 - 6.0-21.0 H LEU 96 - H LEU 389 far 0 87 0 - 6.0-21.1 QD PHE 92 - H GLN 101 far 0 93 0 - 6.4-9.0 QD PHE 92 - H LEU 389 far 0 77 0 - 8.9-13.4 QD PHE 92 - H GLN 401 far 0 93 0 - 9.1-16.8 HE22 GLN 59 - H LEU 389 far 0 70 0 - 9.1-17.7 HE22 GLN 59 - H GLN 101 far 0 87 0 - 9.3-14.7 H LEU 96 - H LEU 89 far 0 87 0 - 9.7-13.2 Violated in 20 structures by 0.68 A. Peak 469 from n15no.peaks (4.16, 8.50, 120.82 ppm; 4.20 A increased from 3.53 A): 1 out of 10 assignments used, quality = 1.00: HA PRO 98 + H GLN 101 OK 100 100 100 100 3.2-4.2 3438=94, 3435/454=51...(8) HA GLU 99 - H GLN 101 far 17 96 18 - 4.6-5.1 HA LEU 86 - H LEU 89 poor 11 51 23 - 4.4-5.7 HA PHE 50 - H LEU 389 far 3 62 5 - 2.5-22.1 HA PRO 98 - H LEU 389 far 0 87 0 - 6.2-28.2 HA ARG 103 - H GLN 101 far 0 85 0 - 6.4-7.0 HA LEU 118 - H GLN 401 far 0 60 0 - 8.1-24.2 HA LEU 118 - H GLN 101 far 0 60 0 - 9.4-11.5 HA GLU 99 - H LEU 389 far 0 80 0 - 9.6-29.3 HA LEU 86 - H GLN 401 far 0 65 0 - 9.7-29.9 Violated in 1 structures by 0.00 A. Peak 470 from n15no.peaks (3.78, 8.50, 120.82 ppm; 4.40 A increased from 4.14 A): 1 out of 24 assignments used, quality = 0.50: HD3 PRO 112 + H LEU 89 OK 50 51 100 97 2.0-4.6 2.3/1129=59, 2.3/3813=53...(11) HA3 GLY 94 - H LEU 389 far 12 83 15 - 4.1-23.2 HA GLU 113 - H GLN 401 far 11 85 13 - 3.9-22.3 HA2 GLY 94 - H LEU 389 far 8 62 13 - 3.8-23.5 HA LEU 62 - H LEU 89 far 2 87 3 - 4.8-7.9 HA2 GLY 94 - H GLN 101 far 2 78 3 - 5.0-8.2 HA LEU 84 - H LEU 89 far 0 74 0 - 5.3-6.8 HA LEU 93 - H GLN 101 far 0 65 0 - 5.4-7.4 HA ARG 66 - H LEU 89 far 0 64 0 - 5.5-7.2 HA GLU 113 - H LEU 89 far 0 68 0 - 5.6-10.5 HA VAL 104 - H GLN 101 far 0 87 0 - 6.5-7.5 HA3 GLY 94 - H GLN 101 far 0 98 0 - 6.7-9.5 HA LEU 93 - H LEU 89 far 0 51 0 - 7.4-9.5 HA LEU 45 - H LEU 389 far 0 74 0 - 8.1-28.6 HA GLU 113 - H LEU 389 far 0 68 0 - 8.1-16.7 HA LEU 93 - H LEU 389 far 0 51 0 - 8.2-20.3 HD3 PRO 112 - H GLN 401 far 0 65 0 - 8.2-24.1 HA LEU 62 - H LEU 389 far 0 87 0 - 8.4-14.6 HA3 GLY 94 - H LEU 89 far 0 83 0 - 8.5-10.6 HA LYS 80 - H LEU 89 far 0 81 0 - 8.6-10.8 HD3 PRO 112 - H LEU 389 far 0 51 0 - 9.2-15.8 HA LEU 62 - H GLN 401 far 0 100 0 - 9.4-20.3 HA2 GLY 94 - H LEU 89 far 0 62 0 - 9.4-11.6 HA ARG 66 - H LEU 389 far 0 64 0 - 9.9-18.9 Violated in 3 structures by 0.01 A. Peak 471 from n15no.peaks (3.56, 8.50, 120.82 ppm; 3.53 A): 1 out of 2 assignments used, quality = 1.00: HA GLN 101 + H GLN 101 OK 100 100 100 100 2.7-2.8 2.9=100 HA GLN 101 - H LEU 389 far 0 87 0 - 9.5-23.4 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): 1 out of 9 assignments used, quality = 1.00: HB2 PHE 92 + H LEU 89 OK 100 100 100 100 3.8-6.0 3168/3.0=89...(5) HB2 CYS 49 - H LEU 389 far 13 85 15 - 1.8-27.4 HD2 ARG 66 - H LEU 89 far 0 97 0 - 6.8-10.8 HD2 ARG 66 - H LEU 389 far 0 97 0 - 7.0-19.5 HE2 LYS 80 - H LEU 389 far 0 85 0 - 7.9-23.3 HA CYS 69 - H LEU 89 far 0 90 0 - 8.0-9.3 HE2 LYS 80 - H LEU 89 far 0 85 0 - 8.5-13.9 HB2 PHE 92 - H GLN 101 far 0 87 0 - 9.0-11.8 HB2 PHE 92 - H GLN 401 far 0 87 0 - 9.6-20.9 Violated in 4 structures by 0.05 A. Peak 474 from n15no.peaks (4.00, 8.50, 120.82 ppm; 3.77 A increased from 3.55 A): 1 out of 14 assignments used, quality = 0.98: HA ILE 100 + H GLN 101 OK 98 98 100 100 3.5-3.6 3.6=100 HA PRO 112 - H LEU 89 far 2 62 3 - 4.2-7.4 HB3 SER 111 - H LEU 89 far 0 84 0 - 5.2-7.6 HA PHE 92 - H LEU 89 far 0 83 0 - 5.8-7.5 HA ARG 46 - H LEU 389 far 0 64 0 - 5.8-27.3 HA GLN 105 - H GLN 101 far 0 63 0 - 7.2-8.2 QA GLY 121 - H GLN 401 far 0 71 0 - 7.3-21.5 HA PRO 112 - H GLN 101 far 0 78 0 - 8.1-13.9 HA PHE 92 - H GLN 101 far 0 98 0 - 8.2-11.1 HA PRO 112 - H GLN 401 far 0 78 0 - 8.3-21.1 HA PHE 92 - H LEU 389 far 0 83 0 - 8.7-17.5 HB3 SER 111 - H GLN 401 far 0 99 0 - 8.9-26.8 QA GLY 121 - H GLN 101 far 0 71 0 - 9.1-11.6 HA PRO 112 - H LEU 389 far 0 62 0 - 9.8-16.2 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 1 assignment used, quality = 1.00: HA GLN 101 + HE21 GLN 101 OK 100 100 100 100 2.7-5.2 3523=100, 656/3.5=85...(21) Violated in 1 structures by 0.01 A. Peak 476 from n15no.peaks (4.16, 7.62, 112.44 ppm; 4.72 A): 1 out of 7 assignments used, quality = 0.30: HA PRO 98 + HE21 GLN 101 OK 30 100 30 99 3.3-7.0 3436=86, 478/1.7=78...(4) HA PHE 50 - HE21 GLN 101 far 0 78 0 - 6.6-13.9 HA GLU 99 - HE21 GLN 101 far 0 96 0 - 6.8-9.8 HA LEU 118 - HE21 GLN 401 far 0 60 0 - 6.8-24.4 HA ARG 103 - HE21 GLN 101 far 0 85 0 - 8.4-11.0 HA LEU 118 - HE21 GLN 101 far 0 60 0 - 9.3-14.3 HA LEU 86 - HE21 GLN 401 far 0 65 0 - 9.3-29.6 Violated in 15 structures by 1.14 A. Peak 477 from n15no.peaks (3.57, 6.71, 112.45 ppm; 5.50 A increased from 4.97 A): 1 out of 3 assignments used, quality = 0.93: HA GLN 101 + HE22 GLN 101 OK 93 96 98 100 1.5-6.1 4089/3.5=88, 656/3.5=87...(17) HD3 PRO 109 - HE22 GLN 101 far 0 68 0 - 6.5-13.4 HD3 PRO 109 - HE22 GLN 401 far 0 68 0 - 9.2-27.4 Violated in 14 structures by 0.34 A. Peak 478 from n15no.peaks (4.16, 6.71, 112.45 ppm; 4.80 A): 1 out of 7 assignments used, quality = 0.36: HA PRO 98 + HE22 GLN 101 OK 36 100 38 96 3.7-6.2 476/1.7=82, 4094/3.5=62 HA LEU 118 - HE22 GLN 401 far 0 60 0 - 5.9-25.7 HA PHE 50 - HE22 GLN 101 far 0 78 0 - 6.0-14.5 HA ARG 103 - HE22 GLN 101 far 0 85 0 - 7.2-11.8 HA LEU 86 - HE22 GLN 401 far 0 65 0 - 7.8-30.1 HA GLU 99 - HE22 GLN 101 far 0 96 0 - 8.0-10.0 HA LEU 118 - HE22 GLN 101 far 0 60 0 - 9.8-15.4 Violated in 14 structures by 0.54 A. Peak 479 from n15no.peaks (7.62, 6.71, 112.45 ppm; 2.40 A): 1 out of 9 assignments used, quality = 1.00: HE21 GLN 101 + HE22 GLN 101 OK 100 100 100 100 1.7-1.7 1.7=100 H ALA 95 - HE22 GLN 101 far 2 97 3 - 2.9-6.2 HE21 GLN 59 - HE22 GLN 401 far 0 99 0 - 3.9-21.1 H LEU 122 - HE22 GLN 401 far 0 81 0 - 6.1-23.3 H GLY 57 - HE22 GLN 101 far 0 99 0 - 8.1-16.2 H GLY 57 - HE22 GLN 401 far 0 99 0 - 9.5-17.9 HE21 GLN 64 - HE22 GLN 101 far 0 63 0 - 9.6-20.2 H ALA 95 - HE22 GLN 401 far 0 97 0 - 9.6-20.1 H LEU 122 - HE22 GLN 101 far 0 81 0 - 9.6-15.1 Violated in 0 structures by 0.00 A. Peak 480 from n15no.peaks (6.72, 7.62, 112.44 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: HE22 GLN 101 + HE21 GLN 101 OK 100 100 100 100 1.7-1.7 1.7=100 HE22 GLN 105 - HE21 GLN 101 far 6 81 8 - 2.6-6.8 Violated in 0 structures by 0.00 A. Peak 481 from n15no.peaks (8.50, 7.62, 112.44 ppm; 5.24 A increased from 4.66 A): 1 out of 8 assignments used, quality = 1.00: H GLN 101 + HE21 GLN 101 OK 100 100 100 100 3.2-5.1 4109/3.5=84, 4105/3.5=81...(20) H GLN 59 - HE21 GLN 401 far 7 96 8 - 4.9-19.3 H ALA 116 - HE21 GLN 401 lone 0 100 25 1 3.3-20.9 H LEU 89 - HE21 GLN 401 far 0 99 0 - 6.0-24.3 H ALA 116 - HE21 GLN 101 far 0 100 0 - 7.2-12.6 H GLN 59 - HE21 GLN 101 far 0 96 0 - 7.9-13.3 H GLY 127 - HE21 GLN 101 far 0 96 0 - 8.8-23.6 H LEU 89 - HE21 GLN 101 far 0 99 0 - 9.9-15.1 Violated in 0 structures by 0.00 A. Peak 482 from n15no.peaks (8.50, 6.71, 112.45 ppm; 5.50 A increased from 5.41 A): 1 out of 8 assignments used, quality = 0.87: H GLN 101 + HE22 GLN 101 OK 87 100 88 100 3.9-6.0 4109/3.5=89, 481/1.7=87...(17) H ALA 116 - HE22 GLN 401 poor 20 100 20 - 1.8-22.4 H LEU 89 - HE22 GLN 401 far 2 99 3 - 4.8-25.2 H GLN 59 - HE22 GLN 401 far 2 96 3 - 5.6-20.5 H ALA 116 - HE22 GLN 101 far 0 100 0 - 8.7-13.3 H GLN 59 - HE22 GLN 101 far 0 96 0 - 9.2-14.8 H LEU 68 - HE22 GLN 401 far 0 97 0 - 9.8-26.2 H GLY 127 - HE22 GLN 101 far 0 96 0 - 9.8-24.6 Violated in 5 structures by 0.04 A. Peak 483 from n15no.peaks (4.74, 8.08, 118.45 ppm; 4.27 A): 0 out of 2 assignments used, quality = 0.00: HA PRO 97 - H ALA 102 far 0 68 0 - 5.2-7.0 HA HIS 51 - H ALA 102 far 0 92 0 - 8.4-15.9 Violated in 20 structures by 2.42 A. Peak 484 from n15no.peaks (4.14, 8.08, 118.45 ppm; 3.20 A): 2 out of 4 assignments used, quality = 0.99: HA ALA 102 + H ALA 102 OK 98 98 100 100 2.7-2.8 3.0=100 HA PRO 98 + H ALA 102 OK 50 83 93 66 1.8-3.7 3438/467=24, 3437=24...(5) HA GLU 99 - H ALA 102 far 0 97 0 - 3.9-4.6 HD2 PRO 112 - H ALA 402 far 0 99 0 - 8.7-26.9 Violated in 0 structures by 0.00 A. Peak 485 from n15no.peaks (3.57, 8.08, 118.45 ppm; 4.11 A): 1 out of 2 assignments used, quality = 0.96: HA GLN 101 + H ALA 102 OK 96 96 100 100 3.5-3.6 3.6=100 HD3 PRO 109 - H ALA 102 far 0 68 0 - 8.8-10.8 Violated in 0 structures by 0.00 A. Peak 486 from n15no.peaks (7.37, 7.97, 117.89 ppm; 3.12 A): 1 out of 4 assignments used, quality = 0.94: H ARG 103 + H VAL 104 OK 94 97 100 97 2.3-2.7 226=38, 495/637=32...(18) H ILE 100 - H VAL 104 far 0 100 0 - 5.4-6.4 H TRP 72 - H GLU 41 far 0 62 0 - 7.4-8.2 HZ2 TRP 72 - H GLU 41 far 0 85 0 - 7.9-9.3 Violated in 0 structures by 0.00 A. Peak 487 from n15no.peaks (7.46, 8.02, 116.42 ppm; 3.75 A): 1 out of 3 assignments used, quality = 1.00: H GLN 107 + H ARG 108 OK 100 100 100 100 2.0-2.7 491=99, 1233/4.0=50...(8) HE21 GLN 107 - H ARG 108 far 2 73 3 - 4.0-6.5 H SER 111 - H ARG 108 far 0 99 0 - 6.9-7.7 Violated in 0 structures by 0.00 A. Peak 488 from n15no.peaks (3.80, 6.90, 112.33 ppm; 4.41 A): 1 out of 3 assignments used, quality = 0.97: HA VAL 104 + HE22 GLN 107 OK 97 100 98 100 1.7-3.2 489/1.7=78, 3588/2.3=66...(12) HD2 PRO 126 - HE22 GLN 107 far 0 81 0 - 7.9-17.3 HA2 GLY 110 - HE22 GLN 107 far 0 87 0 - 9.6-12.4 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 3 assignments used, quality = 1.00: HA VAL 104 + HE21 GLN 107 OK 100 100 100 100 1.8-4.3 488/1.7=75, 2.3/1240=68...(13) HD2 PRO 126 - HE21 GLN 107 far 0 63 0 - 6.6-17.8 HA2 GLY 110 - HE21 GLN 107 far 0 71 0 - 9.9-13.4 Violated in 0 structures by 0.00 A. Peak 490 from n15no.peaks (8.07, 7.46, 118.05 ppm; 3.91 A): 1 out of 2 assignments used, quality = 0.84: H GLY 106 + H GLN 107 OK 84 99 100 85 2.3-2.8 4.6=60, 4.7/509=29...(5) H ALA 102 - H GLN 107 far 0 99 0 - 8.1-8.9 Violated in 0 structures by 0.00 A. Peak 491 from n15no.peaks (8.02, 7.46, 118.05 ppm; 3.50 A): 1 out of 1 assignment used, quality = 0.95: H ARG 108 + H GLN 107 OK 95 99 100 96 2.0-2.7 487=81, 4.0/1233=43...(8) Violated in 0 structures by 0.00 A. Peak 492 from n15no.peaks (7.46, 8.07, 106.66 ppm; 4.86 A): 2 out of 3 assignments used, quality = 1.00: H GLN 107 + H GLY 106 OK 100 100 100 100 2.3-2.8 4.6=100 HE21 GLN 107 + H GLY 106 OK 64 73 100 87 2.4-4.9 506/2.5=51, ~503=51...(4) H SER 111 - H GLY 106 far 0 99 0 - 8.4-12.0 Violated in 0 structures by 0.00 A. Peak 493 from n15no.peaks (8.58, 8.07, 106.66 ppm; 5.09 A): 1 out of 1 assignment used, quality = 0.99: H GLN 105 + H GLY 106 OK 99 99 100 100 2.5-3.0 4.7=100 Violated in 0 structures by 0.00 A. Peak 494 from n15no.peaks (7.97, 8.58, 118.94 ppm; 3.16 A): 1 out of 4 assignments used, quality = 1.00: H VAL 104 + H GLN 105 OK 100 100 100 100 2.3-2.7 637=100, 3.2/1219=44...(12) H ALA 115 - H GLN 105 far 0 73 0 - 7.4-10.7 H GLY 121 - H GLN 105 far 0 100 0 - 9.1-11.6 H ALA 115 - H GLN 405 far 0 73 0 - 9.2-24.7 Violated in 0 structures by 0.00 A. Peak 495 from n15no.peaks (7.37, 8.58, 118.94 ppm; 4.09 A): 1 out of 2 assignments used, quality = 0.85: H ARG 103 + H GLN 105 OK 85 87 100 98 3.5-4.2 486/637=73, 3.6/513=54...(8) H ILE 100 - H GLN 105 far 0 95 0 - 7.1-7.8 Violated in 1 structures by 0.01 A. Peak 496 from n15no.peaks (4.13, 7.26, 110.68 ppm; 4.75 A): 1 out of 5 assignments used, quality = 1.00: HA ALA 102 + HE21 GLN 105 OK 100 100 100 100 2.3-4.3 1591=92, 1588/2.3=85...(9) HA PRO 98 - HE21 GLN 105 far 5 63 8 - 5.0-6.7 HA GLU 99 - HE21 GLN 105 far 0 87 0 - 7.3-8.7 HD2 PRO 112 - HE21 GLN 405 far 0 100 0 - 7.7-25.2 HD2 PRO 112 - HE21 GLN 105 far 0 100 0 - 9.0-14.9 Violated in 0 structures by 0.00 A. Peak 497 from n15no.peaks (4.14, 6.70, 110.68 ppm; 5.34 A increased from 5.03 A): 1 out of 5 assignments used, quality = 0.98: HA ALA 102 + HE22 GLN 105 OK 98 98 100 100 3.8-5.4 1588/2.3=93, 496/1.7=90...(8) HA PRO 98 - HE22 GLN 105 far 4 83 5 - 5.4-7.5 HD2 PRO 112 - HE22 GLN 405 far 0 99 0 - 6.2-23.6 HD2 PRO 112 - HE22 GLN 105 far 0 99 0 - 7.5-15.0 HA GLU 99 - HE22 GLN 105 far 0 97 0 - 8.0-9.9 Violated in 2 structures by 0.00 A. Peak 498 from n15no.peaks (4.34, 8.02, 116.42 ppm; 3.90 A): 2 out of 2 assignments used, quality = 0.98: HA GLN 107 + H ARG 108 OK 95 95 100 100 3.1-3.6 3.6=100 HA ARG 108 + H ARG 108 OK 71 71 100 100 2.3-2.3 2.9=100 Violated in 0 structures by 0.00 A. Peak 499 from n15no.peaks (4.14, 8.02, 116.42 ppm; 3.42 A): 0 out of 1 assignment used, quality = 0.00: HA ALA 102 - H ARG 108 far 0 98 0 - 7.7-9.0 Violated in 20 structures by 5.48 A. Peak 500 from n15no.peaks (3.99, 8.02, 116.42 ppm; 4.51 A increased from 4.25 A): 1 out of 4 assignments used, quality = 0.23: HA GLN 105 + H ARG 108 OK 23 95 100 25 3.1-4.4 527/491=21, 3279/1251=4 HA GLN 91 - H ARG 108 far 0 89 0 - 8.5-15.7 HA PRO 112 - H ARG 108 far 0 99 0 - 9.3-10.9 HB3 SER 111 - H ARG 108 far 0 99 0 - 9.5-10.3 Violated in 4 structures by 0.06 A. Peak 501 from n15no.peaks (3.64, 8.02, 116.42 ppm; 3.91 A): 1 out of 1 assignment used, quality = 0.66: HD2 PRO 109 + H ARG 108 OK 66 78 100 84 2.0-2.9 4.8=54, 2.3/1247=41...(6) Violated in 0 structures by 0.00 A. Peak 502 from n15no.peaks (3.20, 8.02, 116.42 ppm; 4.85 A): 0 out of 0 assignments used, quality = 0.00: Peak 503 from n15no.peaks (3.95, 6.90, 112.33 ppm; 5.06 A increased from 4.76 A): 1 out of 6 assignments used, quality = 0.98: QA GLY 106 + HE22 GLN 107 OK 98 100 100 98 3.3-5.0 506/1.7=81, ~1232=58...(6) HA ALA 115 - HE22 GLN 107 far 17 95 18 - 4.7-7.4 HA GLN 105 - HE22 GLN 107 poor 17 73 23 - 4.5-6.6 QA GLY 121 - HE22 GLN 107 far 0 65 0 - 5.9-8.5 QA GLY 127 - HE22 GLN 107 far 0 87 0 - 6.8-17.9 HA ALA 116 - HE22 GLN 107 far 0 71 0 - 7.7-9.9 Violated in 3 structures by 0.01 A. Peak 504 from n15no.peaks (4.33, 6.90, 112.33 ppm; 5.04 A): 1 out of 4 assignments used, quality = 0.99: HA GLN 107 + HE22 GLN 107 OK 99 99 100 99 2.8-5.1 508/1.7=86, 5.7=69...(5) HA LEU 122 - HE22 GLN 107 far 4 76 5 - 5.0-8.1 HA ARG 108 - HE22 GLN 107 far 0 87 0 - 6.1-8.1 HA ARG 123 - HE22 GLN 107 far 0 99 0 - 8.9-11.4 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 - 7.7-13.3 HD3 PRO 97 - HE21 GLN 107 far 0 71 0 - 9.9-13.8 Violated in 20 structures by 4.40 A. Peak 506 from n15no.peaks (3.96, 7.49, 112.33 ppm; 4.95 A increased from 4.66 A): 1 out of 6 assignments used, quality = 0.98: QA GLY 106 + HE21 GLN 107 OK 98 100 100 99 2.5-4.9 503/1.7=76, ~1232=56...(7) HA GLN 105 - HE21 GLN 107 far 13 89 15 - 5.0-7.7 HA ALA 115 - HE21 GLN 107 far 4 83 5 - 5.5-8.6 QA GLY 127 - HE21 GLN 107 far 2 97 3 - 5.4-18.3 QA GLY 121 - HE21 GLN 107 far 0 83 0 - 6.1-8.4 HA PRO 112 - HE21 GLN 107 far 0 76 0 - 9.6-14.2 Violated in 1 structures by 0.01 A. Peak 507 from n15no.peaks (4.18, 7.49, 112.33 ppm; 4.83 A): 1 out of 3 assignments used, quality = 0.81: HA ARG 103 + HE21 GLN 107 OK 81 100 100 81 2.5-4.9 4.9/1240=47, 3.0/1238=34...(5) HA LEU 118 - HE21 GLN 107 far 15 99 15 - 4.7-7.2 HA PRO 98 - HE21 GLN 107 far 0 73 0 - 10.0-12.5 Violated in 3 structures by 0.04 A. Peak 508 from n15no.peaks (4.33, 7.49, 112.33 ppm; 4.79 A increased from 4.50 A): 1 out of 4 assignments used, quality = 0.97: HA GLN 107 + HE21 GLN 107 OK 97 99 100 98 3.3-4.9 504/1.7=74, 5.7=59...(5) HA LEU 122 - HE21 GLN 107 far 6 76 8 - 4.6-8.4 HA ARG 108 - HE21 GLN 107 far 0 87 0 - 6.2-8.7 HA ARG 123 - HE21 GLN 107 far 0 99 0 - 8.4-12.3 Violated in 3 structures by 0.01 A. Peak 509 from n15no.peaks (8.58, 7.46, 118.05 ppm; 5.04 A): 1 out of 1 assignment used, quality = 0.97: H GLN 105 + H GLN 107 OK 97 99 100 98 3.7-4.5 3.6/528=74, 4.7/490=63...(6) Violated in 0 structures by 0.00 A. Peak 510 from n15no.peaks (7.49, 6.90, 112.33 ppm; 2.40 A): 1 out of 1 assignment used, quality = 0.99: HE21 GLN 107 + HE22 GLN 107 OK 99 99 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 511 from n15no.peaks (6.90, 7.49, 112.33 ppm; 2.40 A): 1 out of 4 assignments used, quality = 1.00: HE22 GLN 107 + HE21 GLN 107 OK 100 100 100 100 1.7-1.7 1.7=100 HZ PHE 92 - HE21 GLN 107 far 0 97 0 - 9.3-12.7 HE22 GLN 59 - HE21 GLN 107 far 0 96 0 - 9.7-15.3 QD PHE 92 - HE21 GLN 107 far 0 90 0 - 9.8-12.7 Violated in 0 structures by 0.00 A. Peak 512 from n15no.peaks (8.56, 6.90, 112.33 ppm; 5.21 A increased from 4.91 A): 1 out of 1 assignment used, quality = 0.82: H GLN 105 + HE22 GLN 107 OK 82 92 100 89 4.0-5.2 3.6/488=74, 4.4/1243=35...(4) Violated in 0 structures by 0.00 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 = 0.98: HA ALA 102 + H GLN 105 OK 98 98 100 100 3.4-3.9 1594=82, 1587/1216=70...(9) HA PRO 98 - H GLN 105 far 0 83 0 - 6.2-8.2 HA GLU 99 - H GLN 105 far 0 97 0 - 7.6-8.8 HD2 PRO 112 - H GLN 405 far 0 99 0 - 10.0-25.0 Violated in 4 structures by 0.01 A. Peak 514 from n15no.peaks (3.98, 8.58, 118.94 ppm; 3.30 A): 1 out of 9 assignments used, quality = 1.00: HA GLN 105 + H GLN 105 OK 100 100 100 100 2.7-2.8 3.0=100 QA GLY 106 - H GLN 105 far 0 65 0 - 4.4-4.8 QA GLY 127 - H GLN 105 far 0 97 0 - 6.1-19.3 HA PRO 112 - H GLN 105 far 0 100 0 - 7.8-12.5 HA GLN 82 - H GLN 405 far 0 68 0 - 8.2-31.2 QA GLY 121 - H GLN 105 far 0 100 0 - 8.8-11.9 HA GLN 91 - H GLN 105 far 0 98 0 - 9.3-13.6 HB3 SER 79 - H GLN 405 far 0 87 0 - 9.4-34.7 HB3 SER 111 - H GLN 105 far 0 92 0 - 9.8-14.3 Violated in 0 structures by 0.00 A. Peak 515 from n15no.peaks (3.80, 8.58, 118.94 ppm; 3.80 A): 1 out of 6 assignments used, quality = 1.00: HA VAL 104 + H GLN 105 OK 100 100 100 100 3.4-3.5 3.6=100 HA GLU 113 - H GLN 405 far 0 100 0 - 5.8-24.2 HA3 GLY 94 - H GLN 105 far 0 95 0 - 7.8-11.3 HA2 GLY 110 - H GLN 105 far 0 87 0 - 8.0-12.5 HD2 PRO 97 - H GLN 105 far 0 89 0 - 8.9-11.1 HD2 PRO 126 - H GLN 105 far 0 81 0 - 10.0-17.9 Violated in 0 structures by 0.00 A. Peak 516 from n15no.peaks (3.58, 8.58, 118.94 ppm; 4.31 A): 1 out of 2 assignments used, quality = 0.82: HA GLN 101 + H GLN 105 OK 82 85 100 97 3.4-3.9 738/637=66, 3597/1219=58...(5) HD3 PRO 109 - H GLN 105 far 6 85 8 - 4.3-6.3 Violated in 0 structures by 0.00 A. Peak 517 from n15no.peaks (3.99, 7.26, 110.68 ppm; 4.94 A): 1 out of 11 assignments used, quality = 0.83: HA GLN 105 + HE21 GLN 105 OK 83 83 100 100 2.8-4.5 460/2.3=82, 5.7=66...(7) QA GLY 127 - HE21 GLN 105 far 0 68 0 - 6.8-20.6 HA ILE 100 - HE21 GLN 105 far 0 89 0 - 6.8-8.2 HB3 SER 79 - HE21 GLN 405 far 0 100 0 - 7.2-35.0 HB3 SER 111 - HE21 GLN 405 far 0 100 0 - 7.3-28.0 HA PRO 112 - HE21 GLN 105 far 0 93 0 - 7.5-11.7 HA GLN 91 - HE21 GLN 105 far 0 73 0 - 7.5-11.2 QA GLY 121 - HE21 GLN 405 far 0 89 0 - 7.5-24.8 HA PRO 112 - HE21 GLN 405 far 0 93 0 - 8.1-22.2 HA PHE 92 - HE21 GLN 105 far 0 100 0 - 8.8-11.2 HB3 SER 111 - HE21 GLN 105 far 0 100 0 - 9.6-14.6 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 1 assignment used, quality = 0.00: HD3 ARG 108 - HE21 GLN 105 far 0 99 0 - 7.9-12.7 Violated in 20 structures by 5.03 A. Peak 520 from n15no.peaks (3.99, 6.70, 110.68 ppm; 5.50 A): 1 out of 11 assignments used, quality = 0.95: HA GLN 105 + HE22 GLN 105 OK 95 95 100 100 2.7-4.4 460/2.3=95, 5.7=91...(7) HB3 SER 111 - HE22 GLN 405 far 2 99 3 - 6.1-26.5 HA PRO 112 - HE22 GLN 105 far 0 99 0 - 6.1-12.0 HA GLN 91 - HE22 GLN 105 far 0 89 0 - 6.7-11.0 HA ILE 100 - HE22 GLN 105 far 0 73 0 - 6.9-8.2 HA PRO 112 - HE22 GLN 405 far 0 99 0 - 7.2-20.9 HA PHE 92 - HE22 GLN 105 far 0 99 0 - 7.4-10.0 HB3 SER 79 - HE22 GLN 405 far 0 97 0 - 7.6-33.3 QA GLY 121 - HE22 GLN 405 far 0 97 0 - 7.9-24.0 HB3 SER 111 - HE22 GLN 105 far 0 99 0 - 8.2-14.7 QA GLY 127 - HE22 GLN 105 far 0 85 0 - 8.3-20.9 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 2 assignments used, quality = 0.90: HA LEU 93 + HE22 GLN 105 OK 90 97 100 93 2.7-5.7 881/1231=73, 3.8/1230=73 HA2 GLY 94 - HE22 GLN 105 lone 4 92 63 6 3.0-7.5 3302=5 Violated in 4 structures by 0.02 A. Peak 522 from n15no.peaks (4.14, 8.07, 106.66 ppm; 5.42 A increased from 5.10 A): 1 out of 3 assignments used, quality = 0.96: HA ALA 102 + H GLY 106 OK 96 98 100 98 3.7-5.2 1587/4.0=83, 513/4.7=69 HA PRO 98 - H GLY 106 far 0 83 0 - 7.8-10.3 HA GLU 99 - H GLY 106 far 0 97 0 - 8.6-10.3 Violated in 7 structures by 0.06 A. Peak 523 from n15no.peaks (3.97, 8.07, 106.66 ppm; 3.80 A): 2 out of 5 assignments used, quality = 1.00: HA GLN 105 + H GLY 106 OK 100 100 100 100 3.4-3.6 3.6=100 QA GLY 106 + H GLY 106 OK 83 83 100 100 2.2-2.2 2.5=100 QA GLY 127 - H GLY 106 far 0 100 0 - 6.0-19.4 HA GLN 82 - H GLY 406 far 0 85 0 - 9.7-32.1 QA GLY 121 - H GLY 106 far 0 100 0 - 9.8-12.3 Violated in 0 structures by 0.00 A. Peak 524 from n15no.peaks (3.82, 8.07, 106.66 ppm; 5.39 A): 1 out of 6 assignments used, quality = 0.71: HA VAL 104 + H GLY 106 OK 71 85 100 84 3.6-4.4 528/490=76, ~3609=22, 489/492=11 QA GLY 128 - H GLY 106 far 2 78 3 - 2.8-22.7 HA GLU 113 - H GLY 406 far 0 87 0 - 8.0-25.9 HD2 PRO 126 - H GLY 106 far 0 99 0 - 8.6-18.5 HA2 GLY 110 - H GLY 106 far 0 100 0 - 9.1-12.5 HA GLU 81 - H GLY 406 far 0 89 0 - 9.9-31.5 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 2 assignments used, quality = 0.95: HA GLN 107 + H GLN 107 OK 95 95 100 100 2.8-2.9 3.0=100 HA ARG 108 - H GLN 107 far 0 71 0 - 4.2-4.9 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 - 6.4-7.5 Violated in 20 structures by 3.49 A. Peak 527 from n15no.peaks (3.97, 7.46, 118.05 ppm; 3.42 A): 2 out of 6 assignments used, quality = 0.90: QA GLY 106 + H GLN 107 OK 83 83 100 100 2.7-2.9 2.7=100 HA GLN 105 + H GLN 107 OK 43 100 55 79 3.4-4.3 3.6/490=39, 3.0/509=29...(6) QA GLY 127 - H GLN 107 far 0 100 0 - 8.2-20.2 QA GLY 121 - H GLN 107 far 0 100 0 - 8.9-11.3 HA PRO 112 - H GLN 107 far 0 99 0 - 9.3-12.5 HA GLN 91 - H GLN 107 far 0 100 0 - 9.8-15.8 Violated in 0 structures by 0.00 A. Peak 528 from n15no.peaks (3.82, 7.46, 118.05 ppm; 4.15 A): 1 out of 5 assignments used, quality = 0.80: HA VAL 104 + H GLN 107 OK 80 85 100 95 2.8-3.7 3.6/509=41, 2.3/1235=38...(10) QA GLY 128 - H GLN 107 far 0 78 0 - 4.8-22.9 HD2 PRO 126 - H GLN 107 far 0 99 0 - 8.7-19.5 HA2 GLY 110 - H GLN 107 far 0 100 0 - 8.8-10.1 HA GLU 113 - H GLN 407 far 0 87 0 - 9.3-24.9 Violated in 0 structures by 0.00 A. Peak 529 from n15no.peaks (3.61, 7.46, 118.05 ppm; 4.57 A increased from 4.30 A): 1 out of 1 assignment used, quality = 0.88: HD3 PRO 109 + H GLN 107 OK 88 97 100 90 3.6-4.5 4.8/491=55, 3616/3.3=53...(7) Violated in 3 structures by 0.03 A. Peak 530 from n15no.peaks (3.23, 7.46, 118.05 ppm; 5.32 A): 0 out of 1 assignment used, quality = 0.00: QD ARG 103 - H GLN 107 far 9 87 10 - 5.0-8.1 Violated in 19 structures by 1.79 A. Peak 531 from n15no.peaks (7.91, 7.83, 119.62 ppm; 3.04 A increased from 2.86 A): 1 out of 3 assignments used, quality = 0.89: H VAL 119 + H LEU 118 OK 89 100 100 89 2.5-3.0 4.6=28, 3969/8239=26...(10) H VAL 119 - H ARG 123 far 0 46 0 - 5.2-6.6 H GLN 91 - H LEU 418 far 0 95 0 - 9.5-23.2 Violated in 0 structures by 0.00 A. Peak 532 from n15no.peaks (8.39, 7.90, 119.43 ppm; 3.33 A): 1 out of 2 assignments used, quality = 1.00: H ASP 120 + H VAL 119 OK 100 100 100 100 2.5-2.9 599=100, 807/1312=42...(6) H ALA 55 - H VAL 419 far 0 98 0 - 8.2-19.4 Violated in 0 structures by 0.00 A. Peak 533 from n15no.peaks (8.51, 7.76, 120.22 ppm; 3.14 A): 1 out of 5 assignments used, quality = 0.98: H ALA 116 + H ALA 117 OK 98 100 100 98 2.2-2.9 631=85, 2.9/1294=51...(11) H GLN 59 - H ALA 117 far 0 85 0 - 4.0-8.8 H GLN 101 - H ALA 417 far 0 96 0 - 5.7-22.6 H GLN 59 - H ALA 417 far 0 85 0 - 8.6-16.2 H LEU 68 - H ALA 417 far 0 100 0 - 9.2-22.5 Violated in 0 structures by 0.00 A. Peak 534 from n15no.peaks (7.83, 7.95, 121.30 ppm; 2.92 A): 1 out of 2 assignments used, quality = 0.92: H GLU 114 + H ALA 115 OK 92 100 100 92 1.8-2.6 3.4/3859=32, 4.6=25...(15) H LEU 118 - H ALA 115 far 0 100 0 - 4.8-5.3 Violated in 0 structures by 0.00 A. Peak 535 from n15no.peaks (8.92, 7.83, 120.84 ppm; 3.31 A): 1 out of 2 assignments used, quality = 0.98: H GLU 113 + H GLU 114 OK 98 99 100 99 2.2-2.8 536=86, 1268/4.3=35...(14) H GLY 110 - H GLU 114 far 0 100 0 - 5.5-6.5 Violated in 0 structures by 0.00 A. Peak 536 from n15no.peaks (7.83, 8.93, 117.42 ppm; 3.47 A): 1 out of 4 assignments used, quality = 1.00: H GLU 114 + H GLU 113 OK 100 100 100 100 2.2-2.8 535=99, 4.3/1268=39...(14) H LEU 118 - H GLU 113 far 0 100 0 - 7.1-8.5 H GLN 82 - H GLU 113 far 0 87 0 - 8.4-14.5 H ARG 123 - H GLU 413 far 0 65 0 - 9.1-23.0 Violated in 0 structures by 0.00 A. Peak 537 from n15no.peaks (8.92, 7.45, 111.47 ppm; 3.28 A): 1 out of 3 assignments used, quality = 0.98: H GLY 110 + H SER 111 OK 98 100 100 98 2.1-2.6 538=81, 4.1/1261=31...(14) H GLU 113 - H SER 111 far 0 99 0 - 4.5-5.9 H GLU 113 - H SER 411 far 0 99 0 - 8.9-18.3 Violated in 0 structures by 0.00 A. Peak 538 from n15no.peaks (7.45, 8.92, 107.40 ppm; 3.51 A): 1 out of 2 assignments used, quality = 0.99: H SER 111 + H GLY 110 OK 99 99 100 100 2.1-2.6 537=99, 1261/4.1=36...(16) H GLN 107 - H GLY 110 far 0 92 0 - 6.3-8.1 Violated in 0 structures by 0.00 A. Peak 539 from n15no.peaks (7.82, 8.92, 107.40 ppm; 5.09 A): 0 out of 3 assignments used, quality = 0.00: H GLU 114 - H GLY 110 far 17 100 18 - 5.5-6.5 H LEU 118 - H GLY 110 far 0 98 0 - 7.3-8.9 H GLN 82 - H GLY 110 far 0 71 0 - 9.5-17.0 Violated in 20 structures by 0.73 A. Peak 540 from n15no.peaks (7.93, 8.92, 107.40 ppm; 5.50 A increased from 5.16 A): 1 out of 2 assignments used, quality = 0.94: H ALA 115 + H GLY 110 OK 94 95 100 100 4.1-5.5 566/537=84, 1283/4.1=81...(14) H GLN 91 - H GLY 110 far 2 90 3 - 6.0-9.9 Violated in 0 structures by 0.00 A. Peak 541 from n15no.peaks (7.83, 7.45, 111.47 ppm; 4.50 A increased from 4.00 A): 1 out of 3 assignments used, quality = 1.00: H GLU 114 + H SER 111 OK 100 100 100 100 3.8-4.4 563=100, 534/566=74...(10) H LEU 118 - H SER 111 far 0 100 0 - 7.1-8.3 H GLN 82 - H SER 111 far 0 87 0 - 8.0-15.5 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 4 assignments used, quality = 1.00: H ALA 115 + H SER 111 OK 100 100 100 100 2.8-4.0 566=100, 1284/1263=57...(17) H GLN 91 - H SER 111 far 0 73 0 - 6.0-8.9 H VAL 104 - H SER 111 far 0 73 0 - 8.2-12.4 H GLN 91 - H SER 411 far 0 73 0 - 10.0-22.5 Violated in 0 structures by 0.00 A. Peak 543 from n15no.peaks (7.94, 8.93, 117.42 ppm; 4.47 A): 1 out of 7 assignments used, quality = 1.00: H ALA 115 + H GLU 113 OK 100 100 100 100 3.3-4.1 534/535=83, 564=80...(13) H GLN 91 - H GLU 113 far 0 73 0 - 5.7-10.2 H GLN 91 - H GLU 413 far 0 73 0 - 6.2-19.4 H VAL 104 - H GLU 413 far 0 73 0 - 9.5-23.5 H ALA 115 - H GLU 413 far 0 100 0 - 9.6-16.4 H ARG 70 - H GLU 413 far 0 83 0 - 9.7-22.0 H VAL 104 - H GLU 113 far 0 73 0 - 9.9-14.9 Violated in 0 structures by 0.00 A. Peak 544 from n15no.peaks (8.51, 8.93, 117.42 ppm; 4.88 A): 2 out of 7 assignments used, quality = 1.00: H ALA 116 + H GLU 113 OK 100 100 100 100 3.8-4.8 634=95, 565/543=71...(10) H LEU 89 + H GLU 113 OK 23 100 28 85 4.2-7.9 2314/2316=48...(4) H GLN 101 - H GLU 413 far 0 96 0 - 6.6-23.4 H GLN 59 - H GLU 113 far 0 85 0 - 7.7-11.1 H LEU 68 - H GLU 413 far 0 100 0 - 8.8-20.7 H LEU 89 - H GLU 413 far 0 100 0 - 9.3-17.1 H LEU 68 - H GLU 113 far 0 100 0 - 9.3-15.8 Violated in 0 structures by 0.00 A. Peak 545 from n15no.peaks (5.02, 8.93, 117.42 ppm; 4.84 A increased from 4.55 A): 1 out of 2 assignments used, quality = 1.00: HA SER 111 + H GLU 113 OK 100 100 100 100 3.9-4.8 3.0/550=81, 3732/549=74...(7) HA SER 111 - H GLU 413 far 0 100 0 - 7.0-16.7 Violated in 1 structures by 0.00 A. Peak 547 from n15no.peaks (3.80, 8.93, 117.42 ppm; 3.30 A): 2 out of 17 assignments used, quality = 1.00: HA GLU 113 + H GLU 113 OK 100 100 100 100 2.7-2.9 2.9=100 HD3 PRO 112 + H GLU 113 OK 83 100 90 92 2.9-3.9 1.8/549=57, 2.3/3812=31...(10) HA3 GLY 94 - H GLU 413 far 7 95 8 - 3.0-23.4 HD2 PRO 97 - H GLU 413 far 0 89 0 - 4.0-21.2 HA LEU 62 - H GLU 113 far 0 83 0 - 5.0-8.2 HA ARG 66 - H GLU 113 far 0 100 0 - 6.2-13.1 HA LEU 62 - H GLU 413 far 0 83 0 - 6.9-13.4 HA2 GLY 110 - H GLU 113 far 0 87 0 - 7.3-8.5 HA ARG 66 - H GLU 413 far 0 100 0 - 7.7-18.1 HD3 PRO 112 - H GLU 413 far 0 100 0 - 8.0-15.1 HA VAL 104 - H GLU 113 far 0 100 0 - 8.6-13.3 HA LYS 80 - H GLU 113 far 0 97 0 - 8.8-16.5 HD2 PRO 126 - H GLU 413 far 0 81 0 - 9.5-31.5 HA GLU 113 - H GLU 413 far 0 100 0 - 9.6-14.2 HA GLU 54 - H GLU 413 far 0 57 0 - 9.8-21.0 HA3 GLY 94 - H GLU 113 far 0 95 0 - 9.9-13.9 HA LYS 80 - H GLU 413 far 0 97 0 - 10.0-20.2 Violated in 0 structures by 0.00 A. Peak 548 from n15no.peaks (3.98, 8.93, 117.42 ppm; 3.86 A): 2 out of 14 assignments used, quality = 1.00: HA PRO 112 + H GLU 113 OK 100 100 100 100 3.4-3.6 3.5=100 HB3 SER 111 + H GLU 113 OK 61 92 70 95 3.2-4.8 1.8/550=72, 3733/549=43...(6) HA GLN 91 - H GLU 413 far 7 98 8 - 3.5-21.1 HA PHE 92 - H GLU 413 far 0 93 0 - 4.7-17.3 HA GLN 59 - H GLU 113 far 0 76 0 - 5.0-8.9 HA PHE 92 - H GLU 113 far 0 93 0 - 6.8-9.5 HA PRO 112 - H GLU 413 far 0 100 0 - 6.8-14.3 HA GLN 105 - H GLU 413 far 0 100 0 - 7.2-24.9 HA GLN 59 - H GLU 413 far 0 76 0 - 8.1-14.6 HA GLN 91 - H GLU 113 far 0 98 0 - 8.2-12.2 HA GLN 82 - H GLU 113 far 0 68 0 - 8.3-13.5 HA ARG 46 - H GLU 413 far 0 100 0 - 9.0-25.1 HA GLN 105 - H GLU 113 far 0 100 0 - 9.7-13.2 HB3 SER 111 - H GLU 413 far 0 92 0 - 9.8-18.5 Violated in 0 structures by 0.00 A. Peak 549 from n15no.peaks (4.13, 8.93, 117.42 ppm; 3.77 A): 1 out of 12 assignments used, quality = 0.97: HD2 PRO 112 + H GLU 113 OK 97 99 100 98 2.6-2.8 2.3/3812=43, 3815=42...(10) HA ALA 63 - H GLU 413 far 2 71 3 - 4.1-14.9 HA GLN 64 - H GLU 413 far 0 99 0 - 4.7-18.2 HA ALA 63 - H GLU 113 far 0 71 0 - 4.9-12.0 HD2 PRO 112 - H GLU 413 far 0 99 0 - 6.2-15.8 HA PHE 50 - H GLU 413 far 0 92 0 - 7.1-19.9 HA GLU 99 - H GLU 413 far 0 71 0 - 7.5-27.5 HA ALA 102 - H GLU 413 far 0 99 0 - 8.5-27.5 HA GLN 64 - H GLU 113 far 0 99 0 - 8.7-15.2 HA TYR 52 - H GLU 113 far 0 71 0 - 9.1-16.7 HA TYR 52 - H GLU 413 far 0 71 0 - 9.2-17.2 HA PHE 50 - H GLU 113 far 0 92 0 - 10.0-17.0 Violated in 0 structures by 0.00 A. Peak 550 from n15no.peaks (4.31, 8.93, 117.42 ppm; 3.95 A): 1 out of 6 assignments used, quality = 0.95: HB2 SER 111 + H GLU 113 OK 95 100 100 95 2.2-3.8 3736=69, 3763/549=46...(5) HA ARG 123 - H GLU 413 far 0 92 0 - 7.5-24.9 HA ALA 61 - H GLU 413 far 0 100 0 - 8.1-14.6 HB2 SER 111 - H GLU 413 far 0 100 0 - 9.0-17.5 HA ALA 61 - H GLU 113 far 0 100 0 - 9.2-12.6 HA ARG 108 - H GLU 413 far 0 100 0 - 9.8-24.9 Violated in 0 structures by 0.00 A. Peak 551 from n15no.peaks (5.02, 7.45, 111.47 ppm; 3.72 A): 1 out of 1 assignment used, quality = 1.00: HA SER 111 + H SER 111 OK 100 100 100 100 2.7-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 553 from n15no.peaks (4.47, 7.45, 111.47 ppm; 4.35 A increased from 3.87 A): 1 out of 4 assignments used, quality = 0.97: HA PRO 109 + H SER 111 OK 97 97 100 100 3.7-4.6 2.3/1261=81, 3.6/537=72...(13) HA ALA 95 - H SER 411 far 0 73 0 - 7.4-23.9 HA LEU 87 - H SER 111 far 0 78 0 - 8.7-11.6 HA ALA 95 - H SER 111 far 0 73 0 - 10.0-14.6 Violated in 5 structures by 0.04 A. Peak 554 from n15no.peaks (4.31, 7.45, 111.47 ppm; 4.16 A increased from 3.70 A): 1 out of 4 assignments used, quality = 1.00: HB2 SER 111 + H SER 111 OK 100 100 100 100 2.8-4.0 3.8=100 HA ARG 108 - H SER 111 far 0 100 0 - 5.5-7.0 HA GLN 107 - H SER 111 far 0 90 0 - 8.8-10.2 HB2 SER 111 - H SER 411 far 0 100 0 - 9.4-19.9 Violated in 0 structures by 0.00 A. Peak 555 from n15no.peaks (4.08, 7.45, 111.47 ppm; 4.10 A): 0 out of 5 assignments used, quality = 0.00: HA GLU 114 - H SER 111 far 0 100 0 - 5.3-6.1 HA GLU 85 - H SER 111 far 0 98 0 - 5.6-9.7 HA ALA 63 - H SER 411 far 0 85 0 - 8.1-19.1 HA LEU 96 - H SER 411 far 0 90 0 - 9.5-22.9 HA ALA 63 - H SER 111 far 0 85 0 - 9.8-14.8 Violated in 20 structures by 1.60 A. Peak 557 from n15no.peaks (3.99, 7.45, 111.47 ppm; 3.86 A): 1 out of 9 assignments used, quality = 1.00: HB3 SER 111 + H SER 111 OK 100 100 100 100 2.7-3.2 3.8=100 HA PRO 112 - H SER 111 far 0 93 0 - 4.8-5.2 HA GLN 105 - H SER 111 far 0 83 0 - 5.3-9.6 HA GLN 91 - H SER 111 far 0 73 0 - 6.9-11.2 HA GLN 91 - H SER 411 far 0 73 0 - 7.0-24.7 HA PHE 92 - H SER 111 far 0 100 0 - 7.1-10.0 HA PHE 92 - H SER 411 far 0 100 0 - 9.2-20.4 HB3 SER 79 - H SER 111 far 0 100 0 - 9.3-17.7 HA ARG 46 - H SER 411 far 0 95 0 - 9.6-29.7 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 13 assignments used, quality = 1.00: HA2 GLY 110 + H SER 111 OK 100 100 100 100 3.1-3.5 3.6=100 HD3 PRO 112 - H SER 111 far 0 97 0 - 4.7-5.0 HA GLU 81 - H SER 111 far 0 89 0 - 5.6-13.6 HA VAL 104 - H SER 111 far 0 85 0 - 6.3-10.3 HA GLU 113 - H SER 111 far 0 87 0 - 6.8-7.5 HA ARG 48 - H SER 411 far 0 87 0 - 6.9-26.9 HD3 PRO 98 - H SER 411 far 0 85 0 - 7.0-29.4 HA3 GLY 94 - H SER 411 far 0 63 0 - 7.1-26.1 HD2 PRO 97 - H SER 411 far 0 100 0 - 7.7-23.3 HA3 GLY 94 - H SER 111 far 0 63 0 - 8.1-13.1 HA GLU 113 - H SER 411 far 0 87 0 - 9.2-18.6 HA ARG 66 - H SER 111 far 0 90 0 - 10.0-14.3 HD2 PRO 126 - H SER 411 far 0 99 0 - 10.0-33.6 Violated in 0 structures by 0.00 A. Peak 559 from n15no.peaks (5.00, 8.92, 107.40 ppm; 5.17 A): 1 out of 1 assignment used, quality = 0.89: HA SER 111 + H GLY 110 OK 89 90 100 99 4.6-5.1 3.0/537=96, ~3722=45...(4) Violated in 0 structures by 0.00 A. Peak 560 from n15no.peaks (4.47, 8.92, 107.40 ppm; 3.64 A increased from 3.06 A): 1 out of 3 assignments used, quality = 0.97: HA PRO 109 + H GLY 110 OK 97 97 100 100 3.4-3.6 3.6=100 HA LEU 87 - H GLY 110 far 0 78 0 - 7.5-12.6 HA ALA 95 - H GLY 410 far 0 73 0 - 9.4-25.3 Violated in 0 structures by 0.00 A. Peak 561 from n15no.peaks (4.30, 8.92, 107.40 ppm; 3.44 A): 1 out of 4 assignments used, quality = 0.90: HA3 GLY 110 + H GLY 110 OK 90 90 100 100 2.3-2.4 3.0=100 HA ARG 108 - H GLY 110 lone 0 85 50 0 3.0-4.9 HB2 SER 111 - H GLY 110 far 0 95 0 - 4.9-6.4 HB2 SER 111 - H GLY 410 far 0 95 0 - 9.4-21.8 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 11 assignments used, quality = 1.00: HA2 GLY 110 + H GLY 110 OK 100 100 100 100 2.8-3.0 3.0=100 HA VAL 104 - H GLY 110 far 0 85 0 - 5.8-9.0 HD3 PRO 112 - H GLY 110 far 0 97 0 - 6.5-7.4 HA GLU 81 - H GLY 110 far 0 89 0 - 7.9-15.4 HA3 GLY 94 - H GLY 110 far 0 63 0 - 8.1-12.7 HA3 GLY 94 - H GLY 410 far 0 63 0 - 8.1-27.4 HA GLU 113 - H GLY 110 far 0 87 0 - 8.5-9.7 HD3 PRO 98 - H GLY 410 far 0 85 0 - 8.8-30.2 HA GLU 113 - H GLY 410 far 0 87 0 - 8.9-20.5 HA ARG 48 - H GLY 410 far 0 87 0 - 9.0-28.4 HD2 PRO 97 - H GLY 410 far 0 100 0 - 9.8-24.0 Violated in 0 structures by 0.00 A. Peak 563 from n15no.peaks (7.46, 7.83, 120.84 ppm; 4.41 A increased from 3.92 A): 1 out of 1 assignment used, quality = 1.00: H SER 111 + H GLU 114 OK 100 100 100 100 3.8-4.4 541=94, 566/534=71...(10) Violated in 0 structures by 0.00 A. Peak 564 from n15no.peaks (8.93, 7.95, 121.30 ppm; 4.15 A): 2 out of 3 assignments used, quality = 1.00: H GLU 113 + H ALA 115 OK 100 100 100 100 3.3-4.1 543=80, 535/534=74...(13) H GLY 110 + H ALA 115 OK 24 97 25 99 4.1-5.5 537/566=58, 4.1/1283=56...(13) H GLU 113 - H ALA 415 far 0 100 0 - 9.6-16.4 Violated in 0 structures by 0.00 A. Peak 565 from n15no.peaks (8.51, 7.95, 121.30 ppm; 3.19 A): 1 out of 5 assignments used, quality = 0.99: H ALA 116 + H ALA 115 OK 99 100 100 99 2.2-2.6 630=87, 982/2.9=50...(9) H LEU 89 - H ALA 115 far 0 100 0 - 7.3-9.3 H GLN 59 - H ALA 115 far 0 85 0 - 7.5-10.9 H GLN 101 - H ALA 415 far 0 96 0 - 8.0-23.2 H GLN 101 - H ALA 115 far 0 96 0 - 9.9-13.3 Violated in 0 structures by 0.00 A. Peak 566 from n15no.peaks (7.46, 7.95, 121.30 ppm; 3.98 A): 1 out of 2 assignments used, quality = 1.00: H SER 111 + H ALA 115 OK 100 100 100 100 2.8-4.0 542=86, 563/534=52...(17) H GLN 107 - H ALA 115 far 0 99 0 - 8.0-9.7 Violated in 1 structures by 0.00 A. Peak 567 from n15no.peaks (3.80, 7.95, 121.30 ppm; 4.83 A increased from 4.07 A): 2 out of 12 assignments used, quality = 1.00: HA GLU 113 + H ALA 115 OK 100 100 100 100 3.6-4.8 3.6/534=87, 2.9/543=73...(8) HD3 PRO 112 + H ALA 115 OK 20 100 23 90 5.1-6.0 3.6/3804=66, 4.8/566=56...(4) HA3 GLY 94 - H ALA 415 far 7 95 8 - 5.3-24.3 HA VAL 104 - H ALA 115 far 2 100 3 - 5.3-9.5 HA2 GLY 110 - H ALA 115 far 0 87 0 - 6.0-7.0 HD2 PRO 97 - H ALA 415 far 0 89 0 - 6.2-20.8 HA LEU 62 - H ALA 115 far 0 83 0 - 7.7-10.2 HA GLU 113 - H ALA 415 far 0 100 0 - 8.4-16.7 HA LEU 62 - H ALA 415 far 0 83 0 - 8.8-15.6 HD3 PRO 58 - H ALA 115 far 0 93 0 - 9.3-11.5 HA GLU 54 - H ALA 415 far 0 57 0 - 9.9-19.9 HA3 GLY 94 - H ALA 115 far 0 95 0 - 10.0-12.0 Violated in 0 structures by 0.00 A. Peak 568 from n15no.peaks (4.09, 7.95, 121.30 ppm; 3.57 A): 1 out of 7 assignments used, quality = 1.00: HA GLU 114 + H ALA 115 OK 100 100 100 100 3.4-3.5 3.6=100 HA ALA 63 - H ALA 415 far 0 96 0 - 4.9-18.0 HA LEU 96 - H ALA 415 far 0 76 0 - 6.5-20.2 HA ALA 63 - H ALA 115 far 0 96 0 - 7.5-14.5 HA GLU 85 - H ALA 115 far 0 90 0 - 7.7-11.5 HA LEU 96 - H ALA 115 far 0 76 0 - 9.5-12.7 HD2 PRO 58 - H ALA 115 far 0 100 0 - 9.8-11.8 Violated in 0 structures by 0.00 A. Peak 569 from n15no.peaks (3.95, 7.95, 121.30 ppm; 3.19 A): 1 out of 11 assignments used, quality = 0.95: HA ALA 115 + H ALA 115 OK 95 95 100 100 2.8-2.9 2.9=100 HA LEU 89 - H ALA 115 far 0 93 0 - 4.7-7.1 HA ALA 116 - H ALA 115 far 0 71 0 - 4.9-5.3 HA GLN 59 - H ALA 115 far 0 99 0 - 5.6-9.5 HA GLN 91 - H ALA 415 far 0 83 0 - 6.1-22.7 HA GLN 105 - H ALA 115 far 0 73 0 - 6.4-9.7 HA GLN 59 - H ALA 415 far 0 99 0 - 8.3-16.9 HA GLN 91 - H ALA 115 far 0 83 0 - 9.3-11.5 QA GLY 106 - H ALA 115 far 0 100 0 - 9.5-11.4 QA GLY 121 - H ALA 115 far 0 65 0 - 9.5-11.1 HA GLN 105 - H ALA 415 far 0 73 0 - 9.5-25.3 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 6 assignments used, quality = 0.97: HA GLU 114 + H GLU 114 OK 97 97 100 100 2.8-2.9 3.0=100 HA ALA 63 - H GLU 414 far 0 100 0 - 4.0-17.2 HA GLN 64 - H GLU 414 far 0 76 0 - 4.7-20.3 HA ALA 63 - H GLU 114 far 0 100 0 - 5.9-14.3 HA GLU 85 - H GLU 114 far 0 73 0 - 6.5-11.2 HD2 PRO 58 - H GLU 414 far 0 99 0 - 10.0-19.6 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 12 assignments used, quality = 1.00: HA GLU 113 + H GLU 114 OK 100 100 100 100 3.3-3.6 3.6=100 HD3 PRO 112 - H GLU 114 far 2 96 3 - 4.4-5.8 HA3 GLY 94 - H GLU 414 far 0 99 0 - 5.0-25.1 HA2 GLY 110 - H GLU 114 far 0 71 0 - 6.3-7.1 HD2 PRO 97 - H GLU 414 far 0 73 0 - 6.4-22.2 HA LEU 62 - H GLU 114 far 0 95 0 - 7.4-10.4 HA VAL 104 - H GLU 114 far 0 100 0 - 7.7-11.3 HA LEU 62 - H GLU 414 far 0 95 0 - 8.1-15.3 HA ARG 66 - H GLU 114 far 0 99 0 - 8.2-15.3 HD2 PRO 126 - H GLU 414 far 0 63 0 - 8.4-32.8 HA ARG 66 - H GLU 414 far 0 99 0 - 8.8-20.5 HA LYS 80 - H GLU 114 far 0 100 0 - 9.2-18.6 Violated in 0 structures by 0.00 A. Peak 572 from n15no.peaks (5.02, 7.83, 120.84 ppm; 5.14 A): 1 out of 2 assignments used, quality = 0.99: HA SER 111 + H GLU 114 OK 99 100 100 99 4.5-5.1 3.0/563=80, 545/535=69...(6) HA SER 111 - H GLU 414 far 0 100 0 - 8.6-18.8 Violated in 0 structures by 0.00 A. Peak 573 from n15no.peaks (4.47, 7.95, 121.30 ppm; 5.26 A increased from 4.43 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 109 + H ALA 115 OK 100 100 100 100 4.5-5.4 2.3/1283=99, 2.3/3704=93...(13) Violated in 1 structures by 0.03 A. Peak 574 from n15no.peaks (7.84, 7.76, 120.22 ppm; 2.99 A increased from 2.52 A): 1 out of 2 assignments used, quality = 0.84: H LEU 118 + H ALA 117 OK 84 100 100 84 2.5-3.0 1694/1695=54, 4.6=27...(8) H GLU 114 - H ALA 117 far 0 98 0 - 4.5-4.9 Violated in 1 structures by 0.00 A. Peak 575 from n15no.peaks (3.82, 7.76, 120.22 ppm; 4.78 A increased from 4.25 A): 1 out of 13 assignments used, quality = 0.68: HA GLU 113 + H ALA 117 OK 68 71 100 96 3.2-5.0 1623/1294=81, 975/533=44...(4) HD2 PRO 97 - H ALA 417 far 12 100 13 - 4.0-19.7 HD3 PRO 98 - H ALA 417 far 12 96 13 - 2.5-25.3 HA GLU 54 - H ALA 417 far 0 99 0 - 5.7-17.4 HD3 PRO 58 - H ALA 117 far 0 99 0 - 5.8-9.3 HA VAL 104 - H ALA 117 far 0 68 0 - 6.3-8.7 HD3 PRO 112 - H ALA 117 far 0 89 0 - 7.9-9.3 HD3 PRO 58 - H ALA 417 far 0 99 0 - 9.0-17.3 HD3 PRO 112 - H ALA 417 far 0 89 0 - 9.1-17.5 HA ARG 48 - H ALA 417 far 0 97 0 - 9.4-23.8 HA2 GLY 110 - H ALA 117 far 0 100 0 - 9.5-10.6 HA GLU 54 - H ALA 117 far 0 99 0 - 9.8-14.9 HA GLU 81 - H ALA 117 far 0 97 0 - 9.8-17.2 Violated in 5 structures by 0.11 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 3.4-3.6 3.6=100 HA ALA 115 + H ALA 117 OK 39 73 60 89 3.4-4.7 3.6/533=58, 4.9/1294=38...(8) HD2 PRO 98 - H ALA 417 far 14 92 15 - 2.8-24.6 HA LEU 89 - H ALA 117 far 0 76 0 - 7.9-9.8 HA LEU 65 - H ALA 417 far 0 100 0 - 8.9-19.1 HA LEU 89 - H ALA 417 far 0 76 0 - 10.0-18.9 Violated in 0 structures by 0.00 A. Peak 577 from n15no.peaks (4.11, 7.76, 120.22 ppm; 4.16 A increased from 3.70 A): 1 out of 10 assignments used, quality = 0.31: HA GLU 114 + H ALA 117 OK 31 73 100 42 3.3-4.2 2062/1296=24...(3) HA ALA 63 - H ALA 417 far 7 97 8 - 4.0-17.5 HA GLN 64 - H ALA 417 far 0 98 0 - 4.8-20.5 HA ALA 102 - H ALA 417 far 0 81 0 - 6.4-27.4 HA ALA 63 - H ALA 117 far 0 97 0 - 6.5-14.8 HD2 PRO 58 - H ALA 117 far 0 83 0 - 6.8-9.4 HD2 PRO 58 - H ALA 417 far 0 83 0 - 7.4-17.4 HD2 PRO 112 - H ALA 117 far 0 78 0 - 7.5-8.6 HA TYR 52 - H ALA 417 far 0 97 0 - 9.2-15.4 HA TYR 52 - H ALA 117 far 0 97 0 - 9.4-14.8 Violated in 5 structures by 0.03 A. Peak 578 from n15no.peaks (4.23, 7.76, 120.22 ppm; 3.14 A): 1 out of 8 assignments used, quality = 0.96: HA ALA 117 + H ALA 117 OK 96 96 100 100 2.7-2.9 3.0=100 HA GLU 60 - H ALA 417 far 0 99 0 - 3.8-17.6 HA THR 56 - H ALA 417 far 0 73 0 - 7.2-20.9 HA GLU 60 - H ALA 117 far 0 99 0 - 7.7-13.4 HA GLU 53 - H ALA 417 far 0 100 0 - 7.7-16.6 HA2 GLY 57 - H ALA 117 far 0 81 0 - 7.7-11.6 HA GLU 67 - H ALA 417 far 0 89 0 - 8.6-22.1 HA2 GLY 57 - H ALA 417 far 0 81 0 - 8.9-18.3 Violated in 0 structures by 0.00 A. Peak 579 from n15no.peaks (8.44, 7.88, 121.03 ppm; 4.24 A): 1 out of 1 assignment used, quality = 0.79: H ARG 44 + H ALA 42 OK 79 87 100 91 3.7-4.2 160/3.6=61, 121/4.6=49...(5) Violated in 1 structures by 0.00 A. Peak 580 from n15no.peaks (4.05, 7.88, 121.03 ppm; 3.18 A): 1 out of 4 assignments used, quality = 0.99: HA ALA 42 + H ALA 42 OK 99 99 100 100 2.8-2.8 2.9=100 HA2 GLY 39 - H ALA 42 poor 20 97 35 58 3.5-4.0 1504/2.9=31, ~1510=17...(4) HA ALA 43 - H ALA 42 far 0 100 0 - 5.1-5.4 HA LEU 68 - H ALA 42 far 0 92 0 - 8.8-10.6 Violated in 0 structures by 0.00 A. Peak 582 from n15no.peaks (7.06, 7.90, 119.43 ppm; 5.50 A increased from 4.92 A): 1 out of 3 assignments used, quality = 0.99: QE PHE 92 + H VAL 119 OK 99 99 100 100 4.1-5.3 3973/1312=95, 131=67...(10) HD2 HIS 51 - H VAL 419 far 0 83 0 - 7.7-18.2 QE PHE 92 - H VAL 419 far 0 99 0 - 9.8-13.0 Violated in 0 structures by 0.00 A. Peak 583 from n15no.peaks (3.48, 7.90, 119.43 ppm; 3.42 A): 1 out of 1 assignment used, quality = 1.00: HA VAL 119 + H VAL 119 OK 100 100 100 100 2.7-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 584 from n15no.peaks (3.94, 7.90, 119.43 ppm; 4.05 A increased from 3.60 A): 2 out of 8 assignments used, quality = 0.87: HA ALA 116 + H VAL 119 OK 78 87 100 90 3.2-3.9 3883/3969=42...(9) HA ALA 115 + H VAL 119 OK 40 99 45 90 3.9-5.2 3942/5.0=42, 586/531=42...(6) HA GLN 59 - H VAL 119 far 0 95 0 - 6.4-10.1 QA GLY 106 - H VAL 119 far 0 98 0 - 8.4-10.3 HA GLN 59 - H VAL 419 far 0 95 0 - 8.4-17.5 HA GLN 91 - H VAL 419 far 0 65 0 - 9.0-22.5 QA GLY 127 - H VAL 119 far 0 71 0 - 9.1-18.0 HA LEU 89 - H VAL 119 far 0 99 0 - 9.3-11.9 Violated in 0 structures by 0.00 A. Peak 585 from n15no.peaks (4.21, 7.90, 119.43 ppm; 3.74 A): 1 out of 6 assignments used, quality = 0.92: HA LEU 118 + H VAL 119 OK 92 92 100 100 3.4-3.6 3.6=100 HA GLU 60 - H VAL 419 far 0 90 0 - 4.8-19.5 HA ARG 103 - H VAL 119 far 0 71 0 - 6.5-9.1 HA2 GLY 57 - H VAL 119 far 0 100 0 - 7.3-10.9 HA GLU 53 - H VAL 419 far 0 68 0 - 8.6-16.6 HA2 GLY 57 - H VAL 419 far 0 100 0 - 8.8-18.5 Violated in 0 structures by 0.00 A. Peak 586 from n15no.peaks (3.94, 7.83, 119.62 ppm; 3.96 A increased from 3.72 A): 2 out of 14 assignments used, quality = 0.99: HA ALA 115 + H LEU 118 OK 97 99 100 98 3.4-3.9 3895=65, 3942/3921=58...(9) HA ALA 116 + H LEU 118 OK 44 87 55 93 3.5-4.9 3.6/574=65, 584/531=37...(7) HA GLN 59 - H LEU 118 far 0 95 0 - 6.1-11.0 HA GLN 91 - H LEU 418 far 0 65 0 - 7.4-24.0 HA ALA 116 - H ARG 123 far 0 35 0 - 7.4-9.6 QA GLY 127 - H LEU 118 far 0 71 0 - 8.2-19.4 QA GLY 127 - H ARG 123 far 0 27 0 - 8.3-13.0 QA GLY 127 - H ARG 423 far 0 27 0 - 8.6-27.7 QA GLY 106 - H LEU 118 far 0 98 0 - 8.9-10.0 HA GLN 59 - H LEU 418 far 0 95 0 - 9.2-17.5 HA ALA 115 - H ARG 123 far 0 45 0 - 9.3-11.5 HA LEU 89 - H LEU 118 far 0 99 0 - 9.3-11.4 HA GLN 59 - H ARG 123 far 0 40 0 - 9.9-14.1 QA GLY 106 - H ARG 123 far 0 43 0 - 10.0-12.9 Violated in 4 structures by 0.02 A. Peak 587 from n15no.peaks (4.44, 8.49, 109.93 ppm; 4.78 A): 1 out of 1 assignment used, quality = 0.99: HA PRO 126 + H GLY 127 OK 99 99 100 100 2.2-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 588 from n15no.peaks (3.98, 8.49, 109.93 ppm; 4.99 A): 1 out of 3 assignments used, quality = 0.97: QA GLY 127 + H GLY 127 OK 97 97 100 100 2.2-2.5 2.5=100 QA GLY 121 - H GLY 127 far 5 100 5 - 5.0-15.0 QA GLY 106 - H GLY 127 far 0 65 0 - 7.1-19.9 Violated in 0 structures by 0.00 A. Peak 589 from n15no.peaks (8.01, 8.25, 123.25 ppm; 4.10 A increased from 3.86 A): 1 out of 1 assignment used, quality = 0.98: H ARG 124 + H GLU 125 OK 98 99 100 99 1.7-4.2 590=81, 3.0/605=71...(6) Violated in 5 structures by 0.04 A. Peak 590 from n15no.peaks (8.25, 8.00, 120.99 ppm; 4.38 A): 1 out of 1 assignment used, quality = 1.00: H GLU 125 + H ARG 124 OK 100 100 100 100 1.7-4.2 589=99, 605/3.0=78...(6) Violated in 1 structures by 0.00 A. Peak 591 from n15no.peaks (7.82, 8.00, 120.99 ppm; 3.86 A increased from 3.63 A): 1 out of 4 assignments used, quality = 0.93: H ARG 123 + H ARG 124 OK 93 96 100 97 2.8-4.2 609=84, 4048/4.0=49...(6) H GLU 114 - H ARG 424 far 0 95 0 - 6.4-26.4 H LEU 118 - H ARG 424 far 0 89 0 - 8.9-25.5 H LEU 118 - H ARG 124 far 0 89 0 - 10.0-12.4 Violated in 5 structures by 0.05 A. Peak 592 from n15no.peaks (7.97, 7.64, 120.60 ppm; 3.20 A): 1 out of 2 assignments used, quality = 0.97: H GLY 121 + H LEU 122 OK 97 100 100 98 2.2-2.6 617=82, 1319/1326=30...(9) H VAL 104 - H LEU 122 far 0 100 0 - 5.6-8.2 Violated in 0 structures by 0.00 A. Peak 593 from n15no.peaks (7.82, 7.64, 120.60 ppm; 3.08 A): 1 out of 2 assignments used, quality = 0.91: H ARG 123 + H LEU 122 OK 91 96 100 96 2.2-2.8 603=75, 4.6/1326=27...(8) H LEU 118 - H LEU 122 far 0 89 0 - 6.0-7.1 Violated in 0 structures by 0.00 A. Peak 594 from n15no.peaks (8.39, 7.64, 120.60 ppm; 4.54 A): 1 out of 2 assignments used, quality = 1.00: H ASP 120 + H LEU 122 OK 100 100 100 100 3.7-4.2 597/592=82, 3.6/616=69...(7) H ALA 55 - H LEU 422 far 0 98 0 - 8.6-21.8 Violated in 0 structures by 0.00 A. Peak 596 from n15no.peaks (8.39, 7.97, 105.36 ppm; 3.50 A): 1 out of 2 assignments used, quality = 1.00: H ASP 120 + H GLY 121 OK 100 100 100 100 2.4-2.9 597=100, 804/4.3=40...(7) H ALA 55 - H GLY 421 far 0 98 0 - 7.1-21.3 Violated in 0 structures by 0.00 A. Peak 597 from n15no.peaks (7.97, 8.39, 120.25 ppm; 3.24 A): 1 out of 3 assignments used, quality = 0.97: H GLY 121 + H ASP 120 OK 97 100 100 97 2.4-2.9 596=79, 4.3/804=33...(7) H VAL 104 - H ASP 120 far 0 100 0 - 6.8-8.8 H ALA 115 - H ASP 120 far 0 73 0 - 7.8-8.5 Violated in 0 structures by 0.00 A. Peak 599 from n15no.peaks (7.91, 8.39, 120.25 ppm; 3.22 A): 1 out of 1 assignment used, quality = 0.98: H VAL 119 + H ASP 120 OK 98 100 100 98 2.5-2.9 532=91, 3969/807=39...(6) Violated in 0 structures by 0.00 A. Peak 600 from n15no.peaks (3.84, 8.40, 119.93 ppm; 4.18 A): 1 out of 11 assignments used, quality = 0.99: HA GLU 54 + H ALA 55 OK 99 99 100 100 2.7-3.5 3.6=100 HA GLU 54 - H ALA 355 far 2 99 3 - 4.7-15.0 HD2 PRO 97 - H ALA 55 far 2 83 3 - 4.5-10.3 HD3 PRO 58 - H ALA 355 far 2 76 3 - 4.3-14.6 HD3 PRO 98 - H ALA 55 far 0 100 0 - 5.8-14.6 QA GLY 128 - H ALA 55 far 0 100 0 - 6.3-24.1 QA GLY 128 - H ALA 355 far 0 100 0 - 6.3-29.3 HD2 PRO 97 - H ALA 355 far 0 83 0 - 6.5-16.2 HD3 PRO 98 - H ALA 355 far 0 100 0 - 6.6-19.6 HD3 PRO 58 - H ALA 55 far 0 76 0 - 7.6-8.7 HD2 PRO 126 - H ALA 355 far 0 90 0 - 8.3-27.3 Violated in 0 structures by 0.00 A. Peak 602 from n15no.peaks (4.74, 8.40, 119.93 ppm; 4.06 A): 0 out of 4 assignments used, quality = 0.00: HA PRO 97 - H ALA 55 far 0 68 0 - 6.5-13.6 HA HIS 51 - H ALA 355 far 0 92 0 - 7.7-16.9 HA PRO 97 - H ALA 355 far 0 68 0 - 7.8-17.5 HA HIS 51 - H ALA 55 far 0 92 0 - 9.1-10.6 Violated in 20 structures by 3.48 A. Peak 603 from n15no.peaks (7.65, 7.80, 119.44 ppm; 3.34 A): 1 out of 12 assignments used, quality = 0.99: H LEU 122 + H ARG 123 OK 99 100 100 99 2.2-2.8 593=96, 1326/4.6=33...(8) HE21 GLN 59 - H LEU 118 far 1 22 3 - 3.9-9.2 HE21 GLN 101 - H LEU 418 far 0 26 0 - 4.5-23.2 HE21 GLN 64 - H LEU 418 far 0 46 0 - 5.7-21.9 H LEU 122 - H LEU 118 far 0 46 0 - 6.0-7.1 HE21 GLN 59 - H ARG 123 far 0 60 0 - 6.3-12.5 HE21 GLN 101 - H LEU 118 far 0 26 0 - 7.9-13.4 HE21 GLN 64 - H ARG 423 far 0 100 0 - 8.2-24.2 HE21 GLN 101 - H ARG 423 far 0 68 0 - 8.2-21.1 HE21 GLN 59 - H ARG 423 far 0 60 0 - 9.1-21.1 HE21 GLN 101 - H ARG 123 far 0 68 0 - 9.4-13.4 HE21 GLN 59 - H LEU 418 far 0 22 0 - 9.9-20.3 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 2.9=100 Violated in 0 structures by 0.00 A. Peak 605 from n15no.peaks (4.38, 8.25, 123.25 ppm; 3.51 A increased from 3.12 A): 1 out of 1 assignment used, quality = 0.95: HA ARG 124 + H GLU 125 OK 95 97 100 98 2.1-3.6 3.6=95, 3.0/589=45, 573/4.3=37 Violated in 1 structures by 0.00 A. Peak 606 from n15no.peaks (3.80, 8.25, 123.25 ppm; 4.75 A): 1 out of 7 assignments used, quality = 0.81: HD2 PRO 126 + H GLU 125 OK 81 81 100 100 2.4-4.8 4.8=98, 4083/2.9=76...(6) HA VAL 104 - H GLU 125 far 0 100 0 - 8.2-14.4 HA GLU 54 - H GLU 125 far 0 57 0 - 8.7-15.0 HA GLU 113 - H GLU 425 far 0 100 0 - 9.0-27.2 HD3 PRO 58 - H GLU 125 far 0 93 0 - 9.0-15.2 HA GLU 54 - H GLU 425 far 0 57 0 - 9.5-22.0 HD2 PRO 97 - H GLU 125 far 0 89 0 - 9.7-16.1 Violated in 1 structures by 0.00 A. Peak 608 from n15no.peaks (4.34, 8.00, 120.99 ppm; 3.32 A): 2 out of 2 assignments used, quality = 0.95: HA ARG 123 + H ARG 124 OK 84 93 100 90 2.2-3.5 3.6=81, 2.9/591=44...(4) HA ARG 124 + H ARG 124 OK 68 68 100 100 2.3-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 609 from n15no.peaks (8.01, 7.80, 119.44 ppm; 4.02 A increased from 3.57 A): 1 out of 4 assignments used, quality = 0.99: H ARG 124 + H ARG 123 OK 99 99 100 99 2.8-4.2 591=95, 4.0/4048=53...(6) H ARG 108 - H LEU 118 far 0 43 0 - 7.2-9.1 H ARG 124 - H LEU 418 far 0 45 0 - 8.9-25.5 H ARG 124 - H LEU 118 far 0 45 0 - 10.0-12.4 Violated in 3 structures by 0.02 A. Peak 610 from n15no.peaks (4.57, 7.80, 119.44 ppm; 4.76 A increased from 4.23 A): 1 out of 5 assignments used, quality = 0.98: HA ASP 120 + H ARG 123 OK 98 99 100 99 3.4-4.8 614/593=66, 4031/3.4=64...(5) HA GLU 125 - H ARG 123 far 0 85 0 - 5.5-8.8 HA ASP 120 - H LEU 118 far 0 45 0 - 6.5-7.1 HA ASP 120 - H ARG 423 far 0 99 0 - 9.8-18.9 HA ASP 120 - H LEU 418 far 0 45 0 - 9.8-19.3 Violated in 0 structures by 0.00 A. Peak 611 from n15no.peaks (4.31, 7.80, 119.44 ppm; 2.98 A): 2 out of 11 assignments used, quality = 0.99: HA ARG 123 + H ARG 123 OK 92 92 100 100 2.3-2.9 2.9=100 HA LEU 122 + H ARG 123 OK 91 100 100 91 3.2-3.6 3.6=58, 2.9/593=44...(7) HB THR 56 - H ARG 423 far 0 81 0 - 4.5-23.6 HA GLN 107 - H LEU 118 far 0 37 0 - 7.5-8.7 HA ARG 123 - H LEU 418 far 0 38 0 - 7.8-24.0 HB2 SER 111 - H LEU 118 far 0 46 0 - 7.9-10.6 HA LEU 122 - H LEU 118 far 0 46 0 - 8.0-9.5 HA ALA 61 - H LEU 418 far 0 46 0 - 8.3-18.3 HA ARG 108 - H LEU 118 far 0 46 0 - 8.6-10.1 HB THR 56 - H LEU 418 far 0 32 0 - 8.7-22.6 HA ARG 123 - H LEU 118 far 0 38 0 - 9.2-11.2 Violated in 0 structures by 0.00 A. Peak 612 from n15no.peaks (3.33, 7.80, 119.44 ppm; 4.59 A): 1 out of 4 assignments used, quality = 0.99: QD ARG 123 + H ARG 123 OK 99 99 100 100 2.3-4.3 2.2/4048=94, 2.5/3565=79...(13) QD ARG 123 - H LEU 418 far 0 45 0 - 6.4-18.3 QD ARG 123 - H LEU 118 far 0 45 0 - 7.4-9.4 QD ARG 123 - H ARG 423 far 0 99 0 - 9.5-16.2 Violated in 0 structures by 0.00 A. Peak 613 from n15no.peaks (4.32, 7.64, 120.60 ppm; 3.12 A): 1 out of 4 assignments used, quality = 0.99: HA LEU 122 + H LEU 122 OK 99 99 100 100 2.8-2.9 2.9=100 HA ARG 123 - H LEU 122 far 0 99 0 - 4.7-5.2 HB THR 56 - H LEU 422 far 0 63 0 - 5.3-24.8 HA GLN 107 - H LEU 122 far 0 98 0 - 8.9-11.0 Violated in 0 structures by 0.00 A. Peak 614 from n15no.peaks (4.56, 7.64, 120.60 ppm; 4.41 A): 1 out of 2 assignments used, quality = 0.99: HA ASP 120 + H LEU 122 OK 99 100 100 99 3.6-4.3 3.6/592=74, 3.0/594=61...(6) HA GLU 125 - H LEU 122 far 0 68 0 - 6.2-10.8 Violated in 1 structures by 0.00 A. Peak 615 from n15no.peaks (3.96, 7.64, 120.60 ppm; 3.38 A): 1 out of 6 assignments used, quality = 0.96: QA GLY 121 + H LEU 122 OK 96 96 100 100 2.7-2.9 2.5=100 QA GLY 127 - H LEU 122 far 0 100 0 - 6.7-14.9 HA ALA 115 - H LEU 122 far 0 63 0 - 8.2-10.0 QA GLY 106 - H LEU 122 far 0 95 0 - 9.1-11.7 QA GLY 127 - H LEU 422 far 0 100 0 - 9.3-29.1 HA GLN 59 - H LEU 122 far 0 98 0 - 9.8-13.6 Violated in 0 structures by 0.00 A. Peak 616 from n15no.peaks (3.49, 7.64, 120.60 ppm; 3.73 A): 1 out of 1 assignment used, quality = 0.99: HA VAL 119 + H LEU 122 OK 99 100 100 99 3.0-3.7 4006/3995=52, 3963=49...(11) Violated in 6 structures by 0.05 A. Peak 617 from n15no.peaks (7.65, 7.97, 105.36 ppm; 3.42 A): 1 out of 4 assignments used, quality = 1.00: H LEU 122 + H GLY 121 OK 100 100 100 100 2.2-2.6 592=100, 1326/1319=35...(9) HE21 GLN 59 - H GLY 121 far 2 60 3 - 3.8-10.1 HE21 GLN 64 - H GLY 421 far 0 100 0 - 5.0-23.6 HE21 GLN 101 - H GLY 421 far 0 68 0 - 5.4-22.7 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 3.4-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 619 from n15no.peaks (4.20, 7.97, 105.36 ppm; 3.80 A): 1 out of 5 assignments used, quality = 0.88: HA LEU 118 + H GLY 121 OK 88 99 100 89 3.0-3.7 1857=65, 4.8/621=30...(6) HA GLU 60 - H GLY 421 far 0 76 0 - 5.8-21.4 HA2 GLY 57 - H GLY 121 far 0 99 0 - 6.5-11.9 HA ARG 103 - H GLY 121 far 0 87 0 - 8.5-10.8 HA2 GLY 57 - H GLY 421 far 0 99 0 - 9.8-19.9 Violated in 0 structures by 0.00 A. Peak 620 from n15no.peaks (3.96, 7.97, 105.36 ppm; 2.90 A): 1 out of 6 assignments used, quality = 0.83: QA GLY 121 + H GLY 121 OK 83 83 100 100 2.2-2.3 2.5=100 QA GLY 127 - H GLY 121 far 0 97 0 - 7.0-16.5 HA ALA 115 - H GLY 121 far 0 83 0 - 7.3-8.8 HA GLN 59 - H GLY 121 far 0 100 0 - 8.4-12.4 QA GLY 127 - H GLY 421 far 0 97 0 - 10.0-28.9 HA PRO 112 - H GLY 121 far 0 76 0 - 10.0-12.6 Violated in 0 structures by 0.00 A. Peak 621 from n15no.peaks (3.49, 7.97, 105.36 ppm; 4.54 A): 1 out of 1 assignment used, quality = 0.99: HA VAL 119 + H GLY 121 OK 99 100 100 100 3.8-4.6 3.6/597=76, 616/592=74...(9) Violated in 1 structures by 0.00 A. Peak 622 from n15no.peaks (4.55, 8.39, 120.25 ppm; 3.50 A): 1 out of 1 assignment used, quality = 0.99: HA ASP 120 + H ASP 120 OK 99 99 100 100 2.7-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 623 from n15no.peaks (3.48, 8.39, 120.25 ppm; 4.06 A): 1 out of 1 assignment used, quality = 1.00: HA VAL 119 + H ASP 120 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 624 from n15no.peaks (3.92, 8.39, 120.25 ppm; 5.06 A increased from 4.05 A): 1 out of 3 assignments used, quality = 0.98: HA ALA 116 + H ASP 120 OK 98 100 100 99 4.0-5.0 3960/4.4=71, 1759/806=70...(7) HD2 PRO 98 - H ASP 420 poor 18 78 23 - 2.1-21.8 HA ALA 115 - H ASP 120 far 0 89 0 - 6.3-7.4 Violated in 2 structures by 0.01 A. Peak 625 from n15no.peaks (4.26, 8.39, 120.25 ppm; 3.79 A increased from 3.57 A): 1 out of 6 assignments used, quality = 0.64: HA ALA 117 + H ASP 120 OK 64 87 100 74 3.2-3.8 3900/1496=44...(3) HA THR 56 - H ASP 420 far 2 99 3 - 3.9-21.1 HA ALA 55 - H ASP 420 far 0 83 0 - 6.5-21.2 HA GLU 53 - H ASP 420 far 0 68 0 - 7.1-16.4 HA THR 56 - H ASP 120 far 0 99 0 - 8.4-14.3 HA ALA 117 - H ASP 420 far 0 87 0 - 10.0-18.0 Violated in 1 structures by 0.00 A. Peak 626 from n15no.peaks (4.56, 7.90, 119.43 ppm; 5.50 A increased from 4.69 A): 1 out of 2 assignments used, quality = 1.00: HA ASP 120 + H VAL 119 OK 100 100 100 100 5.2-5.5 3.0/599=99, 1761/3979=72 HA GLU 125 - H VAL 119 far 0 68 0 - 9.8-15.1 Violated in 1 structures by 0.00 A. Peak 627 from n15no.peaks (6.92, 7.90, 119.43 ppm; 4.66 A): 0 out of 7 assignments used, quality = 0.00: HE22 GLN 59 - H VAL 119 poor 14 100 28 52 4.3-8.5 3976/3979=18...(6) HZ PHE 92 - H VAL 119 poor 14 71 20 - 4.2-6.5 HE22 GLN 107 - H VAL 119 far 11 89 13 - 5.0-7.4 H LEU 96 - H VAL 419 far 0 87 0 - 5.5-18.8 QD PHE 92 - H VAL 119 far 0 100 0 - 5.9-7.1 H LEU 96 - H VAL 119 far 0 87 0 - 6.8-10.7 HE22 GLN 59 - H VAL 419 far 0 100 0 - 9.5-18.4 Violated in 16 structures by 0.23 A. Peak 628 from n15no.peaks (6.89, 8.39, 120.25 ppm; 5.50 A increased from 5.33 A): 2 out of 5 assignments used, quality = 0.62: HZ PHE 92 + H ASP 120 OK 47 100 48 99 5.2-6.8 174/807=84, 181/806=75...(5) HE22 GLN 59 + H ASP 120 OK 28 65 60 70 2.9-8.3 868/625=27, 627/599=25...(6) HE22 GLN 64 - H ASP 420 far 14 90 15 - 3.9-22.2 HE22 GLN 107 - H ASP 120 far 0 95 0 - 7.1-9.6 HE22 GLN 59 - H ASP 420 far 0 65 0 - 9.9-17.4 Violated in 9 structures by 0.18 A. Peak 629 from n15no.peaks (6.86, 7.94, 115.44 ppm; 5.26 A): 0 out of 0 assignments used, quality = 0.00: Peak 630 from n15no.peaks (7.95, 8.51, 119.75 ppm; 3.35 A): 1 out of 5 assignments used, quality = 1.00: H ALA 115 + H ALA 116 OK 100 100 100 100 2.2-2.6 565=100, 2.9/982=55...(9) H ARG 70 - H LEU 68 far 3 65 5 - 3.9-4.6 H VAL 104 - H ALA 116 far 0 90 0 - 7.2-10.5 H GLY 121 - H ALA 116 far 0 90 0 - 7.8-8.7 H VAL 104 - H ALA 416 far 0 90 0 - 9.7-21.8 Violated in 0 structures by 0.00 A. Peak 631 from n15no.peaks (7.76, 8.51, 119.75 ppm; 3.31 A): 1 out of 9 assignments used, quality = 1.00: H ALA 117 + H ALA 116 OK 100 100 100 100 2.2-2.9 533=100, 1294/2.9=55...(11) H GLY 94 - H ALA 416 far 0 97 0 - 5.9-20.8 H ALA 61 - H ALA 416 far 0 73 0 - 7.0-15.7 H ALA 61 - H ALA 116 far 0 73 0 - 7.5-10.2 H GLY 94 - H ALA 116 far 0 97 0 - 7.8-9.6 H GLU 90 - H ALA 116 far 0 87 0 - 8.7-10.4 H GLY 94 - H LEU 368 far 0 67 0 - 9.0-21.3 H ALA 117 - H LEU 368 far 0 71 0 - 9.2-22.5 H ALA 61 - H LEU 368 far 0 46 0 - 9.9-18.5 Violated in 0 structures by 0.00 A. Peak 634 from n15no.peaks (8.93, 8.51, 119.75 ppm; 4.95 A): 1 out of 4 assignments used, quality = 1.00: H GLU 113 + H ALA 116 OK 100 100 100 100 3.8-4.8 544=81, 543/565=72...(10) H GLY 110 - H ALA 116 far 0 99 0 - 5.6-7.6 H GLU 113 - H LEU 368 far 0 71 0 - 8.8-20.7 H GLU 113 - H LEU 68 far 0 71 0 - 9.3-15.8 Violated in 0 structures by 0.00 A. Peak 635 from n15no.peaks (7.26, 6.70, 110.68 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: HE21 GLN 105 + HE22 GLN 105 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 636 from n15no.peaks (6.70, 7.26, 110.68 ppm; 2.40 A): 1 out of 3 assignments used, quality = 1.00: HE22 GLN 105 + HE21 GLN 105 OK 100 100 100 100 1.7-1.7 1.7=100 HE22 GLN 101 - HE21 GLN 105 far 7 93 8 - 2.3-7.1 HE21 GLN 91 - HE21 GLN 105 far 0 65 0 - 8.6-12.3 Violated in 0 structures by 0.00 A. Peak 637 from n15no.peaks (8.58, 7.97, 117.89 ppm; 3.13 A): 1 out of 3 assignments used, quality = 1.00: H GLN 105 + H VAL 104 OK 100 100 100 100 2.3-2.7 494=97, 1219/3.2=43...(12) H GLY 39 - H GLU 41 far 0 85 0 - 4.3-5.7 H GLU 60 - H VAL 404 far 0 100 0 - 9.5-22.3 Violated in 0 structures by 0.00 A. Peak 638 from n15no.peaks (4.22, 8.58, 109.53 ppm; 3.26 A): 1 out of 1 assignment used, quality = 0.97: HA3 GLY 39 + H GLY 39 OK 97 97 100 100 2.3-2.5 3.0=100 Violated in 0 structures by 0.00 A. Peak 639 from n15no.peaks (4.07, 8.58, 109.53 ppm; 3.32 A): 1 out of 3 assignments used, quality = 0.99: HA2 GLY 39 + H GLY 39 OK 99 99 100 100 2.3-3.0 3.0=100 HA ALA 42 - H GLY 39 far 0 97 0 - 5.7-7.6 HA ALA 43 - H GLY 39 far 0 78 0 - 8.0-9.4 Violated in 0 structures by 0.00 A. Peak 640 from n15no.peaks (3.91, 8.58, 109.53 ppm; 3.60 A): 1 out of 1 assignment used, quality = 0.71: QD PRO 38 + H GLY 39 OK 71 81 100 88 2.6-2.8 2.0/645=39, 1534=35...(8) Violated in 0 structures by 0.00 A. Peak 641 from n15no.peaks (3.70, 8.58, 109.53 ppm; 4.60 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 4.0-4.3 1559=93, 1506/3.0=82...(13) 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 2 assignments used, quality = 0.85: HB2 ASP 37 + H GLY 39 OK 85 87 100 98 2.1-2.7 1.8/643=77, 4.4/640=68...(4) HB3 TRP 72 - H GLY 39 far 0 97 0 - 8.0-9.1 Violated in 0 structures by 0.00 A. Peak 643 from n15no.peaks (2.64, 8.58, 109.53 ppm; 5.07 A): 1 out of 1 assignment used, quality = 0.98: HB3 ASP 37 + H GLY 39 OK 98 100 100 98 3.1-4.1 1.8/642=84, 1476/640=73 Violated in 0 structures by 0.00 A. Peak 644 from n15no.peaks (2.27, 8.58, 109.53 ppm; 4.56 A increased from 4.29 A): 1 out of 2 assignments used, quality = 0.99: HB2 PRO 38 + H GLY 39 OK 99 99 100 100 3.8-4.4 3.9=100 HG2 PRO 40 - H GLY 39 far 0 99 0 - 6.3-6.5 Violated in 0 structures by 0.00 A. Peak 645 from n15no.peaks (2.05, 8.58, 109.53 ppm; 3.82 A): 2 out of 3 assignments used, quality = 0.99: QG PRO 38 + H GLY 39 OK 97 99 100 98 1.8-3.1 2.0/640=77, 2529=56...(9) HB3 PRO 38 + H GLY 39 OK 62 63 100 99 2.8-3.8 3.9=90, 2.9/640=63...(7) HB2 GLU 41 - H GLY 39 far 0 100 0 - 6.7-8.3 Violated in 0 structures by 0.00 A. Peak 646 from n15no.peaks (1.45, 8.58, 109.53 ppm; 4.68 A): 1 out of 1 assignment used, quality = 0.97: QB ALA 42 + H GLY 39 OK 97 99 100 98 3.3-4.5 1504/3.0=69, 1517/3.9=57...(5) Violated in 0 structures by 0.00 A. Peak 647 from n15no.peaks (7.18, 8.43, 123.79 ppm; 4.73 A): 0 out of 3 assignments used, quality = 0.00: HD1 TRP 72 - H ARG 44 far 0 100 0 - 5.4-6.9 HZ PHE 47 - H ARG 44 far 0 100 0 - 8.4-10.0 HZ PHE 47 - H GLU 354 far 0 82 0 - 9.9-24.2 Violated in 20 structures by 1.46 A. Peak 648 from n15no.peaks (7.19, 8.63, 113.45 ppm; 4.98 A): 0 out of 2 assignments used, quality = 0.00: HD1 TRP 72 - HE ARG 44 far 7 97 8 - 4.5-7.9 HZ PHE 47 - HE ARG 44 far 0 99 0 - 8.3-11.4 Violated in 19 structures by 1.57 A. Peak 649 from n15no.peaks (4.75, 8.63, 113.45 ppm; 4.79 A): 0 out of 0 assignments used, quality = 0.00: Peak 650 from n15no.peaks (4.46, 8.63, 113.45 ppm; 5.17 A): 1 out of 3 assignments used, quality = 0.30: HA GLU 41 + HE ARG 44 OK 30 100 100 30 1.9-4.2 128/7.4=29 HA SER 79 - HE ARG 344 far 0 89 0 - 6.6-36.1 HB2 SER 79 - HE ARG 344 far 0 89 0 - 8.6-37.6 Violated in 0 structures by 0.00 A. Peak 651 from n15no.peaks (3.18, 8.63, 113.45 ppm; 4.67 A): 1 out of 5 assignments used, quality = 1.00: HD2 ARG 44 + HE ARG 44 OK 100 100 100 100 2.3-2.9 2.9=100 HD3 PRO 75 - HE ARG 344 far 2 100 3 - 4.5-30.7 HD3 ARG 70 - HE ARG 344 far 2 85 3 - 5.2-32.1 QD ARG 74 - HE ARG 44 far 0 96 0 - 7.2-12.5 QD ARG 74 - HE ARG 344 far 0 96 0 - 8.1-33.1 Violated in 0 structures by 0.00 A. Peak 652 from n15no.peaks (2.63, 8.63, 113.45 ppm; 4.42 A): 1 out of 4 assignments used, quality = 0.87: HD3 ARG 44 + HE ARG 44 OK 87 87 100 100 2.3-2.9 2.9=100 HB2 CYS 69 - HE ARG 344 far 0 71 0 - 8.1-30.8 HB2 CYS 69 - HE ARG 44 far 0 71 0 - 8.2-11.9 HB3 ASP 37 - HE ARG 44 far 0 94 0 - 9.7-14.7 Violated in 0 structures by 0.00 A. Peak 653 from n15no.peaks (2.24, 8.63, 113.45 ppm; 5.44 A): 0 out of 5 assignments used, quality = 0.00: HG2 PRO 40 - HE ARG 44 poor 15 65 23 - 4.3-8.0 HB2 MET 83 - HE ARG 344 far 0 83 0 - 7.6-32.6 HG3 GLU 67 - HE ARG 344 far 0 93 0 - 8.0-31.4 HG3 GLU 81 - HE ARG 344 far 0 83 0 - 9.0-35.9 HB2 PRO 38 - HE ARG 44 far 0 65 0 - 9.8-14.3 Violated in 16 structures by 0.89 A. Peak 654 from n15no.peaks (1.55, 8.63, 113.45 ppm; 5.13 A): 0 out of 5 assignments used, quality = 0.00: HG3 ARG 70 - HE ARG 344 far 4 71 5 - 4.9-31.6 QB ALA 63 - HE ARG 344 far 0 100 0 - 8.3-21.0 HB3 ARG 78 - HE ARG 344 far 0 71 0 - 8.7-36.3 Violated in 18 structures by 2.94 A. Peak 655 from n15no.peaks (-0.74, 8.63, 113.45 ppm; 5.34 A): 1 out of 1 assignment used, quality = 0.96: HG3 ARG 44 + HE ARG 44 OK 96 96 100 100 3.1-4.0 3.9=100 Violated in 0 structures by 0.00 A. Peak 656 from n15no.peaks (0.33, 8.63, 113.45 ppm; 5.16 A): 0 out of 2 assignments used, quality = 0.00: Violated in 20 structures by 4.56 A. Peak 657 from n15no.peaks (0.62, 8.63, 113.45 ppm; 5.17 A): 1 out of 4 assignments used, quality = 0.83: HG2 ARG 44 + HE ARG 44 OK 83 83 100 100 2.4-3.8 3.9=100 QD2 LEU 65 - HE ARG 44 far 0 68 0 - 8.7-11.7 Violated in 0 structures by 0.00 A. Peak 658 from n15no.peaks (4.42, 7.54, 118.02 ppm; 5.50 A increased from 4.94 A): 1 out of 2 assignments used, quality = 0.99: HA PHE 47 + H ARG 46 OK 99 100 100 100 4.9-5.3 3.0/397=97, 3.0/662=62...(5) HB2 SER 79 - H ARG 346 far 0 81 0 - 9.3-36.3 Violated in 0 structures by 0.00 A. Peak 659 from n15no.peaks (4.00, 7.54, 118.02 ppm; 3.20 A): 1 out of 4 assignments used, quality = 0.81: HA ARG 46 + H ARG 46 OK 81 81 100 100 2.8-2.9 2.9=100 HB3 SER 79 - H ARG 346 far 0 100 0 - 8.2-34.9 HB3 SER 111 - H ARG 346 far 0 99 0 - 8.6-30.2 HA GLN 71 - H ARG 46 far 0 76 0 - 9.1-10.6 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 HA3 GLY 94 - H ARG 46 far 0 81 0 - 9.9-14.5 Violated in 0 structures by 0.00 A. Peak 661 from n15no.peaks (3.25, 7.54, 118.02 ppm; 3.87 A): 1 out of 4 assignments used, quality = 1.00: QD ARG 46 + H ARG 46 OK 100 100 100 100 1.8-3.2 2.3/664=89, 2.1/666=78...(7) HB2 PHE 47 - H ARG 46 far 0 81 0 - 4.9-5.6 HB2 PHE 50 - H ARG 46 far 0 99 0 - 7.3-10.3 HD2 ARG 70 - H ARG 346 far 0 73 0 - 9.5-31.6 Violated in 0 structures by 0.00 A. Peak 662 from n15no.peaks (3.05, 7.54, 118.02 ppm; 4.90 A increased from 4.61 A): 2 out of 3 assignments used, quality = 0.90: HB3 PHE 47 + H ARG 46 OK 86 89 100 97 4.3-4.7 675/397=79, 3.0/658=56...(6) HB2 CYS 49 + H ARG 46 OK 25 60 60 69 4.6-6.8 ~2003=49, 2002/2.9=38 HD3 ARG 66 - H ARG 346 far 0 93 0 - 6.7-26.1 Violated in 0 structures by 0.00 A. Peak 663 from n15no.peaks (2.74, 7.54, 118.02 ppm; 5.32 A increased from 4.72 A): 1 out of 3 assignments used, quality = 1.00: HA ARG 44 + H ARG 46 OK 100 100 100 100 4.6-5.1 1847=90, 3.6/126=90...(6) HB3 TRP 72 - H ARG 46 far 0 65 0 - 6.8-8.4 QB PRO 40 - H ARG 46 far 0 100 0 - 8.0-9.0 Violated in 0 structures by 0.00 A. Peak 664 from n15no.peaks (1.92, 7.54, 118.02 ppm; 2.84 A): 1 out of 3 assignments used, quality = 0.95: QB ARG 46 + H ARG 46 OK 95 99 100 96 2.1-2.4 3.4=59, 2.1/666=44...(9) HB3 GLU 81 - H ARG 346 far 0 78 0 - 4.3-32.8 HB2 LEU 65 - H ARG 46 far 0 60 0 - 9.4-12.8 Violated in 0 structures by 0.00 A. Peak 665 from n15no.peaks (1.77, 7.54, 118.02 ppm; 3.42 A): 1 out of 6 assignments used, quality = 0.94: HB2 LEU 45 + H ARG 46 OK 94 97 100 97 2.3-3.0 1.8/667=51, 1872=50...(8) QB ARG 48 - H ARG 46 far 0 89 0 - 4.8-6.4 HB2 LEU 86 - H ARG 346 far 0 100 0 - 7.3-32.9 QB LEU 84 - H ARG 346 far 0 97 0 - 8.2-24.7 QD LYS 80 - H ARG 346 far 0 73 0 - 8.4-25.7 HG2 ARG 70 - H ARG 346 far 0 81 0 - 8.8-31.8 Violated in 0 structures by 0.00 A. Peak 666 from n15no.peaks (1.63, 7.54, 118.02 ppm; 3.51 A increased from 3.31 A): 1 out of 4 assignments used, quality = 0.84: QG ARG 46 + H ARG 46 OK 84 85 100 99 2.3-3.5 2.1/664=83, 2.1/661=59...(7) HG LEU 45 - H ARG 46 far 12 95 13 - 1.9-5.0 QB ALA 43 - H ARG 46 far 0 85 0 - 4.1-4.7 QG ARG 48 - H ARG 46 far 0 97 0 - 4.3-7.0 Violated in 1 structures by 0.00 A. Peak 667 from n15no.peaks (1.41, 7.54, 118.02 ppm; 4.16 A increased from 3.70 A): 1 out of 2 assignments used, quality = 0.87: HB3 LEU 45 + H ARG 46 OK 87 87 100 100 2.7-4.1 1.8/665=92, 4.6=72...(6) QB ALA 55 - H ARG 346 far 0 71 0 - 9.9-25.4 Violated in 0 structures by 0.00 A. Peak 668 from n15no.peaks (0.95, 7.54, 118.02 ppm; 4.30 A): 0 out of 3 assignments used, quality = 0.00: QD2 LEU 68 - H ARG 46 far 17 95 18 - 4.4-6.3 QD2 LEU 68 - H ARG 346 far 0 95 0 - 9.7-27.8 HG LEU 65 - H ARG 46 far 0 78 0 - 9.8-12.5 Violated in 20 structures by 1.48 A. Peak 669 from n15no.peaks (0.82, 7.54, 118.02 ppm; 4.36 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 45 + H ARG 46 OK 100 100 100 100 1.8-4.4 1952=94, 3.1/665=77...(7) QD1 LEU 89 - H ARG 346 far 0 100 0 - 6.1-26.2 Violated in 1 structures by 0.00 A. Peak 671 from n15no.peaks (0.76, 7.54, 118.02 ppm; 4.61 A increased from 4.34 A): 1 out of 5 assignments used, quality = 0.65: QD2 LEU 45 + H ARG 46 OK 65 65 100 100 3.3-4.6 3.1/665=83, 2.1/669=80...(7) QD2 LEU 89 - H ARG 346 far 0 85 0 - 6.5-24.3 QD1 LEU 87 - H ARG 46 far 0 89 0 - 7.0-8.8 QD1 LEU 65 - H ARG 46 far 0 100 0 - 9.6-11.0 QD1 LEU 84 - H ARG 346 far 0 89 0 - 9.6-25.5 Violated in 3 structures by 0.00 A. Peak 672 from n15no.peaks (4.00, 7.65, 118.26 ppm; 4.07 A): 1 out of 5 assignments used, quality = 0.81: HA ARG 46 + H PHE 47 OK 81 81 100 100 3.4-3.6 3.6=100 HB3 SER 79 - H PHE 347 far 0 100 0 - 8.1-32.7 HA GLN 71 - H PHE 47 far 0 76 0 - 8.5-10.4 HB3 SER 111 - H PHE 347 far 0 99 0 - 8.9-27.9 HA PHE 92 - H PHE 47 far 0 98 0 - 9.9-12.0 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 8 assignments used, quality = 0.93: HA LEU 45 + H PHE 47 OK 93 97 100 97 3.6-4.8 3.6/397=87, 1958/132=66...(4) HA3 GLY 94 - H PHE 47 far 0 93 0 - 8.2-13.4 HA ARG 66 - H PHE 47 far 0 68 0 - 8.3-10.0 HA ARG 66 - H PHE 347 far 0 68 0 - 9.4-25.5 HA LYS 80 - H PHE 347 far 0 90 0 - 9.6-28.6 HA2 GLY 94 - H PHE 47 far 0 89 0 - 9.7-15.1 HA LEU 84 - H PHE 347 far 0 97 0 - 9.8-27.2 HA LEU 84 - H PHE 47 far 0 97 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 674 from n15no.peaks (3.29, 7.65, 118.26 ppm; 3.64 A): 1 out of 2 assignments used, quality = 0.94: HB2 PHE 47 + H PHE 47 OK 94 95 100 99 2.5-3.2 4.1=72, 1.8/675=71...(9) HB2 PHE 50 - H PHE 47 far 0 65 0 - 5.3-8.3 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 4 assignments used, quality = 0.88: HB3 PHE 47 + H PHE 47 OK 88 89 100 100 2.1-2.3 4.1=76, 1.8/674=75...(11) HD3 ARG 66 - H PHE 347 far 0 93 0 - 4.4-23.5 HB2 CYS 49 - H PHE 47 far 0 60 0 - 4.4-6.6 HE2 LYS 80 - H PHE 347 far 0 60 0 - 9.6-29.4 Violated in 0 structures by 0.00 A. Peak 676 from n15no.peaks (2.76, 7.65, 118.26 ppm; 4.37 A): 1 out of 4 assignments used, quality = 0.71: HA ARG 44 + H PHE 47 OK 71 76 100 94 3.4-4.3 745/132=44, 1846=42...(7) HB3 TRP 72 - H PHE 47 far 0 99 0 - 5.7-7.4 QB PRO 40 - H PHE 47 far 0 83 0 - 7.9-8.9 HG2 GLN 64 - H PHE 347 far 0 57 0 - 10.0-23.6 Violated in 0 structures by 0.00 A. Peak 677 from n15no.peaks (1.94, 7.65, 118.26 ppm; 3.61 A): 1 out of 4 assignments used, quality = 0.88: QB ARG 46 + H PHE 47 OK 88 93 100 94 2.4-3.0 4.0=71, 3.4/397=53...(6) HB3 GLU 81 - H PHE 347 far 2 100 3 - 3.2-30.5 HB2 LEU 65 - H PHE 47 far 0 99 0 - 6.8-10.2 HB3 GLU 113 - H PHE 347 far 0 83 0 - 9.0-23.2 Violated in 0 structures by 0.00 A. Peak 678 from n15no.peaks (1.62, 7.65, 118.26 ppm; 4.37 A increased from 4.11 A): 3 out of 6 assignments used, quality = 0.98: QB ALA 43 + H PHE 47 OK 90 96 100 94 3.4-4.2 1627/677=56, 1653/397=42...(6) QG ARG 46 + H PHE 47 OK 68 68 100 100 2.5-4.6 4.1=100 QG ARG 48 + H PHE 47 OK 39 100 48 82 3.2-6.1 747/132=57, 1987/131=38...(4) HG LEU 45 - H PHE 47 far 12 99 13 - 4.3-6.9 QB ALA 95 - H PHE 47 far 0 98 0 - 8.4-11.2 HG2 LYS 80 - H PHE 347 far 0 100 0 - 9.7-28.1 Violated in 0 structures by 0.00 A. Peak 679 from n15no.peaks (1.01, 7.65, 118.26 ppm; 4.44 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 87 - H PHE 47 far 0 97 0 - 7.4-8.3 QD2 LEU 87 - H PHE 347 far 0 97 0 - 9.1-23.8 Violated in 20 structures by 3.59 A. Peak 680 from n15no.peaks (4.04, 8.11, 117.62 ppm; 3.89 A): 2 out of 4 assignments used, quality = 0.99: HA ALA 43 + H LEU 45 OK 95 100 100 96 3.7-4.0 3.6/124=54, 1576/126=50...(6) HA ALA 42 + H LEU 45 OK 76 90 100 84 3.9-4.3 1581/688=52, 1578=34...(5) HA LEU 68 - H LEU 45 far 0 73 0 - 7.1-8.7 HA2 GLY 39 - H LEU 45 far 0 85 0 - 8.5-9.1 Violated in 0 structures by 0.00 A. Peak 681 from n15no.peaks (3.76, 8.11, 117.62 ppm; 3.74 A): 1 out of 1 assignment used, quality = 1.00: HA LEU 45 + H LEU 45 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 682 from n15no.peaks (3.24, 8.11, 117.62 ppm; 5.01 A): 1 out of 3 assignments used, quality = 0.87: QD ARG 46 + H LEU 45 OK 87 90 100 97 3.5-4.9 2.3/684=83, 661/126=68...(5) HD2 ARG 70 - H LEU 345 far 0 97 0 - 7.7-31.3 HB2 PHE 50 - H LEU 45 far 0 81 0 - 9.1-11.4 Violated in 0 structures by 0.00 A. Peak 683 from n15no.peaks (2.74, 8.11, 117.62 ppm; 4.29 A): 1 out of 3 assignments used, quality = 1.00: HA ARG 44 + H LEU 45 OK 100 100 100 100 3.5-3.5 3.6=100 HB3 TRP 72 - H LEU 45 far 0 65 0 - 5.9-7.0 QB PRO 40 - H LEU 45 far 0 100 0 - 6.0-7.2 Violated in 0 structures by 0.00 A. Peak 684 from n15no.peaks (1.92, 8.11, 117.62 ppm; 4.59 A increased from 4.08 A): 1 out of 3 assignments used, quality = 0.96: QB ARG 46 + H LEU 45 OK 96 99 100 97 4.1-4.5 664/126=86, 2.3/682=64 HB3 GLU 81 - H LEU 345 far 0 78 0 - 6.2-33.9 HB2 LEU 65 - H LEU 45 far 0 60 0 - 9.7-13.7 Violated in 0 structures by 0.00 A. Peak 685 from n15no.peaks (1.77, 8.11, 117.62 ppm; 3.32 A): 1 out of 5 assignments used, quality = 0.97: HB2 LEU 45 + H LEU 45 OK 97 97 100 99 2.1-2.3 1.8/687=59, 4.0=55...(12) QB ARG 48 - H LEU 45 far 0 89 0 - 4.5-6.1 HG2 ARG 70 - H LEU 345 far 0 81 0 - 6.8-31.2 QD LYS 80 - H LEU 345 far 0 73 0 - 7.1-26.6 HB2 LEU 86 - H LEU 345 far 0 100 0 - 9.5-33.4 Violated in 0 structures by 0.00 A. Peak 686 from n15no.peaks (1.63, 8.11, 117.62 ppm; 3.23 A): 1 out of 5 assignments used, quality = 0.51: HG LEU 45 + H LEU 45 OK 51 95 55 98 2.7-4.6 2.1/688=51, 3.0/685=49...(9) QG ARG 46 - H LEU 45 far 2 85 3 - 3.8-5.8 QG ARG 48 - H LEU 45 far 0 97 0 - 4.1-7.3 QB ALA 43 - H LEU 45 far 0 85 0 - 4.2-4.5 HG2 LYS 80 - H LEU 345 far 0 99 0 - 9.2-31.2 Violated in 11 structures by 0.53 A. Peak 687 from n15no.peaks (1.42, 8.11, 117.62 ppm; 3.72 A increased from 3.50 A): 1 out of 2 assignments used, quality = 0.71: HB3 LEU 45 + H LEU 45 OK 71 71 100 100 3.1-3.6 1.8/685=84, 4.0=78...(9) QB ALA 42 - H LEU 45 far 0 63 0 - 4.8-5.0 Violated in 0 structures by 0.00 A. Peak 688 from n15no.peaks (0.83, 8.11, 117.62 ppm; 3.78 A): 1 out of 2 assignments used, quality = 0.96: QD1 LEU 45 + H LEU 45 OK 96 96 100 100 1.9-3.7 2.1/686=81, 1950=79...(10) QD1 LEU 89 - H LEU 345 far 0 90 0 - 6.7-26.9 Violated in 0 structures by 0.00 A. Peak 690 from n15no.peaks (0.76, 8.11, 117.62 ppm; 4.12 A increased from 3.88 A): 1 out of 5 assignments used, quality = 0.65: QD2 LEU 45 + H LEU 45 OK 65 65 100 100 2.0-4.1 2.1/686=90, 2.1/688=80...(8) QD1 LEU 87 - H LEU 45 far 0 89 0 - 6.1-8.5 QD2 LEU 89 - H LEU 345 far 0 85 0 - 6.8-25.1 QD1 LEU 84 - H LEU 345 far 0 89 0 - 8.9-25.3 QD1 LEU 65 - H LEU 45 far 0 100 0 - 9.7-11.4 Violated in 0 structures by 0.00 A. Peak 691 from n15no.peaks (0.37, 8.11, 117.62 ppm; 4.52 A): 0 out of 0 assignments used, quality = 0.00: Peak 692 from n15no.peaks (-0.74, 8.11, 117.62 ppm; 4.98 A): 1 out of 1 assignment used, quality = 1.00: HG3 ARG 44 + H LEU 45 OK 100 100 100 100 4.3-5.2 4.8=100 Violated in 4 structures by 0.02 A. Peak 693 from n15no.peaks (4.89, 7.86, 120.30 ppm; 5.37 A increased from 5.05 A): 1 out of 1 assignment used, quality = 0.99: HA TRP 72 + H ALA 43 OK 99 99 100 100 3.6-5.2 1632/2.9=90, ~1652=55...(9) Violated in 2 structures by 0.01 A. Peak 694 from n15no.peaks (3.24, 7.86, 120.30 ppm; 5.50 A increased from 5.39 A): 1 out of 3 assignments used, quality = 0.89: QD ARG 46 + H ALA 43 OK 89 90 100 98 4.1-5.5 ~1584=68, ~1627=64...(6) HA LEU 73 - H ALA 43 far 0 100 0 - 8.1-9.7 HD2 ARG 70 - H ALA 43 far 0 97 0 - 9.1-11.5 Violated in 0 structures by 0.00 A. Peak 695 from n15no.peaks (2.74, 7.86, 120.30 ppm; 5.18 A increased from 4.60 A): 3 out of 3 assignments used, quality = 1.00: HA ARG 44 + H ALA 43 OK 100 100 100 100 4.9-5.1 3.0/121=93, ~716=54...(6) QB PRO 40 + H ALA 43 OK 99 100 100 99 4.5-5.2 2.2/740=92, ~1631=61...(5) HB3 TRP 72 + H ALA 43 OK 65 65 100 99 4.1-5.3 3.0/693=65, ~2635=57...(7) Violated in 0 structures by 0.00 A. Peak 696 from n15no.peaks (2.42, 7.86, 120.30 ppm; 5.02 A): 0 out of 4 assignments used, quality = 0.00: HG3 GLN 71 - H ALA 43 poor 13 57 23 - 4.7-7.9 HG2 GLU 81 - H ALA 343 far 2 100 3 - 5.5-33.4 QG GLN 82 - H ALA 343 far 0 68 0 - 6.2-32.0 HG2 GLU 85 - H ALA 343 far 0 60 0 - 9.8-32.8 Violated in 20 structures by 1.96 A. Peak 697 from n15no.peaks (1.61, 7.86, 120.30 ppm; 3.08 A): 1 out of 5 assignments used, quality = 1.00: QB ALA 43 + H ALA 43 OK 100 100 100 100 2.1-2.3 2.9=100 HG LEU 45 - H ALA 43 far 0 99 0 - 6.0-7.9 QG ARG 74 - H ALA 43 far 0 78 0 - 7.0-9.2 QG ARG 48 - H ALA 43 far 0 97 0 - 7.5-10.8 Violated in 0 structures by 0.00 A. Peak 698 from n15no.peaks (1.46, 7.86, 120.30 ppm; 3.14 A): 1 out of 2 assignments used, quality = 0.72: QB ALA 42 + H ALA 43 OK 72 83 100 87 2.4-2.9 3.6=68, 700/4.6=28...(5) Violated in 0 structures by 0.00 A. Peak 699 from n15no.peaks (4.04, 7.86, 120.30 ppm; 3.24 A): 2 out of 4 assignments used, quality = 1.00: HA ALA 43 + H ALA 43 OK 100 100 100 100 2.8-2.9 3.0=100 HA ALA 42 + H ALA 43 OK 84 90 100 93 3.5-3.6 3.6=75, 2.1/698=66...(5) HA2 GLY 39 - H ALA 43 far 0 85 0 - 5.5-6.2 HA LEU 68 - H ALA 43 far 0 73 0 - 6.4-7.9 Violated in 0 structures by 0.00 A. Peak 700 from n15no.peaks (1.46, 7.88, 121.03 ppm; 2.78 A): 1 out of 1 assignment used, quality = 0.85: QB ALA 42 + H ALA 42 OK 85 95 100 90 2.0-2.0 2.9=85, 698/4.6=20...(5) Violated in 0 structures by 0.00 A. Peak 701 from n15no.peaks (1.80, 7.88, 121.03 ppm; 3.84 A increased from 3.62 A): 1 out of 3 assignments used, quality = 0.76: HB3 GLU 41 + H ALA 42 OK 76 100 100 77 3.6-3.9 4.6=57, 733/4.6=31, ~1585=20 QB ARG 48 - H ALA 42 far 0 89 0 - 8.7-10.5 HG LEU 87 - H ALA 42 far 0 98 0 - 9.5-13.1 Violated in 1 structures by 0.00 A. Peak 702 from n15no.peaks (2.75, 7.88, 121.03 ppm; 5.14 A): 1 out of 3 assignments used, quality = 0.29: QB PRO 40 + H ALA 42 OK 29 95 100 31 4.6-5.1 695/4.6=17, 1511/580=10 HB3 TRP 72 - H ALA 42 far 0 93 0 - 5.8-7.0 HA ARG 44 - H ALA 42 far 0 90 0 - 6.4-6.9 Violated in 0 structures by 0.00 A. Peak 703 from n15no.peaks (2.76, 8.43, 123.79 ppm; 3.83 A): 2 out of 5 assignments used, quality = 0.89: HA ARG 44 + H ARG 44 OK 73 73 100 100 2.7-2.8 3.0=100 HB3 TRP 72 + H ARG 44 OK 60 99 90 67 3.2-4.5 2633/3.6=46, 2643=21...(8) QB PRO 40 - H ARG 44 poor 19 81 50 46 4.0-4.9 702/579=25, 695/121=7...(6) QB TYR 52 - H GLU 54 far 2 47 5 - 4.0-6.4 QB TYR 52 - H GLU 354 far 0 47 0 - 4.6-11.7 Violated in 0 structures by 0.00 A. Peak 705 from n15no.peaks (3.19, 8.43, 123.79 ppm; 5.50 A increased from 5.27 A): 1 out of 6 assignments used, quality = 1.00: HD2 ARG 44 + H ARG 44 OK 100 100 100 100 3.5-5.6 1.8/706=91, 3.6/710=88...(7) QD ARG 74 - H ARG 44 far 0 98 0 - 7.5-9.8 HD3 ARG 70 - H ARG 344 far 0 78 0 - 7.8-31.6 HD3 ARG 70 - H GLU 354 far 0 58 0 - 8.8-29.0 HD3 ARG 70 - H ARG 44 far 0 78 0 - 9.0-12.3 HD3 PRO 75 - H ARG 344 far 0 99 0 - 9.3-30.4 Violated in 4 structures by 0.02 A. Peak 706 from n15no.peaks (2.63, 8.43, 123.79 ppm; 5.02 A increased from 4.72 A): 1 out of 3 assignments used, quality = 0.87: HD3 ARG 44 + H ARG 44 OK 87 87 100 100 4.1-5.1 3.6/710=80, 3.6/708=76...(7) HB2 CYS 69 - H ARG 44 far 0 71 0 - 7.0-9.4 HB3 PHE 50 - H GLU 354 far 0 75 0 - 7.0-20.7 Violated in 1 structures by 0.00 A. Peak 707 from n15no.peaks (-0.74, 8.43, 123.79 ppm; 4.80 A): 1 out of 1 assignment used, quality = 1.00: HG3 ARG 44 + H ARG 44 OK 100 100 100 100 2.0-4.2 4.9=93, 3.0/710=84...(11) 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 5 assignments used, quality = 1.00: HB3 ARG 44 + H ARG 44 OK 100 100 100 100 2.1-3.6 4.0=97, 1.8/710=81...(8) QD1 LEU 73 - H ARG 44 far 0 92 0 - 5.2-6.7 QD2 LEU 62 - H GLU 354 far 0 77 0 - 7.5-16.2 QD2 LEU 62 - H GLU 54 far 0 77 0 - 8.2-14.7 Violated in 0 structures by 0.00 A. Peak 709 from n15no.peaks (0.62, 8.43, 123.79 ppm; 4.78 A): 1 out of 4 assignments used, quality = 0.83: HG2 ARG 44 + H ARG 44 OK 83 83 100 100 2.0-4.7 4.9=92, 3.0/710=83...(10) QD2 LEU 65 - H GLU 354 far 0 49 0 - 5.5-16.9 QD2 LEU 65 - H ARG 44 far 0 68 0 - 7.8-9.8 Violated in 0 structures by 0.00 A. Peak 710 from n15no.peaks (1.48, 8.43, 123.79 ppm; 3.72 A): 1 out of 3 assignments used, quality = 0.84: HB2 ARG 44 + H ARG 44 OK 84 85 100 99 2.1-3.6 4.0=80, 1.8/708=67...(7) HB3 LYS 80 - H ARG 344 far 0 92 0 - 7.6-28.4 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 17 assignments used, quality = 1.00: HA GLU 54 + H GLU 54 OK 100 100 100 100 2.5-2.8 2.9=100 HD2 PRO 97 - H GLU 54 poor 16 98 38 45 2.1-7.6 40/61=17, 3423/59=11...(10) HD3 PRO 58 - H GLU 354 far 14 96 15 - 3.1-12.7 HD3 PRO 98 - H GLU 54 far 2 99 3 - 4.0-11.5 QA GLY 128 - H GLU 354 far 0 97 0 - 5.3-28.2 QA GLY 128 - H GLU 54 far 0 97 0 - 5.4-23.7 HA GLU 54 - H GLU 354 far 0 100 0 - 5.5-13.6 HD2 PRO 97 - H GLU 354 far 0 98 0 - 6.4-14.3 HD3 PRO 98 - H GLU 354 far 0 99 0 - 6.6-18.1 HD2 PRO 40 - H ARG 44 far 0 65 0 - 6.9-7.3 HD3 PRO 58 - H GLU 54 far 0 96 0 - 7.1-8.9 HA ARG 48 - H ARG 44 far 0 80 0 - 8.0-8.9 HA ARG 66 - H GLU 354 far 0 65 0 - 8.2-25.9 HD2 PRO 126 - H GLU 54 far 0 100 0 - 8.5-21.1 HA GLU 81 - H ARG 344 far 0 80 0 - 8.7-30.5 HA GLU 113 - H GLU 354 far 0 60 0 - 9.3-19.2 HD2 PRO 126 - H GLU 354 far 0 100 0 - 9.7-26.2 Violated in 0 structures by 0.00 A. Peak 712 from n15no.peaks (3.26, 8.44, 123.96 ppm; 5.50 A increased from 4.85 A): 3 out of 9 assignments used, quality = 0.91: QD ARG 46 + H ARG 44 OK 68 81 93 91 5.0-6.1 1580/3.6=45, 661/127=44...(5) HB2 PHE 47 + H ARG 44 OK 64 72 98 91 4.8-6.0 1810/3.0=69, ~1809=59...(4) HD3 PRO 97 + H GLU 54 OK 27 76 55 65 2.8-8.7 228/59=29, 241/61=26...(7) HB2 PHE 50 - H GLU 354 far 0 100 0 - 6.2-19.7 HD3 PRO 97 - H GLU 354 far 0 76 0 - 7.4-13.5 HA LEU 73 - H ARG 44 far 0 53 0 - 7.7-9.0 QD ARG 103 - H GLU 54 far 0 92 0 - 9.2-15.2 HB2 PHE 47 - H GLU 354 far 0 93 0 - 9.6-26.4 HB2 PHE 50 - H ARG 44 far 0 82 0 - 9.8-12.4 Violated in 0 structures by 0.00 A. Peak 713 from n15no.peaks (2.01, 8.44, 123.96 ppm; 3.55 A): 1 out of 14 assignments used, quality = 1.00: QB GLU 54 + H GLU 54 OK 100 100 100 100 2.1-2.8 3.3=100 HB3 PRO 97 - H GLU 54 lone 4 83 38 12 2.0-9.0 3.0/711=7, 3.0/712=4 HB3 GLU 60 - H GLU 354 far 2 97 3 - 3.9-16.0 QB GLU 54 - H GLU 354 far 0 100 0 - 4.7-11.9 HB3 PRO 97 - H GLU 354 far 0 83 0 - 5.6-15.9 HB3 GLU 60 - H GLU 54 far 0 97 0 - 5.8-11.5 HG LEU 68 - H ARG 44 far 0 51 0 - 5.8-9.0 QG PRO 75 - H ARG 344 far 0 45 0 - 6.3-25.7 HG LEU 68 - H GLU 354 far 0 71 0 - 6.7-25.8 HB2 GLU 81 - H ARG 344 far 0 82 0 - 7.0-31.8 HB3 PRO 98 - H GLU 54 far 0 68 0 - 7.8-15.3 QB GLU 76 - H ARG 344 far 0 53 0 - 8.3-30.2 QB GLN 82 - H ARG 344 far 0 69 0 - 9.3-31.1 HB3 PRO 98 - H GLU 354 far 0 68 0 - 9.8-21.5 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 = 0.79: HB2 ARG 44 + H ARG 44 OK 79 81 100 98 2.1-3.6 4.0=80, 1.8/708=44...(7) HB3 LEU 68 - H ARG 44 far 0 65 0 - 4.9-7.4 QB ALA 117 - H GLU 354 far 0 71 0 - 6.2-15.1 HB3 LYS 80 - H ARG 344 far 0 82 0 - 7.6-28.4 HB3 LEU 68 - H GLU 354 far 0 87 0 - 8.1-26.0 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 11 assignments used, quality = 0.80: QB ALA 43 + H ARG 44 OK 80 82 100 97 2.4-2.8 1655=85, 2.9/121=49...(9) QG ARG 66 - H GLU 354 far 0 90 0 - 4.2-21.2 HG LEU 45 - H ARG 44 far 0 79 0 - 4.8-7.3 QG ARG 48 - H ARG 44 far 0 76 0 - 5.6-8.9 QB ALA 95 - H GLU 354 far 0 100 0 - 6.1-12.0 QB ALA 95 - H GLU 54 far 0 100 0 - 6.8-9.5 QG ARG 74 - H ARG 44 far 0 60 0 - 7.8-9.9 HG2 LYS 80 - H ARG 344 far 0 70 0 - 8.5-29.9 QG ARG 66 - H ARG 344 far 0 69 0 - 8.7-22.1 HG2 LYS 80 - H GLU 354 far 0 92 0 - 9.0-31.9 Violated in 0 structures by 0.00 A. Peak 717 from n15no.peaks (0.36, 8.44, 123.96 ppm; 4.04 A): 0 out of 1 assignment used, quality = 0.00: Violated in 20 structures by 5.27 A. Peak 718 from n15no.peaks (4.24, 8.44, 123.96 ppm; 3.41 A): 1 out of 12 assignments used, quality = 0.97: HA GLU 53 + H GLU 54 OK 97 100 100 97 2.1-2.5 3.6=87, 96/4.5=35...(8) HA2 GLY 57 - H GLU 354 far 5 65 8 - 2.4-13.0 HA GLU 60 - H GLU 354 far 5 96 5 - 3.6-17.0 HA THR 56 - H GLU 354 far 2 87 3 - 3.9-13.6 HA GLU 53 - H GLU 354 far 0 100 0 - 4.4-13.5 HA ALA 117 - H GLU 354 far 0 99 0 - 5.1-16.4 HA2 GLY 57 - H GLU 54 far 0 65 0 - 5.5-8.1 HA THR 56 - H GLU 54 far 0 87 0 - 6.2-7.6 HA3 GLY 39 - H ARG 44 far 0 53 0 - 7.3-8.0 HA GLU 67 - H GLU 354 far 0 76 0 - 7.3-27.2 HA GLU 60 - H GLU 54 far 0 96 0 - 7.6-12.8 HA GLU 67 - H ARG 344 far 0 55 0 - 8.4-29.2 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 15 assignments used, quality = 0.82: HA GLU 54 + H GLU 54 OK 82 82 100 100 2.5-2.8 2.9=100 HD2 PRO 97 - H GLU 54 poor 10 69 40 36 2.1-7.6 40/61=11, 2188/1344=8...(9) HD3 PRO 58 - H GLU 354 far 10 63 15 - 3.1-12.7 HD3 PRO 98 - H GLU 54 far 2 82 3 - 4.0-11.5 QA GLY 128 - H GLU 354 far 0 81 0 - 5.3-28.2 QA GLY 128 - H GLU 54 far 0 81 0 - 5.4-23.7 HA GLU 54 - H GLU 354 far 0 82 0 - 5.5-13.6 HD2 PRO 97 - H GLU 354 far 0 69 0 - 6.4-14.3 HD3 PRO 98 - H GLU 354 far 0 82 0 - 6.6-18.1 HD2 PRO 40 - H ARG 44 far 0 97 0 - 6.9-7.3 HD3 PRO 58 - H GLU 54 far 0 63 0 - 7.1-8.9 HA ARG 48 - H ARG 44 far 0 100 0 - 8.0-8.9 HD2 PRO 126 - H GLU 54 far 0 75 0 - 8.5-21.1 HA GLU 81 - H ARG 344 far 0 100 0 - 8.7-30.5 HD2 PRO 126 - H GLU 354 far 0 75 0 - 9.7-26.2 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 7 assignments used, quality = 0.99: HA ALA 43 + H ARG 44 OK 95 95 100 100 3.5-3.6 3.6=100 HA ALA 42 + H ARG 44 OK 90 100 95 95 4.3-4.8 3.6/121=58, 2.9/579=53...(7) HA LEU 96 - H GLU 54 far 2 80 3 - 4.2-8.9 HA LEU 68 - H ARG 44 far 0 99 0 - 6.4-7.8 HA2 GLY 39 - H ARG 44 far 0 100 0 - 6.9-7.6 HA LEU 96 - H GLU 354 far 0 80 0 - 7.1-12.2 HA LEU 68 - H GLU 354 far 0 80 0 - 9.8-28.1 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 7 assignments used, quality = 0.68: HA GLU 53 + H GLU 54 OK 68 69 100 99 2.1-2.5 3.6=96, 96/4.5=34...(8) HA GLU 60 - H GLU 354 far 4 49 8 - 3.6-17.0 HA THR 56 - H GLU 354 far 2 81 3 - 3.9-13.6 HA GLU 53 - H GLU 354 far 0 69 0 - 4.4-13.5 HA ALA 117 - H GLU 354 far 0 79 0 - 5.1-16.4 HA THR 56 - H GLU 54 far 0 81 0 - 6.2-7.6 HA GLU 60 - H GLU 54 far 0 49 0 - 7.6-12.8 Violated in 0 structures by 0.00 A. Peak 722 from n15no.peaks (1.61, 8.43, 123.79 ppm; 3.55 A): 1 out of 11 assignments used, quality = 1.00: QB ALA 43 + H ARG 44 OK 100 100 100 100 2.4-2.8 3.6=99, 2.9/121=51...(9) QG ARG 66 - H GLU 354 far 0 69 0 - 4.2-21.2 HG LEU 45 - H ARG 44 far 0 99 0 - 4.8-7.3 QG ARG 48 - H ARG 44 far 0 97 0 - 5.6-8.9 QB ALA 95 - H GLU 354 far 0 81 0 - 6.1-12.0 QB ALA 95 - H GLU 54 far 0 81 0 - 6.8-9.5 QG ARG 74 - H ARG 44 far 0 81 0 - 7.8-9.9 HG2 LYS 80 - H ARG 344 far 0 92 0 - 8.5-29.9 QG ARG 66 - H ARG 344 far 0 90 0 - 8.7-22.1 HG2 LYS 80 - H GLU 354 far 0 70 0 - 9.0-31.9 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 8 assignments used, quality = 1.00: HA VAL 104 + H VAL 104 OK 100 100 100 100 2.7-2.9 3.0=100 HA GLU 113 - H VAL 404 far 0 100 0 - 7.0-22.9 HD2 PRO 97 - H VAL 104 far 0 90 0 - 7.2-9.6 HD2 PRO 126 - H VAL 104 far 0 83 0 - 8.6-15.6 HA3 GLY 94 - H VAL 104 far 0 93 0 - 8.9-11.6 HD3 PRO 58 - H VAL 404 far 0 95 0 - 8.9-21.9 HD3 PRO 112 - H VAL 104 far 0 100 0 - 9.6-15.9 HD3 PRO 58 - H VAL 104 far 0 95 0 - 9.9-13.2 Violated in 0 structures by 0.00 A. Peak 725 from n15no.peaks (0.55, 7.97, 117.89 ppm; 4.73 A increased from 4.45 A): 1 out of 1 assignment used, quality = 0.96: QD1 LEU 96 + H VAL 104 OK 96 96 100 100 3.9-4.8 3591/3.2=85, 3356=74...(11) Violated in 5 structures by 0.02 A. Peak 726 from n15no.peaks (0.88, 7.97, 117.89 ppm; 2.78 A): 2 out of 8 assignments used, quality = 0.95: QQG VAL 104 + H VAL 104 OK 93 97 100 96 1.7-2.8 3.2=63, 1.9/728=60...(10) QD1 LEU 122 + H VAL 104 OK 25 95 53 50 2.1-5.3 4007/3561=13...(9) QG2 ILE 100 - H VAL 104 far 15 87 18 - 3.1-3.9 QD2 LEU 122 - H VAL 104 far 0 93 0 - 3.4-6.2 QD1 ILE 100 - H VAL 104 far 0 100 0 - 5.8-6.7 QD2 LEU 86 - H GLU 41 far 0 82 0 - 8.5-11.9 QG2 VAL 77 - H GLU 41 far 0 84 0 - 9.4-11.4 QG1 VAL 88 - H VAL 404 far 0 71 0 - 9.5-18.2 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 4 assignments used, quality = 1.00: QB ALA 102 + H VAL 104 OK 99 100 100 99 4.2-4.9 242/486=84, 3558/3.6=66...(6) QB ALA 42 + H GLU 41 OK 51 85 100 60 4.0-4.3 700/4.6=59 HB3 LEU 118 + H VAL 104 OK 28 83 35 98 3.9-7.0 3593/3.2=75, 3586/3.0=49...(10) QB ALA 55 - H VAL 404 far 0 95 0 - 8.3-20.5 Violated in 0 structures by 0.00 A. Peak 728 from n15no.peaks (1.97, 7.97, 117.89 ppm; 2.88 A): 1 out of 9 assignments used, quality = 0.35: HB VAL 104 + H VAL 104 OK 35 100 40 87 2.1-3.6 1.9/726=52, 3576=42...(7) HB3 GLN 101 - H VAL 104 far 0 92 0 - 4.8-5.6 HB3 GLU 81 - H VAL 404 far 0 68 0 - 6.1-30.7 QB GLU 76 - H GLU 341 far 0 54 0 - 6.5-31.4 HB2 PRO 109 - H VAL 104 far 0 71 0 - 6.9-9.3 QG PRO 75 - H GLU 341 far 0 62 0 - 7.2-28.1 HB3 PRO 98 - H VAL 104 far 0 76 0 - 7.6-10.0 QB ARG 123 - H VAL 104 far 0 99 0 - 7.9-10.4 QB ARG 70 - H GLU 341 far 0 76 0 - 9.1-29.6 Violated in 11 structures by 0.36 A. Peak 729 from n15no.peaks (3.23, 7.96, 118.08 ppm; 4.96 A increased from 4.67 A): 1 out of 5 assignments used, quality = 0.81: QD ARG 103 + H VAL 104 OK 81 81 100 100 3.6-4.8 3561=85, 3552/3.6=77...(15) HD3 PRO 97 - H VAL 104 far 0 85 0 - 6.9-9.2 QD ARG 46 - H GLU 41 far 0 85 0 - 7.8-9.1 HA LEU 73 - H GLU 41 far 0 100 0 - 7.8-9.0 QD ARG 124 - H VAL 104 far 0 75 0 - 8.5-13.9 Violated in 0 structures by 0.00 A. Peak 730 from n15no.peaks (2.75, 7.96, 118.08 ppm; 4.12 A): 1 out of 3 assignments used, quality = 0.92: QB PRO 40 + H GLU 41 OK 92 92 100 100 3.1-3.5 3.6=100 HB3 TRP 72 - H GLU 41 far 0 96 0 - 5.8-7.0 HA ARG 44 - H GLU 41 far 0 87 0 - 6.7-7.4 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 7 assignments used, quality = 0.95: HB3 GLU 41 + H GLU 41 OK 95 96 100 100 2.1-3.6 1.8/736=91, 4.0=81...(5) HG2 ARG 103 - H VAL 104 poor 19 54 38 93 2.6-4.9 3.0/3569=50, 2.5/729=40...(11) HB ILE 100 - H VAL 104 far 0 83 0 - 4.9-6.0 HG2 ARG 123 - H VAL 104 far 0 75 0 - 7.3-11.5 HB3 ARG 124 - H VAL 104 far 0 81 0 - 7.7-13.3 QB ARG 48 - H GLU 41 far 0 71 0 - 9.2-11.2 HG LEU 87 - H GLU 41 far 0 100 0 - 9.3-12.8 Violated in 0 structures by 0.00 A. Peak 734 from n15no.peaks (2.32, 7.96, 118.08 ppm; 3.76 A increased from 3.34 A): 1 out of 5 assignments used, quality = 0.98: HG2 GLU 41 + H GLU 41 OK 98 100 100 98 1.9-3.5 1.8/735=80, 26/736=74...(4) QB GLN 107 - H VAL 104 poor 12 62 20 - 4.1-6.4 QG GLU 125 - H VAL 104 far 0 72 0 - 5.9-12.1 QG GLU 99 - H VAL 104 far 0 68 0 - 6.2-7.6 HB2 LEU 87 - H GLU 41 far 0 99 0 - 9.7-11.2 Violated in 1 structures by 0.03 A. Peak 735 from n15no.peaks (2.20, 7.96, 118.08 ppm; 3.54 A): 1 out of 5 assignments used, quality = 0.96: HG3 GLU 41 + H GLU 41 OK 96 100 100 96 1.9-3.3 1.8/734=67, 3.0/736=63...(4) HG3 GLU 113 - H VAL 404 far 0 49 0 - 6.7-24.0 HG3 PRO 58 - H VAL 104 far 0 85 0 - 7.3-11.9 HG3 GLU 81 - H VAL 404 far 0 58 0 - 8.6-32.7 HG2 PRO 98 - H VAL 104 far 0 80 0 - 8.8-10.5 Violated in 1 structures by 0.02 A. Peak 736 from n15no.peaks (2.05, 7.96, 118.08 ppm; 3.00 A): 1 out of 10 assignments used, quality = 0.86: HB2 GLU 41 + H GLU 41 OK 86 100 100 86 2.6-2.9 4.0=41, 1.8/733=39...(4) HG3 GLN 101 - H VAL 104 far 0 85 0 - 4.5-6.3 HB2 GLN 101 - H VAL 104 far 0 85 0 - 4.7-5.6 HB3 PRO 38 - H GLU 41 far 0 71 0 - 5.5-7.0 QG PRO 38 - H GLU 41 far 0 98 0 - 6.1-6.8 HB2 GLU 125 - H VAL 104 far 0 84 0 - 6.3-14.3 QB GLU 99 - H VAL 104 far 0 81 0 - 6.9-7.9 HB3 PRO 58 - H VAL 104 far 0 64 0 - 7.2-10.3 QG PRO 126 - H VAL 104 far 0 76 0 - 8.8-16.0 HB3 PRO 97 - H VAL 104 far 0 64 0 - 8.9-10.5 Violated in 13 structures by 0.29 A. Peak 737 from n15no.peaks (4.02, 7.96, 118.08 ppm; 4.61 A increased from 3.88 A): 1 out of 3 assignments used, quality = 0.72: HA ILE 100 + H VAL 104 OK 72 79 98 94 3.6-4.6 1617/1676=63...(9) HA ALA 43 - H GLU 41 far 0 68 0 - 6.9-7.5 HD2 PRO 75 - H GLU 341 far 0 78 0 - 9.4-33.9 Violated in 0 structures by 0.00 A. Peak 738 from n15no.peaks (3.58, 7.97, 117.89 ppm; 3.97 A): 1 out of 2 assignments used, quality = 0.90: HA GLN 101 + H VAL 104 OK 90 90 100 99 3.0-3.5 3526=69, 516/637=51...(11) HD3 PRO 109 - H VAL 104 far 0 78 0 - 5.7-7.8 Violated in 0 structures by 0.00 A. Peak 739 from n15no.peaks (4.18, 7.97, 117.89 ppm; 3.61 A): 1 out of 5 assignments used, quality = 1.00: HA ARG 103 + H VAL 104 OK 100 100 100 100 3.5-3.6 3.6=100 HA GLU 99 - H VAL 104 far 0 65 0 - 5.8-7.4 HA PRO 98 - H VAL 104 far 0 89 0 - 5.9-7.8 HA LEU 118 - H VAL 104 far 0 93 0 - 6.0-8.2 HA GLU 76 - H GLU 341 far 0 73 0 - 6.8-34.2 Violated in 0 structures by 0.00 A. Peak 740 from n15no.peaks (4.71, 7.86, 120.30 ppm; 4.28 A): 1 out of 1 assignment used, quality = 0.68: HA PRO 40 + H ALA 43 OK 68 89 100 77 3.3-3.8 1631/2.9=70, 2.2/695=20 Violated in 0 structures by 0.00 A. Peak 741 from n15no.peaks (3.82, 8.37, 112.28 ppm; 4.08 A): 1 out of 8 assignments used, quality = 0.87: HA ARG 48 + H ARG 48 OK 87 87 100 100 2.8-2.9 2.9=100 HD3 PRO 112 - H ARG 348 far 0 97 0 - 6.0-24.9 HA3 GLY 94 - H ARG 48 far 0 63 0 - 6.2-10.9 HA GLU 81 - H ARG 348 far 0 89 0 - 6.8-29.0 HA ARG 66 - H ARG 348 far 0 90 0 - 7.7-24.6 HA ARG 66 - H ARG 48 far 0 90 0 - 7.8-10.7 HA GLU 113 - H ARG 348 far 0 87 0 - 8.2-22.5 HA2 GLY 110 - H ARG 348 far 0 100 0 - 9.2-31.4 Violated in 0 structures by 0.00 A. Peak 742 from n15no.peaks (3.28, 8.37, 112.28 ppm; 4.29 A increased from 4.03 A): 1 out of 3 assignments used, quality = 1.00: HB2 PHE 47 + H ARG 48 OK 100 100 100 100 3.9-4.3 4.2=100 QD ARG 46 - H ARG 48 far 2 78 3 - 4.8-6.6 HB2 PHE 50 - H ARG 48 far 0 89 0 - 5.1-6.9 Violated in 2 structures by 0.00 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 2.6-3.2 4.2=100 HD3 ARG 66 - H ARG 348 far 10 99 10 - 2.8-22.6 HB3 PHE 92 - H ARG 348 far 0 99 0 - 9.2-21.8 HB3 PHE 92 - H ARG 48 far 0 99 0 - 9.6-11.7 Violated in 0 structures by 0.00 A. Peak 744 from n15no.peaks (2.85, 8.37, 112.28 ppm; 4.50 A increased from 4.23 A): 1 out of 3 assignments used, quality = 0.99: QD ARG 48 + H ARG 48 OK 99 100 100 100 1.9-4.5 2.1/747=84, 1185/2.9=74...(5) HB3 HIS 51 - H ARG 48 far 0 63 0 - 9.1-10.8 QD ARG 48 - H ARG 348 far 0 100 0 - 9.9-26.0 Violated in 1 structures by 0.00 A. Peak 745 from n15no.peaks (2.75, 8.37, 112.28 ppm; 4.99 A increased from 4.69 A): 1 out of 5 assignments used, quality = 0.79: HA ARG 44 + H ARG 48 OK 79 87 100 91 3.5-4.8 676/132=66, 1810/4.2=50 HB3 TRP 72 - H ARG 48 far 0 96 0 - 6.8-8.4 HG2 GLN 64 - H ARG 348 far 0 71 0 - 7.8-22.2 QB PRO 40 - H ARG 48 far 0 92 0 - 8.5-9.9 HG2 GLN 64 - H ARG 48 far 0 71 0 - 9.6-12.2 Violated in 0 structures by 0.00 A. Peak 746 from n15no.peaks (1.79, 8.37, 112.28 ppm; 3.62 A): 1 out of 8 assignments used, quality = 0.96: QB ARG 48 + H ARG 48 OK 96 96 100 100 2.1-2.7 3.2=100 HG3 PRO 112 - H ARG 348 far 0 65 0 - 5.2-22.9 HG LEU 87 - H ARG 48 far 0 93 0 - 6.2-9.6 HB3 GLU 41 - H ARG 48 far 0 100 0 - 9.1-10.7 HG3 PRO 112 - H ARG 48 far 0 65 0 - 9.7-17.0 HG LEU 86 - H ARG 348 far 0 97 0 - 9.7-30.2 HG LEU 86 - H ARG 48 far 0 97 0 - 9.8-14.2 HG LEU 84 - H ARG 348 far 0 73 0 - 9.9-27.6 Violated in 0 structures by 0.00 A. Peak 747 from n15no.peaks (1.62, 8.37, 112.28 ppm; 4.03 A increased from 3.58 A): 1 out of 6 assignments used, quality = 0.99: QG ARG 48 + H ARG 48 OK 99 99 100 99 1.7-4.0 4.3=80, 2.1/744=60...(10) QG ARG 46 - H ARG 48 far 2 76 3 - 4.3-6.3 HG LEU 45 - H ARG 48 far 0 98 0 - 5.1-7.3 QB ALA 43 - H ARG 48 far 0 92 0 - 5.2-6.1 QB ALA 95 - H ARG 48 far 0 96 0 - 7.1-10.0 HG2 LYS 80 - H ARG 348 far 0 100 0 - 8.8-29.0 Violated in 2 structures by 0.00 A. Peak 748 from n15no.peaks (0.73, 8.37, 112.28 ppm; 5.19 A increased from 4.88 A): 2 out of 8 assignments used, quality = 1.00: QD2 LEU 45 + H ARG 48 OK 100 100 100 100 4.1-5.2 1954=100, 764/1958=81 QD1 LEU 87 + H ARG 48 OK 23 98 45 53 4.7-7.4 304/4.2=49, 3233/4.2=7 QD2 LEU 89 - H ARG 348 far 7 99 8 - 4.0-22.1 QD1 LEU 65 - H ARG 48 far 0 76 0 - 6.4-8.2 QD1 LEU 84 - H ARG 348 far 0 98 0 - 8.4-23.1 QD1 LEU 65 - H ARG 348 far 0 76 0 - 8.5-18.0 QD1 LEU 84 - H ARG 48 far 0 98 0 - 9.1-10.8 QD1 LEU 87 - H ARG 348 far 0 98 0 - 9.9-21.8 Violated in 0 structures by 0.00 A. Peak 749 from n15no.peaks (3.26, 7.99, 115.01 ppm; 3.42 A): 1 out of 3 assignments used, quality = 0.63: HA LEU 73 + H LEU 73 OK 63 63 100 100 2.8-2.9 3.0=100 HB2 PHE 47 - H LEU 73 far 0 97 0 - 6.7-8.1 QD ARG 46 - H LEU 73 far 0 98 0 - 8.1-11.3 Violated in 0 structures by 0.00 A. Peak 750 from n15no.peaks (2.76, 7.99, 115.01 ppm; 3.75 A): 1 out of 4 assignments used, quality = 0.98: HB3 TRP 72 + H LEU 73 OK 98 100 100 98 2.8-3.6 2641=68, 1.8/2646=57...(8) QB PRO 40 - H LEU 73 far 9 63 15 - 4.2-4.6 HD3 ARG 78 - H LEU 73 far 0 99 0 - 7.7-10.4 HB2 ASP 37 - H LEU 73 far 0 63 0 - 8.4-10.4 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): 2 out of 7 assignments used, quality = 0.92: QB GLN 71 + H LEU 73 OK 88 100 100 88 4.6-5.3 3.9/315=88 HG3 MET 83 + H LEU 73 OK 30 95 33 99 5.5-7.7 2956/106=63, 3.3/8128=60...(8) HG3 PRO 40 - H LEU 73 far 0 68 0 - 7.0-7.7 HB2 LEU 68 - H LEU 73 far 0 68 0 - 7.0-8.5 QB GLU 67 - H LEU 73 far 0 92 0 - 8.5-9.2 QG GLU 90 - H LEU 373 far 0 100 0 - 9.0-25.6 QB GLU 85 - H LEU 73 far 0 93 0 - 9.4-10.7 Violated in 0 structures by 0.00 A. Peak 752 from n15no.peaks (1.25, 7.99, 115.01 ppm; 3.57 A): 2 out of 2 assignments used, quality = 1.00: HB2 LEU 73 + H LEU 73 OK 100 100 100 100 3.6-3.7 1.8/753=71, 4.0=70...(20) ?HB3 LEU 73 + H LEU 73 OK 86 92 100 93 2.3-2.8 1907=38, 1920/1928=32...(10) Violated in 0 structures by 0.00 A. Peak 753 from n15no.peaks (0.97, 7.99, 115.01 ppm; 3.64 A): 1 out of 4 assignments used, quality = 1.00: ?HB3 LEU 73 + H LEU 73 OK 100 100 100 100 2.3-2.8 1906=78, 2649/3.0=73...(14) QD2 LEU 68 - H LEU 73 far 0 100 0 - 5.2-8.3 QD2 LEU 68 - H LEU 373 far 0 100 0 - 9.9-25.6 HG LEU 65 - H LEU 73 far 0 99 0 - 9.9-12.9 Violated in 0 structures by 0.00 A. Peak 754 from n15no.peaks (0.79, 7.99, 115.01 ppm; 3.40 A): 2 out of 3 assignments used, quality = 1.00: HG LEU 73 + H LEU 73 OK 97 100 98 100 2.3-3.9 2.1/1928=60, 1936=54...(21) ?HB3 LEU 73 + H LEU 73 OK 87 98 100 89 2.3-2.8 8122/8128=41...(8) QD1 LEU 45 - H LEU 73 far 0 65 0 - 9.5-11.6 Violated in 0 structures by 0.00 A. Peak 755 from n15no.peaks (0.27, 7.99, 115.01 ppm; 3.80 A): 2 out of 3 assignments used, quality = 0.99: QD1 LEU 73 + H LEU 73 OK 98 98 100 100 1.7-2.8 1928=98, 2.1/1789=60...(20) ?HB3 LEU 73 + H LEU 73 OK 24 38 100 62 2.3-2.8 1777/1789=17...(8) HB3 ARG 44 - H LEU 73 far 0 76 0 - 7.1-9.3 Violated in 0 structures by 0.00 A. Peak 756 from n15no.peaks (4.14, 8.03, 115.23 ppm; 5.06 A increased from 4.50 A): 1 out of 4 assignments used, quality = 0.99: HA PHE 50 + H CYS 49 OK 99 100 100 99 4.4-5.1 2.9/141=94, 3.0/2026=59 HD2 PRO 112 - H CYS 349 far 12 100 13 - 3.6-25.4 HA GLN 64 - H CYS 349 far 2 89 3 - 5.5-23.5 HA GLN 64 - H CYS 49 far 0 89 0 - 8.0-11.5 Violated in 1 structures by 0.00 A. Peak 757 from n15no.peaks (4.00, 8.03, 115.23 ppm; 4.10 A): 1 out of 4 assignments used, quality = 0.67: HA ARG 46 + H CYS 49 OK 67 83 100 81 3.2-4.0 771/141=46, 2003/761=43 HB3 SER 111 - H CYS 349 far 0 99 0 - 6.0-28.3 HA PRO 112 - H CYS 349 far 0 81 0 - 7.4-23.5 HA PHE 92 - H CYS 49 far 0 99 0 - 8.0-10.0 Violated in 0 structures by 0.00 A. Peak 758 from n15no.peaks (3.86, 8.03, 115.23 ppm; 4.46 A): 1 out of 3 assignments used, quality = 0.76: HA ARG 48 + H CYS 49 OK 76 76 100 100 3.1-3.4 3.6=100 HA GLU 81 - H CYS 349 far 0 73 0 - 5.3-29.4 QA GLY 128 - H CYS 349 far 0 85 0 - 9.9-31.6 Violated in 0 structures by 0.00 A. Peak 759 from n15no.peaks (3.75, 8.03, 115.23 ppm; 4.31 A): 1 out of 5 assignments used, quality = 0.43: HA LEU 45 + H CYS 49 OK 43 98 68 65 4.4-5.5 1958/138=53, 748/4.2=17 HA2 GLY 94 - H CYS 49 far 0 100 0 - 6.4-12.2 HA LEU 62 - H CYS 349 far 0 65 0 - 7.6-20.8 HA LEU 84 - H CYS 349 far 0 98 0 - 8.1-27.2 HA LEU 62 - H CYS 49 far 0 65 0 - 8.5-12.8 Violated in 20 structures by 0.36 A. Peak 760 from n15no.peaks (3.08, 8.03, 115.23 ppm; 3.65 A): 1 out of 6 assignments used, quality = 0.98: HB2 CYS 49 + H CYS 49 OK 98 100 100 98 2.1-3.5 1.8/761=79, 4.0=75...(4) HD2 ARG 66 - H CYS 349 far 0 97 0 - 5.8-24.7 HB2 PHE 92 - H CYS 349 far 0 73 0 - 7.7-21.1 HB3 PHE 92 - H CYS 349 far 0 65 0 - 8.0-21.9 HB3 PHE 92 - H CYS 49 far 0 65 0 - 9.5-12.0 HE2 LYS 80 - H CYS 349 far 0 100 0 - 10.0-30.9 Violated in 0 structures by 0.00 A. Peak 761 from n15no.peaks (2.89, 8.03, 115.23 ppm; 3.43 A): 1 out of 2 assignments used, quality = 0.94: HB3 CYS 49 + H CYS 49 OK 94 100 100 94 2.2-3.2 1.8/760=65, 4.0=62...(4) HB3 HIS 51 - H CYS 49 far 0 95 0 - 7.0-8.3 Violated in 0 structures by 0.00 A. Peak 762 from n15no.peaks (1.81, 8.03, 115.23 ppm; 3.83 A): 1 out of 8 assignments used, quality = 0.67: QB ARG 48 + H CYS 49 OK 67 71 100 94 2.7-3.8 4.0=85, 3.2/138=61 HG3 PRO 112 - H CYS 349 far 2 93 3 - 4.3-23.3 HG LEU 87 - H CYS 349 far 0 100 0 - 8.0-26.5 HG LEU 86 - H CYS 349 far 0 100 0 - 8.0-31.0 HG LEU 84 - H CYS 349 far 0 97 0 - 8.3-28.4 HG LEU 87 - H CYS 49 far 0 100 0 - 8.6-10.5 HB3 GLU 53 - H CYS 349 far 0 89 0 - 9.5-23.6 HG3 PRO 112 - H CYS 49 far 0 93 0 - 10.0-17.6 Violated in 1 structures by 0.01 A. Peak 763 from n15no.peaks (1.62, 8.03, 115.23 ppm; 4.32 A increased from 4.06 A): 1 out of 6 assignments used, quality = 0.99: QG ARG 48 + H CYS 49 OK 99 99 100 100 2.5-4.5 4.2=100 QG ARG 46 - H CYS 49 far 4 76 5 - 4.2-5.8 HG LEU 45 - H CYS 49 far 0 98 0 - 5.3-8.2 QB ALA 95 - H CYS 49 far 0 96 0 - 6.5-9.0 QB ALA 43 - H CYS 49 far 0 92 0 - 6.7-7.4 HG2 LYS 80 - H CYS 349 far 0 100 0 - 8.5-29.5 Violated in 3 structures by 0.01 A. Peak 764 from n15no.peaks (1.97, 8.13, 115.07 ppm; 3.15 A): 0 out of 7 assignments used, quality = 0.00: HB2 PRO 109 - H LEU 93 far 0 71 0 - 5.0-8.4 HB VAL 104 - H LEU 93 far 0 100 0 - 5.1-8.9 HB3 GLN 101 - H LEU 93 far 0 92 0 - 5.6-9.4 HB3 GLU 81 - H LEU 393 far 0 68 0 - 6.4-26.2 HB2 LEU 65 - H LEU 93 far 0 85 0 - 6.6-9.5 QG PRO 75 - H LEU 393 far 0 81 0 - 8.7-23.9 HB2 LEU 65 - H LEU 393 far 0 85 0 - 8.9-17.5 Violated in 20 structures by 2.73 A. Peak 765 from n15no.peaks (1.36, 8.13, 115.07 ppm; 3.63 A): 1 out of 5 assignments used, quality = 0.99: HB3 LEU 93 + H LEU 93 OK 99 100 100 100 2.1-3.6 3282=84, 1.8/3281=63...(11) HG LEU 62 - H LEU 93 far 6 60 10 - 1.9-9.5 HG LEU 62 - H LEU 393 far 6 60 10 - 3.3-15.9 HB3 LEU 65 - H LEU 93 far 0 92 0 - 6.4-9.2 HB3 LEU 65 - H LEU 393 far 0 92 0 - 8.9-17.3 Violated in 0 structures by 0.00 A. Peak 766 from n15no.peaks (0.92, 8.13, 115.07 ppm; 4.50 A increased from 3.60 A): 2 out of 8 assignments used, quality = 0.97: QD1 LEU 93 + H LEU 93 OK 96 96 100 100 2.7-4.4 4.4=100 HB3 LEU 96 + H LEU 93 OK 24 100 25 94 3.7-9.4 3.1/768=57, ~3261=35...(10) QG1 VAL 88 - H LEU 93 far 14 90 15 - 4.0-6.8 QD1 LEU 118 - H LEU 93 far 2 98 3 - 4.7-8.0 QD2 LEU 118 - H LEU 93 far 0 99 0 - 5.3-8.9 QG1 VAL 88 - H LEU 393 far 0 90 0 - 5.7-13.9 QG2 ILE 100 - H LEU 93 far 0 76 0 - 6.2-8.6 QD2 LEU 118 - H LEU 393 far 0 99 0 - 9.8-19.9 Violated in 0 structures by 0.00 A. Peak 767 from n15no.peaks (0.78, 8.13, 115.07 ppm; 4.14 A increased from 3.49 A): 2 out of 4 assignments used, quality = 0.91: QD2 LEU 93 + H LEU 93 OK 85 85 100 100 1.8-4.1 3294=85, 3.1/765=67...(14) QD1 LEU 65 + H LEU 93 OK 43 71 63 96 3.6-5.8 8288/3.6=45, 1170/421=43...(10) QD1 LEU 65 - H LEU 393 far 0 71 0 - 7.3-12.6 QD2 LEU 93 - H LEU 393 far 0 85 0 - 9.5-17.0 Violated in 0 structures by 0.00 A. Peak 768 from n15no.peaks (0.56, 8.13, 115.07 ppm; 4.82 A increased from 4.53 A): 1 out of 2 assignments used, quality = 0.85: QD1 LEU 96 + H LEU 93 OK 85 85 100 100 3.7-4.9 3357=73, 3318/3294=66...(16) QD1 LEU 96 - H LEU 393 far 0 85 0 - 9.9-15.3 Violated in 4 structures by 0.06 A. Peak 769 from n15no.peaks (4.14, 6.89, 122.73 ppm; 3.41 A): 1 out of 4 assignments used, quality = 1.00: HA PHE 50 + H PHE 50 OK 100 100 100 100 2.7-2.9 2.9=100 HD2 PRO 112 - H PHE 350 far 7 97 8 - 2.5-23.2 HA GLN 64 - H PHE 350 far 0 73 0 - 5.7-21.2 HA GLN 64 - H PHE 50 far 0 73 0 - 7.5-10.5 Violated in 0 structures by 0.00 A. Peak 770 from n15no.peaks (3.85, 6.89, 122.73 ppm; 4.56 A): 1 out of 4 assignments used, quality = 0.84: HA ARG 48 + H PHE 50 OK 84 90 100 93 2.9-3.6 3.6/141=76, 1997=57, 3.4/777=34 HA GLU 81 - H PHE 350 far 0 89 0 - 6.5-27.4 QA GLY 128 - H PHE 350 far 0 96 0 - 9.4-29.9 HD3 PRO 98 - H PHE 50 far 0 92 0 - 9.5-17.4 Violated in 0 structures by 0.00 A. Peak 771 from n15no.peaks (4.00, 6.89, 122.73 ppm; 4.81 A): 1 out of 6 assignments used, quality = 0.31: HA ARG 46 + H PHE 50 OK 31 83 40 93 4.8-6.6 757/141=73, 2003/4.4=49 HA PRO 112 - H PHE 350 far 2 81 3 - 5.0-21.1 HB3 SER 111 - H PHE 350 far 0 99 0 - 6.1-26.0 HA PHE 92 - H PHE 50 far 0 99 0 - 6.3-8.5 HA PHE 92 - H PHE 350 far 0 99 0 - 7.9-19.5 QA GLY 121 - H PHE 350 far 0 73 0 - 9.7-21.4 Violated in 20 structures by 0.47 A. Peak 772 from n15no.peaks (3.26, 6.89, 122.73 ppm; 3.24 A): 1 out of 4 assignments used, quality = 0.96: HB2 PHE 50 + H PHE 50 OK 96 100 100 97 2.1-2.9 1.8/775=68, 2021=67...(7) HB2 PHE 47 - H PHE 50 far 0 97 0 - 5.4-7.0 QD ARG 46 - H PHE 50 far 0 98 0 - 6.5-8.4 HD3 PRO 97 - H PHE 50 far 0 65 0 - 9.6-14.1 Violated in 0 structures by 0.00 A. Peak 773 from n15no.peaks (3.08, 6.89, 122.73 ppm; 4.36 A): 1 out of 6 assignments used, quality = 1.00: HB2 CYS 49 + H PHE 50 OK 100 100 100 100 3.6-4.4 4.4=95, 1.8/774=77...(4) HB2 PHE 92 - H PHE 350 far 0 73 0 - 5.6-18.7 HD2 ARG 66 - H PHE 350 far 0 97 0 - 6.0-23.2 HB3 PHE 92 - H PHE 50 far 0 65 0 - 6.6-10.9 HB3 PHE 92 - H PHE 350 far 0 65 0 - 6.8-20.1 HB2 PHE 92 - H PHE 50 far 0 73 0 - 8.0-10.3 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 5 assignments used, quality = 0.76: HB3 CYS 49 + H PHE 50 OK 76 76 100 100 2.9-4.3 4.4=96, 1.8/773=78...(4) QD ARG 48 - H PHE 50 poor 17 85 20 - 4.3-6.6 HB3 HIS 51 - H PHE 50 far 0 93 0 - 5.1-6.5 QD ARG 48 - H PHE 350 far 0 85 0 - 8.8-23.6 HB3 HIS 51 - H PHE 350 far 0 93 0 - 9.3-24.9 Violated in 0 structures by 0.00 A. Peak 775 from n15no.peaks (2.62, 6.89, 122.73 ppm; 3.30 A): 1 out of 3 assignments used, quality = 0.96: HB3 PHE 50 + H PHE 50 OK 96 99 100 97 2.1-2.8 1.8/772=72, 2017=69...(6) HB2 CYS 69 - H PHE 350 far 0 83 0 - 9.4-26.5 HB2 CYS 69 - H PHE 50 far 0 83 0 - 10.0-12.5 Violated in 0 structures by 0.00 A. Peak 776 from n15no.peaks (1.84, 6.89, 122.73 ppm; 5.50 A increased from 4.64 A): 1 out of 8 assignments used, quality = 0.65: HG2 GLN 91 + H PHE 50 OK 65 100 88 75 2.9-5.3 8296/779=75 HG3 PRO 112 - H PHE 350 far 14 93 15 - 2.3-21.1 QB ARG 66 - H PHE 350 far 2 71 3 - 4.9-19.8 HG LEU 87 - H PHE 350 far 0 65 0 - 8.0-25.1 HG3 PRO 112 - H PHE 50 far 0 93 0 - 8.0-15.3 QB ARG 66 - H PHE 50 far 0 71 0 - 8.3-11.3 HG LEU 87 - H PHE 50 far 0 65 0 - 8.9-10.1 HG LEU 84 - H PHE 350 far 0 89 0 - 9.0-26.6 Violated in 0 structures by 0.00 A. Peak 777 from n15no.peaks (1.62, 6.89, 122.73 ppm; 5.49 A increased from 4.39 A): 2 out of 9 assignments used, quality = 0.98: QG ARG 48 + H PHE 50 OK 98 100 100 98 4.0-5.4 4.2/141=86, 3.4/770=79 QB ALA 95 + H PHE 50 OK 35 100 35 100 4.4-7.0 278/4.5=85, 2008/775=77...(6) QG ARG 66 - H PHE 350 far 12 68 18 - 4.5-18.6 QB ALA 43 - H PHE 50 far 0 99 0 - 7.5-9.3 HG LEU 45 - H PHE 50 far 0 100 0 - 7.9-10.6 QB ALA 95 - H PHE 350 far 0 100 0 - 8.3-14.7 QG ARG 66 - H PHE 50 far 0 68 0 - 8.4-11.2 HG2 LYS 80 - H PHE 350 far 0 100 0 - 8.8-27.7 QG ARG 48 - H PHE 350 far 0 100 0 - 9.3-25.7 Violated in 0 structures by 0.00 A. Peak 778 from n15no.peaks (1.05, 6.89, 122.73 ppm; 5.00 A increased from 4.71 A): 1 out of 2 assignments used, quality = 0.97: QD1 LEU 68 + H PHE 50 OK 97 100 98 100 3.3-5.3 2509=83, 279/4.5=74...(6) QD1 LEU 68 - H PHE 350 far 0 100 0 - 8.1-21.0 Violated in 2 structures by 0.04 A. Peak 779 from n15no.peaks (0.60, 6.89, 122.73 ppm; 4.81 A increased from 4.28 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 65 + H PHE 50 OK 100 100 100 100 2.3-4.8 2370/775=76, 2014/772=70...(8) QD2 LEU 65 - H PHE 350 far 0 100 0 - 7.3-18.1 HG2 ARG 44 - H PHE 50 far 0 100 0 - 8.8-12.2 Violated in 0 structures by 0.00 A. Peak 781 from n15no.peaks (3.26, 7.72, 126.92 ppm; 4.34 A): 1 out of 5 assignments used, quality = 1.00: HB2 PHE 50 + H HIS 51 OK 100 100 100 100 3.0-4.3 4.5=92, 3.0/796=86...(7) HD3 PRO 97 - H HIS 51 far 0 83 0 - 6.8-12.5 HB2 PHE 50 - H HIS 351 far 0 100 0 - 8.0-20.7 HB2 PHE 47 - H HIS 51 far 0 89 0 - 8.2-10.3 QD ARG 46 - H HIS 51 far 0 100 0 - 8.8-11.3 Violated in 0 structures by 0.00 A. Peak 782 from n15no.peaks (2.96, 7.72, 126.92 ppm; 4.12 A increased from 3.66 A): 1 out of 3 assignments used, quality = 0.99: HB2 HIS 51 + H HIS 51 OK 99 99 100 100 2.5-3.9 4.0=100 HB2 HIS 51 - H HIS 351 far 0 99 0 - 7.8-21.6 HE3 LYS 80 - H HIS 351 far 0 60 0 - 9.3-29.3 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 3 assignments used, quality = 0.91: HB3 HIS 51 + H HIS 51 OK 91 95 100 96 2.5-3.8 4.0=71, 1.8/2057=63...(7) HB3 CYS 49 - H HIS 51 far 0 100 0 - 5.6-7.7 HB3 HIS 51 - H HIS 351 far 0 95 0 - 8.9-21.8 Violated in 1 structures by 0.01 A. Peak 785 from n15no.peaks (2.62, 7.72, 126.92 ppm; 4.59 A): 1 out of 3 assignments used, quality = 0.99: HB3 PHE 50 + H HIS 51 OK 99 99 100 100 3.2-4.1 4.5=100 HB3 PHE 50 - H HIS 351 far 0 99 0 - 7.8-21.4 HB2 CYS 69 - H HIS 351 far 0 83 0 - 8.9-26.2 Violated in 0 structures by 0.00 A. Peak 786 from n15no.peaks (2.27, 7.72, 126.92 ppm; 5.50 A increased from 5.12 A): 1 out of 9 assignments used, quality = 0.72: HB2 GLN 64 + H HIS 51 OK 72 97 85 87 3.8-6.7 275/142=75, 264/76=40 HB2 LEU 89 - H HIS 351 far 2 99 3 - 5.7-23.5 QG GLU 54 - H HIS 351 far 2 98 3 - 5.9-16.5 HG3 GLU 85 - H HIS 351 far 0 93 0 - 6.8-26.0 HB2 GLN 64 - H HIS 351 far 0 97 0 - 7.0-20.3 HG2 PRO 58 - H HIS 351 far 0 96 0 - 8.2-14.5 QG GLU 54 - H HIS 51 far 0 98 0 - 8.2-11.0 HG3 GLU 67 - H HIS 51 far 0 85 0 - 8.2-12.2 HG2 PRO 97 - H HIS 51 far 0 97 0 - 9.2-14.5 Violated in 11 structures by 0.29 A. Peak 787 from n15no.peaks (1.61, 7.72, 126.92 ppm; 5.50 A increased from 5.08 A): 1 out of 8 assignments used, quality = 0.82: QB ALA 95 + H HIS 51 OK 82 100 83 100 3.8-5.6 1718/3.0=96, 278/142=86...(8) QG ARG 66 - H HIS 351 far 6 85 8 - 3.0-18.6 QB ALA 95 - H HIS 351 far 2 100 3 - 6.1-12.7 QG ARG 66 - H HIS 51 far 0 85 0 - 7.3-11.5 QG ARG 48 - H HIS 51 far 0 99 0 - 7.7-9.5 HG2 LYS 80 - H HIS 351 far 0 96 0 - 7.7-26.5 QG ARG 48 - H HIS 351 far 0 99 0 - 9.5-23.8 QB ALA 43 - H HIS 51 far 0 100 0 - 9.6-12.1 Violated in 2 structures by 0.00 A. Peak 788 from n15no.peaks (4.10, 8.30, 125.12 ppm; 3.68 A): 1 out of 8 assignments used, quality = 1.00: HA TYR 52 + H TYR 52 OK 100 100 100 100 2.8-2.9 3.0=100 HA ALA 63 - H TYR 352 far 10 100 10 - 3.5-18.9 HD2 PRO 58 - H TYR 352 far 0 100 0 - 4.3-12.7 HA TYR 52 - H TYR 352 far 0 100 0 - 5.6-13.7 HD2 PRO 58 - H TYR 52 far 0 100 0 - 6.6-10.9 HA GLN 64 - H TYR 352 far 0 73 0 - 7.1-20.2 HA GLU 85 - H TYR 352 far 0 76 0 - 7.3-24.1 HA GLN 64 - H TYR 52 far 0 73 0 - 9.0-13.3 Violated in 0 structures by 0.00 A. Peak 789 from n15no.peaks (3.82, 8.30, 125.12 ppm; 5.06 A): 1 out of 18 assignments used, quality = 0.52: HD2 PRO 97 + H TYR 52 OK 52 100 55 94 3.4-7.6 40/4.5=61, ~3382=43...(6) HD3 PRO 58 - H TYR 352 poor 20 100 20 - 2.8-14.0 HA3 GLY 94 - H TYR 52 far 5 63 8 - 5.2-9.1 HD3 PRO 98 - H TYR 52 far 0 85 0 - 5.7-11.9 HA GLU 54 - H TYR 52 far 0 92 0 - 5.8-8.7 HD3 PRO 112 - H TYR 352 far 0 97 0 - 6.4-20.7 HA GLU 54 - H TYR 352 far 0 92 0 - 7.6-13.4 HA ARG 66 - H TYR 352 far 0 90 0 - 7.7-23.9 HD3 PRO 58 - H TYR 52 far 0 100 0 - 7.7-11.8 HA GLU 113 - H TYR 352 far 0 87 0 - 7.8-17.8 HA ARG 48 - H TYR 52 far 0 87 0 - 8.1-10.2 HD2 PRO 97 - H TYR 352 far 0 100 0 - 8.5-13.8 HA GLU 81 - H TYR 352 far 0 89 0 - 8.8-26.2 QA GLY 128 - H TYR 52 far 0 78 0 - 9.3-24.4 HD3 PRO 112 - H TYR 52 far 0 97 0 - 9.4-16.7 QA GLY 128 - H TYR 352 far 0 78 0 - 9.5-26.7 HA3 GLY 94 - H TYR 352 far 0 63 0 - 9.5-18.8 HA GLU 113 - H TYR 52 far 0 87 0 - 10.0-15.3 Violated in 9 structures by 0.23 A. Peak 790 from n15no.peaks (2.95, 8.30, 125.12 ppm; 4.34 A increased from 3.86 A): 1 out of 2 assignments used, quality = 0.96: HB2 HIS 51 + H TYR 52 OK 96 96 100 100 3.2-4.4 4.0=100 HB2 HIS 51 - H TYR 352 far 0 96 0 - 7.5-19.2 Violated in 1 structures by 0.00 A. Peak 791 from n15no.peaks (2.79, 8.30, 125.12 ppm; 3.24 A): 1 out of 3 assignments used, quality = 1.00: QB TYR 52 + H TYR 52 OK 100 100 100 100 2.1-2.5 3.2=100 QB TYR 52 - H TYR 352 far 0 100 0 - 3.9-12.0 HB2 ASP 120 - H TYR 352 far 0 85 0 - 7.0-16.2 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 5 assignments used, quality = 1.00: QB ALA 95 + H TYR 52 OK 100 100 100 100 1.6-4.2 1727=100, 1718/151=78...(11) QB ALA 95 - H TYR 352 far 5 100 5 - 4.3-10.9 QG ARG 66 - H TYR 352 far 0 85 0 - 5.4-19.1 QG ARG 48 - H TYR 52 far 0 99 0 - 8.6-11.3 HG2 LYS 80 - H TYR 352 far 0 96 0 - 9.5-28.2 Violated in 0 structures by 0.00 A. Peak 793 from n15no.peaks (1.86, 8.30, 125.12 ppm; 5.22 A): 1 out of 7 assignments used, quality = 0.22: HG LEU 96 + H TYR 52 OK 22 97 25 92 3.9-8.3 ~8179=53, ~1749=52...(4) HG LEU 96 - H TYR 352 far 2 97 3 - 5.3-13.4 QB ARG 66 - H TYR 352 far 0 100 0 - 5.9-20.2 HG2 GLN 91 - H TYR 352 far 0 71 0 - 6.0-20.9 HG2 GLN 91 - H TYR 52 far 0 71 0 - 6.5-10.5 HB3 PRO 109 - H TYR 352 far 0 76 0 - 9.6-21.9 HB2 LEU 122 - H TYR 52 far 0 92 0 - 10.0-15.8 Violated in 15 structures by 0.85 A. Peak 794 from n15no.peaks (2.02, 8.30, 125.12 ppm; 5.36 A): 2 out of 10 assignments used, quality = 0.42: HB3 PRO 97 + H TYR 52 OK 27 93 33 89 4.3-9.5 3.0/789=74, ~3382=39...(4) HB3 GLU 60 + H TYR 352 OK 21 90 28 85 2.1-15.1 2044/4.6=62, 2049/4.6=60 QB GLU 54 - H TYR 352 far 2 100 3 - 5.2-13.5 HB3 GLU 60 - H TYR 52 far 2 90 3 - 5.9-12.4 QB GLU 54 - H TYR 52 far 0 100 0 - 6.4-9.2 QB GLU 99 - H TYR 52 far 0 71 0 - 8.0-13.6 HG LEU 93 - H TYR 352 far 0 73 0 - 8.3-18.9 HB3 PRO 97 - H TYR 352 far 0 93 0 - 8.6-16.7 HG LEU 93 - H TYR 52 far 0 73 0 - 8.9-13.5 HB2 GLU 113 - H TYR 352 far 0 100 0 - 9.0-20.7 Violated in 6 structures by 0.38 A. Peak 795 from n15no.peaks (2.22, 8.30, 125.12 ppm; 5.21 A): 0 out of 3 assignments used, quality = 0.00: HG3 PRO 58 - H TYR 352 far 9 76 13 - 3.0-15.1 HG3 PRO 58 - H TYR 52 far 0 76 0 - 8.0-12.2 HG3 GLU 113 - H TYR 352 far 0 99 0 - 9.0-18.5 Violated in 16 structures by 1.60 A. Peak 796 from n15no.peaks (4.14, 7.72, 126.92 ppm; 2.93 A): 1 out of 6 assignments used, quality = 0.91: HA PHE 50 + H HIS 51 OK 91 100 100 91 2.1-2.5 2029=71, 81/75=30...(7) HD2 PRO 112 - H HIS 351 far 0 97 0 - 6.0-21.3 HA GLN 64 - H HIS 51 far 0 73 0 - 6.6-9.6 HA GLN 64 - H HIS 351 far 0 73 0 - 7.6-20.7 HA PHE 50 - H HIS 351 far 0 100 0 - 9.1-22.1 HA PRO 98 - H HIS 51 far 0 89 0 - 9.2-17.5 Violated in 0 structures by 0.00 A. Peak 797 from n15no.peaks (7.29, 8.45, 126.41 ppm; 5.50 A increased from 5.13 A): 1 out of 2 assignments used, quality = 0.97: QE PHE 50 + H GLU 53 OK 97 100 98 100 3.8-5.7 2071/2073=87, 262/4.0=79...(5) QE PHE 50 - H GLU 353 far 5 100 5 - 4.0-13.1 Violated in 6 structures by 0.03 A. Peak 798 from n15no.peaks (4.23, 8.45, 126.41 ppm; 3.86 A): 1 out of 11 assignments used, quality = 1.00: HA GLU 53 + H GLU 53 OK 100 100 100 100 2.5-2.9 3.0=100 HA THR 56 - H GLU 53 far 4 78 5 - 4.4-7.9 HA2 GLY 57 - H GLU 353 far 4 76 5 - 4.4-13.3 HA GLU 53 - H GLU 353 far 2 100 3 - 2.4-13.0 HA GLU 60 - H GLU 353 far 2 99 3 - 3.5-13.8 HA THR 56 - H GLU 353 far 0 78 0 - 4.7-14.0 HA GLU 60 - H GLU 53 far 0 99 0 - 5.1-9.5 HA2 GLY 57 - H GLU 53 far 0 76 0 - 5.5-8.3 HA ALA 117 - H GLU 353 far 0 97 0 - 8.2-14.9 HA GLU 67 - H GLU 353 far 0 85 0 - 8.9-24.8 HA ALA 117 - H GLU 53 far 0 97 0 - 9.2-16.3 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 9 assignments used, quality = 1.00: HA TYR 52 + H GLU 53 OK 100 100 100 100 2.1-2.3 2073=100, 2084/2093=34...(5) HA ALA 63 - H GLU 353 far 2 100 3 - 3.0-17.9 HA TYR 52 - H GLU 353 far 0 100 0 - 4.2-12.6 HD2 PRO 58 - H GLU 53 far 0 96 0 - 5.7-8.8 HD2 PRO 58 - H GLU 353 far 0 96 0 - 5.8-14.2 HA GLN 64 - H GLU 353 far 0 89 0 - 6.0-19.6 HA GLN 64 - H GLU 53 far 0 89 0 - 8.1-12.8 HA ALA 63 - H GLU 53 far 0 100 0 - 8.4-13.4 HA GLU 85 - H GLU 353 far 0 57 0 - 8.5-23.3 Violated in 0 structures by 0.00 A. Peak 800 from n15no.peaks (2.79, 8.45, 126.41 ppm; 4.36 A): 1 out of 4 assignments used, quality = 0.99: QB TYR 52 + H GLU 53 OK 99 99 100 100 3.2-4.0 4.0=100 QB TYR 52 - H GLU 353 far 2 99 3 - 4.6-10.2 HB2 ASP 120 - H GLU 353 far 0 96 0 - 6.0-15.2 HB2 ASP 120 - H GLU 53 far 0 96 0 - 8.3-14.9 Violated in 0 structures by 0.00 A. Peak 801 from n15no.peaks (2.16, 8.45, 126.41 ppm; 4.00 A): 1 out of 5 assignments used, quality = 1.00: QG GLU 53 + H GLU 53 OK 100 100 100 100 1.6-2.9 2093=100, 96/3.0=74...(11) QG GLU 53 - H GLU 353 far 0 100 0 - 5.3-12.8 HB3 GLN 64 - H GLU 353 far 0 90 0 - 5.6-19.4 HB3 GLN 64 - H GLU 53 far 0 90 0 - 7.2-11.0 HB2 LEU 68 - H GLU 353 far 0 99 0 - 9.9-25.3 Violated in 0 structures by 0.00 A. Peak 802 from n15no.peaks (1.97, 8.45, 126.41 ppm; 4.02 A): 1 out of 9 assignments used, quality = 1.00: HB2 GLU 53 + H GLU 53 OK 100 100 100 100 3.0-4.0 3.8=100 HB2 GLU 53 - H GLU 353 far 2 100 3 - 4.2-14.5 QB ARG 123 - H GLU 353 far 2 100 3 - 4.4-18.1 HB2 LEU 65 - H GLU 353 far 2 68 3 - 4.6-20.4 HB2 LEU 65 - H GLU 53 far 0 68 0 - 7.9-13.6 QB ARG 123 - H GLU 53 far 0 100 0 - 8.9-13.2 QG PRO 75 - H GLU 353 far 0 93 0 - 9.6-26.6 HB3 PRO 98 - H GLU 53 far 0 90 0 - 9.7-16.0 HB3 GLN 101 - H GLU 53 far 0 78 0 - 10.0-13.4 Violated in 1 structures by 0.00 A. Peak 803 from n15no.peaks (1.80, 8.45, 126.41 ppm; 3.84 A): 1 out of 10 assignments used, quality = 0.97: HB3 GLU 53 + H GLU 53 OK 97 97 100 100 2.2-3.5 3.8=100 HG2 ARG 123 - H GLU 353 far 2 81 3 - 3.5-18.2 HB3 GLU 53 - H GLU 353 far 0 97 0 - 4.6-14.1 HB ILE 100 - H GLU 53 far 0 93 0 - 7.6-10.0 HB3 ARG 124 - H GLU 353 far 0 100 0 - 8.4-24.5 HG2 ARG 123 - H GLU 53 far 0 81 0 - 8.7-14.9 HG LEU 84 - H GLU 353 far 0 87 0 - 8.7-27.1 HB ILE 100 - H GLU 353 far 0 93 0 - 9.1-17.0 HG3 PRO 112 - H GLU 353 far 0 81 0 - 9.4-18.5 HG3 PRO 112 - H GLU 53 far 0 81 0 - 9.7-18.1 Violated in 0 structures by 0.00 A. Peak 804 from n15no.peaks (2.78, 8.39, 120.25 ppm; 3.10 A): 1 out of 3 assignments used, quality = 0.63: HB2 ASP 120 + H ASP 120 OK 63 68 100 93 2.1-2.5 1.8/1494=65, 1496=52...(7) QB TYR 52 - H ASP 420 far 0 99 0 - 6.1-13.2 QB TYR 52 - H ASP 120 far 0 99 0 - 8.1-10.5 Violated in 0 structures by 0.00 A. Peak 805 from n15no.peaks (2.27, 8.39, 120.25 ppm; 3.27 A): 2 out of 9 assignments used, quality = 0.66: HB VAL 119 + H ASP 120 OK 46 100 48 96 2.2-4.2 2.1/806=54, 2.1/807=49...(8) HG2 PRO 58 + H ASP 120 OK 37 96 60 65 2.0-5.4 1486/1494=28...(7) QG GLU 54 - H ASP 420 far 2 98 3 - 3.3-13.7 HG2 PRO 97 - H ASP 420 far 0 97 0 - 5.5-18.8 QG GLU 54 - H ASP 120 far 0 98 0 - 6.6-11.6 QB GLN 107 - H ASP 120 far 0 68 0 - 7.2-8.7 HB2 GLN 64 - H ASP 420 far 0 97 0 - 7.3-20.9 HG2 PRO 97 - H ASP 120 far 0 97 0 - 8.1-11.0 HG3 GLU 114 - H ASP 120 far 0 100 0 - 9.5-11.3 Violated in 12 structures by 0.18 A. Peak 806 from n15no.peaks (0.98, 8.39, 120.25 ppm; 3.71 A): 1 out of 3 assignments used, quality = 1.00: QG2 VAL 119 + H ASP 120 OK 100 100 100 100 1.4-3.4 3981=82, 2.1/807=64...(12) QG2 VAL 119 - H ASP 420 far 0 100 0 - 7.7-12.3 HG LEU 65 - H ASP 420 far 0 99 0 - 9.5-18.6 Violated in 0 structures by 0.00 A. Peak 807 from n15no.peaks (1.09, 8.39, 120.25 ppm; 3.92 A): 1 out of 2 assignments used, quality = 1.00: QG1 VAL 119 + H ASP 120 OK 100 100 100 100 1.9-4.1 3970=94, 2.1/806=75...(11) QG1 VAL 119 - H ASP 420 far 0 100 0 - 9.5-14.5 Violated in 3 structures by 0.02 A. Peak 808 from n15no.peaks (2.01, 8.40, 119.93 ppm; 3.74 A): 1 out of 9 assignments used, quality = 0.93: QB GLU 54 + H ALA 55 OK 93 100 100 93 2.6-3.6 4.0=79, 2115/3.0=43...(5) QB GLU 54 - H ALA 355 far 7 100 8 - 3.5-12.8 HB3 PRO 97 - H ALA 55 far 2 81 3 - 4.3-12.1 HB3 GLU 60 - H ALA 55 far 0 98 0 - 5.2-9.6 HB3 GLU 60 - H ALA 355 far 0 98 0 - 5.3-14.4 HB3 PRO 97 - H ALA 355 far 0 81 0 - 5.8-17.3 HG LEU 68 - H ALA 355 far 0 68 0 - 6.3-24.1 HB3 PRO 98 - H ALA 55 far 0 71 0 - 9.6-18.3 HB3 PRO 98 - H ALA 355 far 0 71 0 - 10.0-23.1 Violated in 1 structures by 0.01 A. Peak 809 from n15no.peaks (2.28, 8.40, 119.93 ppm; 4.33 A increased from 3.65 A): 1 out of 12 assignments used, quality = 0.92: QG GLU 54 + H ALA 55 OK 92 92 100 100 2.2-4.4 4.3=100 QG GLU 54 - H ALA 355 far 9 92 10 - 3.6-11.5 HB2 GLN 64 - H ALA 355 far 2 100 3 - 3.2-18.9 HG2 PRO 58 - H ALA 355 far 2 87 3 - 4.7-15.0 HG2 PRO 97 - H ALA 55 far 0 100 0 - 5.8-12.1 HB VAL 119 - H ALA 355 far 0 98 0 - 6.5-18.0 HG2 PRO 97 - H ALA 355 far 0 100 0 - 6.5-18.1 QG GLU 125 - H ALA 55 far 0 71 0 - 7.5-18.8 QG GLU 125 - H ALA 355 far 0 71 0 - 8.4-24.5 HG3 GLU 67 - H ALA 355 far 0 71 0 - 8.4-24.4 HG2 PRO 58 - H ALA 55 far 0 87 0 - 9.0-10.5 HB VAL 119 - H ALA 55 far 0 98 0 - 9.1-12.4 Violated in 1 structures by 0.00 A. Peak 810 from n15no.peaks (1.81, 8.40, 119.93 ppm; 4.62 A): 1 out of 8 assignments used, quality = 0.71: HB3 GLU 53 + H ALA 55 OK 71 73 100 97 2.2-4.7 ~1709=52, ~1710=47...(7) HG2 ARG 123 - H ALA 355 far 5 99 5 - 4.5-19.1 HB3 GLU 53 - H ALA 355 far 0 73 0 - 5.9-14.2 HG2 ARG 123 - H ALA 55 far 0 99 0 - 7.4-13.6 HB ILE 100 - H ALA 355 far 0 100 0 - 7.5-18.1 HB ILE 100 - H ALA 55 far 0 100 0 - 7.9-12.2 HB3 ARG 124 - H ALA 355 far 0 90 0 - 9.0-25.5 HG2 GLN 91 - H ALA 355 far 0 76 0 - 9.1-20.7 Violated in 1 structures by 0.00 A. Peak 811 from n15no.peaks (1.43, 8.40, 119.93 ppm; 3.08 A): 1 out of 2 assignments used, quality = 1.00: QB ALA 55 + H ALA 55 OK 100 100 100 100 2.0-2.4 2.9=100 QB ALA 55 - H ALA 355 far 0 100 0 - 5.2-12.9 Violated in 0 structures by 0.00 A. Peak 812 from n15no.peaks (1.30, 8.40, 119.93 ppm; 5.32 A increased from 4.48 A): 1 out of 3 assignments used, quality = 0.82: QG2 THR 56 + H ALA 55 OK 82 83 100 99 3.5-4.5 4.0/153=78, ~8150=61...(6) QG2 THR 56 - H ALA 355 far 4 83 5 - 3.9-10.4 HG3 GLN 91 - H ALA 355 far 0 73 0 - 8.4-22.1 Violated in 0 structures by 0.00 A. Peak 813 from n15no.peaks (3.84, 7.72, 110.06 ppm; 4.89 A): 1 out of 11 assignments used, quality = 1.00: HA GLU 54 + H THR 56 OK 100 100 100 100 3.5-4.3 2186=96, 3.6/153=75...(8) HA GLU 54 - H THR 356 far 15 100 15 - 4.2-13.7 HD3 PRO 58 - H THR 356 far 8 81 10 - 2.8-16.2 HD2 PRO 97 - H THR 56 far 4 87 5 - 4.4-11.3 HD2 PRO 97 - H THR 356 far 0 87 0 - 5.7-15.5 HD3 PRO 98 - H THR 356 far 0 100 0 - 6.5-20.1 HD3 PRO 58 - H THR 56 far 0 81 0 - 6.5-6.9 HD3 PRO 98 - H THR 56 far 0 100 0 - 7.7-15.9 QA GLY 128 - H THR 356 far 0 100 0 - 7.9-28.5 QA GLY 128 - H THR 56 far 0 100 0 - 8.1-24.4 HD2 PRO 126 - H THR 356 far 0 93 0 - 8.4-28.4 Violated in 0 structures by 0.00 A. Peak 814 from n15no.peaks (2.16, 7.72, 110.06 ppm; 4.69 A increased from 4.17 A): 1 out of 4 assignments used, quality = 0.97: QG GLU 53 + H THR 56 OK 97 100 98 100 2.9-4.8 2077/817=75, 2091=69...(10) HB3 GLN 64 - H THR 356 far 5 90 5 - 2.0-20.0 QG GLU 53 - H THR 356 far 0 100 0 - 5.8-14.4 HB2 LEU 68 - H THR 356 far 0 99 0 - 8.2-25.6 Violated in 1 structures by 0.01 A. Peak 815 from n15no.peaks (1.99, 7.72, 110.06 ppm; 4.86 A increased from 4.32 A): 2 out of 11 assignments used, quality = 0.96: HB2 GLU 53 + H THR 56 OK 94 95 100 100 2.1-5.0 2096=94, 1.8/816=80...(8) HB3 GLU 60 + H THR 56 OK 36 87 43 96 2.6-7.7 2233/818=62, 2109/3.0=55...(7) QB ARG 123 - H THR 356 far 12 95 13 - 4.6-19.5 HB3 GLU 60 - H THR 356 far 2 87 3 - 5.0-14.0 HB2 GLU 53 - H THR 356 far 0 95 0 - 6.1-15.3 QB ARG 123 - H THR 56 far 0 95 0 - 7.5-11.7 QG PRO 75 - H THR 356 far 0 100 0 - 9.0-26.7 HB3 PRO 126 - H THR 356 far 0 100 0 - 9.2-29.9 QB ARG 70 - H THR 356 far 0 99 0 - 9.5-25.3 HB VAL 104 - H THR 356 far 0 81 0 - 9.6-22.4 HB3 PRO 126 - H THR 56 far 0 100 0 - 9.8-23.7 Violated in 1 structures by 0.00 A. Peak 816 from n15no.peaks (1.79, 7.72, 110.06 ppm; 4.83 A): 1 out of 5 assignments used, quality = 0.97: HB3 GLU 53 + H THR 56 OK 97 100 98 100 2.3-5.3 2094=83, 1.8/2096=79...(7) HB3 GLU 53 - H THR 356 far 2 100 3 - 4.9-15.3 HB ILE 100 - H THR 356 far 0 65 0 - 6.3-18.6 HB ILE 100 - H THR 56 far 0 65 0 - 7.9-12.9 HB3 ARG 124 - H THR 356 far 0 97 0 - 9.3-25.5 Violated in 1 structures by 0.05 A. Peak 817 from n15no.peaks (1.44, 7.72, 110.06 ppm; 3.53 A): 1 out of 2 assignments used, quality = 0.99: QB ALA 55 + H THR 56 OK 99 99 100 100 1.9-3.0 1707=99, 2.9/153=49...(9) QB ALA 55 - H THR 356 far 0 99 0 - 5.6-13.1 Violated in 0 structures by 0.00 A. Peak 818 from n15no.peaks (1.29, 7.72, 110.06 ppm; 3.77 A): 1 out of 4 assignments used, quality = 0.99: QG2 THR 56 + H THR 56 OK 99 99 100 100 1.6-2.9 4.0=84, 704/3.0=67...(13) QG2 THR 56 - H THR 356 far 0 99 0 - 4.5-12.1 HG3 GLN 91 - H THR 356 far 0 97 0 - 9.8-20.0 HB3 LEU 62 - H THR 356 far 0 71 0 - 9.8-16.8 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): 3 out of 6 assignments used, quality = 0.94: HB THR 56 + H GLY 57 OK 78 97 83 97 3.0-4.3 2.1/827=60, 110/3.6=56...(10) HA THR 56 + H GLY 57 OK 65 65 100 100 3.2-3.5 3.6=100 HA ALA 55 + H GLY 57 OK 22 100 28 80 3.9-5.1 2.1/826=46, 2124=34...(5) HA ALA 55 - H GLY 357 far 2 100 3 - 3.0-15.3 HA THR 56 - H GLY 357 far 0 65 0 - 4.8-15.0 HB THR 56 - H GLY 357 far 0 97 0 - 5.8-16.6 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 9 assignments used, quality = 0.97: HA2 GLY 57 + H GLY 57 OK 97 97 100 100 2.4-2.9 3.0=100 HA2 GLY 57 - H GLY 357 far 5 97 5 - 1.2-14.5 HA GLU 53 - H GLY 357 far 2 93 3 - 3.5-13.0 HA GLU 60 - H GLY 357 far 0 100 0 - 4.2-12.9 HA GLU 53 - H GLY 57 far 0 93 0 - 4.6-6.2 HA GLU 60 - H GLY 57 far 0 100 0 - 5.5-8.3 HA ALA 117 - H GLY 357 far 0 78 0 - 6.0-18.3 HA ALA 117 - H GLY 57 far 0 78 0 - 8.5-13.4 HA GLU 67 - H GLY 357 far 0 99 0 - 8.8-23.3 Violated in 0 structures by 0.00 A. Peak 821 from n15no.peaks (3.83, 7.62, 108.98 ppm; 3.90 A): 1 out of 12 assignments used, quality = 0.96: HA GLU 54 + H GLY 57 OK 96 100 100 96 2.8-3.9 2185=49, 4.5/826=34...(11) HD2 PRO 97 - H GLY 357 far 10 97 10 - 3.7-14.2 HD3 PRO 58 - H GLY 357 far 9 93 10 - 2.3-14.8 HA GLU 54 - H GLY 357 far 2 100 3 - 3.5-11.9 HD3 PRO 58 - H GLY 57 far 0 93 0 - 4.6-4.8 HD2 PRO 97 - H GLY 57 far 0 97 0 - 4.8-10.5 HD3 PRO 98 - H GLY 357 far 0 99 0 - 5.3-18.8 QA GLY 128 - H GLY 57 far 0 98 0 - 7.9-23.1 HD3 PRO 98 - H GLY 57 far 0 99 0 - 8.4-15.4 QA GLY 128 - H GLY 357 far 0 98 0 - 8.7-26.9 HA ARG 66 - H GLY 357 far 0 60 0 - 9.7-21.9 HD2 PRO 126 - H GLY 357 far 0 99 0 - 9.8-27.5 Violated in 1 structures by 0.00 A. Peak 822 from n15no.peaks (2.00, 7.62, 108.98 ppm; 5.11 A increased from 4.31 A): 3 out of 11 assignments used, quality = 0.96: QB GLU 54 + H GLY 57 OK 84 87 98 100 4.0-5.7 2.5/821=92, 2.1/825=68...(6) HB3 GLU 60 + H GLY 57 OK 62 100 63 100 3.6-7.1 2233/827=75, 3.0/824=61...(7) HB2 GLU 53 + H GLY 57 OK 28 68 45 91 2.9-6.1 2096/4.6=37, 2.5/823=35...(7) QB GLU 54 - H GLY 357 far 15 87 18 - 4.1-11.4 HB3 GLU 60 - H GLY 357 far 5 100 5 - 3.3-13.9 HB2 GLU 53 - H GLY 357 far 3 68 5 - 5.6-15.3 QB ARG 123 - H GLY 357 far 0 68 0 - 5.9-17.8 QB ARG 123 - H GLY 57 far 0 68 0 - 6.1-10.1 HB3 PRO 98 - H GLY 357 far 0 97 0 - 9.0-22.6 HB3 PRO 126 - H GLY 57 far 0 87 0 - 9.3-22.5 HB2 ARG 103 - H GLY 357 far 0 100 0 - 10.0-22.6 Violated in 0 structures by 0.00 A. Peak 823 from n15no.peaks (2.14, 7.62, 108.98 ppm; 4.91 A increased from 4.13 A): 2 out of 6 assignments used, quality = 0.94: HB2 GLU 60 + H GLY 57 OK 80 87 95 97 2.8-5.6 2236/827=61, 3.0/824=56...(6) QG GLU 53 + H GLY 57 OK 68 98 70 99 3.4-6.0 2078/827=68, 1710/826=65...(10) HB3 GLN 64 - H GLY 357 far 5 100 5 - 4.3-20.3 HB2 GLU 60 - H GLY 357 far 4 87 5 - 4.4-13.8 QG GLU 53 - H GLY 357 far 0 98 0 - 5.8-14.1 QB GLU 67 - H GLY 357 far 0 78 0 - 5.8-19.4 Violated in 0 structures by 0.00 A. Peak 824 from n15no.peaks (2.36, 7.62, 108.98 ppm; 5.50 A increased from 4.75 A): 1 out of 6 assignments used, quality = 0.99: HG3 GLU 60 + H GLY 57 OK 99 99 100 100 3.3-5.6 2229/827=82, 2105/4.4=67...(6) QG GLU 99 - H GLY 357 far 8 76 10 - 5.3-18.8 HG3 GLU 60 - H GLY 357 far 5 99 5 - 3.6-16.0 HG2 GLU 67 - H GLY 357 far 0 95 0 - 7.0-22.5 QG GLU 99 - H GLY 57 far 0 76 0 - 7.1-12.3 HG2 GLN 101 - H GLY 357 far 0 95 0 - 9.4-18.5 Violated in 5 structures by 0.04 A. Peak 825 from n15no.peaks (2.29, 7.62, 108.98 ppm; 5.50 A increased from 4.76 A): 1 out of 12 assignments used, quality = 0.75: QG GLU 54 + H GLY 57 OK 75 78 98 98 4.8-5.6 3.4/821=88, 2190/400=46...(4) HG2 PRO 97 - H GLY 357 far 12 100 13 - 4.6-16.7 HG2 PRO 58 - H GLY 357 far 7 71 10 - 4.1-15.3 HB VAL 119 - H GLY 357 far 5 90 5 - 5.8-18.8 HB2 GLN 64 - H GLY 357 far 2 100 3 - 4.4-19.3 QG GLU 54 - H GLY 357 lone 1 78 40 4 3.7-11.5 2190/400=4 HG2 PRO 58 - H GLY 57 far 0 71 0 - 6.4-7.0 HG2 PRO 97 - H GLY 57 far 0 100 0 - 6.9-12.2 HB VAL 119 - H GLY 57 far 0 90 0 - 7.1-10.3 QG GLU 125 - H GLY 357 far 0 87 0 - 8.5-22.6 HB2 GLN 64 - H GLY 57 far 0 100 0 - 9.6-12.0 QG GLU 125 - H GLY 57 far 0 87 0 - 9.7-18.0 Violated in 1 structures by 0.01 A. Peak 826 from n15no.peaks (1.44, 7.62, 108.98 ppm; 4.56 A increased from 3.84 A): 1 out of 2 assignments used, quality = 0.99: QB ALA 55 + H GLY 57 OK 99 99 100 100 4.1-4.7 8151=90, 2106/3.6=62...(8) QB ALA 55 - H GLY 357 far 2 99 3 - 4.5-13.6 Violated in 3 structures by 0.02 A. Peak 827 from n15no.peaks (1.29, 7.62, 108.98 ppm; 3.91 A): 1 out of 4 assignments used, quality = 0.99: QG2 THR 56 + H GLY 57 OK 99 99 100 100 1.3-3.0 4.3=77, 704/3.6=61...(14) QG2 THR 56 - H GLY 357 far 2 99 3 - 3.9-12.9 HB3 LEU 62 - H GLY 357 far 0 71 0 - 7.8-15.4 HB3 LEU 62 - H GLY 57 far 0 71 0 - 9.7-12.7 Violated in 0 structures by 0.00 A. Peak 828 from n15no.peaks (2.48, 6.91, 111.94 ppm; 3.75 A increased from 3.53 A): 1 out of 7 assignments used, quality = 0.85: HG2 GLN 59 + HE22 GLN 59 OK 85 85 100 100 2.1-4.1 3.5=100 HG3 GLN 64 - HE22 GLN 359 far 2 100 3 - 4.2-15.7 HG2 GLN 59 - HE22 GLN 359 far 2 85 3 - 3.9-13.2 HG2 GLU 113 - HE22 GLN 59 far 0 87 0 - 5.5-9.6 HG3 GLN 64 - HE22 GLN 59 far 0 100 0 - 7.5-13.3 QB GLU 90 - HE22 GLN 359 far 0 96 0 - 8.0-19.3 HG2 GLU 113 - HE22 GLN 359 far 0 87 0 - 8.4-15.3 Violated in 5 structures by 0.04 A. Peak 829 from n15no.peaks (2.48, 7.62, 111.94 ppm; 4.24 A increased from 3.39 A): 1 out of 7 assignments used, quality = 0.85: HG2 GLN 59 + HE21 GLN 59 OK 85 85 100 100 2.1-4.1 3.5=100 HG3 GLN 64 - HE21 GLN 359 far 5 100 5 - 2.9-16.3 HG2 GLN 59 - HE21 GLN 359 far 0 85 0 - 5.0-12.5 HG2 GLU 113 - HE21 GLN 59 far 0 87 0 - 6.8-10.4 QB GLU 90 - HE21 GLN 359 far 0 96 0 - 8.3-20.1 HG3 GLN 64 - HE21 GLN 59 far 0 100 0 - 8.8-13.9 HG2 GLU 113 - HE21 GLN 359 far 0 87 0 - 9.6-16.9 Violated in 0 structures by 0.00 A. Peak 830 from n15no.peaks (4.23, 8.58, 122.04 ppm; 3.22 A): 1 out of 10 assignments used, quality = 0.99: HA GLU 60 + H GLU 60 OK 99 99 100 100 2.5-2.8 3.0=100 HA2 GLY 57 - H GLU 60 far 11 76 15 - 3.2-5.6 HA2 GLY 57 - H GLU 360 far 4 76 5 - 1.6-13.5 HA GLU 60 - H GLU 360 far 0 99 0 - 4.0-12.6 HA GLU 53 - H GLU 360 far 0 100 0 - 4.7-14.3 HA THR 56 - H GLU 60 far 0 78 0 - 5.0-7.1 HA ALA 117 - H GLU 60 far 0 97 0 - 5.2-11.6 HA ALA 117 - H GLU 360 far 0 97 0 - 5.6-17.3 HA THR 56 - H GLU 360 far 0 78 0 - 6.1-14.0 HA GLU 53 - H GLU 60 far 0 100 0 - 6.7-10.6 Violated in 0 structures by 0.00 A. Peak 831 from n15no.peaks (4.22, 8.49, 118.12 ppm; 4.35 A increased from 4.09 A): 2 out of 10 assignments used, quality = 0.88: HA2 GLY 57 + H GLN 59 OK 84 89 100 95 3.1-4.5 1.8/170=58, 2147/832=54...(5) HA ALA 117 + H GLN 59 OK 22 90 30 82 3.2-8.7 1624/840=49, ~1292=30...(6) HA GLU 60 - H GLN 359 far 10 100 10 - 2.4-13.1 HA2 GLY 57 - H GLN 359 far 9 89 10 - 1.4-12.4 HA THR 56 - H GLN 359 far 3 63 5 - 3.7-15.8 HA GLU 60 - H GLN 59 far 2 100 3 - 4.2-5.8 HA GLU 53 - H GLN 359 far 2 99 3 - 4.2-14.0 HA THR 56 - H GLN 59 far 0 63 0 - 6.1-8.8 HA GLU 53 - H GLN 59 far 0 99 0 - 7.1-11.0 HA ALA 117 - H GLN 359 far 0 90 0 - 8.5-16.0 Violated in 2 structures by 0.01 A. Peak 832 from n15no.peaks (4.10, 8.49, 118.12 ppm; 4.02 A increased from 3.78 A): 1 out of 9 assignments used, quality = 0.99: HD2 PRO 58 + H GLN 59 OK 99 100 100 100 2.8-4.2 2.3/836=77, 1.8/834=68...(9) HA TYR 52 - H GLN 359 poor 9 100 23 41 3.1-12.4 2071/77=37, 846/165=5 HD2 PRO 58 - H GLN 359 far 7 100 8 - 4.0-12.2 HA TYR 52 - H GLN 59 far 0 100 0 - 6.2-9.1 HA ALA 63 - H GLN 359 far 0 100 0 - 6.4-15.4 HA ALA 63 - H GLN 59 far 0 100 0 - 6.6-10.4 HA GLU 114 - H GLN 59 far 0 98 0 - 6.9-12.4 HA GLN 64 - H GLN 359 far 0 73 0 - 8.4-18.9 HA GLN 64 - H GLN 59 far 0 73 0 - 9.3-12.1 Violated in 3 structures by 0.01 A. Peak 833 from n15no.peaks (3.96, 8.49, 118.12 ppm; 3.41 A): 1 out of 8 assignments used, quality = 1.00: HA GLN 59 + H GLN 59 OK 100 100 100 100 2.6-2.9 2.9=100 HA GLN 59 - H GLN 359 far 10 100 10 - 2.7-11.6 HA PRO 112 - H GLN 59 far 0 83 0 - 6.3-9.3 QA GLY 121 - H GLN 59 far 0 89 0 - 7.7-11.7 HA ALA 115 - H GLN 59 far 0 76 0 - 7.8-11.5 HA GLN 91 - H GLN 359 far 0 97 0 - 8.4-19.3 HA PRO 112 - H GLN 359 far 0 83 0 - 8.6-14.9 HA LEU 89 - H GLN 59 far 0 73 0 - 8.7-12.3 Violated in 0 structures by 0.00 A. Peak 834 from n15no.peaks (3.82, 8.49, 118.12 ppm; 4.06 A): 1 out of 12 assignments used, quality = 1.00: HD3 PRO 58 + H GLN 59 OK 100 100 100 100 2.6-3.3 2.3/836=78, 1.8/832=70...(12) HD3 PRO 58 - H GLN 359 far 10 100 10 - 2.7-12.9 HD2 PRO 97 - H GLN 359 poor 8 100 35 24 1.9-17.5 3428/165=7, 3427/167=4...(9) HA GLU 113 - H GLN 59 far 0 87 0 - 4.9-9.4 HD3 PRO 98 - H GLN 359 far 0 85 0 - 5.3-22.6 HA GLU 54 - H GLN 59 far 0 92 0 - 5.5-9.2 HD2 PRO 97 - H GLN 59 far 0 100 0 - 6.0-10.7 HA GLU 54 - H GLN 359 far 0 92 0 - 6.6-12.4 HA3 GLY 94 - H GLN 359 far 0 63 0 - 7.1-21.2 HA VAL 104 - H GLN 59 far 0 85 0 - 9.0-13.9 HA GLU 113 - H GLN 359 far 0 87 0 - 9.0-14.9 HD3 PRO 112 - H GLN 59 far 0 97 0 - 9.2-12.6 Violated in 0 structures by 0.00 A. Peak 835 from n15no.peaks (2.48, 8.49, 118.12 ppm; 4.29 A increased from 3.43 A): 1 out of 5 assignments used, quality = 0.87: HG2 GLN 59 + H GLN 59 OK 87 87 100 100 1.3-4.3 2.5/837=92, 4.9=67...(9) HG2 GLN 59 - H GLN 359 far 11 87 13 - 4.1-11.3 HG3 GLN 64 - H GLN 359 far 0 100 0 - 6.0-17.1 HG2 GLU 113 - H GLN 59 far 0 85 0 - 6.4-11.3 HG3 GLN 64 - H GLN 59 far 0 100 0 - 7.5-10.7 Violated in 3 structures by 0.03 A. Peak 836 from n15no.peaks (2.23, 8.49, 118.12 ppm; 3.61 A increased from 3.40 A): 1 out of 3 assignments used, quality = 0.56: HG2 PRO 58 + H GLN 59 OK 56 60 98 95 1.7-3.9 1.8/2166=54, 2.3/832=51...(8) HG2 PRO 58 - H GLN 359 far 3 60 5 - 3.6-13.3 HG3 GLU 113 - H GLN 59 far 0 99 0 - 6.3-11.4 Violated in 6 structures by 0.03 A. Peak 837 from n15no.peaks (2.12, 8.49, 118.12 ppm; 2.96 A): 1 out of 15 assignments used, quality = 0.92: QB GLN 59 + H GLN 59 OK 92 95 100 97 2.1-2.9 3.3=75, 2.5/835=30...(13) QB GLN 59 - H GLN 359 far 9 95 10 - 1.7-9.7 HB2 GLU 60 - H GLN 359 far 2 100 3 - 2.3-14.7 HG3 PRO 97 - H GLN 359 far 2 76 3 - 3.0-18.3 HB2 GLU 60 - H GLN 59 far 0 100 0 - 3.7-5.5 HB2 PRO 112 - H GLN 59 far 0 71 0 - 6.2-9.4 HG3 PRO 97 - H GLN 59 far 0 76 0 - 7.1-11.5 HG3 PRO 98 - H GLN 359 far 0 81 0 - 7.8-24.7 HB2 LEU 118 - H GLN 59 far 0 100 0 - 8.0-11.8 HB2 PRO 112 - H GLN 359 far 0 71 0 - 8.1-12.9 QB GLU 114 - H GLN 59 far 0 98 0 - 8.2-12.5 HB3 GLN 64 - H GLN 359 far 0 87 0 - 8.7-18.8 QB GLU 67 - H GLN 359 far 0 100 0 - 9.3-18.3 HB3 GLN 64 - H GLN 59 far 0 87 0 - 9.7-11.7 HG2 PRO 109 - H GLN 59 far 0 89 0 - 9.8-13.5 Violated in 0 structures by 0.00 A. Peak 838 from n15no.peaks (1.75, 8.49, 118.12 ppm; 4.88 A): 1 out of 8 assignments used, quality = 0.37: HB2 LEU 62 + H GLN 59 OK 37 100 38 100 4.9-6.4 2198/2.9=84, 3.1/8308=53...(12) HB2 LEU 62 - H GLN 359 far 10 100 10 - 3.7-12.1 HG3 ARG 123 - H GLN 59 far 0 100 0 - 5.6-10.5 HG3 ARG 123 - H GLN 359 far 0 100 0 - 8.6-17.5 HG3 PRO 109 - H GLN 59 far 0 100 0 - 9.1-13.1 HG3 ARG 103 - H GLN 59 far 0 97 0 - 9.2-16.3 QD LYS 80 - H GLN 359 far 0 96 0 - 9.4-20.7 HG3 ARG 103 - H GLN 359 far 0 97 0 - 9.6-24.5 Violated in 20 structures by 1.22 A. Peak 839 from n15no.peaks (1.40, 8.49, 118.12 ppm; 4.91 A): 0 out of 4 assignments used, quality = 0.00: HG LEU 62 - H GLN 59 far 5 99 5 - 4.7-7.7 HG LEU 62 - H GLN 359 far 0 99 0 - 5.7-11.5 QB ALA 115 - H GLN 59 far 0 99 0 - 5.9-9.1 QB ALA 115 - H GLN 359 far 0 99 0 - 7.6-15.4 Violated in 20 structures by 1.27 A. Peak 840 from n15no.peaks (1.24, 8.49, 118.12 ppm; 4.46 A increased from 4.20 A): 1 out of 2 assignments used, quality = 0.99: QB ALA 116 + H GLN 59 OK 99 99 100 100 1.8-4.8 2138/3.9=59, 8137/837=59...(16) QB ALA 116 - H GLN 359 far 5 99 5 - 4.4-11.0 Violated in 3 structures by 0.05 A. Peak 841 from n15no.peaks (0.97, 8.49, 118.12 ppm; 5.37 A increased from 5.05 A): 1 out of 4 assignments used, quality = 0.99: QG2 VAL 119 + H GLN 59 OK 99 99 100 100 4.0-5.6 2140/3.9=77, 2131/3.9=77...(10) QG2 VAL 119 - H GLN 359 far 10 99 10 - 4.5-12.3 HG LEU 65 - H GLN 359 far 0 100 0 - 7.1-14.4 HG LEU 65 - H GLN 59 far 0 100 0 - 8.3-11.2 Violated in 3 structures by 0.03 A. Peak 842 from n15no.peaks (0.49, 8.49, 118.12 ppm; 5.25 A): 1 out of 2 assignments used, quality = 0.98: QD1 LEU 62 + H GLN 59 OK 98 98 100 100 3.6-5.7 8308=81, 2196/2.9=78...(21) QD1 LEU 62 - H GLN 359 poor 17 98 28 63 4.0-8.5 ~2195=14, 852/165=13...(11) Violated in 3 structures by 0.06 A. Peak 843 from n15no.peaks (3.79, 7.62, 111.94 ppm; 5.24 A increased from 4.41 A): 1 out of 12 assignments used, quality = 0.65: HD3 PRO 58 + HE21 GLN 59 OK 65 65 100 100 1.7-5.4 1.8/846=62, 2162/1.7=50...(13) HA3 GLY 94 - HE21 GLN 359 far 12 100 13 - 4.2-21.9 HA LEU 62 - HE21 GLN 359 far 7 99 8 - 4.2-12.0 HA GLU 113 - HE21 GLN 59 far 5 97 5 - 5.5-8.3 HD3 PRO 58 - HE21 GLN 359 far 0 65 0 - 6.1-12.5 HD3 PRO 112 - HE21 GLN 359 far 0 87 0 - 6.2-17.8 HA LEU 62 - HE21 GLN 59 far 0 99 0 - 6.5-10.4 HA VAL 104 - HE21 GLN 59 far 0 98 0 - 7.1-13.5 HD3 PRO 112 - HE21 GLN 59 far 0 87 0 - 8.7-13.5 HA GLU 113 - HE21 GLN 359 far 0 97 0 - 8.8-17.3 HA VAL 104 - HE21 GLN 359 far 0 98 0 - 9.1-23.9 HA ARG 66 - HE21 GLN 359 far 0 96 0 - 9.7-18.5 Violated in 4 structures by 0.04 A. Peak 844 from n15no.peaks (3.94, 7.62, 111.94 ppm; 5.14 A increased from 4.32 A): 2 out of 11 assignments used, quality = 0.99: HA GLN 59 + HE21 GLN 59 OK 97 97 100 100 2.0-5.1 1316/3.5=83, 2.9/165=82...(9) HA ALA 116 + HE21 GLN 59 OK 50 81 63 100 3.0-6.4 2.1/850=94, ~856=77...(10) HA GLN 59 - HE21 GLN 359 far 7 97 8 - 2.1-12.0 HA ALA 116 - HE21 GLN 359 far 0 81 0 - 6.5-16.6 HA ALA 115 - HE21 GLN 59 far 0 98 0 - 6.8-10.2 HA LEU 65 - HE21 GLN 359 far 0 63 0 - 7.0-14.9 HA GLN 91 - HE21 GLN 359 far 0 73 0 - 7.0-20.0 HA LEU 89 - HE21 GLN 359 far 0 97 0 - 7.6-18.3 HA ALA 115 - HE21 GLN 359 far 0 98 0 - 8.7-21.2 HA GLN 105 - HE21 GLN 359 far 0 63 0 - 8.9-26.0 HA LEU 89 - HE21 GLN 59 far 0 97 0 - 9.7-13.7 Violated in 0 structures by 0.00 A. Peak 845 from n15no.peaks (4.22, 7.62, 111.94 ppm; 5.50 A increased from 5.01 A): 2 out of 9 assignments used, quality = 0.87: HA ALA 117 + HE21 GLN 59 OK 68 78 88 99 1.5-6.7 1624/850=75, ~855=73...(5) HA2 GLY 57 + HE21 GLN 59 OK 59 97 65 94 2.6-7.4 3.7/843=67, 831/165=56...(4) HA GLU 60 - HE21 GLN 359 poor 20 100 20 - 2.0-14.7 HA LEU 118 - HE21 GLN 59 poor 13 65 20 - 4.8-11.0 HA GLU 60 - HE21 GLN 59 far 10 100 10 - 5.3-8.5 HA2 GLY 57 - HE21 GLN 359 far 5 97 5 - 4.8-13.2 HA GLU 53 - HE21 GLN 359 far 2 93 3 - 4.1-14.2 HA GLU 53 - HE21 GLN 59 far 0 93 0 - 9.2-14.6 HA GLU 67 - HE21 GLN 359 far 0 99 0 - 9.6-20.8 Violated in 5 structures by 0.04 A. Peak 846 from n15no.peaks (4.10, 7.62, 111.94 ppm; 5.50 A increased from 5.07 A): 1 out of 8 assignments used, quality = 0.82: HD2 PRO 58 + HE21 GLN 59 OK 82 100 83 100 3.2-6.7 1.8/843=87, 832/165=69...(12) HA TYR 52 - HE21 GLN 359 poor 18 100 23 82 3.5-12.8 2.5/847=80, 832/163=6 HA ALA 63 - HE21 GLN 359 far 7 100 8 - 5.0-14.9 HA GLU 114 - HE21 GLN 59 far 2 98 3 - 6.1-10.1 HA GLN 64 - HE21 GLN 359 far 2 73 3 - 5.2-17.0 HD2 PRO 58 - HE21 GLN 359 far 0 100 0 - 6.3-13.5 HA ALA 63 - HE21 GLN 59 far 0 100 0 - 6.8-12.6 HA TYR 52 - HE21 GLN 59 far 0 100 0 - 8.3-12.9 Violated in 10 structures by 0.35 A. Peak 847 from n15no.peaks (2.76, 7.62, 111.94 ppm; 5.19 A): 0 out of 2 assignments used, quality = 0.00: QB TYR 52 - HE21 GLN 359 poor 11 83 45 29 1.9-12.9 2.5/846=12, 8179/3350=8...(5) QB TYR 52 - HE21 GLN 59 far 0 83 0 - 6.9-10.0 Violated in 18 structures by 2.50 A. Peak 848 from n15no.peaks (2.08, 7.62, 111.94 ppm; 4.15 A increased from 3.91 A): 2 out of 17 assignments used, quality = 0.83: QB GLN 59 + HE21 GLN 59 OK 63 63 100 100 2.7-4.0 3.9=100 HB3 PRO 58 + HE21 GLN 59 OK 54 99 55 99 1.6-5.4 2138/850=52, 3.9/165=48...(12) HG3 PRO 97 - HE21 GLN 359 poor 20 87 23 - 2.5-18.9 HG3 GLN 101 - HE21 GLN 359 far 11 60 18 - 3.6-21.0 HB3 PRO 58 - HE21 GLN 359 far 5 99 5 - 4.1-14.0 QB GLN 59 - HE21 GLN 359 far 3 63 5 - 3.7-10.9 HB2 GLN 101 - HE21 GLN 359 far 2 71 3 - 4.1-23.4 HB2 PRO 112 - HE21 GLN 59 far 0 90 0 - 5.2-10.3 HB2 PRO 112 - HE21 GLN 359 far 0 90 0 - 5.5-14.9 HG3 PRO 97 - HE21 GLN 59 far 0 87 0 - 8.2-14.0 HG2 PRO 109 - HE21 GLN 359 far 0 73 0 - 8.4-23.2 QB GLN 105 - HE21 GLN 359 far 0 95 0 - 8.7-24.3 HG3 GLN 101 - HE21 GLN 59 far 0 60 0 - 8.9-14.6 HG2 PRO 109 - HE21 GLN 59 far 0 73 0 - 9.1-13.1 HG3 PRO 98 - HE21 GLN 359 far 0 83 0 - 9.1-25.0 HB2 GLN 101 - HE21 GLN 59 far 0 71 0 - 9.5-16.4 HB2 GLU 125 - HE21 GLN 59 far 0 76 0 - 10.0-18.2 Violated in 0 structures by 0.00 A. Peak 849 from n15no.peaks (1.53, 7.62, 111.94 ppm; 4.41 A): 2 out of 6 assignments used, quality = 0.43: QB ALA 117 + HE21 GLN 59 OK 26 95 35 78 2.9-6.9 4.4/850=50, ~868=39, 2.1/845=26 HB2 LEU 96 + HE21 GLN 359 OK 23 98 33 73 1.5-19.2 1.8/851=37, 3363/1.7=12...(11) QB ALA 63 - HE21 GLN 359 far 9 93 10 - 2.3-12.8 QB ALA 63 - HE21 GLN 59 far 2 93 3 - 4.6-10.1 HB2 LEU 96 - HE21 GLN 59 far 0 98 0 - 8.4-12.7 QB ALA 117 - HE21 GLN 359 far 0 95 0 - 8.5-16.1 Violated in 19 structures by 1.63 A. Peak 850 from n15no.peaks (1.25, 7.62, 111.94 ppm; 4.17 A increased from 3.70 A): 1 out of 5 assignments used, quality = 0.99: QB ALA 116 + HE21 GLN 59 OK 99 99 100 100 1.9-4.6 1658=96, 856/1.7=85...(15) QG2 THR 56 - HE21 GLN 59 far 5 63 8 - 3.4-9.2 QG2 THR 56 - HE21 GLN 359 far 3 63 5 - 1.5-12.0 QB ALA 116 - HE21 GLN 359 far 0 99 0 - 5.1-12.7 HG3 GLN 91 - HE21 GLN 359 far 0 73 0 - 6.7-17.8 Violated in 4 structures by 0.05 A. Peak 851 from n15no.peaks (0.90, 7.62, 111.94 ppm; 4.94 A): 1 out of 10 assignments used, quality = 0.23: HB3 LEU 96 + HE21 GLN 359 OK 23 87 35 77 2.6-17.8 1.8/849=43, 3362/1.7=12...(10) QD1 ILE 100 - HE21 GLN 359 poor 20 78 25 - 2.4-14.9 QG2 ILE 100 - HE21 GLN 359 poor 18 100 40 45 2.5-16.1 1673/1.7=13...(8) QG2 ILE 100 - HE21 GLN 59 far 15 100 15 - 4.6-9.3 QD2 LEU 118 - HE21 GLN 59 far 5 95 5 - 5.1-9.7 QD1 ILE 100 - HE21 GLN 59 far 2 78 3 - 4.2-9.3 QG1 VAL 88 - HE21 GLN 359 far 0 100 0 - 5.6-13.0 HB3 LEU 96 - HE21 GLN 59 far 0 87 0 - 7.3-12.3 QG1 VAL 88 - HE21 GLN 59 far 0 100 0 - 7.5-10.7 QD2 LEU 118 - HE21 GLN 359 far 0 95 0 - 9.5-19.2 Violated in 19 structures by 12.19 A. Peak 852 from n15no.peaks (0.50, 7.62, 111.94 ppm; 4.94 A): 1 out of 2 assignments used, quality = 0.47: QD1 LEU 62 + HE21 GLN 59 OK 47 90 53 99 3.5-6.2 1619/850=73, 857/1.7=49...(9) QD1 LEU 62 - HE21 GLN 359 poor 14 90 28 56 3.8-9.8 2208/3.5=15, 2207/3.5=15...(8) Violated in 10 structures by 0.28 A. Peak 853 from n15no.peaks (0.28, 7.62, 111.94 ppm; 5.15 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 62 - HE21 GLN 359 poor 20 99 20 - 4.9-11.2 QD2 LEU 62 - HE21 GLN 59 far 0 99 0 - 5.8-8.8 Violated in 19 structures by 1.57 A. Peak 854 from n15no.peaks (2.10, 6.91, 111.94 ppm; 4.41 A): 2 out of 17 assignments used, quality = 0.98: QB GLN 59 + HE22 GLN 59 OK 93 93 100 100 1.7-4.5 3.9=100 HB3 PRO 58 + HE22 GLN 59 OK 76 81 95 100 2.4-5.2 2138/856=51, 3.9/164=45...(16) HG3 PRO 97 - HE22 GLN 359 poor 20 100 20 - 3.4-18.6 QB GLN 59 - HE22 GLN 359 far 9 93 10 - 3.4-11.2 HB2 PRO 112 - HE22 GLN 59 far 7 100 8 - 4.6-9.5 HB2 GLU 60 - HE22 GLN 59 far 6 57 10 - 3.9-9.1 HB2 GLU 60 - HE22 GLN 359 far 4 57 8 - 2.4-14.0 HB2 PRO 112 - HE22 GLN 359 far 2 100 3 - 5.0-13.4 HB3 PRO 58 - HE22 GLN 359 far 2 81 3 - 4.3-13.0 HB2 LEU 118 - HE22 GLN 59 far 0 71 0 - 6.5-10.8 QB GLU 67 - HE22 GLN 359 far 0 68 0 - 7.0-16.6 QB GLU 114 - HE22 GLN 59 far 0 87 0 - 7.4-10.0 HG2 PRO 109 - HE22 GLN 59 far 0 97 0 - 8.4-12.3 HG3 PRO 98 - HE22 GLN 359 far 0 99 0 - 8.7-24.9 HG3 PRO 97 - HE22 GLN 59 far 0 100 0 - 8.9-14.5 QB GLN 105 - HE22 GLN 359 far 0 100 0 - 9.2-23.5 HG2 PRO 109 - HE22 GLN 359 far 0 97 0 - 9.4-21.9 Violated in 0 structures by 0.00 A. Peak 855 from n15no.peaks (1.49, 6.91, 111.94 ppm; 4.63 A): 1 out of 3 assignments used, quality = 0.29: QB ALA 117 + HE22 GLN 59 OK 29 63 53 87 3.0-6.5 4.4/856=59, 2.1/868=55...(4) HB3 LEU 118 - HE22 GLN 59 far 0 63 0 - 6.2-11.7 QB ALA 117 - HE22 GLN 359 far 0 63 0 - 8.4-14.9 Violated in 19 structures by 1.30 A. Peak 856 from n15no.peaks (1.25, 6.91, 111.94 ppm; 3.81 A): 1 out of 5 assignments used, quality = 0.98: QB ALA 116 + HE22 GLN 59 OK 98 99 100 100 1.4-3.4 850/1.7=65, 1622/3.5=53...(17) QG2 THR 56 - HE22 GLN 59 far 5 63 8 - 3.3-9.1 QG2 THR 56 - HE22 GLN 359 far 3 63 5 - 2.8-11.8 QB ALA 116 - HE22 GLN 359 far 0 99 0 - 5.0-11.6 HG3 GLN 91 - HE22 GLN 359 far 0 73 0 - 5.6-17.2 Violated in 1 structures by 0.01 A. Peak 857 from n15no.peaks (0.48, 6.91, 111.94 ppm; 5.38 A increased from 4.78 A): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 62 + HE22 GLN 59 OK 100 100 100 100 2.3-5.5 8301/856=88, 2196/867=62...(13) QD1 LEU 62 + HE22 GLN 359 OK 25 100 40 61 2.9-8.5 852/1.7=18, 2208/3.5=14...(8) Violated in 1 structures by 0.02 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 3.3-3.6 3.6=100 HA GLN 59 - H GLU 360 far 5 97 5 - 1.4-12.1 HA PHE 92 - H GLU 360 far 0 68 0 - 5.4-14.6 HA PRO 112 - H GLU 360 far 0 95 0 - 6.6-14.7 HA PHE 92 - H GLU 60 far 0 68 0 - 6.6-10.6 HA GLN 91 - H GLU 360 far 0 100 0 - 7.3-18.0 HA PRO 112 - H GLU 60 far 0 95 0 - 7.7-10.8 QA GLY 121 - H GLU 360 far 0 97 0 - 8.8-19.2 QA GLY 121 - H GLU 60 far 0 97 0 - 9.4-14.3 Violated in 0 structures by 0.00 A. Peak 859 from n15no.peaks (3.82, 8.58, 122.04 ppm; 4.98 A): 1 out of 13 assignments used, quality = 0.80: HD3 PRO 58 + H GLU 60 OK 80 99 98 83 3.8-5.5 834/4.7=54, 4.8/398=43...(4) HD2 PRO 97 - H GLU 360 far 10 100 10 - 3.5-17.6 HD3 PRO 58 - H GLU 360 far 10 99 10 - 1.6-14.1 HA GLU 113 - H GLU 60 far 4 71 5 - 5.4-11.6 HA GLU 54 - H GLU 60 far 2 99 3 - 5.5-10.1 HA GLU 113 - H GLU 360 far 0 71 0 - 5.9-15.1 HD2 PRO 97 - H GLU 60 far 0 100 0 - 6.0-12.2 HA GLU 54 - H GLU 360 far 0 99 0 - 6.2-13.5 HD3 PRO 98 - H GLU 360 far 0 96 0 - 7.1-22.4 HA ARG 48 - H GLU 360 far 0 97 0 - 8.3-18.8 HD3 PRO 112 - H GLU 360 far 0 89 0 - 9.7-15.4 HD3 PRO 112 - H GLU 60 far 0 89 0 - 9.9-13.5 HA ARG 66 - H GLU 360 far 0 76 0 - 10.0-19.6 Violated in 5 structures by 0.10 A. Peak 860 from n15no.peaks (2.38, 8.58, 122.04 ppm; 3.52 A): 2 out of 8 assignments used, quality = 0.40: HG2 GLU 60 + H GLU 60 OK 24 73 33 99 2.5-4.5 3.0/862=54, 3.0/2250=53...(13) HG3 GLU 60 + H GLU 60 OK 22 63 35 99 2.8-4.7 3.0/862=54, 3.0/2250=53...(13) HB2 PRO 58 - H GLU 360 far 2 97 3 - 4.0-13.3 HG3 GLU 60 - H GLU 360 far 0 63 0 - 4.5-14.9 HB2 PRO 58 - H GLU 60 far 0 97 0 - 4.7-7.1 HG2 GLU 60 - H GLU 360 far 0 73 0 - 5.9-15.3 HG2 GLN 101 - H GLU 360 far 0 99 0 - 8.0-19.4 HG2 GLU 67 - H GLU 60 far 0 99 0 - 9.8-13.2 Violated in 14 structures by 0.18 A. Peak 861 from n15no.peaks (2.12, 8.58, 122.04 ppm; 2.94 A): 2 out of 16 assignments used, quality = 0.99: HB2 GLU 60 + H GLU 60 OK 96 98 100 98 2.1-3.0 2250=67, 1.8/2251=52...(12) QB GLN 59 + H GLU 60 OK 76 99 100 77 1.8-3.3 2212=58, 837/4.7=23...(5) QB GLN 59 - H GLU 360 far 7 99 8 - 1.8-10.6 HG3 PRO 97 - H GLU 360 far 0 89 0 - 3.8-18.7 HB2 GLU 60 - H GLU 360 far 0 98 0 - 3.8-13.5 HB2 PRO 112 - H GLU 360 far 0 85 0 - 6.1-12.5 HB3 GLN 64 - H GLU 60 far 0 73 0 - 7.0-9.7 HG3 PRO 97 - H GLU 60 far 0 89 0 - 7.3-13.2 HB2 PRO 112 - H GLU 60 far 0 85 0 - 7.6-10.3 QB GLU 67 - H GLU 360 far 0 100 0 - 7.6-17.9 HB2 LEU 118 - H GLU 360 far 0 100 0 - 8.6-20.5 HB3 GLN 64 - H GLU 360 far 0 73 0 - 8.7-18.5 QB GLU 67 - H GLU 60 far 0 100 0 - 9.1-11.6 QB GLU 114 - H GLU 60 far 0 100 0 - 9.4-14.2 QB GLU 114 - H GLU 360 far 0 100 0 - 9.7-18.7 HG3 PRO 98 - H GLU 360 far 0 92 0 - 9.7-24.6 Violated in 0 structures by 0.00 A. Peak 862 from n15no.peaks (1.99, 8.58, 122.04 ppm; 3.51 A increased from 3.12 A): 1 out of 13 assignments used, quality = 0.97: HB3 GLU 60 + H GLU 60 OK 97 97 100 100 2.2-3.6 2251=94, 1.8/2250=71...(14) HB3 GLU 60 - H GLU 360 far 0 97 0 - 4.8-14.6 QB GLU 54 - H GLU 360 far 0 73 0 - 6.2-14.0 HB2 GLU 53 - H GLU 60 far 0 83 0 - 6.3-11.2 HB2 GLU 53 - H GLU 360 far 0 83 0 - 6.9-14.7 QB GLU 54 - H GLU 60 far 0 73 0 - 7.1-11.1 HB2 GLU 113 - H GLU 60 far 0 76 0 - 7.7-14.2 QB ARG 123 - H GLU 360 far 0 83 0 - 8.3-18.3 QB ARG 123 - H GLU 60 far 0 83 0 - 8.3-12.8 HB VAL 104 - H GLU 360 far 0 63 0 - 8.6-20.3 HB2 GLU 113 - H GLU 360 far 0 76 0 - 8.9-17.3 HG LEU 93 - H GLU 360 far 0 100 0 - 9.3-21.0 HB2 GLU 81 - H GLU 360 far 0 83 0 - 9.6-19.8 Violated in 2 structures by 0.01 A. Peak 863 from n15no.peaks (1.56, 8.58, 122.04 ppm; 4.44 A): 1 out of 7 assignments used, quality = 0.50: QB ALA 63 + H GLU 60 OK 50 99 60 85 3.3-6.0 2225/3.0=77, ~389=34 QB ALA 63 - H GLU 360 far 7 99 8 - 3.2-11.1 HG12 ILE 100 - H GLU 360 far 0 81 0 - 5.7-18.9 HB2 LEU 96 - H GLU 360 far 0 96 0 - 6.2-18.2 HG12 ILE 100 - H GLU 60 far 0 81 0 - 7.7-12.9 HB2 LEU 96 - H GLU 60 far 0 96 0 - 8.7-13.0 HB3 LEU 122 - H GLU 360 far 0 95 0 - 9.8-22.7 Violated in 18 structures by 0.89 A. Peak 864 from n15no.peaks (1.43, 8.58, 122.04 ppm; 4.66 A): 0 out of 4 assignments used, quality = 0.00: QB ALA 55 - H GLU 60 far 0 100 0 - 6.2-9.1 QB ALA 115 - H GLU 360 far 0 63 0 - 6.6-15.3 QB ALA 55 - H GLU 360 far 0 100 0 - 7.7-11.8 QB ALA 115 - H GLU 60 far 0 63 0 - 7.9-10.9 Violated in 20 structures by 2.76 A. Peak 865 from n15no.peaks (1.28, 8.58, 122.04 ppm; 4.51 A): 1 out of 4 assignments used, quality = 0.97: QG2 THR 56 + H GLU 60 OK 97 100 98 100 1.7-4.9 1776=99, 2233/2251=65...(9) QG2 THR 56 - H GLU 360 far 0 100 0 - 5.4-10.8 HG3 GLN 91 - H GLU 360 far 0 100 0 - 8.1-15.9 HG3 GLN 91 - H GLU 60 far 0 100 0 - 9.6-13.7 Violated in 1 structures by 0.02 A. Peak 866 from n15no.peaks (3.80, 6.91, 111.94 ppm; 5.50 A increased from 4.67 A): 2 out of 16 assignments used, quality = 0.93: HD3 PRO 58 + HE22 GLN 59 OK 85 95 90 100 1.9-6.4 2162=76, 843/1.7=75...(10) HA GLU 113 + HE22 GLN 59 OK 51 100 55 93 4.3-7.1 3842/856=86, 3837/857=42 HD2 PRO 97 - HE22 GLN 359 poor 20 90 33 68 1.2-17.9 3428/1.7=18, 3427=13...(12) HA3 GLY 94 - HE22 GLN 359 far 14 93 15 - 3.1-21.2 HA LEU 62 - HE22 GLN 359 far 6 81 8 - 3.8-11.5 HD3 PRO 112 - HE22 GLN 359 far 2 100 3 - 5.6-16.4 HA LEU 62 - HE22 GLN 59 far 2 81 3 - 5.6-9.4 HA GLU 54 - HE22 GLN 359 far 1 60 3 - 5.8-13.7 HD3 PRO 58 - HE22 GLN 359 far 0 95 0 - 6.4-12.7 HA GLU 54 - HE22 GLN 59 far 0 60 0 - 6.5-12.2 HA VAL 104 - HE22 GLN 59 far 0 100 0 - 7.6-13.0 HD2 PRO 97 - HE22 GLN 59 far 0 90 0 - 7.7-12.4 HA GLU 113 - HE22 GLN 359 far 0 100 0 - 8.0-15.7 HD3 PRO 112 - HE22 GLN 59 far 0 100 0 - 8.0-12.8 HA ARG 66 - HE22 GLN 359 far 0 100 0 - 9.3-18.2 HA VAL 104 - HE22 GLN 359 far 0 100 0 - 9.8-22.9 Violated in 0 structures by 0.00 A. Peak 867 from n15no.peaks (3.96, 6.91, 111.94 ppm; 4.59 A): 1 out of 10 assignments used, quality = 1.00: HA GLN 59 + HE22 GLN 59 OK 100 100 100 100 2.4-4.7 1316/3.5=73, 2.9/164=59...(11) HA GLN 59 - HE22 GLN 359 far 5 100 5 - 1.6-11.7 HA PRO 112 - HE22 GLN 59 far 2 83 3 - 4.6-9.8 HA GLN 91 - HE22 GLN 359 far 0 97 0 - 5.6-19.2 HA PRO 112 - HE22 GLN 359 far 0 83 0 - 6.1-15.5 QA GLY 121 - HE22 GLN 59 far 0 89 0 - 6.3-11.1 HA ALA 115 - HE22 GLN 59 far 0 76 0 - 6.7-9.4 HA LEU 89 - HE22 GLN 359 far 0 73 0 - 7.1-17.1 HA LEU 89 - HE22 GLN 59 far 0 73 0 - 9.1-12.0 HA ALA 115 - HE22 GLN 359 far 0 76 0 - 9.7-19.9 Violated in 1 structures by 0.01 A. Peak 868 from n15no.peaks (4.24, 6.91, 111.94 ppm; 5.50 A increased from 4.84 A): 1 out of 9 assignments used, quality = 0.87: HA ALA 117 + HE22 GLN 59 OK 87 100 88 100 1.7-6.6 2.1/855=93, 1624/856=80...(6) HA GLU 60 - HE22 GLN 359 poor 18 90 20 - 1.9-14.6 HA GLU 60 - HE22 GLN 59 far 11 90 13 - 4.5-8.6 HA THR 56 - HE22 GLN 359 far 5 93 5 - 3.0-16.9 HA GLU 53 - HE22 GLN 359 far 2 99 3 - 4.8-14.2 HA THR 56 - HE22 GLN 59 far 0 93 0 - 6.5-11.6 HA GLU 53 - HE22 GLN 59 far 0 99 0 - 8.7-14.0 HA GLU 67 - HE22 GLN 359 far 0 65 0 - 9.7-19.6 HA ALA 117 - HE22 GLN 359 far 0 100 0 - 10.0-16.3 Violated in 10 structures by 0.33 A. Peak 869 from n15no.peaks (7.04, 7.79, 121.29 ppm; 5.50 A increased from 5.09 A): 2 out of 6 assignments used, quality = 0.96: QE PHE 92 + H ALA 61 OK 80 95 85 99 2.9-6.3 110/872=65, 158/2.9=55...(10) QD PHE 50 + H ALA 61 OK 79 96 83 100 4.3-6.7 277/2.9=90, ~266=73...(9) QE PHE 92 - H ALA 361 poor 16 95 23 76 4.5-9.2 ~8145=73, 133/162=4...(4) HD2 HIS 51 - H ALA 361 far 10 100 10 - 3.4-16.3 HD2 HIS 51 - H ALA 61 far 10 100 10 - 4.5-10.1 QD PHE 50 - H ALA 361 lone 2 96 30 5 3.9-11.3 80/4.5=2, 278/1725=1 Violated in 1 structures by 0.03 A. Peak 870 from n15no.peaks (6.84, 7.79, 121.29 ppm; 4.86 A): 1 out of 4 assignments used, quality = 0.57: QD TYR 52 + H ALA 61 OK 57 60 95 99 0.9-5.8 1665/2.9=84, 2.2/871=78...(6) HE22 GLN 64 - H ALA 61 poor 16 71 23 - 3.9-7.0 QD TYR 52 - H ALA 361 poor 12 60 20 - 2.1-9.6 HE22 GLN 64 - H ALA 361 far 0 71 0 - 5.6-15.3 Violated in 4 structures by 0.09 A. Peak 871 from n15no.peaks (6.54, 7.79, 121.29 ppm; 4.72 A): 1 out of 2 assignments used, quality = 0.37: QE TYR 52 + H ALA 61 OK 37 100 38 99 3.0-6.9 2.2/870=71, 46/872=66...(7) QE TYR 52 - H ALA 361 far 15 100 15 - 1.4-10.4 Violated in 17 structures by 0.95 A. Peak 872 from n15no.peaks (4.62, 7.79, 121.29 ppm; 4.38 A): 1 out of 2 assignments used, quality = 0.90: HA PRO 58 + H ALA 61 OK 90 95 98 97 3.4-4.5 1605/2.9=68, 46/871=53...(6) HA PRO 58 - H ALA 361 far 5 95 5 - 4.0-11.3 Violated in 2 structures by 0.07 A. Peak 873 from n15no.peaks (4.31, 7.79, 121.29 ppm; 3.37 A): 1 out of 4 assignments used, quality = 0.99: HA ALA 61 + H ALA 61 OK 99 99 100 100 2.7-2.9 3.0=100 HA ALA 61 - H ALA 361 far 0 99 0 - 4.9-12.6 HB THR 56 - H ALA 61 far 0 85 0 - 5.0-7.7 HB THR 56 - H ALA 361 far 0 85 0 - 6.5-14.9 Violated in 0 structures by 0.00 A. Peak 874 from n15no.peaks (4.28, 8.12, 116.72 ppm; 3.97 A): 0 out of 6 assignments used, quality = 0.00: HB THR 56 - H LEU 362 far 0 99 0 - 7.3-15.6 HB THR 56 - H LEU 62 far 0 99 0 - 7.9-10.5 HB2 SER 111 - H LEU 62 far 0 65 0 - 8.5-11.3 HA THR 56 - H LEU 362 far 0 60 0 - 8.6-16.6 HA THR 56 - H LEU 62 far 0 60 0 - 8.8-10.6 HA ALA 55 - H LEU 362 far 0 100 0 - 9.7-17.4 Violated in 20 structures by 3.89 A. Peak 875 from n15no.peaks (4.62, 8.12, 116.72 ppm; 5.50 A increased from 4.82 A): 1 out of 2 assignments used, quality = 0.83: HA PRO 58 + H LEU 62 OK 83 95 88 100 4.0-5.8 1605/882=88, 872/177=86...(6) HA PRO 58 - H LEU 362 far 5 95 5 - 4.3-10.8 Violated in 9 structures by 0.29 A. Peak 876 from n15no.peaks (4.10, 8.12, 116.72 ppm; 4.23 A): 0 out of 11 assignments used, quality = 0.00: HA ALA 63 - H LEU 62 far 12 100 13 - 4.8-5.7 HA TYR 52 - H LEU 62 poor 10 100 25 39 3.2-8.6 2071/78=30, 978/875=10 HA TYR 52 - H LEU 362 far 7 100 8 - 1.5-13.7 HA ALA 63 - H LEU 362 far 2 100 3 - 4.8-10.8 HA GLN 64 - H LEU 62 far 0 89 0 - 6.6-7.5 HD2 PRO 58 - H LEU 362 far 0 96 0 - 6.9-14.3 HD2 PRO 58 - H LEU 62 far 0 96 0 - 7.1-8.9 HA GLN 64 - H LEU 362 far 0 89 0 - 8.5-14.7 HA GLU 114 - H LEU 62 far 0 90 0 - 8.7-13.1 HA GLU 114 - H LEU 362 far 0 90 0 - 9.0-16.7 HA GLU 85 - H LEU 62 far 0 57 0 - 9.3-11.6 Violated in 19 structures by 0.74 A. Peak 877 from n15no.peaks (3.97, 8.12, 116.72 ppm; 3.62 A): 1 out of 8 assignments used, quality = 0.96: HA GLN 59 + H LEU 62 OK 96 97 100 99 2.8-3.7 2215=69, 2198/883=48...(15) HA PHE 92 - H LEU 62 far 7 68 10 - 3.4-7.2 HA GLN 91 - H LEU 362 far 2 100 3 - 4.2-16.2 HA GLN 59 - H LEU 362 far 0 97 0 - 4.3-10.0 HA PHE 92 - H LEU 362 far 0 68 0 - 4.4-12.7 HA PRO 112 - H LEU 62 far 0 95 0 - 5.0-7.4 HA PRO 112 - H LEU 362 far 0 95 0 - 7.7-12.0 HA GLN 91 - H LEU 62 far 0 100 0 - 8.2-11.4 Violated in 5 structures by 0.02 A. Peak 878 from n15no.peaks (3.79, 8.12, 116.72 ppm; 3.45 A): 1 out of 13 assignments used, quality = 0.93: HA LEU 62 + H LEU 62 OK 93 93 100 100 2.6-2.9 2.9=100 HA GLU 113 - H LEU 62 far 0 100 0 - 4.1-9.5 HA3 GLY 94 - H LEU 362 far 0 99 0 - 4.4-18.6 HA GLU 113 - H LEU 362 far 0 100 0 - 5.6-12.2 HD2 PRO 97 - H LEU 362 far 0 76 0 - 5.8-17.0 HD3 PRO 58 - H LEU 362 far 0 83 0 - 6.0-14.6 HA LEU 62 - H LEU 362 far 0 93 0 - 6.1-10.8 HD3 PRO 58 - H LEU 62 far 0 83 0 - 6.8-8.4 HD3 PRO 112 - H LEU 62 far 0 97 0 - 6.9-9.6 HA ARG 66 - H LEU 62 far 0 100 0 - 7.9-9.7 HA3 GLY 94 - H LEU 62 far 0 99 0 - 8.2-13.0 HD2 PRO 97 - H LEU 62 far 0 76 0 - 8.6-11.6 HA ARG 66 - H LEU 362 far 0 100 0 - 10.0-15.3 Violated in 0 structures by 0.00 A. Peak 879 from n15no.peaks (2.72, 8.12, 116.72 ppm; 5.50 A increased from 5.35 A): 1 out of 4 assignments used, quality = 0.93: HG2 GLN 64 + H LEU 62 OK 93 100 98 95 4.4-6.0 2329/3.6=78, 895/176=78 HG2 GLN 64 - H LEU 362 far 0 100 0 - 6.9-13.1 HB3 ASP 120 - H LEU 362 far 0 100 0 - 7.5-16.7 HB3 ASP 120 - H LEU 62 far 0 100 0 - 9.3-12.1 Violated in 10 structures by 0.13 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 59 - H LEU 362 far 15 99 15 - 0.9-10.1 HG3 GLN 59 - H LEU 62 far 7 99 8 - 4.6-6.8 HG2 GLU 113 - H LEU 62 far 7 99 8 - 4.7-9.3 HG3 GLN 64 - H LEU 62 far 7 71 10 - 4.8-7.4 QB GLU 90 - H LEU 362 far 0 93 0 - 6.1-15.8 HG2 GLU 113 - H LEU 362 far 0 99 0 - 7.3-13.1 HG3 GLN 64 - H LEU 362 far 0 71 0 - 7.4-13.7 QB GLU 90 - H LEU 62 far 0 93 0 - 9.3-11.9 Violated in 15 structures by 0.40 A. Peak 881 from n15no.peaks (2.12, 8.12, 116.72 ppm; 5.03 A increased from 4.02 A): 3 out of 18 assignments used, quality = 1.00: QB GLN 59 + H LEU 62 OK 99 99 100 100 3.4-5.2 2.5/877=94, 2214=92...(10) HB2 GLU 60 + H LEU 62 OK 63 98 65 99 4.9-6.2 891/177=86, 2250/175=65...(7) HB2 PRO 112 + H LEU 62 OK 39 85 48 98 4.4-6.6 8210/888=76, 3792/889=60...(9) QB GLN 59 - H LEU 362 lone 7 99 43 16 2.5-9.5 2214=6, 2275/4.6=6, 2213/173=3 HB2 GLU 60 - H LEU 362 far 2 98 3 - 3.3-12.8 HB3 GLN 64 - H LEU 62 far 0 73 0 - 5.9-7.6 HB2 PRO 112 - H LEU 362 far 0 85 0 - 6.3-10.8 HG3 PRO 97 - H LEU 362 far 0 89 0 - 7.3-18.5 QG GLU 90 - H LEU 362 far 0 76 0 - 7.7-16.9 QB GLU 67 - H LEU 62 far 0 100 0 - 8.1-9.3 QB GLU 85 - H LEU 362 far 0 99 0 - 8.5-15.1 QB GLU 67 - H LEU 362 far 0 100 0 - 8.9-13.8 HB3 GLN 64 - H LEU 362 far 0 73 0 - 9.2-15.4 QB GLU 114 - H LEU 62 far 0 100 0 - 9.2-12.8 QB GLU 85 - H LEU 62 far 0 99 0 - 9.6-11.6 QB GLU 114 - H LEU 362 far 0 100 0 - 9.9-16.2 HG3 PRO 97 - H LEU 62 far 0 89 0 - 10.0-13.7 HG2 PRO 109 - H LEU 62 far 0 97 0 - 10.0-13.6 Violated in 0 structures by 0.00 A. Peak 882 from n15no.peaks (1.90, 8.12, 116.72 ppm; 3.10 A): 1 out of 9 assignments used, quality = 0.99: QB ALA 61 + H LEU 62 OK 99 100 100 99 2.1-2.8 1670=86, 2.9/177=49...(17) QB ALA 61 - H LEU 362 far 5 100 5 - 2.0-8.5 HB3 PRO 112 - H LEU 62 far 0 97 0 - 4.5-7.0 HB3 GLU 113 - H LEU 62 far 0 81 0 - 5.7-11.5 HG LEU 96 - H LEU 62 far 0 76 0 - 5.7-9.7 HG LEU 96 - H LEU 362 far 0 76 0 - 6.6-14.4 HB3 GLU 113 - H LEU 362 far 0 81 0 - 7.2-13.7 HB3 PRO 112 - H LEU 362 far 0 97 0 - 7.7-10.8 HB3 PRO 109 - H LEU 62 far 0 97 0 - 9.8-13.0 Violated in 1 structures by 0.01 A. Peak 883 from n15no.peaks (1.76, 8.12, 116.72 ppm; 3.17 A): 1 out of 9 assignments used, quality = 0.98: HB2 LEU 62 + H LEU 62 OK 98 99 100 99 2.1-2.6 1.8/885=55, 3.0/884=50...(12) HB2 LEU 62 - H LEU 362 far 0 99 0 - 3.9-8.0 QD LYS 80 - H LEU 362 far 0 87 0 - 6.7-16.9 QB ARG 48 - H LEU 362 far 0 76 0 - 7.7-18.0 QB LEU 84 - H LEU 62 far 0 100 0 - 8.6-10.2 HG LEU 89 - H LEU 62 far 0 63 0 - 8.8-12.5 QB LEU 84 - H LEU 362 far 0 100 0 - 9.3-14.2 HG3 PRO 109 - H LEU 62 far 0 97 0 - 9.4-13.5 HG LEU 89 - H LEU 362 far 0 63 0 - 9.8-16.5 Violated in 3 structures by 0.04 A. Peak 884 from n15no.peaks (1.39, 8.12, 116.72 ppm; 3.15 A): 1 out of 6 assignments used, quality = 0.52: HG LEU 62 + H LEU 62 OK 52 100 53 99 2.2-4.6 3.0/883=50, 2.1/889=47...(15) QB ALA 115 - H LEU 62 far 0 95 0 - 5.5-9.0 HG LEU 62 - H LEU 362 far 0 100 0 - 5.8-9.5 HB3 LEU 93 - H LEU 62 far 0 76 0 - 6.8-12.4 HB3 LEU 93 - H LEU 362 far 0 76 0 - 6.9-18.8 QB ALA 115 - H LEU 362 far 0 95 0 - 8.0-12.8 Violated in 12 structures by 0.56 A. Peak 885 from n15no.peaks (1.33, 8.12, 116.72 ppm; 3.69 A increased from 3.28 A): 1 out of 5 assignments used, quality = 0.90: HB3 LEU 62 + H LEU 62 OK 90 90 100 100 2.1-3.7 1.8/883=86, 4.0=77...(13) HB3 LEU 62 - H LEU 362 far 0 90 0 - 4.5-9.1 HB3 LEU 65 - H LEU 62 far 0 85 0 - 5.0-7.3 HB3 LEU 89 - H LEU 62 far 0 100 0 - 7.1-10.9 HB3 LEU 65 - H LEU 362 far 0 85 0 - 7.7-13.8 Violated in 0 structures by 0.00 A. Peak 886 from n15no.peaks (0.91, 8.12, 116.72 ppm; 5.50 A increased from 4.76 A): 1 out of 12 assignments used, quality = 0.98: QG1 VAL 88 + H LEU 62 OK 98 98 100 100 3.8-5.5 2262/888=89, 2288/884=81...(13) HB3 LEU 96 - H LEU 62 far 0 100 0 - 6.2-11.0 QG2 ILE 100 - H LEU 62 far 0 90 0 - 6.3-10.3 HB3 LEU 96 - H LEU 362 far 0 100 0 - 6.7-16.0 QD1 LEU 93 - H LEU 62 far 0 85 0 - 6.9-11.1 QG1 VAL 88 - H LEU 362 far 0 98 0 - 7.0-10.5 QG2 ILE 100 - H LEU 362 far 0 90 0 - 7.6-14.1 QD1 LEU 93 - H LEU 362 far 0 85 0 - 8.5-15.2 QD1 LEU 118 - H LEU 62 far 0 90 0 - 8.6-11.7 QD2 LEU 118 - H LEU 62 far 0 100 0 - 9.2-12.4 QD2 LEU 118 - H LEU 362 far 0 100 0 - 9.6-15.6 QD1 LEU 118 - H LEU 362 far 0 90 0 - 9.7-15.6 Violated in 1 structures by 0.00 A. Peak 887 from n15no.peaks (0.76, 8.12, 116.72 ppm; 4.60 A): 1 out of 6 assignments used, quality = 0.96: QD1 LEU 65 + H LEU 62 OK 96 96 100 100 2.3-4.9 2261/888=67, 1598/882=67...(25) QD1 LEU 65 - H LEU 362 far 5 96 5 - 4.6-8.9 QD2 LEU 89 - H LEU 62 far 0 63 0 - 6.1-9.0 QD2 LEU 89 - H LEU 362 far 0 63 0 - 7.9-12.6 QD1 LEU 87 - H LEU 62 far 0 68 0 - 8.4-10.5 QD1 LEU 87 - H LEU 362 far 0 68 0 - 9.5-14.9 Violated in 3 structures by 0.04 A. Peak 888 from n15no.peaks (0.29, 8.12, 116.72 ppm; 3.96 A increased from 3.73 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 62 + H LEU 62 OK 100 100 100 100 2.5-4.1 2.1/884=87, 4.3=76...(24) QD2 LEU 62 - H LEU 362 far 0 100 0 - 4.6-7.3 Violated in 4 structures by 0.05 A. Peak 889 from n15no.peaks (0.49, 8.12, 116.72 ppm; 3.84 A): 1 out of 2 assignments used, quality = 0.98: QD1 LEU 62 + H LEU 62 OK 98 98 100 100 1.3-3.7 2.1/884=84, 4.3=69...(20) QD1 LEU 62 - H LEU 362 far 15 98 15 - 2.9-6.9 Violated in 3 structures by 0.02 A. Peak 890 from n15no.peaks (2.38, 7.79, 121.29 ppm; 4.30 A increased from 4.05 A): 2 out of 9 assignments used, quality = 0.88: HG2 GLU 60 + H ALA 61 OK 72 73 100 98 2.0-4.6 3.0/891=73, 2227/3.6=51...(8) HG3 GLU 60 + H ALA 61 OK 56 63 93 96 1.9-5.1 3.0/891=73, 5.1/172=47...(7) HB2 PRO 58 - H ALA 61 far 2 97 3 - 4.8-6.7 HG2 GLU 60 - H ALA 361 far 2 73 3 - 4.5-13.3 HG3 GLU 60 - H ALA 361 far 0 63 0 - 5.3-14.8 HB2 PRO 58 - H ALA 361 far 0 97 0 - 6.2-12.7 HG2 GLN 101 - H ALA 61 far 0 99 0 - 8.6-13.1 HG2 GLU 67 - H ALA 61 far 0 99 0 - 9.6-11.3 HG2 GLU 67 - H ALA 361 far 0 99 0 - 9.7-18.3 Violated in 1 structures by 0.01 A. Peak 891 from n15no.peaks (2.12, 7.79, 121.29 ppm; 3.65 A increased from 3.44 A): 1 out of 13 assignments used, quality = 0.98: HB2 GLU 60 + H ALA 61 OK 98 100 100 98 2.1-4.0 2249=63, 2250/172=53...(10) QB GLN 59 - H ALA 61 far 17 95 18 - 4.0-5.1 QB GLN 59 - H ALA 361 far 14 95 15 - 2.1-9.6 HB2 GLU 60 - H ALA 361 far 2 100 3 - 3.4-13.9 HB3 GLN 64 - H ALA 61 far 0 87 0 - 5.6-8.1 HG3 PRO 97 - H ALA 361 far 0 76 0 - 6.3-17.0 HB2 PRO 112 - H ALA 61 far 0 71 0 - 6.8-9.0 HB3 GLN 64 - H ALA 361 far 0 87 0 - 7.0-16.0 HB2 PRO 112 - H ALA 361 far 0 71 0 - 7.1-12.6 QB GLU 67 - H ALA 361 far 0 100 0 - 7.3-15.3 HG3 PRO 97 - H ALA 61 far 0 76 0 - 8.4-12.1 QB GLU 67 - H ALA 61 far 0 100 0 - 8.8-10.4 QB GLU 85 - H ALA 361 far 0 100 0 - 9.2-17.0 Violated in 1 structures by 0.01 A. Peak 892 from n15no.peaks (1.90, 7.79, 121.29 ppm; 2.95 A): 1 out of 9 assignments used, quality = 1.00: QB ALA 61 + H ALA 61 OK 100 100 100 100 2.0-2.3 2.9=100 QB ALA 61 - H ALA 361 far 2 100 3 - 2.6-8.6 HG LEU 96 - H ALA 61 far 0 76 0 - 5.4-9.4 HB3 PRO 112 - H ALA 61 far 0 97 0 - 5.8-9.3 HG LEU 96 - H ALA 361 far 0 76 0 - 6.4-13.5 HB3 GLU 113 - H ALA 61 far 0 81 0 - 7.0-13.3 HB3 PRO 112 - H ALA 361 far 0 97 0 - 8.3-12.7 HB3 GLU 113 - H ALA 361 far 0 81 0 - 8.5-15.2 HB2 LYS 80 - H ALA 361 far 0 73 0 - 9.4-21.0 Violated in 0 structures by 0.00 A. Peak 893 from n15no.peaks (1.43, 7.79, 121.29 ppm; 3.96 A): 0 out of 4 assignments used, quality = 0.00: QB ALA 55 - H ALA 61 far 0 100 0 - 6.1-9.9 QB ALA 55 - H ALA 361 far 0 100 0 - 6.3-12.7 QB ALA 115 - H ALA 61 far 0 63 0 - 7.0-10.0 QB ALA 115 - H ALA 361 far 0 63 0 - 8.3-13.9 Violated in 20 structures by 3.26 A. Peak 894 from n15no.peaks (1.30, 7.79, 121.29 ppm; 4.57 A increased from 3.85 A): 1 out of 6 assignments used, quality = 0.94: QG2 THR 56 + H ALA 61 OK 94 95 100 100 2.7-4.8 1600/2.9=83, 2465/891=67...(8) HB3 LEU 62 - H ALA 61 far 9 87 10 - 4.2-6.4 QG2 THR 56 - H ALA 361 far 2 95 3 - 4.3-12.5 HB3 LEU 62 - H ALA 361 far 2 87 3 - 4.8-10.4 HG3 GLN 91 - H ALA 61 far 0 89 0 - 7.1-10.8 HG3 GLN 91 - H ALA 361 far 0 89 0 - 7.3-14.2 Violated in 1 structures by 0.01 A. Peak 895 from n15no.peaks (2.72, 7.73, 121.10 ppm; 4.90 A): 1 out of 4 assignments used, quality = 0.99: HG2 GLN 64 + H ALA 63 OK 99 100 100 99 2.7-4.8 907/180=86, 2326/900=79...(4) HG2 GLN 64 - H ALA 363 far 2 100 3 - 4.5-13.7 HB3 ASP 120 - H ALA 363 far 0 100 0 - 6.3-18.7 HB3 ASP 120 - H ALA 63 far 0 100 0 - 9.0-14.7 Violated in 1 structures by 0.01 A. Peak 896 from n15no.peaks (2.45, 7.73, 121.10 ppm; 4.49 A): 1 out of 5 assignments used, quality = 0.21: HG2 GLU 113 + H ALA 63 OK 21 92 28 84 3.2-11.1 3841/2.9=53, 3833/904=32...(5) HG3 GLN 59 - H ALA 63 far 12 100 13 - 4.7-8.2 HG3 GLN 59 - H ALA 363 far 10 100 10 - 2.3-11.3 HG2 GLU 113 - H ALA 363 far 0 92 0 - 5.3-14.0 QB GLU 90 - H ALA 363 far 0 81 0 - 5.8-16.6 Violated in 19 structures by 6.15 A. Peak 897 from n15no.peaks (2.12, 7.73, 121.10 ppm; 4.06 A): 1 out of 17 assignments used, quality = 0.29: QB GLN 59 + H ALA 63 OK 29 99 43 69 3.3-6.0 2214/176=40, 2213/178=26...(4) QB GLN 59 - H ALA 363 far 5 99 5 - 1.6-11.5 HB2 PRO 112 - H ALA 363 far 0 85 0 - 4.8-11.1 HB2 GLU 60 - H ALA 363 far 0 98 0 - 4.9-13.4 HB2 GLU 60 - H ALA 63 far 0 98 0 - 5.1-6.7 HB3 GLN 64 - H ALA 63 far 0 73 0 - 5.2-6.3 HB2 PRO 112 - H ALA 63 far 0 85 0 - 5.2-8.6 QB GLU 67 - H ALA 63 far 0 100 0 - 5.8-7.5 HB3 GLN 64 - H ALA 363 far 0 73 0 - 6.8-15.8 QG GLU 90 - H ALA 363 far 0 76 0 - 7.5-17.7 QB GLU 114 - H ALA 363 far 0 100 0 - 7.6-17.0 HG3 PRO 97 - H ALA 363 far 0 89 0 - 8.3-20.5 QB GLU 67 - H ALA 363 far 0 100 0 - 8.4-15.2 QB GLU 114 - H ALA 63 far 0 100 0 - 8.6-14.8 QB GLU 85 - H ALA 363 far 0 99 0 - 9.2-16.6 QB GLU 85 - H ALA 63 far 0 99 0 - 9.4-11.1 HB2 LEU 118 - H ALA 363 far 0 100 0 - 9.7-20.1 Violated in 20 structures by 1.27 A. Peak 899 from n15no.peaks (1.76, 7.73, 121.10 ppm; 3.45 A): 1 out of 9 assignments used, quality = 0.94: HB2 LEU 62 + H ALA 63 OK 94 99 98 97 2.6-3.9 1878=57, 1.8/901=56...(7) HB2 LEU 62 - H ALA 363 far 0 99 0 - 4.7-10.1 QB ARG 48 - H ALA 363 far 0 76 0 - 5.4-18.7 QD LYS 80 - H ALA 363 far 0 87 0 - 6.8-16.8 QB LEU 84 - H ALA 63 far 0 100 0 - 8.1-9.1 QD LYS 80 - H ALA 63 far 0 87 0 - 9.2-12.8 QB LEU 84 - H ALA 363 far 0 100 0 - 9.5-15.2 HG LEU 89 - H ALA 63 far 0 63 0 - 9.6-13.3 HG3 PRO 109 - H ALA 363 far 0 97 0 - 9.8-19.9 Violated in 3 structures by 0.06 A. Peak 900 from n15no.peaks (1.56, 7.73, 121.10 ppm; 2.72 A): 1 out of 7 assignments used, quality = 0.87: QB ALA 63 + H ALA 63 OK 87 95 100 92 2.0-2.4 2.9=80, 911/180=34...(6) QB ALA 63 - H ALA 363 far 2 95 3 - 3.0-9.6 QG ARG 66 - H ALA 63 far 0 60 0 - 3.7-5.3 QG ARG 66 - H ALA 363 far 0 60 0 - 5.5-12.0 HB2 LEU 96 - H ALA 363 far 0 87 0 - 8.4-18.9 HB2 LEU 96 - H ALA 63 far 0 87 0 - 9.0-13.6 HG12 ILE 100 - H ALA 363 far 0 92 0 - 9.8-20.1 Violated in 0 structures by 0.00 A. Peak 901 from n15no.peaks (1.32, 7.73, 121.10 ppm; 4.01 A increased from 3.57 A): 1 out of 6 assignments used, quality = 0.98: HB3 LEU 62 + H ALA 63 OK 98 98 100 100 2.7-4.3 1.8/899=89, 2296=66...(8) HB3 LEU 62 - H ALA 363 far 2 98 3 - 4.5-11.4 HB3 LEU 65 - H ALA 63 far 0 68 0 - 5.2-6.9 HB3 LEU 65 - H ALA 363 far 0 68 0 - 5.8-14.0 HB3 LEU 89 - H ALA 63 far 0 97 0 - 8.5-11.7 HB3 LEU 89 - H ALA 363 far 0 97 0 - 9.4-16.6 Violated in 3 structures by 0.03 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; 5.01 A increased from 4.45 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 62 + H ALA 63 OK 99 99 100 100 2.0-4.9 3.1/899=90, 779/3.6=87...(15) QD2 LEU 62 - H ALA 363 far 15 99 15 - 3.7-7.5 Violated in 0 structures by 0.00 A. Peak 905 from n15no.peaks (0.49, 7.73, 121.10 ppm; 5.00 A increased from 4.44 A): 1 out of 2 assignments used, quality = 0.98: QD1 LEU 62 + H ALA 63 OK 98 98 100 100 2.5-5.3 3.1/899=90, 8311=87...(12) QD1 LEU 62 - H ALA 363 poor 15 98 23 70 1.8-8.4 8300/8205=38...(7) Violated in 3 structures by 0.03 A. Peak 906 from n15no.peaks (0.74, 7.73, 121.10 ppm; 4.95 A): 1 out of 8 assignments used, quality = 0.84: QD1 LEU 65 + H ALA 63 OK 84 90 95 98 3.2-5.3 2368/3.6=58, 2361/904=52...(9) QD1 LEU 65 - H ALA 363 poor 18 90 20 - 4.4-9.7 QD2 LEU 89 - H ALA 63 far 0 100 0 - 6.4-10.4 QD1 LEU 87 - H ALA 363 far 0 100 0 - 7.4-15.1 QD1 LEU 87 - H ALA 63 far 0 100 0 - 8.1-9.9 QD2 LEU 89 - H ALA 363 far 0 100 0 - 8.4-13.4 QD2 LEU 45 - H ALA 363 far 0 99 0 - 9.6-20.4 QD1 LEU 84 - H ALA 63 far 0 100 0 - 9.7-10.7 Violated in 4 structures by 0.12 A. Peak 907 from n15no.peaks (2.72, 8.13, 118.48 ppm; 3.45 A): 1 out of 3 assignments used, quality = 1.00: HG2 GLN 64 + H GLN 64 OK 100 100 100 100 1.3-2.7 2339=99, 1.8/908=70...(12) HB3 ASP 120 - H GLN 364 far 0 100 0 - 4.8-20.0 HG2 GLN 64 - H GLN 364 far 0 100 0 - 5.0-15.8 Violated in 1 structures by 0.00 A. Peak 908 from n15no.peaks (2.48, 8.13, 118.48 ppm; 3.51 A): 1 out of 9 assignments used, quality = 1.00: HG3 GLN 64 + H GLN 64 OK 100 100 100 100 1.4-3.4 2351=92, 1.8/907=74...(10) HG3 GLN 59 - H GLN 364 far 2 63 3 - 3.9-12.6 HG2 GLU 113 - H GLN 364 far 0 96 0 - 4.4-16.0 HG3 GLN 64 - H GLN 364 far 0 100 0 - 4.6-17.3 HG2 GLN 59 - H GLN 364 far 0 71 0 - 4.7-13.7 HG2 GLU 113 - H GLN 64 far 0 96 0 - 4.7-12.9 HG2 GLN 59 - H GLN 64 far 0 71 0 - 6.1-10.9 HG3 GLN 59 - H GLN 64 far 0 63 0 - 6.3-10.9 QB GLU 90 - H GLN 364 far 0 99 0 - 7.3-17.7 Violated in 0 structures by 0.00 A. Peak 909 from n15no.peaks (2.29, 8.13, 118.48 ppm; 3.39 A increased from 3.19 A): 1 out of 9 assignments used, quality = 1.00: HB2 GLN 64 + H GLN 64 OK 100 100 100 100 2.6-3.3 2343=81, 1.8/2347=65...(10) QG GLU 54 - H GLN 364 far 2 78 3 - 3.8-18.0 HB2 GLN 64 - H GLN 364 far 0 100 0 - 6.3-16.6 HG2 PRO 58 - H GLN 364 far 0 71 0 - 7.0-16.9 HG3 GLU 114 - H GLN 364 far 0 90 0 - 7.4-19.6 HB VAL 119 - H GLN 364 far 0 90 0 - 7.5-19.0 QG GLU 125 - H GLN 364 far 0 87 0 - 8.5-25.9 HG2 PRO 58 - H GLN 64 far 0 71 0 - 8.5-12.6 HG3 GLU 85 - H GLN 364 far 0 65 0 - 9.3-21.1 Violated in 1 structures by 0.01 A. Peak 910 from n15no.peaks (2.14, 8.13, 118.48 ppm; 3.63 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 3.0-3.6 2347=100, 1.8/909=79...(11) QG GLU 53 - H GLN 364 far 7 90 8 - 2.1-17.1 HB2 GLU 60 - H GLN 364 far 2 97 3 - 3.7-15.3 QB GLU 67 - H GLN 64 far 2 92 3 - 4.1-5.6 QB GLN 59 - H GLN 364 far 2 65 3 - 3.9-13.0 QB GLN 59 - H GLN 64 far 0 65 0 - 4.4-8.0 QG GLU 53 - H GLN 64 far 0 90 0 - 4.6-10.4 HB2 GLU 60 - H GLN 64 far 0 97 0 - 5.1-7.4 HB2 LEU 68 - H GLN 64 far 0 68 0 - 6.3-9.7 HB3 GLN 64 - H GLN 364 far 0 100 0 - 7.0-18.2 QB GLU 67 - H GLN 364 far 0 92 0 - 7.0-17.3 QB GLU 114 - H GLN 364 far 0 76 0 - 7.4-18.7 QB GLU 85 - H GLN 364 far 0 93 0 - 7.5-17.4 QG GLU 90 - H GLN 364 far 0 100 0 - 8.7-19.0 HB2 LEU 118 - H GLN 364 far 0 90 0 - 9.3-22.6 HB2 LEU 68 - H GLN 364 far 0 68 0 - 10.0-20.1 Violated in 0 structures by 0.00 A. Peak 911 from n15no.peaks (1.56, 8.13, 118.48 ppm; 3.09 A): 1 out of 2 assignments used, quality = 0.99: QB ALA 63 + H GLN 64 OK 99 99 100 100 1.6-2.9 1697=98, 900/180=49...(10) QB ALA 63 - H GLN 364 far 2 99 3 - 2.7-11.4 Violated in 0 structures by 0.00 A. Peak 912 from n15no.peaks (2.73, 7.65, 110.83 ppm; 3.37 A): 1 out of 3 assignments used, quality = 0.95: HG2 GLN 64 + HE21 GLN 64 OK 95 100 100 95 2.1-3.6 3.5=88, 2339/188=31...(5) HB3 ASP 120 - HE21 GLN 364 far 10 97 10 - 1.9-22.8 HG2 GLN 64 - HE21 GLN 364 far 0 100 0 - 6.8-16.2 Violated in 2 structures by 0.03 A. Peak 913 from n15no.peaks (2.47, 7.65, 110.83 ppm; 3.65 A): 1 out of 6 assignments used, quality = 0.97: HG3 GLN 64 + HE21 GLN 64 OK 97 97 100 100 2.2-3.6 3.5=100 HG3 GLN 59 - HE21 GLN 364 far 2 78 3 - 3.3-14.7 HG3 GLN 59 - HE21 GLN 64 far 0 78 0 - 6.2-10.6 HG2 GLU 113 - HE21 GLN 64 far 0 99 0 - 7.3-15.0 HG2 GLU 113 - HE21 GLN 364 far 0 99 0 - 7.3-18.8 HG3 GLN 64 - HE21 GLN 364 far 0 97 0 - 7.6-17.8 Violated in 0 structures by 0.00 A. Peak 914 from n15no.peaks (2.37, 7.65, 110.83 ppm; 3.84 A increased from 3.61 A): 1 out of 8 assignments used, quality = 0.93: HG3 GLU 60 + HE21 GLN 64 OK 93 93 100 99 1.8-4.3 2238=72, 1.8/2242=69...(9) HG3 GLU 60 - HE21 GLN 364 far 0 93 0 - 4.8-15.0 HB2 PRO 58 - HE21 GLN 364 far 0 71 0 - 6.1-17.1 HG2 GLU 67 - HE21 GLN 64 far 0 99 0 - 7.2-8.6 HG2 GLU 67 - HE21 GLN 364 far 0 99 0 - 7.5-21.0 HG2 GLU 114 - HE21 GLN 364 far 0 78 0 - 8.8-23.0 HB2 PRO 58 - HE21 GLN 64 far 0 71 0 - 9.0-11.5 QG GLU 99 - HE21 GLN 364 far 0 57 0 - 9.6-21.9 Violated in 1 structures by 0.03 A. Peak 915 from n15no.peaks (2.14, 7.65, 110.83 ppm; 4.56 A increased from 4.05 A): 2 out of 14 assignments used, quality = 1.00: HB3 GLN 64 + HE21 GLN 64 OK 97 100 98 100 3.9-4.6 4.6=98, 3.0/912=84...(6) HB2 GLU 60 + HE21 GLN 64 OK 92 97 95 100 3.3-5.2 1.8/916=79, 3.0/914=76...(10) QG GLU 53 - HE21 GLN 64 poor 15 90 30 56 2.5-8.9 2078/919=48, 2103/185=9 HB2 GLU 60 - HE21 GLN 364 far 5 97 5 - 4.7-15.0 QG GLU 53 - HE21 GLN 364 far 5 90 5 - 2.5-15.6 QB GLU 67 - HE21 GLN 364 far 2 92 3 - 4.7-18.6 QB GLN 59 - HE21 GLN 364 far 0 65 0 - 5.2-14.4 QB GLN 59 - HE21 GLN 64 far 0 65 0 - 5.3-8.0 QB GLU 67 - HE21 GLN 64 far 0 92 0 - 6.7-7.9 HB3 GLN 64 - HE21 GLN 364 far 0 100 0 - 7.2-18.9 QB GLU 114 - HE21 GLN 364 far 0 76 0 - 7.6-20.5 HB2 LEU 118 - HE21 GLN 364 far 0 90 0 - 8.1-24.3 HB2 LEU 68 - HE21 GLN 64 far 0 68 0 - 8.7-12.9 QB GLU 85 - HE21 GLN 364 far 0 93 0 - 9.3-20.5 Violated in 0 structures by 0.00 A. Peak 916 from n15no.peaks (2.01, 7.65, 110.83 ppm; 4.53 A increased from 4.27 A): 1 out of 13 assignments used, quality = 1.00: HB3 GLU 60 + HE21 GLN 64 OK 100 100 100 100 1.7-4.7 3.0/914=76, 3.0/2242=72...(9) QB GLU 54 - HE21 GLN 364 far 7 97 8 - 3.8-18.1 HB2 GLU 81 - HE21 GLN 364 far 2 99 3 - 5.1-20.5 HB3 GLU 60 - HE21 GLN 364 far 0 100 0 - 6.4-16.6 HB2 GLU 113 - HE21 GLN 364 far 0 97 0 - 7.2-20.7 QB ARG 70 - HE21 GLN 364 far 0 63 0 - 8.1-22.7 QG PRO 75 - HE21 GLN 364 far 0 83 0 - 8.3-22.9 HB2 PRO 109 - HE21 GLN 364 far 0 90 0 - 8.7-22.7 QB GLU 54 - HE21 GLN 64 far 0 97 0 - 9.0-12.5 HB3 PRO 97 - HE21 GLN 64 far 0 63 0 - 9.1-19.5 HB3 PRO 97 - HE21 GLN 364 far 0 63 0 - 9.2-22.1 QB GLN 82 - HE21 GLN 364 far 0 99 0 - 9.8-24.0 HB2 GLU 113 - HE21 GLN 64 far 0 97 0 - 9.9-16.9 Violated in 3 structures by 0.02 A. Peak 917 from n15no.peaks (1.55, 7.65, 110.83 ppm; 4.77 A): 1 out of 7 assignments used, quality = 0.98: QB ALA 63 + HE21 GLN 64 OK 98 100 100 98 2.7-5.0 2321/3.5=69, 1697/188=69...(4) QB ALA 117 - HE21 GLN 364 far 7 65 10 - 3.2-17.6 QB ALA 63 - HE21 GLN 364 far 5 100 5 - 2.9-12.3 HG3 ARG 70 - HE21 GLN 364 far 0 81 0 - 9.7-25.8 HG12 ILE 100 - HE21 GLN 364 far 0 63 0 - 9.7-22.3 QB ALA 117 - HE21 GLN 64 far 0 65 0 - 9.7-14.6 HB2 LEU 96 - HE21 GLN 64 far 0 100 0 - 9.8-16.8 Violated in 1 structures by 0.02 A. Peak 918 from n15no.peaks (1.44, 7.65, 110.83 ppm; 5.02 A): 0 out of 3 assignments used, quality = 0.00: QB ALA 55 - HE21 GLN 364 far 7 99 8 - 4.3-14.4 QB ALA 55 - HE21 GLN 64 far 0 99 0 - 6.1-9.3 HB3 LEU 118 - HE21 GLN 364 far 0 68 0 - 8.4-24.5 Violated in 19 structures by 2.96 A. Peak 919 from n15no.peaks (1.28, 7.65, 110.83 ppm; 4.51 A): 1 out of 4 assignments used, quality = 1.00: QG2 THR 56 + HE21 GLN 64 OK 100 100 100 100 2.7-4.7 1770/1.7=75, 1772=71...(8) QG2 THR 56 - HE21 GLN 364 far 5 100 5 - 1.7-15.1 HG3 GLN 91 - HE21 GLN 64 far 0 100 0 - 8.0-12.7 HG3 GLN 91 - HE21 GLN 364 far 0 100 0 - 8.4-16.7 Violated in 2 structures by 0.02 A. Peak 920 from n15no.peaks (1.02, 7.65, 110.83 ppm; 5.08 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 68 - HE21 GLN 64 far 0 73 0 - 5.9-8.1 QD1 LEU 68 - HE21 GLN 364 far 0 73 0 - 7.1-17.1 Violated in 20 structures by 1.64 A. Peak 921 from n15no.peaks (2.73, 6.87, 110.81 ppm; 3.91 A increased from 3.68 A): 1 out of 3 assignments used, quality = 1.00: HG2 GLN 64 + HE22 GLN 64 OK 100 100 100 100 2.5-3.7 3.5=100 HB3 ASP 120 - HE22 GLN 364 far 14 97 15 - 2.3-22.5 HG2 GLN 64 - HE22 GLN 364 far 0 100 0 - 5.2-17.3 Violated in 0 structures by 0.00 A. Peak 922 from n15no.peaks (2.47, 6.87, 110.81 ppm; 3.87 A): 1 out of 7 assignments used, quality = 0.97: HG3 GLN 64 + HE22 GLN 64 OK 97 97 100 100 2.4-3.9 3.5=100 HG3 GLN 59 - HE22 GLN 364 far 2 78 3 - 4.0-15.2 HG3 GLN 59 - HE22 GLN 64 far 0 78 0 - 6.6-12.0 HG3 GLN 64 - HE22 GLN 364 far 0 97 0 - 6.8-18.9 HG2 GLU 113 - HE22 GLN 64 far 0 99 0 - 7.4-16.5 HG2 GLU 113 - HE22 GLN 364 far 0 99 0 - 8.8-20.0 QG GLN 82 - HE22 GLN 364 far 0 68 0 - 9.6-25.5 Violated in 2 structures by 0.00 A. Peak 923 from n15no.peaks (2.38, 6.87, 110.81 ppm; 4.80 A increased from 3.84 A): 1 out of 7 assignments used, quality = 0.81: HG3 GLU 60 + HE22 GLN 64 OK 81 81 100 100 2.6-4.8 914/1.7=95, 2237=81...(9) HG3 GLU 60 - HE22 GLN 364 far 0 81 0 - 5.5-16.4 HG2 GLU 67 - HE22 GLN 364 far 0 100 0 - 6.5-22.5 HG2 GLU 67 - HE22 GLN 64 far 0 100 0 - 6.9-8.5 HB2 PRO 58 - HE22 GLN 364 far 0 87 0 - 7.0-18.7 HB2 PRO 58 - HE22 GLN 64 far 0 87 0 - 9.3-12.0 HG2 GLU 114 - HE22 GLN 364 far 0 92 0 - 9.5-24.7 Violated in 0 structures by 0.00 A. Peak 924 from n15no.peaks (2.14, 6.87, 110.81 ppm; 4.89 A increased from 4.35 A): 2 out of 15 assignments used, quality = 1.00: HB3 GLN 64 + HE22 GLN 64 OK 100 100 100 100 4.2-5.1 4.6=100 HB2 GLU 60 + HE22 GLN 64 OK 70 97 73 100 3.8-5.6 1.8/925=71, 3.0/2237=69...(8) QG GLU 53 - HE22 GLN 64 poor 15 90 30 56 2.9-7.5 2078/1770=53, 915/1.7=6 QB GLU 67 - HE22 GLN 364 far 5 92 5 - 4.0-20.0 QG GLU 53 - HE22 GLN 364 far 5 90 5 - 2.4-16.2 HB2 GLU 60 - HE22 GLN 364 far 2 97 3 - 5.3-16.5 QB GLN 59 - HE22 GLN 64 far 2 65 3 - 5.1-8.8 QB GLN 59 - HE22 GLN 364 far 2 65 3 - 5.5-13.2 HB3 GLN 64 - HE22 GLN 364 far 0 100 0 - 5.9-20.0 QB GLU 67 - HE22 GLN 64 far 0 92 0 - 6.2-8.4 QB GLU 114 - HE22 GLN 364 far 0 76 0 - 7.8-21.7 HB2 LEU 118 - HE22 GLN 364 far 0 90 0 - 7.8-25.1 QB GLU 85 - HE22 GLN 364 far 0 93 0 - 8.0-21.7 HB2 LEU 68 - HE22 GLN 364 far 0 68 0 - 9.0-22.9 HB2 LEU 68 - HE22 GLN 64 far 0 68 0 - 9.1-12.4 Violated in 0 structures by 0.00 A. Peak 925 from n15no.peaks (2.03, 6.87, 110.81 ppm; 5.27 A increased from 4.44 A): 1 out of 11 assignments used, quality = 0.76: HB3 GLU 60 + HE22 GLN 64 OK 76 76 100 100 2.1-5.5 3.0/2237=78, ~914=68...(8) QB GLU 54 - HE22 GLN 364 far 15 97 15 - 3.0-17.0 HB2 GLU 81 - HE22 GLN 364 far 2 93 3 - 4.2-21.8 HB3 GLU 60 - HE22 GLN 364 far 0 76 0 - 6.8-17.1 HG LEU 68 - HE22 GLN 64 far 0 96 0 - 8.1-11.4 HB2 GLU 113 - HE22 GLN 364 far 0 97 0 - 8.1-22.1 HG LEU 68 - HE22 GLN 364 far 0 96 0 - 9.0-24.2 QB GLN 82 - HE22 GLN 364 far 0 60 0 - 9.2-25.1 QB GLU 54 - HE22 GLN 64 far 0 97 0 - 9.5-11.5 HB3 PRO 97 - HE22 GLN 64 far 0 99 0 - 9.6-18.1 HB2 GLU 113 - HE22 GLN 64 far 0 97 0 - 10.0-18.4 Violated in 6 structures by 0.02 A. Peak 926 from n15no.peaks (1.55, 6.87, 110.81 ppm; 5.50 A increased from 4.82 A): 1 out of 6 assignments used, quality = 1.00: QB ALA 63 + HE22 GLN 64 OK 100 100 100 100 3.0-5.7 917/1.7=95, 2321/3.5=84...(4) QB ALA 63 - HE22 GLN 364 far 10 100 10 - 1.4-13.3 QB ALA 117 - HE22 GLN 364 far 7 65 10 - 2.6-17.9 QB ALA 117 - HE22 GLN 64 far 0 65 0 - 9.5-15.5 HG12 ILE 100 - HE22 GLN 364 far 0 63 0 - 9.5-20.7 HG3 ARG 70 - HE22 GLN 364 far 0 81 0 - 9.8-27.4 Violated in 3 structures by 0.03 A. Peak 927 from n15no.peaks (1.45, 6.87, 110.81 ppm; 4.99 A): 0 out of 3 assignments used, quality = 0.00: QB ALA 55 - HE22 GLN 364 far 7 95 8 - 3.3-15.1 QB ALA 55 - HE22 GLN 64 far 0 95 0 - 6.0-8.5 HB3 LEU 118 - HE22 GLN 364 far 0 83 0 - 8.3-25.6 Violated in 19 structures by 2.77 A. Peak 928 from n15no.peaks (1.28, 6.87, 110.81 ppm; 4.76 A increased from 4.48 A): 1 out of 4 assignments used, quality = 1.00: QG2 THR 56 + HE22 GLN 64 OK 100 100 100 100 2.8-4.7 1770=99, 919/1.7=85...(7) QG2 THR 56 - HE22 GLN 364 far 5 100 5 - 2.2-16.0 HG3 GLN 91 - HE22 GLN 64 far 0 100 0 - 8.0-13.2 HG3 GLN 91 - HE22 GLN 364 far 0 100 0 - 9.9-18.2 Violated in 1 structures by 0.00 A. Peak 929 from n15no.peaks (1.03, 6.87, 110.81 ppm; 5.27 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 68 - HE22 GLN 64 far 0 89 0 - 6.1-7.8 QD1 LEU 68 - HE22 GLN 364 far 0 89 0 - 7.6-18.3 Violated in 20 structures by 1.50 A. Peak 930 from n15no.peaks (1.95, 8.63, 120.45 ppm; 3.44 A): 1 out of 9 assignments used, quality = 0.99: HB2 LEU 65 + H LEU 65 OK 99 99 100 99 2.1-3.5 3.9=69, 1.8/933=64...(12) HB2 GLU 53 - H LEU 365 far 2 81 3 - 3.6-21.6 HB3 GLU 81 - H LEU 365 far 0 95 0 - 4.8-21.3 HB2 LEU 65 - H LEU 365 far 0 99 0 - 7.8-15.8 QB ARG 70 - H LEU 65 far 0 68 0 - 7.8-9.5 QB ARG 46 - H LEU 65 far 0 63 0 - 7.9-9.9 HB2 LEU 93 - H LEU 65 far 0 78 0 - 9.1-14.0 HB2 GLU 53 - H LEU 65 far 0 81 0 - 9.1-15.1 HG LEU 118 - H LEU 365 far 0 87 0 - 9.7-20.5 Violated in 1 structures by 0.01 A. Peak 931 from n15no.peaks (2.29, 8.63, 120.45 ppm; 3.62 A): 1 out of 9 assignments used, quality = 0.95: HB2 GLN 64 + H LEU 65 OK 95 97 100 97 2.6-3.1 2344=67, 909/201=52...(6) HB VAL 88 - H LEU 65 far 1 57 3 - 4.2-7.9 QG GLU 54 - H LEU 365 far 0 60 0 - 6.4-19.5 HB2 GLN 64 - H LEU 365 far 0 97 0 - 6.6-17.0 HB VAL 88 - H LEU 365 far 0 57 0 - 8.3-15.0 HG3 GLU 114 - H LEU 365 far 0 76 0 - 8.7-20.0 HB2 LEU 89 - H LEU 65 far 0 65 0 - 9.1-11.7 HB VAL 119 - H LEU 365 far 0 76 0 - 9.8-18.9 HG3 GLU 114 - H LEU 65 far 0 76 0 - 9.9-15.6 Violated in 1 structures by 0.03 A. Peak 932 from n15no.peaks (2.14, 8.63, 120.45 ppm; 4.30 A increased from 3.62 A): 2 out of 14 assignments used, quality = 1.00: HB3 GLN 64 + H LEU 65 OK 100 100 100 100 3.0-4.2 1.8/931=92, 4.7=79...(7) QB GLU 67 + H LEU 65 OK 31 78 55 71 4.2-5.2 2.5/2478=40, 2466/3.6=30...(4) QG GLU 53 - H LEU 365 far 7 98 8 - 1.9-18.4 HB2 LEU 68 - H LEU 65 far 6 85 8 - 4.5-7.8 QG GLU 53 - H LEU 65 far 0 98 0 - 5.8-11.6 HB2 GLU 60 - H LEU 365 far 0 87 0 - 6.4-16.7 QB GLU 85 - H LEU 365 far 0 81 0 - 6.7-16.7 HB2 GLU 60 - H LEU 65 far 0 87 0 - 6.9-9.2 QG GLU 90 - H LEU 365 far 0 100 0 - 7.1-18.5 HB3 GLN 64 - H LEU 365 far 0 100 0 - 7.4-18.5 QB GLU 67 - H LEU 365 far 0 78 0 - 8.0-17.1 QB GLU 114 - H LEU 365 far 0 57 0 - 8.5-19.0 QB GLU 85 - H LEU 65 far 0 81 0 - 9.3-11.1 QB GLN 71 - H LEU 65 far 0 100 0 - 9.6-11.1 Violated in 0 structures by 0.00 A. Peak 933 from n15no.peaks (1.35, 8.63, 120.45 ppm; 3.72 A): 1 out of 4 assignments used, quality = 1.00: HB3 LEU 65 + H LEU 65 OK 100 100 100 100 2.8-3.6 3.9=86, 1.8/930=81...(13) HB3 LEU 65 - H LEU 365 far 0 100 0 - 8.3-15.5 HB3 LEU 89 - H LEU 65 far 0 87 0 - 9.1-11.3 HB3 LEU 93 - H LEU 65 far 0 87 0 - 9.3-13.8 Violated in 0 structures by 0.00 A. Peak 934 from n15no.peaks (1.55, 8.63, 120.45 ppm; 4.87 A increased from 4.10 A): 1 out of 6 assignments used, quality = 1.00: QB ALA 63 + H LEU 65 OK 100 100 100 100 3.7-4.7 1697/201=90, 2.9/202=73...(7) QB ALA 117 - H LEU 365 far 5 65 8 - 4.8-16.1 QB ALA 63 - H LEU 365 far 3 100 3 - 4.1-11.2 HB2 LEU 96 - H LEU 365 far 0 100 0 - 9.1-18.6 QB ALA 117 - H LEU 65 far 0 65 0 - 9.5-13.9 HG3 ARG 70 - H LEU 65 far 0 81 0 - 9.8-11.7 Violated in 0 structures by 0.00 A. Peak 935 from n15no.peaks (0.97, 8.63, 120.45 ppm; 3.94 A increased from 3.51 A): 1 out of 6 assignments used, quality = 1.00: HG LEU 65 + H LEU 65 OK 100 100 100 100 1.6-4.4 2393=74, 2.1/936=73...(12) QD2 LEU 68 - H LEU 65 far 0 99 0 - 4.7-6.5 HG LEU 65 - H LEU 365 far 0 100 0 - 7.5-15.5 QG2 VAL 119 - H LEU 365 far 0 99 0 - 7.7-15.7 QD2 LEU 87 - H LEU 65 far 0 73 0 - 7.8-9.5 QD2 LEU 68 - H LEU 365 far 0 99 0 - 9.7-18.9 Violated in 6 structures by 0.08 A. Peak 936 from n15no.peaks (0.76, 8.63, 120.45 ppm; 3.81 A): 1 out of 9 assignments used, quality = 1.00: QD1 LEU 65 + H LEU 65 OK 100 100 100 100 2.4-3.9 2400=80, 2.1/937=67...(14) QD1 LEU 87 - H LEU 65 far 0 85 0 - 6.0-7.0 QD1 LEU 65 - H LEU 365 far 0 100 0 - 6.8-11.3 QD2 LEU 89 - H LEU 65 far 0 81 0 - 7.0-10.1 QD1 LEU 84 - H LEU 65 far 0 85 0 - 7.8-8.6 QD2 LEU 45 - H LEU 365 far 0 60 0 - 8.9-23.4 QD1 LEU 87 - H LEU 365 far 0 85 0 - 9.0-16.8 QD1 LEU 84 - H LEU 365 far 0 85 0 - 9.1-16.9 QD2 LEU 89 - H LEU 365 far 0 81 0 - 9.7-15.8 Violated in 6 structures by 0.09 A. Peak 937 from n15no.peaks (0.59, 8.63, 120.45 ppm; 3.93 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 65 + H LEU 65 OK 100 100 100 100 1.9-4.0 2408=80, 2.1/936=74...(12) QD2 LEU 65 - H LEU 365 far 0 100 0 - 6.4-13.4 Violated in 1 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 3 assignments used, quality = 0.99: QD2 LEU 62 + H LEU 65 OK 99 99 100 100 4.1-5.6 2315=94, 2261/936=84...(10) QD2 LEU 62 - H LEU 365 far 5 99 5 - 5.9-9.4 QD1 LEU 73 - H LEU 65 far 0 100 0 - 8.0-8.9 Violated in 8 structures by 0.08 A. Peak 939 from n15no.peaks (2.71, 8.63, 120.45 ppm; 4.44 A): 1 out of 5 assignments used, quality = 0.90: HG2 GLN 64 + H LEU 65 OK 90 90 100 100 2.7-4.4 2340=82, 3.0/931=77...(8) HG2 GLN 64 - H LEU 365 far 0 90 0 - 6.3-16.0 HB3 ASP 120 - H LEU 365 far 0 98 0 - 7.3-19.4 HG2 GLN 71 - H LEU 65 far 0 100 0 - 8.9-10.1 HA ARG 44 - H LEU 65 far 0 76 0 - 10.0-11.8 Violated in 1 structures by 0.01 A. Peak 940 from n15no.peaks (3.07, 8.68, 119.18 ppm; 4.83 A increased from 4.07 A): 1 out of 7 assignments used, quality = 0.87: HD2 ARG 66 + H ARG 66 OK 87 87 100 100 2.6-4.8 2.5/942=92, 3.2/941=92...(10) HB3 PHE 92 - H ARG 66 far 0 83 0 - 5.8-10.4 HB2 CYS 49 - H ARG 366 far 0 97 0 - 6.3-25.4 HE2 LYS 80 - H ARG 66 far 0 97 0 - 8.2-12.6 HB3 PHE 92 - H ARG 366 far 0 83 0 - 8.5-15.9 HD2 ARG 66 - H ARG 366 far 0 87 0 - 8.6-16.6 HB2 CYS 49 - H ARG 66 far 0 97 0 - 9.2-13.6 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 = 0.95: QB ARG 66 + H ARG 66 OK 95 98 100 97 2.1-2.7 3.3=67, 2.1/942=45...(10) QB ALA 61 - H ARG 366 far 0 76 0 - 5.3-12.6 QB ALA 61 - H ARG 66 far 0 76 0 - 5.5-7.3 HB2 LYS 80 - H ARG 66 far 0 100 0 - 7.0-10.1 QB ARG 66 - H ARG 366 far 0 98 0 - 7.6-13.4 HG LEU 96 - H ARG 366 far 0 100 0 - 9.1-18.3 Violated in 0 structures by 0.00 A. Peak 942 from n15no.peaks (1.58, 8.68, 119.18 ppm; 3.60 A): 1 out of 6 assignments used, quality = 0.98: QG ARG 66 + H ARG 66 OK 98 99 100 100 1.6-2.9 2.1/941=83, 4.3=60...(14) QB ALA 95 - H ARG 366 far 2 60 3 - 2.1-14.6 QB ALA 95 - H ARG 66 far 0 60 0 - 5.8-9.6 QG ARG 66 - H ARG 366 far 0 99 0 - 6.7-12.9 QB ALA 43 - H ARG 66 far 0 68 0 - 8.2-9.3 Violated in 0 structures by 0.00 A. Peak 943 from n15no.peaks (1.35, 8.68, 119.18 ppm; 3.90 A): 1 out of 7 assignments used, quality = 0.99: HB3 LEU 65 + H ARG 66 OK 99 100 100 99 1.9-3.6 4.3=72, 3.1/946=48...(13) HB3 LEU 89 - H ARG 66 far 0 87 0 - 8.0-10.1 HB3 LEU 93 - H ARG 366 far 0 87 0 - 8.1-21.1 HB3 LEU 65 - H ARG 366 far 0 100 0 - 8.2-15.6 HB3 LEU 93 - H ARG 66 far 0 87 0 - 9.2-13.7 HB3 LEU 86 - H ARG 66 far 0 95 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 944 from n15no.peaks (1.11, 8.68, 119.18 ppm; 4.10 A increased from 3.86 A): 1 out of 4 assignments used, quality = 1.00: QG2 VAL 88 + H ARG 66 OK 100 100 100 100 2.1-4.2 3162=96, 2.1/945=77...(14) QG2 VAL 88 - H ARG 366 far 0 100 0 - 8.5-13.7 QG1 VAL 119 - H ARG 366 far 0 87 0 - 9.9-15.6 Violated in 3 structures by 0.04 A. Peak 945 from n15no.peaks (0.91, 8.68, 119.18 ppm; 3.88 A): 1 out of 9 assignments used, quality = 0.96: QG1 VAL 88 + H ARG 66 OK 96 98 98 100 2.5-3.7 2767=83, 2.1/944=65...(19) HB3 LEU 96 - H ARG 366 far 0 100 0 - 7.4-20.4 QG1 VAL 88 - H ARG 366 far 0 98 0 - 8.2-12.3 QD2 LEU 86 - H ARG 66 far 0 68 0 - 8.4-10.3 QD2 LEU 86 - H ARG 366 far 0 68 0 - 8.6-18.8 QD1 LEU 93 - H ARG 66 far 0 85 0 - 8.9-12.2 QD1 LEU 93 - H ARG 366 far 0 85 0 - 9.4-16.9 QD2 LEU 118 - H ARG 366 far 0 100 0 - 9.4-18.5 Violated in 3 structures by 0.05 A. Peak 946 from n15no.peaks (0.76, 8.68, 119.18 ppm; 4.43 A increased from 4.17 A): 1 out of 9 assignments used, quality = 1.00: QD1 LEU 65 + H ARG 66 OK 100 100 100 100 3.0-4.4 3.1/943=71, 2.1/947=69...(16) QD1 LEU 87 - H ARG 66 poor 19 85 23 - 4.5-5.6 QD2 LEU 89 - H ARG 66 far 0 81 0 - 5.5-9.3 QD1 LEU 84 - H ARG 66 far 0 85 0 - 5.7-6.4 QD1 LEU 65 - H ARG 366 far 0 100 0 - 6.5-11.6 QD1 LEU 87 - H ARG 366 far 0 85 0 - 7.9-16.0 QD2 LEU 45 - H ARG 366 far 0 60 0 - 8.8-23.3 QD2 LEU 89 - H ARG 366 far 0 81 0 - 8.9-15.6 Violated in 2 structures by 0.00 A. Peak 947 from n15no.peaks (0.60, 8.68, 119.18 ppm; 4.67 A): 1 out of 4 assignments used, quality = 1.00: QD2 LEU 65 + H ARG 66 OK 100 100 100 100 3.2-4.8 2.1/946=80, 793/3.6=77...(13) QD2 LEU 65 - H ARG 366 far 0 100 0 - 5.7-13.8 HG2 ARG 44 - H ARG 366 far 0 100 0 - 8.8-25.1 Violated in 1 structures by 0.00 A. Peak 948 from n15no.peaks (0.27, 8.68, 119.18 ppm; 5.50 A increased from 5.00 A): 1 out of 5 assignments used, quality = 0.93: QD2 LEU 62 + H ARG 66 OK 93 93 100 100 4.0-5.8 8196/2767=87...(11) QD1 LEU 73 - H ARG 66 far 0 98 0 - 6.3-7.2 QD2 LEU 62 - H ARG 366 far 0 93 0 - 6.5-9.2 HB3 ARG 44 - H ARG 366 far 0 76 0 - 9.8-25.6 Violated in 3 structures by 0.02 A. Peak 949 from n15no.peaks (3.11, 7.39, 119.79 ppm; 4.71 A): 1 out of 9 assignments used, quality = 0.88: HD2 ARG 66 + H GLU 67 OK 88 89 100 100 2.5-4.8 3.2/952=81, 1.8/2434=60...(11) HA CYS 69 - H GLU 67 far 0 97 0 - 6.2-7.0 HE2 LYS 80 - H GLU 67 far 0 71 0 - 8.0-12.6 HE2 LYS 80 - H GLU 367 far 0 71 0 - 8.1-20.2 HB2 CYS 49 - H GLU 367 far 0 71 0 - 8.2-27.1 HD2 ARG 66 - H GLU 367 far 0 89 0 - 8.4-19.1 HB2 PHE 92 - H GLU 67 far 0 100 0 - 8.8-11.3 HB2 CYS 49 - H GLU 67 far 0 71 0 - 8.9-14.2 HB2 PHE 92 - H GLU 367 far 0 100 0 - 9.8-16.2 Violated in 1 structures by 0.01 A. Peak 950 from n15no.peaks (2.38, 7.39, 119.79 ppm; 3.67 A): 1 out of 6 assignments used, quality = 1.00: HG2 GLU 67 + H GLU 67 OK 100 100 100 100 2.8-3.8 2.5/951=78, 2472=74...(9) HG3 GLU 60 - H GLU 367 far 2 81 3 - 4.2-18.9 HG2 GLU 114 - H GLU 367 far 0 92 0 - 7.6-23.4 HG2 GLU 67 - H GLU 367 far 0 100 0 - 7.9-22.4 HG2 GLU 85 - H GLU 367 far 0 92 0 - 7.9-23.8 HG3 GLU 60 - H GLU 67 far 0 81 0 - 10.0-11.8 Violated in 3 structures by 0.01 A. Peak 951 from n15no.peaks (2.12, 7.39, 119.79 ppm; 2.90 A): 1 out of 14 assignments used, quality = 0.97: QB GLU 67 + H GLU 67 OK 97 100 100 97 2.0-2.2 2479=76, 2.5/950=39...(10) HB3 GLN 64 - H GLU 67 far 0 87 0 - 4.9-6.3 HB3 GLN 64 - H GLU 367 far 0 87 0 - 5.1-21.2 HB2 GLU 60 - H GLU 367 far 0 100 0 - 6.3-19.2 QG GLU 90 - H GLU 367 far 0 89 0 - 6.3-20.8 QB GLN 59 - H GLU 367 far 0 95 0 - 6.4-17.1 QB GLU 114 - H GLU 367 far 0 98 0 - 7.2-20.8 QB GLN 71 - H GLU 67 far 0 87 0 - 7.3-8.7 HB2 PRO 112 - H GLU 367 far 0 71 0 - 7.7-15.6 QB GLN 59 - H GLU 67 far 0 95 0 - 7.9-11.2 HB2 PRO 112 - H GLU 67 far 0 71 0 - 8.5-12.3 QB GLU 67 - H GLU 367 far 0 100 0 - 8.6-19.1 QB GLU 85 - H GLU 67 far 0 100 0 - 8.8-10.4 QB GLU 85 - H GLU 367 far 0 100 0 - 8.9-19.1 Violated in 0 structures by 0.00 A. Peak 952 from n15no.peaks (1.87, 7.39, 119.79 ppm; 3.53 A increased from 3.33 A): 1 out of 6 assignments used, quality = 0.95: QB ARG 66 + H GLU 67 OK 95 98 100 97 2.8-3.6 2437=70, 941/210=57...(8) QB ALA 61 - H GLU 367 far 0 76 0 - 6.2-13.9 HB2 LYS 80 - H GLU 67 far 0 100 0 - 6.8-9.4 QB ALA 61 - H GLU 67 far 0 76 0 - 6.9-8.9 QB ARG 66 - H GLU 367 far 0 98 0 - 7.0-15.5 HB2 LYS 80 - H GLU 367 far 0 100 0 - 8.0-18.9 Violated in 3 structures by 0.01 A. Peak 953 from n15no.peaks (1.58, 7.39, 119.79 ppm; 4.11 A): 1 out of 6 assignments used, quality = 0.92: QG ARG 66 + H GLU 67 OK 92 92 100 100 1.6-2.3 4.1=100 QB ALA 63 - H GLU 67 far 8 65 13 - 4.3-5.7 QG ARG 66 - H GLU 367 far 0 92 0 - 6.4-15.1 QB ALA 63 - H GLU 367 far 0 65 0 - 7.1-14.3 QG ARG 74 - H GLU 67 far 0 97 0 - 8.7-10.7 Violated in 0 structures by 0.00 A. Peak 954 from n15no.peaks (1.36, 7.39, 119.79 ppm; 5.50 A increased from 4.89 A): 1 out of 4 assignments used, quality = 0.97: HB3 LEU 65 + H GLU 67 OK 97 98 100 99 4.7-5.3 943/210=86, 1.8/2383=43...(8) HB3 LEU 65 - H GLU 367 far 0 98 0 - 8.4-17.3 HB3 LEU 93 - H GLU 367 far 0 97 0 - 9.2-22.3 Violated in 0 structures by 0.00 A. Peak 955 from n15no.peaks (1.08, 7.39, 119.79 ppm; 4.45 A): 0 out of 1 assignment used, quality = 0.00: Violated in 20 structures by 4.74 A. Peak 956 from n15no.peaks (0.98, 7.39, 119.79 ppm; 5.40 A increased from 4.55 A): 2 out of 8 assignments used, quality = 0.95: QD2 LEU 68 + H GLU 67 OK 92 92 100 100 3.8-5.5 970/963=81, 2457/950=68...(10) HG LEU 65 + H GLU 67 OK 39 99 40 98 4.4-6.9 4.8/210=74, 3.0/954=68...(7) QD2 LEU 87 - H GLU 67 far 0 89 0 - 7.0-8.1 QD2 LEU 68 - H GLU 367 far 0 92 0 - 7.9-20.7 HG LEU 65 - H GLU 367 far 0 99 0 - 8.0-16.9 QD2 LEU 87 - H GLU 367 far 0 89 0 - 8.0-18.9 QG2 VAL 119 - H GLU 367 far 0 100 0 - 9.0-17.9 Violated in 2 structures by 0.01 A. Peak 957 from n15no.peaks (0.76, 7.39, 119.79 ppm; 5.50 A increased from 5.20 A): 3 out of 10 assignments used, quality = 0.86: QD1 LEU 84 + H GLU 67 OK 52 85 63 98 5.3-6.5 2570/2601=54...(8) QD1 LEU 87 + H GLU 67 OK 48 85 63 91 5.3-6.4 979/4.6=67, 2431/3.6=41...(8) QD1 LEU 65 + H GLU 67 OK 44 100 45 99 5.3-6.5 946/210=81, 3.1/954=69...(7) QD2 LEU 45 - H GLU 367 far 0 60 0 - 6.5-24.4 QD1 LEU 87 - H GLU 367 far 0 85 0 - 7.1-17.4 QD2 LEU 89 - H GLU 67 far 0 81 0 - 7.7-11.7 QD1 LEU 65 - H GLU 367 far 0 100 0 - 7.8-12.9 QD2 LEU 89 - H GLU 367 far 0 81 0 - 9.2-17.4 QD1 LEU 84 - H GLU 367 far 0 85 0 - 9.8-17.7 Violated in 0 structures by 0.00 A. Peak 959 from n15no.peaks (8.59, 8.51, 119.52 ppm; 3.38 A): 1 out of 5 assignments used, quality = 0.91: H CYS 69 + H LEU 68 OK 91 100 100 91 2.3-2.7 4.6=39, 2535/970=35...(9) H GLU 60 - H ALA 416 far 0 62 0 - 5.6-16.0 H GLU 60 - H ALA 116 far 0 62 0 - 7.0-10.7 H GLN 105 - H ALA 116 far 0 61 0 - 7.6-10.7 H GLN 105 - H ALA 416 far 0 61 0 - 8.9-23.4 Violated in 0 structures by 0.00 A. Peak 961 from n15no.peaks (4.21, 8.51, 119.52 ppm; 3.99 A): 1 out of 12 assignments used, quality = 1.00: HA GLU 67 + H LEU 68 OK 100 100 100 100 3.5-3.6 3.6=100 HA GLU 60 - H ALA 416 far 2 69 3 - 4.4-16.7 HA ALA 117 - H ALA 116 far 0 42 0 - 4.9-5.4 HA LEU 118 - H ALA 116 far 0 48 0 - 6.8-7.2 HA GLU 53 - H LEU 368 far 0 87 0 - 7.8-25.6 HA ALA 117 - H LEU 368 far 0 68 0 - 8.2-22.7 HA GLU 60 - H ALA 116 far 0 69 0 - 8.5-12.3 HA2 GLY 57 - H ALA 116 far 0 70 0 - 8.7-11.3 HA GLU 53 - H ALA 416 far 0 56 0 - 8.7-16.7 HA GLU 60 - H LEU 68 far 0 99 0 - 8.8-12.2 HA GLU 67 - H ALA 416 far 0 72 0 - 9.1-20.2 HA2 GLY 57 - H ALA 416 far 0 70 0 - 9.2-17.4 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 17 assignments used, quality = 0.96: HA LEU 68 + H LEU 68 OK 96 96 100 100 2.8-2.9 2.9=100 HA GLU 114 - H ALA 116 far 12 69 18 - 3.9-4.7 HA ALA 63 - H ALA 416 far 0 49 0 - 4.3-16.7 HA LEU 96 - H ALA 416 far 0 64 0 - 4.7-18.2 HA ALA 63 - H LEU 68 far 0 78 0 - 5.9-7.8 HA ALA 63 - H ALA 116 far 0 49 0 - 6.7-13.2 HD2 PRO 58 - H ALA 116 far 0 65 0 - 7.3-9.4 HA LEU 96 - H ALA 116 far 0 64 0 - 8.0-11.1 HA ALA 63 - H LEU 368 far 0 78 0 - 8.3-17.5 HA GLU 114 - H LEU 368 far 0 99 0 - 8.4-24.5 HA TYR 52 - H ALA 416 far 0 49 0 - 8.7-15.0 HA TYR 52 - H ALA 116 far 0 49 0 - 8.8-13.7 HA GLU 85 - H LEU 368 far 0 99 0 - 9.0-20.7 HA GLU 85 - H ALA 116 far 0 70 0 - 9.0-11.7 HA GLU 85 - H LEU 68 far 0 99 0 - 9.2-10.6 HA TYR 52 - H LEU 368 far 0 78 0 - 9.7-23.0 HD2 PRO 58 - H ALA 416 far 0 65 0 - 9.8-17.4 Violated in 0 structures by 0.00 A. Peak 963 from n15no.peaks (7.39, 8.51, 119.52 ppm; 3.54 A): 1 out of 7 assignments used, quality = 0.98: H GLU 67 + H LEU 68 OK 98 100 100 98 2.4-2.9 217=85, 3.3/973=51...(9) QE PHE 47 - H LEU 68 far 0 73 0 - 4.2-5.1 QE PHE 47 - H LEU 368 far 0 73 0 - 7.5-19.5 H GLU 67 - H ALA 416 far 0 71 0 - 7.5-18.6 QE PHE 47 - H ALA 416 far 0 46 0 - 8.7-17.5 HH2 TRP 72 - H LEU 68 far 0 100 0 - 9.0-10.6 HH2 TRP 72 - H LEU 368 far 0 100 0 - 9.7-24.7 Violated in 0 structures by 0.00 A. Peak 964 from n15no.peaks (7.06, 8.51, 119.75 ppm; 4.91 A): 1 out of 5 assignments used, quality = 0.98: QE PHE 92 + H ALA 116 OK 98 98 100 100 2.2-4.1 162/2.9=83, 1688/982=77...(20) HD2 HIS 51 - H ALA 416 far 0 81 0 - 6.1-19.2 QE PHE 92 - H ALA 416 far 0 98 0 - 6.9-11.6 HD2 HIS 51 - H LEU 368 far 0 51 0 - 7.6-26.8 HD2 HIS 51 - H LEU 68 far 0 51 0 - 9.2-15.5 Violated in 0 structures by 0.00 A. Peak 965 from n15no.peaks (6.92, 8.51, 119.75 ppm; 4.73 A): 2 out of 13 assignments used, quality = 1.00: QD PHE 92 + H ALA 116 OK 100 100 100 100 3.2-4.8 1687/982=80, 2.2/964=70...(13) HE22 GLN 59 + H ALA 116 OK 46 99 48 99 4.2-6.6 856/2.9=80, ~850=53...(11) H LEU 96 - H ALA 416 poor 19 95 20 - 3.8-18.6 H LEU 96 - H ALA 116 far 0 95 0 - 6.7-10.9 H PHE 50 - H ALA 416 far 0 65 0 - 7.0-21.2 QD PHE 92 - H ALA 416 far 0 100 0 - 7.2-13.4 H PHE 50 - H LEU 68 far 0 40 0 - 7.2-9.4 HE22 GLN 107 - H ALA 116 far 0 78 0 - 7.9-10.1 HE22 GLN 59 - H ALA 416 far 0 99 0 - 7.9-16.6 HE22 GLN 59 - H LEU 368 far 0 69 0 - 9.0-17.3 H PHE 50 - H LEU 368 far 0 40 0 - 9.0-25.0 H LEU 96 - H LEU 368 far 0 64 0 - 9.3-22.8 QD PHE 92 - H LEU 68 far 0 71 0 - 9.5-11.2 Violated in 1 structures by 0.00 A. Peak 966 from n15no.peaks (3.94, 8.51, 119.75 ppm; 3.38 A): 2 out of 8 assignments used, quality = 1.00: HA ALA 115 + H ALA 116 OK 99 100 100 99 3.4-3.5 3.6=85, 2.1/982=68...(9) HA ALA 116 + H ALA 116 OK 95 95 100 100 2.7-2.9 3.0=100 HA LEU 65 - H LEU 68 poor 20 53 95 39 3.0-3.7 2485/4.6=29, 2387/4.6=8 HA GLN 59 - H ALA 116 far 4 87 5 - 3.8-7.5 HA LEU 89 - H ALA 116 far 0 100 0 - 5.6-7.4 HA GLN 59 - H ALA 416 far 0 87 0 - 6.1-15.1 HA GLN 82 - H LEU 368 far 0 61 0 - 7.8-25.1 HA LEU 65 - H ALA 416 far 0 83 0 - 9.8-17.6 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): 3 out of 14 assignments used, quality = 0.89: HA CYS 69 + H LEU 68 OK 77 78 100 98 4.9-5.3 3.0/959=97, 184/2446=14 HD2 ARG 66 + H LEU 68 OK 36 100 45 80 4.8-7.6 949/963=67, 1290/2446=36 HB2 PHE 92 + H ALA 116 OK 28 69 48 85 4.9-6.7 4.4/133=31, 2.5/965=29...(7) HD2 ARG 66 - H ALA 416 far 0 71 0 - 7.2-19.2 HB2 CYS 49 - H LEU 68 far 0 95 0 - 7.2-11.9 HD2 ARG 66 - H ALA 116 far 0 71 0 - 7.4-17.1 HE2 LYS 80 - H LEU 368 far 0 95 0 - 8.3-22.4 HD2 ARG 66 - H LEU 368 far 0 100 0 - 8.5-21.0 HE2 LYS 80 - H LEU 68 far 0 95 0 - 9.1-14.1 HB2 PHE 92 - H LEU 68 far 0 99 0 - 9.3-11.6 HB2 CYS 49 - H LEU 368 far 0 95 0 - 9.3-28.8 HB2 CYS 49 - H ALA 416 far 0 64 0 - 9.4-24.4 HB2 PHE 92 - H ALA 416 far 0 69 0 - 9.6-16.4 HE2 LYS 80 - H ALA 116 far 0 64 0 - 9.9-21.2 Violated in 0 structures by 0.00 A. Peak 970 from n15no.peaks (0.97, 8.51, 119.52 ppm; 3.55 A): 1 out of 10 assignments used, quality = 1.00: QD2 LEU 68 + H LEU 68 OK 100 100 100 100 2.1-3.7 809/2.9=67, 2534=67...(10) QG2 VAL 119 - H ALA 116 far 3 65 5 - 3.9-6.6 HG LEU 65 - H LEU 68 far 0 99 0 - 5.0-6.5 QD2 LEU 87 - H LEU 68 far 0 60 0 - 6.5-7.6 QG2 VAL 119 - H ALA 416 far 0 65 0 - 7.2-12.7 HG LEU 65 - H ALA 116 far 0 70 0 - 8.4-11.0 HG LEU 65 - H ALA 416 far 0 70 0 - 8.5-15.6 QD2 LEU 68 - H LEU 368 far 0 100 0 - 9.5-22.6 QD2 LEU 68 - H ALA 416 far 0 72 0 - 9.7-18.2 Violated in 3 structures by 0.03 A. Peak 971 from n15no.peaks (1.05, 8.51, 119.52 ppm; 3.74 A): 1 out of 4 assignments used, quality = 0.99: QD1 LEU 68 + H LEU 68 OK 99 99 100 99 1.8-3.3 2.1/970=74, 2514=62...(10) QD1 LEU 68 - H ALA 416 far 0 70 0 - 8.2-15.8 QD1 LEU 68 - H LEU 368 far 0 99 0 - 8.5-20.5 Violated in 0 structures by 0.00 A. Peak 972 from n15no.peaks (1.53, 8.51, 119.52 ppm; 3.71 A increased from 3.49 A): 2 out of 14 assignments used, quality = 0.95: HB3 LEU 68 + H LEU 68 OK 90 90 100 99 2.2-3.6 4.0=79, 3.1/970=58...(7) QB ALA 117 + H ALA 116 OK 52 68 78 98 3.9-4.4 1695/533=72, 1693=54...(9) QB ALA 63 - H ALA 416 far 7 56 13 - 2.1-14.5 HB2 LEU 96 - H ALA 416 far 0 64 0 - 5.1-19.3 QB ALA 63 - H ALA 116 far 0 56 0 - 5.8-11.7 QB ALA 63 - H LEU 68 far 0 87 0 - 5.9-7.7 QB ALA 117 - H LEU 368 far 0 98 0 - 6.2-20.0 HG3 ARG 70 - H LEU 68 far 0 100 0 - 6.6-7.7 QB ALA 63 - H LEU 368 far 0 87 0 - 7.1-14.9 HB2 LEU 96 - H ALA 116 far 0 64 0 - 7.5-10.2 HB2 ARG 44 - H LEU 368 far 0 60 0 - 9.1-29.8 HB2 ARG 44 - H LEU 68 far 0 60 0 - 9.7-11.0 QB ALA 117 - H ALA 416 far 0 68 0 - 9.8-16.2 Violated in 0 structures by 0.00 A. Peak 973 from n15no.peaks (2.10, 8.51, 119.52 ppm; 3.49 A increased from 3.11 A): 1 out of 27 assignments used, quality = 0.69: QB GLU 67 + H LEU 68 OK 69 73 100 94 2.8-3.3 4.0=65, 3.3/963=49...(6) HB2 PRO 112 - H ALA 116 far 5 72 8 - 4.0-5.7 QB GLN 59 - H ALA 116 far 2 65 3 - 3.8-8.7 HB3 PRO 58 - H ALA 116 far 0 48 0 - 4.2-6.2 QB GLN 59 - H ALA 416 far 0 65 0 - 4.6-15.6 QB GLU 114 - H ALA 116 far 0 59 0 - 4.6-5.1 HG2 PRO 109 - H ALA 116 far 0 69 0 - 4.9-6.1 HG3 PRO 97 - H ALA 416 far 0 72 0 - 5.3-20.0 HB2 GLU 60 - H ALA 416 far 0 38 0 - 5.3-17.3 HB2 LEU 118 - H ALA 116 far 0 48 0 - 5.7-7.2 HG3 PRO 98 - H ALA 416 far 0 71 0 - 6.1-26.6 QB GLU 67 - H ALA 416 far 0 46 0 - 6.7-17.5 QB GLU 85 - H LEU 368 far 0 71 0 - 7.1-19.5 QB GLN 105 - H ALA 416 far 0 72 0 - 7.3-23.0 QB GLN 59 - H LEU 368 far 0 96 0 - 8.1-17.3 QB GLU 85 - H ALA 116 far 0 44 0 - 8.1-10.9 HB2 GLU 60 - H LEU 368 far 0 63 0 - 8.4-21.2 QB GLN 105 - H ALA 116 far 0 72 0 - 8.4-11.3 QB PRO 75 - H LEU 368 far 0 98 0 - 8.6-20.7 HB2 PRO 112 - H ALA 416 far 0 72 0 - 8.8-12.6 QB GLU 114 - H LEU 368 far 0 90 0 - 9.1-22.8 QB PRO 75 - H LEU 68 far 0 98 0 - 9.2-10.3 HB2 GLU 60 - H ALA 116 far 0 38 0 - 9.2-12.7 HB2 PRO 112 - H LEU 68 far 0 100 0 - 9.6-13.3 QB GLU 85 - H LEU 68 far 0 71 0 - 9.8-11.1 QB GLN 59 - H LEU 68 far 0 96 0 - 9.8-12.7 HB3 PRO 58 - H ALA 416 far 0 48 0 - 9.9-14.9 Violated in 0 structures by 0.00 A. Peak 974 from n15no.peaks (1.95, 8.51, 119.52 ppm; 4.49 A increased from 3.78 A): 1 out of 20 assignments used, quality = 0.55: HG LEU 118 + H ALA 116 OK 55 64 100 86 3.9-4.3 3913/565=53, 1293/533=43...(5) HB VAL 104 - H ALA 116 poor 13 56 23 - 3.9-8.1 HB2 LEU 65 - H LEU 68 far 5 100 5 - 5.0-5.9 HB3 GLU 81 - H LEU 368 far 2 99 3 - 4.1-23.7 QB ARG 46 - H LEU 68 far 2 76 3 - 4.9-7.6 HB3 GLU 113 - H ALA 116 far 1 36 3 - 5.0-6.2 HB3 GLN 101 - H ALA 416 far 0 72 0 - 5.2-22.9 HB3 GLU 113 - H LEU 368 far 0 60 0 - 5.3-20.9 HB2 LEU 93 - H ALA 116 far 0 58 0 - 5.5-9.0 HB2 LEU 93 - H ALA 416 far 0 58 0 - 5.7-21.2 HB2 GLU 53 - H LEU 368 far 0 68 0 - 6.6-26.6 HB3 GLU 113 - H ALA 416 far 0 36 0 - 7.8-17.5 HB2 LEU 65 - H ALA 416 far 0 72 0 - 8.4-16.3 HB2 LEU 65 - H ALA 116 far 0 72 0 - 8.5-11.3 HB3 GLU 113 - H LEU 68 far 0 60 0 - 8.6-18.7 QB ARG 123 - H ALA 416 far 0 42 0 - 8.7-18.9 HB3 GLN 101 - H ALA 116 far 0 72 0 - 8.8-12.4 HG LEU 122 - H ALA 116 far 0 64 0 - 9.2-11.0 HB3 GLU 81 - H ALA 116 far 0 69 0 - 9.4-16.4 HB VAL 104 - H ALA 416 far 0 56 0 - 9.8-19.6 Violated in 5 structures by 0.09 A. Peak 975 from n15no.peaks (3.83, 8.51, 119.75 ppm; 4.54 A increased from 3.82 A): 2 out of 21 assignments used, quality = 0.78: HA GLU 113 + H ALA 116 OK 65 65 100 99 3.2-4.3 1623/2.9=77, 575/533=58...(11) HA ARG 66 + H LEU 68 OK 36 44 98 83 3.9-4.5 3.6/217=50, 2446=41...(6) HD2 PRO 97 - H ALA 416 far 12 99 13 - 4.5-18.8 HD3 PRO 98 - H ALA 416 far 5 97 5 - 4.6-24.6 HD3 PRO 112 - H ALA 116 far 0 85 0 - 5.5-7.3 HA VAL 104 - H ALA 116 far 0 63 0 - 5.5-9.2 HA GLU 81 - H LEU 368 far 0 69 0 - 6.1-21.5 HA ARG 48 - H LEU 368 far 0 68 0 - 6.3-24.6 HA GLU 113 - H LEU 368 far 0 40 0 - 6.8-20.2 HD3 PRO 58 - H ALA 116 far 0 97 0 - 6.9-9.1 HA2 GLY 110 - H ALA 116 far 0 99 0 - 7.8-9.4 HA ARG 48 - H LEU 68 far 0 68 0 - 7.9-9.3 HA ARG 48 - H ALA 416 far 0 98 0 - 8.0-23.1 HA GLU 54 - H ALA 416 far 0 99 0 - 8.0-17.4 HA GLU 113 - H ALA 416 far 0 65 0 - 8.3-15.1 HA GLU 81 - H ALA 116 far 0 99 0 - 9.0-15.1 HA ARG 66 - H LEU 368 far 0 44 0 - 9.3-21.0 HA GLU 81 - H LEU 68 far 0 69 0 - 9.5-11.7 HA GLU 113 - H LEU 68 far 0 40 0 - 9.6-17.4 HD2 PRO 97 - H ALA 116 far 0 99 0 - 9.7-13.2 HA ARG 66 - H ALA 416 far 0 71 0 - 9.9-19.0 Violated in 0 structures by 0.00 A. Peak 976 from n15no.peaks (2.10, 8.51, 119.75 ppm; 3.35 A): 1 out of 27 assignments used, quality = 0.40: QB GLU 67 + H LEU 68 OK 40 46 100 87 2.8-3.3 4.0=57, 3.3/217=31...(6) QB GLN 59 - H ALA 116 far 2 96 3 - 3.8-8.7 HB2 PRO 112 - H ALA 116 far 0 100 0 - 4.0-5.7 HB3 PRO 58 - H ALA 116 far 0 76 0 - 4.2-6.2 QB GLN 59 - H ALA 416 far 0 96 0 - 4.6-15.6 QB GLU 114 - H ALA 116 far 0 90 0 - 4.6-5.1 HG2 PRO 109 - H ALA 116 far 0 99 0 - 4.9-6.1 HG3 PRO 97 - H ALA 416 far 0 100 0 - 5.3-20.0 HB2 GLU 60 - H ALA 416 far 0 63 0 - 5.3-17.3 HB2 LEU 118 - H ALA 116 far 0 76 0 - 5.7-7.2 HG3 PRO 98 - H ALA 416 far 0 100 0 - 6.1-26.6 QB GLU 67 - H ALA 416 far 0 73 0 - 6.7-17.5 QB GLU 85 - H LEU 368 far 0 44 0 - 7.1-19.5 QB GLN 105 - H ALA 416 far 0 100 0 - 7.3-23.0 QB GLN 59 - H LEU 368 far 0 65 0 - 8.1-17.3 QB GLU 85 - H ALA 116 far 0 71 0 - 8.1-10.9 HB2 GLU 60 - H LEU 368 far 0 38 0 - 8.4-21.2 QB GLN 105 - H ALA 116 far 0 100 0 - 8.4-11.3 QB PRO 75 - H LEU 368 far 0 68 0 - 8.6-20.7 HB2 PRO 112 - H ALA 416 far 0 100 0 - 8.8-12.6 QB GLU 114 - H LEU 368 far 0 59 0 - 9.1-22.8 QB PRO 75 - H LEU 68 far 0 68 0 - 9.2-10.3 HB2 GLU 60 - H ALA 116 far 0 63 0 - 9.2-12.7 HB2 PRO 112 - H LEU 68 far 0 72 0 - 9.6-13.3 QB GLU 85 - H LEU 68 far 0 44 0 - 9.8-11.1 QB GLN 59 - H LEU 68 far 0 65 0 - 9.8-12.7 HB3 PRO 58 - H ALA 416 far 0 76 0 - 9.9-14.9 Violated in 0 structures by 0.00 A. Peak 977 from n15no.peaks (0.28, 8.51, 119.75 ppm; 4.76 A): 0 out of 8 assignments used, quality = 0.00: QD2 LEU 62 - H ALA 116 far 17 100 18 - 4.2-6.3 QD1 LEU 73 - H LEU 68 far 0 72 0 - 5.8-6.5 QD2 LEU 62 - H ALA 416 far 0 100 0 - 6.7-9.7 QD2 LEU 62 - H LEU 68 far 0 71 0 - 7.6-9.2 QD2 LEU 62 - H LEU 368 far 0 71 0 - 8.5-13.0 HB3 ARG 44 - H LEU 368 far 0 62 0 - 8.6-28.8 HB3 ARG 44 - H LEU 68 far 0 62 0 - 9.7-11.3 Violated in 20 structures by 0.41 A. Peak 978 from n15no.peaks (0.49, 8.51, 119.75 ppm; 4.44 A): 1 out of 5 assignments used, quality = 0.67: QD1 LEU 62 + H ALA 116 OK 67 96 70 100 2.6-5.6 1619/2.9=84, 1288/565=54...(15) QD1 LEU 62 - H ALA 416 far 0 96 0 - 6.3-9.4 QD1 LEU 62 - H LEU 368 far 0 65 0 - 8.5-11.9 QD1 LEU 62 - H LEU 68 far 0 65 0 - 9.0-11.0 Violated in 17 structures by 0.82 A. Peak 979 from n15no.peaks (0.75, 8.51, 119.75 ppm; 4.39 A): 0 out of 15 assignments used, quality = 0.00: QD2 LEU 89 - H ALA 116 far 14 90 15 - 4.7-6.4 QD1 LEU 87 - H LEU 68 poor 7 62 43 27 4.3-5.4 2431/2446=14, 957/4.6=11 QD1 LEU 84 - H LEU 68 far 0 62 0 - 5.6-6.7 QD1 LEU 65 - H LEU 68 far 0 72 0 - 5.8-6.7 QD1 LEU 65 - H ALA 116 far 0 100 0 - 6.3-7.5 QD2 LEU 45 - H LEU 368 far 0 46 0 - 6.8-26.5 QD2 LEU 89 - H ALA 416 far 0 90 0 - 7.7-15.3 QD1 LEU 65 - H ALA 416 far 0 100 0 - 7.9-13.1 QD2 LEU 89 - H LEU 68 far 0 59 0 - 8.7-12.1 QD1 LEU 84 - H LEU 368 far 0 62 0 - 8.8-19.3 QD1 LEU 87 - H LEU 368 far 0 62 0 - 9.4-19.2 QD2 LEU 45 - H LEU 68 far 0 46 0 - 9.5-11.7 QD2 LEU 89 - H LEU 368 far 0 59 0 - 9.6-19.4 QD1 LEU 65 - H LEU 368 far 0 72 0 - 9.9-14.8 Violated in 10 structures by 0.08 A. Peak 980 from n15no.peaks (0.98, 8.51, 119.75 ppm; 3.87 A): 1 out of 10 assignments used, quality = 0.66: QD2 LEU 68 + H LEU 68 OK 66 66 100 100 2.1-3.7 809/2.9=73, 2534=66...(10) QG2 VAL 119 - H ALA 116 far 10 100 10 - 3.9-6.6 HG LEU 65 - H LEU 68 far 0 72 0 - 5.0-6.5 QD2 LEU 87 - H LEU 68 far 0 51 0 - 6.5-7.6 QG2 VAL 119 - H ALA 416 far 0 100 0 - 7.2-12.7 HG LEU 65 - H ALA 116 far 0 100 0 - 8.4-11.0 HG LEU 65 - H ALA 416 far 0 100 0 - 8.5-15.6 QD2 LEU 68 - H LEU 368 far 0 66 0 - 9.5-22.6 QD2 LEU 68 - H ALA 416 far 0 97 0 - 9.7-18.2 Violated in 0 structures by 0.00 A. Peak 981 from n15no.peaks (1.25, 8.51, 119.75 ppm; 2.97 A): 1 out of 10 assignments used, quality = 1.00: QB ALA 116 + H ALA 116 OK 100 100 100 100 2.0-2.2 2.9=100 HG3 GLN 91 - H LEU 68 far 0 38 0 - 6.3-9.5 HG3 GLN 91 - H ALA 416 far 0 63 0 - 7.5-19.9 HG3 GLN 91 - H LEU 368 far 0 38 0 - 7.7-21.5 QB ALA 116 - H LEU 368 far 0 71 0 - 7.9-15.7 QB ALA 116 - H ALA 416 far 0 100 0 - 8.7-11.4 HG3 GLN 91 - H ALA 116 far 0 63 0 - 9.0-13.0 HB2 LEU 73 - H LEU 68 far 0 70 0 - 9.5-10.4 QB ALA 116 - H LEU 68 far 0 71 0 - 9.9-12.9 Violated in 0 structures by 0.00 A. Peak 982 from n15no.peaks (1.40, 8.51, 119.75 ppm; 3.25 A): 1 out of 7 assignments used, quality = 0.99: QB ALA 115 + H ALA 116 OK 99 100 100 99 2.3-2.8 1691=88, 2.9/565=53...(11) HG LEU 62 - H ALA 116 far 2 99 3 - 2.8-7.0 QB ALA 115 - H ALA 416 far 0 100 0 - 8.1-14.8 HG LEU 62 - H ALA 416 far 0 99 0 - 8.2-12.4 HB3 LEU 45 - H LEU 368 far 0 66 0 - 9.2-32.2 HG LEU 62 - H LEU 68 far 0 69 0 - 10.0-11.5 Violated in 0 structures by 0.00 A. Peak 983 from n15no.peaks (1.52, 8.51, 119.75 ppm; 3.71 A): 2 out of 16 assignments used, quality = 0.92: QB ALA 117 + H ALA 116 OK 76 100 78 98 3.9-4.4 1695/533=73, 1693=55...(9) HB3 LEU 68 + H LEU 68 OK 67 68 100 98 2.2-3.6 4.0=79, 3.1/980=52...(7) QB ALA 63 - H ALA 416 far 9 71 13 - 2.1-14.5 HB2 LEU 96 - H ALA 416 far 0 83 0 - 5.1-19.3 QB ALA 63 - H ALA 116 far 0 71 0 - 5.8-11.7 QB ALA 63 - H LEU 68 far 0 44 0 - 5.9-7.7 QB ALA 117 - H LEU 368 far 0 72 0 - 6.2-20.0 HG3 ARG 70 - H LEU 68 far 0 71 0 - 6.6-7.7 QB ALA 63 - H LEU 368 far 0 44 0 - 7.1-14.9 HB2 LEU 96 - H ALA 116 far 0 83 0 - 7.5-10.2 HB3 LYS 80 - H LEU 368 far 0 42 0 - 7.8-21.5 HB3 LYS 80 - H LEU 68 far 0 42 0 - 8.2-10.8 HB2 ARG 44 - H LEU 368 far 0 49 0 - 9.1-29.8 HB2 ARG 44 - H LEU 68 far 0 49 0 - 9.7-11.0 QB ALA 117 - H ALA 416 far 0 100 0 - 9.8-16.2 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 5 assignments used, quality = 0.94: HB2 CYS 69 + H CYS 69 OK 94 96 100 98 2.1-3.4 2552=70, 1.8/986=67...(9) HB3 PHE 50 - H CYS 69 far 0 71 0 - 6.9-8.8 HD3 ARG 44 - H CYS 69 far 0 85 0 - 8.1-9.9 HB3 PHE 50 - H CYS 369 far 0 71 0 - 9.4-23.9 HD3 ARG 44 - H CYS 369 far 0 85 0 - 9.8-29.1 Violated in 4 structures by 0.01 A. Peak 986 from n15no.peaks (2.51, 8.59, 120.69 ppm; 3.75 A increased from 3.53 A): 1 out of 2 assignments used, quality = 0.99: HB3 CYS 69 + H CYS 69 OK 99 99 100 100 2.1-3.6 2545=86, 1.8/984=79...(9) HG2 PRO 112 - H CYS 69 far 0 78 0 - 8.1-11.5 Violated in 0 structures by 0.00 A. Peak 987 from n15no.peaks (2.13, 8.59, 120.69 ppm; 3.98 A increased from 3.75 A): 1 out of 12 assignments used, quality = 0.57: HB2 LEU 68 + H CYS 69 OK 57 57 100 99 2.8-4.1 4.2=86, 4.0/959=54...(7) QB GLU 67 - H CYS 69 far 0 97 0 - 4.6-5.2 QB GLN 71 - H CYS 69 far 0 99 0 - 4.7-6.3 QG GLU 53 - H CYS 369 far 0 83 0 - 5.7-23.9 QG GLU 90 - H CYS 369 far 0 99 0 - 7.0-22.5 HB3 GLN 64 - H CYS 69 far 0 99 0 - 7.2-8.4 QB GLU 85 - H CYS 369 far 0 97 0 - 8.4-19.8 HB3 GLN 64 - H CYS 369 far 0 99 0 - 8.4-23.4 QB GLU 85 - H CYS 69 far 0 97 0 - 8.5-9.7 QB GLN 59 - H CYS 369 far 0 76 0 - 9.4-17.8 HG3 MET 83 - H CYS 69 far 0 89 0 - 9.6-11.0 QG GLU 90 - H CYS 69 far 0 99 0 - 9.8-12.7 Violated in 4 structures by 0.01 A. Peak 988 from n15no.peaks (3.14, 7.96, 118.73 ppm; 3.97 A): 2 out of 2 assignments used, quality = 0.93: HD3 ARG 70 + H ARG 70 OK 78 78 100 100 1.9-3.9 3.2/989=70, 1.8/2599=53...(15) HA CYS 69 + H ARG 70 OK 68 68 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 989 from n15no.peaks (2.00, 7.96, 118.73 ppm; 3.15 A): 1 out of 10 assignments used, quality = 0.88: QB ARG 70 + H ARG 70 OK 88 89 100 100 2.0-2.6 3.2=94, 276/222=36...(14) QG PRO 75 - H ARG 70 far 0 98 0 - 4.7-6.6 HB2 GLU 81 - H ARG 370 far 0 87 0 - 7.6-23.1 HB2 GLU 113 - H ARG 370 far 0 81 0 - 7.6-23.9 QB GLU 76 - H ARG 70 far 0 100 0 - 8.1-9.5 QB GLN 82 - H ARG 70 far 0 100 0 - 9.3-10.8 HB2 GLU 53 - H ARG 370 far 0 78 0 - 9.6-30.1 HB2 GLU 113 - H ARG 70 far 0 81 0 - 9.6-18.8 HB2 GLU 81 - H ARG 70 far 0 87 0 - 9.7-11.5 QB GLN 82 - H ARG 370 far 0 100 0 - 9.9-23.4 Violated in 0 structures by 0.00 A. Peak 990 from n15no.peaks (0.74, 7.96, 118.73 ppm; 4.03 A): 2 out of 7 assignments used, quality = 1.00: QD1 LEU 84 + H ARG 70 OK 100 100 100 100 2.3-3.7 2996/3.0=74, 8321=69...(15) QD1 LEU 87 + H ARG 70 OK 61 100 83 74 3.9-4.8 3117/8249=34, 304/97=28...(8) ?HB3 LEU 73 - H ARG 70 poor 13 95 35 38 4.1-4.9 2556/3.6=12, 2572/4.6=10...(5) QD2 LEU 45 - H ARG 370 far 0 97 0 - 6.5-27.4 QD1 LEU 65 - H ARG 70 far 0 95 0 - 7.3-8.9 QD2 LEU 89 - H ARG 70 far 0 100 0 - 8.7-12.9 QD1 LEU 87 - H ARG 370 far 0 100 0 - 9.3-19.7 Violated in 0 structures by 0.00 A. Peak 991 from n15no.peaks (0.94, 7.96, 118.73 ppm; 5.07 A increased from 4.51 A): 2 out of 3 assignments used, quality = 1.00: ?HB3 LEU 73 + H ARG 70 OK 100 100 100 100 4.1-4.9 2555/3.6=83...(8) QD2 LEU 68 + H ARG 70 OK 39 73 65 81 3.5-6.4 5.0/194=63, 2530/97=35...(4) QD2 LEU 68 - H ARG 370 far 0 73 0 - 7.8-22.9 Violated in 0 structures by 0.00 A. Peak 992 from n15no.peaks (1.11, 7.96, 118.73 ppm; 4.93 A increased from 4.64 A): 2 out of 2 assignments used, quality = 0.84: ?HB3 LEU 73 + H ARG 70 OK 77 99 100 78 4.1-4.9 2554/3.6=43, 2561/4.7=37 QG2 VAL 88 + H ARG 70 OK 31 100 33 95 4.7-6.9 8235/194=78, 3165/97=41...(5) Violated in 0 structures by 0.00 A. Peak 993 from n15no.peaks (2.77, 8.35, 112.81 ppm; 5.50 A increased from 4.89 A): 1 out of 3 assignments used, quality = 0.99: HB3 TRP 72 + H ARG 74 OK 99 100 100 99 5.0-5.4 750/290=89, 228/291=81...(5) HD3 ARG 78 - H ARG 74 far 0 100 0 - 7.1-9.9 HB2 ASP 37 - H ARG 74 far 0 71 0 - 8.5-11.0 Violated in 0 structures by 0.00 A. Peak 994 from n15no.peaks (3.20, 8.35, 112.81 ppm; 3.50 A): 2 out of 5 assignments used, quality = 0.84: HD3 PRO 75 + H ARG 74 OK 65 68 100 95 2.6-3.8 1.8/2706=55, 2704=42...(13) QD ARG 74 + H ARG 74 OK 53 98 65 83 3.3-4.6 1270/4.0=44, 5.1=32...(5) HD2 ARG 70 - H ARG 74 far 6 73 8 - 3.6-6.1 HD2 ARG 44 - H ARG 74 far 0 81 0 - 8.3-10.8 HD2 ARG 44 - H ARG 374 far 0 81 0 - 9.1-31.2 Violated in 2 structures by 0.01 A. Peak 995 from n15no.peaks (2.00, 8.35, 112.81 ppm; 4.01 A): 1 out of 4 assignments used, quality = 0.88: QB ARG 70 + H ARG 74 OK 88 89 100 99 3.2-4.1 2.5/997=73, 2.5/314=68...(11) QG PRO 75 - H ARG 74 far 2 98 3 - 4.5-5.5 QB GLU 76 - H ARG 74 far 0 100 0 - 6.2-7.0 QB GLN 82 - H ARG 74 far 0 100 0 - 8.0-10.0 Violated in 2 structures by 0.00 A. Peak 996 from n15no.peaks (1.77, 8.35, 112.81 ppm; 3.61 A): 2 out of 10 assignments used, quality = 0.97: QE MET 83 + H ARG 74 OK 93 100 100 94 3.1-3.6 8122/4.6=40, 2648/3.6=34...(12) HB3 ARG 74 + H ARG 74 OK 59 63 100 94 3.9-4.1 4.0=75, 4.8/2704=30...(6) HG2 ARG 70 - H ARG 74 far 4 71 5 - 3.6-5.1 QD LYS 80 - H ARG 74 far 0 63 0 - 4.3-9.2 QB LEU 84 - H ARG 74 far 0 93 0 - 6.1-7.0 HG2 ARG 78 - H ARG 74 far 0 100 0 - 7.9-10.1 QD LYS 80 - H ARG 374 far 0 63 0 - 9.1-19.4 HB2 LEU 86 - H ARG 74 far 0 100 0 - 9.1-11.1 QB ARG 48 - H ARG 374 far 0 95 0 - 9.8-28.3 Violated in 0 structures by 0.00 A. Peak 997 from n15no.peaks (1.54, 8.35, 112.81 ppm; 3.29 A): 1 out of 4 assignments used, quality = 0.75: HG3 ARG 70 + H ARG 74 OK 75 90 88 94 3.1-4.4 2.5/995=44, 3.9/314=34...(11) ?HB3 LEU 73 - H ARG 74 lone 7 56 100 11 2.4-2.9 2678/2704=5, 213/314=4 HB3 ARG 78 - H ARG 74 far 0 90 0 - 7.2-7.9 HB3 LEU 68 - H ARG 74 far 0 60 0 - 8.1-9.2 Violated in 19 structures by 0.41 A. Peak 998 from n15no.peaks (1.26, 8.35, 112.81 ppm; 4.27 A): 2 out of 2 assignments used, quality = 1.00: HB2 LEU 73 + H ARG 74 OK 99 99 100 100 3.3-4.0 4.6=78, 1.8/1004=75...(9) ?HB3 LEU 73 + H ARG 74 OK 86 91 100 94 2.4-2.9 752/290=40, 235/3.6=37...(9) Violated in 0 structures by 0.00 A. Peak 999 from n15no.peaks (0.94, 8.35, 112.81 ppm; 4.40 A): 1 out of 3 assignments used, quality = 1.00: ?HB3 LEU 73 + H ARG 74 OK 100 100 100 100 2.4-2.9 2681/2704=64...(10) QD2 LEU 68 - H ARG 74 far 0 73 0 - 6.6-9.1 QD2 LEU 68 - H ARG 374 far 0 73 0 - 8.9-25.7 Violated in 0 structures by 0.00 A. Peak 1001 from n15no.peaks (-0.64, 8.35, 112.81 ppm; 5.12 A increased from 4.82 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + H ARG 74 OK 100 100 100 100 4.5-5.1 1790=99, 1783/3.6=87...(10) Violated in 0 structures by 0.00 A. Peak 1002 from n15no.peaks (0.27, 8.35, 112.81 ppm; 4.73 A): 2 out of 4 assignments used, quality = 0.99: QD1 LEU 73 + H ARG 74 OK 99 99 100 100 3.1-3.8 1929=83, 1928/290=75...(10) ?HB3 LEU 73 + H ARG 74 OK 27 39 100 69 2.4-2.9 237/3.6=19, 1777/1001=19...(8) HB3 ARG 44 - H ARG 374 far 0 81 0 - 8.9-32.7 HB3 ARG 44 - H ARG 74 far 0 81 0 - 9.3-11.3 Violated in 0 structures by 0.00 A. Peak 1003 from n15no.peaks (0.77, 8.35, 112.81 ppm; 4.15 A): 3 out of 4 assignments used, quality = 0.99: ?HB3 LEU 73 + H ARG 74 OK 90 97 100 93 2.4-2.9 8122/996=56, 236/3.6=31...(9) QD1 LEU 84 + H ARG 74 OK 62 63 100 99 3.0-4.1 2683/2706=41...(15) HG LEU 73 + H ARG 74 OK 61 73 85 98 4.1-5.0 3.0/1004=57, 2.1/1929=52...(9) QD1 LEU 87 - H ARG 74 far 2 63 3 - 4.7-6.6 Violated in 0 structures by 0.00 A. Peak 1004 from n15no.peaks (0.89, 8.35, 112.81 ppm; 4.34 A): 1 out of 6 assignments used, quality = 0.40: ?HB3 LEU 73 + H ARG 74 OK 40 100 100 40 2.4-2.9 8187/1001=24, 2681/2704=21 QG2 VAL 77 - H ARG 74 far 15 100 15 - 4.7-5.3 QD2 LEU 86 - H ARG 74 far 0 100 0 - 6.4-9.1 QG1 VAL 77 - H ARG 74 far 0 96 0 - 6.5-7.6 QG1 VAL 88 - H ARG 74 far 0 90 0 - 9.2-10.9 QD2 LEU 86 - H ARG 374 far 0 100 0 - 9.5-24.7 Violated in 0 structures by 0.00 A. Peak 1005 from n15no.peaks (2.38, 9.83, 119.07 ppm; 4.13 A): 1 out of 1 assignment used, quality = 0.97: HG2 GLU 76 + H GLU 76 OK 97 97 100 100 2.3-3.0 1.8/1011=71, 2737=69...(9) Violated in 0 structures by 0.00 A. Peak 1007 from n15no.peaks (0.90, 9.83, 119.07 ppm; 4.03 A): 1 out of 5 assignments used, quality = 0.96: QG2 VAL 77 + H GLU 76 OK 96 96 100 100 3.0-3.3 1741=82, 1737/294=68...(12) QG1 VAL 77 - H GLU 76 far 7 100 8 - 4.5-5.2 QD2 LEU 86 - H GLU 376 far 0 99 0 - 8.0-25.4 QD2 LEU 86 - H GLU 76 far 0 99 0 - 9.1-12.3 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 4 assignments used, quality = 0.82: QD1 LEU 84 + H GLU 76 OK 82 99 83 100 5.4-6.2 2697/3.9=81, 3007/3.5=79...(8) QD2 LEU 45 - H GLU 376 far 0 89 0 - 6.5-29.8 QD1 LEU 87 - H GLU 76 far 0 99 0 - 8.6-10.2 Violated in 18 structures by 0.26 A. Peak 1009 from n15no.peaks (1.51, 9.83, 119.07 ppm; 5.50 A increased from 4.58 A): 2 out of 5 assignments used, quality = 0.87: HG3 ARG 70 + H GLU 76 OK 83 87 100 95 4.9-5.7 2594/310=59, 2604/305=47...(5) HB3 LYS 80 + H GLU 76 OK 25 96 50 52 5.8-8.8 2849/1008=50, 2851/1012=4 HB3 ARG 78 - H GLU 76 far 0 87 0 - 6.2-6.7 HB2 ARG 44 - H GLU 376 far 0 99 0 - 7.3-32.4 Violated in 1 structures by 0.00 A. Peak 1010 from n15no.peaks (2.01, 9.83, 119.07 ppm; 3.30 A): 2 out of 3 assignments used, quality = 0.94: QB GLU 76 + H GLU 76 OK 85 85 100 100 2.1-2.8 3.1=100 QG PRO 75 + H GLU 76 OK 60 76 100 79 3.1-3.4 2.2/310=39, 2.2/311=38...(6) QB GLN 82 - H GLU 76 far 0 97 0 - 7.7-9.7 Violated in 0 structures by 0.00 A. Peak 1011 from n15no.peaks (2.29, 9.83, 119.07 ppm; 4.32 A increased from 4.06 A): 1 out of 3 assignments used, quality = 1.00: HG3 GLU 76 + H GLU 76 OK 100 100 100 100 1.9-4.2 1.8/1005=82, 2741=79...(8) HG2 GLU 41 - H GLU 376 far 0 65 0 - 9.2-36.9 HG2 PRO 40 - H GLU 376 far 0 78 0 - 9.9-32.8 Violated in 0 structures by 0.00 A. Peak 1012 from n15no.peaks (1.80, 9.83, 119.07 ppm; 3.87 A): 2 out of 6 assignments used, quality = 0.85: HB3 ARG 74 + H GLU 76 OK 69 100 100 69 2.3-3.2 4.8/310=33, 4.8/311=32 QE MET 83 + H GLU 76 OK 51 76 100 67 3.4-4.1 1643/3.5=41, 1647/306=16...(5) HG2 ARG 78 - H GLU 76 far 0 63 0 - 6.4-8.2 HB3 GLU 41 - H GLU 376 far 0 100 0 - 6.9-35.6 HG LEU 84 - H GLU 76 far 0 78 0 - 7.2-9.2 HG LEU 86 - H GLU 376 far 0 98 0 - 9.2-31.1 Violated in 0 structures by 0.00 A. Peak 1014 from n15no.peaks (1.87, 9.83, 119.07 ppm; 3.86 A): 0 out of 2 assignments used, quality = 0.00: HB2 LYS 80 - H GLU 76 far 0 100 0 - 6.1-8.0 QB ARG 66 - H GLU 76 far 0 97 0 - 8.7-10.6 Violated in 20 structures by 3.21 A. Peak 1015 from n15no.peaks (2.36, 7.78, 114.15 ppm; 4.19 A): 1 out of 1 assignment used, quality = 0.57: HG2 GLU 76 + H VAL 77 OK 57 57 100 99 2.6-3.1 2.5/1017=72, 1.8/2755=63...(7) Violated in 0 structures by 0.00 A. Peak 1016 from n15no.peaks (2.20, 7.78, 114.15 ppm; 3.70 A increased from 3.49 A): 1 out of 4 assignments used, quality = 0.98: HB VAL 77 + H VAL 77 OK 98 98 100 100 3.2-3.7 2774=86, 2.1/1737=81...(9) HB2 MET 83 - H VAL 77 far 0 83 0 - 6.1-7.3 HG3 GLU 41 - H VAL 377 far 0 99 0 - 9.5-38.1 HG3 GLU 81 - H VAL 77 far 0 83 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 1017 from n15no.peaks (2.00, 7.78, 114.15 ppm; 3.92 A increased from 3.69 A): 1 out of 4 assignments used, quality = 1.00: QB GLU 76 + H VAL 77 OK 100 100 100 100 3.6-3.8 3.9=97, 3.1/294=69...(7) QG PRO 75 - H VAL 77 far 0 98 0 - 5.0-5.2 QB GLN 82 - H VAL 77 far 0 100 0 - 6.7-8.9 QB ARG 70 - H VAL 77 far 0 89 0 - 6.7-8.3 Violated in 0 structures by 0.00 A. Peak 1018 from n15no.peaks (1.75, 7.78, 114.15 ppm; 3.63 A): 1 out of 6 assignments used, quality = 0.60: QE MET 83 + H VAL 77 OK 60 71 95 90 2.7-4.3 1025/295=63...(3) HG2 ARG 78 - H VAL 77 far 4 83 5 - 4.0-5.8 QD LYS 80 - H VAL 77 far 0 99 0 - 5.6-9.0 HG2 ARG 70 - H VAL 77 far 0 100 0 - 7.2-8.2 QB LEU 84 - H VAL 77 far 0 99 0 - 9.4-9.9 Violated in 2 structures by 0.04 A. Peak 1019 from n15no.peaks (1.53, 7.78, 114.15 ppm; 4.78 A increased from 4.02 A): 1 out of 4 assignments used, quality = 1.00: HB3 ARG 78 + H VAL 77 OK 100 100 100 100 4.4-4.8 1026/295=86...(5) HG3 ARG 70 - H VAL 77 far 0 100 0 - 6.7-7.6 HB2 ARG 44 - H VAL 377 far 0 60 0 - 9.3-34.1 Violated in 2 structures by 0.01 A. Peak 1020 from n15no.peaks (3.07, 8.03, 122.12 ppm; 4.88 A increased from 4.59 A): 1 out of 2 assignments used, quality = 1.00: HD2 ARG 78 + H ARG 78 OK 100 100 100 100 3.8-4.8 2806/1026=78...(11) HE2 LYS 80 - H ARG 78 far 5 93 5 - 5.1-9.0 Violated in 1 structures by 0.00 A. Peak 1021 from n15no.peaks (2.77, 8.03, 122.12 ppm; 5.34 A increased from 4.74 A): 1 out of 1 assignment used, quality = 1.00: HD3 ARG 78 + H ARG 78 OK 100 100 100 100 3.9-5.3 1.8/1020=90, 2837=87...(11) Violated in 1 structures by 0.00 A. Peak 1022 from n15no.peaks (2.60, 8.03, 122.12 ppm; 5.50 A increased from 4.69 A): 1 out of 3 assignments used, quality = 1.00: HG2 MET 83 + H ARG 78 OK 100 100 100 100 4.6-5.6 3.3/1025=96, 2946/4.0=77...(4) HD3 ARG 44 - H ARG 378 far 0 96 0 - 8.5-33.2 HB2 CYS 69 - H ARG 78 far 0 100 0 - 9.4-10.9 Violated in 2 structures by 0.00 A. Peak 1023 from n15no.peaks (2.39, 8.03, 122.12 ppm; 4.91 A increased from 4.62 A): 1 out of 4 assignments used, quality = 0.96: HG2 GLU 76 + H ARG 78 OK 96 100 100 96 4.6-4.9 2737/296=57, 2744/300=56...(5) HG2 GLU 81 - H ARG 78 far 0 68 0 - 8.8-11.8 HG2 GLU 81 - H ARG 378 far 0 68 0 - 9.3-26.7 HG2 GLU 85 - H ARG 78 far 0 100 0 - 9.8-11.9 Violated in 2 structures by 0.00 A. Peak 1024 from n15no.peaks (2.19, 8.03, 122.12 ppm; 3.67 A): 1 out of 1 assignment used, quality = 0.99: HB VAL 77 + H ARG 78 OK 99 100 100 99 3.3-4.2 2759=84, 2.1/1027=76...(6) Violated in 3 structures by 0.07 A. Peak 1025 from n15no.peaks (1.75, 8.03, 122.12 ppm; 3.27 A): 1 out of 6 assignments used, quality = 0.66: QE MET 83 + H ARG 78 OK 66 71 100 94 2.0-3.7 1730/1027=47...(9) HG2 ARG 78 - H ARG 78 poor 17 83 20 - 2.6-4.2 QD LYS 80 - H ARG 78 far 0 99 0 - 5.3-8.7 HG2 ARG 70 - H ARG 78 far 0 100 0 - 8.1-8.9 QB LEU 84 - H ARG 78 far 0 99 0 - 8.7-9.2 Violated in 2 structures by 0.03 A. Peak 1026 from n15no.peaks (1.52, 8.03, 122.12 ppm; 3.48 A): 1 out of 4 assignments used, quality = 0.99: HB3 ARG 78 + H ARG 78 OK 99 100 100 100 2.6-3.0 4.0=65, 1729/1027=44...(13) HB3 LYS 80 - H ARG 78 far 0 68 0 - 6.5-8.5 HG3 ARG 70 - H ARG 78 far 0 100 0 - 7.3-8.7 Violated in 0 structures by 0.00 A. Peak 1027 from n15no.peaks (0.89, 8.03, 122.12 ppm; 3.33 A): 1 out of 5 assignments used, quality = 1.00: QG2 VAL 77 + H ARG 78 OK 100 100 100 100 2.0-2.8 1738=84, 1737/295=57...(15) QG1 VAL 77 - H ARG 78 far 12 96 13 - 2.3-4.2 QD2 LEU 86 - H ARG 78 far 0 100 0 - 7.5-11.1 QD2 LEU 86 - H ARG 378 far 0 100 0 - 7.8-24.6 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 5 assignments used, quality = 1.00: QG2 VAL 77 + H VAL 77 OK 99 100 100 100 1.8-2.0 1737=88, 2.1/1016=44...(17) QG1 VAL 77 + H VAL 77 OK 91 96 98 98 3.0-3.4 2.1/1737=58, 2763=46...(12) QD2 LEU 86 - H VAL 377 far 0 100 0 - 8.4-25.7 QD2 LEU 86 - H VAL 77 far 0 100 0 - 8.6-12.1 Violated in 0 structures by 0.00 A. Peak 1029 from n15no.peaks (3.07, 8.54, 115.25 ppm; 4.64 A): 1 out of 3 assignments used, quality = 1.00: HD2 ARG 78 + H SER 79 OK 100 100 100 100 3.6-4.4 3.9/1035=69, 1.8/1030=67...(10) HE2 LYS 80 - H SER 79 far 7 93 8 - 4.9-7.5 HB2 CYS 49 - H SER 379 far 0 93 0 - 9.5-36.7 Violated in 0 structures by 0.00 A. Peak 1030 from n15no.peaks (2.76, 8.54, 115.25 ppm; 5.13 A increased from 4.56 A): 1 out of 1 assignment used, quality = 0.96: HD3 ARG 78 + H SER 79 OK 96 96 100 100 3.9-5.0 1.8/1029=90, 3.9/1035=80...(8) Violated in 0 structures by 0.00 A. Peak 1031 from n15no.peaks (2.47, 8.54, 115.25 ppm; 4.14 A increased from 3.68 A): 1 out of 5 assignments used, quality = 0.54: QG GLN 82 + H SER 79 OK 54 63 100 86 1.9-4.0 2934=56, 1056/322=42...(4) QB GLU 90 - H SER 379 far 0 100 0 - 7.8-27.3 HG3 GLN 71 - H SER 379 far 0 73 0 - 8.8-29.2 QG GLN 82 - H SER 379 far 0 63 0 - 9.3-23.7 HG3 GLN 64 - H SER 379 far 0 98 0 - 9.4-26.7 Violated in 0 structures by 0.00 A. Peak 1032 from n15no.peaks (2.36, 8.54, 115.25 ppm; 3.57 A): 0 out of 2 assignments used, quality = 0.00: HG2 GLU 76 - H SER 79 far 0 57 0 - 8.0-9.0 HG2 GLU 67 - H SER 379 far 0 89 0 - 9.4-27.2 Violated in 20 structures by 4.95 A. Peak 1033 from n15no.peaks (1.85, 8.54, 115.25 ppm; 3.63 A): 0 out of 3 assignments used, quality = 0.00: HB2 LYS 80 - H SER 79 far 0 81 0 - 6.1-7.3 QB ARG 66 - H SER 79 far 0 98 0 - 9.4-10.9 HB2 LYS 80 - H SER 379 far 0 81 0 - 9.9-25.3 Violated in 20 structures by 3.16 A. Peak 1034 from n15no.peaks (1.76, 8.54, 115.25 ppm; 3.64 A): 2 out of 9 assignments used, quality = 0.98: QE MET 83 + H SER 79 OK 90 97 98 96 2.6-4.2 1645/1035=42...(12) HG2 ARG 78 + H SER 79 OK 78 99 80 98 4.1-4.3 2.9/1035=57, 2830=51...(7) QD LYS 80 - H SER 79 far 0 81 0 - 5.0-7.9 QB LEU 84 - H SER 79 far 0 99 0 - 7.3-8.2 HB2 LEU 86 - H SER 79 far 0 100 0 - 8.1-10.9 HB2 LEU 86 - H SER 379 far 0 100 0 - 8.4-27.9 HG2 ARG 70 - H SER 79 far 0 87 0 - 9.0-10.5 QD LYS 80 - H SER 379 far 0 81 0 - 9.6-22.4 Violated in 2 structures by 0.01 A. Peak 1035 from n15no.peaks (1.51, 8.54, 115.25 ppm; 3.59 A): 1 out of 5 assignments used, quality = 0.85: HB3 ARG 78 + H SER 79 OK 85 87 100 98 1.9-2.4 3.0/328=61, 4.6=46...(9) HB3 LYS 80 - H SER 79 far 0 96 0 - 6.3-7.2 HG3 ARG 70 - H SER 79 far 0 87 0 - 8.1-10.5 HB3 LYS 80 - H SER 379 far 0 96 0 - 9.4-24.3 Violated in 0 structures by 0.00 A. Peak 1036 from n15no.peaks (0.90, 8.54, 115.25 ppm; 5.47 A increased from 4.86 A): 1 out of 6 assignments used, quality = 0.96: QG2 VAL 77 + H SER 79 OK 96 96 100 100 5.1-5.7 2766=94, 1729/1035=82...(8) QG1 VAL 77 - H SER 79 far 12 100 13 - 4.4-7.3 QD2 LEU 86 - H SER 79 far 7 99 8 - 5.7-9.9 QD2 LEU 86 - H SER 379 far 0 99 0 - 6.2-25.1 QQG VAL 104 - H SER 379 far 0 68 0 - 9.2-23.8 Violated in 2 structures by 0.02 A. Peak 1037 from n15no.peaks (2.99, 9.09, 119.98 ppm; 4.77 A): 1 out of 2 assignments used, quality = 0.99: HE3 LYS 80 + H LYS 80 OK 99 99 100 100 1.9-4.2 1.8/1039=83, 2895=64...(12) HE3 LYS 80 - H LYS 380 far 0 99 0 - 8.6-22.2 Violated in 0 structures by 0.00 A. Peak 1039 from n15no.peaks (3.08, 9.09, 119.98 ppm; 4.62 A): 1 out of 5 assignments used, quality = 1.00: HE2 LYS 80 + H LYS 80 OK 100 100 100 100 1.7-4.2 1.8/1037=75, 2893=60...(13) HD2 ARG 66 - H LYS 80 far 0 99 0 - 6.9-10.0 HD2 ARG 78 - H LYS 80 far 0 87 0 - 7.2-7.9 HB2 CYS 49 - H LYS 380 far 0 100 0 - 7.9-33.4 HE2 LYS 80 - H LYS 380 far 0 100 0 - 9.8-21.1 Violated in 0 structures by 0.00 A. Peak 1040 from n15no.peaks (1.76, 9.09, 119.98 ppm; 4.26 A): 2 out of 11 assignments used, quality = 0.99: QD LYS 80 + H LYS 80 OK 93 93 100 100 1.9-4.3 2.5/1039=60, 5.1=58...(12) QE MET 83 + H LYS 80 OK 83 87 100 95 3.1-4.7 1639/3.0=70, 1650=42...(7) HB2 LEU 86 - H LYS 380 far 5 98 5 - 4.6-26.3 QB LEU 84 - H LYS 80 far 0 100 0 - 5.6-6.2 HG2 ARG 70 - H LYS 80 far 0 97 0 - 6.6-8.5 HG LEU 89 - H LYS 380 far 0 73 0 - 7.4-25.0 HG2 ARG 78 - H LYS 80 far 0 95 0 - 7.7-8.4 QD LYS 80 - H LYS 380 far 0 93 0 - 9.0-19.3 HB2 LEU 86 - H LYS 80 far 0 98 0 - 9.5-12.2 QB LEU 84 - H LYS 380 far 0 100 0 - 9.9-18.4 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 3 assignments used, quality = 1.00: HG3 LYS 80 + H LYS 80 OK 100 100 100 100 1.9-4.5 5.1=82, 3.6/1039=60...(7) HG3 LYS 80 - H LYS 380 far 0 100 0 - 8.6-22.4 Violated in 0 structures by 0.00 A. Peak 1042 from n15no.peaks (1.51, 9.09, 119.98 ppm; 4.42 A): 1 out of 7 assignments used, quality = 0.96: HB3 LYS 80 + H LYS 80 OK 96 96 100 100 2.4-3.6 4.0=100 HB3 ARG 78 - H LYS 80 far 0 87 0 - 5.5-6.2 HG3 ARG 70 - H LYS 80 far 0 87 0 - 5.9-8.6 HB3 LYS 80 - H LYS 380 far 0 96 0 - 7.6-20.3 HB2 ARG 44 - H LYS 380 far 0 99 0 - 8.0-33.0 HB3 LEU 68 - H LYS 380 far 0 100 0 - 8.8-26.8 Violated in 0 structures by 0.00 A. Peak 1043 from n15no.peaks (1.88, 9.09, 119.98 ppm; 4.43 A): 1 out of 5 assignments used, quality = 0.99: HB2 LYS 80 + H LYS 80 OK 99 99 100 100 2.1-3.6 4.0=100 QB ARG 66 - H LYS 80 far 0 87 0 - 6.2-8.1 QB ALA 61 - H LYS 380 far 0 93 0 - 8.6-19.8 HB2 LYS 80 - H LYS 380 far 0 99 0 - 8.8-21.1 QB ARG 66 - H LYS 380 far 0 87 0 - 9.9-16.7 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 10 assignments used, quality = 0.81: HE2 LYS 80 + H GLU 81 OK 81 81 100 100 1.8-5.0 2.5/2896=75, 3.6/1047=72...(10) HB2 CYS 49 - H GLU 381 far 0 81 0 - 5.8-32.5 HD3 ARG 66 - H GLU 81 far 0 78 0 - 5.9-9.5 HD2 ARG 66 - H GLU 81 far 0 60 0 - 6.0-9.1 HB3 PHE 47 - H GLU 381 far 0 71 0 - 7.0-28.7 HD3 ARG 66 - H GLU 381 far 0 78 0 - 7.2-20.0 HE2 LYS 80 - H GLU 381 far 0 81 0 - 7.6-21.2 HD2 ARG 66 - H GLU 381 far 0 60 0 - 7.9-19.9 HD2 ARG 78 - H GLU 81 far 0 100 0 - 8.3-9.1 HB3 PHE 92 - H GLU 381 far 0 98 0 - 8.9-25.0 Violated in 0 structures by 0.00 A. Peak 1046 from n15no.peaks (0.74, 8.71, 116.92 ppm; 5.50 A increased from 4.55 A): 1 out of 9 assignments used, quality = 1.00: QD1 LEU 84 + H GLU 81 OK 100 100 100 100 4.1-5.6 1080/337=71, 1074/350=66...(7) QD1 LEU 87 - H GLU 381 far 0 100 0 - 6.3-21.5 QD2 LEU 89 - H GLU 381 far 0 100 0 - 6.7-20.5 QD1 LEU 87 - H GLU 81 far 0 100 0 - 6.8-9.6 QD2 LEU 89 - H GLU 81 far 0 100 0 - 7.4-12.4 QD1 LEU 65 - H GLU 381 far 0 95 0 - 9.0-18.8 QD1 LEU 84 - H GLU 381 far 0 100 0 - 9.4-18.6 QD2 LEU 45 - H GLU 381 far 0 97 0 - 9.7-29.3 Violated in 6 structures by 0.04 A. Peak 1047 from n15no.peaks (1.16, 8.71, 116.92 ppm; 4.38 A): 1 out of 3 assignments used, quality = 0.98: HG3 LYS 80 + H GLU 81 OK 98 99 100 99 2.6-4.9 3.0/1049=71, 3.0/1048=66...(5) HG3 LYS 80 - H GLU 381 far 0 99 0 - 7.0-21.8 Violated in 3 structures by 0.03 A. Peak 1048 from n15no.peaks (1.51, 8.71, 116.92 ppm; 4.20 A increased from 3.74 A): 1 out of 8 assignments used, quality = 0.95: HB3 LYS 80 + H GLU 81 OK 95 96 100 100 2.2-4.2 1.8/1049=84, 4.7=74...(8) HB3 LYS 80 - H GLU 381 far 0 96 0 - 5.9-19.9 HB3 LEU 68 - H GLU 381 far 0 100 0 - 6.4-26.2 HB3 ARG 78 - H GLU 81 far 0 87 0 - 6.8-7.5 HG3 ARG 70 - H GLU 81 far 0 87 0 - 7.0-9.9 HB2 ARG 44 - H GLU 381 far 0 99 0 - 9.1-32.7 QB ALA 117 - H GLU 81 far 0 96 0 - 9.3-18.0 Violated in 3 structures by 0.02 A. Peak 1049 from n15no.peaks (1.89, 8.71, 116.92 ppm; 3.89 A increased from 3.11 A): 1 out of 9 assignments used, quality = 0.82: HB2 LYS 80 + H GLU 81 OK 82 83 100 99 2.7-3.9 1.8/1048=67, 4.7=59...(7) HB2 LYS 80 - H GLU 381 far 0 83 0 - 6.9-20.8 HB3 GLU 113 - H GLU 81 far 0 71 0 - 7.2-16.2 QB ALA 61 - H GLU 381 far 0 100 0 - 7.4-18.6 HB3 GLU 113 - H GLU 381 far 0 71 0 - 8.0-18.5 HB3 PRO 109 - H GLU 81 far 0 99 0 - 8.8-18.6 HB3 PRO 112 - H GLU 381 far 0 92 0 - 9.5-20.5 HB3 PRO 112 - H GLU 81 far 0 92 0 - 9.7-14.1 HG LEU 96 - H GLU 381 far 0 85 0 - 9.8-27.6 Violated in 1 structures by 0.01 A. Peak 1050 from n15no.peaks (2.00, 8.71, 116.92 ppm; 3.27 A increased from 3.08 A): 1 out of 12 assignments used, quality = 0.80: HB2 GLU 81 + H GLU 81 OK 80 87 100 92 2.6-3.6 3.7=67, 3.0/1051=45...(4) HB2 GLU 81 - H GLU 381 far 0 87 0 - 3.9-19.5 QB GLN 82 - H GLU 81 far 0 100 0 - 3.9-4.9 QG PRO 75 - H GLU 81 far 0 98 0 - 5.5-7.0 HB2 GLU 113 - H GLU 81 far 0 81 0 - 6.0-15.2 HG LEU 93 - H GLU 381 far 0 100 0 - 6.2-29.6 QB ARG 70 - H GLU 81 far 0 89 0 - 6.7-9.7 QB GLN 82 - H GLU 381 far 0 100 0 - 7.2-20.9 HB2 GLU 113 - H GLU 381 far 0 81 0 - 7.7-19.4 QB ARG 70 - H GLU 381 far 0 89 0 - 8.3-20.6 QG PRO 75 - H GLU 381 far 0 98 0 - 9.7-20.9 QB GLU 76 - H GLU 81 far 0 100 0 - 9.9-10.8 Violated in 4 structures by 0.04 A. Peak 1051 from n15no.peaks (2.20, 8.71, 116.92 ppm; 3.63 A): 1 out of 5 assignments used, quality = 0.79: HG3 GLU 81 + H GLU 81 OK 79 83 100 95 1.8-3.7 3.0/1050=61, 1.8/2912=59...(5) HG3 GLU 81 - H GLU 381 far 2 83 3 - 3.8-20.4 HB2 MET 83 - H GLU 81 far 0 83 0 - 5.3-7.1 HG3 GLU 113 - H GLU 81 far 0 73 0 - 6.2-13.3 HG3 GLU 113 - H GLU 381 far 0 73 0 - 7.2-17.8 Violated in 1 structures by 0.00 A. Peak 1052 from n15no.peaks (2.42, 8.71, 116.92 ppm; 3.69 A): 2 out of 8 assignments used, quality = 0.90: HG2 GLU 81 + H GLU 81 OK 87 99 90 98 2.0-4.4 1.8/1051=75, 2912=69...(4) QG GLN 82 + H GLU 81 OK 24 83 48 62 3.5-6.0 4.2/335=43, 4.5/336=29 HG2 GLU 81 - H GLU 381 far 2 99 3 - 3.4-20.3 HG3 GLN 71 - H GLU 381 far 0 73 0 - 4.4-25.6 QG GLN 105 - H GLU 381 far 0 71 0 - 5.3-30.5 QG GLN 82 - H GLU 381 far 0 83 0 - 7.4-21.7 HG2 GLU 60 - H GLU 381 far 0 85 0 - 7.5-23.6 HB2 PRO 98 - H GLU 381 far 0 68 0 - 9.3-38.3 Violated in 2 structures by 0.03 A. Peak 1053 from n15no.peaks (3.85, 7.85, 118.66 ppm; 3.98 A): 1 out of 3 assignments used, quality = 0.96: HA GLU 81 + H GLN 82 OK 96 96 100 100 3.3-3.5 3.6=100 HA2 GLY 110 - H GLN 82 far 0 68 0 - 6.9-15.3 HA GLU 81 - H GLN 382 far 0 96 0 - 7.9-20.2 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 5 assignments used, quality = 0.82: HE2 LYS 80 + H GLN 82 OK 82 95 100 86 3.6-5.5 2894/335=60, 3.6/1061=33...(5) HB2 CYS 49 - H GLN 382 far 2 95 3 - 5.5-33.6 HD2 ARG 66 - H GLN 82 far 0 100 0 - 8.0-11.0 HD2 ARG 66 - H GLN 382 far 0 100 0 - 8.4-22.1 HE2 LYS 80 - H GLN 382 far 0 95 0 - 8.6-22.8 Violated in 2 structures by 0.01 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: HG2 GLN 64 - H GLN 382 far 0 95 0 - 7.4-21.8 HB3 TRP 72 - H GLN 382 far 0 73 0 - 9.7-29.0 HA ARG 44 - H GLN 382 far 0 99 0 - 9.8-31.3 Violated in 20 structures by 15.65 A. Peak 1056 from n15no.peaks (2.47, 7.85, 118.66 ppm; 3.62 A increased from 3.22 A): 1 out of 7 assignments used, quality = 0.73: QG GLN 82 + H GLN 82 OK 73 81 100 90 1.9-3.7 4.2=66, 305/3.0=37...(4) QB GLU 90 - H GLN 382 far 0 100 0 - 4.4-25.1 HG3 GLN 64 - H GLN 382 far 0 90 0 - 5.9-23.1 HG3 GLN 71 - H GLN 382 far 0 89 0 - 6.2-27.2 HG2 GLU 113 - H GLN 82 far 0 100 0 - 7.9-14.7 QG GLN 82 - H GLN 382 far 0 81 0 - 8.3-22.3 HG2 GLU 113 - H GLN 382 far 0 100 0 - 9.2-18.4 Violated in 1 structures by 0.00 A. Peak 1057 from n15no.peaks (2.37, 7.85, 118.66 ppm; 3.41 A): 0 out of 7 assignments used, quality = 0.00: HG2 GLU 85 - H GLN 82 far 2 85 3 - 3.9-5.8 QG GLN 105 - H GLN 382 far 0 60 0 - 5.0-30.2 HG2 GLU 67 - H GLN 382 far 0 100 0 - 6.4-24.4 HG2 GLU 114 - H GLN 82 far 0 85 0 - 6.6-16.4 HG2 GLN 101 - H GLN 382 far 0 100 0 - 7.5-30.9 HB2 PRO 98 - H GLN 382 far 0 63 0 - 7.7-38.0 HG2 GLU 85 - H GLN 382 far 0 85 0 - 8.1-23.0 Violated in 20 structures by 2.16 A. Peak 1058 from n15no.peaks (2.23, 7.85, 118.66 ppm; 3.85 A): 2 out of 6 assignments used, quality = 0.98: HG3 GLU 81 + H GLN 82 OK 97 99 100 98 2.1-4.1 2914=77, 3.0/1062=56...(5) HB2 MET 83 + H GLN 82 OK 31 99 38 83 4.0-5.8 4.0/338=48, 1.8/1061=37...(5) HG3 GLU 67 - H GLN 382 far 0 65 0 - 5.3-24.8 HG3 GLU 81 - H GLN 382 far 0 99 0 - 5.8-22.4 HG3 GLU 113 - H GLN 82 far 0 100 0 - 7.3-13.4 HG3 GLU 113 - H GLN 382 far 0 100 0 - 8.9-18.3 Violated in 2 structures by 0.02 A. Peak 1059 from n15no.peaks (1.91, 7.85, 118.66 ppm; 3.43 A): 0 out of 7 assignments used, quality = 0.00: QB ARG 46 - H GLN 382 far 2 87 3 - 3.5-28.0 HB2 LEU 93 - H GLN 382 far 0 73 0 - 5.4-28.8 HB3 GLU 113 - H GLN 82 far 0 96 0 - 8.2-16.2 QB ALA 61 - H GLN 382 far 0 95 0 - 8.6-19.2 HB3 PRO 109 - H GLN 82 far 0 83 0 - 9.6-17.7 HB3 PRO 112 - H GLN 82 far 0 100 0 - 9.9-14.4 HB3 GLU 113 - H GLN 382 far 0 96 0 - 9.9-19.5 Violated in 20 structures by 7.64 A. Peak 1060 from n15no.peaks (1.51, 7.85, 118.66 ppm; 4.22 A): 0 out of 6 assignments used, quality = 0.00: HB3 LYS 80 - H GLN 82 far 14 96 15 - 4.4-5.7 HB3 ARG 78 - H GLN 82 far 0 87 0 - 5.5-6.2 HB3 LYS 80 - H GLN 382 far 0 96 0 - 7.0-22.1 HG3 ARG 70 - H GLN 82 far 0 87 0 - 7.5-10.8 HB3 LEU 68 - H GLN 382 far 0 100 0 - 8.1-27.3 Violated in 20 structures by 0.70 A. Peak 1061 from n15no.peaks (1.65, 7.85, 118.66 ppm; 4.31 A): 2 out of 6 assignments used, quality = 0.52: HB3 MET 83 + H GLN 82 OK 36 89 48 86 3.9-6.0 4.0/338=60, 2.9/2982=31...(5) HG2 LYS 80 + H GLN 82 OK 24 71 65 53 4.1-6.7 3.6/1054=39, 4.1/2905=23 QG ARG 46 - H GLN 382 far 5 100 5 - 3.6-29.1 HG2 LYS 80 - H GLN 382 far 0 71 0 - 8.2-23.3 QG ARG 48 - H GLN 382 far 0 60 0 - 9.3-29.1 Violated in 0 structures by 0.00 A. Peak 1062 from n15no.peaks (1.97, 7.85, 118.66 ppm; 3.93 A increased from 3.50 A): 1 out of 8 assignments used, quality = 0.58: HB3 GLU 81 + H GLN 82 OK 58 60 100 96 3.1-4.0 4.4=72, 3.0/2914=54...(4) HB3 GLN 101 - H GLN 382 far 0 87 0 - 6.1-32.6 HB3 GLU 81 - H GLN 382 far 0 60 0 - 6.5-22.4 QG PRO 75 - H GLN 82 far 0 87 0 - 6.5-8.0 QB ARG 70 - H GLN 82 far 0 97 0 - 7.4-10.3 HG LEU 93 - H GLN 382 far 0 63 0 - 8.2-29.3 HB3 PRO 98 - H GLN 382 far 0 83 0 - 8.8-38.0 QG PRO 75 - H GLN 382 far 0 87 0 - 9.9-23.0 Violated in 3 structures by 0.02 A. Peak 1063 from n15no.peaks (1.29, 6.67, 114.91 ppm; 4.72 A): 1 out of 6 assignments used, quality = 0.95: HG3 GLN 91 + HE21 GLN 91 OK 95 95 100 100 2.1-4.1 3.5=100 HB3 LEU 62 - HE21 GLN 391 lone 0 78 35 1 1.7-19.6 HB3 LEU 62 - HE21 GLN 91 far 0 78 0 - 5.9-12.1 QG2 THR 56 - HE21 GLN 91 far 0 98 0 - 6.8-12.0 QG2 THR 56 - HE21 GLN 391 far 0 98 0 - 7.2-13.0 HG3 GLN 91 - HE21 GLN 391 far 0 95 0 - 8.8-19.5 Violated in 0 structures by 0.00 A. Peak 1064 from n15no.peaks (1.62, 6.67, 114.91 ppm; 4.31 A): 1 out of 10 assignments used, quality = 0.97: QB ALA 95 + HE21 GLN 91 OK 97 99 100 98 1.9-4.2 1719/1.7=76, 1720=65...(7) QG ARG 66 - HE21 GLN 391 poor 14 63 23 - 2.5-19.4 QG ARG 48 - HE21 GLN 91 far 12 100 13 - 3.7-6.4 QB ALA 95 - HE21 GLN 391 far 0 99 0 - 6.5-12.5 QG ARG 66 - HE21 GLN 91 far 0 63 0 - 8.0-11.9 QB ALA 43 - HE21 GLN 91 far 0 97 0 - 8.5-11.0 QG ARG 46 - HE21 GLN 91 far 0 63 0 - 8.6-11.5 HG2 LYS 80 - HE21 GLN 391 far 0 100 0 - 9.1-29.2 QG ARG 48 - HE21 GLN 391 far 0 100 0 - 9.3-23.1 HG LEU 45 - HE21 GLN 91 far 0 100 0 - 9.8-13.1 Violated in 0 structures by 0.00 A. Peak 1065 from n15no.peaks (1.83, 6.67, 114.91 ppm; 4.43 A): 1 out of 7 assignments used, quality = 0.99: HG2 GLN 91 + HE21 GLN 91 OK 99 99 100 100 2.1-4.1 3.5=100 HG3 PRO 112 - HE21 GLN 391 far 15 98 15 - 1.5-20.1 HG3 PRO 112 - HE21 GLN 91 far 0 98 0 - 5.2-14.2 HG LEU 87 - HE21 GLN 91 far 0 78 0 - 7.6-10.9 HB ILE 100 - HE21 GLN 91 far 0 90 0 - 9.5-12.7 HG LEU 84 - HE21 GLN 391 far 0 96 0 - 9.5-25.2 HG2 GLN 91 - HE21 GLN 391 far 0 99 0 - 9.8-21.2 Violated in 0 structures by 0.00 A. Peak 1066 from n15no.peaks (3.21, 8.24, 119.02 ppm; 5.29 A): 0 out of 4 assignments used, quality = 0.00: HA LEU 73 - H MET 83 far 0 71 0 - 6.5-7.8 HD2 ARG 70 - H MET 83 far 0 87 0 - 6.7-10.8 QD ARG 74 - H MET 83 far 0 92 0 - 8.6-10.9 HD2 ARG 44 - H MET 383 far 0 65 0 - 8.6-31.6 Violated in 20 structures by 1.76 A. Peak 1067 from n15no.peaks (3.07, 8.24, 119.02 ppm; 5.50 A increased from 4.97 A): 1 out of 8 assignments used, quality = 0.99: HD2 ARG 78 + H MET 83 OK 99 100 100 99 4.9-5.4 2806/1077=71...(5) HE2 LYS 80 - H MET 83 poor 19 93 20 - 4.0-6.9 HB2 CYS 49 - H MET 383 far 2 93 3 - 6.0-33.6 HD3 ARG 66 - H MET 83 far 0 60 0 - 8.0-11.8 HD2 ARG 66 - H MET 83 far 0 78 0 - 8.7-11.1 HE2 LYS 80 - H MET 383 far 0 93 0 - 9.5-22.8 HD3 ARG 66 - H MET 383 far 0 60 0 - 9.8-23.8 HD2 ARG 66 - H MET 383 far 0 78 0 - 10.0-23.8 Violated in 1 structures by 0.01 A. Peak 1068 from n15no.peaks (2.60, 8.24, 119.02 ppm; 3.60 A increased from 3.39 A): 1 out of 4 assignments used, quality = 0.99: HG2 MET 83 + H MET 83 OK 99 100 100 99 1.9-3.6 2984=67, 3.3/1070=52...(13) HB2 CYS 69 - H MET 83 far 0 100 0 - 6.2-7.8 HD3 ARG 44 - H MET 383 far 0 96 0 - 9.4-31.1 HB3 PHE 50 - H MET 383 far 0 87 0 - 9.8-28.3 Violated in 3 structures by 0.02 A. Peak 1069 from n15no.peaks (2.19, 8.24, 119.02 ppm; 3.23 A): 0 out of 2 assignments used, quality = 0.00: HB VAL 77 - H MET 83 far 0 100 0 - 8.4-10.3 HB2 LEU 68 - H MET 383 far 0 73 0 - 9.2-25.7 Violated in 20 structures by 6.14 A. Peak 1070 from n15no.peaks (1.76, 8.24, 119.02 ppm; 3.52 A increased from 3.31 A): 1 out of 10 assignments used, quality = 0.87: QE MET 83 + H MET 83 OK 87 87 100 100 1.9-3.6 1648=65, 3.3/1068=48...(18) QB LEU 84 - H MET 83 far 0 100 0 - 4.2-4.9 HB2 LEU 86 - H MET 83 far 0 98 0 - 4.9-7.8 QD LYS 80 - H MET 83 far 0 93 0 - 5.5-7.2 HG2 ARG 78 - H MET 83 far 0 95 0 - 6.6-7.3 HB2 LEU 86 - H MET 383 far 0 98 0 - 7.4-25.2 HG2 ARG 70 - H MET 83 far 0 97 0 - 7.7-9.7 QD LYS 80 - H MET 383 far 0 93 0 - 8.2-20.0 HG LEU 89 - H MET 83 far 0 73 0 - 8.3-12.8 Violated in 5 structures by 0.01 A. Peak 1072 from n15no.peaks (-0.65, 8.24, 119.02 ppm; 4.98 A): 1 out of 2 assignments used, quality = 0.93: QD2 LEU 73 + H MET 83 OK 93 93 100 100 4.1-5.2 1784/3.0=82...(14) QD2 LEU 73 - H MET 383 far 0 93 0 - 9.6-21.9 Violated in 2 structures by 0.01 A. Peak 1073 from n15no.peaks (0.27, 8.24, 119.02 ppm; 5.50 A increased from 5.16 A): 2 out of 4 assignments used, quality = 0.96: QD1 LEU 73 + H MET 83 OK 94 99 95 100 4.1-6.1 2.1/1072=88, 1924/3.0=80...(14) ?HB3 LEU 73 + H MET 83 OK 34 39 100 88 5.3-6.0 1635/1648=29...(9) QD2 LEU 62 - H MET 83 far 0 96 0 - 9.1-12.1 QD2 LEU 62 - H MET 383 far 0 96 0 - 10.0-15.3 Violated in 0 structures by 0.00 A. Peak 1074 from n15no.peaks (0.73, 8.24, 119.02 ppm; 4.21 A): 1 out of 6 assignments used, quality = 0.99: QD1 LEU 84 + H MET 83 OK 99 99 100 100 3.2-4.2 3025/348=71, 3004/4.0=59...(13) QD1 LEU 87 - H MET 83 far 0 99 0 - 5.0-7.6 QD2 LEU 89 - H MET 83 far 0 100 0 - 7.6-12.0 QD2 LEU 45 - H MET 383 far 0 100 0 - 8.3-30.1 QD1 LEU 87 - H MET 383 far 0 99 0 - 9.8-21.6 Violated in 3 structures by 0.01 A. Peak 1075 from n15no.peaks (0.96, 8.24, 119.02 ppm; 5.50 A increased from 4.93 A): 1 out of 4 assignments used, quality = 1.00: ?HB3 LEU 73 + H MET 83 OK 100 100 100 100 5.3-6.0 1894/1072=82...(9) QD2 LEU 68 - H MET 383 far 10 97 10 - 5.6-22.9 QD1 LEU 93 - H MET 383 far 0 73 0 - 7.3-22.8 QD2 LEU 68 - H MET 83 far 0 97 0 - 9.1-13.1 Violated in 16 structures by 0.18 A. Peak 1076 from n15no.peaks (1.27, 8.24, 119.02 ppm; 5.50 A increased from 4.91 A): 2 out of 2 assignments used, quality = 0.99: HB2 LEU 73 + H MET 83 OK 93 93 100 100 4.2-5.5 1.8/1075=82, 3.1/1072=77...(9) ?HB3 LEU 73 + H MET 83 OK 81 91 100 90 5.3-6.0 1781/1072=63...(5) Violated in 0 structures by 0.00 A. Peak 1077 from n15no.peaks (1.54, 8.24, 119.02 ppm; 4.94 A increased from 3.95 A): 1 out of 3 assignments used, quality = 0.97: HB3 ARG 78 + H MET 83 OK 97 97 100 99 4.1-4.7 1645/1648=77...(5) ?HB3 LEU 73 - H MET 83 poor 13 57 23 - 5.3-6.0 HG3 ARG 70 - H MET 83 far 0 97 0 - 6.7-9.7 Violated in 1 structures by 0.00 A. Peak 1078 from n15no.peaks (2.21, 8.05, 118.79 ppm; 3.41 A): 1 out of 6 assignments used, quality = 0.92: HB2 MET 83 + H LEU 84 OK 92 95 100 98 2.1-3.3 2987=49, 1.8/2985=48...(11) HG3 GLU 81 - H LEU 84 far 0 95 0 - 5.4-6.8 HG3 GLU 113 - H LEU 84 far 0 89 0 - 7.0-14.1 HG3 GLU 113 - H LEU 384 far 0 89 0 - 8.0-19.1 HG3 GLU 81 - H LEU 384 far 0 95 0 - 8.1-24.1 HB VAL 77 - H LEU 84 far 0 90 0 - 9.6-11.2 Violated in 2 structures by 0.00 A. Peak 1079 from n15no.peaks (1.76, 8.05, 118.79 ppm; 2.76 A): 1 out of 11 assignments used, quality = 0.96: QB LEU 84 + H LEU 84 OK 96 99 100 97 2.3-2.7 3.2=62, 2.3/1080=42...(14) QE MET 83 - H LEU 84 far 14 97 15 - 2.3-4.3 QD LYS 80 - H LEU 84 far 0 81 0 - 4.6-7.0 HB2 LEU 86 - H LEU 84 far 0 100 0 - 4.9-7.3 HG2 ARG 70 - H LEU 84 far 0 87 0 - 5.6-8.6 HB2 LEU 86 - H LEU 384 far 0 100 0 - 7.7-23.1 QD LYS 80 - H LEU 384 far 0 81 0 - 7.7-18.2 HG2 ARG 78 - H LEU 84 far 0 99 0 - 8.4-9.3 HB3 GLU 53 - H LEU 384 far 0 63 0 - 9.4-29.1 QB ARG 48 - H LEU 384 far 0 83 0 - 9.6-27.0 Violated in 3 structures by 0.00 A. Peak 1080 from n15no.peaks (0.74, 8.05, 118.79 ppm; 3.34 A): 1 out of 8 assignments used, quality = 1.00: QD1 LEU 84 + H LEU 84 OK 100 100 100 100 1.5-2.9 3025=99, 2.3/1079=75...(17) QD1 LEU 87 - H LEU 84 far 15 100 15 - 3.3-5.5 ?HB3 LEU 73 - H LEU 84 far 12 95 13 - 3.8-5.1 QD2 LEU 89 - H LEU 84 far 0 100 0 - 5.9-10.9 QD1 LEU 65 - H LEU 84 far 0 95 0 - 8.3-10.0 QD2 LEU 45 - H LEU 384 far 0 97 0 - 8.4-27.8 QD1 LEU 87 - H LEU 384 far 0 100 0 - 8.9-19.3 QD2 LEU 89 - H LEU 384 far 0 100 0 - 9.9-19.0 Violated in 0 structures by 0.00 A. Peak 1081 from n15no.peaks (0.27, 8.05, 118.79 ppm; 5.00 A): 2 out of 5 assignments used, quality = 0.99: QD1 LEU 73 + H LEU 84 OK 99 99 100 100 2.3-4.4 2939/1079=80...(19) ?HB3 LEU 73 + H LEU 84 OK 34 39 100 87 3.8-5.1 1073/348=21...(10) QD2 LEU 62 - H LEU 84 far 0 96 0 - 7.6-10.3 QD2 LEU 62 - H LEU 384 far 0 96 0 - 8.8-13.3 HB3 ARG 44 - H LEU 384 far 0 81 0 - 9.1-30.8 Violated in 0 structures by 0.00 A. Peak 1082 from n15no.peaks (-0.65, 8.05, 118.79 ppm; 5.31 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 73 + H LEU 84 OK 99 99 100 100 3.0-4.4 2938/1079=89...(23) QD2 LEU 73 - H LEU 384 far 0 99 0 - 9.8-19.6 Violated in 0 structures by 0.00 A. Peak 1083 from n15no.peaks (2.19, 7.87, 117.57 ppm; 3.22 A): 0 out of 4 assignments used, quality = 0.00: HB2 MET 83 - H GLU 85 far 0 65 0 - 4.3-5.3 HG3 GLU 81 - H GLU 85 far 0 65 0 - 5.2-6.8 HG3 GLU 81 - H GLU 385 far 0 65 0 - 7.8-23.0 HG2 PRO 98 - H GLU 385 far 0 99 0 - 8.2-33.7 Violated in 20 structures by 1.50 A. Peak 1084 from n15no.peaks (2.34, 7.87, 117.57 ppm; 3.16 A): 0 out of 3 assignments used, quality = 0.00: HB VAL 88 - H GLU 85 far 0 95 0 - 4.1-6.2 HB2 LEU 87 - H GLU 85 far 0 98 0 - 5.1-7.6 HB2 LEU 87 - H GLU 385 far 0 98 0 - 9.2-24.2 Violated in 20 structures by 2.01 A. Peak 1085 from n15no.peaks (2.41, 7.87, 117.57 ppm; 3.57 A increased from 3.17 A): 1 out of 7 assignments used, quality = 0.72: HG2 GLU 85 + H GLU 85 OK 72 78 100 92 2.1-3.4 3040=51, 1.8/3037=42...(5) HG2 GLU 81 - H GLU 85 far 0 100 0 - 5.1-7.3 HB2 PRO 98 - H GLU 385 far 0 95 0 - 5.5-33.9 HG2 GLU 81 - H GLU 385 far 0 100 0 - 6.7-22.9 HG2 GLU 114 - H GLU 85 far 0 78 0 - 7.1-14.2 QG GLN 105 - H GLU 385 far 0 96 0 - 7.5-26.3 HG2 GLU 85 - H GLU 385 far 0 78 0 - 9.7-21.5 Violated in 3 structures by 0.02 A. Peak 1086 from n15no.peaks (2.00, 7.87, 117.57 ppm; 3.37 A): 0 out of 10 assignments used, quality = 0.00: HB2 GLU 81 - H GLU 85 far 0 97 0 - 4.2-6.2 QB GLN 82 - H GLU 85 far 0 100 0 - 4.7-5.5 HB2 GLU 113 - H GLU 85 far 0 93 0 - 5.8-12.9 QB ARG 70 - H GLU 85 far 0 73 0 - 7.0-9.5 HB2 GLU 81 - H GLU 385 far 0 97 0 - 7.1-21.7 HB3 PRO 98 - H GLU 385 far 0 93 0 - 7.1-34.2 QG PRO 75 - H GLU 85 far 0 90 0 - 7.5-9.3 HB2 GLU 113 - H GLU 385 far 0 93 0 - 8.9-19.8 HG LEU 93 - H GLU 385 far 0 99 0 - 9.3-25.1 HG LEU 93 - H GLU 85 far 0 99 0 - 9.7-16.1 Violated in 20 structures by 1.36 A. Peak 1087 from n15no.peaks (1.77, 7.87, 117.57 ppm; 3.19 A): 1 out of 13 assignments used, quality = 0.89: QB LEU 84 + H GLU 85 OK 89 93 100 96 2.1-2.9 3012=58, 1079/354=51...(11) HB2 LEU 86 - H GLU 85 far 0 100 0 - 4.6-6.4 QE MET 83 - H GLU 85 far 0 100 0 - 4.7-6.1 QD LYS 80 - H GLU 85 far 0 63 0 - 5.2-8.0 QD LYS 80 - H GLU 385 far 0 63 0 - 7.5-18.3 QB ARG 48 - H GLU 385 far 0 95 0 - 7.6-26.3 HG2 ARG 70 - H GLU 85 far 0 71 0 - 7.8-10.3 HB2 LEU 86 - H GLU 385 far 0 100 0 - 8.0-22.9 HB3 GLU 53 - H GLU 385 far 0 81 0 - 8.8-27.9 HB2 LEU 45 - H GLU 385 far 0 93 0 - 9.3-32.5 HB2 LEU 62 - H GLU 85 far 0 89 0 - 9.4-12.3 HG3 PRO 109 - H GLU 85 far 0 81 0 - 9.6-16.4 Violated in 6 structures by 0.05 A. Peak 1088 from n15no.peaks (1.33, 7.87, 117.57 ppm; 5.50 A increased from 5.19 A): 1 out of 8 assignments used, quality = 0.90: HB3 LEU 86 + H GLU 85 OK 90 96 95 100 4.5-6.2 1096/360=90, 3.1/1090=86...(4) HB3 LEU 89 - H GLU 85 lone 5 99 58 9 4.1-8.2 1120/368=4, 3171/5.2=2 HB3 LEU 65 - H GLU 85 far 0 76 0 - 7.1-9.2 HB3 LEU 62 - H GLU 85 far 0 96 0 - 7.7-10.7 HB3 LEU 89 - H GLU 385 far 0 99 0 - 9.0-20.4 HB3 LEU 65 - H GLU 385 far 0 76 0 - 9.0-18.9 HB3 LEU 86 - H GLU 385 far 0 96 0 - 9.4-22.6 Violated in 5 structures by 0.08 A. Peak 1089 from n15no.peaks (1.11, 7.87, 117.57 ppm; 4.62 A): 1 out of 2 assignments used, quality = 0.96: QG2 VAL 88 + H GLU 85 OK 96 100 100 96 2.8-3.9 3151/3.0=81, ~3032=46...(5) Violated in 1 structures by 0.01 A. Peak 1090 from n15no.peaks (0.89, 7.87, 117.57 ppm; 4.42 A): 1 out of 10 assignments used, quality = 0.51: QD2 LEU 86 + H GLU 85 OK 51 100 55 92 2.1-6.5 3077/360=62, 1105/357=45...(5) QG1 VAL 88 - H GLU 85 far 5 90 5 - 4.7-5.9 QD2 LEU 86 - H GLU 385 far 0 100 0 - 6.7-20.6 QQG VAL 104 - H GLU 385 far 0 85 0 - 7.4-18.7 QG2 VAL 77 - H GLU 85 far 0 100 0 - 8.9-10.1 HB3 LEU 96 - H GLU 385 far 0 60 0 - 9.1-26.9 QQG VAL 104 - H GLU 85 far 0 85 0 - 9.2-13.3 QG1 VAL 77 - H GLU 85 far 0 96 0 - 9.3-12.5 QG2 ILE 100 - H GLU 385 far 0 98 0 - 9.8-22.2 Violated in 6 structures by 0.41 A. Peak 1091 from n15no.peaks (0.74, 7.87, 117.57 ppm; 4.42 A increased from 3.93 A): 2 out of 9 assignments used, quality = 1.00: QD1 LEU 84 + H GLU 85 OK 100 100 100 100 3.7-4.3 3024=97, 2.3/1087=93...(11) QD1 LEU 87 + H GLU 85 OK 37 100 38 98 2.9-6.2 3117/1087=77...(5) QD2 LEU 89 - H GLU 85 far 10 100 10 - 4.4-8.7 QD2 LEU 45 - H GLU 385 far 0 97 0 - 6.3-27.3 QD1 LEU 65 - H GLU 85 far 0 95 0 - 6.9-8.6 QD2 LEU 89 - H GLU 385 far 0 100 0 - 8.1-17.9 QD1 LEU 65 - H GLU 385 far 0 95 0 - 8.3-15.8 QD1 LEU 87 - H GLU 385 far 0 100 0 - 9.7-19.2 Violated in 0 structures by 0.00 A. Peak 1092 from n15no.peaks (2.33, 7.19, 118.75 ppm; 3.77 A): 0 out of 2 assignments used, quality = 0.00: HB2 LEU 87 - H LEU 86 far 0 100 0 - 4.4-5.8 HB VAL 88 - H LEU 86 far 0 99 0 - 4.6-6.9 Violated in 20 structures by 1.14 A. Peak 1093 from n15no.peaks (2.21, 7.19, 118.75 ppm; 3.71 A): 0 out of 6 assignments used, quality = 0.00: HB2 MET 83 - H LEU 86 far 0 95 0 - 4.9-6.1 HG3 GLU 81 - H LEU 386 far 0 95 0 - 5.7-25.6 HG3 GLU 113 - H LEU 86 far 0 89 0 - 6.7-13.2 HG3 GLU 81 - H LEU 86 far 0 95 0 - 7.2-9.4 HG2 PRO 98 - H LEU 386 far 0 83 0 - 7.5-34.1 HG3 GLU 113 - H LEU 386 far 0 89 0 - 9.5-20.9 Violated in 20 structures by 1.61 A. Peak 1094 from n15no.peaks (1.98, 7.19, 118.75 ppm; 3.91 A): 0 out of 7 assignments used, quality = 0.00: QB GLN 82 - H LEU 86 far 0 89 0 - 5.2-6.3 HB3 PRO 98 - H LEU 386 far 0 99 0 - 6.8-34.3 QB ARG 70 - H LEU 86 far 0 100 0 - 8.2-10.4 QG PRO 75 - H LEU 386 far 0 100 0 - 8.8-22.9 QG PRO 75 - H LEU 86 far 0 100 0 - 8.9-10.9 QB GLN 82 - H LEU 386 far 0 89 0 - 9.2-22.7 HG LEU 93 - H LEU 86 far 0 92 0 - 9.4-15.2 Violated in 20 structures by 1.95 A. Peak 1095 from n15no.peaks (1.78, 7.19, 118.75 ppm; 3.65 A increased from 2.92 A): 2 out of 9 assignments used, quality = 0.94: HB2 LEU 86 + H LEU 86 OK 87 87 100 100 2.1-3.6 4.0=74, 1.8/1096=74...(16) HG LEU 86 + H LEU 86 OK 57 76 75 100 1.4-4.5 3075=76, 2.1/3077=58...(14) QB LEU 84 - H LEU 86 far 11 65 18 - 4.1-4.6 HG LEU 87 - H LEU 86 far 3 68 5 - 3.8-6.0 QE MET 83 - H LEU 86 far 0 98 0 - 5.4-6.9 QB ARG 48 - H LEU 386 far 0 100 0 - 7.4-25.8 QB LEU 84 - H LEU 386 far 0 65 0 - 8.5-18.8 HB2 LEU 45 - H LEU 386 far 0 65 0 - 8.9-33.3 QB ARG 48 - H LEU 86 far 0 100 0 - 9.5-11.9 Violated in 0 structures by 0.00 A. Peak 1096 from n15no.peaks (1.33, 7.19, 118.75 ppm; 3.64 A): 1 out of 5 assignments used, quality = 0.95: HB3 LEU 86 + H LEU 86 OK 95 96 100 100 2.1-3.6 4.0=74, 1.8/3073=64...(15) HB3 LEU 89 - H LEU 86 far 2 99 3 - 4.2-7.9 HB3 LEU 65 - H LEU 86 far 0 76 0 - 7.6-9.1 HB3 LEU 62 - H LEU 86 far 0 96 0 - 9.2-12.6 Violated in 0 structures by 0.00 A. Peak 1097 from n15no.peaks (0.99, 7.19, 118.75 ppm; 4.56 A): 1 out of 6 assignments used, quality = 0.98: QD2 LEU 87 + H LEU 86 OK 98 99 100 100 2.0-3.1 1106/359=73...(12) QD2 LEU 68 - H LEU 386 far 0 73 0 - 6.6-21.4 QD2 LEU 68 - H LEU 86 far 0 73 0 - 7.5-11.9 HG LEU 65 - H LEU 86 far 0 92 0 - 8.6-11.8 HG LEU 65 - H LEU 386 far 0 92 0 - 9.8-19.9 Violated in 0 structures by 0.00 A. Peak 1098 from n15no.peaks (0.89, 7.19, 118.75 ppm; 4.09 A increased from 3.63 A): 1 out of 8 assignments used, quality = 1.00: QD2 LEU 86 + H LEU 86 OK 100 100 100 100 1.5-4.3 3077=100, 2.1/3075=84...(15) QG1 VAL 88 - H LEU 86 far 0 90 0 - 5.7-6.6 QD2 LEU 86 - H LEU 386 far 0 100 0 - 8.8-20.3 QQG VAL 104 - H LEU 386 far 0 85 0 - 9.0-19.0 QG2 VAL 77 - H LEU 86 far 0 100 0 - 9.1-10.3 QG1 VAL 77 - H LEU 86 far 0 96 0 - 9.3-12.7 QG1 VAL 88 - H LEU 386 far 0 90 0 - 9.6-14.5 Violated in 1 structures by 0.01 A. Peak 1099 from n15no.peaks (0.68, 7.19, 118.75 ppm; 4.43 A increased from 3.73 A): 1 out of 3 assignments used, quality = 0.97: QD1 LEU 86 + H LEU 86 OK 97 97 100 100 2.8-4.3 4.4=100 QD1 LEU 86 - H LEU 386 far 0 97 0 - 9.8-19.7 Violated in 0 structures by 0.00 A. Peak 1100 from n15no.peaks (0.29, 7.19, 118.75 ppm; 5.17 A): 1 out of 5 assignments used, quality = 0.99: QD1 LEU 73 + H LEU 86 OK 99 99 100 100 3.5-5.3 2.1/1101=92...(12) QD2 LEU 62 - H LEU 86 far 0 100 0 - 7.4-9.4 HB3 ARG 44 - H LEU 86 far 0 99 0 - 9.2-12.6 QD2 LEU 62 - H LEU 386 far 0 100 0 - 9.2-13.2 Violated in 1 structures by 0.01 A. Peak 1101 from n15no.peaks (-0.64, 7.19, 118.75 ppm; 4.38 A increased from 4.12 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + H LEU 86 OK 100 100 100 100 3.5-4.4 3068/4.4=57, 2.1/1100=56...(16) Violated in 1 structures by 0.00 A. Peak 1102 from n15no.peaks (-0.64, 7.57, 121.37 ppm; 4.73 A increased from 4.45 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + H LEU 87 OK 100 100 100 100 3.6-4.5 1788=99, 3134/1106=77...(15) Violated in 2 structures by 0.02 A. Peak 1103 from n15no.peaks (0.28, 7.57, 121.37 ppm; 4.80 A): 1 out of 5 assignments used, quality = 1.00: QD1 LEU 73 + H LEU 87 OK 100 100 100 100 3.3-4.5 1927=89, 3110/1106=81...(12) QD2 LEU 62 - H LEU 87 far 0 100 0 - 6.3-8.5 HB3 ARG 44 - H LEU 87 far 0 93 0 - 7.0-10.6 QD2 LEU 62 - H LEU 387 far 0 100 0 - 7.9-12.5 Violated in 0 structures by 0.00 A. Peak 1104 from n15no.peaks (0.73, 7.57, 121.37 ppm; 3.91 A increased from 3.48 A): 1 out of 9 assignments used, quality = 0.99: QD1 LEU 87 + H LEU 87 OK 99 99 100 100 1.7-3.9 3096=89, 2.1/1106=76...(12) QD2 LEU 89 - H LEU 87 far 2 100 3 - 4.4-7.5 QD1 LEU 84 - H LEU 87 far 0 99 0 - 4.6-5.4 QD1 LEU 65 - H LEU 87 far 0 83 0 - 5.3-7.7 QD2 LEU 45 - H LEU 387 far 0 100 0 - 6.2-26.7 QD1 LEU 84 - H LEU 387 far 0 99 0 - 7.8-18.3 QD2 LEU 89 - H LEU 387 far 0 100 0 - 8.7-18.4 QD1 LEU 87 - H LEU 387 far 0 99 0 - 10.0-18.4 Violated in 2 structures by 0.01 A. Peak 1105 from n15no.peaks (0.88, 7.57, 121.37 ppm; 4.31 A increased from 4.06 A): 1 out of 7 assignments used, quality = 0.99: QD2 LEU 86 + H LEU 87 OK 99 99 100 100 2.4-4.3 4.5=86, 827/3.6=76...(12) QG1 VAL 88 - H LEU 87 far 0 76 0 - 4.9-5.4 QG1 VAL 88 - H LEU 387 far 0 76 0 - 8.1-13.8 QQG VAL 104 - H LEU 387 far 0 96 0 - 9.7-18.1 QG2 VAL 77 - H LEU 87 far 0 100 0 - 10.0-11.3 QQG VAL 104 - H LEU 87 far 0 96 0 - 10.0-12.3 Violated in 0 structures by 0.00 A. Peak 1106 from n15no.peaks (1.00, 7.57, 121.37 ppm; 3.69 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 87 + H LEU 87 OK 100 100 100 100 1.4-2.0 3091=97, 2.1/3100=65...(13) HG LEU 65 - H LEU 87 far 0 78 0 - 6.4-10.0 Violated in 0 structures by 0.00 A. Peak 1107 from n15no.peaks (1.09, 7.57, 121.37 ppm; 4.23 A): 1 out of 3 assignments used, quality = 0.75: QG2 VAL 88 + H LEU 87 OK 75 87 100 87 2.6-3.8 3161/364=61, 4.1/366=44...(5) QG2 VAL 88 - H LEU 387 far 0 87 0 - 7.8-15.5 Violated in 0 structures by 0.00 A. Peak 1108 from n15no.peaks (1.33, 7.57, 121.37 ppm; 4.05 A): 1 out of 6 assignments used, quality = 0.99: HB3 LEU 86 + H LEU 87 OK 99 100 100 100 2.6-4.0 4.3=81, 1096/359=61...(9) HB3 LEU 89 - H LEU 87 far 13 100 13 - 4.0-7.2 HB3 LEU 65 - H LEU 87 far 0 90 0 - 5.7-7.2 HB3 LEU 62 - H LEU 87 far 0 85 0 - 8.0-12.0 HB3 LEU 62 - H LEU 387 far 0 85 0 - 8.0-16.6 Violated in 0 structures by 0.00 A. Peak 1109 from n15no.peaks (1.78, 7.57, 121.37 ppm; 3.84 A increased from 3.07 A): 3 out of 10 assignments used, quality = 0.97: HB2 LEU 86 + H LEU 87 OK 82 87 95 99 3.2-4.3 4.3=69, 1.8/1108=69...(9) HG LEU 87 + H LEU 87 OK 68 68 100 100 2.3-3.7 2.1/1106=73, 3100=68...(11) HG LEU 86 + H LEU 87 OK 41 76 55 97 2.6-4.9 2.1/1105=59, 3.0/1108=55...(8) QB LEU 84 - H LEU 87 poor 13 65 20 - 4.1-4.8 QE MET 83 - H LEU 87 far 0 98 0 - 6.7-8.0 QB ARG 48 - H LEU 387 far 0 100 0 - 7.3-24.2 QB ARG 48 - H LEU 87 far 0 100 0 - 7.4-9.6 QB LEU 84 - H LEU 387 far 0 65 0 - 7.5-17.1 HB2 LEU 45 - H LEU 387 far 0 65 0 - 9.6-31.3 QE MET 83 - H LEU 387 far 0 98 0 - 9.8-19.8 Violated in 0 structures by 0.00 A. Peak 1110 from n15no.peaks (2.32, 7.57, 121.37 ppm; 3.58 A increased from 3.37 A): 1 out of 2 assignments used, quality = 0.99: HB2 LEU 87 + H LEU 87 OK 99 100 100 99 2.4-3.5 4.0=71, 3.1/1106=51...(11) HB VAL 88 - H LEU 87 far 10 100 10 - 4.1-5.2 Violated in 2 structures by 0.00 A. Peak 1111 from n15no.peaks (1.61, 7.61, 121.42 ppm; 2.92 A): 1 out of 6 assignments used, quality = 1.00: QB ALA 95 + H ALA 95 OK 100 100 100 100 2.0-2.2 2.9=98, 1177/431=24...(14) QG ARG 66 - H ALA 395 far 2 78 3 - 2.8-18.3 QG ARG 48 - H ALA 95 far 0 100 0 - 5.6-8.7 QB ALA 95 - H ALA 395 far 0 100 0 - 5.9-11.0 HG2 LYS 80 - H ALA 395 far 0 98 0 - 6.1-27.5 QG ARG 66 - H ALA 95 far 0 78 0 - 9.9-12.6 Violated in 0 structures by 0.00 A. Peak 1112 from n15no.peaks (-0.07, 7.61, 121.42 ppm; 5.50 A increased from 4.77 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 96 + H ALA 95 OK 99 99 100 100 2.8-5.4 2.1/1113=80...(10) QD2 LEU 96 - H ALA 395 far 2 99 3 - 6.0-11.7 Violated in 0 structures by 0.00 A. Peak 1113 from n15no.peaks (0.56, 7.61, 121.42 ppm; 5.41 A increased from 4.56 A): 1 out of 2 assignments used, quality = 0.81: QD1 LEU 96 + H ALA 95 OK 81 81 100 100 2.4-5.3 2.1/1112=77, 768/439=58...(14) QD1 LEU 96 - H ALA 395 far 0 81 0 - 7.5-13.8 Violated in 0 structures by 0.00 A. Peak 1114 from n15no.peaks (2.78, 7.61, 121.42 ppm; 5.50 A increased from 5.13 A): 1 out of 3 assignments used, quality = 0.77: QB TYR 52 + H ALA 95 OK 77 100 78 100 3.8-5.8 1713/1111=94, ~246=68...(7) HB2 ASP 120 - H ALA 395 far 6 73 8 - 5.3-20.0 QB TYR 52 - H ALA 395 far 0 100 0 - 7.1-11.6 Violated in 3 structures by 0.04 A. Peak 1115 from n15no.peaks (3.15, 7.61, 121.42 ppm; 5.32 A): 0 out of 2 assignments used, quality = 0.00: HD3 ARG 70 - H ALA 395 far 0 92 0 - 6.3-24.6 HD3 PRO 75 - H ALA 395 far 0 60 0 - 9.3-27.5 Violated in 20 structures by 10.14 A. Peak 1116 from n15no.peaks (2.51, 8.96, 123.63 ppm; 4.72 A increased from 4.45 A): 1 out of 3 assignments used, quality = 0.48: HB3 CYS 69 + H VAL 88 OK 48 99 100 48 3.7-4.6 2557/1121=35, 2560/3098=20 HG2 PRO 112 - H VAL 88 far 14 78 18 - 4.9-8.0 HG2 PRO 112 - H VAL 388 far 0 78 0 - 9.4-16.6 Violated in 0 structures by 0.00 A. Peak 1117 from n15no.peaks (2.33, 8.96, 123.63 ppm; 3.12 A): 2 out of 2 assignments used, quality = 0.95: HB VAL 88 + H VAL 88 OK 92 99 100 93 2.4-3.1 2.1/1121=59, 3.9=49...(7) HB2 LEU 87 + H VAL 88 OK 29 100 30 95 2.0-4.1 1.8/1119=49, 4.2=41...(10) Violated in 0 structures by 0.00 A. Peak 1118 from n15no.peaks (1.80, 8.96, 123.63 ppm; 4.02 A increased from 3.78 A): 1 out of 10 assignments used, quality = 0.88: HG LEU 87 + H VAL 88 OK 88 96 93 100 1.3-4.1 3.0/1119=63, 2.1/3093=61...(11) HG3 PRO 112 - H VAL 88 poor 17 71 30 80 3.9-9.4 3778/1121=35...(9) HG LEU 86 - H VAL 88 far 2 98 3 - 4.5-6.8 HG LEU 84 - H VAL 88 far 0 78 0 - 5.3-7.0 QB ARG 48 - H VAL 88 far 0 93 0 - 6.7-9.1 QE MET 83 - H VAL 88 far 0 76 0 - 7.4-8.4 QB ARG 48 - H VAL 388 far 0 93 0 - 7.4-22.6 HB3 GLU 53 - H VAL 388 far 0 99 0 - 8.8-24.1 HG3 PRO 112 - H VAL 388 far 0 71 0 - 8.9-15.8 HG LEU 84 - H VAL 388 far 0 78 0 - 9.3-20.0 Violated in 4 structures by 0.11 A. Peak 1119 from n15no.peaks (1.72, 8.96, 123.63 ppm; 3.82 A): 1 out of 6 assignments used, quality = 0.70: HB3 LEU 87 + H VAL 88 OK 70 71 100 99 1.8-3.6 4.2=74, 4.0/369=47...(7) HG LEU 89 - H VAL 88 far 2 89 3 - 4.4-7.9 QD LYS 80 - H VAL 388 far 0 65 0 - 5.9-19.1 QD LYS 80 - H VAL 88 far 0 65 0 - 7.6-11.2 HG LEU 89 - H VAL 388 far 0 89 0 - 9.9-21.5 Violated in 0 structures by 0.00 A. Peak 1120 from n15no.peaks (1.34, 8.96, 123.63 ppm; 4.83 A increased from 4.55 A): 3 out of 6 assignments used, quality = 0.95: HB3 LEU 65 + H VAL 88 OK 77 97 93 86 3.2-5.3 2364/4.0=65, ~3140=35...(5) HB3 LEU 89 + H VAL 88 OK 55 99 60 91 4.4-6.7 1131/401=78, 1146/367=55...(4) HB3 LEU 86 + H VAL 88 OK 54 100 60 90 4.7-6.4 1108/369=70, 3071/362=57...(4) HB3 LEU 62 - H VAL 88 far 0 71 0 - 6.3-10.1 HB3 LEU 62 - H VAL 388 far 0 71 0 - 6.9-14.9 Violated in 0 structures by 0.00 A. Peak 1121 from n15no.peaks (1.11, 8.96, 123.63 ppm; 3.28 A): 1 out of 3 assignments used, quality = 0.99: QG2 VAL 88 + H VAL 88 OK 99 100 100 99 1.7-2.3 3161=89, 2.1/1117=52...(12) QG2 VAL 88 - H VAL 388 far 0 100 0 - 8.0-14.4 Violated in 0 structures by 0.00 A. Peak 1122 from n15no.peaks (0.91, 8.96, 123.63 ppm; 3.94 A increased from 3.71 A): 1 out of 7 assignments used, quality = 1.00: QG1 VAL 88 + H VAL 88 OK 100 100 100 100 3.5-3.8 2768=96, 2.1/1121=85...(16) QD2 LEU 86 - H VAL 88 poor 18 81 28 81 4.0-6.0 4.5/369=43, 3052/4.2=37...(5) QG1 VAL 88 - H VAL 388 far 0 100 0 - 8.0-12.2 QD1 LEU 93 - H VAL 88 far 0 73 0 - 8.0-9.8 HB3 LEU 96 - H VAL 388 far 0 98 0 - 8.7-23.2 QD1 LEU 93 - H VAL 388 far 0 73 0 - 9.9-18.1 Violated in 0 structures by 0.00 A. Peak 1123 from n15no.peaks (0.74, 8.96, 123.63 ppm; 3.92 A): 2 out of 9 assignments used, quality = 1.00: QD1 LEU 87 + H VAL 88 OK 100 100 100 100 1.3-3.5 3098=61, 2.1/3093=58...(15) QD1 LEU 65 + H VAL 88 OK 36 95 48 81 3.6-6.0 8282/4.0=47, ~3140=28...(7) QD2 LEU 89 - H VAL 88 far 7 100 8 - 3.7-6.9 QD1 LEU 84 - H VAL 88 far 0 100 0 - 4.5-5.7 QD2 LEU 45 - H VAL 388 far 0 97 0 - 7.9-25.5 QD1 LEU 84 - H VAL 388 far 0 100 0 - 8.4-17.0 QD1 LEU 65 - H VAL 388 far 0 95 0 - 8.7-14.0 QD2 LEU 89 - H VAL 388 far 0 100 0 - 8.7-17.1 Violated in 0 structures by 0.00 A. Peak 1124 from n15no.peaks (0.28, 8.96, 123.63 ppm; 5.13 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 73 + H VAL 88 OK 100 100 100 100 4.1-4.8 3110/3093=76...(9) QD2 LEU 62 + H VAL 88 OK 27 100 28 100 5.0-6.8 8196/4.0=86, 2314/365=72...(8) QD2 LEU 62 - H VAL 388 far 0 100 0 - 7.3-11.0 HB3 ARG 44 - H VAL 88 far 0 93 0 - 7.3-10.9 Violated in 0 structures by 0.00 A. Peak 1129 from n15no.peaks (2.51, 8.51, 120.96 ppm; 4.02 A): 1 out of 7 assignments used, quality = 0.35: HG2 PRO 112 + H LEU 89 OK 35 60 63 94 3.1-5.2 1.8/3813=57, 2.3/470=45...(8) HG2 GLN 59 - H GLN 401 far 0 86 0 - 5.0-23.7 HB3 CYS 69 - H LEU 89 far 0 100 0 - 6.2-7.6 HG2 PRO 112 - H GLN 401 far 0 46 0 - 6.8-22.8 HG2 PRO 112 - H LEU 389 far 0 60 0 - 6.9-15.2 HG3 GLN 64 - H LEU 389 far 0 71 0 - 8.9-19.7 HG2 GLN 59 - H LEU 389 far 0 100 0 - 9.1-20.3 Violated in 20 structures by 0.76 A. Peak 1130 from n15no.peaks (2.32, 8.51, 120.96 ppm; 4.05 A increased from 3.24 A): 2 out of 8 assignments used, quality = 0.98: HB VAL 88 + H LEU 89 OK 98 100 100 98 1.6-4.2 4.5=74, 2.1/3166=60...(4) QG GLU 99 + H GLN 101 OK 31 75 43 96 4.2-5.4 3450/231=51...(8) HB2 LEU 87 - H LEU 89 far 2 100 3 - 4.4-6.6 QG GLU 125 - H GLN 101 far 0 68 0 - 6.4-14.0 QB GLN 107 - H GLN 101 far 0 58 0 - 8.1-10.2 HB VAL 88 - H GLN 401 far 0 88 0 - 8.8-23.8 QG GLU 99 - H LEU 389 far 0 92 0 - 9.8-25.2 HB VAL 88 - H LEU 389 far 0 100 0 - 9.9-16.6 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 9 assignments used, quality = 0.99: HB3 LEU 89 + H LEU 89 OK 99 99 100 99 2.1-3.2 3.9=74, 3184/3198=43...(14) HB3 LEU 62 - H LEU 89 far 0 71 0 - 4.3-8.7 HB3 LEU 65 - H LEU 89 far 0 97 0 - 4.9-6.3 HB3 LEU 86 - H LEU 89 far 0 100 0 - 5.9-7.2 HB3 LEU 62 - H LEU 389 far 0 71 0 - 6.5-13.6 HB3 LEU 89 - H GLN 401 far 0 86 0 - 6.6-25.1 HB3 LEU 65 - H LEU 389 far 0 97 0 - 8.1-16.3 HB3 LEU 62 - H GLN 401 far 0 56 0 - 8.8-21.0 Violated in 1 structures by 0.00 A. Peak 1132 from n15no.peaks (0.77, 8.51, 120.96 ppm; 3.70 A): 1 out of 9 assignments used, quality = 0.24: QD1 LEU 65 + H LEU 89 OK 24 93 30 85 3.5-6.1 2261/2314=40...(7) QD1 LEU 87 - H LEU 89 poor 11 63 35 49 3.7-6.3 4.6/366=29, 3098/401=23 QD1 LEU 84 - H LEU 89 far 0 63 0 - 6.4-7.7 QD1 LEU 65 - H LEU 389 far 0 93 0 - 7.1-13.1 HG LEU 73 - H LEU 89 far 0 73 0 - 7.2-10.6 QD1 LEU 65 - H GLN 401 far 0 77 0 - 8.5-17.0 QD1 LEU 84 - H LEU 389 far 0 63 0 - 9.1-18.0 QD1 LEU 65 - H GLN 101 far 0 77 0 - 9.5-11.7 Violated in 20 structures by 0.63 A. Peak 1133 from n15no.peaks (0.28, 8.51, 120.96 ppm; 5.50 A increased from 5.10 A): 1 out of 7 assignments used, quality = 0.97: QD2 LEU 62 + H LEU 89 OK 97 100 98 100 3.5-5.7 2314=98, 8214/3.0=98...(11) QD1 LEU 73 - H LEU 89 far 5 100 5 - 6.0-7.4 QD2 LEU 62 - H GLN 401 far 2 86 3 - 6.1-15.2 QD2 LEU 62 - H LEU 389 far 0 100 0 - 6.1-10.3 QD2 LEU 62 - H GLN 101 far 0 86 0 - 7.6-13.5 HB3 ARG 44 - H LEU 89 far 0 93 0 - 9.4-13.7 Violated in 2 structures by 0.02 A. Peak 1134 from n15no.peaks (2.06, 8.50, 120.82 ppm; 2.98 A): 2 out of 16 assignments used, quality = 0.98: HG3 GLN 101 + H GLN 101 OK 93 97 98 99 1.7-2.8 1.8/4109=44, 4105=38...(22) HB2 GLN 101 + H GLN 101 OK 77 99 80 97 2.2-3.6 1.8/1135=47, 4074=42...(14) HB3 PRO 97 - H GLN 101 far 0 60 0 - 4.4-6.0 HB3 PRO 97 - H LEU 389 far 0 46 0 - 4.6-25.6 QB GLU 99 - H GLN 101 far 0 87 0 - 4.7-5.5 HB3 PRO 58 - H GLN 101 far 0 97 0 - 6.2-10.1 HG3 GLN 101 - H LEU 389 far 0 81 0 - 6.6-23.6 HB2 GLU 125 - H GLN 101 far 0 100 0 - 6.8-15.0 HB2 GLN 101 - H LEU 389 far 0 85 0 - 7.3-25.5 HB3 PRO 58 - H GLN 401 far 0 97 0 - 7.8-17.7 QB GLU 99 - H LEU 389 far 0 70 0 - 7.9-25.7 HG LEU 68 - H LEU 389 far 0 58 0 - 8.0-23.1 QG PRO 126 - H GLN 101 far 0 100 0 - 8.9-17.2 HB3 PRO 97 - H GLN 401 far 0 60 0 - 9.5-18.6 HG LEU 68 - H LEU 89 far 0 58 0 - 9.6-12.4 QB PRO 75 - H LEU 389 far 0 56 0 - 9.8-20.0 Violated in 0 structures by 0.00 A. Peak 1135 from n15no.peaks (1.98, 8.50, 120.82 ppm; 3.69 A increased from 3.11 A): 1 out of 23 assignments used, quality = 0.71: HB3 GLN 101 + H GLN 101 OK 71 71 100 100 2.3-3.6 4.0=76, 1.8/3535=56...(15) HB VAL 104 - H GLN 101 far 2 97 3 - 3.9-7.0 HB2 ARG 103 - H GLN 101 far 0 83 0 - 4.7-6.6 HB3 PRO 98 - H GLN 101 far 0 95 0 - 5.1-6.4 HB2 LEU 65 - H LEU 89 far 0 46 0 - 5.1-7.4 HG LEU 93 - H LEU 89 far 0 64 0 - 5.5-10.5 HG LEU 93 - H GLN 101 far 0 81 0 - 6.0-9.5 HB3 PRO 98 - H LEU 389 far 0 78 0 - 7.3-29.8 QB ARG 123 - H GLN 401 far 0 100 0 - 7.5-19.2 HB2 GLU 53 - H GLN 101 far 0 100 0 - 7.5-15.0 QB ARG 123 - H GLN 101 far 0 100 0 - 7.7-10.2 HB3 GLN 101 - H LEU 389 far 0 56 0 - 8.3-25.3 HB2 PRO 109 - H LEU 89 far 0 75 0 - 8.5-11.5 QB GLN 82 - H LEU 89 far 0 60 0 - 8.6-9.8 HG LEU 93 - H LEU 389 far 0 64 0 - 8.8-21.9 HB3 PRO 126 - H GLN 101 far 0 99 0 - 9.1-19.6 HB VAL 104 - H LEU 89 far 0 82 0 - 9.1-14.1 QB GLN 82 - H GLN 401 far 0 76 0 - 9.2-30.0 HB2 LEU 65 - H LEU 389 far 0 46 0 - 9.3-16.0 HB3 GLU 60 - H LEU 389 far 0 46 0 - 9.4-19.6 HB3 GLU 60 - H GLN 401 far 0 60 0 - 9.4-21.6 QB ARG 70 - H LEU 89 far 0 87 0 - 9.6-11.9 QG PRO 75 - H LEU 389 far 0 81 0 - 9.9-20.6 Violated in 0 structures by 0.00 A. Peak 1136 from n15no.peaks (1.82, 8.50, 120.82 ppm; 3.23 A): 2 out of 17 assignments used, quality = 0.99: HB ILE 100 + H GLN 101 OK 98 100 100 98 2.3-2.8 3494=59, 2.1/1677=45...(13) HG3 PRO 112 + H LEU 89 OK 27 86 35 91 1.7-6.6 2.3/470=37, 1.8/1129=36...(9) HG LEU 87 - H LEU 89 far 0 84 0 - 4.1-7.0 HG2 ARG 103 - H GLN 101 far 0 90 0 - 4.4-6.9 HG2 GLN 91 - H LEU 89 far 0 64 0 - 5.6-8.1 HG3 PRO 112 - H GLN 401 far 0 100 0 - 5.8-22.4 HG LEU 86 - H LEU 89 far 0 81 0 - 5.9-7.7 HG2 ARG 123 - H GLN 101 far 0 100 0 - 6.4-11.4 HG2 ARG 123 - H GLN 401 far 0 100 0 - 6.9-19.4 HG LEU 84 - H LEU 89 far 0 87 0 - 6.9-8.9 HG2 GLN 91 - H LEU 389 far 0 64 0 - 7.3-20.7 HG3 PRO 112 - H LEU 389 far 0 86 0 - 7.5-13.9 HB3 GLU 53 - H GLN 101 far 0 68 0 - 7.8-14.5 HB ILE 100 - H LEU 389 far 0 87 0 - 7.9-23.5 HB3 ARG 124 - H GLN 101 far 0 87 0 - 8.1-14.5 HB3 GLU 53 - H LEU 389 far 0 53 0 - 9.4-22.5 HG LEU 84 - H LEU 389 far 0 87 0 - 9.8-19.5 Violated in 0 structures by 0.00 A. Peak 1137 from n15no.peaks (1.57, 8.50, 120.82 ppm; 4.46 A increased from 3.76 A): 2 out of 12 assignments used, quality = 0.88: HG12 ILE 100 + H GLN 101 OK 70 100 70 100 3.7-5.1 2.9/3494=75, 1.8/3491=69...(11) HB2 LEU 96 + H GLN 101 OK 61 63 98 100 2.4-4.3 4096/4109=63...(19) HB3 LEU 122 - H GLN 101 far 0 100 0 - 6.0-8.4 QB ALA 63 - H LEU 389 far 0 60 0 - 6.5-13.9 QG ARG 66 - H LEU 89 far 0 68 0 - 6.7-8.4 HB2 LEU 96 - H LEU 389 far 0 49 0 - 6.8-22.3 QG ARG 66 - H LEU 389 far 0 68 0 - 7.0-15.6 QB ALA 63 - H LEU 89 far 0 60 0 - 8.1-10.4 HG12 ILE 100 - H LEU 389 far 0 86 0 - 8.5-24.3 HB2 LEU 96 - H LEU 89 far 0 49 0 - 9.7-15.0 HG12 ILE 100 - H GLN 401 far 0 100 0 - 9.8-18.2 Violated in 0 structures by 0.00 A. Peak 1138 from n15no.peaks (1.12, 8.50, 120.82 ppm; 3.89 A): 1 out of 7 assignments used, quality = 0.82: QG2 VAL 88 + H LEU 89 OK 82 83 100 99 1.5-3.7 4.1=85, 3161/365=44...(9) QG1 VAL 119 - H GLN 101 far 3 65 5 - 4.4-6.1 QG2 VAL 88 - H GLN 401 far 0 98 0 - 6.3-20.6 QG1 VAL 119 - H GLN 401 far 0 65 0 - 7.4-16.4 QG2 VAL 88 - H LEU 389 far 0 83 0 - 7.7-13.6 QG1 VAL 119 - H LEU 89 far 0 51 0 - 9.0-11.1 Violated in 5 structures by 0.02 A. Peak 1139 from n15no.peaks (0.89, 8.50, 120.82 ppm; 3.62 A increased from 3.22 A): 4 out of 24 assignments used, quality = 1.00: QG2 ILE 100 + H GLN 101 OK 98 98 100 100 2.8-3.6 1677=74, 2.1/3494=62...(20) QQG VAL 104 + H GLN 101 OK 81 85 98 98 3.1-4.1 3597/2.9=40, 1211/467=38...(14) QG1 VAL 88 + H LEU 89 OK 73 74 100 99 2.0-3.8 4.1=69, 2.1/1138=62...(11) HB3 LEU 96 + H GLN 101 OK 39 60 65 99 2.7-4.5 3.1/1140=41, 3.3/468=34...(19) QD1 ILE 100 - H GLN 101 far 17 97 18 - 3.7-4.7 QD1 LEU 122 - H GLN 101 far 6 78 8 - 3.9-6.4 QD2 LEU 122 - H GLN 101 far 0 76 0 - 4.7-7.8 QD2 LEU 86 - H LEU 89 far 0 87 0 - 5.1-7.0 QG1 VAL 88 - H GLN 401 far 0 90 0 - 5.8-18.4 QQG VAL 104 - H LEU 89 far 0 68 0 - 7.2-9.8 QD1 ILE 100 - H GLN 401 far 0 97 0 - 7.2-13.5 QG1 VAL 88 - H LEU 389 far 0 74 0 - 7.3-11.9 QD1 ILE 100 - H LEU 389 far 0 81 0 - 7.4-18.9 QD2 LEU 118 - H GLN 401 far 0 73 0 - 7.4-20.8 HB3 LEU 96 - H LEU 389 far 0 46 0 - 7.5-22.2 QG2 ILE 100 - H LEU 389 far 0 83 0 - 8.5-18.4 QD2 LEU 118 - H GLN 101 far 0 73 0 - 8.6-10.4 QQG VAL 104 - H LEU 389 far 0 68 0 - 8.7-15.8 QD2 LEU 118 - H LEU 89 far 0 58 0 - 8.8-12.2 QQG VAL 104 - H GLN 401 far 0 85 0 - 9.0-16.7 QG2 ILE 100 - H GLN 401 far 0 98 0 - 9.2-15.2 QD2 LEU 86 - H GLN 401 far 0 100 0 - 9.3-26.2 HB3 LEU 96 - H LEU 89 far 0 46 0 - 9.5-15.3 Violated in 0 structures by 0.00 A. Peak 1140 from n15no.peaks (0.54, 8.50, 120.82 ppm; 4.41 A): 1 out of 5 assignments used, quality = 1.00: QD1 LEU 96 + H GLN 101 OK 100 100 100 100 2.4-3.7 3331/2.9=77...(25) QD1 LEU 96 - H LEU 389 far 0 87 0 - 7.3-16.9 QD1 LEU 96 - H LEU 89 far 0 87 0 - 8.2-10.2 QD1 LEU 96 - H GLN 401 far 0 100 0 - 9.8-15.7 Violated in 0 structures by 0.00 A. Peak 1141 from n15no.peaks (-0.09, 8.50, 120.82 ppm; 5.40 A increased from 5.08 A): 1 out of 4 assignments used, quality = 0.92: QD2 LEU 96 + H GLN 101 OK 92 92 100 100 1.6-5.2 2.1/1140=94...(24) QD2 LEU 96 - H LEU 389 far 0 75 0 - 6.6-16.4 QD2 LEU 96 - H GLN 401 far 0 92 0 - 8.4-13.4 QD2 LEU 96 - H LEU 89 far 0 75 0 - 8.6-11.3 Violated in 0 structures by 0.00 A. Peak 1142 from n15no.peaks (3.14, 7.75, 116.53 ppm; 5.07 A): 0 out of 3 assignments used, quality = 0.00: HD3 ARG 70 - H GLU 390 far 0 78 0 - 8.7-22.7 HA CYS 69 - H GLU 90 far 0 68 0 - 8.9-10.1 HD3 ARG 108 - H GLU 90 far 0 100 0 - 9.6-16.5 Violated in 20 structures by 3.81 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 2.0-2.5 3.3=96, 1157/403=36...(4) HG2 GLU 113 - H GLU 90 far 0 99 0 - 6.3-11.7 HG2 GLU 113 - H GLU 390 far 0 99 0 - 6.4-18.7 QB GLU 90 - H GLU 390 far 0 100 0 - 7.4-21.1 QG GLN 82 - H GLU 390 far 0 63 0 - 8.5-25.1 HG3 GLN 59 - H GLU 390 far 0 73 0 - 9.1-21.4 HG2 GLN 59 - H GLU 390 far 0 60 0 - 9.5-22.7 QG GLN 82 - H GLU 90 far 0 63 0 - 9.6-12.0 Violated in 0 structures by 0.00 A. Peak 1144 from n15no.peaks (2.27, 7.75, 116.53 ppm; 3.45 A): 1 out of 7 assignments used, quality = 0.92: HB2 LEU 89 + H GLU 90 OK 92 100 100 92 2.0-3.1 1.8/1146=58, 4.6=41...(7) HG3 GLU 85 - H GLU 90 far 0 98 0 - 4.1-8.1 HG3 GLU 85 - H GLU 390 far 0 98 0 - 6.7-22.6 HG3 GLU 114 - H GLU 90 far 0 100 0 - 7.2-11.1 HG3 GLU 114 - H GLU 390 far 0 100 0 - 8.5-23.1 HG2 PRO 97 - H GLU 390 far 0 90 0 - 8.6-25.6 HB2 LEU 89 - H GLU 390 far 0 100 0 - 9.8-19.9 Violated in 0 structures by 0.00 A. Peak 1145 from n15no.peaks (1.72, 7.75, 116.53 ppm; 4.92 A increased from 3.93 A): 1 out of 6 assignments used, quality = 0.97: HG LEU 89 + H GLU 90 OK 97 97 100 100 1.7-4.9 3.0/1144=90, 3.0/1146=83...(6) QD LYS 80 - H GLU 390 far 4 83 5 - 4.3-21.5 HG3 PRO 109 - H GLU 90 far 0 65 0 - 6.0-11.4 HG LEU 89 - H GLU 390 far 0 97 0 - 8.1-21.5 HG2 ARG 70 - H GLU 390 far 0 76 0 - 9.2-25.3 HB3 ARG 108 - H GLU 90 far 0 96 0 - 9.7-15.1 Violated in 2 structures by 0.03 A. Peak 1146 from n15no.peaks (1.34, 7.75, 116.53 ppm; 3.96 A): 1 out of 7 assignments used, quality = 0.99: HB3 LEU 89 + H GLU 90 OK 99 99 100 100 2.5-4.1 1.8/1144=87, 4.6=63...(9) HB3 LEU 62 - H GLU 390 far 0 71 0 - 4.6-16.3 HB3 LEU 86 - H GLU 90 far 0 100 0 - 5.9-7.3 HB3 LEU 65 - H GLU 90 far 0 97 0 - 6.1-7.9 HB3 LEU 62 - H GLU 90 far 0 71 0 - 6.1-11.2 HB3 LEU 65 - H GLU 390 far 0 97 0 - 8.3-18.2 HB3 LEU 89 - H GLU 390 far 0 99 0 - 9.2-19.8 Violated in 5 structures by 0.02 A. Peak 1147 from n15no.peaks (0.78, 7.75, 116.53 ppm; 3.90 A): 0 out of 4 assignments used, quality = 0.00: QD1 LEU 65 - H GLU 90 far 2 63 3 - 4.4-7.0 QD2 LEU 93 - H GLU 90 far 0 90 0 - 6.0-7.9 QD1 LEU 65 - H GLU 390 far 0 63 0 - 7.1-14.1 HG LEU 73 - H GLU 90 far 0 97 0 - 8.8-11.0 Violated in 20 structures by 1.18 A. Peak 1148 from n15no.peaks (0.95, 7.75, 116.53 ppm; 4.33 A): 0 out of 7 assignments used, quality = 0.00: QD1 LEU 93 - H GLU 90 far 2 89 3 - 4.6-6.8 HG LEU 65 - H GLU 90 far 0 68 0 - 5.8-10.2 QD2 LEU 68 - H GLU 90 far 0 89 0 - 8.4-12.3 QD1 LEU 118 - H GLU 90 far 0 83 0 - 8.4-12.0 QD2 LEU 68 - H GLU 390 far 0 89 0 - 9.1-20.0 QD1 LEU 93 - H GLU 390 far 0 89 0 - 9.4-19.4 HG LEU 65 - H GLU 390 far 0 68 0 - 9.7-18.3 Violated in 20 structures by 1.65 A. Peak 1149 from n15no.peaks (6.92, 7.92, 119.05 ppm; 4.79 A): 0 out of 9 assignments used, quality = 0.00: QD PHE 92 - H GLN 91 far 2 100 3 - 5.3-6.2 HE22 GLN 59 - H GLN 391 far 0 100 0 - 6.5-18.6 H LEU 96 - H GLN 91 far 0 85 0 - 7.0-10.4 QD PHE 92 - H GLN 391 far 0 100 0 - 7.0-14.0 H PHE 50 - H GLN 91 far 0 81 0 - 7.4-9.4 H PHE 50 - H GLN 391 far 0 81 0 - 7.5-23.2 H LEU 96 - H GLN 391 far 0 85 0 - 8.7-20.0 HZ PHE 92 - H GLN 91 far 0 73 0 - 9.4-10.3 HZ PHE 92 - H GLN 391 far 0 73 0 - 9.5-17.3 Violated in 20 structures by 0.78 A. Peak 1150 from n15no.peaks (7.20, 7.92, 119.05 ppm; 4.22 A): 1 out of 3 assignments used, quality = 0.86: HZ PHE 47 + H GLN 91 OK 86 87 100 99 2.7-4.1 85=73, 87/2.9=42...(13) H LEU 86 - H GLN 91 far 0 99 0 - 7.1-8.1 H LEU 86 - H GLN 391 far 0 99 0 - 9.7-22.5 Violated in 0 structures by 0.00 A. Peak 1151 from n15no.peaks (3.98, 7.92, 119.05 ppm; 3.54 A): 1 out of 13 assignments used, quality = 0.95: HA GLN 91 + H GLN 91 OK 95 95 100 100 2.9-2.9 2.9=100 HA PHE 92 - H GLN 91 far 0 97 0 - 4.6-5.2 HB3 SER 111 - H GLN 91 far 0 97 0 - 5.2-10.7 HA PRO 112 - H GLN 91 far 0 100 0 - 5.9-8.0 HA GLN 59 - H GLN 391 far 0 65 0 - 6.7-18.2 HA PRO 112 - H GLN 391 far 0 100 0 - 7.4-18.1 HB3 SER 111 - H GLN 391 far 0 97 0 - 7.7-22.9 HA ARG 46 - H GLN 391 far 0 100 0 - 8.9-27.7 HA GLN 91 - H GLN 391 far 0 95 0 - 9.4-22.5 HA GLN 105 - H GLN 91 far 0 98 0 - 9.4-13.4 HA GLN 59 - H GLN 91 far 0 65 0 - 9.6-12.2 HA PHE 92 - H GLN 391 far 0 97 0 - 9.7-17.8 HB3 SER 79 - H GLN 391 far 0 93 0 - 10.0-28.5 Violated in 0 structures by 0.00 A. Peak 1152 from n15no.peaks (4.20, 7.92, 119.05 ppm; 4.28 A): 0 out of 4 assignments used, quality = 0.00: HA LEU 86 - H GLN 91 far 0 93 0 - 6.1-7.4 HA GLU 67 - H GLN 391 far 0 99 0 - 8.2-20.7 HA GLU 60 - H GLN 391 far 0 85 0 - 8.3-16.9 HA GLU 53 - H GLN 391 far 0 60 0 - 8.3-22.7 Violated in 20 structures by 2.33 A. Peak 1153 from n15no.peaks (0.59, 7.92, 119.05 ppm; 5.50 A increased from 4.71 A): 1 out of 3 assignments used, quality = 0.97: QD2 LEU 65 + H GLN 91 OK 97 100 98 100 3.5-5.6 3217/3.1=77, 1171/413=73...(12) HG2 ARG 44 - H GLN 91 far 0 98 0 - 7.9-12.3 QD2 LEU 65 - H GLN 391 far 0 100 0 - 7.9-15.9 Violated in 3 structures by 0.02 A. Peak 1154 from n15no.peaks (0.74, 7.92, 119.05 ppm; 4.57 A increased from 4.06 A): 2 out of 10 assignments used, quality = 0.95: QD1 LEU 65 + H GLN 91 OK 92 99 93 100 3.2-5.3 2401/413=64, 2.1/1153=54...(13) QD2 LEU 89 + H GLN 91 OK 47 98 70 68 3.9-5.6 4.8/403=51, 3185/1158=34 QD1 LEU 87 - H GLN 91 poor 18 99 28 67 4.5-6.7 8274/85=32, 3098/368=20...(6) QD2 LEU 89 - H GLN 391 far 0 98 0 - 5.8-16.9 QD1 LEU 65 - H GLN 391 far 0 99 0 - 6.3-14.0 QD1 LEU 84 - H GLN 391 far 0 99 0 - 6.9-18.5 QD2 LEU 45 - H GLN 391 far 0 89 0 - 7.4-26.1 QD1 LEU 87 - H GLN 391 far 0 99 0 - 8.1-17.7 QD1 LEU 84 - H GLN 91 far 0 99 0 - 8.2-9.5 QD2 LEU 45 - H GLN 91 far 0 89 0 - 9.5-11.2 Violated in 0 structures by 0.00 A. Peak 1155 from n15no.peaks (1.29, 7.92, 119.05 ppm; 4.74 A increased from 4.21 A): 1 out of 4 assignments used, quality = 0.90: HG3 GLN 91 + H GLN 91 OK 90 95 100 96 2.5-4.8 5.2=78, 295/85=51...(5) HB3 LEU 62 - H GLN 391 far 12 78 15 - 2.5-16.0 HB3 LEU 62 - H GLN 91 far 0 78 0 - 5.9-10.6 HG3 GLN 91 - H GLN 391 far 0 95 0 - 9.7-20.3 Violated in 1 structures by 0.00 A. Peak 1156 from n15no.peaks (1.73, 7.92, 119.05 ppm; 3.38 A): 0 out of 9 assignments used, quality = 0.00: HB2 LEU 62 - H GLN 391 far 2 73 3 - 3.8-16.5 HG LEU 89 - H GLN 91 far 0 100 0 - 4.2-6.5 QD LYS 80 - H GLN 391 far 0 95 0 - 4.7-21.6 QB LEU 84 - H GLN 391 far 0 65 0 - 5.4-18.3 HG3 PRO 109 - H GLN 91 far 0 83 0 - 6.1-10.6 HB2 LEU 62 - H GLN 91 far 0 73 0 - 6.5-11.1 QB LEU 84 - H GLN 91 far 0 65 0 - 7.2-8.2 HG2 ARG 70 - H GLN 391 far 0 90 0 - 9.0-23.5 HG LEU 89 - H GLN 391 far 0 100 0 - 9.1-21.8 Violated in 20 structures by 1.73 A. Peak 1157 from n15no.peaks (2.48, 7.92, 119.05 ppm; 3.50 A): 1 out of 9 assignments used, quality = 0.86: QB GLU 90 + H GLN 91 OK 86 98 100 87 2.2-3.6 3.9=69, 3.3/403=46, 1164/413=23 HG2 GLU 113 - H GLN 391 far 0 92 0 - 4.4-18.4 HB3 CYS 69 - H GLN 91 far 0 63 0 - 6.1-9.0 HG2 GLU 113 - H GLN 91 far 0 92 0 - 6.6-12.5 HG2 GLN 59 - H GLN 391 far 0 78 0 - 8.0-21.5 QB GLU 90 - H GLN 391 far 0 98 0 - 8.2-20.8 HB3 CYS 69 - H GLN 391 far 0 63 0 - 9.7-22.5 HG3 GLN 64 - H GLN 391 far 0 100 0 - 9.8-18.6 HG3 GLN 64 - H GLN 91 far 0 100 0 - 9.9-13.4 Violated in 2 structures by 0.01 A. Peak 1158 from n15no.peaks (3.12, 7.92, 119.05 ppm; 4.99 A increased from 4.20 A): 1 out of 6 assignments used, quality = 0.87: HB2 PHE 92 + H GLN 91 OK 87 95 100 92 3.9-4.9 4.1/413=75, 3238/2312=37...(5) HD2 ARG 66 - H GLN 391 far 7 68 10 - 4.2-20.3 HA CYS 69 - H GLN 91 far 0 100 0 - 7.7-9.6 HB2 PHE 92 - H GLN 391 far 0 95 0 - 8.3-17.7 HD2 ARG 66 - H GLN 91 far 0 68 0 - 8.6-12.5 HD3 ARG 108 - H GLN 91 far 0 57 0 - 9.9-17.1 Violated in 1 structures by 0.00 A. Peak 1159 from n15no.peaks (0.91, 7.92, 119.05 ppm; 4.97 A increased from 3.97 A): 1 out of 10 assignments used, quality = 0.99: QG1 VAL 88 + H GLN 91 OK 99 100 100 100 3.8-4.7 1169/413=70, 3.2/3155=66...(9) QD1 LEU 93 - H GLN 91 far 6 73 8 - 4.7-7.0 QD2 LEU 86 - H GLN 91 far 2 81 3 - 5.4-8.5 QG1 VAL 88 - H GLN 391 lone 2 100 23 8 4.6-13.5 8196/2312=7 HB3 LEU 96 - H GLN 91 far 0 98 0 - 7.7-13.3 QD2 LEU 118 - H GLN 91 far 0 100 0 - 8.2-12.2 QD1 LEU 118 - H GLN 91 far 0 81 0 - 8.3-11.7 QD2 LEU 118 - H GLN 391 far 0 100 0 - 8.7-20.8 QD2 LEU 86 - H GLN 391 far 0 81 0 - 9.6-20.3 QG2 ILE 100 - H GLN 91 far 0 97 0 - 9.7-12.2 Violated in 5 structures by 0.08 A. Peak 1160 from n15no.peaks (1.10, 7.92, 119.05 ppm; 3.93 A): 0 out of 4 assignments used, quality = 0.00: QG2 VAL 88 - H GLN 91 far 10 97 10 - 4.4-5.5 QG2 VAL 88 - H GLN 391 far 0 97 0 - 5.3-15.7 QG1 VAL 119 - H GLN 91 far 0 99 0 - 8.2-10.4 QG1 VAL 119 - H GLN 391 far 0 99 0 - 9.9-16.6 Violated in 20 structures by 0.92 A. Peak 1161 from n15no.peaks (1.29, 6.44, 114.91 ppm; 5.14 A): 1 out of 6 assignments used, quality = 0.98: HG3 GLN 91 + HE22 GLN 91 OK 98 98 100 100 2.1-4.1 3.5=100 HB3 LEU 62 - HE22 GLN 91 far 7 68 10 - 4.7-13.4 HB3 LEU 62 - HE22 GLN 391 lone 0 68 35 1 1.5-18.6 QG2 THR 56 - HE22 GLN 391 far 0 100 0 - 6.7-13.0 QG2 THR 56 - HE22 GLN 91 far 0 100 0 - 7.2-12.4 HG3 GLN 91 - HE22 GLN 391 far 0 98 0 - 9.2-20.5 Violated in 0 structures by 0.00 A. Peak 1162 from n15no.peaks (1.62, 6.44, 114.91 ppm; 4.46 A): 2 out of 8 assignments used, quality = 0.97: QB ALA 95 + HE22 GLN 91 OK 97 99 98 100 2.2-5.0 1719=98, 1064/1.7=82...(5) QG ARG 48 + HE22 GLN 91 OK 21 100 28 77 3.5-6.7 3.4/1995=43, ~414=38, ~1996=36 QG ARG 66 - HE22 GLN 391 poor 13 63 20 - 2.5-18.3 QB ALA 95 - HE22 GLN 391 far 0 99 0 - 6.1-13.1 QG ARG 66 - HE22 GLN 91 far 0 63 0 - 7.7-12.4 QG ARG 46 - HE22 GLN 91 far 0 63 0 - 8.5-12.5 QB ALA 43 - HE22 GLN 91 far 0 97 0 - 8.6-11.3 HG2 LYS 80 - HE22 GLN 391 far 0 100 0 - 9.5-27.9 Violated in 0 structures by 0.00 A. Peak 1163 from n15no.peaks (1.83, 6.44, 114.91 ppm; 4.81 A): 1 out of 6 assignments used, quality = 0.99: HG2 GLN 91 + HE22 GLN 91 OK 99 99 100 100 2.1-4.0 3.5=100 HG3 PRO 112 - HE22 GLN 391 far 15 98 15 - 2.7-20.6 HG3 PRO 112 - HE22 GLN 91 far 5 98 5 - 4.1-13.8 HG LEU 87 - HE22 GLN 91 far 0 78 0 - 7.5-10.5 HB ILE 100 - HE22 GLN 91 far 0 90 0 - 9.0-12.0 HG LEU 84 - HE22 GLN 391 far 0 96 0 - 9.4-26.3 Violated in 0 structures by 0.00 A. Peak 1164 from n15no.peaks (2.47, 9.15, 120.25 ppm; 5.50 A increased from 4.98 A): 1 out of 10 assignments used, quality = 0.98: QB GLU 90 + H PHE 92 OK 98 100 100 98 4.4-5.6 1157/413=89, 1143/406=70...(4) HG2 GLU 113 - H PHE 392 far 17 99 18 - 3.8-17.2 HG3 GLN 59 - H PHE 392 far 4 73 5 - 5.2-18.5 HG2 GLN 59 - H PHE 392 far 2 60 3 - 5.6-20.0 HG2 GLU 113 - H PHE 92 far 0 99 0 - 6.1-11.2 QB GLU 90 - H PHE 392 far 0 100 0 - 7.3-19.1 HG3 GLN 64 - H PHE 92 far 0 98 0 - 8.2-11.9 HG2 GLN 59 - H PHE 92 far 0 60 0 - 8.6-14.0 HG3 GLN 59 - H PHE 92 far 0 73 0 - 9.3-13.2 HG3 GLN 64 - H PHE 392 far 0 98 0 - 9.9-16.8 Violated in 2 structures by 0.01 A. Peak 1165 from n15no.peaks (2.32, 9.15, 120.25 ppm; 5.50 A increased from 5.12 A): 1 out of 4 assignments used, quality = 0.99: HB VAL 88 + H PHE 92 OK 99 100 100 99 4.5-6.0 2.1/1169=96, 3.0/3158=71 HB2 LEU 87 - H PHE 92 far 7 100 8 - 5.4-8.5 HB VAL 88 - H PHE 392 far 0 100 0 - 6.8-16.4 QB GLN 107 - H PHE 92 far 0 73 0 - 9.3-12.7 Violated in 5 structures by 0.04 A. Peak 1166 from n15no.peaks (1.90, 9.15, 120.25 ppm; 4.29 A): 2 out of 10 assignments used, quality = 0.79: HB3 PRO 112 + H PHE 92 OK 60 98 70 88 2.5-5.8 3796/1169=49...(9) QB ALA 61 + H PHE 92 OK 47 99 53 90 3.6-6.9 1598/1170=55...(10) HB3 GLU 113 - H PHE 392 far 2 85 3 - 4.7-19.2 HB3 PRO 112 - H PHE 392 far 0 98 0 - 6.1-15.2 HG LEU 96 - H PHE 92 far 0 71 0 - 6.1-10.2 HB3 PRO 109 - H PHE 92 far 0 95 0 - 6.5-9.8 QB ALA 61 - H PHE 392 far 0 99 0 - 6.9-12.3 HB2 LYS 80 - H PHE 392 far 0 68 0 - 7.9-24.9 HB3 GLU 113 - H PHE 92 far 0 85 0 - 7.9-12.5 HG LEU 96 - H PHE 392 far 0 71 0 - 8.8-16.6 Violated in 8 structures by 0.18 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: HB3 LEU 87 - H PHE 92 far 2 71 3 - 4.5-7.2 HG LEU 89 - H PHE 92 far 0 89 0 - 5.3-7.2 QD LYS 80 - H PHE 392 far 0 65 0 - 5.4-21.1 HG LEU 89 - H PHE 392 far 0 89 0 - 9.2-20.5 Violated in 20 structures by 1.35 A. Peak 1168 from n15no.peaks (1.33, 9.15, 120.25 ppm; 4.60 A): 1 out of 7 assignments used, quality = 0.50: HB3 LEU 65 + H PHE 92 OK 50 90 55 100 3.5-5.8 3.1/1170=78, 3.1/1171=60...(9) HB3 LEU 62 - H PHE 392 far 15 85 18 - 3.1-14.7 HB3 LEU 62 - H PHE 92 far 11 85 13 - 4.4-9.1 HB3 LEU 89 - H PHE 92 far 3 100 3 - 5.1-6.4 HB3 LEU 65 - H PHE 392 far 0 90 0 - 8.3-16.6 HB3 LEU 89 - H PHE 392 far 0 100 0 - 8.6-19.3 HB3 LEU 86 - H PHE 92 far 0 100 0 - 8.7-10.5 Violated in 6 structures by 0.18 A. Peak 1169 from n15no.peaks (0.91, 9.15, 120.25 ppm; 4.34 A): 1 out of 11 assignments used, quality = 1.00: QG1 VAL 88 + H PHE 92 OK 100 100 100 100 2.9-4.4 2769=72, 8282/1170=63...(12) QG1 VAL 88 - H PHE 392 far 5 100 5 - 4.7-12.4 QD1 LEU 93 - H PHE 92 far 4 73 5 - 4.7-6.5 HB3 LEU 96 - H PHE 92 far 0 98 0 - 5.3-11.4 QD2 LEU 86 - H PHE 92 far 0 81 0 - 7.3-10.0 QD1 LEU 118 - H PHE 92 far 0 81 0 - 7.4-10.5 QD2 LEU 118 - H PHE 92 far 0 100 0 - 7.6-11.1 QG2 ILE 100 - H PHE 92 far 0 97 0 - 7.7-10.7 HB3 LEU 96 - H PHE 392 far 0 98 0 - 9.0-18.3 QD2 LEU 118 - H PHE 392 far 0 100 0 - 9.4-19.2 QG2 ILE 100 - H PHE 392 far 0 97 0 - 9.9-15.6 Violated in 1 structures by 0.00 A. Peak 1170 from n15no.peaks (0.76, 9.15, 120.25 ppm; 3.71 A): 1 out of 8 assignments used, quality = 0.99: QD1 LEU 65 + H PHE 92 OK 99 99 100 100 1.6-3.8 2401=71, 8288/3.0=60...(20) QD2 LEU 89 - H PHE 92 far 13 76 18 - 3.6-5.6 QD1 LEU 87 - H PHE 92 far 0 81 0 - 5.3-7.6 QD2 LEU 89 - H PHE 392 far 0 76 0 - 6.9-15.6 QD1 LEU 65 - H PHE 392 far 0 99 0 - 6.9-12.3 QD1 LEU 84 - H PHE 392 far 0 81 0 - 8.3-17.6 QD1 LEU 84 - H PHE 92 far 0 81 0 - 8.6-10.4 QD1 LEU 87 - H PHE 392 far 0 81 0 - 9.1-16.4 Violated in 1 structures by 0.01 A. Peak 1171 from n15no.peaks (0.60, 9.15, 120.25 ppm; 4.77 A increased from 4.49 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 65 + H PHE 92 OK 100 100 100 100 2.7-4.7 2.1/1170=95, 2409=77...(18) QD2 LEU 65 - H PHE 392 far 0 100 0 - 8.5-14.0 HG2 ARG 44 - H PHE 92 far 0 100 0 - 9.5-13.7 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 3 assignments used, quality = 1.00: QD2 LEU 62 + H PHE 92 OK 100 100 100 100 1.5-5.9 2261/1170=87...(19) QD2 LEU 62 + H PHE 392 OK 35 100 35 99 2.7-10.2 8215/4.4=81...(12) QD1 LEU 73 - H PHE 92 far 0 99 0 - 7.8-9.2 Violated in 2 structures by 0.02 A. Peak 1173 from n15no.peaks (0.28, 8.13, 115.07 ppm; 5.00 A): 2 out of 3 assignments used, quality = 0.58: QD2 LEU 62 + H LEU 93 OK 47 100 48 99 1.3-7.4 2308/440=62, 3238/444=61...(13) QD2 LEU 62 + H LEU 393 OK 21 100 25 86 3.6-11.5 8215/4.5=71, 8216/132=18...(8) QD1 LEU 73 - H LEU 393 far 0 100 0 - 9.7-19.7 Violated in 10 structures by 0.47 A. Peak 1174 from n15no.peaks (2.35, 7.78, 104.10 ppm; 5.50 A increased from 5.10 A): 1 out of 6 assignments used, quality = 0.52: HG2 GLN 101 + H GLY 94 OK 52 73 73 99 4.0-6.4 3.5/433=49, ~3306=43...(12) HB VAL 88 - H GLY 394 far 10 65 15 - 5.2-20.1 HB VAL 88 - H GLY 94 far 0 65 0 - 8.2-10.0 HG3 GLU 60 - H GLY 94 far 0 100 0 - 8.7-14.6 HB2 LEU 87 - H GLY 394 far 0 76 0 - 8.7-24.8 HB2 LEU 87 - H GLY 94 far 0 76 0 - 8.8-11.1 Violated in 7 structures by 0.17 A. Peak 1175 from n15no.peaks (2.27, 8.13, 115.07 ppm; 4.84 A): 0 out of 13 assignments used, quality = 0.00: HB2 LEU 89 - H LEU 93 far 2 100 3 - 5.3-7.5 HB VAL 119 - H LEU 93 far 0 100 0 - 6.8-9.9 HG3 GLU 114 - H LEU 93 far 0 100 0 - 6.9-11.2 HG3 GLU 85 - H LEU 393 far 0 98 0 - 7.0-23.1 HG2 PRO 58 - H LEU 393 far 0 99 0 - 8.2-19.0 HG2 PRO 97 - H LEU 393 far 0 90 0 - 8.5-21.4 HG2 PRO 58 - H LEU 93 far 0 99 0 - 8.5-11.5 HG3 GLU 85 - H LEU 93 far 0 98 0 - 8.9-13.3 HG2 PRO 97 - H LEU 93 far 0 90 0 - 9.2-12.7 HG3 GLU 114 - H LEU 393 far 0 100 0 - 9.2-22.6 HB2 GLN 64 - H LEU 93 far 0 92 0 - 9.2-12.8 HB2 LEU 89 - H LEU 393 far 0 100 0 - 9.4-19.8 QG GLU 54 - H LEU 393 far 0 100 0 - 9.4-19.0 Violated in 20 structures by 1.13 A. Peak 1176 from n15no.peaks (1.95, 7.78, 104.10 ppm; 3.84 A increased from 3.62 A): 1 out of 9 assignments used, quality = 0.88: HB2 LEU 93 + H GLY 94 OK 88 89 100 99 2.5-3.9 1.8/1178=72, 3280=59...(10) HB3 GLU 113 - H GLY 394 far 2 60 3 - 4.0-22.5 HB3 GLN 101 - H GLY 94 far 0 100 0 - 5.4-8.4 HB VAL 104 - H GLY 94 far 0 87 0 - 5.7-9.2 HB2 LEU 65 - H GLY 394 far 0 100 0 - 6.5-19.4 HB3 GLU 81 - H GLY 394 far 0 99 0 - 6.7-28.8 HB2 LEU 65 - H GLY 94 far 0 100 0 - 7.1-10.4 HG LEU 118 - H GLY 394 far 0 95 0 - 8.4-23.3 HG LEU 118 - H GLY 94 far 0 95 0 - 8.5-11.5 Violated in 1 structures by 0.00 A. Peak 1177 from n15no.peaks (1.61, 7.78, 104.10 ppm; 4.36 A): 1 out of 6 assignments used, quality = 0.99: QB ALA 95 + H GLY 94 OK 99 99 100 100 3.8-4.4 2.9/431=83, 1725=77...(14) QG ARG 48 - H GLY 94 far 12 96 13 - 4.1-8.9 QG ARG 66 - H GLY 394 far 2 92 3 - 3.3-18.6 HG2 LYS 80 - H GLY 394 far 2 90 3 - 4.1-27.7 QB ALA 95 - H GLY 394 far 0 99 0 - 7.3-12.8 Violated in 2 structures by 0.00 A. Peak 1178 from n15no.peaks (1.36, 7.78, 104.10 ppm; 3.96 A): 1 out of 6 assignments used, quality = 0.98: HB3 LEU 93 + H GLY 94 OK 98 98 100 99 2.0-3.7 1.8/1176=78, 3283=76...(8) HB3 LEU 89 - H GLY 394 far 0 65 0 - 5.3-22.5 HB3 LEU 65 - H GLY 394 far 0 97 0 - 6.7-19.1 HB3 LEU 89 - H GLY 94 far 0 65 0 - 6.8-9.8 HB3 LEU 65 - H GLY 94 far 0 97 0 - 6.8-9.7 Violated in 4 structures by 0.06 A. Peak 1179 from n15no.peaks (0.92, 7.78, 104.10 ppm; 5.22 A increased from 4.17 A): 2 out of 13 assignments used, quality = 0.91: QD1 LEU 93 + H GLY 94 OK 89 89 100 100 3.5-5.0 4.6=100 HB3 LEU 96 + H GLY 94 OK 24 100 25 97 4.5-8.4 3.1/1181=62, ~3340=55...(11) QG1 VAL 88 - H GLY 394 lone 1 97 28 3 3.1-15.5 2270/2303=2 QG1 VAL 88 - H GLY 94 far 0 97 0 - 5.9-7.7 QD1 LEU 118 - H GLY 94 far 0 93 0 - 6.1-9.2 QG2 ILE 100 - H GLY 94 far 0 87 0 - 6.6-8.4 QD2 LEU 118 - H GLY 394 far 0 100 0 - 7.1-21.3 QD2 LEU 118 - H GLY 94 far 0 100 0 - 7.4-10.8 QG2 ILE 100 - H GLY 394 far 0 87 0 - 8.8-15.6 QD1 LEU 118 - H GLY 394 far 0 93 0 - 9.0-19.8 QD2 LEU 86 - H GLY 394 far 0 63 0 - 9.5-22.1 QD2 LEU 86 - H GLY 94 far 0 63 0 - 9.5-12.7 Violated in 0 structures by 0.00 A. Peak 1180 from n15no.peaks (0.79, 7.78, 104.10 ppm; 4.50 A increased from 4.24 A): 1 out of 5 assignments used, quality = 1.00: QD2 LEU 93 + H GLY 94 OK 100 100 100 100 2.3-4.7 4.6=95, 881/3.6=76...(14) QD1 LEU 89 - H GLY 94 far 0 81 0 - 5.4-9.9 QD1 LEU 89 - H GLY 394 far 0 81 0 - 6.2-19.4 QD2 LEU 93 - H GLY 394 far 0 100 0 - 8.0-17.2 Violated in 3 structures by 0.02 A. Peak 1181 from n15no.peaks (0.55, 7.78, 104.10 ppm; 5.50 A increased from 4.87 A): 1 out of 3 assignments used, quality = 0.97: QD1 LEU 96 + H GLY 94 OK 97 99 98 100 3.7-5.2 3261/3.6=86...(17) QD1 LEU 96 - H GLY 394 far 0 99 0 - 9.1-15.1 Violated in 0 structures by 0.00 A. Peak 1182 from n15no.peaks (2.73, 6.93, 119.17 ppm; 5.27 A): 0 out of 4 assignments used, quality = 0.00: HB3 ASP 120 - H LEU 396 far 12 95 13 - 3.9-19.9 HG2 GLN 64 - H LEU 96 far 0 99 0 - 7.8-14.1 HB3 ASP 120 - H LEU 96 far 0 95 0 - 9.3-14.7 HG2 GLN 64 - H LEU 396 far 0 99 0 - 9.8-15.7 Violated in 16 structures by 2.08 A. Peak 1183 from n15no.peaks (2.37, 6.93, 119.17 ppm; 4.76 A): 1 out of 9 assignments used, quality = 1.00: HG2 GLN 101 + H LEU 96 OK 100 100 100 100 3.1-5.1 1.8/1184=87, 4096/3.3=77...(21) HB2 PRO 58 - H LEU 396 poor 16 78 20 - 4.5-16.0 HB2 PRO 58 - H LEU 96 poor 10 78 35 37 2.7-9.8 3324/1188=20...(4) HG3 GLU 60 - H LEU 96 far 0 89 0 - 6.0-14.5 QG GLN 105 - H LEU 96 far 0 60 0 - 7.2-9.4 HG3 GLU 60 - H LEU 396 far 0 89 0 - 7.6-15.1 HG2 GLU 114 - H LEU 396 far 0 85 0 - 8.6-24.6 HB2 PRO 98 - H LEU 96 far 0 63 0 - 8.6-10.5 HG2 GLU 85 - H LEU 396 far 0 85 0 - 9.3-26.3 Violated in 5 structures by 0.06 A. Peak 1184 from n15no.peaks (2.03, 6.93, 119.17 ppm; 4.41 A): 1 out of 11 assignments used, quality = 0.74: HG3 GLN 101 + H LEU 96 OK 74 76 98 100 3.2-4.8 1.8/1183=63, 3.9/462=47...(22) HB2 GLN 101 - H LEU 96 far 2 65 3 - 4.3-6.6 HB2 GLU 113 - H LEU 396 far 0 95 0 - 5.9-21.5 HB3 PRO 97 - H LEU 96 far 0 100 0 - 6.3-7.2 HB3 GLU 60 - H LEU 396 far 0 71 0 - 6.5-17.2 HB2 GLU 81 - H LEU 396 far 0 90 0 - 7.0-27.7 HB3 GLU 60 - H LEU 96 far 0 71 0 - 7.6-15.0 QB GLU 54 - H LEU 96 far 0 96 0 - 7.7-11.2 QB GLU 54 - H LEU 396 far 0 96 0 - 8.3-14.1 HB3 PRO 97 - H LEU 396 far 0 100 0 - 8.3-17.3 QB GLU 99 - H LEU 96 far 0 90 0 - 8.6-9.9 Violated in 4 structures by 0.04 A. Peak 1185 from n15no.peaks (1.87, 6.93, 119.17 ppm; 4.23 A increased from 3.38 A): 1 out of 10 assignments used, quality = 0.99: HG LEU 96 + H LEU 96 OK 99 100 100 99 1.5-3.8 2.1/1189=71, 2.1/1188=66...(12) QB ALA 61 - H LEU 96 poor 12 81 48 32 2.7-7.7 3310/3.6=18...(3) QB ARG 66 - H LEU 396 far 2 97 3 - 4.1-19.7 QB ALA 61 - H LEU 396 far 0 81 0 - 4.9-12.5 HG LEU 96 - H LEU 396 far 0 100 0 - 6.9-14.2 HB2 LEU 122 - H LEU 96 far 0 73 0 - 8.1-12.3 HB3 PRO 109 - H LEU 96 far 0 93 0 - 8.3-12.2 HB3 PRO 109 - H LEU 396 far 0 93 0 - 8.6-22.4 HB2 LEU 122 - H LEU 396 far 0 73 0 - 8.8-20.3 HB2 LYS 80 - H LEU 396 far 0 100 0 - 8.8-28.7 Violated in 0 structures by 0.00 A. Peak 1186 from n15no.peaks (1.57, 6.93, 119.17 ppm; 3.48 A): 1 out of 8 assignments used, quality = 0.63: HB2 LEU 96 + H LEU 96 OK 63 63 100 100 2.2-3.3 3.3=100 QG ARG 66 - H LEU 396 far 0 85 0 - 4.7-18.4 HG12 ILE 100 - H LEU 96 far 0 100 0 - 6.0-8.3 QB ALA 63 - H LEU 396 far 0 76 0 - 6.9-15.9 HG12 ILE 100 - H LEU 396 far 0 100 0 - 8.2-16.4 QB ALA 63 - H LEU 96 far 0 76 0 - 8.7-12.9 HB3 LEU 122 - H LEU 96 far 0 100 0 - 9.3-13.1 HB2 LEU 96 - H LEU 396 far 0 63 0 - 9.3-15.4 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 13 assignments used, quality = 0.90: HB3 LEU 96 + H LEU 96 OK 90 90 100 100 2.2-4.0 3.3=100 QG2 ILE 100 - H LEU 96 far 15 100 15 - 4.0-5.3 QG1 VAL 88 - H LEU 396 far 2 100 3 - 2.6-15.9 QD1 ILE 100 - H LEU 96 far 0 73 0 - 4.7-6.4 QD1 ILE 100 - H LEU 396 far 0 73 0 - 6.0-12.3 QD1 LEU 118 - H LEU 96 far 0 63 0 - 6.2-9.2 QG2 ILE 100 - H LEU 396 far 0 100 0 - 6.6-13.3 QD2 LEU 118 - H LEU 396 far 0 97 0 - 7.6-19.1 QG1 VAL 88 - H LEU 96 far 0 100 0 - 7.6-10.0 QD1 LEU 118 - H LEU 396 far 0 63 0 - 7.7-17.5 HB3 LEU 96 - H LEU 396 far 0 90 0 - 8.0-14.4 QD2 LEU 118 - H LEU 96 far 0 97 0 - 8.7-11.2 QD2 LEU 86 - H LEU 396 far 0 93 0 - 9.2-23.0 Violated in 1 structures by 0.01 A. Peak 1188 from n15no.peaks (0.54, 6.93, 119.17 ppm; 4.49 A increased from 3.78 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 96 + H LEU 96 OK 100 100 100 100 1.5-4.5 4.5=97, 2.1/1189=78...(19) QD1 LEU 96 - H LEU 396 far 0 100 0 - 6.7-13.0 Violated in 0 structures by 0.00 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 = 0.99: QD2 LEU 96 + H LEU 96 OK 99 99 100 100 1.3-4.0 4.5=85, 931/3.0=69...(20) QD2 LEU 96 - H LEU 396 far 0 99 0 - 5.3-10.7 Violated in 0 structures by 0.00 A. Peak 1190 from n15no.peaks (4.75, 9.55, 117.56 ppm; 4.94 A increased from 4.16 A): 1 out of 3 assignments used, quality = 0.77: HA PRO 97 + H GLU 99 OK 77 87 100 88 4.0-4.3 2.5/3444=61, 2.5/3445=58...(5) HA HIS 51 - H GLU 99 far 0 76 0 - 7.3-14.8 HA PRO 97 - H GLU 399 far 0 87 0 - 9.9-19.6 Violated in 0 structures by 0.00 A. Peak 1191 from n15no.peaks (2.04, 9.55, 117.56 ppm; 3.26 A): 1 out of 9 assignments used, quality = 0.97: QB GLU 99 + H GLU 99 OK 97 98 100 99 2.1-2.9 3.3=99 HB3 PRO 97 - H GLU 99 far 2 100 3 - 2.7-4.1 HG3 GLN 101 - H GLU 99 far 0 90 0 - 4.2-6.1 HB2 GLN 101 - H GLU 99 far 0 83 0 - 4.6-7.0 HB2 GLU 125 - H GLU 99 far 0 78 0 - 4.7-16.6 QB GLU 54 - H GLU 399 far 0 85 0 - 4.9-16.7 HB2 GLU 113 - H GLU 399 far 0 83 0 - 4.9-27.5 QB GLU 54 - H GLU 99 far 0 85 0 - 5.2-10.8 QB GLU 99 - H GLU 399 far 0 98 0 - 9.7-19.7 Violated in 0 structures by 0.00 A. Peak 1192 from n15no.peaks (2.36, 9.55, 117.56 ppm; 3.92 A): 1 out of 7 assignments used, quality = 0.68: QG GLU 99 + H GLU 99 OK 68 68 100 99 1.7-3.9 2.1/1191=85, 4.3=75...(5) HG2 GLN 101 - H GLU 99 far 0 97 0 - 5.5-7.6 HG2 GLU 114 - H GLU 399 far 0 68 0 - 7.3-29.8 HG2 GLU 85 - H GLU 399 far 0 68 0 - 7.5-32.6 HB2 PRO 58 - H GLU 99 far 0 60 0 - 8.3-12.2 HB2 PRO 58 - H GLU 399 far 0 60 0 - 8.4-20.6 QG GLU 99 - H GLU 399 far 0 68 0 - 9.3-20.0 Violated in 0 structures by 0.00 A. Peak 1193 from n15no.peaks (0.89, 9.55, 117.56 ppm; 5.50 A increased from 5.19 A): 2 out of 15 assignments used, quality = 1.00: QD1 ILE 100 + H GLU 99 OK 96 97 100 99 3.6-5.4 3488/224=82, ~3476=65...(5) QG2 ILE 100 + H GLU 99 OK 95 98 98 99 5.5-5.7 4.0/224=84, 1677/453=65...(6) HB3 LEU 96 - H GLU 99 poor 20 60 33 - 5.5-6.6 QD2 LEU 118 - H GLU 399 far 9 73 13 - 5.0-22.1 QD1 LEU 122 - H GLU 99 lone 6 78 40 20 5.1-8.4 3994/224=19 QQG VAL 104 - H GLU 99 far 2 85 3 - 6.0-7.0 QD2 LEU 122 - H GLU 99 lone 2 76 33 7 4.9-9.3 3078/223=6 QG1 VAL 88 - H GLU 399 far 0 90 0 - 6.1-21.0 QD1 ILE 100 - H GLU 399 far 0 97 0 - 6.2-14.5 QQG VAL 104 - H GLU 399 far 0 85 0 - 7.9-18.0 QG2 ILE 100 - H GLU 399 far 0 98 0 - 8.0-16.1 QD2 LEU 122 - H GLU 399 far 0 76 0 - 8.5-20.7 QD1 LEU 122 - H GLU 399 far 0 78 0 - 8.6-19.6 QD2 LEU 86 - H GLU 399 far 0 100 0 - 8.7-28.6 HB3 LEU 96 - H GLU 399 far 0 60 0 - 10.0-18.5 Violated in 0 structures by 0.00 A. Peak 1194 from n15no.peaks (2.37, 7.62, 112.44 ppm; 3.66 A increased from 3.26 A): 1 out of 8 assignments used, quality = 1.00: HG2 GLN 101 + HE21 GLN 101 OK 100 100 100 100 2.2-3.6 3.5=100 HB2 PRO 58 - HE21 GLN 101 far 0 78 0 - 4.5-11.1 HB2 PRO 98 - HE21 GLN 101 far 0 63 0 - 4.8-9.5 QG GLN 105 - HE21 GLN 101 far 0 60 0 - 5.4-8.1 HB2 PRO 58 - HE21 GLN 401 far 0 78 0 - 5.6-18.3 HG2 GLU 114 - HE21 GLN 401 far 0 85 0 - 7.0-26.9 HG3 GLU 60 - HE21 GLN 101 far 0 89 0 - 7.5-16.5 HG2 GLU 85 - HE21 GLN 401 far 0 85 0 - 8.1-29.5 Violated in 3 structures by 0.03 A. Peak 1195 from n15no.peaks (2.50, 7.62, 112.44 ppm; 4.51 A): 0 out of 5 assignments used, quality = 0.00: HG2 GLN 59 - HE21 GLN 401 far 0 100 0 - 5.4-22.6 HB3 CYS 69 - HE21 GLN 401 far 0 99 0 - 8.0-28.0 QB GLU 90 - HE21 GLN 101 far 0 60 0 - 8.3-11.9 HG3 GLN 64 - HE21 GLN 101 far 0 87 0 - 8.5-17.3 HG2 GLN 59 - HE21 GLN 101 far 0 100 0 - 9.3-16.0 Violated in 20 structures by 2.39 A. Peak 1196 from n15no.peaks (2.06, 7.62, 112.44 ppm; 3.61 A increased from 3.40 A): 2 out of 9 assignments used, quality = 0.98: HG3 GLN 101 + HE21 GLN 101 OK 97 97 100 100 2.1-3.6 3.5=100 HB2 GLN 101 + HE21 GLN 101 OK 29 99 30 98 2.0-5.4 1.8/1197=55, 4.5=51...(15) HB3 PRO 97 - HE21 GLN 101 far 0 60 0 - 4.6-7.9 HB3 PRO 58 - HE21 GLN 401 far 0 97 0 - 4.9-17.0 HB3 PRO 58 - HE21 GLN 101 far 0 97 0 - 5.8-11.0 QB GLU 99 - HE21 GLN 101 far 0 87 0 - 6.4-9.4 QB PRO 75 - HE21 GLN 401 far 0 71 0 - 9.0-28.4 QG PRO 126 - HE21 GLN 101 far 0 100 0 - 9.7-20.3 HB3 PRO 97 - HE21 GLN 401 far 0 60 0 - 9.9-19.1 Violated in 5 structures by 0.04 A. Peak 1197 from n15no.peaks (1.97, 7.62, 112.44 ppm; 4.26 A increased from 3.79 A): 1 out of 15 assignments used, quality = 0.87: HB3 GLN 101 + HE21 GLN 101 OK 87 87 100 100 2.2-4.6 4.5=84, 3.0/3523=48...(16) HG LEU 93 - HE21 GLN 101 far 8 63 13 - 3.5-9.8 HB VAL 104 - HE21 GLN 101 far 7 100 8 - 4.2-9.0 HB3 PRO 98 - HE21 GLN 101 far 0 83 0 - 4.9-9.2 HB3 GLU 81 - HE21 GLN 401 far 0 60 0 - 5.5-30.2 HB2 LEU 65 - HE21 GLN 401 far 0 78 0 - 7.0-23.4 HB2 ARG 103 - HE21 GLN 101 far 0 65 0 - 7.0-11.0 HB2 GLU 53 - HE21 GLN 101 far 0 100 0 - 7.1-14.4 HB2 PRO 109 - HE21 GLN 101 far 0 78 0 - 7.2-13.9 QB ARG 123 - HE21 GLN 401 far 0 100 0 - 7.7-19.1 HB2 PRO 109 - HE21 GLN 401 far 0 78 0 - 7.7-24.8 HB2 GLU 53 - HE21 GLN 401 far 0 100 0 - 8.9-18.8 QG PRO 75 - HE21 GLN 401 far 0 87 0 - 9.3-27.4 HB VAL 104 - HE21 GLN 401 far 0 100 0 - 9.5-22.0 HG LEU 93 - HE21 GLN 401 far 0 63 0 - 9.9-23.2 Violated in 5 structures by 0.05 A. Peak 1198 from n15no.peaks (1.56, 7.62, 112.44 ppm; 4.34 A): 1 out of 5 assignments used, quality = 0.93: HB2 LEU 96 + HE21 GLN 101 OK 93 93 100 100 1.4-3.6 4096/3.5=62, 4090/3.5=55...(30) HG12 ILE 100 - HE21 GLN 101 far 0 85 0 - 5.1-8.6 HG12 ILE 100 - HE21 GLN 401 far 0 85 0 - 8.2-18.2 QB ALA 63 - HE21 GLN 401 far 0 98 0 - 8.5-17.6 HB3 LEU 122 - HE21 GLN 101 far 0 97 0 - 9.3-12.7 Violated in 0 structures by 0.00 A. Peak 1199 from n15no.peaks (1.39, 7.62, 112.44 ppm; 4.96 A): 0 out of 6 assignments used, quality = 0.00: HB3 LEU 93 - HE21 GLN 101 poor 18 71 33 76 3.1-7.2 2.9/455=27, 3.1/3291=25...(8) QB ALA 115 - HE21 GLN 101 far 7 97 8 - 3.8-9.1 QB ALA 115 - HE21 GLN 401 far 2 97 3 - 5.3-18.2 HG LEU 62 - HE21 GLN 401 far 0 100 0 - 5.8-19.0 HG LEU 62 - HE21 GLN 101 far 0 100 0 - 7.4-13.5 HB3 LEU 93 - HE21 GLN 401 far 0 71 0 - 9.5-23.6 Violated in 13 structures by 0.58 A. Peak 1200 from n15no.peaks (0.90, 7.62, 112.44 ppm; 5.14 A increased from 4.33 A): 3 out of 15 assignments used, quality = 0.99: QG2 ILE 100 + HE21 GLN 101 OK 92 100 93 100 3.9-5.8 1609/1201=73...(14) HB3 LEU 96 + HE21 GLN 101 OK 78 78 100 100 2.4-5.0 1.8/1198=95, 1208/1.7=85...(27) QQG VAL 104 + HE21 GLN 101 OK 64 68 95 99 1.9-5.6 3517/4.5=63, 3596/3.5=54...(9) QD1 ILE 100 - HE21 GLN 101 far 11 87 13 - 5.5-6.9 QG1 VAL 88 - HE21 GLN 401 far 2 98 3 - 3.4-18.4 QD1 LEU 122 - HE21 GLN 101 far 2 60 3 - 5.7-10.0 QD1 ILE 100 - HE21 GLN 401 far 0 87 0 - 6.2-13.6 QD2 LEU 118 - HE21 GLN 401 far 0 89 0 - 6.3-21.0 QG2 ILE 100 - HE21 GLN 401 far 0 100 0 - 7.1-14.6 QD2 LEU 118 - HE21 GLN 101 far 0 89 0 - 7.3-12.3 QQG VAL 104 - HE21 GLN 401 far 0 68 0 - 7.4-16.3 QD1 LEU 122 - HE21 GLN 401 far 0 60 0 - 7.8-19.2 QG1 VAL 88 - HE21 GLN 101 far 0 98 0 - 8.2-12.0 QD2 LEU 86 - HE21 GLN 401 far 0 99 0 - 8.4-26.3 HB3 LEU 96 - HE21 GLN 401 far 0 78 0 - 8.7-17.0 Violated in 0 structures by 0.00 A. Peak 1201 from n15no.peaks (0.54, 7.62, 112.44 ppm; 4.86 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 96 + HE21 GLN 101 OK 100 100 100 100 1.6-4.7 3.1/1198=73, 3503/3.5=70...(30) QD1 LEU 96 - HE21 GLN 401 far 0 100 0 - 7.7-15.7 Violated in 0 structures by 0.00 A. Peak 1202 from n15no.peaks (-0.09, 7.62, 112.44 ppm; 5.25 A): 1 out of 2 assignments used, quality = 0.92: QD2 LEU 96 + HE21 GLN 101 OK 92 92 100 100 2.9-5.7 2.1/1201=85, 3.1/1198=81...(31) QD2 LEU 96 - HE21 GLN 401 far 0 92 0 - 6.5-13.2 Violated in 4 structures by 0.07 A. Peak 1203 from n15no.peaks (2.38, 6.71, 112.45 ppm; 4.19 A increased from 3.53 A): 1 out of 9 assignments used, quality = 1.00: HG2 GLN 101 + HE22 GLN 101 OK 100 100 100 100 2.3-4.1 3.5=100 QG GLN 105 - HE22 GLN 101 far 6 76 8 - 4.5-8.1 HB2 PRO 98 - HE22 GLN 101 far 2 78 3 - 4.6-8.3 HB2 PRO 58 - HE22 GLN 401 far 0 90 0 - 5.4-19.6 HG2 GLU 114 - HE22 GLN 401 far 0 95 0 - 5.5-28.4 HB2 PRO 58 - HE22 GLN 101 far 0 90 0 - 5.9-12.6 HG2 GLU 85 - HE22 GLN 401 far 0 95 0 - 6.7-30.0 HG3 GLU 60 - HE22 GLN 101 far 0 76 0 - 8.0-17.9 HG2 GLU 60 - HE22 GLN 101 far 0 60 0 - 8.7-18.8 Violated in 0 structures by 0.00 A. Peak 1204 from n15no.peaks (2.04, 6.71, 112.45 ppm; 3.95 A increased from 3.72 A): 2 out of 6 assignments used, quality = 0.99: HG3 GLN 101 + HE22 GLN 101 OK 98 98 100 100 2.6-3.8 3.5=100 HB2 GLN 101 + HE22 GLN 101 OK 47 95 50 99 3.3-4.9 4.5=67, ~1197=48...(14) HB2 GLU 113 - HE22 GLN 401 far 11 65 18 - 3.9-25.1 HB3 PRO 97 - HE22 GLN 101 far 0 98 0 - 5.4-8.6 QB GLU 99 - HE22 GLN 101 far 0 100 0 - 7.7-9.9 QB GLU 54 - HE22 GLN 101 far 0 68 0 - 7.9-13.7 Violated in 0 structures by 0.00 A. Peak 1205 from n15no.peaks (1.93, 6.71, 112.45 ppm; 4.61 A increased from 4.34 A): 2 out of 14 assignments used, quality = 0.93: HB3 GLN 101 + HE22 GLN 101 OK 90 90 100 100 2.0-4.6 4.5=100 HB2 LEU 93 + HE22 GLN 101 OK 23 100 25 93 2.8-8.3 ~1199=54, 3258/1209=34...(10) HB3 PRO 112 - HE22 GLN 401 far 9 68 13 - 4.0-21.4 HB3 GLU 113 - HE22 GLN 401 lone 0 90 25 1 3.0-24.5 HB3 GLU 81 - HE22 GLN 401 far 0 100 0 - 5.6-31.6 HG LEU 118 - HE22 GLN 401 far 0 100 0 - 5.7-24.3 HB2 LEU 65 - HE22 GLN 401 far 0 96 0 - 6.7-23.9 HB3 PRO 112 - HE22 GLN 101 far 0 68 0 - 7.4-14.9 HB3 ARG 103 - HE22 GLN 101 far 0 87 0 - 7.8-12.7 HG LEU 118 - HE22 GLN 101 far 0 100 0 - 7.8-13.8 HG LEU 122 - HE22 GLN 401 far 0 100 0 - 8.3-25.4 HB2 LEU 93 - HE22 GLN 401 far 0 100 0 - 8.4-24.2 HG LEU 122 - HE22 GLN 101 far 0 100 0 - 8.6-15.5 HB3 GLU 125 - HE22 GLN 101 far 0 100 0 - 9.7-18.8 Violated in 0 structures by 0.00 A. Peak 1206 from n15no.peaks (1.56, 6.71, 112.45 ppm; 5.22 A increased from 4.64 A): 1 out of 9 assignments used, quality = 0.81: HB2 LEU 96 + HE22 GLN 101 OK 81 81 100 100 2.8-5.3 1198/1.7=94, 1.8/1208=87...(30) QG ARG 66 - HE22 GLN 401 far 0 68 0 - 5.9-21.3 HG12 ILE 100 - HE22 GLN 101 far 0 96 0 - 6.2-10.2 HG12 ILE 100 - HE22 GLN 401 far 0 96 0 - 6.8-19.3 HB3 LEU 122 - HE22 GLN 101 far 0 100 0 - 8.7-14.0 QB ALA 63 - HE22 GLN 401 far 0 90 0 - 9.0-18.5 HB3 LEU 122 - HE22 GLN 401 far 0 100 0 - 9.0-23.2 HB2 LEU 96 - HE22 GLN 401 far 0 81 0 - 9.2-19.5 Violated in 2 structures by 0.01 A. Peak 1207 from n15no.peaks (1.40, 6.71, 112.45 ppm; 5.45 A): 0 out of 5 assignments used, quality = 0.00: HG LEU 62 - HE22 GLN 401 far 15 99 15 - 5.6-20.0 QB ALA 115 - HE22 GLN 401 far 12 100 13 - 3.9-19.3 QB ALA 115 - HE22 GLN 101 far 5 100 5 - 5.1-9.9 HG LEU 62 - HE22 GLN 101 far 0 99 0 - 7.7-13.8 Violated in 10 structures by 1.14 A. Peak 1208 from n15no.peaks (0.90, 6.71, 112.45 ppm; 4.92 A): 1 out of 14 assignments used, quality = 0.50: HB3 LEU 96 + HE22 GLN 101 OK 50 90 55 100 3.3-6.6 1.8/1206=73, ~1198=70...(29) QG2 ILE 100 - HE22 GLN 101 far 12 100 13 - 4.0-7.1 QG1 VAL 88 - HE22 GLN 401 far 7 100 8 - 3.0-18.9 QD1 ILE 100 - HE22 GLN 401 far 2 73 3 - 5.3-14.5 QD1 LEU 118 - HE22 GLN 101 far 2 63 3 - 5.5-11.0 QD1 ILE 100 - HE22 GLN 101 far 0 73 0 - 5.6-8.0 QD2 LEU 118 - HE22 GLN 401 far 0 97 0 - 5.8-22.2 QG2 ILE 100 - HE22 GLN 401 far 0 100 0 - 6.0-15.7 QD1 LEU 118 - HE22 GLN 401 far 0 63 0 - 6.5-20.6 QD2 LEU 86 - HE22 GLN 401 far 0 93 0 - 7.0-26.7 HB3 LEU 96 - HE22 GLN 401 far 0 90 0 - 7.9-17.9 QD2 LEU 118 - HE22 GLN 101 far 0 97 0 - 8.0-13.2 QG1 VAL 88 - HE22 GLN 101 far 0 100 0 - 8.8-11.8 Violated in 17 structures by 0.95 A. Peak 1209 from n15no.peaks (0.55, 6.71, 112.45 ppm; 5.50 A increased from 5.28 A): 1 out of 3 assignments used, quality = 0.99: QD1 LEU 96 + HE22 GLN 101 OK 99 99 100 100 2.7-5.8 1201/1.7=92, 3503/3.5=85...(29) QD1 LEU 96 - HE22 GLN 401 far 0 99 0 - 7.1-16.3 Violated in 2 structures by 0.02 A. Peak 1210 from n15no.peaks (1.46, 8.08, 118.45 ppm; 2.90 A): 1 out of 4 assignments used, quality = 0.96: QB ALA 102 + H ALA 102 OK 96 97 100 99 2.0-2.2 2.9=97, 1794/230=36...(5) HB3 LEU 118 - H ALA 102 far 0 97 0 - 7.6-11.2 HB3 LEU 118 - H ALA 402 far 0 97 0 - 8.8-25.9 QB ALA 55 - H ALA 402 far 0 76 0 - 9.2-20.4 Violated in 0 structures by 0.00 A. Peak 1211 from n15no.peaks (0.88, 8.08, 118.45 ppm; 4.28 A increased from 4.03 A): 1 out of 11 assignments used, quality = 0.92: QQG VAL 104 + H ALA 102 OK 92 96 98 99 3.8-4.8 3517/1213=56...(12) QG2 ILE 100 - H ALA 102 far 7 90 8 - 4.6-5.3 QD1 LEU 122 - H ALA 102 far 5 92 5 - 4.6-7.5 QD2 LEU 122 - H ALA 102 far 2 90 3 - 4.6-7.6 QD1 ILE 100 - H ALA 102 far 0 100 0 - 5.7-6.9 QG1 VAL 88 - H ALA 402 far 0 76 0 - 7.3-20.4 QD1 ILE 100 - H ALA 402 far 0 100 0 - 8.4-15.9 QQG VAL 104 - H ALA 402 far 0 96 0 - 8.6-18.9 QD2 LEU 86 - H ALA 402 far 0 99 0 - 8.7-27.9 QG2 ILE 100 - H ALA 402 far 0 90 0 - 9.5-17.7 QD1 LEU 122 - H ALA 402 far 0 92 0 - 9.9-21.0 Violated in 2 structures by 0.03 A. Peak 1212 from n15no.peaks (0.55, 8.08, 118.45 ppm; 5.49 A increased from 5.17 A): 1 out of 2 assignments used, quality = 0.93: QD1 LEU 96 + H ALA 102 OK 93 93 100 100 4.4-5.6 3331/3.6=83...(8) QD1 LEU 96 - H ALA 402 far 0 93 0 - 10.0-18.2 Violated in 5 structures by 0.06 A. Peak 1213 from n15no.peaks (2.06, 8.08, 118.45 ppm; 3.23 A): 1 out of 8 assignments used, quality = 0.96: HB2 GLN 101 + H ALA 102 OK 96 100 100 96 2.0-3.2 1.8/1214=64, 3533=49...(8) HG3 GLN 101 - H ALA 102 far 0 100 0 - 3.9-4.6 QB GLU 99 - H ALA 102 far 0 97 0 - 5.2-5.9 HB2 GLU 125 - H ALA 102 far 0 100 0 - 6.0-15.7 HB3 PRO 97 - H ALA 102 far 0 78 0 - 6.1-8.1 QG PRO 126 - H ALA 102 far 0 97 0 - 8.0-17.9 HB3 PRO 58 - H ALA 102 far 0 87 0 - 8.8-12.7 HB3 PRO 58 - H ALA 402 far 0 87 0 - 8.9-20.7 Violated in 3 structures by 0.05 A. Peak 1214 from n15no.peaks (1.94, 8.08, 118.45 ppm; 3.43 A): 1 out of 10 assignments used, quality = 0.95: HB3 GLN 101 + H ALA 102 OK 95 97 100 98 2.2-3.5 1.8/1213=77, 3530=53...(8) HB3 GLU 113 - H ALA 402 far 2 78 3 - 3.7-27.5 HB VAL 104 - H ALA 102 far 0 71 0 - 4.6-7.4 HB3 ARG 103 - H ALA 102 far 0 73 0 - 4.7-6.6 HB3 GLU 81 - H ALA 402 far 0 100 0 - 5.2-33.8 HB3 GLU 125 - H ALA 102 far 0 100 0 - 5.8-14.9 HG LEU 122 - H ALA 102 far 0 99 0 - 5.8-10.3 HB2 LEU 93 - H ALA 102 far 0 97 0 - 7.1-10.6 HG LEU 118 - H ALA 402 far 0 99 0 - 7.8-25.6 HG LEU 118 - H ALA 102 far 0 99 0 - 8.8-11.9 Violated in 3 structures by 0.01 A. Peak 1215 from n15no.peaks (2.39, 8.58, 118.94 ppm; 3.76 A increased from 3.35 A): 1 out of 6 assignments used, quality = 0.98: QG GLN 105 + H GLN 105 OK 98 98 100 100 1.8-3.8 3605=97, 2.1/1216=89...(10) HG2 GLU 81 - H GLN 405 far 0 68 0 - 5.2-33.9 HG2 GLN 101 - H GLN 105 far 0 89 0 - 5.3-6.8 HB2 PRO 98 - H GLN 105 far 0 99 0 - 8.1-10.3 HB2 PRO 58 - H GLN 105 far 0 100 0 - 8.4-11.7 HG2 GLU 114 - H GLN 405 far 0 100 0 - 9.2-28.7 Violated in 1 structures by 0.00 A. Peak 1216 from n15no.peaks (2.10, 8.58, 118.94 ppm; 2.86 A): 1 out of 11 assignments used, quality = 0.95: QB GLN 105 + H GLN 105 OK 95 100 100 95 2.0-2.3 3.2=70, 2.1/3605=41...(7) HG2 PRO 109 - H GLN 105 far 0 99 0 - 3.8-8.4 HB2 LEU 118 - H GLN 105 far 0 76 0 - 5.2-8.4 QB GLU 114 - H GLN 405 far 0 90 0 - 7.4-24.9 QB GLU 85 - H GLN 405 far 0 71 0 - 7.7-24.7 QB GLU 114 - H GLN 105 far 0 90 0 - 7.7-10.5 QB GLN 59 - H GLN 405 far 0 96 0 - 8.3-23.0 HB3 PRO 58 - H GLN 105 far 0 76 0 - 9.1-11.7 QG PRO 126 - H GLN 105 far 0 57 0 - 9.5-17.9 HB2 PRO 112 - H GLN 105 far 0 100 0 - 9.5-15.1 HB2 PRO 112 - H GLN 405 far 0 100 0 - 9.7-21.6 Violated in 0 structures by 0.00 A. Peak 1217 from n15no.peaks (2.00, 8.58, 118.94 ppm; 3.26 A): 0 out of 7 assignments used, quality = 0.00: HG LEU 93 - H GLN 105 far 0 99 0 - 3.9-7.6 HB2 ARG 103 - H GLN 105 far 0 99 0 - 4.4-5.7 HB2 GLU 113 - H GLN 405 far 0 93 0 - 5.3-26.6 HB2 GLU 81 - H GLN 405 far 0 97 0 - 6.0-31.9 HB2 PRO 109 - H GLN 105 far 0 96 0 - 6.1-8.7 HB3 PRO 98 - H GLN 105 far 0 93 0 - 8.2-10.4 QB GLN 82 - H GLN 405 far 0 100 0 - 8.4-29.5 Violated in 20 structures by 1.29 A. Peak 1218 from n15no.peaks (1.44, 8.58, 118.94 ppm; 5.02 A increased from 4.46 A): 1 out of 1 assignment used, quality = 0.96: QB ALA 102 + H GLN 105 OK 96 97 100 100 4.5-4.9 2.1/513=93, 1794/495=76...(6) Violated in 0 structures by 0.00 A. Peak 1219 from n15no.peaks (0.88, 8.58, 118.94 ppm; 3.28 A): 1 out of 5 assignments used, quality = 0.99: QQG VAL 104 + H GLN 105 OK 99 100 100 99 1.8-2.6 3.5=79, 3.2/637=50...(13) QD1 LEU 122 - H GLN 105 far 0 99 0 - 3.9-7.0 QG2 ILE 100 - H GLN 105 far 0 76 0 - 5.0-5.9 QD2 LEU 122 - H GLN 105 far 0 98 0 - 5.0-8.3 QD1 ILE 100 - H GLN 105 far 0 100 0 - 7.7-8.5 Violated in 0 structures by 0.00 A. Peak 1220 from n15no.peaks (0.55, 8.58, 118.94 ppm; 5.50 A increased from 4.70 A): 1 out of 1 assignment used, quality = 0.99: QD1 LEU 96 + H GLN 105 OK 99 99 100 100 4.6-5.6 3359=97, 3591/1219=97...(9) Violated in 1 structures by 0.01 A. Peak 1221 from n15no.peaks (2.38, 7.26, 110.68 ppm; 3.29 A): 2 out of 6 assignments used, quality = 0.93: QG GLN 105 + HE21 GLN 105 OK 90 90 100 100 2.1-2.7 2.3=100 HG2 GLN 101 + HE21 GLN 105 OK 23 97 40 58 2.4-5.2 1228/1.7=24, ~1229=14...(6) HG2 GLU 114 - HE21 GLN 405 far 0 99 0 - 5.8-29.1 HB2 PRO 98 - HE21 GLN 105 far 0 92 0 - 6.8-9.1 HG2 GLU 85 - HE21 GLN 405 far 0 99 0 - 7.6-29.3 HB2 PRO 58 - HE21 GLN 105 far 0 98 0 - 8.1-11.6 Violated in 0 structures by 0.00 A. Peak 1222 from n15no.peaks (2.08, 7.26, 110.68 ppm; 4.03 A): 2 out of 14 assignments used, quality = 0.98: QB GLN 105 + HE21 GLN 105 OK 97 97 100 100 1.9-3.9 4.0=100 HB2 GLN 101 + HE21 GLN 105 OK 39 63 98 64 1.8-4.2 1229/1.7=20, ~1228=17...(6) HG2 PRO 109 - HE21 GLN 105 far 0 81 0 - 5.4-8.7 QB GLU 114 - HE21 GLN 405 far 0 60 0 - 5.6-25.2 HB2 PRO 112 - HE21 GLN 405 far 0 95 0 - 7.6-21.6 QB GLN 59 - HE21 GLN 405 far 0 71 0 - 7.6-22.6 QB GLU 114 - HE21 GLN 105 far 0 60 0 - 8.6-11.8 HB2 PRO 112 - HE21 GLN 105 far 0 95 0 - 8.7-14.2 HB3 PRO 58 - HE21 GLN 105 far 0 97 0 - 8.7-12.0 HG3 PRO 98 - HE21 GLN 105 far 0 89 0 - 8.9-10.7 HB2 GLU 125 - HE21 GLN 105 far 0 68 0 - 9.5-17.8 HG3 PRO 97 - HE21 GLN 105 far 0 92 0 - 9.5-11.2 QB PRO 75 - HE21 GLN 405 far 0 100 0 - 9.7-30.1 HB3 PRO 58 - HE21 GLN 405 far 0 97 0 - 9.7-20.6 Violated in 0 structures by 0.00 A. Peak 1223 from n15no.peaks (1.43, 7.26, 110.68 ppm; 5.10 A): 1 out of 3 assignments used, quality = 0.87: QB ALA 102 + HE21 GLN 105 OK 87 87 100 100 3.9-5.2 2.1/496=84, ~4095=69...(7) QB ALA 115 - HE21 GLN 105 lone 0 76 28 1 4.0-7.1 QB ALA 115 - HE21 GLN 405 far 0 76 0 - 8.0-19.4 Violated in 1 structures by 0.01 A. Peak 1224 from n15no.peaks (0.92, 7.26, 110.68 ppm; 4.65 A increased from 4.38 A): 1 out of 9 assignments used, quality = 0.88: QD1 LEU 93 + HE21 GLN 105 OK 88 89 100 100 3.3-4.7 1230/1.7=78, 2.1/1342=73...(9) HB3 LEU 96 - HE21 GLN 105 far 2 100 3 - 4.8-8.8 QD1 LEU 118 - HE21 GLN 105 far 2 93 3 - 5.2-7.8 QG2 ILE 100 - HE21 GLN 105 far 2 87 3 - 5.1-6.5 QD2 LEU 118 - HE21 GLN 405 far 0 100 0 - 6.2-23.0 QD2 LEU 118 - HE21 GLN 105 far 0 100 0 - 7.8-10.2 QD1 LEU 118 - HE21 GLN 405 far 0 93 0 - 8.1-21.1 QD2 LEU 86 - HE21 GLN 405 far 0 63 0 - 8.3-25.4 QG1 VAL 88 - HE21 GLN 405 far 0 97 0 - 8.4-18.6 Violated in 4 structures by 0.01 A. Peak 1226 from n15no.peaks (2.09, 8.07, 106.66 ppm; 4.50 A): 1 out of 6 assignments used, quality = 1.00: QB GLN 105 + H GLY 106 OK 100 100 100 100 2.2-3.0 4.0=100 HG2 PRO 109 - H GLY 106 far 2 93 3 - 4.7-8.9 HB2 LEU 118 - H GLY 106 far 0 60 0 - 6.0-8.6 QB GLU 114 - H GLY 406 far 0 78 0 - 8.1-26.1 QG PRO 126 - H GLY 106 far 0 73 0 - 8.4-18.6 QB GLU 114 - H GLY 106 far 0 78 0 - 8.5-10.6 Violated in 0 structures by 0.00 A. Peak 1227 from n15no.peaks (2.38, 8.07, 106.66 ppm; 5.32 A): 1 out of 3 assignments used, quality = 0.76: QG GLN 105 + H GLY 106 OK 76 76 100 100 2.0-4.7 4.7=100 HG2 GLN 101 - H GLY 106 far 0 100 0 - 7.6-9.5 HB2 PRO 98 - H GLY 106 far 0 78 0 - 9.3-12.2 Violated in 0 structures by 0.00 A. Peak 1228 from n15no.peaks (2.38, 6.70, 110.68 ppm; 3.72 A): 2 out of 8 assignments used, quality = 0.97: QG GLN 105 + HE22 GLN 105 OK 90 90 100 100 2.2-3.5 2.3=100 HG2 GLN 101 + HE22 GLN 105 OK 64 97 88 75 2.4-4.6 4106=26, 1.8/1229=25...(7) HG2 GLU 114 - HE22 GLN 405 far 0 99 0 - 5.0-27.6 HB2 PRO 98 - HE22 GLN 105 far 0 92 0 - 7.3-10.0 HB2 PRO 58 - HE22 GLN 105 far 0 98 0 - 7.8-11.5 HG2 GLU 85 - HE22 GLN 405 far 0 99 0 - 8.3-29.5 HG2 GLU 114 - HE22 GLN 105 far 0 99 0 - 9.3-14.3 HB2 PRO 58 - HE22 GLN 405 far 0 98 0 - 9.8-20.8 Violated in 0 structures by 0.00 A. Peak 1229 from n15no.peaks (2.06, 6.70, 110.68 ppm; 4.57 A increased from 4.30 A): 2 out of 7 assignments used, quality = 0.82: HB2 GLN 101 + HE22 GLN 105 OK 58 99 95 62 1.9-4.6 3.0/1228=33, 3.0/4100=23...(4) HG3 GLN 101 + HE22 GLN 105 OK 56 97 83 71 2.1-5.7 1.8/1228=39, 4100=33...(4) HB3 PRO 58 - HE22 GLN 105 far 0 97 0 - 8.0-11.9 QB GLU 99 - HE22 GLN 105 far 0 87 0 - 8.7-10.4 HB3 PRO 58 - HE22 GLN 405 far 0 97 0 - 8.8-19.4 QB PRO 75 - HE22 GLN 405 far 0 71 0 - 9.2-28.6 HB3 PRO 97 - HE22 GLN 105 far 0 60 0 - 9.5-11.3 Violated in 0 structures by 0.00 A. Peak 1230 from n15no.peaks (0.92, 6.70, 110.68 ppm; 4.70 A): 1 out of 10 assignments used, quality = 0.88: QD1 LEU 93 + HE22 GLN 105 OK 88 89 100 100 1.8-3.7 1224/1.7=80, 2.1/1231=68...(9) QG2 ILE 100 - HE22 GLN 105 far 15 87 18 - 4.8-6.4 QD1 LEU 118 - HE22 GLN 105 far 14 93 15 - 4.7-7.0 HB3 LEU 96 - HE22 GLN 105 far 7 100 8 - 4.5-8.1 QD2 LEU 118 - HE22 GLN 405 far 0 100 0 - 6.7-21.9 QD2 LEU 118 - HE22 GLN 105 far 0 100 0 - 7.0-9.6 QG1 VAL 88 - HE22 GLN 405 far 0 97 0 - 7.9-18.2 QD1 LEU 118 - HE22 GLN 405 far 0 93 0 - 8.2-20.3 QD2 LEU 86 - HE22 GLN 405 far 0 63 0 - 8.8-25.7 QG1 VAL 88 - HE22 GLN 105 far 0 97 0 - 8.9-11.4 Violated in 0 structures by 0.00 A. Peak 1231 from n15no.peaks (0.80, 6.70, 110.68 ppm; 5.03 A): 1 out of 4 assignments used, quality = 1.00: QD2 LEU 93 + HE22 GLN 105 OK 100 100 100 100 1.8-3.9 2.1/1230=83, 1342/1.7=78...(11) QD1 LEU 89 - HE22 GLN 105 far 0 93 0 - 6.5-11.7 QD1 LEU 89 - HE22 GLN 405 far 0 93 0 - 7.7-22.6 QD2 LEU 93 - HE22 GLN 405 far 0 100 0 - 9.7-19.8 Violated in 0 structures by 0.00 A. Peak 1232 from n15no.peaks (2.43, 7.46, 118.05 ppm; 3.99 A increased from 3.55 A): 1 out of 3 assignments used, quality = 0.99: QG GLN 107 + H GLN 107 OK 99 99 100 100 1.7-4.0 2.1/1233=88, 4.4=76...(12) HG2 GLU 81 - H GLN 407 far 0 92 0 - 8.1-33.6 QG GLN 82 - H GLN 407 far 0 95 0 - 9.6-30.1 Violated in 1 structures by 0.00 A. Peak 1233 from n15no.peaks (2.32, 7.46, 118.05 ppm; 3.20 A): 1 out of 2 assignments used, quality = 0.72: QB GLN 107 + H GLN 107 OK 72 73 100 98 2.0-2.8 3.3=93, 2.1/1232=45...(6) QG GLU 125 - H GLN 107 far 0 85 0 - 6.9-15.7 Violated in 0 structures by 0.00 A. Peak 1234 from n15no.peaks (1.98, 7.46, 118.05 ppm; 3.28 A): 0 out of 5 assignments used, quality = 0.00: HB VAL 104 - H GLN 107 far 0 97 0 - 4.2-5.8 HB2 PRO 109 - H GLN 107 far 0 92 0 - 5.3-6.8 HB2 ARG 103 - H GLN 107 far 0 83 0 - 5.5-7.6 HG LEU 93 - H GLN 107 far 0 81 0 - 5.9-8.7 HB3 GLN 101 - H GLN 107 far 0 71 0 - 8.1-10.1 Violated in 20 structures by 1.29 A. Peak 1235 from n15no.peaks (0.90, 7.46, 118.05 ppm; 4.45 A increased from 3.96 A): 2 out of 5 assignments used, quality = 0.80: QQG VAL 104 + H GLN 107 OK 65 68 100 96 3.4-4.3 2.3/528=77, 3.5/509=48...(8) QD2 LEU 118 + H GLN 107 OK 42 89 48 99 3.9-5.9 3933/3.3=66...(12) QD1 LEU 122 - H GLN 107 poor 20 60 33 - 3.8-8.2 QG2 ILE 100 - H GLN 107 far 0 100 0 - 6.8-8.4 QD1 ILE 100 - H GLN 107 far 0 87 0 - 9.1-10.9 Violated in 0 structures by 0.00 A. Peak 1236 from n15no.peaks (2.43, 7.49, 112.33 ppm; 3.83 A): 1 out of 1 assignment used, quality = 0.99: QG GLN 107 + HE21 GLN 107 OK 99 99 100 100 2.1-3.5 2.3=100 Violated in 0 structures by 0.00 A. Peak 1237 from n15no.peaks (2.33, 7.49, 112.33 ppm; 3.67 A): 0 out of 3 assignments used, quality = 0.00: QG GLU 125 - HE21 GLN 107 far 0 68 0 - 5.0-13.5 QG GLU 99 - HE21 GLN 107 far 0 99 0 - 8.1-10.9 HB2 PRO 126 - HE21 GLN 107 far 0 87 0 - 9.1-21.1 Violated in 20 structures by 4.52 A. Peak 1238 from n15no.peaks (1.98, 7.49, 112.33 ppm; 5.27 A increased from 4.21 A): 2 out of 7 assignments used, quality = 0.85: HB2 ARG 103 + HE21 GLN 107 OK 70 83 98 87 3.2-5.7 3.0/507=76, 1243/1.7=32...(4) HB VAL 104 + HE21 GLN 107 OK 49 97 50 100 3.5-6.8 3.0/489=83, 1.9/1240=83...(8) HB2 PRO 109 - HE21 GLN 107 far 2 92 3 - 5.5-8.7 HG LEU 93 - HE21 GLN 107 far 0 81 0 - 7.4-11.1 HB3 GLN 101 - HE21 GLN 107 far 0 71 0 - 8.4-10.9 QB ARG 123 - HE21 GLN 107 far 0 100 0 - 8.8-11.3 HB3 PRO 126 - HE21 GLN 107 far 0 99 0 - 9.4-19.8 Violated in 0 structures by 0.00 A. Peak 1239 from n15no.peaks (1.46, 7.49, 112.33 ppm; 5.23 A increased from 4.93 A): 1 out of 3 assignments used, quality = 0.97: HB3 LEU 118 + HE21 GLN 107 OK 97 97 100 100 3.0-5.3 3586/489=59, ~3936=58...(10) QB ALA 102 - HE21 GLN 107 far 0 97 0 - 5.9-7.8 QB ALA 55 - HE21 GLN 407 far 0 76 0 - 9.2-24.3 Violated in 1 structures by 0.01 A. Peak 1240 from n15no.peaks (0.90, 7.49, 112.33 ppm; 3.77 A): 1 out of 6 assignments used, quality = 0.26: QQG VAL 104 + HE21 GLN 107 OK 26 68 40 97 3.3-5.3 2.3/489=54, ~488=37...(13) QD2 LEU 118 - HE21 GLN 107 far 9 89 10 - 3.4-5.9 QD1 LEU 122 - HE21 GLN 107 lone 5 60 55 16 1.9-6.5 3559/507=8, 3543/1238=5 QG2 ILE 100 - HE21 GLN 107 far 0 100 0 - 5.3-7.5 QD1 ILE 100 - HE21 GLN 107 far 0 87 0 - 7.7-9.9 HB3 LEU 96 - HE21 GLN 107 far 0 78 0 - 8.6-12.2 Violated in 18 structures by 0.74 A. Peak 1241 from n15no.peaks (2.33, 6.90, 112.33 ppm; 4.08 A): 0 out of 3 assignments used, quality = 0.00: QG GLU 125 - HE22 GLN 107 far 0 68 0 - 6.5-13.5 QG GLU 99 - HE22 GLN 107 far 0 99 0 - 8.4-11.0 HB2 PRO 126 - HE22 GLN 107 far 0 87 0 - 9.5-20.7 Violated in 20 structures by 4.35 A. Peak 1242 from n15no.peaks (2.45, 6.90, 112.33 ppm; 3.78 A): 1 out of 1 assignment used, quality = 0.92: QG GLN 107 + HE22 GLN 107 OK 92 92 100 100 2.1-3.3 2.3=100 Violated in 0 structures by 0.00 A. Peak 1243 from n15no.peaks (1.98, 6.90, 112.33 ppm; 5.12 A increased from 4.55 A): 2 out of 8 assignments used, quality = 0.97: HB VAL 104 + HE22 GLN 107 OK 92 97 95 100 3.6-5.4 3.0/488=79, ~1240=67...(10) HB2 ARG 103 + HE22 GLN 107 OK 55 83 88 76 3.3-6.7 ~507=54, 1238/1.7=46 HB2 PRO 109 - HE22 GLN 107 far 9 92 10 - 5.5-7.6 HG LEU 93 - HE22 GLN 107 far 0 81 0 - 6.7-10.2 HB3 GLN 101 - HE22 GLN 107 far 0 71 0 - 8.2-9.8 QB ARG 123 - HE22 GLN 107 far 0 100 0 - 9.2-11.1 HB3 PRO 98 - HE22 GLN 407 far 0 95 0 - 9.5-29.0 HB3 PRO 126 - HE22 GLN 107 far 0 99 0 - 9.6-19.6 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 5 assignments used, quality = 0.82: QD1 LEU 118 + HE22 GLN 107 OK 61 63 100 97 1.9-4.0 2.1/3914=46, 3936/2.3=44...(11) QD2 LEU 118 + HE22 GLN 107 OK 53 97 55 99 3.8-5.1 3934/2.3=68, 3933/3.9=48...(11) QG2 ILE 100 - HE22 GLN 107 far 0 100 0 - 5.2-6.6 QD1 ILE 100 - HE22 GLN 107 far 0 73 0 - 7.2-9.2 HB3 LEU 96 - HE22 GLN 107 far 0 90 0 - 9.1-10.7 Violated in 2 structures by 0.01 A. Peak 1245 from n15no.peaks (2.42, 8.02, 116.42 ppm; 4.85 A): 1 out of 4 assignments used, quality = 0.95: QG GLN 107 + H ARG 108 OK 95 95 100 100 3.4-4.9 4.4=100 QG GLN 105 - H ARG 108 far 12 71 18 - 4.9-6.4 HG2 GLU 81 - H ARG 408 far 0 99 0 - 8.2-33.0 QG GLN 82 - H ARG 408 far 0 83 0 - 9.7-29.9 Violated in 1 structures by 0.00 A. Peak 1246 from n15no.peaks (2.33, 8.02, 116.42 ppm; 4.34 A): 0 out of 1 assignment used, quality = 0.00: QG GLU 125 - H ARG 108 far 0 68 0 - 9.2-17.7 Violated in 20 structures by 9.22 A. Peak 1247 from n15no.peaks (2.12, 8.02, 116.42 ppm; 5.19 A increased from 4.89 A): 1 out of 7 assignments used, quality = 0.80: HG2 PRO 109 + H ARG 108 OK 80 83 100 97 4.1-5.0 2.3/501=96, 1.8/1249=20...(4) HB2 LEU 118 - H ARG 108 far 7 100 8 - 5.4-7.7 QB GLU 114 - H ARG 108 far 0 96 0 - 6.3-7.7 QG GLU 90 - H ARG 108 far 0 93 0 - 6.4-12.4 HG3 PRO 98 - H ARG 408 far 0 73 0 - 9.1-32.0 QB GLU 114 - H ARG 408 far 0 96 0 - 9.8-25.0 QB GLU 85 - H ARG 108 far 0 100 0 - 9.8-15.3 Violated in 0 structures by 0.00 A. Peak 1248 from n15no.peaks (1.92, 8.02, 116.42 ppm; 4.04 A): 0 out of 6 assignments used, quality = 0.00: HB2 LEU 93 - H ARG 108 far 0 97 0 - 5.3-10.1 HG LEU 118 - H ARG 108 far 0 93 0 - 5.9-7.8 HB3 GLU 113 - H ARG 408 far 0 100 0 - 7.3-27.1 HB3 ARG 103 - H ARG 108 far 0 100 0 - 7.6-9.4 HG LEU 122 - H ARG 108 far 0 93 0 - 8.3-12.8 HB3 GLU 81 - H ARG 408 far 0 85 0 - 8.8-30.8 Violated in 20 structures by 2.10 A. Peak 1249 from n15no.peaks (1.78, 8.02, 116.42 ppm; 4.07 A): 2 out of 2 assignments used, quality = 0.96: HB2 ARG 108 + H ARG 108 OK 95 95 100 100 2.7-4.0 4.0=100 HG3 PRO 109 + H ARG 108 OK 25 63 45 87 4.2-5.3 2.3/501=72, 1.8/1247=47...(5) Violated in 0 structures by 0.00 A. Peak 1250 from n15no.peaks (1.58, 8.02, 116.42 ppm; 3.79 A): 0 out of 1 assignment used, quality = 0.00: HB3 LEU 122 - H ARG 108 far 0 90 0 - 9.4-13.2 Violated in 20 structures by 6.86 A. Peak 1251 from n15no.peaks (0.91, 8.02, 116.42 ppm; 4.84 A): 3 out of 4 assignments used, quality = 0.91: QD1 LEU 118 + H ARG 108 OK 78 81 100 96 3.0-4.7 3935/4.0=60, 3940/501=58...(7) QD2 LEU 118 + H ARG 108 OK 46 100 48 97 3.7-6.1 3933/4.0=72, 3934/4.4=64...(7) QD1 LEU 93 + H ARG 108 OK 24 73 55 60 2.8-6.3 3275/4.8=33, 3279/500=29...(4) QG2 ILE 100 - H ARG 108 far 0 97 0 - 7.7-9.4 Violated in 0 structures by 0.00 A. Peak 1252 from n15no.peaks (2.38, 8.92, 107.40 ppm; 5.35 A increased from 5.04 A): 1 out of 7 assignments used, quality = 0.93: HG2 GLU 114 + H GLY 110 OK 93 95 100 99 4.2-5.5 3868/537=74, 3867/3.6=69...(6) QG GLN 105 - H GLY 110 far 2 76 3 - 4.1-9.2 HG2 GLN 101 - H GLY 110 far 0 100 0 - 7.2-13.6 HG2 GLU 85 - H GLY 110 far 0 95 0 - 8.0-12.5 HB2 PRO 98 - H GLY 410 far 0 78 0 - 9.2-31.9 HB2 PRO 58 - H GLY 110 far 0 90 0 - 9.9-13.0 QG GLN 105 - H GLY 410 far 0 76 0 - 10.0-26.1 Violated in 2 structures by 0.01 A. Peak 1253 from n15no.peaks (2.24, 8.92, 107.40 ppm; 4.58 A): 0 out of 9 assignments used, quality = 0.00: HB2 LEU 89 - H GLY 110 far 5 71 8 - 4.2-9.8 HG3 GLU 114 - H GLY 110 far 3 60 5 - 3.9-6.7 HG3 GLU 113 - H GLY 410 far 0 89 0 - 6.0-20.9 HG3 GLU 85 - H GLY 110 far 0 87 0 - 6.4-13.1 HG3 GLU 113 - H GLY 110 far 0 89 0 - 7.9-11.3 HG3 GLU 81 - H GLY 110 far 0 81 0 - 8.4-17.9 HB VAL 119 - H GLY 110 far 0 60 0 - 8.7-12.3 HG3 GLU 114 - H GLY 410 far 0 60 0 - 9.9-23.2 QG GLU 54 - H GLY 410 far 0 76 0 - 9.9-22.3 Violated in 16 structures by 0.76 A. Peak 1254 from n15no.peaks (2.11, 8.92, 107.40 ppm; 4.23 A increased from 3.76 A): 2 out of 11 assignments used, quality = 0.99: HG2 PRO 109 + H GLY 110 OK 97 99 100 97 1.7-3.6 2.3/1255=73, 1.8/1256=62...(10) QB GLU 114 + H GLY 110 OK 76 100 78 98 3.5-5.0 3857/537=61, 3856/3.6=54...(11) QG GLU 90 - H GLY 110 far 3 63 5 - 3.8-8.9 QB GLN 105 - H GLY 110 far 0 89 0 - 5.0-9.0 QB GLU 85 - H GLY 110 far 0 97 0 - 5.5-10.2 HB2 LEU 118 - H GLY 110 far 0 98 0 - 6.9-9.3 HG3 PRO 98 - H GLY 410 far 0 97 0 - 8.4-32.0 HB2 PRO 112 - H GLY 110 far 0 93 0 - 8.6-9.4 HG3 PRO 97 - H GLY 410 far 0 96 0 - 8.7-25.6 QB GLN 59 - H GLY 110 far 0 100 0 - 9.7-14.6 QB GLU 67 - H GLY 410 far 0 97 0 - 9.9-22.7 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 11 assignments used, quality = 0.65: HB3 PRO 109 + H GLY 110 OK 65 65 100 100 1.9-3.1 4.1=99, 2.3/1256=53...(12) HB2 LEU 93 - H GLY 110 poor 20 89 23 - 3.2-8.1 HG LEU 118 - H GLY 110 far 0 81 0 - 5.7-8.0 HB3 GLU 81 - H GLY 110 far 0 68 0 - 5.9-17.4 HB3 GLU 113 - H GLY 410 far 0 100 0 - 7.0-22.7 HB3 PRO 112 - H GLY 110 far 0 100 0 - 7.9-8.9 HB3 GLU 113 - H GLY 110 far 0 100 0 - 8.0-10.6 QB ALA 61 - H GLY 110 far 0 83 0 - 8.4-12.3 HB3 GLU 125 - H GLY 410 far 0 78 0 - 8.8-31.0 HB3 GLU 81 - H GLY 410 far 0 68 0 - 9.3-26.4 HB2 LEU 93 - H GLY 410 far 0 89 0 - 9.4-25.3 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 8 assignments used, quality = 0.80: HG3 PRO 109 + H GLY 110 OK 80 81 100 99 1.7-3.7 2.3/1255=87, 1262/537=67...(11) HB2 ARG 108 - H GLY 110 lone 0 99 23 1 4.1-7.2 QB ARG 48 - H GLY 410 far 0 95 0 - 6.9-27.5 HB2 LEU 62 - H GLY 110 far 0 89 0 - 8.4-14.0 QD LYS 80 - H GLY 410 far 0 63 0 - 9.1-23.6 QB LEU 84 - H GLY 110 far 0 93 0 - 9.3-13.7 HB2 LEU 86 - H GLY 110 far 0 100 0 - 9.4-15.3 HG3 ARG 103 - H GLY 110 far 0 68 0 - 9.8-14.8 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 8 assignments used, quality = 0.94: QD1 LEU 118 + H GLY 110 OK 68 81 90 94 4.1-6.1 3924/3.6=59, 3689/4.1=34...(8) QD1 LEU 93 + H GLY 110 OK 59 73 90 90 1.8-5.3 1265/537=44...(7) QD2 LEU 118 + H GLY 110 OK 51 100 55 92 4.3-6.1 3689/4.1=55, 3685/4.1=43...(8) QG1 VAL 88 - H GLY 110 far 0 100 0 - 7.0-10.1 QG2 ILE 100 - H GLY 110 far 0 97 0 - 7.3-11.0 QD2 LEU 86 - H GLY 110 far 0 81 0 - 8.6-14.1 QD1 LEU 93 - H GLY 410 far 0 73 0 - 8.9-21.0 HB3 LEU 96 - H GLY 110 far 0 98 0 - 8.9-14.2 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 = 0.77: QD1 LEU 89 + H GLY 110 OK 58 99 63 94 2.7-6.6 3194/537=63, 3713/3.0=48...(4) QD2 LEU 93 + H GLY 110 OK 46 97 60 79 2.7-6.8 3266/1256=43...(7) QD2 LEU 93 - H GLY 410 far 0 97 0 - 9.3-20.1 QD1 LEU 89 - H GLY 410 far 0 99 0 - 9.4-20.1 Violated in 3 structures by 0.05 A. Peak 1259 from n15no.peaks (2.39, 7.45, 111.47 ppm; 4.18 A): 1 out of 9 assignments used, quality = 1.00: HG2 GLU 114 + H SER 111 OK 100 100 100 100 2.1-4.4 3868=76, 2.5/3857=70...(7) QG GLN 105 - H SER 111 far 0 98 0 - 5.7-10.5 HG2 GLU 81 - H SER 111 far 0 68 0 - 6.7-15.2 HG2 GLN 101 - H SER 111 far 0 89 0 - 6.8-14.4 HG2 GLU 85 - H SER 111 far 0 100 0 - 7.1-11.3 QG GLN 105 - H SER 411 far 0 98 0 - 8.1-25.5 HB2 PRO 98 - H SER 411 far 0 99 0 - 8.3-31.3 HB2 PRO 58 - H SER 111 far 0 100 0 - 9.0-12.3 HG2 GLN 101 - H SER 411 far 0 89 0 - 9.5-24.8 Violated in 5 structures by 0.05 A. Peak 1260 from n15no.peaks (2.11, 7.45, 111.47 ppm; 3.10 A): 2 out of 16 assignments used, quality = 0.80: QB GLU 114 + H SER 111 OK 69 100 73 95 2.6-4.2 3857=46, 2.5/1259=35...(12) HG2 PRO 109 + H SER 111 OK 35 99 40 89 2.4-4.5 2.3/1261=43, 1.8/1262=32...(11) QB GLU 85 - H SER 111 far 0 97 0 - 4.2-8.8 QG GLU 90 - H SER 111 far 0 63 0 - 4.4-8.9 HB2 PRO 112 - H SER 111 far 0 93 0 - 6.5-7.1 HG3 PRO 97 - H SER 411 far 0 96 0 - 6.6-25.4 QB GLN 105 - H SER 111 far 0 89 0 - 6.8-10.6 HB2 LEU 118 - H SER 111 far 0 98 0 - 7.5-9.5 HG3 PRO 98 - H SER 411 far 0 97 0 - 7.8-31.3 QB GLN 59 - H SER 111 far 0 100 0 - 8.0-13.2 QB GLN 105 - H SER 411 far 0 89 0 - 8.2-25.5 QB GLU 67 - H SER 411 far 0 97 0 - 8.2-21.2 QG GLU 90 - H SER 411 far 0 63 0 - 8.7-23.3 QB GLN 59 - H SER 411 far 0 100 0 - 9.5-18.7 HB2 PRO 112 - H SER 411 far 0 93 0 - 9.5-15.6 HB3 GLN 64 - H SER 411 far 0 60 0 - 9.7-23.0 Violated in 11 structures by 0.14 A. Peak 1261 from n15no.peaks (1.89, 7.45, 111.47 ppm; 3.86 A): 1 out of 7 assignments used, quality = 1.00: HB3 PRO 109 + H SER 111 OK 100 100 100 100 2.1-2.6 2.3/553=56, 2.3/1262=53...(16) HB3 PRO 112 - H SER 111 far 0 78 0 - 6.3-6.7 HG LEU 96 - H SER 111 far 0 96 0 - 7.0-11.7 QB ALA 61 - H SER 111 far 0 99 0 - 7.2-11.1 QB ARG 66 - H SER 111 far 0 71 0 - 7.8-12.8 QB ARG 66 - H SER 411 far 0 71 0 - 9.1-18.4 HB2 LYS 80 - H SER 111 far 0 95 0 - 9.4-17.4 Violated in 0 structures by 0.00 A. Peak 1262 from n15no.peaks (1.77, 7.45, 111.47 ppm; 4.50 A): 1 out of 9 assignments used, quality = 0.81: HG3 PRO 109 + H SER 111 OK 81 81 100 100 2.5-4.4 2.3/1261=84, 2.3/3702=62...(13) QB ARG 48 - H SER 411 far 0 95 0 - 5.2-26.3 HB2 ARG 108 - H SER 111 far 0 99 0 - 6.8-9.3 QB LEU 84 - H SER 111 far 0 93 0 - 7.4-12.2 HB2 LEU 62 - H SER 111 far 0 89 0 - 7.6-12.1 QD LYS 80 - H SER 111 far 0 63 0 - 8.6-16.1 QD LYS 80 - H SER 411 far 0 63 0 - 8.6-21.7 HB2 LEU 86 - H SER 111 far 0 100 0 - 9.2-13.7 QB ARG 48 - H SER 111 far 0 95 0 - 9.7-13.6 Violated in 7 structures by 0.04 A. Peak 1263 from n15no.peaks (1.42, 7.45, 111.47 ppm; 4.47 A): 1 out of 3 assignments used, quality = 0.90: QB ALA 115 + H SER 111 OK 90 90 100 99 1.4-3.5 1284/566=74...(13) HG LEU 62 - H SER 111 far 0 63 0 - 7.2-10.1 QB ALA 102 - H SER 111 far 0 71 0 - 9.9-14.2 Violated in 0 structures by 0.00 A. Peak 1264 from n15no.peaks (0.79, 7.45, 111.47 ppm; 3.73 A): 2 out of 5 assignments used, quality = 0.61: QD1 LEU 89 + H SER 111 OK 48 81 63 96 2.9-5.1 3737/3.0=55, 2.1/3199=49...(8) QD2 LEU 93 + H SER 111 OK 25 100 35 71 1.9-7.6 2.1/1265=28...(9) QD2 LEU 93 - H SER 411 far 0 100 0 - 7.6-18.8 QD1 LEU 89 - H SER 411 far 0 81 0 - 8.9-18.8 QD1 LEU 45 - H SER 411 far 0 71 0 - 9.8-28.9 Violated in 15 structures by 0.15 A. Peak 1265 from n15no.peaks (0.92, 7.45, 111.47 ppm; 4.62 A): 2 out of 9 assignments used, quality = 0.65: QD1 LEU 93 + H SER 111 OK 47 89 63 85 2.6-6.2 3299/566=43...(7) QD1 LEU 118 + H SER 111 OK 34 93 40 91 4.8-6.3 3924/553=42, 1286/566=23...(12) QD2 LEU 118 - H SER 111 far 17 100 18 - 4.5-6.4 QG1 VAL 88 - H SER 111 far 0 97 0 - 6.1-7.9 QD1 LEU 93 - H SER 411 far 0 89 0 - 6.7-19.7 QG2 ILE 100 - H SER 111 far 0 87 0 - 7.4-11.4 HB3 LEU 96 - H SER 111 far 0 100 0 - 8.2-14.0 QD2 LEU 86 - H SER 111 far 0 63 0 - 8.8-12.7 QG2 ILE 100 - H SER 411 far 0 87 0 - 9.8-19.3 Violated in 10 structures by 0.26 A. Peak 1266 from n15no.peaks (2.48, 8.93, 117.42 ppm; 3.81 A): 1 out of 9 assignments used, quality = 0.92: HG2 GLU 113 + H GLU 113 OK 92 92 100 100 1.4-3.9 1.8/1267=73, 3818=68...(11) HG3 GLN 64 - H GLU 413 far 0 100 0 - 5.3-17.8 QB GLU 90 - H GLU 413 far 0 98 0 - 6.0-19.3 HG2 GLN 59 - H GLU 113 far 0 78 0 - 6.1-11.8 HG2 GLN 59 - H GLU 413 far 0 78 0 - 6.8-18.3 QB GLU 90 - H GLU 113 far 0 98 0 - 6.8-10.2 HG2 GLU 113 - H GLU 413 far 0 92 0 - 7.2-14.8 HB3 CYS 69 - H GLU 113 far 0 63 0 - 8.9-14.9 HG3 GLN 64 - H GLU 113 far 0 100 0 - 9.1-15.7 Violated in 1 structures by 0.02 A. Peak 1267 from n15no.peaks (2.23, 8.93, 117.42 ppm; 3.86 A increased from 3.63 A): 1 out of 5 assignments used, quality = 1.00: HG3 GLU 113 + H GLU 113 OK 100 100 100 100 1.6-4.1 3820=80, 1.8/1266=76...(11) HG3 GLU 81 - H GLU 413 far 0 99 0 - 7.2-21.0 HG3 GLU 81 - H GLU 113 far 0 99 0 - 7.8-14.7 HG3 GLU 113 - H GLU 413 far 0 100 0 - 8.0-14.6 HG3 GLU 67 - H GLU 413 far 0 65 0 - 8.7-22.1 Violated in 2 structures by 0.03 A. Peak 1268 from n15no.peaks (2.04, 8.93, 117.42 ppm; 3.18 A): 1 out of 9 assignments used, quality = 0.64: HB2 GLU 113 + H GLU 113 OK 64 65 100 97 2.1-2.8 1.8/3827=53, 4.0=49...(11) HB3 PRO 97 - H GLU 413 far 2 98 3 - 2.8-24.2 QB GLU 99 - H GLU 413 far 0 100 0 - 4.5-23.9 HG3 GLN 101 - H GLU 413 far 0 98 0 - 4.6-23.1 HB2 GLN 101 - H GLU 413 far 0 95 0 - 4.9-25.1 QB GLU 54 - H GLU 413 far 0 68 0 - 8.3-20.6 HB2 GLU 113 - H GLU 413 far 0 65 0 - 8.9-15.8 QG PRO 126 - H GLU 413 far 0 73 0 - 9.7-29.9 HB2 GLU 125 - H GLU 413 far 0 92 0 - 10.0-28.1 Violated in 0 structures by 0.00 A. Peak 1269 from n15no.peaks (1.91, 8.93, 117.42 ppm; 3.70 A increased from 3.12 A): 2 out of 14 assignments used, quality = 0.99: HB3 GLU 113 + H GLU 113 OK 96 96 100 100 3.1-3.6 3827=91, 1.8/1268=87...(9) HB3 PRO 112 + H GLU 113 OK 85 100 85 100 2.6-4.3 3.7=100 HB2 LEU 93 - H GLU 413 far 2 73 3 - 2.3-21.6 HB3 PRO 109 - H GLU 113 far 0 83 0 - 5.2-6.5 HB2 LEU 93 - H GLU 113 far 0 73 0 - 5.8-10.7 QB ALA 61 - H GLU 113 far 0 95 0 - 6.7-9.3 HG LEU 118 - H GLU 113 far 0 63 0 - 7.0-8.4 HB3 PRO 112 - H GLU 413 far 0 100 0 - 7.8-13.0 HG LEU 122 - H GLU 413 far 0 63 0 - 8.4-23.0 QB ALA 61 - H GLU 413 far 0 95 0 - 8.6-11.5 HB3 GLU 125 - H GLU 413 far 0 60 0 - 8.7-26.9 HB3 GLU 113 - H GLU 413 far 0 96 0 - 9.6-16.2 QB ARG 46 - H GLU 413 far 0 87 0 - 9.7-21.4 HB3 PRO 109 - H GLU 413 far 0 83 0 - 9.8-19.1 Violated in 0 structures by 0.00 A. Peak 1270 from n15no.peaks (1.39, 8.93, 117.42 ppm; 5.05 A increased from 4.76 A): 2 out of 7 assignments used, quality = 0.98: QB ALA 115 + H GLU 113 OK 97 97 100 100 4.2-5.1 2.9/543=78, 982/634=65...(10) HG LEU 62 + H GLU 113 OK 40 100 40 100 3.0-7.1 2.1/1275=75, 2.1/1274=67...(15) HB3 LEU 93 - H GLU 413 far 7 71 10 - 3.8-22.0 HB3 LEU 93 - H GLU 113 far 0 71 0 - 6.1-11.5 QB ALA 115 - H GLU 413 far 0 97 0 - 6.3-15.0 HG LEU 62 - H GLU 413 far 0 100 0 - 7.3-11.2 HB3 LEU 45 - H GLU 413 far 0 100 0 - 9.2-29.2 Violated in 0 structures by 0.00 A. Peak 1271 from n15no.peaks (1.26, 8.93, 117.42 ppm; 5.02 A increased from 4.72 A): 1 out of 6 assignments used, quality = 0.97: QB ALA 116 + H GLU 113 OK 97 97 100 100 3.9-5.0 1663=96, 3842/2.9=90...(13) HG3 GLN 91 - H GLU 413 far 4 81 5 - 4.4-19.9 HG3 GLN 91 - H GLU 113 far 0 81 0 - 6.5-13.5 QB ALA 116 - H GLU 413 far 0 97 0 - 9.0-12.0 QG2 THR 56 - H GLU 113 far 0 71 0 - 9.2-13.4 QG2 THR 56 - H GLU 413 far 0 71 0 - 9.7-15.9 Violated in 0 structures by 0.00 A. Peak 1272 from n15no.peaks (0.88, 8.93, 117.42 ppm; 5.01 A): 0 out of 11 assignments used, quality = 0.00: QD1 ILE 100 - H GLU 413 far 2 100 3 - 3.2-17.6 QQG VAL 104 - H GLU 413 far 2 100 3 - 5.4-15.7 QQG VAL 104 - H GLU 113 far 0 100 0 - 5.7-8.4 QG2 ILE 100 - H GLU 413 far 0 76 0 - 5.9-17.1 QD2 LEU 122 - H GLU 413 far 0 98 0 - 6.5-20.9 QD1 LEU 122 - H GLU 413 far 0 99 0 - 6.8-18.5 QG2 ILE 100 - H GLU 113 far 0 76 0 - 7.5-12.0 QD2 LEU 86 - H GLU 113 far 0 95 0 - 9.3-12.8 QD1 ILE 100 - H GLU 113 far 0 100 0 - 9.5-13.7 QD2 LEU 86 - H GLU 413 far 0 95 0 - 9.8-19.5 QD1 LEU 122 - H GLU 113 far 0 99 0 - 9.9-12.5 Violated in 20 structures by 2.30 A. Peak 1273 from n15no.peaks (0.77, 8.93, 117.42 ppm; 5.14 A): 1 out of 6 assignments used, quality = 0.26: QD1 LEU 65 + H GLU 113 OK 26 93 30 94 4.5-7.5 2261/2316=61...(7) QD1 LEU 65 - H GLU 413 far 0 93 0 - 6.0-12.9 QD1 LEU 87 - H GLU 113 far 0 63 0 - 6.5-12.7 QD1 LEU 84 - H GLU 113 far 0 63 0 - 7.4-13.3 QD1 LEU 87 - H GLU 413 far 0 63 0 - 8.1-17.2 QD1 LEU 84 - H GLU 413 far 0 63 0 - 8.7-17.8 Violated in 20 structures by 1.86 A. Peak 1274 from n15no.peaks (0.49, 8.93, 117.42 ppm; 5.50 A increased from 4.66 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 62 + H GLU 113 OK 100 100 100 100 3.5-5.5 2307=87, 2.1/1275=85...(19) QD1 LEU 62 - H GLU 413 far 5 100 5 - 5.8-9.1 Violated in 5 structures by 0.03 A. Peak 1275 from n15no.peaks (0.29, 8.93, 117.42 ppm; 5.15 A increased from 4.84 A): 1 out of 3 assignments used, quality = 0.98: QD2 LEU 62 + H GLU 113 OK 98 98 100 100 2.3-5.0 2316=94, 2266/3.7=82...(22) QD2 LEU 62 - H GLU 413 far 7 98 8 - 5.2-9.2 QD1 LEU 73 - H GLU 113 far 0 93 0 - 8.5-13.5 Violated in 4 structures by 0.03 A. Peak 1276 from n15no.peaks (2.41, 7.83, 120.84 ppm; 3.42 A): 1 out of 11 assignments used, quality = 0.76: HG2 GLU 114 + H GLU 114 OK 76 78 98 99 1.8-3.4 3869=68, 2.5/1277=66...(8) HB2 PRO 98 - H GLU 414 far 0 95 0 - 4.9-30.3 QG GLN 105 - H GLU 414 far 0 96 0 - 5.2-25.1 HG2 GLU 81 - H GLU 114 far 0 100 0 - 5.5-15.5 HB2 PRO 58 - H GLU 114 far 0 85 0 - 7.4-11.3 QG GLN 107 - H GLU 114 far 0 68 0 - 7.7-9.1 HG2 GLU 85 - H GLU 114 far 0 78 0 - 8.4-13.0 HG2 GLU 60 - H GLU 414 far 0 99 0 - 8.6-19.7 QG GLN 105 - H GLU 114 far 0 96 0 - 8.7-12.3 HG2 GLU 81 - H GLU 414 far 0 100 0 - 8.9-23.2 HB2 PRO 58 - H GLU 414 far 0 85 0 - 9.0-17.1 Violated in 4 structures by 0.07 A. Peak 1277 from n15no.peaks (2.10, 7.83, 120.84 ppm; 3.10 A increased from 2.91 A): 1 out of 18 assignments used, quality = 0.89: QB GLU 114 + H GLU 114 OK 89 90 100 98 2.4-3.1 3.4=75, 2.5/1276=49...(11) HG3 PRO 97 - H GLU 414 far 0 100 0 - 4.4-23.4 HB2 PRO 112 - H GLU 114 far 0 100 0 - 4.6-5.9 QB GLN 59 - H GLU 114 far 0 96 0 - 4.6-11.0 HG2 PRO 109 - H GLU 114 far 0 99 0 - 4.9-6.6 HG3 PRO 98 - H GLU 414 far 0 100 0 - 5.0-30.0 QB GLU 85 - H GLU 114 far 0 71 0 - 5.2-9.8 QB GLU 67 - H GLU 414 far 0 73 0 - 5.2-19.2 QB GLN 105 - H GLU 414 far 0 100 0 - 5.3-25.3 HB2 LEU 118 - H GLU 114 far 0 76 0 - 6.9-9.0 HB3 PRO 58 - H GLU 114 far 0 76 0 - 7.5-10.0 QB GLN 59 - H GLU 414 far 0 96 0 - 7.7-16.9 HB2 PRO 112 - H GLU 414 far 0 100 0 - 8.3-14.3 HB2 GLU 60 - H GLU 414 far 0 63 0 - 8.5-19.1 QG PRO 126 - H GLU 414 far 0 57 0 - 9.1-30.9 HG2 PRO 109 - H GLU 414 far 0 99 0 - 9.2-22.4 QB GLN 105 - H GLU 114 far 0 100 0 - 9.7-12.8 QB PRO 75 - H GLU 114 far 0 98 0 - 9.8-18.7 Violated in 0 structures by 0.00 A. Peak 1278 from n15no.peaks (0.90, 7.83, 120.84 ppm; 5.50 A increased from 4.61 A): 2 out of 12 assignments used, quality = 0.92: QD2 LEU 118 + H GLU 114 OK 88 89 100 99 4.6-5.5 3882/3.0=89, 3917/534=75...(8) QG1 VAL 88 + H GLU 114 OK 34 98 40 86 5.1-8.5 3743/3803=57...(3) QQG VAL 104 - H GLU 114 poor 15 68 23 - 5.5-7.4 QD1 ILE 100 - H GLU 414 far 2 87 3 - 4.6-18.0 QQG VAL 104 - H GLU 414 far 2 68 3 - 5.7-16.7 QD1 LEU 122 - H GLU 414 far 0 60 0 - 7.1-19.5 QG2 ILE 100 - H GLU 414 far 0 100 0 - 7.2-17.8 HB3 LEU 96 - H GLU 414 far 0 78 0 - 7.6-21.3 QG1 VAL 88 - H GLU 414 far 0 98 0 - 8.0-13.8 QG2 ILE 100 - H GLU 114 far 0 100 0 - 8.1-11.2 QD1 LEU 122 - H GLU 114 far 0 60 0 - 8.9-11.6 QD2 LEU 86 - H GLU 414 far 0 99 0 - 9.9-21.6 Violated in 0 structures by 0.00 A. Peak 1279 from n15no.peaks (0.76, 7.83, 120.84 ppm; 5.19 A increased from 4.61 A): 1 out of 8 assignments used, quality = 0.76: QD2 LEU 89 + H GLU 114 OK 76 76 100 100 2.2-5.3 1287/534=92...(6) QD2 LEU 89 - H GLU 414 far 0 76 0 - 6.7-16.7 QD1 LEU 65 - H GLU 114 far 0 99 0 - 6.7-8.9 QD1 LEU 65 - H GLU 414 far 0 99 0 - 7.8-14.5 QD1 LEU 84 - H GLU 114 far 0 81 0 - 8.5-14.9 QD1 LEU 87 - H GLU 114 far 0 81 0 - 8.6-14.1 QD1 LEU 87 - H GLU 414 far 0 81 0 - 8.8-19.0 QD1 LEU 84 - H GLU 414 far 0 81 0 - 9.7-19.9 Violated in 3 structures by 0.04 A. Peak 1280 from n15no.peaks (1.91, 7.83, 120.84 ppm; 4.22 A increased from 3.38 A): 2 out of 13 assignments used, quality = 1.00: HB3 GLU 113 + H GLU 114 OK 100 100 100 100 2.4-4.1 4.3=97, 1.8/3828=83...(5) HB3 PRO 109 + H GLU 114 OK 60 65 100 91 3.5-4.2 1283/534=64, ~3856=31...(7) HB3 PRO 112 - H GLU 114 far 2 100 3 - 4.8-6.4 HB2 LEU 93 - H GLU 414 far 2 89 3 - 4.6-23.4 HB3 GLU 81 - H GLU 114 far 0 68 0 - 5.5-14.3 HG LEU 118 - H GLU 114 far 0 81 0 - 5.5-6.7 HB2 LEU 93 - H GLU 114 far 0 89 0 - 6.2-11.1 HB3 GLU 125 - H GLU 414 far 0 78 0 - 6.9-28.2 QB ALA 61 - H GLU 114 far 0 83 0 - 7.5-10.7 HG LEU 122 - H GLU 414 far 0 81 0 - 8.2-24.4 QB ALA 61 - H GLU 414 far 0 83 0 - 9.2-12.6 HB2 ARG 124 - H GLU 414 far 0 90 0 - 9.5-29.1 HB3 GLU 113 - H GLU 414 far 0 100 0 - 9.5-18.3 Violated in 0 structures by 0.00 A. Peak 1281 from n15no.peaks (2.40, 7.95, 121.30 ppm; 4.61 A increased from 4.10 A): 1 out of 8 assignments used, quality = 0.92: HG2 GLU 114 + H ALA 115 OK 92 92 100 100 2.4-4.5 3870=92, 2.5/3859=88...(11) HB2 PRO 98 - H ALA 415 far 0 99 0 - 5.8-28.9 HB2 PRO 58 - H ALA 115 far 0 96 0 - 6.5-9.6 QG GLN 105 - H ALA 415 far 0 100 0 - 6.5-24.1 QG GLN 105 - H ALA 115 far 0 100 0 - 6.6-10.7 HG2 GLU 81 - H ALA 115 far 0 96 0 - 7.6-16.6 HG2 GLU 60 - H ALA 415 far 0 100 0 - 7.8-18.7 HB2 PRO 58 - H ALA 415 far 0 96 0 - 9.9-17.1 Violated in 0 structures by 0.00 A. Peak 1282 from n15no.peaks (2.10, 7.95, 121.30 ppm; 3.34 A increased from 3.14 A): 2 out of 14 assignments used, quality = 0.98: QB GLU 114 + H ALA 115 OK 98 98 100 100 2.6-3.3 3859=77, 1277/534=56...(16) HG2 PRO 109 + H ALA 115 OK 35 100 35 99 3.4-4.7 2.3/1283=59, 2.3/3704=52...(18) HB2 PRO 112 - H ALA 115 far 0 99 0 - 4.9-5.9 QB GLN 59 - H ALA 115 far 0 100 0 - 5.1-10.6 HG3 PRO 98 - H ALA 415 far 0 100 0 - 5.3-28.7 HG3 PRO 97 - H ALA 415 far 0 100 0 - 5.5-22.7 HB2 LEU 118 - H ALA 115 far 0 90 0 - 5.8-7.4 QB GLU 85 - H ALA 115 far 0 87 0 - 6.7-10.4 QB GLN 59 - H ALA 415 far 0 100 0 - 6.8-17.2 QB GLN 105 - H ALA 415 far 0 97 0 - 6.9-24.2 QB GLU 67 - H ALA 415 far 0 89 0 - 7.0-18.9 QB GLN 105 - H ALA 115 far 0 97 0 - 7.8-10.9 HB2 GLU 60 - H ALA 415 far 0 81 0 - 7.8-18.8 HB2 PRO 112 - H ALA 415 far 0 99 0 - 9.0-13.4 Violated in 0 structures by 0.00 A. Peak 1283 from n15no.peaks (1.90, 7.95, 121.30 ppm; 3.48 A): 1 out of 10 assignments used, quality = 0.94: HB3 PRO 109 + H ALA 115 OK 94 95 100 100 2.4-2.9 1.8/3704=63, 3701=43...(19) HB3 GLU 113 - H ALA 115 far 0 85 0 - 4.5-6.0 HB3 PRO 112 - H ALA 115 far 0 98 0 - 4.9-6.0 QB ALA 61 - H ALA 115 far 0 99 0 - 7.0-10.0 HG LEU 96 - H ALA 115 far 0 71 0 - 7.0-9.8 HG LEU 96 - H ALA 415 far 0 71 0 - 7.1-19.2 HB3 GLU 113 - H ALA 415 far 0 85 0 - 7.4-18.9 HB3 ARG 103 - H ALA 115 far 0 89 0 - 8.4-13.6 QB ALA 61 - H ALA 415 far 0 99 0 - 9.1-12.7 HB2 LYS 80 - H ALA 115 far 0 68 0 - 10.0-18.1 Violated in 1 structures by 0.00 A. Peak 1284 from n15no.peaks (1.42, 7.95, 121.30 ppm; 2.83 A): 1 out of 5 assignments used, quality = 0.89: QB ALA 115 + H ALA 115 OK 89 90 100 99 2.1-2.3 2.9=90, 3.6/565=32...(15) HG LEU 62 - H ALA 115 far 0 63 0 - 4.1-8.8 QB ALA 102 - H ALA 415 far 0 71 0 - 8.3-23.6 QB ALA 115 - H ALA 415 far 0 90 0 - 8.5-15.6 HG LEU 62 - H ALA 415 far 0 63 0 - 9.5-13.8 Violated in 0 structures by 0.00 A. Peak 1285 from n15no.peaks (1.26, 7.95, 121.30 ppm; 4.24 A increased from 3.77 A): 1 out of 6 assignments used, quality = 0.88: QB ALA 116 + H ALA 115 OK 88 89 100 99 3.8-4.3 2.9/565=81, 4.6/1284=57...(9) HG3 GLN 91 - H ALA 415 far 0 92 0 - 7.6-21.7 QG2 THR 56 - H ALA 415 far 0 85 0 - 8.6-16.8 HG3 GLN 91 - H ALA 115 far 0 92 0 - 9.2-13.5 QB ALA 116 - H ALA 415 far 0 89 0 - 9.5-13.0 QG2 THR 56 - H ALA 115 far 0 85 0 - 9.6-13.4 Violated in 2 structures by 0.01 A. Peak 1286 from n15no.peaks (0.91, 7.95, 121.30 ppm; 4.59 A increased from 4.08 A): 2 out of 10 assignments used, quality = 1.00: QD2 LEU 118 + H ALA 115 OK 100 100 100 100 3.3-4.6 3917=98, 3937/2.9=79...(19) QD1 LEU 118 + H ALA 115 OK 79 81 98 100 4.1-4.6 2.1/3917=74, 3942/2.9=70...(18) QD1 LEU 93 - H ALA 115 far 13 73 18 - 3.5-6.8 QD1 LEU 93 - H ALA 415 far 0 73 0 - 5.8-18.7 QG1 VAL 88 - H ALA 115 far 0 100 0 - 5.9-8.4 QG2 ILE 100 - H ALA 115 far 0 97 0 - 6.4-9.6 HB3 LEU 96 - H ALA 415 far 0 98 0 - 7.6-20.0 QG2 ILE 100 - H ALA 415 far 0 97 0 - 8.3-17.2 HB3 LEU 96 - H ALA 115 far 0 98 0 - 8.4-12.0 QG1 VAL 88 - H ALA 415 far 0 100 0 - 8.9-13.9 Violated in 0 structures by 0.00 A. Peak 1287 from n15no.peaks (0.76, 7.95, 121.30 ppm; 3.70 A): 1 out of 5 assignments used, quality = 0.30: QD2 LEU 89 + H ALA 115 OK 30 76 43 92 3.1-5.2 1680/2.9=72...(6) QD1 LEU 65 - H ALA 115 far 0 99 0 - 6.8-8.4 QD2 LEU 89 - H ALA 415 far 0 76 0 - 7.6-16.1 QD1 LEU 65 - H ALA 415 far 0 99 0 - 8.6-14.5 QD1 LEU 87 - H ALA 115 far 0 81 0 - 9.7-13.8 Violated in 18 structures by 0.84 A. Peak 1288 from n15no.peaks (0.49, 7.95, 121.30 ppm; 4.79 A): 1 out of 2 assignments used, quality = 0.25: QD1 LEU 62 + H ALA 115 OK 25 100 25 99 3.6-7.0 978/565=68, 8301/1285=66...(6) QD1 LEU 62 - H ALA 415 far 0 100 0 - 7.5-10.9 Violated in 20 structures by 1.69 A. Peak 1289 from n15no.peaks (2.78, 7.76, 120.22 ppm; 4.69 A): 1 out of 3 assignments used, quality = 0.27: HB2 ASP 120 + H ALA 117 OK 27 73 38 97 4.7-5.8 3900/3.0=59, ~3899=50...(6) QB TYR 52 - H ALA 417 far 0 100 0 - 7.0-14.7 QB TYR 52 - H ALA 117 far 0 100 0 - 7.9-11.3 Violated in 20 structures by 1.00 A. Peak 1290 from n15no.peaks (2.40, 7.76, 120.22 ppm; 4.89 A): 1 out of 11 assignments used, quality = 0.24: HB2 PRO 58 + H ALA 117 OK 24 100 25 96 4.0-8.0 2132/1294=72...(6) HB2 PRO 98 - H ALA 417 far 7 100 8 - 5.1-27.9 HG2 GLN 101 - H ALA 417 far 4 73 5 - 4.4-22.0 HG2 GLU 60 - H ALA 417 far 0 99 0 - 5.6-19.3 HG2 GLU 114 - H ALA 117 far 0 99 0 - 5.6-7.6 QG GLN 105 - H ALA 417 far 0 100 0 - 5.8-24.3 HB2 PRO 58 - H ALA 417 far 0 100 0 - 7.2-14.6 HG2 GLU 67 - H ALA 417 far 0 73 0 - 7.9-23.0 HG2 GLN 101 - H ALA 117 far 0 73 0 - 8.5-13.2 QG GLN 105 - H ALA 117 far 0 100 0 - 8.9-12.5 HG2 GLU 81 - H ALA 117 far 0 85 0 - 9.2-19.2 Violated in 18 structures by 1.44 A. Peak 1291 from n15no.peaks (2.24, 7.76, 120.22 ppm; 4.41 A): 0 out of 11 assignments used, quality = 0.00: HG2 PRO 58 - H ALA 117 poor 17 83 20 - 3.9-7.0 HB VAL 119 - H ALA 117 far 8 60 13 - 4.7-7.2 QG GLU 54 - H ALA 417 far 2 76 3 - 3.1-17.0 HG3 GLU 113 - H ALA 117 far 0 89 0 - 5.1-7.9 HG3 GLU 114 - H ALA 117 far 0 60 0 - 5.5-6.4 HG3 GLU 67 - H ALA 417 far 0 95 0 - 8.6-24.0 HB VAL 119 - H ALA 417 far 0 60 0 - 9.0-17.9 HB2 LEU 89 - H ALA 117 far 0 71 0 - 9.5-12.3 HG3 GLU 113 - H ALA 417 far 0 89 0 - 9.5-17.2 QG GLU 54 - H ALA 117 far 0 76 0 - 9.7-14.9 HG2 PRO 58 - H ALA 417 far 0 83 0 - 9.7-16.3 Violated in 20 structures by 0.48 A. Peak 1292 from n15no.peaks (2.12, 7.76, 120.22 ppm; 4.06 A): 0 out of 17 assignments used, quality = 0.00: QB GLN 59 - H ALA 117 poor 16 90 28 65 2.2-9.3 8137/1294=51...(5) HG3 PRO 97 - H ALA 417 far 9 68 13 - 4.0-20.5 QB GLU 114 - H ALA 117 far 5 96 5 - 4.6-5.4 HG3 PRO 98 - H ALA 417 far 4 73 5 - 4.5-27.3 HB3 GLN 64 - H ALA 417 far 2 92 3 - 4.2-20.0 HB2 LEU 118 - H ALA 117 far 0 100 0 - 4.9-6.1 HB2 GLU 60 - H ALA 417 far 0 100 0 - 5.2-18.7 QB GLN 59 - H ALA 417 far 0 90 0 - 5.4-15.8 HB2 PRO 112 - H ALA 117 far 0 63 0 - 5.8-7.5 QB GLU 67 - H ALA 417 far 0 100 0 - 5.9-19.2 HG2 PRO 109 - H ALA 117 far 0 83 0 - 6.0-7.6 QG GLU 90 - H ALA 417 far 0 93 0 - 7.1-22.5 HB2 GLU 60 - H ALA 117 far 0 100 0 - 8.2-13.6 QB GLU 85 - H ALA 117 far 0 100 0 - 9.1-13.0 QG GLU 53 - H ALA 417 far 0 65 0 - 9.4-14.8 QG GLU 53 - H ALA 117 far 0 65 0 - 9.8-16.0 HB2 PRO 112 - H ALA 417 far 0 63 0 - 9.8-14.9 Violated in 18 structures by 0.38 A. Peak 1293 from n15no.peaks (1.93, 7.76, 120.22 ppm; 4.28 A): 1 out of 12 assignments used, quality = 0.93: HG LEU 118 + H ALA 117 OK 93 99 100 94 3.0-3.8 3912/574=72, 2.1/1297=47...(6) HB3 GLN 101 - H ALA 417 far 6 76 8 - 3.9-24.2 HB3 GLU 113 - H ALA 117 far 5 98 5 - 4.7-6.3 HB2 LEU 93 - H ALA 417 far 0 100 0 - 6.2-22.8 HB3 PRO 112 - H ALA 117 far 0 85 0 - 6.3-8.5 HB2 LEU 93 - H ALA 117 far 0 100 0 - 7.6-10.9 HB3 ARG 103 - H ALA 117 far 0 97 0 - 7.8-12.1 HB2 LEU 65 - H ALA 417 far 0 85 0 - 7.9-17.5 HG LEU 122 - H ALA 117 far 0 99 0 - 8.1-9.9 HG LEU 122 - H ALA 417 far 0 99 0 - 9.2-22.3 HB2 LEU 65 - H ALA 117 far 0 85 0 - 9.5-13.3 HB3 PRO 112 - H ALA 417 far 0 85 0 - 9.6-15.0 Violated in 1 structures by 0.00 A. Peak 1294 from n15no.peaks (1.25, 7.76, 120.22 ppm; 3.11 A): 1 out of 3 assignments used, quality = 0.99: QB ALA 116 + H ALA 117 OK 99 100 100 99 2.2-2.9 1659=90, 2.9/533=49...(11) HG3 GLN 91 - H ALA 417 far 0 63 0 - 7.4-20.7 QB ALA 116 - H ALA 417 far 0 100 0 - 9.4-11.7 Violated in 1 structures by 0.00 A. Peak 1295 from n15no.peaks (1.40, 7.76, 120.22 ppm; 3.72 A): 0 out of 4 assignments used, quality = 0.00: QB ALA 115 - H ALA 117 far 15 100 15 - 4.0-4.7 HG LEU 62 - H ALA 117 far 0 99 0 - 4.7-8.3 QB ALA 115 - H ALA 417 far 0 100 0 - 8.3-16.4 HG LEU 62 - H ALA 417 far 0 99 0 - 8.9-13.1 Violated in 20 structures by 0.68 A. Peak 1296 from n15no.peaks (1.52, 7.76, 120.22 ppm; 2.67 A): 1 out of 5 assignments used, quality = 1.00: QB ALA 117 + H ALA 117 OK 100 100 100 100 2.0-2.2 1695=100, 1694/574=37...(7) QB ALA 63 - H ALA 417 far 5 71 8 - 1.6-15.3 HB2 LEU 96 - H ALA 417 far 0 83 0 - 4.8-20.5 QB ALA 63 - H ALA 117 far 0 71 0 - 5.1-12.8 HB2 LEU 96 - H ALA 117 far 0 83 0 - 8.7-10.8 Violated in 0 structures by 0.00 A. Peak 1297 from n15no.peaks (0.90, 7.76, 120.22 ppm; 4.40 A): 2 out of 10 assignments used, quality = 0.95: QD2 LEU 118 + H ALA 117 OK 91 97 98 96 3.2-4.3 2.1/1293=76, 3916/574=75...(4) QD1 LEU 118 + H ALA 117 OK 44 63 78 90 4.0-5.1 2.1/1293=76, 4.8/574=56 QD1 ILE 100 - H ALA 417 far 2 73 3 - 4.7-15.6 QG2 ILE 100 - H ALA 117 far 0 100 0 - 5.8-8.1 HB3 LEU 96 - H ALA 417 far 0 90 0 - 6.0-19.1 QG1 VAL 88 - H ALA 117 far 0 100 0 - 6.8-9.9 QD1 ILE 100 - H ALA 117 far 0 73 0 - 6.9-9.8 QG2 ILE 100 - H ALA 417 far 0 100 0 - 7.0-16.2 HB3 LEU 96 - H ALA 117 far 0 90 0 - 7.7-10.6 QG1 VAL 88 - H ALA 417 far 0 100 0 - 8.4-14.0 Violated in 1 structures by 0.01 A. Peak 1298 from n15no.peaks (1.12, 7.76, 120.22 ppm; 4.84 A increased from 4.55 A): 1 out of 4 assignments used, quality = 0.55: QG1 VAL 119 + H ALA 117 OK 55 65 98 86 3.2-5.2 3883/3.6=50, 8239/574=46...(5) QG1 VAL 119 - H ALA 417 far 0 65 0 - 8.1-15.3 QG2 VAL 88 - H ALA 117 far 0 98 0 - 8.2-12.2 QG2 VAL 88 - H ALA 417 far 0 98 0 - 9.7-15.9 Violated in 3 structures by 0.03 A. Peak 1299 from n15no.peaks (0.49, 7.76, 120.22 ppm; 5.09 A): 1 out of 2 assignments used, quality = 0.52: QD1 LEU 62 + H ALA 117 OK 52 100 53 100 4.6-6.4 1619/1294=93, 978/533=75...(8) QD1 LEU 62 - H ALA 417 far 0 100 0 - 7.4-10.0 Violated in 20 structures by 1.26 A. Peak 1300 from n15no.peaks (1.96, 7.80, 119.44 ppm; 2.92 A): 2 out of 22 assignments used, quality = 0.94: QB ARG 123 + H ARG 123 OK 92 96 100 96 2.2-3.3 3.4=62, 2.5/3565=33...(12) HG LEU 122 + H ARG 123 OK 25 65 48 79 1.7-4.7 3.0/1884=24, 3.0/1881=23...(11) HG LEU 118 - H LEU 118 poor 19 24 100 77 1.4-1.9 888/3.0=21, 2.1/3916=19...(9) HB VAL 104 - H LEU 118 far 0 46 0 - 3.5-7.2 HB2 PRO 109 - H LEU 118 far 0 22 0 - 4.2-5.4 HB3 GLU 125 - H ARG 123 far 0 68 0 - 4.2-9.6 HB3 GLN 101 - H LEU 418 far 0 42 0 - 5.2-25.3 HB VAL 104 - H ARG 123 far 0 100 0 - 5.4-10.4 HG LEU 122 - H LEU 118 far 0 24 0 - 5.5-8.2 HB3 PRO 98 - H LEU 418 far 0 24 0 - 5.7-28.3 HB2 GLU 53 - H ARG 423 far 0 96 0 - 6.4-21.5 HB3 PRO 98 - H ARG 423 far 0 65 0 - 6.7-23.2 QB ARG 123 - H LEU 418 far 0 41 0 - 6.8-20.1 HG LEU 118 - H ARG 123 far 0 65 0 - 7.9-9.6 HB3 PRO 126 - H ARG 123 far 0 83 0 - 8.4-12.4 QB ARG 123 - H LEU 118 far 0 41 0 - 8.6-9.7 HB3 GLN 101 - H ARG 423 far 0 97 0 - 8.8-23.4 HB3 GLU 125 - H LEU 118 far 0 26 0 - 9.1-16.6 QB ARG 123 - H ARG 423 far 0 96 0 - 9.1-17.9 HB3 GLN 101 - H ARG 123 far 0 97 0 - 9.1-12.9 HB3 GLN 101 - H LEU 118 far 0 42 0 - 9.7-12.6 HB3 PRO 98 - H ARG 123 far 0 65 0 - 9.8-15.2 Violated in 5 structures by 0.05 A. Peak 1301 from n15no.peaks (1.82, 7.80, 119.44 ppm; 3.59 A increased from 3.19 A): 2 out of 13 assignments used, quality = 1.00: HG2 ARG 123 + H ARG 123 OK 100 100 100 100 1.9-4.0 3565=71, 2.5/4048=65...(9) HB2 LEU 122 + H ARG 123 OK 71 73 100 96 1.9-3.9 4.6=48, 1.8/1881=45...(12) HG2 ARG 103 - H ARG 123 far 7 98 8 - 3.0-7.4 HB3 ARG 124 - H ARG 123 far 0 71 0 - 4.4-6.5 HB ILE 100 - H ARG 123 far 0 98 0 - 5.0-8.4 HG2 ARG 103 - H LEU 118 far 0 43 0 - 5.3-11.4 HB2 LEU 122 - H LEU 118 far 0 28 0 - 6.2-7.9 HG2 ARG 123 - H LEU 118 far 0 46 0 - 7.9-10.2 HB ILE 100 - H LEU 418 far 0 43 0 - 8.0-21.2 HG2 ARG 123 - H LEU 418 far 0 46 0 - 8.6-21.7 HB ILE 100 - H LEU 118 far 0 43 0 - 8.7-10.3 HG2 GLN 91 - H LEU 418 far 0 39 0 - 8.8-22.2 HG3 PRO 112 - H LEU 118 far 0 46 0 - 9.4-11.5 Violated in 0 structures by 0.00 A. Peak 1302 from n15no.peaks (0.88, 7.80, 119.44 ppm; 4.10 A increased from 3.65 A): 4 out of 17 assignments used, quality = 1.00: QD1 LEU 122 + H ARG 123 OK 96 99 98 100 2.1-4.6 3995/603=62, 5.0=56...(17) QD2 LEU 122 + H ARG 123 OK 93 98 95 100 2.5-4.8 4039/3.4=65, 5.0=56...(16) QD1 ILE 100 + H ARG 123 OK 30 100 43 71 1.9-5.5 2729/612=41, 3484/2.9=39...(6) QQG VAL 104 + H LEU 118 OK 28 46 85 73 3.1-4.8 3593/4.0=54, 3578/3.0=19...(5) QG2 ILE 100 - H ARG 123 poor 12 76 40 40 2.7-5.5 ~3484=23, 1675/603=11...(5) QQG VAL 104 - H ARG 123 far 7 100 8 - 4.5-7.2 QD1 LEU 122 - H LEU 118 far 6 44 13 - 4.4-6.6 QG2 ILE 100 - H LEU 118 far 0 29 0 - 5.3-7.2 QD2 LEU 122 - H LEU 118 far 0 43 0 - 6.2-8.7 QD1 ILE 100 - H LEU 418 far 0 46 0 - 6.4-16.0 QD1 ILE 100 - H LEU 118 far 0 46 0 - 6.6-9.2 QQG VAL 104 - H LEU 418 far 0 46 0 - 7.2-16.9 QD1 ILE 100 - H ARG 423 far 0 100 0 - 7.7-13.6 QG2 ILE 100 - H LEU 418 far 0 29 0 - 8.5-16.8 QD2 LEU 122 - H LEU 418 far 0 43 0 - 8.7-21.4 QD1 LEU 122 - H LEU 418 far 0 44 0 - 9.4-19.2 QD2 LEU 122 - H ARG 423 far 0 98 0 - 9.7-21.2 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 24 assignments used, quality = 0.99: HB2 LEU 118 + H LEU 118 OK 99 100 100 99 2.5-3.4 4.0=61, 3.1/3916=48...(11) HG3 PRO 98 - H LEU 418 far 0 89 0 - 4.2-27.8 QB GLU 114 - H LEU 118 far 0 100 0 - 4.4-6.1 QB GLN 59 - H LEU 118 far 0 98 0 - 4.6-11.2 HG3 PRO 98 - H ARG 423 far 0 36 0 - 4.7-22.3 HG2 PRO 109 - H LEU 118 far 0 95 0 - 5.2-7.1 HG3 PRO 97 - H LEU 418 far 0 85 0 - 5.4-20.9 HG3 PRO 97 - H ARG 123 far 0 34 0 - 6.1-10.9 HB3 GLN 64 - H LEU 418 far 0 78 0 - 6.1-22.6 HB2 LEU 118 - H ARG 123 far 0 46 0 - 6.3-8.8 HB2 GLU 60 - H LEU 418 far 0 99 0 - 6.9-20.0 QB GLU 67 - H LEU 418 far 0 100 0 - 6.9-21.2 QB GLN 59 - H LEU 418 far 0 98 0 - 7.0-17.8 QB GLN 105 - H LEU 418 far 0 73 0 - 7.0-25.3 HB2 GLU 60 - H ARG 423 far 0 45 0 - 7.5-20.6 QG GLU 90 - H LEU 418 far 0 81 0 - 7.9-24.3 QB GLU 114 - H ARG 423 far 0 46 0 - 8.0-23.3 QB GLN 59 - H ARG 423 far 0 43 0 - 8.1-19.8 HG3 PRO 97 - H ARG 423 far 0 34 0 - 8.1-15.9 QB GLN 59 - H ARG 123 far 0 43 0 - 8.3-12.8 HB2 PRO 112 - H LEU 118 far 0 81 0 - 8.4-9.9 QB GLN 105 - H LEU 118 far 0 73 0 - 8.9-10.5 QB GLN 105 - H ARG 123 far 0 28 0 - 9.3-12.6 HG2 PRO 109 - H ARG 123 far 0 40 0 - 10.0-14.4 Violated in 1 structures by 0.00 A. Peak 1304 from n15no.peaks (1.52, 7.83, 119.62 ppm; 3.17 A): 1 out of 7 assignments used, quality = 0.98: QB ALA 117 + H LEU 118 OK 98 100 100 99 1.9-2.9 1694=97, 1695/574=59 QB ALA 117 - H ARG 423 far 0 46 0 - 6.2-19.3 HB2 LEU 96 - H ARG 123 far 0 24 0 - 6.5-10.6 HB2 LEU 96 - H LEU 418 far 0 65 0 - 7.4-21.4 QB ALA 117 - H ARG 123 far 0 46 0 - 7.7-8.9 HB2 LEU 96 - H LEU 118 far 0 65 0 - 8.5-10.4 QG ARG 108 - H LEU 118 far 0 97 0 - 9.5-11.0 Violated in 0 structures by 0.00 A. Peak 1305 from n15no.peaks (0.91, 7.83, 119.62 ppm; 3.36 A): 2 out of 14 assignments used, quality = 1.00: QD2 LEU 118 + H LEU 118 OK 100 100 100 100 1.8-2.8 3916=85, 2.1/3921=57...(12) QD1 LEU 118 + H LEU 118 OK 80 81 100 100 3.2-3.6 2.1/3916=61, 3921=61...(14) QG2 ILE 100 - H ARG 123 poor 8 42 20 - 2.7-5.5 QG2 ILE 100 - H LEU 118 far 0 97 0 - 5.3-7.2 HB3 LEU 96 - H ARG 123 far 0 43 0 - 5.4-9.0 QD1 LEU 93 - H LEU 118 far 0 73 0 - 5.9-9.1 QD1 LEU 118 - H ARG 123 far 0 32 0 - 6.1-9.0 QD2 LEU 118 - H ARG 123 far 0 46 0 - 7.8-9.1 HB3 LEU 96 - H LEU 118 far 0 98 0 - 7.9-10.2 HB3 LEU 96 - H LEU 418 far 0 98 0 - 8.3-19.9 QG2 ILE 100 - H LEU 418 far 0 97 0 - 8.5-16.8 QD1 LEU 93 - H LEU 418 far 0 73 0 - 8.8-20.5 QG1 VAL 88 - H LEU 118 far 0 100 0 - 8.8-11.5 QD1 LEU 93 - H ARG 123 far 0 28 0 - 9.1-13.1 Violated in 0 structures by 0.00 A. Peak 1306 from n15no.peaks (3.08, 7.90, 119.43 ppm; 5.45 A): 0 out of 2 assignments used, quality = 0.00: HB3 PHE 92 - H VAL 119 far 0 57 0 - 7.8-10.4 HB2 PHE 92 - H VAL 119 far 0 81 0 - 8.3-10.6 Violated in 20 structures by 2.93 A. Peak 1307 from n15no.peaks (2.77, 7.90, 119.43 ppm; 4.27 A): 0 out of 2 assignments used, quality = 0.00: QB TYR 52 - H VAL 419 far 0 97 0 - 7.4-13.8 QB TYR 52 - H VAL 119 far 0 97 0 - 8.4-10.4 Violated in 20 structures by 4.69 A. Peak 1308 from n15no.peaks (2.45, 7.90, 119.43 ppm; 4.29 A): 0 out of 7 assignments used, quality = 0.00: QG GLN 107 - H VAL 119 far 16 92 18 - 4.5-5.8 HG3 GLN 59 - H VAL 119 far 0 100 0 - 5.3-10.4 HG3 GLN 64 - H VAL 419 far 0 60 0 - 6.3-21.6 HG3 GLN 59 - H VAL 419 far 0 100 0 - 7.2-18.6 HG2 GLU 113 - H VAL 419 far 0 96 0 - 8.7-18.8 HG2 GLU 113 - H VAL 119 far 0 96 0 - 8.7-11.3 QB GLU 90 - H VAL 419 far 0 87 0 - 9.4-22.3 Violated in 20 structures by 0.78 A. Peak 1309 from n15no.peaks (2.25, 7.90, 119.43 ppm; 3.79 A increased from 3.19 A): 1 out of 10 assignments used, quality = 0.90: HB VAL 119 + H VAL 119 OK 90 90 100 100 2.3-3.6 3.9=94, 2.1/1312=86...(8) HG2 PRO 58 - H VAL 119 poor 20 99 28 72 3.3-6.0 2.3/2171=32...(6) QG GLU 54 - H VAL 419 far 2 97 3 - 4.1-15.5 HG2 PRO 97 - H VAL 419 far 0 57 0 - 6.6-19.4 HG3 GLU 114 - H VAL 119 far 0 90 0 - 7.4-9.7 HG2 PRO 97 - H VAL 119 far 0 57 0 - 8.1-10.8 QG GLU 54 - H VAL 119 far 0 97 0 - 8.2-12.1 HG3 GLU 113 - H VAL 419 far 0 57 0 - 8.3-19.3 HB2 GLN 64 - H VAL 419 far 0 60 0 - 8.6-20.8 HG3 GLU 113 - H VAL 119 far 0 57 0 - 8.9-11.5 Violated in 0 structures by 0.00 A. Peak 1310 from n15no.peaks (2.15, 7.90, 119.43 ppm; 4.24 A increased from 3.39 A): 1 out of 6 assignments used, quality = 0.70: HB2 LEU 118 + H VAL 119 OK 70 71 100 99 2.3-4.2 4.6=79, 1.8/1311=79...(6) HB2 GLU 60 - H VAL 419 far 0 83 0 - 5.5-18.6 HB3 GLN 64 - H VAL 419 far 0 100 0 - 7.9-22.5 QG GLU 53 - H VAL 419 far 0 99 0 - 8.5-16.0 QB GLU 67 - H VAL 419 far 0 73 0 - 9.2-21.1 QG GLU 90 - H VAL 419 far 0 99 0 - 9.8-23.2 Violated in 2 structures by 0.01 A. Peak 1311 from n15no.peaks (1.49, 7.90, 119.43 ppm; 4.16 A increased from 3.50 A): 1 out of 1 assignment used, quality = 0.72: HB3 LEU 118 + H VAL 119 OK 72 73 100 99 2.3-4.0 4.6=75, 1.8/1310=74...(5) Violated in 5 structures by 0.02 A. Peak 1312 from n15no.peaks (1.09, 7.90, 119.43 ppm; 3.03 A): 1 out of 1 assignment used, quality = 0.99: QG1 VAL 119 + H VAL 119 OK 99 99 100 100 1.4-2.4 3969=98, 2.1/3967=47...(12) Violated in 0 structures by 0.00 A. Peak 1313 from n15no.peaks (0.92, 7.90, 119.43 ppm; 4.10 A increased from 3.28 A): 3 out of 9 assignments used, quality = 1.00: QD1 LEU 118 + H VAL 119 OK 97 99 100 98 2.5-4.2 3921/531=66, 3.1/1311=57...(7) QD2 LEU 118 + H VAL 119 OK 97 97 100 99 4.0-4.4 3916/531=67, 887/3.6=64...(6) QG2 ILE 100 + H VAL 119 OK 55 71 93 85 3.5-4.7 1610/4.0=43...(7) QD1 LEU 93 - H VAL 119 far 0 97 0 - 5.3-8.8 HB3 LEU 96 - H VAL 119 far 0 100 0 - 5.4-7.7 HB3 LEU 96 - H VAL 419 far 0 100 0 - 8.6-17.5 QG2 ILE 100 - H VAL 419 far 0 71 0 - 8.6-15.2 QD1 LEU 93 - H VAL 419 far 0 97 0 - 9.1-19.0 QG1 VAL 88 - H VAL 119 far 0 87 0 - 9.7-11.4 Violated in 0 structures by 0.00 A. Peak 1314 from n15no.peaks (0.55, 7.90, 119.43 ppm; 5.05 A increased from 4.75 A): 1 out of 2 assignments used, quality = 0.93: QD1 LEU 96 + H VAL 119 OK 93 93 100 100 3.8-5.3 3319/1312=86...(9) QD1 LEU 96 - H VAL 419 far 0 93 0 - 7.9-15.4 Violated in 4 structures by 0.06 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 = 0.84: QD2 LEU 96 + H VAL 119 OK 84 99 85 100 3.9-6.1 3351=98, 3949/1312=95...(8) QD2 LEU 96 - H VAL 419 far 0 99 0 - 6.6-13.1 Violated in 3 structures by 0.05 A. Peak 1316 from n15no.peaks (2.76, 7.97, 105.36 ppm; 3.61 A): 0 out of 1 assignment used, quality = 0.00: QB TYR 52 - H GLY 421 far 0 73 0 - 7.5-15.1 Violated in 20 structures by 12.10 A. Peak 1317 from n15no.peaks (2.27, 7.97, 105.36 ppm; 4.45 A): 0 out of 7 assignments used, quality = 0.00: HB VAL 119 - H GLY 121 far 17 100 18 - 4.5-5.9 HG2 PRO 58 - H GLY 121 far 12 99 13 - 4.5-7.8 QG GLU 54 - H GLY 421 far 2 100 3 - 4.9-15.3 HG2 PRO 97 - H GLY 421 far 0 90 0 - 6.8-20.5 QG GLU 54 - H GLY 121 far 0 100 0 - 7.8-12.8 HB2 GLN 64 - H GLY 421 far 0 92 0 - 8.0-23.2 HG2 PRO 97 - H GLY 121 far 0 90 0 - 9.2-12.3 Violated in 18 structures by 0.58 A. Peak 1318 from n15no.peaks (1.93, 7.97, 105.36 ppm; 4.83 A increased from 4.29 A): 1 out of 9 assignments used, quality = 0.97: HG LEU 122 + H GLY 121 OK 97 100 98 100 4.1-4.8 1324/592=88, 3.0/1319=70...(10) HB3 GLU 125 - H GLY 121 far 5 100 5 - 4.6-13.7 HG LEU 118 - H GLY 121 far 0 100 0 - 5.6-6.4 HB3 ARG 103 - H GLY 121 far 0 87 0 - 6.6-9.5 HB3 GLN 101 - H GLY 421 far 0 90 0 - 6.8-25.1 HB3 GLU 125 - H GLY 421 far 0 100 0 - 8.4-27.1 HB2 LEU 93 - H GLY 421 far 0 100 0 - 8.4-25.1 HB3 GLU 113 - H GLY 421 far 0 90 0 - 8.9-21.3 HB2 LEU 93 - H GLY 121 far 0 100 0 - 9.6-15.2 Violated in 3 structures by 0.08 A. Peak 1319 from n15no.peaks (1.86, 7.97, 105.36 ppm; 4.60 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 4.1-4.7 1326/592=88, 3.0/1318=61...(10) HG LEU 96 - H GLY 121 far 0 98 0 - 6.2-11.1 HG LEU 96 - H GLY 421 far 0 98 0 - 8.1-19.5 QB ALA 61 - H GLY 421 far 0 63 0 - 8.2-15.5 QB ALA 61 - H GLY 121 far 0 63 0 - 9.7-12.1 Violated in 3 structures by 0.02 A. Peak 1320 from n15no.peaks (1.52, 7.97, 105.36 ppm; 5.50 A increased from 4.75 A): 1 out of 4 assignments used, quality = 0.85: QB ALA 117 + H GLY 121 OK 85 100 100 85 4.4-5.4 1490/1495=63, 1487/1493=59 HB2 LEU 96 - H GLY 421 far 0 65 0 - 8.0-20.9 HB2 LEU 96 - H GLY 121 far 0 65 0 - 8.1-12.4 QB ALA 117 - H GLY 421 far 0 100 0 - 8.4-18.2 Violated in 0 structures by 0.00 A. Peak 1321 from n15no.peaks (1.11, 7.97, 105.36 ppm; 5.39 A increased from 5.07 A): 1 out of 1 assignment used, quality = 0.82: QG1 VAL 119 + H GLY 121 OK 82 83 100 99 4.2-5.5 4.3/597=83, 3.2/621=80...(5) Violated in 2 structures by 0.01 A. Peak 1322 from n15no.peaks (0.89, 7.97, 105.36 ppm; 4.96 A increased from 4.18 A): 4 out of 13 assignments used, quality = 0.90: QD1 LEU 122 + H GLY 121 OK 78 78 100 100 3.6-4.9 2.1/1318=79, 3.1/1319=72...(9) QD2 LEU 118 + H GLY 121 OK 26 73 40 87 5.0-6.1 4.0/619=72, 3.1/3909=36 QQG VAL 104 + H GLY 121 OK 22 85 38 68 4.2-6.7 3585/617=42...(5) QG2 ILE 100 + H GLY 121 OK 21 98 28 78 4.3-6.5 1610/1321=57...(3) QD1 ILE 100 - H GLY 121 poor 19 97 20 - 4.8-7.6 QD2 LEU 122 - H GLY 121 far 9 76 13 - 5.3-5.9 QD1 ILE 100 - H GLY 421 far 2 97 3 - 5.4-14.9 QD2 LEU 122 - H GLY 421 far 0 76 0 - 7.4-21.1 HB3 LEU 96 - H GLY 121 far 0 60 0 - 7.4-11.3 HB3 LEU 96 - H GLY 421 far 0 60 0 - 8.1-19.2 QG2 ILE 100 - H GLY 421 far 0 98 0 - 8.4-16.6 QQG VAL 104 - H GLY 421 far 0 85 0 - 8.6-17.5 QD1 LEU 122 - H GLY 421 far 0 78 0 - 9.0-19.3 Violated in 0 structures by 0.00 A. Peak 1323 from n15no.peaks (2.73, 7.64, 120.60 ppm; 5.50 A increased from 4.85 A): 1 out of 3 assignments used, quality = 0.94: HB3 ASP 120 + H LEU 122 OK 94 95 100 100 4.6-5.7 3.0/614=87, 4.3/592=85...(4) HG2 GLN 64 - H LEU 422 far 0 99 0 - 8.4-23.8 HB3 ASP 120 - H LEU 422 far 0 95 0 - 9.8-21.1 Violated in 5 structures by 0.04 A. Peak 1324 from n15no.peaks (1.93, 7.64, 120.60 ppm; 3.06 A increased from 2.88 A): 1 out of 8 assignments used, quality = 0.96: HG LEU 122 + H LEU 122 OK 96 99 98 99 2.4-3.2 3.0/1326=51, 3988=51...(15) HB3 GLU 125 - H LEU 122 far 0 99 0 - 4.2-11.4 HB3 ARG 103 - H LEU 122 far 0 97 0 - 4.8-7.6 HG LEU 118 - H LEU 122 far 0 99 0 - 6.5-7.8 HB3 GLU 113 - H LEU 422 far 0 98 0 - 7.5-22.9 HB3 GLN 101 - H LEU 422 far 0 76 0 - 8.2-24.2 HB3 GLU 125 - H LEU 422 far 0 99 0 - 9.4-26.8 HB2 LEU 93 - H LEU 122 far 0 100 0 - 9.9-15.2 Violated in 2 structures by 0.06 A. Peak 1326 from n15no.peaks (1.86, 7.64, 120.60 ppm; 2.90 A): 1 out of 4 assignments used, quality = 0.87: HB2 LEU 122 + H LEU 122 OK 87 89 100 98 2.2-2.5 3986=44, 3.0/1324=43...(19) HG LEU 96 - H LEU 122 far 0 98 0 - 5.9-10.9 QB ALA 61 - H LEU 422 far 0 63 0 - 9.6-16.8 QB ALA 61 - H LEU 122 far 0 63 0 - 10.0-12.6 Violated in 0 structures by 0.00 A. Peak 1327 from n15no.peaks (1.58, 7.64, 120.60 ppm; 3.81 A increased from 3.20 A): 1 out of 4 assignments used, quality = 0.98: HB3 LEU 122 + H LEU 122 OK 98 98 100 100 3.5-3.6 1.8/1326=94, 4.0=85...(16) HG12 ILE 100 - H LEU 122 far 5 100 5 - 3.8-8.9 QB ALA 63 - H LEU 422 far 0 60 0 - 7.6-19.9 HG12 ILE 100 - H LEU 422 far 0 100 0 - 9.6-19.5 Violated in 0 structures by 0.00 A. Peak 1328 from n15no.peaks (1.09, 7.64, 120.60 ppm; 5.50 A increased from 4.72 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 119 + H LEU 122 OK 100 100 100 100 4.8-5.4 3958/616=94, 2.1/3978=87...(6) Violated in 4 structures by 0.01 A. Peak 1329 from n15no.peaks (0.88, 7.64, 120.60 ppm; 3.69 A increased from 3.10 A): 2 out of 8 assignments used, quality = 1.00: QD1 LEU 122 + H LEU 122 OK 99 99 100 100 2.0-3.6 3995=95, 2.1/1324=82...(19) QD2 LEU 122 + H LEU 122 OK 93 98 95 100 3.8-4.3 2.1/1324=82, 2.1/3995=69...(16) QG2 ILE 100 - H LEU 122 far 9 76 13 - 2.8-5.8 QD1 ILE 100 - H LEU 122 far 5 100 5 - 3.5-6.7 QQG VAL 104 - H LEU 122 far 5 100 5 - 4.0-6.3 QD1 ILE 100 - H LEU 422 far 0 100 0 - 7.3-14.3 QD2 LEU 122 - H LEU 422 far 0 98 0 - 9.1-21.8 QQG VAL 104 - H LEU 422 far 0 100 0 - 9.6-17.0 Violated in 0 structures by 0.00 A. Peak 1330 from n15no.peaks (4.75, 8.00, 120.99 ppm; 3.89 A): 0 out of 2 assignments used, quality = 0.00: HA PRO 97 - H ARG 424 far 0 87 0 - 8.4-22.6 HA PRO 97 - H ARG 124 far 0 87 0 - 8.9-15.2 Violated in 20 structures by 8.06 A. Peak 1331 from n15no.peaks (4.74, 8.25, 123.25 ppm; 3.44 A): 0 out of 0 assignments used, quality = 0.00: Peak 1332 from n15no.peaks (2.32, 8.25, 123.25 ppm; 4.20 A): 1 out of 4 assignments used, quality = 0.94: QG GLU 125 + H GLU 125 OK 94 96 100 99 2.3-4.2 4.4=86, 2.5/1334=83, 4.4/606=39 QG GLU 99 - H GLU 125 poor 20 78 25 - 2.3-10.6 HB2 PRO 126 - H GLU 125 far 0 100 0 - 5.8-7.6 QB GLN 107 - H GLU 425 far 0 89 0 - 9.0-27.9 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 6 assignments used, quality = 1.00: HB2 GLU 125 + H GLU 125 OK 100 100 100 100 2.9-4.0 3.8=100 QG PRO 126 - H GLU 125 far 15 100 15 - 4.3-6.1 QB GLU 99 - H GLU 125 far 9 87 10 - 2.8-11.9 HB3 PRO 97 - H GLU 125 far 0 60 0 - 8.9-17.4 QB GLU 99 - H GLU 425 far 0 87 0 - 9.9-22.0 HB2 GLN 101 - H GLU 125 far 0 99 0 - 10.0-16.7 Violated in 5 structures by 0.02 A. Peak 1334 from n15no.peaks (1.93, 8.25, 123.25 ppm; 3.39 A): 1 out of 4 assignments used, quality = 0.88: HB3 GLU 125 + H GLU 125 OK 88 99 100 90 2.1-3.2 3.8=72, 2.5/1332=43...(4) HB3 ARG 103 - H GLU 125 far 0 97 0 - 4.9-11.5 HG LEU 122 - H GLU 125 far 0 99 0 - 5.2-9.0 HB3 GLU 113 - H GLU 425 far 0 98 0 - 7.8-29.7 Violated in 0 structures by 0.00 A. Peak 1335 from n15no.peaks (1.68, 8.25, 123.25 ppm; 4.56 A): 1 out of 1 assignment used, quality = 1.00: QG ARG 124 + H GLU 125 OK 100 100 100 100 2.0-4.6 4.3=100 Violated in 2 structures by 0.01 A. Peak 1336 from n15no.peaks (1.82, 8.25, 123.25 ppm; 4.45 A increased from 4.19 A): 1 out of 5 assignments used, quality = 0.71: HB3 ARG 124 + H GLU 125 OK 71 71 100 100 1.7-4.4 4.3=100 HG2 ARG 103 - H GLU 125 far 12 98 13 - 3.8-9.4 HG2 ARG 123 - H GLU 125 far 2 100 3 - 2.7-9.4 HB2 LEU 122 - H GLU 125 far 2 73 3 - 4.7-9.3 HB ILE 100 - H GLU 125 far 0 98 0 - 8.2-13.4 Violated in 0 structures by 0.00 A. Peak 1337 from n15no.peaks (1.93, 8.00, 120.99 ppm; 4.49 A increased from 3.78 A): 2 out of 5 assignments used, quality = 0.75: HB3 GLU 125 + H ARG 124 OK 59 99 93 65 3.3-5.9 1334/589=65 HG LEU 122 + H ARG 124 OK 39 99 43 92 3.7-6.0 2.1/3079=77, 3989/591=45...(4) HB3 ARG 103 - H ARG 124 poor 6 97 25 27 4.0-9.0 3556/3079=18...(3) HB3 GLU 113 - H ARG 424 far 0 98 0 - 5.1-26.5 HB3 GLN 101 - H ARG 124 far 0 76 0 - 9.2-15.0 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 2.6-3.8 4.0=81, 2.5/1339=55...(8) HG2 ARG 103 - H ARG 124 poor 16 78 20 - 2.1-7.8 HG2 ARG 123 - H ARG 124 far 7 97 8 - 4.1-5.9 HB ILE 100 - H ARG 124 far 0 100 0 - 6.2-10.8 HB3 GLU 53 - H ARG 424 far 0 83 0 - 8.6-23.8 HG3 PRO 112 - H ARG 424 far 0 97 0 - 9.8-24.8 Violated in 3 structures by 0.00 A. Peak 1339 from n15no.peaks (1.70, 8.00, 120.99 ppm; 4.20 A increased from 3.95 A): 1 out of 1 assignment used, quality = 0.80: QG ARG 124 + H ARG 124 OK 80 81 100 100 2.3-4.2 4.4=89, 2.5/1338=75...(7) Violated in 1 structures by 0.00 A. Peak 1340 from n15no.peaks (0.88, 8.00, 120.99 ppm; 5.10 A): 2 out of 5 assignments used, quality = 0.99: QD2 LEU 122 + H ARG 124 OK 98 98 100 100 1.8-4.6 3079=95, 4039/4.0=78...(7) QD1 LEU 122 + H ARG 124 OK 65 99 68 98 3.6-6.0 2.1/3079=91, 5.0/591=60...(6) QG2 ILE 100 - H ARG 124 poor 19 76 25 - 3.9-7.8 QD1 ILE 100 - H ARG 124 poor 18 100 30 60 3.6-7.7 3484/3.6=57, 1302/609=8 QQG VAL 104 - H ARG 124 far 0 100 0 - 5.9-9.2 Violated in 0 structures by 0.00 A. Peak 1341 from n15no.peaks (-0.65, 7.34, 117.18 ppm; 5.50 A increased from 4.94 A): 1 out of 1 assignment used, quality = 0.94: QD2 LEU 73 + H TRP 72 OK 94 95 100 100 4.9-5.6 1789/315=81, 2.1/283=68...(11) Violated in 3 structures by 0.01 A. Peak 1342 from n15no.peaks (0.81, 7.26, 110.68 ppm; 4.77 A): 1 out of 3 assignments used, quality = 0.90: QD2 LEU 93 + HE21 GLN 105 OK 90 90 100 99 2.0-4.9 2.1/1224=78, 1231/1.7=66...(9) QD1 LEU 89 - HE21 GLN 105 far 0 100 0 - 6.7-13.0 QD1 LEU 89 - HE21 GLN 405 far 0 100 0 - 7.9-22.9 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 13 assignments used, quality = 0.87: HB3 GLU 53 + H GLU 54 OK 69 70 100 98 2.2-4.4 4.7=79, 3.0/721=75...(7) HB2 LEU 45 + H ARG 44 OK 57 83 78 88 4.6-5.1 685/124=63, 665/127=41...(4) HB3 GLU 53 - H GLU 354 far 2 70 3 - 3.2-13.1 HB3 GLU 41 - H ARG 44 far 0 83 0 - 4.9-5.9 QB ARG 48 - H ARG 44 far 0 99 0 - 5.9-7.6 HG3 ARG 123 - H GLU 54 far 0 55 0 - 5.9-12.4 HG3 ARG 123 - H GLU 354 far 0 55 0 - 6.5-17.6 HB2 LEU 62 - H GLU 354 far 0 55 0 - 6.8-18.6 QB LEU 84 - H GLU 354 far 0 62 0 - 8.9-24.9 HB3 ARG 124 - H GLU 54 far 0 55 0 - 9.4-16.9 QE MET 83 - H ARG 44 far 0 100 0 - 9.8-10.9 QE MET 83 - H ARG 344 far 0 100 0 - 10.0-25.9 QB LEU 84 - H ARG 344 far 0 83 0 - 10.0-24.0 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 14 assignments used, quality = 0.78: QG GLU 54 + H GLU 54 OK 78 82 100 95 1.5-3.6 101/2.9=73, 4.4=69...(6) HG2 PRO 97 - H GLU 54 poor 14 63 23 - 3.3-9.3 HG2 PRO 58 - H GLU 354 far 4 81 5 - 3.2-12.7 HB2 GLN 64 - H GLU 354 far 2 65 3 - 2.5-20.3 QG GLU 54 - H GLU 354 far 0 82 0 - 5.4-11.0 HG2 PRO 40 - H ARG 44 far 0 100 0 - 6.3-7.5 HB VAL 119 - H GLU 354 far 0 81 0 - 6.4-15.9 HG2 PRO 97 - H GLU 354 far 0 63 0 - 6.8-16.4 HB VAL 119 - H GLU 54 far 0 81 0 - 7.1-10.8 HG2 PRO 58 - H GLU 54 far 0 81 0 - 8.0-10.4 HB2 PRO 38 - H ARG 44 far 0 100 0 - 8.3-10.1 HG3 GLU 85 - H ARG 344 far 0 99 0 - 8.7-32.0 HG3 GLU 67 - H GLU 354 far 0 76 0 - 8.8-25.6 HG3 GLU 67 - H ARG 44 far 0 97 0 - 9.3-11.3 Violated in 0 structures by 0.00 A. Peak 1345 from n15no.peaks (7.39, 9.93, 118.12 ppm; 5.27 A increased from 4.68 A): 1 out of 5 assignments used, quality = 0.65: QE PHE 47 + HE ARG 48 OK 65 71 93 99 2.4-5.0 1982/2.5=76, 1988/3.0=64...(5) H GLU 67 - HE ARG 348 poor 20 99 20 - 2.9-24.5 HH2 TRP 72 - HE ARG 48 far 17 100 18 - 4.2-8.1 HZ2 TRP 72 - HE ARG 48 far 0 60 0 - 6.4-10.5 QE PHE 47 - HE ARG 348 far 0 71 0 - 7.8-22.4 Violated in 0 structures by 0.00 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 2 83 3 - 4.7-7.3 HD1 TRP 72 - HE ARG 48 far 0 76 0 - 8.6-13.9 H LEU 86 - HE ARG 48 far 0 97 0 - 9.0-12.2 HZ PHE 47 - HE ARG 348 far 0 83 0 - 9.9-24.8 Violated in 20 structures by 1.58 A. Peak 1347 from n15no.peaks (2.84, 9.93, 118.12 ppm; 4.35 A): 1 out of 1 assignment used, quality = 1.00: QD ARG 48 + HE ARG 48 OK 100 100 100 100 2.2-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 1348 from n15no.peaks (1.63, 9.93, 118.12 ppm; 4.33 A): 1 out of 9 assignments used, quality = 0.97: QG ARG 48 + HE ARG 48 OK 97 97 100 100 2.1-3.1 3.0=100 HG LEU 45 - HE ARG 48 far 5 95 5 - 4.3-11.0 QB ALA 95 - HE ARG 48 far 0 90 0 - 5.8-10.0 HG2 LYS 80 - HE ARG 348 far 0 99 0 - 6.0-29.8 QB ALA 43 - HE ARG 48 far 0 85 0 - 6.1-10.4 QB ALA 95 - HE ARG 348 far 0 90 0 - 6.8-17.7 QG ARG 46 - HE ARG 48 far 0 85 0 - 7.4-11.5 QB ALA 43 - HE ARG 348 far 0 85 0 - 8.6-26.2 Violated in 0 structures by 0.00 A. Peak 1349 from n15no.peaks (1.78, 9.93, 118.12 ppm; 4.71 A): 1 out of 11 assignments used, quality = 1.00: QB ARG 48 + HE ARG 48 OK 100 100 100 100 1.8-3.9 4.0=100 HB2 LEU 45 - HE ARG 48 far 0 78 0 - 5.4-10.8 QB LEU 84 - HE ARG 348 far 0 78 0 - 5.9-23.2 HB3 GLU 41 - HE ARG 48 far 0 87 0 - 6.3-14.8 HB2 LEU 62 - HE ARG 348 far 0 71 0 - 7.0-21.1 HG3 PRO 109 - HE ARG 48 far 0 60 0 - 7.9-16.2 HG LEU 86 - HE ARG 48 far 0 63 0 - 8.0-12.5 HB2 LEU 86 - HE ARG 48 far 0 95 0 - 8.1-12.6 QE MET 83 - HE ARG 348 far 0 100 0 - 8.3-26.0 QB LEU 84 - HE ARG 48 far 0 78 0 - 9.2-12.1 HB3 ARG 74 - HE ARG 348 far 0 83 0 - 10.0-31.5 Violated in 0 structures by 0.00 A. Peak 1350 from n15no.peaks (3.83, 9.93, 118.12 ppm; 5.30 A): 1 out of 6 assignments used, quality = 1.00: HA ARG 48 + HE ARG 48 OK 100 100 100 100 2.0-5.4 1185/2.5=95, 6.3=59...(5) HD3 PRO 112 - HE ARG 348 far 2 65 3 - 5.5-24.4 HA2 GLY 110 - HE ARG 48 far 0 93 0 - 7.1-17.7 HD3 PRO 112 - HE ARG 48 far 0 65 0 - 7.3-12.8 HA2 GLY 110 - HE ARG 348 far 0 93 0 - 7.4-31.1 HA GLU 81 - HE ARG 348 far 0 100 0 - 8.9-29.5 Violated in 1 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 - 8.1-9.4 Violated in 0 structures by 0.00 A. Peak 3 from c13no.peaks (2.04, 4.52, 63.85 ppm; 3.50 A increased from 3.11 A): 1 out of 2 assignments used, quality = 1.00: * QG PRO 38 + HA PRO 38 OK 100 100 100 100 3.5-3.5 3.5=100 HB2 GLU 41 - HA PRO 38 far 0 99 0 - 4.9-9.8 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 - 7.0-10.5 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 2 assignments used, quality = 1.00: * QD PRO 38 + HB2 PRO 38 OK 100 100 100 100 2.9-2.9 2.9=100 HA GLN 82 - HB2 PRO 338 far 0 71 0 - 8.4-39.8 Violated in 0 structures by 0.00 A. Peak 9 from c13no.peaks (4.69, 4.69, 65.94 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 40 + HA PRO 40 OK 100 100 - 100 Peak 10 from c13no.peaks (2.74, 4.69, 65.94 ppm; 4.99 A): 2 out of 3 assignments used, quality = 1.00: * QB PRO 40 + HA PRO 40 OK 100 100 100 100 2.2-2.2 2.2=100 HB3 TRP 72 + HA PRO 40 OK 58 65 100 88 3.3-4.3 3.9/51=66, 2633/1631=43...(5) HA ARG 44 - HA PRO 40 far 0 100 0 - 5.6-6.6 Violated in 0 structures by 0.00 A. Peak 11 from c13no.peaks (2.27, 4.69, 65.94 ppm; 5.50 A): 1 out of 3 assignments used, quality = 1.00: * HG2 PRO 40 + HA PRO 40 OK 100 100 100 100 3.9-4.0 3.8=100 HB2 PRO 38 - HA PRO 40 far 0 100 0 - 7.7-8.4 HG3 GLU 76 - HA PRO 40 far 0 89 0 - 9.5-13.7 Violated in 0 structures by 0.00 A. Peak 12 from c13no.peaks (3.85, 4.69, 65.94 ppm; 4.40 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 40 + HA PRO 40 OK 100 100 100 100 3.6-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 13 from c13no.peaks (3.70, 4.69, 65.94 ppm; 5.42 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 40 + HA PRO 40 OK 100 100 100 100 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 14 from c13no.peaks (4.69, 2.74, 32.29 ppm; 3.63 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 40 + QB PRO 40 OK 100 100 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 15 from c13no.peaks (2.74, 2.74, 32.29 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB PRO 40 + QB PRO 40 OK 100 100 - 100 Peak 16 from c13no.peaks (2.27, 2.74, 32.29 ppm; 2.98 A): 1 out of 4 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 - 8.5-11.9 HB2 PRO 38 - QB PRO 40 far 0 100 0 - 8.6-9.2 HG3 GLU 76 - QB PRO 340 far 0 89 0 - 9.5-30.1 Violated in 0 structures by 0.00 A. Peak 17 from c13no.peaks (3.85, 2.74, 32.29 ppm; 4.74 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 40 + QB PRO 40 OK 100 100 100 100 2.9-3.5 2.9=100 Violated in 0 structures by 0.00 A. Peak 18 from c13no.peaks (3.70, 2.74, 32.29 ppm; 5.00 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 40 + QB PRO 40 OK 100 100 100 100 2.9-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 19 from c13no.peaks (4.47, 4.47, 58.24 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 41 + HA GLU 41 OK 100 100 - 100 Peak 20 from c13no.peaks (2.05, 4.47, 58.24 ppm; 3.98 A): 1 out of 4 assignments used, quality = 1.00: * HB2 GLU 41 + HA GLU 41 OK 100 100 100 100 2.3-2.4 3.0=100 HB3 PRO 38 - HA GLU 41 far 0 63 0 - 7.1-8.7 QG PRO 38 - HA GLU 41 far 0 99 0 - 7.9-8.5 HG LEU 68 - HA GLU 41 far 0 96 0 - 9.2-12.7 Violated in 0 structures by 0.00 A. Peak 21 from c13no.peaks (1.80, 4.47, 58.24 ppm; 3.93 A): 1 out of 7 assignments used, quality = 1.00: * HB3 GLU 41 + HA GLU 41 OK 100 100 100 100 2.4-2.6 3.0=100 QB ARG 48 - HA GLU 41 far 0 95 0 - 6.9-8.9 HG LEU 87 - HA GLU 41 far 0 95 0 - 7.6-11.2 QE MET 83 - HA GLU 341 far 0 78 0 - 8.5-27.8 HB3 ARG 74 - HA GLU 341 far 0 100 0 - 9.2-35.6 HG LEU 86 - HA GLU 41 far 0 97 0 - 9.5-14.1 HG LEU 84 - HA GLU 341 far 0 76 0 - 9.8-31.0 Violated in 0 structures by 0.00 A. Peak 22 from c13no.peaks (2.32, 4.47, 58.24 ppm; 4.42 A increased from 4.16 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLU 41 + HA GLU 41 OK 100 100 100 100 2.3-4.2 4.0=100 HB2 LEU 87 - HA GLU 41 far 0 97 0 - 7.7-9.5 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 2 assignments used, quality = 1.00: * HA GLU 41 + HB2 GLU 41 OK 100 100 100 100 2.3-2.4 3.0=100 HA SER 79 - HB2 GLU 341 far 0 81 0 - 9.8-38.5 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 5 assignments used, quality = 1.00: * HB3 GLU 41 + HB2 GLU 41 OK 100 100 100 100 1.8-1.8 1.8=100 QB ARG 48 - HB2 GLU 41 far 0 95 0 - 8.1-10.6 HB3 ARG 74 - HB2 GLU 341 far 0 100 0 - 8.6-37.1 QE MET 83 - HB2 GLU 341 far 0 78 0 - 8.6-29.3 HG LEU 87 - HB2 GLU 41 far 0 95 0 - 9.7-13.3 Violated in 0 structures by 0.00 A. Peak 26 from c13no.peaks (2.32, 2.05, 29.39 ppm; 2.76 A increased from 2.59 A): 1 out of 2 assignments used, quality = 0.84: * HG2 GLU 41 + HB2 GLU 41 OK 84 100 100 84 2.4-2.7 3.0=77, 734/736=29 HB2 LEU 87 - HB2 GLU 41 far 0 97 0 - 9.4-11.5 Violated in 0 structures by 0.00 A. Peak 27 from c13no.peaks (4.47, 1.80, 29.39 ppm; 3.89 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 41 + HB3 GLU 41 OK 100 100 100 100 2.4-2.6 3.0=100 HA SER 79 - HB3 ARG 74 far 0 70 0 - 8.7-9.8 HA GLU 41 - HB3 ARG 374 far 0 93 0 - 9.2-35.6 Violated in 0 structures by 0.00 A. Peak 28 from c13no.peaks (2.05, 1.80, 29.39 ppm; 2.97 A): 1 out of 5 assignments used, quality = 1.00: * HB2 GLU 41 + HB3 GLU 41 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PRO 38 - HB3 GLU 41 far 0 63 0 - 6.0-8.5 QG PRO 38 - HB3 GLU 41 far 0 99 0 - 6.5-8.8 QG PRO 38 - HB3 ARG 74 far 0 91 0 - 8.4-10.8 HB2 GLU 41 - HB3 ARG 374 far 0 93 0 - 8.6-37.1 Violated in 0 structures by 0.00 A. Peak 29 from c13no.peaks (1.80, 1.80, 29.39 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 41 + HB3 GLU 41 OK 100 100 - 100 HB3 ARG 74 + HB3 ARG 74 OK 93 93 - 100 Peak 30 from c13no.peaks (2.32, 1.80, 29.39 ppm; 3.40 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLU 41 + HB3 GLU 41 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LEU 87 - HB3 GLU 41 far 0 97 0 - 9.8-11.9 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 4 assignments used, quality = 1.00: * QB ALA 42 + HA ALA 42 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 42 - HA ALA 43 far 0 96 0 - 3.7-3.8 QB ALA 55 - HA ALA 343 far 0 91 0 - 9.2-25.9 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 8 assignments used, quality = 1.00: * HA ALA 42 + QB ALA 42 OK 100 100 100 100 2.1-2.1 2.1=100 HA2 GLY 39 - QB ALA 42 far 0 100 0 - 3.6-4.3 HA ALA 43 - QB ALA 42 far 0 96 0 - 3.7-3.8 HA GLU 114 - QB ALA 402 far 0 35 0 - 5.7-25.7 HA LEU 68 - QB ALA 42 far 0 99 0 - 6.9-8.5 HA GLU 85 - QB ALA 402 far 0 57 0 - 7.0-26.1 HA LEU 96 - QB ALA 102 far 0 64 0 - 7.9-9.1 HA GLU 85 - QB ALA 342 far 0 93 0 - 9.6-26.8 Violated in 0 structures by 0.00 A. Peak 34 from c13no.peaks (1.44, 1.44, 18.36 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB ALA 42 + QB ALA 42 OK 100 100 - 100 QB ALA 102 + QB ALA 102 OK 66 66 - 100 Peak 35 from c13no.peaks (4.05, 4.05, 55.20 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ALA 43 + HA ALA 43 OK 100 100 - 100 HA ALA 42 + HA ALA 42 OK 89 89 - 100 Peak 36 from c13no.peaks (1.61, 4.05, 55.20 ppm; 3.00 A): 1 out of 11 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 0 94 0 - 4.3-6.3 HG LEU 45 - HA ALA 43 far 0 99 0 - 4.6-7.7 QB ALA 43 - HA ALA 42 far 0 96 0 - 5.0-5.0 QG ARG 48 - HA ALA 43 far 0 98 0 - 6.5-9.6 QG ARG 48 - HA ALA 42 far 0 92 0 - 7.6-10.6 QG ARG 74 - HA ALA 43 far 0 76 0 - 8.1-10.3 HG2 LYS 80 - HA ALA 343 far 0 95 0 - 9.2-29.1 QG ARG 66 - HA ALA 343 far 0 87 0 - 9.7-22.7 QG ARG 74 - HA ALA 42 far 0 68 0 - 9.8-12.3 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 5 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 14 83 38 46 2.9-4.0 3.7/1528=26, 196/1633=23, ~197=4 HA ALA 42 - QB ALA 43 far 0 96 0 - 5.0-5.0 HA2 GLY 39 - QB ALA 43 far 0 92 0 - 5.8-7.0 HA GLU 85 - QB ALA 343 far 0 68 0 - 8.5-22.3 Violated in 0 structures by 0.00 A. Peak 38 from c13no.peaks (1.61, 1.61, 18.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 43 + QB ALA 43 OK 100 100 - 100 Peak 39 from c13no.peaks (2.73, 2.73, 60.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 44 + HA ARG 44 OK 100 100 - 100 Peak 40 from c13no.peaks (1.76, 1.76, 42.19 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 LEU 45 + HB2 LEU 45 OK 100 100 - 100 HB2 LEU 62 + HB2 LEU 62 OK 100 100 - 100 Peak 41 from c13no.peaks (1.39, 1.76, 42.19 ppm; 2.87 A): 2 out of 7 assignments used, quality = 1.00: * HB3 LEU 45 + HB2 LEU 45 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 62 + HB2 LEU 62 OK 97 100 100 98 2.2-2.8 3.0=91, 884/883=38...(7) QB ALA 115 - HB2 LEU 62 far 0 91 0 - 4.1-9.5 HG LEU 62 - HB2 LEU 362 far 0 100 0 - 4.5-8.1 HB3 LEU 93 - HB2 LEU 62 far 0 80 0 - 5.4-13.6 HB3 LEU 93 - HB2 LEU 362 far 0 80 0 - 5.9-20.2 QB ALA 115 - HB2 LEU 362 far 0 91 0 - 6.9-13.4 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 10 assignments used, quality = 1.00: * HG LEU 45 + HB2 LEU 45 OK 100 100 100 100 2.3-3.0 3.0=100 QB ALA 95 - HB2 LEU 362 lone 1 100 40 2 1.9-13.3 QG ARG 66 - HB2 LEU 62 far 0 73 0 - 4.1-7.1 QG ARG 48 - HB2 LEU 45 far 0 100 0 - 4.6-7.4 QB ALA 95 - HB2 LEU 62 far 0 100 0 - 4.8-7.9 QB ALA 43 - HB2 LEU 45 far 0 99 0 - 5.3-5.9 QG ARG 48 - HB2 LEU 362 far 0 100 0 - 6.6-19.8 QG ARG 66 - HB2 LEU 362 far 0 73 0 - 7.3-11.3 QG ARG 66 - HB2 LEU 345 far 0 73 0 - 8.8-23.9 QG ARG 74 - HB2 LEU 345 far 0 60 0 - 10.0-34.0 Violated in 0 structures by 0.00 A. Peak 45 from c13no.peaks (1.76, 1.39, 42.19 ppm; 2.98 A): 1 out of 6 assignments used, quality = 1.00: * HB2 LEU 45 + HB3 LEU 45 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 89 - HB3 LEU 345 far 0 73 0 - 4.1-33.5 QB ARG 48 - HB3 LEU 45 far 0 65 0 - 4.5-6.4 HB2 LEU 86 - HB3 LEU 345 far 0 98 0 - 7.3-35.4 HG2 ARG 70 - HB3 LEU 345 far 0 97 0 - 7.6-33.5 QD LYS 80 - HB3 LEU 345 far 0 93 0 - 9.8-28.9 Violated in 0 structures by 0.00 A. Peak 46 from c13no.peaks (1.39, 1.39, 42.19 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 45 + HB3 LEU 45 OK 100 100 - 100 Peak 47 from c13no.peaks (1.61, 1.39, 42.19 ppm; 3.40 A): 1 out of 5 assignments used, quality = 1.00: * HG LEU 45 + HB3 LEU 45 OK 100 100 100 100 2.2-3.0 3.0=100 QG ARG 48 - HB3 LEU 45 far 2 100 3 - 4.0-6.8 QB ALA 43 - HB3 LEU 45 far 0 99 0 - 6.5-7.0 QG ARG 66 - HB3 LEU 345 far 0 73 0 - 8.3-24.1 QG ARG 74 - HB3 LEU 345 far 0 60 0 - 9.6-34.3 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 16 assignments used, quality = 1.00: * QB ARG 46 + HA ARG 46 OK 100 100 100 100 2.1-2.5 2.5=100 HB3 GLU 113 - HA GLN 59 far 0 56 0 - 3.8-10.4 HB3 GLU 81 - HA ARG 346 far 0 92 0 - 4.4-32.2 HB3 PRO 112 - HA GLN 59 far 0 47 0 - 4.4-8.0 HB3 PRO 112 - HA GLN 359 far 0 47 0 - 6.6-12.6 HB2 LEU 65 - HA GLN 59 far 0 39 0 - 6.7-9.5 HG LEU 118 - HA GLN 59 far 0 53 0 - 7.1-11.1 HB2 LEU 93 - HA GLN 359 far 0 56 0 - 7.1-20.5 HB2 LEU 93 - HA GLN 59 far 0 56 0 - 7.7-13.1 HB2 LEU 65 - HA GLN 359 far 0 39 0 - 7.8-13.0 HB3 GLU 113 - HA GLN 359 far 0 56 0 - 8.7-14.5 HB3 GLN 101 - HA GLN 359 far 0 33 0 - 8.8-22.4 HB2 LEU 65 - HA ARG 46 far 0 78 0 - 8.9-12.3 HG LEU 118 - HA GLN 359 far 0 53 0 - 9.4-18.6 HB3 PRO 112 - HA ARG 346 far 0 90 0 - 9.6-24.1 HG LEU 122 - HA GLN 59 far 0 53 0 - 9.9-15.0 Violated in 0 structures by 0.00 A. Peak 52 from c13no.peaks (1.65, 3.98, 60.00 ppm; 3.51 A): 1 out of 5 assignments used, quality = 1.00: * QG ARG 46 + HA ARG 46 OK 100 100 100 100 2.0-3.0 3.3=100 QG ARG 48 - HA ARG 46 far 2 60 3 - 3.4-7.1 HB3 MET 83 - HA ARG 346 far 0 89 0 - 8.8-31.8 HG2 LYS 80 - HA ARG 346 far 0 71 0 - 9.1-29.9 QG ARG 48 - HA GLN 359 far 0 28 0 - 9.6-20.7 Violated in 0 structures by 0.00 A. Peak 53 from c13no.peaks (3.25, 3.98, 60.00 ppm; 4.25 A): 1 out of 8 assignments used, quality = 1.00: * QD ARG 46 + HA ARG 46 OK 100 100 100 100 1.8-3.7 1170=100, 661/2.9=69...(5) HD3 PRO 97 - HA GLN 359 far 2 44 5 - 4.4-18.2 HB2 PHE 47 - HA ARG 46 far 0 85 0 - 5.8-6.3 HB2 PHE 50 - HA GLN 359 far 0 57 0 - 5.8-17.2 HB2 PHE 50 - HA ARG 46 far 0 100 0 - 6.0-8.8 HD3 PRO 97 - HA GLN 59 far 0 44 0 - 7.3-11.9 HB2 PHE 50 - HA GLN 59 far 0 57 0 - 9.4-11.9 QD ARG 103 - HA GLN 59 far 0 53 0 - 9.5-16.3 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 2.1-2.5 2.5=100 HA GLN 82 - QB ARG 346 far 8 63 13 - 2.3-28.9 HA ILE 100 - HB3 ARG 103 poor 6 29 23 - 2.4-5.3 QA GLY 127 - HB3 ARG 103 far 0 54 0 - 5.1-14.7 HB3 SER 79 - QB ARG 346 far 0 90 0 - 5.3-29.5 QA GLY 106 - HB3 ARG 103 far 0 30 0 - 5.5-7.2 QA GLY 121 - HB3 ARG 103 far 0 61 0 - 5.8-9.0 HA GLN 71 - QB ARG 46 far 0 100 0 - 7.2-9.6 HA GLN 105 - HB3 ARG 103 far 0 59 0 - 7.4-8.4 HA GLN 91 - QB ARG 46 far 0 97 0 - 8.9-11.0 HB3 SER 111 - QB ARG 346 far 0 95 0 - 8.9-25.2 QA GLY 127 - QB ARG 346 far 0 95 0 - 9.1-32.9 HA PRO 112 - HB3 ARG 103 far 0 62 0 - 9.4-15.9 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 6 assignments used, quality = 1.00: * QG ARG 46 + QB ARG 46 OK 100 100 100 100 1.9-2.0 2.1=100 QG ARG 48 - QB ARG 46 far 0 60 0 - 4.9-7.5 HB3 MET 83 - QB ARG 346 far 0 89 0 - 6.9-27.5 HG2 LYS 80 - QB ARG 346 far 0 71 0 - 7.0-25.2 QG ARG 48 - QB ARG 346 far 0 60 0 - 9.0-26.5 Violated in 0 structures by 0.00 A. Peak 57 from c13no.peaks (3.25, 1.92, 30.92 ppm; 3.38 A): 2 out of 7 assignments used, quality = 1.00: * QD ARG 46 + QB ARG 46 OK 100 100 100 100 1.9-2.3 2.3=100 QD ARG 103 + HB3 ARG 103 OK 57 57 100 99 1.9-3.4 3.4=99 HB2 PHE 47 - QB ARG 46 far 0 85 0 - 4.3-4.7 HB2 PHE 50 - QB ARG 46 far 0 100 0 - 5.2-8.6 HD3 PRO 97 - HB3 ARG 103 far 0 47 0 - 7.0-10.8 HD2 ARG 70 - QB ARG 46 far 0 68 0 - 8.2-11.3 HD2 ARG 108 - HB3 ARG 103 far 0 49 0 - 9.4-14.3 Violated in 0 structures by 0.00 A. Peak 58 from c13no.peaks (4.43, 4.43, 60.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PHE 47 + HA PHE 47 OK 100 100 - 100 Peak 59 from c13no.peaks (3.27, 4.43, 60.22 ppm; 5.37 A): 2 out of 3 assignments used, quality = 1.00: * HB2 PHE 47 + HA PHE 47 OK 100 100 100 100 2.2-2.3 3.0=100 HB2 PHE 50 + HA PHE 47 OK 61 93 80 81 2.7-6.1 2014/2379=58, 2013/2486=56 QD ARG 46 - HA PHE 47 far 6 85 8 - 2.8-6.6 Violated in 0 structures by 0.00 A. Peak 60 from c13no.peaks (3.04, 4.43, 60.22 ppm; 4.88 A): 1 out of 4 assignments used, quality = 1.00: * HB3 PHE 47 + HA PHE 47 OK 100 100 100 100 2.9-3.0 3.0=100 HD3 ARG 66 - HA PHE 347 far 2 100 3 - 4.5-21.5 HB3 PHE 92 - HA PHE 47 far 0 90 0 - 8.8-11.9 HD3 ARG 66 - HA PHE 47 far 0 100 0 - 9.2-12.0 Violated in 0 structures by 0.00 A. Peak 61 from c13no.peaks (4.43, 3.27, 39.68 ppm; 4.96 A): 1 out of 1 assignment used, quality = 1.00: * HA PHE 47 + HB2 PHE 47 OK 100 100 100 100 2.2-2.3 3.0=100 Violated in 0 structures by 0.00 A. Peak 62 from c13no.peaks (3.27, 3.27, 39.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 47 + HB2 PHE 47 OK 100 100 - 100 Peak 63 from c13no.peaks (3.04, 3.27, 39.68 ppm; 5.04 A): 1 out of 4 assignments used, quality = 1.00: * HB3 PHE 47 + HB2 PHE 47 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 ARG 66 - HB2 PHE 347 far 7 100 8 - 4.0-21.0 HD3 ARG 66 - HB2 PHE 47 far 0 100 0 - 9.0-11.5 HB3 PHE 92 - HB2 PHE 47 far 0 90 0 - 9.9-12.3 Violated in 0 structures by 0.00 A. Peak 64 from c13no.peaks (4.43, 3.04, 39.68 ppm; 4.74 A): 1 out of 4 assignments used, quality = 1.00: * HA PHE 47 + HB3 PHE 47 OK 100 100 100 100 2.9-3.0 3.0=100 HA PHE 47 - HB3 PHE 92 far 0 67 0 - 8.8-11.9 HA3 GLY 57 - HB3 PHE 392 far 0 65 0 - 9.5-16.0 HA3 GLY 57 - HB3 PHE 92 far 0 65 0 - 9.8-13.0 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 6 assignments used, quality = 1.00: * HB2 PHE 47 + HB3 PHE 47 OK 100 100 100 100 1.8-1.8 1.8=100 QD ARG 46 - HB3 PHE 47 far 2 85 3 - 4.3-6.7 HB2 PHE 50 - HB3 PHE 92 far 1 57 3 - 4.6-9.6 HB2 PHE 50 - HB3 PHE 47 far 0 93 0 - 5.6-8.2 HB2 PHE 50 - HB3 PHE 392 far 0 57 0 - 7.0-18.1 HB2 PHE 47 - HB3 PHE 92 far 0 67 0 - 9.9-12.3 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 6 assignments used, quality = 1.00: * HB2 CYS 49 + HA CYS 49 OK 100 100 100 100 2.3-2.8 2.9=100 HB2 PHE 92 - HA CYS 349 far 2 81 3 - 4.9-21.8 HB3 PHE 92 - HA CYS 349 far 0 57 0 - 5.4-22.6 HD2 ARG 66 - HA CYS 349 far 0 99 0 - 7.1-26.2 HB3 PHE 92 - HA CYS 49 far 0 57 0 - 8.9-12.6 HE2 LYS 80 - HA CYS 349 far 0 100 0 - 9.7-32.3 Violated in 0 structures by 0.00 A. Peak 69 from c13no.peaks (2.88, 4.53, 58.87 ppm; 3.48 A): 1 out of 2 assignments used, quality = 1.00: * HB3 CYS 49 + HA CYS 49 OK 100 100 100 100 2.3-3.0 2.9=100 HB3 HIS 51 - HA CYS 49 far 0 98 0 - 5.1-7.0 Violated in 0 structures by 0.00 A. Peak 70 from c13no.peaks (4.53, 3.08, 27.44 ppm; 3.86 A): 1 out of 1 assignment used, quality = 1.00: * HA CYS 49 + HB2 CYS 49 OK 100 100 100 100 2.3-2.8 2.9=100 Violated in 0 structures by 0.00 A. Peak 71 from c13no.peaks (3.08, 3.08, 27.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 CYS 49 + HB2 CYS 49 OK 100 100 - 100 Peak 72 from c13no.peaks (2.88, 3.08, 27.44 ppm; 3.09 A): 1 out of 2 assignments used, quality = 1.00: * HB3 CYS 49 + HB2 CYS 49 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 HIS 51 - HB2 CYS 49 far 0 98 0 - 5.6-8.3 Violated in 0 structures by 0.00 A. Peak 73 from c13no.peaks (4.53, 2.88, 27.44 ppm; 4.05 A): 1 out of 1 assignment used, quality = 1.00: * HA CYS 49 + HB3 CYS 49 OK 100 100 100 100 2.3-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 75 from c13no.peaks (2.88, 2.88, 27.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 CYS 49 + HB3 CYS 49 OK 100 100 - 100 Peak 76 from c13no.peaks (4.14, 4.14, 60.10 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA PHE 50 + HA PHE 50 OK 100 100 - 100 HA GLU 99 + HA GLU 99 OK 80 80 - 100 Peak 77 from c13no.peaks (3.26, 4.14, 60.10 ppm; 3.93 A): 1 out of 7 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 lone 1 74 43 3 3.0-7.5 1963/2031=2 HB2 PHE 47 - HA PHE 50 far 0 93 0 - 6.3-8.4 HD3 PRO 97 - HA GLU 99 far 0 58 0 - 6.6-8.0 QD ARG 46 - HA PHE 50 far 0 100 0 - 7.2-9.5 HD3 PRO 97 - HA PHE 50 far 0 76 0 - 8.6-14.5 HB2 PHE 50 - HA PHE 350 far 0 100 0 - 9.2-21.8 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 2.3-3.0 3.0=100 HB2 CYS 69 - HA PHE 350 far 0 95 0 - 8.1-26.6 HB3 PHE 50 - HA PHE 350 far 0 100 0 - 9.3-22.7 Violated in 0 structures by 0.00 A. Peak 79 from c13no.peaks (4.14, 3.26, 40.84 ppm; 4.14 A): 1 out of 6 assignments used, quality = 1.00: * HA PHE 50 + HB2 PHE 50 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 PRO 112 - HB2 PHE 350 far 5 99 5 - 4.1-21.3 HA GLN 64 - HB2 PHE 50 far 0 81 0 - 5.0-9.1 HA GLN 64 - HB2 PHE 350 far 0 81 0 - 5.7-18.9 HD2 PRO 112 - HB2 PHE 50 far 0 99 0 - 8.7-14.2 HA PHE 50 - HB2 PHE 350 far 0 100 0 - 9.2-21.8 Violated in 0 structures by 0.00 A. Peak 80 from c13no.peaks (3.26, 3.26, 40.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 50 + HB2 PHE 50 OK 100 100 - 100 Peak 81 from c13no.peaks (2.61, 3.26, 40.84 ppm; 3.51 A): 1 out of 3 assignments used, quality = 1.00: * HB3 PHE 50 + HB2 PHE 50 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 CYS 69 - HB2 PHE 50 far 0 95 0 - 9.0-12.2 HB3 PHE 50 - HB2 PHE 350 far 0 100 0 - 9.6-20.9 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 6 assignments used, quality = 1.00: * HA PHE 50 + HB3 PHE 50 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 PRO 112 - HB3 PHE 350 far 2 99 3 - 4.5-21.1 HA GLN 64 - HB3 PHE 50 far 0 81 0 - 5.3-8.8 HA GLN 64 - HB3 PHE 350 far 0 81 0 - 6.2-19.9 HD2 PRO 112 - HB3 PHE 50 far 0 99 0 - 8.4-14.5 HA PHE 50 - HB3 PHE 350 far 0 100 0 - 9.3-22.7 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 5 assignments used, quality = 1.00: * HB2 PHE 50 + HB3 PHE 50 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PHE 47 - HB3 PHE 50 far 0 93 0 - 5.4-7.7 QD ARG 46 - HB3 PHE 50 far 0 100 0 - 7.8-10.4 HD3 PRO 97 - HB3 PHE 50 far 0 76 0 - 8.7-14.3 HB2 PHE 50 - HB3 PHE 350 far 0 100 0 - 9.6-20.9 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 2.2-3.0 3.0=100 HB2 HIS 51 - HA HIS 351 far 0 100 0 - 8.4-21.4 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 2.2-3.0 3.0=100 HA HIS 51 - HB2 HIS 351 far 0 100 0 - 8.4-21.4 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 9 assignments used, quality = 1.00: * QB TYR 52 + HA TYR 52 OK 100 100 100 100 2.2-2.2 2.5=100 HB2 ASP 120 - HA TYR 352 far 0 83 0 - 4.7-13.3 QB TYR 52 - HA TYR 352 far 0 100 0 - 5.1-10.2 HB2 ASP 120 - HA GLN 364 far 0 51 0 - 5.6-21.6 QB TYR 52 - HA GLN 64 far 0 71 0 - 6.3-11.4 HB2 ASP 120 - HA GLU 114 far 0 50 0 - 7.5-9.4 QB TYR 52 - HA GLN 364 far 0 71 0 - 7.7-15.5 HB2 ASP 120 - HA TYR 52 far 0 83 0 - 8.9-14.2 QB TYR 52 - HA GLU 414 far 0 69 0 - 9.9-17.4 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 10 assignments used, quality = 1.00: * HA TYR 52 + QB TYR 52 OK 100 100 100 100 2.2-2.2 2.5=100 HD2 PRO 58 - QB TYR 352 poor 11 97 23 49 3.1-10.4 846/847=15, ~2161=14...(7) HD2 PRO 58 - QB TYR 52 far 7 97 8 - 4.4-7.5 HA ALA 63 - QB TYR 352 far 3 100 3 - 4.1-15.4 HA TYR 52 - QB TYR 352 far 0 100 0 - 5.1-10.2 HA GLN 64 - QB TYR 52 far 0 85 0 - 6.3-11.4 HA ALA 63 - QB TYR 52 far 0 100 0 - 6.9-10.8 HA GLN 64 - QB TYR 352 far 0 85 0 - 7.7-15.5 HA GLU 85 - QB TYR 352 far 0 63 0 - 8.6-19.4 HA GLU 114 - QB TYR 352 far 0 93 0 - 9.9-17.4 Violated in 0 structures by 0.00 A. Peak 92 from c13no.peaks (2.78, 2.78, 39.76 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB TYR 52 + QB TYR 52 OK 100 100 - 100 Peak 93 from c13no.peaks (4.23, 4.23, 55.13 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLU 53 + HA GLU 53 OK 100 100 - 100 HA ALA 117 + HA ALA 117 OK 96 96 - 100 Peak 94 from c13no.peaks (1.97, 4.23, 55.13 ppm; 3.52 A): 1 out of 23 assignments used, quality = 1.00: * HB2 GLU 53 + HA GLU 53 OK 100 100 100 100 2.2-2.9 3.0=100 HB3 GLN 101 - HA ALA 417 far 4 72 5 - 3.7-24.7 HB3 PRO 98 - HA ALA 417 far 0 89 0 - 4.3-27.4 HB2 LEU 65 - HA GLU 353 far 0 65 0 - 5.5-22.7 QB ARG 123 - HA GLU 353 far 0 100 0 - 5.5-17.6 HB2 GLU 53 - HA GLU 353 far 0 100 0 - 5.9-14.6 HG LEU 93 - HA ALA 417 far 0 72 0 - 6.5-23.9 QB ARG 123 - HA ALA 417 far 0 99 0 - 6.6-19.2 HB VAL 104 - HA ALA 117 far 0 96 0 - 6.8-9.6 HB2 PRO 109 - HA ALA 117 far 0 85 0 - 7.2-8.4 HB3 PRO 98 - HA GLU 53 far 0 92 0 - 7.5-15.6 HB3 GLN 101 - HA GLU 53 far 0 76 0 - 7.7-14.0 HB2 LEU 65 - HA ALA 417 far 0 62 0 - 7.7-17.7 QB ARG 123 - HA ALA 117 far 0 99 0 - 8.1-9.3 HB2 ARG 103 - HA ALA 117 far 0 75 0 - 8.2-12.2 HB2 GLU 53 - HA ALA 417 far 0 99 0 - 8.2-18.1 QB ARG 123 - HA GLU 53 far 0 100 0 - 8.5-12.6 HB2 ARG 103 - HA ALA 417 far 0 75 0 - 8.6-24.9 QB ARG 70 - HA GLU 353 far 0 100 0 - 9.3-27.5 QG PRO 75 - HA GLU 353 far 0 95 0 - 9.6-28.7 HB VAL 104 - HA GLU 53 far 0 99 0 - 9.6-15.8 HB VAL 104 - HA ALA 417 far 0 96 0 - 9.6-22.2 HG LEU 93 - HA ALA 117 far 0 72 0 - 9.7-12.4 Violated in 0 structures by 0.00 A. Peak 95 from c13no.peaks (2.15, 4.23, 55.13 ppm; 3.50 A): 1 out of 18 assignments used, quality = 1.00: * QG GLU 53 + HA GLU 53 OK 100 100 100 100 2.2-3.3 3.3=100 QG GLU 53 - HA GLU 353 far 2 100 3 - 3.4-12.6 HB3 GLN 64 - HA ALA 417 far 2 95 3 - 3.8-20.2 HB2 GLU 60 - HA GLU 353 far 2 71 3 - 4.1-13.6 HB2 GLU 60 - HA GLU 53 far 0 71 0 - 4.3-9.7 HB2 GLU 60 - HA ALA 417 far 0 67 0 - 4.6-18.8 HB3 GLN 64 - HA GLU 353 far 0 97 0 - 5.5-20.8 QB GLU 67 - HA GLU 353 far 0 60 0 - 5.5-22.5 QB GLU 67 - HA ALA 417 far 0 57 0 - 5.6-20.8 HB2 LEU 118 - HA ALA 117 far 0 54 0 - 5.8-6.5 QG GLU 90 - HA ALA 417 far 0 94 0 - 6.3-23.4 HB2 GLU 60 - HA ALA 117 far 0 67 0 - 7.3-13.7 QG GLU 53 - HA ALA 417 far 0 98 0 - 7.6-15.4 HB2 LEU 68 - HA ALA 417 far 0 93 0 - 8.9-23.8 HB2 LEU 68 - HA GLU 353 far 0 96 0 - 9.0-27.4 HB3 GLN 64 - HA GLU 53 far 0 97 0 - 9.2-13.5 QB GLU 85 - HA GLU 353 far 0 63 0 - 9.4-24.6 QG GLU 53 - HA ALA 117 far 0 98 0 - 9.5-16.3 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 11 assignments used, quality = 0.99: * HA GLU 53 + QG GLU 53 OK 99 100 100 99 2.2-3.3 3.3=90, 3.0/2093=48...(10) HA GLU 60 - QG GLU 53 far 5 97 5 - 3.6-9.7 HA GLU 53 - QG GLU 353 far 3 100 3 - 3.4-12.6 HA THR 56 - QG GLU 353 far 0 83 0 - 4.1-13.7 HA2 GLY 57 - QG GLU 353 far 0 71 0 - 4.5-13.4 HA GLU 60 - QG GLU 353 far 0 97 0 - 4.5-14.4 HA THR 56 - QG GLU 53 far 0 83 0 - 4.6-7.2 HA2 GLY 57 - QG GLU 53 far 0 71 0 - 4.9-8.3 HA GLU 67 - QG GLU 353 far 0 81 0 - 6.4-24.1 HA ALA 117 - QG GLU 353 far 0 99 0 - 7.6-15.4 HA ALA 117 - QG GLU 53 far 0 99 0 - 9.5-16.3 Violated in 1 structures by 0.01 A. Peak 97 from c13no.peaks (1.97, 2.15, 36.37 ppm; 2.60 A): 1 out of 12 assignments used, quality = 1.00: * HB2 GLU 53 + QG GLU 53 OK 100 100 100 100 2.2-2.5 2.5=100 QB ARG 123 - QG GLU 353 far 3 100 3 - 2.5-17.5 HB2 LEU 65 - QG GLU 353 far 2 65 3 - 3.1-19.9 HB2 GLU 53 - QG GLU 353 far 0 100 0 - 3.8-13.1 HB2 LEU 65 - QG GLU 53 far 0 65 0 - 6.9-13.5 HB3 PRO 98 - QG GLU 53 far 0 92 0 - 7.5-16.8 QG PRO 75 - QG GLU 353 far 0 95 0 - 7.6-25.4 HB3 PRO 126 - QG GLU 353 far 0 99 0 - 7.9-27.7 QB ARG 70 - QG GLU 353 far 0 100 0 - 8.6-24.5 HB3 GLN 101 - QG GLU 53 far 0 76 0 - 8.7-14.7 QB ARG 123 - QG GLU 53 far 0 100 0 - 9.1-13.3 HB2 ARG 103 - QG GLU 353 far 0 78 0 - 9.9-20.9 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 12 assignments used, quality = 1.00: * QB GLU 54 + HA GLU 54 OK 100 100 100 100 2.2-2.5 2.5=100 QB GLU 54 - HA GLU 354 far 5 100 5 - 3.0-11.4 HB3 PRO 97 - HA GLU 354 far 4 89 5 - 3.3-16.1 HB3 GLU 60 - HA GLU 354 far 0 95 0 - 4.0-15.0 HB3 PRO 97 - HA GLU 54 far 0 89 0 - 4.3-10.3 HB3 GLU 60 - HA GLU 54 far 0 95 0 - 5.2-11.0 QB GLU 99 - HA GLU 54 far 0 63 0 - 5.8-11.7 QB GLU 99 - HA GLU 354 far 0 63 0 - 5.8-17.9 HB3 PRO 98 - HA GLU 354 far 0 60 0 - 7.5-22.7 HG LEU 68 - HA GLU 354 far 0 78 0 - 9.3-23.6 HB2 ARG 103 - HA GLU 54 far 0 78 0 - 9.3-14.6 HB3 PRO 98 - HA GLU 54 far 0 60 0 - 9.9-16.2 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 9 assignments used, quality = 0.97: * QG GLU 54 + HA GLU 54 OK 97 100 100 97 2.1-3.2 2188=87, 1344/2.9=38...(8) HG2 PRO 97 - HA GLU 54 far 0 83 0 - 3.8-9.9 HG2 PRO 97 - HA GLU 354 far 0 83 0 - 4.1-16.8 QG GLU 54 - HA GLU 354 far 0 100 0 - 4.2-10.1 HB2 GLN 64 - HA GLU 354 far 0 85 0 - 5.1-18.1 HG2 PRO 58 - HA GLU 354 far 0 100 0 - 5.3-13.6 HB VAL 119 - HA GLU 54 far 0 99 0 - 5.8-9.6 HG2 PRO 58 - HA GLU 54 far 0 100 0 - 5.8-8.1 HB VAL 119 - HA GLU 354 far 0 99 0 - 7.4-16.1 Violated in 1 structures by 0.00 A. Peak 102 from c13no.peaks (3.83, 2.02, 30.20 ppm; 3.34 A): 1 out of 12 assignments used, quality = 1.00: * HA GLU 54 + QB GLU 54 OK 100 100 100 100 2.2-2.5 2.5=100 HA GLU 54 - QB GLU 354 far 5 100 5 - 3.0-11.4 HD2 PRO 97 - QB GLU 54 far 5 95 5 - 3.3-7.5 QA GLY 128 - QB GLU 354 far 2 99 3 - 3.7-24.6 HD3 PRO 98 - QB GLU 354 far 0 100 0 - 3.9-15.8 HD3 PRO 58 - QB GLU 354 far 0 90 0 - 4.1-11.9 QA GLY 128 - QB GLU 54 far 0 99 0 - 4.2-19.5 HD3 PRO 98 - QB GLU 54 far 0 100 0 - 4.9-10.6 HD2 PRO 97 - QB GLU 354 far 0 95 0 - 5.0-12.5 HD3 PRO 58 - QB GLU 54 far 0 90 0 - 5.9-8.1 HD2 PRO 126 - QB GLU 54 far 0 98 0 - 7.4-16.9 HD2 PRO 126 - QB GLU 354 far 0 98 0 - 9.1-23.1 Violated in 0 structures by 0.00 A. Peak 103 from c13no.peaks (2.02, 2.02, 30.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLU 54 + QB GLU 54 OK 100 100 - 100 Peak 104 from c13no.peaks (2.26, 2.02, 30.20 ppm; 2.59 A): 1 out of 11 assignments used, quality = 1.00: * QG GLU 54 + QB GLU 54 OK 100 100 100 100 2.0-2.1 2.1=100 HG2 PRO 97 - QB GLU 54 far 2 83 3 - 2.6-8.4 QG GLU 54 - QB GLU 354 far 0 100 0 - 3.3-10.8 HG2 PRO 97 - QB GLU 354 far 0 83 0 - 4.2-14.2 HG2 PRO 58 - QB GLU 354 far 0 100 0 - 4.5-12.7 HB2 GLN 64 - QB GLU 354 far 0 85 0 - 4.8-18.3 HB VAL 119 - QB GLU 354 far 0 99 0 - 5.0-14.3 HB VAL 119 - QB GLU 54 far 0 99 0 - 5.2-10.2 HG2 PRO 58 - QB GLU 54 far 0 100 0 - 6.9-9.4 HG3 GLU 67 - QB GLU 354 far 0 97 0 - 8.6-22.6 HG3 GLU 114 - QB GLU 354 far 0 99 0 - 9.4-22.1 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 3 assignments used, quality = 1.00: * QB ALA 55 + HA ALA 55 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 55 - HA ALA 355 far 0 100 0 - 3.7-13.7 QB ALA 102 - HA ALA 355 far 0 95 0 - 9.7-22.7 Violated in 0 structures by 0.00 A. Peak 107 from c13no.peaks (4.28, 1.43, 19.52 ppm; 2.60 A): 1 out of 6 assignments used, quality = 1.00: * HA ALA 55 + QB ALA 55 OK 100 100 100 100 2.1-2.1 2.1=100 HB THR 56 - QB ALA 55 far 0 97 0 - 3.5-4.3 HA THR 56 - QB ALA 55 far 0 68 0 - 3.5-4.1 HA ALA 55 - QB ALA 355 far 0 100 0 - 3.7-13.7 HA THR 56 - QB ALA 355 far 0 68 0 - 5.8-12.5 HB THR 56 - QB ALA 355 far 0 97 0 - 7.4-12.0 Violated in 0 structures by 0.00 A. Peak 108 from c13no.peaks (1.43, 1.43, 19.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 55 + QB ALA 55 OK 100 100 - 100 Peak 109 from c13no.peaks (4.25, 4.25, 63.14 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA THR 56 + HA THR 56 OK 100 100 - 100 Peak 110 from c13no.peaks (4.29, 4.25, 63.14 ppm; 2.85 A increased from 2.40 A): 1 out of 7 assignments used, quality = 0.99: * HB THR 56 + HA THR 56 OK 99 100 100 99 2.3-2.8 112=94, 2.1/704=51...(13) HA ALA 55 - HA THR 56 far 0 97 0 - 4.5-4.6 HA ALA 55 - HA THR 356 far 0 97 0 - 5.9-14.1 HA ALA 61 - HA THR 356 far 0 68 0 - 6.1-17.6 HA LEU 122 - HA THR 356 far 0 83 0 - 7.1-26.3 HA ALA 61 - HA THR 56 far 0 68 0 - 7.3-9.8 HB THR 56 - HA THR 356 far 0 100 0 - 7.4-17.4 Violated in 0 structures by 0.00 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 2.3-3.2 3.2=100 QG2 THR 56 - HA THR 356 far 0 100 0 - 6.5-13.5 Violated in 0 structures by 0.00 A. Peak 112 from c13no.peaks (4.25, 4.29, 69.72 ppm; 2.91 A increased from 2.59 A): 1 out of 8 assignments used, quality = 1.00: * HA THR 56 + HB THR 56 OK 100 100 100 100 2.3-2.8 110=100, 704/2.1=53...(13) HA GLU 53 - HB THR 56 far 0 83 0 - 4.3-8.1 HA ALA 55 - HB THR 56 far 0 68 0 - 5.3-5.8 HA GLU 53 - HB THR 356 far 0 83 0 - 5.5-12.5 HA ALA 117 - HB THR 356 far 0 96 0 - 6.5-20.7 HA ALA 55 - HB THR 356 far 0 68 0 - 7.0-15.9 HA THR 56 - HB THR 356 far 0 100 0 - 7.4-17.4 HA ALA 117 - HB THR 56 far 0 96 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 2 assignments used, quality = 1.00: * QG2 THR 56 + HB THR 56 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 THR 56 - HB THR 356 far 0 100 0 - 6.6-13.5 Violated in 0 structures by 0.00 A. Peak 115 from c13no.peaks (4.61, 4.61, 66.09 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 58 + HA PRO 58 OK 100 100 - 100 Peak 116 from c13no.peaks (2.39, 4.61, 66.09 ppm; 4.17 A): 1 out of 8 assignments used, quality = 1.00: * HB2 PRO 58 + HA PRO 58 OK 100 100 100 100 2.3-2.7 2.3=100 HG2 GLU 60 - HA PRO 358 far 5 95 5 - 3.2-13.6 HG2 GLU 60 - HA PRO 58 far 5 95 5 - 3.6-7.7 HG2 GLN 101 - HA PRO 58 far 0 85 0 - 6.7-10.2 HB2 PRO 58 - HA PRO 358 far 0 100 0 - 7.1-12.7 QG GLN 105 - HA PRO 58 far 0 99 0 - 8.8-13.7 HG2 GLN 101 - HA PRO 358 far 0 85 0 - 8.9-16.2 HB2 PRO 98 - HA PRO 358 far 0 99 0 - 9.5-22.1 Violated in 0 structures by 0.00 A. Peak 117 from c13no.peaks (2.07, 4.61, 66.09 ppm; 4.24 A): 1 out of 13 assignments used, quality = 1.00: * HB3 PRO 58 + HA PRO 58 OK 100 100 100 100 2.3-2.7 2.3=100 HG3 PRO 97 - HA PRO 58 far 2 71 3 - 4.5-9.0 HG3 PRO 97 - HA PRO 358 far 0 71 0 - 6.1-15.0 HG3 GLN 101 - HA PRO 58 far 0 78 0 - 6.3-10.1 HB3 PRO 58 - HA PRO 358 far 0 100 0 - 6.5-11.1 HB2 PRO 112 - HA PRO 58 far 0 76 0 - 6.5-10.1 HB2 PRO 112 - HA PRO 358 far 0 76 0 - 7.2-13.2 HB2 GLN 101 - HA PRO 58 far 0 87 0 - 7.4-12.3 HG3 GLN 101 - HA PRO 358 far 0 78 0 - 8.0-16.5 QB GLU 99 - HA PRO 58 far 0 60 0 - 8.2-11.6 HG3 PRO 98 - HA PRO 358 far 0 65 0 - 8.4-21.3 HB2 GLN 101 - HA PRO 358 far 0 87 0 - 9.0-18.9 QB GLU 99 - HA PRO 358 far 0 60 0 - 9.5-17.6 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 5 100 5 - 4.3-12.3 HG3 GLU 113 - HA PRO 58 far 0 60 0 - 8.0-13.3 HG2 PRO 98 - HA PRO 358 far 0 99 0 - 8.8-20.9 HG3 GLU 113 - HA PRO 358 far 0 60 0 - 8.8-15.0 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 - 7.1-12.7 Violated in 0 structures by 0.00 A. Peak 120 from c13no.peaks (2.39, 2.39, 33.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 58 + HB2 PRO 58 OK 100 100 - 100 Peak 121 from c13no.peaks (2.07, 2.39, 33.13 ppm; 3.25 A): 1 out of 14 assignments used, quality = 1.00: * HB3 PRO 58 + HB2 PRO 58 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 PRO 97 - HB2 PRO 358 far 0 71 0 - 5.1-16.7 HG3 PRO 97 - HB2 PRO 58 far 0 71 0 - 5.2-9.3 HG3 GLN 101 - HB2 PRO 58 far 0 78 0 - 5.5-9.9 HB2 PRO 112 - HB2 PRO 58 far 0 76 0 - 5.6-9.9 HB2 GLN 101 - HB2 PRO 58 far 0 87 0 - 6.2-11.7 HG3 GLN 101 - HB2 PRO 358 far 0 78 0 - 6.4-18.7 HB3 PRO 58 - HB2 PRO 358 far 0 100 0 - 7.1-11.3 HB2 GLN 101 - HB2 PRO 358 far 0 87 0 - 7.2-21.1 HB2 PRO 112 - HB2 PRO 358 far 0 76 0 - 7.2-14.2 HG3 PRO 98 - HB2 PRO 358 far 0 65 0 - 7.6-23.4 QB GLU 99 - HB2 PRO 58 far 0 60 0 - 7.6-11.2 QB GLU 99 - HB2 PRO 358 far 0 60 0 - 8.9-19.0 QB GLN 105 - HB2 PRO 58 far 0 83 0 - 9.8-12.9 Violated in 0 structures by 0.00 A. Peak 122 from c13no.peaks (2.26, 2.39, 33.13 ppm; 3.49 A): 2 out of 9 assignments used, quality = 1.00: * HG2 PRO 58 + HB2 PRO 58 OK 100 100 100 100 2.3-3.0 2.3=100 HB VAL 119 + HB2 PRO 58 OK 56 98 58 99 2.0-5.1 2.1/2131=52, 2.1/2133=40...(17) QG GLU 54 - HB2 PRO 58 far 2 100 3 - 3.9-8.7 QG GLU 54 - HB2 PRO 358 far 0 100 0 - 4.7-13.2 HG2 PRO 97 - HB2 PRO 58 far 0 76 0 - 5.0-9.2 HG2 PRO 97 - HB2 PRO 358 far 0 76 0 - 6.6-17.7 HG2 PRO 58 - HB2 PRO 358 far 0 100 0 - 6.8-12.3 HG3 GLU 114 - HB2 PRO 58 far 0 98 0 - 9.2-13.5 HB VAL 119 - HB2 PRO 358 far 0 98 0 - 9.6-15.6 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 - 6.5-11.1 Violated in 0 structures by 0.00 A. Peak 124 from c13no.peaks (2.39, 2.07, 33.13 ppm; 3.19 A): 1 out of 9 assignments used, quality = 1.00: * HB2 PRO 58 + HB3 PRO 58 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLU 60 - HB3 PRO 358 far 0 95 0 - 3.9-15.4 HG2 GLU 60 - HB3 PRO 58 far 0 95 0 - 5.6-9.5 HG2 GLN 101 - HB3 PRO 58 far 0 85 0 - 5.6-9.9 HG2 GLN 101 - HB3 PRO 358 far 0 85 0 - 6.6-17.2 HB2 PRO 58 - HB3 PRO 358 far 0 100 0 - 7.1-11.3 QG GLN 105 - HB3 PRO 58 far 0 99 0 - 8.5-12.8 HB2 PRO 98 - HB3 PRO 358 far 0 99 0 - 8.9-22.6 HG2 GLU 114 - HB3 PRO 58 far 0 100 0 - 9.8-12.6 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 2.3-2.7 2.3=100 HB VAL 119 - HB3 PRO 58 far 15 98 15 - 2.5-5.4 QG GLU 54 - HB3 PRO 358 far 2 100 3 - 3.7-13.9 QG GLU 54 - HB3 PRO 58 far 0 100 0 - 4.7-10.0 HG2 PRO 97 - HB3 PRO 58 far 0 76 0 - 5.4-10.1 HG2 PRO 97 - HB3 PRO 358 far 0 76 0 - 5.8-16.4 HG2 PRO 58 - HB3 PRO 358 far 0 100 0 - 6.3-12.1 HG3 GLU 114 - HB3 PRO 58 far 0 98 0 - 9.1-12.3 HB VAL 119 - HB3 PRO 358 far 0 98 0 - 9.3-13.8 HB2 GLN 64 - HB3 PRO 358 far 0 78 0 - 9.4-17.2 HB2 GLN 64 - HB3 PRO 58 far 0 78 0 - 9.5-12.3 Violated in 0 structures by 0.00 A. Peak 127 from c13no.peaks (3.96, 3.96, 60.16 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLN 59 + HA GLN 59 OK 100 100 - 100 HA ARG 46 + HA ARG 46 OK 34 34 - 100 Peak 128 from c13no.peaks (2.11, 3.96, 60.16 ppm; 3.15 A): 1 out of 19 assignments used, quality = 1.00: * QB GLN 59 + HA GLN 59 OK 100 100 100 100 2.1-2.5 2.5=100 QB GLN 59 - HA GLN 359 far 15 100 15 - 0.9-10.0 QB GLU 85 - HA ARG 346 far 6 50 13 - 1.7-26.7 HB2 GLU 60 - HA GLN 359 far 5 90 5 - 1.1-12.4 HB2 PRO 112 - HA GLN 59 far 0 96 0 - 4.3-7.1 HG3 PRO 97 - HA GLN 359 far 0 97 0 - 5.0-19.6 HB2 GLU 60 - HA GLN 59 far 0 90 0 - 5.1-6.0 HB2 PRO 112 - HA GLN 359 far 0 96 0 - 5.8-11.7 QB GLU 67 - HA ARG 346 far 0 52 0 - 6.6-25.7 QB GLU 114 - HA GLN 59 far 0 100 0 - 6.7-11.5 QG GLU 90 - HA ARG 346 far 0 27 0 - 7.5-27.4 QB GLU 67 - HA ARG 46 far 0 52 0 - 8.4-11.7 HG3 PRO 97 - HA GLN 59 far 0 97 0 - 8.6-13.5 HB2 LEU 118 - HA GLN 59 far 0 97 0 - 8.7-12.5 QB GLU 67 - HA GLN 359 far 0 96 0 - 8.7-16.6 QB GLU 67 - HA GLN 59 far 0 96 0 - 8.8-11.7 HG2 PRO 109 - HA GLN 59 far 0 100 0 - 9.0-12.8 QB GLU 85 - HA GLN 59 far 0 95 0 - 9.2-12.0 QG GLU 90 - HA GLN 359 far 0 57 0 - 9.6-19.9 Violated in 0 structures by 0.00 A. Peak 129 from c13no.peaks (2.50, 3.96, 60.16 ppm; 4.16 A increased from 3.70 A): 1 out of 8 assignments used, quality = 1.00: * HG2 GLN 59 + HA GLN 59 OK 100 100 100 100 2.1-4.1 3.8=100 HG2 GLN 59 - HA GLN 359 far 13 100 13 - 2.7-11.4 HG3 GLN 64 - HA GLN 59 far 0 83 0 - 6.0-9.7 HG3 GLN 64 - HA GLN 359 far 0 83 0 - 7.2-14.3 HG3 GLN 64 - HA ARG 346 far 0 41 0 - 8.0-25.7 HG3 GLN 64 - HA ARG 46 far 0 41 0 - 9.2-13.3 HB3 CYS 69 - HA ARG 46 far 0 56 0 - 10.0-12.1 HB3 CYS 69 - HA ARG 346 far 0 56 0 - 10.0-30.8 Violated in 0 structures by 0.00 A. Peak 130 from c13no.peaks (3.96, 2.11, 27.41 ppm; 3.14 A): 1 out of 12 assignments used, quality = 1.00: * HA GLN 59 + QB GLN 59 OK 100 100 100 100 2.1-2.5 2.5=100 HA GLN 59 - QB GLN 359 far 15 100 15 - 0.9-10.0 HA PRO 112 - QB GLN 359 far 0 73 0 - 5.3-14.6 HA PRO 112 - QB GLN 59 far 0 73 0 - 5.6-9.3 HA GLN 91 - QB GLN 359 far 0 93 0 - 6.0-18.7 HA ALA 115 - QB GLN 59 far 0 85 0 - 6.2-11.4 HA LEU 89 - QB GLN 359 far 0 83 0 - 6.7-16.2 HA ALA 115 - QB GLN 359 far 0 85 0 - 7.0-18.7 QA GLY 121 - QB GLN 59 far 0 81 0 - 7.5-12.1 HA LEU 89 - QB GLN 59 far 0 83 0 - 7.6-11.3 QA GLY 121 - QB GLN 359 far 0 81 0 - 9.1-17.8 HA GLN 105 - QB GLN 359 far 0 87 0 - 9.3-23.6 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 2.1-2.4 2.5=100 HG2 GLN 59 - QB GLN 359 far 5 100 5 - 3.0-10.3 HG3 GLN 64 - QB GLN 359 far 0 83 0 - 4.8-13.7 HG3 GLN 64 - QB GLN 59 far 0 83 0 - 5.5-9.2 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 32 assignments used, quality = 1.00: * HB2 GLU 60 + HA GLU 60 OK 99 100 100 99 2.5-3.0 3.0=88, 2250/3.0=40...(13) QB GLU 67 + HA GLU 67 OK 90 90 100 100 2.1-2.2 2.5=100 QB GLN 59 - HA GLU 60 far 0 90 0 - 3.5-4.2 QG GLU 53 - HA GLU 60 far 0 65 0 - 3.6-9.7 QB GLN 59 - HA GLU 360 far 0 90 0 - 3.8-12.5 HB2 GLU 60 - HA GLU 360 far 0 100 0 - 4.3-12.2 HB3 GLN 64 - HA GLU 60 far 0 92 0 - 4.3-7.9 HB2 PRO 112 - HA GLU 360 far 0 63 0 - 4.4-13.1 QG GLU 53 - HA GLU 360 far 0 65 0 - 4.5-14.4 HB3 GLN 64 - HA GLU 367 far 0 79 0 - 5.7-23.6 QB GLN 71 - HA GLU 67 far 0 79 0 - 6.0-7.5 HG3 PRO 97 - HA GLU 360 far 0 68 0 - 6.1-20.5 HB3 GLN 64 - HA GLU 67 far 0 79 0 - 6.2-8.2 QG GLU 53 - HA GLU 367 far 0 54 0 - 6.4-24.1 QB GLU 67 - HA GLU 360 far 0 100 0 - 6.8-17.7 QB GLU 114 - HA GLU 367 far 0 84 0 - 6.9-22.5 QB GLU 67 - HA GLU 60 far 0 100 0 - 7.0-9.6 HB2 LEU 118 - HA GLU 360 far 0 100 0 - 7.3-21.7 QG GLU 90 - HA GLU 367 far 0 81 0 - 7.4-23.0 HB2 PRO 112 - HA GLU 60 far 0 63 0 - 7.7-10.9 HB2 GLU 60 - HA GLU 367 far 0 91 0 - 7.7-21.5 HB3 GLN 64 - HA GLU 360 far 0 92 0 - 8.0-17.6 QB GLU 114 - HA GLU 360 far 0 96 0 - 8.0-19.0 QB GLU 67 - HA GLU 367 far 0 90 0 - 8.5-21.2 QB GLN 59 - HA GLU 367 far 0 78 0 - 8.7-19.3 QB GLU 85 - HA GLU 67 far 0 91 0 - 9.2-11.4 HB2 PRO 112 - HA GLU 367 far 0 52 0 - 9.3-17.7 HG2 PRO 109 - HA GLU 360 far 0 83 0 - 9.4-21.6 QB GLN 59 - HA GLU 67 far 0 78 0 - 9.5-13.4 HG3 PRO 97 - HA GLU 60 far 0 68 0 - 9.5-15.3 QB GLU 85 - HA GLU 367 far 0 91 0 - 9.6-21.4 QB GLU 85 - HA GLU 360 far 0 100 0 - 9.9-19.2 Violated in 0 structures by 0.00 A. Peak 135 from c13no.peaks (2.41, 4.22, 59.32 ppm; 3.49 A): 1 out of 10 assignments used, quality = 1.00: * HG2 GLU 60 + HA GLU 60 OK 100 100 100 100 2.3-3.5 2227=100, 2245/3.0=38...(12) HB2 PRO 58 - HA GLU 360 far 7 95 8 - 2.7-14.8 HG2 GLU 81 - HA GLU 367 far 0 85 0 - 5.2-22.3 HG2 GLU 60 - HA GLU 367 far 0 91 0 - 6.0-21.0 HG2 GLU 60 - HA GLU 360 far 0 100 0 - 6.3-14.3 HB2 PRO 58 - HA GLU 60 far 0 95 0 - 7.3-9.2 HG2 GLU 114 - HA GLU 367 far 0 78 0 - 7.6-25.4 HG2 GLU 114 - HA GLU 360 far 0 90 0 - 8.4-21.1 HG2 GLU 81 - HA GLU 360 far 0 97 0 - 8.9-22.9 HG2 GLU 85 - HA GLU 367 far 0 78 0 - 9.2-26.4 Violated in 1 structures by 0.00 A. Peak 136 from c13no.peaks (4.22, 2.12, 29.34 ppm; 2.96 A): 2 out of 24 assignments used, quality = 1.00: * HA GLU 60 + HB2 GLU 60 OK 100 100 100 100 2.5-3.0 3.0=96, 3.0/2250=43...(12) HA GLU 67 + QB GLU 67 OK 93 93 100 100 2.1-2.2 2.5=100 HA2 GLY 57 - HB2 GLU 60 far 9 92 10 - 2.7-5.8 HA2 GLY 57 - HB2 GLU 360 far 5 92 5 - 3.0-15.7 HA ALA 117 - HB3 GLN 364 far 0 43 0 - 3.8-20.2 HA GLU 53 - HB2 GLU 360 far 0 97 0 - 4.1-13.6 HA GLU 60 - HB2 GLU 360 far 0 100 0 - 4.3-12.2 HA GLU 53 - HB2 GLU 60 far 0 97 0 - 4.3-9.7 HA GLU 60 - HB3 GLN 64 far 0 56 0 - 4.3-7.9 HA ALA 117 - HB2 GLU 360 far 0 87 0 - 4.6-18.8 HA GLU 53 - HB3 GLN 364 far 0 52 0 - 5.5-20.8 HA GLU 53 - QB GLU 367 far 0 94 0 - 5.5-22.5 HA ALA 117 - QB GLU 367 far 0 82 0 - 5.6-20.8 HA GLU 67 - HB3 GLN 364 far 0 51 0 - 5.7-23.6 HA GLU 67 - HB3 GLN 64 far 0 51 0 - 6.2-8.2 HA GLU 60 - QB GLU 367 far 0 98 0 - 6.8-17.7 HA GLU 60 - QB GLU 67 far 0 98 0 - 7.0-9.6 HA2 GLY 57 - HB3 GLN 364 far 0 47 0 - 7.1-21.3 HA ALA 117 - HB2 GLU 60 far 0 87 0 - 7.3-13.7 HA GLU 67 - HB2 GLU 360 far 0 97 0 - 7.7-21.5 HA2 GLY 57 - QB GLU 367 far 0 87 0 - 7.8-20.5 HA GLU 60 - HB3 GLN 364 far 0 56 0 - 8.0-17.6 HA GLU 67 - QB GLU 367 far 0 93 0 - 8.5-21.2 HA GLU 53 - HB3 GLN 64 far 0 52 0 - 9.2-13.5 Violated in 0 structures by 0.00 A. Peak 137 from c13no.peaks (2.12, 2.12, 29.34 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 GLU 60 + HB2 GLU 60 OK 100 100 - 100 QB GLU 67 + QB GLU 67 OK 97 97 - 100 HB3 GLN 64 + HB3 GLN 64 OK 47 47 - 100 Peak 138 from c13no.peaks (2.41, 2.12, 29.34 ppm; 3.09 A increased from 2.74 A): 1 out of 16 assignments used, quality = 1.00: * HG2 GLU 60 + HB2 GLU 60 OK 100 100 100 100 2.5-3.0 3.0=100 HG2 GLU 81 - QB GLU 367 far 2 93 3 - 3.7-20.0 HG2 GLU 81 - HB3 GLN 364 far 1 51 3 - 3.0-23.3 HG2 GLU 60 - HB3 GLN 64 far 0 56 0 - 4.1-6.9 HB2 PRO 58 - HB2 GLU 360 far 0 95 0 - 4.3-14.3 HG2 GLU 60 - QB GLU 367 far 0 98 0 - 4.7-17.6 HG2 GLU 60 - HB2 GLU 360 far 0 100 0 - 5.1-14.2 HG2 GLU 114 - QB GLU 367 far 0 86 0 - 5.5-22.0 HB2 PRO 58 - HB2 GLU 60 far 0 95 0 - 6.1-7.8 HG2 GLU 60 - HB3 GLN 364 far 0 56 0 - 6.5-17.3 HG2 GLU 60 - QB GLU 67 far 0 98 0 - 7.2-9.8 HG2 GLU 85 - QB GLU 367 far 0 86 0 - 7.5-23.3 HG2 GLU 114 - HB3 GLN 364 far 0 45 0 - 7.6-24.2 HG2 GLU 85 - HB3 GLN 364 far 0 45 0 - 7.6-24.1 HG2 GLU 81 - HB2 GLU 360 far 0 97 0 - 9.8-23.3 HB2 PRO 58 - HB3 GLN 64 far 0 49 0 - 9.9-13.7 Violated in 0 structures by 0.00 A. Peak 139 from c13no.peaks (4.32, 4.32, 55.69 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA ALA 61 + HA ALA 61 OK 100 100 - 100 HA GLN 107 + HA GLN 107 OK 91 91 - 100 HA ARG 108 + HA ARG 108 OK 75 75 - 100 Peak 140 from c13no.peaks (1.89, 4.32, 55.69 ppm; 2.89 A): 1 out of 15 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 3 100 3 - 2.8-10.3 HG LEU 96 - HA ALA 61 far 0 85 0 - 5.1-10.4 HB3 PRO 109 - HA ARG 108 far 0 72 0 - 5.5-5.9 HB3 ARG 103 - HA GLN 107 far 0 69 0 - 6.4-9.6 HB3 PRO 112 - HA ALA 61 far 0 92 0 - 6.6-9.6 HB3 GLU 113 - HA ALA 361 far 0 71 0 - 6.7-15.7 HB3 PRO 109 - HA GLN 107 far 0 94 0 - 7.2-8.3 HB2 LYS 80 - HA ALA 361 far 0 83 0 - 7.3-20.9 HB3 GLU 113 - HA ARG 408 far 0 46 0 - 7.3-27.3 HB3 PRO 112 - HA ALA 361 far 0 92 0 - 8.0-12.6 HB3 GLU 113 - HA ALA 61 far 0 71 0 - 8.4-14.7 HG LEU 96 - HA ALA 361 far 0 85 0 - 9.0-12.9 HB3 ARG 103 - HA ARG 108 far 0 49 0 - 9.4-11.5 HB3 GLU 113 - HA GLN 407 far 0 64 0 - 10.0-28.0 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 - 2.8-10.3 HB THR 56 - QB ALA 61 far 0 68 0 - 4.7-7.9 HB THR 56 - QB ALA 361 far 0 68 0 - 5.0-11.7 HB2 SER 111 - QB ALA 61 far 0 99 0 - 7.2-11.2 HA ARG 123 - QB ALA 61 far 0 97 0 - 9.3-13.9 Violated in 0 structures by 0.00 A. Peak 142 from c13no.peaks (1.89, 1.89, 19.36 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 61 + QB ALA 61 OK 100 100 - 100 Peak 143 from c13no.peaks (3.78, 3.78, 58.45 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA LEU 62 + HA LEU 62 OK 100 100 - 100 HA LEU 45 + HA LEU 45 OK 66 66 - 100 Peak 144 from c13no.peaks (1.75, 3.78, 58.45 ppm; 3.38 A): 2 out of 16 assignments used, quality = 1.00: * HB2 LEU 62 + HA LEU 62 OK 100 100 100 100 2.6-3.0 3.0=100 HB2 LEU 45 + HA LEU 45 OK 82 82 100 100 2.8-3.0 3.0=100 HB2 LEU 62 - HA LEU 362 far 3 100 3 - 3.7-8.3 HG LEU 89 - HA LEU 345 far 2 60 3 - 3.9-31.6 HG2 ARG 70 - HA LEU 345 far 0 79 0 - 5.5-31.4 QB LEU 84 - HA LEU 62 far 0 100 0 - 6.3-8.2 HG LEU 89 - HA LEU 62 far 0 81 0 - 6.8-10.4 QD LYS 80 - HA LEU 362 far 0 97 0 - 7.0-15.3 QD LYS 80 - HA LEU 345 far 0 76 0 - 7.8-27.4 HG LEU 89 - HA LEU 362 far 0 81 0 - 8.1-17.1 QD LYS 80 - HA LEU 62 far 0 97 0 - 8.6-13.1 HB2 LEU 86 - HA LEU 345 far 0 75 0 - 8.8-33.2 QB LEU 84 - HA LEU 362 far 0 100 0 - 9.0-13.0 HG3 PRO 109 - HA LEU 62 far 0 100 0 - 9.2-13.9 QB LEU 84 - HA LEU 345 far 0 82 0 - 9.2-25.7 QE MET 83 - HA LEU 345 far 0 60 0 - 9.8-28.1 Violated in 0 structures by 0.00 A. Peak 145 from c13no.peaks (1.39, 3.78, 58.45 ppm; 3.38 A): 2 out of 8 assignments used, quality = 0.99: * HG LEU 62 + HA LEU 62 OK 95 100 95 100 2.3-4.1 3.7=79, 2.1/779=70...(18) HB3 LEU 45 + HA LEU 45 OK 82 82 100 100 2.2-2.6 3.0=100 HG LEU 62 - HA LEU 362 far 0 100 0 - 5.2-8.8 QB ALA 115 - HA LEU 62 far 0 96 0 - 5.5-8.8 HB3 LEU 93 - HA LEU 62 far 0 73 0 - 5.9-11.8 HB3 LEU 93 - HA LEU 362 far 0 73 0 - 6.3-18.1 QB ALA 115 - HA LEU 362 far 0 96 0 - 8.6-12.5 QB ALA 115 - HA LEU 345 far 0 75 0 - 9.5-24.4 Violated in 0 structures by 0.00 A. Peak 146 from c13no.peaks (0.48, 3.78, 58.45 ppm; 4.19 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 62 + HA LEU 62 OK 100 100 100 100 2.9-3.9 4.0=100 QD1 LEU 62 - HA LEU 362 far 18 100 18 - 3.9-6.0 Violated in 0 structures by 0.00 A. Peak 147 from c13no.peaks (0.29, 3.78, 58.45 ppm; 3.49 A): 1 out of 7 assignments used, quality = 1.00: * QD2 LEU 62 + HA LEU 62 OK 100 100 100 100 1.4-3.1 779=99, 888/2.9=47...(27) HB3 ARG 44 - HA LEU 45 far 14 79 18 - 3.9-4.7 QD2 LEU 62 - HA LEU 362 far 0 100 0 - 4.7-6.8 QD1 LEU 73 - HA LEU 45 far 0 82 0 - 8.5-9.8 QD1 LEU 73 - HA LEU 62 far 0 100 0 - 8.6-10.3 QD2 LEU 62 - HA LEU 345 far 0 83 0 - 8.6-18.8 QD1 LEU 73 - HA LEU 345 far 0 82 0 - 9.8-27.0 Violated in 0 structures by 0.00 A. Peak 148 from c13no.peaks (3.78, 1.75, 42.19 ppm; 3.58 A): 3 out of 16 assignments used, quality = 1.00: * HA LEU 62 + HB2 LEU 62 OK 100 100 100 100 2.6-3.0 3.0=100 HA LEU 45 + HB2 LEU 45 OK 86 86 100 100 2.8-3.0 3.0=100 HA GLU 113 + HB2 LEU 62 OK 29 89 40 82 2.2-8.5 3837/3.1=29, 8156/3.1=19...(11) HA LEU 62 - HB2 LEU 362 far 3 100 3 - 3.7-8.3 HA GLU 113 - HB2 LEU 362 far 0 89 0 - 4.4-11.8 HA3 GLY 94 - HB2 LEU 362 far 0 99 0 - 4.7-20.4 HA LEU 93 - HB2 LEU 62 far 0 60 0 - 5.2-12.2 HA2 GLY 94 - HB2 LEU 362 far 0 73 0 - 5.7-20.9 HD3 PRO 112 - HB2 LEU 62 far 0 71 0 - 5.8-8.6 HA LEU 93 - HB2 LEU 362 far 0 60 0 - 6.2-18.2 HA ARG 66 - HB2 LEU 62 far 0 85 0 - 6.7-9.7 HD3 PRO 112 - HB2 LEU 362 far 0 71 0 - 8.2-12.6 HA VAL 104 - HB2 LEU 62 far 0 90 0 - 8.9-16.6 HA3 GLY 94 - HB2 LEU 62 far 0 99 0 - 8.9-14.4 HA2 GLY 94 - HB2 LEU 62 far 0 73 0 - 9.4-14.7 HA ARG 66 - HB2 LEU 362 far 0 85 0 - 9.6-15.2 Violated in 0 structures by 0.00 A. Peak 149 from c13no.peaks (1.75, 1.75, 42.19 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 LEU 62 + HB2 LEU 62 OK 100 100 - 100 HB2 LEU 45 + HB2 LEU 45 OK 100 100 - 100 Peak 150 from c13no.peaks (1.39, 1.75, 42.19 ppm; 2.87 A): 2 out of 7 assignments used, quality = 1.00: HB3 LEU 45 + HB2 LEU 45 OK 100 100 100 100 1.8-1.8 1.8=100 * HG LEU 62 + HB2 LEU 62 OK 98 100 100 98 2.2-2.8 3.0=91, 884/883=38...(7) QB ALA 115 - HB2 LEU 62 far 0 96 0 - 4.1-9.5 HG LEU 62 - HB2 LEU 362 far 0 100 0 - 4.5-8.1 HB3 LEU 93 - HB2 LEU 62 far 0 73 0 - 5.4-13.6 HB3 LEU 93 - HB2 LEU 362 far 0 73 0 - 5.9-20.2 QB ALA 115 - HB2 LEU 362 far 0 96 0 - 6.9-13.4 Violated in 0 structures by 0.00 A. Peak 151 from c13no.peaks (0.48, 1.75, 42.19 ppm; 3.78 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 62 + HB2 LEU 62 OK 100 100 100 100 1.9-2.4 3.1=100 QD1 LEU 62 - HB2 LEU 362 poor 15 100 20 74 1.9-6.6 2260/3.1=22, 2279/3.0=15...(13) Violated in 0 structures by 0.00 A. Peak 152 from c13no.peaks (0.29, 1.75, 42.19 ppm; 3.90 A): 2 out of 4 assignments used, quality = 1.00: * QD2 LEU 62 + HB2 LEU 62 OK 100 100 100 100 2.8-3.2 3.1=100 QD2 LEU 62 + HB2 LEU 362 OK 27 100 35 77 2.4-7.1 2260/3.1=23, 2284/1.8=17...(13) HB3 ARG 44 - HB2 LEU 45 far 12 98 13 - 4.2-6.1 QD1 LEU 73 - HB2 LEU 45 far 0 99 0 - 9.2-10.3 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 6 assignments used, quality = 1.00: * QB ALA 63 + HA ALA 63 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 117 - HA ALA 363 far 0 65 0 - 3.7-15.8 QB ALA 63 - HA ALA 363 far 0 100 0 - 4.9-11.3 QB ALA 117 - HA ALA 63 far 0 65 0 - 6.2-13.9 HB2 LEU 96 - HA ALA 363 far 0 100 0 - 7.8-21.5 HG3 ARG 70 - HA ALA 63 far 0 81 0 - 9.3-12.5 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 23 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 12 55 73 31 2.2-3.6 577/2.9=21, 2062=13 HA GLU 114 - QB ALA 363 far 5 93 5 - 2.8-16.9 HA TYR 52 - QB ALA 363 far 3 100 3 - 1.6-12.9 HA GLN 64 - QB ALA 417 far 2 48 5 - 3.0-18.2 HA GLN 64 - QB ALA 63 far 0 85 0 - 3.5-3.9 HA ALA 63 - QB ALA 417 far 0 64 0 - 3.7-15.8 HA GLN 64 - QB ALA 363 far 0 85 0 - 4.7-13.6 HA ALA 63 - QB ALA 363 far 0 100 0 - 4.9-11.3 HD2 PRO 58 - QB ALA 363 far 0 97 0 - 5.1-13.8 HD2 PRO 58 - QB ALA 417 far 0 59 0 - 5.1-15.5 HA GLU 85 - QB ALA 363 far 0 63 0 - 6.2-15.4 HA ALA 63 - QB ALA 117 far 0 64 0 - 6.2-13.9 HD2 PRO 58 - QB ALA 117 far 0 59 0 - 6.3-9.2 HA GLU 114 - QB ALA 63 far 0 93 0 - 6.3-14.7 HA TYR 52 - QB ALA 63 far 0 100 0 - 6.4-9.0 HD2 PRO 58 - QB ALA 63 far 0 97 0 - 7.5-10.8 HA TYR 52 - QB ALA 417 far 0 64 0 - 7.9-14.5 HA GLU 85 - QB ALA 63 far 0 63 0 - 8.6-10.3 HA GLU 85 - QB ALA 417 far 0 33 0 - 9.5-18.8 HA TYR 52 - QB ALA 117 far 0 64 0 - 9.6-14.3 HA GLU 85 - QB ALA 117 far 0 33 0 - 9.8-13.6 HA GLN 64 - QB ALA 117 far 0 48 0 - 10.0-16.3 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 21 assignments used, quality = 1.00: * HB2 GLN 64 + HA GLN 64 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 GLU 67 - HA GLN 64 far 2 60 3 - 3.6-4.8 QG GLU 54 - HA TYR 352 far 1 53 3 - 3.0-12.5 QG GLU 54 - HA TYR 52 far 0 53 0 - 4.6-7.3 HG2 PRO 58 - HA TYR 352 far 0 48 0 - 5.0-11.6 HB2 GLN 64 - HA TYR 52 far 0 71 0 - 5.0-9.1 HG3 GLU 114 - HA GLN 364 far 0 95 0 - 5.4-21.6 QG GLU 54 - HA GLN 364 far 0 85 0 - 5.7-19.8 HB2 GLN 64 - HA TYR 352 far 0 71 0 - 6.0-18.0 HG2 PRO 58 - HA TYR 52 far 0 48 0 - 6.8-9.9 HB2 GLN 64 - HA GLN 364 far 0 100 0 - 6.9-19.3 QG GLU 125 - HA TYR 352 far 0 50 0 - 7.1-22.9 HG2 PRO 97 - HA TYR 52 far 0 71 0 - 7.1-10.7 HB VAL 119 - HA TYR 352 far 0 62 0 - 7.6-14.8 HB VAL 119 - HA TYR 52 far 0 62 0 - 8.1-10.9 QG GLU 125 - HA GLN 364 far 0 81 0 - 8.6-28.3 HG3 GLU 85 - HA GLN 364 far 0 73 0 - 8.9-23.5 HG2 PRO 58 - HA GLN 364 far 0 78 0 - 9.4-19.5 HB VAL 119 - HA GLN 364 far 0 95 0 - 9.6-21.6 HB2 LEU 89 - HA TYR 352 far 0 56 0 - 9.8-20.7 HG2 PRO 97 - HA TYR 352 far 0 71 0 - 9.9-15.2 Violated in 0 structures by 0.00 A. Peak 159 from c13no.peaks (2.73, 4.12, 59.24 ppm; 4.01 A increased from 3.56 A): 1 out of 8 assignments used, quality = 1.00: * HG2 GLN 64 + HA GLN 64 OK 100 100 100 100 2.6-4.0 3.6=100 HG2 GLN 64 - HA TYR 52 far 4 71 5 - 4.1-8.2 HB3 ASP 120 - HA TYR 352 far 3 68 5 - 3.1-14.5 HG2 GLN 64 - HA TYR 352 far 2 71 3 - 4.4-16.2 HG2 GLN 64 - HA GLN 364 far 0 100 0 - 5.8-18.6 HB3 ASP 120 - HA GLN 364 far 0 99 0 - 6.3-22.5 HG2 GLN 71 - HA GLN 64 far 0 83 0 - 7.5-9.4 HA ARG 44 - HA GLN 364 far 0 99 0 - 9.5-25.2 Violated in 1 structures by 0.00 A. Peak 160 from c13no.peaks (4.12, 2.28, 29.07 ppm; 3.71 A): 1 out of 11 assignments used, quality = 1.00: * HA GLN 64 + HB2 GLN 64 OK 100 100 100 100 2.3-3.0 3.0=100 HA PHE 50 - HB2 GLN 64 poor 14 81 25 68 3.0-6.2 3.7/275=42, 3.6/786=27 HA ALA 63 - HB2 GLN 364 far 2 85 3 - 2.9-15.4 HA TYR 52 - HB2 GLN 64 far 0 85 0 - 5.0-9.1 HA ALA 63 - HB2 GLN 64 far 0 85 0 - 5.8-6.4 HA TYR 52 - HB2 GLN 364 far 0 85 0 - 6.0-18.0 HA GLN 64 - HB2 GLN 364 far 0 100 0 - 6.9-19.3 HA PHE 50 - HB2 GLN 364 far 0 81 0 - 8.5-20.8 HD2 PRO 58 - HB2 GLN 364 far 0 60 0 - 8.7-20.4 HD2 PRO 112 - HB2 GLN 364 far 0 95 0 - 9.8-18.0 HD2 PRO 112 - HB2 GLN 64 far 0 95 0 - 9.9-14.0 Violated in 0 structures by 0.00 A. Peak 161 from c13no.peaks (2.28, 2.28, 29.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 GLN 64 + HB2 GLN 64 OK 100 100 - 100 Peak 162 from c13no.peaks (2.73, 2.28, 29.07 ppm; 3.75 A): 1 out of 4 assignments used, quality = 1.00: * HG2 GLN 64 + HB2 GLN 64 OK 100 100 100 100 2.2-2.9 3.0=100 HB3 ASP 120 - HB2 GLN 364 far 0 99 0 - 5.7-21.1 HG2 GLN 64 - HB2 GLN 364 far 0 100 0 - 7.6-17.3 HG2 GLN 71 - HB2 GLN 64 far 0 83 0 - 8.6-10.3 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 8 assignments used, quality = 1.00: * HB2 LEU 65 + HA LEU 65 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 GLU 81 - HA LEU 365 far 0 99 0 - 4.7-23.6 HB2 GLU 53 - HA LEU 365 far 0 65 0 - 4.7-23.8 HB3 GLU 113 - HA LEU 365 far 0 63 0 - 5.6-18.2 QB ARG 46 - HA LEU 65 far 0 78 0 - 5.9-8.0 HB2 LEU 65 - HA LEU 365 far 0 100 0 - 8.1-18.4 HB3 GLU 113 - HA LEU 65 far 0 63 0 - 8.1-16.2 HB2 LEU 93 - HA LEU 65 far 0 90 0 - 9.7-13.4 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 6 assignments used, quality = 1.00: * HB3 LEU 65 + HA LEU 65 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LEU 89 - HA LEU 365 far 0 90 0 - 8.3-19.6 HB3 LEU 65 - HA LEU 365 far 0 100 0 - 9.0-17.7 HB3 LEU 89 - HA LEU 65 far 0 90 0 - 9.6-11.1 HB3 LEU 86 - HA LEU 65 far 0 97 0 - 10.0-11.8 Violated in 0 structures by 0.00 A. Peak 166 from c13no.peaks (0.98, 3.92, 58.51 ppm; 3.89 A): 2 out of 8 assignments used, quality = 1.00: * HG LEU 65 + HA LEU 65 OK 100 100 100 100 2.5-3.7 3.7=100 QD2 LEU 68 + HA LEU 65 OK 31 98 38 85 2.6-5.2 2.1/2378=73...(5) QD2 LEU 87 - HA LEU 65 far 0 76 0 - 6.4-7.8 HG LEU 65 - HA LEU 365 far 0 100 0 - 9.3-18.0 QD2 LEU 87 - HA LEU 365 far 0 76 0 - 9.9-18.4 QD2 LEU 68 - HA LEU 365 far 0 98 0 - 10.0-20.5 QG2 VAL 119 - HA LEU 365 far 0 99 0 - 10.0-16.4 Violated in 0 structures by 0.00 A. Peak 167 from c13no.peaks (0.75, 3.92, 58.51 ppm; 3.98 A increased from 3.74 A): 1 out of 10 assignments used, quality = 1.00: * QD1 LEU 65 + HA LEU 65 OK 100 100 100 100 2.9-4.0 4.1=93, 2.1/793=84...(13) QD1 LEU 87 - HA LEU 65 poor 16 93 30 58 4.2-6.2 304/2386=40, 179/3.0=16...(5) QD1 LEU 84 - HA LEU 65 far 0 93 0 - 6.9-8.0 QD2 LEU 89 - HA LEU 65 far 0 90 0 - 7.3-9.9 QD1 LEU 65 - HA LEU 365 far 0 100 0 - 8.1-13.5 QD2 LEU 89 - HA LEU 365 far 0 90 0 - 8.1-16.8 QD1 LEU 84 - HA LEU 365 far 0 93 0 - 8.8-18.2 QD2 LEU 45 - HA LEU 65 far 0 73 0 - 9.5-11.0 QD2 LEU 45 - HA LEU 365 far 0 73 0 - 9.5-25.6 Violated in 2 structures by 0.01 A. Peak 168 from c13no.peaks (0.60, 3.92, 58.51 ppm; 3.58 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 65 + HA LEU 65 OK 100 100 100 100 1.6-2.7 793=100, 2.1/167=50...(12) QD2 LEU 65 - HA LEU 365 far 0 100 0 - 8.3-15.3 HG2 ARG 44 - HA LEU 65 far 0 99 0 - 8.7-12.0 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 7 assignments used, quality = 1.00: * HA LEU 65 + HB2 LEU 65 OK 100 100 100 100 2.2-3.0 3.0=100 HA LEU 89 - HB2 LEU 65 far 0 87 0 - 5.4-7.7 HA LEU 65 - HB2 LEU 365 far 0 100 0 - 8.1-18.4 HA LEU 89 - HB2 LEU 365 far 0 87 0 - 8.8-15.8 HA ALA 116 - HB2 LEU 365 far 0 99 0 - 9.1-15.9 HD2 PRO 98 - HB2 LEU 365 far 0 83 0 - 9.5-26.7 HA ALA 116 - HB2 LEU 65 far 0 99 0 - 9.5-11.8 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 8 assignments used, quality = 1.00: * HB3 LEU 65 + HB2 LEU 65 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 89 - HB2 LEU 65 far 0 90 0 - 7.3-9.2 HB3 LEU 93 - HB2 LEU 65 far 0 83 0 - 7.8-11.8 HB3 LEU 89 - HB2 LEU 365 far 0 90 0 - 8.6-16.7 HB3 LEU 93 - HB2 LEU 365 far 0 83 0 - 8.8-20.6 HB3 LEU 86 - HB2 LEU 65 far 0 97 0 - 8.9-12.1 HB3 LEU 65 - HB2 LEU 365 far 0 100 0 - 8.9-16.8 Violated in 0 structures by 0.00 A. Peak 172 from c13no.peaks (0.98, 1.95, 44.11 ppm; 4.14 A): 1 out of 7 assignments used, quality = 1.00: * HG LEU 65 + HB2 LEU 65 OK 100 100 100 100 2.2-3.0 3.0=100 QD2 LEU 68 - HB2 LEU 65 far 2 98 3 - 4.5-7.3 QD2 LEU 87 - HB2 LEU 65 far 0 76 0 - 5.7-8.5 HG LEU 65 - HB2 LEU 365 far 0 100 0 - 6.5-15.7 QD2 LEU 68 - HB2 LEU 365 far 0 98 0 - 8.5-18.7 QG2 VAL 119 - HB2 LEU 365 far 0 99 0 - 9.6-15.4 Violated in 0 structures by 0.00 A. Peak 173 from c13no.peaks (0.75, 1.95, 44.11 ppm; 3.89 A): 1 out of 9 assignments used, quality = 1.00: * QD1 LEU 65 + HB2 LEU 65 OK 100 100 100 100 1.9-2.5 3.1=100 QD1 LEU 87 - HB2 LEU 65 far 9 93 10 - 4.0-6.7 QD2 LEU 89 - HB2 LEU 65 far 0 90 0 - 5.3-8.2 QD1 LEU 65 - HB2 LEU 365 far 0 100 0 - 6.3-13.1 QD1 LEU 84 - HB2 LEU 65 far 0 93 0 - 6.3-7.9 QD2 LEU 89 - HB2 LEU 365 far 0 90 0 - 8.0-15.2 QD1 LEU 87 - HB2 LEU 365 far 0 93 0 - 9.3-16.0 QD2 LEU 45 - HB2 LEU 65 far 0 73 0 - 9.8-13.0 Violated in 0 structures by 0.00 A. Peak 174 from c13no.peaks (0.60, 1.95, 44.11 ppm; 4.13 A): 1 out of 4 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 far 0 100 0 - 6.2-14.3 HG2 ARG 44 - HB2 LEU 65 far 0 99 0 - 8.6-14.3 Violated in 0 structures by 0.00 A. Peak 175 from c13no.peaks (3.92, 1.35, 44.11 ppm; 4.28 A): 1 out of 5 assignments used, quality = 1.00: * HA LEU 65 + HB3 LEU 65 OK 100 100 100 100 2.2-3.0 3.0=100 HA LEU 89 - HB3 LEU 65 far 0 87 0 - 6.0-7.1 HA LEU 89 - HB3 LEU 365 far 0 87 0 - 7.6-16.3 HD2 PRO 98 - HB3 LEU 365 far 0 83 0 - 8.5-26.9 HA LEU 65 - HB3 LEU 365 far 0 100 0 - 9.0-17.7 Violated in 0 structures by 0.00 A. Peak 176 from c13no.peaks (1.95, 1.35, 44.11 ppm; 3.53 A): 1 out of 11 assignments used, quality = 1.00: * HB2 LEU 65 + HB3 LEU 65 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLU 53 - HB3 LEU 365 far 0 65 0 - 6.3-23.3 HB3 GLU 113 - HB3 LEU 365 far 0 63 0 - 6.5-16.6 HB3 GLU 81 - HB3 LEU 365 far 0 99 0 - 6.6-22.5 HB3 GLU 113 - HB3 LEU 65 far 0 63 0 - 6.9-14.1 QB ARG 46 - HB3 LEU 65 far 0 78 0 - 7.3-10.2 HB2 LEU 93 - HB3 LEU 65 far 0 90 0 - 7.8-12.3 HB2 LEU 65 - HB3 LEU 365 far 0 100 0 - 8.9-16.8 QB ARG 46 - HB3 LEU 365 far 0 78 0 - 9.4-23.3 HB2 LEU 93 - HB3 LEU 365 far 0 90 0 - 9.7-19.3 HB3 GLU 81 - HB3 LEU 65 far 0 99 0 - 9.7-13.3 Violated in 0 structures by 0.00 A. Peak 177 from c13no.peaks (1.35, 1.35, 44.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 65 + HB3 LEU 65 OK 100 100 - 100 Peak 178 from c13no.peaks (0.98, 1.35, 44.11 ppm; 4.09 A): 1 out of 8 assignments used, quality = 1.00: * HG LEU 65 + HB3 LEU 65 OK 100 100 100 100 2.2-3.0 3.0=100 QD2 LEU 68 - HB3 LEU 65 far 2 98 3 - 3.5-7.0 QD2 LEU 87 - HB3 LEU 65 far 0 76 0 - 5.3-7.0 HG LEU 65 - HB3 LEU 365 far 0 100 0 - 7.7-15.5 QD2 LEU 68 - HB3 LEU 365 far 0 98 0 - 8.5-18.9 QG2 VAL 119 - HB3 LEU 365 far 0 99 0 - 9.6-15.7 QD2 LEU 87 - HB3 LEU 365 far 0 76 0 - 9.9-16.7 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 9 assignments used, quality = 1.00: * QD1 LEU 65 + HB3 LEU 65 OK 100 100 100 100 2.0-2.8 3.1=100 QD1 LEU 87 + HB3 LEU 65 OK 35 93 58 65 3.3-6.0 304/302=37, 318/315=19...(6) QD2 LEU 89 - HB3 LEU 65 far 0 90 0 - 5.1-7.9 QD1 LEU 84 - HB3 LEU 65 far 0 93 0 - 6.2-7.3 QD2 LEU 89 - HB3 LEU 365 far 0 90 0 - 6.8-16.0 QD1 LEU 65 - HB3 LEU 365 far 0 100 0 - 7.5-12.4 QD1 LEU 87 - HB3 LEU 365 far 0 93 0 - 10.0-15.5 QD2 LEU 45 - HB3 LEU 65 far 0 73 0 - 10.0-12.1 Violated in 0 structures by 0.00 A. Peak 180 from c13no.peaks (0.60, 1.35, 44.11 ppm; 3.94 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 65 + HB3 LEU 65 OK 100 100 100 100 1.9-3.2 3.1=100 QD2 LEU 65 - HB3 LEU 365 far 0 100 0 - 7.0-14.3 HG2 ARG 44 - HB3 LEU 65 far 0 99 0 - 9.7-12.8 Violated in 0 structures by 0.00 A. Peak 181 from c13no.peaks (3.80, 3.80, 60.81 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ARG 66 + HA ARG 66 OK 100 100 - 100 HA GLU 113 + HA GLU 113 OK 58 58 - 100 Peak 182 from c13no.peaks (1.86, 3.80, 60.81 ppm; 3.15 A): 1 out of 18 assignments used, quality = 1.00: * QB ARG 66 + HA ARG 66 OK 100 100 100 100 2.1-2.2 2.5=100 HG2 GLN 91 - HA GLU 413 far 1 37 3 - 2.7-18.4 QB ARG 66 - HA GLU 413 far 0 58 0 - 3.8-14.6 HG LEU 96 - HA GLU 413 far 0 50 0 - 4.1-17.7 QB ARG 66 - HA GLU 113 far 0 58 0 - 4.3-12.4 HB2 LYS 80 - HA ARG 66 far 0 96 0 - 5.1-8.1 HG2 GLN 91 - HA ARG 366 far 0 76 0 - 5.3-21.0 HB3 PRO 109 - HA GLU 113 far 0 34 0 - 6.4-7.3 HG2 GLN 91 - HA ARG 66 far 0 76 0 - 6.6-9.8 HG2 GLN 91 - HA GLU 113 far 0 37 0 - 7.7-14.6 HB2 LYS 80 - HA GLU 413 far 0 51 0 - 7.7-19.7 HG LEU 96 - HA GLU 113 far 0 50 0 - 7.7-11.8 HB2 LYS 80 - HA GLU 113 far 0 51 0 - 8.1-16.8 HG2 ARG 103 - HA GLU 413 far 0 29 0 - 8.4-25.0 HB2 LEU 122 - HA GLU 413 far 0 50 0 - 8.9-21.3 HB3 PRO 109 - HA GLU 413 far 0 34 0 - 9.0-19.4 QB ARG 66 - HA ARG 366 far 0 100 0 - 9.2-14.4 HG LEU 96 - HA ARG 366 far 0 95 0 - 10.0-20.3 Violated in 0 structures by 0.00 A. Peak 183 from c13no.peaks (1.59, 3.80, 60.81 ppm; 3.85 A): 1 out of 16 assignments used, quality = 1.00: * QG ARG 66 + HA ARG 66 OK 100 100 100 100 3.2-3.4 3.4=100 QG ARG 66 - HA GLU 413 far 6 58 10 - 1.9-14.0 QB ALA 95 - HA GLU 413 far 4 40 10 - 2.1-14.7 QB ALA 95 - HA ARG 366 far 2 81 3 - 4.3-16.4 QG ARG 66 - HA GLU 113 far 1 58 3 - 4.2-12.7 HG12 ILE 100 - HA GLU 413 far 1 49 3 - 2.9-20.8 QG ARG 48 - HA ARG 366 far 0 65 0 - 4.6-21.8 QG ARG 48 - HA GLU 413 far 0 31 0 - 5.3-21.5 QB ALA 43 - HA ARG 66 far 0 87 0 - 7.1-8.2 QB ALA 95 - HA ARG 66 far 0 81 0 - 7.2-10.9 QG ARG 48 - HA ARG 66 far 0 65 0 - 7.6-12.1 QG ARG 74 - HA ARG 66 far 0 100 0 - 8.5-10.3 QB ALA 95 - HA GLU 113 far 0 40 0 - 8.6-10.2 QG ARG 66 - HA ARG 366 far 0 100 0 - 8.7-15.0 HB3 LEU 122 - HA GLU 413 far 0 38 0 - 9.0-23.0 Violated in 0 structures by 0.00 A. Peak 184 from c13no.peaks (3.09, 3.80, 60.81 ppm; 5.34 A increased from 4.75 A): 2 out of 14 assignments used, quality = 1.00: * HD2 ARG 66 + HA ARG 66 OK 100 100 100 100 3.7-5.3 1290=100, 1.8/1292=82...(9) HA CYS 69 + HA ARG 66 OK 65 65 100 99 4.5-5.7 3.0/2541=81, 3.0/2546=76...(8) HD2 ARG 66 - HA GLU 113 far 10 58 18 - 3.7-16.7 HB2 PHE 92 - HA GLU 113 poor 10 50 20 - 4.8-8.4 HD2 ARG 66 - HA GLU 413 far 7 58 13 - 4.0-16.3 HB2 CYS 49 - HA ARG 366 far 2 99 3 - 4.9-27.2 HE2 LYS 80 - HA ARG 66 far 2 99 3 - 5.9-10.7 HB2 PHE 92 - HA GLU 413 far 0 50 0 - 6.4-15.8 HE2 LYS 80 - HA GLU 113 far 0 55 0 - 7.1-19.6 HB2 PHE 92 - HA ARG 66 far 0 95 0 - 7.3-10.1 HD2 ARG 66 - HA ARG 366 far 0 100 0 - 7.9-18.1 HE2 LYS 80 - HA GLU 413 far 0 55 0 - 8.0-20.5 HB2 CYS 49 - HA GLU 413 far 0 55 0 - 9.9-23.2 HB2 PHE 92 - HA ARG 366 far 0 95 0 - 9.9-16.2 Violated in 0 structures by 0.00 A. Peak 185 from c13no.peaks (3.80, 1.86, 30.54 ppm; 3.62 A): 1 out of 12 assignments used, quality = 1.00: * HA ARG 66 + QB ARG 66 OK 100 100 100 100 2.1-2.2 2.5=100 HA GLU 113 - QB ARG 366 far 2 100 3 - 3.8-14.6 HA3 GLY 94 - QB ARG 366 far 2 96 3 - 1.5-21.5 HA LEU 62 - QB ARG 66 far 2 85 3 - 4.0-6.7 HA GLU 113 - QB ARG 66 far 0 100 0 - 4.3-12.4 HA LYS 80 - QB ARG 66 far 0 97 0 - 4.8-6.5 HD3 PRO 112 - QB ARG 66 far 0 99 0 - 5.6-8.7 HA LEU 62 - QB ARG 366 far 0 85 0 - 7.1-11.0 HD3 PRO 112 - QB ARG 366 far 0 99 0 - 7.4-14.7 HD2 PRO 97 - QB ARG 366 far 0 87 0 - 8.4-21.8 HA2 GLY 110 - QB ARG 66 far 0 85 0 - 8.8-14.3 HA ARG 66 - QB ARG 366 far 0 100 0 - 9.2-14.4 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 11 assignments used, quality = 1.00: * QG ARG 66 + QB ARG 66 OK 100 100 100 100 2.0-2.1 2.1=100 QB ALA 95 - QB ARG 366 far 2 81 3 - 3.0-15.3 QG ARG 48 - QB ARG 366 far 2 65 3 - 3.3-19.6 QB ALA 95 - QB ARG 66 far 0 81 0 - 7.2-10.3 QG ARG 66 - QB ARG 366 far 0 100 0 - 7.4-12.7 QB ALA 43 - QB ARG 66 far 0 87 0 - 7.7-8.7 QG ARG 74 - QB ARG 66 far 0 100 0 - 7.7-10.0 QG ARG 48 - QB ARG 66 far 0 65 0 - 8.5-12.4 QB ALA 43 - QB ARG 366 far 0 87 0 - 8.6-18.8 HG LEU 45 - QB ARG 366 far 0 73 0 - 8.9-25.4 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 2.0-3.1 3.2=100 HB2 CYS 49 - QB ARG 366 far 0 99 0 - 4.7-22.7 HE2 LYS 80 - QB ARG 66 far 0 99 0 - 4.9-8.6 HB2 PHE 92 - QB ARG 66 far 0 95 0 - 5.8-9.3 HA CYS 69 - QB ARG 66 far 0 65 0 - 5.9-7.0 HB2 PHE 92 - QB ARG 366 far 0 95 0 - 7.1-15.4 HE2 LYS 80 - QB ARG 366 far 0 99 0 - 7.6-16.1 HD2 ARG 66 - QB ARG 366 far 0 100 0 - 8.3-16.1 HA CYS 69 - QB ARG 366 far 0 65 0 - 9.0-18.3 Violated in 0 structures by 0.00 A. Peak 189 from c13no.peaks (4.21, 4.21, 59.21 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLU 67 + HA GLU 67 OK 100 100 - 100 HA GLU 60 + HA GLU 60 OK 85 85 - 100 Peak 190 from c13no.peaks (2.37, 4.21, 59.21 ppm; 4.15 A increased from 3.32 A): 2 out of 12 assignments used, quality = 1.00: * HG2 GLU 67 + HA GLU 67 OK 100 100 100 100 3.6-4.2 4.1=100 HG3 GLU 60 + HA GLU 60 OK 69 70 100 99 2.8-4.1 4.2=99 HB2 PRO 58 - HA GLU 360 far 7 72 10 - 2.7-14.8 HG3 GLU 60 - HA GLU 367 far 0 83 0 - 5.6-21.5 HG3 GLU 60 - HA GLU 360 far 0 70 0 - 5.6-13.3 HG2 GLU 67 - HA GLU 60 far 0 91 0 - 7.3-11.5 HB2 PRO 58 - HA GLU 60 far 0 72 0 - 7.3-9.2 HG2 GLU 114 - HA GLU 367 far 0 90 0 - 7.6-25.4 HG2 GLU 67 - HA GLU 367 far 0 100 0 - 7.9-24.7 HG2 GLU 114 - HA GLU 360 far 0 78 0 - 8.4-21.1 HG2 GLU 85 - HA GLU 367 far 0 90 0 - 9.2-26.4 HG2 GLU 67 - HA GLU 360 far 0 91 0 - 9.7-20.6 Violated in 0 structures by 0.00 A. Peak 191 from c13no.peaks (2.25, 4.21, 59.21 ppm; 3.60 A): 1 out of 25 assignments used, quality = 0.97: * HG3 GLU 67 + HA GLU 67 OK 97 100 100 97 3.1-3.5 1364=71, 2468/2.9=43...(7) HG2 PRO 58 - HA GLU 360 far 9 89 10 - 2.2-15.4 QG GLU 54 - HA GLU 360 far 6 86 8 - 3.0-16.3 HB2 GLN 64 - HA GLU 60 far 4 49 8 - 3.9-8.4 HB VAL 119 - HA GLU 360 far 2 78 3 - 3.6-18.7 HG3 GLU 113 - HA GLU 60 far 0 47 0 - 4.6-13.4 HG3 GLU 113 - HA GLU 367 far 0 57 0 - 5.1-20.5 HG3 GLU 113 - HA GLU 360 far 0 47 0 - 5.5-16.4 HG3 GLU 114 - HA GLU 367 far 0 90 0 - 6.4-23.7 HB2 GLN 64 - HA GLU 360 far 0 49 0 - 6.5-16.4 HG3 GLU 113 - HA GLU 67 far 0 57 0 - 6.6-16.8 HB2 GLN 64 - HA GLU 367 far 0 60 0 - 6.6-22.1 HB2 GLN 64 - HA GLU 67 far 0 60 0 - 6.9-8.3 HG2 PRO 58 - HA GLU 60 far 0 89 0 - 7.0-9.2 HG2 PRO 97 - HA GLU 360 far 0 47 0 - 7.7-21.3 HG3 GLU 67 - HA GLU 60 far 0 91 0 - 8.4-12.7 HG3 GLU 114 - HA GLU 360 far 0 78 0 - 8.5-19.4 QG GLU 54 - HA GLU 60 far 0 86 0 - 8.6-12.9 QG GLU 54 - HA GLU 367 far 0 97 0 - 9.3-24.9 HB VAL 119 - HA GLU 60 far 0 78 0 - 9.4-12.7 HG3 GLU 67 - HA GLU 367 far 0 100 0 - 9.5-25.9 HB2 LEU 89 - HA GLU 360 far 0 84 0 - 9.5-18.8 HG3 GLU 76 - HA GLU 67 far 0 57 0 - 9.7-14.4 HG3 GLU 114 - HA GLU 60 far 0 78 0 - 9.8-16.3 HG3 GLU 85 - HA GLU 367 far 0 100 0 - 9.9-26.2 Violated in 0 structures by 0.00 A. Peak 192 from c13no.peaks (4.07, 4.07, 58.02 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 68 + HA LEU 68 OK 100 100 - 100 Peak 193 from c13no.peaks (2.16, 4.07, 58.02 ppm; 3.49 A): 2 out of 5 assignments used, quality = 1.00: * HB2 LEU 68 + HA LEU 68 OK 100 100 100 100 2.3-3.0 3.0=100 QB GLN 71 + HA LEU 68 OK 33 78 68 62 2.7-4.9 2.5/2488=40, 3.2/2516=37 HB3 GLN 64 - HA LEU 68 far 0 78 0 - 6.5-8.1 QG GLU 53 - HA LEU 368 far 0 97 0 - 6.9-25.1 QG GLU 90 - HA LEU 368 far 0 76 0 - 9.9-25.1 Violated in 0 structures by 0.00 A. Peak 194 from c13no.peaks (2.04, 4.07, 58.02 ppm; 3.76 A): 1 out of 4 assignments used, quality = 1.00: * HG LEU 68 + HA LEU 68 OK 100 100 100 100 2.8-3.6 3.7=100 HB2 GLU 81 - HA LEU 368 far 2 68 3 - 3.5-25.1 QG PRO 38 - HA LEU 68 far 0 99 0 - 8.2-10.3 HB2 GLU 113 - HA LEU 368 far 0 76 0 - 8.4-24.6 Violated in 0 structures by 0.00 A. Peak 195 from c13no.peaks (1.05, 4.07, 58.02 ppm; 4.11 A increased from 3.66 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 68 + HA LEU 68 OK 100 100 100 100 3.4-4.0 4.0=100 Violated in 0 structures by 0.00 A. Peak 196 from c13no.peaks (0.97, 4.07, 58.02 ppm; 3.25 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 68 + HA LEU 68 OK 100 100 100 100 1.7-3.2 809=100, 970/2.9=46...(12) HG LEU 65 - HA LEU 68 far 0 98 0 - 7.5-8.9 Violated in 0 structures by 0.00 A. Peak 197 from c13no.peaks (4.07, 2.16, 43.23 ppm; 4.57 A): 2 out of 5 assignments used, quality = 1.00: * HA LEU 68 + HB2 LEU 68 OK 100 100 100 100 2.3-3.0 3.0=100 HA ALA 43 + HB2 LEU 68 OK 48 83 63 92 4.1-7.2 ~1528=48, ~1633=45...(5) HA GLU 85 - HB2 LEU 368 far 0 99 0 - 7.5-21.3 HA ALA 42 - HB2 LEU 68 far 0 99 0 - 8.6-11.7 HA GLU 85 - HB2 LEU 68 far 0 99 0 - 9.4-12.0 Violated in 0 structures by 0.00 A. Peak 198 from c13no.peaks (2.16, 2.16, 43.23 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 68 + HB2 LEU 68 OK 100 100 - 100 Peak 199 from c13no.peaks (2.04, 2.16, 43.23 ppm; 4.06 A): 1 out of 5 assignments used, quality = 1.00: * HG LEU 68 + HB2 LEU 68 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 GLU 81 - HB2 LEU 368 far 3 68 5 - 3.1-24.4 HB2 GLU 113 - HB2 LEU 368 far 0 76 0 - 8.4-23.5 QG PRO 38 - HB2 LEU 68 far 0 99 0 - 8.9-12.5 QB GLU 54 - HB2 LEU 368 far 0 78 0 - 9.8-24.0 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 3 assignments used, quality = 1.00: * QD1 LEU 68 + HB2 LEU 68 OK 100 100 100 100 1.9-3.1 3.1=100 QD1 LEU 68 - HB2 LEU 368 far 0 100 0 - 9.7-21.3 Violated in 0 structures by 0.00 A. Peak 201 from c13no.peaks (0.97, 2.16, 43.23 ppm; 3.76 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 68 + HB2 LEU 68 OK 100 100 100 100 1.9-3.1 3.1=100 HG LEU 65 - HB2 LEU 68 far 0 98 0 - 4.9-7.9 Violated in 0 structures by 0.00 A. Peak 202 from c13no.peaks (3.12, 3.12, 63.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA CYS 69 + HA CYS 69 OK 100 100 - 100 Peak 203 from c13no.peaks (2.60, 3.12, 63.60 ppm; 4.00 A): 1 out of 4 assignments used, quality = 1.00: * HB2 CYS 69 + HA CYS 69 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 ARG 44 - HA CYS 69 far 0 99 0 - 5.5-7.2 HB3 PHE 50 - HA CYS 69 far 0 95 0 - 8.3-10.4 HG2 MET 83 - HA CYS 69 far 0 99 0 - 8.6-10.2 Violated in 0 structures by 0.00 A. Peak 204 from c13no.peaks (2.51, 3.12, 63.60 ppm; 3.97 A): 1 out of 3 assignments used, quality = 1.00: * HB3 CYS 69 + HA CYS 69 OK 100 100 100 100 2.2-2.8 3.0=100 HG2 PRO 112 - HA CYS 69 far 0 63 0 - 9.2-12.8 HG3 GLN 64 - HA CYS 369 far 0 68 0 - 9.8-24.4 Violated in 0 structures by 0.00 A. Peak 205 from c13no.peaks (3.12, 2.60, 26.90 ppm; 4.24 A): 1 out of 4 assignments used, quality = 1.00: * HA CYS 69 + HB2 CYS 69 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 ARG 66 - HB2 CYS 69 far 0 65 0 - 5.1-8.0 HD2 ARG 66 - HB2 CYS 369 far 0 65 0 - 9.1-20.7 HB2 PHE 92 - HB2 CYS 69 far 0 93 0 - 9.2-11.6 Violated in 0 structures by 0.00 A. Peak 206 from c13no.peaks (2.60, 2.60, 26.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 CYS 69 + HB2 CYS 69 OK 100 100 - 100 Peak 207 from c13no.peaks (2.51, 2.60, 26.90 ppm; 3.48 A): 1 out of 3 assignments used, quality = 1.00: * HB3 CYS 69 + HB2 CYS 69 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 PRO 112 - HB2 CYS 69 far 0 63 0 - 7.1-11.4 HG3 GLN 64 - HB2 CYS 369 far 0 68 0 - 7.2-22.9 Violated in 0 structures by 0.00 A. Peak 208 from c13no.peaks (3.12, 2.51, 26.90 ppm; 4.19 A): 1 out of 4 assignments used, quality = 1.00: * HA CYS 69 + HB3 CYS 69 OK 100 100 100 100 2.2-2.8 3.0=100 HD2 ARG 66 - HB3 CYS 69 far 2 65 3 - 4.7-9.3 HD2 ARG 66 - HB3 CYS 369 far 0 65 0 - 7.5-20.7 HB2 PHE 92 - HB3 CYS 69 far 0 93 0 - 8.8-11.3 Violated in 0 structures by 0.00 A. Peak 209 from c13no.peaks (2.60, 2.51, 26.90 ppm; 3.44 A): 1 out of 5 assignments used, quality = 1.00: * HB2 CYS 69 + HB3 CYS 69 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 ARG 44 - HB3 CYS 69 far 0 99 0 - 6.2-8.4 HG2 MET 83 - HB3 CYS 69 far 0 99 0 - 7.1-8.9 HB3 PHE 50 - HB3 CYS 69 far 0 95 0 - 8.4-10.9 HB3 PHE 50 - HB3 CYS 369 far 0 95 0 - 9.4-24.5 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 4 assignments used, quality = 1.00: * QB ARG 70 + HA ARG 70 OK 100 100 100 100 2.2-2.5 2.5=100 QG PRO 75 - HA ARG 70 poor 20 99 20 - 3.6-5.1 QB GLU 76 - HA ARG 70 far 0 96 0 - 6.1-7.5 QB GLN 82 - HA ARG 70 far 0 83 0 - 8.1-10.0 Violated in 0 structures by 0.00 A. Peak 213 from c13no.peaks (1.53, 3.62, 60.59 ppm; 3.67 A): 1 out of 7 assignments used, quality = 1.00: * HG3 ARG 70 + HA ARG 70 OK 100 100 100 100 2.0-3.4 3.9=86, 1.8/1193=71...(15) ?HB3 LEU 73 - HA ARG 70 lone 8 59 100 13 2.4-3.4 997/314=6, 2678/2688=6 HB3 LEU 68 - HA ARG 70 far 0 95 0 - 7.4-7.9 HB3 ARG 78 - HA ARG 70 far 0 100 0 - 7.8-8.7 HB2 ARG 44 - HA ARG 370 far 0 68 0 - 8.4-31.4 HB2 ARG 44 - HA ARG 70 far 0 68 0 - 9.4-11.5 QB ALA 63 - HA ARG 70 far 0 81 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 214 from c13no.peaks (3.23, 3.62, 60.59 ppm; 4.18 A increased from 3.72 A): 1 out of 3 assignments used, quality = 1.00: * HD2 ARG 70 + HA ARG 70 OK 100 100 100 100 2.1-4.6 3.0/1193=69, 3.0/213=65...(14) HA LEU 73 - HA ARG 70 far 0 99 0 - 4.8-5.2 QD ARG 46 - HA ARG 70 far 0 68 0 - 8.4-12.8 Violated in 3 structures by 0.05 A. Peak 215 from c13no.peaks (3.62, 1.98, 30.39 ppm; 3.77 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 70 + QB ARG 70 OK 100 100 100 100 2.2-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 216 from c13no.peaks (1.98, 1.98, 30.39 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB ARG 70 + QB ARG 70 OK 100 100 - 100 HB2 GLU 53 + HB2 GLU 53 OK 86 86 - 100 Peak 217 from c13no.peaks (1.53, 1.98, 30.39 ppm; 3.42 A): 1 out of 16 assignments used, quality = 1.00: * HG3 ARG 70 + QB ARG 70 OK 100 100 100 100 2.1-2.5 2.5=100 QB ALA 63 - HB2 GLU 353 far 6 64 10 - 3.1-16.3 HB3 LEU 68 - QB ARG 70 far 0 95 0 - 6.0-6.8 HB2 ARG 44 - QB ARG 370 far 0 68 0 - 6.1-27.7 HB3 LEU 68 - HB2 GLU 353 far 0 78 0 - 6.6-26.7 QB ALA 63 - HB2 GLU 53 far 0 64 0 - 7.2-12.9 QB ALA 63 - QB ARG 70 far 0 81 0 - 7.6-9.6 HB3 ARG 78 - QB ARG 70 far 0 100 0 - 7.8-9.9 HB2 LEU 96 - HB2 GLU 53 far 0 74 0 - 7.9-13.7 QB ALA 117 - QB ARG 370 far 0 99 0 - 8.2-21.0 QB ALA 117 - HB2 GLU 353 far 0 85 0 - 8.7-16.3 HG3 ARG 70 - HB2 GLU 353 far 0 87 0 - 9.1-31.8 HB2 LEU 96 - HB2 GLU 353 far 0 74 0 - 9.1-17.1 QB ALA 63 - QB ARG 370 far 0 81 0 - 9.4-17.2 HB2 ARG 44 - QB ARG 70 far 0 68 0 - 9.6-11.1 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 12 assignments used, quality = 1.00: * QB GLN 71 + HA GLN 71 OK 100 100 100 100 2.1-2.3 2.5=100 QB GLU 85 - HA GLN 82 poor 7 45 65 25 2.3-3.9 4.0/381=11, 3.4/385=9 QG GLU 90 - HA GLN 382 far 1 59 3 - 3.5-25.3 HG3 MET 83 - HA GLN 82 far 0 56 0 - 4.9-7.1 HB2 LEU 68 - HA GLN 382 far 0 40 0 - 6.0-26.7 HB2 LEU 68 - HA GLN 71 far 0 78 0 - 6.6-8.6 QB GLU 67 - HA GLN 71 far 0 85 0 - 6.8-8.3 HB3 GLN 64 - HA GLN 382 far 0 59 0 - 7.0-24.5 QB GLN 71 - HA GLN 382 far 0 59 0 - 7.4-27.2 QB GLU 114 - HA GLN 82 far 0 32 0 - 7.8-14.9 QG GLU 90 - HA GLN 82 far 0 59 0 - 8.1-12.3 QB GLU 67 - HA GLN 382 far 0 44 0 - 8.1-22.3 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 5 assignments used, quality = 0.99: * HG2 GLN 71 + HA GLN 71 OK 99 100 100 99 3.0-3.6 1355=84, 271/3.0=59...(8) HG2 GLN 71 - HA GLN 382 far 0 59 0 - 7.6-28.2 HA ARG 44 - HA GLN 71 far 0 65 0 - 8.4-9.2 HG2 GLN 64 - HA GLN 382 far 0 43 0 - 8.5-22.9 HA ARG 44 - HA GLN 382 far 0 32 0 - 9.9-32.2 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 20 assignments used, quality = 1.00: * HA GLN 71 + QB GLN 71 OK 100 100 100 100 2.1-2.3 2.5=100 HB3 SER 79 - QB GLN 371 far 0 87 0 - 5.8-27.3 HA PHE 92 - HB3 GLN 64 far 0 80 0 - 5.9-11.6 HD2 PRO 75 - QB GLN 71 far 0 81 0 - 6.7-7.8 HB3 SER 79 - HB3 GLN 364 far 0 74 0 - 6.7-25.5 HA GLN 82 - HB3 GLN 364 far 0 56 0 - 7.0-24.5 QA GLY 121 - HB3 GLN 364 far 0 90 0 - 7.2-24.0 HA ARG 46 - QB GLN 71 far 0 100 0 - 7.2-9.0 HA GLN 82 - QB GLN 371 far 0 68 0 - 7.4-27.2 HA GLN 91 - HB3 GLN 364 far 0 87 0 - 7.5-20.0 HA ARG 46 - HB3 GLN 64 far 0 90 0 - 7.9-12.2 HA PRO 112 - HB3 GLN 364 far 0 91 0 - 8.3-18.2 HA GLN 59 - HB3 GLN 64 far 0 63 0 - 8.4-10.6 HA ARG 46 - HB3 GLN 364 far 0 90 0 - 8.9-27.5 HA GLN 59 - HB3 GLN 364 far 0 63 0 - 9.0-16.1 QA GLY 127 - HB3 GLN 364 far 0 84 0 - 9.3-32.9 HB3 SER 111 - HB3 GLN 364 far 0 79 0 - 9.4-22.6 HA GLN 91 - HB3 GLN 64 far 0 87 0 - 9.4-13.7 HA PHE 92 - HB3 GLN 364 far 0 80 0 - 9.8-15.8 HD2 PRO 75 - HB3 GLN 364 far 0 67 0 - 9.8-27.3 Violated in 0 structures by 0.00 A. Peak 223 from c13no.peaks (2.14, 2.14, 28.91 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB GLN 71 + QB GLN 71 OK 100 100 - 100 HB3 GLN 64 + HB3 GLN 64 OK 91 91 - 100 Peak 224 from c13no.peaks (2.71, 2.14, 28.91 ppm; 3.36 A): 2 out of 6 assignments used, quality = 1.00: * HG2 GLN 71 + QB GLN 71 OK 100 100 100 100 2.1-2.4 2.5=100 HG2 GLN 64 + HB3 GLN 64 OK 70 70 100 100 2.2-3.0 3.0=100 HA ARG 44 - QB GLN 71 far 0 65 0 - 5.5-6.8 HB3 ASP 120 - HB3 GLN 364 far 0 82 0 - 5.5-22.7 HG2 GLN 64 - HB3 GLN 364 far 0 70 0 - 7.5-19.0 HG2 GLN 71 - HB3 GLN 64 far 0 91 0 - 8.5-10.0 Violated in 0 structures by 0.00 A. Peak 225 from c13no.peaks (4.89, 4.89, 58.02 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA TRP 72 + HA TRP 72 OK 100 100 - 100 Peak 226 from c13no.peaks (3.32, 4.89, 58.02 ppm; 5.23 A): 1 out of 1 assignment used, quality = 1.00: * HB2 TRP 72 + HA TRP 72 OK 100 100 100 100 2.2-2.3 3.0=100 Violated in 0 structures by 0.00 A. Peak 227 from c13no.peaks (2.76, 4.89, 58.02 ppm; 4.08 A): 2 out of 5 assignments used, quality = 1.00: * HB3 TRP 72 + HA TRP 72 OK 100 100 100 100 2.8-2.9 3.0=100 QB PRO 40 + HA TRP 72 OK 36 65 100 55 1.9-3.0 220/50=29, 230/3.0=15...(5) HA ARG 44 - HA TRP 72 far 0 57 0 - 5.5-6.9 HB2 ASP 37 - HA TRP 72 far 0 60 0 - 5.6-7.4 HD3 ARG 78 - HA TRP 72 far 0 98 0 - 9.3-12.5 Violated in 0 structures by 0.00 A. Peak 228 from c13no.peaks (4.89, 3.32, 28.49 ppm; 4.53 A): 1 out of 1 assignment used, quality = 1.00: * HA TRP 72 + HB2 TRP 72 OK 100 100 100 100 2.2-2.3 3.0=100 Violated in 0 structures by 0.00 A. Peak 229 from c13no.peaks (3.32, 3.32, 28.49 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 TRP 72 + HB2 TRP 72 OK 100 100 - 100 Peak 230 from c13no.peaks (2.76, 3.32, 28.49 ppm; 3.82 A): 2 out of 4 assignments used, quality = 1.00: * HB3 TRP 72 + HB2 TRP 72 OK 100 100 100 100 1.8-1.8 1.8=100 QB PRO 40 + HB2 TRP 72 OK 34 65 100 51 2.0-3.1 220/3.9=27, 227/3.0=14...(4) HA ARG 44 - HB2 TRP 72 poor 15 57 48 56 3.2-5.1 4.9/2635=29, ~2643=24...(4) HB2 ASP 37 - HB2 TRP 72 far 0 60 0 - 7.3-8.9 Violated in 0 structures by 0.00 A. Peak 231 from c13no.peaks (4.89, 2.76, 28.49 ppm; 4.29 A): 1 out of 1 assignment used, quality = 1.00: * HA TRP 72 + HB3 TRP 72 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 232 from c13no.peaks (3.32, 2.76, 28.49 ppm; 3.78 A): 1 out of 1 assignment used, quality = 1.00: * HB2 TRP 72 + HB3 TRP 72 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 233 from c13no.peaks (2.76, 2.76, 28.49 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 TRP 72 + HB3 TRP 72 OK 100 100 - 100 Peak 234 from c13no.peaks (3.23, 3.23, 57.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 73 + HA LEU 73 OK 100 100 - 100 Peak 235 from c13no.peaks (1.26, 3.23, 57.48 ppm; 4.26 A): 2 out of 2 assignments used, quality = 1.00: * HB2 LEU 73 + HA LEU 73 OK 100 100 100 100 2.3-2.5 2.9=100 ?HB3 LEU 73 + HA LEU 73 OK 88 92 100 96 3.0-3.0 239=46, 752/3.0=43...(7) Violated in 0 structures by 0.00 A. Peak 236 from c13no.peaks (0.79, 3.23, 57.48 ppm; 4.17 A): 2 out of 2 assignments used, quality = 1.00: * HG LEU 73 + HA LEU 73 OK 100 100 100 100 2.5-3.8 4.3=93, 2.1/1783=89...(38) ?HB3 LEU 73 + HA LEU 73 OK 95 98 100 97 3.0-3.0 8122/2648=75, 754/3.0=44...(6) Violated in 0 structures by 0.00 A. Peak 237 from c13no.peaks (0.28, 3.23, 57.48 ppm; 4.41 A): 2 out of 3 assignments used, quality = 1.00: * QD1 LEU 73 + HA LEU 73 OK 100 100 100 100 2.8-3.9 4.1=100 ?HB3 LEU 73 + HA LEU 73 OK 28 39 100 71 3.0-3.0 1635/2648=24...(7) HB3 ARG 44 - HA LEU 73 far 0 93 0 - 7.9-10.4 Violated in 0 structures by 0.00 A. Peak 238 from c13no.peaks (-0.65, 3.23, 57.48 ppm; 3.45 A): 1 out of 1 assignment used, quality = 0.99: * QD2 LEU 73 + HA LEU 73 OK 99 99 100 100 1.8-3.6 1783=100, 2.1/1922=53...(32) Violated in 1 structures by 0.01 A. Peak 239 from c13no.peaks (3.23, 1.26, 42.84 ppm; 4.54 A): 2 out of 5 assignments used, quality = 1.00: * HA LEU 73 + HB2 LEU 73 OK 100 100 100 100 2.3-2.5 2.9=100 HA LEU 73 +?HB3 LEU 73 OK 89 92 100 97 3.0-3.0 235=47, 3.0/752=44...(7) HD2 ARG 70 -?HB3 LEU 73 far 7 89 8 - 3.9-7.3 HD2 ARG 70 - HB2 LEU 73 far 0 99 0 - 5.5-9.0 Violated in 0 structures by 0.00 A. Peak 240 from c13no.peaks (1.26, 1.26, 42.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 73 + HB2 LEU 73 OK 100 100 - 100 Peak 241 from c13no.peaks (0.79, 1.26, 42.84 ppm; 3.96 A): 3 out of 5 assignments used, quality = 1.00: * HG LEU 73 + HB2 LEU 73 OK 100 100 100 100 2.3-2.9 3.0=100 ?HB3 LEU 73 + HB2 LEU 73 OK 91 98 100 93 1.8-1.8 1931/3.1=42, 8277/3.1=42...(6) HG LEU 73 +?HB3 LEU 73 OK 86 92 100 93 2.4-3.0 2.1/1920=44, 1910=44...(7) QD1 LEU 89 - HB2 LEU 73 far 0 73 0 - 9.7-11.9 Violated in 0 structures by 0.00 A. Peak 242 from c13no.peaks (0.28, 1.26, 42.84 ppm; 4.03 A): 3 out of 6 assignments used, quality = 1.00: * QD1 LEU 73 + HB2 LEU 73 OK 100 100 100 100 2.5-3.2 3.1=100 QD1 LEU 73 +?HB3 LEU 73 OK 89 92 100 97 1.9-2.3 1920=46, 2.1/243=41...(10) ?HB3 LEU 73 + HB2 LEU 73 OK 27 39 100 67 1.8-1.8 1777/3.1=22, 237/2.9=17...(8) HB3 ARG 44 - HB2 LEU 73 far 0 93 0 - 9.3-11.2 Violated in 0 structures by 0.00 A. Peak 243 from c13no.peaks (-0.65, 1.26, 42.84 ppm; 4.33 A): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 73 + HB2 LEU 73 OK 99 99 100 100 1.9-2.5 3.1=100 QD2 LEU 73 +?HB3 LEU 73 OK 86 89 100 97 2.6-3.2 2.1/1920=46, 2.1/1910=43...(9) 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 2 assignments used, quality = 1.00: * QB PRO 75 + HA PRO 75 OK 100 100 100 100 2.2-2.2 2.2=100 HG3 PRO 40 - HA PRO 375 far 0 78 0 - 9.4-32.6 Violated in 0 structures by 0.00 A. Peak 246 from c13no.peaks (1.99, 4.35, 64.12 ppm; 4.09 A): 1 out of 6 assignments used, quality = 1.00: * QG PRO 75 + HA PRO 75 OK 100 100 100 100 3.5-3.5 3.5=100 QB GLN 82 - HA PRO 75 far 0 96 0 - 4.8-6.8 QB ARG 70 - HA PRO 75 far 0 99 0 - 5.0-6.9 QB GLU 76 - HA PRO 75 far 0 100 0 - 5.1-5.5 HB2 GLU 81 - HA PRO 375 far 0 65 0 - 8.5-23.9 HB2 GLU 81 - HA PRO 75 far 0 65 0 - 8.7-9.8 Violated in 0 structures by 0.00 A. Peak 247 from c13no.peaks (4.35, 2.09, 32.40 ppm; 4.06 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 75 + QB PRO 75 OK 100 100 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 248 from c13no.peaks (2.09, 2.09, 32.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB PRO 75 + QB PRO 75 OK 100 100 - 100 Peak 249 from c13no.peaks (1.99, 2.09, 32.40 ppm; 2.47 A): 1 out of 10 assignments used, quality = 1.00: * QG PRO 75 + QB PRO 75 OK 100 100 100 100 2.0-2.0 2.0=100 QB ARG 70 - QB PRO 75 far 0 99 0 - 3.5-5.9 QB GLN 82 - QB PRO 75 far 0 96 0 - 4.8-6.9 QB GLU 76 - QB PRO 75 far 0 100 0 - 4.8-5.1 HB2 GLU 81 - QB PRO 375 far 0 65 0 - 6.2-19.2 HB2 GLU 81 - QB PRO 75 far 0 65 0 - 6.5-8.0 QB GLN 82 - QB PRO 375 far 0 96 0 - 7.4-22.1 HG LEU 93 - QB PRO 375 far 0 97 0 - 8.1-27.2 QB ARG 70 - QB PRO 375 far 0 99 0 - 8.8-19.3 HB2 GLU 53 - QB PRO 375 far 0 95 0 - 9.4-30.4 Violated in 0 structures by 0.00 A. Peak 250 from c13no.peaks (4.19, 4.19, 58.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 76 + HA GLU 76 OK 100 100 - 100 Peak 252 from c13no.peaks (1.99, 4.19, 58.83 ppm; 2.84 A): 1 out of 4 assignments used, quality = 1.00: * QB GLU 76 + HA GLU 76 OK 100 100 100 100 2.2-2.2 2.5=100 QG PRO 75 - HA GLU 76 far 0 100 0 - 4.1-4.3 QB ARG 70 - HA GLU 76 far 0 96 0 - 6.7-8.5 QB GLN 82 - HA GLU 76 far 0 99 0 - 8.5-10.4 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 3 assignments used, quality = 1.00: * HA GLU 76 + QB GLU 76 OK 100 100 100 100 2.2-2.2 2.5=100 HA3 GLY 39 - QB GLU 376 far 0 87 0 - 9.3-33.3 HA GLU 67 - QB GLU 76 far 0 85 0 - 9.5-11.0 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 3 assignments used, quality = 1.00: * HB VAL 77 + HA VAL 77 OK 100 100 100 100 2.2-2.7 3.0=100 HB2 MET 83 - HA VAL 77 far 0 60 0 - 8.2-9.7 HG3 GLU 41 - HA VAL 377 far 0 100 0 - 9.9-40.6 Violated in 0 structures by 0.00 A. Peak 264 from c13no.peaks (0.90, 4.42, 62.23 ppm; 3.02 A): 2 out of 5 assignments used, quality = 1.00: * QG1 VAL 77 + HA VAL 77 OK 100 100 100 100 2.1-3.0 672=100, 2763/3.0=37...(7) QG2 VAL 77 + HA VAL 77 OK 88 89 100 99 2.9-3.1 3.2=84, 2.1/672=63...(9) QD2 LEU 86 - HA VAL 377 far 0 95 0 - 9.8-27.1 QD2 LEU 86 - HA VAL 77 far 0 95 0 - 9.9-13.8 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 5 assignments used, quality = 1.00: * QG2 VAL 77 + HA VAL 77 OK 99 100 100 99 2.9-3.1 3.2=84, 2.1/672=63...(9) QG1 VAL 77 + HA VAL 77 OK 86 89 100 97 2.1-3.0 672=89, 2763/3.0=33...(7) QD2 LEU 86 - HA VAL 377 far 0 100 0 - 9.8-27.1 QD2 LEU 86 - HA VAL 77 far 0 100 0 - 9.9-13.8 Violated in 0 structures by 0.00 A. Peak 266 from c13no.peaks (4.42, 2.19, 34.56 ppm; 3.15 A): 1 out of 3 assignments used, quality = 1.00: * HA VAL 77 + HB VAL 77 OK 100 100 100 100 2.2-2.7 3.0=100 HA SER 79 - HB VAL 77 far 0 83 0 - 7.9-8.8 HB2 SER 79 - HB VAL 77 far 0 83 0 - 8.5-10.7 Violated in 0 structures by 0.00 A. Peak 267 from c13no.peaks (2.19, 2.19, 34.56 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB VAL 77 + HB VAL 77 OK 100 100 - 100 Peak 268 from c13no.peaks (0.90, 2.19, 34.56 ppm; 2.67 A): 2 out of 4 assignments used, quality = 1.00: * QG1 VAL 77 + HB VAL 77 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 VAL 77 + HB VAL 77 OK 89 89 100 100 2.1-2.1 2.1=100 QD2 LEU 86 - HB VAL 77 far 0 95 0 - 8.2-12.2 Violated in 0 structures by 0.00 A. Peak 269 from c13no.peaks (0.88, 2.19, 34.56 ppm; 2.67 A): 2 out of 4 assignments used, quality = 1.00: * QG2 VAL 77 + HB VAL 77 OK 100 100 100 100 2.1-2.1 2.1=100 QG1 VAL 77 + HB VAL 77 OK 89 89 100 100 2.1-2.1 2.1=100 QD2 LEU 86 - HB VAL 77 far 0 100 0 - 8.2-12.2 Violated in 0 structures by 0.00 A. Peak 270 from c13no.peaks (4.63, 4.63, 56.61 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 78 + HA ARG 78 OK 100 100 - 100 Peak 271 from c13no.peaks (1.70, 4.63, 56.61 ppm; 3.94 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ARG 78 + HA ARG 78 OK 100 100 100 100 2.4-2.5 3.0=100 Violated in 0 structures by 0.00 A. Peak 272 from c13no.peaks (1.77, 4.63, 56.61 ppm; 3.56 A): 1 out of 6 assignments used, quality = 0.99: * HG2 ARG 78 + HA ARG 78 OK 99 100 100 99 2.5-3.0 4.1=68, 2829/3.0=41...(12) QE MET 83 - HA ARG 78 far 5 100 5 - 4.0-5.3 QD LYS 80 - HA ARG 78 far 0 65 0 - 6.3-9.6 HB3 ARG 74 - HA ARG 78 far 0 60 0 - 8.0-9.1 QB LEU 84 - HA ARG 78 far 0 95 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 273 from c13no.peaks (3.06, 4.63, 56.61 ppm; 4.84 A): 1 out of 2 assignments used, quality = 1.00: * HD2 ARG 78 + HA ARG 78 OK 100 100 100 100 4.4-4.6 3.0/272=87, 2806/3.0=86...(10) HE2 LYS 80 - HA ARG 78 far 0 87 0 - 6.1-9.4 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 1 assignment used, quality = 1.00: * HD3 ARG 78 + HA ARG 78 OK 100 100 100 100 4.4-4.9 5.4=100 Violated in 0 structures by 0.00 A. Peak 275 from c13no.peaks (4.63, 1.70, 32.61 ppm; 5.13 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 78 + HB2 ARG 78 OK 100 100 100 100 2.4-2.5 3.0=100 Violated in 0 structures by 0.00 A. Peak 276 from c13no.peaks (1.70, 1.70, 32.61 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ARG 78 + HB2 ARG 78 OK 100 100 - 100 Peak 277 from c13no.peaks (1.77, 1.70, 32.61 ppm; 3.95 A): 2 out of 7 assignments used, quality = 1.00: * HG2 ARG 78 + HB2 ARG 78 OK 100 100 100 100 2.3-3.0 2.9=100 QE MET 83 + HB2 ARG 78 OK 89 100 90 100 3.3-4.8 1645/1.8=92, 1642/3.9=45...(10) QD LYS 80 - HB2 ARG 78 far 0 65 0 - 6.4-9.6 HB2 LEU 86 - HB2 ARG 78 far 0 100 0 - 8.2-11.4 HB3 ARG 74 - HB2 ARG 78 far 0 60 0 - 8.4-9.6 QB LEU 84 - HB2 ARG 78 far 0 95 0 - 8.5-9.3 Violated in 0 structures by 0.00 A. Peak 278 from c13no.peaks (3.06, 1.70, 32.61 ppm; 5.45 A): 1 out of 2 assignments used, quality = 1.00: * HD2 ARG 78 + HB2 ARG 78 OK 100 100 100 100 2.3-3.0 3.9=100 HE2 LYS 80 - HB2 ARG 78 far 0 87 0 - 6.5-9.4 Violated in 0 structures by 0.00 A. Peak 279 from c13no.peaks (2.77, 1.70, 32.61 ppm; 5.35 A): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 78 + HB2 ARG 78 OK 100 100 100 100 2.5-3.8 3.9=100 Violated in 0 structures by 0.00 A. Peak 280 from c13no.peaks (4.45, 4.45, 56.67 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA SER 79 + HA SER 79 OK 100 100 - 100 Peak 281 from c13no.peaks (3.79, 3.79, 61.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LYS 80 + HA LYS 80 OK 100 100 - 100 Peak 282 from c13no.peaks (1.87, 3.79, 61.68 ppm; 3.66 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LYS 80 + HA LYS 80 OK 100 100 100 100 2.3-2.8 3.0=100 QB ARG 66 - HA LYS 80 far 0 96 0 - 4.8-6.5 QB ALA 61 - HA LYS 380 far 0 83 0 - 8.3-18.4 Violated in 0 structures by 0.00 A. Peak 283 from c13no.peaks (1.62, 3.79, 61.68 ppm; 3.75 A): 1 out of 7 assignments used, quality = 0.96: * HG2 LYS 80 + HA LYS 80 OK 96 100 100 96 3.2-3.7 4.1=74, 3.6/285=33...(8) ?HB3 LEU 73 - HA LYS 80 far 1 45 3 - 4.2-5.7 QG ARG 46 - HA LYS 380 far 0 71 0 - 7.3-27.5 QB ALA 43 - HA LYS 380 far 0 95 0 - 8.4-23.2 QB ALA 95 - HA LYS 380 far 0 97 0 - 8.6-22.2 QG ARG 48 - HA LYS 380 far 0 100 0 - 9.0-27.2 QB ALA 43 - HA LYS 80 far 0 95 0 - 9.5-11.1 Violated in 1 structures by 0.01 A. Peak 284 from c13no.peaks (1.74, 3.79, 61.68 ppm; 4.16 A increased from 3.70 A): 2 out of 10 assignments used, quality = 1.00: * QD LYS 80 + HA LYS 80 OK 100 100 100 100 2.2-4.5 4.2=94, 2.5/283=75...(17) QB LEU 84 + HA LYS 80 OK 91 93 100 98 3.5-4.2 8248=49, 2.3/2861=47...(11) ?HB3 LEU 73 - HA LYS 80 poor 7 30 25 - 4.2-5.7 HG2 ARG 70 - HA LYS 80 far 0 100 0 - 4.9-6.7 HB2 LEU 86 - HA LYS 380 far 0 76 0 - 5.9-24.4 HB2 LEU 86 - HA LYS 80 far 0 76 0 - 7.4-10.2 HG2 ARG 78 - HA LYS 80 far 0 65 0 - 7.7-8.7 HG LEU 89 - HA LYS 380 far 0 97 0 - 8.9-24.4 HG LEU 89 - HA LYS 80 far 0 97 0 - 9.3-14.6 QD LYS 80 - HA LYS 380 far 0 100 0 - 9.7-17.7 Violated in 0 structures by 0.00 A. Peak 285 from c13no.peaks (3.08, 3.79, 61.68 ppm; 5.03 A increased from 4.73 A): 1 out of 4 assignments used, quality = 1.00: * HE2 LYS 80 + HA LYS 80 OK 100 100 100 100 1.4-4.8 727=100, 3.6/283=80...(15) HD2 ARG 66 - HA LYS 80 far 0 99 0 - 6.0-8.8 HD2 ARG 78 - HA LYS 80 far 0 87 0 - 6.5-7.7 HB2 CYS 49 - HA LYS 380 far 0 100 0 - 6.6-31.7 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 12 assignments used, quality = 1.00: * HA LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.3-2.8 3.0=100 HA ARG 66 - HB2 LYS 80 far 0 97 0 - 5.1-8.1 HA3 GLY 94 - HB2 LYS 380 far 0 100 0 - 5.2-30.6 HA LEU 84 - HB2 LYS 80 far 0 65 0 - 5.5-7.6 HA GLU 113 - HB2 LYS 380 far 0 99 0 - 7.7-19.7 HA GLU 113 - HB2 LYS 80 far 0 99 0 - 8.1-16.8 HD3 PRO 112 - HB2 LYS 380 far 0 90 0 - 8.7-21.0 HD3 PRO 112 - HB2 LYS 80 far 0 90 0 - 8.8-15.6 HA LEU 45 - HB2 LYS 380 far 0 65 0 - 8.9-32.4 HA LEU 84 - HB2 LYS 380 far 0 65 0 - 9.1-21.3 HA LEU 62 - HB2 LYS 80 far 0 98 0 - 9.3-13.3 HA2 GLY 110 - HB2 LYS 80 far 0 60 0 - 9.7-18.4 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 7 assignments used, quality = 1.00: * HG2 LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.2-3.0 3.0=100 QB ALA 43 - HB2 LYS 380 far 0 95 0 - 7.1-22.9 QG ARG 48 - HB2 LYS 380 far 0 100 0 - 7.4-27.4 QG ARG 46 - HB2 LYS 380 far 0 71 0 - 7.6-26.7 QB ALA 95 - HB2 LYS 380 far 0 97 0 - 8.5-22.6 HG2 LYS 80 - HB2 LYS 380 far 0 100 0 - 9.2-21.3 Violated in 0 structures by 0.00 A. Peak 289 from c13no.peaks (1.74, 1.87, 33.50 ppm; 3.17 A): 2 out of 12 assignments used, quality = 1.00: * QD LYS 80 + HB2 LYS 80 OK 99 100 100 99 2.0-3.5 3.3=88, 2.5/2868=32...(15) QB LEU 84 + HB2 LYS 80 OK 30 93 43 76 3.2-5.6 2.3/2860=30, ~2849=22...(10) HB2 LEU 86 - HB2 LYS 380 far 0 76 0 - 4.0-24.8 HG2 ARG 70 - HB2 LYS 80 far 0 100 0 - 4.6-7.0 HG LEU 89 - HB2 LYS 380 far 0 97 0 - 6.9-24.2 QD LYS 80 - HB2 LYS 380 far 0 100 0 - 8.6-17.6 HB2 LEU 86 - HB2 LYS 80 far 0 76 0 - 8.8-12.8 QB LEU 84 - HB2 LYS 380 far 0 93 0 - 9.0-16.9 HG LEU 89 - HB2 LYS 80 far 0 97 0 - 9.4-15.5 HG2 ARG 78 - HB2 LYS 80 far 0 65 0 - 9.5-11.1 HB2 LEU 62 - HB2 LYS 80 far 0 97 0 - 9.9-14.5 Violated in 1 structures by 0.01 A. Peak 290 from c13no.peaks (3.08, 1.87, 33.50 ppm; 5.28 A): 1 out of 7 assignments used, quality = 1.00: * HE2 LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.0-4.6 5.0=100 HD2 ARG 66 - HB2 LYS 80 lone 0 99 40 1 4.3-8.4 HB2 CYS 49 - HB2 LYS 380 far 0 100 0 - 6.2-31.6 HE2 LYS 80 - HB2 LYS 380 far 0 100 0 - 8.5-19.0 HD2 ARG 78 - HB2 LYS 80 far 0 87 0 - 8.8-10.0 HD2 ARG 66 - HB2 LYS 380 far 0 99 0 - 9.1-19.5 HB3 PHE 92 - HB2 LYS 380 far 0 57 0 - 9.5-25.2 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 13 assignments used, quality = 1.00: * HB2 GLU 81 + HA GLU 81 OK 100 100 100 100 2.2-2.4 3.0=100 HG LEU 68 - HA GLU 381 far 2 68 3 - 2.8-25.8 HB2 GLU 113 - HA GLU 81 far 0 100 0 - 4.3-12.8 QB GLN 82 - HA GLU 81 far 0 92 0 - 5.0-5.5 HB2 GLU 81 - HA GLU 381 far 0 100 0 - 5.1-19.3 HG LEU 93 - HA GLU 381 far 0 89 0 - 5.6-27.2 QG PRO 75 - HA GLU 81 far 0 65 0 - 6.7-8.5 HB2 GLU 113 - HA GLU 381 far 0 100 0 - 7.4-17.2 HB3 PRO 98 - HA GLU 381 far 0 71 0 - 8.3-35.3 QB GLN 82 - HA GLU 381 far 0 92 0 - 8.4-19.3 HB2 PRO 109 - HA GLU 81 far 0 76 0 - 8.6-17.6 QG PRO 75 - HA GLU 381 far 0 65 0 - 9.1-20.9 HB3 PRO 97 - HA GLU 381 far 0 81 0 - 9.7-31.0 Violated in 0 structures by 0.00 A. Peak 293 from c13no.peaks (1.94, 3.83, 61.06 ppm; 3.15 A): 1 out of 10 assignments used, quality = 1.00: * HB3 GLU 81 + HA GLU 81 OK 100 100 100 100 2.4-3.0 3.0=100 QB ARG 46 - HA GLU 381 far 5 92 5 - 3.2-25.6 HB2 LEU 93 - HA GLU 381 far 2 98 3 - 2.6-26.7 HB3 GLN 101 - HA GLU 381 far 2 97 3 - 3.6-30.2 HB3 GLU 113 - HA GLU 81 far 0 81 0 - 5.1-13.9 HB3 GLU 81 - HA GLU 381 far 0 100 0 - 5.2-20.0 HB3 GLU 113 - HA GLU 381 far 0 81 0 - 7.3-16.4 HB2 LEU 65 - HA GLU 381 far 0 99 0 - 7.5-18.9 HB VAL 104 - HA GLU 381 far 0 68 0 - 8.1-26.8 HB2 LEU 65 - HA GLU 81 far 0 99 0 - 8.4-11.6 Violated in 0 structures by 0.00 A. Peak 294 from c13no.peaks (2.42, 3.83, 61.06 ppm; 3.97 A increased from 3.73 A): 1 out of 10 assignments used, quality = 1.00: * HG2 GLU 81 + HA GLU 81 OK 100 100 100 100 3.1-4.2 3.7=100 HG2 GLU 85 - HA GLU 81 far 7 65 10 - 3.5-6.3 HG2 GLU 114 - HA GLU 81 far 5 65 8 - 4.2-14.8 HG2 GLU 81 - HA GLU 381 far 3 100 3 - 3.0-20.4 QG GLN 82 - HA GLU 81 far 2 63 3 - 4.6-6.4 QG GLN 105 - HA GLU 381 far 0 89 0 - 5.4-28.4 HG2 GLU 85 - HA GLU 381 far 0 65 0 - 6.4-21.8 HB2 PRO 98 - HA GLU 381 far 0 87 0 - 7.2-35.8 HG2 GLU 60 - HA GLU 381 far 0 97 0 - 7.4-21.5 QG GLN 82 - HA GLU 381 far 0 63 0 - 7.5-20.5 Violated in 3 structures by 0.02 A. Peak 295 from c13no.peaks (3.83, 2.01, 29.28 ppm; 3.39 A): 1 out of 26 assignments used, quality = 1.00: * HA GLU 81 + HB2 GLU 81 OK 100 100 100 100 2.2-2.4 3.0=100 HD3 PRO 58 - HB3 GLU 360 far 8 81 10 - 2.2-16.4 HA GLU 54 - HB3 GLU 360 far 0 97 0 - 4.0-15.0 HD3 PRO 112 - HB2 GLU 113 far 0 37 0 - 4.0-6.3 HA GLU 81 - HB2 GLU 113 far 0 67 0 - 4.3-12.8 HA ARG 48 - HB2 GLU 413 far 0 67 0 - 4.7-24.2 HA2 GLY 110 - HB2 GLU 81 far 0 93 0 - 4.8-15.2 HD2 PRO 97 - HB3 GLU 360 far 0 86 0 - 5.0-18.6 HA GLU 81 - HB2 GLU 381 far 0 100 0 - 5.1-19.3 HD3 PRO 58 - HB3 GLU 60 far 0 81 0 - 5.1-8.1 HA GLU 54 - HB3 GLU 60 far 0 97 0 - 5.2-11.0 HD3 PRO 98 - HB2 GLU 413 far 0 67 0 - 5.8-28.2 HD2 PRO 97 - HB2 GLU 413 far 0 56 0 - 6.3-22.7 HD3 PRO 112 - HB2 GLU 81 far 0 65 0 - 6.5-11.8 HA ARG 48 - HB3 GLU 360 far 0 97 0 - 6.6-18.5 HD3 PRO 112 - HB2 GLU 381 far 0 65 0 - 7.0-21.0 HD2 PRO 97 - HB3 GLU 60 far 0 86 0 - 7.1-14.2 HA GLU 81 - HB2 GLU 413 far 0 67 0 - 7.4-17.2 HD2 PRO 126 - HB2 GLU 413 far 0 61 0 - 7.4-33.1 HD3 PRO 112 - HB2 GLU 413 far 0 37 0 - 7.6-16.6 HA2 GLY 110 - HB2 GLU 113 far 0 57 0 - 8.1-9.3 HD3 PRO 98 - HB3 GLU 360 far 0 97 0 - 8.3-22.9 HA ARG 48 - HB2 GLU 381 far 0 100 0 - 8.5-29.9 HD3 PRO 112 - HB3 GLU 360 far 0 60 0 - 9.1-17.8 HA2 GLY 110 - HB2 GLU 413 far 0 57 0 - 9.1-23.1 HD2 PRO 126 - HB3 GLU 360 far 0 92 0 - 9.4-31.7 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 36 assignments used, quality = 1.00: * HB3 GLU 81 + HB2 GLU 81 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 113 + HB2 GLU 113 OK 47 47 100 100 1.8-1.8 1.8=100 HB2 LEU 93 - HB2 GLU 381 far 2 98 3 - 1.8-28.4 HB2 LEU 93 - HB2 GLU 413 far 2 63 3 - 2.6-23.3 QB ARG 46 - HB2 GLU 381 far 0 92 0 - 3.3-26.5 HB3 GLN 101 - HB2 GLU 381 far 0 97 0 - 3.5-31.8 HB3 GLU 81 - HB2 GLU 381 far 0 100 0 - 4.0-18.6 HB3 GLN 101 - HB2 GLU 413 far 0 61 0 - 4.2-26.0 HB3 GLU 81 - HB2 GLU 113 far 0 67 0 - 4.9-12.2 HB3 GLU 113 - HB2 GLU 81 far 0 81 0 - 5.2-13.8 HB2 LEU 65 - HB2 GLU 113 far 0 64 0 - 5.6-12.9 HG LEU 122 - HB2 GLU 413 far 0 66 0 - 5.7-24.8 HB VAL 104 - HB2 GLU 381 far 0 68 0 - 6.3-28.4 HB3 GLU 113 - HB3 GLU 360 far 0 75 0 - 6.6-18.7 HB3 GLU 125 - HB2 GLU 413 far 0 66 0 - 6.6-28.5 HG LEU 118 - HB3 GLU 360 far 0 96 0 - 6.7-21.3 HB VAL 104 - HB2 GLU 413 far 0 38 0 - 6.7-23.1 HB2 LEU 65 - HB2 GLU 381 far 0 99 0 - 7.0-20.4 HB2 LEU 65 - HB3 GLU 360 far 0 95 0 - 7.1-17.5 HG LEU 122 - HB3 GLU 360 far 0 96 0 - 7.1-24.6 HB2 LEU 65 - HB2 GLU 413 far 0 64 0 - 7.3-17.0 HB3 GLU 113 - HB3 GLU 60 far 0 75 0 - 7.6-16.5 HG LEU 118 - HB2 GLU 113 far 0 66 0 - 7.7-9.2 HB3 GLU 125 - HB3 GLU 360 far 0 96 0 - 8.0-27.3 HB2 LEU 65 - HB3 GLU 60 far 0 95 0 - 8.1-11.1 HB2 LEU 93 - HB2 GLU 113 far 0 63 0 - 8.2-13.1 HB3 GLU 113 - HB2 GLU 381 far 0 81 0 - 8.4-18.2 HB VAL 104 - HB3 GLU 360 far 0 63 0 - 8.5-21.7 HB VAL 104 - HB2 GLU 113 far 0 38 0 - 8.8-13.3 HB2 LEU 93 - HB3 GLU 360 far 0 94 0 - 8.8-20.8 HB3 GLU 81 - HB2 GLU 413 far 0 67 0 - 8.9-18.9 HB2 LEU 65 - HB2 GLU 81 far 0 99 0 - 9.2-13.5 QB ARG 46 - HB3 GLU 360 far 0 86 0 - 9.7-20.9 HG LEU 118 - HB2 GLU 81 far 0 100 0 - 9.8-19.8 HG LEU 118 - HB2 GLU 413 far 0 66 0 - 9.9-20.8 QB ARG 46 - HB2 GLU 413 far 0 56 0 - 10.0-23.0 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 28 assignments used, quality = 1.00: * HG2 GLU 81 + HB2 GLU 81 OK 99 100 100 99 2.2-3.0 3.0=99, 2912/3.7=26...(6) HG2 GLU 60 + HB3 GLU 60 OK 92 92 100 100 2.4-3.0 3.0=100 HG2 GLU 114 - HB2 GLU 81 far 7 65 10 - 2.4-15.2 HG2 GLU 81 - HB2 GLU 381 far 3 100 3 - 2.5-20.0 HB2 PRO 58 - HB3 GLU 360 far 2 68 3 - 3.1-14.8 HG2 GLU 114 - HB2 GLU 113 far 0 37 0 - 3.6-5.5 QG GLN 105 - HB2 GLU 413 far 0 53 0 - 3.9-25.4 HG2 GLU 85 - HB2 GLU 381 far 0 65 0 - 4.2-23.8 QG GLN 105 - HB2 GLU 381 far 0 89 0 - 4.3-30.0 QG GLN 82 - HB2 GLU 81 far 0 63 0 - 4.3-7.3 HB2 PRO 98 - HB2 GLU 413 far 0 52 0 - 4.4-30.8 HG2 GLU 85 - HB2 GLU 81 far 0 65 0 - 4.8-7.9 QG GLN 82 - HB2 GLU 381 far 0 63 0 - 5.5-20.5 HG2 GLU 81 - HB2 GLU 113 far 0 67 0 - 5.7-14.0 HG2 GLU 60 - HB2 GLU 381 far 0 97 0 - 6.2-21.4 HG2 GLU 81 - HB2 GLU 413 far 0 67 0 - 6.4-20.9 HG2 GLU 85 - HB2 GLU 113 far 0 37 0 - 6.5-12.6 HG2 GLU 60 - HB3 GLU 360 far 0 92 0 - 6.7-15.8 HB2 PRO 58 - HB3 GLU 60 far 0 68 0 - 7.3-9.5 HB2 PRO 58 - HB2 GLU 413 far 0 42 0 - 7.6-17.1 HB2 PRO 58 - HB2 GLU 113 far 0 42 0 - 8.2-13.0 QG GLN 82 - HB2 GLU 113 far 0 35 0 - 8.3-14.3 HG2 GLU 60 - HB2 GLU 413 far 0 61 0 - 8.4-20.2 HB2 PRO 98 - HB2 GLU 381 far 0 87 0 - 8.7-37.2 HG2 GLU 114 - HB3 GLU 360 far 0 60 0 - 8.8-22.4 QG GLN 107 - HB3 GLU 360 far 0 75 0 - 9.4-23.1 HG2 GLU 60 - HB2 GLU 113 far 0 61 0 - 9.7-16.0 QG GLN 107 - HB2 GLU 113 far 0 47 0 - 9.9-11.3 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 21 assignments used, quality = 1.00: * HA GLU 81 + HB3 GLU 81 OK 100 100 100 100 2.4-3.0 3.0=100 HA2 GLY 110 - HB3 GLU 81 far 5 93 5 - 3.6-16.0 HA GLU 81 - HB3 GLU 113 far 0 47 0 - 5.1-13.9 HA ARG 48 - HB3 GLU 413 far 0 47 0 - 5.1-23.4 HA GLU 81 - HB3 GLU 381 far 0 100 0 - 5.2-20.0 HD3 PRO 112 - HB3 GLU 113 far 0 25 0 - 5.3-7.4 HD2 PRO 97 - HB3 GLU 413 far 0 39 0 - 5.5-22.1 HD3 PRO 98 - HB3 GLU 413 far 0 47 0 - 5.9-27.5 HD3 PRO 112 - HB3 GLU 81 far 0 65 0 - 6.4-11.3 HD2 PRO 40 - HB2 ARG 74 far 0 79 0 - 6.6-10.8 HD3 PRO 112 - HB3 GLU 413 far 0 25 0 - 7.1-16.7 HD3 PRO 112 - HB3 GLU 381 far 0 65 0 - 7.2-21.2 HA GLU 81 - HB3 GLU 413 far 0 47 0 - 7.3-16.4 HA ARG 48 - HB3 GLU 381 far 0 100 0 - 7.9-30.6 HA2 GLY 110 - HB3 GLU 113 far 0 40 0 - 8.2-10.9 HD2 PRO 126 - HB3 GLU 413 far 0 43 0 - 8.6-32.5 HD3 PRO 58 - HB3 GLU 113 far 0 36 0 - 8.8-13.6 HA2 GLY 110 - HB3 GLU 413 far 0 40 0 - 9.0-23.5 HD3 PRO 58 - HB3 GLU 413 far 0 36 0 - 9.3-18.2 HD3 PRO 98 - HB3 GLU 381 far 0 100 0 - 9.4-35.1 HA GLU 54 - HB3 GLU 413 far 0 47 0 - 9.4-20.5 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 35 assignments used, quality = 1.00: * HB2 GLU 81 + HB3 GLU 81 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLU 113 + HB3 GLU 113 OK 47 47 100 100 1.8-1.8 1.8=100 HG LEU 68 - HB3 GLU 381 far 2 68 3 - 2.9-27.9 HG LEU 93 - HB3 GLU 413 far 1 37 3 - 1.7-23.8 QB GLN 82 - HB3 GLU 81 far 0 92 0 - 3.8-5.4 HB2 GLU 81 - HB3 GLU 381 far 0 100 0 - 4.0-18.6 QB GLU 76 - HB2 ARG 74 far 0 59 0 - 4.0-5.6 HB3 PRO 98 - HB3 GLU 413 far 0 27 0 - 4.5-29.7 HB2 GLU 113 - HB3 GLU 81 far 0 100 0 - 4.9-12.2 HB3 PRO 97 - HB3 GLU 413 far 0 32 0 - 4.9-24.6 HB2 GLU 81 - HB3 GLU 113 far 0 47 0 - 5.2-13.8 QG PRO 75 - HB2 ARG 74 far 0 50 0 - 5.4-6.1 HG LEU 93 - HB3 GLU 381 far 0 89 0 - 5.6-29.0 HB3 GLU 60 - HB3 GLU 413 far 0 44 0 - 6.6-18.7 HB2 PRO 109 - HB3 GLU 113 far 0 30 0 - 6.7-8.6 QG PRO 75 - HB3 GLU 413 far 0 25 0 - 6.8-20.2 QB GLN 82 - HB3 GLU 381 far 0 92 0 - 6.9-21.6 QG PRO 75 - HB3 GLU 81 far 0 65 0 - 7.3-10.0 HB2 PRO 109 - HB3 GLU 81 far 0 76 0 - 7.4-18.5 QG PRO 75 - HB3 GLU 381 far 0 65 0 - 7.5-20.9 HG LEU 93 - HB3 GLU 113 far 0 37 0 - 7.5-13.8 HB3 GLU 60 - HB3 GLU 113 far 0 44 0 - 7.6-16.5 HB2 PRO 109 - HB3 GLU 413 far 0 30 0 - 7.7-22.4 HB3 PRO 98 - HB3 GLU 381 far 0 71 0 - 7.9-36.9 HB2 ARG 103 - HB3 GLU 413 far 0 36 0 - 8.0-26.6 QB GLU 54 - HB3 GLU 413 far 0 47 0 - 8.2-20.3 QG PRO 75 - HB3 GLU 113 far 0 25 0 - 8.3-18.8 HG LEU 68 - HB3 GLU 413 far 0 26 0 - 8.3-21.8 QB GLN 82 - HB2 ARG 74 far 0 74 0 - 8.4-11.0 HB2 GLU 81 - HB3 GLU 413 far 0 47 0 - 8.4-18.2 HB2 ARG 103 - HB3 GLU 381 far 0 87 0 - 8.7-31.8 HB2 GLU 113 - HB3 GLU 381 far 0 100 0 - 8.9-18.9 QB GLN 82 - HB3 GLU 113 far 0 39 0 - 8.9-15.9 HG LEU 68 - HB3 GLU 113 far 0 26 0 - 9.7-21.2 HG LEU 93 - HB3 GLU 81 far 0 89 0 - 9.9-19.7 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 25 assignments used, quality = 1.00: * HG2 GLU 81 + HB3 GLU 81 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 GLU 76 - HB2 ARG 74 poor 10 43 23 - 2.9-4.6 QG GLN 82 - HB3 GLU 81 far 9 63 15 - 2.9-6.5 HG2 GLU 114 - HB3 GLU 81 far 5 65 8 - 3.4-14.9 HG2 GLU 81 - HB3 GLU 381 far 3 100 3 - 3.4-21.0 QG GLN 105 - HB3 GLU 381 far 2 89 3 - 3.3-30.0 HG2 GLU 85 - HB3 GLU 81 far 2 65 3 - 3.5-8.0 QG GLN 105 - HB3 GLU 413 far 1 37 3 - 3.6-25.3 HG2 GLU 114 - HB3 GLU 113 far 0 25 0 - 4.0-6.5 HB2 PRO 98 - HB3 GLU 413 far 0 36 0 - 4.3-30.2 HG2 GLU 85 - HB3 GLU 381 far 0 65 0 - 5.2-24.3 QG GLN 82 - HB3 GLU 381 far 0 63 0 - 5.6-21.0 HB2 PRO 58 - HB3 GLU 413 far 0 28 0 - 6.1-16.6 HG2 GLU 60 - HB3 GLU 413 far 0 43 0 - 7.0-19.3 HG2 GLU 81 - HB3 GLU 413 far 0 47 0 - 7.1-19.9 HG2 GLU 81 - HB3 GLU 113 far 0 47 0 - 7.1-15.0 HG2 GLU 85 - HB3 GLU 113 far 0 25 0 - 7.2-14.1 HB2 PRO 58 - HB3 GLU 113 far 0 28 0 - 7.2-12.7 HB2 PRO 98 - HB3 GLU 381 far 0 87 0 - 7.2-37.1 HG2 GLU 60 - HB3 GLU 381 far 0 97 0 - 7.7-22.6 HG2 GLU 60 - HB3 GLU 113 far 0 43 0 - 8.2-15.9 QG GLN 82 - HB2 ARG 74 far 0 48 0 - 8.7-11.5 QG GLN 107 - HB3 GLU 113 far 0 32 0 - 8.9-11.8 QG GLN 82 - HB3 GLU 113 far 0 23 0 - 8.9-15.3 QG GLN 107 - HB3 GLU 413 far 0 32 0 - 9.4-22.8 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): 2 out of 26 assignments used, quality = 1.00: * QB GLN 82 + HA GLN 82 OK 100 100 100 100 2.1-2.4 2.5=100 QB ARG 70 + HA GLN 71 OK 25 43 85 69 3.6-4.7 276/3.0=56, ~222=17, ~274=15 HG LEU 93 - HA LEU 89 far 10 82 13 - 3.0-8.1 HB2 GLU 113 - HA LEU 89 far 2 66 3 - 2.7-8.7 HB2 GLU 81 - HA GLN 82 far 0 92 0 - 4.8-5.7 HB2 PRO 109 - HA LEU 89 far 0 79 0 - 6.2-9.4 HB3 PRO 98 - HA GLN 382 far 0 97 0 - 6.2-37.4 QG PRO 75 - HA GLN 71 far 0 53 0 - 6.5-7.9 HB2 GLU 81 - HA LEU 389 far 0 71 0 - 6.5-23.0 HB2 GLU 81 - HA GLN 382 far 0 92 0 - 6.9-22.4 HG LEU 93 - HA LEU 389 far 0 82 0 - 7.1-20.6 HB2 GLU 113 - HA LEU 389 far 0 66 0 - 7.1-18.2 QB GLU 76 - HA GLN 71 far 0 56 0 - 7.2-8.5 HB3 GLU 60 - HA LEU 389 far 0 81 0 - 7.3-17.2 HB2 GLU 113 - HA GLN 82 far 0 87 0 - 7.5-14.0 HB3 PRO 98 - HA LEU 389 far 0 77 0 - 7.8-28.3 HB2 GLU 81 - HA GLN 371 far 0 49 0 - 7.8-27.3 HB2 GLU 81 - HA LEU 89 far 0 71 0 - 7.9-11.8 QG PRO 75 - HA GLN 82 far 0 96 0 - 8.9-10.5 QB GLN 82 - HA GLN 371 far 0 59 0 - 9.3-27.5 QB ARG 70 - HA GLN 82 far 0 83 0 - 9.4-11.9 QG PRO 75 - HA GLN 382 far 0 96 0 - 9.6-24.7 QB ARG 70 - HA GLN 382 far 0 83 0 - 9.7-24.3 QG PRO 75 - HA LEU 389 far 0 75 0 - 9.7-21.0 HG LEU 93 - HA GLN 382 far 0 100 0 - 9.8-28.5 QB GLN 82 - HA LEU 89 far 0 83 0 - 9.9-12.1 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 21 assignments used, quality = 0.93: * QG GLN 82 + HA GLN 82 OK 89 100 100 89 2.6-3.3 3.4=83, 1056/3.0=35, ~1354=4 HG3 GLN 71 + HA GLN 71 OK 36 59 65 94 2.4-4.1 3.9=52, 272/3.0=43...(7) HG2 GLU 81 - HA GLN 82 far 5 63 8 - 3.4-6.7 HG2 GLU 113 - HA LEU 89 far 0 62 0 - 3.9-8.7 QB GLU 90 - HA GLN 382 far 0 68 0 - 4.9-25.2 QB GLU 90 - HA LEU 89 far 0 49 0 - 5.0-5.5 HG2 GLU 113 - HA LEU 389 far 0 62 0 - 5.7-15.9 QB GLU 90 - HA LEU 389 far 0 49 0 - 6.1-18.4 HG3 GLN 71 - HA GLN 382 far 0 100 0 - 6.8-28.7 HG3 GLN 59 - HA LEU 389 far 0 82 0 - 6.9-18.3 HG2 GLU 81 - HA GLN 371 far 0 30 0 - 7.0-28.3 HG2 GLU 81 - HA GLN 382 far 0 63 0 - 7.3-23.4 QG GLN 82 - HA GLN 371 far 0 59 0 - 7.7-27.7 HG2 GLU 81 - HA LEU 389 far 0 45 0 - 8.2-24.6 HG2 GLU 113 - HA GLN 82 far 0 83 0 - 8.3-14.2 QG GLN 82 - HA GLN 382 far 0 100 0 - 8.6-22.1 HG3 GLN 59 - HA LEU 89 far 0 82 0 - 8.9-12.9 HG2 GLU 81 - HA LEU 89 far 0 45 0 - 9.1-12.8 QB GLU 90 - HA GLN 82 far 0 68 0 - 9.1-11.3 QG GLN 107 - HA LEU 89 far 0 80 0 - 9.8-13.2 QG GLN 82 - HA LEU 89 far 0 83 0 - 9.9-12.7 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 8 assignments used, quality = 1.00: * HA GLN 82 + QB GLN 82 OK 100 100 100 100 2.1-2.4 2.5=100 HA ARG 46 - QB GLN 382 far 0 63 0 - 5.3-31.4 QD PRO 38 - QB GLN 382 far 0 71 0 - 7.0-30.0 HA GLN 105 - QB GLN 382 far 0 81 0 - 8.1-29.1 HA GLN 71 - QB GLN 382 far 0 68 0 - 9.3-27.5 QA GLY 106 - QB GLN 382 far 0 100 0 - 9.5-27.9 HA GLN 91 - QB GLN 382 far 0 89 0 - 9.6-27.0 HA LEU 89 - QB GLN 82 far 0 89 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 307 from c13no.peaks (2.00, 2.00, 29.65 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLN 82 + QB GLN 82 OK 100 100 - 100 Peak 308 from c13no.peaks (2.44, 2.00, 29.65 ppm; 3.33 A): 1 out of 8 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 9 63 15 - 3.2-6.8 QB GLU 90 - QB GLN 382 far 0 68 0 - 5.6-23.5 HG3 GLN 71 - QB GLN 382 far 0 100 0 - 6.0-26.5 HG2 GLU 81 - QB GLN 382 far 0 63 0 - 7.5-21.4 QG GLN 82 - QB GLN 382 far 0 100 0 - 8.6-20.4 HG2 GLU 113 - QB GLN 82 far 0 83 0 - 9.2-14.9 QB GLU 90 - QB GLN 82 far 0 68 0 - 9.6-11.5 Violated in 0 structures by 0.00 A. Peak 309 from c13no.peaks (3.66, 3.66, 60.59 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA MET 83 + HA MET 83 OK 100 100 - 100 Peak 310 from c13no.peaks (2.22, 3.66, 60.59 ppm; 3.72 A): 1 out of 5 assignments used, quality = 1.00: * HB2 MET 83 + HA MET 83 OK 100 100 100 100 2.7-3.0 3.0=100 HG3 GLU 81 - HA MET 383 far 0 100 0 - 6.8-27.1 HG3 GLU 81 - HA MET 83 far 0 100 0 - 7.1-8.8 HB VAL 77 - HA MET 83 far 0 60 0 - 8.0-10.6 HG3 GLU 113 - HA MET 83 far 0 100 0 - 9.6-15.8 Violated in 0 structures by 0.00 A. Peak 311 from c13no.peaks (2.60, 3.66, 60.59 ppm; 3.87 A): 1 out of 3 assignments used, quality = 1.00: * HG2 MET 83 + HA MET 83 OK 100 100 100 100 2.4-3.3 3.8=100 HB2 CYS 69 - HA MET 83 far 0 99 0 - 6.2-7.4 HD3 ARG 44 - HA MET 83 far 0 95 0 - 8.4-10.2 Violated in 0 structures by 0.00 A. Peak 312 from c13no.peaks (3.66, 2.22, 33.87 ppm; 4.21 A): 1 out of 1 assignment used, quality = 1.00: * HA MET 83 + HB2 MET 83 OK 100 100 100 100 2.7-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 313 from c13no.peaks (2.22, 2.22, 33.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 MET 83 + HB2 MET 83 OK 100 100 - 100 Peak 314 from c13no.peaks (2.60, 2.22, 33.87 ppm; 4.31 A): 1 out of 4 assignments used, quality = 1.00: * HG2 MET 83 + HB2 MET 83 OK 100 100 100 100 2.4-3.0 2.9=100 HB2 CYS 69 - HB2 MET 83 far 15 99 15 - 4.5-6.4 HD3 ARG 44 - HB2 MET 83 far 0 95 0 - 8.2-11.1 HD3 ARG 44 - HB2 MET 383 far 0 95 0 - 8.9-29.8 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 11 assignments used, quality = 1.00: * QB LEU 84 + HA LEU 84 OK 100 100 100 100 2.2-2.4 2.5=100 ?HB3 LEU 73 - HA LEU 84 far 2 28 8 - 3.6-4.6 QE MET 83 - HA LEU 84 far 0 87 0 - 4.3-5.3 HB2 LEU 86 - HA LEU 84 far 0 98 0 - 5.0-6.2 HG2 ARG 70 - HA LEU 84 far 0 97 0 - 5.4-8.4 QD LYS 80 - HA LEU 84 far 0 93 0 - 5.4-8.4 HG LEU 89 - HA LEU 84 far 0 73 0 - 5.7-11.0 QD LYS 80 - HA LEU 384 far 0 93 0 - 6.7-18.2 QB ARG 48 - HA LEU 384 far 0 65 0 - 8.4-24.6 QB ARG 48 - HA LEU 84 far 0 65 0 - 8.7-10.8 HB2 LEU 86 - HA LEU 384 far 0 98 0 - 9.4-23.8 Violated in 0 structures by 0.00 A. Peak 317 from c13no.peaks (1.82, 3.76, 59.70 ppm; 3.71 A increased from 3.30 A): 2 out of 9 assignments used, quality = 1.00: * HG LEU 84 + HA LEU 84 OK 100 100 100 100 2.6-3.7 3.7=100 HG LEU 87 + HA LEU 84 OK 83 97 85 100 1.7-4.7 2.1/3123=76, 2.1/3124=60...(14) HG LEU 86 - HA LEU 84 far 14 95 15 - 3.4-7.2 HG3 PRO 112 - HA LEU 84 far 0 100 0 - 6.4-12.0 HG2 GLN 91 - HA LEU 84 far 0 85 0 - 7.8-10.6 HG2 GLN 91 - HA LEU 384 far 0 85 0 - 8.2-23.3 HB3 GLU 53 - HA LEU 384 far 0 63 0 - 9.2-27.6 HG LEU 86 - HA LEU 384 far 0 95 0 - 9.2-23.4 HB3 ARG 74 - HA LEU 84 far 0 81 0 - 9.5-10.1 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 8 assignments used, quality = 1.00: QD1 LEU 87 + HA LEU 84 OK 99 100 100 99 1.2-3.4 3123=76, 3117/2.5=55...(12) * QD1 LEU 84 + HA LEU 84 OK 97 100 100 97 1.8-2.5 816=63, 1080/2.9=45...(13) ?HB3 LEU 73 - HA LEU 84 far 5 95 5 - 3.6-4.6 QD2 LEU 89 - HA LEU 84 far 0 100 0 - 5.3-9.8 QD1 LEU 65 - HA LEU 84 far 0 93 0 - 6.2-8.2 QD2 LEU 45 - HA LEU 384 far 0 97 0 - 8.2-26.6 QD1 LEU 87 - HA LEU 384 far 0 100 0 - 9.6-18.1 QD1 LEU 65 - HA LEU 384 far 0 93 0 - 9.9-15.5 Violated in 0 structures by 0.00 A. Peak 319 from c13no.peaks (3.76, 1.76, 41.15 ppm; 3.26 A): 2 out of 8 assignments used, quality = 1.00: * HA LEU 84 + QB LEU 84 OK 100 100 100 100 2.2-2.4 2.5=100 HA LYS 80 + QB LEU 84 OK 26 65 50 80 3.5-4.2 816/2.3=25, 387/1079=23...(11) HA2 GLY 94 - QB LEU 384 far 2 99 3 - 2.0-23.5 HA3 GLY 94 - QB LEU 384 far 2 71 3 - 3.2-22.8 HA LEU 93 - QB LEU 384 far 0 97 0 - 5.6-20.9 HA LEU 62 - QB LEU 84 far 0 87 0 - 6.3-8.2 HA LEU 62 - QB LEU 384 far 0 87 0 - 9.0-13.0 HA LEU 45 - QB LEU 384 far 0 100 0 - 9.2-25.7 Violated in 0 structures by 0.00 A. Peak 320 from c13no.peaks (1.76, 1.76, 41.15 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB LEU 84 + QB LEU 84 OK 100 100 - 100 Peak 321 from c13no.peaks (1.82, 1.76, 41.15 ppm; 2.43 A): 1 out of 12 assignments used, quality = 0.96: * HG LEU 84 + QB LEU 84 OK 96 100 100 96 2.1-2.3 2.5=88, 3022/1079=22...(10) HG LEU 87 - QB LEU 84 far 2 97 3 - 3.0-5.7 HG3 PRO 112 - QB LEU 84 far 0 100 0 - 4.7-9.3 HG LEU 86 - QB LEU 84 far 0 95 0 - 5.0-8.0 HG2 GLN 91 - QB LEU 384 far 0 85 0 - 5.3-19.8 HB3 GLU 53 - QB LEU 384 far 0 63 0 - 6.2-23.7 HG LEU 86 - QB LEU 384 far 0 95 0 - 6.2-20.9 HG2 GLN 91 - QB LEU 84 far 0 85 0 - 7.0-9.9 HG3 PRO 112 - QB LEU 384 far 0 100 0 - 7.2-14.4 HG LEU 87 - QB LEU 384 far 0 97 0 - 8.1-17.0 HB3 ARG 74 - QB LEU 84 far 0 81 0 - 9.2-9.8 HB ILE 100 - QB LEU 384 far 0 100 0 - 9.2-23.4 Violated in 0 structures by 0.00 A. Peak 322 from c13no.peaks (0.74, 1.76, 41.15 ppm; 2.95 A): 2 out of 9 assignments used, quality = 1.00: * QD1 LEU 84 + QB LEU 84 OK 100 100 100 100 2.2-2.5 2.3=100 QD1 LEU 87 + QB LEU 84 OK 45 100 45 99 1.8-4.3 3117=85, 3123/2.5=45...(19) QD2 LEU 89 - QB LEU 84 far 0 100 0 - 4.3-8.5 QD1 LEU 65 - QB LEU 84 far 0 93 0 - 5.4-6.7 QD1 LEU 87 - QB LEU 384 far 0 100 0 - 6.7-15.3 QD1 LEU 65 - QB LEU 384 far 0 93 0 - 7.2-12.8 QD2 LEU 89 - QB LEU 384 far 0 100 0 - 7.7-15.4 QD2 LEU 45 - QB LEU 384 far 0 97 0 - 7.9-22.7 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 16 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 7 89 8 - 3.4-21.0 QG GLU 90 - HA GLU 85 far 0 89 0 - 4.5-8.4 HB2 PRO 112 - HA GLU 85 far 0 71 0 - 4.6-9.2 HG3 PRO 98 - HA GLU 385 far 0 81 0 - 5.1-31.8 HB3 GLN 64 - HA GLU 385 far 0 87 0 - 7.4-20.4 QB GLU 114 - HA GLU 85 far 0 98 0 - 7.4-12.1 HG3 PRO 97 - HA GLU 385 far 0 76 0 - 7.8-26.8 HG3 MET 83 - HA GLU 85 far 0 65 0 - 8.5-9.1 QB GLN 59 - HA GLU 385 far 0 95 0 - 8.9-16.7 QB GLU 85 - HA GLU 385 far 0 100 0 - 9.0-16.9 HB2 PRO 112 - HA GLU 385 far 0 71 0 - 9.3-14.5 HG2 PRO 109 - HA GLU 85 far 0 89 0 - 9.3-12.5 QB GLN 105 - HA GLU 385 far 0 63 0 - 9.4-24.7 QB GLU 67 - HA GLU 85 far 0 100 0 - 9.6-11.1 QB GLU 67 - HA GLU 385 far 0 100 0 - 9.7-20.2 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 8 assignments used, quality = 0.99: * HG3 GLU 85 + HA GLU 85 OK 99 100 100 99 2.4-4.2 1389=85, 1.8/1390=71...(6) HB2 LEU 89 - HA GLU 85 lone 1 99 75 2 2.6-5.1 ~1088=1 HG3 GLU 114 - HA GLU 85 far 0 97 0 - 5.9-11.1 HB2 GLN 64 - HA GLU 385 far 0 73 0 - 6.6-19.1 HB2 LEU 89 - HA GLU 385 far 0 99 0 - 7.0-18.2 HG2 PRO 97 - HA GLU 385 far 0 71 0 - 7.1-26.9 HG3 GLU 67 - HA GLU 385 far 0 100 0 - 8.8-23.6 HG3 GLU 85 - HA GLU 385 far 0 100 0 - 9.5-19.7 Violated in 4 structures by 0.07 A. Peak 326 from c13no.peaks (2.39, 4.07, 59.70 ppm; 3.90 A increased from 3.29 A): 1 out of 9 assignments used, quality = 1.00: * HG2 GLU 85 + HA GLU 85 OK 100 100 100 100 2.6-3.8 1390=100, 1.8/325=79...(4) HB2 PRO 98 - HA GLU 385 far 2 98 3 - 4.0-31.8 HG2 GLN 101 - HA GLU 385 far 0 90 0 - 5.6-24.9 HG2 GLU 81 - HA GLU 85 far 0 65 0 - 6.0-8.9 HG2 GLU 114 - HA GLU 85 far 0 100 0 - 6.6-12.0 HG2 GLU 81 - HA GLU 385 far 0 65 0 - 6.9-23.1 QG GLN 105 - HA GLU 385 far 0 97 0 - 8.0-24.3 HG2 GLU 67 - HA GLU 385 far 0 90 0 - 8.4-22.1 HG2 GLU 85 - HA GLU 385 far 0 100 0 - 9.8-19.6 Violated in 0 structures by 0.00 A. Peak 331 from c13no.peaks (4.07, 2.12, 30.55 ppm; 3.79 A): 1 out of 10 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 43 - QB GLU 385 far 0 68 0 - 5.6-26.8 HA LEU 68 - QB GLU 385 far 0 99 0 - 6.3-21.7 HA GLU 114 - QB GLU 85 far 0 93 0 - 6.7-12.4 HA LEU 96 - QB GLU 385 far 0 99 0 - 7.2-22.2 HA ALA 63 - QB GLU 385 far 0 63 0 - 7.6-17.1 HA ALA 63 - QB GLU 85 far 0 63 0 - 7.9-10.5 HA ALA 42 - QB GLU 385 far 0 93 0 - 7.9-30.8 HA TYR 52 - QB GLU 385 far 0 63 0 - 8.0-21.1 HA GLU 85 - QB GLU 385 far 0 100 0 - 9.0-16.9 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 11 assignments used, quality = 1.00: * HG2 GLU 85 + QB GLU 85 OK 100 100 100 100 2.1-2.5 2.5=100 HG2 GLU 81 - QB GLU 85 far 7 65 10 - 3.5-6.4 HB2 PRO 98 - QB GLU 385 far 2 98 3 - 2.5-30.1 HG2 GLU 114 - QB GLU 85 far 0 100 0 - 4.7-10.1 HG2 GLU 81 - QB GLU 385 far 0 65 0 - 4.7-20.0 HG2 GLN 101 - QB GLU 385 far 0 90 0 - 5.2-23.4 QG GLN 105 - QB GLU 385 far 0 97 0 - 5.6-23.3 HG2 GLU 67 - QB GLU 385 far 0 90 0 - 6.7-20.8 HG2 GLU 85 - QB GLU 385 far 0 100 0 - 8.2-18.7 QG GLN 105 - QB GLU 85 far 0 97 0 - 8.9-14.8 HG2 GLU 60 - QB GLU 385 far 0 90 0 - 9.6-19.9 Violated in 0 structures by 0.00 A. Peak 335 from c13no.peaks (4.19, 4.19, 58.51 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA LEU 86 + HA LEU 86 OK 100 100 - 100 HA ARG 103 + HA ARG 103 OK 66 66 - 100 Peak 336 from c13no.peaks (1.76, 4.19, 58.51 ppm; 3.19 A): 2 out of 17 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 OK 48 49 100 98 2.3-3.7 3544=53, 2.5/3552=41...(15) QD LYS 80 - HA LEU 386 far 2 76 3 - 2.8-21.5 QB LEU 84 - HA LEU 386 far 0 98 0 - 6.2-19.6 QB LEU 84 - HA LEU 86 far 0 98 0 - 6.5-6.9 QB ARG 48 - HA LEU 386 far 0 87 0 - 6.6-26.2 HB2 LEU 45 - HA LEU 386 far 0 98 0 - 6.7-34.4 QE MET 83 - HA LEU 86 far 0 98 0 - 7.6-9.1 HG3 PRO 109 - HA ARG 103 far 0 57 0 - 7.8-11.0 QE MET 83 - HA LEU 386 far 0 98 0 - 8.4-22.6 HG3 ARG 123 - HA ARG 103 far 0 62 0 - 8.8-11.3 QB ARG 48 - HA LEU 86 far 0 87 0 - 9.0-11.6 HB2 ARG 108 - HA ARG 103 far 0 69 0 - 9.3-11.6 HG3 PRO 109 - HA LEU 86 far 0 90 0 - 9.3-14.5 HG2 ARG 70 - HA LEU 386 far 0 83 0 - 9.4-27.9 QD LYS 80 - HA LEU 86 far 0 76 0 - 9.8-12.5 Violated in 0 structures by 0.00 A. Peak 337 from c13no.peaks (1.81, 4.19, 58.51 ppm; 3.27 A): 2 out of 12 assignments used, quality = 1.00: * HG LEU 86 + HA LEU 86 OK 99 100 100 99 2.2-3.8 2.1/827=74, 2.1/825=47...(13) HG2 ARG 103 + HA ARG 103 OK 25 38 68 98 3.1-4.2 1.8/3544=58, 4.1=51...(15) HG LEU 87 - HA LEU 86 far 0 100 0 - 5.6-6.8 HG3 PRO 112 - HA LEU 86 far 0 90 0 - 6.3-10.7 HB3 ARG 124 - HA ARG 103 far 0 67 0 - 6.3-13.3 HG LEU 84 - HA LEU 386 far 0 95 0 - 6.4-23.1 QB ARG 48 - HA LEU 386 far 0 76 0 - 6.6-26.2 HB ILE 100 - HA ARG 103 far 0 65 0 - 7.5-8.4 HG LEU 84 - HA LEU 86 far 0 95 0 - 8.5-9.3 HG2 ARG 123 - HA ARG 103 far 0 57 0 - 8.6-12.9 QB ARG 48 - HA LEU 86 far 0 76 0 - 9.0-11.6 HG3 PRO 112 - HA LEU 386 far 0 90 0 - 9.4-18.3 Violated in 2 structures by 0.01 A. Peak 338 from c13no.peaks (0.67, 4.19, 58.51 ppm; 4.25 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 86 + HA LEU 86 OK 100 100 100 100 2.5-4.1 4.0=100 Violated in 0 structures by 0.00 A. Peak 339 from c13no.peaks (0.89, 4.19, 58.51 ppm; 3.88 A increased from 3.10 A): 3 out of 12 assignments used, quality = 1.00: * QD2 LEU 86 + HA LEU 86 OK 100 100 100 100 2.2-4.0 827=100, 2.1/825=68...(12) QQG VAL 104 + HA ARG 103 OK 32 54 60 98 4.3-5.1 726/3.6=52, 4.9=50...(14) QD1 LEU 122 + HA ARG 103 OK 29 49 68 89 3.1-5.4 4007/3552=32...(15) QD2 LEU 122 - HA ARG 103 poor 18 47 45 85 3.1-6.3 4008/3552=32, ~3994=20...(13) QG2 ILE 100 - HA ARG 103 far 0 64 0 - 5.5-6.5 QD2 LEU 118 - HA ARG 103 far 0 42 0 - 5.7-8.8 QG1 VAL 88 - HA LEU 86 far 0 89 0 - 6.2-7.6 QD1 ILE 100 - HA ARG 103 far 0 64 0 - 7.7-8.6 QG1 VAL 88 - HA LEU 386 far 0 89 0 - 8.1-15.1 QQG VAL 104 - HA LEU 86 far 0 87 0 - 9.6-12.7 QD2 LEU 86 - HA LEU 386 far 0 100 0 - 9.8-20.9 Violated in 0 structures by 0.00 A. Peak 340 from c13no.peaks (4.19, 1.76, 41.68 ppm; 4.19 A): 1 out of 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 PRO 98 - HB2 LEU 386 far 0 60 0 - 7.6-34.4 HA GLU 76 - HB2 LEU 386 far 0 100 0 - 8.6-31.2 HA GLU 67 - HB2 LEU 386 far 0 78 0 - 9.6-27.9 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 7 assignments used, quality = 1.00: * HG LEU 86 + HB2 LEU 86 OK 100 100 100 100 2.5-3.0 3.0=100 HG LEU 87 - HB2 LEU 86 far 0 100 0 - 4.8-6.7 HG LEU 84 - HB2 LEU 386 far 0 95 0 - 5.9-23.6 HG LEU 84 - HB2 LEU 86 far 0 95 0 - 7.1-9.3 HG3 PRO 112 - HB2 LEU 86 far 0 90 0 - 8.0-13.0 QB ARG 48 - HB2 LEU 386 far 0 76 0 - 8.4-26.9 QB ARG 48 - HB2 LEU 86 far 0 76 0 - 8.9-12.3 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 2 assignments used, quality = 1.00: * QD1 LEU 86 + HB2 LEU 86 OK 100 100 100 100 1.9-2.7 3.1=100 Violated in 0 structures by 0.00 A. Peak 344 from c13no.peaks (0.89, 1.76, 41.68 ppm; 3.69 A): 1 out of 7 assignments used, quality = 1.00: * QD2 LEU 86 + HB2 LEU 86 OK 100 100 100 100 1.9-3.2 3.1=100 QG1 VAL 88 - HB2 LEU 86 far 0 89 0 - 7.8-8.7 QG2 VAL 77 - HB2 LEU 86 far 0 100 0 - 8.7-10.7 QG1 VAL 77 - HB2 LEU 86 far 0 95 0 - 9.0-13.1 QG1 VAL 88 - HB2 LEU 386 far 0 89 0 - 9.0-16.5 QD2 LEU 86 - HB2 LEU 386 far 0 100 0 - 9.8-20.8 Violated in 0 structures by 0.00 A. Peak 345 from c13no.peaks (4.50, 4.50, 57.82 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 87 + HA LEU 87 OK 100 100 - 100 Peak 346 from c13no.peaks (2.33, 4.50, 57.82 ppm; 4.98 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LEU 87 + HA LEU 87 OK 100 100 100 100 2.2-2.7 3.0=100 HB VAL 88 - HA LEU 87 far 7 100 8 - 5.5-6.3 HB VAL 88 - HA LEU 387 far 0 100 0 - 7.6-19.2 Violated in 0 structures by 0.00 A. Peak 347 from c13no.peaks (1.81, 4.50, 57.82 ppm; 4.39 A increased from 3.51 A): 2 out of 10 assignments used, quality = 1.00: * HG LEU 87 + HA LEU 87 OK 100 100 100 100 2.6-4.3 3.7=100 HG LEU 86 + HA LEU 87 OK 36 100 38 96 3.7-6.6 3076/2.9=52, ~3052=45...(8) HG2 GLN 91 - HA LEU 87 far 5 60 8 - 4.7-7.1 QB ARG 48 - HA LEU 87 far 0 68 0 - 5.1-7.6 HG LEU 84 - HA LEU 387 far 0 97 0 - 5.8-23.4 HG3 PRO 112 - HA LEU 87 far 0 95 0 - 6.5-11.5 HG LEU 84 - HA LEU 87 far 0 97 0 - 7.9-9.7 QB ARG 48 - HA LEU 387 far 0 68 0 - 8.5-25.1 HG3 PRO 112 - HA LEU 387 far 0 95 0 - 8.6-18.8 HG LEU 87 - HA LEU 387 far 0 100 0 - 10.0-22.4 Violated in 0 structures by 0.00 A. Peak 348 from c13no.peaks (0.74, 4.50, 57.82 ppm; 4.29 A increased from 3.81 A): 1 out of 11 assignments used, quality = 1.00: * QD1 LEU 87 + HA LEU 87 OK 100 100 100 100 3.5-4.1 4.0=100 QD1 LEU 65 - HA LEU 87 far 5 93 5 - 4.5-7.6 QD2 LEU 89 - HA LEU 87 far 0 100 0 - 5.4-7.1 QD1 LEU 84 - HA LEU 387 far 0 100 0 - 5.5-18.9 QD1 LEU 84 - HA LEU 87 far 0 100 0 - 6.3-7.6 QD2 LEU 89 - HA LEU 387 far 0 100 0 - 7.3-19.1 QD2 LEU 45 - HA LEU 387 far 0 97 0 - 7.3-27.9 QD1 LEU 87 - HA LEU 387 far 0 100 0 - 7.7-18.7 QD1 LEU 65 - HA LEU 387 far 0 93 0 - 8.3-16.3 QD2 LEU 45 - HA LEU 87 far 0 97 0 - 8.5-11.1 Violated in 0 structures by 0.00 A. Peak 349 from c13no.peaks (1.00, 4.50, 57.82 ppm; 3.99 A): 1 out of 4 assignments used, quality = 0.99: * QD2 LEU 87 + HA LEU 87 OK 99 100 100 99 2.3-3.5 4.0=99 HG LEU 65 - HA LEU 87 far 0 76 0 - 5.9-10.1 QD2 LEU 87 - HA LEU 387 far 0 100 0 - 9.0-19.6 Violated in 0 structures by 0.00 A. Peak 350 from c13no.peaks (4.50, 2.33, 42.26 ppm; 4.48 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 87 + HB2 LEU 87 OK 100 100 100 100 2.2-2.7 3.0=100 HA ALA 95 - HB2 LEU 387 far 0 100 0 - 6.2-24.1 HA GLU 41 - HB2 LEU 87 far 0 60 0 - 7.7-9.5 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): 1 out of 11 assignments used, quality = 1.00: * HG LEU 87 + HB2 LEU 87 OK 100 100 100 100 2.3-3.0 3.0=100 HG LEU 86 - HB2 LEU 87 poor 20 100 20 - 3.2-7.0 HG2 GLN 91 - HB2 LEU 87 far 2 60 3 - 4.2-7.7 QB ARG 48 - HB2 LEU 87 far 0 68 0 - 4.8-7.8 HG LEU 84 - HB2 LEU 87 far 0 97 0 - 4.9-9.2 HG LEU 84 - HB2 LEU 387 far 0 97 0 - 6.5-23.7 HG3 PRO 112 - HB2 LEU 87 far 0 95 0 - 7.7-12.7 HG3 PRO 112 - HB2 LEU 387 far 0 95 0 - 8.2-19.4 QB ARG 48 - HB2 LEU 387 far 0 68 0 - 8.9-25.9 HB3 GLU 53 - HB2 LEU 387 far 0 87 0 - 9.6-26.3 HB3 GLU 41 - HB2 LEU 87 far 0 95 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 353 from c13no.peaks (0.74, 2.33, 42.26 ppm; 3.54 A): 1 out of 11 assignments used, quality = 1.00: * QD1 LEU 87 + HB2 LEU 87 OK 100 100 100 100 2.0-3.2 3.1=100 QD1 LEU 84 - HB2 LEU 87 far 5 100 5 - 3.9-6.5 QD1 LEU 65 - HB2 LEU 87 far 0 93 0 - 4.8-8.1 QD1 LEU 84 - HB2 LEU 387 far 0 100 0 - 6.5-19.5 QD2 LEU 89 - HB2 LEU 87 far 0 100 0 - 6.7-8.7 QD2 LEU 45 - HB2 LEU 87 far 0 97 0 - 7.5-11.0 QD2 LEU 89 - HB2 LEU 387 far 0 100 0 - 7.7-20.0 QD1 LEU 87 - HB2 LEU 387 far 0 100 0 - 8.8-19.0 QD2 LEU 45 - HB2 LEU 387 far 0 97 0 - 8.9-28.6 QD1 LEU 65 - HB2 LEU 387 far 0 93 0 - 9.7-16.8 Violated in 0 structures by 0.00 A. Peak 354 from c13no.peaks (1.00, 2.33, 42.26 ppm; 3.99 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 87 + HB2 LEU 87 OK 100 100 100 100 2.1-3.2 3.1=100 HG LEU 65 - HB2 LEU 87 far 0 76 0 - 5.7-10.2 Violated in 0 structures by 0.00 A. Peak 355 from c13no.peaks (3.72, 3.72, 67.96 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA VAL 88 + HA VAL 88 OK 100 100 - 100 Peak 356 from c13no.peaks (2.32, 3.72, 67.96 ppm; 4.15 A): 1 out of 3 assignments used, quality = 1.00: * HB VAL 88 + HA VAL 88 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LEU 87 - HA VAL 88 far 12 100 13 - 3.6-5.6 HB VAL 88 - HA VAL 388 far 0 100 0 - 8.3-15.5 Violated in 0 structures by 0.00 A. Peak 357 from c13no.peaks (1.11, 3.72, 67.96 ppm; 3.44 A): 1 out of 4 assignments used, quality = 1.00: * QG2 VAL 88 + HA VAL 88 OK 100 100 100 100 2.2-3.2 3.2=100 QG2 VAL 88 - HA VAL 388 far 0 100 0 - 6.9-13.7 QG1 VAL 119 - HA VAL 88 far 0 87 0 - 8.6-11.3 Violated in 0 structures by 0.00 A. Peak 358 from c13no.peaks (3.72, 2.32, 32.08 ppm; 4.02 A): 2 out of 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 3.9-4.0 3.0=100 HA VAL 88 - HB VAL 388 far 0 100 0 - 8.3-15.5 Violated in 0 structures by 0.00 A. Peak 359 from c13no.peaks (2.32, 2.32, 32.08 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB VAL 88 + HB VAL 88 OK 100 100 - 100 HB2 PRO 126 + HB2 PRO 126 OK 88 88 - 100 Peak 360 from c13no.peaks (1.11, 2.32, 32.08 ppm; 3.48 A): 1 out of 4 assignments used, quality = 1.00: * QG2 VAL 88 + HB VAL 88 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 VAL 88 - HB VAL 388 far 0 100 0 - 8.7-12.6 QG1 VAL 119 - HB VAL 88 far 0 87 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 361 from c13no.peaks (3.94, 3.94, 59.00 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA LEU 89 + HA LEU 89 OK 100 100 - 100 HA GLN 82 + HA GLN 82 OK 67 67 - 100 Peak 362 from c13no.peaks (2.27, 3.94, 59.00 ppm; 3.54 A): 1 out of 16 assignments used, quality = 1.00: * HB2 LEU 89 + HA LEU 89 OK 100 100 100 100 2.7-3.0 3.0=100 HG3 GLU 85 - HA GLN 82 poor 16 80 20 - 1.9-5.1 HG3 GLU 114 - HA LEU 89 far 0 100 0 - 4.3-8.7 HG3 GLU 85 - HA LEU 89 far 0 99 0 - 5.0-9.2 HG2 PRO 97 - HA LEU 389 far 0 87 0 - 5.6-23.8 HB2 GLN 64 - HA GLN 382 far 0 67 0 - 6.5-24.7 HG3 GLU 67 - HA GLN 382 far 0 75 0 - 6.7-26.3 HB2 LEU 89 - HA GLN 82 far 0 83 0 - 6.8-8.9 HG3 GLU 114 - HA GLN 82 far 0 82 0 - 7.7-14.3 HB2 LEU 89 - HA GLN 382 far 0 83 0 - 8.1-23.5 HG3 GLU 85 - HA LEU 389 far 0 99 0 - 8.3-19.9 HB2 PRO 38 - HA GLN 382 far 0 83 0 - 8.4-39.8 HG3 GLU 85 - HA GLN 382 far 0 80 0 - 8.8-22.2 HB2 LEU 89 - HA LEU 389 far 0 100 0 - 9.1-16.9 HB2 GLN 64 - HA LEU 89 far 0 89 0 - 9.5-12.5 HB VAL 119 - HA LEU 89 far 0 100 0 - 10.0-12.9 Violated in 0 structures by 0.00 A. Peak 363 from c13no.peaks (1.73, 3.94, 59.00 ppm; 3.85 A): 1 out of 19 assignments used, quality = 1.00: * HG LEU 89 + HA LEU 89 OK 100 100 100 100 2.7-3.8 2.1/856=89, 4.3=73...(9) HB2 LEU 62 - HA LEU 89 far 4 81 5 - 4.0-8.9 QD LYS 80 - HA LEU 389 far 0 97 0 - 5.2-19.6 QB LEU 84 - HA GLN 82 far 0 54 0 - 5.6-6.2 HG3 PRO 109 - HA LEU 89 far 0 89 0 - 5.7-8.7 HB2 ARG 78 - HA GLN 82 far 0 43 0 - 5.7-7.5 HG LEU 89 - HA GLN 82 far 0 83 0 - 6.2-10.9 QB LEU 84 - HA LEU 89 far 0 73 0 - 6.2-8.0 QD LYS 80 - HA GLN 82 far 0 77 0 - 6.3-8.6 HB2 LEU 62 - HA LEU 389 far 0 81 0 - 6.8-14.1 HB2 LEU 45 - HA GLN 382 far 0 54 0 - 7.1-36.8 QD LYS 80 - HA GLN 382 far 0 77 0 - 7.7-21.5 HG LEU 89 - HA LEU 389 far 0 100 0 - 7.8-18.6 HG LEU 89 - HA GLN 382 far 0 83 0 - 7.9-23.3 QB LEU 84 - HA LEU 389 far 0 73 0 - 8.5-16.7 HB2 LEU 45 - HA LEU 389 far 0 73 0 - 9.2-30.0 HG3 PRO 109 - HA GLN 82 far 0 67 0 - 9.6-18.0 QD LYS 80 - HA LEU 89 far 0 97 0 - 9.9-13.3 Violated in 2 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): 1 out of 12 assignments used, quality = 1.00: * QD1 LEU 89 + HA LEU 89 OK 100 100 100 100 3.1-4.1 3.9=95, 2.1/856=90...(8) QD2 LEU 93 - HA LEU 89 lone 3 87 25 12 3.7-7.1 3289/3192=12 QD1 LEU 89 - HA GLN 82 far 0 83 0 - 4.7-9.0 QD1 LEU 45 - HA GLN 382 far 0 82 0 - 5.3-31.9 HG LEU 73 - HA GLN 82 far 0 54 0 - 7.1-10.2 QD2 LEU 93 - HA LEU 389 far 0 87 0 - 7.2-16.8 QD1 LEU 89 - HA LEU 389 far 0 100 0 - 7.2-16.0 QD1 LEU 89 - HA GLN 382 far 0 83 0 - 7.4-21.3 QD2 LEU 93 - HA GLN 382 far 0 66 0 - 7.4-21.8 QD1 LEU 45 - HA LEU 389 far 0 100 0 - 8.4-26.2 HG LEU 73 - HA LEU 89 far 0 73 0 - 9.9-13.0 Violated in 2 structures by 0.02 A. Peak 365 from c13no.peaks (0.74, 3.94, 59.00 ppm; 3.28 A): 1 out of 17 assignments used, quality = 1.00: * QD2 LEU 89 + HA LEU 89 OK 100 100 100 100 1.4-3.0 856=100, 3184/3.0=56...(10) QD1 LEU 65 - HA LEU 89 far 14 90 15 - 3.3-5.7 QD1 LEU 84 - HA GLN 82 far 0 82 0 - 5.7-6.6 QD1 LEU 87 - HA LEU 89 far 0 100 0 - 5.8-8.0 QD2 LEU 89 - HA GLN 82 far 0 83 0 - 5.9-10.5 QD1 LEU 87 - HA GLN 82 far 0 82 0 - 6.0-9.2 QD2 LEU 89 - HA LEU 389 far 0 100 0 - 6.0-14.4 QD2 LEU 45 - HA LEU 389 far 0 99 0 - 6.0-24.8 QD2 LEU 45 - HA GLN 382 far 0 79 0 - 6.2-30.8 QD1 LEU 65 - HA LEU 389 far 0 90 0 - 7.3-12.8 QD1 LEU 84 - HA LEU 89 far 0 100 0 - 8.4-9.8 QD2 LEU 89 - HA GLN 382 far 0 83 0 - 8.5-19.9 QD1 LEU 65 - HA GLN 382 far 0 69 0 - 8.8-19.3 QD1 LEU 87 - HA GLN 382 far 0 82 0 - 9.3-22.8 QD1 LEU 84 - HA LEU 389 far 0 100 0 - 9.8-18.3 QD1 LEU 87 - HA LEU 389 far 0 100 0 - 9.9-17.7 Violated in 0 structures by 0.00 A. Peak 366 from c13no.peaks (3.94, 2.27, 42.58 ppm; 4.45 A): 1 out of 9 assignments used, quality = 1.00: * HA LEU 89 + HB2 LEU 89 OK 100 100 100 100 2.7-3.0 3.0=100 HA GLN 82 - HB2 LEU 89 far 0 89 0 - 6.8-8.9 HA ALA 115 - HB2 LEU 89 far 0 100 0 - 6.9-10.8 HA GLN 82 - HB2 LEU 389 far 0 89 0 - 8.1-23.5 HA GLN 59 - HB2 LEU 89 far 0 83 0 - 8.7-13.0 HA LEU 89 - HB2 LEU 389 far 0 100 0 - 9.1-16.9 HA LEU 65 - HB2 LEU 89 far 0 87 0 - 9.4-11.3 HA ALA 116 - HB2 LEU 89 far 0 97 0 - 9.5-12.0 HA LEU 65 - HB2 LEU 389 far 0 87 0 - 9.7-20.0 Violated in 0 structures by 0.00 A. Peak 367 from c13no.peaks (2.27, 2.27, 42.58 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 89 + HB2 LEU 89 OK 100 100 - 100 Peak 368 from c13no.peaks (1.73, 2.27, 42.58 ppm; 3.98 A): 1 out of 10 assignments used, quality = 1.00: * HG LEU 89 + HB2 LEU 89 OK 100 100 100 100 2.3-2.8 3.0=100 QD LYS 80 - HB2 LEU 389 far 0 97 0 - 4.9-20.1 QB LEU 84 - HB2 LEU 89 far 0 73 0 - 6.0-8.2 HG3 PRO 109 - HB2 LEU 89 far 0 89 0 - 6.2-10.5 HB2 LEU 62 - HB2 LEU 89 far 0 81 0 - 6.3-11.3 QB LEU 84 - HB2 LEU 389 far 0 73 0 - 6.7-18.6 HB2 LEU 45 - HB2 LEU 389 far 0 73 0 - 7.0-32.4 HG LEU 89 - HB2 LEU 389 far 0 100 0 - 8.0-19.9 HB2 LEU 62 - HB2 LEU 389 far 0 81 0 - 8.1-15.9 HB3 ARG 108 - HB2 LEU 89 far 0 78 0 - 9.8-15.4 Violated in 0 structures by 0.00 A. Peak 369 from c13no.peaks (0.81, 2.27, 42.58 ppm; 3.75 A): 1 out of 6 assignments used, quality = 1.00: * QD1 LEU 89 + HB2 LEU 89 OK 100 100 100 100 1.9-2.6 3.1=100 QD2 LEU 93 - HB2 LEU 89 far 0 87 0 - 5.3-8.4 QD1 LEU 89 - HB2 LEU 389 far 0 100 0 - 6.0-17.2 QD1 LEU 45 - HB2 LEU 389 far 0 100 0 - 6.5-28.3 QD2 LEU 93 - HB2 LEU 389 far 0 87 0 - 8.6-18.7 HG LEU 73 - HB2 LEU 89 far 0 73 0 - 8.7-12.1 Violated in 0 structures by 0.00 A. Peak 370 from c13no.peaks (0.74, 2.27, 42.58 ppm; 3.86 A): 1 out of 9 assignments used, quality = 1.00: * QD2 LEU 89 + HB2 LEU 89 OK 100 100 100 100 2.7-3.2 3.1=100 QD2 LEU 45 - HB2 LEU 389 far 5 99 5 - 4.1-26.9 QD2 LEU 89 - HB2 LEU 389 far 0 100 0 - 5.1-16.2 QD1 LEU 87 - HB2 LEU 89 far 0 100 0 - 5.1-8.0 QD1 LEU 65 - HB2 LEU 89 far 0 90 0 - 5.1-7.8 QD1 LEU 84 - HB2 LEU 89 far 0 100 0 - 7.7-9.6 QD1 LEU 65 - HB2 LEU 389 far 0 90 0 - 8.0-14.6 QD1 LEU 84 - HB2 LEU 389 far 0 100 0 - 8.7-20.1 QD1 LEU 87 - HB2 LEU 389 far 0 100 0 - 9.4-19.3 Violated in 0 structures by 0.00 A. Peak 371 from c13no.peaks (4.04, 4.04, 59.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 90 + HA GLU 90 OK 100 100 - 100 Peak 372 from c13no.peaks (2.47, 4.04, 59.81 ppm; 3.61 A): 1 out of 6 assignments used, quality = 1.00: * QB GLU 90 + HA GLU 90 OK 100 100 100 100 2.2-2.5 2.5=100 HG2 GLU 113 - HA GLU 390 far 0 99 0 - 4.3-20.7 QG GLN 82 - HA GLU 390 far 0 68 0 - 7.4-27.0 HG2 GLU 113 - HA GLU 90 far 0 99 0 - 7.5-13.0 HG3 GLN 59 - HA GLU 390 far 0 78 0 - 8.3-22.8 QB GLU 90 - HA GLU 390 far 0 100 0 - 9.6-22.2 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 10 assignments used, quality = 1.00: * QG GLU 90 + HA GLU 90 OK 100 100 100 100 2.0-2.5 3.4=100 QB GLU 85 - HA GLU 390 far 0 89 0 - 4.2-21.5 QB GLU 85 - HA GLU 90 far 0 89 0 - 6.3-8.8 QB GLU 114 - HA GLU 90 far 0 68 0 - 6.4-10.2 QB GLU 114 - HA GLU 390 far 0 68 0 - 8.1-22.9 QB GLU 67 - HA GLU 390 far 0 87 0 - 8.5-20.4 QB GLN 59 - HA GLU 390 far 0 57 0 - 8.5-20.2 QG GLU 53 - HA GLU 390 far 0 95 0 - 9.5-19.7 HB3 GLN 64 - HA GLU 390 far 0 100 0 - 9.8-21.5 HB2 LEU 118 - HA GLU 90 far 0 85 0 - 9.8-15.2 Violated in 0 structures by 0.00 A. Peak 374 from c13no.peaks (4.04, 2.47, 30.18 ppm; 4.24 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 90 + QB GLU 90 OK 100 100 100 100 2.2-2.5 2.5=100 HA LEU 96 - QB GLU 390 far 0 60 0 - 9.6-20.8 HA GLU 90 - QB GLU 390 far 0 100 0 - 9.6-22.2 Violated in 0 structures by 0.00 A. Peak 375 from c13no.peaks (2.47, 2.47, 30.18 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLU 90 + QB GLU 90 OK 100 100 - 100 Peak 376 from c13no.peaks (2.14, 2.47, 30.18 ppm; 4.10 A): 1 out of 14 assignments used, quality = 1.00: * QG GLU 90 + QB GLU 90 OK 100 100 100 100 2.0-2.1 2.1=100 QB GLU 85 - QB GLU 390 poor 20 89 23 - 3.4-19.3 QB GLU 85 - QB GLU 90 far 0 89 0 - 6.0-7.9 QB GLU 114 - QB GLU 390 far 0 68 0 - 6.5-21.4 QB GLU 67 - QB GLU 390 far 0 87 0 - 6.5-18.8 QB GLU 114 - QB GLU 90 far 0 68 0 - 7.7-10.8 HG3 MET 83 - QB GLU 390 far 0 97 0 - 7.8-25.1 QG GLU 53 - QB GLU 390 far 0 95 0 - 8.0-19.4 HB3 GLN 64 - QB GLU 390 far 0 100 0 - 8.4-20.2 HB2 LEU 68 - QB GLU 90 far 0 76 0 - 8.5-11.3 QG GLU 90 - QB GLU 390 far 0 100 0 - 8.6-21.7 QB GLN 59 - QB GLU 390 far 0 57 0 - 8.8-18.2 HG3 MET 83 - QB GLU 90 far 0 97 0 - 9.5-12.2 HB2 LEU 68 - QB GLU 390 far 0 76 0 - 9.8-22.2 Violated in 0 structures by 0.00 A. Peak 377 from c13no.peaks (3.97, 3.97, 57.62 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLN 91 + HA GLN 91 OK 100 100 - 100 Peak 378 from c13no.peaks (1.69, 3.97, 57.62 ppm; 3.90 A): 1 out of 6 assignments used, quality = 1.00: * QB GLN 91 + HA GLN 91 OK 100 100 100 100 2.1-2.5 2.5=100 HB3 LEU 87 - HA GLN 91 far 0 100 0 - 4.8-6.4 QB GLN 91 - HA GLN 391 far 0 100 0 - 8.1-20.1 HB3 LEU 87 - HA GLN 391 far 0 100 0 - 8.6-23.9 HB3 MET 83 - HA GLN 391 far 0 81 0 - 9.7-26.7 HB3 ARG 108 - HA GLN 91 far 0 71 0 - 9.9-16.9 Violated in 0 structures by 0.00 A. Peak 379 from c13no.peaks (1.84, 3.97, 57.62 ppm; 4.03 A): 1 out of 8 assignments used, quality = 1.00: * HG2 GLN 91 + HA GLN 91 OK 100 100 100 100 2.5-4.1 3.6=100 QB ARG 66 - HA GLN 391 poor 15 76 20 - 2.6-19.0 HG3 PRO 112 - HA GLN 391 far 5 90 5 - 3.6-19.3 HG3 PRO 112 - HA GLN 91 far 0 90 0 - 5.3-11.9 HG LEU 84 - HA GLN 391 far 0 85 0 - 5.8-25.1 HG LEU 87 - HA GLN 91 far 0 60 0 - 6.7-8.9 HG LEU 87 - HA GLN 391 far 0 60 0 - 7.2-23.2 QB ARG 66 - HA GLN 91 far 0 76 0 - 8.4-11.2 Violated in 2 structures by 0.00 A. Peak 380 from c13no.peaks (3.97, 1.69, 29.86 ppm; 4.91 A): 2 out of 15 assignments used, quality = 1.00: * HA GLN 91 + QB GLN 91 OK 100 100 100 100 2.1-2.5 2.5=100 HA PHE 92 + QB GLN 91 OK 76 76 100 100 3.7-4.6 4.8=100 HB3 SER 111 - QB GLN 391 far 2 73 3 - 5.2-20.4 HA PRO 112 - QB GLN 391 far 0 97 0 - 6.1-15.9 HA GLN 59 - QB GLN 391 far 0 93 0 - 6.3-15.2 HA PRO 112 - QB GLN 91 far 0 97 0 - 6.3-8.0 HB3 SER 111 - QB GLN 91 far 0 73 0 - 7.0-11.2 HA ARG 46 - QB GLN 91 far 0 97 0 - 7.6-9.4 HA GLN 91 - QB GLN 391 far 0 100 0 - 8.1-20.1 HA GLN 59 - QB GLN 91 far 0 93 0 - 8.4-10.9 HA GLN 82 - QB GLN 391 far 0 89 0 - 8.8-23.7 HA GLN 105 - QB GLN 91 far 0 100 0 - 8.9-13.1 HA PHE 92 - QB GLN 391 far 0 76 0 - 9.1-16.0 HA ARG 46 - QB GLN 391 far 0 97 0 - 9.2-25.2 HB3 SER 79 - QB GLN 391 far 0 65 0 - 9.6-25.4 Violated in 0 structures by 0.00 A. Peak 381 from c13no.peaks (1.69, 1.69, 29.86 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLN 91 + QB GLN 91 OK 100 100 - 100 Peak 382 from c13no.peaks (1.84, 1.69, 29.86 ppm; 3.75 A): 1 out of 10 assignments used, quality = 1.00: * HG2 GLN 91 + QB GLN 91 OK 100 100 100 100 2.1-2.5 2.5=100 HG3 PRO 112 - QB GLN 91 far 14 90 15 - 4.0-9.6 QB ARG 66 - QB GLN 391 far 11 76 15 - 2.5-15.0 HG3 PRO 112 - QB GLN 391 far 11 90 13 - 3.9-15.4 HG LEU 87 - QB GLN 91 far 11 60 18 - 3.9-6.0 QB ARG 66 - QB GLN 91 far 0 76 0 - 5.5-8.0 HG LEU 84 - QB GLN 391 far 0 85 0 - 5.6-20.3 HG LEU 84 - QB GLN 91 far 0 85 0 - 7.8-10.3 HG LEU 87 - QB GLN 391 far 0 60 0 - 7.8-19.8 HG2 GLN 91 - QB GLN 391 far 0 100 0 - 9.5-20.0 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 7 assignments used, quality = 1.00: * HB2 PHE 92 + HA PHE 92 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 ARG 66 - HA PHE 392 far 0 95 0 - 6.8-19.9 HD2 ARG 66 - HA PHE 92 far 0 95 0 - 7.2-13.5 HB2 PHE 92 - HA PHE 392 far 0 100 0 - 7.5-13.9 HB2 CYS 49 - HA PHE 392 far 0 81 0 - 8.0-23.2 HE2 LYS 80 - HA PHE 392 far 0 81 0 - 9.4-25.9 HA CYS 69 - HA PHE 92 far 0 93 0 - 9.7-12.6 Violated in 0 structures by 0.00 A. Peak 385 from c13no.peaks (3.99, 3.10, 39.89 ppm; 4.16 A): 2 out of 8 assignments used, quality = 1.00: * HA PHE 92 + HB2 PHE 92 OK 100 100 100 100 2.4-3.0 3.0=100 HA PRO 112 + HB2 PHE 92 OK 83 95 93 95 2.4-4.4 3744/3185=37, 108/2.5=36...(11) HB3 SER 111 - HB2 PHE 92 far 0 100 0 - 5.2-9.5 HA GLN 91 - HB2 PHE 92 far 0 76 0 - 5.5-5.9 HA GLN 91 - HB2 PHE 392 far 0 76 0 - 7.0-18.6 HA PHE 92 - HB2 PHE 392 far 0 100 0 - 7.5-13.9 HA PRO 112 - HB2 PHE 392 far 0 95 0 - 8.1-14.4 HA GLN 105 - HB2 PHE 92 far 0 85 0 - 9.3-12.1 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): 1 out of 13 assignments used, quality = 1.00: * HB2 LEU 93 + HA LEU 93 OK 100 100 100 100 2.4-3.0 2.9=100 HB3 GLN 101 - HA LEU 93 far 8 83 10 - 3.1-7.1 HB3 GLU 81 - HA LEU 393 far 2 98 3 - 4.2-26.8 HB3 PRO 112 - HA LEU 93 far 2 78 3 - 4.2-8.6 HB3 GLU 113 - HA LEU 393 far 0 96 0 - 4.4-22.2 HG LEU 118 - HA LEU 93 far 0 100 0 - 5.2-8.4 HB3 PRO 112 - HA LEU 393 far 0 78 0 - 5.4-17.0 HB3 ARG 103 - HA LEU 93 far 0 93 0 - 8.0-12.3 HG LEU 122 - HA LEU 93 far 0 100 0 - 8.9-12.9 HB2 LEU 65 - HA LEU 93 far 0 90 0 - 8.9-11.5 HB2 LEU 65 - HA LEU 393 far 0 90 0 - 8.9-18.4 HG LEU 118 - HA LEU 393 far 0 100 0 - 9.6-21.9 HB3 GLU 113 - HA LEU 93 far 0 96 0 - 10.0-12.4 Violated in 0 structures by 0.00 A. Peak 389 from c13no.peaks (2.00, 3.75, 57.75 ppm; 3.82 A): 1 out of 11 assignments used, quality = 1.00: * HG LEU 93 + HA LEU 93 OK 100 100 100 100 2.6-3.7 874=92, 2.1/881=82...(14) HB2 GLU 81 - HA LEU 393 far 2 89 3 - 3.7-27.0 HB2 GLU 113 - HA LEU 393 far 2 83 3 - 4.1-22.4 HB2 PRO 109 - HA LEU 93 far 0 99 0 - 5.4-8.1 HB3 GLU 60 - HA LEU 393 far 0 99 0 - 6.3-19.6 HB2 ARG 103 - HA LEU 93 far 0 100 0 - 8.1-11.1 QB GLN 82 - HA LEU 393 far 0 100 0 - 8.6-26.7 QG PRO 75 - HA LEU 393 far 0 97 0 - 8.9-25.8 HB2 GLU 113 - HA LEU 93 far 0 83 0 - 9.0-11.9 HB3 PRO 98 - HA LEU 93 far 0 99 0 - 9.1-12.3 HB2 PRO 109 - HA LEU 393 far 0 99 0 - 9.8-23.2 Violated in 0 structures by 0.00 A. Peak 390 from c13no.peaks (0.93, 3.75, 57.75 ppm; 3.97 A): 2 out of 8 assignments used, quality = 1.00: * QD1 LEU 93 + HA LEU 93 OK 100 100 100 100 2.4-3.8 3.8=100 HB3 LEU 96 + HA LEU 93 OK 33 92 38 95 2.2-7.0 3.1/3261=62, 3.1/3260=36...(12) QD1 LEU 118 - HA LEU 93 far 12 100 13 - 3.4-6.4 QD2 LEU 118 - HA LEU 93 far 0 83 0 - 5.1-8.1 QG1 VAL 88 - HA LEU 393 far 0 63 0 - 5.5-15.3 QG1 VAL 88 - HA LEU 93 far 0 63 0 - 5.9-8.8 QD2 LEU 118 - HA LEU 393 far 0 83 0 - 8.7-20.1 QD1 LEU 118 - HA LEU 393 far 0 100 0 - 9.3-18.3 Violated in 2 structures by 0.00 A. Peak 391 from c13no.peaks (0.80, 3.75, 57.75 ppm; 3.27 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 93 + HA LEU 93 OK 100 100 100 100 1.6-2.2 881=100, 2.1/389=51...(19) QD1 LEU 89 - HA LEU 93 far 0 87 0 - 5.7-9.5 QD1 LEU 89 - HA LEU 393 far 0 87 0 - 6.9-18.3 QD2 LEU 93 - HA LEU 393 far 0 100 0 - 8.8-16.8 Violated in 1 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 2.4-3.0 2.9=100 HA2 GLY 94 + HB2 LEU 93 OK 43 100 45 95 3.8-5.5 2.9/1176=57, ~1178=40...(10) HA LEU 62 - HB2 LEU 93 far 0 60 0 - 5.7-11.7 HA LEU 62 - HB2 LEU 393 far 0 60 0 - 7.4-16.9 HA2 GLY 94 - HB2 LEU 393 far 0 100 0 - 8.1-22.2 HA LEU 84 - HB2 LEU 393 far 0 97 0 - 8.5-23.6 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 11 assignments used, quality = 1.00: * HG LEU 93 + HB2 LEU 93 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 GLU 113 - HB2 LEU 393 far 4 83 5 - 2.6-23.3 HB2 GLU 81 - HB2 LEU 393 far 2 89 3 - 1.8-28.4 HB2 PRO 109 - HB2 LEU 93 far 0 99 0 - 4.1-8.5 QG PRO 75 - HB2 LEU 393 far 0 97 0 - 7.3-25.5 QB GLN 82 - HB2 LEU 393 far 0 100 0 - 7.4-26.8 HB2 GLU 113 - HB2 LEU 93 far 0 83 0 - 8.2-13.1 HB2 ARG 103 - HB2 LEU 93 far 0 100 0 - 8.5-12.7 HB2 PRO 109 - HB2 LEU 393 far 0 99 0 - 8.8-24.7 HB3 GLU 60 - HB2 LEU 393 far 0 99 0 - 8.8-20.8 HB3 PRO 98 - HB2 LEU 93 far 0 99 0 - 9.4-14.0 Violated in 0 structures by 0.00 A. Peak 395 from c13no.peaks (0.93, 1.93, 41.68 ppm; 3.57 A): 1 out of 8 assignments used, quality = 1.00: * QD1 LEU 93 + HB2 LEU 93 OK 100 100 100 100 1.9-2.7 3.1=100 QD1 LEU 118 - HB2 LEU 93 far 2 100 3 - 3.3-7.7 QD2 LEU 118 - HB2 LEU 93 far 2 83 3 - 4.1-9.2 QG1 VAL 88 - HB2 LEU 93 far 0 63 0 - 4.5-8.8 HB3 LEU 96 - HB2 LEU 93 far 0 92 0 - 4.6-9.6 QG1 VAL 88 - HB2 LEU 393 far 0 63 0 - 5.4-15.5 QD2 LEU 118 - HB2 LEU 393 far 0 83 0 - 8.3-21.5 QD1 LEU 118 - HB2 LEU 393 far 0 100 0 - 8.7-19.9 Violated in 0 structures by 0.00 A. Peak 396 from c13no.peaks (0.80, 1.93, 41.68 ppm; 3.72 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 93 + HB2 LEU 93 OK 100 100 100 100 2.3-3.2 3.1=100 QD1 LEU 89 - HB2 LEU 93 far 9 87 10 - 3.8-8.8 QD1 LEU 89 - HB2 LEU 393 far 0 87 0 - 5.9-19.6 QD2 LEU 93 - HB2 LEU 393 far 0 100 0 - 8.5-18.7 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 7 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 - 3.6-10.3 QG ARG 66 - HA ALA 395 far 2 81 3 - 3.5-18.8 QG ARG 48 - HA ALA 95 far 0 99 0 - 5.6-9.6 HG2 LYS 80 - HA ALA 395 far 0 97 0 - 8.1-28.3 QG ARG 66 - HA ALA 95 far 0 81 0 - 9.1-13.7 Violated in 0 structures by 0.00 A. Peak 400 from c13no.peaks (4.50, 1.61, 20.52 ppm; 2.91 A): 1 out of 4 assignments used, quality = 1.00: * HA ALA 95 + QB ALA 95 OK 100 100 100 100 2.1-2.1 2.1=100 HA ALA 95 - QB ALA 395 far 0 100 0 - 3.6-10.3 HA LEU 87 - QB ALA 95 far 0 100 0 - 8.0-10.4 HA LEU 87 - QB ALA 395 far 0 100 0 - 8.5-17.5 Violated in 0 structures by 0.00 A. Peak 401 from c13no.peaks (1.61, 1.61, 20.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 95 + QB ALA 95 OK 100 100 - 100 Peak 402 from c13no.peaks (4.16, 4.16, 66.36 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 98 + HA PRO 98 OK 100 100 - 100 Peak 403 from c13no.peaks (2.40, 4.16, 66.36 ppm; 3.21 A): 1 out of 8 assignments used, quality = 1.00: * HB2 PRO 98 + HA PRO 98 OK 100 100 100 100 2.3-2.7 2.3=100 HG2 GLN 101 - HA PRO 98 far 2 71 3 - 3.7-5.8 HG2 GLU 85 - HA PRO 398 far 0 98 0 - 4.8-33.3 QG GLN 105 - HA PRO 98 far 0 100 0 - 5.6-7.1 HG2 GLU 114 - HA PRO 398 far 0 98 0 - 6.5-31.3 HG2 GLU 81 - HA PRO 398 far 0 87 0 - 7.2-37.0 HB2 PRO 58 - HA PRO 398 far 0 99 0 - 8.2-22.3 HB2 PRO 58 - HA PRO 98 far 0 99 0 - 9.3-13.4 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 15 assignments used, quality = 1.00: * HB3 PRO 98 + HA PRO 98 OK 100 100 100 100 2.3-2.7 2.3=100 HB2 GLU 113 - HA PRO 398 far 2 63 3 - 3.5-28.7 QB ARG 123 - HA PRO 398 far 0 92 0 - 4.3-21.1 HB2 ARG 103 - HA PRO 98 far 0 99 0 - 6.1-9.1 HB VAL 104 - HA PRO 98 far 0 76 0 - 6.8-10.2 QB GLN 82 - HA PRO 398 far 0 97 0 - 6.8-33.4 HG LEU 93 - HA PRO 98 far 0 99 0 - 6.9-11.7 HB2 GLU 53 - HA PRO 98 far 0 92 0 - 7.0-17.0 HB2 GLU 81 - HA PRO 398 far 0 71 0 - 7.1-34.9 QB GLU 54 - HA PRO 398 far 0 60 0 - 7.4-17.9 QB GLU 54 - HA PRO 98 far 0 60 0 - 7.8-13.2 HB3 PRO 126 - HA PRO 98 far 0 99 0 - 8.0-22.1 HB2 PRO 109 - HA PRO 398 far 0 100 0 - 8.0-28.5 HB VAL 104 - HA PRO 398 far 0 76 0 - 8.9-25.2 QB ARG 123 - HA PRO 98 far 0 92 0 - 9.8-13.0 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 3.6-4.1 3.6=100 HA ALA 116 - HA PRO 398 far 0 65 0 - 6.8-22.8 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 6 assignments used, quality = 1.00: * HA PRO 98 + HB2 PRO 98 OK 100 100 100 100 2.3-2.7 2.3=100 HA GLU 99 - HB2 PRO 98 far 0 97 0 - 3.9-5.6 HA LEU 86 - HB2 PRO 398 far 0 60 0 - 4.7-34.6 HA ALA 102 - HB2 PRO 98 far 0 60 0 - 4.8-7.7 HD2 PRO 112 - HB2 PRO 398 far 0 63 0 - 7.1-30.4 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 16 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 5 92 5 - 2.4-21.8 HB2 GLU 113 - HB2 PRO 398 far 0 63 0 - 4.4-30.8 QB GLU 54 - HB2 PRO 398 far 0 60 0 - 6.4-18.8 QB GLN 82 - HB2 PRO 398 far 0 97 0 - 6.6-35.2 HB2 PRO 109 - HB2 PRO 398 far 0 100 0 - 6.7-30.3 HB2 ARG 103 - HB2 PRO 98 far 0 99 0 - 7.1-11.1 HB2 GLU 53 - HB2 PRO 98 far 0 92 0 - 7.3-17.6 HB3 PRO 126 - HB2 PRO 98 far 0 99 0 - 7.4-23.6 HB VAL 104 - HB2 PRO 398 far 0 76 0 - 7.6-26.8 QB GLU 54 - HB2 PRO 98 far 0 60 0 - 7.9-13.9 HB2 GLU 81 - HB2 PRO 398 far 0 71 0 - 8.7-37.2 HG LEU 93 - HB2 PRO 98 far 0 99 0 - 8.7-14.3 HB VAL 104 - HB2 PRO 98 far 0 76 0 - 8.8-12.5 HB3 PRO 126 - HB2 PRO 398 far 0 99 0 - 9.3-35.3 HB2 ARG 103 - HB2 PRO 398 far 0 99 0 - 9.5-26.7 Violated in 0 structures by 0.00 A. Peak 409 from c13no.peaks (3.90, 2.40, 32.61 ppm; 4.08 A increased from 3.84 A): 1 out of 2 assignments used, quality = 1.00: * HD2 PRO 98 + HB2 PRO 98 OK 100 100 100 100 3.0-4.0 3.0=100 HA ALA 116 - HB2 PRO 398 far 0 65 0 - 7.5-24.6 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 12 assignments used, quality = 1.00: * HA PRO 98 + HB3 PRO 98 OK 100 100 100 100 2.3-2.7 2.3=100 HA GLU 99 - HB3 PRO 98 poor 19 97 20 - 3.8-5.7 HA ALA 102 - HB3 PRO 98 far 0 60 0 - 5.1-7.9 HA ALA 102 - HB VAL 104 far 0 37 0 - 5.3-7.6 HA ARG 103 - HB VAL 104 far 0 53 0 - 5.5-6.6 HA LEU 86 - HB3 PRO 398 far 0 60 0 - 6.2-35.2 HA PRO 98 - HB VAL 104 far 0 74 0 - 6.8-10.2 HA ARG 103 - HB3 PRO 98 far 0 81 0 - 7.1-10.8 HD2 PRO 112 - HB VAL 104 far 0 39 0 - 7.4-13.3 HD2 PRO 112 - HB3 PRO 398 far 0 63 0 - 7.4-30.1 HA GLU 99 - HB VAL 104 far 0 69 0 - 7.6-10.6 HA PRO 98 - HB VAL 404 far 0 74 0 - 8.9-25.2 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 15 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 - HB VAL 104 far 0 45 0 - 3.8-7.8 QG GLN 105 - HB VAL 104 far 0 74 0 - 4.7-7.0 HG2 GLU 85 - HB3 PRO 398 far 0 98 0 - 5.1-35.2 HB2 PRO 58 - HB VAL 104 far 0 72 0 - 5.2-8.7 HG2 GLU 114 - HB3 PRO 398 far 0 98 0 - 5.3-33.1 HG2 GLN 101 - HB3 PRO 98 far 0 71 0 - 5.4-8.4 HG2 GLU 114 - HB VAL 104 far 0 70 0 - 7.2-11.2 QG GLN 105 - HB3 PRO 98 far 0 100 0 - 7.3-8.8 HG2 GLU 81 - HB VAL 404 far 0 58 0 - 7.3-30.5 HB2 PRO 98 - HB VAL 404 far 0 74 0 - 7.6-26.8 HB2 PRO 98 - HB VAL 104 far 0 74 0 - 8.8-12.5 HG2 GLU 81 - HB3 PRO 398 far 0 87 0 - 9.0-38.8 HG2 GLU 60 - HB VAL 404 far 0 72 0 - 9.3-21.5 HB2 PRO 58 - HB3 PRO 398 far 0 99 0 - 9.4-23.7 Violated in 0 structures by 0.00 A. Peak 412 from c13no.peaks (1.99, 1.99, 32.61 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 PRO 98 + HB3 PRO 98 OK 100 100 - 100 HB VAL 104 + HB VAL 104 OK 49 49 - 100 Peak 413 from c13no.peaks (3.90, 1.99, 32.61 ppm; 4.05 A increased from 3.81 A): 1 out of 5 assignments used, quality = 1.00: * HD2 PRO 98 + HB3 PRO 98 OK 100 100 100 100 3.0-3.9 3.0=100 HA ALA 116 - HB VAL 104 far 6 41 15 - 3.9-6.5 HD2 PRO 98 - HB VAL 404 far 0 74 0 - 6.4-24.1 HA ALA 116 - HB3 PRO 398 far 0 65 0 - 8.9-24.4 HD2 PRO 98 - HB VAL 104 far 0 74 0 - 9.7-12.6 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 17 assignments used, quality = 1.00: * QB GLU 99 + HA GLU 99 OK 100 100 100 100 2.2-2.3 2.5=100 HB2 GLU 125 - HA GLU 99 far 7 95 8 - 2.1-15.5 QG PRO 126 - HA GLU 99 far 0 78 0 - 4.4-15.7 HG LEU 68 - HA PHE 50 far 0 84 0 - 5.1-7.5 HB3 PRO 97 - HA GLU 99 far 0 97 0 - 5.3-6.9 HB2 GLN 101 - HA GLU 99 far 0 97 0 - 5.6-7.4 HB2 GLU 113 - HA GLU 399 far 0 60 0 - 5.8-29.1 HG3 GLN 101 - HA GLU 99 far 0 99 0 - 6.2-7.5 QB GLU 54 - HA PHE 350 far 0 47 0 - 6.2-18.1 QB GLU 54 - HA GLU 399 far 0 63 0 - 6.5-18.8 QB GLU 54 - HA GLU 99 far 0 63 0 - 6.6-12.3 HB2 GLU 113 - HA PHE 350 far 0 45 0 - 8.7-20.5 HB3 PRO 97 - HA PHE 50 far 0 79 0 - 8.8-15.7 HB3 PRO 58 - HA GLU 99 far 0 60 0 - 9.0-13.9 HG3 GLN 101 - HA PHE 50 far 0 83 0 - 9.0-15.2 HB3 PRO 58 - HA PHE 350 far 0 45 0 - 9.2-14.5 HB2 GLN 101 - HA PHE 50 far 0 79 0 - 9.3-17.7 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 8 assignments used, quality = 1.00: * QG GLU 99 + HA GLU 99 OK 100 100 100 100 2.5-3.3 3.4=100 HB VAL 88 - HA PHE 350 far 4 74 5 - 1.7-20.9 HB2 PRO 126 - HA GLU 99 far 0 68 0 - 5.8-19.3 HG3 GLU 60 - HA PHE 350 far 0 72 0 - 6.4-16.8 HB VAL 88 - HA PHE 50 far 0 74 0 - 6.7-12.7 HB2 LEU 87 - HA PHE 350 far 0 79 0 - 6.8-26.5 HG3 GLU 60 - HA PHE 50 far 0 72 0 - 6.9-11.0 HB2 LEU 87 - HA PHE 50 far 0 79 0 - 9.2-12.9 Violated in 7 structures by 0.02 A. Peak 417 from c13no.peaks (4.15, 2.04, 28.97 ppm; 2.93 A): 1 out of 11 assignments used, quality = 1.00: * HA GLU 99 + QB GLU 99 OK 100 100 100 100 2.2-2.3 2.5=100 HA PRO 98 - HB2 GLU 413 far 1 54 3 - 3.5-28.7 HD2 PRO 112 - HB2 GLU 113 far 0 45 0 - 3.9-5.4 HA PRO 98 - QB GLU 99 far 0 97 0 - 5.1-5.6 HD2 PRO 112 - QB GLU 399 far 0 87 0 - 5.4-25.6 HA GLU 99 - HB2 GLU 413 far 0 59 0 - 5.8-29.1 HA ALA 102 - HB2 GLU 413 far 0 43 0 - 6.0-29.3 HD2 PRO 112 - HB2 GLU 413 far 0 45 0 - 6.0-16.8 HA ALA 102 - QB GLU 99 far 0 85 0 - 7.1-7.9 HA PHE 50 - HB2 GLU 413 far 0 54 0 - 8.7-20.5 HA PRO 98 - QB GLU 399 far 0 97 0 - 9.9-20.8 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 10 assignments used, quality = 1.00: * QG GLU 99 + QB GLU 99 OK 100 100 100 100 2.0-2.1 2.1=100 QG GLU 99 - HB2 GLU 413 far 0 59 0 - 3.3-24.5 HB2 PRO 126 - QB GLU 99 far 0 68 0 - 4.3-17.2 HB VAL 88 - HB2 GLU 113 far 0 49 0 - 5.5-11.0 HB2 LEU 87 - HB2 GLU 413 far 0 53 0 - 6.7-23.2 HB VAL 88 - HB2 GLU 413 far 0 49 0 - 7.8-18.5 QG GLU 99 - QB GLU 399 far 0 100 0 - 9.5-17.7 HB2 LEU 87 - HB2 GLU 113 far 0 53 0 - 9.6-16.1 HG3 GLU 60 - HB2 GLU 413 far 0 48 0 - 9.8-20.5 HG3 GLU 60 - QB GLU 399 far 0 90 0 - 10.0-21.1 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 8 assignments used, quality = 1.00: * HB ILE 100 + HA ILE 100 OK 100 100 100 100 3.0-3.0 3.0=100 HG2 ARG 103 + HA ILE 100 OK 84 87 100 97 1.8-4.0 3548=69, 1.8/3549=57...(12) HG2 ARG 123 - HA ILE 100 far 7 99 8 - 3.9-8.5 HB3 ARG 124 - HA ILE 100 far 0 90 0 - 5.7-11.2 HG3 PRO 112 - HA ILE 400 far 0 99 0 - 6.8-23.3 HB3 GLU 53 - HA ILE 100 far 0 73 0 - 9.1-15.0 HG2 ARG 123 - HA ILE 400 far 0 99 0 - 9.4-18.7 HB3 GLU 53 - HA ILE 400 far 0 73 0 - 9.7-20.5 Violated in 0 structures by 0.00 A. Peak 422 from c13no.peaks (0.90, 4.01, 63.38 ppm; 3.09 A): 2 out of 8 assignments used, quality = 1.00: * QG2 ILE 100 + HA ILE 100 OK 100 100 100 100 2.2-2.6 3.2=90, 3.2/424=37...(24) QD1 ILE 100 + HA ILE 100 OK 35 83 43 98 2.9-3.9 2.1/424=48, 3.0/1617=46...(17) QQG VAL 104 - HA ILE 100 poor 12 63 33 59 2.9-4.7 3.2/737=25, 1211/3497=13...(9) HB3 LEU 96 - HA ILE 100 far 0 83 0 - 4.3-5.5 QD2 LEU 118 - HA ILE 100 far 0 92 0 - 7.3-9.9 QG1 VAL 88 - HA ILE 400 far 0 99 0 - 7.9-18.6 QD2 LEU 118 - HA ILE 400 far 0 92 0 - 9.2-21.3 QD1 ILE 100 - HA ILE 400 far 0 83 0 - 9.4-13.7 Violated in 0 structures by 0.00 A. Peak 423 from c13no.peaks (1.58, 4.01, 63.38 ppm; 3.98 A): 2 out of 2 assignments used, quality = 1.00: * HG12 ILE 100 + HA ILE 100 OK 100 100 100 100 2.4-3.6 3.9=100 HB3 LEU 122 + HA ILE 100 OK 30 99 45 67 2.8-5.6 3.1/4005=54...(6) Violated in 0 structures by 0.00 A. Peak 424 from c13no.peaks (1.17, 4.01, 63.38 ppm; 3.72 A): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 100 + HA ILE 100 OK 100 100 100 100 2.1-3.0 3.9=87, 2.1/2732=63...(18) Violated in 0 structures by 0.00 A. Peak 425 from c13no.peaks (0.88, 4.01, 63.38 ppm; 3.09 A): 4 out of 7 assignments used, quality = 0.96: QG2 ILE 100 + HA ILE 100 OK 83 83 100 100 2.2-2.6 3.2=90, 3.2/424=37...(24) QD1 LEU 122 + HA ILE 100 OK 45 97 68 69 1.5-4.3 4005=41, 3555/3548=10...(11) * QD1 ILE 100 + HA ILE 100 OK 42 100 43 99 2.9-3.9 2732=48, 2.1/424=48...(17) QD2 LEU 122 + HA ILE 100 OK 28 96 48 63 1.9-5.5 2.1/4005=39...(11) QQG VAL 104 - HA ILE 100 poor 20 99 33 62 2.9-4.7 3.2/737=25, 1211/3497=14...(9) QG1 VAL 88 - HA ILE 400 far 0 65 0 - 7.9-18.6 QD1 ILE 100 - HA ILE 400 far 0 100 0 - 9.4-13.7 Violated in 0 structures by 0.00 A. Peak 426 from c13no.peaks (4.01, 1.81, 38.78 ppm; 3.93 A): 1 out of 3 assignments used, quality = 1.00: * HA ILE 100 + HB ILE 100 OK 100 100 100 100 3.0-3.0 3.0=100 HA PHE 92 - HB ILE 100 far 0 87 0 - 7.2-10.7 HB3 SER 111 - HB ILE 400 far 0 89 0 - 8.4-25.1 Violated in 0 structures by 0.00 A. Peak 427 from c13no.peaks (1.81, 1.81, 38.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB ILE 100 + HB ILE 100 OK 100 100 - 100 Peak 428 from c13no.peaks (0.90, 1.81, 38.78 ppm; 2.97 A): 3 out of 11 assignments used, quality = 1.00: * QG2 ILE 100 + HB ILE 100 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 ILE 100 + HB ILE 100 OK 81 83 100 98 2.1-2.6 3.2=78, 2732/3.0=27...(16) HB3 LEU 96 + HB ILE 100 OK 56 83 73 93 1.5-3.1 3.1/3463=26, 3.1/3464=24...(21) QQG VAL 104 - HB ILE 100 far 5 63 8 - 3.0-4.7 QG1 VAL 88 - HB ILE 400 far 0 99 0 - 5.5-17.4 QD1 ILE 100 - HB ILE 400 far 0 83 0 - 7.3-12.1 QD2 LEU 118 - HB ILE 400 far 0 92 0 - 7.9-19.2 QD2 LEU 118 - HB ILE 100 far 0 92 0 - 8.5-10.2 QG2 ILE 100 - HB ILE 400 far 0 100 0 - 8.8-13.7 QQG VAL 104 - HB ILE 400 far 0 63 0 - 9.3-15.4 QG1 VAL 88 - HB ILE 100 far 0 99 0 - 9.8-13.0 Violated in 0 structures by 0.00 A. Peak 429 from c13no.peaks (1.58, 1.81, 38.78 ppm; 3.39 A): 1 out of 4 assignments used, quality = 1.00: * HG12 ILE 100 + HB ILE 100 OK 100 100 100 100 2.2-3.0 2.9=100 HB3 LEU 122 - HB ILE 100 far 0 99 0 - 4.7-7.7 QB ALA 63 - HB ILE 400 far 0 63 0 - 8.4-18.5 HG12 ILE 100 - HB ILE 400 far 0 100 0 - 10.0-16.4 Violated in 0 structures by 0.00 A. Peak 430 from c13no.peaks (1.17, 1.81, 38.78 ppm; 3.82 A): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 100 + HB ILE 100 OK 100 100 100 100 2.4-3.0 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): 2 out of 10 assignments used, quality = 1.00: * QD1 ILE 100 + HB ILE 100 OK 99 100 100 99 2.1-2.6 3.2=78, 2732/3.0=32...(16) QG2 ILE 100 + HB ILE 100 OK 83 83 100 100 2.1-2.1 2.1=100 QD1 LEU 122 - HB ILE 100 far 14 97 15 - 3.4-6.0 QQG VAL 104 - HB ILE 100 far 7 99 8 - 3.0-4.7 QD2 LEU 122 - HB ILE 100 far 0 96 0 - 4.3-7.7 QG1 VAL 88 - HB ILE 400 far 0 65 0 - 5.5-17.4 QD1 ILE 100 - HB ILE 400 far 0 100 0 - 7.3-12.1 QG2 ILE 100 - HB ILE 400 far 0 83 0 - 8.8-13.7 QQG VAL 104 - HB ILE 400 far 0 99 0 - 9.3-15.4 QG1 VAL 88 - HB ILE 100 far 0 65 0 - 9.8-13.0 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 7 assignments used, quality = 1.00: * HB2 GLN 101 + HA GLN 101 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 GLN 101 + HA GLN 101 OK 100 100 100 100 2.4-3.3 4089=62, 1.8/656=59...(28) HB3 PRO 58 - HA GLN 101 far 0 87 0 - 5.8-9.6 QB GLU 99 - HA GLN 101 far 0 97 0 - 7.1-7.6 HB3 PRO 97 - HA GLN 101 far 0 78 0 - 7.2-8.5 HB3 PRO 58 - HA GLN 401 far 0 87 0 - 8.5-18.1 HB2 GLU 125 - HA GLN 101 far 0 100 0 - 8.7-15.8 Violated in 0 structures by 0.00 A. Peak 434 from c13no.peaks (2.37, 3.56, 60.67 ppm; 3.59 A): 1 out of 6 assignments used, quality = 0.98: * HG2 GLN 101 + HA GLN 101 OK 98 98 100 100 2.2-3.8 656=97, 1.8/4089=68...(26) HB2 PRO 58 - HA GLN 101 far 0 63 0 - 5.6-9.2 QG GLU 99 - HA GLN 101 far 0 65 0 - 6.6-7.4 HG2 GLU 114 - HA GLN 401 far 0 71 0 - 9.2-27.1 HG2 GLU 85 - HA GLN 401 far 0 71 0 - 9.5-28.9 HB2 PRO 58 - HA GLN 401 far 0 63 0 - 9.5-19.3 Violated in 6 structures by 0.04 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 2.3-3.0 3.0=100 HA GLN 101 - HB2 GLU 125 far 0 84 0 - 8.7-15.8 Violated in 0 structures by 0.00 A. Peak 436 from c13no.peaks (2.06, 2.06, 29.70 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 GLN 101 + HB2 GLN 101 OK 100 100 - 100 HB2 GLU 125 + HB2 GLU 125 OK 84 84 - 100 Peak 437 from c13no.peaks (2.37, 2.06, 29.70 ppm; 3.04 A increased from 2.86 A): 1 out of 9 assignments used, quality = 0.98: * HG2 GLN 101 + HB2 GLN 101 OK 98 98 100 100 2.2-3.0 3.0=100 QG GLU 99 - HB2 GLU 125 far 1 49 3 - 3.0-13.4 QG GLU 99 - HB2 GLN 101 far 0 65 0 - 5.6-7.9 HG2 GLU 114 - HB2 GLU 425 far 0 53 0 - 5.7-30.9 HB2 PRO 58 - HB2 GLN 101 far 0 63 0 - 6.2-11.7 HG2 GLU 85 - HB2 GLN 401 far 0 71 0 - 6.5-30.9 HB2 PRO 58 - HB2 GLN 401 far 0 63 0 - 7.2-21.1 HG2 GLU 114 - HB2 GLN 401 far 0 71 0 - 7.6-29.4 HG2 GLN 101 - HB2 GLU 125 far 0 80 0 - 9.8-18.0 Violated in 0 structures by 0.00 A. Peak 438 from c13no.peaks (4.13, 4.13, 55.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 102 + HA ALA 102 OK 100 100 - 100 Peak 439 from c13no.peaks (1.45, 4.13, 55.31 ppm; 2.83 A): 1 out of 3 assignments used, quality = 1.00: * QB ALA 102 + HA ALA 102 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 118 - HA ALA 102 far 0 83 0 - 8.2-11.2 HB3 LEU 118 - HA ALA 402 far 0 83 0 - 8.8-27.8 Violated in 0 structures by 0.00 A. Peak 440 from c13no.peaks (4.13, 1.45, 18.62 ppm; 2.56 A): 1 out of 5 assignments used, quality = 1.00: * HA ALA 102 + QB ALA 102 OK 100 100 100 100 2.1-2.1 2.1=100 HA GLU 99 - QB ALA 102 far 13 85 15 - 2.7-3.7 HA PRO 98 - QB ALA 102 far 11 60 18 - 1.8-4.2 HD2 PRO 112 - QB ALA 402 far 0 100 0 - 8.6-24.4 HA ARG 74 - QB ALA 42 far 0 67 0 - 9.7-11.1 Violated in 0 structures by 0.00 A. Peak 441 from c13no.peaks (1.45, 1.45, 18.62 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB ALA 102 + QB ALA 102 OK 100 100 - 100 QB ALA 42 + QB ALA 42 OK 66 66 - 100 Peak 442 from c13no.peaks (4.18, 4.18, 58.27 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ARG 103 + HA ARG 103 OK 100 100 - 100 HA LEU 86 + HA LEU 86 OK 66 66 - 100 Peak 443 from c13no.peaks (2.00, 4.18, 58.27 ppm; 3.18 A increased from 2.99 A): 1 out of 17 assignments used, quality = 1.00: * HB2 ARG 103 + HA ARG 103 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 GLU 81 - HA LEU 386 far 5 54 10 - 1.9-25.9 HB3 PRO 98 - HA LEU 386 far 0 67 0 - 6.2-35.2 QB GLN 82 - HA LEU 86 far 0 69 0 - 6.4-7.8 QB GLN 82 - HA LEU 386 far 0 69 0 - 7.0-24.1 HB3 PRO 98 - HA ARG 103 far 0 99 0 - 7.1-10.8 QG PRO 75 - HA LEU 386 far 0 65 0 - 7.2-24.1 HG LEU 93 - HA ARG 103 far 0 100 0 - 7.8-11.6 HB2 GLU 113 - HA LEU 86 far 0 49 0 - 8.0-13.5 HB3 PRO 126 - HA ARG 103 far 0 93 0 - 8.3-18.5 QB ARG 123 - HA ARG 103 far 0 78 0 - 8.4-11.4 HB2 PRO 109 - HA ARG 103 far 0 100 0 - 8.5-11.5 HG LEU 93 - HA LEU 86 far 0 69 0 - 8.5-13.6 HB2 GLU 81 - HA LEU 86 far 0 54 0 - 8.8-10.8 HB2 GLU 113 - HA LEU 386 far 0 49 0 - 9.6-22.8 HB2 GLU 113 - HA ARG 403 far 0 81 0 - 9.7-28.7 HB2 GLU 81 - HA ARG 403 far 0 87 0 - 9.8-34.1 Violated in 0 structures by 0.00 A. Peak 444 from c13no.peaks (1.92, 4.18, 58.27 ppm; 3.27 A): 1 out of 19 assignments used, quality = 1.00: * HB3 ARG 103 + HA ARG 103 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 GLU 81 - HA LEU 386 far 1 43 3 - 2.6-26.5 HB3 GLU 125 - HA ARG 103 far 0 83 0 - 4.0-12.9 QB ARG 46 - HA LEU 386 far 0 65 0 - 4.6-27.3 HG LEU 122 - HA ARG 103 far 0 85 0 - 5.3-8.3 HB2 ARG 124 - HA ARG 103 far 0 87 0 - 5.7-13.9 HG LEU 118 - HA ARG 103 far 0 85 0 - 6.3-10.4 HB3 GLU 81 - HA LEU 86 far 0 43 0 - 7.6-11.0 HB3 PRO 112 - HA LEU 86 far 0 67 0 - 8.0-11.2 HB3 GLU 113 - HA LEU 386 far 0 69 0 - 8.5-22.8 HB3 GLU 81 - HA ARG 403 far 0 73 0 - 8.6-33.8 HB3 GLU 113 - HA ARG 403 far 0 100 0 - 8.6-28.6 HB2 LEU 93 - HA LEU 86 far 0 58 0 - 8.7-12.3 HB3 GLU 113 - HA LEU 86 far 0 69 0 - 9.2-15.1 HB2 LEU 93 - HA LEU 386 far 0 58 0 - 9.5-25.9 HB2 LEU 93 - HA ARG 103 far 0 92 0 - 9.5-12.9 HB3 PRO 109 - HA LEU 86 far 0 34 0 - 9.6-13.1 HB3 PRO 109 - HA ARG 103 far 0 60 0 - 9.6-12.9 HB3 PRO 112 - HA LEU 386 far 0 67 0 - 9.8-18.9 Violated in 0 structures by 0.00 A. Peak 445 from c13no.peaks (3.24, 4.18, 58.27 ppm; 3.92 A): 1 out of 9 assignments used, quality = 1.00: * QD ARG 103 + HA ARG 103 OK 100 100 100 100 1.8-4.3 3552=98, 2.5/3544=70...(15) QD ARG 46 - HA LEU 386 far 0 64 0 - 4.8-30.0 QD ARG 124 - HA ARG 103 far 0 76 0 - 6.8-13.9 HD2 ARG 108 - HA ARG 103 far 0 65 0 - 8.3-13.2 HB2 PHE 47 - HA LEU 386 far 0 34 0 - 9.1-26.9 HB2 PHE 50 - HA LEU 386 far 0 58 0 - 9.1-25.9 HA LEU 73 - HA LEU 86 far 0 65 0 - 9.2-10.7 HD3 PRO 97 - HA ARG 103 far 0 99 0 - 9.6-11.5 HD2 ARG 70 - HA LEU 386 far 0 57 0 - 10.0-26.8 Violated in 2 structures by 0.02 A. Peak 446 from c13no.peaks (4.18, 2.00, 31.19 ppm; 3.58 A): 1 out of 4 assignments used, quality = 1.00: * HA ARG 103 + HB2 ARG 103 OK 100 100 100 100 2.2-3.0 3.0=100 HA LEU 118 - HB2 ARG 103 far 0 97 0 - 5.1-9.2 HA PRO 98 - HB2 ARG 103 far 0 81 0 - 6.1-9.1 HA2 GLY 57 - HB2 ARG 403 far 0 68 0 - 9.3-23.2 Violated in 0 structures by 0.00 A. Peak 447 from c13no.peaks (2.00, 2.00, 31.19 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ARG 103 + HB2 ARG 103 OK 100 100 - 100 Peak 448 from c13no.peaks (1.83, 2.00, 31.19 ppm; 2.59 A): 1 out of 4 assignments used, quality = 0.88: * HG2 ARG 103 + HB2 ARG 103 OK 88 100 100 88 2.2-2.6 3.0=66, 3545/3.0=17...(12) HB2 LEU 122 - HB2 ARG 103 poor 18 92 20 - 2.4-5.4 HB ILE 100 - HB2 ARG 103 far 0 87 0 - 4.8-7.0 HG2 ARG 123 - HB2 ARG 103 far 0 97 0 - 6.0-10.4 Violated in 2 structures by 0.02 A. Peak 449 from c13no.peaks (3.24, 2.00, 31.19 ppm; 3.66 A): 1 out of 4 assignments used, quality = 1.00: * QD ARG 103 + HB2 ARG 103 OK 100 100 100 100 2.0-3.5 3.4=100 QD ARG 124 - HB2 ARG 103 far 0 76 0 - 6.5-12.0 HD3 PRO 97 - HB2 ARG 103 far 0 99 0 - 6.9-10.5 HD2 ARG 108 - HB2 ARG 103 far 0 65 0 - 9.5-13.9 Violated in 0 structures by 0.00 A. Peak 450 from c13no.peaks (3.80, 3.80, 65.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA VAL 104 + HA VAL 104 OK 100 100 - 100 Peak 451 from c13no.peaks (1.97, 3.80, 65.63 ppm; 3.58 A): 1 out of 6 assignments used, quality = 1.00: * HB VAL 104 + HA VAL 104 OK 100 100 100 100 2.3-2.9 3.0=100 HB2 PRO 109 - HA VAL 104 far 0 71 0 - 4.2-6.8 HB3 GLN 101 - HA VAL 104 far 0 92 0 - 6.7-8.1 HB3 GLU 81 - HA VAL 404 far 0 68 0 - 7.5-29.6 QB ARG 123 - HA VAL 104 far 0 99 0 - 8.7-11.1 HB3 PRO 98 - HA VAL 404 far 0 76 0 - 9.8-27.9 Violated in 0 structures by 0.00 A. Peak 452 from c13no.peaks (0.87, 3.80, 65.63 ppm; 2.92 A): 1 out of 5 assignments used, quality = 1.00: * QQG VAL 104 + HA VAL 104 OK 100 100 100 100 1.9-2.5 2.3=100 QD1 LEU 122 - HA VAL 104 poor 9 100 40 23 1.8-6.7 726/3.0=10, 3994/3572=9...(5) QD2 LEU 122 - HA VAL 104 far 7 100 8 - 3.2-7.2 QG2 ILE 100 - HA VAL 104 far 0 63 0 - 4.2-5.5 QD1 ILE 100 - HA VAL 104 far 0 99 0 - 6.1-8.4 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 22 assignments used, quality = 1.00: * HA VAL 104 + HB VAL 104 OK 100 100 100 100 2.3-2.9 3.0=100 HA GLU 113 - HB3 PRO 398 far 0 74 0 - 4.7-27.4 HA GLU 113 - HB VAL 404 far 0 100 0 - 6.1-20.6 HD3 PRO 112 - HB VAL 104 far 0 98 0 - 6.6-13.2 HD3 PRO 58 - HB3 PRO 398 far 0 58 0 - 6.6-23.8 HD2 PRO 97 - HB VAL 104 far 0 81 0 - 6.7-10.7 HA3 GLY 94 - HB VAL 104 far 0 98 0 - 7.3-10.6 HA2 GLY 110 - HB VAL 104 far 0 78 0 - 7.4-11.6 HD2 PRO 126 - HB3 PRO 98 far 0 45 0 - 7.5-20.8 HA GLU 113 - HB VAL 104 far 0 100 0 - 7.7-11.9 HD2 PRO 97 - HB3 PRO 98 far 0 53 0 - 8.0-8.6 HD3 PRO 58 - HB VAL 104 far 0 87 0 - 8.3-11.9 HA3 GLY 94 - HB VAL 404 far 0 98 0 - 8.6-23.8 HD2 PRO 126 - HB3 PRO 398 far 0 45 0 - 8.8-32.2 HD3 PRO 112 - HB3 PRO 398 far 0 70 0 - 8.9-29.3 HA3 GLY 94 - HB3 PRO 98 far 0 70 0 - 9.1-13.0 HA LEU 62 - HB VAL 104 far 0 90 0 - 9.3-13.8 HD2 PRO 97 - HB VAL 404 far 0 81 0 - 9.4-19.0 HD3 PRO 58 - HB VAL 404 far 0 87 0 - 9.7-20.2 HD2 PRO 126 - HB VAL 104 far 0 71 0 - 9.8-17.7 HA VAL 104 - HB3 PRO 398 far 0 74 0 - 9.8-27.9 HA2 GLY 110 - HB3 PRO 398 far 0 51 0 - 10.0-34.2 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 17 assignments used, quality = 1.00: * QQG VAL 104 + HB VAL 104 OK 100 100 100 100 1.9-1.9 1.9=100 QG2 ILE 100 - HB VAL 104 poor 14 63 23 - 2.4-4.7 QD1 LEU 122 - HB VAL 104 lone 4 100 33 13 2.3-7.2 726/728=10, 452/3.0=4 QD2 LEU 122 - HB VAL 104 far 0 100 0 - 4.4-7.9 QD1 ILE 100 - HB VAL 104 far 0 99 0 - 5.2-8.1 QD1 ILE 100 - HB3 PRO 98 far 0 71 0 - 5.7-8.5 QD1 ILE 100 - HB3 PRO 398 far 0 71 0 - 6.3-16.8 QD2 LEU 86 - HB3 PRO 398 far 0 58 0 - 6.6-30.8 QD1 LEU 122 - HB3 PRO 98 far 0 74 0 - 6.8-11.1 QQG VAL 104 - HB3 PRO 98 far 0 74 0 - 6.9-8.4 QD2 LEU 122 - HB3 PRO 98 far 0 73 0 - 7.2-12.1 QG2 ILE 100 - HB3 PRO 98 far 0 39 0 - 7.4-8.5 QD2 LEU 122 - HB3 PRO 398 far 0 73 0 - 7.4-22.8 QQG VAL 104 - HB3 PRO 398 far 0 74 0 - 7.5-19.7 QD1 LEU 122 - HB3 PRO 398 far 0 74 0 - 7.8-22.2 QG2 ILE 100 - HB3 PRO 398 far 0 39 0 - 8.1-18.2 QD1 ILE 100 - HB VAL 404 far 0 99 0 - 9.6-15.9 Violated in 0 structures by 0.00 A. Peak 458 from c13no.peaks (3.97, 3.97, 59.38 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLN 105 + HA GLN 105 OK 100 100 - 100 Peak 459 from c13no.peaks (2.09, 3.97, 59.38 ppm; 2.91 A): 1 out of 11 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 5 97 5 - 3.0-6.4 HB2 LEU 118 - HA GLN 105 far 0 68 0 - 6.2-9.5 QB GLU 114 - HA GLN 105 far 0 85 0 - 6.3-9.4 QB GLU 114 - HA GLN 405 far 0 85 0 - 7.3-25.4 QB GLU 85 - HA GLN 405 far 0 63 0 - 8.6-24.2 HB2 PRO 112 - HA GLN 105 far 0 100 0 - 9.2-14.1 QB GLU 85 - HA GLN 105 far 0 63 0 - 9.3-15.1 QB GLN 59 - HA GLN 405 far 0 92 0 - 9.3-23.6 HB2 PRO 112 - HA GLN 405 far 0 100 0 - 9.4-21.7 HB3 PRO 58 - HA GLN 105 far 0 83 0 - 9.8-13.2 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 7 assignments used, quality = 0.97: * QG GLN 105 + HA GLN 105 OK 97 100 100 97 2.2-2.9 1418=86, 3605/3.0=44...(9) HG2 GLU 81 - HA GLN 405 far 0 89 0 - 4.4-33.7 HG2 GLN 101 - HA GLN 105 far 0 68 0 - 5.9-8.2 HG2 GLU 114 - HA GLN 405 far 0 97 0 - 8.1-29.1 HG2 GLU 114 - HA GLN 105 far 0 97 0 - 8.2-12.2 HB2 PRO 58 - HA GLN 105 far 0 99 0 - 9.4-13.0 HB2 PRO 98 - HA GLN 105 far 0 100 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 461 from c13no.peaks (3.97, 2.09, 28.70 ppm; 3.09 A): 2 out of 12 assignments used, quality = 1.00: * HA GLN 105 + QB GLN 105 OK 100 100 100 100 2.2-2.5 2.5=100 QA GLY 106 + QB GLN 105 OK 41 78 95 55 3.4-3.7 4.5=31, 3606/2.1=16...(5) QA GLY 127 - QB GLN 105 far 0 99 0 - 5.0-18.7 HA GLN 82 - QB GLN 405 far 0 81 0 - 6.5-29.6 HB3 SER 111 - QB GLN 405 far 0 83 0 - 6.6-26.7 HB3 SER 79 - QB GLN 405 far 0 76 0 - 7.0-32.7 HA PRO 112 - QB GLN 105 far 0 99 0 - 7.9-12.2 HA PRO 112 - QB GLN 405 far 0 99 0 - 8.2-21.6 QA GLY 121 - QB GLN 405 far 0 100 0 - 8.3-24.2 HA GLN 91 - QB GLN 105 far 0 100 0 - 8.9-13.1 HB3 SER 111 - QB GLN 105 far 0 83 0 - 9.5-13.2 QA GLY 121 - QB GLN 105 far 0 100 0 - 9.8-12.4 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 GLU 81 - QB GLN 405 far 0 89 0 - 4.1-32.1 HG2 GLN 101 - QB GLN 105 far 0 68 0 - 5.5-7.3 HG2 GLU 114 - QB GLN 405 far 0 97 0 - 6.4-27.7 HB2 PRO 98 - QB GLN 105 far 0 100 0 - 6.8-9.8 HG2 GLU 85 - QB GLN 405 far 0 97 0 - 9.2-27.9 HG2 GLU 114 - QB GLN 105 far 0 97 0 - 9.6-13.1 HB2 PRO 58 - QB GLN 105 far 0 99 0 - 9.8-12.9 Violated in 0 structures by 0.00 A. Peak 464 from c13no.peaks (3.95, 3.95, 46.37 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QA GLY 106 + QA GLY 106 OK 100 100 - 100 QA GLY 121 + QA GLY 121 OK 43 43 - 100 Peak 465 from c13no.peaks (4.33, 4.33, 55.72 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA GLN 107 + HA GLN 107 OK 100 100 - 100 HA ALA 61 + HA ALA 61 OK 91 91 - 100 HA ARG 108 + HA ARG 108 OK 54 54 - 100 Peak 466 from c13no.peaks (2.30, 4.33, 55.72 ppm; 3.11 A): 1 out of 16 assignments used, quality = 1.00: * QB GLN 107 + HA GLN 107 OK 100 100 100 100 2.2-2.5 2.5=100 HB2 GLN 64 - HA ALA 61 poor 17 84 28 73 2.5-5.2 264/71=30, 3.0/2349=23...(7) QB GLN 107 - HA ARG 108 far 0 61 0 - 4.1-4.7 HB2 GLN 64 - HA ALA 361 far 0 84 0 - 6.2-16.1 HB VAL 88 - HA ALA 61 far 0 67 0 - 6.5-10.8 HG3 GLU 114 - HA ARG 108 far 0 30 0 - 6.6-9.8 HG3 GLU 114 - HA GLN 107 far 0 60 0 - 7.6-11.5 HB VAL 88 - HA ALA 361 far 0 67 0 - 7.8-15.5 QG GLU 125 - HA GLN 107 far 0 100 0 - 8.0-16.9 HB VAL 119 - HA ALA 361 far 0 54 0 - 8.2-17.7 QG GLU 125 - HA ALA 361 far 0 95 0 - 8.7-24.9 HB VAL 119 - HA ALA 61 far 0 54 0 - 9.3-12.1 HG2 PRO 97 - HA ALA 61 far 0 85 0 - 9.4-13.8 HB VAL 119 - HA GLN 107 far 0 60 0 - 9.5-11.8 HB2 LEU 87 - HA ALA 61 far 0 57 0 - 9.6-15.6 HG3 GLU 114 - HA ARG 408 far 0 30 0 - 9.7-27.6 Violated in 0 structures by 0.00 A. Peak 467 from c13no.peaks (2.44, 4.33, 55.72 ppm; 3.54 A): 1 out of 10 assignments used, quality = 1.00: * QG GLN 107 + HA GLN 107 OK 100 100 100 100 2.3-3.3 3.4=100 HG3 GLN 59 - HA ALA 361 far 7 91 8 - 2.9-11.0 QG GLN 107 - HA ARG 108 far 0 61 0 - 5.3-6.4 HG3 GLN 59 - HA ALA 61 far 0 91 0 - 7.0-9.2 HG2 GLU 113 - HA ALA 61 far 0 59 0 - 7.0-12.8 HG2 GLU 81 - HA ALA 361 far 0 74 0 - 7.1-21.9 HG2 GLU 113 - HA ALA 361 far 0 59 0 - 7.6-14.9 HG2 GLU 81 - HA ARG 408 far 0 42 0 - 8.2-32.9 HG2 GLU 113 - HA ARG 408 far 0 33 0 - 8.5-25.0 QG GLN 82 - HA ARG 408 far 0 58 0 - 9.7-29.5 Violated in 0 structures by 0.00 A. Peak 468 from c13no.peaks (4.33, 2.30, 29.57 ppm; 3.67 A): 1 out of 5 assignments used, quality = 1.00: * HA GLN 107 + QB GLN 107 OK 100 100 100 100 2.2-2.5 2.5=100 HA ARG 108 - QB GLN 107 far 17 96 18 - 4.1-4.7 HA LEU 122 - QB GLN 107 far 0 89 0 - 6.8-9.5 HB2 SER 111 - QB GLN 107 far 0 87 0 - 7.8-10.6 HA ARG 123 - QB GLN 107 far 0 100 0 - 9.5-12.4 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 HG2 GLU 81 - QB GLN 407 far 0 81 0 - 8.9-27.9 HG2 GLU 113 - QB GLN 407 far 0 65 0 - 9.0-20.8 HG3 GLN 59 - QB GLN 107 far 0 97 0 - 9.0-14.2 HG2 GLU 81 - QB GLN 107 far 0 81 0 - 9.6-20.2 HG3 GLN 59 - QB GLN 407 far 0 97 0 - 9.6-21.8 Violated in 0 structures by 0.00 A. Peak 471 from c13no.peaks (4.46, 4.46, 62.99 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 109 + HA PRO 109 OK 100 100 - 100 Peak 472 from c13no.peaks (1.99, 4.46, 62.99 ppm; 3.51 A): 1 out of 10 assignments used, quality = 1.00: * HB2 PRO 109 + HA PRO 109 OK 100 100 100 100 2.3-2.3 2.3=100 HG LEU 93 - HA PRO 109 far 0 99 0 - 4.7-9.5 HB VAL 104 - HA PRO 109 far 0 71 0 - 5.7-9.1 HB2 GLU 81 - HA PRO 109 far 0 76 0 - 6.0-18.3 HB3 PRO 98 - HA PRO 409 far 0 100 0 - 6.4-32.5 HB2 GLU 113 - HA PRO 109 far 0 68 0 - 7.1-8.4 HB2 ARG 103 - HA PRO 109 far 0 100 0 - 9.4-13.0 QB ARG 123 - HA PRO 409 far 0 89 0 - 9.5-24.4 HB2 GLU 113 - HA PRO 409 far 0 68 0 - 9.9-23.2 QB GLN 82 - HA PRO 109 far 0 99 0 - 10.0-17.3 Violated in 0 structures by 0.00 A. Peak 473 from c13no.peaks (2.10, 4.46, 62.99 ppm; 3.70 A): 2 out of 11 assignments used, quality = 1.00: QB GLU 114 + HA PRO 109 OK 96 99 100 98 1.9-3.3 3856=65, 2.5/3867=44...(10) * HG2 PRO 109 + HA PRO 109 OK 95 100 100 95 3.9-4.0 3.8=89, 1254/3.6=23...(6) HB2 LEU 118 - HA PRO 109 far 0 92 0 - 4.8-7.6 HG3 PRO 98 - HA PRO 409 far 0 100 0 - 5.6-32.4 QB GLU 85 - HA PRO 109 far 0 89 0 - 7.3-12.3 QB GLN 105 - HA PRO 109 far 0 97 0 - 7.3-9.5 QB GLN 59 - HA PRO 109 far 0 100 0 - 8.2-15.1 QB GLU 67 - HA PRO 409 far 0 90 0 - 8.5-23.2 QB GLN 105 - HA PRO 409 far 0 97 0 - 9.1-27.4 HG3 PRO 97 - HA PRO 409 far 0 99 0 - 9.3-25.7 HB2 PRO 112 - HA PRO 109 far 0 99 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 474 from c13no.peaks (3.66, 4.46, 62.99 ppm; 4.96 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 109 + HA PRO 109 OK 100 100 100 100 3.6-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 475 from c13no.peaks (4.46, 1.99, 32.18 ppm; 3.61 A): 2 out of 2 assignments used, quality = 1.00: * HA PRO 109 + HB2 PRO 109 OK 100 100 100 100 2.3-2.3 2.3=100 HA PRO 126 + HB3 PRO 126 OK 66 66 100 100 2.3-2.3 2.3=100 Violated in 0 structures by 0.00 A. Peak 476 from c13no.peaks (1.99, 1.99, 32.18 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 PRO 109 + HB2 PRO 109 OK 100 100 - 100 HB3 PRO 126 + HB3 PRO 126 OK 95 95 - 100 Peak 477 from c13no.peaks (2.10, 1.99, 32.18 ppm; 3.01 A increased from 2.54 A): 2 out of 17 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 76 99 95 81 2.1-2.8 3856/2.3=33, 3.9/3704=28...(10) HB2 LEU 118 - HB2 PRO 109 far 0 92 0 - 4.0-5.8 HG3 PRO 98 - HB2 PRO 409 far 0 100 0 - 5.2-30.1 QB GLN 105 - HB2 PRO 109 far 0 97 0 - 6.7-9.0 QB GLN 59 - HB2 PRO 109 far 0 100 0 - 7.0-13.3 QB GLU 85 - HB2 PRO 109 far 0 89 0 - 7.8-12.5 HG3 PRO 98 - HB3 PRO 126 far 0 97 0 - 7.8-23.6 HB2 PRO 112 - HB2 PRO 109 far 0 99 0 - 8.4-9.1 HG3 PRO 97 - HB3 PRO 126 far 0 97 0 - 8.5-20.0 QB GLU 67 - HB2 PRO 409 far 0 90 0 - 8.6-21.3 QB GLN 59 - HB2 PRO 409 far 0 100 0 - 8.6-20.2 HG3 PRO 97 - HB2 PRO 409 far 0 99 0 - 8.7-23.5 HG3 PRO 98 - HB3 PRO 426 far 0 97 0 - 8.7-33.8 QB GLN 105 - HB2 PRO 409 far 0 97 0 - 9.3-25.5 HB2 GLU 60 - HB2 PRO 409 far 0 83 0 - 9.7-22.0 QB GLU 114 - HB3 PRO 426 far 0 95 0 - 9.7-32.3 Violated in 0 structures by 0.00 A. Peak 478 from c13no.peaks (3.66, 1.99, 32.18 ppm; 4.36 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 109 + HB2 PRO 109 OK 100 100 100 100 3.0-3.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 480 from c13no.peaks (3.82, 4.28, 45.43 ppm; 2.90 A): 1 out of 9 assignments used, quality = 1.00: * HA2 GLY 110 + HA3 GLY 110 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 PRO 112 - HA3 GLY 110 far 0 95 0 - 6.2-7.0 HA GLU 81 - HA3 GLY 110 far 0 93 0 - 6.9-14.2 HA VAL 104 - HA3 GLY 110 far 0 78 0 - 7.9-11.3 HD3 PRO 98 - HA3 GLY 410 far 0 90 0 - 8.5-31.7 HA ARG 48 - HA3 GLY 410 far 0 92 0 - 8.8-29.0 HA ARG 48 - HA3 GLY 110 far 0 92 0 - 9.3-16.0 HA GLU 113 - HA3 GLY 410 far 0 81 0 - 9.6-21.2 HA GLU 113 - HA3 GLY 110 far 0 81 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 481 from c13no.peaks (4.28, 3.82, 45.43 ppm; 2.93 A): 1 out of 2 assignments used, quality = 1.00: * HA3 GLY 110 + HA2 GLY 110 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 SER 111 - HA2 GLY 110 far 0 60 0 - 5.0-5.8 Violated in 0 structures by 0.00 A. Peak 482 from c13no.peaks (3.82, 3.82, 45.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 110 + HA2 GLY 110 OK 100 100 - 100 Peak 483 from c13no.peaks (3.98, 3.98, 66.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 112 + HA PRO 112 OK 100 100 - 100 Peak 484 from c13no.peaks (2.10, 3.98, 66.42 ppm; 3.65 A): 1 out of 17 assignments used, quality = 1.00: * HB2 PRO 112 + HA PRO 112 OK 100 100 100 100 2.3-2.7 2.3=100 HG3 PRO 97 - HA PRO 412 far 2 100 3 - 4.1-21.7 HB3 PRO 58 - HA PRO 112 far 0 76 0 - 4.8-8.8 HG2 PRO 109 - HA PRO 112 far 0 99 0 - 5.0-7.0 QB GLN 59 - HA PRO 412 far 0 96 0 - 5.3-14.6 QB GLU 114 - HA PRO 112 far 0 90 0 - 5.3-6.4 QB GLN 59 - HA PRO 112 far 0 96 0 - 5.6-9.3 QB GLU 85 - HA PRO 112 far 0 71 0 - 5.7-9.3 HB2 PRO 112 - HA PRO 412 far 0 100 0 - 6.2-11.0 HB2 GLU 60 - HA PRO 412 far 0 63 0 - 7.1-16.1 HG3 PRO 98 - HA PRO 412 far 0 100 0 - 7.8-26.9 QB GLN 105 - HA PRO 112 far 0 100 0 - 7.9-12.2 HB2 LEU 118 - HA PRO 112 far 0 76 0 - 7.9-10.5 QB GLN 105 - HA PRO 412 far 0 100 0 - 8.2-21.6 QB GLU 67 - HA PRO 412 far 0 73 0 - 8.4-16.9 HB2 GLU 60 - HA PRO 112 far 0 63 0 - 9.0-12.4 QB GLU 85 - HA PRO 412 far 0 71 0 - 9.7-15.7 Violated in 0 structures by 0.00 A. Peak 485 from c13no.peaks (2.54, 3.98, 66.42 ppm; 4.65 A): 1 out of 2 assignments used, quality = 1.00: * HG2 PRO 112 + HA PRO 112 OK 100 100 100 100 3.9-4.0 3.8=100 HG2 PRO 112 - HA PRO 412 far 0 100 0 - 6.6-12.9 Violated in 0 structures by 0.00 A. Peak 486 from c13no.peaks (3.98, 2.10, 32.80 ppm; 3.52 A): 1 out of 16 assignments used, quality = 1.00: * HA PRO 112 + HB2 PRO 112 OK 100 100 100 100 2.3-2.7 2.3=100 HA PHE 92 - HB2 PRO 412 far 5 95 5 - 3.8-14.2 HA PHE 92 - HB2 PRO 112 far 2 95 3 - 3.7-7.3 HA GLN 59 - HB2 PRO 112 far 0 73 0 - 4.3-7.1 HA GLN 91 - HB2 PRO 412 far 0 97 0 - 4.4-18.1 HB3 SER 111 - HB2 PRO 112 far 0 93 0 - 5.5-7.0 HA GLN 59 - HB2 PRO 412 far 0 73 0 - 5.8-11.7 HA PRO 112 - HB2 PRO 412 far 0 100 0 - 6.2-11.0 HA GLN 91 - HB2 PRO 112 far 0 97 0 - 6.7-11.1 HA GLN 71 - HB3 PRO 38 far 0 87 0 - 7.1-10.5 HB3 SER 79 - HB3 PRO 338 far 0 71 0 - 7.1-38.9 HA GLN 82 - HB3 PRO 338 far 0 50 0 - 8.0-39.1 HA GLN 105 - HB2 PRO 112 far 0 99 0 - 9.2-14.1 HA GLN 105 - HB2 PRO 412 far 0 99 0 - 9.4-21.7 HB3 SER 111 - HB2 PRO 412 far 0 93 0 - 9.6-15.9 HA GLN 82 - HB2 PRO 112 far 0 65 0 - 9.8-14.2 Violated in 0 structures by 0.00 A. Peak 487 from c13no.peaks (2.10, 2.10, 32.80 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 PRO 112 + HB2 PRO 112 OK 100 100 - 100 HB3 PRO 38 + HB3 PRO 38 OK 70 70 - 100 Peak 488 from c13no.peaks (2.54, 2.10, 32.80 ppm; 3.71 A): 1 out of 3 assignments used, quality = 1.00: * HG2 PRO 112 + HB2 PRO 112 OK 100 100 100 100 2.3-2.7 2.3=100 HG2 PRO 112 - HB2 PRO 412 far 0 100 0 - 5.1-10.8 HB3 CYS 69 - HB2 PRO 112 far 0 63 0 - 9.2-13.6 Violated in 0 structures by 0.00 A. Peak 489 from c13no.peaks (3.80, 3.80, 61.11 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLU 113 + HA GLU 113 OK 100 100 - 100 HA ARG 66 + HA ARG 66 OK 58 58 - 100 Peak 490 from c13no.peaks (2.02, 3.80, 61.11 ppm; 3.38 A): 1 out of 25 assignments used, quality = 1.00: * HB2 GLU 113 + HA GLU 113 OK 100 100 100 100 2.8-3.0 3.0=100 HG LEU 93 - HA GLU 413 far 4 83 5 - 2.8-21.5 HB3 PRO 97 - HA GLU 413 far 0 87 0 - 4.7-22.5 HB3 GLU 60 - HA GLU 413 far 0 96 0 - 4.7-16.8 HB3 PRO 98 - HA GLU 413 far 0 63 0 - 4.7-27.4 QB GLU 99 - HA GLU 413 far 0 60 0 - 4.8-22.7 HG LEU 68 - HA ARG 66 far 0 37 0 - 5.5-8.2 HB2 GLU 113 - HA ARG 66 far 0 58 0 - 6.1-14.9 HG LEU 93 - HA GLU 113 far 0 83 0 - 6.1-12.2 QB GLU 54 - HA GLU 413 far 0 100 0 - 6.4-18.7 HB2 GLU 113 - HA ARG 366 far 0 58 0 - 6.5-20.2 HB2 GLU 81 - HA ARG 66 far 0 57 0 - 6.8-9.6 HB2 PRO 109 - HA GLU 113 far 0 68 0 - 7.0-7.8 HB2 GLU 81 - HA GLU 113 far 0 100 0 - 7.2-14.2 HB3 GLU 60 - HA GLU 113 far 0 96 0 - 7.4-14.3 HG LEU 68 - HA ARG 366 far 0 37 0 - 7.6-24.2 HB2 GLU 81 - HA ARG 366 far 0 57 0 - 8.0-20.7 QB GLN 82 - HA ARG 66 far 0 44 0 - 8.8-10.5 HB2 ARG 103 - HA GLU 413 far 0 81 0 - 9.0-24.1 HB2 GLU 81 - HA GLU 413 far 0 100 0 - 9.2-18.3 QB GLU 54 - HA ARG 366 far 0 58 0 - 9.3-23.4 HB2 PRO 109 - HA GLU 413 far 0 68 0 - 9.4-20.1 HB3 GLU 60 - HA ARG 366 far 0 51 0 - 9.5-20.8 HG LEU 68 - HA GLU 413 far 0 76 0 - 9.8-20.5 HG LEU 93 - HA ARG 366 far 0 41 0 - 9.9-22.0 Violated in 0 structures by 0.00 A. Peak 491 from c13no.peaks (2.22, 3.80, 61.11 ppm; 3.60 A increased from 3.39 A): 1 out of 14 assignments used, quality = 1.00: * HG3 GLU 113 + HA GLU 113 OK 100 100 100 100 2.2-3.5 1431=100, 1.8/1429=70...(15) HG3 GLU 113 - HA ARG 66 far 0 58 0 - 4.3-13.0 HG3 GLU 113 - HA ARG 366 far 0 58 0 - 4.4-18.3 HG3 GLU 67 - HA ARG 66 far 0 26 0 - 5.8-7.1 HG3 PRO 58 - HA GLU 113 far 0 60 0 - 6.4-10.1 HG3 PRO 58 - HA GLU 413 far 0 60 0 - 7.0-15.8 HB2 MET 83 - HA ARG 66 far 0 57 0 - 7.0-8.2 HG3 GLU 67 - HA GLU 413 far 0 57 0 - 7.6-21.9 HG3 GLU 81 - HA ARG 66 far 0 57 0 - 8.0-11.0 HG3 GLU 81 - HA GLU 413 far 0 100 0 - 8.2-19.7 HG3 GLU 67 - HA ARG 366 far 0 26 0 - 8.3-22.9 HG3 GLU 81 - HA GLU 113 far 0 100 0 - 9.2-16.5 HG3 GLU 113 - HA GLU 413 far 0 100 0 - 9.2-14.8 HG3 GLU 81 - HA ARG 366 far 0 57 0 - 9.2-22.6 Violated in 2 structures by 0.00 A. Peak 492 from c13no.peaks (2.46, 3.80, 61.11 ppm; 3.70 A): 1 out of 18 assignments used, quality = 1.00: * HG2 GLU 113 + HA GLU 113 OK 100 100 100 100 2.0-2.9 1429=100, 1.8/1431=77...(16) HG3 GLN 59 - HA GLU 113 far 2 90 3 - 4.2-8.8 HG3 GLN 64 - HA GLU 413 far 2 89 3 - 2.8-17.1 QB GLU 90 - HA ARG 366 far 1 56 3 - 3.9-18.5 HG3 GLN 64 - HA ARG 366 far 0 46 0 - 4.5-20.3 HG2 GLU 113 - HA ARG 66 far 0 58 0 - 4.5-13.5 QB GLU 90 - HA GLU 413 far 0 99 0 - 4.9-19.2 HG2 GLU 113 - HA ARG 366 far 0 58 0 - 6.1-17.3 HG3 GLN 71 - HA ARG 66 far 0 47 0 - 6.6-9.3 HG3 GLN 59 - HA GLU 413 far 0 90 0 - 6.7-15.6 HG3 GLN 64 - HA GLU 113 far 0 89 0 - 7.3-16.1 HG3 GLN 64 - HA ARG 66 far 0 46 0 - 8.1-9.5 QB GLU 90 - HA ARG 66 far 0 56 0 - 8.3-10.0 HG3 GLN 59 - HA ARG 366 far 0 47 0 - 8.4-17.1 HG2 GLU 113 - HA GLU 413 far 0 100 0 - 8.6-14.2 QB GLU 90 - HA GLU 113 far 0 99 0 - 8.9-12.5 QG GLN 82 - HA ARG 66 far 0 41 0 - 9.2-10.9 QG GLN 107 - HA GLU 113 far 0 65 0 - 9.3-11.0 Violated in 0 structures by 0.00 A. Peak 493 from c13no.peaks (3.80, 2.02, 29.02 ppm; 3.29 A): 1 out of 38 assignments used, quality = 1.00: * HA GLU 113 + HB2 GLU 113 OK 100 100 100 100 2.8-3.0 3.0=100 HD2 PRO 126 - QB GLU 99 far 1 36 3 - 3.6-13.9 HD3 PRO 112 - HB2 GLU 113 far 0 99 0 - 4.0-6.3 HA3 GLY 94 - HB2 GLU 413 far 0 97 0 - 4.3-24.8 HA2 GLY 110 - HB2 GLU 81 far 0 47 0 - 4.8-15.2 HA GLU 113 - QB GLU 399 far 0 59 0 - 4.8-22.7 HD2 PRO 97 - QB GLU 99 far 0 42 0 - 4.9-7.0 HA LEU 62 - HB2 GLU 113 far 0 89 0 - 5.6-10.3 HA LYS 80 - HB2 GLU 81 far 0 64 0 - 5.7-6.6 HA ARG 66 - HB2 GLU 113 far 0 100 0 - 6.1-14.9 HD2 PRO 97 - HB2 GLU 413 far 0 83 0 - 6.3-22.7 HD3 PRO 58 - QB GLU 399 far 0 46 0 - 6.4-19.7 HA LYS 80 - HB2 GLU 381 far 0 64 0 - 6.4-21.8 HD3 PRO 112 - HB2 GLU 81 far 0 64 0 - 6.5-11.8 HA ARG 66 - HB2 GLU 413 far 0 100 0 - 6.5-20.2 HA3 GLY 94 - HB2 GLU 381 far 0 62 0 - 6.5-30.5 HA LEU 62 - HB2 GLU 381 far 0 53 0 - 6.7-18.0 HA ARG 66 - HB2 GLU 81 far 0 67 0 - 6.8-9.6 HA LEU 62 - HB2 GLU 413 far 0 89 0 - 6.9-14.9 HD3 PRO 112 - QB GLU 399 far 0 56 0 - 7.0-25.5 HD3 PRO 112 - HB2 GLU 381 far 0 64 0 - 7.0-21.0 HA GLU 113 - HB2 GLU 81 far 0 67 0 - 7.2-14.2 HD2 PRO 126 - HB2 GLU 413 far 0 73 0 - 7.4-33.1 HA LYS 80 - HB2 GLU 113 far 0 99 0 - 7.6-17.5 HD3 PRO 112 - HB2 GLU 413 far 0 99 0 - 7.6-16.6 HA VAL 104 - HB2 GLU 381 far 0 67 0 - 7.8-29.9 HA ARG 66 - HB2 GLU 381 far 0 67 0 - 8.0-20.7 HA VAL 104 - HB2 GLU 413 far 0 100 0 - 8.0-24.8 HA2 GLY 110 - HB2 GLU 113 far 0 81 0 - 8.1-9.3 HA2 GLY 110 - QB GLU 399 far 0 41 0 - 8.4-28.9 HA LYS 80 - HB2 GLU 413 far 0 99 0 - 8.8-21.7 HA VAL 104 - QB GLU 99 far 0 59 0 - 8.9-10.3 HD3 PRO 58 - QB GLU 99 far 0 46 0 - 9.1-12.8 HA2 GLY 110 - HB2 GLU 413 far 0 81 0 - 9.1-23.1 HA GLU 113 - HB2 GLU 381 far 0 67 0 - 9.2-18.3 HA LEU 62 - HB2 GLU 81 far 0 53 0 - 9.6-12.4 HD2 PRO 126 - QB GLU 399 far 0 36 0 - 9.7-25.6 HD2 PRO 97 - QB GLU 399 far 0 42 0 - 9.8-16.4 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 18 assignments used, quality = 1.00: * HG3 GLU 113 + HB2 GLU 113 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 GLU 81 + HB2 GLU 81 OK 66 66 100 100 2.3-3.0 3.0=100 HG3 GLU 81 - HB2 GLU 381 far 2 66 3 - 2.1-19.6 HG3 GLU 113 - QB GLU 399 far 1 59 3 - 2.1-24.0 HG3 GLU 67 - HB2 GLU 381 far 1 31 3 - 2.1-22.8 HG3 GLU 113 - HB2 GLU 81 far 0 67 0 - 4.9-11.0 HG3 GLU 67 - HB2 GLU 413 far 0 57 0 - 5.9-24.3 HG3 GLU 81 - HB2 GLU 113 far 0 100 0 - 6.2-15.0 HG3 GLU 81 - HB2 GLU 413 far 0 100 0 - 6.2-20.3 HG3 GLU 113 - HB2 GLU 381 far 0 67 0 - 6.8-17.7 HG3 PRO 58 - QB GLU 99 far 0 28 0 - 7.6-13.0 HB2 MET 83 - HB2 GLU 81 far 0 66 0 - 7.8-9.1 HG3 PRO 58 - QB GLU 399 far 0 28 0 - 8.2-20.1 HG3 PRO 58 - HB2 GLU 413 far 0 60 0 - 8.6-18.3 HG3 PRO 58 - HB2 GLU 113 far 0 60 0 - 8.9-12.7 HB2 MET 83 - HB2 GLU 381 far 0 66 0 - 9.6-25.4 HB2 MET 83 - HB2 GLU 113 far 0 100 0 - 9.8-18.3 HG3 GLU 113 - HB2 GLU 413 far 0 100 0 - 9.9-16.8 Violated in 0 structures by 0.00 A. Peak 496 from c13no.peaks (2.46, 2.02, 29.02 ppm; 3.09 A): 1 out of 23 assignments used, quality = 1.00: * HG2 GLU 113 + HB2 GLU 113 OK 100 100 100 100 2.3-3.0 3.0=100 QB GLU 90 - HB2 GLU 381 far 11 65 18 - 1.9-24.2 HG2 GLU 113 - QB GLU 399 far 1 59 3 - 3.4-24.2 HG3 GLN 64 - HB2 GLU 381 far 1 53 3 - 1.8-21.1 HG3 GLN 71 - HB2 GLU 381 far 0 55 0 - 3.9-25.7 QG GLN 82 - HB2 GLU 81 far 0 49 0 - 4.3-7.3 HG3 GLN 64 - HB2 GLU 413 far 0 89 0 - 4.8-19.6 QB GLU 90 - HB2 GLU 413 far 0 99 0 - 5.1-20.8 QG GLN 82 - HB2 GLU 381 far 0 49 0 - 5.5-20.5 HG2 GLU 113 - HB2 GLU 81 far 0 67 0 - 5.7-12.1 HG3 GLN 59 - HB2 GLU 113 far 0 90 0 - 6.0-11.6 HG2 GLU 113 - HB2 GLU 381 far 0 67 0 - 6.5-16.7 QB GLU 90 - HB2 GLU 113 far 0 99 0 - 7.2-12.3 QG GLN 107 - QB GLU 399 far 0 31 0 - 7.5-22.0 QG GLN 82 - HB2 GLU 113 far 0 83 0 - 8.3-14.3 HG3 GLN 59 - QB GLU 399 far 0 48 0 - 8.6-21.7 HG3 GLN 64 - HB2 GLU 113 far 0 89 0 - 9.0-17.9 HG3 GLN 59 - HB2 GLU 413 far 0 90 0 - 9.2-18.0 HG2 GLU 113 - HB2 GLU 413 far 0 100 0 - 9.2-16.4 QB GLU 90 - QB GLU 399 far 0 57 0 - 9.7-23.8 HG3 GLN 71 - HB2 GLU 413 far 0 90 0 - 9.7-27.7 QG GLN 107 - HB2 GLU 113 far 0 65 0 - 9.9-11.3 QG GLN 107 - QB GLU 99 far 0 31 0 - 9.9-11.8 Violated in 0 structures by 0.00 A. Peak 501 from c13no.peaks (4.09, 4.09, 59.29 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLU 114 + HA GLU 114 OK 100 100 - 100 HA TYR 52 + HA TYR 52 OK 59 59 - 100 Peak 502 from c13no.peaks (2.27, 4.09, 59.29 ppm; 3.63 A increased from 3.23 A): 1 out of 22 assignments used, quality = 1.00: * HG3 GLU 114 + HA GLU 114 OK 100 100 100 100 2.7-3.5 1446=95, 3864/3.0=53...(7) QG GLU 54 - HA TYR 352 far 2 67 3 - 3.0-12.5 QG GLU 54 - HA TYR 52 far 0 67 0 - 4.6-7.3 HG2 PRO 58 - HA TYR 352 far 0 65 0 - 5.0-11.6 HB2 GLN 64 - HA TYR 52 far 0 60 0 - 5.0-9.1 QB GLN 107 - HA GLU 114 far 0 60 0 - 5.5-7.2 HB2 GLN 64 - HA TYR 352 far 0 60 0 - 6.0-18.0 HB2 GLN 64 - HA GLU 414 far 0 95 0 - 6.6-21.1 HG2 PRO 58 - HA TYR 52 far 0 65 0 - 6.8-9.9 HG2 PRO 97 - HA GLU 414 far 0 93 0 - 6.8-24.5 QG GLU 54 - HA GLU 414 far 0 99 0 - 6.9-19.7 HG3 GLU 67 - HA GLU 414 far 0 90 0 - 7.0-25.8 HG2 PRO 97 - HA TYR 52 far 0 59 0 - 7.1-10.7 HG2 PRO 58 - HA GLU 114 far 0 98 0 - 7.3-10.6 HB VAL 119 - HA TYR 352 far 0 69 0 - 7.6-14.8 HB VAL 119 - HA GLU 114 far 0 100 0 - 7.9-10.5 HB VAL 119 - HA TYR 52 far 0 69 0 - 8.1-10.9 HB2 LEU 89 - HA GLU 114 far 0 100 0 - 8.4-11.5 HG3 GLU 85 - HA GLU 114 far 0 97 0 - 8.8-15.8 HB VAL 119 - HA GLU 414 far 0 100 0 - 9.1-20.6 HB2 LEU 89 - HA TYR 352 far 0 68 0 - 9.8-20.7 HG2 PRO 97 - HA TYR 352 far 0 59 0 - 9.9-15.2 Violated in 0 structures by 0.00 A. Peak 503 from c13no.peaks (2.11, 4.09, 59.29 ppm; 3.09 A): 1 out of 30 assignments used, quality = 1.00: * QB GLU 114 + HA GLU 114 OK 100 100 100 100 2.1-2.3 2.5=100 QB GLN 59 - HA TYR 352 poor 19 68 28 - 1.8-13.5 HG3 PRO 98 - HA GLU 414 far 12 96 13 - 2.3-30.5 HB2 GLU 60 - HA TYR 52 far 6 61 10 - 3.1-8.2 QB GLN 59 - HA GLU 114 far 0 100 0 - 4.0-11.9 QB GLU 67 - HA GLU 414 far 0 99 0 - 4.6-20.7 HB2 GLU 60 - HA TYR 352 far 0 61 0 - 4.8-11.3 HB2 LEU 118 - HA GLU 114 far 0 99 0 - 4.8-7.8 QB GLN 105 - HA GLU 414 far 0 85 0 - 5.0-26.7 HB3 GLN 64 - HA GLU 414 far 0 65 0 - 5.0-22.6 HB3 GLN 64 - HA TYR 52 far 0 38 0 - 5.5-10.4 HB2 PRO 112 - HA TYR 352 far 0 56 0 - 5.7-15.6 HG2 PRO 109 - HA GLU 114 far 0 99 0 - 5.9-7.0 HG3 PRO 97 - HA TYR 52 far 0 59 0 - 6.0-9.6 HB2 PRO 112 - HA TYR 52 far 0 56 0 - 6.4-14.2 QB GLU 85 - HA GLU 114 far 0 98 0 - 6.7-12.4 HB3 GLN 64 - HA TYR 352 far 0 38 0 - 6.7-18.7 HG3 PRO 97 - HA GLU 414 far 0 93 0 - 6.8-23.8 QG GLU 90 - HA GLU 414 far 0 68 0 - 6.9-24.1 HB2 PRO 112 - HA GLU 114 far 0 90 0 - 7.1-8.1 QB GLN 59 - HA TYR 52 far 0 68 0 - 7.3-10.0 QB GLU 67 - HA TYR 352 far 0 65 0 - 7.4-20.1 QB GLU 85 - HA TYR 352 far 0 65 0 - 8.0-21.1 HG3 PRO 97 - HA TYR 352 far 0 59 0 - 8.3-14.0 HB2 GLU 60 - HA GLU 414 far 0 96 0 - 8.4-20.6 QB GLN 59 - HA GLU 414 far 0 100 0 - 8.4-18.0 QB GLU 67 - HA TYR 52 far 0 65 0 - 8.5-13.0 QG GLU 90 - HA GLU 114 far 0 68 0 - 9.2-14.0 HG3 PRO 98 - HA TYR 52 far 0 61 0 - 9.6-15.4 HG2 PRO 109 - HA GLU 414 far 0 99 0 - 9.9-24.4 Violated in 0 structures by 0.00 A. Peak 504 from c13no.peaks (2.39, 4.09, 59.29 ppm; 4.17 A increased from 3.34 A): 1 out of 18 assignments used, quality = 1.00: * HG2 GLU 114 + HA GLU 114 OK 100 100 100 100 3.6-4.1 4.0=100 HB2 PRO 98 - HA GLU 414 far 12 98 13 - 2.5-31.0 QG GLN 105 - HA GLU 414 far 2 97 3 - 3.8-26.5 HG2 GLU 60 - HA TYR 352 far 1 56 3 - 3.9-14.0 HG2 GLU 60 - HA TYR 52 lone 0 56 53 0 2.4-8.9 HB2 PRO 58 - HA TYR 52 far 0 68 0 - 5.1-8.6 HG2 GLN 101 - HA GLU 414 far 0 90 0 - 5.6-24.9 HG2 GLU 81 - HA GLU 114 far 0 65 0 - 5.7-18.2 HB2 PRO 58 - HA TYR 352 far 0 68 0 - 6.3-11.6 HG2 GLU 67 - HA GLU 414 far 0 90 0 - 6.7-25.0 HB2 PRO 58 - HA GLU 114 far 0 100 0 - 7.4-11.3 HG2 GLN 101 - HA TYR 52 far 0 56 0 - 7.6-11.6 HG2 GLU 60 - HA GLU 414 far 0 90 0 - 8.0-21.1 HG2 GLU 67 - HA TYR 52 far 0 56 0 - 8.7-13.4 HB2 PRO 58 - HA GLU 414 far 0 100 0 - 9.0-17.7 QG GLN 105 - HA GLU 114 far 0 97 0 - 9.5-12.9 HG2 GLU 67 - HA TYR 352 far 0 56 0 - 9.7-22.4 HG2 GLU 85 - HA GLU 114 far 0 100 0 - 9.8-15.9 Violated in 0 structures by 0.00 A. Peak 509 from c13no.peaks (4.09, 2.11, 30.97 ppm; 3.33 A): 1 out of 5 assignments used, quality = 1.00: * HA GLU 114 + QB GLU 114 OK 100 100 100 100 2.1-2.3 2.5=100 HA ALA 63 - QB GLU 414 far 0 93 0 - 5.5-18.2 HA GLU 85 - QB GLU 114 far 0 93 0 - 7.4-12.1 HA ALA 63 - QB GLU 114 far 0 93 0 - 7.6-15.7 HA LEU 96 - QB GLU 414 far 0 81 0 - 8.4-20.8 Violated in 0 structures by 0.00 A. Peak 510 from c13no.peaks (2.27, 2.11, 30.97 ppm; 3.06 A): 1 out of 11 assignments used, quality = 1.00: * HG3 GLU 114 + QB GLU 114 OK 100 100 100 100 2.3-2.5 2.5=100 QB GLN 107 - QB GLU 114 far 0 60 0 - 4.3-5.7 HB2 LEU 89 - QB GLU 114 far 0 100 0 - 6.4-9.5 HG3 GLU 85 - QB GLU 114 far 0 97 0 - 7.0-13.3 HG3 GLU 67 - QB GLU 414 far 0 90 0 - 7.5-24.1 HG2 PRO 97 - QB GLU 414 far 0 93 0 - 7.8-22.8 QG GLU 54 - QB GLU 414 far 0 99 0 - 7.8-19.1 HB VAL 119 - QB GLU 114 far 0 100 0 - 8.0-10.4 HB2 GLN 64 - QB GLU 414 far 0 95 0 - 8.0-20.1 HG2 PRO 58 - QB GLU 114 far 0 98 0 - 8.3-10.8 HB VAL 119 - QB GLU 414 far 0 100 0 - 9.5-19.4 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 13 assignments used, quality = 1.00: * HG2 GLU 114 + QB GLU 114 OK 100 100 100 100 2.1-2.3 2.5=100 HB2 PRO 98 - QB GLU 414 far 5 98 5 - 3.4-28.6 QG GLN 105 - QB GLU 414 far 0 97 0 - 4.1-24.1 HG2 GLU 81 - QB GLU 114 far 0 65 0 - 4.5-15.7 HG2 GLN 101 - QB GLU 414 far 0 90 0 - 6.9-23.0 QG GLN 105 - QB GLU 114 far 0 97 0 - 7.3-10.6 HG2 GLU 67 - QB GLU 414 far 0 90 0 - 7.6-23.3 HB2 PRO 58 - QB GLU 114 far 0 100 0 - 8.2-11.1 HG2 GLU 85 - QB GLU 114 far 0 100 0 - 8.2-13.3 HG2 GLN 101 - QB GLU 114 far 0 90 0 - 9.1-14.0 HG2 GLU 60 - QB GLU 414 far 0 90 0 - 9.2-19.5 HG2 GLU 81 - QB GLU 414 far 0 65 0 - 10.0-22.9 HB2 PRO 58 - QB GLU 414 far 0 100 0 - 10.0-17.6 Violated in 0 structures by 0.00 A. Peak 513 from c13no.peaks (3.94, 3.94, 55.53 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ALA 115 + HA ALA 115 OK 100 100 - 100 HA ALA 116 + HA ALA 116 OK 88 88 - 100 Peak 514 from c13no.peaks (1.41, 3.94, 55.53 ppm; 3.10 A): 1 out of 7 assignments used, quality = 1.00: * QB ALA 115 + HA ALA 115 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 115 - HA ALA 116 far 5 95 5 - 3.7-3.9 HG LEU 62 - HA ALA 116 far 0 88 0 - 4.3-6.5 HG LEU 62 - HA ALA 115 far 0 96 0 - 6.1-10.4 QB ALA 55 - HA ALA 416 far 0 56 0 - 8.1-15.9 HG LEU 62 - HA ALA 416 far 0 88 0 - 8.3-12.2 QB ALA 115 - HA ALA 416 far 0 95 0 - 9.5-13.9 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 10 assignments used, quality = 1.00: * HA ALA 115 + QB ALA 115 OK 100 100 100 100 2.1-2.1 2.1=100 HA LEU 89 - QB ALA 115 far 15 100 15 - 2.9-5.8 HA ALA 116 - QB ALA 115 far 0 96 0 - 3.7-3.9 HA GLN 59 - QB ALA 115 far 0 85 0 - 4.9-8.2 QA GLY 106 - QB ALA 115 far 0 92 0 - 6.3-8.5 HA GLN 59 - QB ALA 415 far 0 85 0 - 6.7-14.9 HA LEU 65 - QB ALA 115 far 0 85 0 - 8.6-11.5 HA LEU 89 - QB ALA 415 far 0 100 0 - 9.4-14.7 HA ALA 116 - QB ALA 415 far 0 96 0 - 9.5-13.9 HA GLN 82 - QB ALA 115 far 0 90 0 - 9.6-13.3 Violated in 0 structures by 0.00 A. Peak 516 from c13no.peaks (1.41, 1.41, 18.89 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 115 + QB ALA 115 OK 100 100 - 100 Peak 517 from c13no.peaks (3.92, 3.92, 55.56 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ALA 116 + HA ALA 116 OK 100 100 - 100 HA ALA 115 + HA ALA 115 OK 88 88 - 100 Peak 518 from c13no.peaks (1.25, 3.92, 55.56 ppm; 3.09 A): 1 out of 4 assignments used, quality = 1.00: * QB ALA 116 + HA ALA 116 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 116 - HA ALA 115 far 0 95 0 - 4.9-5.0 QB ALA 116 - HA ALA 416 far 0 100 0 - 8.0-10.6 QB ALA 116 - HA ALA 415 far 0 95 0 - 9.2-14.2 Violated in 0 structures by 0.00 A. Peak 519 from c13no.peaks (3.92, 1.25, 18.25 ppm; 2.89 A): 1 out of 10 assignments used, quality = 1.00: * HA ALA 116 + QB ALA 116 OK 100 100 100 100 2.1-2.1 2.1=100 HD2 PRO 98 - QB ALA 416 far 0 65 0 - 4.1-18.2 HA ALA 115 - QB ALA 116 far 0 96 0 - 4.9-5.0 HA LEU 89 - QB ALA 116 far 0 97 0 - 5.6-6.8 HA LEU 65 - QB ALA 416 far 0 99 0 - 7.2-12.9 HA LEU 89 - QB ALA 416 far 0 97 0 - 7.8-12.9 HA ALA 116 - QB ALA 416 far 0 100 0 - 8.0-10.6 HA LEU 65 - QB ALA 116 far 0 99 0 - 8.3-10.5 HA ALA 115 - QB ALA 416 far 0 96 0 - 9.2-14.2 QA GLY 106 - QB ALA 416 far 0 65 0 - 10.0-19.2 Violated in 0 structures by 0.00 A. Peak 520 from c13no.peaks (1.25, 1.25, 18.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 116 + QB ALA 116 OK 100 100 - 100 Peak 521 from c13no.peaks (4.24, 4.24, 55.12 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ALA 117 + HA ALA 117 OK 100 100 - 100 HA GLU 53 + HA GLU 53 OK 96 96 - 100 Peak 522 from c13no.peaks (1.52, 4.24, 55.12 ppm; 2.83 A): 1 out of 14 assignments used, quality = 1.00: * QB ALA 117 + HA ALA 117 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 63 - HA GLU 353 far 6 62 10 - 1.9-15.4 QB ALA 63 - HA ALA 417 far 5 65 8 - 2.0-15.4 HB2 LEU 96 - HA ALA 417 far 0 78 0 - 4.8-20.8 QB ALA 63 - HA ALA 117 far 0 65 0 - 5.3-13.2 HB2 LEU 96 - HA GLU 53 far 0 75 0 - 5.8-11.4 QB ALA 117 - HA GLU 353 far 0 99 0 - 7.5-15.2 HB3 LEU 68 - HA GLU 353 far 0 97 0 - 7.9-25.9 QB ALA 63 - HA GLU 53 far 0 62 0 - 7.9-12.2 HB2 LEU 96 - HA GLU 353 far 0 75 0 - 8.4-14.7 HB2 LEU 96 - HA ALA 117 far 0 78 0 - 9.4-11.7 HB3 LYS 80 - HA GLU 353 far 0 70 0 - 9.4-31.0 HG3 ARG 70 - HA GLU 353 far 0 97 0 - 9.7-30.7 QB ALA 117 - HA ALA 417 far 0 100 0 - 9.8-16.3 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 18 assignments used, quality = 1.00: * HA ALA 117 + QB ALA 117 OK 100 100 100 100 2.1-2.1 2.1=100 HA GLU 60 - QB ALA 63 poor 12 49 63 38 1.9-4.1 389/2.9=20, 2225=12...(4) HA GLU 53 - QB ALA 363 far 6 61 10 - 1.9-15.4 HA ALA 117 - QB ALA 363 far 5 64 8 - 2.0-15.4 HA GLU 60 - QB ALA 363 far 0 49 0 - 3.2-10.8 HA GLU 60 - QB ALA 417 far 0 87 0 - 4.3-15.8 HA THR 56 - QB ALA 363 far 0 57 0 - 4.6-14.8 HA ALA 117 - QB ALA 63 far 0 64 0 - 5.3-13.2 HA GLU 67 - QB ALA 63 far 0 31 0 - 5.7-7.6 HA GLU 67 - QB ALA 417 far 0 60 0 - 5.9-20.2 HA GLU 60 - QB ALA 117 far 0 87 0 - 6.7-12.9 HA THR 56 - QB ALA 63 far 0 57 0 - 6.8-9.3 HA THR 56 - QB ALA 417 far 0 96 0 - 7.0-19.1 HA GLU 53 - QB ALA 417 far 0 99 0 - 7.5-15.2 HA GLU 53 - QB ALA 63 far 0 61 0 - 7.9-12.2 HA GLU 67 - QB ALA 363 far 0 31 0 - 8.2-16.5 HA THR 56 - QB ALA 117 far 0 96 0 - 8.7-14.8 HA ALA 117 - QB ALA 417 far 0 100 0 - 9.8-16.3 Violated in 0 structures by 0.00 A. Peak 524 from c13no.peaks (1.52, 1.52, 18.31 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB ALA 117 + QB ALA 117 OK 100 100 - 100 QB ALA 63 + QB ALA 63 OK 35 35 - 100 Peak 525 from c13no.peaks (4.19, 4.19, 57.59 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 118 + HA LEU 118 OK 100 100 - 100 Peak 526 from c13no.peaks (2.12, 4.19, 57.59 ppm; 3.70 A): 1 out of 13 assignments used, quality = 1.00: * HB2 LEU 118 + HA LEU 118 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 PRO 98 - HA LEU 418 far 8 85 10 - 3.1-28.2 QB GLU 114 - HA LEU 118 far 0 99 0 - 6.2-7.9 QB GLN 59 - HA LEU 118 far 0 97 0 - 6.4-12.7 HG2 PRO 109 - HA LEU 118 far 0 92 0 - 6.5-8.9 HG3 PRO 97 - HA LEU 418 far 0 81 0 - 6.8-21.3 HB2 GLU 60 - HA LEU 418 far 0 100 0 - 7.7-22.0 HB3 GLN 64 - HA LEU 418 far 0 83 0 - 7.9-24.6 QB GLU 67 - HA LEU 418 far 0 100 0 - 8.3-23.6 QB GLN 105 - HA LEU 418 far 0 68 0 - 8.3-26.5 QG GLU 90 - HA LEU 418 far 0 85 0 - 8.6-26.2 QB GLN 59 - HA LEU 418 far 0 97 0 - 8.6-19.4 QB GLN 105 - HA LEU 118 far 0 68 0 - 9.1-11.1 Violated in 0 structures by 0.00 A. Peak 527 from c13no.peaks (1.47, 4.19, 57.59 ppm; 3.60 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 118 + HA LEU 118 OK 100 100 100 100 2.2-2.9 3.0=100 QB ALA 102 - HA LEU 418 far 0 83 0 - 4.9-24.5 QB ALA 102 - HA LEU 118 far 0 83 0 - 8.7-11.3 Violated in 0 structures by 0.00 A. Peak 528 from c13no.peaks (1.93, 4.19, 57.59 ppm; 3.68 A increased from 3.46 A): 2 out of 8 assignments used, quality = 1.00: * HG LEU 118 + HA LEU 118 OK 100 100 100 100 3.4-3.7 888=81, 2.1/887=77...(9) HG LEU 122 + HA LEU 118 OK 25 100 28 90 3.4-7.4 4004=56, 4017/3.0=47...(5) HB3 ARG 103 - HA LEU 118 far 0 87 0 - 4.5-8.5 HB3 GLU 125 - HA LEU 118 far 0 100 0 - 6.7-15.6 HB3 GLN 101 - HA LEU 418 far 0 90 0 - 7.3-26.5 HB2 LEU 93 - HA LEU 118 far 0 100 0 - 8.4-13.6 HB3 GLU 113 - HA LEU 118 far 0 90 0 - 8.7-11.3 HB2 LEU 93 - HA LEU 418 far 0 100 0 - 9.4-26.0 Violated in 1 structures by 0.00 A. Peak 529 from c13no.peaks (0.93, 4.19, 57.59 ppm; 3.37 A increased from 2.99 A): 1 out of 5 assignments used, quality = 0.79: QD2 LEU 118 + HA LEU 118 OK 79 89 90 99 2.2-3.3 887=89, 2.1/888=52...(10) ! QD1 LEU 118 - HA LEU 118 poor 20 100 20 99 3.5-4.1 2.1/887=68, 4.0=60...(12) QD1 LEU 93 - HA LEU 118 far 0 100 0 - 7.2-10.7 HB3 LEU 96 - HA LEU 118 far 0 96 0 - 8.1-11.1 QD1 LEU 93 - HA LEU 418 far 0 100 0 - 9.2-22.0 Violated in 5 structures by 0.14 A. Peak 530 from c13no.peaks (0.91, 4.19, 57.59 ppm; 3.37 A increased from 2.99 A): 1 out of 7 assignments used, quality = 0.90: * QD2 LEU 118 + HA LEU 118 OK 90 100 90 100 2.2-3.3 887=100, 2.1/888=52...(11) QD1 LEU 118 - HA LEU 118 poor 18 89 20 - 3.5-4.1 QG2 ILE 100 - HA LEU 118 far 0 92 0 - 5.1-6.9 QD1 LEU 93 - HA LEU 118 far 0 83 0 - 7.2-10.7 HB3 LEU 96 - HA LEU 118 far 0 100 0 - 8.1-11.1 QD1 LEU 93 - HA LEU 418 far 0 83 0 - 9.2-22.0 QG2 ILE 100 - HA LEU 418 far 0 92 0 - 9.7-17.6 Violated in 5 structures by 0.14 A. Peak 531 from c13no.peaks (4.19, 2.12, 43.00 ppm; 4.16 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 118 + HB2 LEU 118 OK 100 100 100 100 2.2-3.0 3.0=100 HA ARG 103 - HB2 LEU 118 far 0 97 0 - 5.0-7.9 Violated in 0 structures by 0.00 A. Peak 532 from c13no.peaks (2.12, 2.12, 43.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 118 + HB2 LEU 118 OK 100 100 - 100 Peak 533 from c13no.peaks (1.47, 2.12, 43.00 ppm; 3.54 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 118 + HB2 LEU 118 OK 100 100 100 100 1.8-1.8 1.8=100 QB ALA 102 - HB2 LEU 418 far 0 83 0 - 5.7-24.7 QB ALA 102 - HB2 LEU 118 far 0 83 0 - 7.5-9.9 Violated in 0 structures by 0.00 A. Peak 534 from c13no.peaks (1.93, 2.12, 43.00 ppm; 4.01 A): 2 out of 9 assignments used, quality = 1.00: * HG LEU 118 + HB2 LEU 118 OK 100 100 100 100 2.4-3.0 3.0=100 HG LEU 122 + HB2 LEU 118 OK 22 100 25 88 3.3-8.2 4017/1.8=71, 4004/3.0=52 HB3 ARG 103 - HB2 LEU 118 far 2 87 3 - 2.8-8.5 HB2 LEU 93 - HB2 LEU 118 far 0 100 0 - 7.2-12.5 HB3 GLN 101 - HB2 LEU 418 far 0 90 0 - 7.4-26.9 HB3 GLU 125 - HB2 LEU 118 far 0 100 0 - 7.9-15.4 HB3 GLN 101 - HB2 LEU 118 far 0 90 0 - 8.2-11.7 HB3 GLU 113 - HB2 LEU 118 far 0 90 0 - 9.4-11.6 HB3 GLU 113 - HB2 LEU 418 far 0 90 0 - 9.4-22.5 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 4 assignments used, quality = 1.00: * QD1 LEU 118 + HB2 LEU 118 OK 100 100 100 100 2.1-2.8 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 118 far 0 100 0 - 4.9-9.4 HB3 LEU 96 - HB2 LEU 118 far 0 96 0 - 6.0-10.7 Violated in 0 structures by 0.00 A. Peak 536 from c13no.peaks (0.91, 2.12, 43.00 ppm; 3.44 A): 2 out of 5 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 2.1-2.8 3.1=100 QG2 ILE 100 - HB2 LEU 118 far 7 92 8 - 3.7-7.1 QD1 LEU 93 - HB2 LEU 118 far 0 83 0 - 4.9-9.4 HB3 LEU 96 - HB2 LEU 118 far 0 100 0 - 6.0-10.7 Violated in 0 structures by 0.00 A. Peak 537 from c13no.peaks (4.19, 1.47, 43.00 ppm; 3.99 A): 1 out of 6 assignments used, quality = 1.00: * HA LEU 118 + HB3 LEU 118 OK 100 100 100 100 2.2-2.9 3.0=100 HA ARG 103 - HB3 LEU 118 far 2 97 3 - 4.4-8.5 HA2 GLY 57 - HB3 LEU 118 far 0 90 0 - 9.8-14.8 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 19 assignments used, quality = 1.00: * HB2 LEU 118 + HB3 LEU 118 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 MET 83 -?HB3 LEU 73 far 3 26 13 - 3.6-5.4 HG2 PRO 109 - HB3 LEU 118 far 0 92 0 - 4.4-7.3 HG3 PRO 98 - HB3 LEU 418 far 0 85 0 - 5.7-27.4 QB GLU 114 - HB3 LEU 118 far 0 99 0 - 5.7-7.7 QB GLN 105 - HB3 LEU 118 far 0 68 0 - 6.8-8.8 QB GLN 59 - HB3 LEU 118 far 0 97 0 - 7.5-13.6 QB GLN 59 - HB3 LEU 418 far 0 97 0 - 8.1-20.7 HG3 PRO 97 - HB3 LEU 418 far 0 81 0 - 8.2-20.9 HB2 GLU 60 - HB3 LEU 418 far 0 100 0 - 8.3-21.9 HB3 GLN 64 - HB3 LEU 418 far 0 83 0 - 9.4-25.5 QB GLN 105 - HB3 LEU 418 far 0 68 0 - 9.5-25.1 QB GLU 67 - HB3 LEU 418 far 0 100 0 - 9.8-23.6 Violated in 0 structures by 0.00 A. Peak 539 from c13no.peaks (1.47, 1.47, 43.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 118 + HB3 LEU 118 OK 100 100 - 100 Peak 540 from c13no.peaks (1.93, 1.47, 43.00 ppm; 3.93 A): 2 out of 13 assignments used, quality = 1.00: * HG LEU 118 + HB3 LEU 118 OK 100 100 100 100 2.5-3.0 3.0=100 HG LEU 122 + HB3 LEU 118 OK 28 100 33 86 3.0-7.7 4017=63, 4004/3.0=50...(4) HB3 ARG 103 - HB3 LEU 118 far 9 87 10 - 2.2-7.2 HB2 LEU 93 - HB3 LEU 118 far 0 100 0 - 6.7-11.7 HB3 GLU 125 - HB3 LEU 118 far 0 100 0 - 8.0-14.9 HB3 GLN 101 - HB3 LEU 118 far 0 90 0 - 8.1-11.7 HB3 GLU 113 - HB3 LEU 418 far 0 90 0 - 8.6-23.4 HB3 GLN 101 - HB3 LEU 418 far 0 90 0 - 8.8-25.3 HB3 GLU 113 - HB3 LEU 118 far 0 90 0 - 9.3-11.7 Violated in 0 structures by 0.00 A. Peak 541 from c13no.peaks (0.93, 1.47, 43.00 ppm; 3.27 A): 2 out of 6 assignments used, quality = 1.00: * QD1 LEU 118 + HB3 LEU 118 OK 100 100 100 100 1.9-2.6 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 118 far 0 100 0 - 5.8-9.0 HB3 LEU 96 - HB3 LEU 118 far 0 96 0 - 7.0-10.8 Violated in 0 structures by 0.00 A. Peak 542 from c13no.peaks (0.91, 1.47, 43.00 ppm; 3.27 A): 2 out of 10 assignments used, quality = 1.00: * QD2 LEU 118 + HB3 LEU 118 OK 100 100 100 100 2.1-3.2 3.1=100 QD1 LEU 118 + HB3 LEU 118 OK 89 89 100 100 1.9-2.6 3.1=100 QG2 ILE 100 - HB3 LEU 118 far 0 92 0 - 3.9-6.7 QD1 LEU 93 - HB3 LEU 118 far 0 83 0 - 5.8-9.0 HB3 LEU 96 - HB3 LEU 118 far 0 100 0 - 7.0-10.8 Violated in 0 structures by 0.00 A. Peak 543 from c13no.peaks (3.49, 3.49, 67.15 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA VAL 119 + HA VAL 119 OK 100 100 - 100 Peak 544 from c13no.peaks (2.27, 3.49, 67.15 ppm; 3.98 A): 1 out of 9 assignments used, quality = 1.00: * HB VAL 119 + HA VAL 119 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 PRO 58 - HA VAL 119 far 10 98 10 - 4.0-6.2 QB GLN 107 - HA VAL 119 far 0 60 0 - 4.9-7.8 QG GLU 54 - HA VAL 419 far 0 99 0 - 5.8-14.3 HG2 PRO 97 - HA VAL 119 far 0 93 0 - 6.1-8.8 QG GLU 54 - HA VAL 119 far 0 99 0 - 6.3-10.4 HG2 PRO 97 - HA VAL 419 far 0 93 0 - 8.7-18.6 HG3 GLU 114 - HA VAL 119 far 0 100 0 - 9.7-12.4 HG3 GLU 114 - HA VAL 419 far 0 100 0 - 9.9-23.4 Violated in 0 structures by 0.00 A. Peak 545 from c13no.peaks (1.09, 3.49, 67.15 ppm; 3.33 A): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 119 + HA VAL 119 OK 100 100 100 100 2.1-3.1 3.2=100 Violated in 0 structures by 0.00 A. Peak 546 from c13no.peaks (0.98, 3.49, 67.15 ppm; 3.30 A): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 119 + HA VAL 119 OK 100 100 100 100 2.1-3.2 3.2=100 Violated in 0 structures by 0.00 A. Peak 547 from c13no.peaks (3.49, 2.27, 32.13 ppm; 4.24 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 119 + HB VAL 119 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 548 from c13no.peaks (2.27, 2.27, 32.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB VAL 119 + HB VAL 119 OK 100 100 - 100 Peak 549 from c13no.peaks (1.09, 2.27, 32.13 ppm; 3.33 A): 1 out of 3 assignments used, quality = 1.00: * QG1 VAL 119 + HB VAL 119 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 VAL 88 - HB VAL 419 far 0 87 0 - 9.9-16.5 QG1 VAL 119 - HB VAL 419 far 0 100 0 - 9.9-13.2 Violated in 0 structures by 0.00 A. Peak 550 from c13no.peaks (0.98, 2.27, 32.13 ppm; 3.26 A): 1 out of 2 assignments used, quality = 1.00: * QG2 VAL 119 + HB VAL 119 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 VAL 119 - HB VAL 419 far 0 100 0 - 8.7-12.5 Violated in 0 structures by 0.00 A. Peak 551 from c13no.peaks (4.56, 4.56, 57.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASP 120 + HA ASP 120 OK 100 100 - 100 Peak 552 from c13no.peaks (2.80, 4.56, 57.40 ppm; 3.32 A): 1 out of 4 assignments used, quality = 1.00: * HB2 ASP 120 + HA ASP 120 OK 100 100 100 100 2.4-3.0 3.0=100 QB TYR 52 - HA ASP 420 far 0 83 0 - 4.8-12.3 QB TYR 52 - HA ASP 120 far 0 83 0 - 8.3-10.4 HB2 ASP 120 - HA ASP 420 far 0 100 0 - 9.4-16.9 Violated in 0 structures by 0.00 A. Peak 553 from c13no.peaks (2.72, 4.56, 57.40 ppm; 3.63 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ASP 120 + HA ASP 120 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 GLN 64 - HA ASP 420 far 0 99 0 - 6.0-21.0 HB3 ASP 120 - HA ASP 420 far 0 100 0 - 9.2-17.1 Violated in 0 structures by 0.00 A. Peak 554 from c13no.peaks (4.56, 2.80, 41.55 ppm; 3.35 A): 1 out of 3 assignments used, quality = 1.00: * HA ASP 120 + HB2 ASP 120 OK 100 100 100 100 2.4-3.0 3.0=100 HA GLU 125 - HB2 ASP 120 far 0 68 0 - 6.9-14.5 HA ASP 120 - HB2 ASP 420 far 0 100 0 - 9.4-16.9 Violated in 0 structures by 0.00 A. Peak 555 from c13no.peaks (2.80, 2.80, 41.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 120 + HB2 ASP 120 OK 100 100 - 100 Peak 556 from c13no.peaks (2.72, 2.80, 41.55 ppm; 2.41 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ASP 120 + HB2 ASP 120 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLN 64 - HB2 ASP 420 far 0 99 0 - 3.9-20.1 HG2 GLN 64 - HB2 ASP 120 far 0 99 0 - 9.3-17.2 Violated in 0 structures by 0.00 A. Peak 557 from c13no.peaks (4.56, 2.72, 41.55 ppm; 3.30 A): 1 out of 4 assignments used, quality = 1.00: * HA ASP 120 + HB3 ASP 120 OK 100 100 100 100 2.2-3.0 3.0=100 HA GLU 125 - HB3 ASP 120 far 0 68 0 - 6.6-14.7 HA ASP 120 - HB3 ASP 420 far 0 100 0 - 9.2-17.1 HA GLU 125 - HB3 ASP 420 far 0 68 0 - 9.3-26.7 Violated in 0 structures by 0.00 A. Peak 558 from c13no.peaks (2.80, 2.72, 41.55 ppm; 2.40 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ASP 120 + HB3 ASP 120 OK 100 100 100 100 1.8-1.8 1.8=100 QB TYR 52 - HB3 ASP 420 far 0 83 0 - 3.6-14.5 QB TYR 52 - HB3 ASP 120 far 0 83 0 - 9.6-12.0 Violated in 0 structures by 0.00 A. Peak 559 from c13no.peaks (2.72, 2.72, 41.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 120 + HB3 ASP 120 OK 100 100 - 100 Peak 561 from c13no.peaks (4.31, 4.31, 56.18 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 122 + HA LEU 122 OK 100 100 - 100 Peak 562 from c13no.peaks (1.85, 4.31, 56.18 ppm; 3.06 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LEU 122 + HA LEU 122 OK 100 100 100 100 2.5-3.0 3.0=100 HG2 ARG 103 - HA LEU 122 far 0 92 0 - 3.9-6.7 HG2 ARG 123 - HA LEU 122 far 0 68 0 - 4.7-7.0 HG LEU 96 - HA LEU 122 far 0 68 0 - 8.0-12.9 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 = 1.00: * HG LEU 122 + HA LEU 122 OK 100 100 100 100 2.5-3.8 1324/2.9=70, 4.3=70...(17) HB3 GLU 125 - HA LEU 122 poor 20 100 20 - 2.6-10.1 HB3 ARG 103 - HA LEU 122 far 13 87 15 - 3.7-6.6 HG LEU 118 - HA LEU 122 far 0 100 0 - 8.3-10.4 HB3 GLU 113 - HA LEU 422 far 0 90 0 - 8.5-25.8 Violated in 1 structures by 0.02 A. Peak 564 from c13no.peaks (0.87, 4.31, 56.18 ppm; 3.38 A increased from 2.84 A): 2 out of 5 assignments used, quality = 1.00: QD2 LEU 122 + HA LEU 122 OK 100 100 100 100 2.2-3.4 934=66, 2.1/563=56...(18) * QD1 LEU 122 + HA LEU 122 OK 52 100 53 100 1.8-4.1 4014/3.0=66, 3.9=64...(18) QD1 ILE 100 - HA LEU 122 far 0 97 0 - 4.8-7.8 QQG VAL 104 - HA LEU 122 far 0 100 0 - 5.2-7.4 QD1 ILE 100 - HA LEU 422 far 0 97 0 - 9.5-16.4 Violated in 0 structures by 0.00 A. Peak 565 from c13no.peaks (0.87, 4.31, 56.18 ppm; 3.38 A increased from 2.84 A): 2 out of 5 assignments used, quality = 1.00: * QD2 LEU 122 + HA LEU 122 OK 100 100 100 100 2.2-3.4 934=66, 2.1/563=56...(18) QD1 LEU 122 + HA LEU 122 OK 52 100 53 100 1.8-4.1 4014/3.0=66, 3.9=64...(18) QD1 ILE 100 - HA LEU 122 far 0 96 0 - 4.8-7.8 QQG VAL 104 - HA LEU 122 far 0 100 0 - 5.2-7.4 QD1 ILE 100 - HA LEU 422 far 0 96 0 - 9.5-16.4 Violated in 0 structures by 0.00 A. Peak 566 from c13no.peaks (4.31, 1.85, 42.42 ppm; 3.64 A): 2 out of 4 assignments used, quality = 1.00: * HA LEU 122 + HB2 LEU 122 OK 100 100 100 100 2.5-3.0 3.0=100 HA ARG 123 + HB2 LEU 122 OK 27 90 33 91 4.0-5.6 2.9/1884=42, ~1881=28...(12) HB THR 56 - HB2 LEU 422 far 0 83 0 - 6.2-25.8 HA GLN 107 - HB2 LEU 122 far 0 89 0 - 7.2-10.7 Violated in 0 structures by 0.00 A. Peak 567 from c13no.peaks (1.85, 1.85, 42.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 122 + HB2 LEU 122 OK 100 100 - 100 Peak 568 from c13no.peaks (1.93, 1.85, 42.42 ppm; 3.41 A): 2 out of 7 assignments used, quality = 1.00: * HG LEU 122 + HB2 LEU 122 OK 100 100 100 100 2.2-2.7 3.0=100 HB3 ARG 103 + HB2 LEU 122 OK 25 87 38 77 2.5-5.8 3556/3.1=18, 4000/1.8=15...(17) HB3 GLU 125 - HB2 LEU 122 far 0 100 0 - 4.8-10.5 HG LEU 118 - HB2 LEU 122 far 0 100 0 - 6.2-8.5 HB3 GLU 113 - HB2 LEU 422 far 0 90 0 - 7.3-23.8 HB3 GLN 101 - HB2 LEU 122 far 0 90 0 - 8.5-10.7 HB2 LEU 93 - HB2 LEU 122 far 0 100 0 - 9.1-14.0 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 1.9-2.2 3.1=100 QD2 LEU 122 + HB2 LEU 122 OK 100 100 100 100 3.0-3.2 3.1=100 QQG VAL 104 - HB2 LEU 122 far 15 100 15 - 3.1-5.3 QD1 ILE 100 - HB2 LEU 122 far 5 97 5 - 2.5-6.4 QD1 ILE 100 - HB2 LEU 422 far 0 97 0 - 8.9-15.2 Violated in 0 structures by 0.00 A. Peak 570 from c13no.peaks (0.87, 1.85, 42.42 ppm; 3.11 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 122 + HB2 LEU 122 OK 100 100 100 100 1.9-2.2 3.1=100 * QD2 LEU 122 + HB2 LEU 122 OK 100 100 100 100 3.0-3.2 3.1=100 QQG VAL 104 - HB2 LEU 122 far 15 100 15 - 3.1-5.3 QD1 ILE 100 - HB2 LEU 122 far 5 96 5 - 2.5-6.4 QD1 ILE 100 - HB2 LEU 422 far 0 96 0 - 8.9-15.2 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 5 assignments used, quality = 1.00: * HB2 ARG 124 + HA ARG 124 OK 100 100 100 100 2.2-2.9 3.0=100 HB3 ARG 103 - HA ARG 124 far 0 85 0 - 5.2-11.8 HB3 GLU 113 - HA ARG 424 far 0 81 0 - 7.1-28.8 HB3 PRO 109 - HA ARG 424 far 0 97 0 - 9.1-29.3 HG LEU 96 - HA ARG 124 far 0 76 0 - 9.8-16.5 Violated in 0 structures by 0.00 A. Peak 573 from c13no.peaks (1.68, 4.37, 56.29 ppm; 3.33 A): 1 out of 2 assignments 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...(8) QG ARG 124 - HA ARG 424 far 0 100 0 - 8.5-25.3 Violated in 1 structures by 0.00 A. Peak 574 from c13no.peaks (3.22, 4.37, 56.29 ppm; 4.41 A): 1 out of 4 assignments used, quality = 1.00: * QD ARG 124 + HA ARG 124 OK 100 100 100 100 3.1-4.3 1247=100, 2.1/573=94...(7) QD ARG 103 - HA ARG 124 far 8 76 10 - 3.7-10.4 QD ARG 124 - HA ARG 424 far 0 100 0 - 7.4-25.9 HD3 PRO 97 - HA ARG 124 far 0 92 0 - 8.6-14.1 Violated in 0 structures by 0.00 A. Peak 575 from c13no.peaks (4.37, 1.90, 31.47 ppm; 3.51 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 124 + HB2 ARG 124 OK 100 100 100 100 2.2-2.9 3.0=100 HA ARG 124 - HB3 ARG 103 far 0 46 0 - 5.2-11.8 Violated in 0 structures by 0.00 A. Peak 576 from c13no.peaks (1.90, 1.90, 31.47 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 ARG 124 + HB2 ARG 124 OK 100 100 - 100 HB3 ARG 103 + HB3 ARG 103 OK 33 33 - 100 Peak 577 from c13no.peaks (1.68, 1.90, 31.47 ppm; 2.63 A): 1 out of 3 assignments used, quality = 1.00: * QG ARG 124 + HB2 ARG 124 OK 100 100 100 100 2.1-2.5 2.5=100 QG ARG 124 - HB3 ARG 103 far 0 46 0 - 5.3-11.6 QG ARG 124 - HB2 ARG 424 far 0 100 0 - 8.7-23.8 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 7 assignments used, quality = 1.00: * QD ARG 124 + HB2 ARG 124 OK 100 100 100 100 2.0-2.9 3.1=100 QD ARG 103 + HB3 ARG 103 OK 29 29 100 100 1.9-3.4 3.4=100 QD ARG 103 - HB2 ARG 124 far 2 76 3 - 3.7-11.9 QD ARG 124 - HB3 ARG 103 far 0 46 0 - 5.5-12.3 HD3 PRO 97 - HB3 ARG 103 far 0 38 0 - 7.0-10.8 QD ARG 124 - HB2 ARG 424 far 0 100 0 - 8.0-25.0 HD3 PRO 97 - HB2 ARG 124 far 0 92 0 - 8.2-15.4 Violated in 0 structures by 0.00 A. Peak 579 from c13no.peaks (4.44, 4.44, 63.95 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 126 + HA PRO 126 OK 100 100 - 100 Peak 580 from c13no.peaks (2.31, 4.44, 63.95 ppm; 3.33 A): 1 out of 4 assignments used, quality = 1.00: * HB2 PRO 126 + HA PRO 126 OK 100 100 100 100 2.7-2.7 2.3=100 QG GLU 125 - HA PRO 126 far 2 99 3 - 3.9-6.3 QG GLU 99 - HA PRO 126 far 2 68 3 - 2.9-15.2 HG2 PRO 97 - HA PRO 126 far 0 63 0 - 6.6-18.6 Violated in 0 structures by 0.00 A. Peak 582 from c13no.peaks (3.82, 4.44, 63.95 ppm; 4.16 A): 1 out of 7 assignments used, quality = 1.00: * HD2 PRO 126 + HA PRO 126 OK 100 100 100 100 3.6-4.1 3.6=100 QA GLY 128 - HA PRO 126 far 2 90 3 - 4.8-7.5 HA GLU 54 - HA PRO 126 far 0 98 0 - 7.2-18.8 HD3 PRO 98 - HA PRO 126 far 0 95 0 - 7.6-21.8 QA GLY 128 - HA PRO 426 far 0 90 0 - 8.4-34.4 HD2 PRO 97 - HA PRO 126 far 0 100 0 - 8.8-20.1 HA GLU 54 - HA PRO 426 far 0 98 0 - 9.5-26.4 Violated in 0 structures by 0.00 A. Peak 583 from c13no.peaks (4.44, 2.31, 32.16 ppm; 3.56 A): 1 out of 3 assignments used, quality = 1.00: * HA PRO 126 + HB2 PRO 126 OK 100 100 100 100 2.7-2.7 2.3=100 HA PHE 47 - HB VAL 388 far 0 90 0 - 6.0-21.1 HA PHE 47 - HB VAL 88 far 0 90 0 - 6.6-10.3 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 11 assignments used, quality = 1.00: * QG PRO 126 + HB2 PRO 126 OK 100 100 100 100 2.2-2.2 2.2=100 HB2 PRO 112 - HB VAL 88 far 0 49 0 - 4.0-7.8 QB GLU 99 - HB2 PRO 126 far 0 78 0 - 4.3-17.2 HB2 GLU 125 - HB2 PRO 126 far 0 98 0 - 5.2-7.6 HG LEU 68 - HB VAL 88 far 0 54 0 - 6.2-11.3 HG3 GLN 101 - HB VAL 388 far 0 82 0 - 7.0-23.4 HG LEU 68 - HB VAL 388 far 0 54 0 - 7.4-21.9 HB2 GLN 101 - HB VAL 388 far 0 88 0 - 8.3-25.0 HB2 PRO 112 - HB VAL 388 far 0 49 0 - 8.3-13.5 QB PRO 75 - HB VAL 88 far 0 71 0 - 9.0-10.8 QB GLN 105 - HB2 PRO 126 far 0 65 0 - 9.3-21.1 Violated in 0 structures by 0.00 A. Peak 586 from c13no.peaks (3.82, 2.31, 32.16 ppm; 4.23 A increased from 3.76 A): 3 out of 16 assignments used, quality = 1.00: * HD2 PRO 126 + HB2 PRO 126 OK 100 100 100 100 3.9-4.0 3.0=100 HA ARG 66 + HB VAL 88 OK 48 68 70 100 2.4-5.5 2429/2.1=70, ~2425=46...(20) HD3 PRO 112 + HB VAL 88 OK 28 80 35 99 2.0-7.1 ~3149=52, ~3789=44...(14) QA GLY 128 - HB2 PRO 126 far 11 90 13 - 3.9-6.7 HA GLU 81 - HB VAL 88 far 0 88 0 - 5.7-8.2 HA GLU 113 - HB VAL 88 far 0 64 0 - 5.9-11.0 HA ARG 48 - HB VAL 88 far 0 86 0 - 5.9-10.4 HD2 PRO 97 - HB VAL 388 far 0 93 0 - 6.0-22.5 HA ARG 48 - HB VAL 388 far 0 86 0 - 6.3-22.3 HA GLU 113 - HB VAL 388 far 0 64 0 - 6.6-16.9 HD3 PRO 98 - HB VAL 388 far 0 85 0 - 7.8-27.9 HA2 GLY 110 - HB VAL 88 far 0 93 0 - 7.8-12.9 HA GLU 54 - HB2 PRO 126 far 0 98 0 - 8.9-20.8 HD3 PRO 98 - HB2 PRO 126 far 0 95 0 - 8.9-23.3 HA GLU 81 - HB VAL 388 far 0 88 0 - 9.0-19.8 QA GLY 128 - HB2 PRO 426 far 0 90 0 - 9.1-35.1 Violated in 0 structures by 0.00 A. Peak 587 from c13no.peaks (3.97, 3.97, 45.56 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QA GLY 127 + QA GLY 127 OK 100 100 - 100 Peak 605 from c13no.peaks (1.09, 1.09, 24.72 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 119 + QG1 VAL 119 OK 100 100 - 100 Peak 606 from c13no.peaks (2.27, 1.09, 24.72 ppm; 2.93 A): 2 out of 14 assignments used, quality = 1.00: * HB VAL 119 + QG1 VAL 119 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 PRO 58 + QG1 VAL 119 OK 33 98 35 96 1.9-4.1 1755/2.1=29, 2.3/2139=28...(17) QB GLN 107 - QG1 VAL 119 far 0 60 0 - 4.5-6.4 QG GLU 54 - QG1 VAL 419 far 0 99 0 - 4.7-12.5 HG2 PRO 97 - QG1 VAL 119 far 0 93 0 - 5.1-6.8 QG GLU 54 - QG1 VAL 119 far 0 99 0 - 5.6-8.8 HG3 GLU 114 - QG1 VAL 119 far 0 100 0 - 6.3-9.5 HG2 PRO 97 - QG1 VAL 419 far 0 93 0 - 6.4-15.8 HG2 PRO 58 - QG1 VAL 419 far 0 98 0 - 7.0-13.7 HB2 GLN 64 - QG1 VAL 419 far 0 95 0 - 7.8-16.6 HB2 LEU 89 - QG1 VAL 119 far 0 100 0 - 8.3-11.6 HG3 GLU 114 - QG1 VAL 419 far 0 100 0 - 9.3-17.8 HB VAL 119 - QG1 VAL 419 far 0 100 0 - 9.9-13.2 HB2 GLN 64 - QG1 VAL 119 far 0 95 0 - 9.9-12.6 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 11 assignments used, quality = 1.00: * HB ILE 100 + QG2 ILE 100 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 ARG 103 - QG2 ILE 100 far 4 87 5 - 3.2-5.4 HG2 ARG 123 - QG2 ILE 100 far 2 99 3 - 3.0-7.1 HG3 PRO 112 - QG2 ILE 400 far 0 99 0 - 5.1-17.0 HB3 ARG 124 - QG2 ILE 100 far 0 90 0 - 6.1-9.7 HB3 GLU 53 - QG2 ILE 400 far 0 73 0 - 7.3-14.9 HG3 PRO 112 - QG2 ILE 100 far 0 99 0 - 7.4-13.3 HB3 GLU 53 - QG2 ILE 100 far 0 73 0 - 7.5-10.8 HG2 ARG 123 - QG2 ILE 400 far 0 99 0 - 8.1-14.3 HB ILE 100 - QG2 ILE 400 far 0 100 0 - 8.8-13.7 HG2 GLN 91 - QG2 ILE 100 far 0 76 0 - 9.2-12.9 Violated in 0 structures by 0.00 A. Peak 627 from c13no.peaks (1.81, 1.58, 28.28 ppm; 3.25 A): 1 out of 9 assignments used, quality = 1.00: * HB ILE 100 + HG12 ILE 100 OK 100 100 100 100 2.2-3.0 2.9=100 HG2 ARG 123 - HG12 ILE 100 far 15 99 15 - 1.9-8.4 HG2 ARG 103 - HG12 ILE 100 far 0 87 0 - 4.0-7.1 HG3 PRO 112 - HG12 ILE 400 far 0 99 0 - 4.1-23.0 HB3 GLU 53 - HG12 ILE 100 far 0 73 0 - 6.1-12.5 HB3 ARG 124 - HG12 ILE 100 far 0 90 0 - 6.5-12.0 HB3 GLU 53 - HG12 ILE 400 far 0 73 0 - 7.8-19.2 HG2 ARG 123 - HG12 ILE 400 far 0 99 0 - 8.9-17.0 HB ILE 100 - HG12 ILE 400 far 0 100 0 - 10.0-16.4 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 8 assignments used, quality = 1.00: * HB ILE 100 + HG13 ILE 100 OK 100 100 100 100 2.4-3.0 2.9=100 HG2 ARG 123 - HG13 ILE 100 far 12 99 13 - 1.9-7.5 HG2 ARG 103 - HG13 ILE 100 far 2 87 3 - 3.9-6.1 HB3 ARG 124 - HG13 ILE 100 far 0 90 0 - 5.1-11.5 HG3 PRO 112 - HG13 ILE 400 far 0 99 0 - 5.5-23.3 HB3 GLU 53 - HG13 ILE 100 far 0 73 0 - 7.1-13.4 HG2 ARG 123 - HG13 ILE 400 far 0 99 0 - 7.4-16.6 HB3 GLU 53 - HG13 ILE 400 far 0 73 0 - 7.4-19.1 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 12 assignments used, quality = 1.00: * HB ILE 100 + QD1 ILE 100 OK 100 100 100 100 2.1-2.6 3.2=92, 3.0/2732=37...(17) HG2 ARG 123 - QD1 ILE 100 poor 14 99 25 58 1.9-5.4 2.5/2729=39, 4.0/3484=17...(6) HG3 PRO 112 - QD1 ILE 400 far 2 99 3 - 3.0-17.8 HB3 ARG 124 - QD1 ILE 100 far 0 90 0 - 4.9-9.4 HG2 ARG 103 - QD1 ILE 100 far 0 87 0 - 5.2-6.7 HB3 GLU 53 - QD1 ILE 400 far 0 73 0 - 5.3-14.1 HB3 GLU 53 - QD1 ILE 100 far 0 73 0 - 5.8-9.3 HG2 ARG 123 - QD1 ILE 400 far 0 99 0 - 6.1-12.2 HB ILE 100 - QD1 ILE 400 far 0 100 0 - 7.3-12.1 HG3 PRO 112 - QD1 ILE 100 far 0 99 0 - 8.9-14.6 HB3 ARG 124 - QD1 ILE 400 far 0 90 0 - 9.5-16.9 HG2 GLN 91 - QD1 ILE 100 far 0 76 0 - 9.5-14.0 Violated in 0 structures by 0.00 A. Peak 635 from c13no.peaks (0.91, 3.72, 67.96 ppm; 3.51 A): 1 out of 12 assignments used, quality = 1.00: * QG1 VAL 88 + HA VAL 88 OK 100 100 100 100 2.0-2.7 3.2=100 QD2 LEU 86 - HA VAL 88 far 0 89 0 - 6.0-8.2 QG1 VAL 88 - HA VAL 388 far 0 100 0 - 6.5-11.5 QD1 LEU 93 - HA VAL 88 far 0 63 0 - 7.1-9.3 HB3 LEU 96 - HA VAL 388 far 0 95 0 - 8.1-20.4 QD1 ILE 100 - HA VAL 388 far 0 65 0 - 8.9-17.2 HB3 LEU 96 - HA VAL 88 far 0 95 0 - 9.0-14.2 QD1 LEU 118 - HA VAL 88 far 0 71 0 - 9.7-12.6 QD2 LEU 118 - HA VAL 88 far 0 99 0 - 9.8-13.9 QD1 LEU 93 - HA VAL 388 far 0 63 0 - 9.8-16.5 QG2 ILE 100 - HA VAL 388 far 0 99 0 - 9.9-16.9 Violated in 0 structures by 0.00 A. Peak 638 from c13no.peaks (0.91, 0.91, 21.81 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG1 VAL 88 + QG1 VAL 88 OK 100 100 - 100 QG1 VAL 77 + QG1 VAL 77 OK 100 100 - 100 Peak 640 from c13no.peaks (1.11, 1.11, 24.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 88 + QG2 VAL 88 OK 100 100 - 100 Peak 648 from c13no.peaks (2.87, 2.87, 31.29 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 HIS 51 + HB3 HIS 51 OK 100 100 - 100 Peak 651 from c13no.peaks (2.87, 4.72, 54.22 ppm; 5.50 A): 1 out of 3 assignments used, quality = 1.00: * HB3 HIS 51 + HA HIS 51 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 CYS 49 - HA HIS 51 far 0 98 0 - 6.9-8.7 HB3 HIS 51 - HA HIS 351 far 0 100 0 - 9.1-20.8 Violated in 0 structures by 0.00 A. Peak 655 from c13no.peaks (2.38, 2.38, 34.43 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 GLN 101 + HG2 GLN 101 OK 100 100 - 100 QG GLN 105 + QG GLN 105 OK 43 43 - 100 Peak 656 from c13no.peaks (3.56, 2.38, 34.43 ppm; 3.58 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 101 + HG2 GLN 101 OK 100 100 100 100 2.2-3.8 434=97, 4089/1.8=68...(26) HA GLN 101 - QG GLN 105 far 7 71 10 - 3.1-5.3 Violated in 6 structures by 0.05 A. Peak 665 from c13no.peaks (3.24, 3.24, 43.81 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD ARG 103 + QD ARG 103 OK 100 100 - 100 QD ARG 46 + QD ARG 46 OK 93 93 - 100 Peak 666 from c13no.peaks (1.83, 1.83, 27.63 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 ARG 103 + HG2 ARG 103 OK 100 100 - 100 HG2 ARG 123 + HG2 ARG 123 OK 91 91 - 100 HG LEU 86 + HG LEU 86 OK 36 36 - 100 Peak 667 from c13no.peaks (0.88, 0.88, 20.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 77 + QG2 VAL 77 OK 100 100 - 100 Peak 668 from c13no.peaks (0.90, 0.90, 21.81 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG1 VAL 77 + QG1 VAL 77 OK 100 100 - 100 QG1 VAL 88 + QG1 VAL 88 OK 100 100 - 100 Peak 670 from c13no.peaks (4.42, 0.88, 20.20 ppm; 3.20 A): 1 out of 3 assignments used, quality = 1.00: * HA VAL 77 + QG2 VAL 77 OK 100 100 100 100 2.9-3.1 3.2=100 HA SER 79 - QG2 VAL 77 far 0 83 0 - 6.1-6.7 HB2 SER 79 - QG2 VAL 77 far 0 83 0 - 7.1-8.1 Violated in 0 structures by 0.00 A. Peak 672 from c13no.peaks (4.42, 0.90, 21.81 ppm; 2.98 A): 1 out of 7 assignments used, quality = 0.96: * HA VAL 77 + QG1 VAL 77 OK 96 100 100 96 2.1-3.0 3.2=81, 3.0/2763=36...(9) HA PHE 47 - QG1 VAL 388 far 0 100 0 - 5.0-15.9 HA SER 79 - QG1 VAL 77 far 0 83 0 - 6.1-8.2 HA PHE 47 - QG1 VAL 88 far 0 100 0 - 6.2-8.5 HB2 SER 79 - QG1 VAL 77 far 0 83 0 - 6.4-9.9 HA3 GLY 57 - QG1 VAL 388 far 0 100 0 - 9.5-15.8 HB2 SER 79 - QG1 VAL 88 far 0 82 0 - 9.8-11.8 Violated in 0 structures by 0.00 A. Peak 676 from c13no.peaks (3.72, 1.11, 24.39 ppm; 3.36 A increased from 3.16 A): 1 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 far 0 100 0 - 6.9-13.7 Violated in 0 structures by 0.00 A. Peak 677 from c13no.peaks (3.72, 0.91, 21.81 ppm; 3.35 A): 1 out of 3 assignments used, quality = 1.00: * HA VAL 88 + QG1 VAL 88 OK 100 100 100 100 2.0-2.7 3.2=100 HA VAL 88 - QG1 VAL 388 far 0 100 0 - 6.5-11.5 HD3 PRO 40 - QG1 VAL 77 far 0 80 0 - 7.9-10.1 Violated in 0 structures by 0.00 A. Peak 681 from c13no.peaks (3.80, 0.87, 22.46 ppm; 3.06 A): 1 out of 17 assignments used, quality = 1.00: * HA VAL 104 + QQG VAL 104 OK 100 100 100 100 1.9-2.5 2.3=100 HA GLU 113 - QQG VAL 404 far 2 100 3 - 3.5-15.4 HD2 PRO 97 - QQG VAL 104 far 0 81 0 - 4.8-7.2 HA3 GLY 94 - QQG VAL 104 far 0 98 0 - 4.9-7.0 HD3 PRO 112 - QQG VAL 104 far 0 98 0 - 5.3-9.3 HA2 GLY 110 - QQG VAL 104 far 0 78 0 - 5.6-8.4 HA GLU 113 - QQG VAL 104 far 0 100 0 - 5.8-8.2 HD3 PRO 58 - QQG VAL 404 far 0 87 0 - 6.0-15.4 HD3 PRO 58 - QQG VAL 104 far 0 87 0 - 6.2-8.4 HA3 GLY 94 - QQG VAL 404 far 0 98 0 - 6.6-16.7 HD2 PRO 97 - QQG VAL 404 far 0 81 0 - 7.2-14.0 HA LEU 62 - QQG VAL 104 far 0 90 0 - 7.3-9.8 HA LYS 80 - QQG VAL 404 far 0 99 0 - 8.0-21.0 HD3 PRO 112 - QQG VAL 404 far 0 98 0 - 8.1-15.5 HD2 PRO 126 - QQG VAL 104 far 0 71 0 - 8.2-12.3 HA LEU 62 - QQG VAL 404 far 0 90 0 - 8.6-13.0 HA ARG 66 - QQG VAL 404 far 0 100 0 - 9.6-16.3 Violated in 0 structures by 0.00 A. Peak 684 from c13no.peaks (3.05, 3.05, 39.89 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 PHE 92 + HB3 PHE 92 OK 100 100 - 100 HB3 PHE 47 + HB3 PHE 47 OK 54 54 - 100 Peak 685 from c13no.peaks (3.99, 3.05, 39.89 ppm; 4.14 A): 2 out of 17 assignments used, quality = 1.00: * HA PHE 92 + HB3 PHE 92 OK 100 100 100 100 2.3-3.0 3.0=100 HA PRO 112 + HB3 PHE 92 OK 74 95 88 89 2.0-4.4 108/2.5=35, 385/1.8=34...(9) HB3 SER 111 - HB3 PHE 92 far 0 100 0 - 5.2-9.8 HA GLN 91 - HB3 PHE 92 far 0 76 0 - 5.2-6.2 HA ARG 46 - HB3 PHE 47 far 0 60 0 - 5.5-5.7 HA GLN 91 - HB3 PHE 47 far 0 43 0 - 6.4-9.2 HA GLN 91 - HB3 PHE 392 far 0 76 0 - 7.3-18.0 HA PHE 92 - HB3 PHE 392 far 0 100 0 - 7.5-13.7 HA PRO 112 - HB3 PHE 392 far 0 95 0 - 7.7-15.1 HA GLN 71 - HB3 PHE 47 far 0 57 0 - 8.1-9.8 HA GLN 105 - HB3 PHE 92 far 0 85 0 - 8.5-13.3 HB3 SER 111 - HB3 PHE 347 far 0 67 0 - 8.8-26.9 HB3 SER 79 - HB3 PHE 347 far 0 66 0 - 8.9-31.5 HD2 PRO 75 - HB3 PHE 347 far 0 64 0 - 8.9-28.5 HA PHE 92 - HB3 PHE 47 far 0 67 0 - 8.9-11.1 HA ILE 100 - HB3 PHE 92 far 0 87 0 - 9.2-14.0 HB3 SER 111 - HB3 PHE 392 far 0 100 0 - 9.6-20.7 Violated in 0 structures by 0.00 A. Peak 689 from c13no.peaks (2.60, 2.60, 31.51 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 MET 83 + HG2 MET 83 OK 100 100 - 100 Peak 690 from c13no.peaks (2.15, 2.15, 31.51 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 MET 83 + HG3 MET 83 OK 100 100 - 100 Peak 691 from c13no.peaks (3.66, 2.15, 31.51 ppm; 4.19 A): 1 out of 1 assignment used, quality = 1.00: * HA MET 83 + HG3 MET 83 OK 100 100 100 100 2.3-2.9 3.8=100 Violated in 0 structures by 0.00 A. Peak 692 from c13no.peaks (3.66, 2.60, 31.51 ppm; 4.18 A): 1 out of 1 assignment used, quality = 1.00: * HA MET 83 + HG2 MET 83 OK 100 100 100 100 2.4-3.3 3.8=100 Violated in 0 structures by 0.00 A. Peak 696 from c13no.peaks (3.66, 1.66, 33.87 ppm; 3.95 A): 1 out of 1 assignment used, quality = 1.00: * HA MET 83 + HB3 MET 83 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 698 from c13no.peaks (1.66, 1.66, 33.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 MET 83 + HB3 MET 83 OK 100 100 - 100 Peak 700 from c13no.peaks (1.66, 3.66, 60.59 ppm; 3.55 A): 1 out of 5 assignments used, quality = 1.00: * HB3 MET 83 + HA MET 83 OK 100 100 100 100 2.4-3.0 3.0=100 QG ARG 46 - HA MET 383 far 0 89 0 - 5.2-29.4 HB3 LEU 87 - HA MET 83 far 0 68 0 - 7.5-8.9 QB GLN 91 - HA MET 83 far 0 81 0 - 9.3-11.1 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 8 assignments used, quality = 0.99: * HA THR 56 + QG2 THR 56 OK 99 100 100 99 2.3-3.2 3.2=99 HA GLU 53 - QG2 THR 56 far 8 83 10 - 3.6-6.0 HA GLU 53 - QG2 THR 356 far 0 83 0 - 4.1-10.6 HA ALA 55 - QG2 THR 56 far 0 68 0 - 4.6-5.7 HA ALA 117 - QG2 THR 356 far 0 96 0 - 4.7-16.0 HA ALA 55 - QG2 THR 356 far 0 68 0 - 5.0-12.3 HA ALA 117 - QG2 THR 56 far 0 96 0 - 5.5-12.3 HA THR 56 - QG2 THR 356 far 0 100 0 - 6.5-13.5 Violated in 3 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; 5.03 A increased from 4.73 A): 1 out of 12 assignments used, quality = 1.00: * HA LYS 80 + HE2 LYS 80 OK 100 100 100 100 1.4-4.8 285=100, 283/3.6=80...(15) HA LEU 84 - HE2 LYS 80 far 2 65 3 - 4.5-9.5 HA ARG 66 - HE2 LYS 80 far 0 97 0 - 5.9-10.7 HA3 GLY 94 - HE2 LYS 380 far 0 100 0 - 6.0-31.5 HA GLU 113 - HE2 LYS 80 far 0 99 0 - 7.1-19.6 HD3 PRO 112 - HE2 LYS 380 far 0 90 0 - 7.4-22.2 HD3 PRO 112 - HE2 LYS 80 far 0 90 0 - 7.9-16.1 HA GLU 113 - HE2 LYS 380 far 0 99 0 - 8.0-20.5 HA LEU 84 - HE2 LYS 380 far 0 65 0 - 8.5-22.9 HA LEU 62 - HE2 LYS 80 far 0 98 0 - 9.3-16.1 HA LEU 62 - HE2 LYS 380 far 0 98 0 - 9.8-19.1 HA2 GLY 110 - HE2 LYS 80 far 0 60 0 - 9.8-20.0 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 6 assignments used, quality = 1.00: * HB3 LYS 80 + HA LYS 80 OK 100 100 100 100 2.2-3.0 3.0=100 ?HB3 LEU 73 - HA LYS 80 far 2 63 3 - 4.2-5.7 HG3 ARG 78 - HA LYS 80 far 0 85 0 - 7.6-8.8 HB2 ARG 44 - HA LYS 380 far 0 100 0 - 8.0-30.9 HB3 LEU 68 - HA LYS 380 far 0 89 0 - 9.2-24.9 HB3 LYS 80 - HA LYS 380 far 0 100 0 - 9.4-21.9 Violated in 0 structures by 0.00 A. Peak 730 from c13no.peaks (1.17, 3.79, 61.68 ppm; 4.21 A increased from 3.75 A): 2 out of 2 assignments used, quality = 1.00: * HG3 LYS 80 + HA LYS 80 OK 100 100 100 100 2.4-4.2 4.1=100 ?HB3 LEU 73 + HA LYS 80 OK 24 97 28 90 4.2-5.7 8123/8127=90 Violated in 0 structures by 0.00 A. Peak 731 from c13no.peaks (2.98, 3.79, 61.68 ppm; 5.16 A increased from 4.85 A): 1 out of 3 assignments used, quality = 1.00: * HE3 LYS 80 + HA LYS 80 OK 100 100 100 100 1.4-5.0 744=90, 1.8/285=84...(13) HE3 LYS 80 - HA LYS 380 far 0 100 0 - 9.0-20.4 HB2 HIS 51 - HA LYS 380 far 0 76 0 - 9.2-30.9 Violated in 0 structures by 0.00 A. Peak 737 from c13no.peaks (3.79, 1.17, 27.95 ppm; 4.25 A): 1 out of 13 assignments used, quality = 1.00: * HA LYS 80 + HG3 LYS 80 OK 100 100 100 100 2.4-4.2 4.1=100 HA ARG 66 - HG3 LYS 80 far 5 97 5 - 4.6-9.3 HA3 GLY 94 - HG3 LYS 380 far 2 100 3 - 2.6-28.1 HA LEU 84 - HG3 LYS 80 far 0 65 0 - 5.2-8.3 HA LEU 84 - HG3 LYS 380 far 0 65 0 - 7.5-19.7 HA GLU 113 - HG3 LYS 80 far 0 99 0 - 7.8-18.8 HA GLU 113 - HG3 LYS 380 far 0 99 0 - 8.1-17.9 HD3 PRO 112 - HG3 LYS 380 far 0 90 0 - 8.1-19.4 HD3 PRO 112 - HG3 LYS 80 far 0 90 0 - 8.6-15.3 HA LEU 62 - HG3 LYS 380 far 0 98 0 - 9.0-16.3 HA LEU 62 - HG3 LYS 80 far 0 98 0 - 9.2-14.2 HA LEU 45 - HG3 LYS 380 far 0 65 0 - 9.3-30.3 HA2 GLY 110 - HG3 LYS 80 far 0 60 0 - 9.9-20.2 Violated in 0 structures by 0.00 A. Peak 738 from c13no.peaks (3.79, 1.62, 27.95 ppm; 4.46 A): 1 out of 12 assignments used, quality = 1.00: * HA LYS 80 + HG2 LYS 80 OK 100 100 100 100 3.2-3.7 4.1=100 HA3 GLY 94 - HG2 LYS 380 far 2 100 3 - 4.2-29.6 HA ARG 66 - HG2 LYS 80 far 0 97 0 - 5.8-9.1 HA LEU 84 - HG2 LYS 80 far 0 65 0 - 6.6-8.2 HA GLU 113 - HG2 LYS 380 far 0 99 0 - 7.7-18.3 HD3 PRO 112 - HG2 LYS 380 far 0 90 0 - 8.4-20.1 HA GLU 113 - HG2 LYS 80 far 0 99 0 - 8.6-19.5 HA LEU 84 - HG2 LYS 380 far 0 65 0 - 8.7-21.4 HD3 PRO 112 - HG2 LYS 80 far 0 90 0 - 9.0-15.6 HA LEU 45 - HG2 LYS 380 far 0 65 0 - 9.2-32.0 HA2 GLY 110 - HG2 LYS 80 far 0 60 0 - 9.5-20.1 HA LEU 62 - HG2 LYS 380 far 0 98 0 - 9.7-17.3 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 12 assignments used, quality = 1.00: * HA LYS 80 + HB3 LYS 80 OK 100 100 100 100 2.2-3.0 3.0=100 HA3 GLY 94 - HB3 LYS 380 far 2 100 3 - 3.9-29.0 HA ARG 66 - HB3 LYS 80 far 0 97 0 - 4.9-7.9 HA LEU 84 - HB3 LYS 80 far 0 65 0 - 5.7-7.5 HA LEU 84 - HB3 LYS 380 far 0 65 0 - 8.3-20.3 HA LEU 45 - HB3 LYS 380 far 0 65 0 - 8.6-30.9 HD3 PRO 112 - HB3 LYS 80 far 0 90 0 - 8.7-14.4 HA GLU 113 - HB3 LYS 380 far 0 99 0 - 8.7-19.5 HA GLU 113 - HB3 LYS 80 far 0 99 0 - 8.9-18.4 HA2 GLY 110 - HB3 LYS 80 far 0 60 0 - 9.1-19.3 HA LYS 80 - HB3 LYS 380 far 0 100 0 - 9.4-21.9 HD3 PRO 112 - HB3 LYS 380 far 0 90 0 - 9.5-20.5 Violated in 0 structures by 0.00 A. Peak 740 from c13no.peaks (3.79, 1.87, 33.50 ppm; 4.30 A): 1 out of 12 assignments used, quality = 1.00: * HA LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.3-2.8 3.0=100 HA ARG 66 - HB2 LYS 80 far 0 97 0 - 5.1-8.1 HA3 GLY 94 - HB2 LYS 380 far 0 100 0 - 5.2-30.6 HA LEU 84 - HB2 LYS 80 far 0 65 0 - 5.5-7.6 HA GLU 113 - HB2 LYS 380 far 0 99 0 - 7.7-19.7 HA GLU 113 - HB2 LYS 80 far 0 99 0 - 8.1-16.8 HD3 PRO 112 - HB2 LYS 380 far 0 90 0 - 8.7-21.0 HD3 PRO 112 - HB2 LYS 80 far 0 90 0 - 8.8-15.6 HA LEU 45 - HB2 LYS 380 far 0 65 0 - 8.9-32.4 HA LEU 84 - HB2 LYS 380 far 0 65 0 - 9.1-21.3 HA LEU 62 - HB2 LYS 80 far 0 98 0 - 9.3-13.3 HA2 GLY 110 - HB2 LYS 80 far 0 60 0 - 9.7-18.4 Violated in 0 structures by 0.00 A. Peak 741 from c13no.peaks (3.79, 1.74, 30.87 ppm; 4.62 A increased from 4.35 A): 1 out of 16 assignments used, quality = 1.00: * HA LYS 80 + QD LYS 80 OK 100 100 100 100 2.2-4.5 4.2=100 HA ARG 66 - QD LYS 80 far 7 97 8 - 4.9-8.9 HA3 GLY 94 - QD LYS 380 far 2 100 3 - 3.8-26.1 HA LEU 84 - QD LYS 80 far 0 65 0 - 5.4-8.4 HD3 PRO 112 - QD LYS 380 far 0 90 0 - 5.6-18.1 HA GLU 113 - QD LYS 380 far 0 99 0 - 6.2-17.1 HA LEU 84 - QD LYS 380 far 0 65 0 - 6.7-18.2 HA GLU 113 - QD LYS 80 far 0 99 0 - 6.9-15.4 HA LEU 62 - QD LYS 380 far 0 98 0 - 7.0-15.3 HA LEU 45 - QD LYS 380 far 0 65 0 - 7.8-27.4 HA2 GLY 110 - QD LYS 80 far 0 60 0 - 8.6-17.0 HA LEU 62 - QD LYS 80 far 0 98 0 - 8.6-13.1 HD3 PRO 112 - QD LYS 80 far 0 90 0 - 8.7-13.7 HA ARG 66 - QD LYS 380 far 0 97 0 - 8.8-15.9 HA2 GLY 110 - QD LYS 380 far 0 60 0 - 9.5-23.5 HA LYS 80 - QD LYS 380 far 0 100 0 - 9.7-17.7 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 11 assignments used, quality = 1.00: * HA LYS 80 + HE3 LYS 80 OK 100 100 100 100 1.4-5.0 731=100, 285/1.8=88...(13) HA ARG 66 - HE3 LYS 80 far 5 97 5 - 5.9-11.1 HA LEU 84 - HE3 LYS 80 far 3 65 5 - 4.5-9.9 HA3 GLY 94 - HE3 LYS 380 far 0 100 0 - 6.3-31.7 HD3 PRO 112 - HE3 LYS 380 far 0 90 0 - 7.3-22.4 HA LEU 84 - HE3 LYS 380 far 0 65 0 - 7.3-22.4 HA GLU 113 - HE3 LYS 80 far 0 99 0 - 8.4-18.2 HA2 GLY 110 - HE3 LYS 80 far 0 60 0 - 8.9-19.2 HA LYS 80 - HE3 LYS 380 far 0 100 0 - 9.0-20.4 HA GLU 113 - HE3 LYS 380 far 0 99 0 - 9.0-21.2 HD3 PRO 112 - HE3 LYS 80 far 0 90 0 - 9.4-16.9 Violated in 0 structures by 0.00 A. Peak 745 from c13no.peaks (3.76, 3.76, 58.37 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA LEU 45 + HA LEU 45 OK 100 100 - 100 HA LEU 62 + HA LEU 62 OK 66 66 - 100 Peak 746 from c13no.peaks (1.39, 3.76, 58.37 ppm; 3.37 A): 2 out of 8 assignments used, quality = 1.00: * HB3 LEU 45 + HA LEU 45 OK 100 100 100 100 2.2-2.6 3.0=100 HG LEU 62 + HA LEU 62 OK 78 82 95 100 2.3-4.1 3.7=78, 2.1/779=61...(18) HG LEU 62 - HA LEU 362 far 0 82 0 - 5.2-8.8 QB ALA 115 - HA LEU 62 far 0 71 0 - 5.5-8.8 HB3 LEU 93 - HA LEU 62 far 0 60 0 - 5.9-11.8 HB3 LEU 93 - HA LEU 362 far 0 60 0 - 6.3-18.1 QB ALA 115 - HA LEU 362 far 0 71 0 - 8.6-12.5 QB ALA 115 - HA LEU 345 far 0 92 0 - 9.5-24.4 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 19 assignments used, quality = 1.00: * HB2 LEU 45 + HA LEU 45 OK 100 100 100 100 2.8-3.0 3.0=100 HB2 LEU 62 + HA LEU 62 OK 82 82 100 100 2.6-3.0 3.0=100 QB ARG 48 + HA LEU 45 OK 28 65 70 61 2.6-4.4 3.2/1958=34, 4.0/759=29 HB2 LEU 62 - HA LEU 362 far 2 82 3 - 3.7-8.3 HG LEU 89 - HA LEU 345 far 2 73 3 - 3.9-31.6 HG2 ARG 70 - HA LEU 345 far 0 97 0 - 5.5-31.4 QB LEU 84 - HA LEU 62 far 0 83 0 - 6.3-8.2 HG LEU 89 - HA LEU 62 far 0 54 0 - 6.8-10.4 QB ARG 48 - HA LEU 362 far 0 47 0 - 6.9-19.0 QD LYS 80 - HA LEU 362 far 0 72 0 - 7.0-15.3 QD LYS 80 - HA LEU 345 far 0 93 0 - 7.8-27.4 HG LEU 89 - HA LEU 362 far 0 54 0 - 8.1-17.1 QD LYS 80 - HA LEU 62 far 0 72 0 - 8.6-13.1 HB2 LEU 86 - HA LEU 345 far 0 98 0 - 8.8-33.2 QB ARG 48 - HA LEU 62 far 0 47 0 - 8.9-11.9 QB LEU 84 - HA LEU 362 far 0 83 0 - 9.0-13.0 HG3 PRO 109 - HA LEU 62 far 0 80 0 - 9.2-13.9 QB LEU 84 - HA LEU 345 far 0 100 0 - 9.2-25.7 QE MET 83 - HA LEU 345 far 0 87 0 - 9.8-28.1 Violated in 0 structures by 0.00 A. Peak 748 from c13no.peaks (1.61, 3.76, 58.37 ppm; 3.87 A increased from 3.64 A): 2 out of 14 assignments used, quality = 1.00: * HG LEU 45 + HA LEU 45 OK 100 100 100 100 2.5-3.9 3.7=100 QG ARG 48 + HA LEU 45 OK 50 100 70 72 2.1-5.1 4.2/759=38, 747/1958=38...(6) QG ARG 66 - HA LEU 62 poor 13 54 25 - 3.8-6.2 QB ALA 95 - HA LEU 62 far 6 82 8 - 3.9-6.4 QB ALA 95 - HA LEU 362 lone 2 82 30 8 1.9-11.8 3310/4.9=3, 1726/3.0=1...(5) QG ARG 48 - HA LEU 362 far 0 82 0 - 6.1-18.2 QG ARG 66 - HA LEU 345 far 0 73 0 - 6.3-22.3 QB ALA 43 - HA LEU 45 far 0 99 0 - 6.3-6.5 QG ARG 66 - HA LEU 362 far 0 54 0 - 6.3-10.1 QG ARG 74 - HA LEU 345 far 0 60 0 - 8.5-32.4 QG ARG 48 - HA LEU 62 far 0 82 0 - 9.1-12.8 HG2 LYS 80 - HA LEU 345 far 0 99 0 - 9.2-32.0 HG2 LYS 80 - HA LEU 362 far 0 80 0 - 9.7-17.3 QB ALA 95 - HA LEU 45 far 0 100 0 - 9.7-12.5 Violated in 0 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 = 1.00: * QD1 LEU 45 + HA LEU 45 OK 100 100 100 100 2.1-3.9 4.0=100 QD1 LEU 89 - HA LEU 345 far 2 100 3 - 4.5-26.7 QD2 LEU 93 - HA LEU 62 far 0 58 0 - 6.1-9.1 QD1 LEU 89 - HA LEU 62 far 0 82 0 - 6.8-9.6 QD2 LEU 93 - HA LEU 362 far 0 58 0 - 7.2-12.8 QD1 LEU 89 - HA LEU 362 far 0 82 0 - 8.7-14.7 QD2 LEU 93 - HA LEU 45 far 0 78 0 - 9.4-14.3 Violated in 0 structures by 0.00 A. Peak 750 from c13no.peaks (0.73, 3.76, 58.37 ppm; 3.13 A): 2 out of 12 assignments used, quality = 1.00: * QD2 LEU 45 + HA LEU 45 OK 100 100 100 100 1.9-2.4 764=100, 2.1/761=44...(16) QD1 LEU 65 + HA LEU 62 OK 45 54 100 84 1.3-3.4 2361/779=23, 2368=22...(14) QD1 LEU 65 - HA LEU 362 far 0 54 0 - 3.8-10.0 QD2 LEU 89 - HA LEU 62 far 0 79 0 - 4.3-8.2 QD2 LEU 89 - HA LEU 345 far 0 99 0 - 4.4-24.9 QD1 LEU 87 - HA LEU 62 far 0 78 0 - 6.1-8.9 QD1 LEU 87 - HA LEU 45 far 0 97 0 - 6.9-9.0 QD2 LEU 89 - HA LEU 362 far 0 79 0 - 7.0-12.7 QD1 LEU 84 - HA LEU 345 far 0 97 0 - 8.0-25.7 QD1 LEU 84 - HA LEU 62 far 0 78 0 - 8.1-10.0 QD1 LEU 87 - HA LEU 362 far 0 78 0 - 8.4-14.6 QD1 LEU 65 - HA LEU 45 far 0 73 0 - 9.1-10.9 Violated in 0 structures by 0.00 A. Peak 754 from c13no.peaks (3.76, 1.76, 42.19 ppm; 3.58 A): 2 out of 9 assignments used, quality = 1.00: * HA LEU 45 + HB2 LEU 45 OK 100 100 100 100 2.8-3.0 3.0=100 HA LEU 62 + HB2 LEU 62 OK 86 86 100 100 2.6-3.0 3.0=100 HA LEU 62 - HB2 LEU 362 far 2 86 3 - 3.7-8.3 HA3 GLY 94 - HB2 LEU 362 far 0 70 0 - 4.7-20.4 HA LEU 93 - HB2 LEU 62 far 0 96 0 - 5.2-12.2 HA2 GLY 94 - HB2 LEU 362 far 0 99 0 - 5.7-20.9 HA LEU 93 - HB2 LEU 362 far 0 96 0 - 6.2-18.2 HA3 GLY 94 - HB2 LEU 62 far 0 70 0 - 8.9-14.4 HA2 GLY 94 - HB2 LEU 62 far 0 99 0 - 9.4-14.7 Violated in 0 structures by 0.00 A. Peak 755 from c13no.peaks (3.76, 1.39, 42.19 ppm; 3.74 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 45 + HB3 LEU 45 OK 100 100 100 100 2.2-2.6 3.0=100 Violated in 0 structures by 0.00 A. Peak 756 from c13no.peaks (1.61, 1.61, 27.30 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 45 + HG LEU 45 OK 100 100 - 100 QG ARG 74 + QG ARG 74 OK 29 29 - 100 Peak 758 from c13no.peaks (3.76, 1.61, 27.30 ppm; 3.97 A): 1 out of 7 assignments used, quality = 1.00: * HA LEU 45 + HG LEU 45 OK 100 100 100 100 2.5-3.9 3.7=100 HA LYS 80 - QG ARG 74 far 0 32 0 - 7.0-8.3 HA LEU 84 - QG ARG 74 far 0 60 0 - 7.9-9.0 HA LEU 45 - QG ARG 374 far 0 60 0 - 8.5-32.4 HA LEU 84 - HG LEU 345 far 0 100 0 - 9.6-32.5 HA3 GLY 94 - QG ARG 374 far 0 35 0 - 9.6-28.0 HA2 GLY 94 - QG ARG 374 far 0 58 0 - 10.0-28.4 Violated in 1 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 = 1.00: * HA LEU 45 + QD1 LEU 45 OK 100 100 100 100 2.1-3.9 4.0=96, 764/2.1=92...(16) HA LEU 45 - QD1 LEU 389 far 2 61 3 - 4.5-26.7 HA2 GLY 94 - QD1 LEU 389 far 0 59 0 - 4.6-21.2 HA3 GLY 94 - QD1 LEU 389 far 0 36 0 - 5.5-21.3 HA LEU 93 - QD1 LEU 89 far 0 56 0 - 5.7-9.5 HA3 GLY 94 - QD1 LEU 89 far 0 36 0 - 6.1-11.7 HA LEU 84 - QD1 LEU 89 far 0 61 0 - 6.1-8.9 HA2 GLY 94 - QD1 LEU 89 far 0 59 0 - 6.3-12.2 HA LEU 62 - QD1 LEU 89 far 0 47 0 - 6.8-9.6 HA LEU 93 - QD1 LEU 389 far 0 56 0 - 6.9-18.3 HA LYS 80 - QD1 LEU 89 far 0 33 0 - 8.3-12.2 HA LEU 62 - QD1 LEU 389 far 0 47 0 - 8.7-14.7 HA LYS 80 - QD1 LEU 389 far 0 33 0 - 8.7-20.8 HA LEU 84 - QD1 LEU 345 far 0 100 0 - 8.9-28.1 HA3 GLY 94 - QD1 LEU 45 far 0 71 0 - 9.9-13.4 HA LEU 84 - QD1 LEU 389 far 0 61 0 - 10.0-20.3 Violated in 0 structures by 0.00 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 = 0.97: * HA LEU 45 + QD2 LEU 45 OK 97 100 100 97 1.9-2.4 750=54, 761/2.1=36...(16) HA2 GLY 94 - QD2 LEU 389 far 12 97 13 - 1.9-19.6 HA3 GLY 94 - QD2 LEU 389 far 3 67 5 - 3.2-19.9 HA LEU 93 - QD2 LEU 89 far 0 94 0 - 3.5-8.1 HA LEU 62 - QD2 LEU 89 far 0 83 0 - 4.3-8.2 HA LEU 45 - QD2 LEU 389 far 0 98 0 - 4.4-24.9 HA LEU 93 - QD2 LEU 389 far 0 94 0 - 4.6-16.8 HA LEU 84 - QD2 LEU 89 far 0 98 0 - 5.3-9.8 HA3 GLY 94 - QD2 LEU 89 far 0 67 0 - 5.3-10.2 HA2 GLY 94 - QD2 LEU 89 far 0 97 0 - 5.5-10.8 HA LEU 62 - QD2 LEU 389 far 0 83 0 - 7.0-12.7 HA LYS 80 - QD2 LEU 89 far 0 62 0 - 7.8-13.1 HA3 GLY 94 - QD2 LEU 45 far 0 71 0 - 8.1-10.9 HA LEU 84 - QD2 LEU 345 far 0 100 0 - 8.2-26.6 HA LYS 80 - QD2 LEU 345 far 0 65 0 - 8.2-28.4 HA LYS 80 - QD2 LEU 389 far 0 62 0 - 8.9-19.3 HA2 GLY 94 - QD2 LEU 45 far 0 99 0 - 9.2-12.1 Violated in 0 structures by 0.00 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 16 assignments used, quality = 1.00: * HA LEU 62 + HB3 LEU 62 OK 100 100 100 100 2.3-2.8 3.0=100 HA GLU 113 + HB3 LEU 62 OK 33 89 40 92 1.7-8.0 3837/3.1=37...(12) HA3 GLY 94 - HB3 LEU 362 far 10 99 10 - 4.2-20.2 HA GLU 113 - HB3 LEU 362 far 7 89 8 - 3.2-11.8 HA LEU 62 - HB3 LEU 362 far 5 100 5 - 3.4-9.2 HD3 PRO 112 - HB3 LEU 62 far 4 71 5 - 4.4-8.0 HA ARG 66 - HB3 LEU 62 far 0 85 0 - 5.3-8.8 HA LEU 93 - HB3 LEU 62 far 0 60 0 - 5.7-12.1 HA2 GLY 94 - HB3 LEU 362 far 0 73 0 - 5.7-20.8 HA LEU 93 - HB3 LEU 362 far 0 60 0 - 6.6-17.9 HD3 PRO 112 - HB3 LEU 362 far 0 71 0 - 7.2-11.6 HA LEU 84 - HB3 LEU 62 far 0 87 0 - 8.8-11.7 HA ARG 66 - HB3 LEU 362 far 0 85 0 - 9.0-15.2 HA3 GLY 94 - HB3 LEU 62 far 0 99 0 - 9.1-14.1 HA VAL 104 - HB3 LEU 62 far 0 90 0 - 9.4-16.7 HA2 GLY 94 - HB3 LEU 62 far 0 73 0 - 9.5-14.6 Violated in 0 structures by 0.00 A. Peak 770 from c13no.peaks (0.48, 1.31, 42.19 ppm; 3.86 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 62 + HB3 LEU 62 OK 100 100 100 100 1.9-3.2 3.1=100 QD1 LEU 62 - HB3 LEU 362 poor 16 100 20 81 1.6-6.9 8300/8197=26...(13) Violated in 0 structures by 0.00 A. Peak 771 from c13no.peaks (1.39, 1.39, 26.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 62 + HG LEU 62 OK 100 100 - 100 Peak 772 from c13no.peaks (0.48, 0.48, 25.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 62 + QD1 LEU 62 OK 100 100 - 100 Peak 773 from c13no.peaks (0.29, 0.29, 24.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 62 + QD2 LEU 62 OK 100 100 - 100 Peak 777 from c13no.peaks (3.78, 1.39, 26.98 ppm; 4.44 A): 2 out of 16 assignments used, quality = 1.00: * HA LEU 62 + HG LEU 62 OK 100 100 100 100 2.3-4.1 3.7=100 HA GLU 113 + HG LEU 62 OK 33 89 38 99 2.2-7.2 3837/2.1=55, 3.9/3840=45...(14) HA2 GLY 94 - HG LEU 362 poor 15 73 20 - 4.2-20.1 HD3 PRO 112 - HG LEU 62 far 7 71 10 - 4.5-7.2 HA LEU 93 - HG LEU 362 far 6 60 10 - 4.6-16.9 HA LEU 93 - HG LEU 62 far 3 60 5 - 3.7-10.6 HA3 GLY 94 - HG LEU 362 lone 1 99 25 5 3.1-19.7 ~2303=3, 778/2.1=1 HA LEU 62 - HG LEU 362 far 0 100 0 - 5.2-8.8 HA GLU 113 - HG LEU 362 far 0 89 0 - 6.1-10.1 HA3 GLY 94 - HG LEU 62 far 0 99 0 - 7.2-13.1 HD3 PRO 112 - HG LEU 362 far 0 71 0 - 7.2-11.7 HA ARG 66 - HG LEU 62 far 0 85 0 - 7.4-10.3 HA2 GLY 94 - HG LEU 62 far 0 73 0 - 7.4-13.5 HA VAL 104 - HG LEU 62 far 0 90 0 - 8.6-14.1 HA ARG 66 - HG LEU 362 far 0 85 0 - 8.7-14.3 HA LEU 84 - HG LEU 62 far 0 87 0 - 9.5-12.7 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): 2 out of 18 assignments used, quality = 1.00: * HA LEU 62 + QD1 LEU 62 OK 100 100 100 100 2.9-3.9 4.0=100 HA GLU 113 + QD1 LEU 62 OK 68 89 78 99 3.0-4.6 3842/8301=54, 3837=49...(20) HA2 GLY 94 - QD1 LEU 362 poor 18 73 25 - 2.6-15.4 HA LEU 62 - QD1 LEU 362 far 18 100 18 - 3.9-6.0 HA LEU 93 - QD1 LEU 362 poor 15 60 25 - 2.9-13.1 HD3 PRO 112 - QD1 LEU 62 far 11 71 15 - 4.1-6.9 HA LEU 93 - QD1 LEU 62 far 8 60 13 - 1.9-9.4 HA3 GLY 94 - QD1 LEU 362 lone 2 99 25 8 2.0-15.1 3309/2304=4, 2.9/2303=3 HA GLU 113 - QD1 LEU 362 far 0 89 0 - 5.1-8.2 HA2 GLY 94 - QD1 LEU 62 far 0 73 0 - 5.8-12.1 HA3 GLY 94 - QD1 LEU 62 far 0 99 0 - 6.1-12.0 HA VAL 104 - QD1 LEU 62 far 0 90 0 - 6.2-12.2 HD3 PRO 112 - QD1 LEU 362 far 0 71 0 - 6.7-9.3 HA ARG 66 - QD1 LEU 362 far 0 85 0 - 7.3-11.6 HA ARG 66 - QD1 LEU 62 far 0 85 0 - 7.4-9.5 HA LEU 84 - QD1 LEU 62 far 0 87 0 - 9.5-11.5 HA VAL 104 - QD1 LEU 362 far 0 90 0 - 9.8-15.4 HA LEU 84 - QD1 LEU 362 far 0 87 0 - 9.9-13.7 Violated in 0 structures by 0.00 A. Peak 779 from c13no.peaks (3.78, 0.29, 24.07 ppm; 3.15 A): 1 out of 20 assignments used, quality = 1.00: * HA LEU 62 + QD2 LEU 62 OK 100 100 100 100 1.4-3.1 147=73, 2.9/888=37...(24) HA2 GLY 94 - QD2 LEU 362 poor 18 73 25 - 2.2-15.1 HD3 PRO 112 - QD2 LEU 62 far 11 71 15 - 3.2-5.4 HA LEU 93 - QD2 LEU 62 far 5 60 8 - 3.6-8.4 HA GLU 113 - QD2 LEU 62 far 2 89 3 - 2.5-5.5 HA LEU 93 - QD2 LEU 362 far 2 60 3 - 3.7-12.5 HA3 GLY 94 - QD2 LEU 362 lone 1 99 25 2 1.4-14.7 ~2303=1 HA GLU 113 - QD2 LEU 362 far 0 89 0 - 4.2-8.9 HA LEU 62 - QD2 LEU 362 far 0 100 0 - 4.7-6.8 HA3 GLY 94 - QD2 LEU 62 far 0 99 0 - 5.2-10.2 HA ARG 66 - QD2 LEU 62 far 0 85 0 - 5.3-7.5 HA2 GLY 94 - QD2 LEU 62 far 0 73 0 - 5.7-10.6 HD3 PRO 112 - QD2 LEU 362 far 0 71 0 - 6.8-9.1 HA LEU 84 - QD2 LEU 62 far 0 87 0 - 7.2-9.2 HA ARG 66 - QD2 LEU 362 far 0 85 0 - 7.4-10.8 HA LYS 80 - QD2 LEU 62 far 0 98 0 - 8.4-11.6 HA LEU 45 - QD2 LEU 362 far 0 87 0 - 8.6-18.8 HA VAL 104 - QD2 LEU 62 far 0 90 0 - 8.7-13.3 HA LYS 80 - QD2 LEU 362 far 0 98 0 - 9.1-14.7 HA LEU 84 - QD2 LEU 362 far 0 87 0 - 9.3-12.6 Violated in 0 structures by 0.00 A. Peak 780 from c13no.peaks (1.75, 0.29, 24.07 ppm; 3.54 A): 1 out of 16 assignments used, quality = 1.00: * HB2 LEU 62 + QD2 LEU 62 OK 100 100 100 100 2.8-3.2 3.1=100 HB2 LEU 62 - QD2 LEU 362 poor 18 100 25 71 2.4-7.1 3.1/2260=20, 152=16...(13) HG LEU 89 - QD2 LEU 62 far 0 81 0 - 4.7-7.4 QB LEU 84 - QD2 LEU 62 far 0 100 0 - 4.9-7.1 HG LEU 89 - QD2 LEU 362 far 0 81 0 - 5.0-11.9 QD LYS 80 - QD2 LEU 62 far 0 97 0 - 6.1-11.2 QD LYS 80 - QD2 LEU 362 far 0 97 0 - 6.2-12.9 QB LEU 84 - QD2 LEU 362 far 0 100 0 - 6.4-9.9 HG3 PRO 109 - QD2 LEU 62 far 0 100 0 - 7.3-9.5 HB2 LEU 86 - QD2 LEU 362 far 0 96 0 - 9.2-15.6 HB2 LEU 86 - QD2 LEU 62 far 0 96 0 - 9.2-11.8 QE MET 83 - QD2 LEU 62 far 0 81 0 - 9.3-11.5 HG2 ARG 70 - QD2 LEU 62 far 0 99 0 - 9.7-12.9 HG3 ARG 123 - QD2 LEU 62 far 0 100 0 - 9.8-13.7 HG3 PRO 109 - QD2 LEU 362 far 0 100 0 - 9.8-14.1 QE MET 83 - QD2 LEU 362 far 0 81 0 - 10.0-13.6 Violated in 0 structures by 0.00 A. Peak 784 from c13no.peaks (0.98, 0.98, 27.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 65 + HG LEU 65 OK 100 100 - 100 Peak 785 from c13no.peaks (3.92, 0.98, 27.31 ppm; 4.60 A): 1 out of 8 assignments used, quality = 1.00: * HA LEU 65 + HG LEU 65 OK 100 100 100 100 2.5-3.7 3.7=100 HA LEU 89 - HG LEU 65 far 0 87 0 - 5.5-9.0 HA ALA 116 - HG LEU 65 far 0 99 0 - 8.1-11.6 HD2 PRO 98 - HG LEU 365 far 0 83 0 - 8.3-24.5 HA LEU 89 - HG LEU 365 far 0 87 0 - 8.5-15.6 HA ALA 116 - HG LEU 365 far 0 99 0 - 8.5-15.0 HA LEU 65 - HG LEU 365 far 0 100 0 - 9.3-18.0 HA ALA 115 - HG LEU 65 far 0 85 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): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 65 + HG LEU 65 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 65 - HG LEU 365 far 0 100 0 - 7.1-14.4 HG2 ARG 44 - HG LEU 65 far 0 99 0 - 9.8-14.5 Violated in 0 structures by 0.00 A. Peak 788 from c13no.peaks (0.75, 0.75, 26.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 65 + QD1 LEU 65 OK 100 100 - 100 Peak 789 from c13no.peaks (0.60, 0.60, 25.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 65 + QD2 LEU 65 OK 100 100 - 100 Peak 792 from c13no.peaks (3.92, 0.75, 26.34 ppm; 4.08 A increased from 3.84 A): 2 out of 8 assignments used, quality = 1.00: * HA LEU 65 + QD1 LEU 65 OK 100 100 100 100 2.9-4.0 4.1=100 HA LEU 89 + QD1 LEU 65 OK 50 87 65 88 3.3-5.7 3.0/1132=43...(5) HA ALA 116 - QD1 LEU 65 far 0 99 0 - 6.1-7.9 HD2 PRO 98 - QD1 LEU 365 far 0 83 0 - 6.6-20.0 HA ALA 115 - QD1 LEU 65 far 0 85 0 - 6.9-9.7 HA LEU 89 - QD1 LEU 365 far 0 87 0 - 7.3-12.8 HA ALA 116 - QD1 LEU 365 far 0 99 0 - 7.9-12.4 HA LEU 65 - QD1 LEU 365 far 0 100 0 - 8.1-13.5 Violated in 0 structures by 0.00 A. Peak 793 from c13no.peaks (3.92, 0.60, 25.69 ppm; 3.41 A): 1 out of 8 assignments used, quality = 1.00: * HA LEU 65 + QD2 LEU 65 OK 100 100 100 100 1.6-2.7 168=87, 167/2.1=46...(12) HA LEU 89 - QD2 LEU 65 far 0 87 0 - 4.7-7.2 HA LEU 89 - QD2 LEU 365 far 0 87 0 - 6.3-14.9 HA ALA 116 - QD2 LEU 65 far 0 99 0 - 7.7-10.3 HA ALA 116 - QD2 LEU 365 far 0 99 0 - 7.8-13.6 HA LEU 65 - QD2 LEU 365 far 0 100 0 - 8.3-15.3 HA ALA 115 - QD2 LEU 65 far 0 85 0 - 8.6-11.9 HD2 PRO 98 - QD2 LEU 365 far 0 83 0 - 8.8-20.5 Violated in 0 structures by 0.00 A. Peak 796 from c13no.peaks (1.51, 1.51, 43.23 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 68 + HB3 LEU 68 OK 100 100 - 100 Peak 800 from c13no.peaks (4.07, 1.51, 43.23 ppm; 4.51 A): 1 out of 5 assignments used, quality = 1.00: * HA LEU 68 + HB3 LEU 68 OK 100 100 100 100 2.4-3.0 3.0=100 HA ALA 43 - HB3 LEU 68 poor 17 83 20 - 3.4-6.3 HA ALA 42 - HB3 LEU 68 far 0 99 0 - 7.8-10.7 HA GLU 85 - HB3 LEU 368 far 0 99 0 - 7.9-22.8 HA GLU 85 - HB3 LEU 68 far 0 99 0 - 9.5-11.8 Violated in 0 structures by 0.00 A. Peak 801 from c13no.peaks (2.04, 2.04, 26.98 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 68 + HG LEU 68 OK 100 100 - 100 QG PRO 38 + QG PRO 38 OK 98 98 - 100 Peak 803 from c13no.peaks (4.07, 2.04, 26.98 ppm; 3.81 A): 2 out of 8 assignments used, quality = 1.00: * HA LEU 68 + HG LEU 68 OK 100 100 100 100 2.8-3.6 3.7=100 HA2 GLY 39 + QG PRO 38 OK 26 99 28 94 3.7-4.8 1503/2.2=50, 3.0/2529=39...(8) HA ALA 43 - HG LEU 68 far 0 83 0 - 4.6-7.2 HA ALA 42 - QG PRO 38 far 0 97 0 - 5.5-6.8 HA GLU 85 - HG LEU 368 far 0 99 0 - 5.6-24.0 HA ALA 43 - QG PRO 38 far 0 81 0 - 5.9-7.4 HA LEU 68 - QG PRO 38 far 0 99 0 - 8.2-10.3 HA ALA 42 - HG LEU 68 far 0 99 0 - 9.2-11.9 Violated in 0 structures by 0.00 A. Peak 804 from c13no.peaks (1.05, 1.05, 26.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 68 + QD1 LEU 68 OK 100 100 - 100 Peak 806 from c13no.peaks (4.07, 1.05, 26.34 ppm; 4.05 A): 1 out of 7 assignments used, quality = 1.00: * HA LEU 68 + QD1 LEU 68 OK 100 100 100 100 3.4-4.0 4.0=100 HA GLU 85 - QD1 LEU 368 far 2 99 3 - 4.1-18.5 HA ALA 43 - QD1 LEU 68 far 0 83 0 - 5.2-6.5 HA GLU 114 - QD1 LEU 368 far 0 83 0 - 6.6-19.0 HA LEU 96 - QD1 LEU 68 far 0 100 0 - 8.0-13.8 HA GLU 85 - QD1 LEU 68 far 0 99 0 - 8.4-10.4 HA ALA 42 - QD1 LEU 68 far 0 99 0 - 9.0-10.2 Violated in 0 structures by 0.00 A. Peak 807 from c13no.peaks (0.97, 0.97, 22.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 68 + QD2 LEU 68 OK 100 100 - 100 Peak 809 from c13no.peaks (4.07, 0.97, 22.78 ppm; 2.92 A): 1 out of 7 assignments used, quality = 0.96: * HA LEU 68 + QD2 LEU 68 OK 96 100 100 96 1.7-3.2 196=73, 2.9/970=37...(12) HA ALA 43 - QD2 LEU 68 far 0 83 0 - 4.3-5.1 HA GLU 85 - QD2 LEU 368 far 0 99 0 - 5.1-19.5 HA GLU 85 - QD2 LEU 68 far 0 99 0 - 6.9-11.6 HA GLU 114 - QD2 LEU 368 far 0 83 0 - 7.3-21.5 HA ALA 42 - QD2 LEU 68 far 0 99 0 - 8.2-8.9 HA LEU 96 - QD2 LEU 68 far 0 100 0 - 9.3-16.4 Violated in 1 structures by 0.01 A. Peak 810 from c13no.peaks (1.82, 1.82, 28.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 84 + HG LEU 84 OK 100 100 - 100 Peak 812 from c13no.peaks (3.76, 1.82, 28.93 ppm; 3.72 A increased from 3.51 A): 2 out of 7 assignments used, quality = 1.00: * HA LEU 84 + HG LEU 84 OK 100 100 100 100 2.6-3.7 3.7=100 HA LYS 80 + HG LEU 84 OK 33 65 65 78 1.7-4.6 816/2.1=32, ~2860=26...(7) HA2 GLY 94 - HG LEU 384 far 2 99 3 - 3.1-27.8 HA3 GLY 94 - HG LEU 384 far 2 71 3 - 4.0-27.5 HA LEU 93 - HG LEU 384 far 0 97 0 - 6.9-25.4 HA LEU 62 - HG LEU 84 far 0 87 0 - 8.5-11.5 HA LEU 45 - HG LEU 384 far 0 100 0 - 9.6-30.6 Violated in 0 structures by 0.00 A. Peak 815 from c13no.peaks (0.74, 0.74, 25.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 84 + QD1 LEU 84 OK 100 100 - 100 Peak 816 from c13no.peaks (3.76, 0.74, 25.37 ppm; 2.95 A): 2 out of 7 assignments used, quality = 0.97: * HA LEU 84 + QD1 LEU 84 OK 94 100 100 94 1.8-2.5 318=43, 2.9/1080=41...(13) HA LYS 80 + QD1 LEU 84 OK 55 65 100 85 1.7-3.1 3.0/2860=23, 3.0/2849=21...(14) HA2 GLY 94 - QD1 LEU 384 far 0 99 0 - 4.1-23.2 HA3 GLY 94 - QD1 LEU 384 far 0 71 0 - 4.6-22.4 HA LEU 93 - QD1 LEU 384 far 0 97 0 - 7.7-21.0 HA LEU 45 - QD1 LEU 384 far 0 100 0 - 8.0-25.7 HA LEU 62 - QD1 LEU 84 far 0 87 0 - 8.1-10.0 Violated in 0 structures by 0.00 A. Peak 819 from c13no.peaks (1.34, 1.34, 41.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 86 + HB3 LEU 86 OK 100 100 - 100 Peak 821 from c13no.peaks (4.19, 1.34, 41.68 ppm; 3.96 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 86 + HB3 LEU 86 OK 100 100 100 100 2.3-3.0 2.9=100 HA PRO 98 - HB3 LEU 386 far 0 60 0 - 8.8-33.4 Violated in 0 structures by 0.00 A. Peak 822 from c13no.peaks (1.81, 1.81, 27.63 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG LEU 86 + HG LEU 86 OK 100 100 - 100 HG2 ARG 123 + HG2 ARG 123 OK 77 77 - 100 HG2 ARG 103 + HG2 ARG 103 OK 36 36 - 100 Peak 823 from c13no.peaks (0.67, 0.67, 25.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 86 + QD1 LEU 86 OK 100 100 - 100 Peak 825 from c13no.peaks (4.19, 0.67, 25.37 ppm; 3.99 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 86 + QD1 LEU 86 OK 100 100 100 100 2.5-4.1 4.0=98, 827/2.1=93...(12) HA GLU 76 - QD1 LEU 386 far 0 100 0 - 6.6-26.9 HA PRO 98 - QD1 LEU 386 far 0 60 0 - 8.6-29.8 HA GLU 67 - QD1 LEU 86 far 0 78 0 - 9.9-12.8 Violated in 3 structures by 0.02 A. Peak 826 from c13no.peaks (0.89, 0.89, 23.10 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 86 + QD2 LEU 86 OK 100 100 - 100 QD2 LEU 122 + QD2 LEU 122 OK 54 54 - 100 Peak 827 from c13no.peaks (4.19, 0.89, 23.10 ppm; 2.87 A): 1 out of 13 assignments used, quality = 0.31: * HA LEU 86 + QD2 LEU 86 OK 31 100 33 94 2.2-4.0 337/2.1=40, 4.0=37...(12) HA ARG 103 - QD2 LEU 122 far 13 75 18 - 3.1-6.3 HA LEU 118 - QD2 LEU 122 far 0 78 0 - 4.6-8.0 HA2 GLY 57 - QD2 LEU 422 far 0 62 0 - 6.2-20.4 HA PRO 98 - QD2 LEU 386 far 0 60 0 - 6.4-28.7 HA PRO 98 - QD2 LEU 122 far 0 40 0 - 6.6-10.4 HA GLU 76 - QD2 LEU 386 far 0 100 0 - 7.2-25.7 HA2 GLY 57 - QD2 LEU 122 far 0 62 0 - 7.3-13.3 HA PRO 98 - QD2 LEU 422 far 0 40 0 - 7.9-21.8 HA GLU 67 - QD2 LEU 386 far 0 78 0 - 8.6-22.2 HA LEU 118 - QD2 LEU 422 far 0 78 0 - 9.0-22.7 HA GLU 67 - QD2 LEU 86 far 0 78 0 - 9.4-12.5 HA LEU 86 - QD2 LEU 386 far 0 100 0 - 9.8-20.9 Violated in 20 structures by 0.70 A. Peak 829 from c13no.peaks (0.67, 1.81, 27.63 ppm; 3.48 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 86 + HG LEU 86 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 830 from c13no.peaks (4.19, 1.81, 27.63 ppm; 3.61 A): 2 out of 14 assignments used, quality = 1.00: * HA LEU 86 + HG LEU 86 OK 100 100 100 100 2.2-3.8 827/2.1=84, 337=80...(13) HA ARG 103 + HG2 ARG 103 OK 62 62 100 100 3.1-4.2 3544/1.8=69, 4.1=69...(16) HA2 GLY 57 - HG2 ARG 123 far 2 73 3 - 3.4-11.2 HA PRO 98 - HG2 ARG 423 far 1 49 3 - 3.7-22.0 HA LEU 118 - HG2 ARG 103 far 0 65 0 - 5.1-10.1 HA PRO 98 - HG2 ARG 103 far 0 32 0 - 5.5-9.7 HA LEU 118 - HG2 ARG 123 far 0 90 0 - 7.4-9.3 HA2 GLY 57 - HG2 ARG 423 far 0 73 0 - 7.5-18.1 HA GLU 76 - HG LEU 386 far 0 100 0 - 8.2-31.6 HA PRO 98 - HG LEU 386 far 0 60 0 - 8.3-33.5 HA2 GLY 57 - HG2 ARG 403 far 0 50 0 - 8.6-23.4 HA ARG 103 - HG2 ARG 123 far 0 87 0 - 8.6-12.9 HA PRO 98 - HG2 ARG 123 far 0 49 0 - 8.8-14.2 HA LEU 118 - HG2 ARG 423 far 0 90 0 - 9.6-22.7 Violated in 0 structures by 0.00 A. Peak 834 from c13no.peaks (1.69, 1.69, 42.26 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 87 + HB3 LEU 87 OK 100 100 - 100 Peak 835 from c13no.peaks (4.50, 1.69, 42.26 ppm; 4.38 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 87 + HB3 LEU 87 OK 100 100 100 100 2.2-2.6 3.0=100 HA ALA 95 - HB3 LEU 387 far 0 100 0 - 6.4-22.6 HA GLU 41 - HB3 LEU 87 far 0 60 0 - 8.3-10.0 HA ALA 95 - HB3 LEU 87 far 0 100 0 - 8.7-13.5 Violated in 0 structures by 0.00 A. Peak 837 from c13no.peaks (0.74, 1.69, 42.26 ppm; 3.53 A): 1 out of 11 assignments used, quality = 1.00: * QD1 LEU 87 + HB3 LEU 87 OK 100 100 100 100 2.0-3.1 3.1=100 QD1 LEU 65 - HB3 LEU 87 far 5 93 5 - 3.5-7.1 QD1 LEU 84 - HB3 LEU 87 far 0 100 0 - 4.6-6.9 QD2 LEU 89 - HB3 LEU 87 far 0 100 0 - 5.6-8.2 QD1 LEU 84 - HB3 LEU 387 far 0 100 0 - 6.8-19.2 QD2 LEU 45 - HB3 LEU 87 far 0 97 0 - 7.3-10.3 QD2 LEU 89 - HB3 LEU 387 far 0 100 0 - 7.5-18.9 QD2 LEU 45 - HB3 LEU 387 far 0 97 0 - 8.6-27.4 QD1 LEU 87 - HB3 LEU 387 far 0 100 0 - 8.8-18.4 QD1 LEU 65 - HB3 LEU 387 far 0 93 0 - 9.1-15.4 Violated in 0 structures by 0.00 A. Peak 838 from c13no.peaks (1.69, 4.50, 57.82 ppm; 4.07 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LEU 87 + HA LEU 87 OK 100 100 100 100 2.2-2.6 3.0=100 QB GLN 91 - HA LEU 87 lone 18 100 98 19 2.9-4.4 3218/4.0=13, ~3211=4, ~3212=3 HB3 MET 83 - HA LEU 87 far 0 68 0 - 8.2-10.4 HB3 MET 83 - HA LEU 387 far 0 68 0 - 9.2-24.3 Violated in 0 structures by 0.00 A. Peak 839 from c13no.peaks (1.81, 1.81, 26.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 87 + HG LEU 87 OK 100 100 - 100 Peak 840 from c13no.peaks (4.50, 1.81, 26.98 ppm; 4.67 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 87 + HG LEU 87 OK 100 100 100 100 2.6-4.3 3.7=100 HA GLU 41 - HG LEU 87 far 0 60 0 - 7.6-11.2 HA ALA 95 - HG LEU 387 far 0 100 0 - 8.7-22.7 HA LEU 87 - HG LEU 387 far 0 100 0 - 10.0-22.4 Violated in 0 structures by 0.00 A. Peak 842 from c13no.peaks (0.74, 0.74, 27.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 87 + QD1 LEU 87 OK 100 100 - 100 Peak 843 from c13no.peaks (4.50, 0.74, 27.63 ppm; 4.38 A): 1 out of 5 assignments used, quality = 1.00: * HA LEU 87 + QD1 LEU 87 OK 100 100 100 100 3.5-4.1 4.0=100 HA GLU 41 - QD1 LEU 87 far 0 60 0 - 6.6-9.0 HA ALA 95 - QD1 LEU 387 far 0 100 0 - 6.7-19.0 HA LEU 87 - QD1 LEU 387 far 0 100 0 - 7.7-18.7 HA ALA 95 - QD1 LEU 87 far 0 100 0 - 8.3-11.7 Violated in 0 structures by 0.00 A. Peak 845 from c13no.peaks (1.00, 1.00, 24.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 87 + QD2 LEU 87 OK 100 100 - 100 Peak 847 from c13no.peaks (4.50, 1.00, 24.39 ppm; 3.56 A increased from 3.16 A): 1 out of 4 assignments used, quality = 0.99: * HA LEU 87 + QD2 LEU 87 OK 99 100 100 99 2.3-3.5 349=71, 2.9/3091=55...(12) HA GLU 41 - QD2 LEU 87 far 0 60 0 - 7.5-8.9 HA ALA 95 - QD2 LEU 387 far 0 100 0 - 7.6-20.4 HA LEU 87 - QD2 LEU 387 far 0 100 0 - 9.0-19.6 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): 1 out of 11 assignments used, quality = 1.00: * HA LEU 89 + HB3 LEU 89 OK 100 100 100 100 2.2-2.8 3.0=100 HA ALA 115 - HB3 LEU 89 far 0 100 0 - 5.8-10.4 HA GLN 82 - HB3 LEU 89 far 0 89 0 - 6.1-10.1 HA GLN 59 - HB3 LEU 89 far 0 83 0 - 7.4-12.1 HA ALA 116 - HB3 LEU 89 far 0 97 0 - 7.8-11.6 HA LEU 65 - HB3 LEU 389 far 0 87 0 - 8.3-19.6 HA LEU 89 - HB3 LEU 389 far 0 100 0 - 9.5-17.2 HA LEU 65 - HB3 LEU 89 far 0 87 0 - 9.6-11.1 HA GLN 82 - HB3 LEU 389 far 0 89 0 - 9.8-22.1 Violated in 0 structures by 0.00 A. Peak 853 from c13no.peaks (0.81, 1.33, 42.58 ppm; 3.68 A): 1 out of 8 assignments used, quality = 1.00: * QD1 LEU 89 + HB3 LEU 89 OK 100 100 100 100 2.0-3.1 3.1=100 HG LEU 73 -?HB3 LEU 73 poor 17 31 100 57 2.4-3.0 2.1/1781=56 QD2 LEU 93 - HB3 LEU 89 far 0 87 0 - 5.0-8.6 QD1 LEU 45 - HB3 LEU 389 far 0 100 0 - 6.5-27.9 QD1 LEU 89 - HB3 LEU 389 far 0 100 0 - 7.1-16.9 QD2 LEU 93 - HB3 LEU 389 far 0 87 0 - 7.2-17.6 HG LEU 73 - HB3 LEU 89 far 0 73 0 - 8.1-13.1 Violated in 0 structures by 0.00 A. Peak 854 from c13no.peaks (0.74, 0.74, 23.43 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 89 + QD2 LEU 89 OK 100 100 - 100 QD2 LEU 45 + QD2 LEU 45 OK 96 96 - 100 Peak 856 from c13no.peaks (3.94, 0.74, 23.43 ppm; 2.93 A): 1 out of 18 assignments used, quality = 0.98: * HA LEU 89 + QD2 LEU 89 OK 98 100 100 98 1.4-3.0 365=71, 3.0/3184=45...(10) HA ALA 115 - QD2 LEU 89 far 0 100 0 - 3.8-7.2 HA GLN 82 - QD2 LEU 89 far 0 89 0 - 5.9-10.5 HA ALA 116 - QD2 LEU 89 far 0 97 0 - 5.9-8.0 HA LEU 89 - QD2 LEU 389 far 0 100 0 - 6.0-14.4 HA LEU 89 - QD2 LEU 345 far 0 98 0 - 6.0-24.8 HA GLN 82 - QD2 LEU 345 far 0 85 0 - 6.2-30.8 HA GLN 59 - QD2 LEU 89 far 0 83 0 - 6.7-9.3 HA LEU 65 - QD2 LEU 89 far 0 87 0 - 7.3-9.9 QA GLY 106 - QD2 LEU 89 far 0 90 0 - 7.9-12.6 HA GLN 59 - QD2 LEU 389 far 0 83 0 - 7.9-14.8 HA LEU 65 - QD2 LEU 389 far 0 87 0 - 8.1-16.8 QD PRO 38 - QD2 LEU 45 far 0 96 0 - 8.2-12.0 HA GLN 82 - QD2 LEU 389 far 0 89 0 - 8.5-19.9 HA ALA 116 - QD2 LEU 389 far 0 97 0 - 9.2-15.2 HA LEU 65 - QD2 LEU 45 far 0 83 0 - 9.5-11.0 HA LEU 65 - QD2 LEU 345 far 0 83 0 - 9.5-25.6 HA ALA 115 - QD2 LEU 389 far 0 100 0 - 9.9-17.3 Violated in 1 structures by 0.00 A. Peak 857 from c13no.peaks (0.81, 0.81, 26.01 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 89 + QD1 LEU 89 OK 100 100 - 100 QD1 LEU 45 + QD1 LEU 45 OK 60 60 - 100 Peak 859 from c13no.peaks (3.94, 0.81, 26.01 ppm; 4.09 A increased from 3.63 A): 1 out of 15 assignments used, quality = 1.00: * HA LEU 89 + QD1 LEU 89 OK 100 100 100 100 3.1-4.1 3.9=100 HA GLN 82 - QD1 LEU 89 far 2 89 3 - 4.7-9.0 HA GLN 82 - QD1 LEU 345 far 0 48 0 - 5.3-31.9 HA ALA 115 - QD1 LEU 89 far 0 100 0 - 6.2-8.3 HA LEU 89 - QD1 LEU 389 far 0 100 0 - 7.2-16.0 QD PRO 38 - QD1 LEU 45 far 0 58 0 - 7.3-10.1 HA GLN 82 - QD1 LEU 389 far 0 89 0 - 7.4-21.3 QA GLY 106 - QD1 LEU 89 far 0 90 0 - 8.3-12.5 HA LEU 89 - QD1 LEU 345 far 0 61 0 - 8.4-26.2 HA ALA 116 - QD1 LEU 89 far 0 97 0 - 8.4-10.0 HA GLN 59 - QD1 LEU 89 far 0 83 0 - 8.9-11.8 HA LEU 65 - QD1 LEU 89 far 0 87 0 - 9.0-11.3 HA LEU 65 - QD1 LEU 45 far 0 47 0 - 9.5-11.9 HA LEU 65 - QD1 LEU 389 far 0 87 0 - 9.9-18.0 HA GLN 59 - QD1 LEU 389 far 0 83 0 - 10.0-16.8 Violated in 1 structures by 0.00 A. Peak 861 from c13no.peaks (1.73, 1.73, 26.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 89 + HG LEU 89 OK 100 100 - 100 Peak 865 from c13no.peaks (3.94, 1.73, 26.66 ppm; 4.63 A): 1 out of 9 assignments used, quality = 1.00: * HA LEU 89 + HG LEU 89 OK 100 100 100 100 2.7-3.8 4.3=100 HA GLN 82 - HG LEU 89 far 0 89 0 - 6.2-10.9 HA ALA 115 - HG LEU 89 far 0 100 0 - 6.5-10.7 HA LEU 89 - HG LEU 389 far 0 100 0 - 7.8-18.6 HA GLN 82 - HG LEU 389 far 0 89 0 - 7.9-23.3 HA ALA 116 - HG LEU 89 far 0 97 0 - 9.0-11.9 HA LEU 65 - HG LEU 89 far 0 87 0 - 9.1-12.7 HA GLN 59 - HG LEU 89 far 0 83 0 - 9.5-12.9 HA LEU 65 - HG LEU 389 far 0 87 0 - 9.7-20.9 Violated in 0 structures by 0.00 A. Peak 866 from c13no.peaks (1.33, 3.94, 59.00 ppm; 3.81 A): 1 out of 13 assignments used, quality = 1.00: * HB3 LEU 89 + HA LEU 89 OK 100 100 100 100 2.2-2.8 3.0=100 HB3 LEU 62 - HA LEU 89 far 8 85 10 - 3.2-8.2 HB3 LEU 86 - HA GLN 82 far 0 81 0 - 4.9-7.8 HB3 LEU 65 - HA LEU 89 far 0 90 0 - 6.0-7.1 HB3 LEU 62 - HA LEU 389 far 0 85 0 - 6.0-13.3 HB3 LEU 89 - HA GLN 82 far 0 83 0 - 6.1-10.1 HB3 LEU 65 - HA LEU 389 far 0 90 0 - 7.6-16.3 HB3 LEU 86 - HA LEU 89 far 0 100 0 - 8.3-9.7 HB3 LEU 86 - HA GLN 382 far 0 81 0 - 8.6-26.8 HB3 LEU 65 - HA GLN 382 far 0 69 0 - 9.3-23.2 HB3 LEU 89 - HA LEU 389 far 0 100 0 - 9.5-17.2 HB3 LEU 89 - HA GLN 382 far 0 83 0 - 9.8-22.1 Violated in 0 structures by 0.00 A. Peak 869 from c13no.peaks (1.37, 1.37, 41.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 93 + HB3 LEU 93 OK 100 100 - 100 Peak 871 from c13no.peaks (3.75, 1.37, 41.68 ppm; 3.66 A): 2 out of 6 assignments used, quality = 1.00: * HA LEU 93 + HB3 LEU 93 OK 100 100 100 100 2.2-3.0 2.9=100 HA2 GLY 94 + HB3 LEU 93 OK 36 100 40 91 3.9-5.2 2.9/1178=51, ~1176=34...(8) HA LEU 62 - HB3 LEU 93 far 0 60 0 - 5.9-11.8 HA LEU 62 - HB3 LEU 393 far 0 60 0 - 6.3-18.1 HA2 GLY 94 - HB3 LEU 393 far 0 100 0 - 8.3-22.7 HA LEU 84 - HB3 LEU 393 far 0 97 0 - 8.9-24.7 Violated in 0 structures by 0.00 A. Peak 872 from c13no.peaks (2.00, 2.00, 27.63 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 93 + HG LEU 93 OK 100 100 - 100 QG PRO 75 + QG PRO 75 OK 93 93 - 100 Peak 874 from c13no.peaks (3.75, 2.00, 27.63 ppm; 3.93 A): 1 out of 10 assignments used, quality = 1.00: * HA LEU 93 + HG LEU 93 OK 100 100 100 100 2.6-3.7 389=100, 881/2.1=85...(14) HA2 GLY 94 - HG LEU 93 far 15 100 15 - 3.3-6.7 HA2 GLY 94 - QG PRO 375 far 0 96 0 - 5.9-27.9 HA LEU 84 - QG PRO 75 far 0 92 0 - 6.3-8.4 HA LEU 45 - QG PRO 375 far 0 92 0 - 6.3-28.0 HA LEU 62 - HG LEU 93 far 0 60 0 - 6.5-12.2 HA2 GLY 94 - HG LEU 393 far 0 100 0 - 8.2-22.3 HA LEU 62 - HG LEU 393 far 0 60 0 - 8.2-17.7 HA LEU 93 - QG PRO 375 far 0 97 0 - 8.9-25.8 HA LEU 84 - QG PRO 375 far 0 92 0 - 9.8-20.5 Violated in 0 structures by 0.00 A. Peak 875 from c13no.peaks (1.37, 3.75, 57.75 ppm; 3.79 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LEU 93 + HA LEU 93 OK 100 100 100 100 2.2-3.0 2.9=100 HG LEU 62 - HA LEU 93 far 4 73 5 - 3.7-10.6 HG LEU 62 - HA LEU 393 far 0 73 0 - 4.6-16.9 HB3 LEU 65 - HA LEU 393 far 0 83 0 - 8.5-17.6 HB3 LEU 65 - HA LEU 93 far 0 83 0 - 8.8-11.5 Violated in 0 structures by 0.00 A. Peak 876 from c13no.peaks (0.93, 0.93, 26.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 93 + QD1 LEU 93 OK 100 100 - 100 Peak 877 from c13no.peaks (3.75, 0.93, 26.01 ppm; 3.93 A): 1 out of 6 assignments used, quality = 1.00: * HA LEU 93 + QD1 LEU 93 OK 100 100 100 100 2.4-3.8 3.8=100 HA2 GLY 94 - QD1 LEU 93 far 10 100 10 - 3.8-5.9 HA LEU 62 - QD1 LEU 93 far 0 60 0 - 6.2-10.7 HA2 GLY 94 - QD1 LEU 393 far 0 100 0 - 7.7-19.3 HA LEU 62 - QD1 LEU 393 far 0 60 0 - 8.0-14.3 HA LEU 84 - QD1 LEU 393 far 0 97 0 - 9.1-20.4 Violated in 3 structures by 0.01 A. Peak 879 from c13no.peaks (0.80, 0.80, 23.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 93 + QD2 LEU 93 OK 100 100 - 100 Peak 881 from c13no.peaks (3.75, 0.80, 23.98 ppm; 3.24 A): 1 out of 8 assignments used, quality = 1.00: * HA LEU 93 + QD2 LEU 93 OK 100 100 100 100 1.6-2.2 391=97, 389/2.1=50...(19) HA2 GLY 94 - QD2 LEU 93 poor 20 100 20 - 2.2-5.8 HA2 GLY 94 - QD2 LEU 393 far 0 100 0 - 5.6-18.5 HA LEU 62 - QD2 LEU 93 far 0 60 0 - 6.1-9.1 HA LEU 62 - QD2 LEU 393 far 0 60 0 - 7.2-12.8 HA LEU 93 - QD2 LEU 393 far 0 100 0 - 8.8-16.8 HA LEU 84 - QD2 LEU 393 far 0 97 0 - 9.2-19.2 HA LEU 45 - QD2 LEU 93 far 0 97 0 - 9.4-14.3 Violated in 1 structures by 0.01 A. Peak 886 from c13no.peaks (4.19, 0.93, 26.66 ppm; 4.30 A increased from 3.62 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 118 + QD1 LEU 118 OK 100 100 100 100 3.5-4.1 4.0=100 HA ARG 103 - QD1 LEU 118 far 5 97 5 - 3.5-7.2 HA2 GLY 57 - QD1 LEU 118 far 0 90 0 - 9.3-12.1 HA2 GLY 57 - QD1 LEU 418 far 0 90 0 - 9.4-18.4 Violated in 0 structures by 0.00 A. Peak 887 from c13no.peaks (4.19, 0.91, 23.43 ppm; 3.27 A increased from 2.75 A): 1 out of 4 assignments used, quality = 0.89: * HA LEU 118 + QD2 LEU 118 OK 89 100 90 99 2.2-3.3 530=91, 888/2.1=48...(11) HA ARG 103 - QD2 LEU 118 far 0 97 0 - 5.7-8.8 HA GLU 67 - QD2 LEU 418 far 0 83 0 - 9.0-21.6 HA2 GLY 57 - QD2 LEU 118 far 0 90 0 - 9.3-12.9 Violated in 6 structures by 0.17 A. Peak 888 from c13no.peaks (4.19, 1.93, 26.98 ppm; 3.94 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 118 + HG LEU 118 OK 100 100 100 100 3.4-3.7 887/2.1=85, 528=80...(9) HA ARG 103 - HG LEU 118 far 0 97 0 - 6.3-10.4 HA2 GLY 57 - HG LEU 118 far 0 90 0 - 9.4-13.2 Violated in 0 structures by 0.00 A. Peak 890 from c13no.peaks (1.47, 0.91, 23.43 ppm; 3.19 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 118 + QD2 LEU 118 OK 100 100 100 100 2.1-3.2 3.1=100 QB ALA 102 - QD2 LEU 418 far 0 83 0 - 5.5-20.9 QB ALA 102 - QD2 LEU 118 far 0 83 0 - 7.7-9.9 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 2.3-2.6 3.0=100 HA ARG 123 - HB3 LEU 122 far 2 90 3 - 4.0-5.3 HB THR 56 - HB3 LEU 422 far 0 83 0 - 7.5-26.4 HA GLN 107 - HB3 LEU 122 far 0 89 0 - 7.7-11.8 Violated in 0 structures by 0.00 A. Peak 895 from c13no.peaks (1.93, 1.93, 26.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 122 + HG LEU 122 OK 100 100 - 100 Peak 897 from c13no.peaks (4.31, 1.93, 26.66 ppm; 4.00 A): 2 out of 5 assignments used, quality = 1.00: * HA LEU 122 + HG LEU 122 OK 100 100 100 100 2.5-3.8 563=100, 2.9/1324=76...(17) HA ARG 123 + HG LEU 122 OK 41 90 48 96 3.2-6.6 2.9/3989=48, ~4039=45...(11) HB THR 56 - HG LEU 422 far 0 83 0 - 4.9-26.2 HA GLN 107 - HG LEU 122 far 0 89 0 - 6.2-12.3 HB2 SER 111 - HG LEU 422 far 0 100 0 - 9.4-25.7 Violated in 1 structures by 0.00 A. Peak 899 from c13no.peaks (0.87, 0.87, 26.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 122 + QD1 LEU 122 OK 100 100 - 100 Peak 900 from c13no.peaks (0.87, 0.87, 23.10 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 122 + QD2 LEU 122 OK 100 100 - 100 QD2 LEU 86 + QD2 LEU 86 OK 54 54 - 100 Peak 902 from c13no.peaks (1.54, 0.92, 41.54 ppm; 3.78 A): 1 out of 7 assignments used, quality = 1.00: * HB2 LEU 96 + HB3 LEU 96 OK 100 100 100 100 1.8-1.8 1.8=100 QB ALA 117 - HB3 LEU 396 far 0 78 0 - 5.1-17.8 HB3 LEU 122 - HB3 LEU 96 far 0 71 0 - 5.8-9.6 QB ALA 63 - HB3 LEU 396 far 0 100 0 - 7.2-16.8 QB ALA 117 - HB3 LEU 96 far 0 78 0 - 8.3-10.4 QB ALA 63 - HB3 LEU 96 far 0 100 0 - 8.8-13.1 HB2 LEU 96 - HB3 LEU 396 far 0 100 0 - 9.7-15.4 Violated in 0 structures by 0.00 A. Peak 903 from c13no.peaks (4.07, 0.92, 41.54 ppm; 4.62 A): 1 out of 7 assignments used, quality = 1.00: * HA LEU 96 + HB3 LEU 96 OK 100 100 100 100 2.2-2.6 3.0=100 HD2 PRO 58 - HB3 LEU 96 far 12 71 18 - 3.5-10.4 HD2 PRO 58 - HB3 LEU 396 far 4 71 5 - 5.1-14.7 HA GLU 85 - HB3 LEU 396 far 0 99 0 - 7.4-24.6 HA LEU 96 - HB3 LEU 396 far 0 100 0 - 7.8-13.2 HA GLU 114 - HB3 LEU 396 far 0 81 0 - 7.8-22.1 HA GLU 90 - HB3 LEU 96 far 0 60 0 - 8.5-13.5 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 - 9.0-13.1 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 1.9-3.1 3.1=100 QD2 LEU 96 - HB3 LEU 396 far 0 100 0 - 7.3-10.7 Violated in 0 structures by 0.00 A. Peak 909 from c13no.peaks (1.87, 0.92, 41.54 ppm; 4.37 A): 1 out of 8 assignments used, quality = 1.00: * HG LEU 96 + HB3 LEU 96 OK 100 100 100 100 2.2-3.0 3.0=100 QB ALA 61 - HB3 LEU 96 poor 17 85 20 - 3.7-8.2 HB2 LEU 122 - HB3 LEU 96 far 2 68 3 - 4.9-9.0 QB ARG 66 - HB3 LEU 396 far 0 95 0 - 6.5-20.7 QB ALA 61 - HB3 LEU 396 far 0 85 0 - 7.0-12.2 HB3 PRO 109 - HB3 LEU 96 far 0 96 0 - 8.6-13.0 HB2 ARG 124 - HB3 LEU 96 far 0 76 0 - 9.2-14.7 HG LEU 96 - HB3 LEU 396 far 0 100 0 - 9.3-15.0 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 2.4-3.2 3.1=100 QD2 LEU 96 - HB2 LEU 396 far 0 100 0 - 7.1-11.4 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 1.9-2.5 3.1=100 QD1 LEU 96 - HB2 LEU 396 far 0 100 0 - 8.5-13.8 Violated in 0 structures by 0.00 A. Peak 914 from c13no.peaks (4.07, 1.54, 41.54 ppm; 4.49 A): 1 out of 7 assignments used, quality = 1.00: * HA LEU 96 + HB2 LEU 96 OK 100 100 100 100 2.8-3.0 3.0=100 HD2 PRO 58 - HB2 LEU 96 far 2 71 3 - 5.1-11.0 HD2 PRO 58 - HB2 LEU 396 far 0 71 0 - 5.6-16.2 HA GLU 85 - HB2 LEU 396 far 0 99 0 - 5.9-24.5 HA GLU 114 - HB2 LEU 396 far 0 81 0 - 6.8-23.4 HA GLU 90 - HB2 LEU 96 far 0 60 0 - 8.1-12.3 HA LEU 96 - HB2 LEU 396 far 0 100 0 - 9.4-14.3 Violated in 0 structures by 0.00 A. Peak 915 from c13no.peaks (0.54, 4.07, 53.19 ppm; 4.95 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 96 + HA LEU 96 OK 100 100 100 100 3.4-4.1 3.8=100 QD1 LEU 96 - HA LEU 396 far 0 100 0 - 7.5-12.4 Violated in 0 structures by 0.00 A. Peak 917 from c13no.peaks (0.54, 4.07, 53.19 ppm; 4.95 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 96 + HA LEU 96 OK 100 100 100 100 3.4-4.1 3.8=100 QD1 LEU 96 - HA LEU 396 far 0 100 0 - 7.5-12.4 Violated in 0 structures by 0.00 A. Peak 918 from c13no.peaks (0.92, 4.07, 53.19 ppm; 4.16 A): 2 out of 11 assignments used, quality = 1.00: * HB3 LEU 96 + HA LEU 96 OK 100 100 100 100 2.2-2.6 3.0=100 QG2 ILE 100 + HA LEU 96 OK 79 83 98 98 3.3-4.5 1609/3.8=56, 3465/3.8=53...(12) QG1 VAL 88 - HA LEU 396 far 2 95 3 - 2.4-16.1 QD1 LEU 93 - HA LEU 96 far 0 92 0 - 6.8-9.4 QG2 ILE 100 - HA LEU 396 far 0 83 0 - 7.0-11.8 QD1 LEU 118 - HA LEU 96 far 0 96 0 - 7.5-10.4 HB3 LEU 96 - HA LEU 396 far 0 100 0 - 7.8-13.2 QD2 LEU 118 - HA LEU 396 far 0 100 0 - 8.1-18.4 QG1 VAL 88 - HA LEU 96 far 0 95 0 - 8.6-11.2 QD1 LEU 118 - HA LEU 396 far 0 96 0 - 8.7-16.7 QD2 LEU 118 - HA LEU 96 far 0 100 0 - 9.4-11.7 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 8 assignments used, quality = 1.00: * HG LEU 96 + HA LEU 96 OK 100 100 100 100 2.6-4.0 3.7=100 QB ALA 61 - HA LEU 96 poor 11 85 28 49 3.0-6.9 1602/3343=33...(4) QB ALA 61 - HA LEU 396 far 0 85 0 - 5.9-12.0 QB ARG 66 - HA LEU 396 far 0 95 0 - 6.5-20.4 HB2 LEU 122 - HA LEU 96 far 0 68 0 - 7.0-11.2 HG LEU 96 - HA LEU 396 far 0 100 0 - 7.5-13.6 HB3 PRO 109 - HA LEU 396 far 0 96 0 - 9.4-22.1 HB2 LEU 122 - HA LEU 396 far 0 68 0 - 9.7-17.7 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 7 assignments used, quality = 1.00: * HB2 LEU 96 + HA LEU 96 OK 100 100 100 100 2.8-3.0 3.0=100 QB ALA 117 - HA LEU 396 far 0 78 0 - 5.5-17.6 QB ALA 63 - HA LEU 396 far 0 100 0 - 7.2-16.1 HB3 LEU 122 - HA LEU 96 far 0 71 0 - 7.8-11.7 QB ALA 63 - HA LEU 96 far 0 100 0 - 8.5-12.2 HB2 LEU 96 - HA LEU 396 far 0 100 0 - 9.4-14.3 QB ALA 117 - HA LEU 96 far 0 78 0 - 9.5-11.6 Violated in 0 structures by 0.00 A. Peak 921 from c13no.peaks (4.07, 4.07, 53.19 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 96 + HA LEU 96 OK 100 100 - 100 Peak 923 from c13no.peaks (1.87, 1.87, 25.04 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 96 + HG LEU 96 OK 100 100 - 100 Peak 924 from c13no.peaks (4.07, 1.87, 25.04 ppm; 4.80 A): 1 out of 8 assignments used, quality = 1.00: * HA LEU 96 + HG LEU 96 OK 100 100 100 100 2.6-4.0 3.7=100 HD2 PRO 58 - HG LEU 96 poor 14 71 20 - 4.0-9.1 HD2 PRO 58 - HG LEU 396 far 0 71 0 - 5.8-15.2 HA GLU 85 - HG LEU 396 far 0 99 0 - 6.2-21.9 HA GLU 114 - HG LEU 396 far 0 81 0 - 6.6-21.3 HA LEU 96 - HG LEU 396 far 0 100 0 - 7.5-13.6 HA GLU 90 - HG LEU 96 far 0 60 0 - 9.0-11.9 HA GLU 114 - HG LEU 96 far 0 81 0 - 9.3-11.9 Violated in 0 structures by 0.00 A. Peak 926 from c13no.peaks (0.54, 0.54, 26.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 96 + QD1 LEU 96 OK 100 100 - 100 Peak 927 from c13no.peaks (4.07, 0.54, 26.34 ppm; 4.22 A): 1 out of 9 assignments used, quality = 1.00: * HA LEU 96 + QD1 LEU 96 OK 100 100 100 100 3.4-4.1 3.8=100 HD2 PRO 58 - QD1 LEU 96 far 5 71 8 - 4.3-7.6 HD2 PRO 58 - QD1 LEU 396 far 0 71 0 - 6.1-13.4 HA GLU 85 - QD1 LEU 396 far 0 99 0 - 6.3-18.6 HA GLU 114 - QD1 LEU 396 far 0 81 0 - 6.5-18.5 HA GLU 114 - QD1 LEU 96 far 0 81 0 - 7.4-9.4 HA GLU 90 - QD1 LEU 96 far 0 60 0 - 7.4-8.8 HA LEU 96 - QD1 LEU 396 far 0 100 0 - 7.5-12.4 HA GLU 85 - QD1 LEU 96 far 0 99 0 - 9.4-12.4 Violated in 0 structures by 0.00 A. Peak 929 from c13no.peaks (-0.07, -0.07, 21.49 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 96 + QD2 LEU 96 OK 100 100 - 100 Peak 931 from c13no.peaks (4.07, -0.07, 21.49 ppm; 3.33 A): 1 out of 9 assignments used, quality = 0.99: * HA LEU 96 + QD2 LEU 96 OK 99 100 100 99 1.6-3.0 3.8=67, 3.0/1189=37...(15) HD2 PRO 58 - QD2 LEU 96 poor 13 71 30 62 1.7-6.6 1760/1753=25...(8) HD2 PRO 58 - QD2 LEU 396 far 4 71 5 - 3.8-11.0 HA LEU 96 - QD2 LEU 396 far 0 100 0 - 5.6-10.0 HA GLU 85 - QD2 LEU 396 far 0 99 0 - 7.0-18.1 HA GLU 114 - QD2 LEU 396 far 0 81 0 - 7.1-16.5 HA GLU 114 - QD2 LEU 96 far 0 81 0 - 7.3-9.5 HA GLU 90 - QD2 LEU 96 far 0 60 0 - 7.5-10.2 HA GLU 90 - QD2 LEU 396 far 0 60 0 - 9.8-16.9 Violated in 1 structures by 0.00 A. Peak 932 from c13no.peaks (-0.07, 1.87, 25.04 ppm; 3.74 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 96 + HG LEU 96 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 96 - HG LEU 396 far 0 100 0 - 7.1-10.9 Violated in 0 structures by 0.00 A. Peak 933 from c13no.peaks (4.31, 0.87, 26.66 ppm; 4.32 A increased from 3.46 A): 2 out of 9 assignments used, quality = 1.00: * HA LEU 122 + QD1 LEU 122 OK 100 100 100 100 1.8-4.1 3.9=100 HA ARG 123 + QD1 LEU 122 OK 45 90 50 99 2.2-5.8 ~4039=53, ~3992=38...(16) HA GLN 107 - QD1 LEU 122 far 4 89 5 - 4.1-9.7 HB THR 56 - QD1 LEU 422 far 2 83 3 - 4.8-21.0 HA ARG 108 - QD1 LEU 122 far 0 100 0 - 7.3-11.4 HB2 SER 111 - QD1 LEU 422 far 0 100 0 - 7.6-21.3 HA3 GLY 110 - QD1 LEU 122 far 0 57 0 - 9.2-13.6 HA ALA 61 - QD1 LEU 422 far 0 99 0 - 9.3-18.5 HB2 SER 111 - QD1 LEU 122 far 0 100 0 - 9.9-14.1 Violated in 0 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 9 assignments used, quality = 1.00: * HA LEU 122 + QD2 LEU 122 OK 100 100 100 100 2.2-3.4 3.9=68, 563/2.1=58...(19) HA ARG 123 + QD2 LEU 122 OK 43 90 50 94 2.0-5.9 2.5/4039=52, 2.9/3992=37...(15) HA GLN 107 - QD2 LEU 122 far 0 89 0 - 4.6-10.9 HB THR 56 - QD2 LEU 422 far 0 83 0 - 5.2-22.7 HB2 SER 111 - QD2 LEU 422 far 0 100 0 - 6.9-23.3 HA3 GLY 110 - QD2 LEU 86 far 0 38 0 - 7.4-12.5 HB2 SER 111 - QD2 LEU 86 far 0 78 0 - 7.6-11.7 HA ARG 108 - QD2 LEU 122 far 0 100 0 - 8.7-12.9 HB2 SER 111 - QD2 LEU 386 far 0 78 0 - 9.0-20.9 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 HA GLU 113 - HA2 GLY 394 far 7 97 8 - 1.5-22.7 HD3 PRO 112 - HA2 GLY 394 far 0 87 0 - 3.7-23.3 HA ARG 66 - HA2 GLY 394 far 0 96 0 - 3.9-23.8 HA LYS 80 - HA2 GLY 394 far 0 100 0 - 4.6-30.7 HA LEU 62 - HA2 GLY 394 far 0 99 0 - 4.8-18.9 HA LEU 84 - HA2 GLY 394 far 0 71 0 - 4.8-26.4 HD3 PRO 58 - HA2 GLY 394 far 0 65 0 - 7.0-20.9 HD3 PRO 112 - HA2 GLY 94 far 0 87 0 - 7.2-13.3 HA VAL 104 - HA2 GLY 94 far 0 98 0 - 8.2-11.6 HA LEU 62 - HA2 GLY 94 far 0 99 0 - 9.4-12.2 HA LEU 45 - HA2 GLY 94 far 0 71 0 - 9.6-13.7 Violated in 0 structures by 0.00 A. Peak 944 from c13no.peaks (3.76, 3.79, 46.54 ppm; 2.40 A): 1 out of 7 assignments used, quality = 1.00: * HA2 GLY 94 + HA3 GLY 94 OK 100 100 100 100 1.8-1.8 1.8=100 HA LEU 62 - HA3 GLY 394 far 0 73 0 - 3.4-18.2 HA LEU 93 - HA3 GLY 94 far 0 100 0 - 5.1-5.4 HA LEU 84 - HA3 GLY 394 far 0 99 0 - 5.9-25.6 HA LEU 93 - HA3 GLY 394 far 0 100 0 - 8.0-19.9 HA LEU 62 - HA3 GLY 94 far 0 73 0 - 8.5-11.7 HA LEU 45 - HA3 GLY 94 far 0 99 0 - 8.6-12.1 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 8 assignments used, quality = 1.00: * HA2 GLY 57 + HA3 GLY 57 OK 100 100 100 100 1.8-1.8 1.8=100 HA2 GLY 57 - HA3 GLY 357 far 13 100 13 - 1.5-14.9 HA GLU 53 - HA3 GLY 357 far 0 71 0 - 3.9-13.8 HA GLU 60 - HA3 GLY 357 far 0 92 0 - 4.4-13.7 HA GLU 60 - HA3 GLY 57 far 0 92 0 - 4.5-7.9 HA GLU 53 - HA3 GLY 57 far 0 71 0 - 5.7-7.8 HA LEU 118 - HA3 GLY 57 far 0 90 0 - 9.5-13.3 HA LEU 118 - HA3 GLY 357 far 0 90 0 - 9.6-20.8 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 HA3 GLY 57 - HA2 GLY 357 far 13 100 13 - 1.5-14.9 HA PRO 126 - HA2 GLY 57 far 0 93 0 - 10.0-21.9 Violated in 0 structures by 0.00 A. Peak 951 from c13no.peaks (4.21, 4.21, 45.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 57 + HA2 GLY 57 OK 100 100 - 100 Peak 953 from c13no.peaks (4.21, 4.21, 46.72 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 39 + HA3 GLY 39 OK 100 100 - 100 Peak 954 from c13no.peaks (4.06, 4.21, 46.72 ppm; 2.80 A): 1 out of 3 assignments used, quality = 1.00: * HA2 GLY 39 + HA3 GLY 39 OK 100 100 100 100 1.8-1.8 1.8=100 HA ALA 42 - HA3 GLY 39 far 0 100 0 - 6.7-7.5 HA ALA 43 - HA3 GLY 39 far 0 92 0 - 8.7-9.5 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 GLU 76 - HA2 GLY 339 far 0 87 0 - 9.2-36.0 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 2 assignments used, quality = 1.00: * HG3 PRO 40 + HA PRO 40 OK 100 100 100 100 3.9-3.9 3.8=100 QB PRO 75 - HA PRO 340 far 0 78 0 - 9.0-26.4 Violated in 0 structures by 0.00 A. Peak 971 from c13no.peaks (3.70, 3.70, 50.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 40 + HD3 PRO 40 OK 100 100 - 100 Peak 974 from c13no.peaks (2.11, 2.11, 27.95 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 PRO 40 + HG3 PRO 40 OK 100 100 - 100 HG3 PRO 98 + HG3 PRO 98 OK 64 64 - 100 Peak 978 from c13no.peaks (4.09, 4.61, 66.09 ppm; 5.50 A): 2 out of 11 assignments used, quality = 1.00: * HD2 PRO 58 + HA PRO 58 OK 100 100 100 100 3.6-3.6 3.6=100 HA TYR 52 + HA PRO 58 OK 80 97 85 97 3.0-6.6 3.7/42=81, 2068/46=66 HA LEU 96 - HA PRO 358 poor 16 71 23 - 4.4-12.9 HA LEU 96 - HA PRO 58 poor 13 71 70 26 2.9-7.1 ~3333=16, ~1183=5...(4) HD2 PRO 58 - HA PRO 358 far 5 100 5 - 5.5-13.1 HA TYR 52 - HA PRO 358 far 5 97 5 - 4.5-10.9 HA ALA 63 - HA PRO 358 far 5 97 5 - 5.7-14.9 HA GLN 64 - HA PRO 358 far 0 60 0 - 8.1-17.2 HA ALA 63 - HA PRO 58 far 0 97 0 - 8.5-11.0 HA GLU 114 - HA PRO 58 far 0 100 0 - 9.6-12.9 HA GLU 114 - HA PRO 358 far 0 100 0 - 9.9-17.2 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 15 assignments used, quality = 1.00: * HD3 PRO 58 + HA PRO 58 OK 100 100 100 100 3.6-4.1 3.6=100 HA GLU 54 - HA PRO 58 far 16 90 18 - 3.9-7.6 HD2 PRO 97 - HA PRO 58 far 12 100 13 - 3.4-7.7 HD2 PRO 97 - HA PRO 358 far 7 100 8 - 4.3-14.0 HD3 PRO 58 - HA PRO 358 far 5 100 5 - 3.7-11.6 HA GLU 113 - HA PRO 358 far 0 89 0 - 6.4-13.2 HA GLU 113 - HA PRO 58 far 0 89 0 - 6.6-11.2 HD3 PRO 98 - HA PRO 358 far 0 83 0 - 6.6-19.2 HA GLU 54 - HA PRO 358 far 0 90 0 - 6.7-12.0 HA3 GLY 94 - HA PRO 58 far 0 65 0 - 6.9-11.6 HA3 GLY 94 - HA PRO 358 far 0 65 0 - 8.0-17.9 HD3 PRO 98 - HA PRO 58 far 0 83 0 - 8.3-12.9 HD3 PRO 112 - HA PRO 58 far 0 98 0 - 9.0-12.7 HA VAL 104 - HA PRO 58 far 0 87 0 - 9.5-12.1 QA GLY 128 - HA PRO 58 far 0 76 0 - 9.8-21.7 Violated in 0 structures by 0.00 A. Peak 982 from c13no.peaks (2.19, 2.19, 27.95 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 PRO 58 + HG3 PRO 58 OK 100 100 - 100 HG2 PRO 98 + HG2 PRO 98 OK 65 65 - 100 Peak 983 from c13no.peaks (3.81, 2.19, 27.95 ppm; 3.22 A): 2 out of 31 assignments used, quality = 1.00: * HD3 PRO 58 + HG3 PRO 58 OK 100 100 100 100 2.3-2.7 2.3=100 HD3 PRO 98 + HG2 PRO 98 OK 50 50 100 100 2.3-3.0 2.3=100 HD3 PRO 58 - HG3 PRO 358 far 5 100 5 - 3.4-13.5 HD2 PRO 97 - HG3 PRO 358 lone 4 100 33 10 1.7-17.2 2141/2.3=3, 2146/2.3=2...(4) QA GLY 128 - HG2 PRO 98 far 1 45 3 - 2.0-22.1 HD3 PRO 98 - HG3 PRO 358 far 0 83 0 - 4.6-22.2 HD3 PRO 58 - HG2 PRO 398 far 0 69 0 - 5.1-22.9 HA GLU 54 - HG3 PRO 58 far 0 90 0 - 5.3-8.7 HA GLU 54 - HG2 PRO 398 far 0 56 0 - 5.3-20.9 HA GLU 54 - HG3 PRO 358 far 0 90 0 - 5.7-13.4 HA3 GLY 94 - HG3 PRO 358 far 0 65 0 - 5.7-21.6 HA GLU 113 - HG2 PRO 398 far 0 55 0 - 5.8-26.9 HA GLU 113 - HG3 PRO 58 far 0 89 0 - 6.4-10.1 HD2 PRO 126 - HG2 PRO 98 far 0 66 0 - 6.4-19.3 HD2 PRO 97 - HG3 PRO 58 far 0 100 0 - 6.8-10.3 HA GLU 113 - HG3 PRO 358 far 0 89 0 - 7.0-15.8 HD2 PRO 97 - HG2 PRO 98 far 0 68 0 - 7.0-7.3 HD3 PRO 112 - HG2 PRO 398 far 0 64 0 - 7.1-29.3 HA VAL 104 - HG3 PRO 58 far 0 87 0 - 7.4-11.3 QA GLY 128 - HG2 PRO 398 far 0 45 0 - 7.6-26.8 HA GLU 54 - HG2 PRO 98 far 0 56 0 - 8.4-14.5 HD2 PRO 97 - HG2 PRO 398 far 0 68 0 - 8.6-18.7 HA2 GLY 110 - HG2 PRO 398 far 0 68 0 - 8.6-33.5 HD2 PRO 126 - HG2 PRO 398 far 0 66 0 - 8.6-30.1 QA GLY 128 - HG3 PRO 58 far 0 76 0 - 9.0-20.3 HA GLU 81 - HG2 PRO 398 far 0 53 0 - 9.5-35.2 HD3 PRO 112 - HG3 PRO 58 far 0 98 0 - 9.7-13.0 HA VAL 104 - HG2 PRO 398 far 0 53 0 - 9.7-26.8 HD3 PRO 112 - HG3 PRO 358 far 0 98 0 - 9.7-18.2 HA3 GLY 94 - HG3 PRO 58 far 0 65 0 - 9.8-14.5 HD3 PRO 98 - HG3 PRO 58 far 0 83 0 - 9.8-14.8 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 16 assignments used, quality = 1.00: * HD2 PRO 58 + HG3 PRO 58 OK 100 100 100 100 2.3-3.0 2.3=100 HA GLU 114 - HG2 PRO 398 far 7 68 10 - 3.7-29.9 HA TYR 52 - HG3 PRO 358 far 2 97 3 - 3.5-12.3 HA LEU 96 - HG3 PRO 358 lone 1 71 30 6 1.5-16.2 3341/2.3=2, 3345/2.3=2 HD2 PRO 58 - HG3 PRO 358 far 0 100 0 - 4.7-13.3 HA LEU 96 - HG3 PRO 58 far 0 71 0 - 5.2-9.9 HD2 PRO 58 - HG2 PRO 398 far 0 69 0 - 5.4-21.3 HA GLU 85 - HG2 PRO 398 far 0 53 0 - 6.0-31.2 HA TYR 52 - HG3 PRO 58 far 0 97 0 - 6.8-9.7 HA ALA 63 - HG3 PRO 358 far 0 97 0 - 6.9-17.3 HA GLU 114 - HG3 PRO 58 far 0 100 0 - 7.6-10.8 HA ALA 63 - HG3 PRO 58 far 0 97 0 - 8.1-13.8 HA GLN 64 - HG3 PRO 358 far 0 60 0 - 8.3-20.4 HA LEU 96 - HG2 PRO 98 far 0 41 0 - 8.6-8.8 HA GLU 114 - HG3 PRO 358 far 0 100 0 - 9.8-19.7 HA TYR 52 - HG2 PRO 98 far 0 63 0 - 10.0-15.1 Violated in 0 structures by 0.00 A. Peak 986 from c13no.peaks (4.61, 2.19, 27.95 ppm; 4.29 A): 1 out of 4 assignments used, quality = 1.00: * HA PRO 58 + HG3 PRO 58 OK 100 100 100 100 3.9-4.0 3.8=100 HA PRO 58 - HG3 PRO 358 far 5 100 5 - 4.3-12.3 HA GLU 125 - HG2 PRO 98 far 0 48 0 - 6.9-18.7 HA PRO 58 - HG2 PRO 398 far 0 69 0 - 8.8-20.9 Violated in 0 structures by 0.00 A. Peak 989 from c13no.peaks (4.09, 4.09, 50.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 58 + HD2 PRO 58 OK 100 100 - 100 Peak 990 from c13no.peaks (3.81, 3.81, 50.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 58 + HD3 PRO 58 OK 100 100 - 100 Peak 993 from c13no.peaks (2.19, 2.19, 27.95 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 PRO 58 + HG3 PRO 58 OK 100 100 - 100 HG2 PRO 98 + HG2 PRO 98 OK 65 65 - 100 Peak 995 from c13no.peaks (2.26, 4.09, 50.28 ppm; 3.71 A): 1 out of 9 assignments used, quality = 1.00: * HG2 PRO 58 + HD2 PRO 58 OK 100 100 100 100 2.3-3.0 2.3=100 HB VAL 119 - HD2 PRO 58 poor 20 98 20 - 3.1-6.5 QG GLU 54 - HD2 PRO 358 far 12 100 13 - 2.0-11.1 QG GLU 54 - HD2 PRO 58 far 10 100 10 - 4.0-7.9 HG2 PRO 97 - HD2 PRO 358 far 4 76 5 - 4.2-16.6 HG2 PRO 58 - HD2 PRO 358 far 0 100 0 - 5.6-13.8 HG2 PRO 97 - HD2 PRO 58 far 0 76 0 - 5.7-9.9 HB VAL 119 - HD2 PRO 358 far 0 98 0 - 7.9-16.4 HB2 GLN 64 - HD2 PRO 358 far 0 78 0 - 8.7-20.4 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 4 assignments used, quality = 1.00: * HG3 PRO 58 + HD2 PRO 58 OK 100 100 100 100 2.3-3.0 2.3=100 HG3 PRO 58 - HD2 PRO 358 far 0 100 0 - 4.7-13.3 HG2 PRO 98 - HD2 PRO 358 far 0 99 0 - 5.4-21.3 HG3 GLU 113 - HD2 PRO 358 far 0 60 0 - 9.5-18.6 Violated in 0 structures by 0.00 A. Peak 997 from c13no.peaks (2.26, 2.26, 27.95 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 PRO 58 + HG2 PRO 58 OK 100 100 - 100 HG2 PRO 40 + HG2 PRO 40 OK 98 98 - 100 Peak 999 from c13no.peaks (4.00, 4.35, 64.12 ppm; 4.54 A): 1 out of 4 assignments used, quality = 1.00: * HD2 PRO 75 + HA PRO 75 OK 100 100 100 100 4.1-4.1 3.6=100 HB3 SER 79 - HA PRO 75 far 0 100 0 - 5.7-6.3 HA GLN 71 - HA PRO 75 far 0 81 0 - 8.6-9.7 HB3 SER 79 - HA PRO 375 far 0 100 0 - 9.9-25.6 Violated in 0 structures by 0.00 A. Peak 1000 from c13no.peaks (3.18, 4.35, 64.12 ppm; 5.22 A): 1 out of 4 assignments used, quality = 1.00: * HD3 PRO 75 + HA PRO 75 OK 100 100 100 100 3.6-3.6 3.6=100 HD3 ARG 70 - HA PRO 75 far 2 93 3 - 5.5-8.6 QD ARG 74 - HA PRO 75 far 2 89 3 - 5.6-7.4 HD2 ARG 44 - HA PRO 375 far 0 100 0 - 6.4-31.0 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; 3.86 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 75 + HD3 PRO 75 OK 100 100 100 100 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 1006 from c13no.peaks (4.35, 4.00, 51.25 ppm; 4.21 A increased from 3.74 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 75 + HD2 PRO 75 OK 100 100 100 100 4.1-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 1009 from c13no.peaks (2.09, 3.18, 51.25 ppm; 4.34 A): 1 out of 2 assignments used, quality = 1.00: * QB PRO 75 + HD3 PRO 75 OK 100 100 100 100 2.9-2.9 2.9=100 HG3 PRO 40 - HD3 PRO 375 far 0 78 0 - 9.5-31.7 Violated in 0 structures by 0.00 A. Peak 1010 from c13no.peaks (1.99, 3.18, 51.25 ppm; 3.80 A): 2 out of 6 assignments used, quality = 1.00: * QG PRO 75 + HD3 PRO 75 OK 100 100 100 100 2.2-2.2 2.2=100 QB ARG 70 + HD3 PRO 75 OK 98 99 100 100 1.7-3.8 2.5/2688=57, 2.5/2678=48...(17) QB GLU 76 - HD3 PRO 75 far 0 100 0 - 5.4-6.0 QB GLN 82 - HD3 PRO 75 far 0 96 0 - 7.0-8.9 HB2 GLU 81 - HD3 PRO 75 far 0 65 0 - 8.9-10.3 HB2 GLU 81 - HD3 PRO 375 far 0 65 0 - 9.3-22.7 Violated in 0 structures by 0.00 A. Peak 1013 from c13no.peaks (1.99, 1.99, 27.63 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG PRO 75 + QG PRO 75 OK 100 100 - 100 HG LEU 93 + HG LEU 93 OK 93 93 - 100 Peak 1016 from c13no.peaks (3.60, 4.46, 62.99 ppm; 5.50 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 109 + HA PRO 109 OK 100 100 100 100 3.6-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 1017 from c13no.peaks (1.75, 4.46, 62.99 ppm; 4.63 A): 1 out of 5 assignments used, quality = 1.00: * HG3 PRO 109 + HA PRO 109 OK 100 100 100 100 3.9-4.0 3.8=100 HB2 ARG 108 - HA PRO 109 lone 0 92 48 1 4.7-6.0 HG LEU 89 - HA PRO 109 far 0 89 0 - 6.2-10.7 HG3 ARG 103 - HA PRO 109 far 0 100 0 - 8.9-14.2 QD LYS 80 - HA PRO 109 far 0 99 0 - 9.2-19.5 Violated in 0 structures by 0.00 A. Peak 1018 from c13no.peaks (1.89, 4.46, 62.99 ppm; 3.65 A): 1 out of 4 assignments used, quality = 1.00: * HB3 PRO 109 + HA PRO 109 OK 100 100 100 100 2.7-2.7 2.3=100 HG LEU 96 - HA PRO 109 far 0 96 0 - 9.1-12.4 HB3 PRO 112 - HA PRO 109 far 0 78 0 - 9.5-10.3 QB ALA 61 - HA PRO 109 far 0 99 0 - 10.0-13.7 Violated in 0 structures by 0.00 A. Peak 1019 from c13no.peaks (3.66, 3.66, 50.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 109 + HD2 PRO 109 OK 100 100 - 100 Peak 1020 from c13no.peaks (3.60, 3.60, 50.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 109 + HD3 PRO 109 OK 100 100 - 100 Peak 1025 from c13no.peaks (1.89, 1.89, 32.18 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PRO 109 + HB3 PRO 109 OK 100 100 - 100 Peak 1027 from c13no.peaks (2.10, 2.10, 28.28 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 PRO 109 + HG2 PRO 109 OK 100 100 - 100 HG3 PRO 97 + HG3 PRO 97 OK 98 98 - 100 HG3 PRO 98 + HG3 PRO 98 OK 98 98 - 100 Peak 1029 from c13no.peaks (1.75, 1.75, 28.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 PRO 109 + HG3 PRO 109 OK 100 100 - 100 Peak 1031 from c13no.peaks (4.13, 4.13, 51.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 112 + HD2 PRO 112 OK 100 100 - 100 Peak 1032 from c13no.peaks (3.81, 3.81, 51.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 112 + HD3 PRO 112 OK 100 100 - 100 Peak 1035 from c13no.peaks (3.81, 3.98, 66.42 ppm; 4.16 A): 2 out of 20 assignments used, quality = 1.00: * HD3 PRO 112 + HA PRO 112 OK 100 100 100 100 3.6-3.6 3.6=100 HA GLU 113 + HA PRO 112 OK 43 99 48 92 4.6-4.8 3.6/3803=40, 567/3804=31...(9) HA3 GLY 94 - HA PRO 412 far 11 87 13 - 2.1-21.4 HA LEU 62 - HA PRO 112 far 4 71 5 - 4.1-7.0 HD2 PRO 97 - HA PRO 412 far 2 96 3 - 4.4-19.6 HA VAL 104 - HA PRO 112 far 0 98 0 - 6.2-11.9 HA ARG 48 - HA PRO 412 far 0 63 0 - 6.4-22.2 HD3 PRO 98 - HA PRO 412 far 0 60 0 - 6.5-24.9 HA GLU 113 - HA PRO 412 far 0 99 0 - 6.5-14.1 HA GLU 81 - HA PRO 112 far 0 65 0 - 7.9-13.1 HA2 GLY 110 - HA PRO 112 far 0 95 0 - 7.9-8.3 HA3 GLY 94 - HA PRO 112 far 0 87 0 - 7.9-10.7 HA LEU 62 - HA PRO 412 far 0 71 0 - 8.0-12.3 HD3 PRO 58 - HA PRO 112 far 0 98 0 - 8.6-11.4 HD3 PRO 112 - HA PRO 412 far 0 100 0 - 8.6-13.7 HA GLU 54 - HA PRO 412 far 0 71 0 - 8.8-19.3 HA ARG 66 - HA PRO 112 far 0 99 0 - 8.8-12.5 HA GLU 81 - HA PRO 412 far 0 65 0 - 9.0-19.4 HD2 PRO 97 - HA PRO 112 far 0 96 0 - 9.6-14.3 HA ARG 66 - HA PRO 412 far 0 99 0 - 10.0-17.6 Violated in 0 structures by 0.00 A. Peak 1036 from c13no.peaks (4.13, 3.98, 66.42 ppm; 4.28 A): 1 out of 5 assignments used, quality = 1.00: * HD2 PRO 112 + HA PRO 112 OK 100 100 100 100 3.6-4.1 3.6=100 HA PHE 50 - HA PRO 412 far 0 99 0 - 6.3-19.2 HA GLN 64 - HA PRO 412 far 0 95 0 - 7.0-17.2 HD2 PRO 112 - HA PRO 412 far 0 100 0 - 7.8-14.4 HA PRO 98 - HA PRO 412 far 0 63 0 - 7.9-24.8 Violated in 0 structures by 0.00 A. Peak 1037 from c13no.peaks (1.91, 3.98, 66.42 ppm; 3.75 A): 1 out of 11 assignments used, quality = 1.00: * HB3 PRO 112 + HA PRO 112 OK 100 100 100 100 2.3-2.3 2.3=100 HB2 LEU 93 - HA PRO 112 far 8 78 10 - 2.5-7.8 HB2 LEU 93 - HA PRO 412 far 0 78 0 - 4.4-19.4 QB ALA 61 - HA PRO 112 far 0 92 0 - 4.5-7.3 HB3 PRO 109 - HA PRO 112 far 0 78 0 - 4.9-5.7 HB3 GLU 113 - HA PRO 412 far 0 97 0 - 6.1-16.4 HG LEU 118 - HA PRO 112 far 0 68 0 - 6.2-7.8 HB3 GLU 113 - HA PRO 112 far 0 97 0 - 6.3-6.6 QB ALA 61 - HA PRO 412 far 0 92 0 - 7.5-10.5 HB3 PRO 112 - HA PRO 412 far 0 100 0 - 7.7-12.0 HB3 ARG 103 - HA PRO 112 far 0 99 0 - 9.4-15.9 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): 1 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 HG2 GLN 91 - HA PRO 412 far 0 90 0 - 5.2-18.7 HG3 PRO 112 - HA PRO 412 far 0 100 0 - 5.8-12.0 HG2 GLN 91 - HA PRO 112 far 0 90 0 - 6.9-10.5 HB ILE 100 - HA PRO 412 far 0 99 0 - 7.4-20.0 HB ILE 100 - HA PRO 112 far 0 99 0 - 7.6-13.4 HG LEU 87 - HA PRO 112 far 0 95 0 - 9.0-13.3 HG2 ARG 103 - HA PRO 112 far 0 97 0 - 9.6-16.6 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 HG3 PRO 97 - HB3 PRO 412 far 0 100 0 - 4.0-21.9 QB GLN 59 - HB3 PRO 112 far 0 96 0 - 5.0-9.2 QB GLU 85 - HB3 PRO 112 far 0 71 0 - 5.0-8.3 QB GLN 59 - HB3 PRO 412 far 0 96 0 - 5.2-13.2 HB3 PRO 58 - HB3 PRO 112 far 0 76 0 - 5.4-10.0 HB2 PRO 112 - HB3 PRO 412 far 0 100 0 - 5.9-9.8 QB GLU 114 - HB3 PRO 112 far 0 90 0 - 6.8-8.1 HG2 PRO 109 - HB3 PRO 112 far 0 99 0 - 7.0-9.5 HB2 GLU 60 - HB3 PRO 412 far 0 63 0 - 7.7-14.9 HB2 GLU 60 - HB3 PRO 112 far 0 63 0 - 8.5-12.4 QB GLU 85 - HB3 PRO 412 far 0 71 0 - 8.9-14.3 QB GLN 105 - HB3 PRO 412 far 0 100 0 - 9.0-20.8 QB GLU 67 - HB3 PRO 412 far 0 73 0 - 9.0-16.0 QB GLN 105 - HB3 PRO 112 far 0 100 0 - 9.4-13.9 QB GLU 67 - HB3 PRO 112 far 0 73 0 - 9.4-11.7 HG3 PRO 98 - HB3 PRO 412 far 0 100 0 - 9.5-27.1 HB3 PRO 58 - HB3 PRO 412 far 0 76 0 - 9.9-13.7 Violated in 0 structures by 0.00 A. Peak 1042 from c13no.peaks (3.98, 1.91, 32.80 ppm; 3.94 A): 2 out of 12 assignments used, quality = 1.00: * HA PRO 112 + HB3 PRO 112 OK 100 100 100 100 2.3-2.3 2.3=100 HA PHE 92 + HB3 PRO 112 OK 36 95 48 81 3.8-6.5 3.0/1166=29...(11) HA GLN 59 - HB3 PRO 112 far 6 73 8 - 4.4-8.0 HA GLN 91 - HB3 PRO 412 far 0 97 0 - 5.0-18.5 HA PHE 92 - HB3 PRO 412 far 0 95 0 - 5.5-14.5 HB3 SER 111 - HB3 PRO 112 far 0 93 0 - 5.6-7.0 HA GLN 91 - HB3 PRO 112 far 0 97 0 - 6.0-9.3 HA GLN 59 - HB3 PRO 412 far 0 73 0 - 6.6-12.6 HA PRO 112 - HB3 PRO 412 far 0 100 0 - 7.7-12.0 HA GLN 105 - HB3 PRO 112 far 0 99 0 - 8.9-13.5 HA GLN 82 - HB3 PRO 112 far 0 65 0 - 9.4-13.7 HA ARG 46 - HB3 PRO 412 far 0 100 0 - 9.6-24.1 Violated in 0 structures by 0.00 A. Peak 1045 from c13no.peaks (2.54, 2.54, 28.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 PRO 112 + HG2 PRO 112 OK 100 100 - 100 Peak 1049 from c13no.peaks (3.98, 2.54, 28.60 ppm; 4.09 A): 1 out of 13 assignments used, quality = 1.00: * HA PRO 112 + HG2 PRO 112 OK 100 100 100 100 3.9-4.0 3.8=100 HB3 SER 111 - HG2 PRO 112 far 5 93 5 - 4.0-6.3 HA GLN 91 - HG2 PRO 412 far 2 97 3 - 3.3-19.8 HA PHE 92 - HG2 PRO 412 far 0 95 0 - 5.1-16.2 HA PHE 92 - HG2 PRO 112 far 0 95 0 - 5.2-8.7 HA GLN 59 - HG2 PRO 112 far 0 73 0 - 6.0-9.2 HA GLN 91 - HG2 PRO 112 far 0 97 0 - 6.6-10.8 HA PRO 112 - HG2 PRO 412 far 0 100 0 - 6.6-12.9 HA GLN 82 - HG2 PRO 112 far 0 65 0 - 7.2-11.7 HA ARG 46 - HG2 PRO 412 far 0 100 0 - 7.8-24.3 HA GLN 59 - HG2 PRO 412 far 0 73 0 - 8.1-12.7 HB3 SER 111 - HG2 PRO 412 far 0 93 0 - 8.1-16.8 HA GLN 105 - HG2 PRO 412 far 0 99 0 - 9.9-23.7 Violated in 0 structures by 0.00 A. Peak 1050 from c13no.peaks (2.54, 1.82, 28.60 ppm; 3.43 A): 1 out of 3 assignments used, quality = 1.00: * HG2 PRO 112 + HG3 PRO 112 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 PRO 112 - HG3 PRO 412 far 0 100 0 - 4.7-11.6 HB3 CYS 69 - HG3 PRO 112 far 0 63 0 - 7.1-12.9 Violated in 0 structures by 0.00 A. Peak 1051 from c13no.peaks (1.82, 1.82, 28.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 PRO 112 + HG3 PRO 112 OK 100 100 - 100 Peak 1052 from c13no.peaks (3.98, 1.82, 28.60 ppm; 4.07 A increased from 3.83 A): 1 out of 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 GLN 91 - HG3 PRO 412 far 5 97 5 - 3.6-19.3 HA PHE 92 - HG3 PRO 112 far 5 95 5 - 4.1-9.3 HA PHE 92 - HG3 PRO 412 far 2 95 3 - 3.8-15.8 HB3 SER 111 - HG3 PRO 112 far 0 93 0 - 5.0-6.2 HA GLN 91 - HG3 PRO 112 far 0 97 0 - 5.3-11.9 HA PRO 112 - HG3 PRO 412 far 0 100 0 - 5.8-12.0 HA GLN 59 - HG3 PRO 112 far 0 73 0 - 6.3-9.3 HA GLN 82 - HG3 PRO 112 far 0 65 0 - 7.7-12.3 HA GLN 59 - HG3 PRO 412 far 0 73 0 - 7.9-12.8 HA ARG 46 - HG3 PRO 412 far 0 100 0 - 8.1-24.6 HB3 SER 111 - HG3 PRO 412 far 0 93 0 - 8.1-16.6 HA GLN 105 - HG3 PRO 412 far 0 99 0 - 8.2-22.7 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 3.6-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 1058 from c13no.peaks (1.98, 4.44, 63.95 ppm; 3.60 A): 1 out of 7 assignments used, quality = 1.00: * HB3 PRO 126 + HA PRO 126 OK 100 100 100 100 2.3-2.3 2.3=100 QB ARG 123 - HA PRO 126 far 0 99 0 - 6.5-10.4 HB3 PRO 98 - HA PRO 126 far 0 99 0 - 7.1-21.6 HB2 GLU 53 - HA PRO 426 far 0 99 0 - 8.2-30.4 HB2 ARG 103 - HA PRO 126 far 0 93 0 - 8.6-15.6 QB ARG 123 - HA PRO 426 far 0 99 0 - 9.5-24.2 HB2 GLU 53 - HA PRO 126 far 0 99 0 - 9.6-23.2 Violated in 0 structures by 0.00 A. Peak 1059 from c13no.peaks (2.07, 4.44, 63.95 ppm; 3.96 A): 1 out of 6 assignments used, quality = 1.00: * QG PRO 126 + HA PRO 126 OK 100 100 100 100 3.5-3.5 3.5=100 QB GLU 99 - HA PRO 126 far 2 78 3 - 1.9-15.3 HB2 GLU 125 - HA PRO 126 far 0 98 0 - 4.6-6.2 HB2 GLN 101 - HA PRO 126 far 0 97 0 - 8.9-21.7 QB GLN 105 - HA PRO 126 far 0 65 0 - 9.6-20.3 HG3 GLN 101 - HA PRO 126 far 0 92 0 - 9.9-20.8 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 10 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 - 3.1-4.3 QG GLU 99 - HB3 PRO 126 far 0 68 0 - 4.4-14.8 QG GLU 125 - HB3 PRO 126 far 0 99 0 - 4.7-7.1 HG2 PRO 97 - HB3 PRO 126 far 0 63 0 - 8.0-19.3 QG GLU 125 - HB2 PRO 409 far 0 95 0 - 8.8-27.9 HG2 PRO 97 - HB2 PRO 409 far 0 59 0 - 9.5-24.2 QG GLU 99 - HB2 PRO 409 far 0 64 0 - 9.5-24.8 HB VAL 88 - HB2 PRO 109 far 0 93 0 - 9.8-13.4 HB2 GLN 64 - HB2 PRO 409 far 0 56 0 - 9.8-22.7 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 8 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 5 90 5 - 3.5-7.1 HD3 PRO 98 - QG PRO 126 far 0 95 0 - 7.8-19.3 HA VAL 104 - QG PRO 126 far 0 71 0 - 8.1-17.3 QA GLY 128 - QG PRO 426 far 0 90 0 - 8.4-30.7 HA GLU 54 - QG PRO 126 far 0 98 0 - 9.2-17.6 HD3 PRO 98 - QG PRO 426 far 0 95 0 - 9.4-27.2 HA2 GLY 110 - QG PRO 426 far 0 100 0 - 9.6-34.2 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 17 assignments used, quality = 1.00: * HB2 PRO 38 + HB3 PRO 38 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 89 - HB2 PRO 112 far 0 87 0 - 4.1-7.9 HG2 PRO 97 - HB2 PRO 412 far 0 71 0 - 4.2-21.7 HB2 LEU 89 - HB2 PRO 412 far 0 87 0 - 5.9-15.3 HG3 GLU 114 - HB2 PRO 112 far 0 86 0 - 6.0-7.5 QG GLU 54 - HB2 PRO 412 far 0 86 0 - 6.0-19.5 HG3 GLU 85 - HB2 PRO 112 far 0 83 0 - 6.5-12.2 HG2 PRO 58 - HB2 PRO 112 far 0 85 0 - 7.4-10.3 HB2 GLN 64 - HB2 PRO 412 far 0 73 0 - 7.9-14.5 HB VAL 119 - HB2 PRO 112 far 0 86 0 - 7.9-12.0 HB VAL 119 - HB2 PRO 412 far 0 86 0 - 7.9-16.3 HB2 GLN 64 - HB2 PRO 112 far 0 73 0 - 8.2-11.5 HG2 PRO 40 - HB3 PRO 38 far 0 100 0 - 8.5-9.3 HG3 GLU 85 - HB3 PRO 338 far 0 99 0 - 9.5-38.0 HG3 GLU 85 - HB2 PRO 412 far 0 83 0 - 9.5-17.3 HG3 GLU 114 - HB2 PRO 412 far 0 86 0 - 9.5-16.1 HG2 PRO 97 - HB2 PRO 112 far 0 71 0 - 9.7-17.8 Violated in 0 structures by 0.00 A. Peak 1074 from c13no.peaks (4.52, 2.08, 32.81 ppm; 3.45 A): 1 out of 6 assignments used, quality = 1.00: * HA PRO 38 + HB3 PRO 38 OK 100 100 100 100 2.7-2.7 2.3=100 HA ALA 95 - HB2 PRO 412 far 7 57 13 - 2.1-18.3 HA CYS 49 - HB2 PRO 412 far 0 83 0 - 5.4-22.4 HA LEU 87 - HB2 PRO 112 far 0 53 0 - 7.7-11.6 HA ALA 95 - HB2 PRO 112 far 0 57 0 - 8.4-12.4 HA LEU 87 - HB2 PRO 412 far 0 53 0 - 9.0-18.4 Violated in 0 structures by 0.00 A. Peak 1075 from c13no.peaks (2.08, 2.08, 32.81 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 PRO 38 + HB3 PRO 38 OK 100 100 - 100 HB2 PRO 112 + HB2 PRO 112 OK 70 70 - 100 Peak 1077 from c13no.peaks (2.04, 2.04, 26.98 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG PRO 38 + QG PRO 38 OK 100 100 - 100 HG LEU 68 + HG LEU 68 OK 98 98 - 100 Peak 1079 from c13no.peaks (3.93, 3.93, 51.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PRO 38 + QD PRO 38 OK 100 100 - 100 Peak 1081 from c13no.peaks (3.83, 4.16, 66.36 ppm; 4.40 A): 1 out of 11 assignments used, quality = 1.00: * HD3 PRO 98 + HA PRO 98 OK 100 100 100 100 3.6-4.1 3.6=100 QA GLY 128 - HA PRO 98 far 0 100 0 - 5.5-22.1 HD3 PRO 58 - HA PRO 398 far 0 83 0 - 5.7-22.7 HA GLU 81 - HA PRO 398 far 0 100 0 - 5.8-33.5 HD2 PRO 97 - HA PRO 98 far 0 89 0 - 6.5-7.1 HA GLU 54 - HA PRO 398 far 0 100 0 - 8.0-20.8 HD3 PRO 112 - HA PRO 398 far 0 60 0 - 8.2-27.3 HA GLU 54 - HA PRO 98 far 0 100 0 - 8.9-15.3 HD2 PRO 126 - HA PRO 98 far 0 95 0 - 9.0-19.6 HD2 PRO 97 - HA PRO 398 far 0 89 0 - 9.8-18.3 QA GLY 128 - HA PRO 398 far 0 100 0 - 9.8-26.9 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 12 assignments used, quality = 1.00: * HG3 PRO 98 + HA PRO 98 OK 100 100 100 100 4.0-4.0 3.8=100 QB GLU 85 - HA PRO 398 far 2 81 3 - 2.2-28.3 QB GLU 114 - HA PRO 398 far 0 96 0 - 5.2-26.9 QB GLN 105 - HA PRO 98 far 0 99 0 - 5.5-8.0 HB2 LEU 118 - HA PRO 398 far 0 85 0 - 6.3-28.1 HG3 PRO 97 - HA PRO 98 far 0 100 0 - 6.8-6.8 HB2 PRO 112 - HA PRO 398 far 0 100 0 - 7.3-24.3 QB GLN 59 - HA PRO 398 far 0 99 0 - 7.8-23.6 HB3 PRO 58 - HA PRO 398 far 0 65 0 - 8.2-20.9 HB3 PRO 58 - HA PRO 98 far 0 65 0 - 9.3-13.8 HG3 PRO 97 - HA PRO 398 far 0 100 0 - 9.6-19.2 HB2 LEU 118 - HA PRO 98 far 0 85 0 - 9.9-13.9 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 15 assignments used, quality = 1.00: * HB3 PRO 98 + HA PRO 98 OK 100 100 100 100 2.3-2.7 2.3=100 HB2 GLU 113 - HA PRO 398 far 2 63 3 - 3.5-28.7 QB ARG 123 - HA PRO 398 far 0 92 0 - 4.3-21.1 HB2 ARG 103 - HA PRO 98 far 0 99 0 - 6.1-9.1 HB VAL 104 - HA PRO 98 far 0 76 0 - 6.8-10.2 QB GLN 82 - HA PRO 398 far 0 97 0 - 6.8-33.4 HG LEU 93 - HA PRO 98 far 0 99 0 - 6.9-11.7 HB2 GLU 53 - HA PRO 98 far 0 92 0 - 7.0-17.0 HB2 GLU 81 - HA PRO 398 far 0 71 0 - 7.1-34.9 QB GLU 54 - HA PRO 398 far 0 60 0 - 7.4-17.9 QB GLU 54 - HA PRO 98 far 0 60 0 - 7.8-13.2 HB3 PRO 126 - HA PRO 98 far 0 99 0 - 8.0-22.1 HB2 PRO 109 - HA PRO 398 far 0 100 0 - 8.0-28.5 HB VAL 104 - HA PRO 398 far 0 76 0 - 8.9-25.2 QB ARG 123 - HA PRO 98 far 0 92 0 - 9.8-13.0 Violated in 0 structures by 0.00 A. Peak 1087 from c13no.peaks (3.90, 3.90, 50.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 98 + HD2 PRO 98 OK 100 100 - 100 Peak 1089 from c13no.peaks (3.83, 3.83, 50.93 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HD3 PRO 98 + HD3 PRO 98 OK 100 100 - 100 HD2 PRO 40 + HD2 PRO 40 OK 93 93 - 100 HD2 PRO 126 + HD2 PRO 126 OK 86 86 - 100 Peak 1092 from c13no.peaks (2.19, 2.19, 28.20 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 PRO 98 + HG2 PRO 98 OK 100 100 - 100 HG3 PRO 58 + HG3 PRO 58 OK 65 65 - 100 Peak 1093 from c13no.peaks (2.10, 2.10, 28.20 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG3 PRO 98 + HG3 PRO 98 OK 100 100 - 100 HG3 PRO 97 + HG3 PRO 97 OK 98 98 - 100 HG2 PRO 109 + HG2 PRO 109 OK 98 98 - 100 HG3 PRO 40 + HG3 PRO 40 OK 64 64 - 100 Peak 1096 from c13no.peaks (2.19, 4.16, 66.36 ppm; 3.91 A): 1 out of 3 assignments used, quality = 1.00: * HG2 PRO 98 + HA PRO 98 OK 100 100 100 100 3.9-3.9 3.8=100 HG3 PRO 58 - HA PRO 398 far 0 99 0 - 6.0-23.5 HG3 PRO 58 - HA PRO 98 far 0 99 0 - 9.9-15.3 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 14 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 far 15 100 15 - 1.9-15.8 HA GLU 54 - HD3 PRO 97 far 9 95 10 - 3.0-9.2 HA GLU 113 - HD3 PRO 397 far 0 83 0 - 4.7-19.6 HA GLU 54 - HD3 PRO 397 far 0 95 0 - 4.9-14.3 HD3 PRO 98 - HD3 PRO 97 far 0 89 0 - 5.3-5.9 HD3 PRO 112 - HD3 PRO 397 far 0 96 0 - 5.4-22.8 HD3 PRO 58 - HD3 PRO 97 far 0 100 0 - 6.0-10.3 QA GLY 128 - HD3 PRO 97 far 0 83 0 - 6.4-19.8 HD3 PRO 98 - HD3 PRO 397 far 0 89 0 - 6.8-17.2 HD2 PRO 97 - HD3 PRO 397 far 0 100 0 - 7.2-12.9 QA GLY 128 - HD3 PRO 397 far 0 83 0 - 7.9-24.9 HA GLU 81 - HD3 PRO 397 far 0 92 0 - 8.4-28.1 HA VAL 104 - HD3 PRO 97 far 0 81 0 - 8.4-11.4 Violated in 0 structures by 0.00 A. Peak 1109 from c13no.peaks (3.82, 3.82, 50.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 97 + HD2 PRO 97 OK 100 100 - 100 Peak 1110 from c13no.peaks (3.24, 3.82, 50.60 ppm; 3.38 A): 1 out of 5 assignments used, quality = 1.00: * HD3 PRO 97 + HD2 PRO 97 OK 100 100 100 100 1.8-1.8 1.8=100 QD ARG 103 - HD2 PRO 97 far 0 99 0 - 6.2-11.0 HD3 PRO 97 - HD2 PRO 397 far 0 100 0 - 7.2-12.9 QD ARG 124 - HD2 PRO 97 far 0 92 0 - 7.6-15.1 HB2 PHE 50 - HD2 PRO 97 far 0 76 0 - 10.0-12.2 Violated in 0 structures by 0.00 A. Peak 1113 from c13no.peaks (4.76, 4.76, 61.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 97 + HA PRO 97 OK 100 100 - 100 Peak 1114 from c13no.peaks (3.82, 4.76, 61.93 ppm; 5.38 A): 2 out of 16 assignments used, quality = 1.00: * HD2 PRO 97 + HA PRO 97 OK 100 100 100 100 3.6-4.1 3.6=100 HD3 PRO 98 + HA PRO 97 OK 89 89 100 100 2.4-2.8 2.5=100 HA GLU 113 - HA PRO 397 far 10 83 13 - 2.5-22.9 HA GLU 54 - HA PRO 397 far 9 95 10 - 5.0-17.2 HD3 PRO 58 - HA PRO 397 lone 2 100 28 8 1.5-18.9 2153/3.8=3, 3341/4.8=2 HD3 PRO 112 - HA PRO 397 far 2 96 3 - 3.9-25.0 HA GLU 54 - HA PRO 97 far 2 95 3 - 5.7-12.0 QA GLY 128 - HA PRO 97 far 2 83 3 - 5.2-22.5 HD2 PRO 97 - HA PRO 397 far 0 100 0 - 6.1-15.3 HA GLU 81 - HA PRO 397 far 0 92 0 - 7.6-31.2 QA GLY 128 - HA PRO 397 far 0 83 0 - 8.9-23.5 HA ARG 66 - HA PRO 397 far 0 87 0 - 8.9-26.8 HA VAL 104 - HA PRO 397 far 0 81 0 - 9.1-23.8 HD3 PRO 58 - HA PRO 97 far 0 100 0 - 9.2-14.3 HA2 GLY 110 - HA PRO 397 far 0 100 0 - 9.3-30.1 HD3 PRO 98 - HA PRO 397 far 0 89 0 - 10.0-19.5 Violated in 0 structures by 0.00 A. Peak 1115 from c13no.peaks (3.24, 4.76, 61.93 ppm; 5.50 A): 1 out of 7 assignments used, quality = 1.00: * HD3 PRO 97 + HA PRO 97 OK 100 100 100 100 3.6-4.1 3.6=100 HD3 PRO 97 - HA PRO 397 far 0 100 0 - 6.3-15.6 QD ARG 103 - HA PRO 397 far 0 99 0 - 7.9-20.5 QD ARG 124 - HA PRO 97 far 0 92 0 - 8.0-17.2 HB2 PHE 50 - HA PRO 97 far 0 76 0 - 8.9-14.0 QD ARG 103 - HA PRO 97 far 0 99 0 - 8.9-11.4 QD ARG 124 - HA PRO 397 far 0 92 0 - 8.9-20.9 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 3 assignments used, quality = 1.00: * HB2 PRO 97 + HA PRO 97 OK 100 100 100 100 2.3-2.7 2.3=100 HB2 PRO 97 - HA PRO 397 far 0 100 0 - 9.0-18.2 HB2 CYS 69 - HA PRO 397 far 0 85 0 - 9.3-29.7 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 13 assignments used, quality = 1.00: * HB3 PRO 97 + HA PRO 97 OK 100 100 100 100 2.3-2.3 2.3=100 HG3 GLN 101 + HA PRO 97 OK 53 87 98 63 3.7-5.1 4094/4.5=57, 3345/4.8=14 QB GLU 99 + HA PRO 97 OK 43 97 48 94 5.4-6.5 1191/1190=66, ~3444=46...(5) HB2 GLU 113 - HA PRO 397 far 11 87 13 - 5.0-25.8 QB GLU 54 - HA PRO 397 far 7 89 8 - 5.2-15.0 QB GLU 54 - HA PRO 97 far 7 89 8 - 5.4-10.2 HB2 GLN 101 - HA PRO 97 lone 0 78 60 1 4.3-6.7 HB2 GLU 125 - HA PRO 97 far 0 73 0 - 7.9-18.8 HB3 GLU 60 - HA PRO 397 far 0 57 0 - 8.1-20.6 QB GLU 99 - HA PRO 397 far 0 97 0 - 8.4-18.6 HB3 PRO 97 - HA PRO 397 far 0 100 0 - 8.5-17.2 HB2 GLU 81 - HA PRO 397 far 0 81 0 - 9.3-32.4 HB3 GLU 60 - HA PRO 97 far 0 57 0 - 9.5-17.5 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 14 assignments used, quality = 1.00: * HG3 PRO 97 + HA PRO 97 OK 100 100 100 100 4.0-4.0 3.8=100 HG3 PRO 98 + HA PRO 97 OK 100 100 100 100 4.6-4.8 4.6=100 HB2 PRO 112 - HA PRO 397 far 15 100 15 - 4.7-21.9 QB GLU 114 - HA PRO 397 far 12 93 13 - 5.1-24.4 QB GLN 59 - HA PRO 397 far 5 97 5 - 4.6-20.5 QB GLU 85 - HA PRO 397 far 2 76 3 - 4.6-26.0 HB3 PRO 58 - HA PRO 397 lone 2 71 30 8 4.4-17.5 2141/3.6=5, 2.3/1119=1 HG3 PRO 97 - HA PRO 397 far 0 100 0 - 6.4-16.4 HB2 GLU 60 - HA PRO 397 far 0 68 0 - 7.1-18.9 HB2 LEU 118 - HA PRO 397 far 0 81 0 - 7.2-25.1 HG2 PRO 109 - HA PRO 397 far 0 99 0 - 7.4-25.0 HB2 GLU 60 - HA PRO 97 far 0 68 0 - 8.0-16.0 HB3 PRO 58 - HA PRO 97 far 0 71 0 - 8.6-11.6 QB GLN 105 - HA PRO 97 far 0 100 0 - 8.7-10.7 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 13 assignments used, quality = 1.00: * HG2 PRO 97 + HA PRO 97 OK 100 100 100 100 3.9-3.9 3.8=100 HG3 GLU 114 - HA PRO 397 far 12 93 13 - 5.1-27.1 QG GLU 54 - HA PRO 97 poor 9 83 40 28 4.8-10.1 3380/3.6=19, 2188/3.6=10 QG GLU 54 - HA PRO 397 far 4 83 5 - 5.1-13.1 HB2 LEU 89 - HA PRO 397 far 2 87 3 - 3.0-26.1 HG3 GLU 85 - HA PRO 397 far 2 71 3 - 5.6-30.3 HG2 PRO 58 - HA PRO 397 lone 1 76 28 6 2.3-18.9 3344/4.8=2, 2157/3.6=1 HB VAL 119 - HA PRO 397 lone 0 93 23 1 4.2-18.1 HG2 PRO 97 - HA PRO 397 far 0 100 0 - 7.1-17.5 QG GLU 125 - HA PRO 97 far 0 83 0 - 7.5-17.7 HB VAL 119 - HA PRO 97 far 0 93 0 - 7.7-10.7 QB GLN 107 - HA PRO 397 far 0 92 0 - 7.8-23.0 HG2 PRO 58 - HA PRO 97 far 0 76 0 - 9.2-12.7 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 1 assignment used, quality = 1.00: * HB2 ASP 37 + HA ASP 37 OK 100 100 100 100 2.4-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1139 from c13no.peaks (2.64, 4.93, 52.55 ppm; 3.32 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 37 + HA ASP 37 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1142 from c13no.peaks (4.93, 4.93, 52.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASP 37 + HA ASP 37 OK 100 100 - 100 Peak 1143 from c13no.peaks (0.29, 0.29, 29.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 44 + HB3 ARG 44 OK 100 100 - 100 Peak 1144 from c13no.peaks (1.50, 1.50, 29.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ARG 44 + HB2 ARG 44 OK 100 100 - 100 Peak 1145 from c13no.peaks (2.61, 2.61, 42.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 44 + HD3 ARG 44 OK 100 100 - 100 Peak 1146 from c13no.peaks (3.18, 3.18, 42.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 ARG 44 + HD2 ARG 44 OK 100 100 - 100 Peak 1149 from c13no.peaks (2.61, 2.73, 60.63 ppm; 4.82 A increased from 4.54 A): 1 out of 4 assignments used, quality = 0.98: * HD3 ARG 44 + HA ARG 44 OK 98 100 100 98 3.0-4.7 5.3=76, 1834/3.0=57...(5) HB2 CYS 69 - HA ARG 44 far 2 99 3 - 5.3-8.1 HB3 PHE 50 - HA ARG 44 far 0 99 0 - 8.4-10.0 HB2 CYS 69 - HA ARG 344 far 0 99 0 - 9.7-27.1 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 5 assignments used, quality = 1.00: * HD2 ARG 44 + HA ARG 44 OK 100 100 100 100 2.4-4.5 5.3=100 HD3 ARG 70 - HA ARG 344 far 0 85 0 - 6.1-29.8 HD3 PRO 75 - HA ARG 344 far 0 100 0 - 8.3-28.1 QD ARG 74 - HA ARG 44 far 0 96 0 - 8.4-10.7 HD3 ARG 70 - HA ARG 44 far 0 85 0 - 9.3-11.7 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 5 assignments used, quality = 1.00: * HB3 ARG 44 + HA ARG 44 OK 100 100 100 100 2.3-3.0 3.0=100 QD1 LEU 73 - HA ARG 44 far 16 93 18 - 4.6-5.8 QD2 LEU 62 - HA ARG 344 far 0 98 0 - 9.4-17.0 QD2 LEU 62 - HA ARG 44 far 0 98 0 - 9.6-13.0 Violated in 0 structures by 0.00 A. Peak 1152 from c13no.peaks (1.50, 2.73, 60.63 ppm; 4.59 A): 1 out of 5 assignments used, quality = 1.00: * HB2 ARG 44 + HA ARG 44 OK 100 100 100 100 2.5-3.0 3.0=100 HB3 LEU 68 - HA ARG 44 poor 10 95 30 36 4.0-6.1 2524/1843=32, 3.1/2497=5 HB3 LYS 80 - HA ARG 344 far 0 100 0 - 6.3-27.3 HG3 ARG 70 - HA ARG 344 far 0 68 0 - 7.6-29.5 Violated in 0 structures by 0.00 A. Peak 1153 from c13no.peaks (-0.75, 2.73, 60.63 ppm; 4.73 A): 1 out of 1 assignment used, quality = 1.00: * HG3 ARG 44 + HA ARG 44 OK 100 100 100 100 2.0-2.6 4.0=100 Violated in 0 structures by 0.00 A. Peak 1154 from c13no.peaks (0.60, 2.73, 60.63 ppm; 4.73 A): 1 out of 3 assignments used, quality = 1.00: * HG2 ARG 44 + HA ARG 44 OK 100 100 100 100 2.4-3.6 4.0=100 QD2 LEU 65 - HA ARG 44 far 0 99 0 - 6.2-7.9 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 7 assignments used, quality = 1.00: * HA ARG 46 + QG ARG 46 OK 100 100 100 100 2.0-3.0 3.3=100 HA GLN 82 - QG ARG 346 far 6 63 10 - 1.8-30.0 HB3 SER 79 - QG ARG 346 far 0 90 0 - 5.1-30.6 HA GLN 71 - QG ARG 46 far 0 100 0 - 7.6-10.9 QA GLY 127 - QG ARG 346 far 0 95 0 - 8.5-32.9 HB3 SER 111 - QG ARG 346 far 0 95 0 - 9.5-26.1 HA GLN 91 - QG ARG 46 far 0 97 0 - 9.9-12.5 Violated in 0 structures by 0.00 A. Peak 1169 from c13no.peaks (3.25, 3.25, 43.81 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD ARG 46 + QD ARG 46 OK 100 100 - 100 QD ARG 103 + QD ARG 103 OK 93 93 - 100 Peak 1170 from c13no.peaks (3.98, 3.25, 43.81 ppm; 3.60 A increased from 3.39 A): 1 out of 13 assignments used, quality = 0.91: * HA ARG 46 + QD ARG 46 OK 91 100 98 93 1.8-3.7 53=61, 2.9/661=51...(5) HA ILE 100 - QD ARG 103 poor 11 53 20 - 2.4-5.2 HA GLN 82 - QD ARG 346 far 5 63 8 - 3.8-31.4 QA GLY 121 - QD ARG 103 far 2 97 3 - 4.2-8.8 QA GLY 106 - QD ARG 103 far 0 55 0 - 4.6-7.5 QA GLY 127 - QD ARG 103 far 0 90 0 - 4.8-13.4 HA GLN 71 - QD ARG 46 far 0 100 0 - 6.2-10.3 HB3 SER 79 - QD ARG 346 far 0 90 0 - 6.6-31.8 HA GLN 105 - QD ARG 103 far 0 95 0 - 7.0-8.8 HB3 SER 111 - QD ARG 346 far 0 95 0 - 7.6-27.7 QA GLY 121 - QD ARG 403 far 0 97 0 - 7.7-21.9 HA GLN 59 - QD ARG 103 far 0 66 0 - 9.5-16.3 HA GLN 82 - QD ARG 403 far 0 58 0 - 9.7-30.2 Violated in 3 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; 4.02 A increased from 3.78 A): 1 out of 2 assignments used, quality = 1.00: * QD ARG 48 + HA ARG 48 OK 100 100 100 100 2.0-4.3 1185=100, 744/2.9=51...(5) QD ARG 48 - HA ARG 348 far 0 100 0 - 9.9-24.3 Violated in 3 structures by 0.04 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 HG LEU 87 - HA ARG 48 far 0 68 0 - 6.5-9.3 QB LEU 84 - HA ARG 348 far 0 65 0 - 7.6-22.5 HB2 LEU 45 - HA ARG 48 far 0 65 0 - 7.9-8.4 QB LEU 84 - HA ARG 48 far 0 65 0 - 9.0-10.7 HB3 GLU 53 - HA ARG 348 far 0 99 0 - 9.3-22.6 HG LEU 86 - HA ARG 48 far 0 76 0 - 9.5-13.5 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 9 assignments used, quality = 1.00: * QG ARG 48 + HA ARG 48 OK 100 100 100 100 2.1-3.3 3.4=100 QG ARG 66 - HA ARG 348 poor 16 65 25 - 2.4-19.0 QB ALA 95 - HA ARG 48 far 0 99 0 - 5.0-7.9 QG ARG 46 - HA ARG 48 far 0 60 0 - 6.4-8.3 QB ALA 43 - HA ARG 48 far 0 98 0 - 7.1-8.1 HG LEU 45 - HA ARG 48 far 0 100 0 - 7.7-9.5 HG2 LYS 80 - HA ARG 348 far 0 100 0 - 8.8-28.7 QB ALA 95 - HA ARG 348 far 0 99 0 - 8.9-15.8 QG ARG 66 - HA ARG 48 far 0 65 0 - 8.9-11.4 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 6 assignments used, quality = 1.00: * HA ARG 48 + QG ARG 48 OK 100 100 100 100 2.1-3.3 3.4=100 HD3 PRO 112 - QG ARG 348 far 5 63 8 - 4.5-23.3 HA2 GLY 110 - QG ARG 348 far 0 92 0 - 6.4-29.1 HA GLU 81 - QG ARG 348 far 0 100 0 - 7.4-27.0 HD3 PRO 112 - QG ARG 48 far 0 63 0 - 8.4-13.9 HA2 GLY 110 - QG ARG 48 far 0 92 0 - 8.6-17.3 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 6 assignments used, quality = 1.00: * HA ARG 48 + QB ARG 48 OK 100 100 100 100 2.2-2.5 2.5=100 HD3 PRO 112 - QB ARG 348 far 8 63 13 - 2.9-22.7 HA2 GLY 110 - QB ARG 348 far 0 92 0 - 5.7-28.5 HA GLU 81 - QB ARG 348 far 0 100 0 - 8.2-27.6 HD3 PRO 112 - QB ARG 48 far 0 63 0 - 8.9-13.1 HA2 GLY 110 - QB ARG 48 far 0 92 0 - 9.5-15.3 Violated in 0 structures by 0.00 A. Peak 1185 from c13no.peaks (3.83, 2.84, 42.84 ppm; 3.89 A): 1 out of 7 assignments used, quality = 0.99: * HA ARG 48 + QD ARG 48 OK 99 100 100 99 2.0-4.3 1173=91, 2.9/744=48...(5) HA2 GLY 110 - QD ARG 348 far 0 92 0 - 4.6-29.2 HD3 PRO 112 - QD ARG 348 far 0 63 0 - 5.1-23.0 HA2 GLY 110 - QD ARG 48 far 0 92 0 - 7.4-17.3 HD3 PRO 112 - QD ARG 48 far 0 63 0 - 7.7-13.2 HA GLU 81 - QD ARG 348 far 0 100 0 - 8.4-27.9 HA ARG 48 - QD ARG 348 far 0 100 0 - 9.9-24.3 Violated in 4 structures by 0.06 A. Peak 1188 from c13no.peaks (3.16, 3.62, 60.59 ppm; 3.81 A): 2 out of 4 assignments used, quality = 0.99: HD3 PRO 75 + HA ARG 70 OK 93 93 100 99 2.0-3.2 2688=73, 1.8/2687=64...(12) * HD3 ARG 70 + HA ARG 70 OK 87 100 88 100 3.4-4.8 1.8/214=65, 3.0/1193=59...(13) HD2 ARG 44 - HA ARG 370 far 0 85 0 - 8.2-29.7 HD2 ARG 44 - HA ARG 70 far 0 85 0 - 9.0-11.3 Violated in 0 structures by 0.00 A. Peak 1189 from c13no.peaks (1.75, 1.75, 28.60 ppm; diagonal): 1 out of 1 assignment used, quality = 0.78: * HG2 ARG 70 + HG2 ARG 70 OK 78 78 - 100 Peak 1190 from c13no.peaks (1.53, 1.53, 28.98 ppm; diagonal): 1 out of 1 assignment used, quality = 0.90: * HG3 ARG 70 + HG3 ARG 70 OK 90 90 - 100 Peak 1193 from c13no.peaks (3.62, 1.75, 28.60 ppm; 3.74 A): 1 out of 1 assignment used, quality = 0.78: * HA ARG 70 + HG2 ARG 70 OK 78 78 100 100 2.6-3.9 3.9=91, 2.5/2581=88...(13) Violated in 3 structures by 0.02 A. Peak 1195 from c13no.peaks (1.75, 3.62, 60.59 ppm; 3.70 A): 2 out of 9 assignments used, quality = 1.00: * HG2 ARG 70 + HA ARG 70 OK 100 100 100 100 2.6-3.9 1193=96, 2581/2.5=87...(13) QE MET 83 + HA ARG 70 OK 34 60 100 57 3.4-4.2 2994/2996=26, 996/314=20...(6) QD LYS 80 - HA ARG 70 far 7 100 8 - 3.3-8.6 QB LEU 84 - HA ARG 70 far 0 97 0 - 4.8-6.6 QD LYS 80 - HA ARG 370 far 0 100 0 - 8.2-19.1 HB2 LEU 86 - HA ARG 70 far 0 83 0 - 9.1-11.5 HG2 ARG 78 - HA ARG 70 far 0 73 0 - 9.2-11.2 HB2 LEU 86 - HA ARG 370 far 0 83 0 - 9.7-28.5 Violated in 0 structures by 0.00 A. Peak 1196 from c13no.peaks (3.23, 3.23, 43.16 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 ARG 70 + HD2 ARG 70 OK 100 100 - 100 Peak 1197 from c13no.peaks (3.16, 3.16, 43.16 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 70 + HD3 ARG 70 OK 100 100 - 100 Peak 1200 from c13no.peaks (1.53, 1.53, 32.61 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 78 + HB3 ARG 78 OK 100 100 - 100 Peak 1201 from c13no.peaks (1.53, 4.63, 56.61 ppm; 3.73 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ARG 78 + HA ARG 78 OK 100 100 100 100 3.0-3.0 3.0=100 HG3 ARG 70 - HA ARG 78 far 0 100 0 - 9.8-11.5 Violated in 0 structures by 0.00 A. Peak 1205 from c13no.peaks (1.77, 1.77, 30.22 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 ARG 78 + HG2 ARG 78 OK 100 100 - 100 HB3 GLU 53 + HB3 GLU 53 OK 54 54 - 100 Peak 1206 from c13no.peaks (1.48, 1.48, 30.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 ARG 78 + HG3 ARG 78 OK 100 100 - 100 Peak 1209 from c13no.peaks (1.48, 4.63, 56.61 ppm; 4.09 A): 1 out of 3 assignments used, quality = 1.00: * HG3 ARG 78 + HA ARG 78 OK 100 100 100 100 2.5-3.1 4.1=100 HB3 LYS 80 - HA ARG 78 far 0 85 0 - 7.7-9.3 Violated in 0 structures by 0.00 A. Peak 1210 from c13no.peaks (3.06, 3.06, 43.48 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HD2 ARG 78 + HD2 ARG 78 OK 100 100 - 100 HD3 ARG 66 + HD3 ARG 66 OK 43 43 - 100 HD2 ARG 66 + HD2 ARG 66 OK 39 39 - 100 Peak 1211 from c13no.peaks (2.77, 2.77, 43.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 78 + HD3 ARG 78 OK 100 100 - 100 Peak 1219 from c13no.peaks (4.33, 4.33, 57.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 123 + HA ARG 123 OK 100 100 - 100 Peak 1220 from c13no.peaks (3.32, 4.33, 57.00 ppm; 4.64 A): 1 out of 2 assignments used, quality = 1.00: * QD ARG 123 + HA ARG 123 OK 100 100 100 100 2.1-4.2 4.4=100 QD ARG 123 - HA ARG 423 far 0 100 0 - 8.8-16.3 Violated in 0 structures by 0.00 A. Peak 1221 from c13no.peaks (1.97, 1.97, 30.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ARG 123 + QB ARG 123 OK 100 100 - 100 Peak 1222 from c13no.peaks (4.33, 1.97, 30.87 ppm; 3.08 A): 1 out of 5 assignments used, quality = 1.00: * HA ARG 123 + QB ARG 123 OK 100 100 100 100 2.2-2.5 2.5=100 HA LEU 122 - QB ARG 123 far 0 90 0 - 4.6-5.5 HA ARG 123 - QB ARG 423 far 0 100 0 - 8.6-18.3 HB2 SER 111 - QB ARG 423 far 0 89 0 - 9.4-24.0 HA ALA 61 - QB ARG 423 far 0 97 0 - 9.8-19.2 Violated in 0 structures by 0.00 A. Peak 1223 from c13no.peaks (1.82, 1.82, 27.63 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 ARG 123 + HG2 ARG 123 OK 100 100 - 100 HG2 ARG 103 + HG2 ARG 103 OK 91 91 - 100 HG LEU 86 + HG LEU 86 OK 77 77 - 100 Peak 1224 from c13no.peaks (1.75, 1.75, 27.63 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 ARG 123 + HG3 ARG 123 OK 100 100 - 100 HG3 ARG 103 + HG3 ARG 103 OK 95 95 - 100 Peak 1226 from c13no.peaks (3.32, 1.75, 27.63 ppm; 3.19 A): 1 out of 4 assignments used, quality = 1.00: * QD ARG 123 + HG3 ARG 123 OK 100 100 100 100 2.1-2.4 2.5=100 QD ARG 123 - HG3 ARG 103 far 0 98 0 - 5.3-9.9 QD ARG 123 - HG3 ARG 423 far 0 100 0 - 8.9-14.8 QD ARG 123 - HG3 ARG 403 far 0 98 0 - 9.2-19.3 Violated in 0 structures by 0.00 A. Peak 1228 from c13no.peaks (3.32, 1.82, 27.63 ppm; 3.15 A): 1 out of 5 assignments used, quality = 1.00: * QD ARG 123 + HG2 ARG 123 OK 100 100 100 100 2.1-2.5 2.5=100 QD ARG 123 - HG2 ARG 103 far 0 97 0 - 4.9-9.3 HB2 TRP 72 - HG LEU 86 far 0 90 0 - 8.2-11.9 QD ARG 123 - HG2 ARG 423 far 0 100 0 - 8.3-15.4 QD ARG 123 - HG2 ARG 403 far 0 97 0 - 9.9-18.9 Violated in 0 structures by 0.00 A. Peak 1230 from c13no.peaks (1.97, 4.33, 57.00 ppm; 3.02 A): 1 out of 12 assignments used, quality = 1.00: * QB ARG 123 + HA ARG 123 OK 100 100 100 100 2.2-2.5 2.5=100 HB2 ARG 103 - HA ARG 123 far 0 78 0 - 4.9-8.8 HB2 GLU 53 - HA ARG 423 far 0 100 0 - 5.9-21.9 HB3 PRO 98 - HA ARG 423 far 0 92 0 - 6.2-25.1 HB VAL 104 - HA ARG 123 far 0 99 0 - 6.8-11.7 HB3 PRO 126 - HA ARG 123 far 0 99 0 - 7.0-12.3 QB ARG 123 - HA ARG 423 far 0 100 0 - 8.6-18.3 HB3 PRO 98 - HA ARG 123 far 0 92 0 - 8.7-14.2 HB2 GLU 53 - HA ARG 123 far 0 100 0 - 8.8-15.4 HB3 GLN 101 - HA ARG 123 far 0 76 0 - 9.0-13.5 HB2 PRO 109 - HA ARG 423 far 0 89 0 - 9.3-26.0 HB3 GLN 101 - HA ARG 423 far 0 76 0 - 9.8-24.1 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): 2 out of 6 assignments used, quality = 1.00: * HG2 ARG 123 + HA ARG 123 OK 100 100 100 100 2.1-3.9 4034=91, 1.8/1232=86...(11) HB2 LEU 122 + HA ARG 123 OK 28 68 45 91 4.0-5.6 1884/2.9=31, ~1881=31...(12) HG2 ARG 103 - HA ARG 123 far 7 97 8 - 3.5-8.2 HB3 ARG 124 - HA ARG 123 far 4 76 5 - 3.8-6.1 HB ILE 100 - HA ARG 123 far 0 99 0 - 5.0-8.5 HG3 PRO 112 - HA ARG 423 far 0 100 0 - 9.4-24.6 Violated in 2 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 = 0.99: * HG3 ARG 123 + HA ARG 123 OK 99 100 100 99 2.2-3.4 4033=80, 1.8/4034=54...(12) HG3 ARG 103 - HA ARG 123 far 0 98 0 - 4.5-9.0 Violated in 2 structures by 0.01 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 6 assignments used, quality = 1.00: * HA ARG 123 + QD ARG 123 OK 100 100 100 100 2.1-4.2 4.4=87, 1232/2.5=84...(14) HA LEU 122 - QD ARG 123 far 5 90 5 - 4.7-7.1 HA ALA 61 - QD ARG 423 far 0 97 0 - 7.1-16.6 HB2 SER 111 - QD ARG 423 far 0 89 0 - 8.3-22.2 HA ARG 123 - QD ARG 423 far 0 100 0 - 8.8-16.3 HA ALA 61 - QD ARG 123 far 0 97 0 - 8.9-14.1 Violated in 1 structures by 0.00 A. Peak 1238 from c13no.peaks (1.80, 4.37, 56.29 ppm; 3.29 A): 1 out of 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 - 5.6-7.4 HB ILE 100 - HA ARG 124 far 0 90 0 - 7.4-12.8 HB3 GLU 53 - HA ARG 424 far 0 99 0 - 8.3-25.3 Violated in 0 structures by 0.00 A. Peak 1240 from c13no.peaks (1.80, 1.80, 31.47 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 124 + HB3 ARG 124 OK 100 100 - 100 Peak 1242 from c13no.peaks (4.37, 1.80, 31.47 ppm; 3.61 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 124 + HB3 ARG 124 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1243 from c13no.peaks (1.68, 1.68, 27.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG ARG 124 + QG ARG 124 OK 100 100 - 100 Peak 1244 from c13no.peaks (4.37, 1.68, 27.31 ppm; 3.90 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 124 + QG ARG 124 OK 100 100 100 100 2.0-3.3 3.4=100 HA ARG 124 - QG ARG 424 far 0 100 0 - 8.5-25.3 Violated in 0 structures by 0.00 A. Peak 1246 from c13no.peaks (3.22, 3.22, 43.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD ARG 124 + QD ARG 124 OK 100 100 - 100 Peak 1247 from c13no.peaks (4.37, 3.22, 43.48 ppm; 4.32 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 124 + QD ARG 124 OK 100 100 100 100 3.1-4.3 574=94, 573/2.1=92...(7) HA ARG 124 - QD ARG 424 far 0 100 0 - 7.4-25.9 Violated in 0 structures by 0.00 A. Peak 1251 from c13no.peaks (4.32, 4.32, 55.46 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA ARG 108 + HA ARG 108 OK 100 100 - 100 HA ALA 61 + HA ALA 61 OK 75 75 - 100 HA GLN 107 + HA GLN 107 OK 54 54 - 100 Peak 1252 from c13no.peaks (4.13, 4.13, 55.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 74 + HA ARG 74 OK 100 100 - 100 Peak 1253 from c13no.peaks (1.76, 1.76, 28.93 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 ARG 108 + HB2 ARG 108 OK 100 100 - 100 HG2 ARG 70 + HG2 ARG 70 OK 61 61 - 100 Peak 1254 from c13no.peaks (1.71, 1.71, 28.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 108 + HB3 ARG 108 OK 100 100 - 100 Peak 1255 from c13no.peaks (1.59, 1.59, 27.31 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG ARG 74 + QG ARG 74 OK 100 100 - 100 HG LEU 45 + HG LEU 45 OK 29 29 - 100 Peak 1256 from c13no.peaks (1.53, 1.53, 26.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG ARG 108 + QG ARG 108 OK 100 100 - 100 Peak 1257 from c13no.peaks (3.27, 3.27, 43.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 ARG 108 + HD2 ARG 108 OK 100 100 - 100 Peak 1258 from c13no.peaks (3.15, 3.15, 43.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 108 + HD3 ARG 108 OK 100 100 - 100 Peak 1259 from c13no.peaks (3.19, 3.19, 44.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD ARG 74 + QD ARG 74 OK 100 100 - 100 Peak 1263 from c13no.peaks (4.13, 4.13, 55.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 74 + HA ARG 74 OK 100 100 - 100 Peak 1264 from c13no.peaks (3.19, 4.13, 55.78 ppm; 4.43 A): 2 out of 3 assignments used, quality = 1.00: * QD ARG 74 + HA ARG 74 OK 100 100 100 100 1.9-4.2 4.3=100 HD3 PRO 75 + HA ARG 74 OK 89 89 100 100 2.3-2.7 3.8=100 HD2 ARG 44 - HA ARG 374 far 0 96 0 - 7.8-30.6 Violated in 0 structures by 0.00 A. Peak 1265 from c13no.peaks (1.59, 4.13, 55.78 ppm; 3.15 A): 1 out of 5 assignments used, quality = 0.88: * QG ARG 74 + HA ARG 74 OK 88 100 100 88 2.1-2.7 3.4=80, ~1270=22...(5) QB ALA 43 - HA ARG 74 far 0 76 0 - 6.7-7.8 QG ARG 66 - HA ARG 74 far 0 100 0 - 7.9-10.3 HG LEU 45 - HA ARG 374 far 0 60 0 - 9.0-37.0 Violated in 0 structures by 0.00 A. Peak 1267 from c13no.peaks (1.92, 1.92, 29.25 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 ARG 74 + HB2 ARG 74 OK 100 100 - 100 HB3 GLU 113 + HB3 GLU 113 OK 75 75 - 100 HB3 GLU 81 + HB3 GLU 81 OK 69 69 - 100 Peak 1268 from c13no.peaks (1.80, 1.80, 29.25 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 ARG 74 + HB3 ARG 74 OK 100 100 - 100 HB3 GLU 41 + HB3 GLU 41 OK 93 93 - 100 Peak 1269 from c13no.peaks (1.80, 3.19, 44.13 ppm; 3.32 A): 1 out of 8 assignments used, quality = 1.00: * HB3 ARG 74 + QD ARG 74 OK 100 100 100 100 2.3-3.3 3.2=100 QE MET 83 - QD ARG 74 far 0 73 0 - 4.4-6.0 HG LEU 84 - QD ARG 74 far 0 81 0 - 7.1-9.7 HG2 ARG 78 - QD ARG 74 far 0 60 0 - 7.3-10.5 HG LEU 87 - QD ARG 74 far 0 97 0 - 8.3-10.9 HB3 GLU 41 - QD ARG 74 far 0 100 0 - 9.4-13.0 HG LEU 86 - QD ARG 74 far 0 99 0 - 9.6-13.8 HB3 GLU 41 - QD ARG 374 far 0 100 0 - 9.7-36.1 Violated in 0 structures by 0.00 A. Peak 1270 from c13no.peaks (1.92, 3.19, 44.13 ppm; 3.12 A): 1 out of 2 assignments used, quality = 0.94: * HB2 ARG 74 + QD ARG 74 OK 94 100 100 94 1.9-3.3 3.2=91, ~1265=22, 4.0/994=14 QB ARG 46 - QD ARG 74 far 0 100 0 - 8.6-11.5 Violated in 1 structures by 0.01 A. Peak 1273 from c13no.peaks (3.15, 4.32, 55.46 ppm; 4.36 A increased from 4.10 A): 1 out of 3 assignments used, quality = 1.00: * HD3 ARG 108 + HA ARG 108 OK 100 100 100 100 2.4-4.1 3636=100, 1.8/3635=90...(5) HD3 ARG 108 - HA GLN 107 far 3 61 5 - 4.5-8.1 HD3 ARG 70 - HA ALA 361 far 0 57 0 - 9.0-23.6 Violated in 0 structures by 0.00 A. Peak 1274 from c13no.peaks (3.27, 4.32, 55.46 ppm; 4.53 A): 2 out of 7 assignments used, quality = 1.00: * HD2 ARG 108 + HA ARG 108 OK 100 100 100 100 2.2-3.8 3635=100, 1.8/3636=85...(5) HB2 PHE 50 + HA ALA 61 OK 21 67 35 87 4.2-7.9 4.4/71=58, ~277=53...(4) HD2 ARG 108 - HA GLN 107 far 6 61 10 - 4.2-7.3 HB2 PHE 50 - HA ALA 361 far 0 67 0 - 5.5-16.9 QD ARG 103 - HA GLN 107 far 0 33 0 - 5.7-9.5 HB2 PHE 47 - HA ALA 61 far 0 75 0 - 8.3-11.2 QD ARG 103 - HA ARG 108 far 0 65 0 - 9.0-11.9 Violated in 0 structures by 0.00 A. Peak 1275 from c13no.peaks (1.71, 4.32, 55.46 ppm; 3.90 A): 1 out of 7 assignments used, quality = 1.00: * HB3 ARG 108 + HA ARG 108 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 ARG 108 - HA GLN 107 poor 17 61 28 - 4.1-5.9 QB GLN 91 - HA ALA 61 far 0 46 0 - 5.4-9.6 HG LEU 89 - HA ARG 108 far 0 78 0 - 6.6-12.1 QB GLN 91 - HA ALA 361 far 0 46 0 - 7.7-15.4 QB GLN 91 - HA ARG 108 far 0 71 0 - 9.0-13.7 HB3 LEU 87 - HA ALA 61 far 0 55 0 - 9.4-14.0 Violated in 0 structures by 0.00 A. Peak 1276 from c13no.peaks (1.76, 4.32, 55.46 ppm; 3.71 A): 1 out of 17 assignments used, quality = 1.00: * HB2 ARG 108 + HA ARG 108 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 PRO 109 - HA ARG 108 far 16 92 18 - 4.2-5.0 HB2 ARG 108 - HA GLN 107 poor 15 61 25 - 4.0-5.7 HB2 LEU 62 - HA ALA 361 far 3 69 5 - 3.6-10.4 HB3 GLU 53 - HA ALA 361 far 2 42 5 - 2.9-16.8 HB3 GLU 53 - HA ALA 61 far 2 42 5 - 3.6-11.6 QD LYS 80 - HA ALA 361 far 1 51 3 - 3.6-19.7 HB2 LEU 62 - HA ALA 61 far 0 69 0 - 5.4-6.0 HG3 PRO 109 - HA GLN 107 far 0 51 0 - 5.6-7.7 HG3 ARG 103 - HA GLN 107 far 0 44 0 - 6.0-11.0 QB LEU 84 - HA ALA 361 far 0 71 0 - 6.6-16.8 QB ARG 48 - HA ALA 361 far 0 57 0 - 6.6-19.6 QB ARG 48 - HA ALA 61 far 0 57 0 - 8.9-12.5 HG3 ARG 103 - HA ARG 108 far 0 83 0 - 9.1-13.2 QB LEU 84 - HA ALA 61 far 0 71 0 - 9.5-11.6 HG3 ARG 123 - HA ALA 361 far 0 69 0 - 9.8-20.7 QE MET 83 - HA ALA 361 far 0 70 0 - 9.9-21.4 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 16 assignments used, quality = 1.00: * QG ARG 108 + HA ARG 108 OK 100 100 100 100 2.1-2.6 3.4=100 QG ARG 108 - HA GLN 107 far 11 61 18 - 3.6-6.1 QB ALA 63 - HA ALA 361 far 4 53 8 - 1.3-10.6 QB ALA 63 - HA ALA 61 far 3 53 5 - 4.0-5.3 QB ALA 117 - HA ALA 361 far 0 73 0 - 5.5-14.6 HB2 LEU 96 - HA ALA 61 far 0 62 0 - 7.1-12.1 QB ALA 117 - HA GLN 107 far 0 59 0 - 7.6-9.2 HB3 LEU 68 - HA ALA 61 far 0 66 0 - 7.7-10.5 QB ALA 117 - HA ARG 108 far 0 99 0 - 8.9-10.2 QB ALA 117 - HA ALA 61 far 0 73 0 - 9.5-13.0 QB ALA 63 - HA GLN 407 far 0 42 0 - 9.7-23.5 HB2 LEU 96 - HA ALA 361 far 0 62 0 - 9.8-15.4 HB3 LEU 68 - HA ALA 361 far 0 66 0 - 9.8-20.3 QB ALA 117 - HA ARG 408 far 0 99 0 - 9.9-24.6 HG3 ARG 70 - HA ALA 361 far 0 75 0 - 9.9-24.1 QB ALA 63 - HA ARG 408 far 0 81 0 - 9.9-22.2 Violated in 0 structures by 0.00 A. Peak 1285 from c13no.peaks (1.76, 1.53, 26.01 ppm; 3.27 A): 1 out of 4 assignments used, quality = 1.00: * HB2 ARG 108 + QG ARG 108 OK 100 100 100 100 2.1-2.5 2.5=100 HG3 PRO 109 - QG ARG 108 far 0 92 0 - 5.1-6.7 HG3 ARG 103 - QG ARG 108 far 0 83 0 - 9.3-13.5 QB ARG 48 - QG ARG 408 far 0 85 0 - 9.6-28.6 Violated in 0 structures by 0.00 A. Peak 1286 from c13no.peaks (1.71, 1.53, 26.01 ppm; 3.24 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ARG 108 + QG ARG 108 OK 100 100 100 100 2.1-2.5 2.5=100 HG LEU 89 - QG ARG 108 far 0 78 0 - 7.2-11.7 Violated in 0 structures by 0.00 A. Peak 1287 from c13no.peaks (3.04, 3.04, 43.48 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD3 ARG 66 + HD3 ARG 66 OK 100 100 - 100 HD2 ARG 78 + HD2 ARG 78 OK 43 43 - 100 Peak 1288 from c13no.peaks (3.09, 3.09, 43.48 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD2 ARG 66 + HD2 ARG 66 OK 100 100 - 100 HD2 ARG 78 + HD2 ARG 78 OK 39 39 - 100 Peak 1289 from c13no.peaks (3.80, 3.04, 43.48 ppm; 5.50 A increased from 5.19 A): 1 out of 13 assignments used, quality = 1.00: * HA ARG 66 + HD3 ARG 66 OK 100 100 100 100 4.4-5.5 5.5=100 HA GLU 113 - HD3 ARG 366 far 10 100 10 - 2.5-16.5 HA GLU 113 - HD3 ARG 66 far 10 100 10 - 5.3-16.2 HA LEU 62 - HD3 ARG 66 far 6 85 8 - 3.7-8.6 HA LYS 80 - HD3 ARG 66 far 5 97 5 - 5.8-9.6 HA3 GLY 94 - HD3 ARG 366 far 2 96 3 - 4.9-24.5 HA LYS 80 - HD2 ARG 78 far 0 66 0 - 6.5-7.7 HA LEU 62 - HD3 ARG 366 far 0 85 0 - 6.8-12.5 HD3 PRO 112 - HD3 ARG 366 far 0 99 0 - 7.3-17.0 HD3 PRO 112 - HD3 ARG 66 far 0 99 0 - 8.1-12.9 HA ARG 66 - HD3 ARG 366 far 0 100 0 - 8.9-16.7 HD3 PRO 58 - HD3 ARG 366 far 0 92 0 - 9.4-20.2 HA2 GLY 110 - HD3 ARG 366 far 0 85 0 - 9.9-23.6 Violated in 0 structures by 0.00 A. Peak 1290 from c13no.peaks (3.80, 3.09, 43.48 ppm; 5.27 A): 1 out of 11 assignments used, quality = 1.00: * HA ARG 66 + HD2 ARG 66 OK 100 100 100 100 3.7-5.3 5.5=90, 1292/1.8=80...(9) HA GLU 113 - HD2 ARG 66 far 17 100 18 - 3.7-16.7 HA GLU 113 - HD2 ARG 366 far 12 100 13 - 4.0-16.3 HA LEU 62 - HD2 ARG 66 far 8 85 10 - 3.1-8.8 HA3 GLY 94 - HD2 ARG 366 far 2 96 3 - 3.8-25.3 HA LYS 80 - HD2 ARG 66 far 0 97 0 - 6.0-8.8 HD3 PRO 112 - HD2 ARG 366 far 0 99 0 - 6.4-18.2 HA LYS 80 - HD2 ARG 78 far 0 63 0 - 6.5-7.7 HD3 PRO 112 - HD2 ARG 66 far 0 99 0 - 7.2-12.8 HA ARG 66 - HD2 ARG 366 far 0 100 0 - 7.9-18.1 HA LEU 62 - HD2 ARG 366 far 0 85 0 - 8.0-13.6 Violated in 2 structures by 0.02 A. Peak 1292 from c13no.peaks (3.04, 3.80, 60.81 ppm; 5.35 A increased from 5.03 A): 1 out of 11 assignments used, quality = 1.00: * HD3 ARG 66 + HA ARG 66 OK 100 100 100 100 4.4-5.5 5.5=94, 1.8/1290=83...(8) HD3 ARG 66 - HA GLU 413 far 6 58 10 - 2.5-16.5 HD3 ARG 66 - HA GLU 113 far 3 58 5 - 5.3-16.2 HB3 PHE 92 - HA GLU 113 far 1 50 3 - 5.1-8.3 HB3 PHE 92 - HA GLU 413 far 0 50 0 - 6.0-17.1 HB3 PHE 47 - HA ARG 66 far 0 100 0 - 6.6-8.7 HB3 PHE 47 - HA ARG 366 far 0 100 0 - 7.1-23.8 HB3 PHE 92 - HA ARG 66 far 0 95 0 - 7.4-11.8 HD3 ARG 66 - HA ARG 366 far 0 100 0 - 8.9-16.7 HB3 PHE 47 - HA GLU 413 far 0 57 0 - 9.1-21.3 HB3 PHE 92 - HA ARG 366 far 0 95 0 - 9.6-17.4 Violated in 4 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 1 assignment used, quality = 1.00: * HG3 GLU 41 + HA GLU 41 OK 100 100 100 100 2.8-4.1 4.0=100 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 10 assignments used, quality = 1.00: * HG3 GLN 59 + HA GLN 59 OK 100 100 100 100 2.0-3.7 2203=96, 2219/2.9=42...(9) HG3 GLN 59 - HA GLN 359 far 10 100 10 - 1.9-10.0 HG2 GLU 113 - HA GLN 59 far 2 90 3 - 3.7-9.0 QG GLN 82 - HA ARG 346 far 0 57 0 - 6.1-31.7 QB GLU 90 - HA ARG 346 far 0 39 0 - 7.1-26.6 HG3 GLN 71 - HA ARG 46 far 0 58 0 - 7.1-11.5 HG2 GLU 113 - HA GLN 359 far 0 90 0 - 8.0-13.8 QB GLU 90 - HA GLN 359 far 0 78 0 - 8.4-18.9 HG2 GLU 113 - HA ARG 346 far 0 47 0 - 8.8-23.4 QG GLN 107 - HA GLN 59 far 0 97 0 - 9.9-13.9 Violated in 1 structures by 0.00 A. Peak 1317 from c13no.peaks (2.50, 2.50, 34.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 59 + HG2 GLN 59 OK 100 100 - 100 Peak 1318 from c13no.peaks (2.45, 2.45, 34.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLN 59 + HG3 GLN 59 OK 100 100 - 100 Peak 1322 from c13no.peaks (2.00, 2.00, 29.34 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 60 + HB3 GLU 60 OK 100 100 - 100 HB2 GLU 81 + HB2 GLU 81 OK 94 94 - 100 Peak 1323 from c13no.peaks (2.00, 4.22, 59.32 ppm; 3.01 A): 2 out of 21 assignments used, quality = 1.00: * HB3 GLU 60 + HA GLU 60 OK 100 100 100 100 2.2-2.7 3.0=100 QB ARG 70 + HA GLU 67 OK 28 57 63 79 2.3-3.9 3.2/2593=27, 3.2/2591=24...(9) QB GLU 54 - HA GLU 360 far 0 95 0 - 4.5-16.1 HB2 GLU 113 - HA GLU 367 far 0 84 0 - 4.5-22.1 QG PRO 75 - HA GLU 67 far 0 74 0 - 5.4-6.8 HB3 GLU 60 - HA GLU 360 far 0 100 0 - 5.8-13.7 HB2 GLU 81 - HA GLU 367 far 0 87 0 - 5.8-20.6 HB2 GLU 113 - HA GLU 360 far 0 96 0 - 6.6-17.6 HB3 PRO 97 - HA GLU 360 far 0 57 0 - 7.3-21.3 HB2 GLU 113 - HA GLU 60 far 0 96 0 - 7.3-15.1 HB2 GLU 81 - HA GLU 360 far 0 98 0 - 7.6-19.9 QB GLU 54 - HA GLU 367 far 0 82 0 - 7.8-24.3 HB3 GLU 60 - HA GLU 367 far 0 91 0 - 7.9-21.8 QB GLU 54 - HA GLU 60 far 0 95 0 - 8.4-12.8 HB2 GLU 113 - HA GLU 67 far 0 84 0 - 8.7-18.8 HG LEU 93 - HA GLU 360 far 0 99 0 - 8.9-21.6 QG PRO 75 - HA GLU 367 far 0 74 0 - 8.9-21.0 HB2 PRO 109 - HA GLU 360 far 0 93 0 - 8.9-21.7 QB GLN 82 - HA GLU 367 far 0 89 0 - 9.0-23.7 QB GLU 76 - HA GLU 67 far 0 81 0 - 9.5-11.0 HB2 GLU 81 - HA GLU 67 far 0 87 0 - 9.7-12.0 Violated in 0 structures by 0.00 A. Peak 1324 from c13no.peaks (2.35, 4.22, 59.32 ppm; 4.15 A increased from 3.32 A): 2 out of 10 assignments used, quality = 1.00: * HG3 GLU 60 + HA GLU 60 OK 99 100 100 99 2.8-4.1 4.2=99 HG2 GLU 67 + HA GLU 67 OK 70 70 100 100 3.6-4.2 4.1=100 HG3 GLU 60 - HA GLU 367 far 0 91 0 - 5.6-21.5 HG3 GLU 60 - HA GLU 360 far 0 100 0 - 5.6-13.3 HB2 LEU 87 - HA GLU 367 far 0 54 0 - 6.8-23.8 HG2 GLU 67 - HA GLU 60 far 0 83 0 - 7.3-11.5 HG2 GLU 67 - HA GLU 367 far 0 70 0 - 7.9-24.7 HB2 LEU 87 - HA GLU 67 far 0 54 0 - 8.0-11.6 QG GLU 99 - HA GLU 360 far 0 90 0 - 8.0-20.9 HG2 GLU 67 - HA GLU 360 far 0 83 0 - 9.7-20.6 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 11 assignments used, quality = 1.00: * HA GLN 64 + HG3 GLN 64 OK 100 100 100 100 2.7-4.0 3.6=100 HA PHE 50 - HG3 GLN 64 far 8 81 10 - 3.7-8.3 HA ALA 63 - HG3 GLN 364 far 4 85 5 - 2.0-17.0 HA TYR 52 - HG3 GLN 64 far 2 85 3 - 3.2-8.6 HA TYR 52 - HG3 GLN 364 far 2 85 3 - 3.9-17.3 HA ALA 63 - HG3 GLN 64 far 0 85 0 - 4.7-6.7 HA GLN 64 - HG3 GLN 364 far 0 100 0 - 4.7-20.1 HA PHE 50 - HG3 GLN 364 far 0 81 0 - 5.9-20.3 HD2 PRO 58 - HG3 GLN 364 far 0 60 0 - 6.6-19.2 HD2 PRO 112 - HG3 GLN 364 far 0 95 0 - 7.9-19.1 HD2 PRO 58 - HG3 GLN 64 far 0 60 0 - 9.7-13.4 Violated in 4 structures by 0.02 A. Peak 1337 from c13no.peaks (4.12, 2.73, 34.43 ppm; 4.08 A increased from 3.62 A): 1 out of 12 assignments used, quality = 1.00: * HA GLN 64 + HG2 GLN 64 OK 100 100 100 100 2.6-4.0 3.6=100 HA PHE 50 - HG2 GLN 64 far 10 81 13 - 3.8-8.2 HA ALA 63 - HG2 GLN 364 far 4 85 5 - 1.9-15.3 HA TYR 52 - HG2 GLN 64 far 4 85 5 - 4.1-8.2 HA TYR 52 - HG2 GLN 364 far 2 85 3 - 4.4-16.2 HA ALA 63 - HG2 GLN 64 far 0 85 0 - 4.8-6.2 HA GLN 64 - HG2 GLN 364 far 0 100 0 - 5.8-18.6 HA PHE 50 - HG2 GLN 364 far 0 81 0 - 6.7-19.1 HD2 PRO 58 - HG2 GLN 364 far 0 60 0 - 7.0-18.5 HD2 PRO 112 - HG2 GLN 364 far 0 95 0 - 8.1-18.4 HD2 PRO 58 - HG2 GLN 64 far 0 60 0 - 9.7-12.1 HD2 PRO 112 - HG2 GLN 64 far 0 95 0 - 9.9-14.2 Violated in 0 structures by 0.00 A. Peak 1338 from c13no.peaks (2.28, 2.28, 29.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 GLN 64 + HB2 GLN 64 OK 100 100 - 100 Peak 1339 from c13no.peaks (2.48, 4.12, 59.24 ppm; 4.19 A increased from 3.35 A): 1 out of 14 assignments used, quality = 1.00: * HG3 GLN 64 + HA GLN 64 OK 100 100 100 100 2.7-4.0 3.6=100 HG2 GLN 59 - HA TYR 352 poor 13 51 25 - 1.9-15.7 HG3 GLN 64 - HA GLN 364 far 3 100 3 - 4.7-20.1 HG2 GLU 113 - HA GLN 364 far 2 89 3 - 4.3-18.0 HG3 GLN 64 - HA TYR 52 far 2 71 3 - 3.2-8.6 HG3 GLN 64 - HA TYR 352 far 2 71 3 - 3.9-17.3 HG2 GLU 113 - HA GLN 64 far 0 89 0 - 6.5-15.3 HG2 GLN 59 - HA GLN 364 far 0 83 0 - 7.4-16.6 HG2 GLU 113 - HA TYR 52 far 0 56 0 - 8.0-17.2 HG2 GLN 59 - HA TYR 52 far 0 51 0 - 8.0-11.8 HB3 CYS 69 - HA GLN 64 far 0 68 0 - 8.0-10.2 QB GLU 90 - HA GLN 364 far 0 97 0 - 8.1-19.7 HG2 GLN 59 - HA GLN 64 far 0 83 0 - 8.2-13.6 HG2 GLU 113 - HA TYR 352 far 0 56 0 - 9.3-16.7 Violated in 0 structures by 0.00 A. Peak 1340 from c13no.peaks (2.14, 4.12, 59.24 ppm; 2.85 A): 3 out of 24 assignments used, quality = 0.99: * HB3 GLN 64 + HA GLN 64 OK 98 100 100 98 2.2-2.4 3.0=85, 2347/3.0=34...(13) QB GLU 67 + HA GLN 64 OK 56 85 93 72 2.0-3.4 2466=33, 2.5/2454=26...(6) QG GLU 53 + HA TYR 52 OK 29 63 63 74 3.2-3.6 2093/3.6=29, 2084=24...(7) HB2 GLU 60 - HA TYR 52 far 4 59 8 - 3.1-8.2 QG GLU 53 - HA GLN 364 far 2 96 3 - 3.2-19.4 QG GLU 53 - HA TYR 352 far 0 63 0 - 4.2-13.0 HB2 LEU 68 - HA GLN 64 far 0 78 0 - 4.4-8.4 HB2 GLU 60 - HA TYR 352 far 0 59 0 - 4.8-11.3 HB2 GLU 60 - HA GLN 364 far 0 92 0 - 5.0-17.9 HB3 GLN 64 - HA TYR 52 far 0 71 0 - 5.5-10.4 QB GLU 114 - HA GLN 364 far 0 65 0 - 6.1-20.6 QG GLU 53 - HA GLN 64 far 0 96 0 - 6.3-11.5 HB3 GLN 64 - HA TYR 352 far 0 71 0 - 6.7-18.7 HB3 GLN 64 - HA GLN 364 far 0 100 0 - 6.9-20.9 QB GLU 67 - HA GLN 364 far 0 85 0 - 7.0-19.5 HB2 GLU 60 - HA GLN 64 far 0 92 0 - 7.1-9.7 QB GLU 67 - HA TYR 352 far 0 53 0 - 7.4-20.1 QB GLU 85 - HA TYR 352 far 0 55 0 - 8.0-21.1 QB GLU 85 - HA GLN 364 far 0 87 0 - 8.1-19.3 QB GLU 67 - HA TYR 52 far 0 53 0 - 8.5-13.0 QB GLN 71 - HA GLN 64 far 0 100 0 - 8.5-10.6 QG GLU 90 - HA GLN 364 far 0 100 0 - 9.0-20.9 HB2 LEU 118 - HA GLN 364 far 0 83 0 - 9.7-25.2 HB2 LEU 68 - HA TYR 352 far 0 48 0 - 10.0-23.6 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 13 assignments used, quality = 1.00: * HB2 GLN 64 + HG2 GLN 64 OK 100 100 100 100 2.2-2.9 3.0=100 QG GLU 54 - HG2 GLN 364 far 0 85 0 - 4.4-17.3 HG3 GLU 67 - HG2 GLN 64 far 0 60 0 - 6.5-8.6 HG2 PRO 58 - HG2 GLN 364 far 0 78 0 - 6.7-18.9 HB VAL 119 - HG2 GLN 364 far 0 95 0 - 6.7-19.7 QG GLU 125 - HG2 GLN 364 far 0 81 0 - 6.8-25.9 HG3 GLU 114 - HG2 GLN 364 far 0 95 0 - 7.5-21.2 HB2 GLN 64 - HG2 GLN 364 far 0 100 0 - 7.6-17.3 HG3 GLU 85 - HG2 GLN 364 far 0 73 0 - 8.6-22.6 HG2 PRO 58 - HG2 GLN 64 far 0 78 0 - 8.7-12.2 HG3 GLU 67 - HG2 GLN 364 far 0 60 0 - 8.8-22.8 QG GLU 54 - HG2 GLN 64 far 0 85 0 - 9.2-13.9 QB GLN 107 - HG2 GLN 364 far 0 90 0 - 9.9-22.4 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 2.2-3.0 3.0=100 QG GLU 53 - HG2 GLN 64 far 7 96 8 - 3.2-9.4 QG GLU 53 - HG2 GLN 364 far 2 96 3 - 2.9-17.0 HB2 GLU 60 - HG2 GLN 64 far 2 92 3 - 3.5-6.8 QB GLU 67 - HG2 GLN 64 far 0 85 0 - 5.0-6.7 HB2 GLU 60 - HG2 GLN 364 far 0 92 0 - 5.1-15.8 QB GLU 67 - HG2 GLN 364 far 0 85 0 - 5.5-18.6 QB GLU 85 - HG2 GLN 364 far 0 87 0 - 6.6-18.8 HB2 LEU 68 - HG2 GLN 64 far 0 78 0 - 6.7-10.3 QB GLU 114 - HG2 GLN 364 far 0 65 0 - 7.2-19.3 HB3 GLN 64 - HG2 GLN 364 far 0 100 0 - 7.5-19.0 HB2 LEU 118 - HG2 GLN 364 far 0 83 0 - 8.4-23.3 HB2 LEU 68 - HG2 GLN 364 far 0 78 0 - 9.9-21.1 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 8 assignments used, quality = 0.82: * HG3 GLN 71 + HA GLN 71 OK 62 100 65 95 2.4-4.1 1.8/221=57, 3.9=50...(7) QG GLN 82 + HA GLN 82 OK 51 59 100 88 2.6-3.3 3.4=80, 1056/3.0=37, ~1354=4 QB GLU 90 - HA GLN 382 far 0 40 0 - 4.9-25.2 HG3 GLN 71 - HA GLN 382 far 0 59 0 - 6.8-28.7 QG GLN 82 - HA GLN 371 far 0 100 0 - 7.7-27.7 HG2 GLU 113 - HA GLN 82 far 0 48 0 - 8.3-14.2 QG GLN 82 - HA GLN 382 far 0 59 0 - 8.6-22.1 QB GLU 90 - HA GLN 82 far 0 40 0 - 9.1-11.3 Violated in 0 structures by 0.00 A. Peak 1350 from c13no.peaks (2.71, 2.71, 34.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 71 + HG2 GLN 71 OK 100 100 - 100 Peak 1351 from c13no.peaks (2.45, 2.45, 34.75 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 GLN 71 + HG3 GLN 71 OK 100 100 - 100 QG GLN 82 + QG GLN 82 OK 100 100 - 100 Peak 1354 from c13no.peaks (3.98, 2.45, 34.75 ppm; 3.25 A): 3 out of 16 assignments used, quality = 0.89: HA GLN 82 + QG GLN 82 OK 63 67 100 94 2.6-3.3 3.4=88, 3.0/1056=40...(4) * HA GLN 71 + HG3 GLN 71 OK 63 100 65 97 2.4-4.1 221/1.8=61, 3.9=56...(7) HB3 SER 79 + QG GLN 82 OK 22 86 78 33 1.9-4.4 3.7/2934=29, 346/1052=5 HB3 SER 111 - QG GLN 82 far 0 91 0 - 5.8-13.0 HB3 SER 79 - HG3 GLN 371 far 0 87 0 - 5.8-28.5 HA ARG 46 - QG GLN 382 far 0 100 0 - 6.1-31.7 HA GLN 105 - QG GLN 382 far 0 99 0 - 6.4-30.2 HD2 PRO 75 - HG3 GLN 71 far 0 81 0 - 6.4-9.1 HB3 SER 79 - QG GLN 382 far 0 86 0 - 6.6-23.5 HA GLN 82 - HG3 GLN 371 far 0 68 0 - 6.8-28.7 HA ARG 46 - HG3 GLN 71 far 0 100 0 - 7.1-11.5 HA GLN 71 - QG GLN 382 far 0 100 0 - 7.7-27.7 HD2 PRO 75 - QG GLN 82 far 0 80 0 - 8.2-10.5 QA GLY 106 - QG GLN 382 far 0 65 0 - 8.3-29.1 HA GLN 82 - QG GLN 382 far 0 67 0 - 8.6-22.1 HA GLN 91 - QG GLN 382 far 0 98 0 - 9.8-27.8 Violated in 0 structures by 0.00 A. Peak 1355 from c13no.peaks (3.98, 2.71, 34.75 ppm; 3.80 A increased from 3.58 A): 1 out of 5 assignments used, quality = 1.00: * HA GLN 71 + HG2 GLN 71 OK 100 100 100 100 3.0-3.6 221=100, 3.0/271=65...(8) HD2 PRO 75 - HG2 GLN 71 far 0 81 0 - 6.7-8.2 HB3 SER 79 - HG2 GLN 371 far 0 87 0 - 7.5-28.3 HA GLN 82 - HG2 GLN 371 far 0 68 0 - 7.6-28.2 HA ARG 46 - HG2 GLN 71 far 0 100 0 - 8.0-10.5 Violated in 3 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 8 assignments used, quality = 1.00: * HG3 GLU 67 + HG2 GLU 67 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLN 64 - HG2 GLU 67 far 0 60 0 - 3.9-5.4 HG3 GLU 113 - HG2 GLU 367 far 0 57 0 - 6.1-21.4 HG3 GLU 114 - HG2 GLU 367 far 0 90 0 - 6.8-24.8 HG3 GLU 113 - HG2 GLU 67 far 0 57 0 - 7.5-17.3 HG3 GLU 85 - HG2 GLU 367 far 0 100 0 - 7.5-25.2 HB2 GLN 64 - HG2 GLU 367 far 0 60 0 - 8.5-21.9 QG GLU 54 - HG2 GLU 367 far 0 97 0 - 9.0-22.4 Violated in 0 structures by 0.00 A. Peak 1361 from c13no.peaks (2.12, 2.37, 35.40 ppm; 2.79 A): 1 out of 11 assignments used, quality = 1.00: * QB GLU 67 + HG2 GLU 67 OK 100 100 100 100 2.1-2.3 2.5=100 HB3 GLN 64 - HG2 GLU 67 far 2 85 3 - 3.3-4.7 QB GLN 71 - HG2 GLU 67 far 0 85 0 - 5.9-7.7 QB GLU 85 - HG2 GLU 367 far 0 100 0 - 6.7-20.8 QB GLU 114 - HG2 GLU 367 far 0 99 0 - 7.6-23.3 HB2 GLU 60 - HG2 GLU 367 far 0 100 0 - 7.7-20.7 QB GLU 67 - HG2 GLU 367 far 0 100 0 - 8.0-21.6 HB3 GLN 64 - HG2 GLU 367 far 0 85 0 - 8.1-23.4 QB GLN 59 - HG2 GLU 367 far 0 96 0 - 8.1-17.9 QB GLN 59 - HG2 GLU 67 far 0 96 0 - 8.6-12.6 QG GLU 90 - HG2 GLU 367 far 0 87 0 - 9.2-23.4 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 7 assignments used, quality = 1.00: * HA GLU 67 + HG2 GLU 67 OK 100 100 100 100 3.6-4.2 4.1=100 HA ALA 117 - HG2 GLU 367 far 0 60 0 - 6.7-23.0 HA GLU 60 - HG2 GLU 67 far 0 97 0 - 7.3-11.5 HA GLU 53 - HG2 GLU 367 far 0 81 0 - 7.7-24.7 HA GLU 67 - HG2 GLU 367 far 0 100 0 - 7.9-24.7 HA2 GLY 57 - HG2 GLU 367 far 0 100 0 - 9.5-23.5 HA GLU 60 - HG2 GLU 367 far 0 97 0 - 9.7-20.6 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 5 assignments used, quality = 1.00: * HA GLU 67 + HG3 GLU 67 OK 100 100 100 100 3.1-3.5 191=100, 2.9/2468=55...(7) HA ALA 117 - HG3 GLU 367 far 0 60 0 - 7.6-24.6 HA GLU 60 - HG3 GLU 67 far 0 97 0 - 8.4-12.7 HA GLU 53 - HG3 GLU 367 far 0 81 0 - 8.7-25.6 HA GLU 67 - HG3 GLU 367 far 0 100 0 - 9.5-25.9 Violated in 0 structures by 0.00 A. Peak 1366 from c13no.peaks (2.12, 2.12, 29.25 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * QB GLU 67 + QB GLU 67 OK 100 100 - 100 HB2 GLU 60 + HB2 GLU 60 OK 97 97 - 100 HB3 GLN 64 + HB3 GLN 64 OK 51 51 - 100 Peak 1369 from c13no.peaks (4.21, 2.12, 29.25 ppm; 2.96 A): 2 out of 27 assignments used, quality = 1.00: * HA GLU 67 + QB GLU 67 OK 100 100 100 100 2.1-2.2 2.5=100 HA GLU 60 + HB2 GLU 60 OK 92 93 100 100 2.5-3.0 3.0=96, 3.0/2250=41...(12) HA2 GLY 57 - HB2 GLU 60 far 10 97 10 - 2.7-5.8 HA2 GLY 57 - HB2 GLU 360 far 5 97 5 - 3.0-15.7 HA ALA 117 - HB3 GLN 364 far 0 34 0 - 3.8-20.2 HA GLU 53 - HB2 GLU 360 far 0 76 0 - 4.1-13.6 HA GLU 60 - HB2 GLU 360 far 0 93 0 - 4.3-12.2 HA GLU 53 - HB2 GLU 60 far 0 76 0 - 4.3-9.7 HA GLU 60 - HB3 GLN 64 far 0 62 0 - 4.3-7.9 HA ALA 117 - HB2 GLU 360 far 0 56 0 - 4.6-18.8 HA GLU 53 - HB3 GLN 364 far 0 48 0 - 5.5-20.8 HA GLU 53 - QB GLU 367 far 0 81 0 - 5.5-22.5 HA ALA 117 - QB GLU 367 far 0 60 0 - 5.6-20.8 HA GLU 67 - HB3 GLN 364 far 0 68 0 - 5.7-23.6 HA GLU 67 - HB3 GLN 64 far 0 68 0 - 6.2-8.2 HA GLU 60 - QB GLU 367 far 0 97 0 - 6.8-17.7 HA GLU 60 - QB GLU 67 far 0 97 0 - 7.0-9.6 HA2 GLY 57 - HB3 GLN 364 far 0 67 0 - 7.1-21.3 HA ALA 117 - HB2 GLU 60 far 0 56 0 - 7.3-13.7 HA LEU 118 - HB2 GLU 360 far 0 78 0 - 7.7-22.0 HA GLU 67 - HB2 GLU 360 far 0 98 0 - 7.7-21.5 HA2 GLY 57 - QB GLU 367 far 0 100 0 - 7.8-20.5 HA LEU 118 - HB3 GLN 364 far 0 49 0 - 7.9-24.6 HA GLU 60 - HB3 GLN 364 far 0 62 0 - 8.0-17.6 HA LEU 118 - QB GLU 367 far 0 83 0 - 8.3-23.6 HA GLU 67 - QB GLU 367 far 0 100 0 - 8.5-21.2 HA GLU 53 - HB3 GLN 64 far 0 48 0 - 9.2-13.5 Violated in 0 structures by 0.00 A. Peak 1371 from c13no.peaks (2.39, 2.39, 36.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 76 + HG2 GLU 76 OK 100 100 - 100 Peak 1375 from c13no.peaks (2.22, 3.83, 61.06 ppm; 3.86 A increased from 3.43 A): 1 out of 5 assignments used, quality = 1.00: * HG3 GLU 81 + HA GLU 81 OK 100 100 100 100 2.7-3.7 3.7=100 HG3 GLU 81 - HA GLU 381 far 3 100 3 - 3.8-20.4 HG3 GLU 113 - HA GLU 81 far 2 100 3 - 4.0-11.0 HG3 GLU 113 - HA GLU 381 far 0 100 0 - 5.8-15.6 HB2 MET 83 - HA GLU 81 far 0 100 0 - 6.0-7.1 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; 4.39 A increased from 4.13 A): 1 out of 5 assignments used, quality = 0.49: HB2 PHE 92 + HA LEU 89 OK 49 56 100 88 2.0-4.3 4.1/2935=42...(6) HA CYS 69 - HA GLN 71 far 0 56 0 - 6.2-6.8 HD3 ARG 108 - HA GLN 82 far 0 83 0 - 9.4-17.8 HB2 PHE 92 - HA LEU 389 far 0 56 0 - 9.7-15.3 HD3 ARG 108 - HA LEU 89 far 0 62 0 - 9.7-15.1 Violated in 0 structures by 0.00 A. Peak 1387 from c13no.peaks (2.39, 2.39, 37.34 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 GLU 85 + HG2 GLU 85 OK 100 100 - 100 HG2 GLU 81 + HG2 GLU 81 OK 36 36 - 100 Peak 1388 from c13no.peaks (2.26, 2.26, 37.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 85 + HG3 GLU 85 OK 100 100 - 100 Peak 1389 from c13no.peaks (4.07, 2.26, 37.34 ppm; 3.88 A increased from 3.65 A): 1 out of 8 assignments used, quality = 1.00: * HA GLU 85 + HG3 GLU 85 OK 100 100 100 100 2.4-4.2 325=99, 1390/1.8=78...(6) HA ALA 43 - HG3 GLU 385 far 0 68 0 - 5.8-31.6 HA LEU 68 - HG3 GLU 385 far 0 99 0 - 6.5-26.1 HA ALA 42 - HG3 GLU 385 far 0 93 0 - 7.7-36.1 HA GLU 114 - HG3 GLU 85 far 0 93 0 - 8.8-15.8 HA ALA 63 - HG3 GLU 85 far 0 63 0 - 9.1-13.7 HA LEU 96 - HG3 GLU 385 far 0 99 0 - 9.3-26.3 HA GLU 85 - HG3 GLU 385 far 0 100 0 - 9.5-19.7 Violated in 3 structures by 0.03 A. Peak 1390 from c13no.peaks (4.07, 2.39, 37.34 ppm; 3.77 A increased from 3.55 A): 1 out of 16 assignments used, quality = 0.99: * HA GLU 85 + HG2 GLU 85 OK 99 100 100 99 2.6-3.8 326=90, 325/1.8=75...(4) HA LEU 68 - HG2 GLU 381 far 2 64 3 - 2.9-26.5 HA ALA 43 - HG2 GLU 381 far 1 37 3 - 3.3-32.2 HA LEU 68 - HG2 GLU 385 far 0 99 0 - 5.5-26.2 HA GLU 114 - HG2 GLU 81 far 0 56 0 - 5.7-18.2 HA GLU 85 - HG2 GLU 81 far 0 65 0 - 6.0-8.9 HA ALA 42 - HG2 GLU 381 far 0 56 0 - 6.7-36.7 HA GLU 85 - HG2 GLU 381 far 0 65 0 - 6.9-23.1 HA ALA 43 - HG2 GLU 385 far 0 68 0 - 7.0-31.6 HA ALA 63 - HG2 GLU 381 far 0 34 0 - 7.7-18.7 HA ALA 42 - HG2 GLU 385 far 0 93 0 - 9.2-36.0 HA ALA 63 - HG2 GLU 81 far 0 34 0 - 9.2-13.6 HA2 GLY 39 - HG2 GLU 381 far 0 60 0 - 9.6-37.4 HA GLU 114 - HG2 GLU 85 far 0 93 0 - 9.8-15.9 HA GLU 85 - HG2 GLU 385 far 0 100 0 - 9.8-19.6 HA ALA 63 - HG2 GLU 85 far 0 63 0 - 9.8-13.5 Violated in 0 structures by 0.00 A. Peak 1399 from c13no.peaks (2.14, 2.14, 37.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG GLU 90 + QG GLU 90 OK 100 100 - 100 Peak 1402 from c13no.peaks (1.84, 1.84, 34.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 91 + HG2 GLN 91 OK 100 100 - 100 Peak 1403 from c13no.peaks (1.28, 1.28, 34.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLN 91 + HG3 GLN 91 OK 100 100 - 100 Peak 1404 from c13no.peaks (3.21, 1.84, 34.10 ppm; 5.50 A): 0 out of 4 assignments used, quality = 0.00: HD2 ARG 44 - HG2 GLN 91 far 0 65 0 - 6.2-11.9 HD2 ARG 70 - HG2 GLN 391 far 0 87 0 - 7.5-23.7 HD2 ARG 70 - HG2 GLN 91 far 0 87 0 - 9.2-13.4 HD3 PRO 97 - HG2 GLN 91 far 0 68 0 - 9.5-14.3 Violated in 20 structures by 2.43 A. Peak 1405 from c13no.peaks (3.97, 1.84, 34.10 ppm; 4.93 A): 2 out of 11 assignments used, quality = 1.00: * HA GLN 91 + HG2 GLN 91 OK 100 100 100 100 2.5-4.1 3.6=100 HA PHE 92 + HG2 GLN 91 OK 46 76 75 80 3.3-5.7 3229/8296=45...(4) HA PRO 112 - HG2 GLN 391 far 2 97 3 - 5.2-18.7 HB3 SER 111 - HG2 GLN 391 far 2 73 3 - 5.4-23.9 HA PRO 112 - HG2 GLN 91 far 0 97 0 - 6.9-10.5 HA GLN 59 - HG2 GLN 391 far 0 93 0 - 7.2-17.4 HA ARG 46 - HG2 GLN 91 far 0 97 0 - 7.4-9.8 HA GLN 105 - HG2 GLN 91 far 0 100 0 - 8.6-15.6 HA PHE 92 - HG2 GLN 391 far 0 76 0 - 9.8-18.5 HB3 SER 111 - HG2 GLN 91 far 0 73 0 - 9.8-14.6 HA GLN 59 - HG2 GLN 91 far 0 93 0 - 9.9-13.0 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 3 assignments used, quality = 0.00: HB2 HIS 51 - HG3 GLN 391 far 5 100 5 - 5.0-23.1 HB2 HIS 51 - HG3 GLN 91 far 0 100 0 - 7.7-10.2 HE3 LYS 80 - HG3 GLN 391 far 0 65 0 - 9.2-27.0 Violated in 19 structures by 3.38 A. Peak 1407 from c13no.peaks (3.97, 1.28, 34.10 ppm; 4.93 A): 2 out of 12 assignments used, quality = 1.00: * HA GLN 91 + HG3 GLN 91 OK 100 100 100 100 2.1-3.9 3.6=100 HA PHE 92 + HG3 GLN 91 OK 50 76 83 79 2.7-6.3 3229/3216=41...(4) HA PRO 112 - HG3 GLN 91 far 0 97 0 - 5.7-11.1 HA GLN 59 - HG3 GLN 391 far 0 93 0 - 6.0-17.7 HA PRO 112 - HG3 GLN 391 far 0 97 0 - 6.3-19.1 HB3 SER 111 - HG3 GLN 391 far 0 73 0 - 6.6-24.1 HA ARG 46 - HG3 GLN 91 far 0 97 0 - 7.3-11.1 HA PHE 92 - HG3 GLN 391 far 0 76 0 - 8.5-16.8 HA GLN 59 - HG3 GLN 91 far 0 93 0 - 9.1-13.2 HB3 SER 111 - HG3 GLN 91 far 0 73 0 - 9.2-14.2 HA GLN 91 - HG3 GLN 391 far 0 100 0 - 9.3-21.4 HA GLN 82 - HG3 GLN 391 far 0 89 0 - 9.8-28.0 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 4 assignments used, quality = 0.00: HB3 HIS 51 - HA GLN 391 far 5 90 5 - 5.5-24.2 HB3 CYS 49 - HA GLN 91 far 0 99 0 - 7.5-10.4 HB3 HIS 51 - HA GLN 91 far 0 90 0 - 8.0-11.9 HB3 CYS 49 - HA GLN 391 far 0 99 0 - 9.8-27.4 Violated in 20 structures by 3.03 A. Peak 1409 from c13no.peaks (2.34, 2.34, 36.69 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG GLU 99 + QG GLU 99 OK 100 100 - 100 HG3 GLU 60 + HG3 GLU 60 OK 77 77 - 100 Peak 1411 from c13no.peaks (4.15, 2.34, 36.69 ppm; 3.34 A): 1 out of 7 assignments used, quality = 0.99: * HA GLU 99 + QG GLU 99 OK 99 100 100 99 2.5-3.3 3.4=98, 3.6/243=38...(5) HA PRO 98 - QG GLU 99 far 0 97 0 - 4.8-6.5 HA PHE 50 - HG3 GLU 360 far 0 85 0 - 6.4-16.8 HA PHE 50 - HG3 GLU 60 far 0 85 0 - 6.9-11.0 HA ALA 102 - QG GLU 99 far 0 85 0 - 7.1-8.3 HD2 PRO 112 - QG GLU 399 far 0 87 0 - 7.2-25.5 HA PRO 98 - QG GLU 399 far 0 97 0 - 8.9-21.3 Violated in 7 structures by 0.03 A. Peak 1414 from c13no.peaks (2.83, 3.56, 60.67 ppm; 5.50 A): 0 out of 3 assignments used, quality = 0.00: HB2 ASP 120 - HA GLN 401 far 0 78 0 - 6.6-22.0 QD ARG 48 - HA GLN 101 far 0 92 0 - 7.5-16.7 HB2 ASP 120 - HA GLN 101 far 0 78 0 - 9.0-11.7 Violated in 20 structures by 2.80 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 2.2-2.9 460=100, 3.0/3605=48...(9) QA GLY 106 - QG GLN 105 far 2 78 3 - 3.5-5.3 HA GLN 82 - QG GLN 405 far 0 81 0 - 4.8-29.4 HB3 SER 79 - QG GLN 405 far 0 76 0 - 5.2-32.3 HA PHE 92 - HG2 GLN 101 far 0 51 0 - 5.4-9.0 HA PRO 112 - HG2 GLN 101 far 0 66 0 - 5.8-13.3 HA GLN 105 - HG2 GLN 101 far 0 68 0 - 5.9-8.2 QA GLY 127 - QG GLN 105 far 0 99 0 - 6.0-19.7 HA PRO 112 - QG GLN 105 far 0 99 0 - 6.1-11.3 QA GLY 121 - QG GLN 405 far 0 100 0 - 6.7-24.2 HB3 SER 111 - QG GLN 405 far 0 83 0 - 6.8-26.5 HA PRO 112 - HG2 GLN 401 far 0 66 0 - 6.9-20.1 HA GLN 91 - HG2 GLN 101 far 0 67 0 - 6.9-9.7 HA GLN 59 - HG2 GLN 401 far 0 53 0 - 7.1-20.2 HA GLN 82 - HG2 GLN 401 far 0 48 0 - 7.5-30.3 HA GLN 91 - QG GLN 105 far 0 100 0 - 7.8-11.5 QA GLY 121 - HG2 GLN 401 far 0 68 0 - 7.9-21.7 HA GLN 59 - HG2 GLN 101 far 0 53 0 - 8.1-13.3 HB3 SER 111 - QG GLN 105 far 0 83 0 - 8.2-13.2 HA PRO 112 - QG GLN 405 far 0 99 0 - 8.5-21.4 HB3 SER 111 - HG2 GLN 401 far 0 50 0 - 8.7-25.9 HA PHE 92 - QG GLN 105 far 0 85 0 - 8.8-12.0 QA GLY 106 - HG2 GLN 101 far 0 46 0 - 8.9-10.6 QA GLY 127 - HG2 GLN 101 far 0 66 0 - 9.2-20.4 HB3 SER 111 - HG2 GLN 101 far 0 50 0 - 9.5-17.2 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 5 assignments used, quality = 1.00: * HA GLN 107 + QG GLN 107 OK 100 100 100 100 2.3-3.3 3.4=100 HA ARG 108 - QG GLN 107 far 0 96 0 - 5.3-6.4 HA LEU 122 - QG GLN 107 far 0 89 0 - 5.5-8.2 HA ARG 123 - QG GLN 107 far 0 100 0 - 8.8-11.0 HB2 SER 111 - QG GLN 107 far 0 87 0 - 9.1-11.5 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 17 assignments used, quality = 1.00: * HA GLU 113 + HG2 GLU 113 OK 100 100 100 100 2.0-2.9 492=99, 1431/1.8=77...(16) HA3 GLY 94 - HG2 GLU 413 far 10 97 10 - 2.2-22.6 HA LEU 62 - HG2 GLU 113 far 7 89 8 - 3.7-8.3 HD2 PRO 97 - HG2 GLU 413 far 2 83 3 - 3.8-21.2 HD3 PRO 112 - HG2 GLU 113 far 0 99 0 - 4.3-7.3 HA ARG 66 - HG2 GLU 113 far 0 100 0 - 4.5-13.5 HA LEU 62 - HG2 GLU 413 far 0 89 0 - 5.7-13.2 HA ARG 66 - HG2 GLU 413 far 0 100 0 - 6.1-17.3 HD3 PRO 112 - HG2 GLU 413 far 0 99 0 - 6.6-14.4 HA2 GLY 110 - HG2 GLU 113 far 0 81 0 - 8.0-10.9 HA LYS 80 - HG2 GLU 413 far 0 99 0 - 8.0-18.7 HA LYS 80 - HG2 GLU 113 far 0 99 0 - 8.1-16.6 HA VAL 104 - HG2 GLU 413 far 0 100 0 - 8.3-23.2 HA GLU 113 - HG2 GLU 413 far 0 100 0 - 8.6-14.2 HA2 GLY 110 - HG2 GLU 413 far 0 81 0 - 8.9-20.9 HD2 PRO 126 - HG2 GLU 413 far 0 73 0 - 9.0-31.7 HD3 PRO 58 - HG2 GLU 113 far 0 89 0 - 9.0-13.3 Violated in 0 structures by 0.00 A. Peak 1431 from c13no.peaks (3.80, 2.22, 37.66 ppm; 3.58 A increased from 3.37 A): 1 out of 17 assignments used, quality = 1.00: * HA GLU 113 + HG3 GLU 113 OK 100 100 100 100 2.2-3.5 491=98, 1429/1.8=70...(15) HA3 GLY 94 - HG3 GLU 413 far 5 97 5 - 3.6-22.4 HA ARG 66 - HG3 GLU 113 far 0 100 0 - 4.3-13.0 HA LEU 62 - HG3 GLU 113 far 0 89 0 - 4.3-9.1 HA LEU 62 - HG3 GLU 413 far 0 89 0 - 4.3-13.5 HA ARG 66 - HG3 GLU 413 far 0 100 0 - 4.4-18.3 HD2 PRO 97 - HG3 GLU 413 far 0 83 0 - 4.4-20.9 HD3 PRO 112 - HG3 GLU 113 far 0 99 0 - 4.5-7.2 HD3 PRO 112 - HG3 GLU 413 far 0 99 0 - 5.9-14.8 HA VAL 104 - HG3 GLU 413 far 0 100 0 - 7.1-23.6 HA LYS 80 - HG3 GLU 413 far 0 99 0 - 7.3-19.9 HA LYS 80 - HG3 GLU 113 far 0 99 0 - 7.4-15.6 HA2 GLY 110 - HG3 GLU 413 far 0 81 0 - 7.9-21.6 HA2 GLY 110 - HG3 GLU 113 far 0 81 0 - 8.4-11.5 HD2 PRO 126 - HG3 GLU 413 far 0 73 0 - 8.4-32.0 HD3 PRO 58 - HG3 GLU 113 far 0 89 0 - 9.0-13.3 HA GLU 113 - HG3 GLU 413 far 0 100 0 - 9.2-14.8 Violated in 3 structures by 0.01 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 29 assignments used, quality = 1.00: * HA GLU 113 + HB3 GLU 113 OK 100 100 100 100 2.2-2.9 3.0=100 HA3 GLY 94 - HB3 GLU 413 far 2 97 3 - 3.3-24.3 HA2 GLY 110 - HB3 GLU 81 far 1 32 3 - 3.6-16.0 HA ARG 66 - HB3 GLU 413 far 0 100 0 - 5.0-19.6 HD3 PRO 112 - HB3 GLU 113 far 0 99 0 - 5.3-7.4 HD2 PRO 97 - HB3 GLU 413 far 0 83 0 - 5.5-22.1 HA LYS 80 - HB3 GLU 81 far 0 45 0 - 5.5-6.6 HA LEU 62 - HB3 GLU 413 far 0 89 0 - 5.5-14.0 HA LEU 62 - HB3 GLU 113 far 0 89 0 - 5.9-10.8 HA ARG 66 - HB3 GLU 113 far 0 100 0 - 6.2-15.8 HD3 PRO 112 - HB3 GLU 81 far 0 45 0 - 6.4-11.3 HA VAL 104 - HB3 GLU 413 far 0 100 0 - 6.5-24.9 HA LEU 62 - HB3 GLU 381 far 0 37 0 - 6.6-18.6 HA LYS 80 - HB3 GLU 381 far 0 45 0 - 6.8-22.8 HD3 PRO 112 - HB3 GLU 413 far 0 99 0 - 7.1-16.7 HD3 PRO 112 - HB3 GLU 381 far 0 45 0 - 7.2-21.2 HA VAL 104 - HB3 GLU 381 far 0 47 0 - 7.5-29.6 HA3 GLY 94 - HB3 GLU 381 far 0 43 0 - 7.5-30.8 HA ARG 66 - HB3 GLU 81 far 0 47 0 - 7.5-10.4 HA LYS 80 - HB2 ARG 74 far 0 72 0 - 7.6-8.4 HA GLU 113 - HB3 GLU 81 far 0 47 0 - 7.7-13.6 HA ARG 66 - HB3 GLU 381 far 0 47 0 - 8.0-21.7 HA2 GLY 110 - HB3 GLU 113 far 0 81 0 - 8.2-10.9 HA LYS 80 - HB3 GLU 413 far 0 99 0 - 8.4-20.8 HA LYS 80 - HB3 GLU 113 far 0 99 0 - 8.5-18.6 HD2 PRO 126 - HB3 GLU 413 far 0 73 0 - 8.6-32.5 HD3 PRO 58 - HB3 GLU 113 far 0 89 0 - 8.8-13.6 HA2 GLY 110 - HB3 GLU 413 far 0 81 0 - 9.0-23.5 HD3 PRO 58 - HB3 GLU 413 far 0 89 0 - 9.3-18.2 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): 1 out of 5 assignments used, quality = 1.00: * HA GLU 114 + HG2 GLU 114 OK 100 100 100 100 3.6-4.1 4.0=100 HA ALA 63 - HG2 GLU 414 far 0 93 0 - 6.3-19.9 HA GLU 85 - HG2 GLU 114 far 0 93 0 - 6.6-12.0 HA ALA 63 - HG2 GLU 114 far 0 93 0 - 8.1-16.9 HA LEU 96 - HG2 GLU 414 far 0 81 0 - 9.9-24.5 Violated in 0 structures by 0.00 A. Peak 1446 from c13no.peaks (4.09, 2.27, 37.01 ppm; 3.70 A increased from 3.48 A): 1 out of 14 assignments used, quality = 1.00: * HA GLU 114 + HG3 GLU 114 OK 100 100 100 100 2.7-3.5 502=100, 3.0/3864=54...(7) HD2 PRO 58 - QG GLU 354 far 12 99 13 - 2.0-11.1 HD2 PRO 58 - QG GLU 54 far 7 99 8 - 4.0-7.9 HA TYR 52 - QG GLU 354 far 2 92 3 - 3.0-12.5 HA ALA 63 - QG GLU 354 far 0 92 0 - 4.6-19.5 HA TYR 52 - QG GLU 54 far 0 92 0 - 4.6-7.3 HA ALA 63 - HG3 GLU 414 far 0 93 0 - 5.2-18.3 HA LEU 96 - QG GLU 54 far 0 79 0 - 5.2-8.5 HA GLU 85 - HG3 GLU 114 far 0 93 0 - 5.9-11.1 HA LEU 96 - QG GLU 354 far 0 79 0 - 6.8-11.5 HA GLU 114 - QG GLU 354 far 0 99 0 - 6.9-19.7 HA ALA 63 - HG3 GLU 114 far 0 93 0 - 7.3-15.7 HA LEU 96 - HG3 GLU 414 far 0 81 0 - 8.3-22.9 HA LEU 68 - HG3 GLU 414 far 0 83 0 - 9.7-27.2 Violated in 0 structures by 0.00 A. Peak 1449 from c13no.peaks (2.06, 2.06, 29.90 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 GLU 125 + HB2 GLU 125 OK 100 100 - 100 HB2 GLN 101 + HB2 GLN 101 OK 84 84 - 100 Peak 1450 from c13no.peaks (4.59, 4.59, 55.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 125 + HA GLU 125 OK 100 100 - 100 Peak 1451 from c13no.peaks (2.30, 4.59, 55.13 ppm; 4.31 A): 1 out of 4 assignments used, quality = 1.00: * QG GLU 125 + HA GLU 125 OK 100 100 100 100 2.0-2.5 3.3=100 HB2 PRO 126 - HA GLU 125 far 0 99 0 - 5.5-5.6 HG2 PRO 97 - HA GLU 125 far 0 83 0 - 6.9-15.8 QB GLN 107 - HA GLU 125 far 0 100 0 - 9.2-16.2 Violated in 0 structures by 0.00 A. Peak 1452 from c13no.peaks (1.94, 4.59, 55.13 ppm; 4.06 A): 1 out of 4 assignments used, quality = 1.00: * HB3 GLU 125 + HA GLU 125 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 ARG 103 - HA GLU 125 far 4 85 5 - 4.4-12.9 HG LEU 122 - HA GLU 125 far 0 100 0 - 4.9-9.5 HB3 GLU 113 - HA GLU 425 far 0 89 0 - 6.9-30.5 Violated in 0 structures by 0.00 A. Peak 1453 from c13no.peaks (2.06, 4.59, 55.13 ppm; 5.10 A): 2 out of 4 assignments used, quality = 1.00: * HB2 GLU 125 + HA GLU 125 OK 100 100 100 100 2.2-3.0 3.0=100 QG PRO 126 + HA GLU 125 OK 98 98 100 100 3.8-4.1 2.2/4082=100...(4) QB GLU 99 - HA GLU 125 lone 0 95 23 1 2.8-13.3 HB3 PRO 97 - HA GLU 125 far 0 73 0 - 8.2-18.8 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 2.2-3.0 3.0=100 HA ASP 120 - HB2 GLN 401 far 0 51 0 - 4.6-22.0 HA ASP 120 - HB2 GLU 125 far 0 68 0 - 6.8-13.7 HA PRO 58 - HB2 GLN 101 far 0 62 0 - 7.4-12.3 HA ASP 120 - HB2 GLU 425 far 0 68 0 - 8.8-25.2 HA PRO 58 - HB2 GLN 401 far 0 62 0 - 9.0-18.9 HA ASP 120 - HB2 GLN 101 far 0 51 0 - 10.0-13.5 Violated in 0 structures by 0.00 A. Peak 1459 from c13no.peaks (3.28, 4.59, 55.13 ppm; 4.97 A): 0 out of 0 assignments used, quality = 0.00: Peak 1460 from c13no.peaks (2.30, 2.30, 36.37 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG GLU 125 + QG GLU 125 OK 100 100 - 100 HG3 GLU 76 + HG3 GLU 76 OK 62 62 - 100 Peak 1462 from c13no.peaks (4.59, 2.30, 36.37 ppm; 4.26 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 125 + QG GLU 125 OK 100 100 100 100 2.0-2.5 3.3=100 HA ASP 120 - QG GLU 125 far 2 68 3 - 4.3-12.1 HA ASP 120 - QG GLU 425 far 0 68 0 - 6.8-23.3 Violated in 0 structures by 0.00 A. Peak 1467 from c13no.peaks (1.97, 1.97, 30.22 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 GLU 53 + HB2 GLU 53 OK 100 100 - 100 QB ARG 70 + QB ARG 70 OK 86 86 - 100 Peak 1468 from c13no.peaks (1.79, 1.79, 30.22 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 53 + HB3 GLU 53 OK 100 100 - 100 HG2 ARG 78 + HG2 ARG 78 OK 54 54 - 100 Peak 1471 from c13no.peaks (4.23, 1.79, 30.22 ppm; 3.54 A): 1 out of 10 assignments used, quality = 1.00: * HA GLU 53 + HB3 GLU 53 OK 100 100 100 100 2.2-3.0 3.0=100 HA GLU 60 - HB3 GLU 353 far 2 97 3 - 3.5-15.9 HA THR 56 - HB3 GLU 353 far 2 83 3 - 2.8-14.9 HA GLU 60 - HB3 GLU 53 far 0 97 0 - 4.5-12.7 HA THR 56 - HB3 GLU 53 far 0 83 0 - 4.5-7.3 HA2 GLY 57 - HB3 GLU 353 far 0 71 0 - 4.9-14.9 HA GLU 53 - HB3 GLU 353 far 0 100 0 - 5.0-13.7 HA2 GLY 57 - HB3 GLU 53 far 0 71 0 - 5.3-9.8 HA GLU 67 - HB3 GLU 353 far 0 81 0 - 6.0-26.7 HA ALA 117 - HB3 GLU 353 far 0 99 0 - 7.9-17.4 Violated in 0 structures by 0.00 A. Peak 1472 from c13no.peaks (4.23, 1.97, 30.22 ppm; 3.23 A): 2 out of 13 assignments used, quality = 1.00: * HA GLU 53 + HB2 GLU 53 OK 100 100 100 100 2.2-2.9 3.0=100 HA GLU 67 + QB ARG 70 OK 37 64 73 79 2.3-3.9 2593/3.2=26, 2591/3.2=19...(9) HA THR 56 - HB2 GLU 353 far 0 83 0 - 4.1-14.5 HA GLU 60 - HB2 GLU 353 far 0 97 0 - 4.4-17.2 HA THR 56 - HB2 GLU 53 far 0 83 0 - 4.4-7.6 HA2 GLY 57 - HB2 GLU 353 far 0 71 0 - 5.3-14.9 HA2 GLY 57 - HB2 GLU 53 far 0 71 0 - 5.5-8.7 HA GLU 60 - HB2 GLU 53 far 0 97 0 - 5.9-12.3 HA GLU 53 - HB2 GLU 353 far 0 100 0 - 5.9-14.6 HA GLU 67 - HB2 GLU 353 far 0 81 0 - 7.1-28.1 HA ALA 117 - HB2 GLU 353 far 0 99 0 - 8.2-18.1 HA GLU 53 - QB ARG 370 far 0 87 0 - 9.3-27.5 HA THR 56 - QB ARG 370 far 0 66 0 - 9.9-26.6 Violated in 0 structures by 0.00 A. Peak 1473 from c13no.peaks (1.79, 4.23, 55.13 ppm; 3.66 A): 1 out of 10 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 - 5.0-20.9 HB3 GLU 53 - HA GLU 353 far 0 100 0 - 5.0-13.7 HB ILE 100 - HA GLU 53 far 0 73 0 - 5.0-10.4 HB3 GLU 53 - HA ALA 417 far 0 99 0 - 7.9-17.4 HG LEU 84 - HA GLU 353 far 0 63 0 - 9.2-29.6 HB ILE 100 - HA GLU 353 far 0 73 0 - 9.3-16.0 HB ILE 100 - HA ALA 117 far 0 70 0 - 9.5-11.3 HB3 ARG 124 - HA GLU 353 far 0 99 0 - 9.5-24.0 QB ARG 48 - HA GLU 353 far 0 99 0 - 9.9-22.3 Violated in 0 structures by 0.00 A. Peak 1475 from c13no.peaks (3.93, 4.93, 52.55 ppm; 2.59 A): 1 out of 1 assignment used, quality = 0.98: QD PRO 38 + HA ASP 37 OK 98 100 100 98 1.9-2.2 1521=95, 2.0/1522=26...(7) Violated in 0 structures by 0.00 A. Peak 1476 from c13no.peaks (3.92, 2.64, 41.87 ppm; 4.00 A): 1 out of 1 assignment used, quality = 0.98: QD PRO 38 + HB3 ASP 37 OK 98 98 100 100 2.0-3.5 1530=83, 1521/3.0=81...(7) Violated in 0 structures by 0.00 A. Peak 1477 from c13no.peaks (4.93, 2.64, 41.87 ppm; 3.35 A): 1 out of 1 assignment used, quality = 1.00: HA ASP 37 + HB3 ASP 37 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1478 from c13no.peaks (2.63, 2.79, 41.87 ppm; 2.40 A): 1 out of 2 assignments used, quality = 0.98: HB3 ASP 37 + HB2 ASP 37 OK 98 98 100 100 1.8-1.8 1.8=100 HD3 ARG 44 - HB2 ASP 37 far 0 78 0 - 9.8-12.3 Violated in 0 structures by 0.00 A. Peak 1479 from c13no.peaks (2.79, 2.64, 41.87 ppm; 2.40 A): 1 out of 2 assignments used, quality = 0.99: HB2 ASP 37 + HB3 ASP 37 OK 99 99 100 100 1.8-1.8 1.8=100 HB3 TRP 72 - HB3 ASP 37 far 0 76 0 - 9.0-11.7 Violated in 0 structures by 0.00 A. Peak 1482 from c13no.peaks (4.93, 2.79, 41.87 ppm; 3.49 A): 1 out of 1 assignment used, quality = 1.00: HA ASP 37 + HB2 ASP 37 OK 100 100 100 100 2.4-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1483 from c13no.peaks (2.07, 2.64, 41.87 ppm; 5.10 A increased from 4.80 A): 1 out of 3 assignments used, quality = 0.65: QG PRO 38 + HB3 ASP 37 OK 65 65 100 100 3.8-5.1 2.0/1476=96, 1498/1.8=93...(8) HB3 PRO 38 - HB3 ASP 37 far 0 99 0 - 5.8-6.8 HB2 GLU 41 - HB3 ASP 37 far 0 81 0 - 7.4-11.7 Violated in 1 structures by 0.00 A. Peak 1484 from c13no.peaks (2.30, 2.64, 41.87 ppm; 4.47 A): 0 out of 2 assignments used, quality = 0.00: HG2 GLU 41 - HB3 ASP 37 far 2 95 3 - 4.8-10.9 HG3 GLU 76 - HB3 ASP 37 far 0 85 0 - 7.2-12.5 Violated in 20 structures by 3.22 A. Peak 1485 from c13no.peaks (4.23, 2.72, 41.55 ppm; 4.47 A increased from 3.58 A): 1 out of 8 assignments used, quality = 0.97: HA ALA 117 + HB3 ASP 120 OK 97 97 100 100 2.9-4.5 1492/1.8=91, 3899=58...(6) HA GLU 60 - HB3 ASP 420 far 10 99 10 - 3.8-18.2 HA THR 56 - HB3 ASP 420 far 8 78 10 - 3.9-21.9 HA2 GLY 57 - HB3 ASP 120 far 6 76 8 - 4.8-8.5 HA2 GLY 57 - HB3 ASP 420 far 0 76 0 - 6.7-18.2 HA GLU 53 - HB3 ASP 420 far 0 100 0 - 6.9-16.7 HA THR 56 - HB3 ASP 120 far 0 78 0 - 7.2-12.9 HA GLU 60 - HB3 ASP 120 far 0 99 0 - 8.8-13.5 Violated in 5 structures by 0.04 A. Peak 1486 from c13no.peaks (2.25, 2.72, 41.55 ppm; 3.92 A): 1 out of 7 assignments used, quality = 0.28: HG2 PRO 58 + HB3 ASP 120 OK 28 96 53 55 3.5-5.5 1489/1.8=34, 805/1494=22 QG GLU 54 - HB3 ASP 420 far 11 92 13 - 3.6-14.0 HB VAL 119 - HB3 ASP 120 far 0 81 0 - 4.7-6.9 QG GLU 54 - HB3 ASP 120 far 0 92 0 - 6.8-11.9 HB VAL 119 - HB3 ASP 420 far 0 81 0 - 8.3-18.7 HG2 PRO 58 - HB3 ASP 420 far 0 96 0 - 9.2-16.1 HG3 GLU 113 - HB3 ASP 120 far 0 71 0 - 9.9-13.3 Violated in 18 structures by 0.93 A. Peak 1487 from c13no.peaks (1.52, 2.72, 41.55 ppm; 5.40 A increased from 4.32 A): 1 out of 4 assignments used, quality = 1.00: QB ALA 117 + HB3 ASP 120 OK 100 100 100 100 4.2-5.7 2.1/1485=93, 1490/1.8=85...(7) HB2 LEU 96 - HB3 ASP 420 far 9 68 13 - 4.3-20.5 QB ALA 117 - HB3 ASP 420 far 0 100 0 - 7.9-16.6 HB2 LEU 96 - HB3 ASP 120 far 0 68 0 - 8.5-13.1 Violated in 5 structures by 0.05 A. Peak 1488 from c13no.peaks (0.97, 2.72, 41.55 ppm; 5.25 A increased from 4.67 A): 1 out of 4 assignments used, quality = 0.96: QG2 VAL 119 + HB3 ASP 120 OK 96 96 100 100 3.0-5.2 1491/1.8=90, 806/1494=84...(6) QG2 VAL 119 - HB3 ASP 420 far 2 96 3 - 5.8-14.3 HG LEU 65 - HB3 ASP 420 far 0 99 0 - 7.8-19.7 QD2 LEU 68 - HB3 ASP 420 far 0 100 0 - 9.1-20.8 Violated in 1 structures by 0.02 A. Peak 1489 from c13no.peaks (2.25, 2.80, 41.55 ppm; 4.93 A increased from 3.94 A): 2 out of 11 assignments used, quality = 0.94: HG2 PRO 58 + HB2 ASP 120 OK 90 99 93 98 1.9-6.1 1486/1.8=96, 805/1496=32 HB VAL 119 + HB2 ASP 120 OK 40 90 45 99 3.7-6.1 2.1/1491=78, 4.4/1496=71...(4) QG GLU 54 - HB2 ASP 420 far 15 97 15 - 2.5-13.3 HG2 PRO 97 - HB2 ASP 420 poor 13 57 23 - 4.2-19.4 HB2 GLN 64 - HB2 ASP 420 far 0 60 0 - 5.6-20.1 QG GLU 54 - HB2 ASP 120 far 0 97 0 - 6.4-12.3 HG2 PRO 97 - HB2 ASP 120 far 0 57 0 - 8.4-12.5 HB VAL 119 - HB2 ASP 420 far 0 90 0 - 8.5-17.3 HG2 PRO 58 - HB2 ASP 420 far 0 99 0 - 9.0-14.9 HG3 GLU 113 - HB2 ASP 120 far 0 57 0 - 9.4-12.2 HG3 GLU 67 - HB2 ASP 420 far 0 100 0 - 9.5-26.0 Violated in 2 structures by 0.04 A. Peak 1490 from c13no.peaks (1.52, 2.80, 41.55 ppm; 5.23 A increased from 4.40 A): 1 out of 4 assignments used, quality = 1.00: QB ALA 117 + HB2 ASP 120 OK 100 100 100 100 4.0-5.1 2.1/3900=98, 1487/1.8=77...(6) HB2 LEU 96 - HB2 ASP 420 far 10 68 15 - 4.8-19.2 QB ALA 117 - HB2 ASP 420 far 0 100 0 - 7.3-16.0 HB2 LEU 96 - HB2 ASP 120 far 0 68 0 - 7.4-11.6 Violated in 1 structures by 0.00 A. Peak 1491 from c13no.peaks (0.97, 2.80, 41.55 ppm; 4.81 A): 1 out of 4 assignments used, quality = 0.95: QG2 VAL 119 + HB2 ASP 120 OK 95 96 100 100 2.4-4.7 1761/3.0=76...(6) QG2 VAL 119 - HB2 ASP 420 far 0 96 0 - 5.9-13.1 HG LEU 65 - HB2 ASP 420 far 0 99 0 - 7.9-18.2 QD2 LEU 68 - HB2 ASP 420 far 0 100 0 - 8.8-21.2 Violated in 0 structures by 0.00 A. Peak 1492 from c13no.peaks (4.23, 2.80, 41.55 ppm; 3.88 A increased from 3.66 A): 1 out of 10 assignments used, quality = 0.97: HA ALA 117 + HB2 ASP 120 OK 97 97 100 100 2.5-3.7 3900=97, 3899/1.8=60...(7) HA2 GLY 57 - HB2 ASP 120 poor 19 76 25 - 3.3-9.8 HA GLU 60 - HB2 ASP 420 far 5 99 5 - 3.5-18.5 HA THR 56 - HB2 ASP 420 far 2 78 3 - 4.2-20.3 HA GLU 53 - HB2 ASP 420 far 0 100 0 - 5.3-16.0 HA THR 56 - HB2 ASP 120 far 0 78 0 - 6.1-14.2 HA GLU 60 - HB2 ASP 120 far 0 99 0 - 7.7-14.3 HA2 GLY 57 - HB2 ASP 420 far 0 76 0 - 7.8-17.2 HA ALA 117 - HB2 ASP 420 far 0 97 0 - 9.4-17.6 HA GLU 53 - HB2 ASP 120 far 0 100 0 - 9.6-14.7 Violated in 2 structures by 0.01 A. Peak 1493 from c13no.peaks (7.97, 2.72, 41.55 ppm; 4.29 A increased from 3.82 A): 1 out of 5 assignments used, quality = 1.00: H GLY 121 + HB3 ASP 120 OK 100 100 100 100 2.5-4.3 4.3=98, 1495/1.8=82...(5) H VAL 104 - HB3 ASP 420 far 0 100 0 - 8.4-24.3 H ALA 115 - HB3 ASP 120 far 0 78 0 - 9.2-10.4 H GLY 128 - HB3 ASP 120 far 0 60 0 - 9.3-21.7 H VAL 104 - HB3 ASP 120 far 0 100 0 - 9.4-11.6 Violated in 1 structures by 0.00 A. Peak 1494 from c13no.peaks (8.40, 2.72, 41.55 ppm; 3.22 A): 1 out of 2 assignments used, quality = 0.94: H ASP 120 + HB3 ASP 120 OK 94 99 100 95 2.5-3.3 804/1.8=73, 4.1=50...(7) H ALA 55 - HB3 ASP 420 far 0 100 0 - 4.3-19.1 Violated in 4 structures by 0.02 A. Peak 1495 from c13no.peaks (7.97, 2.80, 41.55 ppm; 4.07 A increased from 3.83 A): 1 out of 4 assignments used, quality = 0.99: H GLY 121 + HB2 ASP 120 OK 99 100 100 99 2.7-4.0 4.3=84, 1493/1.8=70...(4) H ALA 115 - HB2 ASP 120 far 0 78 0 - 8.4-9.8 H VAL 104 - HB2 ASP 120 far 0 100 0 - 8.8-11.0 H VAL 104 - HB2 ASP 420 far 0 100 0 - 9.7-23.0 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 3 assignments used, quality = 0.93: H ASP 120 + HB2 ASP 120 OK 93 96 100 97 2.1-2.5 1494/1.8=73, 804=65...(7) H ALA 55 - HB2 ASP 420 far 2 100 3 - 3.5-18.6 H ALA 55 - HB2 ASP 120 far 0 100 0 - 8.9-14.6 Violated in 0 structures by 0.00 A. Peak 1497 from c13no.peaks (3.93, 2.79, 41.87 ppm; 3.87 A): 1 out of 1 assignment used, quality = 1.00: QD PRO 38 + HB2 ASP 37 OK 100 100 100 100 2.0-3.0 1529=81, 1475/3.0=80...(7) Violated in 0 structures by 0.00 A. Peak 1498 from c13no.peaks (2.07, 2.79, 41.87 ppm; 4.43 A): 1 out of 3 assignments used, quality = 0.65: QG PRO 38 + HB2 ASP 37 OK 65 65 100 100 3.5-4.4 2.0/1497=87, 1483/1.8=61...(8) HB3 PRO 38 - HB2 ASP 37 far 0 99 0 - 5.2-5.9 HB2 GLU 41 - HB2 ASP 37 far 0 81 0 - 5.9-10.2 Violated in 6 structures by 0.02 A. Peak 1499 from c13no.peaks (4.74, 4.21, 46.72 ppm; 4.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 1500 from c13no.peaks (4.74, 4.06, 46.72 ppm; 4.64 A): 0 out of 0 assignments used, quality = 0.00: Peak 1501 from c13no.peaks (3.70, 4.06, 46.72 ppm; 3.73 A increased from 3.51 A): 1 out of 1 assignment used, quality = 1.00: HD3 PRO 40 + HA2 GLY 39 OK 100 100 100 100 1.9-3.7 3.7=100 Violated in 0 structures by 0.00 A. Peak 1502 from c13no.peaks (2.28, 4.06, 46.72 ppm; 5.50 A increased from 4.77 A): 2 out of 3 assignments used, quality = 1.00: HG2 PRO 40 + HA2 GLY 39 OK 96 96 100 100 4.4-5.4 2.3/1556=100...(13) HB2 PRO 38 + HA2 GLY 39 OK 96 96 100 100 5.7-5.9 1.8/1503=96...(8) HG3 GLU 76 - HA2 GLY 39 far 0 100 0 - 9.3-16.5 Violated in 0 structures by 0.00 A. Peak 1503 from c13no.peaks (2.08, 4.06, 46.72 ppm; 4.63 A): 1 out of 2 assignments used, quality = 0.94: HB3 PRO 38 + HA2 GLY 39 OK 94 100 100 94 4.3-4.8 ~640=41, ~1534=35...(8) HB2 GLU 41 - HA2 GLY 39 poor 14 68 20 - 4.9-5.6 Violated in 3 structures by 0.01 A. Peak 1504 from c13no.peaks (1.44, 4.06, 46.72 ppm; 4.38 A): 1 out of 1 assignment used, quality = 0.88: QB ALA 42 + HA2 GLY 39 OK 88 100 100 88 3.6-4.3 1510/1.8=58, 646/3.0=57...(5) Violated in 6 structures by 0.03 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 2.2-2.4 3.7=85, 1.8/1506=71...(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 1.9-2.3 1554=98, 1.8/1557=74...(11) 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 3 assignments used, quality = 0.98: QB PRO 40 + HA3 GLY 39 OK 98 98 100 100 4.5-4.6 2.9/1505=91, 2.9/1506=91...(11) HB3 TRP 72 - HA3 GLY 39 far 0 87 0 - 7.7-8.7 HA ARG 44 - HA3 GLY 39 far 0 96 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 1508 from c13no.peaks (2.27, 4.21, 46.72 ppm; 4.84 A): 1 out of 2 assignments used, quality = 1.00: HG2 PRO 40 + HA3 GLY 39 OK 100 100 100 100 4.3-4.4 2.3/1505=95, 2.3/1506=95...(11) HB2 PRO 38 - HA3 GLY 39 far 0 100 0 - 5.8-6.4 Violated in 1 structures by 0.02 A. Peak 1509 from c13no.peaks (2.08, 4.21, 46.72 ppm; 4.46 A): 2 out of 3 assignments used, quality = 0.69: HG3 PRO 40 + HA3 GLY 39 OK 59 60 98 100 4.1-4.5 2.3/1505=89, 2.3/1506=89...(11) HB3 PRO 38 + HA3 GLY 39 OK 24 100 25 97 4.2-5.4 1503/1.8=74, ~640=38...(8) HB2 GLU 41 - HA3 GLY 39 far 0 57 0 - 6.1-6.6 Violated in 0 structures by 0.00 A. Peak 1510 from c13no.peaks (1.44, 4.21, 46.72 ppm; 5.17 A increased from 4.60 A): 1 out of 1 assignment used, quality = 0.99: QB ALA 42 + HA3 GLY 39 OK 99 100 100 99 4.3-5.0 1504/1.8=95, 646/3.0=75, ~580=12 Violated in 0 structures by 0.00 A. Peak 1511 from c13no.peaks (2.75, 4.06, 46.72 ppm; 5.47 A increased from 5.15 A): 1 out of 3 assignments used, quality = 0.98: QB PRO 40 + HA2 GLY 39 OK 98 98 100 100 4.6-5.2 2.9/1556=99, 2.9/1501=95...(14) HB3 TRP 72 - HA2 GLY 39 far 0 87 0 - 7.8-8.9 HA ARG 44 - HA2 GLY 39 far 0 96 0 - 9.5-10.2 Violated in 0 structures by 0.00 A. Peak 1512 from c13no.peaks (8.60, 4.21, 46.72 ppm; 3.96 A): 1 out of 1 assignment used, quality = 0.78: H GLY 39 + HA3 GLY 39 OK 78 78 100 100 2.3-2.5 3.0=100 Violated in 0 structures by 0.00 A. Peak 1513 from c13no.peaks (8.60, 4.06, 46.72 ppm; 3.97 A): 1 out of 1 assignment used, quality = 0.78: H GLY 39 + HA2 GLY 39 OK 78 78 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1514 from c13no.peaks (8.57, 4.06, 46.72 ppm; 4.26 A): 1 out of 1 assignment used, quality = 0.99: H GLY 39 + HA2 GLY 39 OK 99 99 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1517 from c13no.peaks (1.45, 2.27, 32.81 ppm; 4.45 A): 1 out of 1 assignment used, quality = 0.93: QB ALA 42 + HB2 PRO 38 OK 93 99 100 93 2.7-4.5 1526/2.2=84, 646/3.9=49 Violated in 1 structures by 0.00 A. Peak 1518 from c13no.peaks (0.96, 2.27, 32.81 ppm; 4.57 A): 0 out of 1 assignment used, quality = 0.00: QD2 LEU 68 - HB2 PRO 38 far 0 97 0 - 9.8-11.7 Violated in 20 structures by 6.53 A. Peak 1519 from c13no.peaks (3.94, 2.08, 32.81 ppm; 3.61 A increased from 3.21 A): 2 out of 13 assignments used, quality = 0.98: QD PRO 38 + HB3 PRO 38 OK 97 97 100 100 3.5-3.5 2.9=100 HA LEU 89 + HB2 PRO 112 OK 28 87 35 94 1.2-5.3 8214/2266=41, ~1129=26...(14) HA GLN 59 - HB2 PRO 112 far 0 70 0 - 4.3-7.1 HA LEU 89 - HB2 PRO 412 far 0 87 0 - 5.0-13.4 HA ALA 116 - HB2 PRO 112 far 0 78 0 - 5.2-7.5 HA GLN 59 - HB2 PRO 412 far 0 70 0 - 5.8-11.7 HA ALA 115 - HB2 PRO 112 far 0 87 0 - 7.1-8.2 HA LEU 65 - HB2 PRO 112 far 0 66 0 - 7.1-10.6 HA LEU 65 - HB2 PRO 412 far 0 66 0 - 7.9-14.2 HA GLN 82 - HB3 PRO 338 far 0 92 0 - 8.0-39.1 HA ALA 116 - HB2 PRO 412 far 0 78 0 - 9.3-12.4 HA GLN 82 - HB2 PRO 112 far 0 75 0 - 9.8-14.2 HA ALA 115 - HB2 PRO 412 far 0 87 0 - 9.9-15.4 Violated in 0 structures by 0.00 A. Peak 1520 from c13no.peaks (4.52, 3.93, 51.25 ppm; 3.99 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 38 + QD PRO 38 OK 100 100 100 100 3.4-3.4 3.4=100 Violated in 0 structures by 0.00 A. Peak 1521 from c13no.peaks (4.93, 3.93, 51.25 ppm; 2.63 A): 1 out of 1 assignment used, quality = 1.00: HA ASP 37 + QD PRO 38 OK 100 100 100 100 1.9-2.2 1475=100, 1522/2.0=28...(7) Violated in 0 structures by 0.00 A. Peak 1522 from c13no.peaks (4.93, 2.04, 26.98 ppm; 4.02 A increased from 3.78 A): 1 out of 1 assignment used, quality = 0.99: HA ASP 37 + QG PRO 38 OK 99 100 100 100 3.8-4.1 1475/2.0=98, ~1497=37...(7) Violated in 4 structures by 0.01 A. Peak 1523 from c13no.peaks (4.52, 2.04, 26.98 ppm; 3.58 A): 1 out of 6 assignments used, quality = 1.00: HA PRO 38 + QG PRO 38 OK 100 100 100 100 3.5-3.5 3.5=100 HA CYS 49 - HG LEU 68 far 0 98 0 - 6.2-10.3 HA CYS 49 - HG LEU 368 far 0 98 0 - 7.5-29.8 HA ALA 95 - HG LEU 68 far 0 66 0 - 7.7-15.3 HA LEU 87 - HG LEU 68 far 0 61 0 - 8.6-11.3 HA ALA 95 - HG LEU 368 far 0 66 0 - 9.7-22.4 Violated in 0 structures by 0.00 A. Peak 1524 from c13no.peaks (3.93, 2.04, 26.98 ppm; 2.71 A): 1 out of 5 assignments used, quality = 1.00: QD PRO 38 + QG PRO 38 OK 100 100 100 100 2.0-2.0 2.0=100 HA LEU 65 - HG LEU 68 far 9 90 10 - 2.7-5.5 HA GLN 82 - HG LEU 368 far 0 81 0 - 4.9-29.4 HA GLN 82 - QG PRO 338 far 0 83 0 - 7.0-33.2 HA LEU 89 - HG LEU 368 far 0 99 0 - 8.6-22.7 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 19 97 20 - 1.8-5.8 HG3 GLU 85 - HG LEU 368 far 2 99 3 - 3.0-27.3 HB2 GLN 64 - HG LEU 68 far 0 79 0 - 3.9-6.9 HG2 PRO 40 - QG PRO 38 far 0 100 0 - 7.5-8.2 HB2 LEU 89 - HG LEU 368 far 0 99 0 - 8.0-25.2 HG3 GLU 85 - QG PRO 338 far 0 100 0 - 8.5-32.3 HG3 GLU 76 - QG PRO 38 far 0 78 0 - 9.4-13.9 QG GLU 54 - HG LEU 368 far 0 99 0 - 9.8-23.5 Violated in 0 structures by 0.00 A. Peak 1526 from c13no.peaks (1.44, 2.04, 26.98 ppm; 3.87 A): 1 out of 4 assignments used, quality = 0.70: QB ALA 42 + QG PRO 38 OK 70 100 98 71 2.8-3.9 1517/2.2=55, 646/4.8=30 QB ALA 55 - HG LEU 368 far 2 95 3 - 4.2-21.3 QB ALA 42 - HG LEU 68 far 0 99 0 - 7.6-9.6 Violated in 10 structures by 0.07 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 2.2-2.7 3.0=100 QB ALA 63 - HG LEU 368 far 0 71 0 - 5.9-16.5 QB ALA 63 - HG LEU 68 far 0 71 0 - 6.2-10.3 HB3 LYS 80 - HG LEU 368 far 0 64 0 - 6.6-24.8 HB2 ARG 44 - HG LEU 68 far 0 74 0 - 6.9-10.9 QB ALA 117 - HG LEU 368 far 0 99 0 - 7.0-20.0 HB2 ARG 44 - QG PRO 38 far 0 76 0 - 8.3-10.4 HB3 ARG 78 - QG PRO 338 far 0 100 0 - 8.4-32.9 HG3 ARG 70 - HG LEU 68 far 0 99 0 - 8.5-10.6 HB3 LEU 68 - QG PRO 38 far 0 97 0 - 9.1-11.5 HG3 ARG 70 - HG LEU 368 far 0 99 0 - 9.3-29.5 HG3 ARG 70 - QG PRO 38 far 0 100 0 - 9.4-12.1 Violated in 0 structures by 0.00 A. Peak 1528 from c13no.peaks (1.61, 2.04, 26.98 ppm; 3.84 A): 1 out of 16 assignments used, quality = 0.30: QB ALA 43 + HG LEU 68 OK 30 99 38 81 3.9-5.5 1633/2.1=68, ~1582=30...(4) QB ALA 43 - QG PRO 38 far 2 100 3 - 4.4-5.5 QG ARG 48 - HG LEU 368 far 0 98 0 - 4.7-26.7 QG ARG 66 - HG LEU 68 far 0 79 0 - 5.1-8.5 QG ARG 48 - HG LEU 68 far 0 98 0 - 5.6-9.0 QG ARG 74 - QG PRO 38 far 0 68 0 - 5.9-8.3 QG ARG 66 - HG LEU 368 far 0 79 0 - 5.9-19.4 HG LEU 45 - HG LEU 68 far 0 99 0 - 6.6-12.8 QB ALA 95 - HG LEU 68 far 0 99 0 - 6.9-11.1 HG2 LYS 80 - HG LEU 368 far 0 96 0 - 7.1-25.5 HG2 LYS 80 - QG PRO 338 far 0 97 0 - 8.6-28.8 QB ALA 95 - HG LEU 368 far 0 99 0 - 8.6-16.7 HG LEU 45 - HG LEU 368 far 0 99 0 - 8.7-35.5 HG LEU 45 - QG PRO 38 far 0 100 0 - 9.4-11.6 QG ARG 74 - HG LEU 68 far 0 66 0 - 9.7-10.9 Violated in 20 structures by 0.91 A. Peak 1529 from c13no.peaks (2.79, 3.93, 51.25 ppm; 4.14 A): 1 out of 2 assignments used, quality = 1.00: HB2 ASP 37 + QD PRO 38 OK 100 100 100 100 2.0-3.0 1497=100, 3.0/1475=87...(7) HB3 TRP 72 - QD PRO 38 far 0 71 0 - 8.3-9.3 Violated in 0 structures by 0.00 A. Peak 1530 from c13no.peaks (2.62, 3.93, 51.25 ppm; 4.14 A): 1 out of 1 assignment used, quality = 0.93: HB3 ASP 37 + QD PRO 38 OK 93 93 100 100 2.0-3.5 1476=91, 3.0/1475=87...(7) Violated in 0 structures by 0.00 A. Peak 1531 from c13no.peaks (2.26, 3.93, 51.25 ppm; 3.51 A): 1 out of 3 assignments used, quality = 1.00: HB2 PRO 38 + QD PRO 38 OK 100 100 100 100 2.9-2.9 2.9=100 HG2 PRO 40 - QD PRO 38 far 0 100 0 - 7.9-8.4 HG3 GLU 76 - QD PRO 38 far 0 78 0 - 8.8-12.6 Violated in 0 structures by 0.00 A. Peak 1532 from c13no.peaks (2.04, 3.93, 51.25 ppm; 2.68 A): 1 out of 2 assignments used, quality = 1.00: QG PRO 38 + QD PRO 38 OK 100 100 100 100 2.0-2.0 2.0=100 HB2 GLU 41 - QD PRO 38 far 0 99 0 - 7.3-10.1 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 1 assignment used, quality = 0.99: H GLY 39 + HA3 GLY 39 OK 99 99 100 100 2.3-2.5 3.0=100 Violated in 0 structures by 0.00 A. Peak 1534 from c13no.peaks (8.58, 3.93, 51.25 ppm; 4.73 A): 1 out of 1 assignment used, quality = 0.99: H GLY 39 + QD PRO 38 OK 99 100 100 99 2.6-2.8 640=81, 645/2.0=57...(9) Violated in 0 structures by 0.00 A. Peak 1535 from c13no.peaks (2.11, 2.74, 32.29 ppm; 3.66 A): 1 out of 5 assignments used, quality = 1.00: HG3 PRO 40 + QB PRO 40 OK 100 100 100 100 2.2-2.2 2.2=100 QB GLN 71 - QB PRO 40 far 0 60 0 - 5.2-6.4 QB PRO 75 - QB PRO 340 far 0 76 0 - 6.6-23.4 QB GLU 67 - QB PRO 340 far 0 97 0 - 9.4-23.9 QB PRO 75 - QB PRO 40 far 0 76 0 - 9.5-10.5 Violated in 0 structures by 0.00 A. Peak 1536 from c13no.peaks (2.74, 2.27, 27.95 ppm; 3.45 A): 1 out of 7 assignments used, quality = 1.00: QB PRO 40 + HG2 PRO 40 OK 100 100 100 100 2.2-2.2 2.2=100 HB3 ASP 120 - HG2 PRO 58 far 14 81 18 - 3.5-5.5 HB3 TRP 72 - HG2 PRO 40 far 0 73 0 - 6.1-6.9 HG2 GLN 64 - HG2 PRO 358 far 0 93 0 - 6.7-18.9 HA ARG 44 - HG2 PRO 40 far 0 99 0 - 7.8-9.1 HG2 GLN 64 - HG2 PRO 58 far 0 93 0 - 8.7-12.2 HB3 ASP 120 - HG2 PRO 358 far 0 81 0 - 9.2-16.1 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 4 assignments used, quality = 1.00: QB PRO 40 + HG3 PRO 40 OK 100 100 100 100 2.2-2.2 2.2=100 HB3 ASP 120 - HG3 PRO 398 far 6 49 13 - 2.8-25.7 HB3 TRP 72 - HG3 PRO 40 far 0 73 0 - 5.9-6.8 HA ARG 44 - HG3 PRO 40 far 0 99 0 - 7.1-8.5 Violated in 0 structures by 0.00 A. Peak 1539 from c13no.peaks (2.27, 2.11, 27.95 ppm; 2.40 A): 1 out of 13 assignments used, quality = 1.00: HG2 PRO 40 + HG3 PRO 40 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLU 85 - HG3 PRO 398 far 0 61 0 - 3.2-35.0 HB2 LEU 89 - HG3 PRO 398 far 0 66 0 - 3.7-30.4 HG3 GLU 114 - HG3 PRO 398 far 0 68 0 - 5.1-31.6 QG GLU 54 - HG3 PRO 398 far 0 65 0 - 5.4-17.2 QB GLN 107 - HG3 PRO 398 far 0 35 0 - 5.7-26.4 HG2 PRO 97 - HG3 PRO 98 far 0 59 0 - 6.2-6.5 QG GLU 54 - HG3 PRO 98 far 0 65 0 - 6.4-12.6 HB VAL 119 - HG3 PRO 398 far 0 68 0 - 6.8-22.0 HG2 PRO 58 - HG3 PRO 398 far 0 63 0 - 6.9-23.1 HG2 PRO 97 - HG3 PRO 398 far 0 59 0 - 7.1-20.7 HB2 PRO 38 - HG3 PRO 40 far 0 100 0 - 8.7-10.2 HG3 GLU 76 - HG3 PRO 340 far 0 95 0 - 9.0-34.7 Violated in 0 structures by 0.00 A. Peak 1542 from c13no.peaks (3.71, 2.27, 27.95 ppm; 3.48 A): 1 out of 1 assignment used, quality = 0.99: HD3 PRO 40 + HG2 PRO 40 OK 99 99 100 100 2.3-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 1543 from c13no.peaks (3.85, 2.27, 27.95 ppm; 3.17 A): 1 out of 4 assignments used, quality = 1.00: HD2 PRO 40 + HG2 PRO 40 OK 100 100 100 100 2.3-2.7 2.3=100 HD3 PRO 98 - HG2 PRO 358 far 0 90 0 - 4.8-21.2 HA GLU 54 - HG2 PRO 358 far 0 83 0 - 5.3-13.6 HA GLU 54 - HG2 PRO 58 far 0 83 0 - 5.8-8.1 Violated in 0 structures by 0.00 A. Peak 1544 from c13no.peaks (3.70, 2.11, 27.95 ppm; 3.22 A): 1 out of 2 assignments used, quality = 1.00: HD3 PRO 40 + HG3 PRO 40 OK 100 100 100 100 2.3-3.0 2.3=100 HA VAL 88 - HG3 PRO 398 far 0 55 0 - 9.1-28.6 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 9 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 2.3-2.7 2.3=100 QA GLY 128 - HG3 PRO 98 far 2 61 3 - 3.2-23.4 HA GLU 54 - HG3 PRO 398 far 0 51 0 - 5.3-21.2 QA GLY 128 - HG3 PRO 398 far 0 61 0 - 7.3-26.8 HD2 PRO 126 - HG3 PRO 398 far 0 35 0 - 7.7-30.6 HD2 PRO 126 - HG3 PRO 98 far 0 35 0 - 7.9-21.0 HA GLU 81 - HG3 PRO 398 far 0 54 0 - 9.1-35.7 HA GLU 54 - HG3 PRO 98 far 0 51 0 - 9.2-15.4 Violated in 0 structures by 0.00 A. Peak 1546 from c13no.peaks (4.70, 2.11, 27.95 ppm; 3.99 A increased from 3.76 A): 1 out of 2 assignments used, quality = 0.99: HA PRO 40 + HG3 PRO 40 OK 99 99 100 100 3.9-3.9 3.8=100 HA HIS 51 - HG3 PRO 98 far 0 44 0 - 7.4-15.4 Violated in 0 structures by 0.00 A. Peak 1547 from c13no.peaks (4.70, 2.27, 27.95 ppm; 4.08 A increased from 3.84 A): 1 out of 3 assignments used, quality = 1.00: HA PRO 40 + HG2 PRO 40 OK 100 100 100 100 3.9-4.0 3.8=100 HA HIS 51 - HG2 PRO 358 far 0 61 0 - 6.4-15.7 HA HIS 51 - HG2 PRO 58 far 0 61 0 - 9.4-13.4 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 2 assignments used, quality = 1.00: HD3 PRO 40 + HD2 PRO 40 OK 100 100 100 100 1.8-1.8 1.8=100 HA VAL 88 - HD3 PRO 398 far 0 85 0 - 8.0-26.4 Violated in 0 structures by 0.00 A. Peak 1550 from c13no.peaks (2.77, 3.70, 50.93 ppm; 4.88 A increased from 4.60 A): 1 out of 3 assignments used, quality = 0.37: HB2 ASP 37 + HD3 PRO 40 OK 37 76 100 49 4.6-5.1 642/641=49 HB3 TRP 72 - HD3 PRO 40 far 0 99 0 - 6.6-7.7 HD3 ARG 78 - HD3 PRO 40 far 0 100 0 - 9.0-13.8 Violated in 4 structures by 0.02 A. Peak 1551 from c13no.peaks (2.27, 3.70, 50.93 ppm; 3.44 A): 1 out of 2 assignments used, quality = 1.00: HG2 PRO 40 + HD3 PRO 40 OK 100 100 100 100 2.3-2.7 2.3=100 HB2 PRO 38 - HD3 PRO 40 far 0 100 0 - 7.2-8.5 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 6 assignments used, quality = 0.00: HB2 ASP 37 - HD2 PRO 40 far 0 76 0 - 5.6-6.1 HB3 TRP 72 - HD2 PRO 40 far 0 99 0 - 6.6-7.8 QB TYR 52 - HD3 PRO 98 far 0 87 0 - 7.4-9.4 QB TYR 52 - HD3 PRO 398 far 0 87 0 - 7.9-15.8 QB TYR 52 - HD2 PRO 426 far 0 64 0 - 9.6-20.8 HD3 ARG 78 - HD2 PRO 40 far 0 100 0 - 9.8-15.0 Violated in 20 structures by 1.28 A. Peak 1553 from c13no.peaks (2.28, 3.85, 50.93 ppm; 3.24 A): 2 out of 22 assignments used, quality = 0.96: HG2 PRO 40 + HD2 PRO 40 OK 95 95 100 100 2.3-2.7 2.3=100 QG GLU 125 + HD2 PRO 126 OK 29 48 83 72 1.9-4.8 4.4=39, 3.3/4083=27...(5) HG2 PRO 97 - HD3 PRO 98 poor 9 97 23 40 3.7-5.3 2.3/3398=17, 2.3/3399=16...(4) HB2 LEU 89 - HD3 PRO 398 far 2 88 3 - 3.2-28.5 QG GLU 54 - HD3 PRO 98 far 0 85 0 - 4.5-10.3 QG GLU 54 - HD3 PRO 398 far 0 85 0 - 4.5-15.2 HG2 PRO 58 - HD3 PRO 398 far 0 80 0 - 4.8-21.2 HG3 GLU 85 - HD3 PRO 398 far 0 75 0 - 5.0-32.9 QG GLU 125 - HD3 PRO 98 far 0 68 0 - 5.4-17.6 HG3 GLU 114 - HD3 PRO 398 far 0 93 0 - 5.9-29.6 HB VAL 119 - HD3 PRO 398 far 0 93 0 - 6.1-20.3 QG GLU 54 - HD2 PRO 126 far 0 63 0 - 6.6-17.5 QB GLN 107 - HD3 PRO 398 far 0 80 0 - 6.7-25.0 HG2 PRO 97 - HD3 PRO 398 far 0 97 0 - 7.0-18.5 HG3 GLU 114 - HD2 PRO 426 far 0 71 0 - 7.0-34.7 HG2 PRO 97 - HD2 PRO 126 far 0 75 0 - 8.2-16.8 HB2 PRO 38 - HD2 PRO 40 far 0 95 0 - 8.2-8.4 HB VAL 119 - HD3 PRO 98 far 0 93 0 - 8.4-12.5 QG GLU 125 - HD3 PRO 398 far 0 68 0 - 8.4-22.8 HG3 GLU 76 - HD2 PRO 40 far 0 100 0 - 8.8-15.4 QB GLN 107 - HD2 PRO 126 far 0 58 0 - 9.0-17.5 HG3 GLU 76 - HD2 PRO 340 far 0 100 0 - 10.0-37.2 Violated in 0 structures by 0.00 A. Peak 1554 from c13no.peaks (4.21, 3.70, 50.93 ppm; 3.58 A): 1 out of 2 assignments used, quality = 1.00: HA3 GLY 39 + HD3 PRO 40 OK 100 100 100 100 1.9-2.3 1506=99, 1557/1.8=74...(11) HA GLU 76 - HD3 PRO 340 far 0 81 0 - 9.1-33.2 Violated in 0 structures by 0.00 A. Peak 1555 from c13no.peaks (4.07, 3.70, 50.93 ppm; 3.77 A increased from 3.55 A): 1 out of 3 assignments used, quality = 1.00: HA2 GLY 39 + HD3 PRO 40 OK 100 100 100 100 1.9-3.7 3.7=100 HA ALA 42 - HD3 PRO 40 far 0 99 0 - 7.2-8.4 HA ALA 43 - HD3 PRO 40 far 0 85 0 - 8.9-9.6 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 2.6-2.8 3.7=65, 1.8/1557=63...(13) HA GLU 114 - HD3 PRO 398 far 9 75 13 - 3.2-28.5 HD2 PRO 58 - HD3 PRO 398 far 2 66 3 - 3.3-19.7 HA GLU 85 - HD3 PRO 398 far 0 95 0 - 5.2-29.9 HA LEU 96 - HD3 PRO 98 far 0 97 0 - 6.6-6.8 HA GLU 90 - HD3 PRO 398 far 0 55 0 - 6.9-28.7 HA ALA 42 - HD2 PRO 40 far 0 99 0 - 7.2-7.6 HA LEU 96 - HD3 PRO 398 far 0 97 0 - 8.4-17.5 HA ALA 43 - HD2 PRO 40 far 0 85 0 - 8.9-9.5 HA GLU 114 - HD2 PRO 426 far 0 54 0 - 9.0-33.4 HD2 PRO 58 - HD3 PRO 98 far 0 66 0 - 9.7-13.7 Violated in 4 structures by 0.01 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 2.2-2.4 3.7=82, 1.8/1556=79...(12) HA ALA 117 - HD3 PRO 398 poor 18 71 25 - 3.1-25.0 HA2 GLY 57 - HD3 PRO 398 far 2 93 3 - 3.0-20.5 HA GLU 53 - HD3 PRO 98 far 0 87 0 - 4.2-11.7 HA LEU 118 - HD3 PRO 398 far 0 63 0 - 5.0-26.5 HA LEU 86 - HD3 PRO 398 far 0 58 0 - 6.1-32.9 HA GLU 76 - HD2 PRO 340 far 0 71 0 - 7.7-33.7 HA LEU 118 - HD2 PRO 126 far 0 44 0 - 8.0-17.1 HA GLU 53 - HD3 PRO 398 far 0 87 0 - 8.2-18.0 HA GLU 53 - HD2 PRO 426 far 0 64 0 - 8.5-26.7 HA GLU 60 - HD3 PRO 398 far 0 96 0 - 9.7-23.8 HA GLU 53 - HD2 PRO 126 far 0 64 0 - 9.7-22.6 HA2 GLY 57 - HD3 PRO 98 far 0 93 0 - 10.0-16.5 Violated in 0 structures by 0.00 A. Peak 1558 from c13no.peaks (7.98, 3.70, 50.93 ppm; 4.71 A): 1 out of 2 assignments used, quality = 0.90: H GLU 41 + HD3 PRO 40 OK 90 92 100 98 2.6-3.9 1560/1.8=79, 1562/2.3=74 H LEU 73 - HD3 PRO 40 far 0 93 0 - 6.9-7.8 Violated in 0 structures by 0.00 A. Peak 1559 from c13no.peaks (8.59, 3.70, 50.93 ppm; 4.69 A): 1 out of 1 assignment used, quality = 0.99: H GLY 39 + HD3 PRO 40 OK 99 99 100 100 4.0-4.3 641=98, 3.0/1554=84...(13) Violated in 0 structures by 0.00 A. Peak 1560 from c13no.peaks (7.98, 3.85, 50.93 ppm; 4.72 A): 1 out of 10 assignments used, quality = 0.90: H GLU 41 + HD2 PRO 40 OK 90 92 100 98 2.6-2.7 1558/1.8=79, 1562/2.3=74 H GLY 121 - HD3 PRO 398 far 11 91 13 - 3.0-24.2 H ARG 124 - HD2 PRO 126 far 4 48 8 - 4.1-7.9 H LEU 73 - HD2 PRO 40 far 0 93 0 - 6.9-8.8 H ARG 124 - HD3 PRO 398 far 0 68 0 - 7.3-23.1 H GLY 121 - HD2 PRO 126 far 0 68 0 - 7.6-14.0 H ARG 124 - HD3 PRO 98 far 0 68 0 - 8.2-15.0 H VAL 104 - HD2 PRO 126 far 0 68 0 - 8.6-15.6 H VAL 104 - HD3 PRO 98 far 0 91 0 - 9.2-10.5 H VAL 104 - HD3 PRO 398 far 0 91 0 - 9.5-23.7 Violated in 0 structures by 0.00 A. Peak 1561 from c13no.peaks (8.59, 3.85, 50.93 ppm; 4.68 A): 1 out of 4 assignments used, quality = 0.99: H GLY 39 + HD2 PRO 40 OK 99 99 100 100 4.5-4.7 4.8=91, 3.0/1556=89...(12) H GLU 60 - HD3 PRO 398 far 0 95 0 - 7.1-22.4 H GLN 105 - HD3 PRO 98 far 0 94 0 - 10.0-11.3 H GLN 105 - HD2 PRO 126 far 0 72 0 - 10.0-17.9 Violated in 12 structures by 0.17 A. Peak 1562 from c13no.peaks (7.97, 2.11, 27.95 ppm; 4.62 A): 1 out of 6 assignments used, quality = 0.96: H GLU 41 + HG3 PRO 40 OK 96 98 100 98 2.2-2.8 1566/1.8=81, 1558/2.3=70 H GLY 121 - HG3 PRO 398 far 8 66 13 - 1.9-25.9 H ALA 115 - HG3 PRO 398 far 0 41 0 - 5.3-28.7 H LEU 73 - HG3 PRO 40 far 0 83 0 - 7.0-7.7 H VAL 104 - HG3 PRO 398 far 0 66 0 - 8.6-25.6 H VAL 104 - HG3 PRO 98 far 0 66 0 - 9.7-11.4 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 LEU 89 - HG3 PRO 398 far 0 67 0 - 5.5-30.0 H ALA 116 - HG3 PRO 398 far 0 66 0 - 6.1-26.6 H GLY 127 - HG3 PRO 98 far 0 47 0 - 6.3-23.1 H GLN 101 - HG3 PRO 98 far 0 58 0 - 6.4-7.4 H GLN 59 - HG3 PRO 398 far 0 47 0 - 7.8-24.7 Violated in 20 structures by 2.03 A. Peak 1565 from c13no.peaks (6.86, 2.27, 27.95 ppm; 4.81 A): 0 out of 2 assignments used, quality = 0.00: HE22 GLN 64 - HG2 PRO 358 far 2 92 3 - 4.6-19.4 HE22 GLN 64 - HG2 PRO 58 far 0 92 0 - 9.9-12.4 Violated in 20 structures by 6.16 A. Peak 1566 from c13no.peaks (7.97, 2.27, 27.95 ppm; 4.47 A): 1 out of 5 assignments used, quality = 0.96: H GLU 41 + HG2 PRO 40 OK 96 100 100 96 2.8-4.2 1562/1.8=73, 1558/2.3=60 H GLY 121 - HG2 PRO 58 far 12 99 13 - 4.5-7.8 H LEU 73 - HG2 PRO 40 far 0 68 0 - 6.4-7.2 H ALA 115 - HG2 PRO 58 far 0 83 0 - 7.0-9.2 H VAL 104 - HG2 PRO 58 far 0 99 0 - 7.6-10.5 Violated in 0 structures by 0.00 A. Peak 1567 from c13no.peaks (7.18, 2.74, 32.29 ppm; 4.62 A): 1 out of 3 assignments used, quality = 0.99: HD1 TRP 72 + QB PRO 40 OK 99 99 100 100 1.9-2.1 221/2.2=87, 51/2.2=80...(7) HZ PHE 47 - QB PRO 40 far 0 100 0 - 9.4-10.4 H LEU 86 - QB PRO 40 far 0 99 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 1568 from c13no.peaks (7.96, 2.74, 32.29 ppm; 4.73 A): 1 out of 2 assignments used, quality = 1.00: H GLU 41 + QB PRO 40 OK 100 100 100 100 3.1-3.5 3.6=100 H ARG 70 - QB PRO 40 far 0 100 0 - 7.6-8.3 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 3 assignments used, quality = 1.00: HB3 GLU 41 + HG3 GLU 41 OK 100 100 100 100 2.3-2.7 3.0=100 QB ARG 48 - HG3 GLU 41 far 0 95 0 - 7.8-11.7 HG LEU 87 - HG3 GLU 41 far 0 95 0 - 10.0-14.9 Violated in 0 structures by 0.00 A. Peak 1572 from c13no.peaks (4.47, 2.19, 35.07 ppm; 4.34 A): 1 out of 1 assignment used, quality = 1.00: HA GLU 41 + HG3 GLU 41 OK 100 100 100 100 2.8-4.1 4.0=100 Violated in 0 structures by 0.00 A. Peak 1573 from c13no.peaks (4.47, 2.32, 35.07 ppm; 4.72 A): 1 out of 1 assignment used, quality = 1.00: HA GLU 41 + HG2 GLU 41 OK 100 100 100 100 2.3-4.2 4.0=100 Violated in 0 structures by 0.00 A. Peak 1576 from c13no.peaks (7.55, 4.05, 55.20 ppm; 4.03 A): 1 out of 2 assignments used, quality = 0.97: H ARG 46 + HA ALA 43 OK 97 100 100 97 2.8-3.4 664/1584=64, 127/3.6=40...(8) H ARG 46 - HA ALA 42 far 2 95 3 - 4.4-5.4 Violated in 0 structures by 0.00 A. Peak 1577 from c13no.peaks (7.87, 4.05, 55.20 ppm; 3.22 A): 3 out of 9 assignments used, quality = 1.00: H ALA 42 + HA ALA 42 OK 96 96 100 100 2.8-2.8 2.9=100 H ALA 43 + HA ALA 43 OK 90 90 100 100 2.8-2.9 3.0=100 H ALA 43 + HA ALA 42 OK 76 83 100 92 3.5-3.6 3.6=73, 698/2.1=59...(5) HE21 GLN 71 - HA ALA 43 far 0 97 0 - 5.0-7.2 H ALA 42 - HA ALA 43 far 0 100 0 - 5.1-5.4 H GLN 82 - HA ALA 343 far 0 71 0 - 5.3-32.2 H GLU 85 - HA ALA 343 far 0 100 0 - 7.5-29.1 H GLN 82 - HA ALA 342 far 0 63 0 - 8.3-36.6 HE21 GLN 71 - HA ALA 42 far 0 90 0 - 9.4-11.8 Violated in 0 structures by 0.00 A. Peak 1578 from c13no.peaks (8.09, 4.05, 55.20 ppm; 4.07 A): 2 out of 2 assignments used, quality = 0.94: H LEU 45 + HA ALA 43 OK 83 87 100 95 3.7-4.0 126/1576=52, 124/3.6=51...(6) H LEU 45 + HA ALA 42 OK 67 79 100 84 3.9-4.3 688/1581=49, 680=38...(5) Violated in 0 structures by 0.00 A. Peak 1579 from c13no.peaks (8.45, 4.05, 55.20 ppm; 4.28 A): 2 out of 2 assignments used, quality = 0.90: H ARG 44 + HA ALA 43 OK 73 73 100 100 3.5-3.6 3.6=100 H ARG 44 + HA ALA 42 OK 62 66 98 97 4.3-4.8 121/3.6=64, 579/2.9=63...(7) Violated in 0 structures by 0.00 A. Peak 1580 from c13no.peaks (3.24, 4.06, 55.20 ppm; 4.26 A): 2 out of 5 assignments used, quality = 0.90: QD ARG 46 + HA ALA 43 OK 83 84 100 98 2.2-3.9 2.3/1584=76, ~1627=48...(7) QD ARG 46 + HA ALA 42 OK 43 92 68 69 3.8-5.2 694/3.6=38, 1797/2.1=36...(4) HB2 PHE 50 - HA ALA 43 far 0 75 0 - 8.3-11.4 HD2 ARG 70 - HA ALA 43 far 0 90 0 - 8.4-10.9 HA LEU 73 - HA ALA 43 far 0 95 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 1581 from c13no.peaks (0.82, 4.05, 55.20 ppm; 3.59 A): 1 out of 5 assignments used, quality = 0.84: QD1 LEU 45 + HA ALA 42 OK 84 94 100 90 2.0-4.0 1948=77, 3.1/1583=28...(5) QD1 LEU 45 - HA ALA 43 far 7 99 8 - 3.5-5.9 QD1 LEU 89 - HA ALA 343 far 0 97 0 - 8.7-26.2 QD1 LEU 89 - HA ALA 342 far 0 91 0 - 9.1-29.8 Violated in 4 structures by 0.06 A. Peak 1582 from c13no.peaks (0.97, 4.05, 55.20 ppm; 5.10 A increased from 4.29 A): 1 out of 4 assignments used, quality = 1.00: QD2 LEU 68 + HA ALA 43 OK 100 100 100 100 4.3-5.1 1633/2.1=96, ~1528=70...(5) QD2 LEU 68 - HA ALA 42 far 0 95 0 - 8.2-8.9 QD2 LEU 87 - HA ALA 43 far 0 60 0 - 8.3-9.5 Violated in 0 structures by 0.00 A. Peak 1583 from c13no.peaks (1.76, 4.05, 55.20 ppm; 4.12 A increased from 3.66 A): 2 out of 15 assignments used, quality = 0.87: HB2 LEU 45 + HA ALA 42 OK 77 95 100 81 3.4-4.3 3.1/1581=68, 685/680=26...(4) HB2 LEU 45 + HA ALA 43 OK 44 100 50 88 4.2-5.0 665/1576=56, 1875=45...(5) QD LYS 80 - HA ALA 343 far 0 85 0 - 6.4-24.5 QB ARG 48 - HA ALA 43 far 0 78 0 - 6.6-8.0 QB LEU 84 - HA ALA 343 far 0 100 0 - 8.1-24.3 QB ARG 48 - HA ALA 42 far 0 71 0 - 8.2-10.0 HG LEU 89 - HA ALA 343 far 0 60 0 - 8.5-30.6 HB2 LEU 86 - HA ALA 343 far 0 100 0 - 8.7-32.3 QD LYS 80 - HA ALA 342 far 0 77 0 - 9.1-28.4 HG2 ARG 70 - HA ALA 43 far 0 90 0 - 9.2-12.4 HG2 ARG 70 - HA ALA 342 far 0 83 0 - 9.3-34.9 QE MET 83 - HA ALA 343 far 0 95 0 - 9.6-26.8 HB2 LEU 86 - HA ALA 342 far 0 95 0 - 9.8-36.5 HG LEU 89 - HA ALA 342 far 0 53 0 - 9.8-35.1 Violated in 0 structures by 0.00 A. Peak 1584 from c13no.peaks (1.93, 4.05, 55.20 ppm; 3.57 A): 1 out of 5 assignments used, quality = 0.90: QB ARG 46 + HA ALA 43 OK 90 99 100 91 2.2-2.9 1627/2.1=46, 664/1576=45...(7) HB3 GLU 81 - HA ALA 343 far 2 99 3 - 3.1-32.0 QB ARG 46 - HA ALA 42 far 0 93 0 - 5.0-6.1 HB3 GLU 81 - HA ALA 342 far 0 93 0 - 7.3-36.5 HB2 LEU 65 - HA ALA 43 far 0 93 0 - 9.5-12.9 Violated in 0 structures by 0.00 A. Peak 1585 from c13no.peaks (2.29, 4.05, 55.20 ppm; 5.13 A increased from 4.83 A): 1 out of 7 assignments used, quality = 0.32: HG2 GLU 41 + HA ALA 42 OK 32 66 100 49 4.4-4.9 ~701=48 HB2 PRO 38 - HA ALA 42 poor 16 63 25 - 4.6-7.5 HG2 GLU 41 - HA ALA 43 far 0 73 0 - 7.6-8.9 HG2 PRO 40 - HA ALA 42 far 0 63 0 - 7.8-9.2 HB2 PRO 38 - HA ALA 43 far 0 71 0 - 8.1-9.5 HG2 PRO 40 - HA ALA 43 far 0 71 0 - 9.1-10.0 HB2 LEU 89 - HA ALA 343 far 0 68 0 - 9.6-29.7 Violated in 1 structures by 0.01 A. Peak 1586 from c13no.peaks (0.87, 4.13, 55.31 ppm; 4.80 A increased from 4.27 A): 1 out of 7 assignments used, quality = 0.99: QQG VAL 104 + HA ALA 102 OK 99 100 100 99 4.0-5.2 1219/513=73, 1211/3.0=73...(6) QD1 LEU 122 - HA ALA 102 far 0 100 0 - 5.8-7.8 QD2 LEU 122 - HA ALA 102 far 0 100 0 - 5.9-8.5 QG2 ILE 100 - HA ALA 102 far 0 65 0 - 6.4-7.0 QD1 ILE 100 - HA ALA 102 far 0 99 0 - 7.9-9.0 QD2 LEU 86 - HA ALA 402 far 0 89 0 - 8.8-28.3 QQG VAL 104 - HA ALA 402 far 0 100 0 - 9.2-20.3 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 7 assignments used, quality = 0.93: QB GLN 105 + HA ALA 102 OK 93 99 98 95 2.2-3.5 2.1/1588=51, 1216/513=43...(10) QB GLU 114 - HA ALA 402 far 0 71 0 - 6.3-27.3 HG3 PRO 98 - HA ALA 102 far 0 95 0 - 7.1-9.8 HG2 PRO 109 - HA ALA 102 far 0 89 0 - 7.4-11.6 QG PRO 126 - HA ALA 102 far 0 81 0 - 8.3-18.1 HG3 PRO 97 - HA ALA 102 far 0 97 0 - 9.7-10.9 QB GLN 59 - HA ALA 402 far 0 81 0 - 9.9-25.0 Violated in 1 structures by 0.00 A. Peak 1588 from c13no.peaks (2.38, 4.13, 55.31 ppm; 4.13 A): 1 out of 5 assignments used, quality = 0.76: QG GLN 105 + HA ALA 102 OK 76 76 100 100 2.1-3.6 2.1/1587=86, 4095=71...(10) HB2 PRO 98 - HA ALA 102 far 0 78 0 - 4.8-7.7 HG2 GLN 101 - HA ALA 102 far 0 100 0 - 5.9-6.6 HG2 GLU 85 - HA ALA 402 far 0 95 0 - 7.9-33.0 HG2 GLU 114 - HA ALA 402 far 0 95 0 - 8.8-31.7 Violated in 0 structures by 0.00 A. Peak 1589 from c13no.peaks (3.18, 4.13, 55.31 ppm; 4.97 A): 0 out of 0 assignments used, quality = 0.00: Peak 1590 from c13no.peaks (3.64, 4.13, 55.31 ppm; 4.00 A): 0 out of 1 assignment used, quality = 0.00: HD2 PRO 109 - HA ALA 102 far 0 73 0 - 8.1-10.1 Violated in 20 structures by 5.80 A. Peak 1591 from c13no.peaks (7.26, 4.13, 55.31 ppm; 4.87 A): 1 out of 1 assignment used, quality = 0.99: HE21 GLN 105 + HA ALA 102 OK 99 99 100 100 2.3-4.3 496=99, 2.3/1588=87...(9) Violated in 0 structures by 0.00 A. Peak 1592 from c13no.peaks (7.37, 4.13, 55.31 ppm; 4.20 A): 1 out of 2 assignments used, quality = 0.93: H ARG 103 + HA ALA 102 OK 93 93 100 100 3.4-3.6 3.6=100 H ILE 100 - HA ALA 102 far 0 98 0 - 6.2-7.0 Violated in 0 structures by 0.00 A. Peak 1593 from c13no.peaks (8.08, 4.13, 55.31 ppm; 3.68 A): 1 out of 2 assignments used, quality = 1.00: H ALA 102 + HA ALA 102 OK 100 100 100 100 2.7-2.8 3.0=100 H GLY 106 - HA ALA 102 far 9 92 10 - 3.7-5.2 Violated in 0 structures by 0.00 A. Peak 1594 from c13no.peaks (8.58, 4.13, 55.31 ppm; 4.30 A): 1 out of 1 assignment used, quality = 1.00: H GLN 105 + HA ALA 102 OK 100 100 100 100 3.4-3.9 513=98, 1216/1587=77...(9) Violated in 0 structures by 0.00 A. Peak 1595 from c13no.peaks (0.28, 1.89, 19.36 ppm; 4.78 A increased from 4.50 A): 1 out of 4 assignments used, quality = 1.00: QD2 LEU 62 + QB ALA 61 OK 100 100 100 100 2.6-4.9 8209=87, 8215/8145=84...(20) QD2 LEU 62 - QB ALA 361 far 15 100 15 - 3.5-7.1 QD1 LEU 73 - QB ALA 361 far 0 100 0 - 8.6-15.6 QD1 LEU 73 - QB ALA 61 far 0 100 0 - 9.0-11.3 Violated in 4 structures by 0.05 A. Peak 1596 from c13no.peaks (0.50, 1.89, 19.36 ppm; 4.76 A increased from 4.48 A): 2 out of 2 assignments used, quality = 0.91: QD1 LEU 62 + QB ALA 61 OK 87 87 100 100 1.7-5.1 2.1/8209=83, 889/882=78...(14) QD1 LEU 62 + QB ALA 361 OK 30 87 53 66 3.1-5.7 8306/171=27...(10) Violated in 0 structures by 0.00 A. Peak 1597 from c13no.peaks (0.59, 1.89, 19.36 ppm; 5.50 A increased from 4.63 A): 1 out of 2 assignments used, quality = 0.93: QD2 LEU 65 + QB ALA 61 OK 93 96 98 100 1.7-5.3 2.1/1598=99, 3.1/8142=89...(13) QD2 LEU 65 - QB ALA 361 far 0 96 0 - 6.2-10.3 Violated in 0 structures by 0.00 A. Peak 1598 from c13no.peaks (0.75, 1.89, 19.36 ppm; 4.06 A increased from 3.82 A): 1 out of 9 assignments used, quality = 1.00: QD1 LEU 65 + QB ALA 61 OK 100 100 100 100 1.6-4.0 3.1/8142=57, 887/882=46...(15) QD1 LEU 65 - QB ALA 361 far 2 100 3 - 4.5-9.3 QD2 LEU 89 - QB ALA 61 far 0 93 0 - 5.9-8.0 QD1 LEU 87 - QB ALA 61 far 0 96 0 - 6.8-9.6 QD1 LEU 84 - QB ALA 361 far 0 96 0 - 7.4-15.0 QD2 LEU 89 - QB ALA 361 far 0 93 0 - 8.0-11.5 QD1 LEU 87 - QB ALA 361 far 0 96 0 - 8.9-13.5 QD1 LEU 84 - QB ALA 61 far 0 96 0 - 9.2-11.1 QD2 LEU 45 - QB ALA 61 far 0 78 0 - 9.9-12.9 Violated in 0 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 = 0.85: HG LEU 65 + QB ALA 61 OK 77 83 93 100 2.2-5.1 2.1/1598=96, 3.0/8142=87...(8) QG2 VAL 119 + QB ALA 61 OK 38 93 45 90 4.5-6.6 250/244=67, 181/171=34...(6) QG2 VAL 119 - QB ALA 361 far 5 93 5 - 5.4-10.7 HG LEU 65 - QB ALA 361 far 4 83 5 - 5.4-12.5 QD2 LEU 68 - QB ALA 61 far 0 60 0 - 7.2-9.2 QD2 LEU 87 - QB ALA 61 far 0 100 0 - 8.1-10.8 QD2 LEU 87 - QB ALA 361 far 0 100 0 - 8.7-14.8 QD2 LEU 68 - QB ALA 361 far 0 60 0 - 8.7-14.5 Violated in 0 structures by 0.00 A. Peak 1600 from c13no.peaks (1.30, 1.89, 19.36 ppm; 3.54 A): 0 out of 6 assignments used, quality = 0.00: QG2 THR 56 - QB ALA 61 poor 19 93 25 81 2.7-5.1 894/2.9=38, 248/244=24...(6) HG3 GLN 91 - QB ALA 61 far 15 87 18 - 3.7-7.0 HB3 LEU 62 - QB ALA 361 far 13 89 15 - 1.8-9.8 QG2 THR 56 - QB ALA 361 far 2 93 3 - 4.0-9.8 HB3 LEU 62 - QB ALA 61 far 2 89 3 - 4.0-5.5 HG3 GLN 91 - QB ALA 361 far 0 87 0 - 6.1-13.5 Violated in 12 structures by 0.20 A. Peak 1601 from c13no.peaks (1.42, 1.89, 19.36 ppm; 3.41 A): 0 out of 5 assignments used, quality = 0.00: QB ALA 55 - QB ALA 361 far 0 97 0 - 4.2-12.1 QB ALA 115 - QB ALA 61 far 0 87 0 - 4.6-8.0 QB ALA 55 - QB ALA 61 far 0 97 0 - 6.1-9.6 QB ALA 115 - QB ALA 361 far 0 87 0 - 8.1-10.9 QB ALA 102 - QB ALA 61 far 0 76 0 - 9.3-12.3 Violated in 20 structures by 1.84 A. Peak 1602 from c13no.peaks (2.76, 1.89, 19.36 ppm; 4.85 A): 1 out of 2 assignments used, quality = 0.68: QB TYR 52 + QB ALA 61 OK 68 68 100 100 1.8-3.5 2.1/244=96, 262/266=71...(7) QB TYR 52 - QB ALA 361 lone 2 68 38 7 2.6-9.0 8347/3310=5, 2059/3310=2 Violated in 0 structures by 0.00 A. Peak 1603 from c13no.peaks (3.80, 1.89, 19.36 ppm; 4.32 A): 1 out of 19 assignments used, quality = 0.80: HA LEU 62 + QB ALA 61 OK 80 81 100 100 3.6-4.0 2.9/882=84, 4.0/8209=52...(13) HA3 GLY 94 - QB ALA 61 far 9 93 10 - 4.5-9.5 HD3 PRO 58 - QB ALA 361 far 7 95 8 - 4.6-11.5 HA3 GLY 94 - QB ALA 361 far 5 93 5 - 4.4-13.8 HA LEU 62 - QB ALA 361 far 4 81 5 - 3.0-10.5 HD3 PRO 112 - QB ALA 61 far 2 100 3 - 4.8-9.2 HD2 PRO 97 - QB ALA 61 far 2 90 3 - 4.8-7.8 HA GLU 54 - QB ALA 361 far 2 60 3 - 2.6-12.3 HA GLU 54 - QB ALA 61 far 2 60 3 - 4.8-9.2 HD3 PRO 58 - QB ALA 61 far 0 95 0 - 5.5-7.0 HA GLU 113 - QB ALA 61 far 0 100 0 - 5.8-9.6 HD2 PRO 97 - QB ALA 361 far 0 90 0 - 6.1-13.2 HA GLU 113 - QB ALA 361 far 0 100 0 - 6.5-10.5 HA ARG 66 - QB ALA 361 far 0 100 0 - 6.8-14.5 HA ARG 66 - QB ALA 61 far 0 100 0 - 7.5-9.4 HD3 PRO 112 - QB ALA 361 far 0 100 0 - 8.3-12.5 HA LYS 80 - QB ALA 361 far 0 96 0 - 8.3-18.4 HA VAL 104 - QB ALA 61 far 0 100 0 - 9.3-12.7 HA2 GLY 110 - QB ALA 61 far 0 89 0 - 9.3-13.5 Violated in 0 structures by 0.00 A. Peak 1604 from c13no.peaks (3.97, 1.89, 19.36 ppm; 4.97 A increased from 4.42 A): 2 out of 14 assignments used, quality = 0.98: HA GLN 59 + QB ALA 61 OK 95 96 100 100 3.8-5.0 877/882=87, 3.6/1671=61...(11) HA PHE 92 + QB ALA 61 OK 61 71 88 98 1.5-5.4 3230/1598=52, 84/266=43...(12) HA PRO 112 - QB ALA 61 poor 19 96 20 - 4.5-7.3 HA GLN 59 - QB ALA 361 poor 17 96 43 41 3.2-9.0 2195/8209=13...(7) HA GLN 91 - QB ALA 61 far 5 100 5 - 5.3-8.7 HA PHE 92 - QB ALA 361 far 0 71 0 - 5.7-10.7 HA GLN 91 - QB ALA 361 far 0 100 0 - 5.7-14.7 HA PRO 112 - QB ALA 361 far 0 96 0 - 7.5-10.5 HB3 SER 111 - QB ALA 61 far 0 68 0 - 7.8-11.7 QA GLY 121 - QB ALA 361 far 0 98 0 - 8.3-15.4 HA GLN 82 - QB ALA 361 far 0 92 0 - 9.2-19.2 HA ARG 46 - QB ALA 61 far 0 95 0 - 9.7-12.4 HA GLN 105 - QB ALA 61 far 0 99 0 - 9.8-13.7 QA GLY 121 - QB ALA 61 far 0 98 0 - 10.0-12.6 Violated in 0 structures by 0.00 A. Peak 1605 from c13no.peaks (4.61, 1.89, 19.36 ppm; 4.02 A increased from 3.39 A): 1 out of 2 assignments used, quality = 0.91: HA PRO 58 + QB ALA 61 OK 91 100 98 94 2.6-4.0 42/244=60, 872/2.9=53...(6) HA PRO 58 - QB ALA 361 far 0 100 0 - 5.3-10.5 Violated in 3 structures by 0.12 A. Peak 1606 from c13no.peaks (2.33, 1.89, 19.36 ppm; 4.85 A increased from 4.09 A): 1 out of 10 assignments used, quality = 0.55: HG3 GLU 60 + QB ALA 61 OK 55 63 90 98 3.1-5.6 3.0/1607=52...(9) HB VAL 88 - QB ALA 61 far 7 100 8 - 5.4-9.0 HG3 GLU 60 - QB ALA 361 far 3 63 5 - 4.4-11.0 HB VAL 88 - QB ALA 361 far 0 100 0 - 7.1-12.8 HB2 LEU 87 - QB ALA 61 far 0 100 0 - 7.7-12.8 QG GLU 99 - QB ALA 61 far 0 96 0 - 7.8-11.5 QG GLU 125 - QB ALA 361 far 0 78 0 - 8.6-20.0 QG GLU 99 - QB ALA 361 far 0 96 0 - 8.7-14.9 QB GLN 107 - QB ALA 61 far 0 65 0 - 9.2-12.4 HB2 LEU 87 - QB ALA 361 far 0 100 0 - 9.9-17.6 Violated in 4 structures by 0.15 A. Peak 1607 from c13no.peaks (2.14, 1.89, 19.36 ppm; 3.58 A): 1 out of 17 assignments used, quality = 0.27: HB2 GLU 60 + QB ALA 61 OK 27 92 33 90 3.6-5.2 2249/2.9=48...(7) QG GLU 53 - QB ALA 61 poor 18 96 28 69 1.4-7.7 2078/1600=40...(4) QG GLU 53 - QB ALA 361 far 5 96 5 - 1.4-11.9 HB2 GLU 60 - QB ALA 361 far 5 92 5 - 3.8-10.2 HB3 GLN 64 - QB ALA 61 far 0 100 0 - 4.3-7.0 QB GLU 67 - QB ALA 361 far 0 85 0 - 5.7-13.2 HB3 GLN 64 - QB ALA 361 far 0 100 0 - 5.8-13.3 QB GLU 85 - QB ALA 361 far 0 87 0 - 6.1-14.1 QB GLU 67 - QB ALA 61 far 0 85 0 - 6.9-9.1 HB2 LEU 68 - QB ALA 61 far 0 78 0 - 6.9-10.9 QG GLU 90 - QB ALA 361 far 0 100 0 - 7.8-15.1 QG GLU 90 - QB ALA 61 far 0 100 0 - 8.3-11.6 HB2 LEU 118 - QB ALA 61 far 0 83 0 - 8.7-12.5 QB GLU 114 - QB ALA 61 far 0 65 0 - 8.7-11.6 QB GLU 85 - QB ALA 61 far 0 87 0 - 8.8-11.2 HB2 LEU 68 - QB ALA 361 far 0 78 0 - 9.0-16.1 QB GLU 114 - QB ALA 361 far 0 65 0 - 9.8-13.6 Violated in 20 structures by 0.94 A. Peak 1608 from c13no.peaks (2.22, 1.89, 19.36 ppm; 4.05 A): 0 out of 5 assignments used, quality = 0.00: HG3 PRO 58 - QB ALA 361 far 3 65 5 - 4.3-11.7 HG3 PRO 58 - QB ALA 61 far 0 65 0 - 5.3-7.3 HG3 GLU 113 - QB ALA 61 far 0 100 0 - 6.1-10.3 HG3 GLU 113 - QB ALA 361 far 0 100 0 - 6.9-11.1 HG3 GLU 81 - QB ALA 361 far 0 100 0 - 8.4-19.7 Violated in 20 structures by 1.14 A. Peak 1609 from c13no.peaks (0.54, 0.90, 19.22 ppm; 2.93 A): 1 out of 2 assignments used, quality = 0.99: QD1 LEU 96 + QG2 ILE 100 OK 99 100 100 99 1.4-3.3 2.1/3465=54, 3317=44...(29) QD1 LEU 96 - QG2 ILE 400 far 0 100 0 - 8.8-11.7 Violated in 4 structures by 0.06 A. Peak 1610 from c13no.peaks (1.12, 0.90, 19.22 ppm; 3.07 A): 1 out of 4 assignments used, quality = 0.49: QG1 VAL 119 + QG2 ILE 100 OK 49 63 100 78 1.5-2.6 3951/1609=28...(13) QG2 VAL 88 - QG2 ILE 400 far 0 97 0 - 6.9-15.2 QG1 VAL 119 - QG2 ILE 400 far 0 63 0 - 7.8-12.1 QG2 VAL 88 - QG2 ILE 100 far 0 97 0 - 8.9-12.5 Violated in 2 structures by 0.00 A. Peak 1611 from c13no.peaks (1.57, 0.90, 19.22 ppm; 3.20 A): 2 out of 9 assignments used, quality = 1.00: HG12 ILE 100 + QG2 ILE 100 OK 99 99 100 100 1.9-3.2 3.2=100 HB2 LEU 96 + QG2 ILE 100 OK 51 65 80 98 2.1-3.6 3.1/1609=52, 3.1/3465=47...(21) HB3 LEU 122 - QG2 ILE 100 far 15 100 15 - 3.2-5.5 QB ALA 63 - QG2 ILE 400 far 0 78 0 - 6.9-14.8 QB ALA 63 - QG2 ILE 100 far 0 78 0 - 7.4-11.9 HB2 LEU 96 - QG2 ILE 400 far 0 65 0 - 8.3-13.6 QG ARG 66 - QG2 ILE 400 far 0 83 0 - 9.0-16.7 QG ARG 66 - QG2 ILE 100 far 0 83 0 - 9.5-14.4 HG12 ILE 100 - QG2 ILE 400 far 0 99 0 - 9.9-14.1 Violated in 0 structures by 0.00 A. Peak 1612 from c13no.peaks (2.03, 0.90, 19.22 ppm; 4.38 A increased from 3.51 A): 2 out of 16 assignments used, quality = 0.83: HG3 GLN 101 + QG2 ILE 100 OK 77 78 100 99 3.2-4.8 3456/2.1=48, 4.7/1677=47...(14) HB2 GLN 101 + QG2 ILE 100 OK 25 68 38 98 3.7-5.6 4.0/1677=56...(13) QB GLU 54 - QG2 ILE 100 far 2 95 3 - 4.7-8.1 HB3 GLU 60 - QG2 ILE 400 far 2 68 3 - 4.9-16.3 HB3 PRO 97 - QG2 ILE 400 far 0 100 0 - 5.1-13.7 QB GLU 99 - QG2 ILE 100 far 0 92 0 - 5.1-5.6 HB3 PRO 97 - QG2 ILE 100 far 0 100 0 - 5.1-6.7 HB2 GLU 113 - QG2 ILE 400 far 0 93 0 - 5.7-18.4 HB2 GLU 125 - QG2 ILE 100 far 0 63 0 - 5.7-11.4 QB GLU 54 - QG2 ILE 400 far 0 95 0 - 6.5-12.2 HB2 GLU 81 - QG2 ILE 400 far 0 89 0 - 8.0-23.4 QB GLU 99 - QG2 ILE 400 far 0 92 0 - 8.1-14.9 HG3 GLN 101 - QG2 ILE 400 far 0 78 0 - 8.1-14.4 HB3 GLU 60 - QG2 ILE 100 far 0 68 0 - 8.2-12.3 HB2 GLN 101 - QG2 ILE 400 far 0 68 0 - 8.7-16.9 HB2 GLU 113 - QG2 ILE 100 far 0 93 0 - 8.8-12.8 Violated in 2 structures by 0.01 A. Peak 1613 from c13no.peaks (2.33, 0.90, 19.22 ppm; 5.04 A increased from 4.03 A): 1 out of 8 assignments used, quality = 0.96: QG GLU 99 + QG2 ILE 100 OK 96 96 100 100 4.3-4.9 3477/3.2=76, 3475/3.2=73...(8) QB GLN 107 - QG2 ILE 100 far 2 65 3 - 5.4-7.4 QG GLU 125 - QG2 ILE 100 far 0 78 0 - 6.1-9.8 HG3 GLU 60 - QG2 ILE 400 far 0 63 0 - 6.3-15.1 QG GLU 99 - QG2 ILE 400 far 0 96 0 - 7.4-15.0 HG3 GLU 60 - QG2 ILE 100 far 0 63 0 - 7.8-11.3 HB VAL 88 - QG2 ILE 400 far 0 100 0 - 8.6-17.5 QG GLU 125 - QG2 ILE 400 far 0 78 0 - 8.7-18.8 Violated in 0 structures by 0.00 A. Peak 1614 from c13no.peaks (3.24, 0.90, 19.22 ppm; 4.66 A increased from 3.92 A): 2 out of 5 assignments used, quality = 1.00: HD3 PRO 97 + QG2 ILE 100 OK 100 100 100 100 2.5-4.6 2728/3.0=86, 3378/2.1=83...(32) QD ARG 103 + QG2 ILE 100 OK 28 100 30 94 3.0-6.2 3561/1676=45, ~3548=40...(9) QD ARG 124 - QG2 ILE 100 far 0 87 0 - 6.9-10.3 HD3 PRO 97 - QG2 ILE 400 far 0 100 0 - 7.5-12.5 HB2 PHE 50 - QG2 ILE 100 far 0 83 0 - 9.7-11.9 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; 4.87 A increased from 4.10 A): 2 out of 15 assignments used, quality = 0.95: HD2 PRO 97 + QG2 ILE 100 OK 81 81 100 100 2.9-5.0 3483/2.1=73, 4.8/1609=69...(33) HA VAL 104 + QG2 ILE 100 OK 76 100 80 95 4.2-5.5 3.0/1676=75...(6) HD3 PRO 58 - QG2 ILE 400 far 11 87 13 - 4.2-14.7 HD3 PRO 58 - QG2 ILE 100 poor 8 87 33 27 4.0-7.5 8181/3465=17, 2160/237=10 HA GLU 113 - QG2 ILE 400 far 2 100 3 - 4.4-16.1 HD2 PRO 97 - QG2 ILE 400 far 0 81 0 - 6.1-11.6 HA3 GLY 94 - QG2 ILE 100 far 0 98 0 - 6.8-8.7 HA GLU 113 - QG2 ILE 100 far 0 100 0 - 6.9-11.0 HA LEU 62 - QG2 ILE 100 far 0 90 0 - 7.3-11.9 HA3 GLY 94 - QG2 ILE 400 far 0 98 0 - 7.4-16.3 HA LEU 62 - QG2 ILE 400 far 0 90 0 - 7.4-14.5 HD3 PRO 112 - QG2 ILE 400 far 0 98 0 - 7.6-18.2 HD3 PRO 112 - QG2 ILE 100 far 0 98 0 - 7.8-13.3 HD2 PRO 126 - QG2 ILE 100 far 0 71 0 - 8.4-12.3 HA2 GLY 110 - QG2 ILE 100 far 0 78 0 - 9.5-13.4 Violated in 0 structures by 0.00 A. Peak 1617 from c13no.peaks (4.02, 0.90, 19.22 ppm; 3.16 A): 1 out of 5 assignments used, quality = 0.97: HA ILE 100 + QG2 ILE 100 OK 97 97 100 100 2.2-2.6 3.2=97, 2732/3.0=38...(25) HA PHE 92 - QG2 ILE 100 far 0 60 0 - 6.0-9.3 HB3 SER 111 - QG2 ILE 400 far 0 63 0 - 8.8-20.1 HB3 SER 111 - QG2 ILE 100 far 0 63 0 - 9.4-13.4 HA PHE 92 - QG2 ILE 400 far 0 60 0 - 9.7-13.5 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 = 0.42: QD2 LEU 62 + QB ALA 116 OK 42 99 43 100 3.2-4.7 2.1/1619=71, 8208=65...(16) QD2 LEU 62 - QB ALA 416 far 0 99 0 - 4.5-7.0 Violated in 20 structures by 0.77 A. Peak 1619 from c13no.peaks (0.49, 1.25, 18.25 ppm; 3.27 A increased from 3.07 A): 1 out of 2 assignments used, quality = 0.94: QD1 LEU 62 + QB ALA 116 OK 94 99 95 100 1.7-3.2 8301=91, 2.1/1618=61...(22) QD1 LEU 62 - QB ALA 416 far 2 99 3 - 3.9-6.8 Violated in 7 structures by 0.13 A. Peak 1620 from c13no.peaks (2.08, 1.25, 18.25 ppm; 3.43 A increased from 3.23 A): 3 out of 17 assignments used, quality = 0.99: HB3 PRO 58 + QB ALA 116 OK 97 100 98 100 1.4-3.8 2138=81, 8252/2.1=59...(18) HB2 PRO 112 + QB ALA 116 OK 32 87 45 82 2.6-4.8 3752/1618=34...(7) QB GLN 59 + QB ALA 116 OK 29 57 53 96 1.9-5.2 2.5/1622=57, 2.5/2206=40...(11) HG3 PRO 97 - QB ALA 416 far 10 83 13 - 2.9-14.9 QB GLN 59 - QB ALA 416 far 9 57 15 - 1.8-11.1 HG3 GLN 101 - QB ALA 416 far 7 65 10 - 2.4-16.1 HB2 GLN 101 - QB ALA 416 far 0 76 0 - 4.1-17.9 HB3 PRO 58 - QB ALA 416 far 0 100 0 - 5.9-10.1 HG3 PRO 98 - QB ALA 416 far 0 78 0 - 6.0-20.4 HG2 PRO 109 - QB ALA 116 far 0 68 0 - 6.2-7.2 HG3 GLN 101 - QB ALA 116 far 0 65 0 - 6.3-9.9 HB2 PRO 112 - QB ALA 416 far 0 87 0 - 6.6-9.7 QB GLN 105 - QB ALA 416 far 0 92 0 - 6.8-18.1 HB2 GLN 101 - QB ALA 116 far 0 76 0 - 7.3-11.4 HG3 PRO 97 - QB ALA 116 far 0 83 0 - 7.9-11.7 QB GLN 105 - QB ALA 116 far 0 92 0 - 8.5-10.7 HG2 PRO 109 - QB ALA 416 far 0 68 0 - 9.3-16.1 Violated in 0 structures by 0.00 A. Peak 1621 from c13no.peaks (2.24, 1.25, 18.25 ppm; 4.15 A increased from 3.50 A): 1 out of 13 assignments used, quality = 0.89: HG2 PRO 58 + QB ALA 116 OK 89 89 100 100 1.8-4.0 2.3/2138=79, 2.3/2132=63...(13) HB VAL 119 - QB ALA 116 poor 15 68 23 - 3.6-6.0 HG3 GLU 113 - QB ALA 116 far 4 83 5 - 3.9-5.7 QG GLU 54 - QB ALA 416 far 2 83 3 - 2.4-12.9 HG3 GLU 114 - QB ALA 116 far 0 68 0 - 5.8-6.7 QG GLU 54 - QB ALA 116 far 0 83 0 - 6.7-11.3 HG3 GLU 113 - QB ALA 416 far 0 83 0 - 7.0-12.0 HG2 PRO 58 - QB ALA 416 far 0 89 0 - 7.3-11.3 HB2 LEU 89 - QB ALA 116 far 0 78 0 - 7.5-9.3 HB VAL 119 - QB ALA 416 far 0 68 0 - 7.6-12.5 HG3 GLU 67 - QB ALA 416 far 0 97 0 - 8.4-17.5 HB2 LEU 89 - QB ALA 416 far 0 78 0 - 9.2-14.9 HG3 GLU 85 - QB ALA 116 far 0 92 0 - 9.8-12.5 Violated in 6 structures by 0.06 A. Peak 1622 from c13no.peaks (2.42, 1.25, 18.25 ppm; 3.59 A): 1 out of 10 assignments used, quality = 0.46: HG3 GLN 59 + QB ALA 116 OK 46 71 68 97 1.8-4.8 1.8/2206=50, 2.5/8137=49...(8) HG2 GLU 60 - QB ALA 416 far 4 87 5 - 1.9-13.3 HG3 GLN 59 - QB ALA 416 far 4 71 5 - 3.2-11.8 HB2 PRO 98 - QB ALA 416 far 0 71 0 - 6.3-20.8 QG GLN 105 - QB ALA 416 far 0 73 0 - 6.3-17.9 HG2 GLU 60 - QB ALA 116 far 0 87 0 - 6.5-8.7 QG GLN 105 - QB ALA 116 far 0 73 0 - 7.1-10.7 QG GLN 107 - QB ALA 116 far 0 93 0 - 7.3-8.5 HG2 GLU 81 - QB ALA 116 far 0 99 0 - 9.2-14.6 HG2 GLU 81 - QB ALA 416 far 0 99 0 - 9.7-18.6 Violated in 12 structures by 0.69 A. Peak 1623 from c13no.peaks (3.81, 1.25, 18.25 ppm; 3.60 A increased from 3.20 A): 1 out of 21 assignments used, quality = 0.91: HA GLU 113 + QB ALA 116 OK 91 92 100 99 2.4-3.5 3842=83, 575/1294=35...(15) HD2 PRO 97 - QB ALA 416 poor 20 100 20 - 1.6-14.0 HA3 GLY 94 - QB ALA 416 poor 16 71 23 - 2.8-17.1 HD3 PRO 58 - QB ALA 116 far 12 100 13 - 3.6-5.7 HD3 PRO 98 - QB ALA 416 far 4 78 5 - 4.1-18.7 HA GLU 54 - QB ALA 416 far 0 87 0 - 4.7-12.5 HD3 PRO 112 - QB ALA 116 far 0 99 0 - 4.9-7.3 HA VAL 104 - QB ALA 116 far 0 90 0 - 6.0-8.8 HD3 PRO 58 - QB ALA 416 far 0 100 0 - 6.4-11.9 HA GLU 54 - QB ALA 116 far 0 87 0 - 6.7-10.9 HA ARG 48 - QB ALA 416 far 0 81 0 - 6.7-17.1 HD2 PRO 97 - QB ALA 116 far 0 100 0 - 7.0-10.1 HD3 PRO 112 - QB ALA 416 far 0 99 0 - 7.4-12.4 HA ARG 66 - QB ALA 416 far 0 95 0 - 7.7-15.1 HA GLU 113 - QB ALA 416 far 0 92 0 - 7.8-10.6 HA ARG 66 - QB ALA 116 far 0 95 0 - 8.1-11.6 HA2 GLY 110 - QB ALA 116 far 0 99 0 - 8.4-9.9 HA GLU 81 - QB ALA 116 far 0 83 0 - 8.8-12.5 HA VAL 104 - QB ALA 416 far 0 90 0 - 8.9-16.9 HA3 GLY 94 - QB ALA 116 far 0 71 0 - 9.0-10.2 HA GLU 81 - QB ALA 416 far 0 83 0 - 9.9-15.5 Violated in 4 structures by 0.02 A. Peak 1624 from c13no.peaks (4.23, 1.25, 18.25 ppm; 3.97 A): 1 out of 11 assignments used, quality = 0.94: HA ALA 117 + QB ALA 116 OK 94 96 100 99 3.7-3.9 3.0/1294=75, 2075=62...(10) HA GLU 60 - QB ALA 416 poor 20 99 20 - 1.8-11.9 HA GLU 53 - QB ALA 416 far 0 100 0 - 4.9-12.1 HA2 GLY 57 - QB ALA 116 far 0 81 0 - 5.0-7.4 HA THR 56 - QB ALA 416 far 0 73 0 - 5.1-14.6 HA2 GLY 57 - QB ALA 416 far 0 81 0 - 5.4-12.5 HA GLU 60 - QB ALA 116 far 0 99 0 - 5.5-8.2 HA GLU 53 - QB ALA 116 far 0 100 0 - 7.4-12.0 HA THR 56 - QB ALA 116 far 0 73 0 - 7.8-10.8 HA GLU 67 - QB ALA 416 far 0 89 0 - 8.0-16.3 HA ALA 117 - QB ALA 416 far 0 96 0 - 9.3-12.9 Violated in 2 structures by 0.00 A. Peak 1625 from c13no.peaks (4.61, 1.25, 18.25 ppm; 5.20 A increased from 4.62 A): 1 out of 2 assignments used, quality = 0.95: HA PRO 58 + QB ALA 116 OK 95 100 95 100 2.8-5.7 2.3/2138=97, 2.3/2132=89...(13) HA PRO 58 - QB ALA 416 far 2 100 3 - 5.4-9.5 Violated in 3 structures by 0.08 A. Peak 1626 from c13no.peaks (1.87, 1.61, 18.28 ppm; 3.79 A): 0 out of 5 assignments used, quality = 0.00: HG2 GLN 91 - QB ALA 43 far 0 63 0 - 6.9-9.6 HB2 LYS 80 - QB ALA 343 far 0 99 0 - 7.1-22.9 QB ARG 66 - QB ALA 43 far 0 100 0 - 7.7-8.7 QB ARG 66 - QB ALA 343 far 0 100 0 - 8.6-18.8 QB ALA 61 - QB ALA 43 far 0 65 0 - 9.8-11.8 Violated in 20 structures by 3.11 A. Peak 1627 from c13no.peaks (1.95, 1.61, 18.28 ppm; 4.00 A increased from 3.76 A): 1 out of 5 assignments used, quality = 0.72: QB ARG 46 + QB ALA 43 OK 72 73 100 98 3.4-4.0 1584/2.1=64...(8) HB3 GLU 81 - QB ALA 343 far 2 98 3 - 3.7-25.5 HB2 ARG 74 - QB ALA 43 far 0 65 0 - 6.4-8.7 HB2 LEU 65 - QB ALA 43 far 0 100 0 - 7.4-10.0 HB2 GLU 53 - QB ALA 343 far 0 71 0 - 9.8-26.3 Violated in 2 structures by 0.00 A. Peak 1628 from c13no.peaks (2.13, 1.61, 18.28 ppm; 3.46 A): 1 out of 9 assignments used, quality = 0.37: QB GLN 71 + QB ALA 43 OK 37 97 100 39 1.6-2.1 2341/1652=39 HG3 PRO 40 - QB ALA 43 far 0 85 0 - 5.9-6.6 QB GLU 85 - QB ALA 343 far 0 99 0 - 6.1-21.3 QB GLU 67 - QB ALA 43 far 0 99 0 - 6.6-7.6 QG GLU 53 - QB ALA 343 far 0 76 0 - 7.8-22.9 QB GLU 67 - QB ALA 343 far 0 99 0 - 8.1-21.4 HB3 GLN 64 - QB ALA 43 far 0 97 0 - 8.5-10.4 HG3 MET 83 - QB ALA 43 far 0 83 0 - 8.6-11.4 QG GLU 90 - QB ALA 43 far 0 97 0 - 9.5-12.3 Violated in 0 structures by 0.00 A. Peak 1629 from c13no.peaks (2.75, 1.61, 18.28 ppm; 3.54 A): 2 out of 3 assignments used, quality = 0.98: HB3 TRP 72 + QB ALA 43 OK 87 90 100 97 2.0-3.5 2633=56, 3.0/1632=46...(11) HA ARG 44 + QB ALA 43 OK 87 93 100 93 3.6-3.9 3.0/716=58, 4.9=39...(12) QB PRO 40 - QB ALA 43 far 5 97 5 - 3.9-4.7 Violated in 0 structures by 0.00 A. Peak 1630 from c13no.peaks (3.29, 1.61, 18.28 ppm; 4.13 A): 2 out of 2 assignments used, quality = 0.84: HB2 TRP 72 + QB ALA 43 OK 65 65 100 99 2.0-3.3 1.8/2633=75, 3.0/1632=62...(8) HB2 PHE 47 + QB ALA 43 OK 54 81 100 66 3.0-4.1 1810/4.9=29...(5) Violated in 0 structures by 0.00 A. Peak 1631 from c13no.peaks (4.71, 1.61, 18.28 ppm; 3.85 A increased from 3.42 A): 1 out of 1 assignment used, quality = 0.56: HA PRO 40 + QB ALA 43 OK 56 96 100 59 3.0-3.7 740/2.9=51, ~695=9, 10/2633=7 Violated in 0 structures by 0.00 A. Peak 1632 from c13no.peaks (4.90, 1.61, 18.28 ppm; 4.05 A increased from 3.24 A): 1 out of 1 assignment used, quality = 0.90: HA TRP 72 + QB ALA 43 OK 90 93 100 97 2.3-4.1 3.0/1652=65, 3.0/2633=58...(6) Violated in 2 structures by 0.01 A. Peak 1633 from c13no.peaks (0.97, 1.61, 18.28 ppm; 3.91 A): 1 out of 3 assignments used, quality = 0.99: QD2 LEU 68 + QB ALA 43 OK 99 100 100 99 3.4-4.0 2504=80, 2.1/1528=71...(9) HG LEU 65 - QB ALA 43 far 0 99 0 - 8.0-10.5 Violated in 1 structures by 0.00 A. Peak 1634 from c13no.peaks (1.77, 1.77, 15.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE MET 83 + QE MET 83 OK 100 100 - 100 Peak 1635 from c13no.peaks (0.28, 1.77, 15.66 ppm; 3.11 A): 2 out of 6 assignments used, quality = 0.70: QD1 LEU 73 + QE MET 83 OK 59 100 60 99 3.2-4.2 3.1/8122=51, 2.1/2937=48...(22) ?HB3 LEU 73 + QE MET 83 OK 25 39 100 64 2.0-2.7 1777/2937=14, 2963/4.1=9...(13) HB3 ARG 44 - QE MET 383 far 0 92 0 - 7.4-26.9 QD2 LEU 62 - QE MET 83 far 0 99 0 - 9.3-11.5 QD1 LEU 73 - QE MET 383 far 0 100 0 - 9.5-16.8 QD2 LEU 62 - QE MET 383 far 0 99 0 - 10.0-13.6 Violated in 0 structures by 0.00 A. Peak 1636 from c13no.peaks (0.74, 1.77, 15.66 ppm; 2.90 A increased from 2.57 A): 2 out of 8 assignments used, quality = 0.99: QD1 LEU 84 + QE MET 83 OK 96 100 100 96 1.8-3.0 2994=42, 3004/8124=32...(18) ?HB3 LEU 73 + QE MET 83 OK 71 95 100 74 2.0-2.7 2962/4.1=17...(11) QD1 LEU 87 - QE MET 83 far 0 100 0 - 4.8-6.3 QD2 LEU 45 - QE MET 383 far 0 97 0 - 7.4-24.8 QD2 LEU 89 - QE MET 83 far 0 100 0 - 8.4-12.0 QD1 LEU 87 - QE MET 383 far 0 100 0 - 8.9-17.5 QD1 LEU 65 - QE MET 83 far 0 95 0 - 9.4-10.9 QD2 LEU 89 - QE MET 383 far 0 100 0 - 9.7-18.6 Violated in 0 structures by 0.00 A. Peak 1637 from c13no.peaks (2.60, 1.77, 15.66 ppm; 3.43 A): 1 out of 4 assignments used, quality = 1.00: HG2 MET 83 + QE MET 83 OK 100 100 100 100 2.6-3.1 3.3=100 HB2 CYS 69 - QE MET 83 far 0 100 0 - 4.4-6.0 HD3 ARG 44 - QE MET 383 far 0 98 0 - 7.1-24.9 HD3 ARG 44 - QE MET 83 far 0 98 0 - 8.5-9.6 Violated in 0 structures by 0.00 A. Peak 1638 from c13no.peaks (2.18, 1.77, 15.66 ppm; 2.95 A): 0 out of 3 assignments used, quality = 0.00: HB VAL 77 - QE MET 83 far 0 99 0 - 4.2-6.1 HB2 LEU 68 - QE MET 83 far 0 81 0 - 9.4-10.6 HB2 LEU 68 - QE MET 383 far 0 81 0 - 9.7-22.0 Violated in 20 structures by 2.05 A. Peak 1639 from c13no.peaks (3.78, 1.77, 15.66 ppm; 3.19 A increased from 3.00 A): 1 out of 8 assignments used, quality = 0.76: HA LYS 80 + QE MET 83 OK 76 98 100 77 1.8-3.4 3.0/1650=24...(10) HA LEU 84 - QE MET 83 far 0 87 0 - 4.3-5.3 HA ARG 66 - QE MET 83 far 0 85 0 - 6.2-7.6 HA2 GLY 94 - QE MET 383 far 0 73 0 - 6.5-26.7 HA3 GLY 94 - QE MET 383 far 0 99 0 - 7.1-25.9 HA LEU 93 - QE MET 383 far 0 60 0 - 9.3-24.4 HD3 PRO 112 - QE MET 83 far 0 71 0 - 9.8-13.3 HA LEU 45 - QE MET 383 far 0 87 0 - 9.8-28.1 Violated in 3 structures by 0.03 A. Peak 1640 from c13no.peaks (3.66, 1.77, 15.66 ppm; 4.23 A increased from 3.56 A): 1 out of 1 assignment used, quality = 1.00: HA MET 83 + QE MET 83 OK 100 100 100 100 3.7-4.2 3.0/8124=75, 3.0/1648=70...(12) Violated in 2 structures by 0.01 A. Peak 1641 from c13no.peaks (3.21, 1.77, 15.66 ppm; 3.98 A): 2 out of 6 assignments used, quality = 0.80: HA LEU 73 + QE MET 83 OK 60 60 100 100 3.4-4.0 2.9/8122=80, 4.1/2937=48...(15) HD3 PRO 75 + QE MET 83 OK 51 63 100 82 2.4-3.7 3.6/1643=56, 4.8/996=25...(8) QD ARG 74 - QE MET 83 far 2 97 3 - 4.4-6.0 HD2 ARG 70 - QE MET 83 far 2 78 3 - 4.5-7.3 HD2 ARG 44 - QE MET 383 far 0 76 0 - 6.6-25.2 HD2 ARG 44 - QE MET 83 far 0 76 0 - 8.8-10.4 Violated in 0 structures by 0.00 A. Peak 1642 from c13no.peaks (3.05, 1.77, 15.66 ppm; 4.16 A increased from 3.91 A): 1 out of 4 assignments used, quality = 0.90: HD2 ARG 78 + QE MET 83 OK 90 92 100 98 3.5-4.1 3.9/1645=64, 2804=45...(10) HD3 ARG 66 - QE MET 83 far 0 97 0 - 7.6-10.1 HB3 PHE 47 - QE MET 83 far 0 95 0 - 9.8-11.0 HB3 PHE 47 - QE MET 383 far 0 95 0 - 10.0-24.1 Violated in 0 structures by 0.00 A. Peak 1643 from c13no.peaks (4.36, 1.77, 15.66 ppm; 3.63 A): 1 out of 1 assignment used, quality = 0.84: HA PRO 75 + QE MET 83 OK 84 99 100 84 1.7-1.9 2676/1645=38...(7) Violated in 0 structures by 0.00 A. Peak 1644 from c13no.peaks (4.45, 1.77, 15.66 ppm; 4.66 A increased from 4.39 A): 2 out of 6 assignments used, quality = 0.89: HA SER 79 + QE MET 83 OK 82 100 100 82 3.7-4.7 3.6/1650=52, 3.0/1034=43...(4) HB2 SER 79 + QE MET 83 OK 41 100 53 77 4.6-5.9 4.1/1650=48, 3.7/1034=37...(4) HA VAL 77 - QE MET 83 far 8 76 10 - 4.9-6.5 HA GLU 41 - QE MET 383 far 0 87 0 - 8.5-27.8 HA PHE 47 - QE MET 383 far 0 85 0 - 9.5-24.0 HB2 SER 79 - QE MET 383 far 0 100 0 - 9.7-22.4 Violated in 0 structures by 0.00 A. Peak 1645 from c13no.peaks (1.53, 1.77, 15.66 ppm; 2.84 A): 1 out of 4 assignments used, quality = 0.89: HB3 ARG 78 + QE MET 83 OK 89 100 98 92 2.2-3.4 1026/1025=23...(14) ?HB3 LEU 73 - QE MET 83 lone 4 58 100 7 2.0-2.7 997/996=3, 2676/1643=1...(4) HG3 ARG 70 - QE MET 83 far 0 100 0 - 3.7-5.5 HB3 LEU 68 - QE MET 83 far 0 89 0 - 9.0-10.2 Violated in 6 structures by 0.07 A. Peak 1646 from c13no.peaks (7.86, 1.77, 15.66 ppm; 5.19 A increased from 4.61 A): 2 out of 4 assignments used, quality = 0.94: H GLN 82 + QE MET 83 OK 91 92 100 99 3.9-5.1 338/1648=75, 335/1649=59...(9) H GLU 85 + QE MET 83 OK 28 99 30 93 4.7-6.1 356/1648=66, 4.9/1636=42...(5) HE21 GLN 71 - QE MET 383 far 0 100 0 - 8.3-24.1 HE21 GLN 71 - QE MET 83 far 0 100 0 - 8.6-10.1 Violated in 0 structures by 0.00 A. Peak 1647 from c13no.peaks (8.04, 1.77, 15.66 ppm; 3.59 A): 2 out of 3 assignments used, quality = 0.97: H ARG 78 + QE MET 83 OK 86 87 100 99 2.0-3.7 1025=62, 1026/1645=48...(12) H LEU 84 + QE MET 83 OK 81 100 83 98 2.3-4.3 1078/8124=51...(10) H CYS 49 - QE MET 383 far 0 89 0 - 9.5-26.6 Violated in 0 structures by 0.00 A. Peak 1648 from c13no.peaks (8.26, 1.77, 15.66 ppm; 3.79 A): 1 out of 1 assignment used, quality = 0.93: H MET 83 + QE MET 83 OK 93 93 100 100 1.9-3.6 1070=81, 1068/3.3=52...(19) Violated in 0 structures by 0.00 A. Peak 1649 from c13no.peaks (8.71, 1.77, 15.66 ppm; 5.50 A increased from 4.70 A): 1 out of 2 assignments used, quality = 1.00: H GLU 81 + QE MET 83 OK 100 100 100 100 4.6-5.9 3.6/1639=94, 336/1648=73...(9) H GLU 81 - QE MET 383 far 0 100 0 - 9.5-19.9 Violated in 6 structures by 0.09 A. Peak 1650 from c13no.peaks (9.11, 1.77, 15.66 ppm; 5.07 A): 1 out of 1 assignment used, quality = 0.80: H LYS 80 + QE MET 83 OK 80 81 100 100 3.1-4.7 3.0/1639=95, 4.7/1649=46...(7) Violated in 0 structures by 0.00 A. Peak 1651 from c13no.peaks (7.19, 1.61, 18.28 ppm; 3.78 A): 0 out of 4 assignments used, quality = 0.00: HD1 TRP 72 - QB ALA 43 far 0 98 0 - 4.7-6.0 HZ PHE 47 - QB ALA 43 far 0 99 0 - 7.3-8.2 H LEU 86 - QB ALA 343 far 0 100 0 - 9.3-23.8 H LEU 86 - QB ALA 43 far 0 100 0 - 9.8-10.8 Violated in 20 structures by 1.56 A. Peak 1652 from c13no.peaks (7.35, 1.61, 18.28 ppm; 3.80 A): 1 out of 3 assignments used, quality = 0.94: H TRP 72 + QB ALA 43 OK 94 98 100 96 2.6-3.9 3.0/1632=53...(7) QE PHE 47 - QB ALA 43 far 0 93 0 - 5.8-6.6 HZ2 TRP 72 - QB ALA 43 far 0 97 0 - 6.8-8.4 Violated in 4 structures by 0.02 A. Peak 1653 from c13no.peaks (7.57, 1.61, 18.28 ppm; 4.77 A increased from 4.49 A): 1 out of 2 assignments used, quality = 0.65: H ARG 46 + QB ALA 43 OK 65 65 100 99 4.1-4.7 3.4/1627=73...(8) H LEU 87 - QB ALA 43 far 0 100 0 - 8.3-9.6 Violated in 0 structures by 0.00 A. Peak 1654 from c13no.peaks (7.86, 1.61, 18.28 ppm; 2.92 A): 1 out of 6 assignments used, quality = 0.99: H ALA 43 + QB ALA 43 OK 99 99 100 100 2.1-2.3 2.9=100 HE21 GLN 71 - QB ALA 43 far 5 100 5 - 3.4-5.1 H ALA 42 - QB ALA 43 far 0 97 0 - 4.2-4.6 H GLN 82 - QB ALA 343 far 0 92 0 - 5.6-25.5 H GLU 85 - QB ALA 343 far 0 99 0 - 7.7-23.0 H GLU 85 - QB ALA 43 far 0 99 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 1655 from c13no.peaks (8.44, 1.61, 18.28 ppm; 3.53 A): 1 out of 1 assignment used, quality = 0.97: H ARG 44 + QB ALA 43 OK 97 97 100 100 2.4-2.8 716=100, 121/2.9=54...(10) Violated in 0 structures by 0.00 A. Peak 1656 from c13no.peaks (6.91, 1.25, 18.25 ppm; 3.59 A): 3 out of 11 assignments used, quality = 1.00: HE22 GLN 59 + QB ALA 116 OK 100 100 100 100 1.4-3.4 856=83, 1.7/1658=57...(17) QD PHE 92 + QB ALA 116 OK 95 100 98 98 2.7-3.7 2.2/162=54, 2308/1618=39...(16) HZ PHE 92 + QB ALA 116 OK 75 76 100 98 1.2-2.3 176=57, 2.2/162=54...(12) H LEU 96 - QB ALA 416 lone 1 83 40 2 1.3-13.6 QD PHE 92 - QB ALA 416 far 0 100 0 - 4.4-9.8 HE22 GLN 59 - QB ALA 416 far 0 100 0 - 5.0-11.6 HZ PHE 92 - QB ALA 416 far 0 76 0 - 5.3-9.1 H PHE 50 - QB ALA 416 far 0 83 0 - 5.7-15.4 H LEU 96 - QB ALA 116 far 0 83 0 - 5.9-8.5 HE22 GLN 107 - QB ALA 116 far 0 92 0 - 8.2-10.0 H PHE 50 - QB ALA 116 far 0 83 0 - 10.0-12.5 Violated in 0 structures by 0.00 A. Peak 1657 from c13no.peaks (7.03, 1.25, 18.25 ppm; 4.23 A): 1 out of 6 assignments used, quality = 0.78: QE PHE 92 + QB ALA 116 OK 78 78 100 100 1.2-2.6 2.2/176=73, 162=71...(22) QE PHE 92 - QB ALA 416 far 14 78 18 - 4.2-8.4 QD PHE 50 - QB ALA 416 far 5 100 5 - 4.8-11.0 HD2 HIS 51 - QB ALA 416 far 5 97 5 - 3.9-13.9 QD PHE 50 - QB ALA 116 far 0 100 0 - 6.2-8.6 HD2 HIS 51 - QB ALA 116 far 0 97 0 - 7.5-12.4 Violated in 0 structures by 0.00 A. Peak 1658 from c13no.peaks (7.63, 1.25, 18.25 ppm; 4.17 A): 1 out of 11 assignments used, quality = 0.99: HE21 GLN 59 + QB ALA 116 OK 99 99 100 100 1.9-4.6 850=97, 1.7/856=84...(15) HE21 GLN 64 - QB ALA 416 far 7 68 10 - 1.5-14.5 H ALA 95 - QB ALA 416 lone 0 96 40 1 2.2-14.6 HE21 GLN 101 - QB ALA 416 lone 0 100 25 1 1.6-15.6 HE21 GLN 59 - QB ALA 416 far 0 99 0 - 5.1-12.7 H GLY 57 - QB ALA 416 far 0 97 0 - 6.5-12.8 H ALA 95 - QB ALA 116 far 0 96 0 - 6.6-7.8 H GLY 57 - QB ALA 116 far 0 97 0 - 6.6-9.4 HE21 GLN 101 - QB ALA 116 far 0 100 0 - 6.7-10.5 HE21 GLN 64 - QB ALA 116 far 0 68 0 - 7.1-9.8 H LEU 122 - QB ALA 116 far 0 85 0 - 7.6-8.3 Violated in 4 structures by 0.05 A. Peak 1659 from c13no.peaks (7.77, 1.25, 18.25 ppm; 3.16 A): 1 out of 8 assignments used, quality = 0.94: H ALA 117 + QB ALA 116 OK 94 95 100 100 2.2-2.9 1294=94, 533/2.9=48...(11) H GLY 94 - QB ALA 416 far 2 100 3 - 3.7-15.6 H ALA 61 - QB ALA 416 far 2 90 3 - 3.5-11.3 H ALA 61 - QB ALA 116 far 0 90 0 - 4.1-6.5 H GLY 94 - QB ALA 116 far 0 100 0 - 7.3-8.4 H GLU 90 - QB ALA 416 far 0 68 0 - 8.0-15.7 H GLU 90 - QB ALA 116 far 0 68 0 - 8.5-9.6 H ALA 117 - QB ALA 416 far 0 95 0 - 9.4-11.7 Violated in 0 structures by 0.00 A. Peak 1660 from c13no.peaks (7.91, 1.25, 18.25 ppm; 3.87 A): 0 out of 4 assignments used, quality = 0.00: H VAL 119 - QB ALA 116 far 12 100 13 - 4.4-5.1 H GLN 91 - QB ALA 416 far 0 96 0 - 6.2-14.8 H GLN 91 - QB ALA 116 far 0 96 0 - 7.8-9.1 H VAL 119 - QB ALA 416 far 0 100 0 - 9.5-13.0 Violated in 20 structures by 0.91 A. Peak 1661 from c13no.peaks (8.12, 1.25, 18.25 ppm; 5.50 A increased from 4.82 A): 2 out of 6 assignments used, quality = 1.00: H LEU 62 + QB ALA 116 OK 100 100 100 100 3.1-5.6 889/1619=91, 885/8139=87...(11) H LEU 93 + QB ALA 116 OK 24 85 40 70 4.7-6.5 1173/1618=43...(3) H LEU 62 - QB ALA 416 far 15 100 15 - 3.4-10.3 H GLN 64 - QB ALA 416 far 14 93 15 - 3.0-12.7 H GLN 64 - QB ALA 116 far 14 93 15 - 5.7-9.3 H LEU 93 - QB ALA 416 far 11 85 13 - 5.4-14.5 Violated in 0 structures by 0.00 A. Peak 1662 from c13no.peaks (8.51, 1.25, 18.25 ppm; 2.85 A): 2 out of 10 assignments used, quality = 0.99: H ALA 116 + QB ALA 116 OK 99 100 100 99 2.0-2.2 2.9=92, 533/1294=39...(13) H GLN 59 + QB ALA 116 OK 47 92 55 93 1.8-4.8 837/8137=26, 3.9/2138=24...(15) H GLN 59 - QB ALA 416 far 0 92 0 - 4.4-11.0 H GLN 101 - QB ALA 416 far 0 99 0 - 4.9-16.3 H GLN 101 - QB ALA 116 far 0 99 0 - 7.3-10.2 H LEU 89 - QB ALA 116 far 0 100 0 - 7.7-8.8 H LEU 68 - QB ALA 416 far 0 99 0 - 7.9-15.7 H ALA 116 - QB ALA 416 far 0 100 0 - 8.7-11.4 H LEU 89 - QB ALA 416 far 0 100 0 - 9.3-14.1 H LEU 68 - QB ALA 116 far 0 99 0 - 9.9-12.9 Violated in 0 structures by 0.00 A. Peak 1663 from c13no.peaks (8.93, 1.25, 18.25 ppm; 5.02 A increased from 4.73 A): 1 out of 5 assignments used, quality = 1.00: H GLU 113 + QB ALA 116 OK 100 100 100 100 3.9-5.0 1271=97, 2.9/1623=90...(13) H GLY 110 - QB ALA 116 far 0 96 0 - 6.7-8.5 H GLU 113 - QB ALA 416 far 0 100 0 - 9.0-12.0 H VAL 88 - QB ALA 116 far 0 60 0 - 9.1-10.5 H VAL 88 - QB ALA 416 far 0 60 0 - 9.7-15.0 Violated in 0 structures by 0.00 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 13 76 18 - 3.0-5.9 QE TYR 52 - QB ALA 361 far 2 76 3 - 2.5-8.5 Violated in 18 structures by 1.27 A. Peak 1665 from c13no.peaks (6.84, 1.89, 19.36 ppm; 3.74 A increased from 3.33 A): 1 out of 2 assignments used, quality = 0.80: QD TYR 52 + QB ALA 61 OK 80 81 100 99 1.6-4.3 244=77, 2.1/1602=42...(11) QD TYR 52 - QB ALA 361 far 4 81 5 - 2.2-8.7 Violated in 2 structures by 0.04 A. Peak 1666 from c13no.peaks (7.04, 1.89, 19.36 ppm; 3.78 A increased from 3.55 A): 2 out of 6 assignments used, quality = 0.97: QE PHE 92 + QB ALA 61 OK 84 100 88 96 2.3-4.6 158=43, 187/882=36...(18) QD PHE 50 + QB ALA 61 OK 78 78 100 99 1.8-3.9 2.2/266=76, 277=68...(14) HD2 HIS 51 - QB ALA 361 far 7 98 8 - 3.7-14.1 HD2 HIS 51 - QB ALA 61 lone 4 98 25 17 2.3-7.1 2089/1607=16 QD PHE 50 - QB ALA 361 far 2 78 3 - 3.7-11.0 QE PHE 92 - QB ALA 361 far 0 100 0 - 5.1-6.7 Violated in 1 structures by 0.01 A. Peak 1667 from c13no.peaks (7.32, 1.89, 19.36 ppm; 3.46 A): 1 out of 2 assignments used, quality = 0.67: QE PHE 50 + QB ALA 61 OK 67 68 100 98 1.5-2.8 266=65, 2.2/277=53...(12) QE PHE 50 - QB ALA 361 far 2 68 3 - 2.8-9.7 Violated in 2 structures by 0.02 A. Peak 1668 from c13no.peaks (7.37, 1.89, 19.36 ppm; 3.53 A): 0 out of 7 assignments used, quality = 0.00: QE PHE 47 - QB ALA 61 far 0 100 0 - 5.2-7.9 H GLU 67 - QB ALA 361 far 0 93 0 - 6.2-13.9 H GLU 67 - QB ALA 61 far 0 93 0 - 6.9-8.9 QE PHE 47 - QB ALA 361 far 0 100 0 - 7.7-13.3 H ILE 100 - QB ALA 61 far 0 96 0 - 7.7-10.8 H ILE 100 - QB ALA 361 far 0 96 0 - 9.6-15.2 H ARG 103 - QB ALA 61 far 0 89 0 - 9.7-13.0 Violated in 20 structures by 2.04 A. Peak 1669 from c13no.peaks (7.81, 1.89, 19.36 ppm; 3.00 A): 1 out of 8 assignments used, quality = 0.89: H ALA 61 + QB ALA 61 OK 89 89 100 100 2.0-2.3 2.9=100 H ALA 61 - QB ALA 361 far 2 89 3 - 2.6-8.6 H GLU 114 - QB ALA 61 far 0 76 0 - 7.5-10.7 H LEU 118 - QB ALA 61 far 0 65 0 - 8.2-11.0 H LEU 118 - QB ALA 361 far 0 65 0 - 8.6-13.7 H GLU 114 - QB ALA 361 far 0 76 0 - 9.2-12.6 H ARG 123 - QB ALA 61 far 0 100 0 - 9.6-12.7 H ARG 123 - QB ALA 361 far 0 100 0 - 9.9-15.9 Violated in 0 structures by 0.00 A. Peak 1670 from c13no.peaks (8.12, 1.89, 19.36 ppm; 3.26 A): 1 out of 6 assignments used, quality = 1.00: H LEU 62 + QB ALA 61 OK 100 100 100 100 2.1-2.8 882=99, 177/2.9=54...(18) H LEU 62 - QB ALA 361 far 5 100 5 - 2.0-8.5 H GLN 64 - QB ALA 361 far 5 100 5 - 3.4-10.4 H GLN 64 - QB ALA 61 far 2 100 3 - 3.8-5.4 H LEU 93 - QB ALA 61 far 0 98 0 - 3.9-8.3 H LEU 93 - QB ALA 361 far 0 98 0 - 7.3-12.3 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 5 assignments used, quality = 0.94: H GLU 60 + QB ALA 61 OK 94 95 100 100 4.0-4.7 172/2.9=87, 175/882=63...(8) H GLU 60 - QB ALA 361 lone 4 95 33 12 3.1-8.9 4.7/1672=6, 3.6/1604=6 H CYS 69 - QB ALA 61 far 0 100 0 - 8.0-10.7 H CYS 69 - QB ALA 361 far 0 100 0 - 9.0-16.5 H GLN 105 - QB ALA 61 far 0 93 0 - 9.3-13.1 Violated in 0 structures by 0.00 A. Peak 1672 from c13no.peaks (8.47, 1.89, 19.36 ppm; 5.40 A increased from 4.32 A): 2 out of 6 assignments used, quality = 0.90: H GLN 59 + QB ALA 61 OK 83 83 100 100 4.2-5.4 3.6/1605=83, 162/2.9=67...(11) H GLU 53 + QB ALA 61 OK 42 78 55 97 1.3-7.0 4.7/244=78, 4.0/1602=65...(4) H GLN 59 - QB ALA 361 poor 20 83 48 50 3.6-9.4 77/266=32, 8308/1596=13...(7) H GLU 53 - QB ALA 361 far 4 78 5 - 1.7-11.9 H GLN 101 - QB ALA 61 far 0 65 0 - 6.7-10.3 H GLN 101 - QB ALA 361 far 0 65 0 - 9.8-14.6 Violated in 0 structures by 0.00 A. Peak 1673 from c13no.peaks (6.92, 0.90, 19.22 ppm; 4.64 A): 1 out of 7 assignments used, quality = 0.59: H LEU 96 + QG2 ILE 100 OK 59 98 60 100 4.0-5.3 4.5/1609=67...(14) QD PHE 92 - QG2 ILE 100 far 15 99 15 - 3.9-6.9 HE22 GLN 59 - QG2 ILE 100 far 12 96 13 - 4.6-9.5 HE22 GLN 59 - QG2 ILE 400 poor 10 96 23 47 4.0-15.4 1.7/851=31, 3487/3.2=10...(7) HE22 GLN 107 - QG2 ILE 100 far 2 68 3 - 5.2-6.6 H LEU 96 - QG2 ILE 400 far 0 98 0 - 6.6-13.3 QD PHE 92 - QG2 ILE 400 far 0 99 0 - 7.1-12.0 Violated in 8 structures by 0.09 A. Peak 1674 from c13no.peaks (7.37, 0.90, 19.22 ppm; 3.85 A): 2 out of 3 assignments used, quality = 0.97: H ILE 100 + QG2 ILE 100 OK 96 96 100 100 3.6-3.8 4.0=90, 3495/2.1=72...(21) H ARG 103 + QG2 ILE 100 OK 41 89 58 80 4.2-4.7 486/1676=46, 3496/3.2=26...(9) H ILE 100 - QG2 ILE 400 far 0 96 0 - 8.9-15.2 Violated in 0 structures by 0.00 A. Peak 1675 from c13no.peaks (7.64, 0.90, 19.22 ppm; 5.50 A increased from 4.99 A): 2 out of 11 assignments used, quality = 0.97: HE21 GLN 101 + QG2 ILE 100 OK 89 89 100 100 3.9-5.8 1201/1609=72...(14) H LEU 122 + QG2 ILE 100 OK 71 99 98 74 2.8-5.8 616/3946=46...(4) HE21 GLN 59 - QG2 ILE 400 poor 19 83 40 58 2.5-16.1 851=36, 1.7/1673=14...(7) HE21 GLN 59 - QG2 ILE 100 poor 17 83 20 - 4.6-9.3 H GLY 57 - QG2 ILE 400 far 6 78 8 - 4.7-14.2 H ALA 95 - QG2 ILE 100 far 6 73 8 - 5.9-7.3 H GLY 57 - QG2 ILE 100 far 0 78 0 - 6.1-9.2 HE21 GLN 101 - QG2 ILE 400 far 0 89 0 - 7.1-14.6 HE21 GLN 64 - QG2 ILE 400 far 0 93 0 - 7.3-17.5 H ALA 95 - QG2 ILE 400 far 0 73 0 - 7.5-13.7 HE21 GLN 64 - QG2 ILE 100 far 0 93 0 - 9.1-13.6 Violated in 0 structures by 0.00 A. Peak 1676 from c13no.peaks (7.97, 0.90, 19.22 ppm; 4.41 A): 1 out of 6 assignments used, quality = 0.92: H VAL 104 + QG2 ILE 100 OK 92 99 100 93 3.1-3.9 725/1609=56, 737/1617=56...(9) H GLY 121 - QG2 ILE 100 far 15 99 15 - 4.3-6.5 H ARG 124 - QG2 ILE 100 far 6 63 10 - 3.9-7.8 H ALA 115 - QG2 ILE 100 far 0 65 0 - 6.4-9.6 H ALA 115 - QG2 ILE 400 far 0 65 0 - 8.3-17.2 H GLY 121 - QG2 ILE 400 far 0 99 0 - 8.4-16.6 Violated in 0 structures by 0.00 A. Peak 1677 from c13no.peaks (8.51, 0.90, 19.22 ppm; 3.91 A): 1 out of 8 assignments used, quality = 0.95: H GLN 101 + QG2 ILE 100 OK 95 95 100 100 2.8-3.6 4.4=71, 3494/2.1=70...(20) H GLN 59 - QG2 ILE 400 far 2 83 3 - 4.2-14.9 H GLN 59 - QG2 ILE 100 far 0 83 0 - 4.6-8.2 H ALA 116 - QG2 ILE 100 far 0 100 0 - 5.0-8.3 H ALA 116 - QG2 ILE 400 far 0 100 0 - 7.7-15.2 H GLY 127 - QG2 ILE 100 far 0 83 0 - 8.0-14.7 H LEU 89 - QG2 ILE 400 far 0 100 0 - 8.5-18.4 H GLN 101 - QG2 ILE 400 far 0 95 0 - 9.2-15.2 Violated in 0 structures by 0.00 A. Peak 1678 from c13no.peaks (0.28, 1.41, 18.89 ppm; 4.41 A): 1 out of 3 assignments used, quality = 0.22: QD2 LEU 62 + QB ALA 115 OK 22 100 23 97 4.3-5.7 8208/4.6=55...(6) QD2 LEU 62 - QB ALA 415 far 0 100 0 - 6.9-9.5 QD1 LEU 73 - QB ALA 115 far 0 100 0 - 9.5-12.1 Violated in 20 structures by 1.14 A. Peak 1679 from c13no.peaks (0.52, 1.41, 18.89 ppm; 4.45 A increased from 3.96 A): 1 out of 2 assignments used, quality = 0.77: QD1 LEU 96 + QB ALA 115 OK 77 81 100 96 2.2-4.8 165/1688=54, 3320=53...(11) QD1 LEU 96 - QB ALA 415 far 0 81 0 - 7.1-12.8 Violated in 3 structures by 0.03 A. Peak 1680 from c13no.peaks (0.76, 1.41, 18.89 ppm; 2.89 A): 1 out of 6 assignments used, quality = 0.21: QD2 LEU 89 + QB ALA 115 OK 21 65 48 68 1.8-4.8 1287/2.9=34...(7) QD1 LEU 65 - QB ALA 115 far 0 97 0 - 4.2-6.8 QD2 LEU 89 - QB ALA 415 far 0 65 0 - 7.2-13.1 QD1 LEU 87 - QB ALA 115 far 0 71 0 - 7.6-10.7 QD1 LEU 65 - QB ALA 415 far 0 97 0 - 8.0-11.8 QD1 LEU 84 - QB ALA 115 far 0 71 0 - 9.9-12.4 Violated in 12 structures by 1.03 A. Peak 1681 from c13no.peaks (0.89, 1.41, 18.89 ppm; 3.55 A increased from 3.16 A): 2 out of 17 assignments used, quality = 0.61: QD2 LEU 118 + QB ALA 115 OK 38 81 48 99 2.8-4.6 3937/2.1=49, ~3942=40...(21) QQG VAL 104 + QB ALA 115 OK 37 78 93 51 1.4-3.4 3580/1688=22...(6) QG2 ILE 100 - QB ALA 115 far 5 99 5 - 3.9-6.9 QG1 VAL 88 - QB ALA 115 far 0 95 0 - 4.4-6.7 HB3 LEU 96 - QB ALA 115 far 0 68 0 - 4.9-8.6 QD1 LEU 122 - QB ALA 115 far 0 71 0 - 5.3-7.2 QD1 ILE 100 - QB ALA 115 far 0 93 0 - 5.8-8.6 QD1 ILE 100 - QB ALA 415 far 0 93 0 - 5.9-13.9 QQG VAL 104 - QB ALA 415 far 0 78 0 - 7.0-12.8 QD2 LEU 122 - QB ALA 115 far 0 68 0 - 7.3-9.2 HB3 LEU 96 - QB ALA 415 far 0 68 0 - 7.4-16.3 QG2 ILE 100 - QB ALA 415 far 0 99 0 - 8.2-13.9 QG1 VAL 88 - QB ALA 415 far 0 95 0 - 8.2-11.4 QD2 LEU 122 - QB ALA 415 far 0 68 0 - 8.3-17.6 QD2 LEU 86 - QB ALA 115 far 0 100 0 - 8.3-11.6 QD2 LEU 118 - QB ALA 415 far 0 81 0 - 9.1-15.4 QD1 LEU 122 - QB ALA 415 far 0 71 0 - 9.1-15.8 Violated in 0 structures by 0.00 A. Peak 1682 from c13no.peaks (1.75, 1.41, 18.89 ppm; 3.62 A): 1 out of 13 assignments used, quality = 1.00: HG3 PRO 109 + QB ALA 115 OK 100 100 100 100 1.8-2.6 2.3/3686=56, 3887/2.1=56...(18) HG LEU 89 - QB ALA 115 far 7 89 8 - 4.0-7.4 HB2 LEU 62 - QB ALA 115 far 5 100 5 - 4.1-9.5 HG3 ARG 103 - QB ALA 115 far 0 100 0 - 5.4-11.0 HB2 LEU 62 - QB ALA 415 far 0 100 0 - 6.9-13.4 HB2 ARG 108 - QB ALA 115 far 0 92 0 - 7.2-8.1 QD LYS 80 - QB ALA 415 far 0 99 0 - 7.9-18.5 QB LEU 84 - QB ALA 115 far 0 99 0 - 8.1-11.1 HG3 ARG 123 - QB ALA 115 far 0 100 0 - 8.3-11.0 HG LEU 89 - QB ALA 415 far 0 89 0 - 8.5-16.6 QD LYS 80 - QB ALA 115 far 0 99 0 - 9.5-14.6 HB2 LEU 86 - QB ALA 115 far 0 90 0 - 9.7-13.0 QB LEU 84 - QB ALA 415 far 0 99 0 - 9.9-16.0 Violated in 0 structures by 0.00 A. Peak 1683 from c13no.peaks (1.91, 1.41, 18.89 ppm; 3.49 A): 3 out of 15 assignments used, quality = 0.92: HB3 PRO 109 + QB ALA 115 OK 73 73 100 100 1.7-3.0 2.3/1682=60, 1283/2.9=53...(17) HG LEU 118 + QB ALA 115 OK 60 73 85 96 3.1-4.0 3888/2.1=46, ~3942=38...(13) HB2 LEU 93 + QB ALA 115 OK 21 83 43 60 2.8-5.0 3.1/3253=17, 3.0/1684=16...(7) HB3 GLU 113 - QB ALA 415 far 2 99 3 - 4.0-16.9 HB3 PRO 112 - QB ALA 115 far 0 100 0 - 4.2-5.1 QB ALA 61 - QB ALA 115 far 0 89 0 - 4.6-8.0 HB3 ARG 103 - QB ALA 115 far 0 99 0 - 5.1-10.6 HB2 LEU 93 - QB ALA 415 far 0 83 0 - 5.8-17.7 HB3 GLU 113 - QB ALA 115 far 0 99 0 - 5.9-7.2 HB3 GLU 81 - QB ALA 415 far 0 60 0 - 6.8-20.6 HB3 GLU 81 - QB ALA 115 far 0 60 0 - 7.2-14.0 HB3 PRO 112 - QB ALA 415 far 0 100 0 - 7.7-11.9 HG LEU 122 - QB ALA 115 far 0 73 0 - 7.7-9.5 QB ALA 61 - QB ALA 415 far 0 89 0 - 8.1-10.9 HB3 GLU 125 - QB ALA 415 far 0 71 0 - 8.5-22.7 Violated in 0 structures by 0.00 A. Peak 1684 from c13no.peaks (1.99, 1.41, 18.89 ppm; 3.50 A): 2 out of 16 assignments used, quality = 1.00: HB2 PRO 109 + QB ALA 115 OK 100 100 100 100 2.6-3.4 2.3/1682=61, 1.8/3686=58...(18) HG LEU 93 + QB ALA 115 OK 51 100 68 76 1.8-5.5 2.1/3253=22, ~3299=21...(8) HB VAL 104 - QB ALA 115 poor 15 60 60 42 1.6-5.9 1.9/1681=34, 3589/3320=11 HB2 ARG 103 - QB ALA 115 far 0 100 0 - 4.2-9.6 HB2 GLU 113 - QB ALA 415 far 0 78 0 - 5.1-16.8 HB3 GLU 60 - QB ALA 415 far 0 97 0 - 5.3-16.3 HB2 GLU 113 - QB ALA 115 far 0 78 0 - 5.9-6.4 HG LEU 93 - QB ALA 415 far 0 100 0 - 6.5-17.8 HB2 GLU 81 - QB ALA 415 far 0 85 0 - 6.7-20.7 QB GLU 54 - QB ALA 415 far 0 76 0 - 7.0-15.6 HB2 GLU 81 - QB ALA 115 far 0 85 0 - 7.0-13.7 HB3 PRO 98 - QB ALA 415 far 0 99 0 - 7.3-22.6 QB ARG 123 - QB ALA 415 far 0 81 0 - 8.8-16.7 QB ARG 123 - QB ALA 115 far 0 81 0 - 9.2-11.3 QB GLU 54 - QB ALA 115 far 0 76 0 - 9.6-13.3 HB3 PRO 98 - QB ALA 115 far 0 99 0 - 10.0-13.5 Violated in 0 structures by 0.00 A. Peak 1685 from c13no.peaks (2.12, 1.41, 18.89 ppm; 3.47 A): 2 out of 22 assignments used, quality = 0.99: HG2 PRO 109 + QB ALA 115 OK 96 97 100 100 1.5-2.7 1.8/1682=68, 2.3/3686=51...(16) QB GLU 114 + QB ALA 115 OK 82 100 85 96 3.6-4.2 3859/2.9=52, 3860/982=28...(14) HB2 PRO 112 - QB ALA 115 far 2 85 3 - 4.0-5.4 HB2 LEU 118 - QB ALA 115 far 0 100 0 - 4.2-6.1 QB GLN 105 - QB ALA 115 far 0 78 0 - 4.5-7.3 QB GLN 59 - QB ALA 415 far 0 99 0 - 4.7-15.0 QG GLU 90 - QB ALA 115 far 0 76 0 - 5.3-7.9 QB GLN 59 - QB ALA 115 far 0 99 0 - 5.6-8.9 HG3 PRO 97 - QB ALA 415 far 0 89 0 - 5.8-18.5 HG3 PRO 98 - QB ALA 415 far 0 92 0 - 6.2-22.7 HB2 PRO 112 - QB ALA 415 far 0 85 0 - 6.2-12.3 QB GLU 85 - QB ALA 115 far 0 99 0 - 6.3-8.8 HB2 GLU 60 - QB ALA 415 far 0 98 0 - 6.7-15.6 HB3 GLN 64 - QB ALA 415 far 0 73 0 - 7.4-17.4 QB GLU 67 - QB ALA 415 far 0 100 0 - 7.7-15.7 QG GLU 90 - QB ALA 415 far 0 76 0 - 7.7-17.9 QB GLN 105 - QB ALA 415 far 0 78 0 - 7.8-19.1 QB GLU 114 - QB ALA 415 far 0 100 0 - 8.2-16.3 QB GLU 85 - QB ALA 415 far 0 99 0 - 8.7-15.6 HG3 PRO 97 - QB ALA 115 far 0 89 0 - 8.9-12.5 HB2 GLU 60 - QB ALA 115 far 0 98 0 - 9.0-12.0 HB3 GLN 64 - QB ALA 115 far 0 73 0 - 9.3-13.7 Violated in 0 structures by 0.00 A. Peak 1686 from c13no.peaks (3.65, 1.41, 18.89 ppm; 4.43 A): 1 out of 1 assignment used, quality = 0.93: HD2 PRO 109 + QB ALA 115 OK 93 93 100 100 3.3-4.5 2.3/1682=87, 3.0/3686=70...(17) Violated in 6 structures by 0.08 A. Peak 1687 from c13no.peaks (6.92, 1.41, 18.89 ppm; 3.62 A): 1 out of 9 assignments used, quality = 0.91: QD PHE 92 + QB ALA 115 OK 91 100 93 98 1.8-3.5 2.2/1688=59, 145=57...(16) H LEU 96 - QB ALA 115 far 0 95 0 - 4.4-8.4 HE22 GLN 107 - QB ALA 115 far 0 78 0 - 4.7-7.4 HE22 GLN 59 - QB ALA 115 far 0 99 0 - 5.2-8.1 H LEU 96 - QB ALA 415 far 0 95 0 - 5.2-16.0 HE22 GLN 59 - QB ALA 415 far 0 99 0 - 6.3-15.9 H PHE 50 - QB ALA 415 far 0 65 0 - 6.5-19.1 QD PHE 92 - QB ALA 415 far 0 100 0 - 7.8-11.4 H PHE 50 - QB ALA 115 far 0 65 0 - 9.6-12.4 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): 1 out of 6 assignments used, quality = 0.95: QE PHE 92 + QB ALA 115 OK 95 100 95 100 1.9-3.8 2.2/1687=76, 180=57...(12) HD2 HIS 51 - QB ALA 415 far 0 96 0 - 5.7-17.1 QD PHE 50 - QB ALA 415 far 0 71 0 - 6.9-14.1 QD PHE 50 - QB ALA 115 far 0 71 0 - 7.0-10.3 QE PHE 92 - QB ALA 415 far 0 100 0 - 7.8-10.4 HD2 HIS 51 - QB ALA 115 far 0 96 0 - 8.4-13.0 Violated in 0 structures by 0.00 A. Peak 1689 from c13no.peaks (7.82, 1.41, 18.89 ppm; 4.24 A increased from 3.99 A): 2 out of 7 assignments used, quality = 0.97: H GLU 114 + QB ALA 115 OK 96 97 100 99 3.7-4.3 534/2.9=80, 1279/1680=44...(13) H LEU 118 + QB ALA 115 OK 35 92 50 76 4.3-5.0 3895/2.1=53, 4.8/1681=24...(6) H ALA 61 - QB ALA 115 far 0 60 0 - 7.0-10.0 H GLU 114 - QB ALA 415 far 0 97 0 - 7.3-16.5 H ARG 123 - QB ALA 115 far 0 93 0 - 7.8-10.5 H ALA 61 - QB ALA 415 far 0 60 0 - 8.3-13.9 H LEU 118 - QB ALA 415 far 0 92 0 - 9.9-17.6 Violated in 0 structures by 0.00 A. Peak 1690 from c13no.peaks (7.96, 1.41, 18.89 ppm; 3.07 A): 1 out of 4 assignments used, quality = 0.99: H ALA 115 + QB ALA 115 OK 99 99 100 100 2.1-2.3 2.9=100 H VAL 104 - QB ALA 115 far 2 97 3 - 3.5-7.8 H GLY 121 - QB ALA 115 far 0 97 0 - 7.7-8.7 H ALA 115 - QB ALA 415 far 0 99 0 - 8.5-15.6 Violated in 0 structures by 0.00 A. Peak 1691 from c13no.peaks (8.50, 1.41, 18.89 ppm; 3.39 A): 1 out of 7 assignments used, quality = 1.00: H ALA 116 + QB ALA 115 OK 100 100 100 100 2.3-2.8 982=100, 565/2.9=57...(11) H LEU 89 - QB ALA 115 far 0 100 0 - 5.1-8.1 H GLN 59 - QB ALA 115 far 0 95 0 - 5.9-9.1 H GLN 101 - QB ALA 115 far 0 99 0 - 6.1-9.1 H GLN 59 - QB ALA 415 far 0 95 0 - 7.6-15.4 H ALA 116 - QB ALA 415 far 0 100 0 - 8.1-14.8 H GLN 101 - QB ALA 415 far 0 99 0 - 8.8-18.7 Violated in 0 structures by 0.00 A. Peak 1692 from c13no.peaks (8.94, 1.41, 18.89 ppm; 4.96 A): 2 out of 4 assignments used, quality = 1.00: H GLU 113 + QB ALA 115 OK 99 99 100 100 4.2-5.1 543/2.9=75, 1270=64...(10) H GLY 110 + QB ALA 115 OK 89 90 100 99 1.9-4.1 4.1/3686=67, 537/1263=61...(10) H GLU 113 - QB ALA 415 far 0 99 0 - 6.3-15.0 H VAL 88 - QB ALA 115 far 0 71 0 - 7.1-10.1 Violated in 0 structures by 0.00 A. Peak 1693 from c13no.peaks (8.51, 1.52, 18.31 ppm; 4.53 A increased from 3.81 A): 1 out of 17 assignments used, quality = 0.99: H ALA 116 + QB ALA 117 OK 99 100 100 100 3.9-4.4 533/1695=92, 983=53...(9) H GLN 59 - QB ALA 117 poor 18 81 23 - 4.2-8.8 H GLN 59 - QB ALA 63 poor 11 45 25 - 4.3-7.8 H ALA 116 - QB ALA 363 far 9 63 15 - 2.1-14.5 H GLN 59 - QB ALA 363 far 3 45 8 - 3.8-12.2 H GLN 101 - QB ALA 417 lone 0 93 25 1 3.5-20.7 H ALA 116 - QB ALA 63 far 0 63 0 - 5.8-11.7 H LEU 68 - QB ALA 63 far 0 64 0 - 5.9-7.7 H LEU 68 - QB ALA 417 far 0 100 0 - 6.2-20.0 H LEU 89 - QB ALA 363 far 0 64 0 - 6.5-13.9 H LEU 68 - QB ALA 363 far 0 64 0 - 7.1-14.9 H GLN 59 - QB ALA 417 far 0 81 0 - 7.9-14.7 H LEU 89 - QB ALA 63 far 0 64 0 - 8.1-10.4 H LEU 89 - QB ALA 417 far 0 100 0 - 8.4-18.4 H GLY 127 - QB ALA 117 far 0 81 0 - 8.7-18.8 H ALA 116 - QB ALA 417 far 0 100 0 - 9.8-16.2 H LEU 89 - QB ALA 117 far 0 100 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 1694 from c13no.peaks (7.84, 1.52, 18.31 ppm; 2.96 A): 1 out of 12 assignments used, quality = 0.87: H LEU 118 + QB ALA 117 OK 87 97 100 90 1.9-2.9 1304=79, 574/1695=52 H GLU 114 - QB ALA 363 far 1 55 3 - 3.5-15.3 H LEU 118 - QB ALA 363 far 0 59 0 - 3.6-17.3 H GLU 114 - QB ALA 117 far 0 93 0 - 4.1-5.2 H GLU 114 - QB ALA 63 far 0 55 0 - 6.3-13.0 H LEU 118 - QB ALA 63 far 0 59 0 - 7.2-14.7 HE21 GLN 71 - QB ALA 417 far 0 83 0 - 7.4-23.2 H GLU 85 - QB ALA 363 far 0 31 0 - 7.7-17.2 HE21 GLN 71 - QB ALA 63 far 0 46 0 - 8.1-10.3 H GLU 85 - QB ALA 63 far 0 31 0 - 8.9-10.9 HE21 GLN 71 - QB ALA 363 far 0 46 0 - 9.4-18.5 H GLN 82 - QB ALA 363 far 0 62 0 - 9.5-18.3 Violated in 0 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 2.0-2.2 1296=91, 574/1694=35...(6) H ALA 117 - QB ALA 363 far 5 63 8 - 1.6-15.3 H ALA 61 - QB ALA 363 far 2 40 5 - 1.6-9.1 H GLY 94 - QB ALA 417 far 0 97 0 - 3.6-20.4 H ALA 61 - QB ALA 63 far 0 40 0 - 4.0-5.1 H ALA 117 - QB ALA 63 far 0 63 0 - 5.1-12.8 H GLU 90 - QB ALA 417 far 0 87 0 - 6.2-20.4 H ALA 61 - QB ALA 417 far 0 73 0 - 6.3-14.5 H GLU 90 - QB ALA 363 far 0 49 0 - 7.1-15.3 H ALA 61 - QB ALA 117 far 0 73 0 - 7.3-11.3 H GLY 94 - QB ALA 363 far 0 59 0 - 7.3-16.9 H GLY 94 - QB ALA 63 far 0 59 0 - 9.8-12.8 H GLU 90 - QB ALA 63 far 0 49 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 1696 from c13no.peaks (3.82, 1.55, 18.36 ppm; 5.05 A increased from 4.25 A): 2 out of 41 assignments used, quality = 0.57: HA GLU 113 + QB ALA 117 OK 45 49 98 93 3.3-5.3 575/2.9=72, 1623/4.4=71 HA GLU 113 + QB ALA 63 OK 22 87 40 63 3.8-11.2 3.9/3841=61, 391/2.9=4 HA GLU 113 - QB ALA 363 far 13 87 15 - 1.7-13.1 HD3 PRO 98 - QB ALA 417 poor 12 48 25 - 1.1-22.7 HA GLU 54 - QB ALA 363 far 9 92 10 - 3.0-14.8 HD2 PRO 97 - QB ALA 417 far 8 64 13 - 4.1-18.2 HA3 GLY 94 - QB ALA 417 far 5 33 15 - 1.8-21.8 HD3 PRO 58 - QB ALA 117 far 3 64 5 - 5.2-9.2 HD3 PRO 58 - QB ALA 363 far 2 100 3 - 4.8-13.8 HD3 PRO 112 - QB ALA 363 far 2 97 3 - 4.8-12.7 HA GLU 54 - QB ALA 417 far 1 54 3 - 4.6-15.8 HA ARG 48 - QB ALA 363 lone 0 87 28 1 1.5-16.4 HA VAL 104 - QB ALA 117 far 0 48 0 - 6.2-8.0 HA ARG 66 - QB ALA 63 far 0 90 0 - 6.3-7.4 HD3 PRO 58 - QB ALA 63 far 0 100 0 - 6.4-10.3 HD3 PRO 58 - QB ALA 417 far 0 64 0 - 6.5-15.3 HD2 PRO 97 - QB ALA 363 far 0 100 0 - 6.7-17.5 HA GLU 81 - QB ALA 363 far 0 89 0 - 6.8-15.6 HD3 PRO 112 - QB ALA 417 far 0 59 0 - 7.2-16.7 HA3 GLY 94 - QB ALA 363 far 0 63 0 - 7.5-18.1 HA ARG 66 - QB ALA 363 far 0 90 0 - 7.7-14.9 HA GLU 81 - QB ALA 63 far 0 89 0 - 7.7-10.3 HA ARG 66 - QB ALA 417 far 0 52 0 - 7.8-19.1 HA VAL 104 - QB ALA 417 far 0 48 0 - 7.9-21.4 HA GLU 54 - QB ALA 63 far 0 92 0 - 8.0-12.8 HD3 PRO 112 - QB ALA 63 far 0 97 0 - 8.1-10.5 QA GLY 128 - QB ALA 117 far 0 43 0 - 8.3-18.6 HA VAL 104 - QB ALA 363 far 0 85 0 - 8.3-20.7 HD3 PRO 112 - QB ALA 117 far 0 59 0 - 8.4-9.2 HA2 GLY 110 - QB ALA 117 far 0 64 0 - 8.5-9.9 HA GLU 81 - QB ALA 117 far 0 51 0 - 8.6-15.9 HA ARG 48 - QB ALA 417 far 0 49 0 - 8.9-21.4 HA2 GLY 110 - QB ALA 363 far 0 100 0 - 8.9-18.7 HA GLU 54 - QB ALA 117 far 0 54 0 - 9.0-13.7 HD2 PRO 126 - QB ALA 117 far 0 62 0 - 9.4-16.9 HA LYS 80 - QB ALA 63 far 0 68 0 - 9.5-11.7 HA LYS 80 - QB ALA 363 far 0 68 0 - 9.5-18.2 HA2 GLY 110 - QB ALA 417 far 0 64 0 - 9.7-22.2 HA ARG 48 - QB ALA 63 far 0 87 0 - 9.8-11.9 HD2 PRO 97 - QB ALA 63 far 0 100 0 - 9.9-13.5 HD2 PRO 97 - QB ALA 117 far 0 64 0 - 10.0-13.1 Violated in 1 structures by 0.01 A. Peak 1697 from c13no.peaks (8.13, 1.55, 18.36 ppm; 2.97 A): 1 out of 15 assignments used, quality = 0.98: H GLN 64 + QB ALA 63 OK 98 99 100 98 1.6-2.9 911=88, 180/2.9=44...(10) HE1 HIS 51 - QB ALA 363 far 4 76 5 - 3.1-17.2 H GLN 64 - QB ALA 417 far 3 62 5 - 2.8-15.9 H GLN 64 - QB ALA 363 far 2 99 3 - 2.7-11.4 H LEU 62 - QB ALA 363 far 2 92 3 - 3.0-8.5 H LEU 62 - QB ALA 63 far 0 92 0 - 3.8-4.8 H LEU 93 - QB ALA 417 far 0 64 0 - 6.1-19.4 H LEU 62 - QB ALA 417 far 0 54 0 - 6.5-12.7 H LEU 62 - QB ALA 117 far 0 54 0 - 7.2-10.3 H LEU 93 - QB ALA 63 far 0 100 0 - 7.4-12.0 H LEU 45 - QB ALA 363 far 0 73 0 - 7.6-19.5 H LEU 93 - QB ALA 363 far 0 100 0 - 7.7-16.0 HE1 HIS 51 - QB ALA 63 far 0 76 0 - 7.8-13.5 H LEU 93 - QB ALA 117 far 0 64 0 - 8.4-9.8 H GLN 64 - QB ALA 117 far 0 62 0 - 8.6-14.0 Violated in 0 structures by 0.00 A. Peak 1698 from c13no.peaks (8.65, 1.55, 18.36 ppm; 4.75 A increased from 4.00 A): 2 out of 9 assignments used, quality = 0.91: H LEU 65 + QB ALA 63 OK 80 81 100 100 3.7-4.7 181/1697=89, 934=75...(6) H ARG 66 + QB ALA 63 OK 53 68 90 87 4.5-5.4 2319/2.1=62, 4.6/934=47...(4) H LEU 65 - QB ALA 417 far 2 45 5 - 4.8-16.1 H LEU 65 - QB ALA 363 far 2 81 3 - 4.1-11.2 H ARG 66 - QB ALA 417 far 0 36 0 - 6.1-17.3 H ARG 66 - QB ALA 363 far 0 68 0 - 6.1-12.8 HE ARG 44 - QB ALA 363 far 0 89 0 - 8.3-21.0 H ARG 66 - QB ALA 117 far 0 36 0 - 9.1-14.5 H LEU 65 - QB ALA 117 far 0 45 0 - 9.5-13.9 Violated in 0 structures by 0.00 A. Peak 1699 from c13no.peaks (7.75, 1.55, 18.36 ppm; 2.64 A): 2 out of 16 assignments used, quality = 0.84: H ALA 63 + QB ALA 63 OK 65 73 100 88 2.0-2.4 2.9=73, 180/1697=30...(6) H ALA 117 + QB ALA 117 OK 54 61 100 88 2.0-2.2 2.9=73, 574/3.7=27...(6) H ALA 117 - QB ALA 363 far 7 99 8 - 1.6-15.3 H ALA 63 - QB ALA 363 far 2 73 3 - 3.0-9.6 H HIS 51 - QB ALA 363 far 0 65 0 - 3.4-13.5 H GLY 94 - QB ALA 417 far 0 41 0 - 3.6-20.4 H ALA 63 - QB ALA 417 far 0 40 0 - 4.2-14.4 H ALA 117 - QB ALA 63 far 0 99 0 - 5.1-12.8 H GLU 90 - QB ALA 417 far 0 63 0 - 6.2-20.4 H ALA 63 - QB ALA 117 far 0 40 0 - 6.6-12.6 H HIS 51 - QB ALA 63 far 0 65 0 - 6.6-9.6 H HIS 51 - QB ALA 417 far 0 35 0 - 6.7-16.7 H GLU 90 - QB ALA 363 far 0 100 0 - 7.1-15.3 H GLY 94 - QB ALA 363 far 0 76 0 - 7.3-16.9 H GLY 94 - QB ALA 63 far 0 76 0 - 9.8-12.8 H GLU 90 - QB ALA 63 far 0 100 0 - 9.9-12.1 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 2 assignments used, quality = 0.00: H GLU 67 - QB ALA 355 far 0 99 0 - 5.8-20.1 QE PHE 47 - QB ALA 355 far 0 68 0 - 7.6-18.7 Violated in 20 structures by 9.42 A. Peak 1707 from c13no.peaks (7.72, 1.43, 19.52 ppm; 3.50 A): 1 out of 6 assignments used, quality = 1.00: H THR 56 + QB ALA 55 OK 100 100 100 100 1.9-3.0 817=97, 153/2.9=49...(9) H HIS 51 - QB ALA 355 far 2 99 3 - 3.6-16.6 H THR 56 - QB ALA 355 far 0 100 0 - 5.6-13.1 H ALA 63 - QB ALA 355 far 0 97 0 - 6.7-15.2 H ALA 63 - QB ALA 55 far 0 97 0 - 8.7-12.5 H HIS 51 - QB ALA 55 far 0 99 0 - 8.8-10.2 Violated in 0 structures by 0.00 A. Peak 1708 from c13no.peaks (8.42, 1.43, 19.52 ppm; 3.16 A): 1 out of 6 assignments used, quality = 0.81: H ALA 55 + QB ALA 55 OK 81 81 100 100 2.0-2.4 2.9=100 H GLU 54 - QB ALA 55 far 5 90 5 - 3.6-4.5 H GLU 54 - QB ALA 355 far 0 90 0 - 4.5-12.2 H GLU 53 - QB ALA 55 far 0 65 0 - 4.7-5.6 H ALA 55 - QB ALA 355 far 0 81 0 - 5.2-12.9 H GLU 53 - QB ALA 355 far 0 65 0 - 5.6-12.7 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 17 assignments used, quality = 0.90: HB2 GLU 53 + QB ALA 55 OK 90 97 100 92 2.7-3.9 2.5/1710=75...(5) HG LEU 122 - QB ALA 355 far 2 60 3 - 4.4-21.8 QB ARG 123 - QB ALA 355 lone 0 97 23 0 2.0-17.6 HB3 PRO 126 - QB ALA 355 far 0 87 0 - 4.8-26.3 HB2 GLU 53 - QB ALA 355 far 0 97 0 - 5.3-13.5 HB3 GLU 125 - QB ALA 355 far 0 63 0 - 6.5-23.0 QB ARG 123 - QB ALA 55 far 0 97 0 - 7.0-10.6 HB2 LEU 65 - QB ALA 355 far 0 89 0 - 7.2-17.6 HB VAL 104 - QB ALA 355 far 0 100 0 - 7.3-19.9 QB ARG 70 - QB ALA 355 far 0 92 0 - 7.3-22.6 QG PRO 75 - QB ALA 355 far 0 76 0 - 7.6-24.1 HB3 PRO 126 - QB ALA 55 far 0 87 0 - 7.7-20.4 HB3 GLU 125 - QB ALA 55 far 0 63 0 - 9.2-17.4 HB3 PRO 98 - QB ALA 355 far 0 71 0 - 9.2-20.9 HB3 PRO 98 - QB ALA 55 far 0 71 0 - 9.3-17.3 HG LEU 118 - QB ALA 355 far 0 60 0 - 9.7-19.9 HB3 GLN 101 - QB ALA 355 far 0 95 0 - 9.9-20.0 Violated in 1 structures by 0.01 A. Peak 1710 from c13no.peaks (2.14, 1.43, 19.52 ppm; 3.51 A): 1 out of 10 assignments used, quality = 0.44: QG GLU 53 + QB ALA 55 OK 44 99 45 99 2.6-4.2 2077=90, 2.5/1709=51...(10) HB3 GLN 64 - QB ALA 355 far 5 100 5 - 1.9-17.7 QG GLU 53 - QB ALA 355 far 0 99 0 - 4.1-12.5 HB2 GLU 60 - QB ALA 55 far 0 85 0 - 4.5-8.0 QB GLU 67 - QB ALA 355 far 0 76 0 - 4.7-18.6 HB2 LEU 68 - QB ALA 355 far 0 87 0 - 6.3-22.4 HB2 GLU 60 - QB ALA 355 far 0 85 0 - 7.0-11.7 HB2 LEU 118 - QB ALA 355 far 0 73 0 - 8.4-20.3 QB GLN 71 - QB ALA 355 far 0 100 0 - 8.6-23.3 HB3 GLN 64 - QB ALA 55 far 0 100 0 - 9.4-11.9 Violated in 19 structures by 0.44 A. Peak 1711 from c13no.peaks (0.59, 1.61, 20.52 ppm; 4.09 A): 1 out of 3 assignments used, quality = 0.57: QD2 LEU 65 + QB ALA 95 OK 57 99 58 100 1.5-5.1 8295=99, 281/278=70...(16) QD2 LEU 65 - QB ALA 395 far 15 99 15 - 3.7-10.2 Violated in 2 structures by 0.06 A. Peak 1712 from c13no.peaks (0.76, 1.61, 20.52 ppm; 4.83 A increased from 3.86 A): 1 out of 9 assignments used, quality = 0.98: QD1 LEU 65 + QB ALA 95 OK 98 98 100 100 2.3-4.3 2.1/8295=93...(15) QD1 LEU 65 - QB ALA 395 lone 6 98 38 16 2.5-9.7 8283=6, 1598/3310=3...(6) QD2 LEU 89 - QB ALA 395 far 4 71 5 - 5.3-13.8 QD2 LEU 89 - QB ALA 95 far 0 71 0 - 5.6-7.6 QD1 LEU 84 - QB ALA 395 far 0 76 0 - 6.6-16.7 QD1 LEU 87 - QB ALA 95 far 0 76 0 - 6.7-9.5 QD1 LEU 87 - QB ALA 395 far 0 76 0 - 7.1-14.2 QD1 LEU 84 - QB ALA 95 far 0 76 0 - 9.1-12.0 Violated in 0 structures by 0.00 A. Peak 1713 from c13no.peaks (2.79, 1.61, 20.52 ppm; 3.70 A): 1 out of 4 assignments used, quality = 0.96: QB TYR 52 + QB ALA 95 OK 96 100 98 99 1.5-3.3 2.1/246=66, 2059=61...(10) QB TYR 52 - QB ALA 395 far 0 100 0 - 4.6-7.7 HB2 ASP 120 - QB ALA 395 far 0 92 0 - 5.9-14.8 HB2 ASP 120 - QB ALA 95 far 0 92 0 - 7.8-11.3 Violated in 0 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 6 assignments used, quality = 0.97: HB2 PHE 50 + QB ALA 95 OK 97 97 100 100 3.2-5.7 2.5/278=97, 1.8/2008=94...(7) HB2 PHE 50 - QB ALA 395 far 0 97 0 - 7.1-12.7 HB2 PHE 47 - QB ALA 95 far 0 100 0 - 7.4-10.5 HB2 PHE 47 - QB ALA 395 far 0 100 0 - 8.4-17.0 QD ARG 103 - QB ALA 95 far 0 68 0 - 9.2-12.3 QD ARG 103 - QB ALA 395 far 0 68 0 - 9.5-16.3 Violated in 3 structures by 0.02 A. Peak 1715 from c13no.peaks (3.80, 1.61, 20.52 ppm; 4.91 A increased from 4.36 A): 2 out of 19 assignments used, quality = 0.99: HA3 GLY 94 + QB ALA 95 OK 98 98 100 100 4.0-4.8 5.0=95, 3.6/1111=89...(11) HD2 PRO 97 + QB ALA 95 OK 30 81 43 89 5.1-6.2 40/246=51, 789/1727=41...(7) HA LEU 62 - QB ALA 95 poor 17 90 23 84 3.9-6.4 2369/8295=51...(6) HA GLU 113 - QB ALA 395 far 15 100 15 - 2.1-14.7 HD3 PRO 58 - QB ALA 95 far 13 87 15 - 4.5-9.8 HD3 PRO 112 - QB ALA 395 far 12 98 13 - 4.9-15.9 HD3 PRO 58 - QB ALA 395 poor 11 87 30 41 4.4-12.7 2161/246=19, 2061/2059=8...(8) HA LEU 62 - QB ALA 395 lone 5 90 43 14 1.9-11.8 2368/8283=3, 1603/3310=3...(5) HA ARG 66 - QB ALA 395 far 2 100 3 - 4.3-16.4 HD3 PRO 112 - QB ALA 95 far 0 98 0 - 5.9-9.8 HA3 GLY 94 - QB ALA 395 far 0 98 0 - 6.3-13.6 HA ARG 66 - QB ALA 95 far 0 100 0 - 7.2-10.9 HD2 PRO 97 - QB ALA 395 far 0 81 0 - 7.3-11.2 HA GLU 113 - QB ALA 95 far 0 100 0 - 8.6-10.2 HA LYS 80 - QB ALA 395 far 0 99 0 - 8.6-22.2 HA VAL 104 - QB ALA 95 far 0 100 0 - 8.9-11.0 HA2 GLY 110 - QB ALA 95 far 0 78 0 - 9.2-13.6 HA2 GLY 110 - QB ALA 395 far 0 78 0 - 9.6-20.6 HA VAL 104 - QB ALA 395 far 0 100 0 - 9.7-17.2 Violated in 0 structures by 0.00 A. Peak 1716 from c13no.peaks (4.02, 1.61, 20.52 ppm; 3.60 A): 1 out of 8 assignments used, quality = 0.60: HA PHE 92 + QB ALA 95 OK 60 63 100 95 1.7-3.4 3232=43, 8288/1712=29...(14) HA PHE 92 - QB ALA 395 far 3 63 5 - 4.0-10.9 HA GLU 90 - QB ALA 95 far 0 89 0 - 5.6-8.5 HB3 SER 111 - QB ALA 395 far 0 65 0 - 6.9-18.7 HA GLU 90 - QB ALA 395 far 0 89 0 - 8.3-16.2 HA ILE 100 - QB ALA 95 far 0 97 0 - 8.3-9.6 HB3 SER 111 - QB ALA 95 far 0 65 0 - 8.5-11.9 HA ILE 100 - QB ALA 395 far 0 97 0 - 9.7-13.8 Violated in 0 structures by 0.00 A. Peak 1717 from c13no.peaks (4.12, 1.61, 20.52 ppm; 4.26 A): 1 out of 11 assignments used, quality = 0.38: HA TYR 52 + QB ALA 95 OK 38 73 53 99 3.6-5.3 2.5/1713=78, 3.7/246=59...(7) HA GLN 64 - QB ALA 395 far 2 100 3 - 4.3-13.9 HA PHE 50 - QB ALA 95 far 2 90 3 - 4.0-6.5 HA ALA 63 - QB ALA 395 far 2 73 3 - 2.6-14.9 HD2 PRO 112 - QB ALA 395 far 0 99 0 - 5.3-16.5 HA TYR 52 - QB ALA 395 far 0 73 0 - 5.5-9.9 HA GLN 64 - QB ALA 95 far 0 100 0 - 6.1-10.9 HA ALA 63 - QB ALA 95 far 0 73 0 - 6.4-10.3 HD2 PRO 112 - QB ALA 95 far 0 99 0 - 7.3-10.8 HA PHE 50 - QB ALA 395 far 0 90 0 - 7.3-13.8 HA ALA 102 - QB ALA 95 far 0 99 0 - 10.0-11.7 Violated in 6 structures by 0.17 A. Peak 1718 from c13no.peaks (4.73, 1.61, 20.52 ppm; 3.68 A): 1 out of 2 assignments used, quality = 0.23: HA HIS 51 + QB ALA 95 OK 23 100 40 57 2.2-4.6 151/1727=39, 3.0/787=29 HA HIS 51 - QB ALA 395 far 0 100 0 - 5.3-12.6 Violated in 17 structures by 0.42 A. Peak 1719 from c13no.peaks (6.45, 1.61, 20.52 ppm; 4.35 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 2.2-5.0 1.7/1720=80, 1162=75...(5) HE22 GLN 91 - QB ALA 395 far 0 99 0 - 6.1-13.1 Violated in 3 structures by 0.06 A. Peak 1720 from c13no.peaks (6.70, 1.61, 20.52 ppm; 4.28 A increased from 4.02 A): 1 out of 7 assignments used, quality = 0.64: HE21 GLN 91 + QB ALA 95 OK 64 65 100 97 1.9-4.2 1.7/1719=76, 1064=63...(7) HE22 GLN 101 - QB ALA 95 far 14 93 15 - 3.7-6.6 HE21 GLN 91 - QB ALA 395 far 0 65 0 - 6.5-12.5 HE22 GLN 105 - QB ALA 95 far 0 100 0 - 6.7-9.4 HE22 GLN 101 - QB ALA 395 far 0 93 0 - 7.6-14.4 HE22 GLN 105 - QB ALA 395 far 0 100 0 - 9.6-16.3 HE22 GLN 71 - QB ALA 395 far 0 71 0 - 9.9-19.2 Violated in 0 structures by 0.00 A. Peak 1721 from c13no.peaks (6.94, 1.61, 20.52 ppm; 3.69 A increased from 3.48 A): 2 out of 6 assignments used, quality = 0.99: H LEU 96 + QB ALA 95 OK 98 98 100 100 1.6-3.7 3.6=100 QD PHE 92 + QB ALA 95 OK 64 68 98 96 2.7-3.9 3.7/1716=48, 2.2/160=38...(13) QD PHE 92 - QB ALA 395 lone 3 68 40 12 1.2-9.6 2.2/160=5, 153/3311=5 HE22 GLN 59 - QB ALA 395 lone 2 57 38 9 1.6-13.3 3366/4.6=5, 1.7/8163=4 HE22 GLN 59 - QB ALA 95 far 0 57 0 - 5.9-9.8 H LEU 96 - QB ALA 395 far 0 98 0 - 6.0-10.5 Violated in 0 structures by 0.00 A. Peak 1722 from c13no.peaks (7.03, 1.61, 20.52 ppm; 4.09 A increased from 3.27 A): 2 out of 6 assignments used, quality = 0.99: QD PHE 50 + QB ALA 95 OK 97 100 98 100 1.5-4.5 278=97, 2.2/1723=75...(14) QE PHE 92 + QB ALA 95 OK 59 78 83 91 2.8-4.8 160=43, 5.6/1716=33...(14) HD2 HIS 51 - QB ALA 95 far 7 97 8 - 3.5-7.1 QE PHE 92 - QB ALA 395 poor 6 78 40 20 1.4-9.2 167/3311=8, 160=6...(4) HD2 HIS 51 - QB ALA 395 far 5 97 5 - 3.2-13.0 QD PHE 50 - QB ALA 395 far 0 100 0 - 5.0-10.2 Violated in 0 structures by 0.00 A. Peak 1723 from c13no.peaks (7.31, 1.61, 20.52 ppm; 3.86 A): 1 out of 2 assignments used, quality = 0.84: QE PHE 50 + QB ALA 95 OK 84 89 95 100 1.6-5.5 267=88, 2.2/278=85...(13) QE PHE 50 - QB ALA 395 far 9 89 10 - 3.8-8.7 Violated in 1 structures by 0.11 A. Peak 1724 from c13no.peaks (7.63, 1.61, 20.52 ppm; 3.00 A): 1 out of 13 assignments used, quality = 0.93: H ALA 95 + QB ALA 95 OK 93 93 100 100 2.0-2.2 2.9=100 HE21 GLN 59 - QB ALA 395 poor 19 97 20 - 2.8-13.7 HE21 GLN 101 - QB ALA 95 far 10 99 10 - 3.0-6.4 HE21 GLN 64 - QB ALA 95 far 0 73 0 - 4.8-11.2 H GLY 57 - QB ALA 95 far 0 96 0 - 4.9-8.7 H ALA 95 - QB ALA 395 far 0 93 0 - 5.9-11.0 HE21 GLN 64 - QB ALA 395 far 0 73 0 - 6.1-12.7 HE21 GLN 59 - QB ALA 95 far 0 97 0 - 6.1-10.6 H GLY 57 - QB ALA 395 far 0 96 0 - 6.2-10.8 HE21 GLN 101 - QB ALA 395 far 0 99 0 - 7.4-13.6 H PHE 47 - QB ALA 95 far 0 78 0 - 8.4-11.2 H LEU 122 - QB ALA 395 far 0 89 0 - 9.3-16.7 H LEU 122 - QB ALA 95 far 0 89 0 - 9.5-12.5 Violated in 0 structures by 0.00 A. Peak 1725 from c13no.peaks (7.77, 1.61, 20.52 ppm; 4.33 A increased from 4.07 A): 2 out of 8 assignments used, quality = 0.99: H GLY 94 + QB ALA 95 OK 99 99 100 100 3.8-4.4 1177=96, 431/1111=82...(14) H ALA 61 + QB ALA 95 OK 26 81 53 61 2.5-7.2 870/246=22, 2.9/3310=22...(6) H ALA 117 - QB ALA 395 far 15 99 15 - 3.7-15.8 H ALA 61 - QB ALA 395 lone 2 81 35 8 1.9-10.5 2.9/3310=5, 4.6/1726=1 H GLU 90 - QB ALA 95 far 0 81 0 - 7.1-9.0 H ALA 117 - QB ALA 95 far 0 99 0 - 7.2-9.8 H GLY 94 - QB ALA 395 far 0 99 0 - 7.3-12.8 H GLU 90 - QB ALA 395 far 0 81 0 - 7.8-16.0 Violated in 0 structures by 0.00 A. Peak 1726 from c13no.peaks (8.15, 1.61, 20.52 ppm; 5.50 A increased from 4.90 A): 2 out of 8 assignments used, quality = 0.97: H LEU 93 + QB ALA 95 OK 96 96 100 100 4.3-5.6 3.6/1716=90, 3.0/3274=88...(14) H LEU 62 + QB ALA 95 OK 34 68 53 95 3.6-6.7 876/8166=53, 887/1712=40...(12) H GLN 64 - QB ALA 95 poor 17 89 33 60 5.3-8.8 80/278=40, 2407/8295=19...(5) HE1 HIS 51 - QB ALA 395 far 7 96 8 - 1.4-14.1 H LEU 62 - QB ALA 395 poor 6 68 43 21 1.2-11.6 3.7/3310=6, 187/160=5...(6) H LEU 93 - QB ALA 395 far 2 96 3 - 6.0-12.9 H GLN 64 - QB ALA 395 lone 1 89 28 4 3.5-12.5 80/278=1, 2399/8283=1 HE1 HIS 51 - QB ALA 95 far 0 96 0 - 7.0-9.3 Violated in 0 structures by 0.00 A. Peak 1727 from c13no.peaks (8.30, 1.61, 20.52 ppm; 4.61 A increased from 3.69 A): 1 out of 3 assignments used, quality = 1.00: H TYR 52 + QB ALA 95 OK 100 100 100 100 1.6-4.2 792=99, 151/1718=78...(11) H TYR 52 - QB ALA 395 far 5 100 5 - 4.3-10.9 H GLN 71 - QB ALA 395 far 0 98 0 - 9.1-19.8 Violated in 0 structures by 0.00 A. Peak 1728 from c13no.peaks (9.16, 1.61, 20.52 ppm; 5.50 A increased from 5.21 A): 1 out of 2 assignments used, quality = 0.98: H PHE 92 + QB ALA 95 OK 98 98 100 100 3.7-5.6 3.0/1716=96, 426/1111=69...(12) H PHE 92 - QB ALA 395 far 15 98 15 - 4.8-12.7 Violated in 1 structures by 0.00 A. Peak 1729 from c13no.peaks (1.52, 0.88, 20.20 ppm; 3.81 A increased from 3.38 A): 1 out of 5 assignments used, quality = 0.98: HB3 ARG 78 + QG2 VAL 77 OK 98 98 100 100 3.3-4.3 1026/1027=57...(13) HG3 ARG 70 - QG2 VAL 77 far 0 98 0 - 6.0-7.0 HB3 LYS 80 - QG2 VAL 77 far 0 81 0 - 6.8-8.8 HB2 ARG 44 - QG2 VAL 377 far 0 89 0 - 9.3-29.3 Violated in 3 structures by 0.04 A. Peak 1730 from c13no.peaks (1.75, 0.88, 20.20 ppm; 3.15 A increased from 2.96 A): 1 out of 8 assignments used, quality = 0.59: QE MET 83 + QG2 VAL 77 OK 59 73 95 85 2.2-4.0 1025/1027=42...(7) HG2 ARG 78 - QG2 VAL 77 far 8 85 10 - 2.1-4.4 QD LYS 80 - QG2 VAL 77 far 0 99 0 - 5.9-8.8 HG2 ARG 70 - QG2 VAL 77 far 0 100 0 - 6.9-7.5 QB LEU 84 - QG2 VAL 77 far 0 99 0 - 8.0-8.8 HB2 LEU 86 - QG2 VAL 77 far 0 92 0 - 8.7-10.7 QD LYS 80 - QG2 VAL 377 far 0 99 0 - 9.6-18.6 Violated in 2 structures by 0.04 A. Peak 1731 from c13no.peaks (1.99, 0.88, 20.20 ppm; 4.06 A increased from 3.61 A): 1 out of 4 assignments used, quality = 1.00: QB GLU 76 + QG2 VAL 77 OK 100 100 100 100 3.7-4.2 2.5/8159=68, 3.9/1737=60...(12) QG PRO 75 - QG2 VAL 77 far 0 99 0 - 5.4-5.6 QB GLN 82 - QG2 VAL 77 far 0 99 0 - 5.6-7.9 QB ARG 70 - QG2 VAL 77 far 0 93 0 - 6.0-7.0 Violated in 1 structures by 0.01 A. Peak 1732 from c13no.peaks (2.21, 0.88, 20.20 ppm; 2.82 A): 1 out of 4 assignments used, quality = 0.90: HB VAL 77 + QG2 VAL 77 OK 90 90 100 100 2.1-2.1 2.1=100 HB2 MET 83 - QG2 VAL 77 far 0 95 0 - 4.8-6.0 HG3 GLU 81 - QG2 VAL 77 far 0 95 0 - 9.3-10.7 HG3 GLU 41 - QG2 VAL 377 far 0 95 0 - 9.4-32.5 Violated in 0 structures by 0.00 A. Peak 1733 from c13no.peaks (3.14, 0.88, 20.20 ppm; 3.93 A): 0 out of 2 assignments used, quality = 0.00: HD3 ARG 70 - QG2 VAL 77 far 0 76 0 - 7.5-9.2 HA CYS 69 - QG2 VAL 77 far 0 71 0 - 8.6-9.7 Violated in 20 structures by 4.03 A. Peak 1734 from c13no.peaks (3.28, 0.88, 20.20 ppm; 4.20 A): 0 out of 0 assignments used, quality = 0.00: Peak 1735 from c13no.peaks (4.01, 0.88, 20.20 ppm; 5.50 A increased from 4.93 A): 1 out of 3 assignments used, quality = 0.98: HD2 PRO 75 + QG2 VAL 77 OK 98 99 100 99 5.1-5.3 3.6/2694=81, 310/1741=72...(5) HB3 SER 79 - QG2 VAL 77 far 0 97 0 - 7.1-8.0 HA GLN 71 - QG2 VAL 77 far 0 63 0 - 7.3-8.2 Violated in 0 structures by 0.00 A. Peak 1736 from c13no.peaks (4.20, 0.88, 20.20 ppm; 4.58 A increased from 4.31 A): 1 out of 3 assignments used, quality = 0.99: HA GLU 76 + QG2 VAL 77 OK 99 99 100 100 4.3-4.6 3.6/1737=80, 2.5/1731=79...(8) HA3 GLY 39 - QG2 VAL 77 far 0 97 0 - 8.3-10.6 HA GLU 67 - QG2 VAL 77 far 0 96 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 1737 from c13no.peaks (7.79, 0.88, 20.20 ppm; 3.09 A): 1 out of 1 assignment used, quality = 0.99: H VAL 77 + QG2 VAL 77 OK 99 99 100 100 1.8-2.0 1028=51, 1016/2.1=47...(17) Violated in 0 structures by 0.00 A. Peak 1738 from c13no.peaks (8.04, 0.88, 20.20 ppm; 3.45 A): 1 out of 2 assignments used, quality = 0.93: H ARG 78 + QG2 VAL 77 OK 93 93 100 100 2.0-2.8 1027=93, 1024/2.1=57...(15) H LEU 84 - QG2 VAL 77 far 0 99 0 - 6.8-7.9 Violated in 0 structures by 0.00 A. Peak 1739 from c13no.peaks (8.36, 0.88, 20.20 ppm; 5.32 A increased from 4.73 A): 1 out of 1 assignment used, quality = 0.87: H ARG 74 + QG2 VAL 77 OK 87 98 100 89 4.7-5.3 305/1741=55...(3) Violated in 0 structures by 0.00 A. Peak 1741 from c13no.peaks (9.83, 0.88, 20.20 ppm; 4.24 A): 1 out of 1 assignment used, quality = 1.00: H GLU 76 + QG2 VAL 77 OK 100 100 100 100 3.0-3.3 1007=96, 294/1737=76...(12) Violated in 0 structures by 0.00 A. Peak 1742 from c13no.peaks (0.54, -0.07, 21.49 ppm; 3.05 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 96 + QD2 LEU 96 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 LEU 96 - QD2 LEU 396 far 0 100 0 - 7.5-9.5 Violated in 0 structures by 0.00 A. Peak 1743 from c13no.peaks (0.91, -0.07, 21.49 ppm; 3.05 A): 2 out of 13 assignments used, quality = 1.00: HB3 LEU 96 + QD2 LEU 96 OK 98 98 100 100 1.9-3.1 3.1=93, 3.0/931=38...(19) QG2 ILE 100 + QD2 LEU 96 OK 96 97 100 100 1.5-3.3 3465=81, 1609/2.1=63...(27) QG1 VAL 88 - QD2 LEU 396 far 0 100 0 - 4.0-11.8 QD1 LEU 118 - QD2 LEU 96 far 0 81 0 - 4.3-6.9 QD1 LEU 93 - QD2 LEU 96 far 0 73 0 - 4.9-6.9 QD2 LEU 118 - QD2 LEU 96 far 0 100 0 - 5.7-7.9 QG1 VAL 88 - QD2 LEU 96 far 0 100 0 - 6.2-8.3 QD2 LEU 118 - QD2 LEU 396 far 0 100 0 - 7.1-13.7 HB3 LEU 96 - QD2 LEU 396 far 0 98 0 - 7.3-10.7 QG2 ILE 100 - QD2 LEU 396 far 0 97 0 - 7.4-9.5 QD1 LEU 118 - QD2 LEU 396 far 0 81 0 - 7.7-12.4 QD1 LEU 93 - QD2 LEU 396 far 0 73 0 - 9.4-13.5 QD2 LEU 86 - QD2 LEU 396 far 0 81 0 - 9.8-18.0 Violated in 0 structures by 0.00 A. Peak 1744 from c13no.peaks (1.10, -0.07, 21.49 ppm; 3.38 A): 1 out of 4 assignments used, quality = 1.00: QG1 VAL 119 + QD2 LEU 96 OK 100 100 100 100 1.4-3.1 3949=100, 3951/2.1=70...(16) QG2 VAL 88 - QD2 LEU 396 far 0 92 0 - 5.5-13.8 QG1 VAL 119 - QD2 LEU 396 far 0 100 0 - 5.7-10.1 QG2 VAL 88 - QD2 LEU 96 far 0 92 0 - 7.7-10.4 Violated in 0 structures by 0.00 A. Peak 1746 from c13no.peaks (1.88, -0.07, 21.49 ppm; 3.25 A): 2 out of 11 assignments used, quality = 0.98: HG LEU 96 + QD2 LEU 96 OK 97 97 100 100 2.1-2.1 2.1=100 QB ALA 61 + QD2 LEU 96 OK 27 98 40 68 1.6-5.5 244/252=35, 1602/8179=19...(10) HB3 PRO 112 - QD2 LEU 396 far 0 73 0 - 4.3-13.4 HB3 PRO 112 - QD2 LEU 96 far 0 73 0 - 4.7-9.3 QB ALA 61 - QD2 LEU 396 far 0 98 0 - 5.0-8.3 HB3 PRO 109 - QD2 LEU 96 far 0 100 0 - 5.5-9.0 HG LEU 96 - QD2 LEU 396 far 0 97 0 - 7.1-10.9 QB ARG 66 - QD2 LEU 396 far 0 76 0 - 7.3-15.3 HB2 ARG 124 - QD2 LEU 96 far 0 95 0 - 8.8-12.9 QB ARG 66 - QD2 LEU 96 far 0 76 0 - 8.9-12.4 HB3 PRO 109 - QD2 LEU 396 far 0 100 0 - 9.2-16.4 Violated in 0 structures by 0.00 A. Peak 1747 from c13no.peaks (2.06, -0.07, 21.49 ppm; 4.17 A): 2 out of 11 assignments used, quality = 0.98: HB3 PRO 58 + QD2 LEU 96 OK 89 93 98 97 2.0-4.6 2140/1753=52...(13) HG3 GLN 101 + QD2 LEU 96 OK 79 99 80 100 1.7-4.8 4092/2.1=65, 4090/3.1=54...(36) HB3 PRO 97 - QD2 LEU 96 poor 14 68 20 - 3.7-6.7 HB2 GLN 101 - QD2 LEU 96 far 7 100 8 - 1.9-6.6 HB3 PRO 58 - QD2 LEU 396 far 7 93 8 - 4.6-10.2 HB3 PRO 97 - QD2 LEU 396 far 0 68 0 - 4.9-12.8 QB GLU 99 - QD2 LEU 96 far 0 92 0 - 5.0-7.9 HG3 GLN 101 - QD2 LEU 396 far 0 99 0 - 6.9-12.6 HB2 GLN 101 - QD2 LEU 396 far 0 100 0 - 7.8-14.6 QB GLU 99 - QD2 LEU 396 far 0 92 0 - 8.6-13.8 HB2 GLU 125 - QD2 LEU 96 far 0 100 0 - 9.3-14.2 Violated in 0 structures by 0.00 A. Peak 1748 from c13no.peaks (2.30, -0.07, 21.49 ppm; 4.44 A): 1 out of 10 assignments used, quality = 0.42: HG2 PRO 97 + QD2 LEU 96 OK 42 85 50 100 2.1-5.9 2.3/3327=80, 2.3/3413=71...(15) HB VAL 88 - QD2 LEU 396 far 0 83 0 - 6.4-15.4 QB GLN 107 - QD2 LEU 96 far 0 100 0 - 6.9-9.1 HG2 PRO 97 - QD2 LEU 396 far 0 85 0 - 7.0-12.8 HB2 GLN 64 - QD2 LEU 96 far 0 83 0 - 7.1-11.7 QG GLU 125 - QD2 LEU 96 far 0 100 0 - 7.4-12.2 HB VAL 88 - QD2 LEU 96 far 0 83 0 - 8.5-11.8 HB2 GLN 64 - QD2 LEU 396 far 0 83 0 - 8.9-14.0 QB GLN 107 - QD2 LEU 396 far 0 100 0 - 9.9-15.4 HB2 LEU 87 - QD2 LEU 396 far 0 73 0 - 10.0-18.5 Violated in 19 structures by 1.05 A. Peak 1749 from c13no.peaks (2.79, -0.07, 21.49 ppm; 4.54 A increased from 4.27 A): 1 out of 4 assignments used, quality = 0.95: QB TYR 52 + QD2 LEU 96 OK 95 100 95 100 2.3-5.0 2060=94, 2.1/252=89...(16) HB2 ASP 120 - QD2 LEU 96 far 11 85 13 - 4.5-8.0 HB2 ASP 120 - QD2 LEU 396 far 11 85 13 - 4.5-13.4 QB TYR 52 - QD2 LEU 396 far 5 100 5 - 4.0-7.3 Violated in 1 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): 2 out of 18 assignments used, quality = 0.96: HD2 PRO 97 + QD2 LEU 96 OK 93 93 100 100 2.2-4.5 3413=92, 1.8/3327=87...(22) HD3 PRO 58 + QD2 LEU 96 OK 36 97 40 94 3.1-7.0 2156/1753=54...(14) HD3 PRO 58 - QD2 LEU 396 poor 16 97 28 59 2.6-12.1 2161/252=17...(11) HA GLU 113 - QD2 LEU 396 far 7 99 8 - 4.0-13.7 HA GLU 54 - QD2 LEU 96 far 3 65 5 - 4.8-7.2 HD2 PRO 97 - QD2 LEU 396 far 2 93 3 - 5.0-10.6 HA3 GLY 94 - QD2 LEU 96 far 2 90 3 - 4.8-7.6 HA LEU 62 - QD2 LEU 396 far 2 76 3 - 4.7-12.6 HA GLU 54 - QD2 LEU 396 far 0 65 0 - 5.5-11.0 HA LEU 62 - QD2 LEU 96 far 0 76 0 - 5.5-8.9 HD3 PRO 112 - QD2 LEU 396 far 0 100 0 - 5.5-15.8 HD3 PRO 112 - QD2 LEU 96 far 0 100 0 - 5.6-10.9 HA VAL 104 - QD2 LEU 96 far 0 99 0 - 6.1-7.7 HA GLU 113 - QD2 LEU 96 far 0 99 0 - 6.7-8.9 HA3 GLY 94 - QD2 LEU 396 far 0 90 0 - 7.0-14.2 HA GLU 81 - QD2 LEU 396 far 0 60 0 - 7.6-20.1 HA2 GLY 110 - QD2 LEU 96 far 0 92 0 - 8.1-12.5 HA ARG 66 - QD2 LEU 396 far 0 100 0 - 9.1-16.5 Violated in 0 structures by 0.00 A. Peak 1752 from c13no.peaks (3.55, -0.07, 21.49 ppm; 5.28 A increased from 4.97 A): 1 out of 2 assignments used, quality = 0.99: HA GLN 101 + QD2 LEU 96 OK 99 99 100 100 2.9-5.1 3500/2.1=98, 3502=96...(26) HA GLN 101 - QD2 LEU 396 far 0 99 0 - 9.6-13.8 Violated in 4 structures by 0.02 A. Peak 1753 from c13no.peaks (-0.07, 0.98, 21.81 ppm; 3.47 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 96 + QG2 VAL 119 OK 100 100 100 100 1.5-3.5 3949/2.1=71, 2.1/1754=55...(21) QD2 LEU 96 - QG2 VAL 419 far 0 100 0 - 4.6-8.7 Violated in 1 structures by 0.01 A. Peak 1754 from c13no.peaks (0.55, 0.98, 21.81 ppm; 3.94 A increased from 3.51 A): 1 out of 2 assignments used, quality = 0.92: QD1 LEU 96 + QG2 VAL 119 OK 92 95 98 100 2.7-4.1 2.1/1753=81, 3319/2.1=79...(17) QD1 LEU 96 - QG2 VAL 419 far 0 95 0 - 6.2-10.9 Violated in 1 structures by 0.04 A. Peak 1755 from c13no.peaks (2.27, 0.98, 21.81 ppm; 2.90 A): 2 out of 12 assignments used, quality = 1.00: HB VAL 119 + QG2 VAL 119 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 PRO 58 + QG2 VAL 119 OK 91 100 95 96 1.7-3.6 2.3/1760=33, 2.3/2140=33...(18) QG GLU 54 - QG2 VAL 419 far 0 100 0 - 3.6-11.1 QG GLU 54 - QG2 VAL 119 far 0 100 0 - 3.9-8.5 HG2 PRO 97 - QG2 VAL 119 far 0 87 0 - 4.1-7.9 HG2 PRO 97 - QG2 VAL 419 far 0 87 0 - 5.0-13.9 HB2 GLN 64 - QG2 VAL 419 far 0 89 0 - 6.8-17.2 HG2 PRO 58 - QG2 VAL 419 far 0 100 0 - 7.0-11.7 HG3 GLU 114 - QG2 VAL 419 far 0 100 0 - 7.1-17.0 HG3 GLU 114 - QG2 VAL 119 far 0 100 0 - 7.7-11.0 HB VAL 119 - QG2 VAL 419 far 0 100 0 - 8.7-12.5 HB2 LEU 89 - QG2 VAL 119 far 0 100 0 - 9.8-13.9 Violated in 0 structures by 0.00 A. Peak 1756 from c13no.peaks (3.34, 0.98, 21.81 ppm; 3.99 A): 1 out of 2 assignments used, quality = 0.79: QD ARG 123 + QG2 VAL 119 OK 79 85 98 96 2.4-4.3 4025=80, 4027/1761=42...(6) QD ARG 123 - QG2 VAL 419 far 0 85 0 - 7.5-11.4 Violated in 4 structures by 0.05 A. Peak 1757 from c13no.peaks (3.50, 0.98, 21.81 ppm; 3.20 A): 1 out of 1 assignment used, quality = 0.89: HA VAL 119 + QG2 VAL 119 OK 89 89 100 100 2.1-3.2 3.2=100 Violated in 0 structures by 0.00 A. Peak 1758 from c13no.peaks (3.83, 0.98, 21.81 ppm; 4.32 A increased from 3.84 A): 2 out of 14 assignments used, quality = 0.95: HD3 PRO 58 + QG2 VAL 119 OK 93 93 100 100 2.5-4.4 2156=85, 1.8/1760=83...(15) HD2 PRO 97 + QG2 VAL 119 OK 25 97 28 93 3.3-7.2 40/250=55, 3413/1753=52...(5) HD3 PRO 98 - QG2 VAL 419 poor 20 99 20 - 3.5-16.6 HA GLU 54 - QG2 VAL 119 far 15 100 15 - 4.2-8.1 HD2 PRO 97 - QG2 VAL 419 lone 4 97 25 15 3.6-12.1 3423/238=4, 2141/2140=3...(5) HD3 PRO 58 - QG2 VAL 419 far 0 93 0 - 5.8-12.6 HA GLU 54 - QG2 VAL 419 far 0 100 0 - 6.1-12.4 HD3 PRO 98 - QG2 VAL 119 far 0 99 0 - 7.3-10.5 HD3 PRO 112 - QG2 VAL 119 far 0 76 0 - 7.7-11.3 QA GLY 128 - QG2 VAL 119 far 0 98 0 - 8.2-15.6 HD3 PRO 112 - QG2 VAL 419 far 0 76 0 - 8.4-15.3 HD2 PRO 126 - QG2 VAL 119 far 0 99 0 - 9.0-13.0 QA GLY 128 - QG2 VAL 419 far 0 98 0 - 9.4-23.6 HA2 GLY 110 - QG2 VAL 119 far 0 97 0 - 10.0-12.7 Violated in 2 structures by 0.01 A. Peak 1759 from c13no.peaks (3.91, 0.98, 21.81 ppm; 4.25 A increased from 4.00 A): 1 out of 9 assignments used, quality = 0.93: HA ALA 116 + QG2 VAL 119 OK 93 93 100 100 1.9-4.4 3960/2.1=86, 3959/2.1=72...(13) HA ALA 115 - QG2 VAL 119 far 3 68 5 - 4.5-7.0 HD2 PRO 98 - QG2 VAL 419 lone 0 95 28 1 2.8-15.9 HA LEU 89 - QG2 VAL 119 far 0 71 0 - 7.6-11.5 HD2 PRO 98 - QG2 VAL 119 far 0 95 0 - 7.7-10.8 HA ALA 116 - QG2 VAL 419 far 0 93 0 - 8.2-11.4 HA LEU 89 - QG2 VAL 419 far 0 71 0 - 9.0-15.2 HA ALA 115 - QG2 VAL 419 far 0 68 0 - 9.3-15.2 HA LEU 65 - QG2 VAL 419 far 0 99 0 - 10.0-16.4 Violated in 2 structures by 0.01 A. Peak 1760 from c13no.peaks (4.08, 0.98, 21.81 ppm; 4.07 A): 1 out of 10 assignments used, quality = 0.97: HD2 PRO 58 + QG2 VAL 119 OK 97 99 98 100 1.8-3.6 2145=70, 1.8/2156=65...(13) HA LEU 96 - QG2 VAL 119 poor 17 85 20 - 3.5-5.8 HA LEU 96 - QG2 VAL 419 far 4 85 5 - 4.5-11.8 HA TYR 52 - QG2 VAL 419 far 0 90 0 - 5.4-10.9 HA TYR 52 - QG2 VAL 119 far 0 90 0 - 6.1-9.0 HA ALA 63 - QG2 VAL 419 far 0 90 0 - 6.3-15.2 HA GLU 114 - QG2 VAL 419 far 0 100 0 - 6.4-15.7 HA GLU 114 - QG2 VAL 119 far 0 100 0 - 6.4-9.4 HD2 PRO 58 - QG2 VAL 419 far 0 99 0 - 6.7-12.1 HA ALA 63 - QG2 VAL 119 far 0 90 0 - 9.6-12.7 Violated in 2 structures by 0.07 A. Peak 1761 from c13no.peaks (4.58, 0.98, 21.81 ppm; 4.02 A): 1 out of 3 assignments used, quality = 0.88: HA ASP 120 + QG2 VAL 119 OK 88 89 100 99 2.6-3.4 3.0/806=65, 4027/4025=49...(11) HA ASP 120 - QG2 VAL 419 far 0 89 0 - 7.5-12.3 HA GLU 125 - QG2 VAL 119 far 0 98 0 - 8.0-11.6 Violated in 0 structures by 0.00 A. Peak 1762 from c13no.peaks (-0.62, -0.65, 21.81 ppm; diagonal): 1 out of 1 assignment used, quality = 0.91: * QD2 LEU 73 + QD2 LEU 73 OK 91 91 - 100 Peak 1763 from c13no.peaks (4.31, 1.28, 22.46 ppm; 2.81 A): 1 out of 7 assignments used, quality = 0.81: HB THR 56 + QG2 THR 56 OK 81 81 100 100 2.1-2.1 2.1=100 HA ALA 61 - QG2 THR 56 far 7 100 8 - 3.1-5.7 HA ALA 61 - QG2 THR 356 far 2 100 3 - 2.7-13.7 HA ARG 123 - QG2 THR 356 far 0 92 0 - 5.9-17.1 HB THR 56 - QG2 THR 356 far 0 81 0 - 6.6-13.5 HA LEU 122 - QG2 THR 356 far 0 100 0 - 7.8-21.1 HA ARG 123 - QG2 THR 56 far 0 92 0 - 8.3-13.0 Violated in 0 structures by 0.00 A. Peak 1764 from c13no.peaks (3.84, 1.28, 22.46 ppm; 5.37 A increased from 5.06 A): 3 out of 13 assignments used, quality = 0.99: HA GLU 54 + QG2 THR 56 OK 97 100 98 100 3.6-5.3 2183/236=79, 821/827=79...(8) HD3 PRO 58 + QG2 THR 56 OK 67 81 90 93 4.0-6.3 4.8/827=68, 859/865=56...(4) HD2 PRO 97 + QG2 THR 56 OK 28 87 43 76 4.2-9.9 40/248=47, 3423/236=44...(5) HD3 PRO 58 - QG2 THR 356 far 14 81 18 - 3.0-13.7 HD2 PRO 97 - QG2 THR 356 far 11 87 13 - 4.5-12.4 HA GLU 54 - QG2 THR 356 far 7 100 8 - 1.7-11.2 HD2 PRO 126 - QG2 THR 356 far 0 93 0 - 6.4-24.1 HD3 PRO 98 - QG2 THR 356 far 0 100 0 - 6.5-15.7 HD3 PRO 98 - QG2 THR 56 far 0 100 0 - 6.9-14.1 HA GLU 81 - QG2 THR 356 far 0 100 0 - 7.2-19.1 HA ARG 48 - QG2 THR 356 far 0 100 0 - 8.2-16.9 QA GLY 128 - QG2 THR 356 far 0 100 0 - 8.3-23.8 QA GLY 128 - QG2 THR 56 far 0 100 0 - 8.6-21.0 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 = 0.81: HG3 GLU 60 + QG2 THR 56 OK 81 81 100 100 1.5-2.8 2229=72, 1.8/2231=68...(17) HG3 GLU 60 - QG2 THR 356 far 2 81 3 - 4.2-14.2 HB2 PRO 58 - QG2 THR 356 far 0 87 0 - 4.9-13.8 HG2 GLU 67 - QG2 THR 356 far 0 100 0 - 5.3-19.1 HB2 PRO 58 - QG2 THR 56 far 0 87 0 - 5.7-7.4 HG2 GLN 101 - QG2 THR 56 far 0 100 0 - 7.7-12.8 HG2 GLU 67 - QG2 THR 56 far 0 100 0 - 9.1-10.9 HG2 GLN 101 - QG2 THR 356 far 0 100 0 - 9.4-14.7 HB2 PRO 98 - QG2 THR 356 far 0 73 0 - 9.7-18.5 HB2 PRO 98 - QG2 THR 56 far 0 73 0 - 9.9-16.7 Violated in 0 structures by 0.00 A. Peak 1766 from c13no.peaks (2.15, 1.28, 22.46 ppm; 3.54 A): 2 out of 11 assignments used, quality = 0.98: QG GLU 53 + QG2 THR 56 OK 93 100 95 99 1.8-3.6 2078=71, 2.5/2081=41...(17) HB2 GLU 60 + QG2 THR 56 OK 74 76 98 100 1.3-3.7 1.8/2233=62, 2236=56...(16) HB3 GLN 64 - QG2 THR 356 far 5 99 5 - 3.1-17.2 QB GLU 67 - QG2 THR 356 far 2 65 3 - 3.7-16.2 HB2 GLU 60 - QG2 THR 356 far 0 76 0 - 4.9-12.5 QG GLU 53 - QG2 THR 356 far 0 100 0 - 4.9-10.4 HB3 GLN 64 - QG2 THR 56 far 0 99 0 - 6.1-7.7 HB2 LEU 118 - QG2 THR 356 far 0 63 0 - 7.3-19.3 HB2 LEU 68 - QG2 THR 356 far 0 93 0 - 7.8-20.8 QB GLU 67 - QG2 THR 56 far 0 65 0 - 8.4-10.3 QB GLU 85 - QG2 THR 356 far 0 68 0 - 8.5-17.7 Violated in 0 structures by 0.00 A. Peak 1767 from c13no.peaks (2.00, 1.28, 22.46 ppm; 3.51 A): 2 out of 18 assignments used, quality = 0.95: HB3 GLU 60 + QG2 THR 56 OK 93 98 95 100 1.3-4.5 2233=72, 1.8/2236=61...(18) HB2 GLU 53 + QG2 THR 56 OK 24 78 33 94 1.8-5.8 2.5/2078=51, 1.8/2081=45...(12) QB GLU 54 - QG2 THR 356 far 4 78 5 - 2.3-11.0 HB3 GLU 60 - QG2 THR 356 far 2 98 3 - 4.0-12.3 QB ARG 123 - QG2 THR 356 far 0 78 0 - 4.4-15.9 QB GLU 54 - QG2 THR 56 far 0 78 0 - 4.9-6.4 HB2 GLU 53 - QG2 THR 356 far 0 78 0 - 5.5-11.3 QB ARG 123 - QG2 THR 56 far 0 78 0 - 6.7-10.6 QG PRO 75 - QG2 THR 356 far 0 98 0 - 6.8-20.4 HB2 GLU 81 - QG2 THR 356 far 0 87 0 - 7.0-19.4 QB ARG 70 - QG2 THR 356 far 0 89 0 - 7.9-20.1 HB2 ARG 103 - QG2 THR 356 far 0 100 0 - 8.7-19.0 HB2 GLU 113 - QG2 THR 56 far 0 81 0 - 8.7-15.1 HB2 PRO 109 - QG2 THR 356 far 0 100 0 - 9.5-19.7 HB3 PRO 126 - QG2 THR 356 far 0 93 0 - 9.6-26.1 HB3 PRO 98 - QG2 THR 56 far 0 99 0 - 9.8-16.9 HB3 PRO 98 - QG2 THR 356 far 0 99 0 - 9.9-18.2 HB2 GLU 113 - QG2 THR 356 far 0 81 0 - 9.9-16.7 Violated in 2 structures by 0.02 A. Peak 1768 from c13no.peaks (1.92, 1.28, 22.46 ppm; 3.60 A): 0 out of 16 assignments used, quality = 0.00: QB ALA 61 - QG2 THR 56 poor 19 76 25 - 2.7-5.1 QB ALA 61 - QG2 THR 356 far 2 76 3 - 4.0-9.8 HG LEU 122 - QG2 THR 356 far 0 87 0 - 5.8-20.2 HB3 GLU 125 - QG2 THR 356 far 0 85 0 - 6.6-20.6 HG LEU 118 - QG2 THR 356 far 0 87 0 - 7.5-18.5 HB3 GLU 113 - QG2 THR 56 far 0 100 0 - 7.5-14.8 HB2 ARG 124 - QG2 THR 356 far 0 85 0 - 8.0-21.3 HB3 GLU 81 - QG2 THR 356 far 0 76 0 - 8.2-20.8 HB3 PRO 112 - QG2 THR 56 far 0 99 0 - 8.9-11.9 QB ARG 46 - QG2 THR 356 far 0 99 0 - 9.1-18.5 HB2 ARG 124 - QG2 THR 56 far 0 85 0 - 9.1-16.8 HB3 GLU 113 - QG2 THR 356 far 0 100 0 - 9.1-15.9 HG LEU 118 - QG2 THR 56 far 0 87 0 - 9.2-13.6 HB3 PRO 112 - QG2 THR 356 far 0 99 0 - 9.4-14.0 HG LEU 122 - QG2 THR 56 far 0 87 0 - 9.4-14.3 HB3 ARG 103 - QG2 THR 356 far 0 100 0 - 9.6-20.4 Violated in 18 structures by 0.91 A. Peak 1769 from c13no.peaks (6.54, 1.28, 22.46 ppm; 5.36 A increased from 4.77 A): 1 out of 2 assignments used, quality = 0.97: QE TYR 52 + QG2 THR 56 OK 97 100 98 100 3.3-5.9 236=100, 2.2/248=72...(10) QE TYR 52 - QG2 THR 356 lone 2 100 30 7 1.7-9.5 400/827=4, 2.2/248=2 Violated in 1 structures by 0.02 A. Peak 1770 from c13no.peaks (6.86, 1.28, 22.46 ppm; 4.65 A increased from 4.38 A): 1 out of 4 assignments used, quality = 0.99: HE22 GLN 64 + QG2 THR 56 OK 99 99 100 100 2.8-4.7 928=93, 1.7/919=83...(7) HE22 GLN 64 - QG2 THR 356 far 5 99 5 - 2.2-16.0 HZ PHE 92 - QG2 THR 356 far 3 65 5 - 4.5-12.6 HZ PHE 92 - QG2 THR 56 far 0 65 0 - 6.5-8.6 Violated in 1 structures by 0.01 A. Peak 1771 from c13no.peaks (7.34, 1.28, 22.46 ppm; 5.11 A): 0 out of 3 assignments used, quality = 0.00: H ILE 100 - QG2 THR 356 far 0 90 0 - 7.6-15.5 QE PHE 47 - QG2 THR 356 far 0 76 0 - 7.8-16.5 H ILE 100 - QG2 THR 56 far 0 90 0 - 8.0-12.9 Violated in 20 structures by 3.23 A. Peak 1772 from c13no.peaks (7.67, 1.28, 22.46 ppm; 4.60 A increased from 3.68 A): 1 out of 2 assignments used, quality = 0.75: HE21 GLN 64 + QG2 THR 56 OK 75 76 100 99 2.7-4.7 1.7/1770=78, 919=76...(8) HE21 GLN 64 - QG2 THR 356 far 4 76 5 - 1.7-15.1 Violated in 2 structures by 0.01 A. Peak 1773 from c13no.peaks (7.75, 1.28, 22.46 ppm; 3.68 A): 1 out of 8 assignments used, quality = 0.60: H THR 56 + QG2 THR 56 OK 60 60 100 100 1.6-2.9 4.0=79, 3.0/704=65...(13) H ALA 63 - QG2 THR 356 far 4 89 5 - 3.2-12.8 H THR 56 - QG2 THR 356 far 0 60 0 - 4.5-12.1 H HIS 51 - QG2 THR 56 far 0 83 0 - 4.7-7.7 H ALA 63 - QG2 THR 56 far 0 89 0 - 5.0-7.4 H HIS 51 - QG2 THR 356 far 0 83 0 - 5.9-13.0 H ALA 117 - QG2 THR 356 far 0 92 0 - 6.0-15.7 H ALA 117 - QG2 THR 56 far 0 92 0 - 6.8-12.2 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: H LEU 62 - QG2 THR 56 far 16 90 18 - 5.0-6.8 HE1 HIS 51 - QG2 THR 56 poor 16 78 20 - 3.5-8.4 H GLN 64 - QG2 THR 356 far 7 99 8 - 1.5-14.4 H LEU 62 - QG2 THR 356 far 2 90 3 - 4.9-12.3 HE1 HIS 51 - QG2 THR 356 far 2 78 3 - 5.4-13.8 H GLN 64 - QG2 THR 56 far 0 99 0 - 6.0-7.0 H LEU 93 - QG2 THR 56 far 0 100 0 - 9.3-12.3 H LEU 93 - QG2 THR 356 far 0 100 0 - 9.8-14.0 Violated in 15 structures by 0.10 A. Peak 1775 from c13no.peaks (8.44, 1.28, 22.46 ppm; 4.76 A): 2 out of 4 assignments used, quality = 0.97: H GLU 53 + QG2 THR 56 OK 90 95 98 97 1.7-4.2 2093/2078=64...(8) H GLU 54 + QG2 THR 56 OK 68 100 70 97 4.3-6.1 4.5/2078=58, 4.7/2081=48...(9) H GLU 54 - QG2 THR 356 far 7 100 8 - 2.9-10.8 H GLU 53 - QG2 THR 356 far 2 95 3 - 3.6-10.6 Violated in 0 structures by 0.00 A. Peak 1776 from c13no.peaks (8.59, 1.28, 22.46 ppm; 4.48 A): 1 out of 3 assignments used, quality = 0.96: H GLU 60 + QG2 THR 56 OK 96 99 98 100 1.7-4.9 865=96, 2251/2233=66...(9) H GLU 60 - QG2 THR 356 far 0 99 0 - 5.4-10.8 H CYS 69 - QG2 THR 356 far 0 100 0 - 7.7-20.0 Violated in 1 structures by 0.02 A. Peak 1777 from c13no.peaks (0.28, -0.65, 21.81 ppm; 3.02 A): 2 out of 6 assignments used, quality = 1.00: QD1 LEU 73 + QD2 LEU 73 OK 99 99 100 100 1.9-2.1 2.1=100 ?HB3 LEU 73 + QD2 LEU 73 OK 30 39 100 77 2.6-3.2 1635/2937=17...(19) HB3 ARG 44 - QD2 LEU 73 far 0 96 0 - 5.9-8.1 QD2 LEU 62 - QD2 LEU 73 far 0 100 0 - 8.4-10.4 QD2 LEU 62 - QD2 LEU 373 far 0 100 0 - 9.9-13.7 QD1 LEU 73 - QD2 LEU 373 far 0 99 0 - 10.0-17.4 Violated in 0 structures by 0.00 A. Peak 1780 from c13no.peaks (0.98, -0.65, 21.81 ppm; 3.38 A): 2 out of 5 assignments used, quality = 1.00: ?HB3 LEU 73 + QD2 LEU 73 OK 100 100 100 100 2.6-3.2 1894=78, 1895/2.1=75...(15) QD2 LEU 87 + QD2 LEU 73 OK 87 87 100 100 1.5-2.5 3134=87, 3110/2.1=64...(26) QD2 LEU 68 - QD2 LEU 73 far 0 91 0 - 5.8-9.0 QD2 LEU 68 - QD2 LEU 373 far 0 91 0 - 7.8-20.1 HG LEU 65 - QD2 LEU 73 far 0 99 0 - 8.2-11.1 Violated in 0 structures by 0.00 A. Peak 1781 from c13no.peaks (1.30, -0.65, 21.81 ppm; 3.78 A): 1 out of 2 assignments used, quality = 0.32: ?HB3 LEU 73 + QD2 LEU 73 OK 32 87 100 37 2.6-3.2 1076/1072=11...(5) HG3 GLN 91 - QD2 LEU 73 far 0 77 0 - 8.4-10.6 Violated in 0 structures by 0.00 A. Peak 1782 from c13no.peaks (1.77, -0.65, 21.81 ppm; 3.77 A increased from 3.35 A): 2 out of 12 assignments used, quality = 1.00: QE MET 83 + QD2 LEU 73 OK 100 100 100 100 3.2-3.8 2937=99, 8122/3.1=71...(22) HB2 LEU 86 + QD2 LEU 73 OK 65 98 68 99 3.0-4.6 3055/3068=62...(11) QB LEU 84 - QD2 LEU 73 far 4 87 5 - 4.3-5.2 HG2 ARG 78 - QD2 LEU 73 far 0 99 0 - 6.2-8.0 HG2 ARG 70 - QD2 LEU 73 far 0 62 0 - 6.3-8.3 HB3 ARG 74 - QD2 LEU 73 far 0 70 0 - 6.8-7.6 QB ARG 48 - QD2 LEU 73 far 0 96 0 - 7.6-9.4 HG2 ARG 70 - QD2 LEU 373 far 0 62 0 - 7.9-22.4 QE MET 83 - QD2 LEU 373 far 0 100 0 - 8.3-17.4 QB LEU 84 - QD2 LEU 373 far 0 87 0 - 8.4-16.0 HB3 GLU 41 - QD2 LEU 73 far 0 75 0 - 8.8-10.8 QB ARG 48 - QD2 LEU 373 far 0 96 0 - 9.9-22.6 Violated in 0 structures by 0.00 A. Peak 1783 from c13no.peaks (3.23, -0.65, 21.81 ppm; 3.36 A): 1 out of 5 assignments used, quality = 1.00: HA LEU 73 + QD2 LEU 73 OK 100 100 100 100 1.8-3.6 238=92, 1922/2.1=50...(32) HD2 ARG 70 - QD2 LEU 73 far 0 99 0 - 5.8-8.6 QD ARG 46 - QD2 LEU 373 far 0 79 0 - 7.8-26.8 HD2 ARG 70 - QD2 LEU 373 far 0 99 0 - 9.0-22.1 QD ARG 46 - QD2 LEU 73 far 0 79 0 - 9.3-11.7 Violated in 1 structures by 0.01 A. Peak 1784 from c13no.peaks (3.68, -0.65, 21.81 ppm; 3.96 A): 1 out of 2 assignments used, quality = 0.92: HA MET 83 + QD2 LEU 73 OK 92 92 100 100 2.3-3.2 2973=91, 3062/3068=56...(23) HD3 PRO 40 - QD2 LEU 73 far 0 79 0 - 7.1-8.6 Violated in 0 structures by 0.00 A. Peak 1785 from c13no.peaks (4.21, -0.65, 21.81 ppm; 5.50 A increased from 5.23 A): 1 out of 6 assignments used, quality = 0.89: HA LEU 86 + QD2 LEU 73 OK 89 89 100 100 4.8-5.7 3.0/1101=87, 4.0/3068=86...(8) HA GLU 67 - QD2 LEU 73 far 0 99 0 - 8.1-9.5 HA GLU 76 - QD2 LEU 373 far 0 93 0 - 8.3-23.8 HA3 GLY 39 - QD2 LEU 73 far 0 99 0 - 8.9-10.2 HA GLU 67 - QD2 LEU 373 far 0 99 0 - 9.5-22.5 HA GLU 76 - QD2 LEU 73 far 0 93 0 - 9.6-10.0 Violated in 11 structures by 0.11 A. Peak 1786 from c13no.peaks (7.17, -0.65, 21.81 ppm; 4.11 A): 2 out of 3 assignments used, quality = 0.99: HD1 TRP 72 + QD2 LEU 73 OK 95 96 100 100 2.8-4.5 227=88, 2.6/262=48...(14) H LEU 86 + QD2 LEU 73 OK 72 72 100 100 3.5-4.4 1101=61, 4.4/3068=50...(14) HZ PHE 47 - QD2 LEU 73 far 0 92 0 - 6.1-7.2 Violated in 0 structures by 0.00 A. Peak 1787 from c13no.peaks (7.37, -0.65, 21.81 ppm; 4.35 A): 2 out of 6 assignments used, quality = 1.00: HZ2 TRP 72 + QD2 LEU 73 OK 99 99 100 100 2.2-2.7 198=99, 2.5/207=74...(24) HH2 TRP 72 + QD2 LEU 73 OK 64 64 100 100 3.5-4.2 2.5/198=76, 207=65...(20) H TRP 72 - QD2 LEU 73 far 2 70 3 - 4.9-5.6 QE PHE 47 - QD2 LEU 73 far 0 100 0 - 5.7-6.6 H GLU 67 - QD2 LEU 73 far 0 87 0 - 8.5-9.6 HH2 TRP 72 - QD2 LEU 373 far 0 64 0 - 10.0-23.1 Violated in 0 structures by 0.00 A. Peak 1788 from c13no.peaks (7.57, -0.65, 21.81 ppm; 4.75 A): 1 out of 1 assignment used, quality = 1.00: H LEU 87 + QD2 LEU 73 OK 100 100 100 100 3.6-4.5 1102=100, 1106/3134=77...(15) Violated in 2 structures by 0.02 A. Peak 1789 from c13no.peaks (8.00, -0.65, 21.81 ppm; 4.18 A increased from 3.93 A): 1 out of 2 assignments used, quality = 0.99: H LEU 73 + QD2 LEU 73 OK 99 99 100 100 3.3-4.2 106=96, 1928/2.1=84...(20) H ARG 78 - QD2 LEU 73 far 0 59 0 - 6.4-7.4 Violated in 3 structures by 0.00 A. Peak 1790 from c13no.peaks (8.35, -0.65, 21.81 ppm; 5.13 A): 1 out of 2 assignments used, quality = 0.99: H ARG 74 + QD2 LEU 73 OK 99 99 100 100 4.5-5.1 1001=100, 3.6/1783=87...(10) H ARG 48 - QD2 LEU 73 far 0 87 0 - 8.5-10.0 Violated in 0 structures by 0.00 A. Peak 1791 from c13no.peaks (10.33, -0.65, 21.81 ppm; 5.10 A): 1 out of 1 assignment used, quality = 0.98: HE1 TRP 72 + QD2 LEU 73 OK 98 98 100 100 1.8-3.3 262=99, 2.8/198=88...(16) Violated in 0 structures by 0.00 A. Peak 1792 from c13no.peaks (7.88, 1.44, 18.36 ppm; 2.70 A): 2 out of 7 assignments used, quality = 0.95: H ALA 42 + QB ALA 42 OK 90 100 100 91 2.0-2.0 700=87, 4.6/698=15...(5) H ALA 43 + QB ALA 42 OK 52 78 100 67 2.4-2.9 3.6=44, 4.6/700=18...(5) H VAL 119 - QB ALA 402 far 0 43 0 - 6.3-21.7 HE21 GLN 71 - QB ALA 42 far 0 89 0 - 6.9-9.0 H VAL 119 - QB ALA 102 far 0 43 0 - 7.6-10.1 H GLU 85 - QB ALA 402 far 0 64 0 - 7.8-27.8 H GLU 85 - QB ALA 342 far 0 99 0 - 8.7-27.4 Violated in 0 structures by 0.00 A. Peak 1793 from c13no.peaks (8.51, 1.44, 18.36 ppm; 4.77 A increased from 4.01 A): 1 out of 6 assignments used, quality = 0.56: H GLN 101 + QB ALA 102 OK 56 61 100 92 4.0-4.6 457/2.9=84, 469/3448=50 H GLY 127 - QB ALA 102 far 4 52 8 - 4.1-16.6 H ALA 116 - QB ALA 402 far 0 67 0 - 7.5-22.2 H LEU 89 - QB ALA 402 far 0 67 0 - 9.0-24.4 H LEU 68 - QB ALA 42 far 0 100 0 - 9.2-10.7 H GLN 59 - QB ALA 402 far 0 52 0 - 9.6-21.7 Violated in 0 structures by 0.00 A. Peak 1794 from c13no.peaks (7.37, 1.45, 18.62 ppm; 3.23 A): 1 out of 5 assignments used, quality = 0.97: H ARG 103 + QB ALA 102 OK 97 97 100 99 2.4-2.9 242=97, 230/2.9=52...(5) H ILE 100 - QB ALA 102 far 0 100 0 - 4.1-5.0 H TRP 72 - QB ALA 42 far 0 47 0 - 6.3-7.6 QE PHE 47 - QB ALA 42 far 0 67 0 - 9.3-10.2 HZ2 TRP 72 - QB ALA 42 far 0 67 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 1795 from c13no.peaks (8.09, 1.45, 18.62 ppm; 2.95 A): 1 out of 3 assignments used, quality = 0.99: H ALA 102 + QB ALA 102 OK 99 99 100 100 2.0-2.2 2.9=100 H GLY 106 - QB ALA 102 far 0 76 0 - 4.6-5.7 H LEU 45 - QB ALA 42 far 0 47 0 - 4.8-5.0 Violated in 0 structures by 0.00 A. Peak 1796 from c13no.peaks (2.38, 1.45, 18.62 ppm; 4.98 A increased from 4.20 A): 2 out of 9 assignments used, quality = 0.93: QG GLN 105 + QB ALA 102 OK 78 78 100 100 3.6-4.9 4095/2.1=96, 4097=76...(9) HB2 PRO 98 + QB ALA 102 OK 69 81 95 90 2.5-5.2 2.3/3448=77, ~3437=47, ~484=21 HG2 GLN 101 - QB ALA 102 far 0 100 0 - 5.7-6.3 HG2 GLU 85 - QB ALA 402 far 0 96 0 - 6.7-29.0 HG2 GLU 114 - QB ALA 402 far 0 96 0 - 7.7-27.1 HG2 GLU 85 - QB ALA 342 far 0 60 0 - 7.7-29.6 HB2 PRO 58 - QB ALA 102 far 0 92 0 - 8.8-11.7 HB2 PRO 58 - QB ALA 402 far 0 92 0 - 9.2-20.4 HG2 GLU 67 - QB ALA 42 far 0 66 0 - 9.5-11.8 Violated in 0 structures by 0.00 A. Peak 1797 from c13no.peaks (3.25, 1.44, 18.36 ppm; 4.67 A increased from 4.40 A): 2 out of 9 assignments used, quality = 0.85: QD ARG 46 + QB ALA 42 OK 70 99 98 73 3.5-4.6 694/3.6=46, 1580/4.9=31 QD ARG 103 + QB ALA 102 OK 49 66 80 91 2.0-5.9 3552/3558=66...(3) QD ARG 124 - QB ALA 102 far 0 38 0 - 6.6-13.5 HD3 PRO 97 - QB ALA 102 far 0 61 0 - 7.1-8.5 HB2 PHE 47 - QB ALA 42 far 0 68 0 - 7.3-8.1 QD ARG 124 - QB ALA 402 far 0 38 0 - 8.0-20.8 HA LEU 73 - QB ALA 42 far 0 96 0 - 8.6-10.0 HD2 ARG 108 - QB ALA 102 far 0 42 0 - 8.8-13.3 HD2 ARG 70 - QB ALA 42 far 0 85 0 - 9.4-11.6 Violated in 0 structures by 0.00 A. Peak 1799 from c13no.peaks (1.53, 2.61, 42.84 ppm; 4.99 A): 1 out of 6 assignments used, quality = 0.63: HB2 ARG 44 + HD3 ARG 44 OK 63 63 100 100 2.1-4.0 3.6=100 HG3 ARG 70 - HD3 ARG 344 far 0 100 0 - 6.4-29.9 HB3 LEU 68 - HD3 ARG 44 far 0 92 0 - 7.7-10.0 QB ALA 63 - HD3 ARG 344 far 0 85 0 - 8.9-19.8 HB3 ARG 78 - HD3 ARG 344 far 0 100 0 - 9.7-33.5 Violated in 0 structures by 0.00 A. Peak 1800 from c13no.peaks (0.62, 2.61, 42.84 ppm; 4.87 A): 1 out of 3 assignments used, quality = 0.95: HG2 ARG 44 + HD3 ARG 44 OK 95 95 100 100 2.3-3.0 3.0=100 QD2 LEU 65 - HD3 ARG 44 far 0 85 0 - 8.6-10.9 Violated in 0 structures by 0.00 A. Peak 1801 from c13no.peaks (0.28, 2.61, 42.84 ppm; 5.07 A): 2 out of 4 assignments used, quality = 0.97: HB3 ARG 44 + HD3 ARG 44 OK 92 92 100 100 2.4-3.9 3.6=100 QD1 LEU 73 + HD3 ARG 44 OK 66 100 73 91 4.1-6.1 206/200=56, 195/186=55...(5) QD1 LEU 73 - HD3 ARG 344 far 0 100 0 - 9.4-25.0 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 1 assignment used, quality = 1.00: HG3 ARG 44 + HD3 ARG 44 OK 100 100 100 100 2.2-2.6 3.0=100 Violated in 0 structures by 0.00 A. Peak 1803 from c13no.peaks (3.19, 2.61, 42.84 ppm; 4.27 A): 1 out of 4 assignments used, quality = 0.97: HD2 ARG 44 + HD3 ARG 44 OK 97 97 100 100 1.8-1.8 1.8=100 HD3 ARG 70 - HD3 ARG 344 far 0 60 0 - 6.6-30.5 HD3 PRO 75 - HD3 ARG 344 far 0 92 0 - 7.1-28.5 QD ARG 74 - HD3 ARG 44 far 0 100 0 - 7.8-11.0 Violated in 0 structures by 0.00 A. Peak 1804 from c13no.peaks (2.62, 3.18, 42.84 ppm; 4.27 A): 1 out of 5 assignments used, quality = 0.99: HD3 ARG 44 + HD2 ARG 44 OK 99 99 100 100 1.8-1.8 1.8=100 HB2 CYS 69 - HD2 ARG 44 far 0 92 0 - 6.2-9.9 HB2 CYS 69 - HD2 ARG 344 far 0 92 0 - 8.6-28.7 HB3 PHE 50 - HD2 ARG 44 far 0 100 0 - 9.3-13.9 HG2 MET 83 - HD2 ARG 44 far 0 81 0 - 9.9-12.2 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 8 assignments used, quality = 0.71: HB2 ARG 44 + HD2 ARG 44 OK 71 71 100 100 2.3-3.8 3.6=100 HB3 LYS 80 - HD2 ARG 344 far 2 60 3 - 3.1-28.4 HG3 ARG 70 - HD2 ARG 344 far 0 100 0 - 6.1-28.7 HB3 LEU 68 - HD2 ARG 44 far 0 96 0 - 6.5-9.7 QB ALA 63 - HD2 ARG 344 far 0 78 0 - 8.1-19.4 HB3 ARG 78 - HD2 ARG 344 far 0 100 0 - 9.6-33.8 Violated in 0 structures by 0.00 A. Peak 1806 from c13no.peaks (0.30, 1.50, 29.57 ppm; 4.70 A): 1 out of 4 assignments used, quality = 1.00: HB3 ARG 44 + HB2 ARG 44 OK 100 100 100 100 1.8-1.8 1.8=100 QD1 LEU 73 - HB2 ARG 44 far 2 87 3 - 4.9-7.6 QD1 LEU 73 - HB2 ARG 344 far 0 87 0 - 9.5-25.9 Violated in 0 structures by 0.00 A. Peak 1807 from c13no.peaks (2.74, 1.50, 29.57 ppm; 5.00 A): 2 out of 3 assignments used, quality = 1.00: HA ARG 44 + HB2 ARG 44 OK 100 100 100 100 2.5-3.0 3.0=100 QB PRO 40 + HB2 ARG 44 OK 41 100 85 49 3.0-6.3 1812/1.8=19, 1827/3.0=19...(4) HB3 TRP 72 - HB2 ARG 44 poor 18 68 48 55 3.9-6.2 2643/4.0=34, 1827/3.0=18...(4) 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 2.3-3.8 3.6=100 HD3 ARG 70 - HB2 ARG 344 far 2 63 3 - 5.5-31.7 HD3 PRO 75 - HB2 ARG 344 far 0 93 0 - 6.7-30.1 QD ARG 74 - HB2 ARG 44 far 0 100 0 - 8.8-12.0 QD ARG 74 - HB2 ARG 344 far 0 100 0 - 10.0-32.6 Violated in 0 structures by 0.00 A. Peak 1809 from c13no.peaks (3.03, 2.73, 60.63 ppm; 5.05 A): 1 out of 2 assignments used, quality = 0.99: HB3 PHE 47 + HA ARG 44 OK 99 100 100 99 2.3-3.1 1.8/1810=88, 4.1/1846=53...(9) HD3 ARG 66 - HA ARG 344 far 5 99 5 - 5.1-22.4 Violated in 0 structures by 0.00 A. Peak 1810 from c13no.peaks (3.28, 2.73, 60.63 ppm; 4.70 A): 1 out of 3 assignments used, quality = 0.96: HB2 PHE 47 + HA ARG 44 OK 96 99 100 97 2.6-4.6 1.8/1809=71, 674/1846=49...(8) QD ARG 46 - HA ARG 44 far 0 71 0 - 5.8-7.1 HB2 PHE 50 - HA ARG 44 far 0 83 0 - 8.3-10.2 Violated in 4 structures by 0.03 A. Peak 1811 from c13no.peaks (1.50, 0.29, 29.57 ppm; 4.61 A): 1 out of 5 assignments used, quality = 1.00: HB2 ARG 44 + HB3 ARG 44 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LYS 80 - HB3 ARG 344 far 3 100 3 - 4.5-30.0 HB3 LEU 68 - HB3 ARG 44 far 0 89 0 - 6.7-8.8 Violated in 0 structures by 0.00 A. Peak 1812 from c13no.peaks (2.74, 0.29, 29.57 ppm; 4.88 A): 2 out of 3 assignments used, quality = 1.00: HA ARG 44 + HB3 ARG 44 OK 100 100 100 100 2.3-3.0 3.0=100 QB PRO 40 + HB3 ARG 44 OK 29 100 60 48 3.3-6.1 1807/1.8=20, 1827/3.0=18...(4) HB3 TRP 72 - HB3 ARG 44 poor 17 68 25 - 4.4-6.4 Violated in 0 structures by 0.00 A. Peak 1813 from c13no.peaks (2.62, 0.29, 29.57 ppm; 5.49 A): 1 out of 3 assignments used, quality = 0.99: HD3 ARG 44 + HB3 ARG 44 OK 99 99 100 100 2.4-3.9 3.6=100 HB2 CYS 69 - HB3 ARG 44 far 0 92 0 - 7.2-10.7 HB2 CYS 69 - HB3 ARG 344 far 0 92 0 - 8.1-28.8 Violated in 0 structures by 0.00 A. Peak 1815 from c13no.peaks (-0.76, 0.29, 29.57 ppm; 5.46 A): 1 out of 1 assignment used, quality = 1.00: HG3 ARG 44 + HB3 ARG 44 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1816 from c13no.peaks (0.60, 3.18, 42.84 ppm; 5.01 A): 1 out of 4 assignments used, quality = 1.00: HG2 ARG 44 + HD2 ARG 44 OK 100 100 100 100 2.2-3.0 3.0=100 QD2 LEU 65 - HD2 ARG 44 far 0 99 0 - 7.5-10.5 Violated in 0 structures by 0.00 A. Peak 1817 from c13no.peaks (-0.74, 3.18, 42.84 ppm; 5.08 A): 1 out of 1 assignment used, quality = 0.99: HG3 ARG 44 + HD2 ARG 44 OK 99 99 100 100 2.3-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 1818 from c13no.peaks (1.75, 3.18, 42.84 ppm; 4.15 A): 0 out of 11 assignments used, quality = 0.00: QD LYS 80 - HD2 ARG 344 far 7 100 8 - 1.9-25.9 HG2 ARG 70 - HD2 ARG 344 far 0 100 0 - 5.1-27.6 HB2 LEU 86 - HD2 ARG 44 far 0 85 0 - 6.5-9.5 QB LEU 84 - HD2 ARG 344 far 0 97 0 - 6.6-23.7 QE MET 83 - HD2 ARG 344 far 0 63 0 - 6.6-25.2 HB2 LEU 45 - HD2 ARG 44 far 0 97 0 - 7.5-8.7 QB LEU 84 - HD2 ARG 44 far 0 97 0 - 8.0-10.4 QE MET 83 - HD2 ARG 44 far 0 63 0 - 8.8-10.4 HG LEU 89 - HD2 ARG 344 far 0 93 0 - 9.8-30.9 Violated in 17 structures by 1.55 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: QG PRO 75 - HD2 ARG 344 far 12 97 13 - 3.4-25.3 QB ARG 70 - HD2 ARG 344 far 0 100 0 - 6.2-26.0 QB GLU 76 - HD2 ARG 344 far 0 93 0 - 7.0-28.2 QB ARG 70 - HD2 ARG 44 far 0 100 0 - 9.4-11.8 QB GLN 82 - HD2 ARG 344 far 0 78 0 - 9.4-30.6 Violated in 18 structures by 3.35 A. Peak 1820 from c13no.peaks (2.24, 2.61, 42.84 ppm; 5.17 A): 0 out of 4 assignments used, quality = 0.00: HB2 MET 83 - HD3 ARG 44 far 0 90 0 - 8.2-11.1 HG3 GLU 81 - HD3 ARG 344 far 0 90 0 - 8.2-33.2 HB2 MET 83 - HD3 ARG 344 far 0 90 0 - 8.9-29.8 HG3 GLU 67 - HD3 ARG 344 far 0 87 0 - 9.1-29.8 Violated in 20 structures by 3.73 A. Peak 1821 from c13no.peaks (0.30, -0.75, 26.01 ppm; 5.50 A): 2 out of 3 assignments used, quality = 0.99: HB3 ARG 44 + HG3 ARG 44 OK 97 97 100 100 2.4-3.0 3.0=100 QD1 LEU 73 + HG3 ARG 44 OK 55 73 98 77 4.0-5.4 195/199=51, 261/263=43 Violated in 0 structures by 0.00 A. Peak 1822 from c13no.peaks (0.61, -0.75, 26.01 ppm; 4.44 A): 1 out of 3 assignments used, quality = 0.99: HG2 ARG 44 + HG3 ARG 44 OK 99 99 100 100 1.8-1.8 1.8=100 QD2 LEU 65 - HG3 ARG 44 far 0 95 0 - 7.2-9.4 Violated in 0 structures by 0.00 A. Peak 1823 from c13no.peaks (1.50, -0.75, 26.01 ppm; 5.23 A): 1 out of 4 assignments used, quality = 1.00: HB2 ARG 44 + HG3 ARG 44 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 LYS 80 - HG3 ARG 344 far 3 100 3 - 5.6-27.5 HB3 LEU 68 - HG3 ARG 44 far 2 89 3 - 5.8-7.8 Violated in 0 structures by 0.00 A. Peak 1824 from c13no.peaks (1.59, -0.75, 26.01 ppm; 5.22 A): 1 out of 7 assignments used, quality = 0.73: QB ALA 43 + HG3 ARG 44 OK 73 85 98 89 3.3-5.5 3.6/707=69, 1825/3.0=40...(4) QG ARG 48 - HG3 ARG 44 poor 19 63 30 - 4.0-8.7 HG LEU 45 - HG3 ARG 44 far 4 71 5 - 5.8-9.3 QG ARG 66 - HG3 ARG 344 far 0 100 0 - 6.8-19.7 QG ARG 74 - HG3 ARG 44 far 0 100 0 - 7.8-11.0 QG ARG 74 - HG3 ARG 344 far 0 100 0 - 10.0-28.7 Violated in 5 structures by 0.06 A. Peak 1825 from c13no.peaks (1.60, 0.29, 29.57 ppm; 5.50 A increased from 5.01 A): 2 out of 9 assignments used, quality = 0.99: QB ALA 43 + HB3 ARG 44 OK 98 99 100 98 4.3-5.5 716/4.0=88, 1824/3.0=67...(6) HG LEU 45 + HB3 ARG 44 OK 43 95 68 67 3.4-6.9 1949/4.6=66 HG2 LYS 80 - HB3 ARG 344 far 2 83 3 - 6.1-31.5 QG ARG 48 - HB3 ARG 44 lone 0 90 50 1 4.0-8.0 QG ARG 66 - HB3 ARG 344 far 0 97 0 - 6.6-21.6 QG ARG 74 - HB3 ARG 344 far 0 90 0 - 8.1-31.1 QG ARG 74 - HB3 ARG 44 far 0 90 0 - 8.5-12.2 Violated in 0 structures by 0.00 A. Peak 1826 from c13no.peaks (2.62, -0.75, 26.01 ppm; 5.17 A): 1 out of 4 assignments used, quality = 0.99: HD3 ARG 44 + HG3 ARG 44 OK 99 99 100 100 2.2-2.6 3.0=100 HB2 CYS 69 - HG3 ARG 44 far 5 92 5 - 5.1-8.4 HB2 CYS 69 - HG3 ARG 344 far 0 92 0 - 9.6-27.9 HB3 PHE 50 - HG3 ARG 44 far 0 100 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 1827 from c13no.peaks (2.74, -0.75, 26.01 ppm; 4.87 A): 3 out of 3 assignments used, quality = 1.00: HA ARG 44 + HG3 ARG 44 OK 100 100 100 100 2.0-2.6 4.0=100 QB PRO 40 + HG3 ARG 44 OK 57 100 100 56 3.1-5.2 251/263=20, 1830/1.8=17...(5) HB3 TRP 72 + HG3 ARG 44 OK 53 68 98 80 2.8-5.2 5.3/263=38, 6.5/199=29...(6) Violated in 0 structures by 0.00 A. Peak 1828 from c13no.peaks (3.19, -0.75, 26.01 ppm; 5.07 A): 1 out of 5 assignments used, quality = 1.00: HD2 ARG 44 + HG3 ARG 44 OK 100 100 100 100 2.3-2.8 3.0=100 HD3 ARG 70 - HG3 ARG 344 far 0 78 0 - 7.0-29.0 QD ARG 74 - HG3 ARG 44 far 0 98 0 - 7.0-10.8 HD3 PRO 75 - HG3 ARG 344 far 0 99 0 - 8.0-27.8 HD3 ARG 70 - HG3 ARG 44 far 0 78 0 - 9.4-12.3 Violated in 0 structures by 0.00 A. Peak 1829 from c13no.peaks (-0.75, 0.60, 26.01 ppm; 4.64 A): 1 out of 1 assignment used, quality = 1.00: HG3 ARG 44 + HG2 ARG 44 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1830 from c13no.peaks (2.74, 0.60, 26.01 ppm; 4.81 A): 3 out of 3 assignments used, quality = 1.00: HA ARG 44 + HG2 ARG 44 OK 100 100 100 100 2.4-3.6 4.0=100 QB PRO 40 + HG2 ARG 44 OK 33 100 70 47 2.4-6.0 1827/1.8=21, 1807/3.0=16...(4) HB3 TRP 72 + HG2 ARG 44 OK 22 68 70 46 2.8-6.4 2643/4.9=27, 1827/1.8=20 Violated in 0 structures by 0.00 A. Peak 1831 from c13no.peaks (2.61, 0.60, 26.01 ppm; 4.10 A): 1 out of 3 assignments used, quality = 1.00: HD3 ARG 44 + HG2 ARG 44 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 CYS 69 - HG2 ARG 44 far 0 98 0 - 6.5-10.1 HB2 CYS 69 - HG2 ARG 344 far 0 98 0 - 8.3-29.2 Violated in 0 structures by 0.00 A. Peak 1832 from c13no.peaks (7.20, 2.61, 42.84 ppm; 5.50 A): 1 out of 3 assignments used, quality = 0.67: HD1 TRP 72 + HD3 ARG 44 OK 67 68 100 98 4.3-5.6 2.6/1836=76, 5.0/186=63...(5) HZ PHE 47 - HD3 ARG 44 far 0 76 0 - 7.0-9.6 H LEU 86 - HD3 ARG 44 far 0 95 0 - 8.3-10.0 Violated in 5 structures by 0.03 A. Peak 1833 from c13no.peaks (7.38, 2.61, 42.84 ppm; 4.89 A): 2 out of 4 assignments used, quality = 0.99: HH2 TRP 72 + HD3 ARG 44 OK 92 92 100 100 2.9-4.3 200=92, 184/1.8=83...(9) HZ2 TRP 72 + HD3 ARG 44 OK 87 87 100 100 3.0-4.2 186=87, 2.5/200=80...(10) QE PHE 47 - HD3 ARG 44 far 7 93 8 - 4.9-7.7 H GLU 67 - HD3 ARG 344 far 0 100 0 - 8.1-26.1 Violated in 0 structures by 0.00 A. Peak 1834 from c13no.peaks (8.45, 2.61, 42.84 ppm; 5.36 A): 1 out of 1 assignment used, quality = 0.71: H ARG 44 + HD3 ARG 44 OK 71 71 100 100 4.1-5.1 715/3.6=81, 3.0/1149=78...(7) Violated in 0 structures by 0.00 A. Peak 1835 from c13no.peaks (8.63, 2.61, 42.84 ppm; 4.82 A): 1 out of 1 assignment used, quality = 1.00: HE ARG 44 + HD3 ARG 44 OK 100 100 100 100 2.3-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 1836 from c13no.peaks (10.34, 2.61, 42.84 ppm; 5.41 A): 1 out of 1 assignment used, quality = 0.97: HE1 TRP 72 + HD3 ARG 44 OK 97 97 100 100 3.5-4.9 2.8/186=89, 253=76...(9) Violated in 0 structures by 0.00 A. Peak 1837 from c13no.peaks (7.25, 3.18, 42.84 ppm; 5.50 A): 0 out of 1 assignment used, quality = 0.00: QD PHE 47 - HD2 ARG 44 lone 5 99 65 8 3.4-7.0 2.2/1838=7 Violated in 11 structures by 0.49 A. Peak 1838 from c13no.peaks (7.38, 3.18, 42.84 ppm; 5.11 A): 2 out of 4 assignments used, quality = 0.99: HH2 TRP 72 + HD2 ARG 44 OK 92 92 100 100 3.1-4.6 200/1.8=85, 184=74...(6) HZ2 TRP 72 + HD2 ARG 44 OK 87 87 100 100 3.0-5.0 186/1.8=83, 185=72...(9) QE PHE 47 - HD2 ARG 44 poor 16 93 23 75 4.1-7.9 2.2/1837=68, 1843/5.3=22 H GLU 67 - HD2 ARG 344 far 0 100 0 - 8.2-25.3 Violated in 0 structures by 0.00 A. Peak 1839 from c13no.peaks (8.65, 3.18, 42.84 ppm; 5.31 A): 1 out of 2 assignments used, quality = 0.93: HE ARG 44 + HD2 ARG 44 OK 93 93 100 100 2.3-2.9 2.9=100 H ARG 66 - HD2 ARG 344 far 0 60 0 - 9.7-24.3 Violated in 0 structures by 0.00 A. Peak 1840 from c13no.peaks (8.12, 1.50, 29.57 ppm; 4.95 A): 1 out of 1 assignment used, quality = 0.93: H LEU 45 + HB2 ARG 44 OK 93 93 100 100 2.8-3.8 4.6=100 Violated in 0 structures by 0.00 A. Peak 1841 from c13no.peaks (8.43, 1.50, 29.57 ppm; 4.74 A): 1 out of 1 assignment used, quality = 0.99: H ARG 44 + HB2 ARG 44 OK 99 99 100 100 2.1-3.6 4.0=100 Violated in 0 structures by 0.00 A. Peak 1842 from c13no.peaks (7.20, 2.73, 60.63 ppm; 5.19 A): 0 out of 3 assignments used, quality = 0.00: HZ PHE 47 - HA ARG 44 far 2 92 3 - 5.7-7.6 HD1 TRP 72 - HA ARG 44 far 0 87 0 - 6.0-7.4 H LEU 86 - HA ARG 44 far 0 100 0 - 9.5-10.7 Violated in 20 structures by 0.75 A. Peak 1843 from c13no.peaks (7.36, 2.73, 60.63 ppm; 5.50 A increased from 5.23 A): 1 out of 5 assignments used, quality = 0.88: QE PHE 47 + HA ARG 44 OK 88 97 98 93 4.0-5.7 4.4/1810=66, 4.4/1809=62...(5) HZ2 TRP 72 - HA ARG 44 far 10 99 10 - 5.8-7.5 H TRP 72 - HA ARG 44 far 9 95 10 - 5.7-6.9 H GLU 67 - HA ARG 344 far 0 60 0 - 7.7-24.9 H GLU 67 - HA ARG 44 far 0 60 0 - 9.4-10.9 Violated in 1 structures by 0.01 A. Peak 1844 from c13no.peaks (8.12, 2.73, 60.63 ppm; 5.07 A): 1 out of 1 assignment used, quality = 0.93: H LEU 45 + HA ARG 44 OK 93 93 100 100 3.5-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 1845 from c13no.peaks (8.44, 2.73, 60.63 ppm; 4.51 A): 1 out of 1 assignment used, quality = 0.89: H ARG 44 + HA ARG 44 OK 89 89 100 100 2.7-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 1846 from c13no.peaks (7.65, 2.73, 60.63 ppm; 5.32 A): 1 out of 1 assignment used, quality = 1.00: H PHE 47 + HA ARG 44 OK 100 100 100 100 3.4-4.3 676=76, 674/1810=71...(8) Violated in 0 structures by 0.00 A. Peak 1847 from c13no.peaks (7.54, 2.73, 60.63 ppm; 5.50 A): 1 out of 1 assignment used, quality = 0.99: H ARG 46 + HA ARG 44 OK 99 99 100 100 4.6-5.1 663=99, 126/3.6=92...(6) Violated in 0 structures by 0.00 A. Peak 1848 from c13no.peaks (8.11, 0.29, 29.57 ppm; 5.41 A): 1 out of 1 assignment used, quality = 1.00: H LEU 45 + HB3 ARG 44 OK 100 100 100 100 2.5-4.0 4.6=100 Violated in 0 structures by 0.00 A. Peak 1849 from c13no.peaks (8.43, 0.29, 29.57 ppm; 4.92 A): 1 out of 1 assignment used, quality = 1.00: H ARG 44 + HB3 ARG 44 OK 100 100 100 100 2.1-3.6 4.0=100 Violated in 0 structures by 0.00 A. Peak 1850 from c13no.peaks (8.11, 0.60, 26.01 ppm; 5.15 A): 1 out of 1 assignment used, quality = 1.00: H LEU 45 + HG2 ARG 44 OK 100 100 100 100 3.4-5.0 4.8=100 Violated in 0 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): 1 out of 11 assignments used, quality = 1.00: QD PHE 92 + HA LEU 62 OK 100 100 100 100 1.6-5.1 2308/779=72...(16) QD PHE 92 - HA LEU 362 far 10 100 10 - 4.5-9.3 HE22 GLN 59 - HA LEU 362 far 7 99 8 - 3.8-11.5 H LEU 96 - HA LEU 362 far 7 92 8 - 4.1-17.4 H PHE 50 - HA LEU 362 far 5 71 8 - 5.3-18.9 HZ PHE 92 - HA LEU 62 far 3 63 5 - 4.3-7.6 HE22 GLN 59 - HA LEU 62 far 2 99 3 - 5.6-9.4 H PHE 50 - HA LEU 62 far 0 71 0 - 6.2-11.1 H PHE 50 - HA LEU 45 far 0 52 0 - 6.6-7.7 HZ PHE 92 - HA LEU 362 far 0 63 0 - 7.6-11.8 H LEU 96 - HA LEU 62 far 0 92 0 - 7.6-10.9 Violated in 1 structures by 0.00 A. Peak 1853 from c13no.peaks (7.36, 3.23, 57.48 ppm; 5.48 A): 2 out of 3 assignments used, quality = 0.99: H TRP 72 + HA LEU 73 OK 95 96 100 99 4.6-4.9 291/3.6=79, 315/3.0=74...(6) HZ2 TRP 72 + HA LEU 73 OK 84 99 85 99 5.4-6.2 198/1783=87, 195/4.1=69...(7) QE PHE 47 - HA LEU 73 far 0 97 0 - 8.8-10.0 Violated in 0 structures by 0.00 A. Peak 1854 from c13no.peaks (7.99, 3.23, 57.48 ppm; 4.26 A): 1 out of 1 assignment used, quality = 1.00: H LEU 73 + HA LEU 73 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1855 from c13no.peaks (8.36, 3.23, 57.48 ppm; 4.93 A): 1 out of 1 assignment used, quality = 0.99: H ARG 74 + HA LEU 73 OK 99 99 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 1856 from c13no.peaks (7.86, 4.19, 57.59 ppm; 3.65 A): 1 out of 2 assignments used, quality = 0.73: H LEU 118 + HA LEU 118 OK 73 73 100 100 2.7-2.9 3.0=100 H GLU 114 - HA LEU 118 far 0 63 0 - 8.3-9.3 Violated in 0 structures by 0.00 A. Peak 1857 from c13no.peaks (7.94, 4.19, 57.59 ppm; 4.02 A): 1 out of 4 assignments used, quality = 0.73: H GLY 121 + HA LEU 118 OK 73 78 100 93 3.0-3.7 619=77, 3909/3.0=27...(6) H VAL 104 - HA LEU 118 far 0 78 0 - 6.0-8.2 H GLY 128 - HA LEU 118 far 0 100 0 - 7.3-20.9 H ALA 115 - HA LEU 118 far 0 100 0 - 7.3-8.1 Violated in 0 structures by 0.00 A. Peak 1858 from c13no.peaks (6.44, 3.97, 57.62 ppm; 5.42 A): 1 out of 1 assignment used, quality = 1.00: HE22 GLN 91 + HA GLN 91 OK 100 100 100 100 1.9-5.2 5.0=100 Violated in 0 structures by 0.00 A. Peak 1859 from c13no.peaks (6.69, 3.97, 57.62 ppm; 5.15 A): 1 out of 4 assignments used, quality = 0.81: HE21 GLN 91 + HA GLN 91 OK 81 81 100 100 1.8-5.1 5.0=100 HE22 GLN 101 - HA GLN 91 far 0 83 0 - 6.4-9.7 HE22 GLN 105 - HA GLN 91 far 0 100 0 - 6.7-11.0 HE21 GLN 91 - HA GLN 391 far 0 81 0 - 9.6-21.2 Violated in 0 structures by 0.00 A. Peak 1860 from c13no.peaks (7.62, 3.97, 57.62 ppm; 5.50 A increased from 5.16 A): 1 out of 3 assignments used, quality = 0.91: H ALA 95 + HA GLN 91 OK 91 100 93 99 3.7-6.1 431/1861=86, 426/3.6=64...(5) HE21 GLN 101 - HA GLN 91 far 2 100 3 - 6.1-10.3 HE21 GLN 59 - HA GLN 391 far 0 100 0 - 7.0-20.0 Violated in 10 structures by 0.18 A. Peak 1861 from c13no.peaks (7.78, 3.97, 57.62 ppm; 4.24 A): 1 out of 6 assignments used, quality = 0.79: H GLY 94 + HA GLN 91 OK 79 100 88 90 3.2-4.1 430/3.6=48, 435=43...(5) H GLU 90 - HA GLN 91 far 5 63 8 - 4.6-5.4 H ALA 117 - HA GLN 391 far 2 92 3 - 4.8-22.1 H ALA 61 - HA GLN 391 far 0 93 0 - 6.3-15.4 H GLU 90 - HA GLN 391 far 0 63 0 - 9.1-22.6 H ALA 61 - HA GLN 91 far 0 93 0 - 9.2-13.1 Violated in 0 structures by 0.00 A. Peak 1862 from c13no.peaks (7.93, 3.97, 57.62 ppm; 4.31 A): 1 out of 6 assignments used, quality = 0.93: H GLN 91 + HA GLN 91 OK 93 93 100 100 2.9-2.9 2.9=100 H ALA 115 - HA GLN 391 far 0 92 0 - 6.1-22.7 H ARG 70 - HA GLN 391 far 0 57 0 - 8.1-24.3 H VAL 119 - HA GLN 391 far 0 60 0 - 9.0-22.5 H ALA 115 - HA GLN 91 far 0 92 0 - 9.3-11.5 H GLN 91 - HA GLN 391 far 0 93 0 - 9.4-22.5 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): 1 out of 6 assignments used, quality = 0.82: H LEU 93 + HA GLN 91 OK 82 92 90 99 3.9-5.5 421/3.6=82, 438/1861=76...(5) H LEU 62 - HA GLN 391 far 10 100 10 - 4.2-16.2 H GLN 64 - HA GLN 391 far 2 97 3 - 5.2-16.7 H LEU 62 - HA GLN 91 far 0 100 0 - 8.2-11.4 H LEU 45 - HA GLN 91 far 0 99 0 - 9.0-10.8 H GLN 64 - HA GLN 91 far 0 97 0 - 9.9-12.7 Violated in 1 structures by 0.00 A. Peak 1864 from c13no.peaks (6.93, 3.75, 57.75 ppm; 4.44 A): 2 out of 6 assignments used, quality = 0.99: QD PHE 92 + HA LEU 93 OK 93 93 100 100 1.8-3.3 440/3.0=66, 148/3261=58...(18) H LEU 96 + HA LEU 93 OK 88 100 90 98 3.1-5.7 3.6/3274=57...(13) HE22 GLN 59 - HA LEU 393 far 13 87 15 - 3.3-19.5 QD PHE 92 - HA LEU 393 far 0 93 0 - 5.7-13.0 HE22 GLN 59 - HA LEU 93 far 0 87 0 - 7.2-11.7 H LEU 96 - HA LEU 393 far 0 100 0 - 7.9-17.0 Violated in 0 structures by 0.00 A. Peak 1865 from c13no.peaks (7.62, 3.75, 57.75 ppm; 5.14 A): 2 out of 7 assignments used, quality = 1.00: H ALA 95 + HA LEU 93 OK 100 100 100 100 3.4-4.7 431/3.6=89, 2.9/3274=82...(14) HE21 GLN 101 + HA LEU 93 OK 64 100 65 99 2.3-7.3 1199/2.9=72...(13) HE21 GLN 59 - HA LEU 393 lone 3 100 23 14 2.7-20.4 3355/3332=9, 3361/3330=5 H ALA 95 - HA LEU 393 far 0 100 0 - 8.2-17.1 HE21 GLN 59 - HA LEU 93 far 0 100 0 - 8.4-13.1 HE21 GLN 101 - HA LEU 393 far 0 100 0 - 8.7-21.1 H LEU 122 - HA LEU 93 far 0 68 0 - 8.9-12.6 Violated in 0 structures by 0.00 A. Peak 1866 from c13no.peaks (7.76, 3.75, 57.75 ppm; 4.95 A): 1 out of 8 assignments used, quality = 0.96: H GLY 94 + HA LEU 93 OK 96 96 100 100 3.2-3.6 3.6=100 H ALA 117 - HA LEU 393 far 0 100 0 - 6.3-21.2 H ALA 117 - HA LEU 93 far 0 100 0 - 6.6-9.1 H GLU 90 - HA LEU 93 far 0 90 0 - 7.2-8.8 H ALA 61 - HA LEU 93 far 0 68 0 - 7.3-12.5 H ALA 61 - HA LEU 393 far 0 68 0 - 8.7-16.3 H GLU 90 - HA LEU 393 far 0 90 0 - 9.8-21.0 H GLY 94 - HA LEU 393 far 0 96 0 - 9.9-18.6 Violated in 0 structures by 0.00 A. Peak 1867 from c13no.peaks (8.13, 3.75, 57.75 ppm; 4.05 A): 1 out of 5 assignments used, quality = 1.00: H LEU 93 + HA LEU 93 OK 100 100 100 100 2.3-2.7 3.0=100 H LEU 62 - HA LEU 93 far 0 96 0 - 6.1-11.2 HE1 HIS 51 - HA LEU 393 far 0 68 0 - 6.6-19.5 H LEU 62 - HA LEU 393 far 0 96 0 - 7.1-16.7 H GLN 64 - HA LEU 93 far 0 100 0 - 10.0-13.9 Violated in 0 structures by 0.00 A. Peak 1868 from c13no.peaks (4.03, 1.39, 42.19 ppm; 4.22 A): 0 out of 3 assignments used, quality = 0.00: HA ALA 43 - HB3 LEU 45 far 0 78 0 - 5.5-6.5 HA GLU 90 - HB3 LEU 345 far 0 96 0 - 8.2-31.5 HD2 PRO 75 - HB3 LEU 345 far 0 68 0 - 9.4-35.0 Violated in 20 structures by 1.90 A. Peak 1869 from c13no.peaks (7.56, 1.39, 42.19 ppm; 4.40 A): 1 out of 2 assignments used, quality = 0.93: H ARG 46 + HB3 LEU 45 OK 93 93 100 100 2.7-4.1 665/1.8=90, 4.6=85...(6) H LEU 87 - HB3 LEU 345 far 0 96 0 - 8.6-31.6 Violated in 0 structures by 0.00 A. Peak 1870 from c13no.peaks (8.12, 1.39, 42.19 ppm; 3.86 A): 1 out of 1 assignment used, quality = 0.99: H LEU 45 + HB3 LEU 45 OK 99 99 100 100 3.1-3.6 4.0=87, 685/1.8=86...(9) Violated in 0 structures by 0.00 A. Peak 1871 from c13no.peaks (8.12, 1.76, 42.19 ppm; 3.37 A): 2 out of 7 assignments used, quality = 1.00: H LEU 62 + HB2 LEU 62 OK 99 99 100 100 2.1-2.6 883=99, 885/1.8=62...(12) H LEU 45 + HB2 LEU 45 OK 93 93 100 100 2.1-2.3 685=91, 687/1.8=57...(12) H LEU 62 - HB2 LEU 362 far 2 99 3 - 3.9-8.0 H LEU 93 - HB2 LEU 62 far 0 98 0 - 4.0-10.9 H GLN 64 - HB2 LEU 62 far 0 100 0 - 4.8-6.4 H LEU 93 - HB2 LEU 362 far 0 98 0 - 4.9-17.0 H GLN 64 - HB2 LEU 362 far 0 100 0 - 6.0-11.0 Violated in 0 structures by 0.00 A. Peak 1872 from c13no.peaks (7.56, 1.76, 42.19 ppm; 4.16 A): 1 out of 4 assignments used, quality = 0.93: H ARG 46 + HB2 LEU 45 OK 93 93 100 100 2.3-3.0 665=91, 667/1.8=71...(8) H LEU 87 - HB2 LEU 62 far 0 95 0 - 9.4-12.6 H LEU 87 - HB2 LEU 345 far 0 96 0 - 9.6-31.3 H LEU 87 - HB2 LEU 362 far 0 95 0 - 9.7-17.3 Violated in 0 structures by 0.00 A. Peak 1873 from c13no.peaks (3.96, 1.31, 42.19 ppm; 4.02 A): 2 out of 10 assignments used, quality = 0.63: HA GLN 59 + HB3 LEU 62 OK 50 100 50 99 2.6-5.4 2198/1.8=80, 2196/3.1=51...(13) HA PRO 112 + HB3 LEU 62 OK 26 76 35 99 2.2-7.2 3746/3.1=40, ~8210=34...(19) HA GLN 91 - HB3 LEU 362 far 17 95 18 - 1.3-17.8 HA LEU 89 - HB3 LEU 62 far 8 81 10 - 3.2-8.2 HA GLN 59 - HB3 LEU 362 far 5 100 5 - 3.2-11.6 HA PRO 112 - HB3 LEU 362 far 0 76 0 - 5.5-11.5 HA LEU 89 - HB3 LEU 362 far 0 81 0 - 6.0-13.3 HA ALA 115 - HB3 LEU 62 far 0 83 0 - 7.4-12.5 HA GLN 91 - HB3 LEU 62 far 0 95 0 - 7.8-12.4 HA ALA 115 - HB3 LEU 362 far 0 83 0 - 9.1-16.2 Violated in 14 structures by 0.64 A. Peak 1874 from c13no.peaks (3.96, 1.75, 42.19 ppm; 4.05 A): 2 out of 14 assignments used, quality = 0.97: HA GLN 59 + HB2 LEU 62 OK 95 100 95 100 2.7-3.8 2198=99, 877/883=62...(13) HA ARG 46 + HB2 LEU 45 OK 45 73 65 96 4.3-5.0 2.9/665=68, ~667=39...(7) HA GLN 91 - HB2 LEU 362 far 14 95 15 - 2.5-18.0 HA GLN 59 - HB2 LEU 362 far 10 100 10 - 2.2-10.7 HA PRO 112 - HB2 LEU 62 far 9 76 13 - 2.8-7.7 HA LEU 89 - HB2 LEU 62 far 4 81 5 - 4.0-8.9 HA PRO 112 - HB2 LEU 362 far 0 76 0 - 6.0-12.2 HA LEU 89 - HB2 LEU 362 far 0 81 0 - 6.8-14.1 HA GLN 82 - HB2 LEU 345 far 0 100 0 - 7.1-36.8 HA ALA 115 - HB2 LEU 62 far 0 83 0 - 7.2-12.7 HA GLN 91 - HB2 LEU 62 far 0 95 0 - 7.8-12.4 HA LEU 89 - HB2 LEU 345 far 0 80 0 - 9.2-30.0 HA ALA 115 - HB2 LEU 362 far 0 83 0 - 9.2-16.9 QD PRO 38 - HB2 LEU 45 far 0 60 0 - 9.8-11.7 Violated in 2 structures by 0.01 A. Peak 1875 from c13no.peaks (4.03, 1.76, 42.19 ppm; 4.96 A increased from 3.97 A): 1 out of 7 assignments used, quality = 0.69: HA ALA 43 + HB2 LEU 45 OK 69 78 100 88 4.2-5.0 1576/665=58, 680/685=38...(5) HA GLU 90 - HB2 LEU 362 far 5 95 5 - 4.8-18.9 HA GLU 90 - HB2 LEU 62 far 0 95 0 - 7.8-13.3 HD2 PRO 75 - HB2 LEU 345 far 0 68 0 - 9.4-34.4 HA ILE 100 - HB2 LEU 62 far 0 91 0 - 9.9-16.7 HA GLU 90 - HB2 LEU 345 far 0 96 0 - 9.9-31.4 HB3 SER 79 - HB2 LEU 345 far 0 60 0 - 9.9-37.7 Violated in 4 structures by 0.00 A. Peak 1877 from c13no.peaks (8.13, 1.31, 42.19 ppm; 3.89 A): 1 out of 7 assignments used, quality = 0.96: H LEU 62 + HB3 LEU 62 OK 96 96 100 100 2.1-3.7 4.0=91, 883/1.8=87...(12) H LEU 93 - HB3 LEU 62 far 5 100 5 - 3.9-10.9 H LEU 62 - HB3 LEU 362 far 0 96 0 - 4.5-9.1 H GLN 64 - HB3 LEU 62 far 0 100 0 - 4.9-6.5 H LEU 93 - HB3 LEU 362 far 0 100 0 - 5.0-16.5 H GLN 64 - HB3 LEU 362 far 0 100 0 - 5.7-12.2 HE1 HIS 51 - HB3 LEU 362 far 0 68 0 - 7.1-20.8 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 11 assignments used, quality = 0.97: H ALA 63 + HB2 LEU 62 OK 97 97 100 100 2.6-3.9 899=96, 901/1.8=76...(7) H HIS 51 - HB2 LEU 362 far 7 95 8 - 4.2-16.2 H ALA 63 - HB2 LEU 362 far 2 97 3 - 4.7-10.1 H ALA 117 - HB2 LEU 62 far 0 78 0 - 4.7-10.4 H HIS 51 - HB2 LEU 62 far 0 95 0 - 6.1-11.8 H GLU 90 - HB2 LEU 362 far 0 98 0 - 6.1-17.1 H ALA 117 - HB2 LEU 362 far 0 78 0 - 6.6-13.9 H GLU 90 - HB2 LEU 62 far 0 98 0 - 7.0-11.6 H GLU 90 - HB2 LEU 345 far 0 98 0 - 8.7-31.1 H THR 56 - HB2 LEU 362 far 0 78 0 - 9.0-15.1 H THR 56 - HB2 LEU 62 far 0 78 0 - 9.7-12.6 Violated in 0 structures by 0.00 A. Peak 1879 from c13no.peaks (3.49, 1.57, 42.42 ppm; 4.92 A increased from 4.63 A): 1 out of 1 assignment used, quality = 0.97: HA VAL 119 + HB3 LEU 122 OK 97 99 98 100 3.7-4.8 1882/1.8=90, 4006/3.1=89...(8) Violated in 6 structures by 0.11 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 2.6-4.3 4.6=94, 1884/1.8=77...(14) H LEU 118 - HB3 LEU 122 far 0 93 0 - 7.9-9.6 Violated in 1 structures by 0.00 A. Peak 1882 from c13no.peaks (3.49, 1.85, 42.42 ppm; 4.44 A): 1 out of 1 assignment used, quality = 0.99: HA VAL 119 + HB2 LEU 122 OK 99 99 100 100 2.1-3.3 4006/3.1=79, 616/1326=68...(8) Violated in 0 structures by 0.00 A. Peak 1884 from c13no.peaks (7.81, 1.85, 42.42 ppm; 4.49 A): 1 out of 2 assignments used, quality = 0.98: H ARG 123 + HB2 LEU 122 OK 98 98 100 100 1.9-3.9 4.6=94, 593/1326=78...(13) H LEU 118 - HB2 LEU 122 far 0 83 0 - 6.2-7.9 Violated in 0 structures by 0.00 A. Peak 1885 from c13no.peaks (7.96, 1.85, 42.42 ppm; 5.18 A): 2 out of 3 assignments used, quality = 0.98: H GLY 121 + HB2 LEU 122 OK 98 98 100 100 4.1-4.7 1319=87, 617/3986=83...(10) H VAL 104 + HB2 LEU 122 OK 22 98 63 36 3.7-6.4 726/3.1=20, 4.4/568=15, ~452=5 H GLY 128 - HB2 LEU 122 far 0 89 0 - 7.5-16.6 Violated in 0 structures by 0.00 A. Peak 1886 from c13no.peaks (4.19, 1.33, 42.58 ppm; 4.51 A): 1 out of 5 assignments used, quality = 0.31: HA LEU 86 + HB3 LEU 89 OK 31 100 35 88 3.6-7.1 1888/1.8=65, 408/1146=42 HA PRO 98 - HB3 LEU 389 far 0 65 0 - 5.3-28.8 Violated in 17 structures by 1.12 A. Peak 1888 from c13no.peaks (4.20, 2.27, 42.58 ppm; 4.78 A increased from 4.50 A): 1 out of 2 assignments used, quality = 0.86: HA LEU 86 + HB2 LEU 89 OK 86 97 95 93 3.4-5.5 1886/1.8=77, 3088/3.9=45 HA GLU 60 - HB2 LEU 389 far 0 76 0 - 9.5-18.8 Violated in 4 structures by 0.08 A. Peak 1889 from c13no.peaks (7.76, 2.27, 42.58 ppm; 4.68 A): 1 out of 5 assignments used, quality = 0.90: H GLU 90 + HB2 LEU 89 OK 90 90 100 100 2.0-3.1 4.6=100 H GLY 94 - HB2 LEU 89 far 0 96 0 - 6.0-9.4 H GLY 94 - HB2 LEU 389 far 0 96 0 - 6.4-22.1 H ALA 117 - HB2 LEU 89 far 0 100 0 - 9.5-12.3 H GLU 90 - HB2 LEU 389 far 0 90 0 - 9.8-19.9 Violated in 0 structures by 0.00 A. Peak 1891 from c13no.peaks (7.76, 1.33, 42.58 ppm; 4.61 A): 1 out of 9 assignments used, quality = 0.97: H GLU 90 + HB3 LEU 89 OK 97 97 100 100 2.5-4.1 4.6=99, 1144/1.8=96...(9) H GLY 94 - HB3 LEU 389 far 0 87 0 - 5.3-22.5 H GLY 94 - HB3 LEU 89 far 0 87 0 - 6.8-9.8 H ALA 117 - HB3 LEU 89 far 0 100 0 - 7.8-12.0 H ALA 63 - HB3 LEU 89 far 0 60 0 - 8.5-11.7 H GLU 90 - HB3 LEU 389 far 0 97 0 - 9.2-19.8 H ALA 63 - HB3 LEU 389 far 0 60 0 - 9.4-16.6 Violated in 0 structures by 0.00 A. Peak 1893 from c13no.peaks (0.97, 0.97, 42.84 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Reference assignment not found:?HB3 LEU 73 -?HB3 LEU 73 Peak 1894 from c13no.peaks (-0.64, 0.97, 42.84 ppm; 4.15 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 +?HB3 LEU 73 OK 100 100 100 100 2.6-3.2 2.1/1895=94, 2.1/1896=94...(15) Violated in 0 structures by 0.00 A. Peak 1895 from c13no.peaks (0.28, 0.97, 42.84 ppm; 3.99 A): 1 out of 3 assignments used, quality = 0.99: QD1 LEU 73 +?HB3 LEU 73 OK 99 99 100 100 1.9-2.3 2.1/1896=91, 2.1/1894=89...(14) Violated in 0 structures by 0.00 A. Peak 1896 from c13no.peaks (0.79, 0.97, 42.84 ppm; 4.01 A): 1 out of 2 assignments used, quality = 1.00: HG LEU 73 +?HB3 LEU 73 OK 100 100 100 100 2.4-3.0 2.1/1895=92, 2.1/1894=89...(7) Violated in 0 structures by 0.00 A. Peak 1897 from c13no.peaks (1.77, 0.97, 42.84 ppm; 4.70 A): 2 out of 9 assignments used, quality = 1.00: QE MET 83 +?HB3 LEU 73 OK 100 100 100 100 2.0-2.7 2937/1894=87...(14) QB LEU 84 +?HB3 LEU 73 OK 68 95 73 100 4.5-5.8 2939/1895=80...(7) QD LYS 80 -?HB3 LEU 73 far 5 65 8 - 4.3-9.0 HG2 ARG 70 -?HB3 LEU 73 far 2 73 3 - 4.5-6.6 Violated in 0 structures by 0.00 A. Peak 1898 from c13no.peaks (2.16, 0.97, 42.84 ppm; 5.05 A): 1 out of 5 assignments used, quality = 0.98: HG3 MET 83 +?HB3 LEU 73 OK 98 98 100 100 3.6-5.4 2956/1894=83...(9) Violated in 3 structures by 0.04 A. Peak 1899 from c13no.peaks (3.23, 0.97, 42.84 ppm; 4.42 A): 1 out of 3 assignments used, quality = 0.99: HA LEU 73 +?HB3 LEU 73 OK 99 99 100 100 3.0-3.0 2649=100, 3.0/753=95...(8) HD2 ARG 70 -?HB3 LEU 73 far 8 100 8 - 3.9-7.3 Violated in 0 structures by 0.00 A. Peak 1900 from c13no.peaks (0.97, 1.26, 42.84 ppm; 3.72 A): 1 out of 6 assignments used, quality = 1.00: ?HB3 LEU 73 + HB2 LEU 73 OK 100 100 100 100 1.8-1.8 1911=100, 1896/3.0=76...(12) QD2 LEU 68 - HB2 LEU 73 far 0 100 0 - 7.0-10.9 QD2 LEU 68 - HB2 LEU 373 far 0 100 0 - 9.0-24.5 Violated in 0 structures by 0.00 A. Peak 1901 from c13no.peaks (0.77, 1.26, 42.84 ppm; 3.91 A): 3 out of 5 assignments used, quality = 0.99: ?HB3 LEU 73 + HB2 LEU 73 OK 86 97 100 89 1.8-1.8 8277/3.1=38...(8) HG LEU 73 + HB2 LEU 73 OK 81 81 100 100 2.3-2.9 3.0=100 HG LEU 73 +?HB3 LEU 73 OK 63 69 100 92 2.4-3.0 2.1/1920=44, 2.1/243=39...(7) QD1 LEU 65 - HB2 LEU 73 far 0 89 0 - 9.9-12.2 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 18 assignments used, quality = 1.00: QE MET 83 + HB2 LEU 73 OK 100 100 100 100 1.9-2.6 8122/1.8=100...(20) QE MET 83 +?HB3 LEU 73 OK 87 90 100 96 2.0-2.7 2937/243=39, 2648/235=35...(10) QB LEU 84 +?HB3 LEU 73 OK 38 83 65 70 4.5-5.8 2939/1920=38...(3) QB LEU 84 - HB2 LEU 73 far 9 95 10 - 5.2-6.7 QD LYS 80 -?HB3 LEU 73 far 4 55 8 - 4.3-9.0 QD LYS 80 - HB2 LEU 73 far 2 65 3 - 5.1-9.4 HG2 ARG 70 -?HB3 LEU 73 far 2 62 3 - 4.5-6.6 HB2 LEU 86 - HB2 LEU 73 far 0 100 0 - 5.8-8.0 HB3 ARG 74 - HB2 LEU 73 far 0 60 0 - 6.0-6.7 HG2 ARG 70 - HB2 LEU 73 far 0 73 0 - 6.2-8.1 HG2 ARG 78 - HB2 LEU 73 far 0 100 0 - 6.4-8.0 QD LYS 80 - HB2 LEU 373 far 0 65 0 - 6.6-20.8 Violated in 0 structures by 0.00 A. Peak 1903 from c13no.peaks (2.13, 1.26, 42.84 ppm; 4.82 A): 2 out of 16 assignments used, quality = 0.97: HG3 MET 83 + HB2 LEU 73 OK 93 93 100 100 2.0-4.1 ~8122=62, 2956/3.1=62...(29) HG3 MET 83 +?HB3 LEU 73 OK 61 82 95 79 3.6-5.4 2956/243=34, 3.3/1902=34...(5) QB GLU 85 - HB2 LEU 73 far 0 95 0 - 7.4-8.6 QB GLN 71 - HB2 LEU 73 far 0 100 0 - 7.8-8.5 HG3 PRO 40 - HB2 LEU 73 far 0 71 0 - 8.1-9.7 QG GLU 90 - HB2 LEU 373 far 0 100 0 - 8.1-25.9 QG GLU 90 - HB2 LEU 73 far 0 100 0 - 9.7-13.1 QB GLU 67 - HB2 LEU 73 far 0 93 0 - 9.9-11.3 HB2 LEU 68 - HB2 LEU 73 far 0 65 0 - 10.0-11.0 Violated in 0 structures by 0.00 A. Peak 1904 from c13no.peaks (3.63, 0.97, 42.84 ppm; 5.50 A): 1 out of 1 assignment used, quality = 0.94: HA ARG 70 +?HB3 LEU 73 OK 94 95 100 100 2.4-3.4 319/753=85, 2996/1933=69...(8) Violated in 0 structures by 0.00 A. Peak 1905 from c13no.peaks (3.63, 1.26, 42.84 ppm; 5.40 A): 2 out of 2 assignments used, quality = 0.98: HA ARG 70 + HB2 LEU 73 OK 94 95 100 100 4.1-5.0 1904/1.8=80, 2610/4.6=67...(10) HA ARG 70 +?HB3 LEU 73 OK 70 83 100 84 2.4-3.4 2610/998=42...(5) Violated in 0 structures by 0.00 A. Peak 1906 from c13no.peaks (8.00, 0.97, 42.84 ppm; 4.47 A): 1 out of 2 assignments used, quality = 0.99: H LEU 73 +?HB3 LEU 73 OK 99 99 100 100 2.3-2.8 753=100, 3.0/2649=91...(13) Violated in 0 structures by 0.00 A. Peak 1907 from c13no.peaks (8.00, 1.26, 42.84 ppm; 4.33 A): 2 out of 4 assignments used, quality = 1.00: H LEU 73 + HB2 LEU 73 OK 99 99 100 100 3.6-3.7 4.0=100 H LEU 73 +?HB3 LEU 73 OK 87 89 100 98 2.3-2.8 752=46, 3.0/235=41...(10) H ARG 78 - HB2 LEU 73 far 0 63 0 - 5.6-6.6 Violated in 0 structures by 0.00 A. Peak 1908 from c13no.peaks (0.79, 0.79, 27.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 73 + HG LEU 73 OK 100 100 - 100 Peak 1909 from c13no.peaks (-0.64, 0.79, 27.31 ppm; 3.66 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + HG LEU 73 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 1910 from c13no.peaks (1.26, 0.79, 27.31 ppm; 4.33 A): 2 out of 3 assignments used, quality = 1.00: HB2 LEU 73 + HG LEU 73 OK 100 100 100 100 2.3-2.9 3.0=100 ?HB3 LEU 73 + HG LEU 73 OK 86 92 100 94 2.4-3.0 1920/2.1=46, 243/2.1=43...(7) HG3 GLN 91 - HG LEU 73 far 0 83 0 - 9.3-12.9 Violated in 0 structures by 0.00 A. Peak 1911 from c13no.peaks (1.26, 0.97, 42.84 ppm; 3.80 A): 1 out of 1 assignment used, quality = 1.00: HB2 LEU 73 +?HB3 LEU 73 OK 100 100 100 100 1.8-1.8 1900=100, 3.0/1896=78...(12) Violated in 0 structures by 0.00 A. Peak 1912 from c13no.peaks (1.78, 0.79, 27.31 ppm; 4.85 A increased from 4.08 A): 1 out of 8 assignments used, quality = 1.00: QE MET 83 + HG LEU 73 OK 100 100 100 100 3.5-4.8 8122/3.0=96, 2937/2.1=95...(16) QB LEU 84 - HG LEU 73 far 14 81 18 - 3.9-7.1 HG LEU 86 - HG LEU 73 poor 12 60 20 - 3.2-7.9 HB2 LEU 86 - HG LEU 73 far 5 96 5 - 5.2-7.5 HB3 ARG 74 - HG LEU 73 far 0 81 0 - 7.5-8.4 HG2 ARG 78 - HG LEU 73 far 0 99 0 - 8.6-10.8 QB ARG 48 - HG LEU 73 far 0 99 0 - 8.8-11.2 HB3 GLU 41 - HG LEU 73 far 0 85 0 - 9.5-13.5 Violated in 0 structures by 0.00 A. Peak 1913 from c13no.peaks (2.29, 0.79, 27.31 ppm; 5.05 A): 0 out of 5 assignments used, quality = 0.00: HG2 PRO 40 - HG LEU 73 far 0 63 0 - 6.2-9.2 HB VAL 88 - HG LEU 73 far 0 63 0 - 6.7-10.0 HB2 LEU 89 - HG LEU 73 far 0 60 0 - 8.7-12.1 HG3 GLU 76 - HG LEU 73 far 0 97 0 - 9.0-12.4 HG2 GLU 41 - HG LEU 73 far 0 81 0 - 9.8-14.5 Violated in 20 structures by 1.24 A. Peak 1914 from c13no.peaks (3.23, 0.79, 27.31 ppm; 4.82 A): 1 out of 4 assignments used, quality = 1.00: HA LEU 73 + HG LEU 73 OK 100 100 100 100 2.5-3.8 4.3=100 HD2 ARG 70 - HG LEU 73 far 0 100 0 - 6.0-9.0 QD ARG 46 - HG LEU 73 far 0 76 0 - 9.4-13.5 QD ARG 46 - HG LEU 373 far 0 76 0 - 9.5-32.9 Violated in 0 structures by 0.00 A. Peak 1915 from c13no.peaks (0.28, 0.79, 27.31 ppm; 3.05 A): 1 out of 4 assignments used, quality = 1.00: QD1 LEU 73 + HG LEU 73 OK 100 100 100 100 2.1-2.1 2.1=100 ?HB3 LEU 73 - HG LEU 73 poor 20 39 100 50 2.4-3.0 1777/2.1=20...(8) HB3 ARG 44 - HG LEU 73 far 0 93 0 - 6.5-9.8 QD2 LEU 62 - HG LEU 73 far 0 100 0 - 9.9-12.6 Violated in 0 structures by 0.00 A. Peak 1916 from c13no.peaks (0.28, 0.28, 26.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 73 + QD1 LEU 73 OK 100 100 - 100 Peak 1918 from c13no.peaks (0.75, 0.28, 26.98 ppm; 2.59 A): 3 out of 11 assignments used, quality = 1.00: QD1 LEU 87 + QD1 LEU 73 OK 92 93 100 98 1.5-2.7 3115=64, 2.1/3110=43...(21) QD1 LEU 84 + QD1 LEU 73 OK 86 93 98 95 1.5-3.2 2997=65, 3067/2.1=30...(21) ?HB3 LEU 73 + QD1 LEU 73 OK 63 96 100 65 1.9-2.3 8122/1635=30...(8) QD1 LEU 65 - QD1 LEU 73 far 0 100 0 - 5.8-7.8 QD2 LEU 89 - QD1 LEU 73 far 0 90 0 - 6.2-9.5 QD2 LEU 45 - QD1 LEU 73 far 0 73 0 - 7.1-10.2 QD2 LEU 45 - QD1 LEU 373 far 0 73 0 - 7.4-23.6 QD1 LEU 84 - QD1 LEU 373 far 0 93 0 - 8.9-16.0 QD2 LEU 89 - QD1 LEU 373 far 0 90 0 - 9.3-17.6 QD1 LEU 87 - QD1 LEU 373 far 0 93 0 - 9.5-15.9 QD1 LEU 65 - QD1 LEU 373 far 0 100 0 - 9.9-14.6 Violated in 0 structures by 0.00 A. Peak 1919 from c13no.peaks (0.97, 0.28, 26.98 ppm; 3.06 A): 2 out of 6 assignments used, quality = 1.00: ?HB3 LEU 73 + QD1 LEU 73 OK 100 100 100 100 1.9-2.3 1895=70, 1896/2.1=64...(14) QD2 LEU 87 + QD1 LEU 73 OK 65 65 100 100 1.5-1.8 2.1/3115=65, 3110=61...(25) QD2 LEU 68 - QD1 LEU 73 far 0 100 0 - 3.7-7.0 HG LEU 65 - QD1 LEU 73 far 0 100 0 - 6.7-9.1 QD2 LEU 68 - QD1 LEU 373 far 0 100 0 - 6.8-19.2 QD2 LEU 87 - QD1 LEU 373 far 0 65 0 - 9.1-16.2 Violated in 0 structures by 0.00 A. Peak 1920 from c13no.peaks (1.26, 0.28, 26.98 ppm; 3.61 A): 2 out of 5 assignments used, quality = 1.00: HB2 LEU 73 + QD1 LEU 73 OK 100 100 100 100 2.5-3.2 3.1=100 ?HB3 LEU 73 + QD1 LEU 73 OK 86 92 100 94 1.9-2.3 242=38, 243/2.1=35...(10) HG3 GLN 91 - QD1 LEU 73 far 0 83 0 - 7.2-9.3 HG3 GLN 91 - QD1 LEU 373 far 0 83 0 - 7.9-20.4 QG2 THR 56 - QD1 LEU 373 far 0 73 0 - 9.2-18.7 Violated in 0 structures by 0.00 A. Peak 1921 from c13no.peaks (1.78, 0.28, 26.98 ppm; 3.72 A increased from 3.30 A): 3 out of 16 assignments used, quality = 0.99: QE MET 83 + QD1 LEU 73 OK 91 99 93 100 3.2-4.2 1635=69, 8122/3.1=68...(23) HG LEU 87 + QD1 LEU 73 OK 65 65 100 100 1.6-3.7 2.1/3115=85, 2.1/3110=81...(21) QB LEU 84 + QD1 LEU 73 OK 60 68 88 100 2.9-4.5 2.3/2997=72, 2.5/1923=47...(28) HG LEU 86 - QD1 LEU 73 poor 15 73 20 - 2.9-6.2 HB2 LEU 86 - QD1 LEU 73 far 0 89 0 - 4.4-5.9 HB3 ARG 74 - QD1 LEU 73 far 0 90 0 - 6.5-7.1 QB ARG 48 - QD1 LEU 73 far 0 100 0 - 6.5-8.9 HG2 ARG 78 - QD1 LEU 73 far 0 95 0 - 7.9-9.8 QB ARG 48 - QD1 LEU 373 far 0 100 0 - 7.9-22.1 QB LEU 84 - QD1 LEU 373 far 0 68 0 - 8.5-15.1 HB3 GLU 53 - QD1 LEU 373 far 0 98 0 - 8.8-24.3 HB2 LEU 86 - QD1 LEU 373 far 0 89 0 - 8.8-22.3 HB3 GLU 41 - QD1 LEU 73 far 0 93 0 - 8.9-10.4 HG LEU 86 - QD1 LEU 373 far 0 73 0 - 9.2-20.5 HB2 LEU 45 - QD1 LEU 73 far 0 68 0 - 9.2-10.3 QE MET 83 - QD1 LEU 373 far 0 99 0 - 9.5-16.8 Violated in 0 structures by 0.00 A. Peak 1922 from c13no.peaks (3.22, 0.28, 26.98 ppm; 3.92 A): 1 out of 6 assignments used, quality = 0.97: HA LEU 73 + QD1 LEU 73 OK 97 97 100 100 2.8-3.9 4.1=90, 1783/2.1=80...(36) HD2 ARG 70 - QD1 LEU 73 far 7 100 8 - 3.5-6.4 QD ARG 74 - QD1 LEU 73 far 0 60 0 - 4.9-6.8 QD ARG 46 - QD1 LEU 73 far 0 57 0 - 7.3-10.0 QD ARG 46 - QD1 LEU 373 far 0 57 0 - 8.8-25.6 HD2 ARG 70 - QD1 LEU 373 far 0 100 0 - 9.5-21.2 Violated in 5 structures by 0.01 A. Peak 1923 from c13no.peaks (3.74, 0.28, 26.98 ppm; 4.52 A): 1 out of 6 assignments used, quality = 0.78: HA LEU 84 + QD1 LEU 73 OK 78 78 100 100 1.6-3.0 2.5/2939=71, 4.0/2997=64...(20) HA2 GLY 94 - QD1 LEU 373 far 0 90 0 - 5.2-23.5 HA VAL 88 - QD1 LEU 73 far 0 71 0 - 5.9-6.9 HA LEU 45 - QD1 LEU 73 far 0 78 0 - 8.5-9.8 HA LEU 93 - QD1 LEU 373 far 0 97 0 - 8.6-20.3 HA LEU 45 - QD1 LEU 373 far 0 78 0 - 9.8-27.0 Violated in 0 structures by 0.00 A. Peak 1924 from c13no.peaks (3.66, 0.28, 26.98 ppm; 4.87 A increased from 4.58 A): 1 out of 1 assignment used, quality = 1.00: HA MET 83 + QD1 LEU 73 OK 100 100 100 100 3.3-5.0 2973/2.1=92, 2972=73...(21) Violated in 2 structures by 0.01 A. Peak 1925 from c13no.peaks (7.12, 0.28, 26.98 ppm; 4.00 A): 2 out of 3 assignments used, quality = 0.99: HE3 TRP 72 + QD1 LEU 73 OK 97 100 98 100 2.7-3.7 210=71, 2.5/217=54...(13) HZ3 TRP 72 + QD1 LEU 73 OK 74 85 88 100 3.1-4.3 217=60, 2.4/206=54...(16) HZ3 TRP 72 - QD1 LEU 373 far 0 85 0 - 9.7-22.1 Violated in 5 structures by 0.05 A. Peak 1926 from c13no.peaks (7.37, 0.28, 26.98 ppm; 4.40 A): 4 out of 9 assignments used, quality = 1.00: HZ2 TRP 72 + QD1 LEU 73 OK 100 100 100 100 3.1-4.3 198/2.1=82, 195=77...(23) H TRP 72 + QD1 LEU 73 OK 74 76 100 97 2.9-3.8 4.7/1928=52, 1341/2.1=37...(12) HH2 TRP 72 + QD1 LEU 73 OK 60 60 100 100 3.2-4.5 2.4/217=65, 2.5/195=60...(16) QE PHE 47 + QD1 LEU 73 OK 33 100 75 44 4.6-5.2 318/3115=24, 316/3148=21...(4) H GLU 67 - QD1 LEU 73 far 0 85 0 - 6.6-7.2 QE PHE 47 - QD1 LEU 373 far 0 100 0 - 8.6-17.7 HH2 TRP 72 - QD1 LEU 373 far 0 60 0 - 8.7-21.8 HZ2 TRP 72 - QD1 LEU 373 far 0 100 0 - 9.5-22.0 H GLU 67 - QD1 LEU 373 far 0 85 0 - 9.9-19.1 Violated in 0 structures by 0.00 A. Peak 1927 from c13no.peaks (7.57, 0.28, 26.98 ppm; 4.99 A): 1 out of 3 assignments used, quality = 1.00: H LEU 87 + QD1 LEU 73 OK 100 100 100 100 3.3-4.5 1103=100, 1106/3110=85...(12) H ARG 46 - QD1 LEU 73 far 0 73 0 - 8.2-9.5 H ARG 46 - QD1 LEU 373 far 0 73 0 - 9.9-26.8 Violated in 0 structures by 0.00 A. Peak 1928 from c13no.peaks (8.00, 0.28, 26.98 ppm; 3.64 A): 1 out of 1 assignment used, quality = 1.00: H LEU 73 + QD1 LEU 73 OK 100 100 100 100 1.7-2.8 755=69, 1936/2.1=55...(21) Violated in 0 structures by 0.00 A. Peak 1929 from c13no.peaks (8.35, 0.28, 26.98 ppm; 5.02 A): 1 out of 2 assignments used, quality = 1.00: H ARG 74 + QD1 LEU 73 OK 100 100 100 100 3.1-3.8 290/1928=82, 1002=78...(10) H ARG 48 - QD1 LEU 73 far 0 73 0 - 6.8-9.1 Violated in 0 structures by 0.00 A. Peak 1930 from c13no.peaks (-0.65, 0.28, 26.98 ppm; 2.98 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 73 + QD1 LEU 73 OK 99 99 100 100 1.9-2.1 2.1=100 QD2 LEU 73 - QD1 LEU 373 far 0 99 0 - 10.0-17.4 Violated in 0 structures by 0.00 A. Peak 1931 from c13no.peaks (0.80, -0.65, 21.81 ppm; 3.25 A): 2 out of 5 assignments used, quality = 1.00: HG LEU 73 + QD2 LEU 73 OK 96 96 100 100 2.1-2.1 2.1=100 ?HB3 LEU 73 + QD2 LEU 73 OK 88 97 100 90 2.6-3.2 8122/2937=56...(7) QD1 LEU 89 - QD2 LEU 73 far 0 92 0 - 6.9-8.3 QD1 LEU 45 - QD2 LEU 373 far 0 86 0 - 7.7-26.0 QD1 LEU 45 - QD2 LEU 73 far 0 86 0 - 8.4-10.7 Violated in 0 structures by 0.00 A. Peak 1932 from c13no.peaks (0.74, -0.65, 21.81 ppm; 3.19 A): 3 out of 8 assignments used, quality = 1.00: QD1 LEU 84 + QD2 LEU 73 OK 99 100 100 100 2.9-3.5 3067=65, 2997/2.1=62...(25) ?HB3 LEU 73 + QD2 LEU 73 OK 73 94 100 78 2.6-3.2 8122/2937=30...(8) QD1 LEU 87 + QD2 LEU 73 OK 70 100 70 100 2.5-4.0 3115/2.1=71, 2.1/3134=59...(21) QD2 LEU 89 - QD2 LEU 73 far 0 99 0 - 6.6-9.8 QD1 LEU 65 - QD2 LEU 73 far 0 95 0 - 7.3-9.3 QD2 LEU 45 - QD2 LEU 373 far 0 95 0 - 7.6-24.9 QD1 LEU 84 - QD2 LEU 373 far 0 100 0 - 8.0-16.6 QD2 LEU 45 - QD2 LEU 73 far 0 95 0 - 8.2-11.2 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 5 assignments used, quality = 1.00: QD1 LEU 84 +?HB3 LEU 73 OK 100 100 100 100 1.7-3.0 3067/1894=74...(17) QD1 LEU 87 +?HB3 LEU 73 OK 44 100 45 98 3.6-5.4 3115/1895=84...(8) Violated in 0 structures by 0.00 A. Peak 1934 from c13no.peaks (7.12, 0.79, 27.31 ppm; 4.80 A): 2 out of 2 assignments used, quality = 0.91: HE3 TRP 72 + HG LEU 73 OK 84 96 88 100 4.1-5.7 210/2.1=69, 211/2.1=67...(11) HZ3 TRP 72 + HG LEU 73 OK 43 68 63 100 5.0-5.9 ~207=57, 217/2.1=53...(15) Violated in 2 structures by 0.02 A. Peak 1935 from c13no.peaks (7.37, 0.79, 27.31 ppm; 4.90 A): 2 out of 4 assignments used, quality = 1.00: HZ2 TRP 72 + HG LEU 73 OK 100 100 100 100 3.3-5.2 198/2.1=92, 195/2.1=79...(18) H TRP 72 + HG LEU 73 OK 67 81 85 98 3.8-5.8 4.7/1936=57, 1341/2.1=51...(10) QE PHE 47 - HG LEU 73 far 0 100 0 - 6.5-7.6 H GLU 67 - HG LEU 73 far 0 81 0 - 8.7-10.8 Violated in 0 structures by 0.00 A. Peak 1936 from c13no.peaks (8.00, 0.79, 27.31 ppm; 4.15 A): 1 out of 2 assignments used, quality = 0.99: H LEU 73 + HG LEU 73 OK 99 99 100 100 2.3-3.9 1928/2.1=82, 1789/2.1=71...(21) H ARG 78 - HG LEU 73 far 0 65 0 - 8.1-9.4 Violated in 0 structures by 0.00 A. Peak 1937 from c13no.peaks (0.73, 1.61, 27.30 ppm; 3.30 A): 1 out of 9 assignments used, quality = 1.00: QD2 LEU 45 + HG LEU 45 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 84 - QG ARG 74 far 0 54 0 - 5.1-5.7 QD2 LEU 45 - QG ARG 374 far 0 60 0 - 5.8-28.0 QD2 LEU 89 - HG LEU 345 far 0 98 0 - 5.8-25.6 QD1 LEU 87 - QG ARG 74 far 0 54 0 - 6.2-8.4 QD1 LEU 87 - HG LEU 45 far 0 97 0 - 7.8-11.6 QD1 LEU 84 - HG LEU 345 far 0 97 0 - 9.4-27.9 QD1 LEU 87 - HG LEU 345 far 0 97 0 - 10.0-26.8 Violated in 0 structures by 0.00 A. Peak 1938 from c13no.peaks (0.82, 1.61, 27.30 ppm; 3.70 A): 1 out of 5 assignments used, quality = 1.00: QD1 LEU 45 + HG LEU 45 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 89 - HG LEU 345 far 0 99 0 - 5.1-27.5 HG LEU 73 - QG ARG 74 far 0 28 0 - 5.3-7.4 QD1 LEU 45 - QG ARG 374 far 0 60 0 - 7.3-29.8 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 10 assignments used, quality = 1.00: HB3 LEU 45 + QD1 LEU 45 OK 100 100 100 100 2.4-3.2 3.1=100 HB3 LEU 93 - QD1 LEU 89 far 2 42 5 - 3.3-9.9 HB3 LEU 45 - QD1 LEU 389 far 0 61 0 - 4.0-28.4 QB ALA 115 - QD1 LEU 89 far 0 51 0 - 4.1-5.9 HG LEU 62 - QD1 LEU 89 far 0 61 0 - 5.9-9.5 HB3 LEU 93 - QD1 LEU 389 far 0 42 0 - 5.9-20.1 HG LEU 62 - QD1 LEU 389 far 0 61 0 - 6.6-14.2 QB ALA 115 - QD1 LEU 389 far 0 51 0 - 8.0-14.8 QB ALA 115 - QD1 LEU 345 far 0 92 0 - 9.9-22.3 Violated in 0 structures by 0.00 A. Peak 1940 from c13no.peaks (1.61, 0.82, 25.73 ppm; 3.09 A): 1 out of 19 assignments used, quality = 1.00: HG LEU 45 + QD1 LEU 45 OK 100 100 100 100 2.1-2.1 2.1=100 QG ARG 48 - QD1 LEU 45 far 2 100 3 - 3.4-7.5 QG ARG 48 - QD1 LEU 389 far 2 60 3 - 3.5-21.4 QB ALA 43 - QD1 LEU 45 far 0 100 0 - 4.7-6.2 HG LEU 45 - QD1 LEU 389 far 0 61 0 - 5.1-27.5 HG2 LYS 80 - QD1 LEU 389 far 0 58 0 - 6.1-20.9 QB ALA 95 - QD1 LEU 89 far 0 61 0 - 6.8-9.3 QG ARG 48 - QD1 LEU 89 far 0 60 0 - 7.1-11.8 QB ALA 95 - QD1 LEU 389 far 0 61 0 - 7.1-15.3 QG ARG 74 - QD1 LEU 345 far 0 63 0 - 7.3-29.8 QG ARG 66 - QD1 LEU 345 far 0 76 0 - 7.3-21.6 QG ARG 66 - QD1 LEU 389 far 0 39 0 - 7.3-15.7 QG ARG 66 - QD1 LEU 89 far 0 39 0 - 7.8-10.4 HG2 LYS 80 - QD1 LEU 345 far 0 99 0 - 8.0-28.6 HG2 LYS 80 - QD1 LEU 89 far 0 58 0 - 8.1-14.3 QB ALA 43 - QD1 LEU 345 far 0 100 0 - 8.5-28.4 QB ALA 43 - QD1 LEU 389 far 0 60 0 - 8.6-21.0 QB ALA 95 - QD1 LEU 45 far 0 100 0 - 9.4-13.4 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 26 assignments used, quality = 0.98: HB2 LEU 45 + QD1 LEU 45 OK 98 100 100 98 2.0-2.4 3.1=82, 1944/2.1=34...(10) HG LEU 89 + QD1 LEU 89 OK 38 38 100 100 2.1-2.1 2.1=100 HG3 PRO 109 - QD1 LEU 89 far 1 59 3 - 3.3-8.0 QB ARG 48 - QD1 LEU 389 far 0 33 0 - 3.5-21.9 QB ARG 48 - QD1 LEU 45 far 0 65 0 - 4.4-7.0 HB2 LEU 86 - QD1 LEU 89 far 0 57 0 - 4.4-7.5 QD LYS 80 - QD1 LEU 389 far 0 52 0 - 4.6-18.7 HG LEU 89 - QD1 LEU 389 far 0 38 0 - 4.7-18.0 HB2 LEU 86 - QD1 LEU 345 far 0 98 0 - 5.1-30.7 QB LEU 84 - QD1 LEU 89 far 0 61 0 - 5.4-8.1 HG2 ARG 70 - QD1 LEU 345 far 0 97 0 - 5.5-29.3 HB2 LEU 45 - QD1 LEU 389 far 0 61 0 - 5.5-28.3 HG LEU 89 - QD1 LEU 345 far 0 73 0 - 5.6-29.0 HB2 ARG 108 - QD1 LEU 89 far 0 58 0 - 6.7-11.1 HB2 LEU 62 - QD1 LEU 89 far 0 61 0 - 6.7-10.8 QB LEU 84 - QD1 LEU 389 far 0 61 0 - 7.3-16.9 QB ARG 48 - QD1 LEU 89 far 0 33 0 - 7.4-10.8 QD LYS 80 - QD1 LEU 345 far 0 93 0 - 7.6-24.4 QD LYS 80 - QD1 LEU 89 far 0 52 0 - 8.0-12.7 QE MET 83 - QD1 LEU 89 far 0 47 0 - 8.5-10.9 HB2 LEU 62 - QD1 LEU 389 far 0 61 0 - 8.6-15.0 QB LEU 84 - QD1 LEU 345 far 0 100 0 - 8.6-23.5 QE MET 83 - QD1 LEU 345 far 0 87 0 - 9.1-25.8 QE MET 83 - QD1 LEU 389 far 0 47 0 - 9.3-19.5 HG2 ARG 70 - QD1 LEU 389 far 0 56 0 - 9.7-23.3 HB2 LEU 86 - QD1 LEU 389 far 0 57 0 - 9.8-21.1 Violated in 0 structures by 0.00 A. Peak 1942 from c13no.peaks (1.40, 0.73, 23.40 ppm; 3.20 A increased from 2.70 A): 2 out of 12 assignments used, quality = 1.00: HB3 LEU 45 + QD2 LEU 45 OK 99 99 100 100 2.0-3.2 3.1=100 QB ALA 115 + QD2 LEU 89 OK 48 96 63 81 1.8-4.8 1680=43, 1687/3200=29...(7) HB3 LEU 93 - QD2 LEU 89 poor 13 59 23 - 2.1-9.0 HG LEU 62 - QD2 LEU 89 far 0 98 0 - 4.0-7.6 HB3 LEU 93 - QD2 LEU 389 far 0 59 0 - 4.2-18.4 HG LEU 62 - QD2 LEU 389 far 0 98 0 - 4.4-12.1 HB3 LEU 45 - QD2 LEU 389 far 0 97 0 - 5.2-26.6 QB ALA 115 - QD2 LEU 389 far 0 96 0 - 7.2-13.1 QB ALA 115 - QD2 LEU 345 far 0 99 0 - 7.9-20.9 HB3 LEU 93 - QD2 LEU 345 far 0 63 0 - 9.6-25.9 Violated in 0 structures by 0.00 A. Peak 1943 from c13no.peaks (1.63, 0.73, 23.40 ppm; 2.96 A): 1 out of 19 assignments used, quality = 0.97: HG LEU 45 + QD2 LEU 45 OK 97 97 100 100 2.1-2.1 2.1=100 QG ARG 46 - QD2 LEU 45 far 14 81 18 - 3.1-6.3 QG ARG 48 - QD2 LEU 389 far 7 96 8 - 1.9-20.2 QG ARG 48 - QD2 LEU 45 poor 6 99 23 25 2.9-5.6 747/1954=16, 748/764=10 QB ALA 43 - QD2 LEU 45 far 0 89 0 - 5.2-6.9 QB ALA 95 - QD2 LEU 389 far 0 90 0 - 5.3-13.8 QB ALA 95 - QD2 LEU 89 far 0 90 0 - 5.6-7.6 HG LEU 45 - QD2 LEU 389 far 0 94 0 - 5.8-25.6 HG2 LYS 80 - QD2 LEU 389 far 0 98 0 - 5.9-19.7 QG ARG 48 - QD2 LEU 89 far 0 96 0 - 6.6-11.3 QG ARG 46 - QD2 LEU 389 far 0 77 0 - 6.7-21.2 HG2 LYS 80 - QD2 LEU 89 far 0 98 0 - 7.7-15.0 QB ALA 43 - QD2 LEU 345 far 0 89 0 - 7.9-26.6 QB ALA 43 - QD2 LEU 389 far 0 85 0 - 8.3-19.5 QB ALA 95 - QD2 LEU 45 far 0 93 0 - 8.5-11.9 HG2 LYS 80 - QD2 LEU 345 far 0 100 0 - 8.6-27.8 QG ARG 46 - QD2 LEU 345 far 0 81 0 - 9.5-29.7 Violated in 0 structures by 0.00 A. Peak 1944 from c13no.peaks (1.76, 0.73, 23.40 ppm; 2.86 A): 2 out of 28 assignments used, quality = 0.99: HB2 LEU 45 + QD2 LEU 45 OK 96 100 100 96 2.5-3.2 3.1=77, 3.0/764=44...(7) HG LEU 89 + QD2 LEU 89 OK 70 70 100 100 2.1-2.1 2.1=100 HG3 PRO 109 - QD2 LEU 89 poor 8 97 38 23 2.5-7.3 1262/3199=15, 1682/1942=10 QB ARG 48 - QD2 LEU 389 far 5 62 8 - 1.6-20.5 HG LEU 89 - QD2 LEU 345 far 4 73 5 - 3.0-27.5 QB ARG 48 - QD2 LEU 45 far 2 65 3 - 3.2-5.0 HG2 ARG 70 - QD2 LEU 345 far 0 97 0 - 4.0-27.0 HG LEU 89 - QD2 LEU 389 far 0 70 0 - 4.1-17.2 QB LEU 84 - QD2 LEU 89 far 0 98 0 - 4.3-8.5 HB2 LEU 86 - QD2 LEU 345 far 0 98 0 - 4.3-29.3 HB2 LEU 62 - QD2 LEU 89 far 0 98 0 - 4.5-9.0 QD LYS 80 - QD2 LEU 389 far 0 90 0 - 4.7-17.7 HB2 ARG 108 - QD2 LEU 89 far 0 96 0 - 5.9-11.3 QD LYS 80 - QD2 LEU 345 far 0 93 0 - 6.0-23.8 HB2 LEU 45 - QD2 LEU 389 far 0 98 0 - 6.4-26.4 HB2 LEU 86 - QD2 LEU 89 far 0 95 0 - 6.7-9.2 HB2 LEU 62 - QD2 LEU 389 far 0 98 0 - 6.7-13.1 QE MET 83 - QD2 LEU 345 far 0 87 0 - 7.4-24.8 QB ARG 48 - QD2 LEU 89 far 0 62 0 - 7.6-10.9 QB LEU 84 - QD2 LEU 389 far 0 98 0 - 7.7-15.4 QD LYS 80 - QD2 LEU 89 far 0 90 0 - 7.8-12.3 QB LEU 84 - QD2 LEU 345 far 0 100 0 - 7.9-22.7 QE MET 83 - QD2 LEU 89 far 0 83 0 - 8.4-12.0 HB2 LEU 86 - QD2 LEU 389 far 0 95 0 - 9.0-21.0 HG3 ARG 103 - QD2 LEU 89 far 0 92 0 - 9.7-17.0 QE MET 83 - QD2 LEU 389 far 0 83 0 - 9.7-18.6 Violated in 0 structures by 0.00 A. Peak 1946 from c13no.peaks (0.74, 1.39, 42.19 ppm; 3.44 A): 1 out of 4 assignments used, quality = 0.89: QD2 LEU 45 + HB3 LEU 45 OK 89 89 100 100 2.0-3.2 3.1=100 QD2 LEU 89 - HB3 LEU 345 far 0 98 0 - 5.2-26.6 QD1 LEU 87 - HB3 LEU 45 far 0 99 0 - 8.6-10.5 QD1 LEU 84 - HB3 LEU 345 far 0 99 0 - 10.0-27.3 Violated in 0 structures by 0.00 A. Peak 1947 from c13no.peaks (0.82, 1.39, 42.19 ppm; 3.33 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 45 + HB3 LEU 45 OK 100 100 100 100 2.4-3.2 3.1=100 QD1 LEU 89 - HB3 LEU 345 far 0 99 0 - 4.0-28.4 Violated in 0 structures by 0.00 A. Peak 1948 from c13no.peaks (4.04, 0.82, 25.73 ppm; 3.54 A increased from 3.33 A): 2 out of 12 assignments used, quality = 0.85: HA ALA 42 + QD1 LEU 45 OK 80 83 100 97 2.0-4.0 1581=94, 1583/3.1=27...(5) HA GLU 90 + QD1 LEU 89 OK 22 61 55 67 2.0-5.7 ~1145=22, ~3186=21...(5) HA ALA 43 - QD1 LEU 45 far 5 99 5 - 3.5-5.9 HA GLU 90 - QD1 LEU 389 far 0 61 0 - 5.4-19.9 HA2 GLY 39 - QD1 LEU 45 far 0 76 0 - 7.0-9.2 HA LEU 96 - QD1 LEU 389 far 0 33 0 - 7.1-19.6 HA LEU 68 - QD1 LEU 45 far 0 63 0 - 7.6-10.6 HA LEU 68 - QD1 LEU 345 far 0 63 0 - 7.8-30.9 HA ILE 100 - QD1 LEU 389 far 0 30 0 - 7.8-22.8 HA GLU 90 - QD1 LEU 345 far 0 100 0 - 8.6-27.7 HA ALA 43 - QD1 LEU 389 far 0 58 0 - 8.7-26.2 HA ALA 42 - QD1 LEU 389 far 0 44 0 - 9.1-29.8 Violated in 1 structures by 0.01 A. Peak 1949 from c13no.peaks (8.11, 1.61, 27.30 ppm; 4.18 A increased from 3.71 A): 1 out of 2 assignments used, quality = 1.00: H LEU 45 + HG LEU 45 OK 100 100 100 100 2.7-4.6 686=95, 688/2.1=80...(9) H LEU 45 - QG ARG 374 far 0 60 0 - 9.5-32.4 Violated in 3 structures by 0.05 A. Peak 1950 from c13no.peaks (8.12, 0.82, 25.73 ppm; 4.02 A): 1 out of 7 assignments used, quality = 1.00: H LEU 45 + QD1 LEU 45 OK 100 100 100 100 1.9-3.7 688=95, 686/2.1=87...(10) H LEU 93 - QD1 LEU 89 far 2 45 5 - 4.2-7.9 H LEU 45 - QD1 LEU 389 far 0 60 0 - 6.7-26.9 H LEU 93 - QD1 LEU 389 far 0 45 0 - 8.1-17.7 H LEU 62 - QD1 LEU 89 far 0 60 0 - 8.5-10.7 H GLN 64 - QD1 LEU 345 far 0 93 0 - 9.5-24.3 H LEU 62 - QD1 LEU 389 far 0 60 0 - 9.9-14.7 Violated in 0 structures by 0.00 A. Peak 1951 from c13no.peaks (7.88, 0.82, 25.73 ppm; 5.50 A increased from 4.63 A): 2 out of 8 assignments used, quality = 0.98: H ALA 42 + QD1 LEU 45 OK 95 98 100 97 4.1-6.0 2.9/1581=96, ~1583=33 H ALA 43 + QD1 LEU 45 OK 65 68 100 96 4.3-5.8 3.6/1581=90, ~1875=46, ~1583=19 H GLU 85 - QD1 LEU 89 lone 2 54 48 6 4.2-7.8 1088/3.1=4 HE21 GLN 71 - QD1 LEU 345 far 0 81 0 - 6.2-31.2 H GLU 85 - QD1 LEU 345 far 0 96 0 - 6.6-28.4 H GLU 85 - QD1 LEU 389 far 0 54 0 - 7.3-19.3 HE21 GLN 71 - QD1 LEU 45 far 0 81 0 - 8.5-11.8 H VAL 119 - QD1 LEU 89 far 0 45 0 - 10.0-11.6 Violated in 0 structures by 0.00 A. Peak 1952 from c13no.peaks (7.55, 0.82, 25.73 ppm; 4.45 A): 1 out of 5 assignments used, quality = 1.00: H ARG 46 + QD1 LEU 45 OK 100 100 100 100 1.8-4.4 669=100, 665/3.1=79...(7) H LEU 87 - QD1 LEU 89 far 6 41 15 - 4.5-6.6 H ARG 46 - QD1 LEU 389 far 0 60 0 - 6.1-26.2 H LEU 87 - QD1 LEU 345 far 0 78 0 - 7.5-28.1 H LEU 87 - QD1 LEU 389 far 0 41 0 - 10.0-19.2 Violated in 0 structures by 0.00 A. Peak 1953 from c13no.peaks (8.12, 0.73, 23.40 ppm; 4.32 A increased from 3.84 A): 2 out of 10 assignments used, quality = 1.00: H LEU 45 + QD2 LEU 45 OK 100 100 100 100 2.0-4.1 686/2.1=93, 3.0/764=87...(8) H LEU 93 + QD2 LEU 89 OK 37 81 65 71 2.9-6.5 4.3/3200=47, 444/3185=37...(4) H LEU 93 - QD2 LEU 389 far 0 81 0 - 5.9-16.2 H LEU 62 - QD2 LEU 89 far 0 98 0 - 6.1-9.0 H LEU 45 - QD2 LEU 389 far 0 98 0 - 6.8-25.1 H GLN 64 - QD2 LEU 89 far 0 90 0 - 7.7-11.8 H GLN 64 - QD2 LEU 345 far 0 93 0 - 7.9-22.6 H LEU 62 - QD2 LEU 389 far 0 98 0 - 7.9-12.6 H GLN 64 - QD2 LEU 389 far 0 90 0 - 8.1-15.4 H LEU 93 - QD2 LEU 345 far 0 85 0 - 9.6-24.4 Violated in 0 structures by 0.00 A. Peak 1954 from c13no.peaks (8.37, 0.73, 23.40 ppm; 5.15 A increased from 4.85 A): 1 out of 5 assignments used, quality = 0.96: H ARG 48 + QD2 LEU 45 OK 96 100 100 96 4.1-5.2 1958/764=80, 748=80, 747/1943=5 H ARG 48 - QD2 LEU 389 far 7 98 8 - 4.0-22.1 H ARG 74 - QD2 LEU 345 far 0 76 0 - 7.7-29.8 H ASP 120 - QD2 LEU 89 far 0 83 0 - 9.3-11.8 H ASP 120 - QD2 LEU 389 far 0 83 0 - 9.7-17.6 Violated in 4 structures by 0.01 A. Peak 1955 from c13no.peaks (7.54, 0.73, 23.40 ppm; 4.56 A): 1 out of 5 assignments used, quality = 1.00: H ARG 46 + QD2 LEU 45 OK 100 100 100 100 3.3-4.6 3.6/764=82, 665/3.1=81...(7) H LEU 87 - QD2 LEU 89 far 5 62 8 - 4.4-7.5 H LEU 87 - QD2 LEU 345 far 0 65 0 - 6.2-26.7 H ARG 46 - QD2 LEU 389 far 0 98 0 - 6.5-24.3 H LEU 87 - QD2 LEU 389 far 0 62 0 - 8.7-18.4 Violated in 5 structures by 0.01 A. Peak 1956 from c13no.peaks (7.56, 3.76, 58.37 ppm; 4.70 A): 1 out of 4 assignments used, quality = 0.90: H ARG 46 + HA LEU 45 OK 90 90 100 100 3.5-3.6 3.6=100 H LEU 87 - HA LEU 62 far 0 78 0 - 7.9-10.3 H LEU 87 - HA LEU 345 far 0 97 0 - 9.8-29.7 H LEU 87 - HA LEU 362 far 0 78 0 - 9.8-16.5 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 2.8-2.9 3.0=100 H LEU 62 + HA LEU 62 OK 82 82 100 100 2.6-2.9 2.9=100 H GLN 64 - HA LEU 62 poor 15 72 33 65 3.5-5.4 180/3.6=51, 181/2293=18...(6) H LEU 93 - HA LEU 62 far 5 64 8 - 4.2-8.7 H LEU 62 - HA LEU 362 far 0 82 0 - 6.1-10.8 H LEU 93 - HA LEU 362 far 0 64 0 - 6.5-14.8 H GLN 64 - HA LEU 362 far 0 72 0 - 6.9-12.3 H GLN 64 - HA LEU 345 far 0 93 0 - 8.6-24.7 Violated in 0 structures by 0.00 A. Peak 1958 from c13no.peaks (8.37, 3.76, 58.37 ppm; 4.47 A): 1 out of 4 assignments used, quality = 0.94: H ARG 48 + HA LEU 45 OK 94 100 100 94 3.3-4.0 138/759=59, 1954/764=53...(6) H ALA 55 - HA LEU 362 far 0 45 0 - 8.3-18.5 H ARG 48 - HA LEU 362 far 0 82 0 - 9.6-20.7 H ARG 48 - HA LEU 62 far 0 82 0 - 9.7-12.6 Violated in 0 structures by 0.00 A. Peak 1959 from c13no.peaks (7.55, 3.98, 60.00 ppm; 3.79 A): 1 out of 2 assignments used, quality = 1.00: H ARG 46 + HA ARG 46 OK 100 100 100 100 2.8-2.9 2.9=100 H LEU 87 - HA ARG 346 far 0 76 0 - 6.1-29.2 Violated in 0 structures by 0.00 A. Peak 1960 from c13no.peaks (7.55, 1.92, 30.92 ppm; 3.55 A): 1 out of 2 assignments used, quality = 1.00: H ARG 46 + QB ARG 46 OK 100 100 100 100 2.1-2.4 3.4=100 H LEU 87 - QB ARG 346 far 0 76 0 - 6.9-25.5 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 2.3-3.5 664/2.1=93, 4.3=88...(7) H LEU 87 - QG ARG 346 far 0 90 0 - 5.8-27.0 Violated in 0 structures by 0.00 A. Peak 1962 from c13no.peaks (7.56, 3.25, 43.81 ppm; 4.56 A): 1 out of 2 assignments used, quality = 0.90: H ARG 46 + QD ARG 46 OK 90 90 100 100 1.8-3.2 661=90, 664/2.3=89...(7) H LEU 87 - QD ARG 346 far 0 97 0 - 7.6-28.2 Violated in 0 structures by 0.00 A. Peak 1963 from c13no.peaks (7.37, 3.25, 43.81 ppm; 4.50 A increased from 4.24 A): 1 out of 8 assignments used, quality = 0.90: H ARG 103 + QD ARG 103 OK 90 90 100 100 2.3-4.6 3562/2.5=81, 3.0/3552=72...(17) H ILE 100 - QD ARG 103 far 9 95 10 - 4.7-7.4 H TRP 72 - QD ARG 46 far 0 73 0 - 6.4-10.1 QE PHE 47 - QD ARG 46 far 0 100 0 - 6.7-9.6 H GLU 67 - QD ARG 46 far 0 87 0 - 7.1-12.5 HH2 TRP 72 - QD ARG 346 far 0 63 0 - 9.0-31.2 HZ2 TRP 72 - QD ARG 346 far 0 100 0 - 9.2-32.6 HH2 TRP 72 - QD ARG 46 far 0 63 0 - 10.0-12.4 Violated in 1 structures by 0.01 A. Peak 1964 from c13no.peaks (3.24, 1.65, 28.60 ppm; 3.37 A): 1 out of 5 assignments used, quality = 0.97: QD ARG 46 + QG ARG 46 OK 97 97 100 100 2.0-2.1 2.1=100 HB2 PHE 47 - QG ARG 46 far 2 60 3 - 3.7-6.6 HB2 PHE 50 - QG ARG 46 far 0 92 0 - 6.1-10.3 HD2 ARG 70 - QG ARG 46 far 0 90 0 - 8.4-13.0 HA LEU 73 - QG ARG 346 far 0 98 0 - 10.0-33.2 Violated in 0 structures by 0.00 A. Peak 1965 from c13no.peaks (1.94, 1.65, 28.60 ppm; 2.77 A): 1 out of 3 assignments used, quality = 0.97: QB ARG 46 + QG ARG 46 OK 97 97 100 100 1.9-2.0 2.1=100 HB3 GLU 81 - QG ARG 346 far 2 100 3 - 3.3-28.4 HB2 LEU 65 - QG ARG 46 far 0 97 0 - 8.6-11.8 Violated in 0 structures by 0.00 A. Peak 1967 from c13no.peaks (1.94, 3.25, 43.81 ppm; 2.75 A): 2 out of 10 assignments used, quality = 0.99: QB ARG 46 + QD ARG 46 OK 97 97 100 100 1.9-2.3 2.3=100 HB3 ARG 103 + QD ARG 103 OK 65 80 93 88 1.9-3.4 3.4=54, 3.0/3552=28...(11) HB3 GLU 125 - QD ARG 103 far 17 97 18 - 1.9-9.8 HB3 GLU 81 - QD ARG 346 far 2 100 3 - 3.2-29.9 HG LEU 122 - QD ARG 103 far 2 97 3 - 3.3-6.1 HG LEU 118 - QD ARG 103 far 0 97 0 - 5.4-9.5 HB3 GLN 101 - QD ARG 103 far 0 87 0 - 6.2-8.7 HB3 GLU 113 - QD ARG 403 far 0 83 0 - 7.1-25.8 HB2 LEU 65 - QD ARG 46 far 0 97 0 - 8.3-13.1 HB3 GLU 81 - QD ARG 403 far 0 97 0 - 8.5-30.4 Violated in 0 structures by 0.00 A. Peak 1968 from c13no.peaks (1.65, 3.25, 43.81 ppm; 2.89 A): 1 out of 4 assignments used, quality = 1.00: QG ARG 46 + QD ARG 46 OK 100 100 100 100 2.0-2.1 2.1=100 HG2 LYS 80 - QD ARG 346 far 0 63 0 - 7.5-27.5 HB3 MET 83 - QD ARG 346 far 0 93 0 - 8.9-30.1 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 4 assignments used, quality = 1.00: QD PHE 47 + HB3 PHE 47 OK 100 100 100 100 2.3-2.6 2.4=100 QD PHE 47 - HB3 PHE 92 far 0 66 0 - 7.4-9.3 HE21 GLN 105 - HB3 PHE 92 far 0 61 0 - 7.9-11.8 QD PHE 47 - HB3 PHE 392 far 0 66 0 - 10.0-16.7 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 4 assignments used, quality = 0.99: H PHE 47 + HB3 PHE 47 OK 99 99 100 100 2.1-2.3 4.1=100 HE21 GLN 64 - HB3 PHE 92 far 0 65 0 - 7.4-13.2 HE21 GLN 64 - HB3 PHE 392 far 0 65 0 - 8.3-16.7 HE21 GLN 64 - HB3 PHE 347 far 0 99 0 - 9.8-22.8 Violated in 0 structures by 0.00 A. Peak 1971 from c13no.peaks (7.66, 3.27, 39.68 ppm; 4.91 A): 1 out of 1 assignment used, quality = 0.99: H PHE 47 + HB2 PHE 47 OK 99 99 100 100 2.5-3.2 4.1=100 Violated in 0 structures by 0.00 A. Peak 1972 from c13no.peaks (7.25, 3.27, 39.68 ppm; 4.61 A): 1 out of 1 assignment used, quality = 1.00: QD PHE 47 + HB2 PHE 47 OK 100 100 100 100 2.3-2.5 2.4=100 Violated in 0 structures by 0.00 A. Peak 1973 from c13no.peaks (7.25, 4.43, 60.22 ppm; 4.09 A): 1 out of 1 assignment used, quality = 1.00: QD PHE 47 + HA PHE 47 OK 100 100 100 100 2.5-3.4 3.7=100 Violated in 0 structures by 0.00 A. Peak 1974 from c13no.peaks (1.56, 4.43, 60.22 ppm; 4.29 A): 0 out of 5 assignments used, quality = 0.00: QB ALA 63 - HA PHE 347 far 9 95 10 - 4.4-15.2 QG ARG 66 - HA PHE 347 far 0 60 0 - 5.3-18.4 QG ARG 66 - HA PHE 47 far 0 60 0 - 7.4-8.7 QB ALA 63 - HA PHE 47 far 0 95 0 - 8.6-10.4 Violated in 20 structures by 1.88 A. Peak 1975 from c13no.peaks (1.05, 4.43, 60.22 ppm; 3.96 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 68 + HA PHE 47 OK 100 100 100 100 1.5-2.6 2486=99, 2.1/2487=63...(10) Violated in 0 structures by 0.00 A. Peak 1976 from c13no.peaks (2.77, 3.27, 39.68 ppm; 5.50 A increased from 4.79 A): 1 out of 1 assignment used, quality = 0.42: HB3 TRP 72 + HB2 PHE 47 OK 42 97 95 45 4.4-6.1 2633/1630=27...(3) Violated in 6 structures by 0.15 A. Peak 1977 from c13no.peaks (1.79, 2.84, 42.84 ppm; 4.03 A): 1 out of 12 assignments used, quality = 1.00: QB ARG 48 + QD ARG 48 OK 100 100 100 100 1.9-2.5 2.2=100 HG LEU 87 - QD ARG 48 far 0 78 0 - 5.9-8.7 HB3 GLU 41 - QD ARG 48 far 0 98 0 - 6.5-12.8 HG LEU 86 - QD ARG 48 far 0 85 0 - 7.3-11.8 HB2 LEU 86 - QD ARG 348 far 0 78 0 - 8.1-26.7 QE MET 83 - QD ARG 348 far 0 95 0 - 8.2-24.2 HB2 LEU 86 - QD ARG 48 far 0 78 0 - 8.6-12.5 HG LEU 86 - QD ARG 348 far 0 85 0 - 8.7-26.4 HG LEU 87 - QD ARG 348 far 0 78 0 - 8.8-22.4 QB ARG 48 - QD ARG 348 far 0 100 0 - 9.7-23.7 HB2 ARG 108 - QD ARG 348 far 0 76 0 - 9.7-33.2 HB3 ARG 74 - QD ARG 348 far 0 97 0 - 10.0-30.1 Violated in 0 structures by 0.00 A. Peak 1978 from c13no.peaks (1.63, 2.84, 42.84 ppm; 3.81 A): 1 out of 10 assignments used, quality = 0.95: QG ARG 48 + QD ARG 48 OK 95 95 100 100 2.0-2.1 2.1=100 HG LEU 45 - QD ARG 48 far 9 90 10 - 3.8-8.6 QG ARG 46 - QD ARG 48 far 0 90 0 - 5.2-9.0 QB ALA 95 - QD ARG 48 far 0 85 0 - 5.2-9.1 HG2 LYS 80 - QD ARG 348 far 0 98 0 - 5.8-28.1 QB ALA 43 - QD ARG 48 far 0 78 0 - 5.9-8.7 QB ALA 95 - QD ARG 348 far 0 85 0 - 7.1-14.7 QB ALA 43 - QD ARG 348 far 0 78 0 - 7.8-23.4 QG ARG 46 - QD ARG 348 far 0 90 0 - 9.1-25.4 Violated in 0 structures by 0.00 A. Peak 1979 from c13no.peaks (2.83, 1.62, 26.01 ppm; 4.23 A): 1 out of 1 assignment used, quality = 0.99: QD ARG 48 + QG ARG 48 OK 99 99 100 100 2.0-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 1980 from c13no.peaks (2.84, 1.78, 29.90 ppm; 4.32 A): 1 out of 2 assignments used, quality = 1.00: QD ARG 48 + QB ARG 48 OK 100 100 100 100 1.9-2.5 2.2=100 QD ARG 48 - QB ARG 348 far 0 100 0 - 9.7-23.7 Violated in 0 structures by 0.00 A. Peak 1981 from c13no.peaks (7.23, 2.84, 42.84 ppm; 4.58 A): 1 out of 3 assignments used, quality = 0.96: QD PHE 47 + QD ARG 48 OK 96 97 100 99 2.0-4.7 2.2/1982=62, 1987/2.1=56...(7) QD PHE 47 - QD ARG 348 far 0 97 0 - 6.1-20.9 HE21 GLN 105 - QD ARG 48 far 0 73 0 - 6.6-16.1 Violated in 2 structures by 0.01 A. Peak 1982 from c13no.peaks (7.39, 2.84, 42.84 ppm; 5.09 A increased from 4.79 A): 1 out of 6 assignments used, quality = 0.84: QE PHE 47 + QD ARG 48 OK 84 87 98 100 2.0-4.9 2.2/1981=86, 1345/2.5=69...(5) HH2 TRP 72 - QD ARG 48 far 12 97 13 - 4.6-8.3 H GLU 67 - QD ARG 348 lone 0 100 28 1 2.6-22.1 QE PHE 47 - QD ARG 348 far 0 87 0 - 6.4-19.7 HZ2 TRP 72 - QD ARG 48 far 0 78 0 - 6.8-10.4 H GLU 67 - QD ARG 48 far 0 100 0 - 9.2-12.5 Violated in 0 structures by 0.00 A. Peak 1983 from c13no.peaks (8.38, 2.84, 42.84 ppm; 5.15 A): 1 out of 3 assignments used, quality = 0.99: H ARG 48 + QD ARG 48 OK 99 99 100 100 1.9-4.5 744=99, 747/2.1=95...(5) H ARG 74 - QD ARG 348 far 0 68 0 - 8.2-28.2 H ARG 48 - QD ARG 348 far 0 99 0 - 9.9-26.0 Violated in 0 structures by 0.00 A. Peak 1984 from c13no.peaks (8.55, 2.84, 42.84 ppm; 5.22 A): 0 out of 2 assignments used, quality = 0.00: H GLN 105 - QD ARG 48 far 0 60 0 - 8.0-18.6 H GLU 60 - QD ARG 348 far 0 57 0 - 8.5-20.1 Violated in 20 structures by 5.63 A. Peak 1985 from c13no.peaks (8.86, 2.84, 42.84 ppm; 5.41 A): 0 out of 0 assignments used, quality = 0.00: Peak 1986 from c13no.peaks (9.92, 2.84, 42.84 ppm; 4.47 A): 1 out of 1 assignment used, quality = 0.99: HE ARG 48 + QD ARG 48 OK 99 99 100 100 2.2-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 1987 from c13no.peaks (7.24, 1.62, 26.01 ppm; 5.26 A): 1 out of 3 assignments used, quality = 1.00: QD PHE 47 + QG ARG 48 OK 100 100 100 100 1.6-5.3 1981/2.1=85, 2.2/1988=72...(9) QD PHE 47 - QG ARG 348 far 0 100 0 - 6.4-22.7 HE21 GLN 105 - QG ARG 48 far 0 93 0 - 6.8-15.2 Violated in 1 structures by 0.00 A. Peak 1988 from c13no.peaks (7.39, 1.62, 26.01 ppm; 5.50 A): 1 out of 6 assignments used, quality = 0.85: QE PHE 47 + QG ARG 48 OK 85 87 98 100 2.1-5.8 1982/2.1=86, 2.2/1987=82...(7) HH2 TRP 72 - QG ARG 48 far 17 97 18 - 5.0-8.9 H GLU 67 - QG ARG 348 lone 0 100 25 2 1.7-21.5 QE PHE 47 - QG ARG 348 far 0 87 0 - 6.3-21.5 HZ2 TRP 72 - QG ARG 48 far 0 78 0 - 7.1-10.9 H GLU 67 - QG ARG 48 far 0 100 0 - 9.7-12.2 Violated in 2 structures by 0.03 A. Peak 1989 from c13no.peaks (8.37, 1.62, 26.01 ppm; 4.37 A): 1 out of 2 assignments used, quality = 1.00: H ARG 48 + QG ARG 48 OK 100 100 100 100 1.7-4.0 4.3=100 H ARG 74 - QG ARG 348 far 0 89 0 - 9.1-27.0 Violated in 0 structures by 0.00 A. Peak 1990 from c13no.peaks (9.92, 1.62, 26.01 ppm; 4.84 A): 1 out of 1 assignment used, quality = 0.99: HE ARG 48 + QG ARG 48 OK 99 99 100 100 2.1-3.1 3.0=100 Violated in 0 structures by 0.00 A. Peak 1991 from c13no.peaks (8.37, 1.78, 29.90 ppm; 4.44 A): 1 out of 2 assignments used, quality = 1.00: H ARG 48 + QB ARG 48 OK 100 100 100 100 2.1-2.7 3.2=100 H ARG 74 - QB ARG 348 far 0 89 0 - 9.8-28.3 Violated in 0 structures by 0.00 A. Peak 1992 from c13no.peaks (8.47, 1.78, 29.90 ppm; 4.37 A): 0 out of 0 assignments used, quality = 0.00: Peak 1993 from c13no.peaks (8.02, 1.78, 29.90 ppm; 4.56 A): 1 out of 2 assignments used, quality = 1.00: H CYS 49 + QB ARG 48 OK 100 100 100 100 2.7-3.8 4.0=100 H LEU 84 - QB ARG 348 far 0 73 0 - 9.6-27.0 Violated in 0 structures by 0.00 A. Peak 1994 from c13no.peaks (7.37, 1.78, 29.90 ppm; 5.37 A): 1 out of 7 assignments used, quality = 0.97: QE PHE 47 + QB ARG 48 OK 97 100 98 99 2.7-5.1 ~1981=65, ~1987=58...(6) H GLU 67 - QB ARG 348 lone 0 83 25 1 2.5-21.9 QE PHE 47 - QB ARG 348 far 0 100 0 - 7.0-21.1 HZ2 TRP 72 - QB ARG 48 far 0 100 0 - 7.5-9.4 H TRP 72 - QB ARG 48 far 0 78 0 - 9.1-10.9 H TRP 72 - QB ARG 348 far 0 78 0 - 9.4-28.6 H GLU 67 - QB ARG 48 far 0 83 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 1995 from c13no.peaks (6.43, 3.83, 55.78 ppm; 5.47 A): 1 out of 1 assignment used, quality = 0.82: HE22 GLN 91 + HA ARG 48 OK 82 97 90 94 3.0-4.8 1.7/414=93, 1162/3.4=14 Violated in 0 structures by 0.00 A. Peak 1996 from c13no.peaks (6.69, 3.83, 55.78 ppm; 4.98 A): 1 out of 3 assignments used, quality = 0.79: HE21 GLN 91 + HA ARG 48 OK 79 87 95 96 2.3-4.5 414=84, 1.7/1995=69, ~1162=9 HE22 GLN 101 - HA ARG 48 far 0 76 0 - 7.7-12.9 HE22 GLN 105 - HA ARG 48 far 0 100 0 - 8.0-15.7 Violated in 0 structures by 0.00 A. Peak 1997 from c13no.peaks (6.90, 3.83, 55.78 ppm; 5.31 A): 1 out of 5 assignments used, quality = 0.99: H PHE 50 + HA ARG 48 OK 99 99 100 99 2.9-3.6 141/3.6=90, 770=90, 777/3.4=45 QD PHE 92 - HA ARG 348 far 0 89 0 - 7.0-16.0 QD PHE 92 - HA ARG 48 far 0 89 0 - 7.7-9.5 HE22 GLN 59 - HA ARG 348 far 0 95 0 - 8.9-20.1 HZ PHE 92 - HA ARG 348 far 0 98 0 - 9.7-20.4 Violated in 0 structures by 0.00 A. Peak 1998 from c13no.peaks (7.23, 3.83, 55.78 ppm; 5.45 A): 1 out of 3 assignments used, quality = 0.94: QD PHE 47 + HA ARG 48 OK 94 97 100 98 2.4-3.8 1981/1185=73...(4) QD PHE 47 - HA ARG 348 far 0 97 0 - 8.7-23.1 HE21 GLN 105 - HA ARG 48 far 0 73 0 - 9.4-15.5 Violated in 0 structures by 0.00 A. Peak 1999 from c13no.peaks (8.03, 3.83, 55.78 ppm; 5.16 A): 1 out of 1 assignment used, quality = 1.00: H CYS 49 + HA ARG 48 OK 100 100 100 100 3.1-3.4 3.6=100 Violated in 0 structures by 0.00 A. Peak 2000 from c13no.peaks (8.37, 3.83, 55.78 ppm; 4.86 A): 1 out of 1 assignment used, quality = 1.00: H ARG 48 + HA ARG 48 OK 100 100 100 100 2.8-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 2001 from c13no.peaks (8.51, 3.83, 55.78 ppm; 4.97 A): 0 out of 5 assignments used, quality = 0.00: H LEU 89 - HA ARG 348 far 0 100 0 - 5.9-23.5 H LEU 68 - HA ARG 348 far 0 100 0 - 6.3-24.6 H LEU 89 - HA ARG 48 far 0 100 0 - 7.9-9.8 H LEU 68 - HA ARG 48 far 0 100 0 - 7.9-9.3 H ALA 116 - HA ARG 348 far 0 100 0 - 8.0-23.1 Violated in 20 structures by 1.74 A. Peak 2002 from c13no.peaks (4.00, 3.08, 27.44 ppm; 5.10 A): 1 out of 8 assignments used, quality = 0.89: HA ARG 46 + HB2 CYS 49 OK 89 90 100 99 2.0-4.2 2003/1.8=85, 757/760=75...(4) HB3 SER 111 - HB2 CYS 349 far 0 100 0 - 6.1-29.4 HA PRO 112 - HB2 CYS 349 far 0 89 0 - 6.8-24.7 HA GLN 91 - HB2 CYS 49 far 0 65 0 - 7.1-10.7 HA PHE 92 - HB2 CYS 349 far 0 100 0 - 8.0-23.2 HA GLN 91 - HB2 CYS 349 far 0 65 0 - 8.2-28.0 HB3 SER 79 - HB2 CYS 349 far 0 100 0 - 8.5-35.5 QA GLY 127 - HB2 CYS 349 far 0 60 0 - 9.7-32.8 Violated in 0 structures by 0.00 A. Peak 2003 from c13no.peaks (4.00, 2.88, 27.44 ppm; 4.88 A): 1 out of 9 assignments used, quality = 0.89: HA ARG 46 + HB3 CYS 49 OK 89 92 100 97 2.2-3.7 2002/1.8=75, 757/761=73...(4) HB3 SER 111 - HB3 CYS 349 far 0 100 0 - 6.0-27.8 HA GLN 91 - HB3 CYS 49 far 0 68 0 - 7.5-10.4 HA PRO 112 - HB3 CYS 349 far 0 90 0 - 8.0-23.2 HB3 SER 79 - HB3 CYS 349 far 0 100 0 - 8.5-34.0 QA GLY 121 - HB3 CYS 349 far 0 85 0 - 9.0-23.6 HA PHE 92 - HB3 CYS 349 far 0 100 0 - 9.2-22.6 HA GLN 91 - HB3 CYS 349 far 0 68 0 - 9.8-27.4 HA PHE 92 - HB3 CYS 49 far 0 100 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 2004 from c13no.peaks (6.88, 2.88, 27.44 ppm; 5.50 A): 1 out of 3 assignments used, quality = 0.97: H PHE 50 + HB3 CYS 49 OK 97 97 100 100 2.9-4.3 4.4=100 HE22 GLN 64 - HB3 CYS 349 far 2 95 3 - 5.1-23.6 HE22 GLN 64 - HB3 CYS 49 far 0 95 0 - 8.0-13.2 Violated in 0 structures by 0.00 A. Peak 2005 from c13no.peaks (8.04, 2.88, 27.44 ppm; 4.08 A): 1 out of 2 assignments used, quality = 0.96: H CYS 49 + HB3 CYS 49 OK 96 96 100 100 2.2-3.2 4.0=100 H LEU 84 - HB3 CYS 349 far 0 99 0 - 6.1-29.5 Violated in 0 structures by 0.00 A. Peak 2006 from c13no.peaks (6.88, 3.08, 27.44 ppm; 5.38 A): 1 out of 3 assignments used, quality = 0.97: H PHE 50 + HB2 CYS 49 OK 97 97 100 100 3.6-4.4 4.4=100 HE22 GLN 64 - HB2 CYS 349 far 2 95 3 - 5.4-24.7 HE22 GLN 64 - HB2 CYS 49 far 0 95 0 - 9.4-14.3 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 2.1-3.5 4.0=100 H LEU 84 - HB2 CYS 349 far 0 96 0 - 5.0-30.9 Violated in 0 structures by 0.00 A. Peak 2008 from c13no.peaks (1.62, 2.61, 40.84 ppm; 4.79 A): 1 out of 10 assignments used, quality = 0.37: QB ALA 95 + HB3 PHE 50 OK 37 99 38 100 1.7-6.2 278/2.5=98, 8295/2370=66...(7) QG ARG 48 - HB3 PHE 50 far 5 100 5 - 5.2-6.9 QG ARG 66 - HB3 PHE 350 far 3 65 5 - 4.5-16.8 QG ARG 66 - HB3 PHE 50 far 0 65 0 - 6.3-9.9 QB ALA 95 - HB3 PHE 350 far 0 99 0 - 7.0-13.2 QG ARG 46 - HB3 PHE 50 far 0 60 0 - 7.2-9.1 QB ALA 43 - HB3 PHE 50 far 0 98 0 - 8.0-9.9 QG ARG 48 - HB3 PHE 350 far 0 100 0 - 8.4-23.8 HG LEU 45 - HB3 PHE 50 far 0 100 0 - 9.7-12.9 HG2 LYS 80 - HB3 PHE 350 far 0 100 0 - 9.8-26.2 Violated in 9 structures by 0.36 A. Peak 2009 from c13no.peaks (1.04, 2.61, 40.84 ppm; 4.72 A): 1 out of 2 assignments used, quality = 0.97: QD1 LEU 68 + HB3 PHE 50 OK 97 100 98 100 2.6-4.9 279/2.5=95, 2498=94...(5) QD1 LEU 68 - HB3 PHE 350 far 0 100 0 - 8.8-19.4 Violated in 2 structures by 0.02 A. Peak 2010 from c13no.peaks (0.74, 2.61, 40.84 ppm; 5.30 A): 1 out of 9 assignments used, quality = 0.96: QD1 LEU 65 + HB3 PHE 50 OK 96 96 100 100 1.9-5.2 2.1/2370=99, 284/2.5=84...(11) QD1 LEU 65 - HB3 PHE 350 far 5 96 5 - 4.4-14.7 QD2 LEU 89 - HB3 PHE 350 far 0 100 0 - 6.0-18.0 QD1 LEU 87 - HB3 PHE 50 far 0 100 0 - 6.2-7.5 QD2 LEU 45 - HB3 PHE 50 far 0 96 0 - 7.4-9.9 QD1 LEU 84 - HB3 PHE 350 far 0 100 0 - 8.4-20.8 QD2 LEU 89 - HB3 PHE 50 far 0 100 0 - 8.4-11.2 QD1 LEU 87 - HB3 PHE 350 far 0 100 0 - 8.5-18.9 QD1 LEU 84 - HB3 PHE 50 far 0 100 0 - 9.8-11.6 Violated in 5 structures by 0.06 A. Peak 2011 from c13no.peaks (0.59, 2.61, 40.84 ppm; 4.33 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 65 + HB3 PHE 50 OK 100 100 100 100 1.6-3.3 2370=100, 281/2.5=87...(13) QD2 LEU 65 - HB3 PHE 350 far 0 100 0 - 6.7-16.1 Violated in 0 structures by 0.00 A. Peak 2012 from c13no.peaks (1.61, 3.26, 40.84 ppm; 5.50 A increased from 4.96 A): 2 out of 8 assignments used, quality = 1.00: QB ALA 95 + HB2 PHE 50 OK 100 100 100 100 3.2-5.7 278/2.5=98, 1714=97...(7) QG ARG 48 + HB2 PHE 50 OK 26 100 33 80 5.4-6.9 4.2/2026=60, 777/772=50 QG ARG 66 - HB2 PHE 350 poor 18 78 23 - 3.9-16.9 QB ALA 95 - HB2 PHE 350 far 0 100 0 - 7.1-12.7 QB ALA 43 - HB2 PHE 50 far 0 100 0 - 7.1-10.2 QG ARG 48 - HB2 PHE 350 far 0 100 0 - 7.3-23.4 QG ARG 66 - HB2 PHE 50 far 0 78 0 - 7.8-9.3 HG LEU 45 - HB2 PHE 50 far 0 100 0 - 9.6-12.9 Violated in 1 structures by 0.00 A. Peak 2013 from c13no.peaks (1.04, 3.26, 40.84 ppm; 5.45 A increased from 4.59 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 68 + HB2 PHE 50 OK 100 100 100 100 1.7-5.4 279/2.5=99, 2009/1.8=95...(6) QD1 LEU 68 - HB2 PHE 350 far 0 100 0 - 8.1-18.7 Violated in 0 structures by 0.00 A. Peak 2014 from c13no.peaks (0.59, 3.26, 40.84 ppm; 4.38 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 65 + HB2 PHE 50 OK 100 100 100 100 1.7-4.2 2370/1.8=89, 281/2.5=88...(13) QD2 LEU 65 - HB2 PHE 350 far 0 100 0 - 6.4-16.1 Violated in 0 structures by 0.00 A. Peak 2017 from c13no.peaks (6.90, 2.61, 40.84 ppm; 3.72 A): 1 out of 8 assignments used, quality = 1.00: H PHE 50 + HB3 PHE 50 OK 100 100 100 100 2.1-2.8 775=99, 772/1.8=86...(6) QD PHE 92 - HB3 PHE 50 far 0 85 0 - 4.9-8.2 HE22 GLN 64 - HB3 PHE 50 far 0 63 0 - 5.2-10.2 QD PHE 92 - HB3 PHE 350 far 0 85 0 - 5.7-13.7 HE22 GLN 64 - HB3 PHE 350 far 0 63 0 - 6.8-19.1 HE22 GLN 59 - HB3 PHE 350 far 0 92 0 - 7.1-16.2 HZ PHE 92 - HB3 PHE 50 far 0 99 0 - 8.9-12.3 HZ PHE 92 - HB3 PHE 350 far 0 99 0 - 9.0-16.0 Violated in 0 structures by 0.00 A. Peak 2018 from c13no.peaks (7.72, 2.61, 40.84 ppm; 5.11 A): 1 out of 7 assignments used, quality = 1.00: H HIS 51 + HB3 PHE 50 OK 100 100 100 100 3.2-4.1 4.5=100 H ALA 63 - HB3 PHE 350 far 17 99 18 - 3.1-15.5 H ALA 63 - HB3 PHE 50 far 0 99 0 - 6.9-9.5 H GLU 90 - HB3 PHE 350 far 0 65 0 - 7.6-21.5 H HIS 51 - HB3 PHE 350 far 0 100 0 - 7.8-21.4 H THR 56 - HB3 PHE 350 far 0 100 0 - 9.0-19.7 H GLU 90 - HB3 PHE 50 far 0 65 0 - 9.1-11.2 Violated in 0 structures by 0.00 A. Peak 2019 from c13no.peaks (7.02, 2.61, 40.84 ppm; 3.73 A): 1 out of 6 assignments used, quality = 1.00: QD PHE 50 + HB3 PHE 50 OK 100 100 100 100 2.3-2.7 2.5=100 HD2 HIS 51 - HB3 PHE 50 far 0 89 0 - 5.8-8.8 QE PHE 92 - HB3 PHE 350 far 0 60 0 - 6.5-13.5 QE PHE 92 - HB3 PHE 50 far 0 60 0 - 6.7-10.0 HD2 HIS 51 - HB3 PHE 350 far 0 89 0 - 6.9-21.1 QD PHE 50 - HB3 PHE 350 far 0 100 0 - 8.1-17.7 Violated in 0 structures by 0.00 A. Peak 2020 from c13no.peaks (7.28, 2.61, 40.84 ppm; 4.73 A): 1 out of 3 assignments used, quality = 0.99: QE PHE 50 + HB3 PHE 50 OK 99 99 100 100 4.4-4.5 4.4=100 QE PHE 50 - HB3 PHE 350 far 0 99 0 - 7.0-16.1 HE21 GLN 105 - HB3 PHE 50 far 0 65 0 - 9.9-16.8 Violated in 0 structures by 0.00 A. Peak 2021 from c13no.peaks (6.90, 3.26, 40.84 ppm; 3.70 A): 1 out of 8 assignments used, quality = 1.00: H PHE 50 + HB2 PHE 50 OK 100 100 100 100 2.1-2.9 772=100, 775/1.8=84...(9) QD PHE 92 - HB2 PHE 50 far 0 85 0 - 4.5-8.2 QD PHE 92 - HB2 PHE 350 far 0 85 0 - 4.6-14.2 HE22 GLN 64 - HB2 PHE 350 far 0 63 0 - 5.6-18.2 HE22 GLN 64 - HB2 PHE 50 far 0 63 0 - 5.7-9.6 HE22 GLN 59 - HB2 PHE 350 far 0 92 0 - 6.4-16.4 HZ PHE 92 - HB2 PHE 350 far 0 99 0 - 7.4-16.8 HZ PHE 92 - HB2 PHE 50 far 0 99 0 - 8.7-11.7 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 2.3-2.7 2.5=100 QE PHE 92 - HB2 PHE 350 far 0 60 0 - 4.9-14.1 HD2 HIS 51 - HB2 PHE 50 far 0 89 0 - 6.2-8.6 QE PHE 92 - HB2 PHE 50 far 0 60 0 - 6.3-9.6 QD PHE 50 - HB2 PHE 350 far 0 100 0 - 7.4-16.9 HD2 HIS 51 - HB2 PHE 350 far 0 89 0 - 7.9-20.9 Violated in 0 structures by 0.00 A. Peak 2023 from c13no.peaks (7.29, 3.26, 40.84 ppm; 4.85 A): 1 out of 2 assignments used, quality = 1.00: QE PHE 50 + HB2 PHE 50 OK 100 100 100 100 4.4-4.5 4.4=100 QE PHE 50 - HB2 PHE 350 far 2 100 3 - 5.4-15.4 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 5 assignments used, quality = 0.97: H HIS 51 + HB2 PHE 50 OK 97 97 100 100 3.0-4.3 4.5=100 H ALA 63 - HB2 PHE 350 lone 1 93 30 2 2.4-15.4 75/2.4=1 H ALA 63 - HB2 PHE 50 far 0 93 0 - 7.4-9.2 H THR 56 - HB2 PHE 350 far 0 100 0 - 7.7-18.7 H HIS 51 - HB2 PHE 350 far 0 97 0 - 8.0-20.7 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 = 0.86: H CYS 49 + HB3 PHE 50 OK 86 87 100 99 4.0-5.3 141/775=85, 2026/1.8=80 H LEU 84 - HB3 PHE 350 far 0 100 0 - 9.4-25.7 Violated in 0 structures by 0.00 A. Peak 2026 from c13no.peaks (8.04, 3.26, 40.84 ppm; 5.41 A): 1 out of 1 assignment used, quality = 0.95: H CYS 49 + HB2 PHE 50 OK 95 96 100 100 4.3-5.2 141/772=93, 2025/1.8=81...(4) Violated in 0 structures by 0.00 A. Peak 2027 from c13no.peaks (6.90, 4.14, 60.10 ppm; 3.86 A): 1 out of 10 assignments used, quality = 1.00: H PHE 50 + HA PHE 50 OK 100 100 100 100 2.7-2.9 2.9=100 QD PHE 92 - HA PHE 350 far 2 85 3 - 4.3-14.4 HE22 GLN 64 - HA PHE 50 far 0 63 0 - 4.9-9.6 QD PHE 92 - HA PHE 50 far 0 85 0 - 6.5-9.8 HE22 GLN 64 - HA PHE 350 far 0 63 0 - 6.6-19.8 HE22 GLN 59 - HA PHE 350 far 0 92 0 - 7.5-15.2 HZ PHE 92 - HA PHE 350 far 0 99 0 - 8.4-16.1 HE22 GLN 107 - HA GLU 99 far 0 86 0 - 8.7-11.4 HE22 GLN 59 - HA GLU 399 far 0 74 0 - 9.5-24.7 HZ PHE 92 - HA GLU 99 far 0 83 0 - 9.7-14.5 Violated in 0 structures by 0.00 A. Peak 2028 from c13no.peaks (7.02, 4.14, 60.10 ppm; 3.77 A): 1 out of 8 assignments used, quality = 1.00: QD PHE 50 + HA PHE 50 OK 100 100 100 100 2.2-3.0 3.7=100 HD2 HIS 51 - HA PHE 50 far 2 89 3 - 4.2-7.2 QE PHE 92 - HA PHE 350 far 0 60 0 - 6.0-13.6 QD PHE 50 - HA PHE 350 far 0 100 0 - 7.6-18.4 QE PHE 92 - HA PHE 50 far 0 60 0 - 7.8-11.0 HD2 HIS 51 - HA GLU 99 far 0 70 0 - 8.4-15.6 HD2 HIS 51 - HA PHE 350 far 0 89 0 - 9.0-20.9 QE PHE 92 - HA GLU 99 far 0 45 0 - 9.1-12.6 Violated in 0 structures by 0.00 A. Peak 2029 from c13no.peaks (7.72, 4.14, 60.10 ppm; 3.28 A): 1 out of 7 assignments used, quality = 1.00: H HIS 51 + HA PHE 50 OK 100 100 100 100 2.1-2.5 796=100, 75/81=41...(6) H ALA 63 - HA PHE 350 far 0 99 0 - 5.2-16.8 H GLU 90 - HA PHE 350 far 0 65 0 - 5.5-22.9 H ALA 63 - HA PHE 50 far 0 99 0 - 6.6-9.9 H THR 56 - HA PHE 350 far 0 100 0 - 7.9-19.4 H HIS 51 - HA PHE 350 far 0 100 0 - 9.1-22.1 H THR 56 - HA GLU 399 far 0 85 0 - 9.8-23.7 Violated in 0 structures by 0.00 A. Peak 2030 from c13no.peaks (9.55, 4.15, 59.94 ppm; 4.08 A): 1 out of 1 assignment used, quality = 1.00: H GLU 99 + HA GLU 99 OK 100 100 100 100 2.7-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2031 from c13no.peaks (7.37, 4.15, 59.94 ppm; 3.93 A): 1 out of 6 assignments used, quality = 1.00: H ILE 100 + HA GLU 99 OK 100 100 100 100 3.4-3.5 3.6=100 H ARG 103 - HA GLU 99 poor 8 98 25 31 3.5-5.3 458/2033=30 QE PHE 47 - HA PHE 350 far 0 85 0 - 5.7-21.4 QE PHE 47 - HA PHE 50 far 0 85 0 - 6.1-8.0 H GLU 67 - HA PHE 350 far 0 61 0 - 6.5-23.1 H GLU 67 - HA PHE 50 far 0 61 0 - 6.9-10.5 Violated in 0 structures by 0.00 A. Peak 2032 from c13no.peaks (8.48, 4.15, 59.94 ppm; 5.32 A increased from 4.48 A): 1 out of 8 assignments used, quality = 0.89: H GLN 101 + HA GLU 99 OK 89 90 100 98 4.6-5.1 454/3.6=85, 453/3.0=70...(4) H GLY 127 - HA GLU 99 far 7 98 8 - 2.3-17.6 H LEU 89 - HA PHE 350 far 4 50 8 - 2.5-22.1 H GLN 59 - HA PHE 350 far 0 81 0 - 7.4-15.6 H ALA 116 - HA PHE 350 far 0 54 0 - 8.5-18.9 H GLN 59 - HA GLU 399 far 0 98 0 - 9.2-24.2 H LEU 89 - HA GLU 399 far 0 65 0 - 9.6-29.3 H ALA 116 - HA GLU 399 far 0 71 0 - 9.9-25.0 Violated in 0 structures by 0.00 A. Peak 2033 from c13no.peaks (8.09, 4.14, 60.10 ppm; 4.61 A increased from 4.34 A): 1 out of 5 assignments used, quality = 0.37: H ALA 102 + HA GLU 99 OK 37 79 100 47 3.9-4.6 467/2032=31, 2241/3.4=21 H LEU 62 - HA PHE 50 far 0 65 0 - 5.8-9.7 H LEU 62 - HA PHE 350 far 0 65 0 - 6.6-15.9 H GLY 106 - HA GLU 99 far 0 52 0 - 8.6-10.3 H LEU 45 - HA PHE 50 far 0 87 0 - 9.3-11.4 Violated in 1 structures by 0.00 A. Peak 2034 from c13no.peaks (0.90, 4.15, 59.94 ppm; 4.54 A): 0 out of 14 assignments used, quality = 0.00: QG1 VAL 88 - HA PHE 350 far 13 85 15 - 0.9-15.7 QD1 ILE 100 - HA GLU 99 far 5 71 8 - 4.3-6.5 QG1 VAL 88 - HA PHE 50 far 0 85 0 - 5.4-9.6 QG2 ILE 100 - HA GLU 99 far 0 100 0 - 6.0-6.1 QD2 LEU 118 - HA GLU 399 far 0 97 0 - 7.0-23.9 HB3 LEU 96 - HA GLU 99 far 0 92 0 - 7.2-8.4 QD2 LEU 86 - HA PHE 350 far 0 74 0 - 7.7-22.8 QD1 LEU 118 - HA GLU 99 far 0 65 0 - 7.9-11.4 QG1 VAL 88 - HA GLU 399 far 0 100 0 - 8.3-22.2 QD1 ILE 100 - HA GLU 399 far 0 71 0 - 8.5-16.3 QD1 LEU 118 - HA GLU 399 far 0 65 0 - 9.4-22.5 HB3 LEU 96 - HA PHE 50 far 0 74 0 - 9.7-14.6 QD1 ILE 100 - HA PHE 50 far 0 54 0 - 9.9-13.6 QD2 LEU 86 - HA GLU 399 far 0 92 0 - 9.9-30.0 Violated in 15 structures by 0.49 A. Peak 2035 from c13no.peaks (0.59, 4.15, 59.94 ppm; 5.25 A increased from 4.94 A): 1 out of 2 assignments used, quality = 0.85: QD2 LEU 65 + HA PHE 50 OK 85 85 100 100 2.8-5.2 281/81=91, 2370/3.0=90...(7) QD2 LEU 65 - HA PHE 350 far 2 85 3 - 4.9-17.3 Violated in 4 structures by 0.04 A. Peak 2036 from c13no.peaks (0.46, 4.15, 59.94 ppm; 5.23 A): 0 out of 3 assignments used, quality = 0.00: QD1 LEU 62 - HA PHE 350 far 6 65 10 - 5.4-12.0 QD1 LEU 62 - HA PHE 50 far 2 65 3 - 5.8-11.4 QD1 LEU 62 - HA GLU 399 far 0 83 0 - 9.0-18.6 Violated in 20 structures by 2.00 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 HE3 LYS 80 - HB3 HIS 351 far 0 73 0 - 9.2-31.8 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 7 assignments used, quality = 0.85: HA PHE 50 + HB3 HIS 51 OK 85 97 95 92 3.9-5.1 796/784=75, 2041/1.8=58 HA PRO 98 - HB3 HIS 51 far 0 57 0 - 5.8-16.4 HA GLN 64 - HB3 HIS 351 far 0 97 0 - 5.9-22.6 HD2 PRO 112 - HB3 HIS 351 far 0 100 0 - 6.2-23.2 HA GLN 64 - HB3 HIS 51 far 0 97 0 - 7.6-13.3 HA PHE 50 - HB3 HIS 351 far 0 97 0 - 8.7-23.5 HA GLU 99 - HB3 HIS 51 far 0 83 0 - 9.8-18.8 Violated in 2 structures by 0.04 A. Peak 2039 from c13no.peaks (4.73, 2.87, 31.29 ppm; 3.56 A): 1 out of 2 assignments used, quality = 1.00: HA HIS 51 + HB3 HIS 51 OK 100 100 100 100 2.2-3.0 3.0=100 HA HIS 51 - HB3 HIS 351 far 0 100 0 - 9.1-20.8 Violated in 0 structures by 0.00 A. Peak 2040 from c13no.peaks (2.88, 2.96, 31.29 ppm; 2.47 A): 1 out of 2 assignments used, quality = 1.00: HB3 HIS 51 + HB2 HIS 51 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 CYS 49 - HB2 HIS 51 far 0 100 0 - 5.7-8.7 Violated in 0 structures by 0.00 A. Peak 2041 from c13no.peaks (4.13, 2.96, 31.29 ppm; 5.48 A increased from 4.62 A): 1 out of 8 assignments used, quality = 0.97: HA PHE 50 + HB2 HIS 51 OK 97 97 100 100 3.9-5.3 2038/1.8=96, 796/2057=87 HA GLN 64 - HB2 HIS 351 far 5 97 5 - 5.0-23.2 HA PRO 98 - HB2 HIS 51 far 1 57 3 - 5.7-17.3 HD2 PRO 112 - HB2 HIS 351 far 0 100 0 - 6.9-24.2 HA PHE 50 - HB2 HIS 351 far 0 97 0 - 7.3-23.2 HA GLN 64 - HB2 HIS 51 far 0 97 0 - 8.1-13.0 HA GLU 99 - HB2 HIS 51 far 0 83 0 - 9.3-19.4 HA ALA 102 - HB2 HIS 51 far 0 100 0 - 9.4-20.6 Violated in 0 structures by 0.00 A. Peak 2042 from c13no.peaks (2.28, 2.87, 31.29 ppm; 4.31 A): 0 out of 12 assignments used, quality = 0.00: HB2 GLN 64 - HB3 HIS 51 far 2 100 3 - 4.8-10.4 HB2 LEU 89 - HB3 HIS 351 far 2 96 3 - 4.8-25.4 HB2 GLN 64 - HB3 HIS 351 far 0 100 0 - 5.8-22.2 QG GLU 54 - HB3 HIS 351 far 0 93 0 - 6.4-16.3 HG3 GLU 85 - HB3 HIS 351 far 0 85 0 - 6.5-27.9 HG2 PRO 97 - HB3 HIS 51 far 0 99 0 - 6.9-13.8 QG GLU 54 - HB3 HIS 51 far 0 93 0 - 7.0-10.6 HG2 PRO 58 - HB3 HIS 351 far 0 89 0 - 7.2-15.1 QG GLU 125 - HB3 HIS 351 far 0 68 0 - 8.5-25.4 HG3 GLU 67 - HB3 HIS 351 far 0 73 0 - 9.0-27.1 HB VAL 119 - HB3 HIS 351 far 0 99 0 - 9.2-16.6 HG3 GLU 114 - HB3 HIS 351 far 0 99 0 - 9.6-24.0 Violated in 20 structures by 2.27 A. Peak 2043 from c13no.peaks (2.15, 2.87, 31.29 ppm; 5.41 A increased from 4.56 A): 1 out of 11 assignments used, quality = 0.93: QG GLU 53 + HB3 HIS 51 OK 93 100 95 98 3.8-6.0 2086/1.8=80, 2089/4.0=76...(4) HB2 GLU 60 - HB3 HIS 351 poor 20 73 28 99 3.6-15.6 1.8/2044=95, ~2049=73 QG GLU 53 - HB3 HIS 351 far 2 100 3 - 5.9-17.2 HB3 GLN 64 - HB3 HIS 51 far 2 98 3 - 5.6-11.8 QB GLU 85 - HB3 HIS 351 far 2 65 3 - 4.1-23.9 QB GLU 67 - HB3 HIS 351 far 2 63 3 - 5.9-23.4 HB2 GLU 60 - HB3 HIS 51 far 0 73 0 - 6.6-12.6 HB2 LEU 68 - HB3 HIS 351 far 0 95 0 - 7.1-26.7 HB3 GLN 64 - HB3 HIS 351 far 0 98 0 - 7.1-22.7 QG GLU 90 - HB3 HIS 351 far 0 97 0 - 7.2-23.7 QB GLU 67 - HB3 HIS 51 far 0 63 0 - 9.9-14.4 Violated in 3 structures by 0.12 A. Peak 2044 from c13no.peaks (2.02, 2.87, 31.29 ppm; 4.63 A): 0 out of 14 assignments used, quality = 0.00: HB3 GLU 60 - HB3 HIS 351 poor 17 81 25 84 2.2-17.0 2049/1.8=75, 794/4.6=17...(4) HB3 PRO 97 - HB3 HIS 51 far 2 98 3 - 4.9-12.4 HG3 GLN 101 - HB3 HIS 51 far 0 65 0 - 5.4-13.3 QB GLU 54 - HB3 HIS 351 far 0 99 0 - 5.5-16.6 HG LEU 93 - HB3 HIS 351 far 0 60 0 - 6.4-22.1 HB2 GLU 81 - HB3 HIS 351 far 0 96 0 - 7.3-28.7 QB GLU 54 - HB3 HIS 51 far 0 99 0 - 8.0-11.1 HB3 GLU 60 - HB3 HIS 51 far 0 81 0 - 8.2-14.3 QB GLU 99 - HB3 HIS 51 far 0 83 0 - 8.5-16.4 HG LEU 68 - HB3 HIS 51 far 0 93 0 - 8.7-11.8 QB GLN 82 - HB3 HIS 351 far 0 65 0 - 9.2-29.5 HG3 GLN 101 - HB3 HIS 351 far 0 65 0 - 9.5-19.4 HG LEU 68 - HB3 HIS 351 far 0 93 0 - 9.7-27.7 HG LEU 93 - HB3 HIS 51 far 0 60 0 - 9.9-15.8 Violated in 10 structures by 0.62 A. Peak 2045 from c13no.peaks (1.85, 2.87, 31.29 ppm; 5.50 A): 0 out of 6 assignments used, quality = 0.00: QB ARG 66 - HB3 HIS 351 far 10 99 10 - 2.9-21.5 HG2 GLN 91 - HB3 HIS 351 far 5 92 5 - 4.7-24.8 HG LEU 96 - HB3 HIS 351 far 2 81 3 - 5.5-16.3 HG LEU 96 - HB3 HIS 51 far 0 81 0 - 7.1-11.7 HG2 GLN 91 - HB3 HIS 51 far 0 92 0 - 7.4-10.8 HB2 LYS 80 - HB3 HIS 351 far 0 83 0 - 8.9-29.8 Violated in 15 structures by 2.04 A. Peak 2046 from c13no.peaks (1.62, 2.87, 31.29 ppm; 4.87 A): 0 out of 7 assignments used, quality = 0.00: QB ALA 95 - HB3 HIS 351 far 7 97 8 - 4.1-14.0 QB ALA 95 - HB3 HIS 51 far 7 97 8 - 4.7-6.9 QG ARG 48 - HB3 HIS 51 far 0 100 0 - 6.6-11.0 HG2 LYS 80 - HB3 HIS 351 far 0 100 0 - 6.9-29.0 QG ARG 46 - HB3 HIS 51 far 0 71 0 - 7.2-11.6 QG ARG 48 - HB3 HIS 351 far 0 100 0 - 9.6-25.4 Violated in 17 structures by 0.79 A. Peak 2047 from c13no.peaks (2.28, 2.96, 31.29 ppm; 4.35 A): 0 out of 14 assignments used, quality = 0.00: HB2 LEU 89 - HB2 HIS 351 far 0 96 0 - 5.0-26.2 HB2 GLN 64 - HB2 HIS 51 far 0 100 0 - 5.2-10.0 HB2 GLN 64 - HB2 HIS 351 far 0 100 0 - 5.5-22.8 HG2 PRO 58 - HB2 HIS 351 far 0 89 0 - 5.9-16.4 HG3 GLU 85 - HB2 HIS 351 far 0 85 0 - 6.4-28.8 HG2 PRO 97 - HB2 HIS 51 far 0 99 0 - 6.6-14.2 QG GLU 54 - HB2 HIS 351 far 0 93 0 - 7.2-16.1 QG GLU 54 - HB2 HIS 51 far 0 93 0 - 7.3-10.3 HG3 GLU 67 - HB2 HIS 351 far 0 73 0 - 8.1-27.4 HB VAL 119 - HB2 HIS 51 far 0 99 0 - 8.7-15.4 HB VAL 119 - HB2 HIS 351 far 0 99 0 - 9.4-17.5 QG GLU 125 - HB2 HIS 351 far 0 68 0 - 9.9-24.0 HG3 GLU 67 - HB2 HIS 51 far 0 73 0 - 9.9-15.7 HG2 PRO 97 - HB2 HIS 351 far 0 99 0 - 10.0-18.3 Violated in 20 structures by 1.98 A. Peak 2048 from c13no.peaks (2.13, 2.96, 31.29 ppm; 5.50 A increased from 4.56 A): 2 out of 12 assignments used, quality = 0.87: QG GLU 53 + HB2 HIS 51 OK 82 83 100 99 4.6-5.8 2086=83, 2089/4.0=64...(5) HB2 GLU 60 + HB2 HIS 351 OK 27 99 28 99 2.3-16.1 1.8/2049=94, ~2044=78 QB GLN 59 - HB2 HIS 351 poor 17 76 23 - 3.5-17.6 QB GLU 67 - HB2 HIS 351 far 5 97 5 - 5.1-24.0 QB GLU 85 - HB2 HIS 351 far 2 97 3 - 5.6-24.8 QG GLU 53 - HB2 HIS 351 far 0 83 0 - 6.1-16.7 HB3 GLN 64 - HB2 HIS 351 far 0 99 0 - 6.4-23.3 HB2 LEU 68 - HB2 HIS 351 far 0 57 0 - 6.6-26.3 HB3 GLN 64 - HB2 HIS 51 far 0 99 0 - 6.8-11.0 QG GLU 90 - HB2 HIS 351 far 0 99 0 - 7.4-24.1 HB2 GLU 60 - HB2 HIS 51 far 0 99 0 - 7.7-12.6 QB GLU 67 - HB2 HIS 51 far 0 97 0 - 9.5-14.2 Violated in 6 structures by 0.04 A. Peak 2049 from c13no.peaks (2.02, 2.96, 31.29 ppm; 4.80 A): 0 out of 13 assignments used, quality = 0.00: HB3 GLU 60 - HB2 HIS 351 poor 20 81 28 90 1.6-17.4 2044/1.8=83, 794/4.6=19...(4) HB3 PRO 97 - HB2 HIS 51 far 5 98 5 - 4.2-13.0 HG3 GLN 101 - HB2 HIS 51 far 3 65 5 - 4.0-14.0 HB2 GLU 81 - HB2 HIS 351 far 0 96 0 - 6.3-30.0 QB GLU 54 - HB2 HIS 351 far 0 99 0 - 6.6-16.5 HG LEU 93 - HB2 HIS 351 far 0 60 0 - 8.1-22.7 HG LEU 68 - HB2 HIS 51 far 0 93 0 - 8.3-12.5 QB GLU 54 - HB2 HIS 51 far 0 99 0 - 8.5-11.0 QB GLU 99 - HB2 HIS 51 far 0 83 0 - 8.7-16.8 HG LEU 93 - HB2 HIS 51 far 0 60 0 - 8.8-16.4 HG LEU 68 - HB2 HIS 351 far 0 93 0 - 9.1-27.3 HB3 GLU 60 - HB2 HIS 51 far 0 81 0 - 9.1-13.1 HB3 PRO 97 - HB2 HIS 351 far 0 98 0 - 9.4-19.7 Violated in 7 structures by 0.49 A. Peak 2050 from c13no.peaks (1.78, 2.96, 31.29 ppm; 5.04 A): 0 out of 9 assignments used, quality = 0.00: HB3 GLU 53 - HB2 HIS 51 far 9 95 10 - 5.3-8.7 HB2 LEU 62 - HB2 HIS 351 far 9 71 13 - 4.9-19.2 QB LEU 84 - HB2 HIS 351 far 4 78 5 - 4.6-24.3 HB3 GLU 53 - HB2 HIS 351 far 0 95 0 - 6.3-18.6 QB ARG 48 - HB2 HIS 51 far 0 100 0 - 7.7-10.1 HB2 LEU 62 - HB2 HIS 51 far 0 71 0 - 8.7-14.8 QB ARG 48 - HB2 HIS 351 far 0 100 0 - 8.8-25.4 HG3 ARG 123 - HB2 HIS 351 far 0 71 0 - 9.6-19.9 QE MET 83 - HB2 HIS 351 far 0 100 0 - 9.9-28.5 Violated in 16 structures by 1.17 A. Peak 2051 from c13no.peaks (1.61, 2.96, 31.29 ppm; 5.20 A): 0 out of 8 assignments used, quality = 0.00: QB ALA 95 - HB2 HIS 51 far 17 99 18 - 3.9-6.5 QG ARG 66 - HB2 HIS 351 far 9 92 10 - 2.0-21.3 QB ALA 95 - HB2 HIS 351 far 7 99 8 - 3.9-14.3 HG2 LYS 80 - HB2 HIS 351 far 0 90 0 - 6.6-29.8 QG ARG 48 - HB2 HIS 51 far 0 96 0 - 6.9-10.9 HG12 ILE 100 - HB2 HIS 51 far 0 60 0 - 8.4-14.9 QG ARG 66 - HB2 HIS 51 far 0 92 0 - 9.0-14.7 QG ARG 48 - HB2 HIS 351 far 0 96 0 - 9.5-25.4 Violated in 12 structures by 0.27 A. Peak 2052 from c13no.peaks (7.04, 2.87, 31.29 ppm; 4.41 A): 2 out of 6 assignments used, quality = 1.00: HD2 HIS 51 + HB3 HIS 51 OK 100 100 100 100 3.2-4.0 4.0=100 QD PHE 50 + HB3 HIS 51 OK 58 95 70 88 4.0-5.6 142/784=60, 81/2038=53...(4) QE PHE 92 - HB3 HIS 351 far 5 96 5 - 4.0-14.2 QD PHE 50 - HB3 HIS 351 far 2 95 3 - 5.0-18.7 QE PHE 92 - HB3 HIS 51 far 0 96 0 - 7.8-11.6 HD2 HIS 51 - HB3 HIS 351 far 0 100 0 - 9.9-20.0 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 3.5-4.6 4.0=100 H TYR 52 - HB3 HIS 351 far 0 100 0 - 8.0-18.7 Violated in 1 structures by 0.00 A. Peak 2055 from c13no.peaks (7.73, 2.87, 31.29 ppm; 3.96 A): 1 out of 8 assignments used, quality = 0.99: H HIS 51 + HB3 HIS 51 OK 99 99 100 100 2.5-3.8 4.0=95, 2057/1.8=76...(7) H ALA 63 - HB3 HIS 351 far 5 100 5 - 3.4-18.5 H GLU 90 - HB3 HIS 351 far 0 92 0 - 4.9-24.7 H THR 56 - HB3 HIS 351 far 0 90 0 - 5.9-16.7 H ALA 63 - HB3 HIS 51 far 0 100 0 - 8.7-12.7 H HIS 51 - HB3 HIS 351 far 0 99 0 - 8.9-21.8 H ALA 117 - HB3 HIS 351 far 0 63 0 - 9.0-19.5 H THR 56 - HB3 HIS 51 far 0 90 0 - 9.0-11.2 Violated in 0 structures by 0.00 A. Peak 2056 from c13no.peaks (7.04, 2.96, 31.29 ppm; 4.41 A): 2 out of 6 assignments used, quality = 1.00: HD2 HIS 51 + HB2 HIS 51 OK 100 100 100 100 2.9-3.9 4.0=100 QD PHE 50 + HB2 HIS 51 OK 24 95 30 86 3.3-5.8 142/2057=58, 81/2041=41...(4) QE PHE 92 - HB2 HIS 351 far 2 96 3 - 4.9-15.1 QD PHE 50 - HB2 HIS 351 far 2 95 3 - 4.0-18.4 QE PHE 92 - HB2 HIS 51 far 0 96 0 - 7.6-11.4 HD2 HIS 51 - HB2 HIS 351 far 0 100 0 - 9.2-20.4 Violated in 0 structures by 0.00 A. Peak 2057 from c13no.peaks (7.73, 2.96, 31.29 ppm; 3.92 A): 1 out of 7 assignments used, quality = 0.99: H HIS 51 + HB2 HIS 51 OK 99 99 100 99 2.5-3.9 4.0=93, 784/1.8=82...(6) H ALA 63 - HB2 HIS 351 far 5 100 5 - 3.1-19.3 H THR 56 - HB2 HIS 351 far 0 90 0 - 4.8-15.8 H GLU 90 - HB2 HIS 351 far 0 92 0 - 4.9-25.1 H HIS 51 - HB2 HIS 351 far 0 99 0 - 7.8-21.6 H ALA 63 - HB2 HIS 51 far 0 100 0 - 8.4-12.7 H THR 56 - HB2 HIS 51 far 0 90 0 - 8.9-11.2 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 3.2-4.4 4.0=100 H TYR 52 - HB2 HIS 351 far 0 99 0 - 7.5-19.2 Violated in 3 structures by 0.01 A. Peak 2059 from c13no.peaks (1.61, 2.78, 39.76 ppm; 4.35 A): 1 out of 7 assignments used, quality = 1.00: QB ALA 95 + QB TYR 52 OK 100 100 100 100 1.5-3.3 1713=100, 246/2.1=84...(10) QB ALA 95 - QB TYR 352 far 17 100 18 - 4.6-7.7 QG ARG 66 - QB TYR 352 far 0 76 0 - 6.2-14.8 QG ARG 66 - QB TYR 52 far 0 76 0 - 7.8-10.9 QG ARG 48 - QB TYR 352 far 0 100 0 - 8.9-18.2 QG ARG 48 - QB TYR 52 far 0 100 0 - 9.0-10.7 HG2 LYS 80 - QB TYR 352 far 0 99 0 - 9.9-23.1 Violated in 0 structures by 0.00 A. Peak 2060 from c13no.peaks (-0.07, 2.78, 39.76 ppm; 4.63 A): 1 out of 2 assignments used, quality = 0.95: QD2 LEU 96 + QB TYR 52 OK 95 100 95 100 2.3-5.0 1749=100, 252/2.1=91...(15) QD2 LEU 96 - QB TYR 352 far 7 100 8 - 4.0-7.3 Violated in 1 structures by 0.02 A. Peak 2061 from c13no.peaks (3.81, 2.78, 39.76 ppm; 5.43 A increased from 4.82 A): 3 out of 22 assignments used, quality = 1.00: HD2 PRO 97 + QB TYR 52 OK 99 99 100 100 3.7-5.4 3426/2.1=89, ~241=84...(13) HD3 PRO 58 + QB TYR 352 OK 34 100 45 75 1.6-11.5 2161/2.2=36, 843/847=31...(9) HD3 PRO 58 + QB TYR 52 OK 32 100 35 90 4.8-8.3 2161/2.1=54, 2160/3.9=45...(6) HA GLU 54 - QB TYR 52 poor 19 85 23 - 5.4-6.5 HA3 GLY 94 - QB TYR 52 far 4 73 5 - 5.1-8.0 HD2 PRO 97 - QB TYR 352 far 2 99 3 - 5.9-11.3 HA GLU 54 - QB TYR 352 far 2 85 3 - 5.9-11.1 HA GLU 113 - QB TYR 352 far 0 93 0 - 6.7-14.2 HA GLU 113 - QB TYR 52 far 0 93 0 - 7.1-12.5 HD3 PRO 112 - QB TYR 352 far 0 99 0 - 7.3-16.5 HD3 PRO 98 - QB TYR 52 far 0 76 0 - 7.4-9.4 HD3 PRO 98 - QB TYR 352 far 0 76 0 - 7.9-15.8 HD3 PRO 112 - QB TYR 52 far 0 99 0 - 8.2-13.5 HA ARG 48 - QB TYR 52 far 0 78 0 - 8.6-9.9 HA ARG 66 - QB TYR 352 far 0 96 0 - 8.9-18.8 HA ARG 48 - QB TYR 352 far 0 78 0 - 9.0-17.5 HA3 GLY 94 - QB TYR 352 far 0 73 0 - 9.0-14.3 QA GLY 128 - QB TYR 352 far 0 68 0 - 9.2-23.9 HA GLU 81 - QB TYR 352 far 0 81 0 - 9.4-21.6 HD2 PRO 126 - QB TYR 352 far 0 97 0 - 9.6-20.8 QA GLY 128 - QB TYR 52 far 0 68 0 - 9.7-21.3 HA ARG 66 - QB TYR 52 far 0 96 0 - 9.9-12.9 Violated in 0 structures by 0.00 A. Peak 2062 from c13no.peaks (1.54, 4.10, 59.08 ppm; 3.45 A): 2 out of 17 assignments used, quality = 0.70: QB ALA 63 + HA GLN 64 OK 59 62 100 95 3.5-3.9 1697/3.0=59, 4.9=36...(10) QB ALA 117 + HA GLU 114 OK 28 59 100 48 2.2-3.6 1296/577=42, 155=10 QB ALA 63 - HA TYR 352 far 7 95 8 - 1.6-12.9 QB ALA 117 - HA GLN 364 far 6 61 10 - 3.0-18.2 QB ALA 63 - HA GLU 414 far 5 60 8 - 2.8-16.9 QB ALA 63 - HA GLN 364 far 0 62 0 - 4.7-13.6 HB3 LEU 68 - HA GLN 64 far 0 50 0 - 5.4-7.8 QB ALA 63 - HA GLU 114 far 0 60 0 - 6.3-14.7 QB ALA 63 - HA TYR 52 far 0 95 0 - 6.4-9.0 HB2 LEU 96 - HA GLU 414 far 0 65 0 - 6.8-23.4 HB2 LEU 96 - HA TYR 52 far 0 99 0 - 6.9-9.6 QB ALA 117 - HA TYR 352 far 0 93 0 - 7.9-14.5 QG ARG 108 - HA GLU 114 far 0 65 0 - 8.5-10.8 HG3 ARG 70 - HA GLN 64 far 0 67 0 - 9.5-10.8 QB ALA 117 - HA TYR 52 far 0 93 0 - 9.6-14.3 HG3 ARG 70 - HA GLN 364 far 0 67 0 - 9.7-25.8 QB ALA 117 - HA GLN 64 far 0 61 0 - 10.0-16.3 Violated in 0 structures by 0.00 A. Peak 2063 from c13no.peaks (6.83, 2.78, 39.76 ppm; 3.81 A): 1 out of 2 assignments used, quality = 0.98: QD TYR 52 + QB TYR 52 OK 98 98 100 100 2.1-2.3 2.1=100 QD TYR 52 - QB TYR 352 far 12 98 13 - 2.4-7.3 Violated in 0 structures by 0.00 A. Peak 2064 from c13no.peaks (6.55, 2.78, 39.76 ppm; 4.65 A): 1 out of 2 assignments used, quality = 1.00: QE TYR 52 + QB TYR 52 OK 100 100 100 100 3.9-4.0 3.9=100 QE TYR 52 - QB TYR 352 poor 14 100 38 38 3.3-7.5 8329/1749=24...(4) Violated in 0 structures by 0.00 A. Peak 2065 from c13no.peaks (7.30, 2.78, 39.76 ppm; 5.09 A): 1 out of 2 assignments used, quality = 0.97: QE PHE 50 + QB TYR 52 OK 97 97 100 100 1.7-5.2 60/2.1=99, 2071/2.5=88...(8) QE PHE 50 - QB TYR 352 far 5 97 5 - 4.5-9.6 Violated in 1 structures by 0.01 A. Peak 2066 from c13no.peaks (8.30, 2.78, 39.76 ppm; 3.88 A): 1 out of 2 assignments used, quality = 1.00: H TYR 52 + QB TYR 52 OK 100 100 100 100 2.1-2.5 3.2=100 H TYR 52 - QB TYR 352 far 2 100 3 - 3.9-12.0 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 3.2-4.0 4.0=100 H GLU 54 - QB TYR 52 poor 15 93 23 73 4.0-6.4 ~2184=39, 61/2.1=35...(5) H GLU 53 - QB TYR 352 far 2 100 3 - 4.6-10.2 H GLU 54 - QB TYR 352 far 2 93 3 - 4.6-11.7 Violated in 0 structures by 0.00 A. Peak 2068 from c13no.peaks (6.55, 4.10, 59.08 ppm; 5.36 A increased from 4.76 A): 1 out of 6 assignments used, quality = 1.00: QE TYR 52 + HA TYR 52 OK 100 100 100 100 4.1-5.3 2.2/41=93, 5.7=85...(8) QE TYR 52 - HA TYR 352 far 5 100 5 - 2.7-10.6 QE TYR 52 - HA GLU 414 far 0 67 0 - 6.4-15.8 QE TYR 52 - HA GLN 364 far 0 69 0 - 7.6-16.5 QE TYR 52 - HA GLU 114 far 0 67 0 - 9.4-12.8 QE TYR 52 - HA GLN 64 far 0 69 0 - 9.9-13.8 Violated in 3 structures by 0.02 A. Peak 2069 from c13no.peaks (6.83, 4.10, 59.08 ppm; 3.83 A): 1 out of 5 assignments used, quality = 0.92: QD TYR 52 + HA TYR 52 OK 92 92 100 100 1.7-3.4 3.7=100 QD TYR 52 - HA TYR 352 far 5 92 5 - 2.8-9.7 QD TYR 52 - HA GLN 364 far 0 59 0 - 7.6-15.5 QD TYR 52 - HA GLN 64 far 0 59 0 - 7.9-12.3 QD TYR 52 - HA GLU 414 far 0 58 0 - 8.6-16.3 Violated in 0 structures by 0.00 A. Peak 2070 from c13no.peaks (7.03, 4.10, 59.08 ppm; 4.65 A): 2 out of 15 assignments used, quality = 0.99: HD2 HIS 51 + HA TYR 52 OK 94 100 100 94 3.2-4.5 69=63, 2089/2084=57...(4) QD PHE 50 + HA TYR 52 OK 79 97 83 99 4.0-5.3 2.2/2071=85, 278/8166=71...(5) QE PHE 92 - HA TYR 52 far 16 93 18 - 3.1-8.9 QD PHE 50 - HA GLN 64 far 11 64 18 - 4.3-6.3 QE PHE 92 - HA TYR 352 far 5 93 5 - 3.6-10.0 QD PHE 50 - HA TYR 352 far 0 97 0 - 5.6-14.5 HD2 HIS 51 - HA GLN 364 far 0 70 0 - 5.7-22.4 HD2 HIS 51 - HA TYR 352 far 0 100 0 - 5.8-15.7 QD PHE 50 - HA GLN 364 far 0 64 0 - 6.0-16.4 QE PHE 92 - HA GLU 114 far 0 59 0 - 6.2-8.0 HD2 HIS 51 - HA GLN 64 far 0 70 0 - 6.3-14.0 QE PHE 92 - HA GLN 364 far 0 61 0 - 6.6-14.1 QD PHE 50 - HA GLU 414 far 0 63 0 - 8.3-18.4 QE PHE 92 - HA GLU 414 far 0 59 0 - 8.5-15.2 QE PHE 92 - HA GLN 64 far 0 61 0 - 9.0-11.3 Violated in 0 structures by 0.00 A. Peak 2071 from c13no.peaks (7.30, 4.10, 59.08 ppm; 4.11 A): 1 out of 5 assignments used, quality = 0.99: QE PHE 50 + HA TYR 52 OK 99 100 100 99 2.2-4.1 262/2.5=67, 60/41=61...(8) QE PHE 50 - HA GLN 64 far 12 69 18 - 3.8-6.9 QE PHE 50 - HA TYR 352 far 2 100 3 - 3.4-12.5 QE PHE 50 - HA GLN 364 far 2 69 3 - 4.7-15.8 QE PHE 50 - HA GLU 414 far 0 67 0 - 7.3-16.3 Violated in 1 structures by 0.00 A. Peak 2072 from c13no.peaks (8.30, 4.10, 59.08 ppm; 3.88 A): 1 out of 5 assignments used, quality = 1.00: H TYR 52 + HA TYR 52 OK 100 100 100 100 2.8-2.9 3.0=100 H TYR 52 - HA TYR 352 far 0 100 0 - 5.6-13.7 H TYR 52 - HA GLN 364 far 0 69 0 - 7.1-20.2 H GLN 71 - HA GLN 64 far 0 68 0 - 8.7-10.0 H TYR 52 - HA GLN 64 far 0 69 0 - 9.0-13.3 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 7 assignments used, quality = 0.98: H GLU 53 + HA TYR 52 OK 98 100 100 98 2.1-2.3 799=94, 2093/2084=32...(5) H GLU 54 - HA TYR 352 far 2 93 3 - 2.9-13.4 H GLU 53 - HA TYR 352 far 0 100 0 - 4.2-12.6 H GLU 54 - HA GLN 364 far 0 61 0 - 4.4-21.6 H GLU 54 - HA TYR 52 far 0 93 0 - 4.6-6.3 H GLU 53 - HA GLN 364 far 0 70 0 - 6.0-19.6 H GLU 53 - HA GLN 64 far 0 70 0 - 8.1-12.8 Violated in 0 structures by 0.00 A. Peak 2075 from c13no.peaks (1.26, 4.23, 55.13 ppm; 4.14 A): 2 out of 10 assignments used, quality = 0.97: QB ALA 116 + HA ALA 117 OK 95 96 100 100 3.7-3.9 1624=98, 1294/3.0=79...(10) QG2 THR 56 + HA GLU 53 OK 37 65 68 84 3.6-6.0 ~2101=30, ~2120=28...(10) QG2 THR 56 - HA GLU 353 far 3 65 5 - 4.1-10.6 QG2 THR 56 - HA ALA 417 far 2 62 3 - 4.7-16.0 QB ALA 116 - HA GLU 353 far 0 98 0 - 4.9-12.1 HG3 GLN 91 - HA GLU 353 far 0 76 0 - 5.2-21.2 QG2 THR 56 - HA ALA 117 far 0 62 0 - 5.5-12.3 QB ALA 116 - HA GLU 53 far 0 98 0 - 7.4-12.0 HG3 GLN 91 - HA ALA 417 far 0 72 0 - 8.1-20.9 QB ALA 116 - HA ALA 417 far 0 96 0 - 9.3-12.9 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 13 assignments used, quality = 1.00: HB3 GLU 53 + QG GLU 53 OK 100 100 100 100 2.1-2.5 2.5=100 HG2 ARG 123 - QG GLU 353 far 2 63 3 - 2.0-17.7 HB3 GLU 53 - QG GLU 353 far 0 100 0 - 5.0-13.5 HB3 ARG 124 - QG GLU 353 far 0 100 0 - 6.0-23.4 HG LEU 84 - QG GLU 353 far 0 71 0 - 7.0-25.8 HB ILE 100 - QG GLU 53 far 0 81 0 - 7.2-11.6 QB ARG 48 - QG GLU 353 far 0 97 0 - 7.7-20.4 HG2 ARG 123 - QG GLU 53 far 0 63 0 - 8.8-14.6 HG LEU 87 - QG GLU 353 far 0 92 0 - 8.9-24.7 HB ILE 100 - QG GLU 353 far 0 81 0 - 9.0-16.6 QE MET 83 - QG GLU 353 far 0 83 0 - 9.3-24.9 HG3 PRO 112 - QG GLU 53 far 0 63 0 - 9.3-17.9 HG3 PRO 112 - QG GLU 353 far 0 63 0 - 9.4-17.9 Violated in 0 structures by 0.00 A. Peak 2077 from c13no.peaks (1.44, 2.15, 36.37 ppm; 3.62 A): 1 out of 3 assignments used, quality = 0.60: QB ALA 55 + QG GLU 53 OK 60 99 60 100 2.6-4.2 1710=98, 1709/2.5=54...(10) QB ALA 55 - QG GLU 353 far 2 99 3 - 4.1-12.5 QB ALA 102 - QG GLU 53 far 0 99 0 - 9.9-15.2 Violated in 19 structures by 0.34 A. Peak 2078 from c13no.peaks (1.29, 2.15, 36.37 ppm; 3.94 A): 1 out of 6 assignments used, quality = 0.95: QG2 THR 56 + QG GLU 53 OK 95 99 98 99 1.8-3.6 1766=55, 2081/2.5=54...(17) HG3 GLN 91 - QG GLU 353 far 2 96 3 - 3.5-18.8 QG2 THR 56 - QG GLU 353 far 0 99 0 - 4.9-10.4 HB3 LEU 62 - QG GLU 353 far 0 76 0 - 5.9-16.5 HB3 LEU 62 - QG GLU 53 far 0 76 0 - 7.3-13.8 HG3 GLN 91 - QG GLU 53 far 0 96 0 - 8.7-12.8 Violated in 0 structures by 0.00 A. Peak 2079 from c13no.peaks (0.92, 2.15, 36.37 ppm; 5.02 A): 0 out of 6 assignments used, quality = 0.00: QG1 VAL 88 - QG GLU 353 far 2 97 3 - 4.2-15.3 QG2 ILE 100 - QG GLU 353 far 0 87 0 - 6.0-13.3 HB3 LEU 96 - QG GLU 53 far 0 100 0 - 7.2-11.8 QG2 ILE 100 - QG GLU 53 far 0 87 0 - 7.4-9.7 QG1 VAL 88 - QG GLU 53 far 0 97 0 - 7.6-12.7 HB3 LEU 96 - QG GLU 353 far 0 100 0 - 8.6-14.2 Violated in 19 structures by 1.50 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 2.1-2.5 2.5=100 HB2 GLU 60 - HB3 GLU 53 far 6 57 10 - 1.9-10.1 HB3 GLN 64 - HB3 GLU 353 far 2 92 3 - 3.4-20.8 HG3 MET 83 - HG2 ARG 78 far 0 76 0 - 4.8-6.5 QG GLU 53 - HB3 GLU 353 far 0 100 0 - 5.0-13.5 HB2 GLU 60 - HB3 GLU 353 far 0 57 0 - 5.2-13.6 HB2 LEU 68 - HB3 GLU 353 far 0 99 0 - 7.8-26.5 HB3 GLN 64 - HB3 GLU 53 far 0 92 0 - 8.0-13.6 Violated in 0 structures by 0.00 A. Peak 2081 from c13no.peaks (1.30, 1.79, 30.22 ppm; 4.42 A increased from 4.16 A): 1 out of 6 assignments used, quality = 0.86: QG2 THR 56 + HB3 GLU 53 OK 86 93 93 99 1.8-5.9 2078/2.5=77, 2.1/2101=55...(10) QG2 THR 56 - HB3 GLU 353 far 0 93 0 - 5.3-10.9 HG3 GLN 91 - HB3 GLU 353 far 0 87 0 - 6.4-21.9 HB3 LEU 62 - HB3 GLU 353 far 0 89 0 - 6.5-18.6 HB3 LEU 62 - HB3 GLU 53 far 0 89 0 - 9.2-17.0 Violated in 4 structures by 0.15 A. Peak 2082 from c13no.peaks (1.30, 1.97, 30.22 ppm; 5.01 A increased from 4.22 A): 2 out of 8 assignments used, quality = 0.89: QG2 THR 56 + HB2 GLU 53 OK 84 93 90 100 1.8-5.8 2081/1.8=92, 2078/2.5=89...(11) ?HB3 LEU 73 + QB ARG 70 OK 31 71 98 45 4.2-5.3 998/995=21, 1905/2.5=15...(4) QG2 THR 56 - HB2 GLU 353 far 2 93 3 - 5.5-11.3 HG3 GLN 91 - HB2 GLU 353 far 0 87 0 - 6.2-21.6 QG2 THR 56 - QB ARG 370 far 0 77 0 - 7.9-20.1 HG3 GLN 91 - QB ARG 370 far 0 70 0 - 7.9-22.0 HB3 LEU 62 - HB2 GLU 353 far 0 89 0 - 8.1-20.2 HG3 GLN 91 - QB ARG 70 far 0 70 0 - 9.9-12.8 Violated in 0 structures by 0.00 A. Peak 2083 from c13no.peaks (1.54, 1.97, 30.22 ppm; 3.43 A): 1 out of 12 assignments used, quality = 0.72: HG3 ARG 70 + QB ARG 70 OK 72 72 100 100 2.1-2.5 2.5=100 QB ALA 63 - HB2 GLU 353 far 10 100 10 - 3.1-16.3 QB ALA 63 - HB2 GLU 53 far 0 100 0 - 7.2-12.9 QB ALA 63 - QB ARG 70 far 0 86 0 - 7.6-9.6 HB3 ARG 78 - QB ARG 70 far 0 72 0 - 7.8-9.9 HB2 LEU 96 - HB2 GLU 53 far 0 100 0 - 7.9-13.7 QB ALA 117 - QB ARG 370 far 0 60 0 - 8.2-21.0 QB ALA 117 - HB2 GLU 353 far 0 76 0 - 8.7-16.3 HG3 ARG 70 - HB2 GLU 353 far 0 89 0 - 9.1-31.8 HB2 LEU 96 - HB2 GLU 353 far 0 100 0 - 9.1-17.1 QB ALA 63 - QB ARG 370 far 0 86 0 - 9.4-17.2 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 9 assignments used, quality = 0.97: HA TYR 52 + QG GLU 53 OK 97 100 100 97 3.2-3.6 2073/2093=71, 4.7/96=52...(7) HA ALA 63 - QG GLU 353 far 10 100 10 - 3.4-17.8 HA GLN 64 - QG GLU 353 far 6 83 8 - 3.2-19.4 HA TYR 52 - QG GLU 353 far 2 100 3 - 4.2-13.0 HD2 PRO 58 - QG GLU 53 far 0 98 0 - 5.9-9.4 HD2 PRO 58 - QG GLU 353 far 0 98 0 - 5.9-14.2 HA GLN 64 - QG GLU 53 far 0 83 0 - 6.3-11.5 HA ALA 63 - QG GLU 53 far 0 100 0 - 7.0-13.4 HA GLU 85 - QG GLU 353 far 0 65 0 - 7.7-22.1 Violated in 0 structures by 0.00 A. Peak 2085 from c13no.peaks (3.83, 2.15, 36.37 ppm; 5.50 A increased from 5.18 A): 2 out of 16 assignments used, quality = 0.96: HA GLU 54 + QG GLU 53 OK 95 100 95 100 4.6-6.1 4.5/1710=78...(13) HD2 PRO 97 + QG GLU 53 OK 21 99 25 83 4.6-9.4 40/2088=63, 3423/2087=43...(5) HD3 PRO 98 - QG GLU 53 poor 20 98 20 - 5.0-13.4 HD3 PRO 58 - QG GLU 353 far 14 97 15 - 4.4-13.1 HA GLU 54 - QG GLU 353 far 5 100 5 - 3.6-14.8 HD2 PRO 126 - QG GLU 353 far 2 100 3 - 4.9-25.5 HD3 PRO 58 - QG GLU 53 far 0 97 0 - 6.2-9.9 HA GLU 81 - QG GLU 353 far 0 99 0 - 6.2-24.1 HA ARG 66 - QG GLU 353 far 0 68 0 - 6.3-22.3 QA GLY 128 - QG GLU 353 far 0 96 0 - 6.5-27.6 HA ARG 48 - QG GLU 353 far 0 99 0 - 6.6-21.1 QA GLY 128 - QG GLU 53 far 0 96 0 - 7.5-23.8 HA GLU 113 - QG GLU 53 far 0 63 0 - 8.1-17.3 HD2 PRO 97 - QG GLU 353 far 0 99 0 - 8.2-14.0 HD3 PRO 112 - QG GLU 353 far 0 83 0 - 9.1-19.0 HD3 PRO 98 - QG GLU 353 far 0 98 0 - 9.4-17.3 Violated in 10 structures by 0.07 A. Peak 2086 from c13no.peaks (2.96, 2.15, 36.37 ppm; 5.50 A increased from 5.03 A): 1 out of 3 assignments used, quality = 0.99: HB2 HIS 51 + QG GLU 53 OK 99 100 100 99 4.6-5.8 4.0/2089=78, 1.8/2043=69...(5) HB2 HIS 51 - QG GLU 353 far 0 100 0 - 6.1-16.7 HE3 LYS 80 - QG GLU 353 far 0 65 0 - 6.3-29.4 Violated in 12 structures by 0.08 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 = 0.87: QE TYR 52 + QG GLU 53 OK 87 99 88 100 5.0-6.3 2.2/2088=89, 236/2078=77...(8) QE TYR 52 - QG GLU 353 far 5 99 5 - 3.3-11.6 Violated in 11 structures by 0.14 A. Peak 2088 from c13no.peaks (6.82, 2.15, 36.37 ppm; 4.86 A increased from 4.58 A): 1 out of 2 assignments used, quality = 0.96: QD TYR 52 + QG GLU 53 OK 96 99 98 100 3.8-4.8 150/2093=69, 3.7/2084=67...(9) QD TYR 52 - QG GLU 353 far 2 99 3 - 4.9-10.6 Violated in 0 structures by 0.00 A. Peak 2089 from c13no.peaks (7.04, 2.15, 36.37 ppm; 4.21 A): 1 out of 6 assignments used, quality = 0.90: HD2 HIS 51 + QG GLU 53 OK 90 100 98 92 2.5-4.5 67/96=52, 4.2/258=45...(6) QD PHE 50 - QG GLU 353 far 5 93 5 - 3.1-14.8 QD PHE 50 - QG GLU 53 far 2 93 3 - 4.5-6.9 QE PHE 92 - QG GLU 53 far 0 97 0 - 6.0-10.7 QE PHE 92 - QG GLU 353 far 0 97 0 - 6.6-10.8 HD2 HIS 51 - QG GLU 353 far 0 100 0 - 7.0-14.6 Violated in 1 structures by 0.09 A. Peak 2090 from c13no.peaks (7.27, 2.15, 36.37 ppm; 5.50 A increased from 5.27 A): 1 out of 4 assignments used, quality = 0.59: QE PHE 50 + QG GLU 53 OK 59 76 93 84 3.5-6.0 797/2093=52...(5) QE PHE 50 - QG GLU 353 far 6 76 8 - 2.4-13.3 QD PHE 47 - QG GLU 353 far 2 73 3 - 4.2-20.0 QD PHE 47 - QG GLU 53 far 0 73 0 - 9.5-12.9 Violated in 9 structures by 0.12 A. Peak 2091 from c13no.peaks (7.73, 2.15, 36.37 ppm; 4.64 A increased from 4.12 A): 2 out of 7 assignments used, quality = 0.95: H THR 56 + QG GLU 53 OK 92 95 98 100 2.9-4.8 814=91, 3.6/1710=74...(10) H HIS 51 + QG GLU 53 OK 35 100 40 87 3.8-6.2 2057/2086=43...(5) H ALA 63 - QG GLU 353 far 12 100 13 - 4.0-15.9 H HIS 51 - QG GLU 353 far 2 100 3 - 4.1-16.9 H ALA 63 - QG GLU 53 far 2 100 3 - 4.6-11.4 H THR 56 - QG GLU 353 far 0 95 0 - 5.8-14.4 H GLU 90 - QG GLU 353 far 0 87 0 - 8.4-20.6 Violated in 0 structures by 0.00 A. Peak 2092 from c13no.peaks (8.15, 2.15, 36.37 ppm; 4.88 A): 1 out of 5 assignments used, quality = 1.00: HE1 HIS 51 + QG GLU 53 OK 100 100 100 100 1.9-4.7 258=90, 259/2.5=79...(8) H GLN 64 - QG GLU 353 far 7 68 10 - 2.1-17.1 H GLN 64 - QG GLU 53 far 5 68 8 - 4.6-10.4 HE1 HIS 51 - QG GLU 353 far 0 100 0 - 6.3-16.2 H LEU 93 - QG GLU 353 far 0 81 0 - 8.0-16.3 Violated in 0 structures by 0.00 A. Peak 2093 from c13no.peaks (8.45, 2.15, 36.37 ppm; 3.42 A): 1 out of 4 assignments used, quality = 0.98: H GLU 53 + QG GLU 53 OK 98 100 100 98 1.6-2.9 801=62, 3.0/96=57...(11) H GLU 54 - QG GLU 53 far 5 97 5 - 3.6-4.6 H GLU 54 - QG GLU 353 far 2 97 3 - 2.0-12.7 H GLU 53 - QG GLU 353 far 0 100 0 - 5.3-12.8 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 7 assignments used, quality = 0.83: H THR 56 + HB3 GLU 53 OK 83 85 98 100 2.3-5.3 816=85, 2096/1.8=73...(7) H ALA 63 - HB3 GLU 353 far 7 99 8 - 3.6-17.7 H HIS 51 - HB3 GLU 353 far 2 97 3 - 3.6-17.9 H THR 56 - HB3 GLU 353 far 2 85 3 - 4.9-15.3 H ALA 63 - HB3 GLU 53 far 0 99 0 - 6.6-14.6 H HIS 51 - HB3 GLU 53 far 0 97 0 - 6.8-9.1 H ALA 117 - HB3 GLU 353 far 0 71 0 - 9.4-17.1 Violated in 1 structures by 0.05 A. Peak 2095 from c13no.peaks (8.46, 1.79, 30.22 ppm; 3.61 A): 2 out of 4 assignments used, quality = 0.99: H GLU 53 + HB3 GLU 53 OK 98 99 100 99 2.2-3.5 3.8=88, 2093/2.5=65...(7) H GLU 54 + HB3 GLU 53 OK 68 89 85 90 2.2-4.4 718/3.0=52, 4.7=47...(7) H GLU 54 - HB3 GLU 353 far 2 89 3 - 3.2-13.1 H GLU 53 - HB3 GLU 353 far 0 99 0 - 4.6-14.1 Violated in 0 structures by 0.00 A. Peak 2096 from c13no.peaks (7.72, 1.97, 30.22 ppm; 4.82 A): 1 out of 9 assignments used, quality = 0.99: H THR 56 + HB2 GLU 53 OK 99 99 100 100 2.1-5.0 816/1.8=79, 814/2.5=73...(8) H HIS 51 - HB2 GLU 353 far 5 100 5 - 2.8-18.7 H ALA 63 - HB2 GLU 353 far 2 100 3 - 5.2-19.1 H THR 56 - HB2 GLU 353 far 0 99 0 - 6.1-15.3 H HIS 51 - HB2 GLU 53 far 0 100 0 - 6.3-9.2 H ALA 63 - HB2 GLU 53 far 0 100 0 - 7.8-14.6 H THR 56 - QB ARG 370 far 0 85 0 - 9.5-25.3 H ALA 63 - QB ARG 70 far 0 86 0 - 9.9-12.0 H GLU 90 - QB ARG 370 far 0 58 0 - 10.0-23.1 Violated in 1 structures by 0.01 A. Peak 2097 from c13no.peaks (8.46, 1.97, 30.22 ppm; 3.74 A increased from 3.52 A): 2 out of 7 assignments used, quality = 1.00: H GLU 53 + HB2 GLU 53 OK 99 99 100 100 3.0-4.0 3.8=99, 2093/2.5=69...(5) H GLU 54 + HB2 GLU 53 OK 78 89 98 90 1.8-3.9 718/3.0=55, 4.7=52...(6) H GLU 53 - HB2 GLU 353 far 2 99 3 - 4.2-14.5 H GLU 54 - HB2 GLU 353 far 0 89 0 - 4.4-13.7 H ARG 44 - QB ARG 70 far 0 46 0 - 8.4-9.7 H ARG 44 - QB ARG 370 far 0 46 0 - 8.7-27.7 H GLU 54 - QB ARG 370 far 0 72 0 - 10.0-27.8 Violated in 0 structures by 0.00 A. Peak 2098 from c13no.peaks (8.33, 1.97, 30.22 ppm; 3.79 A): 2 out of 2 assignments used, quality = 0.87: H ARG 74 + QB ARG 70 OK 73 74 100 99 3.2-4.1 997/2.5=61, 995=60...(11) H GLN 71 + QB ARG 70 OK 52 53 100 97 2.3-3.2 4.0=84, 222/3.2=41...(8) Violated in 0 structures by 0.00 A. Peak 2100 from c13no.peaks (8.46, 4.23, 55.13 ppm; 3.39 A): 2 out of 7 assignments used, quality = 1.00: H GLU 53 + HA GLU 53 OK 99 99 100 100 2.5-2.9 3.0=100 H GLU 54 + HA GLU 53 OK 86 89 100 96 2.1-2.5 718=87, 4.5/96=34...(7) H GLU 53 - HA GLU 353 far 2 99 3 - 2.4-13.0 H GLU 54 - HA GLU 353 far 0 89 0 - 4.4-13.5 H GLU 54 - HA ALA 417 far 0 85 0 - 5.1-16.4 H GLU 53 - HA ALA 417 far 0 97 0 - 8.2-14.9 H GLU 53 - HA ALA 117 far 0 97 0 - 9.2-16.3 Violated in 0 structures by 0.00 A. Peak 2101 from c13no.peaks (1.80, 4.29, 69.72 ppm; 5.15 A increased from 4.58 A): 1 out of 9 assignments used, quality = 0.92: HB3 GLU 53 + HB THR 56 OK 92 97 95 100 2.6-5.8 2081/2.1=87, ~2078=65...(13) HG2 ARG 123 - HB THR 356 poor 17 83 20 - 3.4-22.5 HB3 GLU 53 - HB THR 356 far 2 97 3 - 5.3-13.2 HB ILE 100 - HB THR 356 far 0 95 0 - 7.3-18.6 HB ILE 100 - HB THR 56 far 0 95 0 - 8.1-14.9 HB3 ARG 124 - HB THR 356 far 0 100 0 - 8.1-26.7 HG2 ARG 123 - HB THR 56 far 0 83 0 - 8.8-15.9 QB ARG 48 - HB THR 356 far 0 85 0 - 9.1-20.0 HG LEU 84 - HB THR 356 far 0 89 0 - 9.5-26.5 Violated in 2 structures by 0.10 A. Peak 2102 from c13no.peaks (2.00, 4.29, 69.72 ppm; 4.06 A): 2 out of 12 assignments used, quality = 0.75: HB3 GLU 60 + HB THR 56 OK 69 98 70 100 2.0-6.3 2233/2.1=74, 3.0/2104=57...(17) HB2 GLU 53 + HB THR 56 OK 21 78 28 98 2.7-7.1 1.8/2101=48, ~2081=44...(13) QB ARG 123 - HB THR 356 far 10 78 13 - 3.7-20.7 QB GLU 54 - HB THR 356 far 2 78 3 - 4.5-13.7 QB GLU 54 - HB THR 56 far 0 78 0 - 6.6-7.8 HB3 GLU 60 - HB THR 356 far 0 98 0 - 6.6-14.6 HB2 GLU 53 - HB THR 356 far 0 78 0 - 6.7-13.5 QG PRO 75 - HB THR 356 far 0 98 0 - 7.6-26.4 QB ARG 70 - HB THR 356 far 0 89 0 - 8.3-25.3 QB ARG 123 - HB THR 56 far 0 78 0 - 8.9-13.4 HB2 ARG 103 - HB THR 356 far 0 100 0 - 9.0-24.7 HB2 GLU 81 - HB THR 356 far 0 87 0 - 9.7-25.3 Violated in 8 structures by 0.12 A. Peak 2103 from c13no.peaks (2.15, 4.29, 69.72 ppm; 4.51 A increased from 4.01 A): 2 out of 9 assignments used, quality = 0.97: QG GLU 53 + HB THR 56 OK 90 100 90 100 2.2-6.4 2078/2.1=85, 2.5/2101=57...(14) HB2 GLU 60 + HB THR 56 OK 72 78 93 100 2.8-5.5 3.0/2104=69, 2236/2.1=68...(16) HB3 GLN 64 - HB THR 356 far 5 99 5 - 2.0-20.9 QB GLU 67 - HB THR 356 far 3 68 5 - 3.1-20.6 QG GLU 53 - HB THR 356 far 0 100 0 - 6.3-12.4 HB2 GLU 60 - HB THR 356 far 0 78 0 - 7.5-15.1 HB3 GLN 64 - HB THR 56 far 0 99 0 - 7.8-10.3 HB2 LEU 68 - HB THR 356 far 0 92 0 - 8.0-25.4 HB2 LEU 118 - HB THR 356 far 0 65 0 - 8.7-24.6 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 4 assignments used, quality = 0.25: HG2 GLU 60 + HB THR 56 OK 25 100 25 100 3.8-6.0 2231/2.1=79, ~1765=57...(15) HG2 GLU 60 - HB THR 356 far 2 100 3 - 4.7-16.2 HB2 PRO 58 - HB THR 356 far 0 92 0 - 5.5-18.1 HB2 PRO 58 - HB THR 56 far 0 92 0 - 7.5-10.1 Violated in 20 structures by 1.14 A. Peak 2105 from c13no.peaks (2.37, 4.29, 69.72 ppm; 4.62 A increased from 4.34 A): 1 out of 8 assignments used, quality = 0.95: HG3 GLU 60 + HB THR 56 OK 95 95 100 100 2.7-4.5 1765/2.1=88, ~2231=64...(14) HG2 GLU 67 - HB THR 356 far 2 99 3 - 4.1-23.4 HB2 PRO 58 - HB THR 356 far 0 68 0 - 5.5-18.1 QG GLU 99 - HB THR 356 far 0 60 0 - 6.1-20.8 HG3 GLU 60 - HB THR 356 far 0 95 0 - 6.2-16.5 HB2 PRO 58 - HB THR 56 far 0 68 0 - 7.5-10.1 HG2 GLN 101 - HB THR 56 far 0 99 0 - 9.2-17.2 QG GLU 99 - HB THR 56 far 0 60 0 - 9.4-15.3 Violated in 2 structures by 0.02 A. Peak 2106 from c13no.peaks (1.44, 4.25, 63.14 ppm; 4.28 A): 1 out of 2 assignments used, quality = 1.00: QB ALA 55 + HA THR 56 OK 100 100 100 100 3.5-4.1 1707/3.0=76, 4.9=67...(9) QB ALA 55 - HA THR 356 far 0 100 0 - 5.8-12.5 Violated in 0 structures by 0.00 A. Peak 2107 from c13no.peaks (2.15, 4.25, 63.14 ppm; 5.50 A increased from 4.55 A): 2 out of 8 assignments used, quality = 0.93: HB2 GLU 60 + HA THR 56 OK 78 78 100 100 3.7-5.8 1.8/2109=82, 2236/3.2=71...(14) QG GLU 53 + HA THR 56 OK 70 100 70 100 4.6-7.2 2078/3.2=90...(17) HB3 GLN 64 - HA THR 356 far 5 99 5 - 4.4-22.7 QB GLU 67 - HA THR 356 far 2 68 3 - 5.0-21.6 QG GLU 53 - HA THR 356 lone 0 100 23 1 4.1-13.7 HB2 GLU 60 - HA THR 356 far 0 78 0 - 7.3-16.0 HB2 LEU 118 - HA THR 356 far 0 65 0 - 7.6-25.4 HB3 GLN 64 - HA THR 56 far 0 99 0 - 9.4-12.3 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 6 assignments used, quality = 1.00: HG3 GLU 60 + HA THR 56 OK 100 100 100 100 4.0-5.8 2229/3.2=91, 3.0/2109=70...(17) QG GLU 99 - HA THR 356 far 12 97 13 - 4.5-20.6 HG2 GLU 67 - HA THR 356 far 2 71 3 - 6.0-25.1 HG3 GLU 60 - HA THR 356 far 0 100 0 - 6.6-18.2 HG2 GLN 101 - HA THR 356 far 0 71 0 - 9.2-19.2 QG GLU 99 - HA THR 56 far 0 97 0 - 9.6-15.2 Violated in 2 structures by 0.03 A. Peak 2109 from c13no.peaks (1.99, 4.25, 63.14 ppm; 5.50 A increased from 5.04 A): 1 out of 14 assignments used, quality = 0.95: HB3 GLU 60 + HA THR 56 OK 95 95 100 100 3.5-5.8 2233/3.2=86, 2102/110=71...(16) HB2 GLU 53 - HA THR 56 poor 20 87 23 - 4.4-7.6 HB2 GLU 53 - HA THR 356 poor 17 87 20 - 4.1-14.5 QB GLU 54 - HA THR 356 far 12 68 18 - 4.9-13.9 QB ARG 123 - HA THR 356 lone 0 87 25 1 3.9-19.9 QB GLU 54 - HA THR 56 far 0 68 0 - 6.4-7.3 HB3 GLU 60 - HA THR 356 far 0 95 0 - 6.8-16.7 HB VAL 104 - HA THR 356 far 0 68 0 - 7.1-22.6 QB ARG 123 - HA THR 56 far 0 87 0 - 7.3-12.8 HB2 ARG 103 - HA THR 356 far 0 100 0 - 8.0-24.0 HB3 PRO 126 - HA THR 356 far 0 97 0 - 9.4-32.9 HB3 PRO 98 - HA THR 356 far 0 100 0 - 9.4-24.2 QG PRO 75 - HA THR 356 far 0 100 0 - 9.7-26.4 QB ARG 70 - HA THR 356 far 0 95 0 - 9.9-26.6 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 6 assignments used, quality = 0.00: HG2 ARG 123 - HA THR 356 far 16 89 18 - 3.1-21.5 HB ILE 100 - HA THR 356 far 9 73 13 - 5.2-18.5 HB2 LEU 122 - HA THR 356 far 2 98 3 - 5.8-25.1 HG2 ARG 103 - HA THR 356 far 0 99 0 - 6.5-24.1 HG2 ARG 123 - HA THR 56 far 0 89 0 - 6.9-15.2 QB ARG 66 - HA THR 356 far 0 78 0 - 8.9-20.7 Violated in 16 structures by 4.28 A. Peak 2111 from c13no.peaks (3.84, 4.25, 63.14 ppm; 4.83 A): 0 out of 10 assignments used, quality = 0.00: HD3 PRO 58 - HA THR 356 far 10 68 15 - 1.5-18.2 HA GLU 54 - HA THR 356 far 5 97 5 - 4.6-13.6 HD2 PRO 97 - HA THR 356 far 4 76 5 - 5.0-16.0 HA GLU 54 - HA THR 56 far 0 97 0 - 6.0-6.7 HD3 PRO 58 - HA THR 56 far 0 68 0 - 6.1-7.1 HD3 PRO 98 - HA THR 356 far 0 99 0 - 6.3-20.6 HD2 PRO 97 - HA THR 56 far 0 76 0 - 7.1-14.0 QA GLY 128 - HA THR 56 far 0 100 0 - 9.2-25.2 HD2 PRO 126 - HA THR 356 far 0 85 0 - 9.3-30.4 QA GLY 128 - HA THR 356 far 0 100 0 - 9.5-29.8 Violated in 16 structures by 0.72 A. Peak 2112 from c13no.peaks (1.89, 1.43, 19.52 ppm; 3.64 A): 0 out of 8 assignments used, quality = 0.00: QB ALA 61 - QB ALA 355 far 2 100 3 - 4.2-12.1 HB2 ARG 124 - QB ALA 355 far 0 100 0 - 5.9-24.2 QB ALA 61 - QB ALA 55 far 0 100 0 - 6.1-9.6 HG LEU 96 - QB ALA 355 far 0 83 0 - 6.5-15.4 HB3 ARG 103 - QB ALA 355 far 0 78 0 - 8.0-22.7 HB2 LYS 80 - QB ALA 355 far 0 81 0 - 9.0-24.7 HB2 ARG 124 - QB ALA 55 far 0 100 0 - 9.6-16.5 HG LEU 96 - QB ALA 55 far 0 83 0 - 9.7-12.1 Violated in 20 structures by 3.88 A. Peak 2113 from c13no.peaks (3.83, 1.43, 19.52 ppm; 5.20 A increased from 4.63 A): 1 out of 13 assignments used, quality = 1.00: HA GLU 54 + QB ALA 55 OK 100 100 100 100 4.5-5.0 4.5=100 HA GLU 54 - QB ALA 355 far 18 100 18 - 2.7-14.0 HD3 PRO 58 - QB ALA 355 far 7 90 8 - 4.5-14.4 HD2 PRO 97 - QB ALA 355 far 5 95 5 - 4.5-15.4 QA GLY 128 - QB ALA 355 far 2 99 3 - 5.4-25.7 QA GLY 128 - QB ALA 55 far 2 99 3 - 5.8-21.4 HD2 PRO 126 - QB ALA 355 far 0 98 0 - 5.9-24.6 HD2 PRO 97 - QB ALA 55 far 0 95 0 - 6.1-10.7 HD3 PRO 98 - QB ALA 55 far 0 100 0 - 6.3-14.0 HD3 PRO 98 - QB ALA 355 far 0 100 0 - 6.8-17.8 HD3 PRO 58 - QB ALA 55 far 0 90 0 - 7.9-8.4 HA ARG 48 - QB ALA 355 far 0 100 0 - 9.2-20.9 HD2 PRO 126 - QB ALA 55 far 0 98 0 - 9.8-19.0 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 6 85 8 - 4.6-5.7 QG2 THR 56 - HA ALA 355 far 0 85 0 - 5.0-12.3 Violated in 20 structures by 0.96 A. Peak 2115 from c13no.peaks (2.01, 4.28, 53.77 ppm; 4.57 A): 1 out of 9 assignments used, quality = 0.94: QB GLU 54 + HA ALA 55 OK 94 100 100 94 3.7-4.3 808/3.0=79, 2.5/2117=60...(4) QB GLU 54 - HA ALA 355 poor 20 100 20 - 1.6-13.1 HB3 PRO 97 - HA ALA 355 far 0 83 0 - 5.7-19.1 HB3 GLU 60 - HA ALA 55 far 0 97 0 - 6.2-9.9 HB3 PRO 97 - HA ALA 55 far 0 83 0 - 7.0-14.2 HG LEU 68 - HA ALA 355 far 0 71 0 - 7.5-26.7 HB3 GLU 60 - HA ALA 355 far 0 97 0 - 7.6-16.0 HB3 PRO 98 - HA ALA 355 far 0 68 0 - 9.0-25.1 HB2 ARG 103 - HA ALA 355 far 0 85 0 - 9.0-26.0 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 8 assignments used, quality = 0.00: HG LEU 122 - HA ALA 355 far 0 96 0 - 5.9-25.2 QB ALA 61 - HA ALA 355 far 0 60 0 - 6.2-14.9 HB3 GLU 125 - HA ALA 355 far 0 95 0 - 6.6-26.8 HB2 ARG 124 - HA ALA 355 far 0 71 0 - 6.9-28.0 QB ALA 61 - HA ALA 55 far 0 60 0 - 7.8-11.2 HB3 GLU 125 - HA ALA 55 far 0 95 0 - 8.8-18.9 HB3 ARG 103 - HA ALA 355 far 0 99 0 - 8.9-27.0 HB2 ARG 124 - HA ALA 55 far 0 71 0 - 9.3-18.0 Violated in 20 structures by 3.66 A. Peak 2117 from c13no.peaks (3.83, 4.28, 53.77 ppm; 5.04 A increased from 4.74 A): 1 out of 11 assignments used, quality = 0.99: HA GLU 54 + HA ALA 55 OK 99 100 100 99 4.5-4.9 2.5/2115=81, 813/3.6=63...(7) HA GLU 54 - HA ALA 355 far 15 100 15 - 2.3-15.1 HD2 PRO 97 - HA ALA 355 far 9 95 10 - 5.2-18.3 HD3 PRO 58 - HA ALA 355 far 5 90 5 - 3.9-16.3 QA GLY 128 - HA ALA 55 far 2 99 3 - 5.5-23.7 QA GLY 128 - HA ALA 355 far 2 99 3 - 5.6-29.5 HD3 PRO 98 - HA ALA 355 far 0 100 0 - 6.2-21.5 HD2 PRO 97 - HA ALA 55 far 0 95 0 - 6.3-12.8 HD3 PRO 58 - HA ALA 55 far 0 90 0 - 7.5-8.8 HD2 PRO 126 - HA ALA 355 far 0 98 0 - 8.0-28.6 HD3 PRO 98 - HA ALA 55 far 0 100 0 - 8.4-16.7 Violated in 0 structures by 0.00 A. Peak 2118 from c13no.peaks (7.64, 4.29, 69.72 ppm; 4.35 A increased from 4.09 A): 1 out of 8 assignments used, quality = 0.63: H GLY 57 + HB THR 56 OK 63 63 100 100 3.0-4.3 4.4=96, 3.6/110=78...(10) HE21 GLN 64 - HB THR 56 far 15 99 15 - 3.9-6.8 HE21 GLN 59 - HB THR 356 far 3 68 5 - 3.5-15.9 HE21 GLN 64 - HB THR 356 far 2 99 3 - 3.3-17.9 H LEU 122 - HB THR 356 far 0 100 0 - 5.3-24.8 H GLY 57 - HB THR 356 far 0 63 0 - 5.8-16.6 HE21 GLN 59 - HB THR 56 far 0 68 0 - 6.3-12.1 HE21 GLN 101 - HB THR 56 far 0 76 0 - 7.1-16.9 Violated in 1 structures by 0.00 A. Peak 2119 from c13no.peaks (7.73, 4.29, 69.72 ppm; 3.77 A): 1 out of 7 assignments used, quality = 0.87: H THR 56 + HB THR 56 OK 87 87 100 100 2.1-3.2 4.1=80, 3.0/110=74...(10) H ALA 63 - HB THR 356 far 0 99 0 - 5.3-15.8 H HIS 51 - HB THR 56 far 0 98 0 - 6.5-11.6 H THR 56 - HB THR 356 far 0 87 0 - 6.9-15.3 H ALA 63 - HB THR 56 far 0 99 0 - 7.5-10.8 H HIS 51 - HB THR 356 far 0 98 0 - 7.6-16.1 H ALA 117 - HB THR 356 far 0 68 0 - 8.5-20.1 Violated in 0 structures by 0.00 A. Peak 2120 from c13no.peaks (8.47, 4.29, 69.72 ppm; 5.50 A increased from 4.82 A): 1 out of 7 assignments used, quality = 0.63: H GLU 53 + HB THR 56 OK 63 83 83 92 1.9-6.6 3.8/2101=67, 4.4/2103=38...(7) H GLN 59 - HB THR 356 far 4 78 5 - 4.5-15.9 H GLN 59 - HB THR 56 far 0 78 0 - 6.3-9.0 H GLU 53 - HB THR 356 far 0 83 0 - 6.6-12.7 H GLY 127 - HB THR 356 far 0 78 0 - 9.0-32.1 H GLN 101 - HB THR 56 far 0 60 0 - 9.4-17.1 H GLN 101 - HB THR 356 far 0 60 0 - 9.7-20.7 Violated in 3 structures by 0.13 A. Peak 2122 from c13no.peaks (7.64, 4.25, 63.14 ppm; 3.66 A): 1 out of 11 assignments used, quality = 0.81: H GLY 57 + HA THR 56 OK 81 81 100 100 3.2-3.5 3.6=100 HE21 GLN 59 - HA THR 356 far 4 85 5 - 2.8-16.7 H GLY 57 - HA THR 356 far 0 81 0 - 4.8-15.0 HE21 GLN 64 - HA THR 356 far 0 92 0 - 4.9-19.8 HE21 GLN 64 - HA THR 56 far 0 92 0 - 5.4-8.0 H LEU 122 - HA THR 356 far 0 99 0 - 5.7-24.0 HE21 GLN 59 - HA THR 56 far 0 85 0 - 5.8-11.8 H ALA 95 - HA THR 356 far 0 76 0 - 9.0-15.7 HE21 GLN 101 - HA THR 356 far 0 90 0 - 9.0-18.0 H ALA 95 - HA THR 56 far 0 76 0 - 9.7-15.7 HE21 GLN 101 - HA THR 56 far 0 90 0 - 9.9-18.1 Violated in 0 structures by 0.00 A. Peak 2123 from c13no.peaks (7.72, 4.25, 63.14 ppm; 3.75 A): 1 out of 6 assignments used, quality = 1.00: H THR 56 + HA THR 56 OK 100 100 100 100 2.7-2.9 3.0=100 H HIS 51 - HA THR 356 far 0 100 0 - 5.9-17.1 H THR 56 - HA THR 356 far 0 100 0 - 6.0-14.9 H ALA 63 - HA THR 356 far 0 99 0 - 7.4-17.5 H HIS 51 - HA THR 56 far 0 100 0 - 8.6-12.8 H ALA 63 - HA THR 56 far 0 99 0 - 9.0-10.6 Violated in 0 structures by 0.00 A. Peak 2124 from c13no.peaks (7.59, 4.28, 53.77 ppm; 4.82 A): 1 out of 6 assignments used, quality = 0.76: H GLY 57 + HA ALA 55 OK 76 81 100 94 3.9-5.1 8151/2.1=81, 821/2117=43...(5) H GLY 57 - HA ALA 355 far 4 81 5 - 3.0-15.3 HE21 GLN 59 - HA ALA 355 far 0 76 0 - 7.3-16.3 HE21 GLN 59 - HA ALA 55 far 0 76 0 - 8.8-13.1 HE21 GLN 101 - HA ALA 355 far 0 68 0 - 9.8-21.5 H ALA 95 - HA ALA 355 far 0 85 0 - 9.9-19.6 Violated in 2 structures by 0.02 A. Peak 2125 from c13no.peaks (7.71, 4.28, 53.77 ppm; 3.95 A): 1 out of 4 assignments used, quality = 1.00: H THR 56 + HA ALA 55 OK 100 100 100 100 3.1-3.5 3.6=100 H THR 56 - HA ALA 355 far 2 100 3 - 4.5-14.6 H HIS 51 - HA ALA 355 far 0 96 0 - 6.4-20.6 H ALA 63 - HA ALA 355 far 0 92 0 - 8.4-17.7 Violated in 0 structures by 0.00 A. Peak 2126 from c13no.peaks (8.41, 4.28, 53.77 ppm; 3.97 A): 1 out of 3 assignments used, quality = 0.99: H ALA 55 + HA ALA 55 OK 99 99 100 100 2.7-2.9 3.0=100 H ALA 55 - HA ALA 355 far 0 99 0 - 4.7-16.5 H ASP 120 - HA ALA 355 far 0 90 0 - 6.5-21.2 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 10 assignments used, quality = 1.00: H GLY 57 + HA3 GLY 57 OK 100 100 100 100 2.3-3.0 3.0=100 H GLY 57 - HA3 GLY 357 far 15 100 15 - 2.9-15.9 HE21 GLN 59 - HA3 GLY 57 far 15 100 15 - 3.1-8.1 HE21 GLN 59 - HA3 GLY 357 far 0 100 0 - 5.7-13.1 HE21 GLN 101 - HA3 GLY 357 far 0 100 0 - 6.4-16.7 H ALA 95 - HA3 GLY 357 far 0 100 0 - 7.3-15.8 H LEU 122 - HA3 GLY 57 far 0 60 0 - 7.5-11.5 HE21 GLN 101 - HA3 GLY 57 far 0 100 0 - 7.5-14.6 H ALA 95 - HA3 GLY 57 far 0 100 0 - 7.9-13.1 H LEU 122 - HA3 GLY 357 far 0 60 0 - 9.1-19.7 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 11 assignments used, quality = 0.99: H GLY 57 + HA2 GLY 57 OK 99 99 100 100 2.4-2.9 3.0=100 HE21 GLN 59 - HA2 GLY 57 poor 16 100 23 71 2.6-7.4 843/3.7=35, 165/831=28...(4) H GLY 57 - HA2 GLY 357 far 10 99 10 - 1.2-14.5 HE21 GLN 64 - HA2 GLY 357 far 2 60 3 - 3.9-19.1 HE21 GLN 59 - HA2 GLY 357 far 0 100 0 - 4.8-13.2 HE21 GLN 101 - HA2 GLY 357 far 0 100 0 - 6.2-17.7 HE21 GLN 64 - HA2 GLY 57 far 0 60 0 - 6.2-9.6 H LEU 122 - HA2 GLY 57 far 0 78 0 - 7.3-12.3 H ALA 95 - HA2 GLY 357 far 0 98 0 - 7.8-16.6 H ALA 95 - HA2 GLY 57 far 0 98 0 - 8.6-13.5 HE21 GLN 101 - HA2 GLY 57 far 0 100 0 - 8.7-15.4 Violated in 0 structures by 0.00 A. Peak 2129 from c13no.peaks (8.46, 4.21, 45.43 ppm; 5.14 A): 1 out of 6 assignments used, quality = 0.55: H GLN 59 + HA2 GLY 57 OK 55 60 100 91 3.1-4.5 170/1.8=49, 831=42...(5) H GLU 53 - HA2 GLY 357 poor 19 95 20 - 4.4-13.3 H GLU 54 - HA2 GLY 357 poor 18 73 25 - 2.4-13.0 H GLU 53 - HA2 GLY 57 far 9 95 10 - 5.5-8.3 H GLU 54 - HA2 GLY 57 far 7 73 10 - 5.5-8.1 H GLN 59 - HA2 GLY 357 far 6 60 10 - 1.4-12.4 Violated in 0 structures by 0.00 A. Peak 2130 from c13no.peaks (8.46, 4.42, 45.43 ppm; 5.26 A increased from 4.68 A): 2 out of 6 assignments used, quality = 0.72: H GLN 59 + HA3 GLY 57 OK 59 60 100 98 3.0-5.3 2129/1.8=84, 170=55...(4) H GLU 54 + HA3 GLY 57 OK 33 73 53 85 4.9-7.0 ~821=51, ~2185=44...(4) H GLU 54 - HA3 GLY 357 far 13 73 18 - 3.3-13.3 H GLU 53 - HA3 GLY 57 poor 9 95 38 25 5.3-7.9 159/3.0=24 H GLN 59 - HA3 GLY 357 far 6 60 10 - 3.1-13.0 H GLU 53 - HA3 GLY 357 far 5 95 5 - 5.7-14.6 Violated in 0 structures by 0.00 A. Peak 2131 from c13no.peaks (0.97, 2.39, 33.13 ppm; 4.11 A): 1 out of 3 assignments used, quality = 0.99: QG2 VAL 119 + HB2 PRO 58 OK 99 99 100 100 1.5-3.4 2140/1.8=77, 1760/3.0=60...(17) QG2 VAL 119 - HB2 PRO 358 far 0 99 0 - 7.6-11.4 HG LEU 65 - HB2 PRO 58 far 0 100 0 - 8.3-12.2 Violated in 0 structures by 0.00 A. Peak 2132 from c13no.peaks (1.25, 2.39, 33.13 ppm; 4.44 A increased from 4.18 A): 1 out of 2 assignments used, quality = 0.92: QB ALA 116 + HB2 PRO 58 OK 92 100 93 100 1.6-5.3 2138/1.8=92, 1621/2.3=77...(16) QB ALA 116 - HB2 PRO 358 far 0 100 0 - 5.8-10.0 Violated in 3 structures by 0.10 A. Peak 2133 from c13no.peaks (1.09, 2.39, 33.13 ppm; 4.66 A): 1 out of 3 assignments used, quality = 1.00: QG1 VAL 119 + HB2 PRO 58 OK 100 100 100 100 1.8-3.7 2.1/2131=86, 2139/1.8=80...(20) QG1 VAL 119 - HB2 PRO 358 far 0 100 0 - 8.7-12.7 QG2 VAL 88 - HB2 PRO 58 far 0 85 0 - 9.2-12.6 Violated in 0 structures by 0.00 A. Peak 2134 from c13no.peaks (3.82, 2.39, 33.13 ppm; 4.50 A): 1 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 poor 7 100 25 27 4.1-16.0 2141/1.8=7, 3423/2168=5...(8) HD2 PRO 97 - HB2 PRO 58 far 5 100 5 - 4.2-8.5 HD3 PRO 58 - HB2 PRO 358 far 5 100 5 - 4.6-13.0 HA GLU 54 - HB2 PRO 58 far 5 92 5 - 4.5-8.2 HA GLU 113 - HB2 PRO 58 far 0 87 0 - 5.2-10.5 HA GLU 113 - HB2 PRO 358 far 0 87 0 - 5.5-14.1 HD3 PRO 98 - HB2 PRO 358 far 0 85 0 - 6.2-21.4 HA3 GLY 94 - HB2 PRO 358 far 0 63 0 - 7.0-20.0 HA VAL 104 - HB2 PRO 58 far 0 85 0 - 7.3-10.0 HA3 GLY 94 - HB2 PRO 58 far 0 63 0 - 7.5-12.3 HA GLU 54 - HB2 PRO 358 far 0 92 0 - 7.5-13.6 HD3 PRO 112 - HB2 PRO 58 far 0 97 0 - 8.1-12.2 HD3 PRO 98 - HB2 PRO 58 far 0 85 0 - 9.0-13.1 QA GLY 128 - HB2 PRO 58 far 0 78 0 - 9.1-20.7 Violated in 0 structures by 0.00 A. Peak 2135 from c13no.peaks (4.10, 2.39, 33.13 ppm; 4.53 A): 1 out of 8 assignments used, quality = 0.97: HD2 PRO 58 + HB2 PRO 58 OK 97 97 100 100 3.0-3.9 3.0=100 HA TYR 52 - HB2 PRO 58 far 0 100 0 - 5.1-8.6 HD2 PRO 58 - HB2 PRO 358 far 0 97 0 - 6.3-13.1 HA TYR 52 - HB2 PRO 358 far 0 100 0 - 6.3-11.6 HA GLU 114 - HB2 PRO 58 far 0 93 0 - 7.4-11.3 HA ALA 63 - HB2 PRO 358 far 0 100 0 - 7.9-16.4 HA ALA 63 - HB2 PRO 58 far 0 100 0 - 8.5-12.7 HA GLU 114 - HB2 PRO 358 far 0 93 0 - 9.0-17.7 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 6 assignments used, quality = 1.00: HA ALA 116 + HB2 PRO 58 OK 100 100 100 100 1.9-4.8 8252/1.8=89, 2.1/2132=70...(20) HD2 PRO 98 - HB2 PRO 358 far 0 65 0 - 5.5-20.7 HA ALA 115 - HB2 PRO 58 far 0 96 0 - 6.6-8.9 HA ALA 116 - HB2 PRO 358 far 0 100 0 - 8.8-13.5 HA LEU 89 - HB2 PRO 58 far 0 97 0 - 9.1-12.0 HD2 PRO 98 - HB2 PRO 58 far 0 65 0 - 9.6-13.9 Violated in 3 structures by 0.08 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 358 far 0 100 0 - 8.2-22.3 HD2 PRO 112 - HB2 PRO 58 far 0 65 0 - 8.7-12.8 HA GLU 99 - HB2 PRO 58 far 0 98 0 - 9.3-12.9 HA PRO 98 - HB2 PRO 58 far 0 100 0 - 9.3-13.4 HA ARG 103 - HB2 PRO 58 far 0 78 0 - 9.9-13.3 HD2 PRO 112 - HB2 PRO 358 far 0 65 0 - 10.0-18.1 Violated in 20 structures by 4.75 A. Peak 2138 from c13no.peaks (1.25, 2.07, 33.13 ppm; 3.67 A): 1 out of 6 assignments used, quality = 0.99: QB ALA 116 + HB3 PRO 58 OK 99 99 100 100 1.4-3.8 2.1/8252=66, 1620=61...(18) QG2 THR 56 - HB3 PRO 358 far 2 60 3 - 4.1-13.0 QG2 THR 56 - HB3 PRO 58 far 0 60 0 - 5.9-7.7 QB ALA 116 - HB3 PRO 358 far 0 99 0 - 5.9-10.1 HG3 GLN 91 - HB3 PRO 358 far 0 71 0 - 8.6-17.4 HG3 GLN 91 - HB3 PRO 58 far 0 71 0 - 9.0-14.4 Violated in 2 structures by 0.01 A. Peak 2139 from c13no.peaks (1.10, 2.07, 33.13 ppm; 4.38 A): 1 out of 3 assignments used, quality = 0.98: QG1 VAL 119 + HB3 PRO 58 OK 98 98 100 100 1.8-4.2 2.1/2140=81, 2133/1.8=67...(20) QG1 VAL 119 - HB3 PRO 358 far 0 98 0 - 8.1-11.9 QG2 VAL 88 - HB3 PRO 58 far 0 98 0 - 9.2-11.7 Violated in 2 structures by 0.02 A. Peak 2140 from c13no.peaks (0.97, 2.07, 33.13 ppm; 4.05 A): 1 out of 4 assignments used, quality = 0.99: QG2 VAL 119 + HB3 PRO 58 OK 99 99 100 100 1.7-4.2 2131/1.8=74, 2.1/2139=64...(18) QG2 VAL 119 - HB3 PRO 358 far 0 99 0 - 7.2-10.0 HG LEU 65 - HB3 PRO 58 far 0 100 0 - 7.4-11.2 HG LEU 65 - HB3 PRO 358 far 0 100 0 - 8.9-13.8 Violated in 2 structures by 0.01 A. Peak 2141 from c13no.peaks (3.82, 2.07, 33.13 ppm; 4.21 A): 1 out of 14 assignments used, quality = 1.00: HD3 PRO 58 + HB3 PRO 58 OK 100 100 100 100 3.9-4.0 3.0=100 HD2 PRO 97 - HB3 PRO 358 poor 8 100 30 27 3.1-14.5 2134/1.8=5, 3423/2173=4...(10) HD3 PRO 58 - HB3 PRO 358 far 5 100 5 - 4.6-12.7 HA GLU 54 - HB3 PRO 58 far 0 92 0 - 4.9-9.1 HA GLU 113 - HB3 PRO 58 far 0 87 0 - 5.4-9.4 HD2 PRO 97 - HB3 PRO 58 far 0 100 0 - 5.8-8.4 HA3 GLY 94 - HB3 PRO 358 far 0 63 0 - 5.9-19.4 HD3 PRO 98 - HB3 PRO 358 far 0 85 0 - 6.7-19.8 HA GLU 113 - HB3 PRO 358 far 0 87 0 - 7.0-13.5 HA GLU 54 - HB3 PRO 358 far 0 92 0 - 7.0-13.0 HA VAL 104 - HB3 PRO 58 far 0 85 0 - 7.9-10.5 HA3 GLY 94 - HB3 PRO 58 far 0 63 0 - 8.0-12.3 HD3 PRO 112 - HB3 PRO 58 far 0 97 0 - 8.1-12.1 HD3 PRO 98 - HB3 PRO 58 far 0 85 0 - 9.2-13.9 Violated in 0 structures by 0.00 A. Peak 2142 from c13no.peaks (4.10, 2.07, 33.13 ppm; 4.23 A): 1 out of 8 assignments used, quality = 1.00: HD2 PRO 58 + HB3 PRO 58 OK 100 100 100 100 3.0-3.9 3.0=100 HA TYR 52 - HB3 PRO 58 far 2 100 3 - 4.6-9.3 HA TYR 52 - HB3 PRO 358 far 0 100 0 - 5.4-10.1 HD2 PRO 58 - HB3 PRO 358 far 0 100 0 - 6.3-13.5 HA ALA 63 - HB3 PRO 358 far 0 100 0 - 7.1-15.3 HA GLU 114 - HB3 PRO 58 far 0 98 0 - 7.6-10.5 HA ALA 63 - HB3 PRO 58 far 0 100 0 - 7.7-11.5 HA GLN 64 - HB3 PRO 358 far 0 73 0 - 9.9-18.8 Violated in 0 structures by 0.00 A. Peak 2143 from c13no.peaks (2.08, 4.09, 50.28 ppm; 4.14 A): 1 out of 13 assignments used, quality = 0.99: HB3 PRO 58 + HD2 PRO 58 OK 99 99 100 100 3.0-3.9 3.0=100 HG3 PRO 97 - HD2 PRO 358 poor 20 87 23 - 3.1-15.4 QB GLN 59 - HD2 PRO 358 far 6 63 10 - 3.4-13.0 QB GLN 59 - HD2 PRO 58 far 3 63 5 - 4.0-6.2 HG3 PRO 98 - HD2 PRO 358 far 0 83 0 - 4.8-21.7 HG3 GLN 101 - HD2 PRO 358 far 0 60 0 - 5.3-17.9 HG3 PRO 97 - HD2 PRO 58 far 0 87 0 - 5.7-9.4 HB3 PRO 58 - HD2 PRO 358 far 0 99 0 - 6.3-13.5 HB2 GLN 101 - HD2 PRO 358 far 0 71 0 - 6.8-20.4 HG3 GLN 101 - HD2 PRO 58 far 0 60 0 - 7.1-12.2 HB2 GLN 101 - HD2 PRO 58 far 0 71 0 - 8.8-14.2 HB2 PRO 112 - HD2 PRO 58 far 0 90 0 - 9.1-12.1 HB2 PRO 112 - HD2 PRO 358 far 0 90 0 - 9.4-15.3 Violated in 0 structures by 0.00 A. Peak 2144 from c13no.peaks (2.40, 4.09, 50.28 ppm; 4.36 A): 1 out of 8 assignments used, quality = 1.00: HB2 PRO 58 + HD2 PRO 58 OK 100 100 100 100 3.0-3.9 3.0=100 HG2 GLU 60 - HD2 PRO 358 far 2 99 3 - 2.7-16.8 HB2 PRO 98 - HD2 PRO 358 far 0 100 0 - 5.9-22.8 HB2 PRO 58 - HD2 PRO 358 far 0 100 0 - 6.3-13.1 HG2 GLU 60 - HD2 PRO 58 far 0 99 0 - 6.3-9.6 HG2 GLN 101 - HD2 PRO 358 far 0 73 0 - 6.4-17.9 HG2 GLN 101 - HD2 PRO 58 far 0 73 0 - 8.0-12.4 QG GLN 105 - HD2 PRO 58 far 0 100 0 - 10.0-15.4 Violated in 0 structures by 0.00 A. Peak 2145 from c13no.peaks (0.97, 4.09, 50.28 ppm; 4.55 A): 1 out of 2 assignments used, quality = 0.99: QG2 VAL 119 + HD2 PRO 58 OK 99 99 100 100 1.8-3.6 1760=98, 2156/1.8=81...(13) QG2 VAL 119 - HD2 PRO 358 far 0 99 0 - 6.7-12.1 Violated in 1 structures by 0.03 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 HA GLU 54 - HD2 PRO 58 far 9 92 10 - 3.2-5.8 HD3 PRO 58 - HD2 PRO 358 far 5 100 5 - 2.9-11.9 HD2 PRO 97 - HD2 PRO 358 lone 4 100 23 17 1.5-15.0 3423/2180=4, 2141/3.0=3...(8) HD3 PRO 98 - HD2 PRO 358 far 2 85 3 - 3.3-19.7 HA GLU 54 - HD2 PRO 358 far 0 92 0 - 4.7-13.3 HD2 PRO 97 - HD2 PRO 58 far 0 100 0 - 4.8-9.3 HA GLU 113 - HD2 PRO 358 far 0 87 0 - 6.9-16.7 QA GLY 128 - HD2 PRO 58 far 0 78 0 - 7.8-19.5 HA3 GLY 94 - HD2 PRO 358 far 0 63 0 - 8.2-19.7 HA GLU 113 - HD2 PRO 58 far 0 87 0 - 8.5-11.9 HA VAL 104 - HD2 PRO 58 far 0 85 0 - 9.4-12.0 HD3 PRO 98 - HD2 PRO 58 far 0 85 0 - 9.7-13.7 HA3 GLY 94 - HD2 PRO 58 far 0 63 0 - 9.8-14.9 QA GLY 128 - HD2 PRO 358 far 0 78 0 - 9.8-26.1 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 10 assignments used, quality = 0.89: HA2 GLY 57 + HD2 PRO 58 OK 89 90 100 98 2.2-3.6 3.7=97, 831/832=26, 845/846=7 HA2 GLY 57 - HD2 PRO 358 far 9 90 10 - 1.2-14.1 HA THR 56 - HD2 PRO 358 far 8 60 13 - 2.2-18.0 HA GLU 60 - HD2 PRO 358 far 7 100 8 - 3.4-14.9 HA GLU 53 - HD2 PRO 358 far 0 98 0 - 4.5-13.9 HA ALA 117 - HD2 PRO 58 far 0 89 0 - 5.1-8.9 HA GLU 53 - HD2 PRO 58 far 0 98 0 - 6.4-9.5 HA ALA 117 - HD2 PRO 358 far 0 89 0 - 6.5-16.6 HA THR 56 - HD2 PRO 58 far 0 60 0 - 6.7-7.5 HA GLU 60 - HD2 PRO 58 far 0 100 0 - 6.8-9.0 Violated in 0 structures by 0.00 A. Peak 2148 from c13no.peaks (4.43, 4.09, 50.28 ppm; 3.81 A): 1 out of 3 assignments used, quality = 0.99: HA3 GLY 57 + HD2 PRO 58 OK 99 99 100 100 2.3-3.5 3.7=100 HA3 GLY 57 - HD2 PRO 358 far 5 99 5 - 2.9-13.7 HA PRO 126 - HD2 PRO 58 far 0 99 0 - 8.9-18.4 Violated in 0 structures by 0.00 A. Peak 2149 from c13no.peaks (4.61, 4.09, 50.28 ppm; 4.72 A): 1 out of 2 assignments used, quality = 1.00: HA PRO 58 + HD2 PRO 58 OK 100 100 100 100 3.6-3.6 3.6=100 HA PRO 58 - HD2 PRO 358 far 0 100 0 - 5.5-13.1 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 8 assignments used, quality = 1.00: HD2 PRO 58 + HD3 PRO 58 OK 100 100 100 100 1.8-1.8 1.8=100 HD2 PRO 58 - HD3 PRO 358 far 5 100 5 - 2.9-11.9 HA TYR 52 - HD3 PRO 358 far 0 100 0 - 4.0-11.5 HA TYR 52 - HD3 PRO 58 far 0 100 0 - 7.0-9.1 HA ALA 63 - HD3 PRO 358 far 0 100 0 - 8.1-17.4 HA GLN 64 - HD3 PRO 358 far 0 73 0 - 8.4-20.9 HA GLU 114 - HD3 PRO 58 far 0 98 0 - 9.1-12.9 HA ALA 63 - HD3 PRO 58 far 0 100 0 - 9.2-13.1 Violated in 0 structures by 0.00 A. Peak 2151 from c13no.peaks (4.43, 3.81, 50.28 ppm; 3.86 A): 1 out of 2 assignments used, quality = 0.99: HA3 GLY 57 + HD3 PRO 58 OK 99 99 100 100 2.3-3.0 3.7=100 HA3 GLY 57 - HD3 PRO 358 far 10 99 10 - 2.3-14.9 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 7 100 8 - 3.7-11.6 Violated in 0 structures by 0.00 A. Peak 2153 from c13no.peaks (2.09, 3.81, 50.28 ppm; 4.23 A increased from 3.56 A): 2 out of 10 assignments used, quality = 0.98: HB3 PRO 58 + HD3 PRO 58 OK 96 96 100 100 3.9-4.0 3.0=100 QB GLN 59 + HD3 PRO 58 OK 58 76 78 99 3.8-5.1 3.3/834=56, 4.0/859=40...(9) QB GLN 59 - HD3 PRO 358 far 8 76 10 - 2.8-11.8 HG3 PRO 97 - HD3 PRO 358 poor 6 95 28 24 3.2-17.0 3432/2161=12...(6) HB3 PRO 58 - HD3 PRO 358 far 5 96 5 - 4.6-12.7 HG3 PRO 98 - HD3 PRO 358 far 0 92 0 - 5.2-23.2 HB2 GLN 101 - HD3 PRO 358 far 0 57 0 - 6.2-21.8 HG3 PRO 97 - HD3 PRO 58 far 0 95 0 - 7.2-11.1 HB2 PRO 112 - HD3 PRO 58 far 0 97 0 - 8.5-11.6 HB2 GLN 101 - HD3 PRO 58 far 0 57 0 - 10.0-15.3 Violated in 0 structures by 0.00 A. Peak 2154 from c13no.peaks (2.26, 3.81, 50.28 ppm; 3.48 A): 1 out of 9 assignments used, quality = 1.00: HG2 PRO 58 + HD3 PRO 58 OK 100 100 100 100 2.3-2.7 2.3=100 HG2 PRO 97 - HD3 PRO 358 far 12 83 15 - 3.7-18.2 QG GLU 54 - HD3 PRO 358 far 10 100 10 - 2.0-12.7 HG2 PRO 58 - HD3 PRO 358 far 0 100 0 - 4.2-13.4 HB VAL 119 - HD3 PRO 58 far 0 99 0 - 4.2-7.4 QG GLU 54 - HD3 PRO 58 far 0 100 0 - 5.6-8.7 HB VAL 119 - HD3 PRO 358 far 0 99 0 - 6.6-16.5 HG2 PRO 97 - HD3 PRO 58 far 0 83 0 - 7.4-11.4 HB2 GLN 64 - HD3 PRO 358 far 0 85 0 - 8.2-19.6 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 GLU 60 - HD3 PRO 358 far 7 99 8 - 3.8-17.5 HB2 PRO 58 - HD3 PRO 358 far 5 100 5 - 4.6-13.0 HG2 GLU 60 - HD3 PRO 58 far 0 99 0 - 5.2-8.9 HG2 GLN 101 - HD3 PRO 358 far 0 73 0 - 5.3-19.2 HB2 PRO 98 - HD3 PRO 358 far 0 100 0 - 6.0-24.3 HG2 GLN 101 - HD3 PRO 58 far 0 73 0 - 9.4-13.4 QG GLN 105 - HD3 PRO 358 far 0 100 0 - 9.6-22.6 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 3 assignments used, quality = 0.99: QG2 VAL 119 + HD3 PRO 58 OK 99 99 100 100 2.5-4.4 1760/1.8=85, 1758=71...(15) QG2 VAL 119 - HD3 PRO 358 far 0 99 0 - 5.8-12.6 HG LEU 65 - HD3 PRO 358 far 0 100 0 - 8.3-16.4 Violated in 5 structures by 0.06 A. Peak 2157 from c13no.peaks (3.82, 2.26, 27.95 ppm; 3.20 A): 2 out of 13 assignments used, quality = 1.00: HD3 PRO 58 + HG2 PRO 58 OK 100 100 100 100 2.3-2.7 2.3=100 HD2 PRO 40 + HG2 PRO 40 OK 58 58 100 100 2.3-2.7 2.3=100 HD2 PRO 97 - HG2 PRO 358 lone 3 100 23 12 1.9-16.2 2141/2.3=3, 2146/2.3=2...(5) HD3 PRO 58 - HG2 PRO 358 far 0 100 0 - 4.2-13.4 HD3 PRO 98 - HG2 PRO 358 far 0 85 0 - 4.8-21.2 HA GLU 54 - HG2 PRO 358 far 0 92 0 - 5.3-13.6 HD2 PRO 97 - HG2 PRO 58 far 0 100 0 - 5.8-9.3 HA GLU 54 - HG2 PRO 58 far 0 92 0 - 5.8-8.1 HA3 GLY 94 - HG2 PRO 358 far 0 63 0 - 6.0-21.3 HA GLU 113 - HG2 PRO 58 far 0 87 0 - 6.0-9.5 HA VAL 104 - HG2 PRO 58 far 0 85 0 - 7.8-9.9 HA GLU 113 - HG2 PRO 358 far 0 87 0 - 8.3-15.7 HA3 GLY 94 - HG2 PRO 58 far 0 63 0 - 9.9-14.5 Violated in 0 structures by 0.00 A. Peak 2158 from c13no.peaks (4.10, 2.26, 27.95 ppm; 3.63 A): 1 out of 8 assignments used, quality = 1.00: HD2 PRO 58 + HG2 PRO 58 OK 100 100 100 100 2.3-3.0 2.3=100 HA TYR 52 - HG2 PRO 358 far 0 100 0 - 5.0-11.6 HD2 PRO 58 - HG2 PRO 358 far 0 100 0 - 5.6-13.8 HA TYR 52 - HG2 PRO 58 far 0 100 0 - 6.8-9.9 HA GLU 114 - HG2 PRO 58 far 0 98 0 - 7.3-10.6 HA ALA 63 - HG2 PRO 58 far 0 100 0 - 8.0-13.6 HA ALA 63 - HG2 PRO 358 far 0 100 0 - 8.0-17.0 HA GLN 64 - HG2 PRO 358 far 0 73 0 - 9.4-19.5 Violated in 0 structures by 0.00 A. Peak 2159 from c13no.peaks (4.60, 2.26, 27.95 ppm; 4.31 A): 1 out of 2 assignments used, quality = 0.99: HA PRO 58 + HG2 PRO 58 OK 99 99 100 100 3.9-4.0 3.8=100 HA PRO 58 - HG2 PRO 358 far 0 99 0 - 5.6-11.6 Violated in 0 structures by 0.00 A. Peak 2160 from c13no.peaks (6.55, 3.81, 50.28 ppm; 5.17 A): 2 out of 2 assignments used, quality = 0.94: QE TYR 52 + HD3 PRO 58 OK 91 96 95 100 2.2-6.1 46/3.6=84, 230/3.0=82...(15) QE TYR 52 + HD3 PRO 358 OK 37 96 50 77 1.9-11.0 2.2/2161=34, 2180/1.8=19...(13) Violated in 1 structures by 0.02 A. Peak 2161 from c13no.peaks (6.83, 3.81, 50.28 ppm; 4.74 A): 2 out of 2 assignments used, quality = 0.66: QD TYR 52 + HD3 PRO 58 OK 50 90 55 100 4.1-7.0 42/3.6=65, 250/2156=55...(16) QD TYR 52 + HD3 PRO 358 OK 33 90 50 72 1.0-10.8 2.2/2160=19, 40=16...(15) Violated in 10 structures by 0.30 A. Peak 2162 from c13no.peaks (6.93, 3.81, 50.28 ppm; 5.50 A increased from 5.10 A): 1 out of 6 assignments used, quality = 0.72: HE22 GLN 59 + HD3 PRO 58 OK 72 81 90 99 1.9-6.4 164/834=60, 1.7/843=57...(11) H LEU 96 - HD3 PRO 358 far 18 100 18 - 3.4-16.4 H LEU 96 - HD3 PRO 58 far 3 100 3 - 5.8-13.0 HE22 GLN 59 - HD3 PRO 358 far 0 81 0 - 6.4-12.7 QD PHE 92 - HD3 PRO 358 far 0 89 0 - 6.5-13.6 QD PHE 92 - HD3 PRO 58 far 0 89 0 - 6.7-9.0 Violated in 7 structures by 0.19 A. Peak 2163 from c13no.peaks (7.63, 3.81, 50.28 ppm; 4.99 A): 2 out of 11 assignments used, quality = 1.00: H GLY 57 + HD3 PRO 58 OK 97 97 100 100 4.6-4.8 4.8=100 HE21 GLN 59 + HD3 PRO 58 OK 96 99 98 100 1.7-5.4 1.7/2162=69, 165/834=59...(14) HE21 GLN 101 - HD3 PRO 358 far 15 100 15 - 4.3-18.6 H GLY 57 - HD3 PRO 358 far 12 97 13 - 2.3-14.8 HE21 GLN 64 - HD3 PRO 358 far 3 68 5 - 4.9-19.5 H ALA 95 - HD3 PRO 358 far 0 96 0 - 5.8-17.7 HE21 GLN 59 - HD3 PRO 358 far 0 99 0 - 6.1-12.5 H LEU 122 - HD3 PRO 58 far 0 85 0 - 6.2-10.4 HE21 GLN 101 - HD3 PRO 58 far 0 100 0 - 7.9-14.4 H ALA 95 - HD3 PRO 58 far 0 96 0 - 7.9-13.0 HE21 GLN 64 - HD3 PRO 58 far 0 68 0 - 8.4-10.5 Violated in 0 structures by 0.00 A. Peak 2164 from c13no.peaks (8.51, 3.81, 50.28 ppm; 4.87 A): 1 out of 5 assignments used, quality = 0.89: H GLN 59 + HD3 PRO 58 OK 89 89 100 100 2.6-3.3 2181/1.8=84, 836/2.3=84...(12) H GLN 101 - HD3 PRO 358 far 10 97 10 - 4.9-19.9 H GLN 59 - HD3 PRO 358 far 9 89 10 - 2.7-12.9 H ALA 116 - HD3 PRO 58 far 0 100 0 - 6.9-9.1 H GLN 101 - HD3 PRO 58 far 0 97 0 - 9.2-12.7 Violated in 0 structures by 0.00 A. Peak 2165 from c13no.peaks (6.91, 2.19, 27.95 ppm; 5.03 A): 2 out of 14 assignments used, quality = 1.00: HE22 GLN 59 + HG3 PRO 58 OK 98 100 100 98 1.6-4.4 ~843=54, 164/2166=52...(8) HZ PHE 92 + HG3 PRO 58 OK 83 87 95 100 2.5-5.9 169/1.8=86, 170/2.3=84...(9) H LEU 96 - HG3 PRO 358 poor 19 71 28 - 2.2-17.2 QD PHE 92 - HG3 PRO 358 far 5 99 5 - 5.1-13.7 QD PHE 92 - HG3 PRO 58 far 5 99 5 - 5.2-8.0 H LEU 96 - HG3 PRO 58 far 4 71 5 - 5.2-12.0 HE22 GLN 59 - HG3 PRO 358 far 2 100 3 - 5.1-12.4 HZ PHE 92 - HG3 PRO 358 far 0 87 0 - 5.8-13.1 HE22 GLN 59 - HG2 PRO 398 far 0 68 0 - 8.4-24.5 HE22 GLN 107 - HG3 PRO 58 far 0 97 0 - 8.8-12.2 HZ PHE 92 - HG2 PRO 398 far 0 53 0 - 9.3-22.1 H LEU 96 - HG2 PRO 98 far 0 41 0 - 9.3-10.2 HE22 GLN 107 - HG2 PRO 398 far 0 63 0 - 9.4-28.3 QD PHE 92 - HG2 PRO 398 far 0 65 0 - 9.4-21.0 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 11 assignments used, quality = 0.97: H GLN 59 + HG3 PRO 58 OK 97 100 98 99 1.7-4.3 836/1.8=91, 832/2.3=69...(5) H GLN 59 - HG3 PRO 358 far 7 100 8 - 1.9-13.3 H GLY 127 - HG2 PRO 98 far 2 67 3 - 4.9-21.6 H ALA 116 - HG3 PRO 58 far 0 97 0 - 5.1-7.4 H GLN 101 - HG2 PRO 98 far 0 68 0 - 5.5-6.6 H GLN 101 - HG3 PRO 358 far 0 100 0 - 6.3-20.4 H LEU 89 - HG2 PRO 398 far 0 60 0 - 6.4-29.3 H GLN 101 - HG3 PRO 58 far 0 100 0 - 6.7-11.7 H ALA 116 - HG2 PRO 398 far 0 62 0 - 6.8-25.9 H GLN 59 - HG2 PRO 398 far 0 67 0 - 7.5-24.3 H ALA 116 - HG3 PRO 358 far 0 97 0 - 9.7-16.5 Violated in 2 structures by 0.05 A. Peak 2167 from c13no.peaks (8.43, 2.19, 27.95 ppm; 4.60 A): 0 out of 7 assignments used, quality = 0.00: H GLU 54 - HG3 PRO 358 far 7 99 8 - 4.0-13.9 H GLU 53 - HG3 PRO 358 far 2 89 3 - 4.6-13.5 H GLU 54 - HG2 PRO 98 far 0 67 0 - 5.9-13.4 H GLU 53 - HG3 PRO 58 far 0 89 0 - 7.0-10.8 H GLU 54 - HG3 PRO 58 far 0 99 0 - 7.4-10.4 H GLU 54 - HG2 PRO 398 far 0 67 0 - 7.6-20.4 H GLU 53 - HG2 PRO 98 far 0 55 0 - 8.9-14.5 Violated in 20 structures by 2.19 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 1.5-5.3 46/2.3=97, 230=92...(15) QE TYR 52 - HB2 PRO 358 poor 17 97 25 69 4.3-9.7 ~2161=21, 2160/3.0=20...(8) Violated in 0 structures by 0.00 A. Peak 2169 from c13no.peaks (6.90, 2.39, 33.13 ppm; 4.27 A): 3 out of 7 assignments used, quality = 0.98: HZ PHE 92 + HB2 PRO 58 OK 92 95 98 100 2.0-3.9 168=94, 170/1.8=86...(18) HE22 GLN 59 + HB2 PRO 58 OK 63 98 65 99 2.7-6.6 856/2132=48, 164/3.9=37...(15) QD PHE 92 + HB2 PRO 58 OK 23 95 25 99 4.4-6.7 2.2/156=62, 3.8/168=61...(14) HE22 GLN 59 - HB2 PRO 358 far 0 98 0 - 5.5-13.5 QD PHE 92 - HB2 PRO 358 far 0 95 0 - 7.3-12.2 HZ PHE 92 - HB2 PRO 358 far 0 95 0 - 8.4-11.2 HE22 GLN 107 - HB2 PRO 58 far 0 100 0 - 9.1-12.0 Violated in 0 structures by 0.00 A. Peak 2170 from c13no.peaks (7.06, 2.39, 33.13 ppm; 4.87 A): 1 out of 4 assignments used, quality = 0.94: QE PHE 92 + HB2 PRO 58 OK 94 97 98 100 2.0-4.6 2.2/168=96, 156=82...(25) HD2 HIS 51 - HB2 PRO 358 far 4 76 5 - 3.9-15.5 QE PHE 92 - HB2 PRO 358 far 0 97 0 - 7.0-10.2 HD2 HIS 51 - HB2 PRO 58 far 0 76 0 - 7.7-11.6 Violated in 1 structures by 0.04 A. Peak 2171 from c13no.peaks (7.90, 2.39, 33.13 ppm; 5.50 A increased from 5.29 A): 1 out of 1 assignment used, quality = 0.92: H VAL 119 + HB2 PRO 58 OK 92 100 93 100 3.6-6.7 1312/2133=82...(8) Violated in 11 structures by 0.19 A. Peak 2172 from c13no.peaks (8.49, 2.39, 33.13 ppm; 4.89 A): 2 out of 6 assignments used, quality = 1.00: H GLN 59 + HB2 PRO 58 OK 100 100 100 100 2.1-4.6 3.9=100 H ALA 116 + HB2 PRO 58 OK 26 93 28 100 4.2-7.5 3.0/8259=77, 2.9/2132=75...(16) H GLN 59 - HB2 PRO 358 far 5 100 5 - 4.2-12.9 H GLN 101 - HB2 PRO 58 far 0 100 0 - 5.9-9.6 H GLN 101 - HB2 PRO 358 far 0 100 0 - 8.2-19.0 H ALA 116 - HB2 PRO 358 far 0 93 0 - 8.9-14.8 Violated in 0 structures by 0.00 A. Peak 2173 from c13no.peaks (6.56, 2.07, 33.13 ppm; 5.47 A): 1 out of 2 assignments used, quality = 0.92: QE TYR 52 + HB3 PRO 58 OK 92 92 100 100 2.4-4.6 46/2.3=92, 230/1.8=92...(15) QE TYR 52 - HB3 PRO 358 poor 18 92 25 76 4.2-8.5 ~2161=22, 2160/3.0=22...(9) Violated in 0 structures by 0.00 A. Peak 2174 from c13no.peaks (6.91, 2.07, 33.13 ppm; 4.20 A): 3 out of 10 assignments used, quality = 0.99: HZ PHE 92 + HB3 PRO 58 OK 87 87 100 100 1.0-3.7 170=80, 168/1.8=78...(20) HE22 GLN 59 + HB3 PRO 58 OK 84 100 85 99 2.4-5.2 856/2138=58, 164/3.9=39...(16) QD PHE 92 + HB3 PRO 58 OK 34 99 35 99 3.6-6.1 3.8/170=55, 2.2/2175=52...(17) H LEU 96 - HB3 PRO 358 poor 19 71 28 - 2.9-14.8 H LEU 96 - HB3 PRO 58 far 7 71 10 - 4.1-9.4 HE22 GLN 59 - HB3 PRO 358 far 2 100 3 - 4.3-13.0 QD PHE 92 - HB3 PRO 358 far 0 99 0 - 5.7-11.7 HZ PHE 92 - HB3 PRO 358 far 0 87 0 - 6.9-11.0 H PHE 50 - HB3 PRO 358 far 0 92 0 - 8.9-17.1 HE22 GLN 107 - HB3 PRO 58 far 0 97 0 - 9.5-11.8 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 4 assignments used, quality = 0.99: QE PHE 92 + HB3 PRO 58 OK 99 99 100 100 1.8-4.1 2.2/170=90, 110/2.3=85...(23) HD2 HIS 51 - HB3 PRO 358 far 9 87 10 - 3.3-14.3 QE PHE 92 - HB3 PRO 358 far 2 99 3 - 5.4-10.0 HD2 HIS 51 - HB3 PRO 58 far 0 87 0 - 8.1-11.9 Violated in 0 structures by 0.00 A. Peak 2176 from c13no.peaks (8.50, 2.07, 33.13 ppm; 4.32 A): 2 out of 6 assignments used, quality = 0.97: H GLN 59 + HB3 PRO 58 OK 96 96 100 100 2.4-4.1 3.9=100 H ALA 116 + HB3 PRO 58 OK 32 100 33 100 4.2-6.2 2.9/2138=74, 3.0/8252=72...(15) H GLN 59 - HB3 PRO 358 far 5 96 5 - 3.2-12.3 H GLN 101 - HB3 PRO 58 far 0 100 0 - 6.2-10.1 H GLN 101 - HB3 PRO 358 far 0 100 0 - 7.8-17.7 H ALA 116 - HB3 PRO 358 far 0 100 0 - 9.9-14.9 Violated in 0 structures by 0.00 A. Peak 2177 from c13no.peaks (8.43, 2.27, 27.95 ppm; 4.57 A): 0 out of 7 assignments used, quality = 0.00: H GLU 54 - HG2 PRO 358 far 7 96 8 - 3.2-12.7 H ALA 55 - HG2 PRO 358 far 2 64 3 - 4.7-15.0 H GLU 53 - HG2 PRO 358 far 0 79 0 - 5.7-12.4 H ARG 44 - HG2 PRO 40 far 0 100 0 - 6.3-7.5 H GLU 53 - HG2 PRO 58 far 0 79 0 - 6.9-10.7 H GLU 54 - HG2 PRO 58 far 0 96 0 - 8.0-10.4 H ALA 55 - HG2 PRO 58 far 0 64 0 - 9.0-10.5 Violated in 20 structures by 1.88 A. Peak 2178 from c13no.peaks (8.50, 2.27, 27.95 ppm; 4.30 A): 1 out of 5 assignments used, quality = 0.97: H GLN 59 + HG2 PRO 58 OK 97 98 100 100 1.7-3.9 2166/1.8=77, 832/2.3=69...(9) H ALA 116 - HG2 PRO 58 far 7 97 8 - 4.6-6.8 H GLN 59 - HG2 PRO 358 far 5 98 5 - 3.6-13.3 H GLN 101 - HG2 PRO 358 far 0 99 0 - 5.7-19.5 H GLN 101 - HG2 PRO 58 far 0 99 0 - 7.8-11.2 Violated in 0 structures by 0.00 A. Peak 2179 from c13no.peaks (6.55, 2.27, 27.95 ppm; 5.41 A): 2 out of 2 assignments used, quality = 0.97: QE TYR 52 + HG2 PRO 58 OK 96 96 100 100 2.6-5.5 230/2.3=94, 46/3.8=86...(13) QE TYR 52 + HG2 PRO 358 OK 24 96 35 72 2.3-10.3 ~2161=25, 2160/2.3=23...(9) Violated in 0 structures by 0.00 A. Peak 2180 from c13no.peaks (6.56, 4.09, 50.28 ppm; 5.42 A): 2 out of 2 assignments used, quality = 0.94: QE TYR 52 + HD2 PRO 58 OK 92 92 100 100 1.6-4.6 46/3.6=84, 230/3.0=83...(11) QE TYR 52 + HD2 PRO 358 OK 31 92 43 78 1.8-9.6 ~2161=27, 2160/1.8=25...(12) 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 6 assignments used, quality = 0.78: H GLN 59 + HD2 PRO 58 OK 78 78 100 100 2.8-4.2 2164/1.8=72, 832=71...(9) H GLN 59 - HD2 PRO 358 far 8 78 10 - 4.0-12.2 H GLN 101 - HD2 PRO 358 far 0 92 0 - 6.2-18.4 H ALA 116 - HD2 PRO 58 far 0 99 0 - 7.3-9.4 H GLN 101 - HD2 PRO 58 far 0 92 0 - 7.6-11.5 H ALA 116 - HD2 PRO 358 far 0 99 0 - 9.8-17.4 Violated in 0 structures by 0.00 A. Peak 2182 from c13no.peaks (4.25, 3.83, 59.07 ppm; 4.57 A): 2 out of 10 assignments used, quality = 0.93: HA GLU 53 + HA GLU 54 OK 83 87 100 96 4.3-4.4 721/2.9=83, 3.3/2085=38...(7) HA ALA 55 + HA GLU 54 OK 60 63 100 96 4.5-4.9 3.6/813=53, 2117=47...(7) HA ALA 55 - HA GLU 354 far 9 63 15 - 2.3-15.1 HA THR 56 - HA GLU 354 far 5 100 5 - 4.6-13.6 HA ALA 117 - HA GLU 354 far 2 97 3 - 4.1-16.9 HA GLU 60 - HA GLU 354 far 2 63 3 - 4.8-15.8 HA THR 56 - HA GLU 54 far 0 100 0 - 6.0-6.7 HA GLU 53 - HA GLU 354 far 0 87 0 - 6.2-14.1 HA GLU 60 - HA GLU 54 far 0 63 0 - 7.1-12.2 HA ALA 117 - HA GLU 54 far 0 97 0 - 8.3-14.2 Violated in 0 structures by 0.00 A. Peak 2183 from c13no.peaks (6.54, 3.83, 59.07 ppm; 3.74 A): 1 out of 2 assignments used, quality = 0.97: QE TYR 52 + HA GLU 54 OK 97 100 100 97 1.6-4.1 2190/101=51, 2.2/2184=42...(11) QE TYR 52 - HA GLU 354 far 7 100 8 - 3.8-10.8 Violated in 2 structures by 0.03 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 = 1.00: QD TYR 52 + HA GLU 54 OK 100 100 100 100 3.7-5.0 2.2/2183=95, 2191/101=56...(14) QD TYR 52 - HA GLU 354 far 2 100 3 - 5.4-10.2 Violated in 1 structures by 0.01 A. Peak 2185 from c13no.peaks (7.62, 3.83, 59.07 ppm; 4.95 A): 1 out of 9 assignments used, quality = 1.00: H GLY 57 + HA GLU 54 OK 100 100 100 100 2.8-3.9 821=100, 826/4.5=55...(11) H GLY 57 - HA GLU 354 far 12 100 13 - 3.5-11.9 HE21 GLN 59 - HA GLU 354 far 2 100 3 - 5.4-13.4 HE21 GLN 59 - HA GLU 54 far 0 100 0 - 6.3-11.8 HE21 GLN 101 - HA GLU 54 far 0 100 0 - 7.8-13.5 H LEU 122 - HA GLU 54 far 0 63 0 - 8.6-12.3 HE21 GLN 101 - HA GLU 354 far 0 100 0 - 8.8-18.1 H LEU 122 - HA GLU 354 far 0 63 0 - 9.2-19.6 H ALA 95 - HA GLU 54 far 0 100 0 - 9.4-12.6 Violated in 0 structures by 0.00 A. Peak 2186 from c13no.peaks (7.71, 3.83, 59.07 ppm; 4.93 A): 1 out of 6 assignments used, quality = 0.99: H THR 56 + HA GLU 54 OK 99 99 100 100 3.5-4.3 813=99, 154/3.6=75...(8) H THR 56 - HA GLU 354 far 15 99 15 - 4.2-13.7 H ALA 63 - HA GLU 354 far 0 85 0 - 5.6-16.9 H HIS 51 - HA GLU 354 far 0 90 0 - 7.4-17.2 H ALA 63 - HA GLU 54 far 0 85 0 - 8.5-14.1 H HIS 51 - HA GLU 54 far 0 90 0 - 9.8-11.5 Violated in 0 structures by 0.00 A. Peak 2187 from c13no.peaks (8.43, 3.83, 59.07 ppm; 3.87 A): 2 out of 6 assignments used, quality = 0.99: H GLU 54 + HA GLU 54 OK 98 98 100 100 2.5-2.8 2.9=100 H ALA 55 + HA GLU 54 OK 63 63 100 100 2.7-3.5 3.6=100 H GLU 53 - HA GLU 54 far 2 83 3 - 4.3-5.8 H GLU 53 - HA GLU 354 far 0 83 0 - 4.5-14.7 H ALA 55 - HA GLU 354 far 0 63 0 - 4.7-15.0 H GLU 54 - HA GLU 354 far 0 98 0 - 5.5-13.6 Violated in 0 structures by 0.00 A. Peak 2188 from c13no.peaks (3.83, 2.26, 37.01 ppm; 3.19 A): 1 out of 20 assignments used, quality = 1.00: HA GLU 54 + QG GLU 54 OK 100 100 100 100 2.1-3.2 101=100, 2.9/1344=39...(8) HD2 PRO 97 - QG GLU 54 poor 14 95 33 46 3.1-7.3 40/2191=18, 3423/2190=13...(6) HD3 PRO 58 - QG GLU 354 far 9 90 10 - 2.0-12.7 QA GLY 128 - QG GLU 54 far 0 99 0 - 4.1-19.5 HA GLU 81 - HG3 GLU 114 far 0 99 0 - 4.2-14.0 HA GLU 54 - QG GLU 354 far 0 100 0 - 4.2-10.1 HD3 PRO 112 - HG3 GLU 114 far 0 69 0 - 4.4-6.9 HD3 PRO 98 - QG GLU 54 far 0 100 0 - 4.5-10.3 HD3 PRO 98 - QG GLU 354 far 0 100 0 - 4.5-15.2 HA2 GLY 110 - HG3 GLU 114 far 0 94 0 - 4.7-6.6 QA GLY 128 - QG GLU 354 far 0 99 0 - 5.1-23.7 HD2 PRO 97 - QG GLU 354 far 0 95 0 - 5.2-11.3 HA ARG 48 - HG3 GLU 414 far 0 99 0 - 5.5-26.6 HD3 PRO 58 - QG GLU 54 far 0 90 0 - 5.6-8.7 HD3 PRO 98 - HG3 GLU 414 far 0 99 0 - 5.9-29.6 HD2 PRO 126 - QG GLU 54 far 0 98 0 - 6.6-17.5 HD2 PRO 126 - HG3 GLU 414 far 0 97 0 - 7.0-34.7 HD2 PRO 97 - HG3 GLU 414 far 0 93 0 - 7.5-23.7 HD3 PRO 112 - QG GLU 354 far 0 71 0 - 8.8-22.2 HA GLU 81 - HG3 GLU 414 far 0 99 0 - 9.8-20.2 Violated in 1 structures by 0.00 A. Peak 2189 from c13no.peaks (2.02, 2.26, 37.01 ppm; 2.41 A): 1 out of 23 assignments used, quality = 1.00: QB GLU 54 + QG GLU 54 OK 100 100 100 100 2.0-2.1 2.1=100 HB2 GLU 113 - HG3 GLU 114 poor 7 98 28 26 2.5-4.1 3828/3864=16, 4.0/3866=11 HB3 PRO 97 - QG GLU 54 far 5 96 5 - 2.8-8.4 HB3 GLU 60 - QG GLU 354 far 4 87 5 - 1.8-15.6 HB2 GLU 81 - HG3 GLU 114 far 0 97 0 - 3.2-14.4 HB3 PRO 97 - QG GLU 354 far 0 96 0 - 3.3-12.8 QB GLU 54 - QG GLU 354 far 0 100 0 - 3.3-10.8 QB GLU 99 - QG GLU 54 far 0 76 0 - 3.4-8.8 HG LEU 93 - HG3 GLU 114 far 0 66 0 - 4.5-12.1 QB GLU 99 - HG3 GLU 414 far 0 74 0 - 4.6-25.9 HB3 PRO 97 - HG3 GLU 414 far 0 94 0 - 5.5-26.6 QB GLU 99 - QG GLU 354 far 0 76 0 - 5.9-15.1 HG LEU 93 - HG3 GLU 414 far 0 66 0 - 6.0-24.9 HB3 GLU 60 - QG GLU 54 far 0 87 0 - 7.0-11.6 HB2 ARG 103 - QG GLU 54 far 0 65 0 - 7.2-11.9 HB2 GLU 113 - QG GLU 354 far 0 99 0 - 8.3-21.1 QB GLN 82 - HG3 GLU 114 far 0 71 0 - 8.4-15.0 HB3 GLU 60 - HG3 GLU 414 far 0 85 0 - 8.9-20.6 QB GLU 54 - HG3 GLU 414 far 0 99 0 - 9.4-22.1 HG LEU 68 - QG GLU 354 far 0 89 0 - 9.8-23.5 HB2 ARG 103 - QG GLU 354 far 0 65 0 - 9.8-18.3 HB2 GLU 113 - HG3 GLU 414 far 0 98 0 - 9.9-18.9 HB2 GLU 81 - HG3 GLU 414 far 0 97 0 - 9.9-22.3 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 4 assignments used, quality = 0.98: QE TYR 52 + QG GLU 54 OK 98 100 100 98 1.9-4.0 2183/101=59, 2.2/2191=47...(11) QE TYR 52 - QG GLU 354 far 0 100 0 - 4.8-7.9 QE TYR 52 - HG3 GLU 414 far 0 99 0 - 7.1-17.5 QE TYR 52 - HG3 GLU 114 far 0 99 0 - 9.6-14.8 Violated in 2 structures by 0.02 A. Peak 2191 from c13no.peaks (6.83, 2.26, 37.01 ppm; 4.93 A increased from 4.38 A): 1 out of 3 assignments used, quality = 0.90: QD TYR 52 + QG GLU 54 OK 90 90 100 100 2.8-5.0 2.2/2190=93, 2184/101=57...(10) QD TYR 52 - QG GLU 354 far 5 90 5 - 4.5-9.5 QD TYR 52 - HG3 GLU 414 far 0 89 0 - 8.9-17.1 Violated in 3 structures by 0.03 A. Peak 2192 from c13no.peaks (8.43, 2.26, 37.01 ppm; 3.69 A): 2 out of 6 assignments used, quality = 0.96: H GLU 54 + QG GLU 54 OK 91 96 100 95 1.5-3.6 1344=82, 2.9/101=66...(5) H ALA 55 + QG GLU 54 OK 55 71 80 97 2.2-4.4 4.3=62, 3.6/101=56...(7) H GLU 53 - QG GLU 354 far 2 76 3 - 1.9-11.3 H ALA 55 - QG GLU 354 far 2 71 3 - 3.6-11.5 H GLU 53 - QG GLU 54 far 0 76 0 - 4.7-6.0 H GLU 54 - QG GLU 354 far 0 96 0 - 5.4-11.0 Violated in 0 structures by 0.00 A. Peak 2193 from c13no.peaks (6.55, 2.02, 30.20 ppm; 4.99 A): 1 out of 2 assignments used, quality = 0.97: QE TYR 52 + QB GLU 54 OK 97 99 98 100 3.1-5.5 2190/2.1=92, 2183/2.5=92...(8) QE TYR 52 - QB GLU 354 far 10 99 10 - 4.6-9.3 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 6 assignments used, quality = 0.99: H GLU 54 + QB GLU 54 OK 96 96 100 100 2.1-2.8 3.3=100 H ALA 55 + QB GLU 54 OK 66 71 100 94 2.6-3.6 4.0=78, 3.0/2115=43...(5) H GLU 53 - QB GLU 354 far 4 76 5 - 2.8-12.8 H ALA 55 - QB GLU 354 far 4 71 5 - 3.5-12.8 H GLU 54 - QB GLU 354 far 0 96 0 - 4.7-11.9 H GLU 53 - QB GLU 54 far 0 76 0 - 5.1-6.4 Violated in 0 structures by 0.00 A. Peak 2195 from c13no.peaks (0.29, 3.96, 60.16 ppm; 5.50 A increased from 4.69 A): 2 out of 6 assignments used, quality = 1.00: QD2 LEU 62 + HA GLN 59 OK 100 100 100 100 3.6-5.3 3.1/2198=92, 2.1/2196=88...(19) QD2 LEU 62 + HA GLN 359 OK 42 100 53 80 3.8-8.9 8216/111=30, 2267/3.7=18...(13) HB3 ARG 44 - HA ARG 46 far 0 57 0 - 7.7-8.2 QD1 LEU 73 - HA ARG 346 far 0 54 0 - 7.8-26.6 QD2 LEU 62 - HA ARG 346 far 0 57 0 - 7.9-17.5 QD1 LEU 73 - HA ARG 46 far 0 54 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 2196 from c13no.peaks (0.49, 3.96, 60.16 ppm; 4.02 A): 1 out of 2 assignments used, quality = 0.99: QD1 LEU 62 + HA GLN 59 OK 99 99 100 100 1.6-4.0 3.1/2198=61, 2290=58...(20) QD1 LEU 62 - HA GLN 359 poor 12 99 23 55 2.1-7.4 2.1/2195=11, 8306/117=8...(14) Violated in 0 structures by 0.00 A. Peak 2197 from c13no.peaks (1.28, 3.96, 60.16 ppm; 4.20 A increased from 3.95 A): 1 out of 8 assignments used, quality = 0.60: QB ALA 116 + HA GLN 59 OK 60 60 100 99 1.6-4.2 2206/3.8=50...(15) QG2 THR 56 - HA GLN 59 far 7 99 8 - 4.5-7.2 QG2 THR 56 - HA GLN 359 far 5 99 5 - 4.7-10.5 QB ALA 116 - HA GLN 359 far 3 60 5 - 2.8-10.4 HG3 GLN 91 - HA GLN 359 far 0 100 0 - 6.0-17.7 HG3 GLN 91 - HA ARG 46 far 0 58 0 - 7.3-11.1 QG2 THR 56 - HA ARG 346 far 0 56 0 - 8.7-20.0 HG3 GLN 91 - HA GLN 59 far 0 100 0 - 9.1-13.2 Violated in 1 structures by 0.00 A. Peak 2198 from c13no.peaks (1.76, 3.96, 60.16 ppm; 3.84 A): 1 out of 17 assignments used, quality = 0.93: HB2 LEU 62 + HA GLN 59 OK 93 99 95 99 2.7-3.8 1874=57, 883/877=57...(13) HB2 LEU 62 - HA GLN 359 far 10 99 10 - 2.2-10.7 HB2 LEU 45 - HA ARG 46 far 7 57 13 - 4.3-5.0 QB ARG 48 - HA ARG 46 far 2 37 5 - 4.2-6.3 HG LEU 89 - HA ARG 346 far 0 29 0 - 4.6-29.9 HB2 LEU 86 - HA ARG 346 far 0 57 0 - 5.2-32.7 QB LEU 84 - HA ARG 346 far 0 57 0 - 6.5-24.5 HG3 ARG 123 - HA GLN 59 far 0 99 0 - 8.2-12.7 QD LYS 80 - HA ARG 346 far 0 44 0 - 8.4-25.5 HG3 PRO 109 - HA GLN 59 far 0 97 0 - 8.5-12.4 QE MET 83 - HA ARG 346 far 0 49 0 - 8.8-28.0 QB ARG 48 - HA GLN 359 far 0 76 0 - 9.3-20.6 QD LYS 80 - HA GLN 359 far 0 87 0 - 9.4-18.6 QB LEU 84 - HA GLN 59 far 0 100 0 - 9.4-12.0 HG LEU 89 - HA GLN 59 far 0 63 0 - 9.5-12.9 HG3 ARG 123 - HA GLN 359 far 0 99 0 - 9.7-18.3 QB LEU 84 - HA GLN 359 far 0 100 0 - 9.8-16.3 Violated in 9 structures by 0.20 A. Peak 2199 from c13no.peaks (3.25, 3.96, 60.16 ppm; 4.64 A): 1 out of 8 assignments used, quality = 0.57: QD ARG 46 + HA ARG 46 OK 57 57 100 100 1.8-3.7 4.4=100 HD3 PRO 97 - HA GLN 359 far 5 95 5 - 4.4-18.2 HB2 PHE 47 - HA ARG 46 far 0 36 0 - 5.8-6.3 HB2 PHE 50 - HA GLN 359 far 0 97 0 - 5.8-17.2 HB2 PHE 50 - HA ARG 46 far 0 53 0 - 6.0-8.8 HD3 PRO 97 - HA GLN 59 far 0 95 0 - 7.3-11.9 HB2 PHE 50 - HA GLN 59 far 0 97 0 - 9.4-11.9 QD ARG 103 - HA GLN 59 far 0 100 0 - 9.5-16.3 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 0 100 0 - 3.9-10.8 HG2 GLU 113 - QB GLN 59 far 0 83 0 - 4.0-9.9 HG2 GLU 113 - QB GLN 359 far 0 83 0 - 6.8-13.4 QG GLN 107 - QB GLN 59 far 0 99 0 - 8.0-13.7 QB GLU 90 - QB GLN 359 far 0 68 0 - 8.8-18.2 QG GLN 107 - QB GLN 359 far 0 99 0 - 9.1-20.3 HG2 GLU 81 - QB GLN 59 far 0 63 0 - 9.1-16.8 Violated in 0 structures by 0.00 A. Peak 2201 from c13no.peaks (2.11, 2.50, 34.10 ppm; 2.88 A): 1 out of 19 assignments used, quality = 1.00: QB GLN 59 + HG2 GLN 59 OK 100 100 100 100 2.1-2.4 2.5=100 QB GLN 59 - HG2 GLN 359 far 2 100 3 - 3.0-10.3 HB2 GLU 60 - HG2 GLN 359 far 2 92 3 - 2.8-12.2 HG3 PRO 97 - HG2 GLN 359 far 0 97 0 - 3.6-21.3 HB2 PRO 112 - HG2 GLN 59 far 0 95 0 - 4.2-10.8 HB2 PRO 112 - HG2 GLN 359 far 0 95 0 - 4.2-15.4 HB2 GLU 60 - HG2 GLN 59 far 0 92 0 - 4.6-7.6 QB GLU 114 - HG2 GLN 59 far 0 100 0 - 6.4-12.8 HG2 PRO 109 - HG2 GLN 359 far 0 100 0 - 7.1-24.1 HB2 LEU 118 - HG2 GLN 59 far 0 97 0 - 7.8-14.3 HB2 LEU 118 - HG2 GLN 359 far 0 97 0 - 8.1-22.6 HG2 PRO 109 - HG2 GLN 59 far 0 100 0 - 8.4-14.8 QB GLU 67 - HG2 GLN 359 far 0 97 0 - 8.5-17.6 QB GLN 105 - HG2 GLN 359 far 0 90 0 - 9.0-25.8 QB GLU 114 - HG2 GLN 359 far 0 100 0 - 9.0-20.5 QG GLU 90 - HG2 GLN 359 far 0 60 0 - 9.3-23.1 QB GLU 67 - HG2 GLN 59 far 0 97 0 - 9.4-14.1 HG3 PRO 98 - HG2 GLN 359 far 0 98 0 - 9.5-27.8 HG3 PRO 97 - HG2 GLN 59 far 0 97 0 - 10.0-15.2 Violated in 0 structures by 0.00 A. Peak 2202 from c13no.peaks (2.11, 2.45, 34.10 ppm; 2.77 A): 1 out of 16 assignments used, quality = 1.00: QB GLN 59 + HG3 GLN 59 OK 100 100 100 100 2.1-2.5 2.5=100 HB2 GLU 60 - HG3 GLN 359 far 5 92 5 - 1.8-12.5 HB2 GLU 60 - HG3 GLN 59 far 0 92 0 - 3.8-7.8 QB GLN 59 - HG3 GLN 359 far 0 100 0 - 3.9-10.8 HB2 PRO 112 - HG3 GLN 359 far 0 95 0 - 4.5-13.9 HB2 PRO 112 - HG3 GLN 59 far 0 95 0 - 4.6-9.8 HG3 PRO 97 - HG3 GLN 359 far 0 97 0 - 4.6-19.7 QB GLU 114 - HG3 GLN 59 far 0 100 0 - 6.2-12.3 HB2 LEU 118 - HG3 GLN 59 far 0 97 0 - 7.2-13.0 HG2 PRO 109 - HG3 GLN 359 far 0 100 0 - 7.8-22.5 QB GLU 67 - HG3 GLN 359 far 0 97 0 - 8.0-16.7 HG2 PRO 109 - HG3 GLN 59 far 0 100 0 - 8.6-14.2 QB GLU 114 - HG3 GLN 359 far 0 100 0 - 9.0-19.2 HB2 LEU 118 - HG3 GLN 359 far 0 97 0 - 9.0-20.9 QB GLU 67 - HG3 GLN 59 far 0 97 0 - 9.0-13.6 QG GLU 90 - HG3 GLN 359 far 0 60 0 - 9.5-21.9 Violated in 0 structures by 0.00 A. Peak 2203 from c13no.peaks (3.96, 2.45, 34.10 ppm; 3.63 A increased from 3.42 A): 1 out of 10 assignments used, quality = 1.00: HA GLN 59 + HG3 GLN 59 OK 100 100 100 100 2.0-3.7 1316=100, 2.9/2219=43...(9) HA GLN 59 - HG3 GLN 359 far 10 100 10 - 1.9-10.0 HA PRO 112 - HG3 GLN 359 far 0 85 0 - 4.7-16.0 HA PRO 112 - HG3 GLN 59 far 0 85 0 - 5.7-10.4 HA ALA 115 - HG3 GLN 59 far 0 73 0 - 6.6-11.8 HA GLN 91 - HG3 GLN 359 far 0 98 0 - 6.9-21.0 HA LEU 89 - HG3 GLN 359 far 0 71 0 - 6.9-18.3 HA ALA 115 - HG3 GLN 359 far 0 73 0 - 7.4-20.2 QA GLY 121 - HG3 GLN 59 far 0 90 0 - 7.5-12.2 HA LEU 89 - HG3 GLN 59 far 0 71 0 - 8.9-12.9 Violated in 1 structures by 0.00 A. Peak 2204 from c13no.peaks (3.96, 2.50, 34.10 ppm; 4.23 A increased from 3.56 A): 1 out of 14 assignments used, quality = 0.97: HA GLN 59 + HG2 GLN 59 OK 97 97 100 100 2.1-4.1 3.8=100 HA PHE 92 - HG2 GLN 359 poor 18 65 28 - 2.9-18.6 HA GLN 59 - HG2 GLN 359 far 12 97 13 - 2.7-11.4 HA PRO 112 - HG2 GLN 359 far 2 93 3 - 4.3-17.6 HA PRO 112 - HG2 GLN 59 far 2 93 3 - 4.3-11.7 HA ALA 115 - HG2 GLN 59 far 0 60 0 - 6.4-12.7 HA PHE 92 - HG2 GLN 59 far 0 65 0 - 6.9-12.2 HA ALA 115 - HG2 GLN 359 far 0 60 0 - 7.0-21.8 HA LEU 89 - HG2 GLN 359 far 0 57 0 - 7.1-19.7 HA GLN 91 - HG2 GLN 359 far 0 100 0 - 7.5-22.4 QA GLY 121 - HG2 GLN 59 far 0 97 0 - 7.5-13.6 HA LEU 89 - HG2 GLN 59 far 0 57 0 - 8.6-13.7 HA GLN 105 - HG2 GLN 359 far 0 99 0 - 8.8-27.4 HB3 SER 111 - HG2 GLN 59 far 0 63 0 - 9.2-15.4 Violated in 0 structures by 0.00 A. Peak 2205 from c13no.peaks (1.27, 2.45, 34.10 ppm; 4.77 A increased from 4.01 A): 1 out of 5 assignments used, quality = 0.81: QB ALA 116 + HG3 GLN 59 OK 81 85 95 100 1.8-4.8 2206/1.8=93, 856/3.5=72...(9) QG2 THR 56 - HG3 GLN 59 far 13 89 15 - 1.9-8.4 QB ALA 116 - HG3 GLN 359 far 8 85 10 - 3.2-11.8 QG2 THR 56 - HG3 GLN 359 far 4 89 5 - 2.0-10.2 HG3 GLN 91 - HG3 GLN 359 far 0 95 0 - 5.7-19.3 Violated in 6 structures by 0.11 A. Peak 2206 from c13no.peaks (1.27, 2.50, 34.10 ppm; 4.09 A): 1 out of 5 assignments used, quality = 0.50: QB ALA 116 + HG2 GLN 59 OK 50 85 60 99 1.6-5.6 1622/1.8=75, 856/3.5=56...(7) QB ALA 116 - HG2 GLN 359 far 15 85 18 - 2.7-13.2 QG2 THR 56 - HG2 GLN 359 far 4 89 5 - 1.7-10.2 QG2 THR 56 - HG2 GLN 59 far 4 89 5 - 1.9-8.3 HG3 GLN 91 - HG2 GLN 359 far 0 95 0 - 5.5-20.6 Violated in 17 structures by 1.00 A. Peak 2207 from c13no.peaks (0.51, 2.45, 34.10 ppm; 5.50 A increased from 4.65 A): 2 out of 2 assignments used, quality = 0.70: QD1 LEU 62 + HG3 GLN 59 OK 61 68 90 99 2.1-5.3 2208/1.8=58, 852/3.5=55...(10) QD1 LEU 62 + HG3 GLN 359 OK 25 68 53 68 1.5-8.7 2208/1.8=24, ~2267=18...(9) Violated in 0 structures by 0.00 A. Peak 2208 from c13no.peaks (0.51, 2.50, 34.10 ppm; 5.50 A increased from 4.82 A): 2 out of 2 assignments used, quality = 0.68: QD1 LEU 62 + HG2 GLN 59 OK 57 68 85 99 2.8-6.0 2207/1.8=58, 852/3.5=55...(10) QD1 LEU 62 + HG2 GLN 359 OK 24 68 50 71 1.8-9.9 2207/1.8=24, 2.1/2267=22...(10) Violated in 1 structures by 0.02 A. Peak 2209 from c13no.peaks (8.49, 3.96, 60.16 ppm; 3.76 A): 1 out of 8 assignments used, quality = 1.00: H GLN 59 + HA GLN 59 OK 100 100 100 100 2.6-2.9 2.9=100 H ALA 116 - HA GLN 59 far 12 96 13 - 3.8-7.5 H GLN 59 - HA GLN 359 far 10 100 10 - 2.7-11.6 H LEU 89 - HA ARG 346 far 0 49 0 - 5.8-27.3 H ALA 116 - HA GLN 359 far 0 96 0 - 6.1-15.1 H LEU 68 - HA ARG 46 far 0 43 0 - 7.5-10.0 H GLN 101 - HA GLN 359 far 0 100 0 - 7.8-21.2 H LEU 89 - HA GLN 59 far 0 93 0 - 8.7-11.6 Violated in 0 structures by 0.00 A. Peak 2210 from c13no.peaks (8.57, 3.96, 60.16 ppm; 4.04 A): 1 out of 3 assignments used, quality = 0.99: H GLU 60 + HA GLN 59 OK 99 99 100 100 3.3-3.6 3.6=100 H GLU 60 - HA GLN 359 far 5 99 5 - 1.4-12.1 H CYS 69 - HA ARG 46 far 0 47 0 - 8.8-10.4 Violated in 0 structures by 0.00 A. Peak 2211 from c13no.peaks (8.50, 2.11, 27.41 ppm; 3.41 A): 1 out of 9 assignments used, quality = 0.97: H GLN 59 + QB GLN 59 OK 97 97 100 100 2.1-2.9 3.3=100 H GLN 59 - QB GLN 359 far 12 97 13 - 1.7-9.7 H ALA 116 - QB GLN 59 far 2 99 3 - 3.8-8.7 H ALA 116 - QB GLN 359 far 0 99 0 - 4.6-15.6 H GLN 101 - QB GLN 359 far 0 100 0 - 5.7-20.7 H LEU 68 - QB GLN 359 far 0 95 0 - 8.1-17.3 H LEU 89 - QB GLN 359 far 0 99 0 - 8.2-16.5 H LEU 89 - QB GLN 59 far 0 99 0 - 9.3-12.5 H LEU 68 - QB GLN 59 far 0 95 0 - 9.8-12.7 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 4 assignments used, quality = 0.87: H GLU 60 + QB GLN 59 OK 87 100 100 87 1.8-3.3 4.0=66, 4.7/837=34...(5) H GLU 60 - QB GLN 359 far 10 100 10 - 1.8-10.6 H GLN 105 - QB GLN 359 far 0 100 0 - 8.3-23.0 H CYS 69 - QB GLN 359 far 0 97 0 - 9.4-17.8 Violated in 0 structures by 0.00 A. Peak 2213 from c13no.peaks (7.78, 2.11, 27.41 ppm; 5.02 A): 2 out of 8 assignments used, quality = 0.98: H ALA 61 + QB GLN 59 OK 98 98 100 100 4.0-5.1 174/2212=85, 178/897=69...(7) H ALA 117 + QB GLN 59 OK 34 83 45 93 2.2-9.3 1292=75, 1659/8137=62...(5) H ALA 61 - QB GLN 359 lone 6 98 45 14 2.1-9.6 ~1672=5, ~1604=4, 177/2214=4 H GLY 94 - QB GLN 359 far 2 100 3 - 5.5-19.3 H ALA 117 - QB GLN 359 far 2 83 3 - 5.4-15.8 H ARG 123 - QB GLN 359 far 0 73 0 - 8.1-19.8 H ARG 123 - QB GLN 59 far 0 73 0 - 8.3-12.8 H GLY 94 - QB GLN 59 far 0 100 0 - 9.7-13.4 Violated in 0 structures by 0.00 A. Peak 2214 from c13no.peaks (8.12, 2.11, 27.41 ppm; 5.01 A): 1 out of 6 assignments used, quality = 1.00: H LEU 62 + QB GLN 59 OK 100 100 100 100 3.4-5.2 877/2.5=94, 176/897=79...(10) H GLN 64 - QB GLN 59 far 17 100 18 - 4.4-8.0 H LEU 93 - QB GLN 359 far 12 98 13 - 5.1-18.2 H LEU 62 - QB GLN 359 lone 7 100 43 16 2.5-9.5 889/2275=7, 881=3...(5) H GLN 64 - QB GLN 359 far 2 100 3 - 3.9-13.0 H LEU 93 - QB GLN 59 far 0 98 0 - 8.3-11.6 Violated in 3 structures by 0.02 A. Peak 2215 from c13no.peaks (8.12, 3.96, 60.16 ppm; 4.05 A): 1 out of 8 assignments used, quality = 1.00: H LEU 62 + HA GLN 59 OK 100 100 100 100 2.8-3.7 877=97, 883/2198=61...(14) H LEU 62 - HA GLN 359 far 7 100 8 - 4.3-10.0 H LEU 45 - HA ARG 46 far 0 55 0 - 5.0-5.3 H GLN 64 - HA GLN 59 far 0 97 0 - 5.0-8.0 H LEU 93 - HA GLN 359 far 0 92 0 - 5.3-18.4 H GLN 64 - HA GLN 359 far 0 97 0 - 6.3-13.6 H LEU 93 - HA GLN 59 far 0 92 0 - 6.7-10.5 H GLN 64 - HA ARG 346 far 0 53 0 - 9.0-24.1 Violated in 0 structures by 0.00 A. Peak 2216 from c13no.peaks (7.74, 3.96, 60.16 ppm; 5.50 A increased from 4.50 A): 2 out of 11 assignments used, quality = 0.92: H ALA 63 + HA GLN 59 OK 86 90 95 100 2.4-5.7 897/2.5=86, 176/877=86...(7) H ALA 117 + HA GLN 59 OK 40 90 45 100 3.6-8.7 1292/2.5=86, 3.7/2197=82...(6) H ALA 63 - HA GLN 359 far 7 90 8 - 3.7-12.3 H HIS 51 - HA GLN 359 far 6 85 8 - 5.5-15.9 H GLU 90 - HA ARG 346 far 0 58 0 - 6.8-28.1 H ALA 117 - HA GLN 359 far 0 90 0 - 7.0-15.3 H HIS 51 - HA ARG 46 far 0 43 0 - 7.1-10.1 H THR 56 - HA GLN 359 far 0 63 0 - 7.5-12.2 H HIS 51 - HA GLN 59 far 0 85 0 - 8.0-11.3 H THR 56 - HA GLN 59 far 0 63 0 - 8.0-10.5 H GLU 90 - HA GLN 359 far 0 100 0 - 9.2-19.2 Violated in 5 structures by 0.07 A. Peak 2217 from c13no.peaks (6.90, 2.45, 34.10 ppm; 4.59 A): 1 out of 7 assignments used, quality = 0.98: HE22 GLN 59 + HG3 GLN 59 OK 98 98 100 100 2.1-3.6 3.5=100 HZ PHE 92 - HG3 GLN 59 poor 16 95 28 60 3.3-6.9 176/2205=50, 117/3.8=12...(4) QD PHE 92 - HG3 GLN 59 far 7 95 8 - 4.8-8.5 QD PHE 92 - HG3 GLN 359 lone 6 95 45 14 1.9-14.4 2308/8211=6, 152/2.5=3...(4) HE22 GLN 59 - HG3 GLN 359 far 5 98 5 - 3.0-11.6 HZ PHE 92 - HG3 GLN 359 lone 1 95 35 4 3.3-13.9 ~159=2, 2301/2207=2 H PHE 50 - HG3 GLN 359 far 0 97 0 - 8.6-19.9 Violated in 0 structures by 0.00 A. Peak 2218 from c13no.peaks (7.63, 2.45, 34.10 ppm; 4.24 A increased from 3.99 A): 1 out of 11 assignments used, quality = 0.95: HE21 GLN 59 + HG3 GLN 59 OK 95 95 100 100 2.1-3.9 3.5=100 HE21 GLN 101 - HG3 GLN 359 far 10 97 10 - 4.4-21.0 HE21 GLN 64 - HG3 GLN 359 far 6 81 8 - 3.3-14.7 HE21 GLN 59 - HG3 GLN 359 far 2 95 3 - 4.0-11.9 H GLY 57 - HG3 GLN 59 far 2 92 3 - 4.7-9.9 H GLY 57 - HG3 GLN 359 far 2 92 3 - 4.7-11.4 H ALA 95 - HG3 GLN 359 lone 1 89 28 3 2.9-19.9 ~8163=2 HE21 GLN 64 - HG3 GLN 59 far 0 81 0 - 6.2-10.6 H LEU 122 - HG3 GLN 59 far 0 93 0 - 8.0-13.1 H ALA 95 - HG3 GLN 59 far 0 89 0 - 9.3-14.2 H LEU 122 - HG3 GLN 359 far 0 93 0 - 9.5-20.4 Violated in 0 structures by 0.00 A. Peak 2219 from c13no.peaks (8.51, 2.45, 34.10 ppm; 4.42 A increased from 3.72 A): 1 out of 7 assignments used, quality = 0.78: H GLN 59 + HG3 GLN 59 OK 78 78 100 100 1.3-4.3 2223/1.8=80, 2.9/1316=78...(8) H ALA 116 - HG3 GLN 59 far 15 99 15 - 4.2-8.6 H GLN 59 - HG3 GLN 359 far 8 78 10 - 2.9-10.0 H ALA 116 - HG3 GLN 359 far 0 99 0 - 5.7-16.9 H GLN 101 - HG3 GLN 359 far 0 92 0 - 6.0-22.0 H LEU 89 - HG3 GLN 359 far 0 100 0 - 8.7-19.1 H LEU 68 - HG3 GLN 359 far 0 100 0 - 9.2-17.4 Violated in 3 structures by 0.02 A. Peak 2220 from c13no.peaks (8.60, 2.45, 34.10 ppm; 5.17 A increased from 4.14 A): 1 out of 3 assignments used, quality = 0.87: H GLU 60 + HG3 GLN 59 OK 87 87 100 100 1.7-5.5 4.9=100 H GLU 60 - HG3 GLN 359 far 13 87 15 - 2.8-11.6 H GLN 105 - HG3 GLN 359 far 0 85 0 - 9.7-24.8 Violated in 2 structures by 0.03 A. Peak 2221 from c13no.peaks (6.90, 2.50, 34.10 ppm; 4.48 A): 1 out of 8 assignments used, quality = 0.98: HE22 GLN 59 + HG2 GLN 59 OK 98 98 100 100 2.1-4.1 3.5=100 HZ PHE 92 - HG2 GLN 59 far 9 95 10 - 1.6-7.5 QD PHE 92 - HG2 GLN 359 lone 8 95 45 19 1.6-15.8 2308/2267=9, 152/2.5=3...(5) HE22 GLN 59 - HG2 GLN 359 far 5 98 5 - 3.9-13.2 QD PHE 92 - HG2 GLN 59 far 5 95 5 - 4.3-9.1 HZ PHE 92 - HG2 GLN 359 lone 1 95 35 4 2.0-15.6 ~159=2, 2301/2208=2 H PHE 50 - HG2 GLN 359 far 0 97 0 - 8.7-21.1 HE22 GLN 107 - HG2 GLN 359 far 0 100 0 - 9.9-26.3 Violated in 0 structures by 0.00 A. Peak 2222 from c13no.peaks (7.63, 2.50, 34.10 ppm; 4.20 A increased from 3.96 A): 1 out of 12 assignments used, quality = 0.95: HE21 GLN 59 + HG2 GLN 59 OK 95 95 100 100 2.1-4.1 3.5=100 H ALA 95 - HG2 GLN 359 far 7 89 8 - 4.1-21.4 HE21 GLN 64 - HG2 GLN 359 far 4 81 5 - 4.4-15.7 H GLY 57 - HG2 GLN 359 far 2 92 3 - 3.0-12.2 HE21 GLN 59 - HG2 GLN 359 far 0 95 0 - 5.0-12.5 HE21 GLN 101 - HG2 GLN 359 far 0 97 0 - 5.4-22.6 H GLY 57 - HG2 GLN 59 far 0 92 0 - 5.8-9.8 HE21 GLN 64 - HG2 GLN 59 far 0 81 0 - 6.5-9.9 H ALA 95 - HG2 GLN 59 far 0 89 0 - 8.6-14.7 H LEU 122 - HG2 GLN 59 far 0 93 0 - 8.8-14.8 HE21 GLN 101 - HG2 GLN 59 far 0 97 0 - 9.3-16.0 H LEU 122 - HG2 GLN 359 far 0 93 0 - 9.7-22.1 Violated in 0 structures by 0.00 A. Peak 2223 from c13no.peaks (8.52, 2.50, 34.10 ppm; 4.27 A increased from 3.80 A): 1 out of 6 assignments used, quality = 0.63: H GLN 59 + HG2 GLN 59 OK 63 63 100 100 1.3-4.3 2219/1.8=72, 4.9=66...(9) H ALA 116 - HG2 GLN 59 poor 19 96 20 - 3.8-9.3 H GLN 59 - HG2 GLN 359 far 8 63 13 - 4.1-11.3 H ALA 116 - HG2 GLN 359 far 2 96 3 - 4.8-18.5 H GLN 101 - HG2 GLN 359 far 0 81 0 - 5.0-23.7 H LEU 89 - HG2 GLN 359 far 0 97 0 - 9.1-20.3 Violated in 3 structures by 0.03 A. Peak 2224 from c13no.peaks (8.60, 2.50, 34.10 ppm; 5.11 A increased from 4.31 A): 1 out of 5 assignments used, quality = 0.73: H GLU 60 + HG2 GLN 59 OK 73 73 100 100 2.8-5.0 4.9=100 H GLU 60 - HG2 GLN 359 far 7 73 10 - 2.8-11.3 H LEU 65 - HG2 GLN 359 far 0 68 0 - 5.9-14.4 H LEU 65 - HG2 GLN 59 far 0 68 0 - 7.7-11.7 H GLN 105 - HG2 GLN 359 far 0 71 0 - 8.1-26.5 Violated in 6 structures by 0.05 A. Peak 2225 from c13no.peaks (1.56, 4.22, 59.32 ppm; 3.67 A increased from 3.27 A): 1 out of 8 assignments used, quality = 0.72: QB ALA 63 + HA GLU 60 OK 72 97 98 75 1.9-4.1 900/389=46, 863/3.0=44...(4) QB ALA 63 - HA GLU 360 far 5 97 5 - 3.2-10.8 QB ALA 63 - HA GLU 67 far 0 86 0 - 5.7-7.6 QG ARG 74 - HA GLU 67 far 0 54 0 - 6.5-9.0 HG12 ILE 100 - HA GLU 360 far 0 87 0 - 7.9-20.7 HB2 LEU 96 - HA GLU 360 far 0 92 0 - 8.1-19.4 QB ALA 63 - HA GLU 367 far 0 86 0 - 8.2-16.5 Violated in 3 structures by 0.04 A. Peak 2226 from c13no.peaks (4.23, 2.35, 36.69 ppm; 4.29 A increased from 3.43 A): 2 out of 19 assignments used, quality = 0.98: HA GLU 60 + HG3 GLU 60 OK 98 98 100 100 2.8-4.1 4.2=100 HA THR 56 + HG3 GLU 60 OK 20 81 25 100 4.0-5.8 3.2/2229=67, 3.0/2105=53...(17) HA GLU 53 - HG3 GLU 60 poor 20 100 20 - 3.4-9.5 HA2 GLY 57 - HG3 GLU 60 far 11 73 15 - 2.6-7.1 HA2 GLY 57 - QG GLU 399 far 6 60 10 - 3.8-17.9 HA GLU 53 - HG3 GLU 360 far 5 100 5 - 2.3-14.7 HA2 GLY 57 - HG3 GLU 360 far 2 73 3 - 4.7-17.8 HA THR 56 - QG GLU 399 far 2 67 3 - 4.5-20.6 HA GLU 53 - QG GLU 99 far 0 90 0 - 5.0-10.3 HA ALA 117 - HG3 GLU 360 far 0 98 0 - 5.2-20.0 HA ALA 117 - QG GLU 399 far 0 86 0 - 5.3-20.6 HA GLU 67 - HG3 GLU 360 far 0 83 0 - 5.6-21.5 HA GLU 60 - HG3 GLU 360 far 0 98 0 - 5.6-13.3 HA THR 56 - HG3 GLU 360 far 0 81 0 - 6.6-18.2 HA2 GLY 57 - QG GLU 99 far 0 60 0 - 7.7-12.8 HA GLU 53 - QG GLU 399 far 0 90 0 - 7.8-17.7 HA GLU 60 - QG GLU 399 far 0 86 0 - 8.0-20.9 HA ALA 117 - HG3 GLU 60 far 0 98 0 - 9.5-13.5 HA THR 56 - QG GLU 99 far 0 67 0 - 9.6-15.2 Violated in 0 structures by 0.00 A. Peak 2227 from c13no.peaks (4.23, 2.41, 36.69 ppm; 3.38 A): 1 out of 11 assignments used, quality = 0.99: HA GLU 60 + HG2 GLU 60 OK 99 100 100 99 2.3-3.5 135=91, 3.0/2245=36...(13) HA GLU 53 - HG2 GLU 360 far 2 99 3 - 1.8-16.2 HA2 GLY 57 - HG2 GLU 60 far 2 87 3 - 3.2-8.1 HA2 GLY 57 - HG2 GLU 360 far 2 87 3 - 3.5-17.1 HA GLU 53 - HG2 GLU 60 far 0 99 0 - 4.3-11.2 HA ALA 117 - HG2 GLU 360 far 0 92 0 - 4.3-20.2 HA THR 56 - HG2 GLU 60 far 0 65 0 - 5.0-7.1 HA THR 56 - HG2 GLU 360 far 0 65 0 - 5.7-17.9 HA GLU 67 - HG2 GLU 360 far 0 93 0 - 6.0-21.0 HA GLU 60 - HG2 GLU 360 far 0 100 0 - 6.3-14.3 HA ALA 117 - HG2 GLU 60 far 0 92 0 - 9.5-13.9 Violated in 1 structures by 0.01 A. Peak 2228 from c13no.peaks (4.23, 2.00, 29.34 ppm; 3.24 A): 1 out of 14 assignments used, quality = 1.00: HA GLU 60 + HB3 GLU 60 OK 100 100 100 100 2.2-2.7 3.0=100 HA ALA 117 - HB3 GLU 360 far 7 92 8 - 3.4-19.3 HA THR 56 - HB3 GLU 60 far 7 65 10 - 3.5-5.8 HA2 GLY 57 - HB3 GLU 60 far 4 87 5 - 3.5-7.3 HA GLU 53 - HB3 GLU 360 far 2 99 3 - 3.7-15.2 HA2 GLY 57 - HB3 GLU 360 far 2 87 3 - 3.8-15.7 HA GLU 53 - HB3 GLU 60 far 0 99 0 - 5.4-11.1 HA GLU 60 - HB3 GLU 360 far 0 100 0 - 5.8-13.7 HA GLU 67 - HB2 GLU 381 far 0 88 0 - 5.8-20.6 HA THR 56 - HB3 GLU 360 far 0 65 0 - 6.8-16.7 HA ALA 117 - HB3 GLU 60 far 0 92 0 - 7.2-15.1 HA GLU 60 - HB2 GLU 381 far 0 97 0 - 7.6-19.9 HA GLU 67 - HB3 GLU 360 far 0 93 0 - 7.9-21.8 HA GLU 67 - HB2 GLU 81 far 0 88 0 - 9.7-12.0 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 9 assignments used, quality = 0.97: QG2 THR 56 + HG3 GLU 60 OK 97 97 100 100 1.5-2.8 1765=79, 2231/1.8=73...(17) QG2 THR 56 - HG3 GLU 360 far 2 97 3 - 4.2-14.2 QG2 THR 56 - QG GLU 399 far 0 85 0 - 6.1-15.9 HB3 LEU 62 - HG3 GLU 360 far 0 81 0 - 6.8-13.6 QG2 THR 56 - QG GLU 99 far 0 85 0 - 7.0-11.7 HB3 LEU 62 - HG3 GLU 60 far 0 81 0 - 7.4-9.4 HG3 GLN 91 - HG3 GLU 60 far 0 93 0 - 8.3-13.9 HG3 GLN 91 - HG3 GLU 360 far 0 93 0 - 9.8-18.1 HB3 LEU 62 - QG GLU 399 far 0 67 0 - 9.9-21.6 Violated in 0 structures by 0.00 A. Peak 2230 from c13no.peaks (1.58, 2.35, 36.69 ppm; 4.14 A increased from 3.68 A): 1 out of 7 assignments used, quality = 0.89: HG12 ILE 100 + QG GLU 99 OK 89 90 100 99 2.2-4.3 3476/2.1=83, ~3474=47...(8) HB3 LEU 122 - QG GLU 99 poor 19 83 23 - 2.5-7.7 QG ARG 66 - HG3 GLU 360 far 2 97 3 - 2.8-15.5 HG12 ILE 100 - HG3 GLU 360 far 0 100 0 - 6.8-19.2 HG12 ILE 100 - QG GLU 399 far 0 90 0 - 7.4-16.9 QG ARG 66 - HG3 GLU 60 far 0 97 0 - 8.4-10.5 HG12 ILE 100 - HG3 GLU 60 far 0 100 0 - 8.8-13.5 Violated in 2 structures by 0.02 A. Peak 2231 from c13no.peaks (1.29, 2.41, 36.69 ppm; 3.88 A): 1 out of 6 assignments used, quality = 0.97: QG2 THR 56 + HG2 GLU 60 OK 97 97 100 100 2.5-3.7 1765/1.8=77, 2.1/2104=62...(15) QG2 THR 56 - HG2 GLU 360 far 5 97 5 - 2.7-13.8 HB3 LEU 62 - HG2 GLU 60 far 0 81 0 - 5.9-8.5 HB3 LEU 62 - HG2 GLU 360 far 0 81 0 - 6.3-13.2 HG3 GLN 91 - HG2 GLU 60 far 0 93 0 - 7.5-14.3 HG3 GLN 91 - HG2 GLU 360 far 0 93 0 - 8.4-16.9 Violated in 0 structures by 0.00 A. Peak 2232 from c13no.peaks (1.58, 2.41, 36.69 ppm; 3.99 A): 0 out of 4 assignments used, quality = 0.00: QG ARG 66 - HG2 GLU 360 far 2 97 3 - 3.2-14.9 QG ARG 66 - HG2 GLU 60 far 0 97 0 - 7.4-9.5 HG12 ILE 100 - HG2 GLU 360 far 0 100 0 - 8.1-20.7 HG12 ILE 100 - HG2 GLU 60 far 0 100 0 - 8.9-15.0 Violated in 19 structures by 3.52 A. Peak 2233 from c13no.peaks (1.29, 2.00, 29.34 ppm; 3.86 A): 1 out of 11 assignments used, quality = 0.93: QG2 THR 56 + HB3 GLU 60 OK 93 97 95 100 1.3-4.5 1767=76, 2236/1.8=74...(18) QG2 THR 56 - HB3 GLU 360 far 2 97 3 - 4.0-12.3 HB3 LEU 62 - HB3 GLU 360 far 0 81 0 - 5.5-14.2 HB3 LEU 62 - HB3 GLU 60 far 0 81 0 - 6.3-9.3 QG2 THR 56 - HB2 GLU 381 far 0 93 0 - 7.0-19.4 HG3 GLN 91 - HB2 GLU 381 far 0 88 0 - 7.3-26.6 HG3 GLN 91 - HB3 GLU 360 far 0 93 0 - 8.4-16.9 HB3 LEU 62 - HB2 GLU 81 far 0 75 0 - 8.6-11.5 HB3 LEU 62 - HB2 GLU 381 far 0 75 0 - 8.9-15.6 HG3 GLN 91 - HB3 GLU 60 far 0 93 0 - 9.7-13.8 Violated in 2 structures by 0.03 A. Peak 2234 from c13no.peaks (1.57, 2.00, 29.34 ppm; 3.65 A): 0 out of 12 assignments used, quality = 0.00: QB ALA 63 - HB3 GLU 60 poor 17 68 25 - 3.9-5.6 QB ALA 63 - HB3 GLU 360 far 3 68 5 - 3.1-12.0 QG ARG 66 - HB3 GLU 360 far 0 90 0 - 5.2-15.8 QG ARG 66 - HB2 GLU 381 far 0 85 0 - 5.7-15.5 QG ARG 66 - HB2 GLU 81 far 0 85 0 - 6.0-8.5 QB ALA 63 - HB2 GLU 381 far 0 63 0 - 6.1-15.1 HG12 ILE 100 - HB3 GLU 360 far 0 100 0 - 6.8-20.3 QB ALA 63 - HB2 GLU 81 far 0 63 0 - 7.7-10.9 QG ARG 66 - HB3 GLU 60 far 0 90 0 - 8.1-10.2 HB3 LEU 122 - HB3 GLU 360 far 0 99 0 - 9.4-24.3 HG12 ILE 100 - HB3 GLU 60 far 0 100 0 - 9.7-14.8 Violated in 19 structures by 0.90 A. Peak 2235 from c13no.peaks (1.57, 2.12, 29.34 ppm; 3.63 A): 1 out of 17 assignments used, quality = 0.80: QG ARG 66 + QB GLU 67 OK 80 86 100 94 2.8-3.5 4.1/951=49, 2456/2.5=33...(11) QB ALA 63 - QB GLU 67 far 11 64 18 - 3.6-5.8 QB ALA 63 - HB2 GLU 360 far 3 68 5 - 1.7-11.3 QG ARG 66 - HB3 GLN 364 far 2 45 5 - 2.2-16.8 QB ALA 63 - HB3 GLN 64 far 2 31 5 - 4.2-5.0 QB ALA 63 - HB3 GLN 364 far 0 31 0 - 4.2-14.1 QB ALA 63 - HB2 GLU 60 far 0 68 0 - 4.4-6.3 QG ARG 66 - HB2 GLU 360 far 0 90 0 - 4.5-15.3 QG ARG 66 - HB3 GLN 64 far 0 45 0 - 5.2-6.4 HG12 ILE 100 - HB2 GLU 360 far 0 100 0 - 5.4-18.6 QG ARG 66 - QB GLU 367 far 0 86 0 - 5.6-15.0 QB ALA 63 - QB GLU 367 far 0 64 0 - 6.6-13.6 QG ARG 74 - QB GLU 67 far 0 93 0 - 7.4-9.6 HG12 ILE 100 - HB2 GLU 60 far 0 100 0 - 8.0-13.6 QG ARG 66 - HB2 GLU 60 far 0 90 0 - 8.6-10.4 HB3 LEU 122 - HB2 GLU 360 far 0 99 0 - 9.1-22.6 Violated in 0 structures by 0.00 A. Peak 2236 from c13no.peaks (1.29, 2.12, 29.34 ppm; 3.88 A): 1 out of 19 assignments used, quality = 0.97: QG2 THR 56 + HB2 GLU 60 OK 97 97 100 100 1.3-3.7 2233/1.8=75, 1765/3.0=59...(16) QG2 THR 56 - QB GLU 367 far 5 94 5 - 3.7-16.2 QG2 THR 56 - HB3 GLN 364 far 3 52 5 - 3.1-17.2 QG2 THR 56 - HB2 GLU 360 far 0 97 0 - 4.9-12.5 HB3 LEU 62 - HB2 GLU 360 far 0 81 0 - 5.2-13.2 HG3 GLN 91 - QB GLU 367 far 0 89 0 - 5.8-18.0 QG2 THR 56 - HB3 GLN 64 far 0 52 0 - 6.1-7.7 HB3 LEU 62 - HB2 GLU 60 far 0 81 0 - 6.2-9.1 HG3 GLN 91 - HB3 GLN 64 far 0 48 0 - 6.6-10.7 HB3 LEU 62 - QB GLU 67 far 0 76 0 - 7.3-9.8 HB3 LEU 62 - HB3 GLN 364 far 0 39 0 - 7.5-14.3 HB3 LEU 62 - HB3 GLN 64 far 0 39 0 - 7.7-9.5 HG3 GLN 91 - QB GLU 67 far 0 89 0 - 7.8-10.8 HG3 GLN 91 - HB3 GLN 364 far 0 48 0 - 8.0-19.2 QG2 THR 56 - QB GLU 67 far 0 94 0 - 8.4-10.3 HG3 GLN 91 - HB2 GLU 360 far 0 93 0 - 8.9-16.4 HB3 LEU 62 - QB GLU 367 far 0 76 0 - 9.3-14.7 HG3 GLN 91 - HB2 GLU 60 far 0 93 0 - 9.7-13.4 Violated in 0 structures by 0.00 A. Peak 2237 from c13no.peaks (6.87, 2.35, 36.69 ppm; 4.71 A): 1 out of 8 assignments used, quality = 1.00: HE22 GLN 64 + HG3 GLU 60 OK 100 100 100 100 2.6-4.8 1.7/2238=90, 923=76...(9) HZ PHE 92 - HG3 GLU 360 far 4 73 5 - 3.5-14.2 HE22 GLN 64 - HG3 GLU 360 far 0 100 0 - 5.5-16.4 H PHE 50 - HG3 GLU 360 far 0 65 0 - 6.8-18.3 HZ PHE 92 - HG3 GLU 60 far 0 73 0 - 7.2-10.2 HZ PHE 92 - QG GLU 99 far 0 60 0 - 7.5-12.3 HZ PHE 92 - QG GLU 399 far 0 60 0 - 8.8-18.2 H PHE 50 - HG3 GLU 60 far 0 65 0 - 9.1-13.0 Violated in 2 structures by 0.00 A. Peak 2238 from c13no.peaks (7.65, 2.35, 36.69 ppm; 4.19 A): 1 out of 6 assignments used, quality = 1.00: HE21 GLN 64 + HG3 GLU 60 OK 100 100 100 100 1.8-4.3 914=93, 2242/1.8=80...(10) HE21 GLN 64 - HG3 GLU 360 far 0 100 0 - 4.8-15.0 H LEU 122 - QG GLU 99 far 0 86 0 - 5.3-9.4 H LEU 122 - QG GLU 399 far 0 86 0 - 7.2-20.0 H LEU 122 - HG3 GLU 360 far 0 98 0 - 8.6-22.6 HE21 GLN 64 - QG GLU 399 far 0 90 0 - 9.6-21.9 Violated in 1 structures by 0.01 A. Peak 2239 from c13no.peaks (8.58, 2.35, 36.69 ppm; 4.57 A increased from 4.06 A): 1 out of 6 assignments used, quality = 1.00: H GLU 60 + HG3 GLU 60 OK 100 100 100 100 2.8-4.7 2251/3.0=82, 2245/1.8=80...(15) H GLU 60 - HG3 GLU 360 far 2 100 3 - 4.5-14.9 H GLU 60 - QG GLU 399 far 0 90 0 - 6.2-19.3 H GLN 105 - QG GLU 99 far 0 89 0 - 8.1-9.1 H CYS 69 - HG3 GLU 360 far 0 99 0 - 8.2-22.3 H GLU 60 - QG GLU 99 far 0 90 0 - 9.5-15.3 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 8 assignments used, quality = 0.00: H ARG 123 - QG GLU 99 far 13 75 18 - 3.0-8.4 H GLU 114 - QG GLU 399 far 0 87 0 - 5.8-24.3 H ARG 123 - QG GLU 399 far 0 75 0 - 7.1-18.7 H LEU 118 - QG GLU 399 far 0 83 0 - 7.4-22.3 H LEU 118 - HG3 GLU 360 far 0 96 0 - 8.1-21.6 H ARG 123 - HG3 GLU 360 far 0 89 0 - 8.5-21.3 H LEU 118 - QG GLU 99 far 0 83 0 - 8.9-12.8 H GLU 114 - HG3 GLU 360 far 0 99 0 - 9.8-20.7 Violated in 19 structures by 1.95 A. Peak 2241 from c13no.peaks (8.10, 2.35, 36.69 ppm; 5.50 A increased from 5.03 A): 3 out of 6 assignments used, quality = 0.71: H ALA 102 + QG GLU 99 OK 46 69 85 79 5.4-6.1 2033/3.4=76, 4.7/1130=9 H LEU 62 + HG3 GLU 60 OK 29 87 35 94 4.7-6.9 171/2239=61, 2244/1.8=51...(6) H GLN 64 + HG3 GLU 60 OK 24 65 45 82 5.2-6.9 6.5/2238=47, 6.5/2237=43...(4) H GLN 64 - HG3 GLU 360 far 3 65 5 - 3.8-14.9 H LEU 62 - HG3 GLU 360 far 2 87 3 - 5.5-13.5 H LEU 62 - QG GLU 399 far 0 73 0 - 9.6-18.9 Violated in 0 structures by 0.00 A. Peak 2242 from c13no.peaks (7.65, 2.41, 36.69 ppm; 4.05 A): 1 out of 3 assignments used, quality = 0.99: HE21 GLN 64 + HG2 GLU 60 OK 99 100 100 99 1.7-3.5 914/1.8=81, 916/3.0=51...(9) HE21 GLN 64 - HG2 GLU 360 far 0 100 0 - 6.5-15.0 H LEU 122 - HG2 GLU 360 far 0 98 0 - 8.2-23.0 Violated in 0 structures by 0.00 A. Peak 2243 from c13no.peaks (7.82, 2.41, 36.69 ppm; 3.90 A): 0 out of 4 assignments used, quality = 0.00: H LEU 118 - HG2 GLU 360 far 0 96 0 - 7.4-20.4 H GLU 114 - HG2 GLU 360 far 0 99 0 - 8.6-19.7 H ARG 123 - HG2 GLU 360 far 0 89 0 - 8.8-22.7 H GLN 82 - HG2 GLU 360 far 0 63 0 - 9.8-24.9 Violated in 20 structures by 8.72 A. Peak 2244 from c13no.peaks (8.10, 2.41, 36.69 ppm; 5.49 A increased from 5.17 A): 2 out of 4 assignments used, quality = 0.81: H LEU 62 + HG2 GLU 60 OK 67 87 90 86 4.3-6.0 171/2245=61, 177/890=31...(5) H GLN 64 + HG2 GLU 60 OK 42 65 100 65 3.7-5.9 6.5/2242=47, 2241/1.8=20 H GLN 64 - HG2 GLU 360 far 3 65 5 - 5.3-14.1 H LEU 62 - HG2 GLU 360 far 2 87 3 - 5.8-13.9 Violated in 0 structures by 0.00 A. Peak 2245 from c13no.peaks (8.59, 2.41, 36.69 ppm; 4.47 A increased from 3.98 A): 1 out of 3 assignments used, quality = 0.97: H GLU 60 + HG2 GLU 60 OK 97 97 100 100 2.5-4.5 2250/3.0=83, 3.0/2227=83...(13) H GLU 60 - HG2 GLU 360 far 0 97 0 - 5.9-15.3 H CYS 69 - HG2 GLU 360 far 0 100 0 - 9.2-21.5 Violated in 1 structures by 0.00 A. Peak 2246 from c13no.peaks (8.58, 4.22, 59.32 ppm; 3.58 A): 1 out of 3 assignments used, quality = 1.00: H GLU 60 + HA GLU 60 OK 100 100 100 100 2.5-2.8 3.0=100 H CYS 69 - HA GLU 67 far 16 89 18 - 3.8-4.7 H GLU 60 - HA GLU 360 far 2 100 3 - 4.0-12.6 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 12 assignments used, quality = 1.00: H LEU 62 + HA GLU 60 OK 98 99 100 100 3.7-5.1 177/3.6=91, 176/389=78...(6) H GLN 64 + HA GLU 60 OK 93 100 95 98 2.4-5.9 911/2225=91, 180/389=77...(4) H LEU 62 - HA GLU 360 far 7 99 8 - 3.3-11.8 HE1 HIS 51 - HA GLU 360 far 1 57 3 - 5.4-18.6 HE1 HIS 51 - HA GLU 367 far 0 47 0 - 6.2-29.5 H GLN 64 - HA GLU 360 far 0 100 0 - 6.4-15.5 H GLN 64 - HA GLU 67 far 0 91 0 - 6.9-7.9 H LEU 45 - HA GLU 367 far 0 76 0 - 7.4-29.5 H LEU 93 - HA GLU 360 far 0 99 0 - 7.6-18.3 HE1 HIS 51 - HA GLU 60 far 0 57 0 - 7.6-14.7 H GLN 64 - HA GLU 367 far 0 91 0 - 8.6-20.1 H LEU 93 - HA GLU 60 far 0 99 0 - 9.4-14.3 Violated in 0 structures by 0.00 A. Peak 2248 from c13no.peaks (7.77, 4.22, 59.32 ppm; 3.78 A): 1 out of 9 assignments used, quality = 0.85: H ALA 61 + HA GLU 60 OK 85 85 100 100 3.3-3.6 3.6=100 H ALA 117 - HA GLU 360 far 5 97 5 - 3.8-17.6 H ALA 61 - HA GLU 360 far 2 85 3 - 2.7-11.1 H ALA 117 - HA GLU 60 far 0 97 0 - 7.7-13.4 H GLY 94 - HA GLU 367 far 0 90 0 - 8.1-22.5 H ALA 117 - HA GLU 367 far 0 86 0 - 8.6-22.1 H GLY 94 - HA GLU 360 far 0 100 0 - 9.0-19.2 H ALA 61 - HA GLU 367 far 0 72 0 - 9.6-18.4 H GLU 90 - HA GLU 367 far 0 64 0 - 9.6-22.8 Violated in 0 structures by 0.00 A. Peak 2249 from c13no.peaks (7.81, 2.12, 29.34 ppm; 3.79 A): 1 out of 13 assignments used, quality = 0.69: H ALA 61 + HB2 GLU 60 OK 69 71 100 98 2.1-4.0 891=71, 172/2250=51...(10) H ALA 61 - HB2 GLU 360 far 2 71 3 - 3.4-13.9 H GLU 114 - QB GLU 367 far 0 87 0 - 5.2-19.2 H ALA 61 - HB3 GLN 64 far 0 33 0 - 5.6-8.1 H LEU 118 - HB3 GLN 364 far 0 42 0 - 6.1-22.6 H GLU 114 - HB3 GLN 364 far 0 47 0 - 6.1-20.8 H LEU 118 - HB2 GLU 360 far 0 85 0 - 6.9-20.0 H LEU 118 - QB GLU 367 far 0 80 0 - 6.9-21.2 H ALA 61 - HB3 GLN 364 far 0 33 0 - 7.0-16.0 H ALA 61 - QB GLU 367 far 0 66 0 - 7.3-15.3 H ARG 123 - HB2 GLU 360 far 0 97 0 - 7.5-20.6 H GLU 114 - HB2 GLU 360 far 0 92 0 - 8.5-19.1 H ALA 61 - QB GLU 67 far 0 66 0 - 8.8-10.4 Violated in 1 structures by 0.01 A. Peak 2250 from c13no.peaks (8.60, 2.12, 29.34 ppm; 3.21 A): 1 out of 9 assignments used, quality = 0.87: H GLU 60 + HB2 GLU 60 OK 87 89 100 98 2.1-3.0 2251/1.8=62, 4.0=50...(14) H GLU 60 - HB2 GLU 360 far 2 89 3 - 3.8-13.5 H CYS 69 - QB GLU 67 far 0 96 0 - 4.6-5.2 H GLU 60 - HB3 GLN 64 far 0 44 0 - 7.0-9.7 H CYS 69 - HB3 GLN 64 far 0 54 0 - 7.2-8.4 H GLU 60 - QB GLU 367 far 0 84 0 - 7.6-17.9 H CYS 69 - HB3 GLN 364 far 0 54 0 - 8.4-23.4 H GLU 60 - HB3 GLN 364 far 0 44 0 - 8.7-18.5 H GLU 60 - QB GLU 67 far 0 84 0 - 9.1-11.6 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 5 assignments used, quality = 0.97: H GLU 60 + HB3 GLU 60 OK 97 97 100 100 2.2-3.6 862=88, 2250/1.8=76...(14) H GLU 60 - HB3 GLU 360 far 0 97 0 - 4.8-14.6 H GLN 105 - HB2 GLU 381 far 0 92 0 - 6.0-31.9 H CYS 69 - HB2 GLU 381 far 0 97 0 - 6.2-23.5 H GLU 60 - HB2 GLU 381 far 0 93 0 - 9.6-19.8 Violated in 2 structures by 0.02 A. Peak 2252 from c13no.peaks (7.81, 2.00, 29.34 ppm; 4.48 A increased from 3.58 A): 1 out of 7 assignments used, quality = 0.71: H ALA 61 + HB3 GLU 60 OK 71 71 100 100 3.3-4.4 4.4=100 H GLU 114 - HB2 GLU 81 far 9 86 10 - 4.7-14.5 H ALA 61 - HB3 GLU 360 far 4 71 5 - 4.3-13.4 H LEU 118 - HB3 GLU 360 far 0 85 0 - 5.6-20.6 H ARG 123 - HB3 GLU 360 far 0 97 0 - 6.9-22.2 H GLU 114 - HB3 GLU 360 far 0 92 0 - 7.1-19.3 H ALA 61 - HB2 GLU 381 far 0 65 0 - 7.6-19.3 Violated in 0 structures by 0.00 A. Peak 2253 from c13no.peaks (8.32, 2.12, 29.34 ppm; 4.28 A): 0 out of 9 assignments used, quality = 0.00: H TYR 52 - HB2 GLU 360 poor 18 73 25 - 2.0-13.4 H TYR 52 - HB2 GLU 60 far 0 73 0 - 4.9-11.0 H GLN 71 - QB GLU 67 far 0 91 0 - 5.5-6.3 H TYR 52 - HB3 GLN 64 far 0 34 0 - 6.9-12.1 H TYR 52 - HB3 GLN 364 far 0 34 0 - 7.8-20.1 H ARG 74 - QB GLU 67 far 0 53 0 - 7.9-9.2 H TYR 52 - QB GLU 367 far 0 69 0 - 8.0-21.3 H GLN 71 - HB3 GLN 64 far 0 50 0 - 9.8-10.9 H TYR 52 - QB GLU 67 far 0 69 0 - 9.9-14.5 Violated in 20 structures by 1.05 A. Peak 2255 from c13no.peaks (8.13, 4.32, 55.69 ppm; 3.75 A): 2 out of 9 assignments used, quality = 1.00: H LEU 62 + HA ALA 61 OK 99 99 100 100 3.3-3.6 3.6=100 H GLN 64 + HA ALA 61 OK 65 100 78 84 2.6-4.7 908/2349=40, 907/2329=34...(6) HE1 HIS 51 - HA ALA 61 far 3 57 5 - 4.1-11.5 H GLN 64 - HA ALA 361 far 2 100 3 - 2.9-14.2 H LEU 62 - HA ALA 361 far 2 99 3 - 3.9-10.6 HE1 HIS 51 - HA ALA 361 far 1 57 3 - 2.6-20.1 H LEU 93 - HA ALA 61 far 0 99 0 - 6.4-11.9 H LEU 93 - HA ARG 108 far 0 73 0 - 7.4-10.4 H LEU 93 - HA GLN 107 far 0 95 0 - 10.0-13.4 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 = 0.97: H GLU 60 + HA ALA 61 OK 97 97 100 100 5.0-5.7 172/3.0=96, 1671/2.1=87...(4) H GLU 60 - HA ALA 361 far 12 97 13 - 5.2-13.0 H GLN 105 - HA ARG 108 far 2 69 3 - 6.0-7.4 H GLN 105 - HA GLN 107 far 0 91 0 - 6.2-7.3 H CYS 69 - HA ALA 61 far 0 100 0 - 8.8-11.9 H CYS 69 - HA ALA 361 far 0 100 0 - 9.2-20.3 Violated in 5 structures by 0.02 A. Peak 2258 from c13no.peaks (7.30, 4.32, 55.69 ppm; 4.03 A): 1 out of 2 assignments used, quality = 0.93: QE PHE 50 + HA ALA 61 OK 93 96 98 100 1.2-3.9 71=96, 266/2.1=83...(8) QE PHE 50 - HA ALA 361 far 5 96 5 - 3.7-12.6 Violated in 1 structures by 0.03 A. Peak 2259 from c13no.peaks (7.40, 4.32, 55.69 ppm; 3.79 A): 0 out of 4 assignments used, quality = 0.00: H GLU 67 - HA ALA 361 far 0 97 0 - 6.0-17.6 QE PHE 47 - HA ALA 61 far 0 57 0 - 6.2-9.5 H GLU 67 - HA ALA 61 far 0 97 0 - 6.9-9.3 QE PHE 47 - HA ALA 361 far 0 57 0 - 8.2-16.3 Violated in 20 structures by 2.57 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 45 100 53 86 1.6-4.7 8300/8196=33, 2269=29...(20) Violated in 0 structures by 0.00 A. Peak 2261 from c13no.peaks (0.77, 0.29, 24.07 ppm; 3.55 A): 1 out of 5 assignments used, quality = 0.90: QD1 LEU 65 + QD2 LEU 62 OK 90 90 100 100 1.4-3.4 2361=74, 2.1/2374=62...(30) QD1 LEU 65 - QD2 LEU 362 far 9 90 10 - 2.5-6.8 QD2 LEU 93 - QD2 LEU 62 far 5 63 8 - 3.2-8.9 QD2 LEU 93 - QD2 LEU 362 far 0 63 0 - 4.5-10.5 HG LEU 73 - QD2 LEU 62 far 0 78 0 - 9.9-12.6 Violated in 5 structures by 0.11 A. Peak 2262 from c13no.peaks (0.91, 0.29, 24.07 ppm; 3.19 A): 1 out of 16 assignments used, quality = 1.00: QG1 VAL 88 + QD2 LEU 62 OK 100 100 100 100 1.5-2.7 8196=99, 8282/2361=33...(26) HB3 LEU 96 - QD2 LEU 62 far 5 97 5 - 3.6-11.3 QD1 LEU 93 - QD2 LEU 62 far 3 68 5 - 3.3-7.9 HB3 LEU 96 - QD2 LEU 362 far 2 97 3 - 2.9-13.3 QD1 ILE 100 - QD2 LEU 362 far 2 60 3 - 3.8-11.8 QG2 ILE 100 - QD2 LEU 62 far 0 98 0 - 4.4-10.3 QG1 VAL 88 - QD2 LEU 362 far 0 100 0 - 4.5-6.3 QG2 ILE 100 - QD2 LEU 362 far 0 98 0 - 4.8-11.4 QD1 ILE 100 - QD2 LEU 62 far 0 60 0 - 5.1-11.0 QD1 LEU 93 - QD2 LEU 362 far 0 68 0 - 5.1-11.0 QD1 LEU 118 - QD2 LEU 62 far 0 76 0 - 7.1-8.7 QD2 LEU 118 - QD2 LEU 62 far 0 99 0 - 7.4-9.2 QD2 LEU 86 - QD2 LEU 62 far 0 85 0 - 7.4-9.7 QD2 LEU 86 - QD2 LEU 362 far 0 85 0 - 8.1-12.9 QD1 LEU 118 - QD2 LEU 362 far 0 76 0 - 9.3-12.4 QD2 LEU 118 - QD2 LEU 362 far 0 99 0 - 9.3-12.0 Violated in 0 structures by 0.00 A. Peak 2263 from c13no.peaks (1.39, 0.29, 24.07 ppm; 3.03 A): 1 out of 7 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 far 12 100 13 - 2.9-6.3 HB3 LEU 93 - QD2 LEU 62 far 4 71 5 - 2.3-9.9 HB3 LEU 93 - QD2 LEU 362 far 2 71 3 - 3.2-14.1 QB ALA 115 - QD2 LEU 62 far 0 97 0 - 4.3-5.7 QB ALA 115 - QD2 LEU 362 far 0 97 0 - 6.9-9.5 HB3 LEU 45 - QD2 LEU 362 far 0 100 0 - 9.4-20.5 Violated in 0 structures by 0.00 A. Peak 2264 from c13no.peaks (1.29, 0.29, 24.07 ppm; 3.18 A): 1 out of 6 assignments used, quality = 0.78: HB3 LEU 62 + QD2 LEU 62 OK 78 78 100 100 1.9-3.0 3.1=100 HB3 LEU 62 - QD2 LEU 362 poor 18 78 23 - 2.6-6.5 HG3 GLN 91 - QD2 LEU 62 far 14 95 15 - 2.7-8.4 HG3 GLN 91 - QD2 LEU 362 far 12 95 13 - 2.3-12.2 QG2 THR 56 - QD2 LEU 62 far 0 98 0 - 6.4-9.1 QG2 THR 56 - QD2 LEU 362 far 0 98 0 - 6.6-10.8 Violated in 0 structures by 0.00 A. Peak 2265 from c13no.peaks (1.90, 0.29, 24.07 ppm; 3.47 A): 2 out of 14 assignments used, quality = 0.98: HB3 PRO 112 + QD2 LEU 62 OK 95 95 100 100 1.2-3.1 1.8/8210=71, 3.0/8213=54...(30) QB ALA 61 + QD2 LEU 62 OK 60 100 60 99 2.6-4.9 8145/8215=51...(19) QB ALA 61 - QD2 LEU 362 far 5 100 5 - 3.5-7.1 HG LEU 96 - QD2 LEU 362 far 2 81 3 - 3.6-11.8 HG LEU 96 - QD2 LEU 62 far 2 81 3 - 4.0-10.4 HB3 GLU 113 - QD2 LEU 62 far 0 76 0 - 4.4-6.7 HB3 GLU 113 - QD2 LEU 362 far 0 76 0 - 4.9-10.6 HB3 PRO 112 - QD2 LEU 362 far 0 95 0 - 5.2-7.5 HB3 PRO 109 - QD2 LEU 62 far 0 98 0 - 6.8-8.6 HB2 LYS 80 - QD2 LEU 62 far 0 78 0 - 6.9-12.3 HB2 LYS 80 - QD2 LEU 362 far 0 78 0 - 7.4-15.5 QB ARG 46 - QD2 LEU 362 far 0 60 0 - 8.1-15.4 QB ARG 46 - QD2 LEU 62 far 0 60 0 - 9.7-12.6 HB3 PRO 109 - QD2 LEU 362 far 0 98 0 - 9.8-13.2 Violated in 0 structures by 0.00 A. Peak 2266 from c13no.peaks (2.10, 0.29, 24.07 ppm; 3.58 A): 1 out of 24 assignments used, quality = 1.00: HB2 PRO 112 + QD2 LEU 62 OK 100 100 100 100 1.2-2.6 3752=73, 3792/2.1=57...(30) QB GLN 59 - QD2 LEU 362 poor 19 97 20 - 2.6-9.5 HB2 PRO 112 - QD2 LEU 362 far 5 100 5 - 3.9-6.7 HG3 PRO 97 - QD2 LEU 362 far 3 100 3 - 3.7-16.5 QB GLN 59 - QD2 LEU 62 far 2 97 3 - 3.9-6.4 HB3 PRO 58 - QD2 LEU 62 far 0 71 0 - 4.9-7.5 QB GLU 85 - QD2 LEU 62 far 0 76 0 - 5.2-7.5 HB2 GLU 60 - QD2 LEU 362 far 0 68 0 - 5.6-11.1 HB2 GLU 60 - QD2 LEU 62 far 0 68 0 - 5.9-9.0 QB GLU 114 - QD2 LEU 62 far 0 93 0 - 6.4-8.2 QB GLU 85 - QD2 LEU 362 far 0 76 0 - 6.6-10.7 QB GLU 67 - QD2 LEU 62 far 0 78 0 - 6.9-8.7 HG2 PRO 109 - QD2 LEU 62 far 0 99 0 - 7.1-9.7 HB3 PRO 58 - QD2 LEU 362 far 0 71 0 - 7.1-9.9 HG3 PRO 97 - QD2 LEU 62 far 0 100 0 - 7.5-14.6 QB GLU 67 - QD2 LEU 362 far 0 78 0 - 7.7-11.2 HG3 PRO 98 - QD2 LEU 362 far 0 100 0 - 7.9-20.4 QB GLU 114 - QD2 LEU 362 far 0 93 0 - 8.4-11.8 QB GLN 105 - QD2 LEU 362 far 0 100 0 - 8.8-15.8 QB GLN 105 - QD2 LEU 62 far 0 100 0 - 8.8-13.2 QB PRO 75 - QD2 LEU 62 far 0 97 0 - 8.9-12.8 QB PRO 75 - QD2 LEU 362 far 0 97 0 - 9.4-14.6 HB2 LEU 118 - QD2 LEU 62 far 0 81 0 - 9.5-11.5 HG2 PRO 109 - QD2 LEU 362 far 0 99 0 - 9.7-14.3 Violated in 0 structures by 0.00 A. Peak 2267 from c13no.peaks (2.49, 0.29, 24.07 ppm; 4.99 A increased from 4.69 A): 1 out of 10 assignments used, quality = 0.55: HG2 GLU 113 + QD2 LEU 62 OK 55 60 93 100 3.2-5.3 ~3835=64, 1.8/3834=64...(8) HG2 GLN 59 - QD2 LEU 362 poor 19 99 35 55 2.7-11.9 2208/2.1=19, 3.8/2195=15...(7) HG2 GLU 113 - QD2 LEU 362 poor 12 60 20 - 3.7-8.8 QB GLU 90 - QD2 LEU 362 far 11 76 15 - 2.7-12.2 HG2 GLN 59 - QD2 LEU 62 far 10 99 10 - 4.8-8.4 QB GLU 90 - QD2 LEU 62 far 4 76 5 - 5.3-8.4 HG3 GLN 64 - QD2 LEU 62 far 2 96 3 - 5.3-8.9 HG3 GLN 64 - QD2 LEU 362 far 0 96 0 - 6.4-11.5 HB3 CYS 69 - QD2 LEU 62 far 0 93 0 - 7.8-9.5 HB3 CYS 69 - QD2 LEU 362 far 0 93 0 - 9.6-13.2 Violated in 6 structures by 0.14 A. Peak 2268 from c13no.peaks (3.08, 0.29, 24.07 ppm; 4.39 A increased from 3.90 A): 2 out of 10 assignments used, quality = 0.88: HB2 PHE 92 + QD2 LEU 62 OK 70 73 95 100 1.0-5.1 1.8/8212=74, 2.5/2308=68...(20) HB3 PHE 92 + QD2 LEU 62 OK 62 65 95 100 1.3-5.0 2.5/2308=68, 1.8/3238=63...(17) HB3 PHE 92 - QD2 LEU 362 far 10 65 15 - 4.2-9.8 HD2 ARG 66 - QD2 LEU 62 far 10 97 10 - 2.2-9.0 HB2 PHE 92 - QD2 LEU 362 far 7 73 10 - 4.4-8.9 HD2 ARG 66 - QD2 LEU 362 far 5 97 5 - 3.8-11.4 HB2 CYS 49 - QD2 LEU 362 far 2 100 3 - 4.8-17.2 HE2 LYS 80 - QD2 LEU 62 far 0 100 0 - 6.1-13.2 HE2 LYS 80 - QD2 LEU 362 far 0 100 0 - 6.4-16.1 HB2 CYS 49 - QD2 LEU 62 far 0 100 0 - 8.8-14.1 Violated in 0 structures by 0.00 A. Peak 2269 from c13no.peaks (0.29, 0.48, 25.37 ppm; 2.82 A): 2 out of 4 assignments used, quality = 1.00: QD2 LEU 62 + QD1 LEU 62 OK 100 100 100 100 1.9-2.1 2.1=100 QD2 LEU 62 + QD1 LEU 362 OK 42 100 53 80 1.6-4.7 2260=31, 8210/8265=22...(19) QD1 LEU 73 - QD1 LEU 62 far 0 98 0 - 9.5-11.3 QD1 LEU 73 - QD1 LEU 362 far 0 98 0 - 9.6-12.7 Violated in 0 structures by 0.00 A. Peak 2270 from c13no.peaks (0.90, 0.48, 25.37 ppm; 4.79 A increased from 3.83 A): 2 out of 14 assignments used, quality = 1.00: QG1 VAL 88 + QD1 LEU 62 OK 100 100 100 100 3.4-4.8 8196/2.1=100...(16) QG1 VAL 88 + QD1 LEU 362 OK 36 100 40 91 4.3-7.2 3796/8267=60...(7) QD1 ILE 100 - QD1 LEU 62 far 9 73 13 - 4.1-9.7 QG2 ILE 100 - QD1 LEU 362 far 7 100 8 - 3.7-10.6 HB3 LEU 96 - QD1 LEU 362 poor 6 90 28 24 2.4-12.3 851/852=17, 3362/857=4...(4) HB3 LEU 96 - QD1 LEU 62 lone 2 90 28 8 3.3-10.4 ~3320=4, 150/2301=3 QD1 ILE 100 - QD1 LEU 362 far 2 73 3 - 2.8-10.8 QD1 LEU 118 - QD1 LEU 62 far 2 63 3 - 5.4-8.8 QG2 ILE 100 - QD1 LEU 62 lone 1 100 30 3 3.4-8.8 3884/3885=3 QD2 LEU 118 - QD1 LEU 62 far 0 97 0 - 6.2-8.6 QD1 LEU 118 - QD1 LEU 362 far 0 63 0 - 8.4-11.8 QD2 LEU 86 - QD1 LEU 362 far 0 93 0 - 8.9-13.9 QD2 LEU 118 - QD1 LEU 362 far 0 97 0 - 9.2-11.5 QD2 LEU 86 - QD1 LEU 62 far 0 93 0 - 9.2-11.8 Violated in 0 structures by 0.00 A. Peak 2271 from c13no.peaks (1.29, 0.48, 25.37 ppm; 3.23 A): 1 out of 6 assignments used, quality = 0.78: HB3 LEU 62 + QD1 LEU 62 OK 78 78 100 100 1.9-3.2 3.1=100 HB3 LEU 62 - QD1 LEU 362 far 12 78 15 - 1.6-6.9 HG3 GLN 91 - QD1 LEU 362 far 7 95 8 - 2.5-12.4 HG3 GLN 91 - QD1 LEU 62 far 0 95 0 - 4.6-10.7 QG2 THR 56 - QD1 LEU 62 far 0 98 0 - 5.1-8.2 QG2 THR 56 - QD1 LEU 362 far 0 98 0 - 5.7-9.4 Violated in 0 structures by 0.00 A. Peak 2272 from c13no.peaks (1.39, 0.48, 25.37 ppm; 3.35 A): 1 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 far 15 100 15 - 3.2-6.0 QB ALA 115 - QD1 LEU 62 far 10 97 10 - 2.5-6.6 HB3 LEU 93 - QD1 LEU 362 far 7 71 10 - 2.9-14.9 HB3 LEU 93 - QD1 LEU 62 far 5 71 8 - 2.2-10.6 QB ALA 115 - QD1 LEU 362 far 0 97 0 - 5.9-9.7 Violated in 0 structures by 0.00 A. Peak 2273 from c13no.peaks (1.76, 0.48, 25.37 ppm; 3.52 A): 1 out of 16 assignments used, quality = 0.96: HB2 LEU 62 + QD1 LEU 62 OK 96 96 100 100 1.9-2.4 3.1=100 HB2 LEU 62 - QD1 LEU 362 far 17 96 18 - 1.9-6.6 HG3 PRO 109 - QD1 LEU 62 far 0 90 0 - 5.5-10.1 QB ARG 48 - QD1 LEU 362 far 0 87 0 - 5.5-15.3 HB3 GLU 53 - QD1 LEU 62 far 0 68 0 - 6.2-13.2 QD LYS 80 - QD1 LEU 362 far 0 76 0 - 7.1-13.5 QB LEU 84 - QD1 LEU 362 far 0 98 0 - 7.1-11.6 HB3 GLU 53 - QD1 LEU 362 far 0 68 0 - 7.1-13.1 QB LEU 84 - QD1 LEU 62 far 0 98 0 - 7.2-9.1 QD LYS 80 - QD1 LEU 62 far 0 76 0 - 7.7-12.6 HG3 ARG 123 - QD1 LEU 62 far 0 96 0 - 7.8-11.6 HG3 ARG 103 - QD1 LEU 62 far 0 81 0 - 7.9-15.8 QB ARG 48 - QD1 LEU 62 far 0 87 0 - 9.0-12.8 HG3 ARG 123 - QD1 LEU 362 far 0 96 0 - 9.1-13.3 HG3 PRO 109 - QD1 LEU 362 far 0 90 0 - 9.2-13.8 HG3 ARG 103 - QD1 LEU 362 far 0 81 0 - 9.9-18.3 Violated in 0 structures by 0.00 A. Peak 2274 from c13no.peaks (1.90, 0.48, 25.37 ppm; 4.56 A increased from 3.65 A): 4 out of 14 assignments used, quality = 1.00: QB ALA 61 + QD1 LEU 62 OK 100 100 100 100 1.7-5.1 8209/2.1=77, 882/889=74...(12) HB3 PRO 112 + QD1 LEU 62 OK 95 95 100 100 1.6-4.6 1.8/3792=76, 3791=75...(28) QB ALA 61 + QD1 LEU 362 OK 28 100 50 56 3.1-5.7 8209/2260=21, 1596=20...(11) HB3 PRO 112 + QD1 LEU 362 OK 26 95 28 100 4.5-7.2 1.8/8265=86, 8267=79...(11) HB3 GLU 113 - QD1 LEU 62 far 6 76 8 - 5.0-6.3 HG LEU 96 - QD1 LEU 62 lone 2 81 28 11 2.8-9.0 3360/2301=5, ~3320=4 HB3 GLU 113 - QD1 LEU 362 far 2 76 3 - 5.1-9.4 HG LEU 96 - QD1 LEU 362 lone 2 81 25 9 3.4-11.2 3360/857=4, 3360/2301=3 HB3 PRO 109 - QD1 LEU 62 far 0 98 0 - 5.6-9.2 HB2 LYS 80 - QD1 LEU 362 far 0 78 0 - 8.7-14.6 HB2 LYS 80 - QD1 LEU 62 far 0 78 0 - 9.0-13.4 HB3 ARG 103 - QD1 LEU 62 far 0 81 0 - 9.1-14.9 HB3 PRO 109 - QD1 LEU 362 far 0 98 0 - 9.7-13.1 QB ARG 46 - QD1 LEU 362 far 0 60 0 - 9.7-14.5 Violated in 0 structures by 0.00 A. Peak 2275 from c13no.peaks (2.10, 0.48, 25.37 ppm; 3.65 A): 3 out of 22 assignments used, quality = 1.00: HB2 PRO 112 + QD1 LEU 62 OK 100 100 100 100 1.3-3.5 8210/2.1=71, 3792=63...(28) QB GLN 59 + QD1 LEU 62 OK 48 97 50 98 2.0-4.9 2.5/2196=48...(19) HB3 PRO 58 + QD1 LEU 62 OK 21 71 35 83 2.2-5.9 8257/1619=41...(9) QB GLN 59 - QD1 LEU 362 poor 17 97 43 42 1.6-7.9 ~2267=7, ~2195=7...(10) HB2 PRO 112 - QD1 LEU 362 far 7 100 8 - 3.7-6.5 HB2 GLU 60 - QD1 LEU 362 far 3 68 5 - 3.8-10.5 HG3 PRO 97 - QD1 LEU 362 far 3 100 3 - 3.7-15.1 HB2 GLU 60 - QD1 LEU 62 far 0 68 0 - 4.8-8.0 HB3 PRO 58 - QD1 LEU 362 far 0 71 0 - 5.5-8.1 HG2 PRO 109 - QD1 LEU 62 far 0 99 0 - 5.6-10.3 QB GLU 114 - QD1 LEU 62 far 0 93 0 - 5.7-8.5 QB GLU 85 - QD1 LEU 62 far 0 76 0 - 6.1-8.9 HG3 PRO 97 - QD1 LEU 62 far 0 100 0 - 6.9-13.6 QB GLU 67 - QD1 LEU 362 far 0 78 0 - 6.9-11.7 HB2 LEU 118 - QD1 LEU 62 far 0 81 0 - 7.0-10.3 QB GLN 105 - QD1 LEU 62 far 0 100 0 - 7.1-13.7 QB GLU 85 - QD1 LEU 362 far 0 76 0 - 7.7-11.2 QB GLN 105 - QD1 LEU 362 far 0 100 0 - 8.2-16.6 QB GLU 67 - QD1 LEU 62 far 0 78 0 - 8.4-9.8 QB GLU 114 - QD1 LEU 362 far 0 93 0 - 9.0-11.8 HG2 PRO 109 - QD1 LEU 362 far 0 99 0 - 9.1-14.0 HG3 PRO 98 - QD1 LEU 362 far 0 100 0 - 9.3-19.5 Violated in 0 structures by 0.00 A. Peak 2276 from c13no.peaks (2.48, 0.48, 25.37 ppm; 5.46 A increased from 4.37 A): 3 out of 9 assignments used, quality = 0.97: HG2 GLU 113 + QD1 LEU 62 OK 85 85 100 100 3.8-5.4 1.8/3835=86, 3832=82...(9) HG2 GLN 59 + QD1 LEU 62 OK 74 87 85 100 2.8-6.0 3.8/2196=72...(10) HG2 GLN 59 + QD1 LEU 362 OK 32 87 50 73 1.8-9.9 2267/2.1=21, 2208=17...(9) HG2 GLU 113 - QD1 LEU 362 far 15 85 18 - 5.2-8.8 HG3 GLN 64 - QD1 LEU 62 far 7 100 8 - 5.8-9.4 QB GLU 90 - QD1 LEU 362 far 7 95 8 - 4.6-13.2 HG3 GLN 64 - QD1 LEU 362 far 5 100 5 - 4.6-10.3 QB GLU 90 - QD1 LEU 62 far 0 95 0 - 7.0-10.1 HB3 CYS 69 - QD1 LEU 362 far 0 73 0 - 9.9-13.6 Violated in 0 structures by 0.00 A. Peak 2277 from c13no.peaks (3.08, 0.48, 25.37 ppm; 5.50 A increased from 5.09 A): 2 out of 8 assignments used, quality = 0.88: HB2 PHE 92 + QD1 LEU 62 OK 81 85 95 100 2.3-6.1 3238/2.1=76, ~8212=75...(17) HB2 PHE 92 + QD1 LEU 362 OK 37 85 45 96 3.2-9.7 ~8215=80, 4.4/8307=22...(14) HD2 ARG 66 - QD1 LEU 362 far 7 99 8 - 3.5-11.9 HD2 ARG 66 - QD1 LEU 62 far 7 99 8 - 4.5-10.3 HB2 CYS 49 - QD1 LEU 362 far 0 100 0 - 7.3-16.6 HE2 LYS 80 - QD1 LEU 362 far 0 100 0 - 7.8-15.3 HE2 LYS 80 - QD1 LEU 62 far 0 100 0 - 7.9-15.4 HB2 CYS 49 - QD1 LEU 62 far 0 100 0 - 9.8-16.0 Violated in 5 structures by 0.07 A. Peak 2278 from c13no.peaks (0.29, 1.39, 26.98 ppm; 3.52 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 62 + HG LEU 62 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 62 - HG LEU 362 poor 18 100 23 82 2.9-6.3 2260/2.1=26, 8215/145=16...(16) QD1 LEU 73 - HG LEU 62 far 0 98 0 - 9.8-12.2 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 44 100 53 85 3.2-6.0 2260/2.1=30, ~2260=20...(16) Violated in 0 structures by 0.00 A. Peak 2280 from c13no.peaks (0.76, 1.39, 26.98 ppm; 5.06 A increased from 4.76 A): 1 out of 7 assignments used, quality = 0.97: QD1 LEU 65 + HG LEU 62 OK 97 97 100 100 2.8-5.0 2261/2.1=98, 887/884=73...(15) QD2 LEU 89 - HG LEU 62 poor 18 65 48 59 4.0-7.6 3744/3742=27...(4) QD1 LEU 65 - HG LEU 362 poor 10 97 30 36 3.5-10.1 2395/2298=15...(4) QD2 LEU 89 - HG LEU 362 far 2 65 3 - 4.4-12.1 QD1 LEU 87 - HG LEU 362 far 0 71 0 - 7.4-15.1 QD1 LEU 87 - HG LEU 62 far 0 71 0 - 7.5-11.1 QD1 LEU 84 - HG LEU 62 far 0 71 0 - 9.4-12.1 Violated in 3 structures by 0.02 A. Peak 2281 from c13no.peaks (1.76, 1.39, 26.98 ppm; 3.74 A): 1 out of 10 assignments used, quality = 0.99: HB2 LEU 62 + HG LEU 62 OK 99 99 100 100 2.2-2.8 3.0=100 HB2 LEU 62 - HG LEU 362 far 0 99 0 - 4.5-8.1 HG LEU 89 - HG LEU 362 far 0 60 0 - 5.8-15.3 QB ARG 48 - HG LEU 362 far 0 78 0 - 6.2-19.9 QD LYS 80 - HG LEU 362 far 0 85 0 - 6.8-15.7 HG LEU 89 - HG LEU 62 far 0 60 0 - 7.0-11.0 QB LEU 84 - HG LEU 62 far 0 100 0 - 7.0-10.0 HG3 PRO 109 - HG LEU 62 far 0 96 0 - 7.6-12.0 QB LEU 84 - HG LEU 362 far 0 100 0 - 8.4-13.4 QD LYS 80 - HG LEU 62 far 0 85 0 - 8.9-14.6 Violated in 0 structures by 0.00 A. Peak 2282 from c13no.peaks (1.89, 1.39, 26.98 ppm; 4.48 A): 2 out of 11 assignments used, quality = 0.93: QB ALA 61 + HG LEU 62 OK 74 99 75 100 2.7-5.9 8209/2.1=88, 882/884=81...(11) HB3 PRO 112 + HG LEU 62 OK 72 78 93 100 1.4-4.7 ~8210=67, ~2266=65...(31) QB ALA 61 - HG LEU 362 far 10 99 10 - 3.2-8.5 HG LEU 96 - HG LEU 62 far 5 96 5 - 4.4-11.2 HB3 PRO 112 - HG LEU 362 far 2 78 3 - 4.9-9.4 QB ARG 66 - HG LEU 62 far 0 71 0 - 5.1-8.6 HG LEU 96 - HG LEU 362 far 0 96 0 - 5.7-15.0 QB ARG 66 - HG LEU 362 far 0 71 0 - 6.1-11.1 HB3 PRO 109 - HG LEU 62 far 0 100 0 - 6.7-11.1 HB2 LYS 80 - HG LEU 362 far 0 95 0 - 8.9-19.1 HB2 LYS 80 - HG LEU 62 far 0 95 0 - 9.9-14.7 Violated in 3 structures by 0.09 A. Peak 2283 from c13no.peaks (1.31, 1.39, 26.98 ppm; 3.35 A): 1 out of 4 assignments used, quality = 1.00: HB3 LEU 62 + HG LEU 62 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LEU 62 - HG LEU 362 far 5 100 5 - 3.8-7.9 HB3 LEU 89 - HG LEU 62 far 0 87 0 - 5.6-8.7 HB3 LEU 89 - HG LEU 362 far 0 87 0 - 6.4-14.0 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 4 assignments used, quality = 1.00: QD2 LEU 62 + HB3 LEU 62 OK 100 100 100 100 1.9-3.0 3.1=100 QD2 LEU 62 + HB3 LEU 362 OK 29 100 38 78 2.6-6.5 8207/8197=27...(12) QD1 LEU 73 - HB3 LEU 62 far 0 98 0 - 9.0-11.5 QD1 LEU 73 - HB3 LEU 362 far 0 98 0 - 9.9-15.7 Violated in 0 structures by 0.00 A. Peak 2285 from c13no.peaks (1.75, 1.31, 42.19 ppm; 3.17 A): 1 out of 9 assignments used, quality = 1.00: HB2 LEU 62 + HB3 LEU 62 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 62 - HB3 LEU 362 far 0 100 0 - 4.5-8.9 HG LEU 89 - HB3 LEU 62 far 0 85 0 - 5.9-11.0 QB LEU 84 - HB3 LEU 62 far 0 100 0 - 6.3-8.8 HG LEU 89 - HB3 LEU 362 far 0 85 0 - 7.5-15.6 QD LYS 80 - HB3 LEU 62 far 0 98 0 - 7.7-12.6 QD LYS 80 - HB3 LEU 362 far 0 98 0 - 7.9-14.8 HG3 PRO 109 - HB3 LEU 62 far 0 100 0 - 8.1-13.9 QB LEU 84 - HB3 LEU 362 far 0 100 0 - 9.7-13.6 Violated in 0 structures by 0.00 A. Peak 2286 from c13no.peaks (1.31, 1.75, 42.19 ppm; 3.11 A): 1 out of 6 assignments used, quality = 1.00: HB3 LEU 62 + HB2 LEU 62 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 62 - HB2 LEU 362 far 0 100 0 - 4.5-8.9 HB3 LEU 89 - HB2 LEU 62 far 0 87 0 - 5.2-10.4 HB3 LEU 89 - HB2 LEU 345 far 0 86 0 - 7.1-32.0 HB3 LEU 89 - HB2 LEU 362 far 0 87 0 - 8.9-14.4 HB3 LEU 86 - HB2 LEU 345 far 0 75 0 - 9.0-33.7 Violated in 0 structures by 0.00 A. Peak 2287 from c13no.peaks (1.31, 3.78, 58.45 ppm; 3.63 A): 1 out of 5 assignments used, quality = 1.00: HB3 LEU 62 + HA LEU 62 OK 100 100 100 100 2.3-2.8 3.0=100 HB3 LEU 62 - HA LEU 362 far 2 100 3 - 3.4-9.2 HB3 LEU 89 - HA LEU 62 far 0 87 0 - 5.6-9.0 HB3 LEU 89 - HA LEU 345 far 0 66 0 - 5.7-30.3 HB3 LEU 89 - HA LEU 362 far 0 87 0 - 9.1-14.9 Violated in 0 structures by 0.00 A. Peak 2288 from c13no.peaks (0.91, 1.39, 26.98 ppm; 4.63 A): 1 out of 13 assignments used, quality = 0.95: QG1 VAL 88 + HG LEU 62 OK 95 100 95 100 2.5-4.7 8196/2.1=98, 2270/2.1=48...(15) HB3 LEU 96 - HG LEU 62 far 14 97 15 - 4.7-12.8 QG1 VAL 88 - HG LEU 362 far 7 100 8 - 5.2-9.3 HB3 LEU 96 - HG LEU 362 far 7 97 8 - 4.4-16.9 QD1 LEU 93 - HG LEU 62 far 3 68 5 - 3.9-10.0 QG2 ILE 100 - HG LEU 62 far 2 98 3 - 4.5-11.3 QD1 ILE 100 - HG LEU 362 far 2 60 3 - 5.0-15.0 QD1 LEU 93 - HG LEU 362 far 0 68 0 - 5.4-15.0 QD1 ILE 100 - HG LEU 62 far 0 60 0 - 6.0-12.0 QG2 ILE 100 - HG LEU 362 far 0 98 0 - 6.5-14.2 QD1 LEU 118 - HG LEU 62 far 0 76 0 - 6.9-10.6 QD2 LEU 118 - HG LEU 62 far 0 99 0 - 7.0-10.8 QD2 LEU 86 - HG LEU 362 far 0 85 0 - 9.9-17.5 Violated in 1 structures by 0.01 A. Peak 2289 from c13no.peaks (3.97, 0.29, 24.07 ppm; 4.22 A increased from 3.55 A): 3 out of 14 assignments used, quality = 0.94: HA PRO 112 + QD2 LEU 62 OK 84 96 88 100 2.5-4.3 3746=89, 2.3/8210=84...(24) HA PHE 92 + QD2 LEU 62 OK 40 71 58 99 1.5-5.7 3.0/8212=56, 3.7/2308=50...(17) HA GLN 59 + QD2 LEU 62 OK 33 96 35 100 3.6-5.3 2196/2.1=65, 2198/3.1=63...(20) HA PHE 92 - QD2 LEU 362 poor 16 71 38 61 2.6-9.6 3.6/1173=14...(10) HA GLN 59 - QD2 LEU 362 far 12 96 13 - 3.8-8.9 HA GLN 91 - QD2 LEU 62 far 7 100 8 - 4.5-8.8 HA GLN 91 - QD2 LEU 362 poor 6 100 25 26 2.7-12.9 3.6/1172=10, 1863/1173=8...(4) HA PRO 112 - QD2 LEU 362 far 0 96 0 - 6.0-8.8 HB3 SER 111 - QD2 LEU 62 far 0 68 0 - 6.3-8.4 HA ARG 46 - QD2 LEU 362 far 0 95 0 - 7.9-17.5 HA GLN 82 - QD2 LEU 62 far 0 92 0 - 8.6-11.7 HB3 SER 111 - QD2 LEU 362 far 0 68 0 - 8.7-12.2 HA GLN 105 - QD2 LEU 62 far 0 99 0 - 9.0-13.1 HA GLN 82 - QD2 LEU 362 far 0 92 0 - 9.7-15.3 Violated in 0 structures by 0.00 A. Peak 2290 from c13no.peaks (3.97, 0.48, 25.37 ppm; 3.56 A): 2 out of 14 assignments used, quality = 0.94: HA GLN 59 + QD1 LEU 62 OK 90 96 95 99 1.6-4.0 2196=59, 2198/3.1=46...(20) HA PRO 112 + QD1 LEU 62 OK 43 96 45 100 1.4-4.8 3746/2.1=47, 2.3/3792=46...(22) HA PHE 92 - QD1 LEU 62 poor 19 71 28 - 3.0-7.0 HA GLN 59 - QD1 LEU 362 far 17 96 18 - 2.1-7.4 HA PHE 92 - QD1 LEU 362 poor 14 71 43 47 1.2-10.0 3.0/2277=8, 1042/8267=8...(13) HA GLN 91 - QD1 LEU 362 far 12 100 13 - 3.4-13.4 HA PRO 112 - QD1 LEU 362 far 0 96 0 - 5.5-8.5 HB3 SER 111 - QD1 LEU 62 far 0 68 0 - 6.5-9.1 HA GLN 91 - QD1 LEU 62 far 0 100 0 - 6.9-10.6 HA GLN 105 - QD1 LEU 62 far 0 99 0 - 7.2-13.6 QA GLY 121 - QD1 LEU 62 far 0 98 0 - 9.3-11.2 HB3 SER 111 - QD1 LEU 362 far 0 68 0 - 9.4-12.1 HA GLN 105 - QD1 LEU 362 far 0 99 0 - 9.6-17.1 QA GLY 106 - QD1 LEU 62 far 0 90 0 - 9.7-14.8 Violated in 1 structures by 0.01 A. Peak 2291 from c13no.peaks (3.97, 1.39, 26.98 ppm; 5.04 A increased from 4.48 A): 3 out of 10 assignments used, quality = 1.00: HA GLN 59 + HG LEU 62 OK 96 96 100 100 1.9-5.2 877/884=88, 2198/3.0=83...(17) HA PRO 112 + HG LEU 62 OK 84 96 88 100 2.7-5.6 3746/2.1=86, 3745/2.1=73...(21) HA PHE 92 + HG LEU 62 OK 44 71 63 99 3.6-7.0 ~8212=51, ~3238=47...(15) HA PHE 92 - HG LEU 362 poor 16 71 38 61 1.2-13.5 3.7/2298=15, 3228/2.1=15...(9) HA GLN 59 - HG LEU 362 far 7 96 8 - 4.3-10.4 HA GLN 91 - HG LEU 362 lone 3 100 25 12 3.3-17.6 ~2312=5, 3219/2280=4, 2289/2.1=3 HA PRO 112 - HG LEU 362 far 0 96 0 - 6.5-10.9 HA GLN 91 - HG LEU 62 far 0 100 0 - 6.8-11.2 HB3 SER 111 - HG LEU 62 far 0 68 0 - 7.4-10.4 HA GLN 105 - HG LEU 62 far 0 99 0 - 9.8-15.5 Violated in 0 structures by 0.00 A. Peak 2292 from c13no.peaks (7.74, 3.78, 58.45 ppm; 4.47 A): 1 out of 11 assignments used, quality = 0.92: H ALA 63 + HA LEU 62 OK 92 92 100 100 3.2-3.6 3.6=100 H HIS 51 - HA LEU 62 far 11 87 13 - 3.4-10.2 H HIS 51 - HA LEU 362 far 9 87 10 - 2.3-17.7 H ALA 63 - HA LEU 362 far 0 92 0 - 5.7-10.5 H GLU 90 - HA LEU 362 far 0 100 0 - 6.0-16.0 H GLU 90 - HA LEU 62 far 0 100 0 - 6.3-9.5 H ALA 117 - HA LEU 362 far 0 89 0 - 7.5-15.1 H ALA 117 - HA LEU 62 far 0 89 0 - 7.6-10.6 H GLU 90 - HA LEU 345 far 0 82 0 - 7.9-29.1 H THR 56 - HA LEU 362 far 0 65 0 - 8.7-17.2 H ALA 63 - HA LEU 345 far 0 71 0 - 9.9-22.5 Violated in 0 structures by 0.00 A. Peak 2293 from c13no.peaks (8.65, 3.78, 58.45 ppm; 4.22 A): 2 out of 7 assignments used, quality = 0.91: H LEU 65 + HA LEU 62 OK 84 85 100 99 2.9-4.3 203=68, 2400/2368=45...(11) H ARG 66 + HA LEU 62 OK 45 63 78 92 3.4-5.0 4.6/203=37, 4.3/2356=27...(12) HE ARG 44 - HA LEU 45 far 0 71 0 - 5.6-7.2 H LEU 65 - HA LEU 362 far 0 85 0 - 6.3-12.1 H ARG 66 - HA LEU 362 far 0 63 0 - 8.2-12.0 H ARG 66 - HA LEU 345 far 0 45 0 - 9.2-26.2 H LEU 65 - HA LEU 345 far 0 64 0 - 9.4-25.9 Violated in 3 structures by 0.01 A. Peak 2294 from c13no.peaks (8.14, 3.78, 58.45 ppm; 3.51 A): 3 out of 10 assignments used, quality = 0.94: H LEU 62 + HA LEU 62 OK 85 85 100 100 2.6-2.9 2.9=100 H LEU 45 + HA LEU 45 OK 45 45 100 100 2.8-2.9 3.0=100 H GLN 64 + HA LEU 62 OK 24 97 33 77 3.5-5.4 180/3.6=49, 201/203=33...(8) H LEU 93 - HA LEU 62 far 0 100 0 - 4.2-8.7 HE1 HIS 51 - HA LEU 362 far 0 85 0 - 5.5-21.4 H LEU 62 - HA LEU 362 far 0 85 0 - 6.1-10.8 H LEU 93 - HA LEU 362 far 0 100 0 - 6.5-14.8 H GLN 64 - HA LEU 362 far 0 97 0 - 6.9-12.3 HE1 HIS 51 - HA LEU 62 far 0 85 0 - 7.9-15.9 H GLN 64 - HA LEU 345 far 0 78 0 - 8.6-24.7 Violated in 0 structures by 0.00 A. Peak 2295 from c13no.peaks (8.52, 1.75, 42.19 ppm; 5.50 A increased from 5.22 A): 2 out of 10 assignments used, quality = 0.74: H GLN 59 + HB2 LEU 62 OK 51 68 75 100 4.9-6.4 2.9/2198=93, 838=68...(12) H ALA 116 + HB2 LEU 62 OK 46 97 48 100 4.0-9.3 978/3.1=83, ~8139=75...(8) H GLN 59 - HB2 LEU 362 far 7 68 10 - 3.7-12.1 H LEU 89 - HB2 LEU 62 far 5 99 5 - 5.7-9.4 H ALA 116 - HB2 LEU 362 far 5 97 5 - 5.7-13.4 H LEU 89 - HB2 LEU 362 far 0 99 0 - 7.8-14.4 H LEU 89 - HB2 LEU 345 far 0 98 0 - 9.0-30.3 H LEU 68 - HB2 LEU 62 far 0 100 0 - 9.4-10.9 H LEU 68 - HB2 LEU 45 far 0 100 0 - 9.6-12.0 H GLN 101 - HB2 LEU 62 far 0 85 0 - 10.0-16.0 Violated in 14 structures by 0.48 A. Peak 2296 from c13no.peaks (7.75, 1.31, 42.19 ppm; 4.27 A): 1 out of 10 assignments used, quality = 0.80: H ALA 63 + HB3 LEU 62 OK 80 81 100 100 2.7-4.3 901=79, 899/1.8=76...(8) H GLY 94 - HB3 LEU 362 far 12 68 18 - 4.0-18.2 H HIS 51 - HB3 LEU 362 far 9 73 13 - 2.5-16.8 H GLU 90 - HB3 LEU 362 far 2 100 3 - 4.6-16.3 H ALA 63 - HB3 LEU 362 far 2 81 3 - 4.5-11.4 H ALA 117 - HB3 LEU 62 far 0 97 0 - 4.9-10.4 H HIS 51 - HB3 LEU 62 far 0 73 0 - 5.6-12.5 H GLU 90 - HB3 LEU 62 far 0 100 0 - 6.1-11.2 H ALA 117 - HB3 LEU 362 far 0 97 0 - 6.6-14.2 H GLY 94 - HB3 LEU 62 far 0 68 0 - 6.9-12.3 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 9 assignments used, quality = 0.00: H ALA 116 - HB3 LEU 62 far 15 97 15 - 4.0-9.0 H LEU 89 - HB3 LEU 62 far 7 99 8 - 4.3-8.7 H GLN 59 - HB3 LEU 362 far 2 68 3 - 5.0-13.0 H GLN 59 - HB3 LEU 62 far 0 68 0 - 5.2-8.1 H ALA 116 - HB3 LEU 362 far 0 97 0 - 5.6-12.7 H LEU 89 - HB3 LEU 362 far 0 99 0 - 6.5-13.6 H LEU 68 - HB3 LEU 62 far 0 100 0 - 8.3-10.5 H GLN 101 - HB3 LEU 362 far 0 85 0 - 8.8-21.0 H LEU 68 - HB3 LEU 362 far 0 100 0 - 8.9-15.8 Violated in 19 structures by 1.55 A. Peak 2298 from c13no.peaks (6.93, 1.39, 26.98 ppm; 5.24 A): 2 out of 6 assignments used, quality = 0.98: QD PHE 92 + HG LEU 62 OK 97 97 100 100 1.2-4.3 147/2.1=78, ~166=63...(25) QD PHE 92 + HG LEU 362 OK 36 97 40 93 2.5-10.3 ~8216=73, ~8307=21...(12) H LEU 96 - HG LEU 362 poor 20 99 20 - 3.7-16.2 HE22 GLN 59 - HG LEU 62 poor 19 93 20 - 4.8-7.8 HE22 GLN 59 - HG LEU 362 far 5 93 5 - 3.5-11.3 H LEU 96 - HG LEU 62 far 0 99 0 - 6.3-10.7 Violated in 3 structures by 0.02 A. Peak 2299 from c13no.peaks (7.75, 1.39, 26.98 ppm; 5.50 A increased from 4.90 A): 1 out of 10 assignments used, quality = 0.81: H ALA 63 + HG LEU 62 OK 81 81 100 100 4.3-5.4 2296/3.0=89, 176/884=85...(9) H GLY 94 - HG LEU 362 poor 17 68 25 - 2.1-17.7 H HIS 51 - HG LEU 362 far 11 73 15 - 3.2-16.2 H ALA 63 - HG LEU 362 far 6 81 8 - 4.5-10.8 H HIS 51 - HG LEU 62 far 6 73 8 - 4.4-13.0 H ALA 117 - HG LEU 62 far 5 97 5 - 4.7-8.3 H GLY 94 - HG LEU 62 far 3 68 5 - 5.0-11.1 H GLU 90 - HG LEU 362 far 2 100 3 - 4.1-16.4 H GLU 90 - HG LEU 62 far 0 100 0 - 6.9-10.6 H ALA 117 - HG LEU 362 far 0 97 0 - 8.9-13.1 Violated in 1 structures by 0.00 A. Peak 2300 from c13no.peaks (8.14, 1.39, 26.98 ppm; 4.25 A increased from 3.77 A): 1 out of 8 assignments used, quality = 0.85: H LEU 62 + HG LEU 62 OK 85 85 100 100 2.2-4.6 884=85, 889/2.1=69...(15) H LEU 93 - HG LEU 62 poor 20 100 20 - 1.9-9.5 H LEU 93 - HG LEU 362 far 10 100 10 - 3.3-15.9 H GLN 64 - HG LEU 362 far 0 97 0 - 5.5-12.4 H GLN 64 - HG LEU 62 far 0 97 0 - 5.7-7.7 H LEU 62 - HG LEU 362 far 0 85 0 - 5.8-9.5 HE1 HIS 51 - HG LEU 362 far 0 85 0 - 7.4-19.6 HE1 HIS 51 - HG LEU 62 far 0 85 0 - 8.4-18.2 Violated in 6 structures by 0.06 A. Peak 2301 from c13no.peaks (6.92, 0.48, 25.37 ppm; 4.44 A): 4 out of 11 assignments used, quality = 1.00: QD PHE 92 + QD1 LEU 62 OK 100 100 100 100 1.6-4.2 2308/2.1=74, 2.2/8307=52...(25) HE22 GLN 59 + QD1 LEU 62 OK 72 100 73 99 2.3-5.5 856/8301=69, 1.7/852=46...(13) HZ PHE 92 + QD1 LEU 62 OK 66 73 93 97 2.2-4.7 2.2/8307=52, 176/8301=48...(12) QD PHE 92 + QD1 LEU 362 OK 54 100 58 94 1.4-7.7 ~8216=56, 152/8265=29...(17) HE22 GLN 59 - QD1 LEU 362 poor 20 100 20 - 2.9-8.5 HZ PHE 92 - QD1 LEU 362 far 13 73 18 - 3.3-7.4 H PHE 50 - QD1 LEU 362 far 6 81 8 - 4.7-13.7 H LEU 96 - QD1 LEU 362 lone 2 85 35 6 1.8-12.1 3.3/2270=2, 432/2303=1 H LEU 96 - QD1 LEU 62 far 0 85 0 - 5.3-9.5 H PHE 50 - QD1 LEU 62 far 0 81 0 - 7.6-12.5 HE22 GLN 107 - QD1 LEU 62 far 0 90 0 - 8.7-13.3 Violated in 0 structures by 0.00 A. Peak 2302 from c13no.peaks (7.03, 0.48, 25.37 ppm; 4.95 A): 2 out of 6 assignments used, quality = 0.91: QE PHE 92 + QD1 LEU 62 OK 83 83 100 100 1.6-3.3 1657/1619=74, 166/2.1=69...(25) QE PHE 92 + QD1 LEU 362 OK 45 83 58 95 1.3-6.4 ~8215=73, 166/2260=19...(16) QD PHE 50 - QD1 LEU 62 poor 19 100 33 58 3.8-8.4 277/1596=37, 2309/2.1=19...(4) QD PHE 50 - QD1 LEU 362 poor 11 100 43 26 1.2-9.4 277/1596=13, 2309/2260=5...(5) HD2 HIS 51 - QD1 LEU 362 far 7 99 8 - 4.7-13.6 HD2 HIS 51 - QD1 LEU 62 far 2 99 3 - 5.5-13.0 Violated in 0 structures by 0.00 A. Peak 2303 from c13no.peaks (7.75, 0.48, 25.37 ppm; 4.87 A increased from 4.58 A): 2 out of 8 assignments used, quality = 0.81: H ALA 63 + QD1 LEU 62 OK 65 65 100 100 2.5-5.3 2296/3.1=74, 2299/2.1=61...(12) H ALA 117 + QD1 LEU 62 OK 45 100 45 100 4.6-6.4 1294/1619=88, 1299=87...(8) H ALA 63 - QD1 LEU 362 poor 15 65 23 - 1.8-8.4 H GLY 94 - QD1 LEU 362 poor 9 83 40 26 1.5-13.5 437/2277=8, 422/2304=7...(6) H GLU 90 - QD1 LEU 362 far 7 99 8 - 5.1-13.0 H GLY 94 - QD1 LEU 62 far 6 83 8 - 4.2-10.3 H GLU 90 - QD1 LEU 62 far 0 99 0 - 6.1-9.4 H ALA 117 - QD1 LEU 362 far 0 100 0 - 7.4-10.0 Violated in 1 structures by 0.01 A. Peak 2304 from c13no.peaks (8.13, 0.48, 25.37 ppm; 4.22 A): 1 out of 8 assignments used, quality = 0.95: H LEU 62 + QD1 LEU 62 OK 95 95 100 100 1.3-3.7 889=93, 884/2.1=88...(21) H LEU 93 - QD1 LEU 62 poor 20 100 20 - 1.8-8.5 H LEU 62 - QD1 LEU 362 poor 19 95 20 - 2.9-6.9 H LEU 93 - QD1 LEU 362 poor 13 100 28 47 2.4-12.3 1173/2.1=17, 444/2277=11...(7) H GLN 64 - QD1 LEU 362 far 5 100 5 - 3.0-9.2 H GLN 64 - QD1 LEU 62 far 2 100 3 - 4.7-7.0 HE1 HIS 51 - QD1 LEU 362 far 0 71 0 - 7.7-14.7 HE1 HIS 51 - QD1 LEU 62 far 0 71 0 - 8.5-14.7 Violated in 0 structures by 0.00 A. Peak 2305 from c13no.peaks (8.52, 0.48, 25.37 ppm; 5.01 A increased from 4.22 A): 2 out of 10 assignments used, quality = 0.93: H ALA 116 + QD1 LEU 62 OK 83 97 85 100 2.6-5.6 2.9/1619=93, 978=93...(16) H GLN 59 + QD1 LEU 62 OK 61 68 90 100 3.6-5.7 2.9/2196=74, 842=50...(19) H GLN 59 - QD1 LEU 362 far 12 68 18 - 4.0-8.5 H LEU 89 - QD1 LEU 62 far 5 99 5 - 5.2-7.8 H GLN 101 - QD1 LEU 362 far 0 85 0 - 6.2-15.1 H ALA 116 - QD1 LEU 362 far 0 97 0 - 6.3-9.4 H LEU 89 - QD1 LEU 362 far 0 99 0 - 6.3-11.0 H GLN 101 - QD1 LEU 62 far 0 85 0 - 7.2-12.8 H LEU 68 - QD1 LEU 362 far 0 100 0 - 8.5-11.9 H LEU 68 - QD1 LEU 62 far 0 100 0 - 9.0-11.0 Violated in 1 structures by 0.00 A. Peak 2306 from c13no.peaks (8.65, 0.48, 25.37 ppm; 5.40 A): 1 out of 4 assignments used, quality = 0.24: H LEU 65 + QD1 LEU 62 OK 24 85 30 94 5.2-7.3 2315/2.1=75, 203/4.0=62 H LEU 65 - QD1 LEU 362 far 6 85 8 - 4.7-8.2 H ARG 66 - QD1 LEU 362 far 5 63 8 - 5.5-9.7 H ARG 66 - QD1 LEU 62 far 2 63 3 - 5.9-7.7 Violated in 19 structures by 1.24 A. Peak 2307 from c13no.peaks (8.95, 0.48, 25.37 ppm; 5.45 A increased from 4.85 A): 1 out of 5 assignments used, quality = 0.87: H GLU 113 + QD1 LEU 62 OK 87 87 100 100 3.5-5.5 2316/2.1=85, 1274=84...(19) H GLU 113 - QD1 LEU 362 far 4 87 5 - 5.8-9.1 H GLY 110 - QD1 LEU 62 far 0 63 0 - 7.1-10.5 H VAL 88 - QD1 LEU 62 far 0 95 0 - 7.2-9.3 H VAL 88 - QD1 LEU 362 far 0 95 0 - 7.4-12.2 Violated in 6 structures by 0.04 A. Peak 2308 from c13no.peaks (6.92, 0.29, 24.07 ppm; 3.79 A): 1 out of 10 assignments used, quality = 1.00: QD PHE 92 + QD2 LEU 62 OK 100 100 100 100 1.3-3.7 147=82, 2.2/166=49...(26) QD PHE 92 - QD2 LEU 362 poor 18 100 23 80 3.6-6.9 152/8264=20, 147=18...(16) H LEU 96 - QD2 LEU 362 far 15 85 18 - 2.5-12.7 H PHE 50 - QD2 LEU 362 far 10 81 13 - 2.7-14.1 HZ PHE 92 - QD2 LEU 62 far 9 73 13 - 3.4-6.7 HE22 GLN 59 - QD2 LEU 362 far 7 100 8 - 4.1-10.1 HE22 GLN 59 - QD2 LEU 62 far 0 100 0 - 4.6-7.8 H LEU 96 - QD2 LEU 62 far 0 85 0 - 4.8-9.9 HZ PHE 92 - QD2 LEU 362 far 0 73 0 - 5.1-8.6 H PHE 50 - QD2 LEU 62 far 0 81 0 - 5.1-10.7 Violated in 0 structures by 0.00 A. Peak 2309 from c13no.peaks (7.03, 0.29, 24.07 ppm; 4.52 A increased from 4.26 A): 2 out of 6 assignments used, quality = 0.95: QE PHE 92 + QD2 LEU 62 OK 93 93 100 100 1.6-5.0 166=87, 2.2/2308=74...(25) QD PHE 50 + QD2 LEU 62 OK 28 97 30 97 2.5-7.5 281/2374=69, 284/2261=56...(9) QE PHE 92 - QD2 LEU 362 far 14 93 15 - 3.6-6.8 HD2 HIS 51 - QD2 LEU 362 far 10 100 10 - 3.8-15.5 QD PHE 50 - QD2 LEU 362 poor 6 97 28 22 1.3-10.1 3240/3228=8, 284/8281=6...(5) HD2 HIS 51 - QD2 LEU 62 far 0 100 0 - 5.4-13.0 Violated in 3 structures by 0.04 A. Peak 2310 from c13no.peaks (7.37, 0.29, 24.07 ppm; 5.50 A increased from 5.32 A): 1 out of 8 assignments used, quality = 0.62: QE PHE 47 + QD2 LEU 62 OK 62 100 63 100 4.7-6.8 319/2374=87...(11) QE PHE 47 - QD2 LEU 362 far 10 100 10 - 5.1-10.2 H ILE 100 - QD2 LEU 362 far 2 100 3 - 6.1-16.5 H GLU 67 - QD2 LEU 62 far 2 78 3 - 6.0-8.1 H GLU 67 - QD2 LEU 362 far 0 78 0 - 7.5-10.9 H ILE 100 - QD2 LEU 62 far 0 100 0 - 8.3-14.8 H ARG 103 - QD2 LEU 362 far 0 98 0 - 9.5-16.8 H ARG 103 - QD2 LEU 62 far 0 98 0 - 9.8-15.4 Violated in 19 structures by 0.67 A. Peak 2311 from c13no.peaks (7.75, 0.29, 24.07 ppm; 4.92 A increased from 4.37 A): 1 out of 10 assignments used, quality = 0.81: H ALA 63 + QD2 LEU 62 OK 81 81 100 100 2.0-4.9 3.6/779=85, 904=76...(15) H GLY 94 - QD2 LEU 62 poor 18 68 35 75 3.3-8.5 4.6/1173=34, 437/3238=28...(7) H GLY 94 - QD2 LEU 362 poor 17 68 25 - 1.4-13.0 H ALA 63 - QD2 LEU 362 far 12 81 15 - 3.7-7.5 H HIS 51 - QD2 LEU 362 far 11 73 15 - 1.8-13.5 H GLU 90 - QD2 LEU 362 far 10 100 10 - 4.1-11.8 H GLU 90 - QD2 LEU 62 far 10 100 10 - 4.2-7.5 H HIS 51 - QD2 LEU 62 poor 8 73 28 38 3.7-10.9 2406/2374=28, 4.5/2309=12 H ALA 117 - QD2 LEU 62 far 0 97 0 - 5.9-7.9 H ALA 117 - QD2 LEU 362 far 0 97 0 - 7.6-11.1 Violated in 3 structures by 0.01 A. Peak 2312 from c13no.peaks (7.93, 0.29, 24.07 ppm; 5.15 A): 1 out of 6 assignments used, quality = 0.42: H GLN 91 + QD2 LEU 62 OK 42 99 43 99 2.9-7.3 1159/8196=68...(9) H ALA 115 - QD2 LEU 62 far 10 81 13 - 4.7-6.9 H GLN 91 - QD2 LEU 362 poor 6 99 25 22 3.4-11.5 413/1172=14, 1154/8281=4...(4) H ALA 115 - QD2 LEU 362 far 0 81 0 - 7.7-11.1 H VAL 119 - QD2 LEU 62 far 0 76 0 - 8.0-10.2 H VAL 119 - QD2 LEU 362 far 0 76 0 - 9.7-12.8 Violated in 19 structures by 1.31 A. Peak 2313 from c13no.peaks (8.14, 0.29, 24.07 ppm; 3.99 A increased from 3.76 A): 2 out of 8 assignments used, quality = 0.91: H LEU 62 + QD2 LEU 62 OK 85 85 100 100 2.5-4.1 888=85, 884/2.1=75...(26) H LEU 93 + QD2 LEU 62 OK 40 100 43 95 1.3-7.4 440/2308=42, 444/3238=38...(12) H LEU 93 - QD2 LEU 362 far 17 100 18 - 3.6-11.5 H GLN 64 - QD2 LEU 62 far 5 97 5 - 3.8-6.6 H LEU 62 - QD2 LEU 362 far 2 85 3 - 4.6-7.3 H GLN 64 - QD2 LEU 362 far 0 97 0 - 4.9-9.6 HE1 HIS 51 - QD2 LEU 362 far 0 85 0 - 6.6-17.3 HE1 HIS 51 - QD2 LEU 62 far 0 85 0 - 7.9-15.5 Violated in 4 structures by 0.03 A. Peak 2314 from c13no.peaks (8.52, 0.29, 24.07 ppm; 4.33 A): 1 out of 10 assignments used, quality = 0.32: H LEU 89 + QD2 LEU 62 OK 32 99 33 100 3.5-5.7 3.0/8214=79, 4.1/8196=66...(11) H ALA 116 - QD2 LEU 62 far 2 97 3 - 4.2-6.3 H GLN 59 - QD2 LEU 62 far 0 68 0 - 5.7-7.4 H GLN 59 - QD2 LEU 362 far 0 68 0 - 5.8-9.8 H GLN 101 - QD2 LEU 362 far 0 85 0 - 6.1-15.2 H LEU 89 - QD2 LEU 362 far 0 99 0 - 6.1-10.3 H ALA 116 - QD2 LEU 362 far 0 97 0 - 6.7-9.7 H LEU 68 - QD2 LEU 62 far 0 100 0 - 7.6-9.2 H GLN 101 - QD2 LEU 62 far 0 85 0 - 7.6-13.5 H LEU 68 - QD2 LEU 362 far 0 100 0 - 8.5-13.0 Violated in 20 structures by 0.71 A. Peak 2315 from c13no.peaks (8.64, 0.29, 24.07 ppm; 5.50 A increased from 4.60 A): 1 out of 2 assignments used, quality = 0.95: H LEU 65 + QD2 LEU 62 OK 95 95 100 100 4.1-5.6 938=94, 2400/2361=82...(10) H LEU 65 - QD2 LEU 362 far 5 95 5 - 5.9-9.4 Violated in 8 structures by 0.08 A. Peak 2316 from c13no.peaks (8.94, 0.29, 24.07 ppm; 5.02 A increased from 4.73 A): 1 out of 5 assignments used, quality = 0.93: H GLU 113 + QD2 LEU 62 OK 93 96 98 100 2.3-5.0 1275=87, 3.7/8210=82...(22) H VAL 88 - QD2 LEU 62 far 13 85 15 - 5.0-6.8 H GLU 113 - QD2 LEU 362 far 7 96 8 - 5.2-9.2 H VAL 88 - QD2 LEU 362 far 0 85 0 - 7.3-11.0 H GLY 110 - QD2 LEU 62 far 0 78 0 - 7.9-10.3 Violated in 5 structures by 0.06 A. Peak 2317 from c13no.peaks (9.16, 0.29, 24.07 ppm; 5.46 A increased from 4.60 A): 2 out of 2 assignments used, quality = 0.99: H PHE 92 + QD2 LEU 62 OK 98 98 100 100 1.5-5.9 1170/2261=85...(19) H PHE 92 + QD2 LEU 362 OK 28 98 35 83 2.7-10.2 1166/8266=36, 1172=25...(11) Violated in 3 structures by 0.02 A. Peak 2318 from c13no.peaks (7.73, 4.10, 55.75 ppm; 3.53 A): 1 out of 9 assignments used, quality = 1.00: H ALA 63 + HA ALA 63 OK 100 100 100 100 2.7-2.9 3.0=100 H ALA 117 - HA ALA 363 far 3 65 5 - 4.0-17.5 H HIS 51 - HA ALA 363 far 2 99 3 - 2.8-17.6 H ALA 63 - HA ALA 363 far 0 100 0 - 5.0-11.5 H THR 56 - HA ALA 363 far 0 89 0 - 6.5-18.1 H ALA 117 - HA ALA 63 far 0 65 0 - 6.5-14.8 H GLU 90 - HA ALA 363 far 0 93 0 - 6.8-18.3 H HIS 51 - HA ALA 63 far 0 99 0 - 8.0-11.7 H GLU 90 - HA ALA 63 far 0 93 0 - 9.9-12.8 Violated in 0 structures by 0.00 A. Peak 2319 from c13no.peaks (8.67, 4.10, 55.75 ppm; 4.50 A increased from 4.23 A): 1 out of 2 assignments used, quality = 0.94: H ARG 66 + HA ALA 63 OK 94 98 100 96 3.3-4.4 213=67, 208/3.6=34...(8) H ARG 66 - HA ALA 363 far 0 98 0 - 6.9-13.7 Violated in 3 structures by 0.04 A. Peak 2320 from c13no.peaks (8.11, 4.10, 55.75 ppm; 3.93 A): 1 out of 7 assignments used, quality = 0.78: H GLN 64 + HA ALA 63 OK 78 78 100 100 3.4-3.6 3.6=100 H GLN 64 - HA ALA 363 far 2 78 3 - 3.5-13.7 H LEU 62 - HA ALA 63 far 0 95 0 - 4.8-5.7 H LEU 62 - HA ALA 363 far 0 95 0 - 4.8-10.8 H LEU 93 - HA ALA 363 far 0 65 0 - 7.2-19.3 H LEU 93 - HA ALA 63 far 0 65 0 - 8.1-12.8 H LEU 45 - HA ALA 363 far 0 100 0 - 9.4-23.5 Violated in 0 structures by 0.00 A. Peak 2321 from c13no.peaks (2.75, 1.55, 18.36 ppm; 4.14 A increased from 3.90 A): 1 out of 10 assignments used, quality = 0.84: HG2 GLN 64 + QB ALA 63 OK 84 85 100 99 2.6-4.3 2326=66, 2339/1697=62...(7) HB3 ASP 120 - QB ALA 117 poor 19 36 53 - 4.2-5.7 HG2 GLN 64 - QB ALA 417 far 5 48 10 - 2.5-16.0 HG2 GLN 64 - QB ALA 363 far 4 85 5 - 1.9-12.7 HB3 ASP 120 - QB ALA 363 far 2 68 3 - 4.5-16.6 HA ARG 44 - QB ALA 363 far 0 96 0 - 6.6-17.3 HB3 ASP 120 - QB ALA 63 far 0 68 0 - 6.7-13.9 HB3 ASP 120 - QB ALA 417 far 0 36 0 - 7.9-16.6 HG2 GLN 64 - QB ALA 117 far 0 48 0 - 9.2-15.1 HB3 TRP 72 - QB ALA 363 far 0 87 0 - 9.4-18.8 Violated in 1 structures by 0.02 A. Peak 2322 from c13no.peaks (2.72, 2.14, 29.07 ppm; 3.40 A): 2 out of 18 assignments used, quality = 1.00: HG2 GLN 64 + HB3 GLN 64 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 GLN 71 + QB GLN 71 OK 74 74 100 100 2.1-2.4 2.5=100 HB3 ASP 120 - HB2 GLU 360 far 3 55 5 - 2.4-19.7 HG2 GLN 64 - HB2 GLU 60 far 1 56 3 - 3.5-6.8 HG2 GLN 71 - QB GLU 67 far 0 53 0 - 4.9-6.2 HG2 GLN 64 - QB GLU 67 far 0 68 0 - 5.0-6.7 HG2 GLN 64 - HB2 GLU 360 far 0 56 0 - 5.1-15.8 QB PRO 40 - QB GLN 71 far 0 83 0 - 5.2-6.4 HG2 GLN 64 - QB GLU 367 far 0 68 0 - 5.5-18.6 HA ARG 44 - QB GLN 71 far 0 87 0 - 5.5-6.8 HB3 ASP 120 - HB3 GLN 364 far 0 100 0 - 5.5-22.7 HA ARG 44 - QB GLU 367 far 0 64 0 - 5.8-23.2 HG2 GLN 64 - HB3 GLN 364 far 0 100 0 - 7.5-19.0 HB3 ASP 120 - HB2 GLU 60 far 0 55 0 - 7.9-12.7 HB3 ASP 120 - QB GLU 367 far 0 67 0 - 8.4-22.4 HG2 GLN 71 - HB3 GLN 64 far 0 87 0 - 8.5-10.0 QB PRO 40 - QB GLU 367 far 0 61 0 - 9.4-23.9 HA ARG 44 - QB GLU 67 far 0 64 0 - 9.5-10.7 Violated in 0 structures by 0.00 A. Peak 2323 from c13no.peaks (2.14, 2.28, 29.07 ppm; 2.84 A): 1 out of 13 assignments used, quality = 1.00: HB3 GLN 64 + HB2 GLN 64 OK 100 100 100 100 1.8-1.8 1.8=100 QG GLU 53 - HB2 GLN 364 far 5 99 5 - 2.4-18.4 QB GLU 67 - HB2 GLN 64 far 0 76 0 - 4.2-5.9 HB2 LEU 68 - HB2 GLN 64 far 0 87 0 - 4.5-7.8 QG GLU 53 - HB2 GLN 64 far 0 99 0 - 4.8-9.4 HB2 GLU 60 - HB2 GLN 64 far 0 85 0 - 5.4-9.0 QB GLU 85 - HB2 GLN 364 far 0 78 0 - 5.5-18.5 QB GLU 67 - HB2 GLN 364 far 0 76 0 - 5.8-18.9 HB2 GLU 60 - HB2 GLN 364 far 0 85 0 - 6.9-18.0 HB3 GLN 64 - HB2 GLN 364 far 0 100 0 - 8.8-20.0 QB GLN 71 - HB2 GLN 64 far 0 100 0 - 9.0-11.4 HB2 LEU 68 - HB2 GLN 364 far 0 87 0 - 9.7-22.5 QG GLU 90 - HB2 GLN 364 far 0 100 0 - 10.0-20.7 Violated in 0 structures by 0.00 A. Peak 2324 from c13no.peaks (2.48, 2.28, 29.07 ppm; 3.44 A): 1 out of 10 assignments used, quality = 1.00: HG3 GLN 64 + HB2 GLN 64 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 GLN 59 - HB2 GLN 364 far 0 63 0 - 5.6-14.1 HG2 GLN 59 - HB2 GLN 364 far 0 71 0 - 6.5-15.4 HG2 GLU 113 - HB2 GLN 364 far 0 96 0 - 6.7-17.1 HG3 GLN 64 - HB2 GLN 364 far 0 100 0 - 7.0-18.8 HG2 GLU 113 - HB2 GLN 64 far 0 96 0 - 7.1-15.2 HG3 GLN 71 - HB2 GLN 64 far 0 63 0 - 8.8-11.4 HG2 GLN 59 - HB2 GLN 64 far 0 71 0 - 8.8-12.9 HG3 GLN 59 - HB2 GLN 64 far 0 63 0 - 9.1-12.7 QB GLU 90 - HB2 GLN 364 far 0 99 0 - 9.4-19.1 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 4 assignments used, quality = 1.00: HG2 GLN 64 + HG3 GLN 64 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ASP 120 - HG3 GLN 364 far 0 97 0 - 3.5-21.5 HG2 GLN 64 - HG3 GLN 364 far 0 100 0 - 5.8-18.5 HG2 GLN 71 - HG3 GLN 364 far 0 76 0 - 9.9-26.4 Violated in 0 structures by 0.00 A. Peak 2326 from c13no.peaks (1.56, 2.73, 34.43 ppm; 4.37 A increased from 4.11 A): 1 out of 5 assignments used, quality = 0.92: QB ALA 63 + HG2 GLN 64 OK 92 92 100 100 2.6-4.3 2321=78, 911/907=76...(7) QG ARG 66 - HG2 GLN 364 far 5 65 8 - 2.8-15.2 QB ALA 63 - HG2 GLN 364 far 5 92 5 - 1.9-12.7 QG ARG 66 - HG2 GLN 64 far 0 65 0 - 5.2-6.7 HB2 LEU 96 - HG2 GLN 64 far 0 83 0 - 9.6-14.3 Violated in 1 structures by 0.01 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 364 far 0 89 0 - 10.0-19.3 Violated in 20 structures by 11.67 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 364 far 0 89 0 - 8.9-19.1 QD2 LEU 87 - HB2 GLN 64 far 0 89 0 - 9.5-11.0 Violated in 20 structures by 5.45 A. Peak 2329 from c13no.peaks (4.30, 2.73, 34.43 ppm; 4.55 A): 1 out of 6 assignments used, quality = 0.86: HA ALA 61 + HG2 GLN 64 OK 86 87 100 99 1.8-4.4 2349/1.8=83, 2330/3.0=56...(7) HB THR 56 - HG2 GLN 364 far 5 99 5 - 2.8-18.1 HA ALA 61 - HG2 GLN 364 far 2 87 3 - 3.6-14.9 HA ALA 55 - HG2 GLN 364 far 2 85 3 - 3.5-18.5 HB THR 56 - HG2 GLN 64 far 0 99 0 - 6.5-8.8 HB2 SER 111 - HG2 GLN 364 far 0 97 0 - 7.7-19.7 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 6 assignments used, quality = 0.94: HA ALA 61 + HB2 GLN 64 OK 94 95 100 100 2.5-5.2 2349/3.0=78, 2329/3.0=73...(8) HB THR 56 - HB2 GLN 364 far 5 95 5 - 3.5-20.2 HA ALA 55 - HB2 GLN 364 far 2 73 3 - 5.4-20.8 HA ALA 61 - HB2 GLN 364 far 0 95 0 - 6.2-16.1 HB THR 56 - HB2 GLN 64 far 0 95 0 - 8.0-9.9 HB2 SER 111 - HB2 GLN 364 far 0 99 0 - 9.1-19.6 Violated in 2 structures by 0.02 A. Peak 2331 from c13no.peaks (4.12, 2.14, 29.07 ppm; 3.12 A): 2 out of 31 assignments used, quality = 1.00: HA GLN 64 + HB3 GLN 64 OK 100 100 100 100 2.2-2.4 3.0=100 HA GLN 64 + QB GLU 67 OK 52 68 100 77 2.0-3.4 2454/2.5=33, 1340=31...(5) HA TYR 52 - HB2 GLU 60 far 4 40 10 - 3.1-8.2 HA ALA 63 - QB GLU 67 far 0 49 0 - 3.8-6.3 HA ALA 63 - HB3 GLN 364 far 0 83 0 - 3.9-17.0 HA ALA 63 - HB2 GLU 360 far 0 40 0 - 4.0-14.7 HA PHE 50 - HB3 GLN 64 far 0 83 0 - 4.2-7.6 HA TYR 52 - HB2 GLU 360 far 0 40 0 - 4.8-11.3 HA GLN 64 - HB2 GLU 360 far 0 56 0 - 5.0-17.9 HA TYR 52 - HB3 GLN 64 far 0 83 0 - 5.5-10.4 HA ARG 74 - QB GLN 71 far 0 84 0 - 5.9-6.6 HA ALA 63 - HB3 GLN 64 far 0 83 0 - 6.0-6.6 HA PHE 50 - HB2 GLU 360 far 0 40 0 - 6.3-15.2 HA TYR 52 - HB3 GLN 364 far 0 83 0 - 6.7-18.7 HA GLN 64 - HB3 GLN 364 far 0 100 0 - 6.9-20.9 HA GLN 64 - QB GLU 367 far 0 68 0 - 7.0-19.5 HA PHE 50 - HB2 GLU 60 far 0 40 0 - 7.1-11.4 HA GLN 64 - HB2 GLU 60 far 0 56 0 - 7.1-9.7 HD2 PRO 112 - QB GLU 367 far 0 61 0 - 7.2-18.5 HA ALA 63 - HB2 GLU 60 far 0 40 0 - 7.3-9.3 HA ALA 63 - QB GLU 367 far 0 49 0 - 7.4-15.8 HA TYR 52 - QB GLU 367 far 0 49 0 - 7.4-20.1 HA PHE 50 - QB GLU 67 far 0 49 0 - 7.5-10.5 HA ARG 74 - QB GLU 67 far 0 62 0 - 7.5-9.6 HA PHE 50 - QB GLU 367 far 0 49 0 - 7.5-21.7 HA TYR 52 - QB GLU 67 far 0 49 0 - 8.5-13.0 HA GLN 64 - QB GLN 71 far 0 91 0 - 8.5-10.6 HA PHE 50 - HB3 GLN 364 far 0 83 0 - 8.5-22.0 HD2 PRO 112 - HB3 GLN 364 far 0 96 0 - 9.3-19.7 HD2 PRO 112 - QB GLU 67 far 0 61 0 - 9.4-14.3 HA PHE 50 - QB GLN 71 far 0 70 0 - 9.9-12.9 Violated in 0 structures by 0.00 A. Peak 2332 from c13no.peaks (4.30, 2.14, 29.07 ppm; 4.78 A increased from 3.83 A): 3 out of 20 assignments used, quality = 0.84: HA ALA 61 + HB2 GLU 60 OK 45 49 95 98 4.1-5.6 3.0/891=74, 2.1/1607=57...(7) HB THR 56 + HB2 GLU 60 OK 45 49 93 100 2.8-5.5 2104/3.0=71, ~2233=69...(16) HA ALA 61 + HB3 GLN 64 OK 45 95 48 100 3.0-6.1 2330/1.8=75...(7) HB THR 56 - HB3 GLN 364 far 5 95 5 - 2.0-20.9 HB THR 56 - QB GLU 367 far 4 60 8 - 3.1-20.6 HA ALA 55 - HB3 GLN 364 far 2 73 3 - 4.3-21.3 HA ALA 61 - HB2 GLU 360 far 0 49 0 - 5.7-14.5 HA ALA 61 - HB3 GLN 364 far 0 95 0 - 5.9-17.5 HB2 SER 111 - QB GLU 367 far 0 66 0 - 6.0-19.5 HA ALA 61 - QB GLU 367 far 0 60 0 - 6.2-16.9 HA ALA 55 - HB2 GLU 60 far 0 34 0 - 6.3-8.7 HA ALA 61 - QB GLU 67 far 0 60 0 - 6.9-9.2 HA ALA 55 - HB2 GLU 360 far 0 34 0 - 7.0-14.8 HA ALA 55 - QB GLU 367 far 0 43 0 - 7.2-22.2 HB THR 56 - HB2 GLU 360 far 0 49 0 - 7.5-15.1 HA ARG 123 - HB2 GLU 360 far 0 36 0 - 7.7-20.6 HB THR 56 - HB3 GLN 64 far 0 95 0 - 7.8-10.3 HB2 SER 111 - HB3 GLN 364 far 0 99 0 - 8.3-21.3 HA LEU 122 - HB2 GLU 360 far 0 54 0 - 9.9-23.6 HB2 SER 111 - QB GLU 67 far 0 66 0 - 10.0-15.3 Violated in 0 structures by 0.00 A. Peak 2333 from c13no.peaks (2.48, 2.73, 34.43 ppm; 2.49 A): 1 out of 7 assignments used, quality = 1.00: HG3 GLN 64 + HG2 GLN 64 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLN 59 - HG2 GLN 364 far 0 83 0 - 4.9-13.9 HG2 GLU 113 - HG2 GLN 364 far 0 89 0 - 5.5-17.1 HG3 GLN 64 - HG2 GLN 364 far 0 100 0 - 5.8-18.5 HG2 GLU 113 - HG2 GLN 64 far 0 89 0 - 6.3-14.2 HG2 GLN 59 - HG2 GLN 64 far 0 83 0 - 6.8-10.4 QB GLU 90 - HG2 GLN 364 far 0 97 0 - 8.9-18.7 Violated in 0 structures by 0.00 A. Peak 2334 from c13no.peaks (2.28, 2.48, 34.43 ppm; 3.08 A increased from 2.74 A): 1 out of 13 assignments used, quality = 1.00: HB2 GLN 64 + HG3 GLN 64 OK 100 100 100 100 2.2-3.0 3.0=100 QG GLU 54 - HG3 GLN 364 far 0 85 0 - 5.4-17.0 HG3 GLU 114 - HG3 GLN 364 far 0 95 0 - 6.2-22.1 HG3 GLU 67 - HG3 GLN 64 far 0 60 0 - 6.3-7.9 QG GLU 125 - HG3 GLN 364 far 0 81 0 - 6.3-26.1 HG2 PRO 58 - HG3 GLN 364 far 0 78 0 - 6.6-19.3 HB2 GLN 64 - HG3 GLN 364 far 0 100 0 - 7.0-18.8 HG3 GLU 67 - HG3 GLN 364 far 0 60 0 - 7.2-24.2 HB VAL 119 - HG3 GLN 364 far 0 95 0 - 7.4-20.5 HG3 GLU 85 - HG3 GLN 364 far 0 73 0 - 7.6-22.4 QB GLN 107 - HG3 GLN 364 far 0 90 0 - 8.9-22.9 HG2 PRO 58 - HG3 GLN 64 far 0 78 0 - 9.2-13.4 QG GLU 54 - HG3 GLN 64 far 0 85 0 - 9.5-14.5 Violated in 0 structures by 0.00 A. Peak 2335 from c13no.peaks (2.14, 2.48, 34.43 ppm; 2.90 A increased from 2.73 A): 1 out of 12 assignments used, quality = 0.96: HB3 GLN 64 + HG3 GLN 64 OK 96 100 100 96 2.2-2.9 3.0=90, 2347/908=30...(9) QG GLU 53 - HG3 GLN 364 far 5 99 5 - 1.6-18.0 QG GLU 53 - HG3 GLN 64 far 2 99 3 - 3.4-9.4 HB2 GLU 60 - HG3 GLN 64 far 0 85 0 - 4.0-7.8 QB GLU 67 - HG3 GLN 364 far 0 76 0 - 4.0-20.1 QB GLU 67 - HG3 GLN 64 far 0 76 0 - 4.6-6.4 HB2 GLU 60 - HG3 GLN 364 far 0 85 0 - 5.3-16.6 QB GLU 85 - HG3 GLN 364 far 0 78 0 - 6.1-18.7 HB3 GLN 64 - HG3 GLN 364 far 0 100 0 - 6.7-20.5 HB2 LEU 68 - HG3 GLN 64 far 0 87 0 - 6.8-10.2 HB2 LEU 118 - HG3 GLN 364 far 0 73 0 - 7.6-23.4 HB2 LEU 68 - HG3 GLN 364 far 0 87 0 - 8.4-22.3 Violated in 3 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 2.5-3.7 3.5=100 HZ PHE 92 - HG2 GLN 364 far 0 90 0 - 5.0-15.4 HE22 GLN 64 - HG2 GLN 364 far 0 100 0 - 5.2-17.3 H PHE 50 - HG2 GLN 364 far 0 85 0 - 5.3-19.3 H PHE 50 - HG2 GLN 64 far 0 85 0 - 6.2-9.7 HZ PHE 92 - HG2 GLN 64 far 0 90 0 - 8.5-11.5 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 2.1-3.6 3.5=100 HE21 GLN 64 - HG2 GLN 364 far 0 100 0 - 6.8-16.2 H LEU 122 - HG2 GLN 364 far 0 96 0 - 8.4-23.8 H PHE 47 - HG2 GLN 364 far 0 99 0 - 10.0-23.6 Violated in 0 structures by 0.00 A. Peak 2338 from c13no.peaks (7.35, 2.73, 34.43 ppm; 4.64 A): 0 out of 2 assignments used, quality = 0.00: QE PHE 47 - HG2 GLN 64 far 0 89 0 - 6.8-8.5 QE PHE 47 - HG2 GLN 364 far 0 89 0 - 7.9-16.7 Violated in 20 structures by 3.02 A. Peak 2339 from c13no.peaks (8.13, 2.73, 34.43 ppm; 3.46 A): 1 out of 7 assignments used, quality = 1.00: H GLN 64 + HG2 GLN 64 OK 100 100 100 100 1.3-2.7 907=100, 908/1.8=70...(12) HE1 HIS 51 - HG2 GLN 364 far 2 71 3 - 2.1-21.6 H LEU 62 - HG2 GLN 64 far 0 95 0 - 4.4-6.0 H GLN 64 - HG2 GLN 364 far 0 100 0 - 5.0-15.8 HE1 HIS 51 - HG2 GLN 64 far 0 71 0 - 5.3-13.2 H LEU 62 - HG2 GLN 364 far 0 95 0 - 6.9-13.1 H LEU 93 - HG2 GLN 64 far 0 100 0 - 9.6-13.3 Violated in 1 structures by 0.00 A. Peak 2340 from c13no.peaks (8.63, 2.73, 34.43 ppm; 4.58 A): 1 out of 2 assignments used, quality = 1.00: H LEU 65 + HG2 GLN 64 OK 100 100 100 100 2.7-4.4 939=90, 931/3.0=80...(8) H LEU 65 - HG2 GLN 364 far 0 100 0 - 6.3-16.0 Violated in 1 structures by 0.00 A. Peak 2341 from c13no.peaks (7.35, 2.14, 29.07 ppm; 3.57 A): 1 out of 11 assignments used, quality = 0.89: H TRP 72 + QB GLN 71 OK 89 91 100 98 2.8-3.4 3.9=76, 225/275=55...(7) QE PHE 47 - QB GLU 367 far 0 46 0 - 4.8-16.3 QE PHE 47 - QB GLU 67 far 0 46 0 - 5.9-7.1 QE PHE 47 - HB3 GLN 64 far 0 78 0 - 6.0-8.6 QE PHE 47 - QB GLN 71 far 0 65 0 - 7.0-8.9 H TRP 72 - QB GLU 67 far 0 68 0 - 7.7-8.4 QE PHE 47 - HB3 GLN 364 far 0 78 0 - 8.2-18.6 H ILE 100 - HB2 GLU 360 far 0 47 0 - 8.8-20.4 HZ2 TRP 72 - QB GLN 71 far 0 74 0 - 8.8-9.9 HZ2 TRP 72 - QB GLU 367 far 0 53 0 - 9.1-24.7 QE PHE 47 - HB2 GLU 360 far 0 37 0 - 10.0-17.7 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 2 assignments used, quality = 0.00: QE PHE 47 - HB2 GLN 64 far 0 78 0 - 5.7-7.4 QE PHE 47 - HB2 GLN 364 far 0 78 0 - 8.0-17.8 Violated in 20 structures by 1.77 A. Peak 2343 from c13no.peaks (8.13, 2.28, 29.07 ppm; 3.63 A): 1 out of 7 assignments used, quality = 1.00: H GLN 64 + HB2 GLN 64 OK 100 100 100 100 2.6-3.3 909=100, 2347/1.8=74...(10) HE1 HIS 51 - HB2 GLN 364 far 2 71 3 - 1.7-23.3 H LEU 62 - HB2 GLN 64 far 0 95 0 - 5.5-6.8 H GLN 64 - HB2 GLN 364 far 0 100 0 - 6.3-16.6 HE1 HIS 51 - HB2 GLN 64 far 0 71 0 - 6.5-12.6 H LEU 62 - HB2 GLN 364 far 0 95 0 - 7.9-14.1 H LEU 93 - HB2 GLN 64 far 0 100 0 - 9.2-12.8 Violated in 0 structures by 0.00 A. Peak 2344 from c13no.peaks (8.63, 2.28, 29.07 ppm; 4.11 A): 1 out of 2 assignments used, quality = 1.00: H LEU 65 + HB2 GLN 64 OK 100 100 100 100 2.6-3.1 931=97, 201/909=66...(6) H LEU 65 - HB2 GLN 364 far 0 100 0 - 6.6-17.0 Violated in 1 structures by 0.00 A. Peak 2345 from c13no.peaks (8.13, 4.12, 59.24 ppm; 3.52 A): 1 out of 15 assignments used, quality = 1.00: H GLN 64 + HA GLN 64 OK 100 100 100 100 2.5-2.9 3.0=100 H LEU 62 - HA TYR 352 far 3 62 5 - 1.5-13.7 HE1 HIS 51 - HA GLN 364 far 2 71 3 - 4.1-24.3 H LEU 62 - HA TYR 52 far 2 62 3 - 3.2-8.6 HE1 HIS 51 - HA TYR 352 far 1 43 3 - 3.7-17.3 H GLN 64 - HA TYR 352 far 0 70 0 - 4.7-16.3 HE1 HIS 51 - HA TYR 52 far 0 43 0 - 5.4-6.5 H GLN 64 - HA TYR 52 far 0 70 0 - 5.9-9.1 H LEU 62 - HA GLN 64 far 0 95 0 - 6.6-7.5 H GLN 64 - HA GLN 364 far 0 100 0 - 7.6-17.5 H LEU 62 - HA GLN 364 far 0 95 0 - 8.5-14.7 HE1 HIS 51 - HA GLN 64 far 0 71 0 - 8.5-15.4 H LEU 93 - HA TYR 52 far 0 71 0 - 8.6-11.3 H LEU 93 - HA TYR 352 far 0 71 0 - 8.9-16.5 H LEU 45 - HA GLN 364 far 0 78 0 - 9.6-27.9 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 4 assignments used, quality = 1.00: H LEU 65 + HA GLN 64 OK 100 100 100 100 3.4-3.5 3.6=100 H LEU 65 - HA TYR 352 far 0 70 0 - 5.1-18.0 H LEU 65 - HA TYR 52 far 0 70 0 - 6.3-9.6 H LEU 65 - HA GLN 364 far 0 100 0 - 8.8-17.5 Violated in 0 structures by 0.00 A. Peak 2347 from c13no.peaks (8.13, 2.14, 29.07 ppm; 3.60 A): 1 out of 24 assignments used, quality = 1.00: H GLN 64 + HB3 GLN 64 OK 100 100 100 100 3.0-3.6 910=97, 909/1.8=78...(11) HE1 HIS 51 - HB3 GLN 364 far 2 71 3 - 3.3-23.9 H GLN 64 - QB GLU 67 far 2 67 3 - 4.1-5.6 H GLN 64 - HB2 GLU 360 far 1 56 3 - 3.7-15.3 H LEU 62 - HB2 GLU 360 far 1 49 3 - 3.3-12.8 H LEU 62 - HB2 GLU 60 far 0 49 0 - 4.9-6.2 H GLN 64 - HB2 GLU 60 far 0 56 0 - 5.1-7.4 HE1 HIS 51 - QB GLU 367 far 0 41 0 - 5.3-25.0 HE1 HIS 51 - HB2 GLU 360 far 0 33 0 - 5.6-16.7 HE1 HIS 51 - HB2 GLU 60 far 0 33 0 - 5.8-12.5 H LEU 62 - HB3 GLN 64 far 0 95 0 - 5.9-7.6 H LEU 45 - QB GLU 367 far 0 46 0 - 6.1-25.7 H LEU 45 - QB GLN 71 far 0 65 0 - 6.4-7.2 HE1 HIS 51 - HB3 GLN 64 far 0 71 0 - 6.6-13.5 H GLN 64 - HB3 GLN 364 far 0 100 0 - 7.0-18.2 H GLN 64 - QB GLU 367 far 0 67 0 - 7.0-17.3 H LEU 62 - QB GLU 67 far 0 60 0 - 8.1-9.3 H LEU 93 - HB2 GLU 360 far 0 56 0 - 8.1-16.9 H LEU 62 - QB GLU 367 far 0 60 0 - 8.9-13.8 H LEU 62 - HB3 GLN 364 far 0 95 0 - 9.2-15.4 H LEU 93 - HB3 GLN 64 far 0 100 0 - 9.3-14.3 H LEU 93 - HB2 GLU 60 far 0 56 0 - 9.9-14.0 HE1 HIS 51 - QB GLU 67 far 0 41 0 - 10.0-16.8 H LEU 93 - QB GLU 367 far 0 68 0 - 10.0-17.8 Violated in 0 structures by 0.00 A. Peak 2348 from c13no.peaks (8.63, 2.14, 29.07 ppm; 4.50 A increased from 3.60 A): 2 out of 10 assignments used, quality = 1.00: H LEU 65 + HB3 GLN 64 OK 100 100 100 100 3.0-4.2 931/1.8=95, 4.7=91...(7) H LEU 65 + QB GLU 67 OK 33 67 68 73 4.2-5.2 2478/2.5=45, 3.6/2331=27...(4) HE ARG 44 - QB GLN 71 far 0 91 0 - 5.3-9.9 HE ARG 44 - QB GLU 367 far 0 68 0 - 5.8-25.7 H LEU 65 - HB2 GLU 360 far 0 56 0 - 6.4-16.7 H LEU 65 - HB2 GLU 60 far 0 56 0 - 6.9-9.2 H LEU 65 - HB3 GLN 364 far 0 100 0 - 7.4-18.5 H LEU 65 - QB GLU 367 far 0 67 0 - 8.0-17.1 HE ARG 44 - QB GLN 371 far 0 91 0 - 9.3-32.5 H LEU 65 - QB GLN 71 far 0 90 0 - 9.6-11.1 Violated in 0 structures by 0.00 A. Peak 2349 from c13no.peaks (4.30, 2.48, 34.43 ppm; 4.32 A increased from 3.84 A): 1 out of 6 assignments used, quality = 0.81: HA ALA 61 + HG3 GLN 64 OK 81 95 90 96 1.8-5.2 2329/1.8=71, 2330/3.0=51...(6) HB THR 56 - HG3 GLN 364 far 5 95 5 - 2.5-18.8 HA ALA 55 - HG3 GLN 364 far 2 73 3 - 3.7-19.5 HA ALA 61 - HG3 GLN 364 far 0 95 0 - 5.0-16.3 HB THR 56 - HG3 GLN 64 far 0 95 0 - 5.9-8.7 HB2 SER 111 - HG3 GLN 364 far 0 99 0 - 7.1-20.6 Violated in 2 structures by 0.08 A. Peak 2351 from c13no.peaks (8.13, 2.48, 34.43 ppm; 3.60 A): 1 out of 5 assignments used, quality = 1.00: H GLN 64 + HG3 GLN 64 OK 100 100 100 100 1.4-3.4 908=100, 907/1.8=77...(10) H GLN 64 - HG3 GLN 364 far 0 100 0 - 4.6-17.3 H LEU 62 - HG3 GLN 64 far 0 99 0 - 4.8-7.4 H LEU 62 - HG3 GLN 364 far 0 99 0 - 7.4-13.7 H LEU 93 - HG3 GLN 64 far 0 99 0 - 9.7-14.5 Violated in 0 structures by 0.00 A. Peak 2352 from c13no.peaks (8.63, 2.48, 34.43 ppm; 4.80 A increased from 4.27 A): 1 out of 2 assignments used, quality = 1.00: H LEU 65 + HG3 GLN 64 OK 100 100 100 100 3.0-4.9 939/1.8=87, 931/3.0=85...(5) H LEU 65 - HG3 GLN 364 far 0 100 0 - 5.4-17.5 Violated in 1 structures by 0.01 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 2.4-3.9 3.5=100 H PHE 50 - HG3 GLN 364 far 6 85 8 - 4.1-20.2 HZ PHE 92 - HG3 GLN 364 far 0 90 0 - 5.3-16.1 H PHE 50 - HG3 GLN 64 far 0 85 0 - 5.8-10.0 HE22 GLN 64 - HG3 GLN 364 far 0 100 0 - 6.8-18.9 HZ PHE 92 - HG3 GLN 64 far 0 90 0 - 8.9-13.2 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 0 63 0 - 6.6-17.8 QE PHE 47 - HG3 GLN 64 far 0 63 0 - 7.1-9.4 Violated in 20 structures by 3.55 A. Peak 2355 from c13no.peaks (3.79, 1.35, 44.11 ppm; 4.34 A): 2 out of 13 assignments used, quality = 0.99: HA ARG 66 + HB3 LEU 65 OK 92 99 95 98 3.7-4.9 3.0/943=71, 3.6/954=39...(13) HA LEU 62 + HB3 LEU 65 OK 89 97 93 100 2.9-5.2 2368/3.1=57, 203/933=53...(15) HA3 GLY 94 - HB3 LEU 365 far 2 100 3 - 4.9-20.7 HD3 PRO 112 - HB3 LEU 65 far 0 93 0 - 5.8-9.1 HA LEU 84 - HB3 LEU 65 far 0 60 0 - 5.8-7.1 HA GLU 113 - HB3 LEU 365 far 0 99 0 - 6.5-15.7 HA GLU 113 - HB3 LEU 65 far 0 99 0 - 6.5-12.8 HD2 PRO 97 - HB3 LEU 365 far 0 68 0 - 7.2-21.7 HA LEU 62 - HB3 LEU 365 far 0 97 0 - 7.3-12.8 HA3 GLY 94 - HB3 LEU 65 far 0 100 0 - 7.6-10.8 HD3 PRO 112 - HB3 LEU 365 far 0 93 0 - 8.0-16.3 HA LEU 45 - HB3 LEU 65 far 0 60 0 - 9.5-12.3 HA LYS 80 - HB3 LEU 65 far 0 100 0 - 9.6-11.4 Violated in 1 structures by 0.01 A. Peak 2356 from c13no.peaks (3.78, 1.95, 44.11 ppm; 4.27 A): 2 out of 14 assignments used, quality = 0.99: HA LEU 62 + HB2 LEU 65 OK 97 100 98 100 2.1-4.6 2368/3.1=55, 203/930=51...(16) HA ARG 66 + HB2 LEU 65 OK 64 89 78 93 3.7-5.1 ~943=46, 2355/1.8=37...(11) HA3 GLY 94 - HB2 LEU 365 far 2 100 3 - 4.8-20.9 HA GLU 113 - HB2 LEU 65 far 0 92 0 - 5.4-11.9 HA GLU 113 - HB2 LEU 365 far 0 92 0 - 5.5-15.0 HD3 PRO 112 - HB2 LEU 65 far 0 76 0 - 5.7-9.2 HA2 GLY 94 - HB2 LEU 365 far 0 68 0 - 6.1-21.1 HA LEU 84 - HB2 LEU 65 far 0 83 0 - 6.4-8.4 HA LEU 62 - HB2 LEU 365 far 0 100 0 - 6.9-13.8 HA3 GLY 94 - HB2 LEU 65 far 0 100 0 - 7.9-11.7 HD3 PRO 112 - HB2 LEU 365 far 0 76 0 - 9.1-15.6 HA2 GLY 94 - HB2 LEU 65 far 0 68 0 - 9.4-12.7 HA LEU 45 - HB2 LEU 65 far 0 83 0 - 9.5-13.6 HA LYS 80 - HB2 LEU 65 far 0 99 0 - 10.0-11.9 Violated in 0 structures by 0.00 A. Peak 2357 from c13no.peaks (1.35, 0.75, 26.34 ppm; 3.55 A): 1 out of 8 assignments used, quality = 1.00: HB3 LEU 65 + QD1 LEU 65 OK 100 100 100 100 2.0-2.8 3.1=100 HB3 LEU 89 - QD1 LEU 65 far 0 87 0 - 4.8-7.4 HB3 LEU 93 - QD1 LEU 65 far 0 87 0 - 5.1-8.1 HB3 LEU 89 - QD1 LEU 365 far 0 87 0 - 6.8-14.6 HB3 LEU 93 - QD1 LEU 365 far 0 87 0 - 6.9-14.8 HB3 LEU 65 - QD1 LEU 365 far 0 100 0 - 7.5-12.4 HB3 LEU 86 - QD1 LEU 65 far 0 95 0 - 7.6-10.2 Violated in 0 structures by 0.00 A. Peak 2358 from c13no.peaks (1.95, 0.75, 26.34 ppm; 3.55 A): 1 out of 16 assignments used, quality = 1.00: HB2 LEU 65 + QD1 LEU 65 OK 100 100 100 100 1.9-2.5 3.1=100 HB2 GLU 53 - QD1 LEU 365 far 0 63 0 - 5.0-17.4 HB2 LEU 93 - QD1 LEU 65 far 0 92 0 - 5.0-8.4 HB3 GLU 113 - QD1 LEU 65 far 0 65 0 - 5.6-10.3 HB3 GLU 113 - QD1 LEU 365 far 0 65 0 - 5.7-13.6 HB2 LEU 65 - QD1 LEU 365 far 0 100 0 - 6.3-13.1 HB3 GLU 81 - QD1 LEU 365 far 0 99 0 - 6.4-18.9 HB2 LEU 93 - QD1 LEU 365 far 0 92 0 - 7.3-14.3 QB ARG 46 - QD1 LEU 365 far 0 81 0 - 8.3-17.8 HB VAL 104 - QD1 LEU 65 far 0 83 0 - 8.3-11.0 QB ARG 46 - QD1 LEU 65 far 0 81 0 - 8.3-9.6 HB2 GLU 53 - QD1 LEU 65 far 0 63 0 - 8.4-13.0 HG LEU 118 - QD1 LEU 65 far 0 97 0 - 8.5-10.9 HB3 GLN 101 - QD1 LEU 65 far 0 100 0 - 9.0-12.1 HB3 GLN 101 - QD1 LEU 365 far 0 100 0 - 9.1-17.9 HB3 GLU 81 - QD1 LEU 65 far 0 99 0 - 9.4-11.5 Violated in 0 structures by 0.00 A. Peak 2359 from c13no.peaks (3.26, 0.60, 25.69 ppm; 3.90 A): 2 out of 8 assignments used, quality = 0.98: HB2 PHE 50 + QD2 LEU 65 OK 97 100 98 100 1.7-4.2 2.5/281=77, 1.8/2370=76...(13) HB2 PHE 47 + QD2 LEU 65 OK 21 89 25 96 3.8-5.6 2.4/2404=65, 4.4/319=43...(7) QD ARG 46 - QD2 LEU 65 far 0 100 0 - 5.6-9.6 HB2 PHE 50 - QD2 LEU 365 far 0 100 0 - 6.4-16.1 HD2 ARG 70 - QD2 LEU 65 far 0 63 0 - 6.7-9.3 HD3 PRO 97 - QD2 LEU 65 far 0 83 0 - 7.8-11.7 HD3 PRO 97 - QD2 LEU 365 far 0 83 0 - 8.3-15.9 HD2 ARG 70 - QD2 LEU 365 far 0 63 0 - 8.6-18.7 Violated in 3 structures by 0.02 A. Peak 2360 from c13no.peaks (3.07, 0.60, 25.69 ppm; 5.29 A increased from 4.23 A): 2 out of 9 assignments used, quality = 0.84: HB3 PHE 92 + QD2 LEU 65 OK 61 76 80 100 3.1-6.2 2.5/2402=92, ~8286=76...(17) HB2 PHE 92 + QD2 LEU 65 OK 60 63 95 100 3.4-5.1 2.5/2402=92, 3.0/3229=74...(16) HD2 ARG 66 - QD2 LEU 365 far 14 92 15 - 3.5-15.1 HB2 CYS 49 - QD2 LEU 65 far 10 99 10 - 5.5-7.9 HD2 ARG 66 - QD2 LEU 65 far 5 92 5 - 5.6-8.3 HB2 CYS 49 - QD2 LEU 365 far 0 99 0 - 6.6-21.3 HB2 PHE 92 - QD2 LEU 365 far 0 63 0 - 7.1-12.1 HB3 PHE 92 - QD2 LEU 365 far 0 76 0 - 7.8-12.7 HE2 LYS 80 - QD2 LEU 365 far 0 99 0 - 9.5-20.5 Violated in 0 structures by 0.00 A. Peak 2361 from c13no.peaks (0.29, 0.75, 26.34 ppm; 3.78 A): 1 out of 6 assignments used, quality = 0.99: QD2 LEU 62 + QD1 LEU 65 OK 99 99 100 100 1.4-3.4 2261=89, 2374/2.1=68...(30) QD2 LEU 62 - QD1 LEU 365 far 15 99 15 - 2.5-6.8 QD1 LEU 73 - QD1 LEU 65 far 0 95 0 - 5.8-7.8 HB3 ARG 44 - QD1 LEU 65 far 0 100 0 - 8.7-11.7 QD1 LEU 73 - QD1 LEU 365 far 0 95 0 - 9.9-14.6 Violated in 5 structures by 0.05 A. Peak 2362 from c13no.peaks (0.98, 0.75, 26.34 ppm; 3.08 A): 1 out of 9 assignments used, quality = 0.99: HG LEU 65 + QD1 LEU 65 OK 99 99 100 100 2.1-2.1 2.1=100 QD2 LEU 68 - QD1 LEU 65 far 0 90 0 - 4.4-7.4 QD2 LEU 87 - QD1 LEU 65 far 0 90 0 - 5.4-7.1 HG LEU 65 - QD1 LEU 365 far 0 99 0 - 6.5-12.2 QG2 VAL 119 - QD1 LEU 65 far 0 100 0 - 6.6-9.0 QG2 VAL 119 - QD1 LEU 365 far 0 100 0 - 7.7-11.0 QD2 LEU 68 - QD1 LEU 365 far 0 90 0 - 8.2-14.3 QD2 LEU 87 - QD1 LEU 365 far 0 90 0 - 9.7-13.5 Violated in 0 structures by 0.00 A. Peak 2363 from c13no.peaks (0.75, 0.98, 27.31 ppm; 3.58 A): 1 out of 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 87 - HG LEU 65 far 2 92 3 - 4.0-6.6 QD2 LEU 89 - HG LEU 65 far 0 89 0 - 5.9-9.2 QD1 LEU 65 - HG LEU 365 far 0 100 0 - 6.5-12.2 QD1 LEU 84 - HG LEU 65 far 0 92 0 - 7.1-9.5 QD2 LEU 89 - HG LEU 365 far 0 89 0 - 7.7-14.7 QD1 LEU 84 - HG LEU 365 far 0 92 0 - 9.3-16.7 QD2 LEU 45 - HG LEU 65 far 0 71 0 - 9.8-12.6 Violated in 0 structures by 0.00 A. Peak 2364 from c13no.peaks (0.92, 1.35, 44.11 ppm; 3.97 A): 1 out of 9 assignments used, quality = 0.95: QG1 VAL 88 + HB3 LEU 65 OK 95 96 100 100 1.5-3.9 2365/1.8=74, 8282/3.1=63...(14) QG1 VAL 88 - HB3 LEU 365 far 0 96 0 - 5.5-11.1 QD2 LEU 86 - HB3 LEU 65 far 0 60 0 - 7.1-9.4 HB3 LEU 96 - HB3 LEU 365 far 0 100 0 - 7.3-20.1 QD1 LEU 93 - HB3 LEU 65 far 0 90 0 - 8.2-11.6 HB3 LEU 96 - HB3 LEU 65 far 0 100 0 - 9.5-14.8 QD2 LEU 86 - HB3 LEU 365 far 0 60 0 - 9.6-17.4 QG2 ILE 100 - HB3 LEU 365 far 0 85 0 - 9.7-16.2 Violated in 0 structures by 0.00 A. Peak 2365 from c13no.peaks (0.92, 1.95, 44.11 ppm; 4.00 A): 1 out of 9 assignments used, quality = 0.86: QG1 VAL 88 + HB2 LEU 65 OK 86 87 100 99 1.4-4.4 2364/1.8=75, 8282/3.1=61...(10) QG1 VAL 88 - HB2 LEU 365 far 0 87 0 - 6.0-11.7 HB3 LEU 96 - HB2 LEU 365 far 0 100 0 - 7.0-19.9 QD1 LEU 93 - HB2 LEU 65 far 0 97 0 - 8.0-11.7 HB3 LEU 96 - HB2 LEU 65 far 0 100 0 - 8.9-14.2 QG2 ILE 100 - HB2 LEU 65 far 0 71 0 - 9.3-13.4 QG2 ILE 100 - HB2 LEU 365 far 0 71 0 - 9.5-16.3 QD2 LEU 118 - HB2 LEU 365 far 0 97 0 - 10.0-18.3 Violated in 1 structures by 0.02 A. Peak 2366 from c13no.peaks (0.28, 1.95, 44.11 ppm; 5.01 A): 1 out of 5 assignments used, quality = 0.97: QD2 LEU 62 + HB2 LEU 65 OK 97 100 98 100 2.9-5.3 2261/3.1=88, 2374/3.1=84...(13) QD2 LEU 62 - HB2 LEU 365 far 5 100 5 - 5.3-9.1 QD1 LEU 73 - HB2 LEU 65 far 0 100 0 - 6.5-8.0 HB3 ARG 44 - HB2 LEU 65 far 0 96 0 - 9.4-14.2 Violated in 2 structures by 0.09 A. Peak 2367 from c13no.peaks (0.28, 1.35, 44.11 ppm; 5.36 A increased from 5.04 A): 1 out of 5 assignments used, quality = 0.98: QD2 LEU 62 + HB3 LEU 65 OK 98 98 100 100 3.7-5.6 2261/3.1=92, 2366/1.8=87...(15) QD2 LEU 62 - HB3 LEU 365 far 10 98 10 - 4.9-9.5 QD1 LEU 73 - HB3 LEU 65 far 2 100 3 - 5.9-6.9 HB3 ARG 44 - HB3 LEU 65 far 0 87 0 - 9.3-12.7 Violated in 4 structures by 0.03 A. Peak 2368 from c13no.peaks (3.79, 0.75, 26.34 ppm; 3.89 A): 1 out of 19 assignments used, quality = 0.98: HA LEU 62 + QD1 LEU 65 OK 98 99 100 100 1.3-3.4 779/2361=55, 2.9/887=45...(24) HD3 PRO 112 - QD1 LEU 65 poor 19 89 25 88 3.5-6.7 2.3/3790=33, 2.3/3776=31...(9) HA3 GLY 94 - QD1 LEU 365 far 12 100 13 - 3.2-15.3 HA ARG 66 - QD1 LEU 65 far 5 97 5 - 4.2-5.7 HA LEU 62 - QD1 LEU 365 far 2 99 3 - 3.8-10.0 HD2 PRO 97 - QD1 LEU 365 far 0 60 0 - 4.6-15.6 HA GLU 113 - QD1 LEU 65 far 0 98 0 - 4.8-8.8 HA3 GLY 94 - QD1 LEU 65 far 0 100 0 - 5.1-7.7 HA GLU 113 - QD1 LEU 365 far 0 98 0 - 5.7-12.1 HD3 PRO 112 - QD1 LEU 365 far 0 89 0 - 6.0-13.1 HA LEU 84 - QD1 LEU 65 far 0 68 0 - 6.2-8.2 HD3 PRO 58 - QD1 LEU 365 far 0 68 0 - 7.5-12.2 HA ARG 66 - QD1 LEU 365 far 0 97 0 - 7.7-13.3 HD2 PRO 97 - QD1 LEU 65 far 0 60 0 - 8.2-10.8 HA2 GLY 110 - QD1 LEU 65 far 0 57 0 - 8.3-11.5 HD3 PRO 58 - QD1 LEU 65 far 0 68 0 - 8.4-10.3 HA LEU 45 - QD1 LEU 65 far 0 68 0 - 9.1-10.9 HA LYS 80 - QD1 LEU 65 far 0 100 0 - 9.6-11.3 HA LEU 84 - QD1 LEU 365 far 0 68 0 - 9.9-15.5 Violated in 0 structures by 0.00 A. Peak 2369 from c13no.peaks (3.79, 0.60, 25.69 ppm; 4.63 A increased from 4.11 A): 1 out of 17 assignments used, quality = 0.92: HA LEU 62 + QD2 LEU 65 OK 92 95 98 100 3.0-5.2 2368/2.1=74, 147/2374=67...(19) HA3 GLY 94 - QD2 LEU 65 poor 17 99 28 62 4.1-7.5 5.0/8295=50...(3) HA ARG 66 - QD2 LEU 65 far 12 99 13 - 2.5-6.0 HD3 PRO 112 - QD2 LEU 365 far 2 96 3 - 4.8-15.1 HA LEU 62 - QD2 LEU 365 far 2 95 3 - 4.6-11.6 HA GLU 113 - QD2 LEU 365 far 0 100 0 - 5.4-13.4 HD3 PRO 112 - QD2 LEU 65 far 0 96 0 - 5.4-9.2 HA3 GLY 94 - QD2 LEU 365 far 0 99 0 - 5.8-16.5 HA GLU 113 - QD2 LEU 65 far 0 100 0 - 6.2-11.2 HD2 PRO 97 - QD2 LEU 365 far 0 73 0 - 7.2-16.2 HA ARG 66 - QD2 LEU 365 far 0 99 0 - 7.2-15.6 HD3 PRO 58 - QD2 LEU 365 far 0 81 0 - 7.6-13.7 HD2 PRO 97 - QD2 LEU 65 far 0 73 0 - 8.2-11.5 HA LYS 80 - QD2 LEU 65 far 0 100 0 - 8.8-11.5 HD3 PRO 58 - QD2 LEU 65 far 0 81 0 - 9.2-12.1 HA2 GLY 110 - QD2 LEU 65 far 0 71 0 - 9.5-13.3 HA LYS 80 - QD2 LEU 365 far 0 100 0 - 9.6-19.5 Violated in 5 structures by 0.06 A. Peak 2370 from c13no.peaks (2.61, 0.60, 25.69 ppm; 3.85 A): 1 out of 5 assignments used, quality = 1.00: HB3 PHE 50 + QD2 LEU 65 OK 100 100 100 100 1.6-3.3 2.5/281=76, 2011=70...(13) HB2 CYS 69 - QD2 LEU 65 far 0 96 0 - 5.5-7.7 HB3 PHE 50 - QD2 LEU 365 far 0 100 0 - 6.7-16.1 HD3 ARG 44 - QD2 LEU 65 far 0 100 0 - 8.6-10.9 HB2 CYS 69 - QD2 LEU 365 far 0 96 0 - 8.8-17.8 Violated in 0 structures by 0.00 A. Peak 2371 from c13no.peaks (1.33, 0.60, 25.69 ppm; 3.52 A): 1 out of 9 assignments used, quality = 0.78: HB3 LEU 65 + QD2 LEU 65 OK 78 78 100 100 1.9-3.2 3.1=100 HB3 LEU 62 - QD2 LEU 365 far 7 95 8 - 3.2-11.7 HB3 LEU 62 - QD2 LEU 65 far 2 95 3 - 3.9-6.9 HB3 LEU 89 - QD2 LEU 365 far 0 99 0 - 5.5-16.7 HB3 LEU 89 - QD2 LEU 65 far 0 99 0 - 6.3-8.6 HB3 LEU 65 - QD2 LEU 365 far 0 78 0 - 7.0-14.3 HB3 LEU 86 - QD2 LEU 65 far 0 97 0 - 7.5-10.3 HB3 LEU 86 - QD2 LEU 365 far 0 97 0 - 9.7-19.5 Violated in 0 structures by 0.00 A. Peak 2372 from c13no.peaks (0.99, 0.60, 25.69 ppm; 3.32 A): 1 out of 9 assignments used, quality = 0.96: HG LEU 65 + QD2 LEU 65 OK 96 96 100 100 2.1-2.1 2.1=100 QD2 LEU 68 - QD2 LEU 65 far 2 81 3 - 3.4-6.1 QD2 LEU 87 - QD2 LEU 65 far 0 97 0 - 4.9-6.9 HG LEU 65 - QD2 LEU 365 far 0 96 0 - 7.1-14.4 QG2 VAL 119 - QD2 LEU 365 far 0 99 0 - 7.2-12.0 QG2 VAL 119 - QD2 LEU 65 far 0 99 0 - 7.5-10.1 QD2 LEU 87 - QD2 LEU 365 far 0 97 0 - 8.7-15.3 QD2 LEU 68 - QD2 LEU 365 far 0 81 0 - 9.2-16.3 Violated in 0 structures by 0.00 A. Peak 2373 from c13no.peaks (0.75, 0.60, 25.69 ppm; 2.67 A): 1 out of 11 assignments used, quality = 1.00: QD1 LEU 65 + QD2 LEU 65 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 LEU 87 - QD2 LEU 65 far 5 97 5 - 2.8-5.4 QD2 LEU 89 - QD2 LEU 365 far 0 96 0 - 5.1-13.5 QD2 LEU 89 - QD2 LEU 65 far 0 96 0 - 5.4-7.7 QD1 LEU 65 - QD2 LEU 365 far 0 100 0 - 5.6-10.3 QD1 LEU 84 - QD2 LEU 65 far 0 97 0 - 5.7-8.0 QD2 LEU 45 - QD2 LEU 65 far 0 83 0 - 7.5-9.5 QD1 LEU 84 - QD2 LEU 365 far 0 97 0 - 8.2-15.4 QD1 LEU 87 - QD2 LEU 365 far 0 97 0 - 8.8-14.0 QD2 LEU 45 - QD2 LEU 365 far 0 83 0 - 9.2-20.6 Violated in 0 structures by 0.00 A. Peak 2374 from c13no.peaks (0.29, 0.60, 25.69 ppm; 3.81 A): 1 out of 6 assignments used, quality = 0.45: QD2 LEU 62 + QD2 LEU 65 OK 45 100 45 100 3.0-5.5 2261/2.1=76, 2375/2.1=38...(21) QD2 LEU 62 - QD2 LEU 365 far 12 100 13 - 2.8-8.5 QD1 LEU 73 - QD2 LEU 65 far 0 99 0 - 5.4-7.5 HB3 ARG 44 - QD2 LEU 65 far 0 99 0 - 7.6-9.9 QD1 LEU 73 - QD2 LEU 365 far 0 99 0 - 9.1-16.2 Violated in 19 structures by 1.15 A. Peak 2375 from c13no.peaks (0.28, 0.98, 27.31 ppm; 5.06 A increased from 4.50 A): 1 out of 5 assignments used, quality = 0.96: QD2 LEU 62 + HG LEU 65 OK 96 98 98 100 2.9-5.5 2261/2.1=97, 2374/2.1=89...(12) QD2 LEU 62 - HG LEU 365 far 10 98 10 - 4.0-8.8 QD1 LEU 73 - HG LEU 65 far 0 100 0 - 6.7-9.1 HB3 ARG 44 - HG LEU 65 far 0 87 0 - 9.0-13.9 Violated in 4 structures by 0.03 A. Peak 2376 from c13no.peaks (1.34, 0.98, 27.31 ppm; 4.55 A): 1 out of 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 89 - HG LEU 65 far 0 97 0 - 7.3-10.6 HB3 LEU 89 - HG LEU 365 far 0 97 0 - 7.6-17.8 HB3 LEU 65 - HG LEU 365 far 0 100 0 - 7.7-15.5 HB3 LEU 93 - HG LEU 65 far 0 71 0 - 7.8-11.4 HB3 LEU 86 - HG LEU 65 far 0 99 0 - 9.0-12.9 HB3 LEU 93 - HG LEU 365 far 0 71 0 - 10.0-18.8 Violated in 0 structures by 0.00 A. Peak 2377 from c13no.peaks (1.95, 0.98, 27.31 ppm; 4.72 A): 1 out of 8 assignments used, quality = 1.00: HB2 LEU 65 + HG LEU 65 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 GLU 53 - HG LEU 365 far 2 78 3 - 3.7-21.3 HB3 GLU 81 - HG LEU 365 far 0 96 0 - 5.3-22.5 HB2 LEU 65 - HG LEU 365 far 0 100 0 - 6.5-15.7 HB2 LEU 93 - HG LEU 65 far 0 81 0 - 7.3-11.7 QB ARG 46 - HG LEU 65 far 0 65 0 - 8.1-10.5 QB ARG 70 - HG LEU 65 far 0 65 0 - 8.4-11.0 HB2 GLU 53 - HG LEU 65 far 0 78 0 - 9.7-15.3 Violated in 0 structures by 0.00 A. Peak 2378 from c13no.peaks (1.04, 3.92, 58.51 ppm; 3.78 A): 1 out of 3 assignments used, quality = 0.94: QD1 LEU 68 + HA LEU 65 OK 94 97 100 97 1.6-3.2 2485=95, 2511/2386=27...(4) QD1 LEU 68 - HA LEU 365 far 0 97 0 - 8.4-18.7 Violated in 0 structures by 0.00 A. Peak 2379 from c13no.peaks (4.43, 0.60, 25.69 ppm; 4.87 A increased from 4.58 A): 1 out of 5 assignments used, quality = 0.93: HA PHE 47 + QD2 LEU 65 OK 93 100 100 93 3.3-4.9 3.7/2404=72, 5.6/319=49...(5) HA3 GLY 57 - QD2 LEU 365 far 0 99 0 - 8.8-15.7 HA3 GLY 57 - QD2 LEU 65 far 0 99 0 - 9.2-12.0 HB2 SER 79 - QD2 LEU 365 far 0 90 0 - 9.5-23.8 HA PHE 47 - QD2 LEU 365 far 0 100 0 - 9.6-18.5 Violated in 3 structures by 0.02 A. Peak 2380 from c13no.peaks (3.79, 0.98, 27.31 ppm; 5.26 A): 2 out of 13 assignments used, quality = 0.96: HA LEU 62 + HG LEU 65 OK 95 95 100 100 2.1-4.5 2368/2.1=81, 2369/2.1=75...(15) HA ARG 66 + HG LEU 65 OK 25 99 25 99 2.8-6.6 ~946=56, ~947=54...(11) HA3 GLY 94 - HG LEU 365 far 7 99 8 - 5.4-19.8 HD3 PRO 112 - HG LEU 65 far 5 96 5 - 5.5-10.0 HA LEU 62 - HG LEU 365 far 2 95 3 - 4.6-12.6 HA3 GLY 94 - HG LEU 65 far 0 99 0 - 6.2-10.5 HA GLU 113 - HG LEU 65 far 0 100 0 - 6.2-12.0 HA GLU 113 - HG LEU 365 far 0 100 0 - 6.3-14.5 HD3 PRO 112 - HG LEU 365 far 0 96 0 - 7.1-15.8 HD2 PRO 97 - HG LEU 365 far 0 73 0 - 7.4-19.4 HA ARG 66 - HG LEU 365 far 0 99 0 - 7.8-17.1 HD3 PRO 58 - HG LEU 365 far 0 81 0 - 8.3-16.4 HD2 PRO 97 - HG LEU 65 far 0 73 0 - 9.6-13.8 Violated in 0 structures by 0.00 A. Peak 2381 from c13no.peaks (7.37, 1.35, 44.11 ppm; 4.82 A): 2 out of 7 assignments used, quality = 1.00: QE PHE 47 + HB3 LEU 65 OK 100 100 100 100 1.5-2.7 315=97, 319/3.1=83...(21) H GLU 67 + HB3 LEU 65 OK 71 93 78 98 4.7-5.3 210/943=70, 954=61...(8) HH2 TRP 72 - HB3 LEU 65 far 0 73 0 - 7.6-10.3 QE PHE 47 - HB3 LEU 365 far 0 100 0 - 7.7-16.7 H GLU 67 - HB3 LEU 365 far 0 93 0 - 8.4-17.3 H TRP 72 - HB3 LEU 65 far 0 63 0 - 9.5-10.5 HZ2 TRP 72 - HB3 LEU 65 far 0 98 0 - 9.5-11.5 Violated in 0 structures by 0.00 A. Peak 2382 from c13no.peaks (8.64, 1.35, 44.11 ppm; 3.92 A): 1 out of 2 assignments used, quality = 0.95: H LEU 65 + HB3 LEU 65 OK 95 95 100 100 2.8-3.6 3.9=100 H LEU 65 - HB3 LEU 365 far 0 95 0 - 8.3-15.5 Violated in 0 structures by 0.00 A. Peak 2383 from c13no.peaks (7.38, 1.95, 44.11 ppm; 5.02 A): 2 out of 6 assignments used, quality = 1.00: QE PHE 47 + HB2 LEU 65 OK 96 96 100 100 1.7-4.1 315/1.8=93, 319/3.1=84...(18) H GLU 67 + HB2 LEU 65 OK 89 99 93 97 4.3-5.8 210/4.3=73, 954/1.8=69...(6) QE PHE 47 - HB2 LEU 365 far 0 96 0 - 6.9-17.5 HH2 TRP 72 - HB2 LEU 65 far 0 89 0 - 7.7-11.9 H GLU 67 - HB2 LEU 365 far 0 99 0 - 9.2-16.9 HZ2 TRP 72 - HB2 LEU 65 far 0 90 0 - 9.9-13.2 Violated in 0 structures by 0.00 A. Peak 2384 from c13no.peaks (8.64, 1.95, 44.11 ppm; 3.90 A): 1 out of 2 assignments used, quality = 0.95: H LEU 65 + HB2 LEU 65 OK 95 95 100 100 2.1-3.5 3.9=100 H LEU 65 - HB2 LEU 365 far 0 95 0 - 7.8-15.8 Violated in 0 structures by 0.00 A. Peak 2385 from c13no.peaks (6.94, 3.92, 58.51 ppm; 5.14 A): 0 out of 5 assignments used, quality = 0.00: QD PHE 92 - HA LEU 65 far 0 81 0 - 6.4-8.5 H LEU 96 - HA LEU 365 far 0 100 0 - 7.7-19.6 H LEU 96 - HA LEU 65 far 0 100 0 - 8.0-14.0 HE22 GLN 59 - HA LEU 365 far 0 71 0 - 8.0-14.5 QD PHE 92 - HA LEU 365 far 0 81 0 - 9.6-12.5 Violated in 20 structures by 1.75 A. Peak 2386 from c13no.peaks (7.25, 3.92, 58.51 ppm; 4.50 A): 1 out of 2 assignments used, quality = 0.98: QD PHE 47 + HA LEU 65 OK 98 98 100 100 2.0-3.3 102=74, 2404/793=68...(12) QD PHE 47 - HA LEU 365 far 0 98 0 - 8.6-19.8 Violated in 0 structures by 0.00 A. Peak 2387 from c13no.peaks (7.37, 3.92, 58.51 ppm; 4.58 A): 2 out of 5 assignments used, quality = 1.00: QE PHE 47 + HA LEU 65 OK 100 100 100 100 1.9-3.9 2.2/2386=75, 315/3.0=75...(11) H GLU 67 + HA LEU 65 OK 74 83 100 90 3.6-4.7 210/3.6=63, 954/3.0=40...(10) QE PHE 47 - HA LEU 365 far 0 100 0 - 8.1-18.2 H GLU 67 - HA LEU 365 far 0 83 0 - 8.6-19.3 H TRP 72 - HA LEU 65 far 0 78 0 - 8.7-9.9 Violated in 0 structures by 0.00 A. Peak 2388 from c13no.peaks (8.65, 3.92, 58.51 ppm; 3.84 A): 2 out of 4 assignments used, quality = 0.94: H LEU 65 + HA LEU 65 OK 76 76 100 100 2.7-2.9 3.0=100 H ARG 66 + HA LEU 65 OK 73 73 100 100 3.5-3.6 3.6=100 H ARG 66 - HA LEU 365 far 0 73 0 - 7.2-17.3 H LEU 65 - HA LEU 365 far 0 76 0 - 9.2-17.2 Violated in 0 structures by 0.00 A. Peak 2389 from c13no.peaks (8.14, 1.95, 44.11 ppm; 5.34 A): 2 out of 9 assignments used, quality = 0.98: H GLN 64 + HB2 LEU 65 OK 88 99 90 99 4.1-6.3 201/930=91, 2390/1.8=52...(7) H LEU 62 + HB2 LEU 65 OK 79 90 88 100 3.9-6.6 887/3.1=72, 3.7/8142=70...(14) HE1 HIS 51 - HB2 LEU 365 far 4 78 5 - 4.7-25.0 H LEU 93 - HB2 LEU 65 far 0 100 0 - 6.6-9.5 H LEU 62 - HB2 LEU 365 far 0 90 0 - 7.3-13.4 H GLN 64 - HB2 LEU 365 far 0 99 0 - 7.4-15.2 HE1 HIS 51 - HB2 LEU 65 far 0 78 0 - 8.7-16.1 H LEU 93 - HB2 LEU 365 far 0 100 0 - 8.9-17.5 H LEU 45 - HB2 LEU 65 far 0 71 0 - 9.7-13.7 Violated in 2 structures by 0.02 A. Peak 2390 from c13no.peaks (8.14, 1.35, 44.11 ppm; 5.50 A increased from 5.31 A): 2 out of 8 assignments used, quality = 0.74: H GLN 64 + HB3 LEU 65 OK 61 99 63 99 5.2-6.4 201/933=91, 208/943=48...(7) H LEU 62 + HB3 LEU 65 OK 32 90 35 100 5.0-7.3 887/3.1=75, 4.3/2367=59...(13) HE1 HIS 51 - HB3 LEU 365 far 4 78 5 - 5.4-24.6 H LEU 93 - HB3 LEU 65 far 0 100 0 - 6.4-9.2 H GLN 64 - HB3 LEU 365 far 0 99 0 - 7.2-16.1 H LEU 62 - HB3 LEU 365 far 0 90 0 - 7.7-13.8 H LEU 93 - HB3 LEU 365 far 0 100 0 - 8.9-17.3 HE1 HIS 51 - HB3 LEU 65 far 0 78 0 - 9.9-16.2 Violated in 9 structures by 0.14 A. Peak 2391 from c13no.peaks (7.37, 0.98, 27.31 ppm; 5.23 A): 2 out of 6 assignments used, quality = 1.00: QE PHE 47 + HG LEU 65 OK 100 100 100 100 2.2-4.6 319/2.1=99, 2397/2.1=96...(16) H GLU 67 + HG LEU 65 OK 24 83 30 95 4.4-6.9 210/4.8=59, 954/3.0=53...(7) QE PHE 47 - HG LEU 365 far 0 100 0 - 6.8-17.0 H GLU 67 - HG LEU 365 far 0 83 0 - 8.0-16.9 HZ2 TRP 72 - HG LEU 65 far 0 100 0 - 9.9-13.5 H TRP 72 - HG LEU 65 far 0 78 0 - 10.0-12.5 Violated in 0 structures by 0.00 A. Peak 2392 from c13no.peaks (8.14, 0.98, 27.31 ppm; 5.50 A increased from 5.41 A): 2 out of 8 assignments used, quality = 0.95: H GLN 64 + HG LEU 65 OK 79 99 80 99 3.3-6.7 201/935=88, 2390/3.0=46...(8) H LEU 62 + HG LEU 65 OK 75 90 83 100 3.2-6.4 887/2.1=84, 4.3/2375=62...(15) H LEU 93 - HG LEU 65 poor 20 100 20 - 5.6-9.4 HE1 HIS 51 - HG LEU 365 far 6 78 8 - 3.1-23.4 H LEU 62 - HG LEU 365 far 0 90 0 - 6.4-12.4 H GLN 64 - HG LEU 365 far 0 99 0 - 7.3-14.8 HE1 HIS 51 - HG LEU 65 far 0 78 0 - 8.0-14.2 H LEU 93 - HG LEU 365 far 0 100 0 - 9.7-16.6 Violated in 5 structures by 0.08 A. Peak 2393 from c13no.peaks (8.64, 0.98, 27.31 ppm; 4.18 A): 1 out of 2 assignments used, quality = 0.89: H LEU 65 + HG LEU 65 OK 89 89 100 100 1.6-4.4 935=89, 2400/2.1=77...(12) H LEU 65 - HG LEU 365 far 0 89 0 - 7.5-15.5 Violated in 3 structures by 0.02 A. Peak 2394 from c13no.peaks (3.99, 0.75, 26.34 ppm; 3.59 A increased from 3.38 A): 1 out of 11 assignments used, quality = 1.00: HA PHE 92 + QD1 LEU 65 OK 100 100 100 100 1.5-3.5 3230=95, 3.0/1170=53...(24) HA GLN 91 - QD1 LEU 65 poor 19 85 23 - 3.6-5.4 HA PRO 112 - QD1 LEU 65 far 2 98 3 - 4.0-5.7 HA GLN 91 - QD1 LEU 365 far 0 85 0 - 5.3-15.1 HA PHE 92 - QD1 LEU 365 far 0 100 0 - 5.8-11.3 HA PRO 112 - QD1 LEU 365 far 0 98 0 - 6.1-12.0 HB3 SER 111 - QD1 LEU 65 far 0 100 0 - 6.9-9.4 HB3 SER 111 - QD1 LEU 365 far 0 100 0 - 8.4-16.2 HA ARG 46 - QD1 LEU 365 far 0 99 0 - 8.4-20.1 HA ARG 46 - QD1 LEU 65 far 0 99 0 - 9.2-10.6 HA GLN 105 - QD1 LEU 65 far 0 92 0 - 9.9-12.8 Violated in 0 structures by 0.00 A. Peak 2395 from c13no.peaks (6.93, 0.75, 26.34 ppm; 3.80 A increased from 3.57 A): 1 out of 6 assignments used, quality = 0.92: QD PHE 92 + QD1 LEU 65 OK 92 92 100 100 2.1-3.8 2402/2.1=62, 2.5/8286=57...(20) HE22 GLN 59 - QD1 LEU 365 far 4 85 5 - 4.2-12.0 H LEU 96 - QD1 LEU 365 far 0 100 0 - 4.8-14.0 H LEU 96 - QD1 LEU 65 far 0 100 0 - 5.4-8.0 QD PHE 92 - QD1 LEU 365 far 0 92 0 - 6.0-8.3 HE22 GLN 59 - QD1 LEU 65 far 0 85 0 - 6.5-9.7 Violated in 1 structures by 0.00 A. Peak 2396 from c13no.peaks (7.03, 0.75, 26.34 ppm; 4.23 A increased from 3.76 A): 2 out of 6 assignments used, quality = 1.00: QD PHE 50 + QD1 LEU 65 OK 100 100 100 100 1.8-4.4 284=100, 281/2.1=91...(17) QE PHE 92 + QD1 LEU 65 OK 32 76 43 100 3.5-5.6 2.2/8289=83, ~2402=48...(15) QD PHE 50 - QD1 LEU 365 far 5 100 5 - 2.2-12.0 HD2 HIS 51 - QD1 LEU 365 far 5 97 5 - 2.8-17.6 HD2 HIS 51 - QD1 LEU 65 far 2 97 3 - 4.8-10.0 QE PHE 92 - QD1 LEU 365 far 0 76 0 - 5.6-8.9 Violated in 0 structures by 0.00 A. Peak 2397 from c13no.peaks (7.37, 0.75, 26.34 ppm; 4.04 A): 1 out of 7 assignments used, quality = 1.00: QE PHE 47 + QD1 LEU 65 OK 100 100 100 100 2.2-4.1 319/2.1=81, 2.2/2398=67...(22) H GLU 67 - QD1 LEU 65 far 0 83 0 - 5.3-6.5 QE PHE 47 - QD1 LEU 365 far 0 100 0 - 6.8-13.2 H GLU 67 - QD1 LEU 365 far 0 83 0 - 7.8-12.9 HZ2 TRP 72 - QD1 LEU 65 far 0 100 0 - 8.3-11.1 H ILE 100 - QD1 LEU 365 far 0 99 0 - 8.5-18.0 H TRP 72 - QD1 LEU 65 far 0 78 0 - 9.0-11.0 Violated in 2 structures by 0.00 A. Peak 2398 from c13no.peaks (7.25, 0.75, 26.34 ppm; 4.18 A): 1 out of 3 assignments used, quality = 0.34: QD PHE 47 + QD1 LEU 65 OK 34 98 35 100 4.0-5.2 2404/2.1=79, 2.2/2397=74...(14) QD PHE 47 - QD1 LEU 365 far 0 98 0 - 7.8-14.2 HE21 GLN 105 - QD1 LEU 65 far 0 100 0 - 8.9-11.7 Violated in 18 structures by 0.81 A. Peak 2399 from c13no.peaks (8.14, 0.75, 26.34 ppm; 4.57 A increased from 4.30 A): 3 out of 9 assignments used, quality = 0.99: H LEU 62 + QD1 LEU 65 OK 90 90 100 100 2.3-4.9 887=85, 882/1598=64...(25) H LEU 93 + QD1 LEU 65 OK 65 100 65 100 3.6-5.8 3.6/8288=73, 421/1170=68...(11) H GLN 64 + QD1 LEU 65 OK 61 99 63 98 4.0-5.6 201/936=71, 180/906=49...(10) HE1 HIS 51 - QD1 LEU 365 far 6 78 8 - 3.3-18.5 H LEU 62 - QD1 LEU 365 far 2 90 3 - 4.6-8.9 H GLN 64 - QD1 LEU 365 far 0 99 0 - 6.3-11.0 H LEU 93 - QD1 LEU 365 far 0 100 0 - 7.3-12.6 HE1 HIS 51 - QD1 LEU 65 far 0 78 0 - 7.9-12.5 H LEU 45 - QD1 LEU 65 far 0 71 0 - 9.7-11.4 Violated in 0 structures by 0.00 A. Peak 2400 from c13no.peaks (8.64, 0.75, 26.34 ppm; 3.93 A): 1 out of 2 assignments used, quality = 0.89: H LEU 65 + QD1 LEU 65 OK 89 89 100 100 2.4-3.9 936=88, 2408/2.1=68...(14) H LEU 65 - QD1 LEU 365 far 0 89 0 - 6.8-11.3 Violated in 5 structures by 0.05 A. Peak 2401 from c13no.peaks (9.16, 0.75, 26.34 ppm; 4.14 A): 1 out of 2 assignments used, quality = 0.99: H PHE 92 + QD1 LEU 65 OK 99 99 100 100 1.6-3.8 1170=98, 3.0/8288=73...(20) H PHE 92 - QD1 LEU 365 far 0 99 0 - 6.9-12.3 Violated in 0 structures by 0.00 A. Peak 2402 from c13no.peaks (6.93, 0.60, 25.69 ppm; 4.14 A): 1 out of 6 assignments used, quality = 0.39: QD PHE 92 + QD2 LEU 65 OK 39 92 43 100 3.9-5.6 2395/2.1=80, ~8286=42...(17) H LEU 96 - QD2 LEU 65 far 0 100 0 - 5.1-9.2 HE22 GLN 59 - QD2 LEU 365 far 0 85 0 - 5.1-12.4 QD PHE 92 - QD2 LEU 365 far 0 92 0 - 6.2-9.6 H LEU 96 - QD2 LEU 365 far 0 100 0 - 6.9-14.2 HE22 GLN 59 - QD2 LEU 65 far 0 85 0 - 8.3-11.5 Violated in 16 structures by 0.40 A. Peak 2403 from c13no.peaks (7.03, 0.60, 25.69 ppm; 3.84 A): 1 out of 6 assignments used, quality = 1.00: QD PHE 50 + QD2 LEU 65 OK 100 100 100 100 1.5-3.1 281=100, 2.5/2370=64...(17) HD2 HIS 51 - QD2 LEU 365 far 0 97 0 - 4.5-18.2 QD PHE 50 - QD2 LEU 365 far 0 100 0 - 4.5-13.3 QE PHE 92 - QD2 LEU 65 far 0 76 0 - 5.4-7.3 QE PHE 92 - QD2 LEU 365 far 0 76 0 - 6.1-10.3 HD2 HIS 51 - QD2 LEU 65 far 0 97 0 - 6.2-9.2 Violated in 0 structures by 0.00 A. Peak 2404 from c13no.peaks (7.25, 0.60, 25.69 ppm; 3.91 A increased from 3.68 A): 1 out of 3 assignments used, quality = 0.98: QD PHE 47 + QD2 LEU 65 OK 98 98 100 100 2.7-4.1 303=92, 2.2/319=75...(16) QD PHE 47 - QD2 LEU 365 far 0 98 0 - 7.9-15.8 HE21 GLN 105 - QD2 LEU 65 far 0 100 0 - 9.2-12.7 Violated in 3 structures by 0.01 A. Peak 2405 from c13no.peaks (7.37, 0.60, 25.69 ppm; 3.75 A): 1 out of 6 assignments used, quality = 1.00: QE PHE 47 + QD2 LEU 65 OK 100 100 100 100 1.8-3.8 319=100, 2.2/2404=64...(21) H GLU 67 - QD2 LEU 65 far 0 83 0 - 4.6-6.0 H GLU 67 - QD2 LEU 365 far 0 83 0 - 6.3-15.2 QE PHE 47 - QD2 LEU 365 far 0 100 0 - 7.5-14.7 HZ2 TRP 72 - QD2 LEU 65 far 0 100 0 - 8.3-10.9 H TRP 72 - QD2 LEU 65 far 0 78 0 - 8.6-10.2 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): 2 out of 10 assignments used, quality = 0.95: H HIS 51 + QD2 LEU 65 OK 86 90 95 100 4.2-6.1 4.5/281=82, 4.5/2370=76...(8) H ALA 63 + QD2 LEU 65 OK 61 95 65 100 4.0-6.8 906/2.1=84, 202/937=74...(7) H GLU 90 - QD2 LEU 65 poor 20 99 20 - 5.2-7.6 H HIS 51 - QD2 LEU 365 far 5 90 5 - 4.1-16.6 H ALA 63 - QD2 LEU 365 lone 1 95 28 2 3.8-10.9 H ALA 117 - QD2 LEU 365 far 0 85 0 - 6.8-15.2 H THR 56 - QD2 LEU 365 far 0 71 0 - 6.9-16.9 H GLU 90 - QD2 LEU 365 far 0 99 0 - 8.3-16.1 H THR 56 - QD2 LEU 65 far 0 71 0 - 9.3-11.8 H ALA 117 - QD2 LEU 65 far 0 85 0 - 9.7-11.7 Violated in 0 structures by 0.00 A. Peak 2407 from c13no.peaks (8.13, 0.60, 25.69 ppm; 5.50 A increased from 5.13 A): 3 out of 9 assignments used, quality = 0.99: H GLN 64 + QD2 LEU 65 OK 92 100 93 100 3.5-6.1 181/2408=88, 2390/3.1=44...(10) H LEU 62 + QD2 LEU 65 OK 71 98 73 100 3.7-6.4 887/2.1=92, 888/2374=81...(19) H LEU 93 + QD2 LEU 65 OK 60 100 60 100 4.5-7.2 4.3/2402=74, 421/1171=73...(9) H LEU 62 - QD2 LEU 365 far 7 98 8 - 5.8-10.5 H GLN 64 - QD2 LEU 365 far 5 100 5 - 5.1-12.8 HE1 HIS 51 - QD2 LEU 365 far 5 60 8 - 1.8-18.9 H LEU 45 - QD2 LEU 65 far 0 87 0 - 7.9-9.5 HE1 HIS 51 - QD2 LEU 65 far 0 60 0 - 8.0-11.1 H LEU 93 - QD2 LEU 365 far 0 100 0 - 9.5-14.2 Violated in 0 structures by 0.00 A. Peak 2408 from c13no.peaks (8.64, 0.60, 25.69 ppm; 4.06 A): 1 out of 3 assignments used, quality = 0.89: H LEU 65 + QD2 LEU 65 OK 89 89 100 100 1.9-4.0 937=88, 2400/2.1=75...(12) H LEU 65 - QD2 LEU 365 far 0 89 0 - 6.4-13.4 HE ARG 44 - QD2 LEU 65 far 0 95 0 - 8.7-11.7 Violated in 0 structures by 0.00 A. Peak 2409 from c13no.peaks (9.16, 0.60, 25.69 ppm; 5.19 A): 1 out of 2 assignments used, quality = 0.99: H PHE 92 + QD2 LEU 65 OK 99 99 100 100 2.7-4.7 1171=99, 1170/2.1=98...(18) H PHE 92 - QD2 LEU 365 far 0 99 0 - 8.5-14.0 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 9 assignments used, quality = 1.00: QB ARG 66 + QG ARG 66 OK 100 100 100 100 2.0-2.1 2.1=100 HG2 GLN 91 - QG ARG 366 far 12 83 15 - 2.1-16.5 HB2 LYS 80 - QG ARG 66 far 0 92 0 - 5.0-7.8 QB ARG 66 - QG ARG 366 far 0 100 0 - 7.4-12.7 HG2 GLN 91 - QG ARG 66 far 0 83 0 - 7.4-10.0 HB3 PRO 109 - QG ARG 366 far 0 63 0 - 8.6-18.2 HG LEU 96 - QG ARG 366 far 0 90 0 - 8.6-17.7 HB2 LYS 80 - QG ARG 366 far 0 92 0 - 8.9-15.8 HB3 PRO 109 - QG ARG 66 far 0 63 0 - 9.1-15.5 Violated in 0 structures by 0.00 A. Peak 2411 from c13no.peaks (1.12, 1.59, 30.54 ppm; 4.46 A increased from 4.20 A): 1 out of 5 assignments used, quality = 1.00: QG2 VAL 88 + QG ARG 66 OK 100 100 100 100 3.4-4.6 3144=98, 2425/2.1=88...(15) QG2 VAL 88 - QG ARG 366 far 0 100 0 - 6.6-12.4 QG1 VAL 119 - QG ARG 366 far 0 78 0 - 8.4-15.2 QG1 VAL 119 - QG ARG 66 far 0 78 0 - 8.8-13.0 Violated in 5 structures by 0.07 A. Peak 2412 from c13no.peaks (0.90, 1.59, 30.54 ppm; 4.60 A): 1 out of 13 assignments used, quality = 0.97: QG1 VAL 88 + QG ARG 66 OK 97 100 98 100 3.4-5.0 2.1/3144=93, 2426/2.1=89...(17) QG1 VAL 88 - QG ARG 366 far 0 100 0 - 6.1-10.5 QD2 LEU 86 - QG ARG 366 far 0 92 0 - 6.3-16.6 HB3 LEU 96 - QG ARG 366 far 0 92 0 - 6.6-19.5 QD2 LEU 118 - QG ARG 366 far 0 97 0 - 7.4-16.4 QD2 LEU 86 - QG ARG 66 far 0 92 0 - 8.2-10.5 QD1 LEU 118 - QG ARG 366 far 0 65 0 - 8.3-16.8 QG2 ILE 100 - QG ARG 366 far 0 100 0 - 9.0-16.7 QD1 ILE 100 - QG ARG 366 far 0 71 0 - 9.3-17.1 QD2 LEU 118 - QG ARG 66 far 0 97 0 - 9.4-15.5 QG2 ILE 100 - QG ARG 66 far 0 100 0 - 9.5-14.4 QG2 VAL 77 - QG ARG 66 far 0 85 0 - 9.8-11.7 Violated in 2 structures by 0.05 A. Peak 2413 from c13no.peaks (0.75, 1.59, 30.54 ppm; 5.50 A increased from 5.28 A): 3 out of 10 assignments used, quality = 1.00: QD1 LEU 65 + QG ARG 66 OK 99 100 100 99 3.7-5.8 946/942=77, 8282/2412=75...(10) QD1 LEU 84 + QG ARG 66 OK 79 96 98 85 4.7-6.0 2427/2.1=55, 2431/3.4=42...(4) QD1 LEU 87 + QG ARG 66 OK 32 96 50 68 5.1-6.5 2431/3.4=42, 2427/2.1=22...(4) QD1 LEU 87 - QG ARG 366 poor 19 96 20 - 5.0-13.4 QD2 LEU 89 - QG ARG 66 far 7 93 8 - 5.7-10.6 QD1 LEU 65 - QG ARG 366 lone 0 100 33 1 4.8-10.4 QD2 LEU 45 - QG ARG 366 far 0 78 0 - 6.5-19.8 QD2 LEU 89 - QG ARG 366 far 0 93 0 - 6.6-13.8 QD1 LEU 84 - QG ARG 366 far 0 96 0 - 9.7-15.4 Violated in 0 structures by 0.00 A. Peak 2415 from c13no.peaks (3.04, 1.59, 30.54 ppm; 4.45 A): 1 out of 6 assignments used, quality = 1.00: HD3 ARG 66 + QG ARG 66 OK 100 100 100 100 2.1-2.5 2.5=100 HB3 PHE 47 - QG ARG 366 far 2 99 3 - 4.0-18.8 HB3 PHE 92 - QG ARG 366 far 0 97 0 - 6.2-15.8 HB3 PHE 92 - QG ARG 66 far 0 97 0 - 6.7-11.4 HD3 ARG 66 - QG ARG 366 far 0 100 0 - 7.2-14.1 HB3 PHE 47 - QG ARG 66 far 0 99 0 - 8.7-9.8 Violated in 0 structures by 0.00 A. Peak 2416 from c13no.peaks (3.09, 1.59, 30.54 ppm; 4.24 A): 1 out of 10 assignments used, quality = 1.00: HD2 ARG 66 + QG ARG 66 OK 100 100 100 100 2.1-2.5 2.5=100 HB2 PHE 92 - QG ARG 366 far 0 97 0 - 6.2-14.4 HB2 CYS 49 - QG ARG 366 far 0 97 0 - 6.6-22.0 HB2 PHE 92 - QG ARG 66 far 0 97 0 - 6.6-9.8 HE2 LYS 80 - QG ARG 66 far 0 97 0 - 6.7-10.1 HA CYS 69 - QG ARG 66 far 0 73 0 - 6.7-7.8 HE2 LYS 80 - QG ARG 366 far 0 97 0 - 8.0-16.3 HD2 ARG 66 - QG ARG 366 far 0 100 0 - 8.6-14.8 HA CYS 69 - QG ARG 366 far 0 73 0 - 8.6-17.8 HB2 CYS 49 - QG ARG 66 far 0 97 0 - 9.4-13.6 Violated in 0 structures by 0.00 A. Peak 2417 from c13no.peaks (3.80, 1.59, 30.54 ppm; 4.21 A): 1 out of 13 assignments used, quality = 1.00: HA ARG 66 + QG ARG 66 OK 100 100 100 100 3.2-3.4 3.4=100 HA LEU 62 - QG ARG 66 poor 13 78 40 42 3.8-6.2 8202/2412=21...(3) HA GLU 113 - QG ARG 366 far 10 100 10 - 1.9-14.0 HA GLU 113 - QG ARG 66 far 10 100 10 - 4.2-12.7 HA3 GLY 94 - QG ARG 366 far 2 92 3 - 2.7-20.2 HA LEU 62 - QG ARG 366 far 0 78 0 - 6.3-10.1 HA LYS 80 - QG ARG 66 far 0 95 0 - 6.4-8.1 HA GLU 54 - QG ARG 366 far 0 63 0 - 6.5-19.6 HD3 PRO 112 - QG ARG 66 far 0 100 0 - 6.8-9.8 HD3 PRO 112 - QG ARG 366 far 0 100 0 - 7.1-14.3 HD2 PRO 97 - QG ARG 366 far 0 92 0 - 8.7-20.5 HA ARG 66 - QG ARG 366 far 0 100 0 - 8.7-15.0 HD3 PRO 58 - QG ARG 366 far 0 96 0 - 9.0-17.2 Violated in 0 structures by 0.00 A. Peak 2418 from c13no.peaks (4.10, 1.59, 30.54 ppm; 5.04 A): 2 out of 11 assignments used, quality = 0.99: HA ALA 63 + QG ARG 66 OK 96 100 100 96 1.8-3.8 2421/2.5=75, 2319/942=66...(4) HA GLN 64 + QG ARG 66 OK 64 76 100 84 3.3-4.8 214/4.1=54, 2453/2459=23...(6) HA GLU 114 - QG ARG 366 far 7 97 8 - 5.1-17.8 HA TYR 52 - QG ARG 366 far 5 100 5 - 5.4-17.8 HA GLN 64 - QG ARG 366 far 4 76 5 - 4.2-15.7 HA GLU 85 - QG ARG 66 far 0 73 0 - 6.4-7.9 HA ALA 63 - QG ARG 366 far 0 100 0 - 6.8-13.0 HA GLU 114 - QG ARG 66 far 0 97 0 - 7.5-16.1 HA GLU 85 - QG ARG 366 far 0 73 0 - 8.5-17.1 HA TYR 52 - QG ARG 66 far 0 100 0 - 8.9-12.2 HD2 PRO 58 - QG ARG 366 far 0 99 0 - 9.0-17.2 Violated in 0 structures by 0.00 A. Peak 2419 from c13no.peaks (1.86, 3.04, 43.48 ppm; 3.38 A): 1 out of 8 assignments used, quality = 1.00: QB ARG 66 + HD3 ARG 66 OK 100 100 100 100 2.1-3.4 3.2=100 HG2 GLN 91 - HD3 ARG 366 far 14 83 18 - 2.9-20.1 HB2 LYS 80 - HD3 ARG 66 far 5 92 5 - 3.5-7.4 HB3 PRO 109 - HD3 ARG 366 far 0 63 0 - 8.2-22.3 HB2 LYS 80 - HD3 ARG 366 far 0 92 0 - 8.5-19.8 QB ARG 66 - HD3 ARG 366 far 0 100 0 - 8.6-15.0 HB2 LYS 80 - HD2 ARG 78 far 0 60 0 - 8.8-10.0 HG2 GLN 91 - HD3 ARG 66 far 0 83 0 - 9.5-13.2 Violated in 0 structures by 0.00 A. Peak 2420 from c13no.peaks (1.59, 3.04, 43.48 ppm; 3.72 A): 1 out of 14 assignments used, quality = 1.00: QG ARG 66 + HD3 ARG 66 OK 100 100 100 100 2.1-2.5 2.5=100 QG ARG 48 - HD3 ARG 366 far 9 71 13 - 2.3-21.4 HG2 LYS 80 - HD3 ARG 66 far 3 60 5 - 3.5-9.3 QB ALA 95 - HD3 ARG 366 far 2 85 3 - 4.1-17.2 QG ARG 66 - HD3 ARG 366 far 0 100 0 - 7.2-14.1 HG LEU 45 - HD3 ARG 366 far 0 78 0 - 7.5-28.2 QB ALA 43 - HD3 ARG 366 far 0 90 0 - 7.6-20.9 QG ARG 74 - HD2 ARG 78 far 0 68 0 - 7.6-9.7 QB ALA 95 - HD3 ARG 66 far 0 85 0 - 8.1-12.9 HG2 LYS 80 - HD2 ARG 78 far 0 35 0 - 8.4-10.8 QG ARG 74 - HD3 ARG 66 far 0 99 0 - 9.1-12.8 QB ALA 43 - HD3 ARG 66 far 0 90 0 - 9.2-11.8 Violated in 0 structures by 0.00 A. Peak 2421 from c13no.peaks (4.10, 3.04, 43.48 ppm; 4.88 A): 1 out of 11 assignments used, quality = 0.83: HA ALA 63 + HD3 ARG 66 OK 83 100 98 85 2.0-4.9 2422/1.8=52...(4) HA GLN 64 - HD3 ARG 66 poor 17 87 20 - 3.8-7.2 HA GLU 114 - HD3 ARG 366 far 5 92 5 - 4.3-21.0 HA GLN 64 - HD3 ARG 366 far 2 87 3 - 4.2-19.0 HA GLU 85 - HD3 ARG 66 far 0 60 0 - 5.9-10.2 HA ALA 63 - HD3 ARG 366 far 0 100 0 - 7.2-15.9 HA TYR 52 - HD3 ARG 366 far 0 100 0 - 7.3-21.4 HA GLU 114 - HD3 ARG 66 far 0 92 0 - 7.4-20.2 HA ARG 74 - HD2 ARG 78 far 0 34 0 - 7.6-9.4 HA GLU 85 - HD3 ARG 366 far 0 60 0 - 8.2-19.8 HA ARG 74 - HD3 ARG 66 far 0 57 0 - 8.9-11.7 Violated in 4 structures by 0.08 A. Peak 2422 from c13no.peaks (4.10, 3.09, 43.48 ppm; 5.43 A increased from 4.82 A): 2 out of 11 assignments used, quality = 0.95: HA ALA 63 + HD2 ARG 66 OK 93 100 95 98 2.3-5.4 2421/1.8=92, 2319/940=53...(4) HA GLN 64 + HD2 ARG 66 OK 27 87 43 74 5.1-7.3 214/949=51, 2418/2.5=32...(4) HA GLU 114 - HD2 ARG 366 far 2 92 3 - 5.7-20.7 HA GLN 64 - HD2 ARG 366 far 2 87 3 - 5.8-20.0 HA GLU 114 - HD2 ARG 66 far 0 92 0 - 6.2-20.5 HA ALA 63 - HD2 ARG 366 far 0 100 0 - 6.5-15.7 HA GLU 85 - HD2 ARG 66 far 0 60 0 - 6.5-9.4 HA GLU 85 - HD2 ARG 366 far 0 60 0 - 7.2-21.1 HA ARG 74 - HD2 ARG 78 far 0 32 0 - 7.6-9.4 HA ARG 74 - HD2 ARG 66 far 0 57 0 - 7.8-11.7 HA TYR 52 - HD2 ARG 366 far 0 100 0 - 7.9-22.6 Violated in 0 structures by 0.00 A. Peak 2423 from c13no.peaks (1.86, 3.09, 43.48 ppm; 3.44 A): 1 out of 9 assignments used, quality = 1.00: QB ARG 66 + HD2 ARG 66 OK 100 100 100 100 2.0-3.1 3.2=100 HG2 GLN 91 - HD2 ARG 366 far 8 83 10 - 1.7-21.1 HB2 LYS 80 - HD2 ARG 66 far 0 92 0 - 4.3-8.4 QB ARG 66 - HD2 ARG 366 far 0 100 0 - 8.3-16.1 HB2 LYS 80 - HD2 ARG 78 far 0 57 0 - 8.8-10.0 HB3 PRO 109 - HD2 ARG 366 far 0 63 0 - 9.0-22.4 HG2 GLN 91 - HD2 ARG 66 far 0 83 0 - 9.0-12.8 HB3 PRO 109 - HD2 ARG 66 far 0 63 0 - 9.0-19.5 HB2 LYS 80 - HD2 ARG 366 far 0 92 0 - 9.1-19.5 Violated in 0 structures by 0.00 A. Peak 2424 from c13no.peaks (1.59, 3.09, 43.48 ppm; 3.61 A): 1 out of 14 assignments used, quality = 1.00: QG ARG 66 + HD2 ARG 66 OK 100 100 100 100 2.1-2.5 2.5=100 QG ARG 48 - HD2 ARG 366 far 7 71 10 - 2.9-22.6 HG2 LYS 80 - HD2 ARG 66 far 0 60 0 - 4.3-9.3 QB ALA 95 - HD2 ARG 366 far 0 85 0 - 4.7-17.9 HG LEU 45 - HD2 ARG 366 far 0 78 0 - 7.6-29.5 QG ARG 74 - HD2 ARG 78 far 0 66 0 - 7.6-9.7 QG ARG 74 - HD2 ARG 66 far 0 99 0 - 8.1-12.1 QB ALA 43 - HD2 ARG 366 far 0 90 0 - 8.2-22.0 QB ALA 95 - HD2 ARG 66 far 0 85 0 - 8.2-12.9 QB ALA 43 - HD2 ARG 66 far 0 90 0 - 8.3-11.5 HG2 LYS 80 - HD2 ARG 78 far 0 34 0 - 8.4-10.8 QG ARG 66 - HD2 ARG 366 far 0 100 0 - 8.6-14.8 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 = 1.00: QG2 VAL 88 + QB ARG 66 OK 100 100 100 100 2.0-3.5 3145=76, 3144/2.1=75...(16) QG2 VAL 88 - QB ARG 366 far 0 100 0 - 7.0-12.4 QG1 VAL 119 - QB ARG 66 far 0 78 0 - 9.0-12.8 Violated in 0 structures by 0.00 A. Peak 2426 from c13no.peaks (0.90, 1.86, 30.54 ppm; 3.86 A): 1 out of 13 assignments used, quality = 0.97: QG1 VAL 88 + QB ARG 66 OK 97 100 98 100 2.2-3.9 3147=90, 2.1/2425=72...(18) QD2 LEU 86 - QB ARG 366 far 0 92 0 - 5.6-16.2 QD2 LEU 86 - QB ARG 66 far 0 92 0 - 6.5-9.3 HB3 LEU 96 - QB ARG 366 far 0 92 0 - 6.5-20.7 QG1 VAL 88 - QB ARG 366 far 0 100 0 - 6.8-10.4 QG2 ILE 100 - QB ARG 366 far 0 100 0 - 9.0-17.5 QD2 LEU 118 - QB ARG 366 far 0 97 0 - 9.1-16.8 QG2 VAL 77 - QB ARG 66 far 0 85 0 - 9.1-10.6 QD1 ILE 100 - QB ARG 366 far 0 71 0 - 9.3-18.1 QD2 LEU 118 - QB ARG 66 far 0 97 0 - 9.4-15.2 QG2 ILE 100 - QB ARG 66 far 0 100 0 - 9.7-15.0 QD1 LEU 118 - QB ARG 366 far 0 65 0 - 9.7-17.1 Violated in 5 structures by 0.08 A. Peak 2427 from c13no.peaks (0.75, 1.86, 30.54 ppm; 4.41 A): 3 out of 10 assignments used, quality = 0.77: QD1 LEU 84 + QB ARG 66 OK 62 96 100 64 3.5-4.5 2431/2.5=36, ~8248=20...(4) QD1 LEU 87 + QB ARG 66 OK 25 96 43 60 3.7-5.6 2431/2.5=36...(4) QD1 LEU 65 + QB ARG 66 OK 22 100 23 98 3.6-5.7 8282/2426=63, 946/941=61...(10) QD2 LEU 89 - QB ARG 66 far 5 93 5 - 4.5-9.0 QD1 LEU 65 - QB ARG 366 far 0 100 0 - 5.2-11.5 QD1 LEU 87 - QB ARG 366 far 0 96 0 - 5.5-13.9 QD2 LEU 89 - QB ARG 366 far 0 93 0 - 6.8-14.2 QD2 LEU 45 - QB ARG 366 far 0 78 0 - 7.2-20.8 QD1 LEU 84 - QB ARG 366 far 0 96 0 - 9.5-14.8 Violated in 1 structures by 0.00 A. Peak 2428 from c13no.peaks (3.04, 1.86, 30.54 ppm; 3.83 A): 1 out of 6 assignments used, quality = 1.00: HD3 ARG 66 + QB ARG 66 OK 100 100 100 100 2.1-3.4 3.2=100 HB3 PHE 47 - QB ARG 366 far 0 99 0 - 5.0-19.7 HB3 PHE 92 - QB ARG 66 far 0 97 0 - 6.7-10.9 HB3 PHE 92 - QB ARG 366 far 0 97 0 - 6.8-16.7 HB3 PHE 47 - QB ARG 66 far 0 99 0 - 8.0-9.7 HD3 ARG 66 - QB ARG 366 far 0 100 0 - 8.6-15.0 Violated in 0 structures by 0.00 A. Peak 2429 from c13no.peaks (1.12, 3.80, 60.81 ppm; 3.40 A): 1 out of 7 assignments used, quality = 1.00: QG2 VAL 88 + HA ARG 66 OK 100 100 100 100 1.8-3.7 8234=80, 2425/2.5=52...(18) QG2 VAL 88 - HA GLU 113 far 0 57 0 - 4.1-10.3 QG1 VAL 119 - HA GLU 413 far 0 38 0 - 5.7-14.8 QG1 VAL 119 - HA GLU 113 far 0 38 0 - 5.9-8.3 QG2 VAL 88 - HA GLU 413 far 0 57 0 - 6.3-13.8 QG2 VAL 88 - HA ARG 366 far 0 100 0 - 9.7-14.7 Violated in 4 structures by 0.04 A. Peak 2430 from c13no.peaks (0.90, 3.80, 60.81 ppm; 4.84 A increased from 4.08 A): 1 out of 20 assignments used, quality = 1.00: QG1 VAL 88 + HA ARG 66 OK 100 100 100 100 2.5-4.7 2.1/2429=98, 2426/2.5=88...(21) QG1 VAL 88 - HA GLU 113 poor 19 58 43 77 3.0-8.3 3794/3801=23...(8) HB3 LEU 96 - HA GLU 413 poor 11 48 23 - 4.4-18.9 QG1 VAL 88 - HA GLU 413 far 3 58 5 - 5.2-12.3 QG2 ILE 100 - HA GLU 413 far 1 57 3 - 4.4-16.1 QD1 ILE 100 - HA GLU 413 far 1 34 3 - 1.7-16.0 QD2 LEU 118 - HA GLU 113 far 0 53 0 - 6.0-7.1 QD2 LEU 86 - HA ARG 66 far 0 92 0 - 6.5-9.0 QD1 LEU 118 - HA GLU 113 far 0 31 0 - 6.9-7.8 QG2 ILE 100 - HA GLU 113 far 0 57 0 - 6.9-11.0 QD1 LEU 118 - HA GLU 413 far 0 31 0 - 7.5-17.4 QD2 LEU 86 - HA ARG 366 far 0 92 0 - 8.1-19.4 HB3 LEU 96 - HA GLU 113 far 0 48 0 - 8.2-13.4 QD1 ILE 100 - HA GLU 113 far 0 34 0 - 8.6-12.4 HB3 LEU 96 - HA ARG 366 far 0 92 0 - 8.7-22.4 QG1 VAL 88 - HA ARG 366 far 0 100 0 - 9.4-12.8 QD2 LEU 118 - HA GLU 413 far 0 53 0 - 9.8-16.6 QG2 VAL 77 - HA ARG 66 far 0 85 0 - 9.9-11.3 QD2 LEU 86 - HA GLU 413 far 0 48 0 - 9.9-19.5 Violated in 2 structures by 0.02 A. Peak 2431 from c13no.peaks (0.75, 3.80, 60.81 ppm; 4.24 A increased from 3.99 A): 2 out of 18 assignments used, quality = 0.98: QD1 LEU 87 + HA ARG 66 OK 85 96 98 92 2.8-4.3 8273=44, 3117/8248=26...(14) QD1 LEU 84 + HA ARG 66 OK 84 96 98 90 3.3-4.2 3002/2546=40...(9) QD2 LEU 89 - HA GLU 113 far 9 49 18 - 3.7-6.8 QD1 LEU 65 - HA ARG 66 far 5 100 5 - 4.2-5.7 QD1 LEU 65 - HA GLU 113 far 3 58 5 - 4.8-8.8 QD2 LEU 89 - HA GLU 413 far 0 49 0 - 5.1-14.9 QD2 LEU 89 - HA ARG 66 far 0 93 0 - 5.3-9.8 QD1 LEU 65 - HA GLU 413 far 0 58 0 - 5.7-12.1 QD1 LEU 87 - HA GLU 413 far 0 51 0 - 7.2-16.4 QD1 LEU 65 - HA ARG 366 far 0 100 0 - 7.7-13.3 QD1 LEU 87 - HA GLU 113 far 0 51 0 - 8.0-14.6 QD1 LEU 87 - HA ARG 366 far 0 96 0 - 8.1-17.1 QD1 LEU 84 - HA GLU 413 far 0 51 0 - 8.2-17.9 QD2 LEU 45 - HA ARG 366 far 0 78 0 - 8.3-24.7 QD1 LEU 84 - HA GLU 113 far 0 51 0 - 8.6-15.1 QD2 LEU 45 - HA GLU 413 far 0 38 0 - 8.7-22.1 QD2 LEU 89 - HA ARG 366 far 0 93 0 - 9.5-17.2 Violated in 0 structures by 0.00 A. Peak 2432 from c13no.peaks (7.39, 1.59, 30.54 ppm; 5.06 A): 2 out of 6 assignments used, quality = 1.00: H GLU 67 + QG ARG 66 OK 100 100 100 100 1.6-2.3 4.1=100 QE PHE 47 + QG ARG 66 OK 62 87 75 96 4.8-5.9 3164/3144=73...(7) QE PHE 47 - QG ARG 366 lone 0 87 25 1 2.4-13.2 HH2 TRP 72 - QG ARG 366 far 0 97 0 - 6.0-18.6 H GLU 67 - QG ARG 366 far 0 100 0 - 6.4-15.1 HZ2 TRP 72 - QG ARG 366 far 0 78 0 - 8.2-20.5 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 366 far 9 89 10 - 2.2-20.7 HE22 GLN 64 - HD3 ARG 66 far 0 89 0 - 7.8-12.5 Violated in 19 structures by 5.02 A. Peak 2434 from c13no.peaks (7.40, 3.04, 43.48 ppm; 5.47 A): 1 out of 5 assignments used, quality = 0.98: H GLU 67 + HD3 ARG 66 OK 98 98 100 100 1.9-4.9 949/1.8=93, 952/3.2=92...(9) QE PHE 47 - HD3 ARG 366 poor 17 63 28 - 1.8-15.3 HH2 TRP 72 - HD3 ARG 366 far 7 100 8 - 4.1-21.7 QE PHE 47 - HD3 ARG 66 far 0 63 0 - 6.2-8.5 H GLU 67 - HD3 ARG 366 far 0 98 0 - 7.2-18.0 Violated in 0 structures by 0.00 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 9 89 10 - 3.6-21.7 HE22 GLN 64 - HD2 ARG 66 far 0 89 0 - 8.5-12.3 Violated in 19 structures by 5.33 A. Peak 2436 from c13no.peaks (7.39, 3.09, 43.48 ppm; 5.47 A): 1 out of 7 assignments used, quality = 1.00: H GLU 67 + HD2 ARG 66 OK 100 100 100 100 2.5-4.8 952/3.2=94, 949=89...(12) QE PHE 47 - HD2 ARG 366 poor 19 76 25 - 1.6-16.5 HH2 TRP 72 - HD2 ARG 366 far 5 99 5 - 5.3-22.8 QE PHE 47 - HD2 ARG 66 far 2 76 3 - 5.8-8.3 HZ2 TRP 72 - HD2 ARG 366 far 0 65 0 - 7.7-24.7 HZ2 TRP 72 - HD2 ARG 78 far 0 37 0 - 8.2-10.1 H GLU 67 - HD2 ARG 366 far 0 100 0 - 8.4-19.1 Violated in 0 structures by 0.00 A. Peak 2437 from c13no.peaks (7.39, 1.86, 30.54 ppm; 3.95 A): 1 out of 8 assignments used, quality = 1.00: H GLU 67 + QB ARG 66 OK 100 100 100 100 2.8-3.6 952=98, 210/941=67...(9) QE PHE 47 - QB ARG 366 poor 17 76 23 - 3.2-14.1 QE PHE 47 - QB ARG 66 far 6 76 8 - 3.5-5.6 HH2 TRP 72 - QB ARG 366 far 0 99 0 - 4.8-19.5 HZ2 TRP 72 - QB ARG 366 far 0 65 0 - 6.8-20.0 H GLU 67 - QB ARG 366 far 0 100 0 - 7.0-15.5 HH2 TRP 72 - QB ARG 66 far 0 99 0 - 8.5-10.1 HZ2 TRP 72 - QB ARG 66 far 0 65 0 - 9.4-10.8 Violated in 0 structures by 0.00 A. Peak 2438 from c13no.peaks (7.39, 3.80, 60.81 ppm; 4.44 A): 2 out of 12 assignments used, quality = 1.00: H GLU 67 + HA ARG 66 OK 100 100 100 100 3.4-3.6 3.6=100 QE PHE 47 + HA ARG 66 OK 73 76 100 96 1.9-4.5 3164/2429=56...(12) H GLU 67 - HA GLU 413 far 1 57 3 - 4.1-18.2 QE PHE 47 - HA GLU 413 far 1 37 3 - 5.0-16.0 QE PHE 47 - HA ARG 366 far 0 76 0 - 5.8-17.3 HH2 TRP 72 - HA ARG 366 far 0 99 0 - 7.4-22.0 QE PHE 47 - HA GLU 113 far 0 37 0 - 7.5-13.3 HH2 TRP 72 - HA ARG 66 far 0 99 0 - 7.6-9.2 H GLU 67 - HA GLU 113 far 0 57 0 - 7.7-15.8 HZ2 TRP 72 - HA ARG 66 far 0 65 0 - 8.9-10.2 HZ2 TRP 72 - HA ARG 366 far 0 65 0 - 9.3-23.3 HH2 TRP 72 - HA GLU 413 far 0 56 0 - 9.8-23.3 Violated in 0 structures by 0.00 A. Peak 2439 from c13no.peaks (8.68, 3.04, 43.48 ppm; 5.04 A increased from 4.75 A): 1 out of 5 assignments used, quality = 1.00: H ARG 66 + HD3 ARG 66 OK 100 100 100 100 3.5-5.1 942/2.5=95, 941/3.2=95...(9) H GLU 81 - HD3 ARG 66 far 0 65 0 - 5.9-9.5 H GLU 81 - HD3 ARG 366 far 0 65 0 - 7.2-20.0 H ARG 66 - HD3 ARG 366 far 0 100 0 - 8.1-15.5 H GLU 81 - HD2 ARG 78 far 0 39 0 - 8.3-9.1 Violated in 1 structures by 0.01 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 366 far 3 57 5 - 5.4-18.2 H VAL 88 - HD3 ARG 66 far 0 57 0 - 7.1-9.9 Violated in 20 structures by 4.23 A. Peak 2441 from c13no.peaks (8.69, 3.09, 43.48 ppm; 4.96 A): 1 out of 5 assignments used, quality = 0.97: H ARG 66 + HD2 ARG 66 OK 97 97 100 100 2.6-4.8 942/2.5=92, 941/3.2=91...(9) H GLU 81 - HD2 ARG 66 far 0 78 0 - 6.0-9.1 H GLU 81 - HD2 ARG 366 far 0 78 0 - 7.9-19.9 H GLU 81 - HD2 ARG 78 far 0 46 0 - 8.3-9.1 H ARG 66 - HD2 ARG 366 far 0 97 0 - 8.6-16.6 Violated in 0 structures by 0.00 A. Peak 2442 from c13no.peaks (9.00, 3.09, 43.48 ppm; 5.24 A): 0 out of 0 assignments used, quality = 0.00: Peak 2443 from c13no.peaks (8.69, 1.59, 30.54 ppm; 4.35 A): 1 out of 4 assignments used, quality = 0.97: H ARG 66 + QG ARG 66 OK 97 97 100 100 1.6-2.9 4.3=100 H ARG 66 - QG ARG 366 far 0 97 0 - 6.7-12.9 H GLU 81 - QG ARG 66 far 0 78 0 - 7.0-8.7 H GLU 81 - QG ARG 366 far 0 78 0 - 8.3-16.0 Violated in 0 structures by 0.00 A. Peak 2444 from c13no.peaks (9.00, 1.59, 30.54 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 2445 from c13no.peaks (8.69, 3.80, 60.81 ppm; 3.77 A): 1 out of 6 assignments used, quality = 0.97: H ARG 66 + HA ARG 66 OK 97 97 100 100 2.7-2.8 3.0=100 H ARG 66 - HA GLU 413 far 0 53 0 - 4.8-16.7 H ARG 66 - HA GLU 113 far 0 53 0 - 5.5-13.2 H GLU 81 - HA ARG 66 far 0 78 0 - 7.5-9.2 H GLU 81 - HA GLU 113 far 0 38 0 - 9.0-16.5 H GLU 81 - HA GLU 413 far 0 38 0 - 9.6-18.9 Violated in 0 structures by 0.00 A. Peak 2446 from c13no.peaks (8.52, 3.80, 60.81 ppm; 4.35 A increased from 4.09 A): 2 out of 12 assignments used, quality = 0.91: H LEU 68 + HA ARG 66 OK 82 99 95 88 3.9-4.5 963/3.6=67, 959/8158=31...(6) H ALA 116 + HA GLU 113 OK 48 48 100 99 3.2-4.3 2.9/1623=72, 634/2.9=48...(13) H GLN 101 - HA GLU 413 far 4 35 13 - 3.9-22.3 H LEU 89 - HA ARG 66 far 0 95 0 - 5.5-7.2 H LEU 89 - HA GLU 113 far 0 50 0 - 5.6-10.5 H LEU 68 - HA GLU 413 far 0 55 0 - 6.8-20.2 H LEU 89 - HA GLU 413 far 0 50 0 - 8.1-16.7 H ALA 116 - HA GLU 413 far 0 48 0 - 8.3-15.1 H LEU 68 - HA ARG 366 far 0 99 0 - 9.3-21.0 H LEU 68 - HA GLU 113 far 0 55 0 - 9.6-17.4 H LEU 89 - HA ARG 366 far 0 95 0 - 9.9-18.9 H ALA 116 - HA ARG 366 far 0 92 0 - 9.9-19.0 Violated in 0 structures by 0.00 A. Peak 2447 from c13no.peaks (8.69, 1.86, 30.54 ppm; 3.55 A): 1 out of 4 assignments used, quality = 0.97: H ARG 66 + QB ARG 66 OK 97 97 100 100 2.1-2.7 3.3=100 H GLU 81 - QB ARG 66 far 0 78 0 - 5.4-7.1 H ARG 66 - QB ARG 366 far 0 97 0 - 7.6-13.4 H GLU 81 - QB ARG 366 far 0 78 0 - 8.1-16.3 Violated in 0 structures by 0.00 A. Peak 2448 from c13no.peaks (8.99, 1.86, 30.54 ppm; 5.50 A increased from 4.88 A): 1 out of 2 assignments used, quality = 0.52: H VAL 88 + QB ARG 66 OK 52 57 93 98 4.5-5.9 4.0/2425=83, 4.0/2426=82...(4) H VAL 88 - QB ARG 366 far 0 57 0 - 6.5-15.3 Violated in 8 structures by 0.10 A. Peak 2449 from c13no.peaks (2.38, 2.25, 35.40 ppm; 2.42 A): 1 out of 4 assignments used, quality = 1.00: HG2 GLU 67 + HG3 GLU 67 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLU 85 - HG3 GLU 367 far 0 92 0 - 6.0-27.2 HG3 GLU 60 - HG3 GLU 367 far 0 81 0 - 6.9-22.1 HG2 GLU 114 - HG3 GLU 367 far 0 92 0 - 8.3-27.3 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 11 assignments used, quality = 1.00: QB GLU 67 + HG3 GLU 67 OK 100 100 100 100 2.2-2.5 2.5=100 HB3 GLN 64 - HG3 GLU 67 far 0 85 0 - 4.5-6.2 QB GLN 71 - HG3 GLU 67 far 0 85 0 - 5.2-6.5 QB GLU 85 - HG3 GLU 367 far 0 100 0 - 6.8-22.2 QB GLU 114 - HG3 GLU 367 far 0 99 0 - 7.5-24.1 HB3 GLN 64 - HG3 GLU 367 far 0 85 0 - 8.3-24.9 HB2 GLU 60 - HG3 GLU 367 far 0 100 0 - 8.5-22.2 QB GLN 59 - HG3 GLU 367 far 0 96 0 - 9.3-18.3 QB GLU 67 - HG3 GLU 367 far 0 100 0 - 9.4-22.8 QB GLN 59 - HG3 GLU 67 far 0 96 0 - 9.5-14.0 QG GLU 90 - HG3 GLU 367 far 0 87 0 - 9.8-24.5 Violated in 0 structures by 0.00 A. Peak 2451 from c13no.peaks (0.97, 2.25, 35.40 ppm; 5.04 A): 1 out of 4 assignments used, quality = 0.99: QD2 LEU 68 + HG3 GLU 67 OK 99 99 100 100 1.7-3.5 2457/1.8=82, 2463/2.5=64...(9) HG LEU 65 - HG3 GLU 67 far 0 100 0 - 6.6-9.0 QD2 LEU 87 - HG3 GLU 67 far 0 71 0 - 8.2-9.8 Violated in 0 structures by 0.00 A. Peak 2452 from c13no.peaks (2.71, 2.25, 35.40 ppm; 5.11 A increased from 4.54 A): 1 out of 5 assignments used, quality = 0.99: HG2 GLN 71 + HG3 GLU 67 OK 99 99 100 100 3.6-5.0 3.5/270=82, 3.5/268=79...(7) HG2 GLN 64 - HG3 GLU 67 far 0 93 0 - 6.5-8.6 HA ARG 44 - HG3 GLU 67 far 0 81 0 - 8.4-10.8 HA ARG 44 - HG3 GLU 367 far 0 81 0 - 8.7-28.6 HG2 GLN 64 - HG3 GLU 367 far 0 93 0 - 8.8-22.8 Violated in 0 structures by 0.00 A. Peak 2453 from c13no.peaks (4.12, 2.25, 35.40 ppm; 4.96 A increased from 4.41 A): 1 out of 5 assignments used, quality = 0.98: HA GLN 64 + HG3 GLU 67 OK 98 100 100 98 3.6-4.8 2454/1.8=91, 214/2468=54...(4) HA ALA 63 - HG3 GLU 67 far 0 87 0 - 6.7-9.0 HA PHE 50 - HG3 GLU 67 far 0 78 0 - 7.4-10.9 HA ALA 63 - HG3 GLU 367 far 0 87 0 - 8.1-19.8 HA ARG 74 - HG3 GLU 67 far 0 95 0 - 8.8-10.0 Violated in 0 structures by 0.00 A. Peak 2454 from c13no.peaks (4.12, 2.37, 35.40 ppm; 4.36 A): 1 out of 7 assignments used, quality = 0.94: HA GLN 64 + HG2 GLU 67 OK 94 100 100 94 2.2-3.9 2453/1.8=62, 214/950=49...(5) HA ALA 63 - HG2 GLU 67 far 0 76 0 - 5.7-7.8 HA PHE 50 - HG2 GLU 67 far 0 89 0 - 6.3-9.5 HA ALA 63 - HG2 GLU 367 far 0 76 0 - 7.2-18.4 HA TYR 52 - HG2 GLU 67 far 0 76 0 - 8.7-13.4 HA TYR 52 - HG2 GLU 367 far 0 76 0 - 9.7-22.4 HA ARG 74 - HG2 GLU 67 far 0 99 0 - 10.0-11.3 Violated in 0 structures by 0.00 A. Peak 2455 from c13no.peaks (2.71, 2.37, 35.40 ppm; 4.25 A): 0 out of 6 assignments used, quality = 0.00: HG2 GLN 71 - HG2 GLU 67 far 0 99 0 - 4.9-6.5 HG2 GLN 64 - HG2 GLU 67 far 0 93 0 - 5.5-6.9 HG2 GLN 64 - HG2 GLU 367 far 0 93 0 - 8.1-21.3 HA ARG 44 - HG2 GLU 67 far 0 81 0 - 8.5-11.2 HA ARG 44 - HG2 GLU 367 far 0 81 0 - 9.0-27.6 HB3 ASP 120 - HG2 GLU 367 far 0 99 0 - 9.0-24.6 Violated in 20 structures by 0.90 A. Peak 2456 from c13no.peaks (1.57, 2.37, 35.40 ppm; 5.21 A increased from 4.63 A): 1 out of 6 assignments used, quality = 0.89: QG ARG 66 + HG2 GLU 67 OK 89 89 100 100 4.3-5.1 2462/2.5=97, 4.1/950=77...(5) QB ALA 63 - HG2 GLU 67 poor 14 71 20 - 4.9-7.0 QG ARG 66 - HG2 GLU 367 far 2 89 3 - 4.7-17.7 QB ALA 63 - HG2 GLU 367 far 0 71 0 - 7.2-15.6 QG ARG 74 - HG2 GLU 67 far 0 96 0 - 9.1-10.8 Violated in 3 structures by 0.02 A. Peak 2457 from c13no.peaks (0.97, 2.37, 35.40 ppm; 4.95 A): 1 out of 6 assignments used, quality = 0.99: QD2 LEU 68 + HG2 GLU 67 OK 99 99 100 100 1.8-3.5 2451/1.8=78, 2.1/2458=68...(8) HG LEU 65 - HG2 GLU 67 far 0 100 0 - 6.4-7.4 QD2 LEU 87 - HG2 GLU 67 far 0 71 0 - 8.3-10.1 QG2 VAL 119 - HG2 GLU 367 far 0 99 0 - 9.4-19.6 QD2 LEU 68 - HG2 GLU 367 far 0 99 0 - 9.9-22.9 Violated in 0 structures by 0.00 A. Peak 2458 from c13no.peaks (1.06, 2.37, 35.40 ppm; 5.37 A): 1 out of 3 assignments used, quality = 0.93: QD1 LEU 68 + HG2 GLU 67 OK 93 93 100 100 1.8-3.7 2.1/2457=86, ~2451=65...(5) QD1 LEU 68 - HG2 GLU 367 far 0 93 0 - 8.9-20.7 Violated in 0 structures by 0.00 A. Peak 2459 from c13no.peaks (1.57, 2.25, 35.40 ppm; 5.50 A increased from 5.00 A): 1 out of 6 assignments used, quality = 0.86: QG ARG 66 + HG3 GLU 67 OK 86 89 98 100 4.7-5.9 2462/2.5=99, 2456/1.8=88...(5) QG ARG 66 - HG3 GLU 367 far 2 89 3 - 5.8-18.8 QB ALA 63 - HG3 GLU 67 far 2 71 3 - 6.0-7.8 QG ARG 74 - HG3 GLU 67 far 0 96 0 - 7.9-9.5 QB ALA 63 - HG3 GLU 367 far 0 71 0 - 8.1-16.8 Violated in 16 structures by 0.20 A. Peak 2460 from c13no.peaks (2.38, 2.12, 29.25 ppm; 2.59 A): 2 out of 20 assignments used, quality = 1.00: HG2 GLU 67 + QB GLU 67 OK 100 100 100 100 2.1-2.3 2.5=100 HG3 GLU 60 + HB2 GLU 60 OK 67 76 100 89 2.2-2.7 3.0=65, 1765/2465=19...(14) HG2 GLU 67 - HB3 GLN 64 far 0 68 0 - 3.3-4.7 HG3 GLU 60 - QB GLU 367 far 0 81 0 - 3.8-18.0 HB2 PRO 58 - HB2 GLU 360 far 0 82 0 - 4.3-14.3 HG3 GLU 60 - HB3 GLN 364 far 0 48 0 - 5.0-18.1 HG3 GLU 60 - HB3 GLN 64 far 0 48 0 - 5.5-8.2 HG2 GLU 114 - QB GLU 367 far 0 92 0 - 5.5-22.0 HB2 PRO 58 - HB2 GLU 60 far 0 82 0 - 6.1-7.8 HG3 GLU 60 - HB2 GLU 360 far 0 76 0 - 6.4-15.7 HG2 GLU 85 - QB GLU 367 far 0 92 0 - 7.5-23.3 HG2 GLU 114 - HB3 GLN 364 far 0 57 0 - 7.6-24.2 HG2 GLU 85 - HB3 GLN 364 far 0 57 0 - 7.6-24.1 HG2 GLU 67 - HB2 GLU 360 far 0 98 0 - 7.7-20.7 HG2 GLU 67 - QB GLU 367 far 0 100 0 - 8.0-21.6 HG2 GLU 67 - HB3 GLN 364 far 0 68 0 - 8.1-23.4 HG3 GLU 60 - QB GLU 67 far 0 81 0 - 8.5-10.8 HG2 GLN 101 - HB2 GLU 360 far 0 98 0 - 9.5-18.4 HG2 GLN 101 - HB2 GLU 60 far 0 98 0 - 9.9-15.5 HB2 PRO 58 - HB3 GLN 64 far 0 53 0 - 9.9-13.7 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 27 assignments used, quality = 1.00: HG3 GLU 67 + QB GLU 67 OK 100 100 100 100 2.2-2.5 2.5=100 HB2 GLN 64 + HB3 GLN 64 OK 41 41 100 100 1.8-1.8 1.8=100 HG2 PRO 58 - HB2 GLU 360 far 7 97 8 - 2.8-16.4 QG GLU 54 - HB2 GLU 360 far 0 96 0 - 3.4-14.2 HB VAL 119 - HB2 GLU 360 far 0 91 0 - 3.6-16.9 HB2 GLN 64 - QB GLU 67 far 0 71 0 - 4.2-5.9 HG3 GLU 114 - QB GLU 367 far 0 96 0 - 4.3-20.6 HG3 GLU 67 - HB3 GLN 64 far 0 67 0 - 4.5-6.2 HB2 GLN 64 - HB2 GLU 60 far 0 66 0 - 5.4-9.0 QG GLU 54 - HB2 GLU 60 far 0 96 0 - 5.8-10.6 HB2 GLN 64 - QB GLU 367 far 0 71 0 - 5.8-18.9 HG2 PRO 58 - HB2 GLU 60 far 0 97 0 - 6.0-8.5 QG GLU 54 - HB3 GLN 364 far 0 66 0 - 6.3-18.9 HG2 PRO 97 - HB2 GLU 360 far 0 64 0 - 6.6-18.9 HG3 GLU 114 - HB3 GLN 364 far 0 61 0 - 6.7-23.0 HB2 GLN 64 - HB2 GLU 360 far 0 66 0 - 6.9-18.0 QG GLU 54 - QB GLU 367 far 0 99 0 - 7.0-20.6 HG3 GLU 85 - HB3 GLN 364 far 0 68 0 - 7.7-23.5 HB VAL 119 - HB2 GLU 60 far 0 91 0 - 7.8-11.7 HG2 PRO 97 - HB2 GLU 60 far 0 64 0 - 8.1-14.4 HG3 GLU 85 - QB GLU 367 far 0 100 0 - 8.3-22.9 HG3 GLU 67 - HB3 GLN 364 far 0 67 0 - 8.3-24.9 HG3 GLU 67 - HB2 GLU 360 far 0 97 0 - 8.5-22.2 HB2 GLN 64 - HB3 GLN 364 far 0 41 0 - 8.8-20.0 HG2 PRO 58 - HB3 GLN 364 far 0 68 0 - 9.1-19.4 HG3 GLU 67 - QB GLU 367 far 0 100 0 - 9.4-22.8 HB VAL 119 - HB3 GLN 364 far 0 61 0 - 9.6-22.2 Violated in 0 structures by 0.00 A. Peak 2462 from c13no.peaks (1.57, 2.12, 29.25 ppm; 3.63 A): 1 out of 17 assignments used, quality = 0.83: QG ARG 66 + QB GLU 67 OK 83 89 100 94 2.8-3.5 4.1/951=49, 2456/2.5=33...(11) QB ALA 63 - QB GLU 67 far 12 71 18 - 3.6-5.8 QB ALA 63 - HB2 GLU 360 far 3 66 5 - 1.7-11.3 QG ARG 66 - HB3 GLN 364 far 3 54 5 - 2.2-16.8 QB ALA 63 - HB3 GLN 64 far 2 41 5 - 4.2-5.0 QB ALA 63 - HB3 GLN 364 far 0 41 0 - 4.2-14.1 QB ALA 63 - HB2 GLU 60 far 0 66 0 - 4.4-6.3 QG ARG 66 - HB2 GLU 360 far 0 84 0 - 4.5-15.3 QG ARG 66 - HB3 GLN 64 far 0 54 0 - 5.2-6.4 HG12 ILE 100 - HB2 GLU 360 far 0 97 0 - 5.4-18.6 QG ARG 66 - QB GLU 367 far 0 89 0 - 5.6-15.0 QB ALA 63 - QB GLU 367 far 0 71 0 - 6.6-13.6 QG ARG 74 - QB GLU 67 far 0 96 0 - 7.4-9.6 HG12 ILE 100 - HB2 GLU 60 far 0 97 0 - 8.0-13.6 QG ARG 66 - HB2 GLU 60 far 0 84 0 - 8.6-10.4 HB3 LEU 122 - HB2 GLU 360 far 0 97 0 - 9.1-22.6 Violated in 0 structures by 0.00 A. Peak 2463 from c13no.peaks (0.97, 2.12, 29.25 ppm; 4.57 A increased from 4.06 A): 2 out of 21 assignments used, quality = 0.99: QD2 LEU 68 + QB GLU 67 OK 99 99 100 100 3.5-4.6 970/4.0=66, 2457/2.5=62...(11) QD2 LEU 68 + HB3 GLN 64 OK 26 66 68 58 3.8-5.7 2.1/2464=31, ~2499=27, ~2497=15 QG2 VAL 119 - HB2 GLU 360 poor 19 95 20 - 1.9-13.0 HG LEU 65 - HB3 GLN 64 far 2 68 3 - 5.0-7.7 QG2 VAL 119 - HB2 GLU 60 far 0 95 0 - 6.0-9.1 HG LEU 65 - QB GLU 67 far 0 100 0 - 6.1-7.8 HG LEU 65 - HB2 GLU 60 far 0 98 0 - 6.5-10.6 QG2 VAL 119 - HB3 GLN 364 far 0 65 0 - 6.7-18.0 HG LEU 65 - HB2 GLU 360 far 0 98 0 - 6.8-16.6 QD2 LEU 68 - QB GLU 367 far 0 99 0 - 7.6-19.6 QD2 LEU 87 - QB GLU 367 far 0 71 0 - 7.7-18.7 QD2 LEU 87 - QB GLU 67 far 0 71 0 - 7.9-8.8 QG2 VAL 119 - QB GLU 367 far 0 99 0 - 7.9-17.2 HG LEU 65 - QB GLU 367 far 0 100 0 - 8.6-16.3 QD2 LEU 87 - HB3 GLN 364 far 0 41 0 - 8.9-20.6 QD2 LEU 68 - HB2 GLU 360 far 0 96 0 - 9.0-18.2 QD2 LEU 68 - HB3 GLN 364 far 0 66 0 - 9.1-21.6 HG LEU 65 - HB3 GLN 364 far 0 68 0 - 9.4-18.2 QD2 LEU 87 - HB3 GLN 64 far 0 41 0 - 9.8-11.9 QD2 LEU 68 - HB2 GLU 60 far 0 96 0 - 10.0-12.4 Violated in 0 structures by 0.00 A. Peak 2464 from c13no.peaks (1.05, 2.12, 29.25 ppm; 4.31 A): 2 out of 7 assignments used, quality = 0.97: QD1 LEU 68 + QB GLU 67 OK 92 100 95 98 3.3-4.9 971/4.0=57, 2.1/2463=53...(9) QD1 LEU 68 + HB3 GLN 64 OK 59 67 100 89 2.8-4.4 279/276=61, 2513/3.8=37...(5) QD1 LEU 68 - QB GLU 367 far 0 100 0 - 6.7-17.7 QD1 LEU 68 - HB2 GLU 60 far 0 97 0 - 8.1-10.9 QD1 LEU 68 - HB2 GLU 360 far 0 97 0 - 8.6-16.3 QD1 LEU 68 - HB3 GLN 364 far 0 67 0 - 8.7-19.4 Violated in 0 structures by 0.00 A. Peak 2465 from c13no.peaks (1.30, 2.12, 29.25 ppm; 3.88 A): 1 out of 19 assignments used, quality = 0.90: QG2 THR 56 + HB2 GLU 60 OK 90 90 100 100 1.3-3.7 2233/1.8=75, 2229/3.0=59...(16) QG2 THR 56 - QB GLU 367 far 5 95 5 - 3.7-16.2 QG2 THR 56 - HB3 GLN 364 far 3 60 5 - 3.1-17.2 QG2 THR 56 - HB2 GLU 360 far 0 90 0 - 4.9-12.5 HB3 LEU 62 - HB2 GLU 360 far 0 82 0 - 5.2-13.2 HG3 GLN 91 - QB GLU 367 far 0 89 0 - 5.8-18.0 QG2 THR 56 - HB3 GLN 64 far 0 60 0 - 6.1-7.7 HB3 LEU 62 - HB2 GLU 60 far 0 82 0 - 6.2-9.1 HG3 GLN 91 - HB3 GLN 64 far 0 54 0 - 6.6-10.7 HB3 LEU 62 - QB GLU 67 far 0 87 0 - 7.3-9.8 HB3 LEU 62 - HB3 GLN 364 far 0 53 0 - 7.5-14.3 HB3 LEU 62 - HB3 GLN 64 far 0 53 0 - 7.7-9.5 HG3 GLN 91 - QB GLU 67 far 0 89 0 - 7.8-10.8 HG3 GLN 91 - HB3 GLN 364 far 0 54 0 - 8.0-19.2 QG2 THR 56 - QB GLU 67 far 0 95 0 - 8.4-10.3 HG3 GLN 91 - HB2 GLU 360 far 0 84 0 - 8.9-16.4 HB3 LEU 62 - QB GLU 367 far 0 87 0 - 9.3-14.7 HG3 GLN 91 - HB2 GLU 60 far 0 84 0 - 9.7-13.4 Violated in 0 structures by 0.00 A. Peak 2466 from c13no.peaks (4.12, 2.12, 29.25 ppm; 3.17 A): 2 out of 28 assignments used, quality = 0.92: HA GLN 64 + QB GLU 67 OK 77 100 100 77 2.0-3.4 2454/2.5=35, 214/951=31...(6) HA GLN 64 + HB3 GLN 64 OK 67 67 100 100 2.2-2.4 3.0=100 HA TYR 52 - HB2 GLU 60 far 7 71 10 - 3.1-8.2 HA ALA 63 - QB GLU 67 far 2 76 3 - 3.8-6.3 HA ALA 63 - HB3 GLN 364 far 0 44 0 - 3.9-17.0 HA ALA 63 - HB2 GLU 360 far 0 71 0 - 4.0-14.7 HA PHE 50 - HB3 GLN 64 far 0 54 0 - 4.2-7.6 HA TYR 52 - HB2 GLU 360 far 0 71 0 - 4.8-11.3 HA GLN 64 - HB2 GLU 360 far 0 97 0 - 5.0-17.9 HA TYR 52 - HB3 GLN 64 far 0 44 0 - 5.5-10.4 HA ALA 63 - HB3 GLN 64 far 0 44 0 - 6.0-6.6 HA PHE 50 - HB2 GLU 360 far 0 84 0 - 6.3-15.2 HA TYR 52 - HB3 GLN 364 far 0 44 0 - 6.7-18.7 HA GLN 64 - HB3 GLN 364 far 0 67 0 - 6.9-20.9 HA GLN 64 - QB GLU 367 far 0 100 0 - 7.0-19.5 HA PHE 50 - HB2 GLU 60 far 0 84 0 - 7.1-11.4 HA GLN 64 - HB2 GLU 60 far 0 97 0 - 7.1-9.7 HD2 PRO 112 - QB GLU 367 far 0 98 0 - 7.2-18.5 HA ALA 63 - HB2 GLU 60 far 0 71 0 - 7.3-9.3 HA ALA 63 - QB GLU 367 far 0 76 0 - 7.4-15.8 HA TYR 52 - QB GLU 367 far 0 76 0 - 7.4-20.1 HA PHE 50 - QB GLU 67 far 0 89 0 - 7.5-10.5 HA ARG 74 - QB GLU 67 far 0 99 0 - 7.5-9.6 HA PHE 50 - QB GLU 367 far 0 89 0 - 7.5-21.7 HA TYR 52 - QB GLU 67 far 0 76 0 - 8.5-13.0 HA PHE 50 - HB3 GLN 364 far 0 54 0 - 8.5-22.0 HD2 PRO 112 - HB3 GLN 364 far 0 64 0 - 9.3-19.7 HD2 PRO 112 - QB GLU 67 far 0 98 0 - 9.4-14.3 Violated in 0 structures by 0.00 A. Peak 2467 from c13no.peaks (6.73, 2.25, 35.40 ppm; 4.70 A): 1 out of 1 assignment used, quality = 1.00: HE22 GLN 71 + HG3 GLU 67 OK 100 100 100 100 2.7-4.1 268=100, 1.7/270=96...(8) Violated in 0 structures by 0.00 A. Peak 2468 from c13no.peaks (7.39, 2.25, 35.40 ppm; 4.36 A increased from 4.10 A): 1 out of 5 assignments used, quality = 1.00: H GLU 67 + HG3 GLU 67 OK 100 100 100 100 3.1-4.3 951/2.5=94, 950/1.8=92...(8) QE PHE 47 - HG3 GLU 67 far 0 81 0 - 6.3-7.8 QE PHE 47 - HG3 GLU 367 far 0 81 0 - 7.8-20.6 H GLU 67 - HG3 GLU 367 far 0 100 0 - 9.2-23.7 HH2 TRP 72 - HG3 GLU 367 far 0 99 0 - 10.0-26.7 Violated in 0 structures by 0.00 A. Peak 2469 from c13no.peaks (7.86, 2.25, 35.40 ppm; 4.27 A): 1 out of 5 assignments used, quality = 1.00: HE21 GLN 71 + HG3 GLU 67 OK 100 100 100 100 2.2-3.2 270=100, 1.7/268=84...(8) H GLN 82 - HG3 GLU 367 far 0 97 0 - 5.3-24.8 H GLU 85 - HG3 GLU 367 far 0 96 0 - 7.7-24.6 H ALA 43 - HG3 GLU 67 far 0 100 0 - 9.2-11.1 H LEU 118 - HG3 GLU 367 far 0 65 0 - 9.3-26.3 Violated in 0 structures by 0.00 A. Peak 2471 from c13no.peaks (6.73, 2.37, 35.40 ppm; 5.01 A increased from 4.46 A): 1 out of 1 assignment used, quality = 1.00: HE22 GLN 71 + HG2 GLU 67 OK 100 100 100 100 3.9-5.0 268/1.8=97, 1.7/2473=94...(8) Violated in 1 structures by 0.01 A. Peak 2472 from c13no.peaks (7.39, 2.37, 35.40 ppm; 4.04 A): 1 out of 4 assignments used, quality = 0.99: H GLU 67 + HG2 GLU 67 OK 99 99 100 100 2.8-3.8 950=99, 951/2.5=86...(9) QE PHE 47 - HG2 GLU 67 far 0 65 0 - 5.8-7.8 QE PHE 47 - HG2 GLU 367 far 0 65 0 - 7.3-19.6 H GLU 67 - HG2 GLU 367 far 0 99 0 - 7.9-22.4 Violated in 0 structures by 0.00 A. Peak 2473 from c13no.peaks (7.87, 2.37, 35.40 ppm; 4.31 A increased from 4.06 A): 1 out of 4 assignments used, quality = 1.00: HE21 GLN 71 + HG2 GLU 67 OK 100 100 100 100 3.5-4.4 270/1.8=89, ~268=61...(8) H GLN 82 - HG2 GLU 367 far 0 90 0 - 6.4-24.4 H GLU 85 - HG2 GLU 367 far 0 99 0 - 7.9-23.1 H ALA 43 - HG2 GLU 67 far 0 99 0 - 9.7-11.9 Violated in 2 structures by 0.00 A. Peak 2475 from c13no.peaks (7.39, 4.21, 59.21 ppm; 3.65 A): 1 out of 8 assignments used, quality = 0.99: H GLU 67 + HA GLU 67 OK 99 99 100 100 2.7-2.9 2.9=100 QE PHE 47 - HA GLU 367 far 0 65 0 - 5.6-18.8 QE PHE 47 - HA GLU 67 far 0 65 0 - 6.3-7.4 HH2 TRP 72 - HA GLU 367 far 0 100 0 - 6.8-25.0 QE PHE 47 - HA GLU 360 far 0 54 0 - 7.4-16.5 H GLU 67 - HA GLU 360 far 0 88 0 - 7.5-18.8 H GLU 67 - HA GLU 60 far 0 88 0 - 7.5-10.6 QE PHE 47 - HA GLU 60 far 0 54 0 - 9.2-11.9 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 3 assignments used, quality = 0.99: H LEU 68 + HG3 GLU 67 OK 99 99 100 100 1.8-3.3 973/2.5=96, 3.6/191=85...(5) H SER 79 - HG3 GLU 367 far 0 83 0 - 8.6-27.5 H ALA 116 - HG3 GLU 367 far 0 92 0 - 10.0-22.2 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 3 assignments used, quality = 0.82: H LEU 68 + HG2 GLU 67 OK 82 83 100 100 1.9-3.4 217/950=78, 973/2.5=77...(5) H ALA 116 - HG2 GLU 367 far 0 65 0 - 9.2-21.2 H SER 79 - HG2 GLU 367 far 0 99 0 - 9.4-27.2 Violated in 0 structures by 0.00 A. Peak 2478 from c13no.peaks (8.64, 2.37, 35.40 ppm; 5.50 A increased from 5.25 A): 1 out of 2 assignments used, quality = 0.77: H LEU 65 + HG2 GLU 67 OK 77 90 100 85 4.6-5.7 3.6/2454=81, 2348/2.5=20 HE ARG 44 - HG2 GLU 367 far 0 96 0 - 8.7-30.7 Violated in 2 structures by 0.02 A. Peak 2479 from c13no.peaks (7.38, 2.12, 29.25 ppm; 3.17 A): 1 out of 13 assignments used, quality = 1.00: H GLU 67 + QB GLU 67 OK 100 100 100 100 2.0-2.2 951=100, 950/2.5=47...(10) QE PHE 47 - QB GLU 367 far 0 92 0 - 4.8-16.3 H GLU 67 - HB3 GLN 64 far 0 67 0 - 4.9-6.3 H GLU 67 - HB3 GLN 364 far 0 67 0 - 5.1-21.2 QE PHE 47 - QB GLU 67 far 0 92 0 - 5.9-7.1 QE PHE 47 - HB3 GLN 64 far 0 57 0 - 6.0-8.6 H GLU 67 - HB2 GLU 360 far 0 97 0 - 6.3-19.2 HH2 TRP 72 - QB GLU 367 far 0 93 0 - 7.3-22.7 QE PHE 47 - HB3 GLN 364 far 0 57 0 - 8.2-18.6 H GLU 67 - QB GLU 367 far 0 100 0 - 8.6-19.1 H ILE 100 - HB2 GLU 360 far 0 73 0 - 8.8-20.4 HZ2 TRP 72 - QB GLU 367 far 0 85 0 - 9.1-24.7 QE PHE 47 - HB2 GLU 360 far 0 87 0 - 10.0-17.7 Violated in 0 structures by 0.00 A. Peak 2481 from c13no.peaks (8.32, 4.21, 59.21 ppm; 5.44 A increased from 4.35 A): 1 out of 4 assignments used, quality = 0.88: H GLN 71 + HA GLU 67 OK 88 89 100 100 4.6-5.5 220=76, 222/196=65...(7) H TYR 52 - HA GLU 360 poor 17 49 35 - 1.4-16.0 H ARG 74 - HA GLU 67 far 0 71 0 - 6.8-8.1 H TYR 52 - HA GLU 60 far 0 49 0 - 7.0-12.4 Violated in 4 structures by 0.03 A. Peak 2482 from c13no.peaks (8.33, 2.12, 29.25 ppm; 4.28 A): 0 out of 3 assignments used, quality = 0.00: H GLN 71 - QB GLU 67 far 0 78 0 - 5.5-6.3 H ARG 74 - QB GLU 67 far 0 83 0 - 7.9-9.2 H GLN 71 - HB3 GLN 64 far 0 46 0 - 9.8-10.9 Violated in 20 structures by 1.72 A. Peak 2483 from c13no.peaks (3.25, 0.97, 22.78 ppm; 4.05 A increased from 3.41 A): 1 out of 8 assignments used, quality = 0.68: HB2 PHE 47 + QD2 LEU 68 OK 68 68 100 100 2.7-3.9 2.4/2530=57, 3.0/2487=56...(14) QD ARG 46 - QD2 LEU 68 far 17 99 18 - 1.9-6.4 HB2 PHE 50 - QD2 LEU 68 far 12 96 13 - 2.4-8.0 HD2 ARG 70 - QD2 LEU 68 far 0 85 0 - 4.7-7.8 HD2 ARG 70 - QD2 LEU 368 far 0 85 0 - 7.0-23.7 HA LEU 73 - QD2 LEU 68 far 0 96 0 - 7.3-10.7 HB2 PHE 50 - QD2 LEU 368 far 0 96 0 - 9.5-20.7 QD ARG 46 - QD2 LEU 368 far 0 99 0 - 9.9-26.5 Violated in 0 structures by 0.00 A. Peak 2484 from c13no.peaks (3.26, 1.05, 26.34 ppm; 3.94 A): 2 out of 6 assignments used, quality = 0.99: HB2 PHE 47 + QD1 LEU 68 OK 97 97 100 100 1.9-3.8 2.4/2511=67, 3.0/2486=61...(13) HB2 PHE 50 + QD1 LEU 68 OK 52 100 53 98 1.7-5.4 2.5/279=81, 1.8/2009=55...(6) QD ARG 46 - QD1 LEU 68 far 2 98 3 - 3.5-7.0 HB2 PHE 50 - QD1 LEU 368 far 0 100 0 - 8.1-18.7 HD3 PRO 97 - QD1 LEU 68 far 0 65 0 - 9.7-15.3 HA LEU 73 - QD1 LEU 68 far 0 63 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 2485 from c13no.peaks (3.93, 1.05, 26.34 ppm; 3.77 A): 1 out of 8 assignments used, quality = 0.94: HA LEU 65 + QD1 LEU 68 OK 94 97 100 97 1.6-3.2 2378=94, 102/306=32...(4) HA GLN 82 - QD1 LEU 368 far 2 71 3 - 4.1-23.0 HA LEU 89 - QD1 LEU 368 far 0 99 0 - 7.1-17.2 HA LEU 65 - QD1 LEU 368 far 0 97 0 - 8.4-18.7 HA LEU 89 - QD1 LEU 68 far 0 99 0 - 8.6-10.6 HA GLN 59 - QD1 LEU 68 far 0 63 0 - 8.9-10.9 HA ALA 116 - QD1 LEU 368 far 0 100 0 - 9.2-15.3 HA GLN 59 - QD1 LEU 368 far 0 63 0 - 9.2-13.3 Violated in 0 structures by 0.00 A. Peak 2486 from c13no.peaks (4.42, 1.05, 26.34 ppm; 3.78 A): 1 out of 4 assignments used, quality = 0.99: HA PHE 47 + QD1 LEU 68 OK 99 99 100 100 1.5-2.6 1975=86, 2487/2.1=53...(10) HB2 SER 79 - QD1 LEU 368 far 0 78 0 - 6.1-25.1 HA SER 79 - QD1 LEU 368 far 0 78 0 - 8.1-23.9 HA3 GLY 57 - QD1 LEU 368 far 0 100 0 - 8.6-18.3 Violated in 0 structures by 0.00 A. Peak 2487 from c13no.peaks (4.43, 0.97, 22.78 ppm; 4.27 A): 1 out of 4 assignments used, quality = 0.99: HA PHE 47 + QD2 LEU 68 OK 99 100 100 100 1.9-4.1 1975/2.1=80, 3.0/2483=65...(10) HB2 SER 79 - QD2 LEU 368 far 2 97 3 - 4.9-25.5 HA SER 79 - QD2 LEU 368 far 0 97 0 - 5.8-24.0 HA3 GLY 57 - QD2 LEU 368 far 0 97 0 - 9.2-20.5 Violated in 1 structures by 0.00 A. Peak 2488 from c13no.peaks (2.71, 4.07, 58.02 ppm; 4.54 A): 1 out of 4 assignments used, quality = 0.90: HG2 GLN 71 + HA LEU 68 OK 90 99 100 91 1.9-3.2 2507/809=64, 271/2516=61...(4) HA ARG 44 - HA LEU 68 far 0 85 0 - 6.0-7.4 QB PRO 40 - HA LEU 68 far 0 78 0 - 8.1-9.1 HG2 GLN 64 - HA LEU 68 far 0 96 0 - 8.8-10.1 Violated in 0 structures by 0.00 A. Peak 2489 from c13no.peaks (0.97, 1.51, 43.23 ppm; 3.71 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 68 + HB3 LEU 68 OK 100 100 100 100 2.7-3.2 3.1=100 HG LEU 65 - HB3 LEU 68 far 0 99 0 - 5.1-8.1 Violated in 0 structures by 0.00 A. Peak 2490 from c13no.peaks (1.05, 1.51, 43.23 ppm; 3.87 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 68 + HB3 LEU 68 OK 100 100 100 100 1.9-3.1 3.1=100 Violated in 0 structures by 0.00 A. Peak 2491 from c13no.peaks (2.17, 1.51, 43.23 ppm; 3.71 A): 1 out of 3 assignments used, quality = 0.98: HB2 LEU 68 + HB3 LEU 68 OK 98 98 100 100 1.8-1.8 1.8=100 QG GLU 53 - HB3 LEU 368 far 0 85 0 - 4.7-23.0 QG GLU 53 - HB3 LEU 68 far 0 85 0 - 9.9-14.3 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 2.2-2.7 3.0=100 HB2 GLU 81 - HB3 LEU 368 far 2 68 3 - 4.3-26.0 QG PRO 38 - HB3 LEU 68 far 0 99 0 - 9.1-11.5 QB GLU 54 - HB3 LEU 368 far 0 78 0 - 9.3-22.9 HB2 GLU 113 - HB3 LEU 368 far 0 76 0 - 9.7-22.3 Violated in 0 structures by 0.00 A. Peak 2493 from c13no.peaks (1.52, 2.16, 43.23 ppm; 3.71 A): 1 out of 7 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 0 92 0 - 6.5-9.8 QB ALA 117 - HB2 LEU 368 far 0 100 0 - 7.2-20.9 HG3 ARG 70 - HB2 LEU 68 far 0 97 0 - 7.9-9.3 HB3 LYS 80 - HB2 LEU 368 far 0 85 0 - 8.2-22.1 HB3 LYS 80 - HB2 LEU 68 far 0 85 0 - 10.0-13.6 Violated in 0 structures by 0.00 A. Peak 2494 from c13no.peaks (1.52, 4.07, 58.02 ppm; 4.08 A): 1 out of 10 assignments used, quality = 0.99: HB3 LEU 68 + HA LEU 68 OK 99 99 100 100 2.4-3.0 3.0=100 HG3 ARG 70 - HA LEU 68 far 0 99 0 - 6.3-7.6 HB3 LYS 80 - HA LEU 368 far 0 73 0 - 6.9-23.9 QB ALA 117 - HA LEU 368 far 0 100 0 - 7.7-22.0 QB ALA 63 - HA LEU 368 far 0 65 0 - 7.8-17.2 QB ALA 63 - HA LEU 68 far 0 65 0 - 7.9-10.0 HB2 ARG 44 - HA LEU 68 far 0 83 0 - 8.2-9.7 HB3 LYS 80 - HA LEU 68 far 0 73 0 - 9.1-12.4 HB2 ARG 44 - HA LEU 368 far 0 83 0 - 9.9-32.5 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 10 assignments used, quality = 0.89: HB3 PHE 47 + QD1 LEU 68 OK 89 89 100 100 3.3-4.8 2.4/2511=92, 3.0/2486=86...(13) HB2 CYS 49 - QD1 LEU 68 poor 11 60 35 54 3.4-7.2 4.4/2509=52, 2508/2.1=2 HD3 ARG 66 - QD1 LEU 368 far 7 93 8 - 5.2-17.4 HD3 ARG 66 - QD1 LEU 68 far 0 93 0 - 5.7-8.1 HE2 LYS 80 - QD1 LEU 368 far 0 60 0 - 6.5-21.0 HB3 PHE 92 - QD1 LEU 68 far 0 100 0 - 7.0-9.9 HB2 CYS 49 - QD1 LEU 368 far 0 60 0 - 7.6-23.9 HB3 PHE 92 - QD1 LEU 368 far 0 100 0 - 9.3-15.1 HB3 PHE 47 - QD1 LEU 368 far 0 89 0 - 9.6-22.7 HD2 ARG 78 - QD1 LEU 368 far 0 97 0 - 9.8-25.6 Violated in 1 structures by 0.00 A. Peak 2497 from c13no.peaks (2.72, 1.05, 26.34 ppm; 5.50 A increased from 4.76 A): 3 out of 6 assignments used, quality = 0.99: HG2 GLN 64 + QD1 LEU 68 OK 92 99 100 93 4.2-5.7 1.8/2499=64, 907/2513=64...(4) HG2 GLN 71 + QD1 LEU 68 OK 89 95 95 99 4.8-6.1 2507/2.1=80, 2488/4.0=73...(4) HA ARG 44 + QD1 LEU 68 OK 24 93 33 78 5.5-7.1 1846/2512=49...(4) HB3 ASP 120 - QD1 LEU 368 far 0 100 0 - 7.6-18.8 HG2 GLN 64 - QD1 LEU 368 far 0 99 0 - 8.0-17.1 QB PRO 40 - QD1 LEU 68 far 0 89 0 - 8.7-9.7 Violated in 0 structures by 0.00 A. Peak 2498 from c13no.peaks (2.61, 1.05, 26.34 ppm; 4.82 A): 1 out of 6 assignments used, quality = 1.00: HB3 PHE 50 + QD1 LEU 68 OK 100 100 100 100 2.6-4.9 2009=100, 2.5/279=97...(5) HB2 CYS 69 - QD1 LEU 68 far 2 95 3 - 5.2-7.1 HB2 CYS 69 - QD1 LEU 368 far 0 95 0 - 6.8-20.6 HD3 ARG 44 - QD1 LEU 68 far 0 99 0 - 8.3-10.4 HB3 PHE 50 - QD1 LEU 368 far 0 100 0 - 8.8-19.4 HG2 MET 83 - QD1 LEU 368 far 0 85 0 - 8.8-23.8 Violated in 2 structures by 0.01 A. Peak 2499 from c13no.peaks (2.50, 1.05, 26.34 ppm; 5.50 A increased from 4.78 A): 2 out of 8 assignments used, quality = 0.80: HG3 GLN 64 + QD1 LEU 68 OK 74 90 98 84 4.1-5.7 2351/2513=56...(4) HB3 CYS 69 + QD1 LEU 68 OK 21 97 25 86 5.4-7.2 4.0/2515=72, 2542/306=48 HG3 GLN 64 - QD1 LEU 368 far 0 90 0 - 6.7-18.2 HB3 CYS 69 - QD1 LEU 368 far 0 97 0 - 7.6-20.6 QB GLU 90 - QD1 LEU 68 far 0 65 0 - 7.7-10.2 QB GLU 90 - QD1 LEU 368 far 0 65 0 - 8.0-17.2 HG2 GLN 59 - QD1 LEU 368 far 0 100 0 - 8.8-15.1 HG2 GLN 59 - QD1 LEU 68 far 0 100 0 - 9.9-13.8 Violated in 0 structures by 0.00 A. Peak 2500 from c13no.peaks (2.17, 1.05, 26.34 ppm; 3.47 A): 1 out of 6 assignments used, quality = 0.98: HB2 LEU 68 + QD1 LEU 68 OK 98 98 100 100 1.9-3.1 3.1=100 QG GLU 53 - QD1 LEU 368 far 2 85 3 - 3.1-17.9 QG GLU 53 - QD1 LEU 68 far 0 85 0 - 6.4-10.1 HG3 MET 83 - QD1 LEU 368 far 0 78 0 - 9.4-23.6 HB2 LEU 68 - QD1 LEU 368 far 0 98 0 - 9.7-21.3 HG3 PRO 58 - QD1 LEU 368 far 0 73 0 - 9.8-15.6 Violated in 0 structures by 0.00 A. Peak 2501 from c13no.peaks (2.04, 1.05, 26.34 ppm; 3.30 A): 1 out of 7 assignments used, quality = 1.00: HG LEU 68 + QD1 LEU 68 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 GLU 81 - QD1 LEU 368 far 7 68 10 - 3.0-20.9 QB GLU 54 - QD1 LEU 368 far 0 78 0 - 5.9-17.5 HB2 GLU 113 - QD1 LEU 368 far 0 76 0 - 5.9-17.1 HB2 GLU 113 - QD1 LEU 68 far 0 76 0 - 8.7-16.0 QG PRO 38 - QD1 LEU 68 far 0 99 0 - 9.4-11.2 HG3 GLN 101 - QD1 LEU 68 far 0 95 0 - 9.9-15.6 Violated in 0 structures by 0.00 A. Peak 2502 from c13no.peaks (1.52, 1.05, 26.34 ppm; 3.62 A): 1 out of 14 assignments used, quality = 0.99: HB3 LEU 68 + QD1 LEU 68 OK 99 99 100 100 1.9-3.1 3.1=100 QB ALA 63 - QD1 LEU 368 far 2 65 3 - 3.6-12.4 QB ALA 117 - QD1 LEU 368 far 0 100 0 - 4.5-15.3 HB3 LYS 80 - QD1 LEU 368 far 0 73 0 - 5.3-20.1 QB ALA 63 - QD1 LEU 68 far 0 65 0 - 5.5-6.9 HG3 ARG 70 - QD1 LEU 368 far 0 99 0 - 7.2-23.3 HB2 ARG 44 - QD1 LEU 68 far 0 83 0 - 7.8-9.2 HG3 ARG 70 - QD1 LEU 68 far 0 99 0 - 7.9-9.4 HB3 LYS 80 - QD1 LEU 68 far 0 73 0 - 8.8-11.5 HB2 ARG 44 - QD1 LEU 368 far 0 83 0 - 9.7-26.0 HB3 ARG 78 - QD1 LEU 368 far 0 99 0 - 9.7-25.1 HB2 LEU 96 - QD1 LEU 68 far 0 78 0 - 9.8-13.8 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 11 assignments used, quality = 1.00: HB3 LEU 68 + QD2 LEU 68 OK 100 100 100 100 2.7-3.2 3.1=100 HB3 LYS 80 - QD2 LEU 368 far 2 85 3 - 4.0-20.8 QB ALA 117 - QD2 LEU 368 far 0 100 0 - 5.4-17.4 HG3 ARG 70 - QD2 LEU 68 far 0 97 0 - 6.3-9.0 HG3 ARG 70 - QD2 LEU 368 far 0 97 0 - 6.5-25.2 HB2 ARG 44 - QD2 LEU 68 far 0 92 0 - 6.6-9.0 HB3 LYS 80 - QD2 LEU 68 far 0 85 0 - 8.3-12.2 HB3 ARG 78 - QD2 LEU 368 far 0 97 0 - 8.6-25.3 HB2 ARG 44 - QD2 LEU 368 far 0 92 0 - 8.8-27.4 Violated in 0 structures by 0.00 A. Peak 2504 from c13no.peaks (1.59, 0.97, 22.78 ppm; 4.02 A increased from 3.39 A): 1 out of 13 assignments used, quality = 0.86: QB ALA 43 + QD2 LEU 68 OK 86 87 100 99 3.4-4.0 1633=87, 1627/2505=53...(8) QG ARG 66 - QD2 LEU 68 far 0 100 0 - 4.7-6.5 QG ARG 48 - QD2 LEU 368 far 0 65 0 - 5.0-21.8 QG ARG 48 - QD2 LEU 68 far 0 65 0 - 5.3-8.9 QG ARG 66 - QD2 LEU 368 far 0 100 0 - 5.4-16.5 HG LEU 45 - QD2 LEU 68 far 0 73 0 - 5.7-10.3 QB ALA 95 - QD2 LEU 68 far 0 81 0 - 5.9-10.4 HG LEU 45 - QD2 LEU 368 far 0 73 0 - 7.0-29.4 QB ALA 95 - QD2 LEU 368 far 0 81 0 - 7.2-13.9 QG ARG 74 - QD2 LEU 68 far 0 100 0 - 7.6-9.0 QG ARG 74 - QD2 LEU 368 far 0 100 0 - 9.2-25.0 Violated in 0 structures by 0.00 A. Peak 2505 from c13no.peaks (1.95, 0.97, 22.78 ppm; 2.93 A): 1 out of 9 assignments used, quality = 0.24: QB ARG 46 + QD2 LEU 68 OK 24 71 60 57 2.0-4.5 1627/1633=24...(4) HB3 GLU 81 - QD2 LEU 368 far 15 97 15 - 1.8-22.4 HB2 LEU 65 - QD2 LEU 68 far 0 100 0 - 4.5-7.3 QB ARG 70 - QD2 LEU 68 far 0 60 0 - 5.0-6.8 HB2 GLU 53 - QD2 LEU 368 far 0 73 0 - 5.7-23.1 QB ARG 70 - QD2 LEU 368 far 0 60 0 - 7.6-20.9 HB2 LEU 65 - QD2 LEU 368 far 0 100 0 - 8.5-18.7 HB2 ARG 74 - QD2 LEU 68 far 0 63 0 - 9.5-11.7 HB2 GLU 53 - QD2 LEU 68 far 0 73 0 - 9.7-15.4 Violated in 15 structures by 0.57 A. Peak 2506 from c13no.peaks (2.17, 0.97, 22.78 ppm; 3.32 A): 1 out of 10 assignments used, quality = 1.00: HB2 LEU 68 + QD2 LEU 68 OK 100 100 100 100 1.9-3.1 3.1=100 QB GLN 71 - QD2 LEU 68 poor 17 68 25 - 3.3-5.0 HB3 GLN 64 - QD2 LEU 68 far 2 68 3 - 3.8-5.7 QG GLU 53 - QD2 LEU 368 far 0 93 0 - 5.2-20.0 QG GLU 53 - QD2 LEU 68 far 0 93 0 - 7.3-11.9 HG3 MET 83 - QD2 LEU 368 far 0 89 0 - 8.5-24.1 HG3 MET 83 - QD2 LEU 68 far 0 89 0 - 8.6-13.4 HB3 GLN 64 - QD2 LEU 368 far 0 68 0 - 9.1-21.6 QG GLU 90 - QD2 LEU 368 far 0 65 0 - 9.5-20.6 QG GLU 90 - QD2 LEU 68 far 0 65 0 - 9.9-13.3 Violated in 0 structures by 0.00 A. Peak 2507 from c13no.peaks (2.70, 0.97, 22.78 ppm; 4.35 A): 1 out of 6 assignments used, quality = 0.95: HG2 GLN 71 + QD2 LEU 68 OK 95 100 100 95 2.0-4.3 2488/809=56, 3.5/281=52...(6) HA ARG 44 - QD2 LEU 68 far 2 60 3 - 4.0-7.1 HG2 GLN 64 - QD2 LEU 68 far 0 78 0 - 6.1-7.7 HB3 ASP 120 - QD2 LEU 368 far 0 92 0 - 9.1-20.8 HG2 GLN 64 - QD2 LEU 368 far 0 78 0 - 9.3-19.5 HA ARG 44 - QD2 LEU 368 far 0 60 0 - 9.9-25.5 Violated in 0 structures by 0.00 A. Peak 2508 from c13no.peaks (3.06, 0.97, 22.78 ppm; 5.30 A increased from 4.47 A): 1 out of 11 assignments used, quality = 0.65: HB3 PHE 47 + QD2 LEU 68 OK 65 65 100 100 4.0-5.2 1.8/2483=99, 2.4/2530=88...(17) HB2 CYS 49 - QD2 LEU 68 lone 2 85 30 10 3.2-8.4 2496/2.1=9 HE2 LYS 80 - QD2 LEU 368 far 2 85 3 - 4.4-21.4 HD3 ARG 66 - QD2 LEU 368 far 2 73 3 - 5.6-19.3 HD3 ARG 66 - QD2 LEU 68 far 0 73 0 - 6.1-9.2 HD2 ARG 66 - QD2 LEU 368 far 0 65 0 - 6.4-20.3 HD2 ARG 66 - QD2 LEU 68 far 0 65 0 - 6.4-9.2 HB2 CYS 49 - QD2 LEU 368 far 0 85 0 - 7.8-25.9 HD2 ARG 78 - QD2 LEU 368 far 0 100 0 - 8.8-26.0 HB3 PHE 92 - QD2 LEU 68 far 0 97 0 - 9.1-12.4 HB3 PHE 47 - QD2 LEU 368 far 0 65 0 - 9.7-24.5 Violated in 0 structures by 0.00 A. Peak 2509 from c13no.peaks (6.91, 1.05, 26.34 ppm; 4.99 A increased from 4.43 A): 1 out of 9 assignments used, quality = 0.80: H PHE 50 + QD1 LEU 68 OK 80 83 98 99 3.3-5.3 778=82, 4.5/279=74...(6) QD PHE 92 - QD1 LEU 68 far 0 100 0 - 7.3-9.1 H LEU 96 - QD1 LEU 68 far 0 83 0 - 7.4-13.2 HE22 GLN 59 - QD1 LEU 368 far 0 100 0 - 7.8-12.9 H PHE 50 - QD1 LEU 368 far 0 83 0 - 8.1-21.0 QD PHE 92 - QD1 LEU 368 far 0 100 0 - 8.2-12.6 H LEU 96 - QD1 LEU 368 far 0 83 0 - 9.4-16.5 HZ PHE 92 - QD1 LEU 368 far 0 76 0 - 9.8-14.2 HZ PHE 92 - QD1 LEU 68 far 0 76 0 - 9.9-12.3 Violated in 2 structures by 0.04 A. Peak 2510 from c13no.peaks (7.02, 1.05, 26.34 ppm; 4.57 A increased from 3.66 A): 1 out of 4 assignments used, quality = 1.00: QD PHE 50 + QD1 LEU 68 OK 100 100 100 100 2.4-4.1 279=100, 2.2/269=86...(7) HD2 HIS 51 - QD1 LEU 68 far 0 87 0 - 6.2-10.8 HD2 HIS 51 - QD1 LEU 368 far 0 87 0 - 7.1-19.8 QD PHE 50 - QD1 LEU 368 far 0 100 0 - 7.3-16.2 Violated in 0 structures by 0.00 A. Peak 2511 from c13no.peaks (7.27, 1.05, 26.34 ppm; 3.87 A): 1 out of 4 assignments used, quality = 0.65: QD PHE 47 + QD1 LEU 68 OK 65 65 100 100 1.9-3.3 306=51, 3.7/2486=50...(16) QE PHE 50 - QD1 LEU 68 far 14 83 18 - 3.0-5.3 QE PHE 50 - QD1 LEU 368 far 0 83 0 - 5.7-15.2 QD PHE 47 - QD1 LEU 368 far 0 65 0 - 8.1-18.6 Violated in 0 structures by 0.00 A. Peak 2512 from c13no.peaks (7.66, 1.05, 26.34 ppm; 4.95 A increased from 4.66 A): 1 out of 4 assignments used, quality = 0.98: H PHE 47 + QD1 LEU 68 OK 98 99 100 100 3.6-5.0 3.0/2486=86, 4.6/2511=63...(7) HE21 GLN 64 - QD1 LEU 68 far 0 99 0 - 5.9-8.1 HE21 GLN 64 - QD1 LEU 368 far 0 99 0 - 7.1-17.1 H PHE 47 - QD1 LEU 368 far 0 99 0 - 9.9-23.8 Violated in 1 structures by 0.00 A. Peak 2513 from c13no.peaks (8.12, 1.05, 26.34 ppm; 5.50 A increased from 5.34 A): 1 out of 6 assignments used, quality = 0.77: H GLN 64 + QD1 LEU 68 OK 77 97 100 79 4.7-5.8 2351/2499=44...(4) H LEU 45 - QD1 LEU 68 far 0 99 0 - 6.6-7.9 H GLN 64 - QD1 LEU 368 far 0 97 0 - 6.7-16.4 H LEU 62 - QD1 LEU 68 far 0 100 0 - 7.1-8.4 H LEU 62 - QD1 LEU 368 far 0 100 0 - 8.4-13.5 H LEU 93 - QD1 LEU 68 far 0 92 0 - 8.4-11.1 Violated in 5 structures by 0.03 A. Peak 2514 from c13no.peaks (8.53, 1.05, 26.34 ppm; 4.28 A): 1 out of 6 assignments used, quality = 0.93: H LEU 68 + QD1 LEU 68 OK 93 93 100 100 1.8-3.3 971=93, 970/2.1=82...(10) H LEU 89 - QD1 LEU 368 far 0 85 0 - 6.2-17.8 H LEU 89 - QD1 LEU 68 far 0 85 0 - 7.9-9.6 H ALA 116 - QD1 LEU 368 far 0 81 0 - 8.2-15.8 H SER 79 - QD1 LEU 368 far 0 93 0 - 8.4-24.9 H LEU 68 - QD1 LEU 368 far 0 93 0 - 8.5-20.5 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 4 assignments used, quality = 0.98: H CYS 69 + QD1 LEU 68 OK 98 98 100 100 3.2-4.7 2535/2.1=82, 5.0=78...(7) H CYS 69 - QD1 LEU 368 far 0 98 0 - 8.0-20.8 H GLU 60 - QD1 LEU 368 far 0 85 0 - 8.1-15.1 H GLU 60 - QD1 LEU 68 far 0 85 0 - 8.5-11.2 Violated in 3 structures by 0.02 A. Peak 2516 from c13no.peaks (8.31, 4.07, 58.02 ppm; 4.46 A): 1 out of 1 assignment used, quality = 0.83: H GLN 71 + HA LEU 68 OK 83 100 100 83 3.3-4.1 271/2488=57, 220/4.8=34...(4) Violated in 0 structures by 0.00 A. Peak 2517 from c13no.peaks (8.52, 4.07, 58.02 ppm; 4.20 A): 1 out of 1 assignment used, quality = 0.99: H LEU 68 + HA LEU 68 OK 99 99 100 100 2.8-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 2518 from c13no.peaks (8.59, 4.07, 58.02 ppm; 4.21 A): 1 out of 1 assignment used, quality = 1.00: H CYS 69 + HA LEU 68 OK 100 100 100 100 3.4-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 2519 from c13no.peaks (7.24, 2.16, 43.23 ppm; 4.79 A): 1 out of 2 assignments used, quality = 1.00: QD PHE 47 + HB2 LEU 68 OK 100 100 100 100 1.4-3.3 301=99, 2523/1.8=82...(13) QD PHE 47 - HB2 LEU 368 far 0 100 0 - 9.9-22.6 Violated in 0 structures by 0.00 A. Peak 2520 from c13no.peaks (7.36, 2.16, 43.23 ppm; 5.48 A increased from 5.15 A): 2 out of 4 assignments used, quality = 0.96: QE PHE 47 + HB2 LEU 68 OK 95 97 98 100 3.5-5.5 2.2/301=99, 2524/1.8=88...(10) H GLU 67 + HB2 LEU 68 OK 26 60 48 90 4.3-6.4 217/4.0=52, ~2463=36...(6) H TRP 72 - HB2 LEU 68 lone 0 95 28 1 5.6-7.4 HZ2 TRP 72 - HB2 LEU 68 far 0 99 0 - 9.5-11.2 Violated in 0 structures by 0.00 A. Peak 2521 from c13no.peaks (8.52, 2.16, 43.23 ppm; 4.54 A): 1 out of 3 assignments used, quality = 0.99: H LEU 68 + HB2 LEU 68 OK 99 99 100 100 2.0-3.6 4.0=100 H LEU 89 - HB2 LEU 68 far 0 95 0 - 9.1-11.5 H LEU 89 - HB2 LEU 368 far 0 95 0 - 9.6-20.8 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 1 assignment used, quality = 1.00: H CYS 69 + HB2 LEU 68 OK 100 100 100 100 2.8-4.1 4.2=100 Violated in 0 structures by 0.00 A. Peak 2523 from c13no.peaks (7.24, 1.51, 43.23 ppm; 4.69 A): 1 out of 1 assignment used, quality = 1.00: QD PHE 47 + HB3 LEU 68 OK 100 100 100 100 1.4-2.9 301/1.8=96, 306/3.1=79...(12) Violated in 0 structures by 0.00 A. Peak 2524 from c13no.peaks (7.35, 1.51, 43.23 ppm; 5.12 A): 1 out of 4 assignments used, quality = 0.88: QE PHE 47 + HB3 LEU 68 OK 88 90 98 100 3.7-5.1 2.2/2523=84, ~301=77...(12) H TRP 72 - HB3 LEU 68 far 5 99 5 - 5.6-6.8 HZ2 TRP 72 - HB3 LEU 68 far 0 96 0 - 9.0-10.3 QE PHE 47 - HB3 LEU 368 far 0 90 0 - 9.8-20.6 Violated in 0 structures by 0.00 A. Peak 2525 from c13no.peaks (8.53, 1.51, 43.23 ppm; 4.77 A): 1 out of 3 assignments used, quality = 0.93: H LEU 68 + HB3 LEU 68 OK 93 93 100 100 2.2-3.6 4.0=100 H LEU 89 - HB3 LEU 68 far 0 85 0 - 9.1-11.1 H LEU 89 - HB3 LEU 368 far 0 85 0 - 9.7-21.9 Violated in 0 structures by 0.00 A. Peak 2526 from c13no.peaks (8.59, 1.51, 43.23 ppm; 4.49 A): 1 out of 1 assignment used, quality = 1.00: H CYS 69 + HB3 LEU 68 OK 100 100 100 100 2.3-3.8 4.2=100 Violated in 0 structures by 0.00 A. Peak 2527 from c13no.peaks (7.39, 2.04, 26.98 ppm; 5.50 A increased from 5.32 A): 2 out of 6 assignments used, quality = 0.71: QE PHE 47 + HG LEU 68 OK 54 83 65 100 4.5-6.3 ~306=79, ~2511=77...(11) H GLU 67 + HG LEU 68 OK 36 99 38 97 3.9-7.2 217/2528=79, 956/2.1=56...(6) HH2 TRP 72 - HG LEU 68 far 0 96 0 - 8.0-11.1 QE PHE 47 - HG LEU 368 far 0 83 0 - 8.9-22.6 H GLU 67 - HG LEU 368 far 0 99 0 - 9.4-24.4 HZ2 TRP 72 - HG LEU 68 far 0 74 0 - 9.6-12.4 Violated in 12 structures by 0.13 A. Peak 2528 from c13no.peaks (8.53, 2.04, 26.98 ppm; 4.53 A increased from 4.03 A): 1 out of 5 assignments used, quality = 0.83: H LEU 68 + HG LEU 68 OK 83 83 100 100 1.9-4.5 2534/2.1=87, 2514/2.1=79...(8) H SER 79 - QG PRO 338 far 0 98 0 - 6.7-33.1 H LEU 89 - HG LEU 368 far 0 71 0 - 8.0-23.1 H LEU 89 - HG LEU 68 far 0 71 0 - 9.6-12.4 H SER 79 - HG LEU 368 far 0 97 0 - 9.9-31.3 Violated in 1 structures by 0.00 A. Peak 2529 from c13no.peaks (8.60, 2.04, 26.98 ppm; 3.89 A): 2 out of 2 assignments used, quality = 0.89: H GLY 39 + QG PRO 38 OK 82 85 100 97 1.8-3.1 640/2.0=67, 4.8=55...(10) H CYS 69 + HG LEU 68 OK 35 97 38 97 3.9-5.4 2535/2.1=66, 987/3.0=56...(6) Violated in 0 structures by 0.00 A. Peak 2530 from c13no.peaks (7.25, 0.97, 22.78 ppm; 4.54 A): 1 out of 2 assignments used, quality = 1.00: QD PHE 47 + QD2 LEU 68 OK 100 100 100 100 1.7-4.5 306/2.1=90, 2.4/2483=80...(17) QD PHE 47 - QD2 LEU 368 far 0 100 0 - 8.7-20.2 Violated in 0 structures by 0.00 A. Peak 2531 from c13no.peaks (7.36, 0.97, 22.78 ppm; 5.50 A increased from 4.46 A): 2 out of 6 assignments used, quality = 0.96: QE PHE 47 + QD2 LEU 68 OK 82 100 83 100 2.7-6.2 2.2/2530=93, ~306=80...(15) H GLU 67 + QD2 LEU 68 OK 76 76 100 100 3.8-5.5 4.6/970=77, 3.3/2463=64...(11) H TRP 72 - QD2 LEU 68 poor 19 85 23 - 4.8-7.0 HZ2 TRP 72 - QD2 LEU 68 far 0 100 0 - 7.1-11.1 H GLU 67 - QD2 LEU 368 far 0 76 0 - 7.9-20.7 QE PHE 47 - QD2 LEU 368 far 0 100 0 - 8.9-18.6 Violated in 0 structures by 0.00 A. Peak 2532 from c13no.peaks (7.56, 0.97, 22.78 ppm; 4.72 A): 1 out of 4 assignments used, quality = 0.26: H ARG 46 + QD2 LEU 68 OK 26 89 30 99 4.4-6.3 3.4/2505=88...(6) H LEU 87 - QD2 LEU 68 far 0 98 0 - 5.9-10.4 H LEU 87 - QD2 LEU 368 far 0 98 0 - 8.0-20.2 H ARG 46 - QD2 LEU 368 far 0 89 0 - 9.7-27.8 Violated in 20 structures by 1.09 A. Peak 2533 from c13no.peaks (7.63, 0.97, 22.78 ppm; 5.03 A increased from 4.73 A): 1 out of 8 assignments used, quality = 0.90: H PHE 47 + QD2 LEU 68 OK 90 90 100 100 3.4-5.1 4.0/2505=84, 3.0/2487=80...(11) HE21 GLN 64 - QD2 LEU 68 far 0 87 0 - 7.4-9.4 H GLY 57 - QD2 LEU 368 far 0 87 0 - 7.6-20.9 H ALA 95 - QD2 LEU 68 far 0 83 0 - 7.7-13.2 HE21 GLN 64 - QD2 LEU 368 far 0 87 0 - 8.1-19.5 HE21 GLN 59 - QD2 LEU 368 far 0 90 0 - 8.7-15.5 H ALA 95 - QD2 LEU 368 far 0 83 0 - 9.6-18.3 H PHE 47 - QD2 LEU 368 far 0 90 0 - 9.7-25.6 Violated in 3 structures by 0.01 A. Peak 2534 from c13no.peaks (8.53, 0.97, 22.78 ppm; 3.86 A): 1 out of 6 assignments used, quality = 0.85: H LEU 68 + QD2 LEU 68 OK 85 85 100 100 2.1-3.7 970=85, 2.9/809=75...(10) H LEU 89 - QD2 LEU 68 far 0 73 0 - 6.5-11.2 H LEU 89 - QD2 LEU 368 far 0 73 0 - 6.8-19.0 H SER 79 - QD2 LEU 368 far 0 98 0 - 7.3-25.2 H LEU 68 - QD2 LEU 368 far 0 85 0 - 9.5-22.6 H ALA 116 - QD2 LEU 368 far 0 68 0 - 9.7-18.2 Violated in 0 structures by 0.00 A. Peak 2535 from c13no.peaks (8.61, 0.97, 22.78 ppm; 3.83 A): 1 out of 6 assignments used, quality = 0.53: H CYS 69 + QD2 LEU 68 OK 53 83 65 99 1.2-4.9 3.6/809=63, 959/970=51...(10) H LEU 65 - QD2 LEU 68 far 0 83 0 - 4.7-6.5 HE ARG 44 - QD2 LEU 68 far 0 73 0 - 7.7-10.9 H CYS 69 - QD2 LEU 368 far 0 83 0 - 8.7-22.7 HE ARG 44 - QD2 LEU 368 far 0 73 0 - 9.2-27.9 H LEU 65 - QD2 LEU 368 far 0 83 0 - 9.7-18.9 Violated in 20 structures by 0.72 A. Peak 2536 from c13no.peaks (3.30, 3.12, 63.60 ppm; 4.71 A increased from 4.44 A): 2 out of 2 assignments used, quality = 0.89: HB2 TRP 72 + HA CYS 69 OK 70 81 88 99 4.1-5.4 1.8/2553=79, 122/123=64...(6) HB2 PHE 47 + HA CYS 69 OK 63 65 100 96 3.2-4.7 ~96=45, ~200=44...(7) Violated in 0 structures by 0.00 A. Peak 2537 from c13no.peaks (7.15, 3.12, 63.60 ppm; 4.48 A): 0 out of 1 assignment used, quality = 0.00: HD1 TRP 72 - HA CYS 69 far 0 63 0 - 5.6-6.2 Violated in 20 structures by 1.56 A. Peak 2538 from c13no.peaks (7.36, 3.12, 63.60 ppm; 4.33 A): 2 out of 4 assignments used, quality = 0.98: H TRP 72 + HA CYS 69 OK 94 95 100 99 3.2-3.8 247=94, 228/2553=48...(6) QE PHE 47 + HA CYS 69 OK 75 97 78 100 4.1-5.2 91/3.0=62, 2.2/285=60...(12) HZ2 TRP 72 - HA CYS 69 far 0 99 0 - 5.5-6.7 H GLU 67 - HA CYS 69 far 0 60 0 - 6.2-7.0 Violated in 0 structures by 0.00 A. Peak 2539 from c13no.peaks (7.98, 3.12, 63.60 ppm; 4.40 A): 2 out of 3 assignments used, quality = 0.98: H LEU 73 + HA CYS 69 OK 92 99 100 94 3.4-4.1 315/247=61, 750/2553=48...(6) H ARG 70 + HA CYS 69 OK 78 78 100 100 3.5-3.6 3.6=100 H GLU 41 - HA CYS 69 far 0 81 0 - 8.3-9.9 Violated in 0 structures by 0.00 A. Peak 2540 from c13no.peaks (8.60, 3.12, 63.60 ppm; 4.01 A): 1 out of 2 assignments used, quality = 0.97: H CYS 69 + HA CYS 69 OK 97 97 100 100 2.7-2.8 3.0=100 H LEU 65 - HA CYS 69 far 0 57 0 - 7.8-9.1 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 11 assignments used, quality = 0.95: HA ARG 66 + HB3 CYS 69 OK 95 99 100 96 2.0-4.6 2546/1.8=72, 8158/4.0=53...(8) HA3 GLY 94 - HB3 CYS 369 far 2 87 3 - 4.5-26.0 HA LYS 80 - HB3 CYS 69 far 0 90 0 - 5.5-8.2 HA ARG 48 - HB3 CYS 69 far 0 63 0 - 7.1-10.1 HA GLU 81 - HB3 CYS 69 far 0 65 0 - 7.3-8.9 HD3 PRO 112 - HB3 CYS 69 far 0 100 0 - 7.8-11.4 HA LEU 62 - HB3 CYS 69 far 0 71 0 - 8.5-10.6 HA GLU 113 - HB3 CYS 369 far 0 99 0 - 9.7-21.3 HA GLU 81 - HB3 CYS 369 far 0 65 0 - 9.7-22.7 HA ARG 48 - HB3 CYS 369 far 0 63 0 - 9.8-25.8 HA3 GLY 94 - HB3 CYS 69 far 0 87 0 - 9.8-14.3 Violated in 1 structures by 0.00 A. Peak 2542 from c13no.peaks (7.23, 2.51, 26.90 ppm; 5.07 A): 1 out of 2 assignments used, quality = 0.92: QD PHE 47 + HB3 CYS 69 OK 92 92 100 100 3.2-5.0 2.2/311=78, 2547/1.8=75...(12) QD PHE 47 - HB3 CYS 369 far 0 92 0 - 9.4-21.9 Violated in 10 structures by 0.07 A. Peak 2544 from c13no.peaks (7.96, 2.51, 26.90 ppm; 4.55 A): 1 out of 2 assignments used, quality = 0.99: H ARG 70 + HB3 CYS 69 OK 99 100 100 100 2.4-4.2 4.7=94, 194/986=65...(8) H GLU 41 - HB3 CYS 69 far 0 99 0 - 9.2-11.5 Violated in 0 structures by 0.00 A. Peak 2545 from c13no.peaks (8.59, 2.51, 26.90 ppm; 3.94 A): 1 out of 1 assignment used, quality = 1.00: H CYS 69 + HB3 CYS 69 OK 100 100 100 100 2.1-3.6 986=99, 984/1.8=85...(9) Violated in 0 structures by 0.00 A. Peak 2546 from c13no.peaks (3.81, 2.60, 26.90 ppm; 4.89 A): 1 out of 10 assignments used, quality = 0.99: HA ARG 66 + HB2 CYS 69 OK 99 99 100 99 2.1-4.4 2541/1.8=86, 8158/4.0=59...(10) HA LYS 80 - HB2 CYS 69 poor 18 90 20 - 5.3-7.4 HA3 GLY 94 - HB2 CYS 369 far 0 87 0 - 5.6-25.2 HA GLU 81 - HB2 CYS 69 far 0 65 0 - 6.4-8.8 HA LEU 62 - HB2 CYS 69 far 0 71 0 - 8.1-10.3 HA ARG 48 - HB2 CYS 69 far 0 63 0 - 8.1-10.5 HD3 PRO 112 - HB2 CYS 69 far 0 100 0 - 8.1-11.8 HA ARG 48 - HB2 CYS 369 far 0 63 0 - 8.3-25.6 HA GLU 113 - HB2 CYS 369 far 0 99 0 - 8.7-20.5 HA GLU 113 - HB2 CYS 69 far 0 99 0 - 9.8-17.3 Violated in 0 structures by 0.00 A. Peak 2547 from c13no.peaks (7.24, 2.60, 26.90 ppm; 5.26 A increased from 4.95 A): 1 out of 2 assignments used, quality = 0.99: QD PHE 47 + HB2 CYS 69 OK 99 99 100 100 4.1-5.3 2542/1.8=83, 96/984=73...(11) QD PHE 47 - HB2 CYS 369 far 0 99 0 - 8.1-21.2 Violated in 4 structures by 0.02 A. Peak 2549 from c13no.peaks (7.38, 2.51, 26.90 ppm; 4.65 A): 2 out of 6 assignments used, quality = 0.91: QE PHE 47 + HB3 CYS 69 OK 88 89 100 100 3.1-4.5 311=82, 2.2/2542=65...(10) HH2 TRP 72 + HB3 CYS 69 OK 22 96 43 53 4.1-6.2 ~213=40, 205/2560=21 H GLU 67 - HB3 CYS 69 far 7 100 8 - 4.9-7.2 HZ2 TRP 72 - HB3 CYS 69 far 4 81 5 - 4.8-7.3 QE PHE 47 - HB3 CYS 369 far 0 89 0 - 9.1-20.1 HH2 TRP 72 - HB3 CYS 369 far 0 96 0 - 9.5-26.0 Violated in 0 structures by 0.00 A. Peak 2550 from c13no.peaks (7.38, 2.60, 26.90 ppm; 4.99 A increased from 4.69 A): 2 out of 7 assignments used, quality = 0.93: QE PHE 47 + HB2 CYS 69 OK 89 89 100 100 4.2-5.1 311/1.8=77, 2.2/2547=70...(10) H GLU 67 + HB2 CYS 69 OK 40 100 45 89 4.6-7.0 3.6/2546=62, 195/4.7=46...(5) HH2 TRP 72 - HB2 CYS 69 far 7 96 8 - 4.0-7.9 HZ2 TRP 72 - HB2 CYS 69 far 6 81 8 - 5.0-8.3 QE PHE 47 - HB2 CYS 369 far 0 89 0 - 7.7-19.4 HH2 TRP 72 - HB2 CYS 369 far 0 96 0 - 8.1-25.5 HZ2 TRP 72 - HB2 CYS 369 far 0 81 0 - 9.5-26.7 Violated in 0 structures by 0.00 A. Peak 2551 from c13no.peaks (7.96, 2.60, 26.90 ppm; 4.38 A): 2 out of 3 assignments used, quality = 1.00: H ARG 70 + HB2 CYS 69 OK 100 100 100 100 2.2-4.0 4.7=84, 2544/1.8=72...(10) H LEU 73 + HB2 CYS 69 OK 35 63 83 68 3.6-5.2 4.0/8276=48, 2539/3.0=22 H GLU 41 - HB2 CYS 69 far 0 100 0 - 9.8-12.4 Violated in 0 structures by 0.00 A. Peak 2552 from c13no.peaks (8.59, 2.60, 26.90 ppm; 3.93 A): 1 out of 1 assignment used, quality = 1.00: H CYS 69 + HB2 CYS 69 OK 100 100 100 100 2.1-3.4 984=96, 986/1.8=80...(9) Violated in 0 structures by 0.00 A. Peak 2553 from c13no.peaks (2.77, 3.12, 63.60 ppm; 4.70 A): 1 out of 1 assignment used, quality = 0.97: HB3 TRP 72 + HA CYS 69 OK 97 97 100 100 2.4-3.8 2637=85, 228/247=69...(8) Violated in 0 structures by 0.00 A. Peak 2554 from c13no.peaks (1.11, 3.12, 63.60 ppm; 5.30 A): 2 out of 2 assignments used, quality = 0.97: ?HB3 LEU 73 + HA CYS 69 OK 88 99 100 89 4.2-5.1 992/3.6=64, 2561/3.0=45 QG2 VAL 88 + HA CYS 69 OK 75 100 75 100 4.6-6.8 8235/3.0=93, 294/285=62...(7) Violated in 0 structures by 0.00 A. Peak 2555 from c13no.peaks (0.93, 3.12, 63.60 ppm; 5.05 A increased from 4.04 A): 1 out of 2 assignments used, quality = 1.00: ?HB3 LEU 73 + HA CYS 69 OK 100 100 100 100 4.2-5.1 8275/3.0=94, 8276/3.0=94...(6) QG1 VAL 88 - HA CYS 69 far 0 68 0 - 5.9-8.0 Violated in 4 structures by 0.03 A. Peak 2556 from c13no.peaks (0.76, 3.12, 63.60 ppm; 4.89 A): 3 out of 6 assignments used, quality = 0.97: QD1 LEU 84 + HA CYS 69 OK 78 81 100 97 3.5-4.8 3002/3.0=68, 8323/3.0=55...(8) QD1 LEU 87 + HA CYS 69 OK 74 81 100 92 1.5-3.4 216/213=54, 209/123=37...(8) ?HB3 LEU 73 + HA CYS 69 OK 43 96 100 44 4.2-5.1 754/2539=15, 2563/3.0=11...(5) QD1 LEU 65 - HA CYS 69 far 0 99 0 - 6.0-8.3 QD2 LEU 89 - HA CYS 69 far 0 76 0 - 8.4-11.6 QD2 LEU 89 - HA CYS 369 far 0 76 0 - 9.7-20.7 Violated in 0 structures by 0.00 A. Peak 2557 from c13no.peaks (1.11, 2.51, 26.90 ppm; 4.50 A increased from 4.23 A): 2 out of 2 assignments used, quality = 0.99: QG2 VAL 88 + HB3 CYS 69 OK 94 100 95 99 2.9-5.1 8235/4.0=62...(9) ?HB3 LEU 73 + HB3 CYS 69 OK 80 99 98 83 3.3-4.8 992/2544=47, 2561/1.8=45 Violated in 1 structures by 0.02 A. Peak 2559 from c13no.peaks (0.94, 2.51, 26.90 ppm; 4.60 A increased from 4.33 A): 1 out of 2 assignments used, quality = 0.97: ?HB3 LEU 73 + HB3 CYS 69 OK 97 100 98 100 3.3-4.8 8276/1.8=96, 2555/3.0=81...(5) QD1 LEU 93 - HB3 CYS 369 far 0 100 0 - 9.5-20.9 Violated in 2 structures by 0.06 A. Peak 2560 from c13no.peaks (0.74, 2.51, 26.90 ppm; 4.57 A): 3 out of 8 assignments used, quality = 1.00: QD1 LEU 84 + HB3 CYS 69 OK 99 100 100 99 1.8-3.8 3002/1.8=93, 8323/4.0=50...(7) QD1 LEU 87 + HB3 CYS 69 OK 92 100 100 92 1.5-2.4 3098/1116=44...(9) ?HB3 LEU 73 + HB3 CYS 69 OK 29 95 98 31 3.3-4.8 2556/3.0=15, 2563/1.8=13 QD1 LEU 65 - HB3 CYS 69 far 0 97 0 - 5.7-7.6 QD2 LEU 89 - HB3 CYS 69 far 0 99 0 - 6.8-10.4 QD2 LEU 45 - HB3 CYS 69 far 0 93 0 - 8.6-11.7 QD2 LEU 45 - HB3 CYS 369 far 0 93 0 - 9.2-27.8 QD2 LEU 89 - HB3 CYS 369 far 0 99 0 - 9.9-19.2 Violated in 0 structures by 0.00 A. Peak 2561 from c13no.peaks (1.11, 2.60, 26.90 ppm; 4.43 A increased from 4.17 A): 2 out of 2 assignments used, quality = 0.98: QG2 VAL 88 + HB2 CYS 69 OK 92 100 95 97 3.2-5.1 8235/4.0=61...(7) ?HB3 LEU 73 + HB2 CYS 69 OK 80 99 100 81 2.8-4.7 992/4.7=45, 2557/1.8=43 Violated in 0 structures by 0.00 A. Peak 2562 from c13no.peaks (0.93, 2.51, 26.90 ppm; 4.60 A increased from 4.33 A): 1 out of 3 assignments used, quality = 0.97: ?HB3 LEU 73 + HB3 CYS 69 OK 97 100 98 100 3.3-4.8 8276/1.8=96, 2555/3.0=82...(5) QG1 VAL 88 - HB3 CYS 69 far 3 68 5 - 4.7-6.6 QD1 LEU 93 - HB3 CYS 369 far 0 100 0 - 9.5-20.9 Violated in 2 structures by 0.06 A. Peak 2563 from c13no.peaks (0.74, 2.60, 26.90 ppm; 4.57 A): 3 out of 8 assignments used, quality = 1.00: QD1 LEU 84 + HB2 CYS 69 OK 100 100 100 100 1.7-3.5 3002=96, 8323/4.0=50...(10) QD1 LEU 87 + HB2 CYS 69 OK 90 100 100 90 1.5-3.3 304/2547=42...(9) ?HB3 LEU 73 + HB2 CYS 69 OK 30 95 100 31 2.8-4.7 2556/3.0=15, 2560/1.8=13 QD1 LEU 65 - HB2 CYS 69 far 0 97 0 - 5.7-8.2 QD2 LEU 89 - HB2 CYS 69 far 0 99 0 - 6.8-11.0 QD2 LEU 45 - HB2 CYS 369 far 0 93 0 - 7.8-27.1 QD2 LEU 45 - HB2 CYS 69 far 0 93 0 - 9.3-12.5 QD1 LEU 87 - HB2 CYS 369 far 0 100 0 - 9.3-19.2 Violated in 0 structures by 0.00 A. Peak 2564 from c13no.peaks (0.93, 2.60, 26.90 ppm; 4.63 A increased from 4.36 A): 1 out of 3 assignments used, quality = 1.00: ?HB3 LEU 73 + HB2 CYS 69 OK 100 100 100 100 2.8-4.7 8275/1.8=96, 2555/3.0=82...(7) QG1 VAL 88 - HB2 CYS 69 far 2 68 3 - 4.8-6.6 QD1 LEU 93 - HB2 CYS 369 far 0 100 0 - 9.9-20.6 Violated in 4 structures by 0.01 A. Peak 2565 from c13no.peaks (3.62, 3.16, 43.16 ppm; 5.48 A): 1 out of 1 assignment used, quality = 0.99: HA ARG 70 + HD3 ARG 70 OK 99 99 100 100 3.4-4.8 5.1=100 Violated in 0 structures by 0.00 A. Peak 2566 from c13no.peaks (1.53, 3.16, 43.16 ppm; 3.30 A): 1 out of 9 assignments used, quality = 1.00: HG3 ARG 70 + HD3 ARG 70 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 ARG 44 - HD3 ARG 370 far 0 68 0 - 5.5-31.7 HB3 LEU 68 - HD3 ARG 70 far 0 95 0 - 6.5-8.5 QB ALA 63 - HD3 ARG 70 far 0 81 0 - 7.5-10.1 QB ALA 117 - HD3 ARG 370 far 0 99 0 - 7.9-22.6 QB ALA 63 - HD3 ARG 370 far 0 81 0 - 8.5-18.6 HB3 ARG 78 - HD3 ARG 70 far 0 100 0 - 8.6-12.0 HB3 LEU 68 - HD3 ARG 370 far 0 95 0 - 9.5-26.5 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 9 assignments used, quality = 0.97: QD1 LEU 84 + HD3 ARG 70 OK 97 100 98 100 2.2-5.2 2570/1.8=75, 2573/3.2=68...(12) QD2 LEU 45 - HD3 ARG 370 far 5 93 5 - 4.4-28.3 QD1 LEU 87 - HD3 ARG 70 far 2 100 3 - 5.1-7.2 ?HB3 LEU 73 - HD3 ARG 70 far 2 95 3 - 5.0-7.3 QD1 LEU 87 - HD3 ARG 370 far 0 100 0 - 6.8-21.4 QD1 LEU 65 - HD3 ARG 70 far 0 97 0 - 8.1-10.8 QD2 LEU 89 - HD3 ARG 70 far 0 99 0 - 8.1-14.8 QD1 LEU 65 - HD3 ARG 370 far 0 97 0 - 9.3-17.4 QD2 LEU 89 - HD3 ARG 370 far 0 99 0 - 9.4-19.4 Violated in 3 structures by 0.06 A. Peak 2568 from c13no.peaks (1.75, 3.16, 43.16 ppm; 3.44 A): 1 out of 9 assignments used, quality = 1.00: HG2 ARG 70 + HD3 ARG 70 OK 100 100 100 100 2.3-3.0 3.0=100 QB LEU 84 - HD3 ARG 70 far 15 97 15 - 3.7-7.3 QD LYS 80 - HD3 ARG 70 far 10 100 10 - 1.8-7.9 QE MET 83 - HD3 ARG 70 far 0 63 0 - 4.6-7.2 HB2 LEU 86 - HD3 ARG 370 far 0 85 0 - 7.7-26.3 HB2 LEU 45 - HD3 ARG 370 far 0 97 0 - 7.9-34.0 QD LYS 80 - HD3 ARG 370 far 0 100 0 - 8.3-17.4 HB2 LEU 62 - HD3 ARG 70 far 0 99 0 - 9.9-14.4 Violated in 0 structures by 0.00 A. Peak 2569 from c13no.peaks (1.98, 3.16, 43.16 ppm; 3.52 A): 2 out of 8 assignments used, quality = 1.00: QB ARG 70 + HD3 ARG 70 OK 100 100 100 100 2.4-3.4 3.2=100 QG PRO 75 + HD3 ARG 70 OK 73 100 78 94 2.5-5.4 2.2/2590=36, 2580/3.0=27...(13) HB2 GLU 53 - HD3 ARG 370 far 0 98 0 - 7.4-30.2 QB GLU 76 - HD3 ARG 70 far 0 99 0 - 7.5-8.7 QB GLN 82 - HD3 ARG 70 far 0 90 0 - 8.1-12.3 HG LEU 93 - HD3 ARG 370 far 0 93 0 - 9.7-26.0 QB GLN 82 - HD3 ARG 370 far 0 90 0 - 9.7-23.6 HB3 GLU 60 - HD3 ARG 370 far 0 78 0 - 10.0-25.0 Violated in 0 structures by 0.00 A. Peak 2570 from c13no.peaks (0.74, 3.23, 43.16 ppm; 4.72 A increased from 4.45 A): 1 out of 7 assignments used, quality = 1.00: QD1 LEU 84 + HD2 ARG 70 OK 100 100 100 100 1.8-5.0 2567/1.8=83, 2573/3.2=71...(10) ?HB3 LEU 73 - HD2 ARG 70 far 7 95 8 - 3.9-7.3 QD1 LEU 87 - HD2 ARG 70 far 2 100 3 - 5.3-7.2 QD2 LEU 45 - HD2 ARG 370 far 2 93 3 - 5.3-26.8 QD1 LEU 87 - HD2 ARG 370 far 0 100 0 - 7.4-20.2 QD1 LEU 65 - HD2 ARG 70 far 0 97 0 - 8.3-10.1 QD2 LEU 89 - HD2 ARG 70 far 0 99 0 - 9.3-14.4 Violated in 2 structures by 0.02 A. Peak 2571 from c13no.peaks (1.53, 3.23, 43.16 ppm; 3.37 A): 1 out of 7 assignments used, quality = 1.00: HG3 ARG 70 + HD2 ARG 70 OK 100 100 100 100 2.4-3.0 3.0=100 ?HB3 LEU 73 - HD2 ARG 70 far 1 58 3 - 3.9-7.3 HB3 LEU 68 - HD2 ARG 70 far 0 87 0 - 6.1-7.8 QB ALA 63 - HD2 ARG 70 far 0 90 0 - 7.2-10.0 QB ALA 117 - HD2 ARG 370 far 0 97 0 - 7.6-22.7 HB3 ARG 78 - HD2 ARG 70 far 0 100 0 - 8.6-12.0 QB ALA 63 - HD2 ARG 370 far 0 90 0 - 9.5-17.7 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 7 assignments used, quality = 0.89: QD1 LEU 84 + HG3 ARG 70 OK 89 89 100 100 1.9-4.2 2574/1.8=60, 2573/2.5=59...(12) ?HB3 LEU 73 - HG3 ARG 70 poor 17 82 48 43 4.1-5.7 1003/997=22...(4) QD1 LEU 87 - HG3 ARG 70 far 0 89 0 - 5.3-7.3 QD2 LEU 45 - HG3 ARG 370 far 0 80 0 - 5.4-28.2 QD1 LEU 87 - HG3 ARG 370 far 0 89 0 - 7.7-21.1 QD2 LEU 89 - HG3 ARG 70 far 0 88 0 - 9.2-15.0 QD1 LEU 65 - HG3 ARG 70 far 0 85 0 - 9.3-11.6 Violated in 3 structures by 0.05 A. Peak 2573 from c13no.peaks (0.74, 1.98, 30.39 ppm; 4.19 A increased from 3.94 A): 1 out of 13 assignments used, quality = 1.00: QD1 LEU 84 + QB ARG 70 OK 100 100 100 100 2.1-4.5 2996/2.5=85...(12) ?HB3 LEU 73 - QB ARG 70 far 14 95 15 - 4.2-5.3 QD1 LEU 87 - QB ARG 70 far 2 100 3 - 4.7-6.3 QD2 LEU 45 - QB ARG 370 far 2 93 3 - 4.4-25.1 QD1 LEU 65 - HB2 GLU 353 far 0 82 0 - 5.0-17.4 QD1 LEU 87 - QB ARG 370 far 0 100 0 - 7.5-18.3 QD1 LEU 65 - QB ARG 70 far 0 97 0 - 8.2-9.9 QD1 LEU 65 - HB2 GLU 53 far 0 82 0 - 8.4-13.0 QD1 LEU 84 - HB2 GLU 353 far 0 86 0 - 8.5-25.7 QD1 LEU 87 - HB2 GLU 353 far 0 86 0 - 9.4-23.1 QD2 LEU 89 - QB ARG 70 far 0 99 0 - 9.5-13.5 QD1 LEU 65 - QB ARG 370 far 0 97 0 - 9.8-15.6 QD2 LEU 89 - QB ARG 370 far 0 99 0 - 9.9-19.9 Violated in 1 structures by 0.01 A. Peak 2574 from c13no.peaks (0.74, 1.75, 28.60 ppm; 4.48 A increased from 3.58 A): 1 out of 6 assignments used, quality = 0.77: QD1 LEU 84 + HG2 ARG 70 OK 77 77 100 100 2.2-4.5 2572/1.8=76...(9) ?HB3 LEU 73 - HG2 ARG 70 far 2 70 3 - 4.5-6.6 QD2 LEU 45 - HG2 ARG 370 far 2 68 3 - 4.0-27.0 QD1 LEU 87 - HG2 ARG 70 far 0 77 0 - 5.8-7.8 QD1 LEU 87 - HG2 ARG 370 far 0 77 0 - 7.7-19.9 QD1 LEU 65 - HG2 ARG 70 far 0 73 0 - 9.6-11.5 Violated in 2 structures by 0.02 A. Peak 2575 from c13no.peaks (1.52, 1.75, 28.60 ppm; 3.01 A): 1 out of 9 assignments used, quality = 0.77: HG3 ARG 70 + HG2 ARG 70 OK 77 77 100 100 1.8-1.8 1.8=100 HB3 LYS 80 - HG2 ARG 70 far 0 46 0 - 4.0-7.3 HB2 ARG 44 - HG2 ARG 370 far 0 54 0 - 5.0-29.8 HB3 LEU 68 - HG2 ARG 70 far 0 74 0 - 7.7-9.6 HB3 ARG 78 - HG2 ARG 70 far 0 77 0 - 8.8-10.2 QB ALA 63 - HG2 ARG 70 far 0 48 0 - 9.1-11.1 QB ALA 117 - HG2 ARG 370 far 0 78 0 - 9.4-22.5 QB ALA 63 - HG2 ARG 370 far 0 48 0 - 9.7-18.4 Violated in 0 structures by 0.00 A. Peak 2576 from c13no.peaks (1.98, 3.23, 43.16 ppm; 3.39 A): 1 out of 6 assignments used, quality = 1.00: QB ARG 70 + HD2 ARG 70 OK 100 100 100 100 1.9-2.6 3.2=100 QG PRO 75 - HD2 ARG 70 far 5 100 5 - 3.9-5.1 HB2 GLU 53 - HD2 ARG 370 far 0 98 0 - 7.6-29.8 QB GLU 76 - HD2 ARG 70 far 0 99 0 - 7.6-8.9 QB GLN 82 - HD2 ARG 70 far 0 90 0 - 8.6-12.0 QB GLN 82 - HD2 ARG 370 far 0 90 0 - 9.5-23.8 Violated in 0 structures by 0.00 A. Peak 2577 from c13no.peaks (1.75, 3.23, 43.16 ppm; 3.31 A): 1 out of 8 assignments used, quality = 1.00: HG2 ARG 70 + HD2 ARG 70 OK 100 100 100 100 2.4-3.0 3.0=100 QD LYS 80 - HD2 ARG 70 far 7 100 8 - 3.3-8.5 QB LEU 84 - HD2 ARG 70 far 0 97 0 - 4.2-6.9 QE MET 83 - HD2 ARG 70 far 0 63 0 - 4.5-7.3 QD LYS 80 - HD2 ARG 370 far 0 100 0 - 6.7-18.9 HB2 LEU 86 - HD2 ARG 370 far 0 85 0 - 8.5-27.7 HB2 LEU 45 - HD2 ARG 370 far 0 97 0 - 8.7-32.9 Violated in 0 structures by 0.00 A. Peak 2578 from c13no.peaks (3.62, 3.23, 43.16 ppm; 5.07 A): 1 out of 1 assignment used, quality = 0.99: HA ARG 70 + HD2 ARG 70 OK 99 99 100 100 2.1-4.6 214=99, 1193/3.0=88...(14) 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 9 assignments used, quality = 0.90: HG2 ARG 70 + HG3 ARG 70 OK 90 90 100 100 1.8-1.8 1.8=100 QD LYS 80 - HG3 ARG 70 far 7 89 8 - 1.8-7.1 QE MET 83 - HG3 ARG 70 far 0 51 0 - 3.7-5.5 QB LEU 84 - HG3 ARG 70 far 0 85 0 - 4.7-7.2 HB2 LEU 86 - HG3 ARG 370 far 0 71 0 - 7.5-27.5 QD LYS 80 - HG3 ARG 370 far 0 89 0 - 8.6-17.9 HB2 LEU 45 - HG3 ARG 370 far 0 85 0 - 9.5-34.4 HG2 ARG 78 - HG3 ARG 70 far 0 63 0 - 9.6-12.3 Violated in 0 structures by 0.00 A. Peak 2580 from c13no.peaks (1.99, 1.53, 28.98 ppm; 3.46 A): 2 out of 7 assignments used, quality = 0.98: QB ARG 70 + HG3 ARG 70 OK 87 87 100 100 2.1-2.5 2.5=100 QG PRO 75 + HG3 ARG 70 OK 84 90 100 94 2.0-3.8 2.2/2682=47, 2.2/2678=41...(11) QB GLU 76 - HG3 ARG 70 far 0 89 0 - 5.5-7.0 QB GLN 82 - HG3 ARG 70 far 0 83 0 - 7.8-11.0 HB2 GLU 81 - HG3 ARG 70 far 0 53 0 - 8.9-12.1 HB2 GLU 81 - HG3 ARG 370 far 0 53 0 - 9.0-22.1 HB2 GLU 53 - HG3 ARG 370 far 0 81 0 - 9.1-31.8 Violated in 0 structures by 0.00 A. Peak 2581 from c13no.peaks (1.75, 1.98, 30.39 ppm; 2.46 A): 1 out of 17 assignments used, quality = 0.98: HG2 ARG 70 + QB ARG 70 OK 98 100 100 98 2.1-2.5 2.5=93, 1193/2.5=25...(14) QD LYS 80 - QB ARG 70 far 0 100 0 - 3.7-7.8 QB LEU 84 - QB ARG 70 far 0 97 0 - 4.1-6.7 QE MET 83 - QB ARG 70 far 0 63 0 - 4.1-5.6 HG3 ARG 123 - HB2 GLU 353 far 0 85 0 - 4.9-20.1 QD LYS 80 - QB ARG 370 far 0 100 0 - 5.7-18.1 QD LYS 80 - HB2 GLU 353 far 0 86 0 - 6.1-29.0 QB LEU 84 - HB2 GLU 353 far 0 82 0 - 7.6-25.1 HB2 LEU 62 - HB2 GLU 353 far 0 85 0 - 7.8-18.5 HB2 LEU 45 - QB ARG 370 far 0 97 0 - 8.1-30.6 HG3 ARG 123 - HB2 GLU 53 far 0 85 0 - 8.4-14.8 HB2 LEU 86 - QB ARG 370 far 0 85 0 - 8.7-26.5 HG2 ARG 70 - HB2 GLU 353 far 0 87 0 - 8.9-32.3 HB2 LEU 62 - HB2 GLU 53 far 0 85 0 - 9.4-15.3 HB2 LEU 86 - QB ARG 70 far 0 85 0 - 9.7-12.3 HG2 ARG 78 - QB ARG 70 far 0 76 0 - 9.8-12.1 Violated in 1 structures by 0.00 A. Peak 2582 from c13no.peaks (1.30, 1.98, 30.39 ppm; 4.95 A increased from 4.17 A): 2 out of 8 assignments used, quality = 0.82: QG2 THR 56 + HB2 GLU 53 OK 69 77 90 100 1.8-5.8 2081/1.8=91, 2078/2.5=88...(11) ?HB3 LEU 73 + QB ARG 70 OK 41 88 98 47 4.2-5.3 998/995=23, 1905/2.5=15...(4) QG2 THR 56 - HB2 GLU 353 far 2 77 3 - 5.5-11.3 HG3 GLN 91 - HB2 GLU 353 far 0 70 0 - 6.2-21.6 QG2 THR 56 - QB ARG 370 far 0 93 0 - 7.9-20.1 HG3 GLN 91 - QB ARG 370 far 0 87 0 - 7.9-22.0 HB3 LEU 62 - HB2 GLU 353 far 0 72 0 - 8.1-20.2 HG3 GLN 91 - QB ARG 70 far 0 87 0 - 9.9-12.8 Violated in 0 structures by 0.00 A. Peak 2583 from c13no.peaks (3.17, 1.98, 30.39 ppm; 3.77 A): 2 out of 6 assignments used, quality = 1.00: HD3 ARG 70 + QB ARG 70 OK 100 100 100 100 2.4-3.4 3.2=100 HD3 PRO 75 + QB ARG 70 OK 97 97 100 100 1.7-3.8 2688/2.5=55, 1010=47...(17) QD ARG 74 - QB ARG 70 poor 11 65 33 50 2.3-6.6 ~2655=32, 5.1/995=27 HD2 ARG 44 - QB ARG 370 far 0 92 0 - 6.2-26.0 HD3 ARG 70 - HB2 GLU 353 far 0 86 0 - 7.4-30.2 HD2 ARG 44 - QB ARG 70 far 0 92 0 - 9.4-11.8 Violated in 0 structures by 0.00 A. Peak 2584 from c13no.peaks (3.23, 1.98, 30.39 ppm; 3.58 A): 1 out of 10 assignments used, quality = 1.00: HD2 ARG 70 + QB ARG 70 OK 100 100 100 100 1.9-2.6 3.2=100 HB2 PHE 50 - HB2 GLU 353 far 0 46 0 - 4.6-20.2 HD3 PRO 97 - HB2 GLU 53 far 0 85 0 - 4.9-11.4 HA LEU 73 - QB ARG 70 far 0 100 0 - 6.4-6.8 QD ARG 46 - QB ARG 70 far 0 73 0 - 6.5-11.2 HD2 ARG 70 - HB2 GLU 353 far 0 87 0 - 7.6-29.8 HD3 PRO 97 - HB2 GLU 353 far 0 85 0 - 7.6-16.4 QD ARG 124 - HB2 GLU 353 far 0 83 0 - 8.0-24.2 HB2 PHE 50 - QB ARG 70 far 0 60 0 - 9.8-13.1 HB2 PHE 50 - HB2 GLU 53 far 0 46 0 - 9.9-12.5 Violated in 0 structures by 0.00 A. Peak 2585 from c13no.peaks (3.17, 1.75, 28.60 ppm; 3.67 A): 2 out of 4 assignments used, quality = 0.94: HD3 PRO 75 + HG2 ARG 70 OK 76 76 100 99 2.1-3.4 2678/1.8=50, ~2682=41...(14) HD3 ARG 70 + HG2 ARG 70 OK 74 74 100 100 2.3-3.0 3.0=100 QD ARG 74 - HG2 ARG 70 far 1 54 3 - 3.7-7.3 HD2 ARG 44 - HG2 ARG 370 far 0 73 0 - 5.1-27.6 Violated in 0 structures by 0.00 A. Peak 2586 from c13no.peaks (3.23, 1.75, 28.60 ppm; 3.81 A): 1 out of 3 assignments used, quality = 0.75: HD2 ARG 70 + HG2 ARG 70 OK 75 75 100 100 2.4-3.0 3.0=100 HA LEU 73 - HG2 ARG 70 far 0 78 0 - 7.0-8.5 QD ARG 46 - HG2 ARG 70 far 0 59 0 - 8.9-14.3 Violated in 0 structures by 0.00 A. Peak 2587 from c13no.peaks (3.17, 1.53, 28.98 ppm; 3.57 A): 2 out of 4 assignments used, quality = 0.98: HD3 PRO 75 + HG3 ARG 70 OK 88 89 100 99 1.4-3.1 1.8/2682=54, 2678=51...(16) HD3 ARG 70 + HG3 ARG 70 OK 86 86 100 100 2.2-3.0 3.0=100 QD ARG 74 - HG3 ARG 70 far 2 65 3 - 4.1-7.0 HD2 ARG 44 - HG3 ARG 370 far 0 85 0 - 6.1-28.7 Violated in 0 structures by 0.00 A. Peak 2588 from c13no.peaks (3.23, 1.53, 28.98 ppm; 3.46 A): 1 out of 3 assignments used, quality = 0.90: HD2 ARG 70 + HG3 ARG 70 OK 90 90 100 100 2.4-3.0 3.0=100 HA LEU 73 - HG3 ARG 70 far 0 89 0 - 6.5-7.8 QD ARG 46 - HG3 ARG 70 far 0 60 0 - 9.3-14.2 Violated in 0 structures by 0.00 A. Peak 2589 from c13no.peaks (3.62, 1.53, 28.98 ppm; 4.15 A): 1 out of 1 assignment used, quality = 0.90: HA ARG 70 + HG3 ARG 70 OK 90 90 100 100 2.0-3.4 3.9=100 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 9 assignments used, quality = 1.00: HD2 PRO 75 + HD3 ARG 70 OK 100 100 100 100 4.3-5.0 2682/3.0=78, 2592/1.8=74...(14) HA GLN 71 - HD3 ARG 70 far 13 89 15 - 2.9-7.7 HA GLN 91 - HD3 ARG 370 far 0 68 0 - 6.0-23.7 HB3 SER 79 - HD3 ARG 70 far 0 100 0 - 8.4-13.1 HA ARG 46 - HD3 ARG 370 far 0 92 0 - 9.1-32.9 HB3 SER 111 - HD3 ARG 70 far 0 100 0 - 9.2-17.6 HA PHE 92 - HD3 ARG 370 far 0 100 0 - 9.3-21.2 HB3 SER 111 - HD3 ARG 370 far 0 100 0 - 9.5-24.3 HB3 SER 79 - HD3 ARG 370 far 0 100 0 - 9.6-24.6 Violated in 2 structures by 0.01 A. Peak 2591 from c13no.peaks (4.21, 3.16, 43.16 ppm; 4.60 A): 1 out of 6 assignments used, quality = 0.99: HA GLU 67 + HD3 ARG 70 OK 99 100 100 99 2.0-4.0 2593/1.8=85, 2.9/2602=50...(7) HA GLU 53 - HD3 ARG 370 far 0 83 0 - 7.7-28.5 HA GLU 76 - HD3 ARG 70 far 0 83 0 - 8.3-10.0 HA LEU 86 - HD3 ARG 370 far 0 76 0 - 8.9-25.5 HA GLU 60 - HD3 ARG 370 far 0 97 0 - 9.7-23.0 HA GLU 67 - HD3 ARG 370 far 0 100 0 - 9.8-24.8 Violated in 0 structures by 0.00 A. Peak 2592 from c13no.peaks (4.00, 3.23, 43.16 ppm; 5.16 A increased from 4.59 A): 1 out of 5 assignments used, quality = 1.00: HD2 PRO 75 + HD2 ARG 70 OK 100 100 100 100 4.6-5.1 2590/1.8=86, 2682/3.0=83...(15) HA GLN 71 - HD2 ARG 70 far 12 81 15 - 3.1-6.8 HB3 SER 79 - HD2 ARG 70 far 0 100 0 - 9.3-12.6 HB3 SER 111 - HD2 ARG 370 far 0 99 0 - 9.5-25.2 HB3 SER 79 - HD2 ARG 370 far 0 100 0 - 9.6-25.0 Violated in 0 structures by 0.00 A. Peak 2593 from c13no.peaks (4.22, 3.23, 43.16 ppm; 4.31 A): 1 out of 4 assignments used, quality = 0.97: HA GLU 67 + HD2 ARG 70 OK 97 100 100 98 1.8-4.3 2591/1.8=70, 2.9/2601=50...(7) HA GLU 53 - HD2 ARG 370 far 0 90 0 - 8.0-28.7 HA GLU 76 - HD2 ARG 70 far 0 73 0 - 9.5-10.4 HA LEU 86 - HD2 ARG 370 far 0 65 0 - 10.0-26.8 Violated in 1 structures by 0.00 A. Peak 2594 from c13no.peaks (4.00, 1.53, 28.98 ppm; 4.55 A): 1 out of 3 assignments used, quality = 0.89: HD2 PRO 75 + HG3 ARG 70 OK 89 89 100 100 2.1-2.9 2682=100, 1.8/2678=75...(16) HA GLN 71 - HG3 ARG 70 far 8 56 15 - 3.1-6.5 HB3 SER 79 - HG3 ARG 70 far 0 87 0 - 8.5-11.5 Violated in 0 structures by 0.00 A. Peak 2596 from c13no.peaks (4.22, 1.53, 28.98 ppm; 5.50 A increased from 4.93 A): 1 out of 4 assignments used, quality = 0.89: HA GLU 67 + HG3 ARG 70 OK 89 89 100 100 4.1-5.5 2593/3.0=88, 2591/3.0=84...(7) HA GLU 76 - HG3 ARG 70 far 0 60 0 - 6.7-8.0 HA LEU 86 - HG3 ARG 370 far 0 53 0 - 9.0-26.8 HA GLU 53 - HG3 ARG 370 far 0 77 0 - 9.7-30.7 Violated in 4 structures by 0.03 A. Peak 2597 from c13no.peaks (7.96, 3.16, 43.16 ppm; 5.02 A): 1 out of 2 assignments used, quality = 1.00: H ARG 70 + HD3 ARG 70 OK 100 100 100 100 1.9-3.9 989/3.2=92, 2599/1.8=84...(15) H LEU 73 - HD3 ARG 70 far 2 60 3 - 5.6-7.1 Violated in 0 structures by 0.00 A. Peak 2598 from c13no.peaks (8.65, 3.16, 43.16 ppm; 5.41 A): 0 out of 4 assignments used, quality = 0.00: H ARG 66 - HD3 ARG 70 poor 13 68 35 55 5.2-8.3 210/2602=55 HE ARG 44 - HD3 ARG 370 far 9 89 10 - 5.2-32.1 H LEU 65 - HD3 ARG 70 far 0 81 0 - 7.8-9.9 H LEU 65 - HD3 ARG 370 far 0 81 0 - 9.3-23.3 Violated in 17 structures by 0.79 A. Peak 2599 from c13no.peaks (7.97, 3.23, 43.16 ppm; 4.80 A): 1 out of 2 assignments used, quality = 0.99: H ARG 70 + HD2 ARG 70 OK 99 99 100 100 1.7-3.7 989/3.2=88, 3.0/214=77...(14) H LEU 73 - HD2 ARG 70 far 6 76 8 - 4.7-6.9 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 4 assignments used, quality = 0.00: HE ARG 44 - HD2 ARG 370 far 11 89 13 - 5.1-30.5 H ARG 66 - HD2 ARG 70 far 10 68 15 - 5.6-7.9 H LEU 65 - HD2 ARG 70 far 0 81 0 - 7.8-9.5 H LEU 65 - HD2 ARG 370 far 0 81 0 - 9.9-21.9 Violated in 20 structures by 0.87 A. Peak 2601 from c13no.peaks (7.38, 3.23, 43.16 ppm; 5.04 A increased from 4.74 A): 1 out of 7 assignments used, quality = 0.92: H GLU 67 + HD2 ARG 70 OK 92 100 93 99 3.6-5.8 2.9/2593=80, 2602/1.8=70...(8) HH2 TRP 72 - HD2 ARG 370 far 0 95 0 - 6.4-24.6 QE PHE 47 - HD2 ARG 370 far 0 90 0 - 6.5-20.5 QE PHE 47 - HD2 ARG 70 far 0 90 0 - 6.5-8.7 HZ2 TRP 72 - HD2 ARG 370 far 0 83 0 - 7.6-26.7 HZ2 TRP 72 - HD2 ARG 70 far 0 83 0 - 9.5-12.3 HH2 TRP 72 - HD2 ARG 70 far 0 95 0 - 9.6-12.3 Violated in 3 structures by 0.08 A. Peak 2602 from c13no.peaks (7.38, 3.16, 43.16 ppm; 5.50 A increased from 5.08 A): 1 out of 6 assignments used, quality = 0.95: H GLU 67 + HD3 ARG 70 OK 95 100 95 100 4.1-6.1 2601/1.8=91, 2.9/2591=85...(9) QE PHE 47 - HD3 ARG 370 far 5 90 5 - 5.4-21.8 HH2 TRP 72 - HD3 ARG 370 far 2 95 3 - 5.8-26.2 QE PHE 47 - HD3 ARG 70 far 0 90 0 - 6.6-8.9 HZ2 TRP 72 - HD3 ARG 370 far 0 83 0 - 7.3-27.4 H GLU 67 - HD3 ARG 370 far 0 100 0 - 9.3-23.5 Violated in 3 structures by 0.08 A. Peak 2603 from c13no.peaks (7.96, 1.53, 28.98 ppm; 4.68 A): 2 out of 2 assignments used, quality = 0.93: H ARG 70 + HG3 ARG 70 OK 90 90 100 100 2.5-4.3 4.6=100 H LEU 73 + HG3 ARG 70 OK 26 49 68 79 4.8-6.0 4.6/997=51, 319/3.9=35...(5) Violated in 0 structures by 0.00 A. Peak 2604 from c13no.peaks (8.34, 1.53, 28.98 ppm; 4.94 A): 1 out of 2 assignments used, quality = 0.87: H ARG 74 + HG3 ARG 70 OK 87 87 100 100 3.1-4.4 995/2.5=87, 997=81...(12) H ARG 48 - HG3 ARG 370 far 0 51 0 - 8.4-29.1 Violated in 0 structures by 0.00 A. Peak 2605 from c13no.peaks (8.34, 3.16, 43.16 ppm; 5.50 A increased from 5.01 A): 1 out of 2 assignments used, quality = 0.91: H ARG 74 + HD3 ARG 70 OK 91 99 93 100 5.1-6.2 997/3.0=88, 995/3.2=88...(7) H ARG 48 - HD3 ARG 370 far 2 63 3 - 6.0-29.1 Violated in 12 structures by 0.15 A. Peak 2606 from c13no.peaks (8.35, 3.23, 43.16 ppm; 5.50 A increased from 5.26 A): 1 out of 2 assignments used, quality = 0.97: H ARG 74 + HD2 ARG 70 OK 97 100 98 100 3.6-6.1 997/3.0=90, 995/3.2=89...(7) H ARG 48 - HD2 ARG 370 far 0 89 0 - 7.0-27.5 Violated in 17 structures by 0.18 A. Peak 2607 from c13no.peaks (7.96, 1.75, 28.60 ppm; 4.54 A increased from 4.27 A): 1 out of 2 assignments used, quality = 0.77: H ARG 70 + HG2 ARG 70 OK 77 77 100 100 2.2-4.6 4.6=97, 989/2.5=93...(11) H GLU 41 - HG2 ARG 370 far 0 77 0 - 9.1-33.6 Violated in 2 structures by 0.00 A. Peak 2608 from c13no.peaks (8.35, 1.75, 28.60 ppm; 5.19 A increased from 4.89 A): 1 out of 2 assignments used, quality = 0.78: H ARG 74 + HG2 ARG 70 OK 78 78 100 100 3.6-5.1 995/2.5=92, 997/1.8=91...(7) H ARG 48 - HG2 ARG 370 far 0 58 0 - 7.7-28.5 Violated in 0 structures by 0.00 A. Peak 2609 from c13no.peaks (7.96, 3.62, 60.59 ppm; 3.70 A): 1 out of 1 assignment used, quality = 1.00: H ARG 70 + HA ARG 70 OK 100 100 100 100 2.7-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 2610 from c13no.peaks (8.35, 3.62, 60.59 ppm; 3.88 A): 1 out of 1 assignment used, quality = 1.00: H ARG 74 + HA ARG 70 OK 100 100 100 100 1.4-2.5 314=100, 995/2.5=61...(14) Violated in 0 structures by 0.00 A. Peak 2611 from c13no.peaks (2.14, 2.71, 34.75 ppm; 3.10 A): 1 out of 6 assignments used, quality = 1.00: QB GLN 71 + HG2 GLN 71 OK 100 100 100 100 2.1-2.4 2.5=100 HB2 LEU 68 - HG2 GLN 71 far 4 83 5 - 3.2-5.7 QB GLU 67 - HG2 GLN 71 far 0 81 0 - 4.9-6.2 QB GLU 85 - HG2 GLN 371 far 0 83 0 - 8.0-23.0 HB3 GLN 64 - HG2 GLN 71 far 0 100 0 - 8.5-10.0 QG GLU 53 - HG2 GLN 371 far 0 97 0 - 9.2-26.9 Violated in 0 structures by 0.00 A. Peak 2612 from c13no.peaks (2.45, 2.14, 28.91 ppm; 2.98 A): 2 out of 12 assignments used, quality = 1.00: HG3 GLN 71 + QB GLN 71 OK 100 100 100 100 2.1-2.5 2.5=100 HG3 GLN 64 + HB3 GLN 64 OK 49 49 100 99 2.2-2.9 3.0=98, 908/910=23...(7) QG GLN 82 - QB GLN 371 far 0 99 0 - 5.8-25.3 HG2 GLU 113 - HB3 GLN 364 far 0 83 0 - 6.5-18.9 HG3 GLN 59 - HB3 GLN 364 far 0 90 0 - 6.6-15.4 HG3 GLN 64 - HB3 GLN 364 far 0 49 0 - 6.7-20.5 QG GLN 82 - HB3 GLN 364 far 0 87 0 - 7.4-23.4 HG2 GLU 113 - HB3 GLN 64 far 0 83 0 - 8.0-16.0 QB GLU 90 - HB3 GLN 364 far 0 74 0 - 8.4-20.2 HG3 GLN 71 - HB3 GLN 64 far 0 90 0 - 8.5-11.4 HG3 GLN 59 - HB3 GLN 64 far 0 90 0 - 9.4-13.7 QG GLN 107 - HB3 GLN 364 far 0 79 0 - 9.7-24.6 Violated in 0 structures by 0.00 A. Peak 2613 from c13no.peaks (2.71, 2.45, 34.75 ppm; 2.68 A): 1 out of 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 - QG GLN 382 far 0 99 0 - 6.0-26.2 HA ARG 44 - HG3 GLN 71 far 0 83 0 - 6.6-9.3 QB PRO 40 - HG3 GLN 71 far 0 76 0 - 7.2-8.6 QB PRO 40 - QG GLN 382 far 0 75 0 - 9.0-27.8 HA ARG 44 - QG GLN 382 far 0 82 0 - 9.1-30.3 HG2 GLN 64 - QG GLN 382 far 0 94 0 - 9.2-22.6 QB PRO 40 - QG GLN 82 far 0 75 0 - 9.6-13.1 Violated in 0 structures by 0.00 A. Peak 2614 from c13no.peaks (1.56, 2.71, 34.75 ppm; 4.52 A): 0 out of 4 assignments used, quality = 0.00: QG ARG 74 - HG2 GLN 71 far 2 63 3 - 5.1-6.4 QB ALA 63 - HG2 GLN 71 far 0 98 0 - 9.2-11.4 QB ALA 63 - HG2 GLN 371 far 0 98 0 - 9.8-18.5 Violated in 20 structures by 1.21 A. Peak 2616 from c13no.peaks (1.56, 2.45, 34.75 ppm; 4.18 A): 0 out of 7 assignments used, quality = 0.00: QG ARG 74 - HG3 GLN 71 far 0 63 0 - 5.0-6.9 QG ARG 74 - QG GLN 82 far 0 62 0 - 9.1-11.5 HB2 LEU 96 - QG GLN 382 far 0 93 0 - 9.6-28.9 QB ALA 63 - HG3 GLN 71 far 0 98 0 - 9.7-12.0 QG ARG 74 - QG GLN 382 far 0 62 0 - 9.8-23.3 Violated in 20 structures by 1.15 A. Peak 2617 from c13no.peaks (0.92, 2.45, 34.75 ppm; 3.55 A): 0 out of 7 assignments used, quality = 0.00: QD1 LEU 93 - QG GLN 382 far 0 96 0 - 5.5-22.6 QG1 VAL 77 - QG GLN 82 far 0 80 0 - 5.9-9.7 QG1 VAL 88 - QG GLN 82 far 0 88 0 - 8.5-9.9 QG1 VAL 88 - HG3 GLN 71 far 0 89 0 - 9.3-11.7 QD1 LEU 118 - QG GLN 382 far 0 98 0 - 9.6-22.8 Violated in 20 structures by 2.82 A. Peak 2618 from c13no.peaks (0.93, 2.71, 34.75 ppm; 5.01 A): 0 out of 2 assignments used, quality = 0.00: QG1 VAL 88 - HG2 GLN 71 far 0 78 0 - 8.0-10.4 Violated in 20 structures by 2.41 A. Peak 2620 from c13no.peaks (4.34, 2.45, 34.75 ppm; 3.76 A): 0 out of 4 assignments used, quality = 0.00: HA PRO 75 - QG GLN 82 far 0 99 0 - 4.8-7.3 HA PRO 75 - HG3 GLN 371 far 0 99 0 - 9.1-28.8 HA ARG 108 - QG GLN 382 far 0 65 0 - 9.7-29.5 HA PRO 75 - QG GLN 382 far 0 99 0 - 9.9-23.3 Violated in 20 structures by 2.69 A. Peak 2621 from c13no.peaks (6.73, 2.71, 34.75 ppm; 4.39 A): 1 out of 1 assignment used, quality = 1.00: HE22 GLN 71 + HG2 GLN 71 OK 100 100 100 100 2.9-3.7 3.5=100 Violated in 0 structures by 0.00 A. Peak 2622 from c13no.peaks (7.35, 2.71, 34.75 ppm; 4.66 A): 1 out of 3 assignments used, quality = 0.99: H TRP 72 + HG2 GLN 71 OK 99 99 100 100 2.9-4.3 2341/2.5=88, 193/271=79...(4) QE PHE 47 - HG2 GLN 71 far 0 90 0 - 6.8-8.6 HZ2 TRP 72 - HG2 GLN 71 far 0 96 0 - 10.0-11.7 Violated in 2 structures by 0.05 A. Peak 2623 from c13no.peaks (7.87, 2.71, 34.75 ppm; 3.88 A): 1 out of 4 assignments used, quality = 0.99: HE21 GLN 71 + HG2 GLN 71 OK 99 99 100 100 2.1-2.9 3.5=100 H ALA 43 - HG2 GLN 71 far 0 96 0 - 5.3-7.2 H ALA 42 - HG2 GLN 71 far 0 100 0 - 7.7-10.0 H GLN 82 - HG2 GLN 371 far 0 81 0 - 7.7-26.8 Violated in 0 structures by 0.00 A. Peak 2624 from c13no.peaks (8.32, 2.71, 34.75 ppm; 3.64 A): 1 out of 1 assignment used, quality = 0.98: H GLN 71 + HG2 GLN 71 OK 98 98 100 100 1.6-2.1 271=97, 272/1.8=73...(10) Violated in 0 structures by 0.00 A. Peak 2625 from c13no.peaks (6.73, 2.45, 34.75 ppm; 4.34 A): 1 out of 3 assignments used, quality = 1.00: HE22 GLN 71 + HG3 GLN 71 OK 100 100 100 100 2.2-3.8 3.5=100 HE22 GLN 71 - QG GLN 382 far 2 100 3 - 2.7-27.2 HE22 GLN 101 - QG GLN 382 far 0 95 0 - 7.9-31.1 Violated in 0 structures by 0.00 A. Peak 2626 from c13no.peaks (7.35, 2.45, 34.75 ppm; 5.02 A increased from 4.46 A): 1 out of 6 assignments used, quality = 0.99: H TRP 72 + HG3 GLN 71 OK 99 99 100 100 3.5-5.1 2341/2.5=94, 2622/1.8=88...(4) QE PHE 47 - HG3 GLN 71 far 0 90 0 - 6.8-9.4 HZ2 TRP 72 - QG GLN 382 far 0 95 0 - 7.2-28.9 HZ2 TRP 72 - QG GLN 82 far 0 95 0 - 7.7-11.3 H TRP 72 - QG GLN 382 far 0 99 0 - 9.1-27.2 H ARG 103 - QG GLN 382 far 0 100 0 - 9.2-31.9 Violated in 1 structures by 0.00 A. Peak 2627 from c13no.peaks (7.88, 2.45, 34.75 ppm; 3.71 A): 2 out of 11 assignments used, quality = 0.98: HE21 GLN 71 + HG3 GLN 71 OK 95 95 100 100 2.3-3.0 3.5=100 H GLN 82 + QG GLN 82 OK 60 65 100 93 1.9-3.7 4.2=71, 3.0/305=47...(5) HE21 GLN 71 - QG GLN 382 far 2 94 3 - 4.2-26.1 H GLU 85 - QG GLN 82 far 0 100 0 - 4.5-6.2 H ALA 43 - HG3 GLN 71 far 0 87 0 - 4.7-7.9 H ALA 43 - QG GLN 382 far 0 86 0 - 6.2-32.0 H GLN 82 - HG3 GLN 371 far 0 65 0 - 6.2-27.2 H ALA 42 - HG3 GLN 71 far 0 100 0 - 7.0-10.4 H ALA 42 - QG GLN 382 far 0 100 0 - 7.1-34.3 H GLN 82 - QG GLN 382 far 0 65 0 - 8.3-22.3 H GLU 85 - HG3 GLN 371 far 0 100 0 - 8.9-26.0 Violated in 0 structures by 0.00 A. Peak 2628 from c13no.peaks (8.32, 2.45, 34.75 ppm; 3.72 A): 1 out of 4 assignments used, quality = 0.92: H GLN 71 + HG3 GLN 71 OK 92 92 100 100 1.3-3.2 272=87, 271/1.8=76...(7) H ARG 74 - HG3 GLN 71 far 0 65 0 - 5.6-7.5 H GLN 71 - QG GLN 382 far 0 91 0 - 7.8-25.8 H ARG 74 - QG GLN 82 far 0 65 0 - 8.1-10.7 Violated in 0 structures by 0.00 A. Peak 2629 from c13no.peaks (8.32, 2.14, 28.91 ppm; 3.70 A): 1 out of 4 assignments used, quality = 0.98: H GLN 71 + QB GLN 71 OK 98 98 100 100 2.3-2.9 3.2=100 H TYR 52 - HB3 GLN 64 far 0 67 0 - 6.9-12.1 H TYR 52 - HB3 GLN 364 far 0 67 0 - 7.8-20.1 H GLN 71 - HB3 GLN 64 far 0 87 0 - 9.8-10.9 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 2.7-2.9 3.0=100 H GLN 71 - HA GLN 382 far 0 56 0 - 9.5-27.7 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 3.3-3.5 3.6=100 H GLU 67 - HA GLN 71 far 0 60 0 - 8.7-10.0 H ARG 103 - HA GLN 382 far 0 59 0 - 9.1-32.7 QE PHE 47 - HA GLN 382 far 0 55 0 - 9.3-23.5 QE PHE 47 - HA GLN 71 far 0 97 0 - 9.4-10.6 HZ2 TRP 72 - HA GLN 82 far 0 58 0 - 9.6-10.6 H ILE 100 - HA GLN 382 far 0 59 0 - 9.6-32.8 HZ2 TRP 72 - HA GLN 382 far 0 58 0 - 9.8-30.6 H GLU 67 - HA GLN 382 far 0 29 0 - 9.9-22.7 Violated in 0 structures by 0.00 A. Peak 2632 from c13no.peaks (7.36, 2.14, 28.91 ppm; 3.57 A): 1 out of 8 assignments used, quality = 0.83: H TRP 72 + QB GLN 71 OK 83 85 100 98 2.8-3.4 3.9=76, 193/275=51...(7) H GLU 67 - HB3 GLN 64 far 0 63 0 - 4.9-6.3 H GLU 67 - HB3 GLN 364 far 0 63 0 - 5.1-21.2 QE PHE 47 - HB3 GLN 64 far 0 90 0 - 6.0-8.6 QE PHE 47 - QB GLN 71 far 0 100 0 - 7.0-8.9 H GLU 67 - QB GLN 71 far 0 76 0 - 7.3-8.7 QE PHE 47 - HB3 GLN 364 far 0 90 0 - 8.2-18.6 HZ2 TRP 72 - QB GLN 71 far 0 100 0 - 8.8-9.9 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 9 assignments used, quality = 0.99: QB ALA 43 + HB3 TRP 72 OK 99 100 100 99 2.0-3.5 1632/3.0=63, 2635/1.8=61...(11) QG ARG 74 - HB3 TRP 72 far 0 63 0 - 5.3-7.0 QG ARG 48 - HB3 TRP 72 far 0 100 0 - 6.8-10.6 HG LEU 45 - HB3 TRP 72 far 0 100 0 - 8.3-11.1 HG2 LYS 80 - HB3 TRP 372 far 0 99 0 - 8.4-26.2 QG ARG 66 - HB3 TRP 72 far 0 76 0 - 8.9-10.8 QG ARG 66 - HB3 TRP 372 far 0 76 0 - 9.6-20.6 QG ARG 48 - HB3 TRP 372 far 0 100 0 - 10.0-28.9 Violated in 0 structures by 0.00 A. Peak 2634 from c13no.peaks (0.79, 2.76, 28.49 ppm; 5.27 A): 2 out of 3 assignments used, quality = 0.99: HG LEU 73 + HB3 TRP 72 OK 96 100 98 99 3.5-5.8 2636/1.8=79, 1936/750=76...(7) ?HB3 LEU 73 + HB3 TRP 72 OK 62 98 98 65 4.8-5.7 754/750=46, 1003/993=28...(4) QD1 LEU 45 - HB3 TRP 72 far 0 57 0 - 6.7-9.1 Violated in 0 structures by 0.00 A. Peak 2635 from c13no.peaks (1.62, 3.32, 28.49 ppm; 4.72 A): 1 out of 7 assignments used, quality = 0.97: QB ALA 43 + HB2 TRP 72 OK 97 97 100 100 2.0-3.3 2633/1.8=90, 1632/3.0=75...(8) QG ARG 46 - HB2 TRP 72 far 0 63 0 - 6.6-10.3 QG ARG 48 - HB2 TRP 72 far 0 100 0 - 6.8-11.0 HG LEU 45 - HB2 TRP 72 far 0 100 0 - 7.4-10.6 HG2 LYS 80 - HB2 TRP 372 far 0 100 0 - 8.4-28.0 QG ARG 66 - HB2 TRP 372 far 0 63 0 - 9.8-21.9 Violated in 0 structures by 0.00 A. Peak 2636 from c13no.peaks (0.78, 3.32, 28.49 ppm; 5.34 A): 1 out of 2 assignments used, quality = 0.81: HG LEU 73 + HB2 TRP 72 OK 81 99 85 97 4.4-6.9 1936/2646=70...(7) Violated in 2 structures by 0.15 A. Peak 2637 from c13no.peaks (3.13, 2.76, 28.49 ppm; 4.86 A): 1 out of 1 assignment used, quality = 0.97: HA CYS 69 + HB3 TRP 72 OK 97 97 100 100 2.4-3.8 2553=94, 2638/1.8=69...(8) Violated in 0 structures by 0.00 A. Peak 2638 from c13no.peaks (3.13, 3.32, 28.49 ppm; 5.29 A increased from 4.98 A): 1 out of 1 assignment used, quality = 0.90: HA CYS 69 + HB2 TRP 72 OK 90 90 100 100 4.1-5.4 2637/1.8=89, 123/122=76...(6) Violated in 4 structures by 0.02 A. Peak 2639 from c13no.peaks (7.15, 2.76, 28.49 ppm; 4.41 A): 1 out of 1 assignment used, quality = 0.60: HD1 TRP 72 + HB3 TRP 72 OK 60 60 100 100 3.7-3.9 3.9=100 Violated in 0 structures by 0.00 A. Peak 2640 from c13no.peaks (7.35, 2.76, 28.49 ppm; 3.89 A): 1 out of 3 assignments used, quality = 0.99: H TRP 72 + HB3 TRP 72 OK 99 99 100 100 2.3-2.6 228=99, 229/1.8=77...(12) QE PHE 47 - HB3 TRP 72 far 0 89 0 - 6.0-7.4 HZ2 TRP 72 - HB3 TRP 72 far 0 95 0 - 6.1-6.2 Violated in 0 structures by 0.00 A. Peak 2641 from c13no.peaks (8.00, 2.76, 28.49 ppm; 4.24 A): 1 out of 2 assignments used, quality = 0.99: H LEU 73 + HB3 TRP 72 OK 99 99 100 100 2.8-3.6 750=99, 2646/1.8=74...(8) H CYS 49 - HB3 TRP 72 far 0 63 0 - 9.0-10.7 Violated in 0 structures by 0.00 A. Peak 2642 from c13no.peaks (8.34, 2.76, 28.49 ppm; 5.25 A): 2 out of 2 assignments used, quality = 0.97: H ARG 74 + HB3 TRP 72 OK 94 95 100 99 5.0-5.4 289/750=82, 993=82...(5) H GLN 71 + HB3 TRP 72 OK 50 60 100 84 4.3-4.8 4.6/228=73, ~2925=39 Violated in 0 structures by 0.00 A. Peak 2643 from c13no.peaks (8.40, 2.76, 28.49 ppm; 5.50 A): 1 out of 2 assignments used, quality = 0.58: H ARG 44 + HB3 TRP 72 OK 58 63 100 92 3.2-4.5 3.6/2633=83, 703=25...(8) H ARG 48 - HB3 TRP 72 far 0 63 0 - 6.8-8.4 Violated in 0 structures by 0.00 A. Peak 2644 from c13no.peaks (7.15, 3.32, 28.49 ppm; 4.47 A): 1 out of 1 assignment used, quality = 0.60: HD1 TRP 72 + HB2 TRP 72 OK 60 60 100 100 3.1-3.4 3.9=100 Violated in 0 structures by 0.00 A. Peak 2645 from c13no.peaks (7.35, 3.32, 28.49 ppm; 4.01 A): 1 out of 3 assignments used, quality = 0.99: H TRP 72 + HB2 TRP 72 OK 99 99 100 100 3.4-3.7 229=99, 228/1.8=88...(7) HZ2 TRP 72 - HB2 TRP 72 far 0 95 0 - 6.2-6.4 QE PHE 47 - HB2 TRP 72 far 0 89 0 - 6.9-8.6 Violated in 0 structures by 0.00 A. Peak 2646 from c13no.peaks (8.00, 3.32, 28.49 ppm; 4.35 A): 1 out of 2 assignments used, quality = 0.99: H LEU 73 + HB2 TRP 72 OK 99 99 100 100 4.0-4.3 4.5=91, 750/1.8=89...(6) H CYS 49 - HB2 TRP 72 far 0 63 0 - 9.3-11.6 Violated in 0 structures by 0.00 A. Peak 2647 from c13no.peaks (8.34, 3.32, 28.49 ppm; 5.50 A increased from 5.23 A): 0 out of 2 assignments used, quality = 0.00: H ARG 74 - HB2 TRP 72 poor 20 98 20 - 5.9-6.3 H ARG 48 - HB2 TRP 72 far 0 60 0 - 7.2-9.3 Violated in 20 structures by 0.48 A. Peak 2648 from c13no.peaks (1.77, 3.23, 57.48 ppm; 4.72 A): 1 out of 7 assignments used, quality = 1.00: QE MET 83 + HA LEU 73 OK 100 100 100 100 3.4-4.0 8122/2.9=95...(16) HB3 ARG 74 - HA LEU 73 far 0 71 0 - 5.4-6.0 QB LEU 84 - HA LEU 73 far 0 89 0 - 6.9-8.3 HG2 ARG 78 - HA LEU 73 far 0 100 0 - 7.0-9.0 HG2 ARG 70 - HA LEU 73 far 0 63 0 - 7.0-8.5 HB2 LEU 86 - HA LEU 73 far 0 99 0 - 7.3-9.3 HB3 GLU 41 - HA LEU 73 far 0 76 0 - 10.0-11.9 Violated in 0 structures by 0.00 A. Peak 2649 from c13no.peaks (0.97, 3.23, 57.48 ppm; 4.14 A): 1 out of 3 assignments used, quality = 1.00: ?HB3 LEU 73 + HA LEU 73 OK 100 100 100 100 3.0-3.0 1899=96, 753/3.0=91...(8) QD2 LEU 87 - HA LEU 73 far 3 65 5 - 4.6-5.5 QD2 LEU 68 - HA LEU 73 far 0 100 0 - 7.3-10.7 Violated in 0 structures by 0.00 A. Peak 2650 from c13no.peaks (0.68, 3.23, 57.48 ppm; 3.95 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 86 - HA LEU 73 far 2 92 3 - 4.5-7.3 Violated in 0 structures by 0.00 A. Peak 2651 from c13no.peaks (4.14, 1.80, 29.25 ppm; 3.86 A): 1 out of 2 assignments used, quality = 0.99: HA ARG 74 + HB3 ARG 74 OK 99 99 100 100 2.3-2.8 3.0=100 HA ARG 74 - HB3 GLU 341 far 0 91 0 - 8.4-36.4 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 16 assignments used, quality = 1.00: HA ARG 74 + HB2 ARG 74 OK 100 100 100 100 2.9-3.0 3.0=100 HA PRO 98 - HB3 GLU 413 far 5 38 13 - 3.0-28.1 HA GLN 64 - HB3 GLU 413 far 3 68 5 - 1.7-20.0 HA GLN 64 - HB3 GLU 381 far 0 79 0 - 4.6-21.2 HA ALA 102 - HB3 GLU 381 far 0 86 0 - 4.8-34.9 HD2 PRO 112 - HB3 GLU 81 far 0 86 0 - 5.1-11.2 HA ALA 102 - HB3 GLU 413 far 0 75 0 - 5.1-29.1 HD2 PRO 112 - HB3 GLU 113 far 0 75 0 - 5.3-6.0 HA GLU 99 - HB3 GLU 413 far 0 57 0 - 5.5-28.7 HA PHE 50 - HB3 GLU 381 far 0 82 0 - 5.5-27.7 HA PRO 98 - HB3 GLU 381 far 0 46 0 - 5.6-35.1 HA GLN 64 - HB3 GLU 113 far 0 68 0 - 6.8-17.8 HD2 PRO 112 - HB3 GLU 413 far 0 75 0 - 7.5-16.6 HD2 PRO 112 - HB3 GLU 381 far 0 86 0 - 7.7-20.3 HA GLU 99 - HB3 GLU 381 far 0 67 0 - 9.1-35.3 HA PHE 50 - HB3 GLU 413 far 0 71 0 - 9.3-19.5 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 1 assignment used, quality = 0.99: HA ARG 74 + QD ARG 74 OK 99 99 100 100 1.9-4.2 4.3=100 Violated in 0 structures by 0.00 A. Peak 2654 from c13no.peaks (4.14, 1.59, 27.31 ppm; 3.53 A): 1 out of 5 assignments used, quality = 0.99: HA ARG 74 + QG ARG 74 OK 99 99 100 100 2.1-2.7 3.4=100 HD2 PRO 112 - HG LEU 345 far 0 59 0 - 8.4-29.0 HA GLN 64 - HG LEU 345 far 0 46 0 - 8.7-29.5 HA ARG 74 - HG LEU 345 far 0 58 0 - 9.0-37.0 HA PHE 50 - HG LEU 45 far 0 60 0 - 9.3-12.8 Violated in 0 structures by 0.00 A. Peak 2655 from c13no.peaks (3.65, 1.59, 27.31 ppm; 4.40 A): 1 out of 4 assignments used, quality = 0.45: HA ARG 70 + QG ARG 74 OK 45 57 100 78 3.2-4.5 3.6/286=45, 2610/4.2=31...(5) HA MET 83 - HG LEU 345 far 0 49 0 - 8.2-34.9 HA MET 83 - QG ARG 74 far 0 90 0 - 8.7-9.9 HA ARG 70 - HG LEU 345 far 0 28 0 - 9.5-35.4 Violated in 3 structures by 0.02 A. Peak 2656 from c13no.peaks (3.20, 1.59, 27.31 ppm; 3.01 A): 1 out of 7 assignments used, quality = 1.00: QD ARG 74 + QG ARG 74 OK 100 100 100 100 2.0-2.1 2.1=100 HD3 PRO 75 - QG ARG 74 far 0 85 0 - 3.9-4.9 HD2 ARG 44 - HG LEU 45 far 0 51 0 - 6.2-10.1 HD2 ARG 44 - QG ARG 374 far 0 93 0 - 8.1-29.0 HD2 ARG 44 - QG ARG 74 far 0 93 0 - 8.9-11.6 HD3 PRO 75 - HG LEU 345 far 0 44 0 - 9.2-34.6 QD ARG 74 - HG LEU 345 far 0 60 0 - 9.6-36.5 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 1 57 3 - 3.9-9.0 HB2 LEU 87 - HG LEU 45 far 0 60 0 - 8.7-13.1 HB VAL 88 - HG LEU 345 far 0 60 0 - 8.8-29.0 HG2 GLU 41 - QG ARG 374 far 0 99 0 - 9.3-34.8 HG2 GLU 41 - QG ARG 74 far 0 99 0 - 9.3-13.0 HB2 LEU 87 - QG ARG 74 far 0 100 0 - 9.5-11.6 HB2 LEU 87 - QG ARG 374 far 0 100 0 - 9.8-25.3 Violated in 19 structures by 2.12 A. Peak 2658 from c13no.peaks (2.31, 3.19, 44.13 ppm; 4.50 A): 0 out of 2 assignments used, quality = 0.00: HG2 GLU 41 - QD ARG 74 far 0 100 0 - 8.0-13.0 HB2 LEU 87 - QD ARG 74 far 0 95 0 - 9.7-11.9 Violated in 20 structures by 5.11 A. Peak 2659 from c13no.peaks (1.59, 3.19, 44.13 ppm; 2.88 A): 1 out of 5 assignments used, quality = 1.00: QG ARG 74 + QD ARG 74 OK 100 100 100 100 2.0-2.1 2.1=100 QB ALA 43 - QD ARG 74 far 0 78 0 - 4.8-6.9 QG ARG 66 - QD ARG 74 far 0 100 0 - 9.2-11.9 HG LEU 45 - QD ARG 374 far 0 63 0 - 9.6-36.5 Violated in 0 structures by 0.00 A. Peak 2660 from c13no.peaks (1.80, 1.59, 27.31 ppm; 2.89 A): 1 out of 14 assignments used, quality = 1.00: HB3 ARG 74 + QG ARG 74 OK 100 100 100 100 2.1-2.3 2.5=100 HB3 GLU 41 - HG LEU 45 far 0 58 0 - 4.3-8.3 QE MET 83 - QG ARG 74 far 0 63 0 - 4.4-5.1 QB ARG 48 - HG LEU 45 far 0 44 0 - 5.0-6.7 HG LEU 86 - HG LEU 345 far 0 59 0 - 7.0-34.6 HG LEU 84 - QG ARG 74 far 0 89 0 - 7.3-8.2 HB3 GLU 41 - QG ARG 374 far 0 99 0 - 7.6-34.8 HG LEU 87 - QG ARG 74 far 0 99 0 - 8.5-10.5 HG LEU 87 - HG LEU 45 far 0 58 0 - 9.1-14.2 QB ARG 48 - QG ARG 374 far 0 85 0 - 9.2-26.9 HG LEU 86 - QG ARG 74 far 0 100 0 - 9.2-13.2 HG3 PRO 112 - HG LEU 345 far 0 43 0 - 9.4-26.9 HB3 GLU 41 - QG ARG 74 far 0 99 0 - 9.7-13.4 HG LEU 87 - HG LEU 345 far 0 58 0 - 9.9-32.4 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 5 assignments used, quality = 1.00: HB2 ARG 74 + QG ARG 74 OK 100 100 100 100 2.2-2.5 2.5=100 QB ARG 46 - HG LEU 45 far 6 60 10 - 3.2-6.7 HB3 GLU 81 - HG LEU 345 far 0 47 0 - 7.2-34.5 QB ARG 46 - QG ARG 74 far 0 100 0 - 9.4-11.4 HB3 GLU 113 - HG LEU 345 far 0 59 0 - 10.0-27.5 Violated in 0 structures by 0.00 A. Peak 2662 from c13no.peaks (3.20, 1.80, 29.25 ppm; 3.71 A): 1 out of 9 assignments used, quality = 0.99: QD ARG 74 + HB3 ARG 74 OK 99 99 100 100 2.3-3.3 3.2=100 HD3 PRO 75 - HB3 ARG 74 far 2 73 3 - 4.2-4.9 HD2 ARG 44 - HB3 GLU 41 far 0 74 0 - 4.5-7.8 HD2 ARG 70 - HB3 ARG 74 far 0 68 0 - 6.6-8.6 HD2 ARG 70 - HB3 GLU 341 far 0 58 0 - 8.4-34.3 HD3 PRO 75 - HB3 GLU 341 far 0 63 0 - 8.7-34.0 HD2 ARG 44 - HB3 ARG 374 far 0 85 0 - 9.3-32.7 QD ARG 74 - HB3 GLU 41 far 0 91 0 - 9.4-13.0 QD ARG 74 - HB3 GLU 341 far 0 91 0 - 9.7-36.1 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 17 assignments used, quality = 0.96: QD ARG 74 + HB2 ARG 74 OK 96 96 100 100 1.9-3.3 3.2=100 HA LEU 73 - HB2 ARG 74 lone 10 63 85 19 4.1-4.7 ~2669=19 HD3 PRO 75 - HB2 ARG 74 far 0 60 0 - 4.9-5.1 HD2 ARG 70 - HB3 GLU 413 far 0 54 0 - 5.0-22.3 HD3 PRO 97 - HB3 GLU 413 far 0 38 0 - 5.1-21.9 HD2 ARG 70 - HB2 ARG 74 far 0 81 0 - 6.4-8.7 HD2 ARG 70 - HB3 GLU 381 far 0 63 0 - 7.3-22.2 HD3 PRO 75 - HB3 GLU 413 far 0 38 0 - 8.3-23.7 HD2 ARG 70 - HB3 GLU 113 far 0 54 0 - 8.4-19.7 HD2 ARG 44 - HB3 GLU 413 far 0 48 0 - 8.5-27.4 HD3 PRO 97 - HB3 GLU 381 far 0 46 0 - 8.9-29.4 HD2 ARG 44 - HB3 GLU 381 far 0 57 0 - 9.0-33.0 HD3 PRO 75 - HB3 GLU 81 far 0 46 0 - 9.2-11.0 QD ARG 124 - HB3 GLU 413 far 0 65 0 - 9.3-26.2 HD3 PRO 75 - HB3 GLU 381 far 0 46 0 - 9.3-23.9 HD2 ARG 70 - HB3 GLU 81 far 0 63 0 - 9.4-13.0 HD2 ARG 44 - HB2 ARG 74 far 0 73 0 - 9.9-12.8 Violated in 0 structures by 0.00 A. Peak 2664 from c13no.peaks (1.59, 1.92, 29.25 ppm; 3.17 A): 1 out of 15 assignments used, quality = 1.00: QG ARG 74 + HB2 ARG 74 OK 100 100 100 100 2.2-2.5 2.5=100 QG ARG 66 - HB3 GLU 413 far 9 75 13 - 1.7-15.4 QG ARG 66 - HB3 GLU 113 far 9 75 13 - 3.5-13.6 HG12 ILE 100 - HB3 GLU 413 far 2 70 3 - 1.7-22.5 QB ALA 43 - HB3 GLU 381 far 2 61 3 - 3.7-25.5 QB ALA 95 - HB3 GLU 413 far 0 46 0 - 4.6-16.4 QB ALA 43 - HB2 ARG 74 far 0 78 0 - 6.4-8.7 QG ARG 66 - HB3 GLU 381 far 0 85 0 - 6.8-16.4 HG LEU 45 - HB3 GLU 381 far 0 48 0 - 7.2-34.5 HB3 LEU 122 - HB3 GLU 413 far 0 59 0 - 7.2-25.5 QG ARG 66 - HB3 GLU 81 far 0 85 0 - 7.2-9.5 QB ALA 95 - HB3 GLU 381 far 0 55 0 - 9.0-22.2 HG LEU 45 - HB3 GLU 413 far 0 40 0 - 10.0-27.5 Violated in 0 structures by 0.00 A. Peak 2665 from c13no.peaks (1.59, 1.80, 29.25 ppm; 3.02 A): 1 out of 7 assignments used, quality = 1.00: QG ARG 74 + HB3 ARG 74 OK 100 100 100 100 2.1-2.3 2.5=100 HG LEU 45 - HB3 GLU 41 far 0 54 0 - 4.3-8.3 QB ALA 43 - HB3 GLU 41 far 0 68 0 - 6.5-7.1 QG ARG 74 - HB3 GLU 341 far 0 93 0 - 7.6-34.8 QB ALA 43 - HB3 ARG 74 far 0 78 0 - 7.8-8.9 QG ARG 74 - HB3 GLU 41 far 0 93 0 - 9.7-13.4 Violated in 0 structures by 0.00 A. Peak 2666 from c13no.peaks (1.92, 1.80, 29.25 ppm; 2.71 A): 1 out of 2 assignments used, quality = 1.00: HB2 ARG 74 + HB3 ARG 74 OK 100 100 100 100 1.8-1.8 1.8=100 QB ARG 46 - HB3 GLU 41 far 0 93 0 - 8.1-9.4 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 30 assignments used, quality = 1.00: HB3 ARG 74 + HB2 ARG 74 OK 100 100 100 100 1.8-1.8 1.8=100 QE MET 83 - HB2 ARG 74 far 0 63 0 - 3.6-4.5 QB ARG 48 - HB3 GLU 413 far 0 57 0 - 3.8-23.0 HG LEU 86 - HB3 GLU 381 far 0 85 0 - 4.0-26.9 HB ILE 100 - HB3 GLU 413 far 0 67 0 - 4.1-23.0 HG3 PRO 112 - HB3 GLU 113 far 0 56 0 - 4.8-6.9 HG LEU 84 - HB3 GLU 81 far 0 71 0 - 5.8-8.8 QE MET 83 - HB3 GLU 81 far 0 48 0 - 6.3-8.1 HG LEU 84 - HB3 GLU 413 far 0 61 0 - 6.5-20.1 HG3 PRO 112 - HB3 GLU 413 far 0 56 0 - 7.0-14.4 HG LEU 84 - HB3 GLU 113 far 0 61 0 - 7.1-16.8 HG3 PRO 112 - HB3 GLU 381 far 0 65 0 - 7.2-18.3 HG LEU 84 - HB3 GLU 381 far 0 71 0 - 7.2-21.7 HG3 PRO 112 - HB3 GLU 81 far 0 65 0 - 7.4-11.2 QB ARG 48 - HB3 GLU 381 far 0 67 0 - 7.4-29.6 HG LEU 87 - HB3 GLU 413 far 0 73 0 - 7.4-22.3 HG2 ARG 123 - HB3 GLU 413 far 0 56 0 - 7.7-22.6 HG LEU 87 - HB3 GLU 381 far 0 84 0 - 7.8-25.4 QE MET 83 - HB3 GLU 381 far 0 48 0 - 8.1-21.6 HB ILE 100 - HB3 GLU 381 far 0 77 0 - 8.2-29.7 HG LEU 86 - HB3 GLU 81 far 0 85 0 - 8.3-11.6 HB3 ARG 124 - HB3 GLU 413 far 0 75 0 - 8.3-29.2 HG LEU 84 - HB2 ARG 74 far 0 89 0 - 8.4-9.0 HG LEU 87 - HB3 GLU 113 far 0 73 0 - 8.5-16.2 HG LEU 87 - HB2 ARG 74 far 0 99 0 - 9.0-11.6 QE MET 83 - HB3 GLU 113 far 0 40 0 - 9.4-17.6 QE MET 83 - HB3 GLU 413 far 0 40 0 - 9.6-20.2 HG LEU 87 - HB3 GLU 81 far 0 84 0 - 9.7-12.7 HG LEU 86 - HB3 GLU 113 far 0 75 0 - 9.9-16.9 HB3 GLU 53 - HB3 GLU 381 far 0 80 0 - 10.0-29.6 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 0 assignments used, quality = 0.00: Peak 2669 from c13no.peaks (8.01, 3.19, 44.13 ppm; 5.35 A increased from 5.03 A): 1 out of 2 assignments used, quality = 0.55: H LEU 73 + QD ARG 74 OK 55 89 100 62 3.9-5.3 289/5.1=60, ~2663=5 H ARG 78 - QD ARG 74 far 0 87 0 - 6.2-7.8 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 1 assignment used, quality = 0.00: H LEU 84 - HA ARG 74 far 0 98 0 - 6.9-8.1 Violated in 20 structures by 3.79 A. Peak 2671 from c13no.peaks (7.36, 4.13, 55.78 ppm; 5.35 A increased from 4.76 A): 1 out of 3 assignments used, quality = 0.81: H TRP 72 + HA ARG 74 OK 81 93 100 87 4.7-5.2 291/3.0=83, 237/1265=24 H GLU 67 - HA ARG 74 far 0 63 0 - 8.7-10.4 HZ2 TRP 72 - HA ARG 374 far 0 100 0 - 9.3-28.1 Violated in 0 structures by 0.00 A. Peak 2672 from c13no.peaks (8.04, 1.80, 29.25 ppm; 3.79 A): 0 out of 2 assignments used, quality = 0.00: H ARG 78 - HB3 ARG 74 far 0 97 0 - 5.1-6.2 H LEU 84 - HB3 ARG 74 far 0 97 0 - 8.7-10.0 Violated in 20 structures by 1.74 A. Peak 2673 from c13no.peaks (8.03, 1.59, 27.31 ppm; 4.18 A): 0 out of 4 assignments used, quality = 0.00: H CYS 49 - HG LEU 45 far 0 60 0 - 5.3-8.2 H ARG 78 - QG ARG 74 far 0 100 0 - 6.4-7.2 H LEU 84 - QG ARG 74 far 0 83 0 - 8.0-9.3 H LEU 84 - HG LEU 345 far 0 43 0 - 9.2-32.2 Violated in 20 structures by 1.94 A. Peak 2674 from c13no.peaks (7.48, 1.59, 27.31 ppm; 5.12 A): 0 out of 1 assignment used, quality = 0.00: H SER 111 - HG LEU 345 far 0 34 0 - 10.0-32.3 Violated in 20 structures by 17.19 A. Peak 2675 from c13no.peaks (3.18, 4.00, 51.25 ppm; 3.53 A): 1 out of 4 assignments used, quality = 0.99: HD3 PRO 75 + HD2 PRO 75 OK 99 99 100 100 1.8-1.8 1.8=100 QD ARG 74 - HD2 PRO 75 far 5 97 5 - 2.6-5.8 HD3 ARG 70 - HD2 PRO 75 far 0 83 0 - 4.3-5.0 HD2 ARG 44 - HD2 PRO 375 far 0 100 0 - 6.0-28.9 Violated in 0 structures by 0.00 A. Peak 2676 from c13no.peaks (1.54, 4.35, 64.12 ppm; 4.44 A): 1 out of 3 assignments used, quality = 0.88: HB3 ARG 78 + HA PRO 75 OK 88 96 100 92 3.5-4.5 1645/1643=73...(3) HG3 ARG 70 - HA PRO 75 far 17 96 18 - 4.8-6.5 ?HB3 LEU 73 - HA PRO 75 lone 3 57 38 13 4.9-5.5 2678/3.6=8, 1645/1643=5 Violated in 3 structures by 0.02 A. Peak 2677 from c13no.peaks (1.82, 3.18, 51.25 ppm; 3.73 A): 1 out of 8 assignments used, quality = 0.39: HG LEU 84 + HD3 PRO 75 OK 39 100 45 86 4.0-5.7 2.1/8315=48, ~3006=39...(4) HB3 ARG 74 - HD3 PRO 75 far 2 76 3 - 4.2-4.9 HG LEU 87 - HD3 PRO 75 far 0 96 0 - 7.1-10.1 HG LEU 86 - HD3 PRO 375 far 0 92 0 - 8.2-28.5 HG LEU 86 - HD3 PRO 75 far 0 92 0 - 8.6-12.8 HB3 GLU 41 - HD3 PRO 375 far 0 71 0 - 8.7-34.0 HG2 GLN 91 - HD3 PRO 375 far 0 89 0 - 9.6-25.8 HG LEU 87 - HD3 PRO 375 far 0 96 0 - 9.9-22.0 Violated in 20 structures by 0.66 A. Peak 2678 from c13no.peaks (1.53, 3.18, 51.25 ppm; 4.30 A): 1 out of 5 assignments used, quality = 1.00: HG3 ARG 70 + HD3 PRO 75 OK 100 100 100 100 1.4-3.1 2682/1.8=78, 3.9/2688=54...(16) ?HB3 LEU 73 - HD3 PRO 75 lone 11 58 100 17 3.4-4.9 997/2704=7, 213/2688=6...(4) HB3 ARG 78 - HD3 PRO 75 far 0 100 0 - 6.7-7.5 HB2 ARG 44 - HD3 PRO 375 far 0 60 0 - 6.7-30.1 HB3 LEU 68 - HD3 PRO 75 far 0 90 0 - 9.2-10.4 Violated in 0 structures by 0.00 A. Peak 2679 from c13no.peaks (1.27, 3.18, 51.25 ppm; 4.80 A): 2 out of 3 assignments used, quality = 0.91: HB2 LEU 73 + HD3 PRO 75 OK 72 95 80 96 4.0-6.0 1.8/2681=73, 4.6/2704=56...(5) ?HB3 LEU 73 + HD3 PRO 75 OK 69 91 100 76 3.4-4.9 998/2704=39, 752/2703=32...(5) QG2 THR 56 - HD3 PRO 375 far 0 95 0 - 8.8-22.8 Violated in 0 structures by 0.00 A. Peak 2680 from c13no.peaks (0.74, 3.18, 51.25 ppm; 3.96 A): 2 out of 6 assignments used, quality = 1.00: QD1 LEU 84 + HD3 PRO 75 OK 100 100 100 100 2.2-3.6 2.1/2677=75, 3006/1.8=67...(14) ?HB3 LEU 73 + HD3 PRO 75 OK 44 95 85 55 3.4-4.9 1003/2704=23...(5) QD1 LEU 87 - HD3 PRO 75 far 0 100 0 - 5.5-7.6 QD2 LEU 45 - HD3 PRO 375 far 0 92 0 - 6.1-27.6 QD1 LEU 87 - HD3 PRO 375 far 0 100 0 - 8.7-19.8 QD2 LEU 89 - HD3 PRO 75 far 0 99 0 - 9.7-15.1 Violated in 0 structures by 0.00 A. Peak 2681 from c13no.peaks (0.93, 3.18, 51.25 ppm; 5.08 A): 1 out of 3 assignments used, quality = 0.96: ?HB3 LEU 73 + HD3 PRO 75 OK 96 100 100 96 3.4-4.9 999/2704=86, 753/2703=38...(6) QG1 VAL 88 - HD3 PRO 75 far 0 68 0 - 8.7-10.2 QD1 LEU 93 - HD3 PRO 375 far 0 100 0 - 8.9-23.7 Violated in 0 structures by 0.00 A. Peak 2682 from c13no.peaks (1.53, 4.00, 51.25 ppm; 4.25 A): 1 out of 4 assignments used, quality = 1.00: HG3 ARG 70 + HD2 PRO 75 OK 100 100 100 100 2.1-2.9 2594=81, 2678/1.8=68...(16) HB2 ARG 44 - HD2 PRO 375 far 0 60 0 - 5.9-30.9 HB3 ARG 78 - HD2 PRO 75 far 0 100 0 - 7.4-8.2 Violated in 0 structures by 0.00 A. Peak 2683 from c13no.peaks (0.75, 4.00, 51.25 ppm; 4.41 A increased from 4.15 A): 1 out of 5 assignments used, quality = 0.89: QD1 LEU 84 + HD2 PRO 75 OK 89 93 95 100 3.8-5.0 3006=93, 2697/2.9=70...(12) ?HB3 LEU 73 - HD2 PRO 75 far 12 96 13 - 4.9-5.9 QD2 LEU 45 - HD2 PRO 375 far 0 73 0 - 5.1-28.2 QD1 LEU 87 - HD2 PRO 75 far 0 93 0 - 6.9-8.6 QD1 LEU 87 - HD2 PRO 375 far 0 93 0 - 8.8-20.5 Violated in 3 structures by 0.09 A. Peak 2684 from c13no.peaks (1.82, 4.00, 51.25 ppm; 4.07 A increased from 3.83 A): 1 out of 6 assignments used, quality = 0.64: HB3 ARG 74 + HD2 PRO 75 OK 64 76 100 84 2.9-4.1 4.8=62, 4.0/2706=48, 1012/310=19 HG LEU 84 - HD2 PRO 75 far 0 100 0 - 5.7-7.3 HB3 GLU 41 - HD2 PRO 375 far 0 71 0 - 7.1-34.5 HG LEU 87 - HD2 PRO 75 far 0 96 0 - 8.6-11.7 HG LEU 86 - HD2 PRO 375 far 0 92 0 - 8.9-30.0 HG LEU 87 - HD2 PRO 375 far 0 96 0 - 9.7-23.6 Violated in 2 structures by 0.00 A. Peak 2685 from c13no.peaks (2.00, 4.00, 51.25 ppm; 3.60 A): 3 out of 5 assignments used, quality = 1.00: QG PRO 75 + HD2 PRO 75 OK 98 98 100 100 2.2-2.2 2.2=100 QB ARG 70 + HD2 PRO 75 OK 88 89 100 99 2.1-3.8 2.5/2687=50, 2.5/2682=49...(16) QB GLU 76 + HD2 PRO 75 OK 39 100 45 87 4.0-4.6 3.1/310=41, ~311=27...(7) QB GLN 82 - HD2 PRO 75 far 0 100 0 - 8.1-10.1 HB2 GLU 113 - HD2 PRO 375 far 0 81 0 - 8.9-25.8 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 4 assignments used, quality = 1.00: QB PRO 75 + HD2 PRO 75 OK 100 100 100 100 3.5-3.5 2.9=100 QB GLU 67 - HD2 PRO 75 far 0 60 0 - 6.9-8.8 HG3 PRO 40 - HD2 PRO 375 far 0 87 0 - 8.8-32.3 QB GLU 67 - HD2 PRO 375 far 0 60 0 - 9.2-23.3 Violated in 0 structures by 0.00 A. Peak 2687 from c13no.peaks (3.62, 4.00, 51.25 ppm; 4.19 A): 1 out of 1 assignment used, quality = 1.00: HA ARG 70 + HD2 PRO 75 OK 100 100 100 100 2.6-4.1 2688/1.8=77...(10) Violated in 1 structures by 0.01 A. Peak 2688 from c13no.peaks (3.62, 3.18, 51.25 ppm; 4.12 A): 1 out of 1 assignment used, quality = 0.98: HA ARG 70 + HD3 PRO 75 OK 98 99 100 100 2.0-3.2 2687/1.8=74, 314/2704=49...(13) Violated in 0 structures by 0.00 A. Peak 2689 from c13no.peaks (4.00, 3.18, 51.25 ppm; 3.47 A): 1 out of 3 assignments used, quality = 1.00: HD2 PRO 75 + HD3 PRO 75 OK 100 100 100 100 1.8-1.8 1.8=100 HA GLN 71 - HD3 PRO 75 far 0 76 0 - 5.6-7.0 HB3 SER 79 - HD3 PRO 75 far 0 100 0 - 7.8-9.1 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 2 assignments used, quality = 0.00: HB2 LYS 80 - HA PRO 75 far 0 100 0 - 4.1-6.0 QB ARG 66 - HA PRO 75 far 0 99 0 - 7.5-9.3 Violated in 20 structures by 1.76 A. Peak 2693 from c13no.peaks (1.81, 4.35, 64.12 ppm; 3.52 A): 0 out of 6 assignments used, quality = 0.00: HG LEU 84 - HA PRO 75 far 0 95 0 - 4.7-7.5 HB3 ARG 74 - HA PRO 75 far 0 99 0 - 4.9-5.5 HG LEU 86 - HA PRO 375 far 0 100 0 - 7.8-28.2 HG LEU 86 - HA PRO 75 far 0 100 0 - 9.0-12.4 HG LEU 87 - HA PRO 75 far 0 100 0 - 9.0-11.2 HB3 GLU 41 - HA PRO 375 far 0 97 0 - 9.1-36.4 Violated in 20 structures by 1.13 A. Peak 2694 from c13no.peaks (0.90, 4.35, 64.12 ppm; 3.96 A): 1 out of 5 assignments used, quality = 0.87: QG2 VAL 77 + HA PRO 75 OK 87 95 100 92 3.5-4.0 1007/3.5=51...(5) QG1 VAL 77 - HA PRO 75 far 5 100 5 - 4.3-6.0 QD2 LEU 86 - HA PRO 375 far 0 98 0 - 6.5-23.2 QD2 LEU 86 - HA PRO 75 far 0 98 0 - 6.8-10.3 Violated in 2 structures by 0.00 A. Peak 2695 from c13no.peaks (0.75, 4.35, 64.12 ppm; 4.48 A): 2 out of 5 assignments used, quality = 0.99: QD1 LEU 84 + HA PRO 75 OK 98 98 100 100 3.6-4.6 3007=97, 2697/2.2=82...(6) ?HB3 LEU 73 + HA PRO 75 OK 37 96 50 78 4.9-5.5 8122/1643=70, 2680/3.6=27 QD1 LEU 87 - HA PRO 75 far 0 98 0 - 6.9-8.9 QD2 LEU 45 - HA PRO 375 far 0 85 0 - 7.9-30.2 QD1 LEU 87 - HA PRO 375 far 0 98 0 - 9.6-21.5 Violated in 0 structures by 0.00 A. Peak 2696 from c13no.peaks (1.87, 2.09, 32.40 ppm; 3.44 A increased from 3.06 A): 1 out of 3 assignments used, quality = 0.68: HB2 LYS 80 + QB PRO 75 OK 68 100 100 68 2.0-3.6 3.3/2879=31...(4) QB ARG 66 - QB PRO 75 far 0 99 0 - 5.3-7.0 QB ALA 61 - QB PRO 375 far 0 73 0 - 8.4-17.6 Violated in 3 structures by 0.03 A. Peak 2697 from c13no.peaks (0.75, 2.09, 32.40 ppm; 4.03 A): 1 out of 8 assignments used, quality = 0.97: QD1 LEU 84 + QB PRO 75 OK 97 98 100 98 2.3-4.4 3007/2.2=60, 3006/2.9=56...(8) QD1 LEU 87 - QB PRO 75 far 0 98 0 - 5.9-8.5 QD2 LEU 45 - QB PRO 375 far 0 85 0 - 6.0-26.0 QD1 LEU 87 - QB PRO 375 far 0 98 0 - 6.8-18.5 QD2 LEU 89 - QB PRO 375 far 0 97 0 - 8.2-18.7 QD2 LEU 89 - QB PRO 75 far 0 97 0 - 8.8-14.0 QD1 LEU 84 - QB PRO 375 far 0 98 0 - 9.8-15.7 Violated in 3 structures by 0.04 A. Peak 2698 from c13no.peaks (4.35, 1.99, 27.63 ppm; 4.41 A): 1 out of 2 assignments used, quality = 1.00: HA PRO 75 + QG PRO 75 OK 100 100 100 100 3.5-3.5 3.5=100 HA GLN 107 - HG LEU 93 far 0 73 0 - 7.9-10.7 Violated in 0 structures by 0.00 A. Peak 2699 from c13no.peaks (4.00, 1.99, 27.63 ppm; 3.94 A): 1 out of 16 assignments used, quality = 1.00: HD2 PRO 75 + QG PRO 75 OK 100 100 100 100 2.2-2.2 2.2=100 HA PRO 112 - HG LEU 93 far 13 73 18 - 1.6-9.0 HA GLN 105 - HG LEU 93 poor 12 58 20 - 3.3-6.4 HA PRO 112 - HG LEU 393 far 0 73 0 - 4.8-19.4 HB3 SER 111 - HG LEU 93 far 0 95 0 - 5.1-11.1 HA PHE 92 - HG LEU 93 far 0 94 0 - 5.2-7.6 HA GLN 71 - QG PRO 75 far 0 76 0 - 6.5-7.9 HB3 SER 79 - QG PRO 75 far 0 100 0 - 6.6-8.3 HB3 SER 111 - HG LEU 393 far 0 95 0 - 6.9-25.1 HA ILE 100 - HG LEU 93 far 0 94 0 - 7.7-11.5 HB3 SER 111 - QG PRO 375 far 0 99 0 - 9.0-23.6 HB3 SER 79 - QG PRO 375 far 0 100 0 - 9.1-23.8 QA GLY 121 - HG LEU 393 far 0 66 0 - 9.3-23.9 HB3 SER 111 - QG PRO 75 far 0 99 0 - 9.7-17.5 HB3 SER 79 - HG LEU 393 far 0 96 0 - 9.8-31.7 QA GLY 121 - HG LEU 93 far 0 66 0 - 9.9-14.1 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 4 assignments used, quality = 0.98: HD3 PRO 75 + QB PRO 75 OK 97 97 100 100 2.9-2.9 2.9=100 HD3 ARG 70 + QB PRO 75 OK 54 71 78 99 3.8-7.1 2590/2.9=45, ~2592=43...(13) HD2 ARG 44 - QB PRO 375 far 5 99 5 - 3.6-27.0 QD ARG 74 - QB PRO 75 far 2 99 3 - 5.3-7.5 Violated in 0 structures by 0.00 A. Peak 2702 from c13no.peaks (3.18, 1.99, 27.63 ppm; 4.25 A): 2 out of 5 assignments used, quality = 1.00: HD3 PRO 75 + QG PRO 75 OK 99 99 100 100 2.2-2.2 2.2=100 HD3 ARG 70 + QG PRO 75 OK 76 83 93 99 2.5-5.4 2590/2.2=47, ~2592=39...(13) HD2 ARG 44 - QG PRO 375 far 5 100 5 - 3.4-25.3 QD ARG 74 - QG PRO 75 far 5 97 5 - 4.1-6.8 HD3 ARG 70 - HG LEU 393 far 0 77 0 - 9.7-26.0 Violated in 0 structures by 0.00 A. Peak 2703 from c13no.peaks (7.99, 3.18, 51.25 ppm; 5.50 A increased from 5.05 A): 1 out of 1 assignment used, quality = 0.99: H LEU 73 + HD3 PRO 75 OK 99 100 100 99 4.6-5.8 290/2704=85, 4.0/2681=66...(7) Violated in 3 structures by 0.04 A. Peak 2704 from c13no.peaks (8.35, 3.18, 51.25 ppm; 4.10 A): 1 out of 2 assignments used, quality = 1.00: H ARG 74 + HD3 PRO 75 OK 100 100 100 100 2.6-3.8 2706/1.8=76, 4.8=62...(13) H ARG 48 - HD3 PRO 375 far 0 87 0 - 9.9-29.1 Violated in 0 structures by 0.00 A. Peak 2705 from c13no.peaks (9.82, 3.18, 51.25 ppm; 5.35 A): 1 out of 1 assignment used, quality = 0.97: H GLU 76 + HD3 PRO 75 OK 97 97 100 100 4.0-4.1 310/1.8=93, 2719/2.2=86...(9) Violated in 0 structures by 0.00 A. Peak 2706 from c13no.peaks (8.35, 4.00, 51.25 ppm; 4.10 A): 1 out of 2 assignments used, quality = 1.00: H ARG 74 + HD2 PRO 75 OK 100 100 100 100 3.3-4.2 313=90, 2704/1.8=76...(11) H ARG 48 - HD2 PRO 375 far 0 87 0 - 9.8-30.0 Violated in 3 structures by 0.01 A. Peak 2707 from c13no.peaks (7.99, 4.00, 51.25 ppm; 4.79 A): 0 out of 1 assignment used, quality = 0.00: H LEU 73 - HD2 PRO 75 far 0 100 0 - 5.5-6.3 Violated in 20 structures by 1.08 A. Peak 2714 from c13no.peaks (8.05, 4.35, 64.12 ppm; 4.14 A): 1 out of 2 assignments used, quality = 0.76: H ARG 78 + HA PRO 75 OK 76 83 100 91 2.7-3.1 1738/2694=54, 306/3.5=46...(4) H LEU 84 - HA PRO 75 far 0 100 0 - 5.4-6.6 Violated in 0 structures by 0.00 A. Peak 2715 from c13no.peaks (7.90, 4.35, 64.12 ppm; 5.12 A): 0 out of 0 assignments used, quality = 0.00: Peak 2716 from c13no.peaks (8.38, 4.35, 64.12 ppm; 4.57 A): 0 out of 0 assignments used, quality = 0.00: Peak 2717 from c13no.peaks (9.82, 4.35, 64.12 ppm; 4.55 A): 1 out of 1 assignment used, quality = 0.97: H GLU 76 + HA PRO 75 OK 97 97 100 100 3.2-3.3 3.5=100 Violated in 0 structures by 0.00 A. Peak 2718 from c13no.peaks (8.14, 1.99, 27.63 ppm; 4.42 A increased from 3.72 A): 1 out of 7 assignments used, quality = 0.97: H LEU 93 + HG LEU 93 OK 97 97 100 100 2.2-4.6 3294/2.1=82, 765/3.0=77...(11) HE1 HIS 51 - QG PRO 375 far 0 78 0 - 5.6-30.4 H LEU 45 - QG PRO 375 far 0 71 0 - 6.4-27.0 H LEU 62 - HG LEU 93 far 0 85 0 - 6.9-12.5 H LEU 62 - HG LEU 393 far 0 85 0 - 8.7-18.5 H LEU 93 - QG PRO 375 far 0 100 0 - 8.7-23.9 HE1 HIS 51 - HG LEU 393 far 0 73 0 - 9.4-21.8 Violated in 2 structures by 0.01 A. Peak 2719 from c13no.peaks (9.82, 1.99, 27.63 ppm; 4.74 A): 1 out of 1 assignment used, quality = 0.99: H GLU 76 + QG PRO 75 OK 99 100 100 100 3.1-3.4 4.8=100 Violated in 0 structures by 0.00 A. Peak 2720 from c13no.peaks (0.89, 1.17, 28.28 ppm; 2.84 A): 2 out of 12 assignments used, quality = 1.00: QD1 ILE 100 + HG13 ILE 100 OK 99 99 100 100 2.1-2.1 2.1=100 QG2 ILE 100 + HG13 ILE 100 OK 92 95 100 98 2.2-3.2 3.2=70, 3467/1.8=30...(17) QD1 LEU 122 - HG13 ILE 100 poor 10 87 38 31 1.7-6.3 4005/424=19, 4013/1.8=7...(5) QD2 LEU 122 - HG13 ILE 100 lone 3 85 35 11 2.0-7.5 425/424=4, ~4013=4...(4) QQG VAL 104 - HG13 ILE 100 far 0 92 0 - 4.4-6.1 QG1 VAL 88 - HG13 ILE 400 far 0 83 0 - 7.6-18.6 QD2 LEU 118 - HG13 ILE 400 far 0 63 0 - 7.8-20.1 QD1 ILE 100 - HG13 ILE 400 far 0 99 0 - 8.4-12.7 QD2 LEU 118 - HG13 ILE 100 far 0 63 0 - 8.6-11.4 QQG VAL 104 - HG13 ILE 400 far 0 92 0 - 9.4-15.8 QG2 ILE 100 - HG13 ILE 400 far 0 95 0 - 9.9-14.1 QD1 LEU 122 - HG13 ILE 400 far 0 87 0 - 9.9-17.6 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 6 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 2 99 3 - 3.4-6.7 QB ALA 63 - QD1 ILE 400 far 0 68 0 - 5.7-14.7 HG12 ILE 100 - QD1 ILE 400 far 0 100 0 - 7.8-12.0 QB ALA 63 - QD1 ILE 100 far 0 68 0 - 8.3-11.8 QG ARG 66 - QD1 ILE 400 far 0 90 0 - 9.3-17.1 Violated in 0 structures by 0.00 A. Peak 2723 from c13no.peaks (1.17, 0.88, 12.75 ppm; 2.85 A): 1 out of 2 assignments used, quality = 0.99: HG13 ILE 100 + QD1 ILE 100 OK 99 99 100 100 2.1-2.1 2.1=100 HG13 ILE 100 - QD1 ILE 400 far 0 99 0 - 8.4-12.7 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 - 6.1-15.6 QD1 LEU 65 - QD1 ILE 400 far 0 98 0 - 6.3-12.7 QD1 LEU 65 - QD1 ILE 100 far 0 98 0 - 7.2-9.9 QD2 LEU 89 - QD1 ILE 100 far 0 71 0 - 8.3-12.2 Violated in 20 structures by 5.17 A. Peak 2725 from c13no.peaks (2.06, 0.88, 12.75 ppm; 3.24 A): 0 out of 12 assignments used, quality = 0.00: QB GLU 99 - QD1 ILE 100 far 13 85 15 - 2.8-4.8 HB3 PRO 58 - QD1 ILE 100 far 7 97 8 - 2.9-6.7 HG3 GLN 101 - QD1 ILE 100 far 0 96 0 - 4.7-5.8 HB3 PRO 58 - QD1 ILE 400 far 0 97 0 - 4.9-11.4 HB2 GLN 101 - QD1 ILE 100 far 0 99 0 - 5.2-7.4 HB2 GLU 125 - QD1 ILE 100 far 0 99 0 - 6.2-11.0 HG3 GLN 101 - QD1 ILE 400 far 0 96 0 - 6.4-13.8 QB GLU 99 - QD1 ILE 400 far 0 85 0 - 6.9-12.8 HB2 GLN 101 - QD1 ILE 400 far 0 99 0 - 7.1-15.4 QG PRO 126 - QD1 ILE 100 far 0 100 0 - 7.9-13.0 QB GLN 105 - QD1 ILE 100 far 0 57 0 - 8.5-9.1 HB2 GLU 125 - QD1 ILE 400 far 0 99 0 - 9.8-19.2 Violated in 19 structures by 0.75 A. Peak 2726 from c13no.peaks (2.29, 0.88, 12.75 ppm; 3.39 A): 2 out of 13 assignments used, quality = 0.98: HG2 PRO 97 + QD1 ILE 100 OK 97 97 100 100 1.5-3.2 2.3/2728=63, 2.3/2731=47...(26) HB VAL 119 + QD1 ILE 100 OK 29 73 58 69 1.7-4.8 ~3953=32, ~1610=27...(6) HB VAL 119 - QD1 ILE 400 far 0 73 0 - 5.3-12.1 QG GLU 125 - QD1 ILE 100 far 0 97 0 - 5.6-10.4 HG3 GLU 114 - QD1 ILE 400 far 0 73 0 - 5.6-19.5 HG2 PRO 97 - QD1 ILE 400 far 0 97 0 - 6.1-12.1 HB2 LEU 89 - QD1 ILE 400 far 0 63 0 - 7.5-19.8 HB2 PRO 126 - QD1 ILE 100 far 0 87 0 - 7.9-15.5 QB GLN 107 - QD1 ILE 100 far 0 100 0 - 8.0-9.9 HB VAL 88 - QD1 ILE 400 far 0 60 0 - 8.0-18.6 QG GLU 125 - QD1 ILE 400 far 0 97 0 - 8.0-17.1 HB2 GLN 64 - QD1 ILE 100 far 0 97 0 - 9.6-14.7 QB GLN 107 - QD1 ILE 400 far 0 100 0 - 9.6-16.7 Violated in 0 structures by 0.00 A. Peak 2727 from c13no.peaks (2.59, 0.88, 12.75 ppm; 5.05 A increased from 4.48 A): 1 out of 3 assignments used, quality = 0.97: HB2 PRO 97 + QD1 ILE 100 OK 97 97 100 100 2.7-5.1 3.0/2728=93, 2.3/2726=76...(23) HB2 PRO 97 - QD1 ILE 400 far 7 97 8 - 5.0-12.5 HB3 PHE 50 - QD1 ILE 100 far 0 78 0 - 9.4-13.6 Violated in 3 structures by 0.05 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 1.7-3.1 1.8/2731=52, 2.3/2726=48...(26) QD ARG 103 - QD1 ILE 100 far 0 99 0 - 4.3-7.6 QD ARG 124 - QD1 ILE 100 far 0 89 0 - 5.2-10.1 HD3 PRO 97 - QD1 ILE 400 far 0 100 0 - 6.4-11.5 QD ARG 124 - QD1 ILE 400 far 0 89 0 - 8.7-14.7 QD ARG 103 - QD1 ILE 400 far 0 99 0 - 9.8-15.9 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 = 0.85: QD ARG 123 + QD1 ILE 100 OK 85 100 100 85 1.8-4.0 4026=49, 4040/3485=32...(9) QD ARG 123 - QD1 ILE 400 far 3 100 3 - 4.5-10.2 Violated in 0 structures by 0.00 A. Peak 2730 from c13no.peaks (3.50, 0.88, 12.75 ppm; 5.50 A increased from 4.44 A): 1 out of 2 assignments used, quality = 0.86: HA VAL 119 + QD1 ILE 100 OK 86 92 95 99 1.9-5.0 ~3953=64, 3948/3472=61...(7) HA VAL 119 - QD1 ILE 400 far 0 92 0 - 7.3-13.8 Violated in 0 structures by 0.00 A. Peak 2731 from c13no.peaks (3.82, 0.88, 12.75 ppm; 3.64 A): 2 out of 20 assignments used, quality = 1.00: HD2 PRO 97 + QD1 ILE 100 OK 100 100 100 100 1.8-3.6 1.8/2728=80, 2.3/2726=54...(29) HA GLU 54 + QD1 ILE 100 OK 23 92 38 67 2.0-6.6 2183/3485=38...(4) HD3 PRO 58 - QD1 ILE 400 far 7 100 8 - 3.4-13.4 HD3 PRO 58 - QD1 ILE 100 far 7 100 8 - 4.1-7.8 HA GLU 54 - QD1 ILE 400 far 5 92 5 - 3.0-12.6 HA GLU 113 - QD1 ILE 400 far 2 87 3 - 1.7-16.0 HD3 PRO 98 - QD1 ILE 400 far 2 85 3 - 4.0-13.7 HD3 PRO 98 - QD1 ILE 100 far 2 85 3 - 4.0-6.6 HD2 PRO 97 - QD1 ILE 400 far 0 100 0 - 5.1-10.4 HD3 PRO 112 - QD1 ILE 400 far 0 97 0 - 5.4-18.8 QA GLY 128 - QD1 ILE 100 far 0 78 0 - 5.6-14.6 HA VAL 104 - QD1 ILE 100 far 0 85 0 - 6.1-8.4 QA GLY 128 - QD1 ILE 400 far 0 78 0 - 6.8-20.8 HA3 GLY 94 - QD1 ILE 400 far 0 63 0 - 7.9-15.4 HD2 PRO 126 - QD1 ILE 100 far 0 99 0 - 8.3-12.7 HA3 GLY 94 - QD1 ILE 100 far 0 63 0 - 8.4-10.0 HA GLU 113 - QD1 ILE 100 far 0 87 0 - 8.6-12.4 HA GLU 81 - QD1 ILE 400 far 0 89 0 - 9.3-22.8 HA2 GLY 110 - QD1 ILE 400 far 0 100 0 - 9.6-21.9 HD3 PRO 112 - QD1 ILE 100 far 0 97 0 - 9.7-14.8 Violated in 1 structures by 0.01 A. Peak 2732 from c13no.peaks (4.02, 0.88, 12.75 ppm; 3.93 A increased from 3.49 A): 1 out of 6 assignments used, quality = 0.99: HA ILE 100 + QD1 ILE 100 OK 99 99 100 100 2.9-3.9 4.2=84, 424/2.1=74...(17) HB3 SER 111 - QD1 ILE 400 far 0 71 0 - 6.6-20.4 HA PHE 92 - QD1 ILE 100 far 0 68 0 - 6.7-10.3 HA PHE 92 - QD1 ILE 400 far 0 68 0 - 8.1-13.3 HA ILE 100 - QD1 ILE 400 far 0 99 0 - 9.4-13.7 HA GLU 90 - QD1 ILE 400 far 0 85 0 - 9.7-18.9 Violated in 0 structures by 0.00 A. Peak 2734 from c13no.peaks (4.02, 1.17, 28.28 ppm; 3.81 A): 1 out of 1 assignment used, quality = 0.93: HA ILE 100 + HG13 ILE 100 OK 93 93 100 100 2.1-3.0 3.9=93, 2732/2.1=66...(18) Violated in 0 structures by 0.00 A. Peak 2736 from c13no.peaks (9.83, 4.19, 58.83 ppm; 3.86 A): 1 out of 1 assignment used, quality = 1.00: H GLU 76 + HA GLU 76 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2737 from c13no.peaks (9.83, 2.39, 36.37 ppm; 4.62 A): 1 out of 1 assignment used, quality = 1.00: H GLU 76 + HG2 GLU 76 OK 100 100 100 100 2.3-3.0 1005=97, 1011/1.8=85...(9) Violated in 0 structures by 0.00 A. Peak 2738 from c13no.peaks (9.83, 1.99, 28.30 ppm; 4.18 A): 1 out of 1 assignment used, quality = 1.00: H GLU 76 + QB GLU 76 OK 100 100 100 100 2.1-2.8 3.1=100 Violated in 0 structures by 0.00 A. Peak 2740 from c13no.peaks (2.28, 2.28, 36.37 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 76 + HG3 GLU 76 OK 100 100 - 100 QG GLU 125 + QG GLU 125 OK 62 62 - 100 Peak 2741 from c13no.peaks (9.83, 2.28, 36.37 ppm; 4.65 A): 1 out of 1 assignment used, quality = 1.00: H GLU 76 + HG3 GLU 76 OK 100 100 100 100 1.9-4.2 1011=99, 1005/1.8=90...(8) Violated in 0 structures by 0.00 A. Peak 2743 from c13no.peaks (2.29, 4.19, 58.83 ppm; 3.82 A increased from 3.40 A): 1 out of 3 assignments used, quality = 1.00: HG3 GLU 76 + HA GLU 76 OK 100 100 100 100 3.5-4.0 2747=90, 1.8/2744=77...(7) HG2 GLU 41 - HA GLU 376 far 0 63 0 - 7.2-35.8 HG2 PRO 40 - HA GLU 376 far 0 81 0 - 7.8-31.8 Violated in 3 structures by 0.02 A. Peak 2744 from c13no.peaks (2.39, 4.19, 58.83 ppm; 3.71 A increased from 3.50 A): 1 out of 2 assignments used, quality = 0.99: HG2 GLU 76 + HA GLU 76 OK 99 99 100 100 3.6-3.7 2748=88, 1.8/2743=71...(8) HG2 GLU 81 - HA GLU 376 far 0 73 0 - 9.3-28.1 Violated in 0 structures by 0.00 A. Peak 2745 from c13no.peaks (2.29, 1.99, 28.30 ppm; 3.28 A): 1 out of 3 assignments used, quality = 1.00: HG3 GLU 76 + QB GLU 76 OK 100 100 100 100 2.2-2.3 2.5=100 HG2 GLU 41 - QB GLU 376 far 0 63 0 - 6.4-33.6 HG2 PRO 40 - QB GLU 376 far 0 81 0 - 7.3-30.0 Violated in 0 structures by 0.00 A. Peak 2746 from c13no.peaks (2.39, 1.99, 28.30 ppm; 3.47 A): 1 out of 1 assignment used, quality = 0.99: HG2 GLU 76 + QB GLU 76 OK 99 99 100 100 2.4-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 2747 from c13no.peaks (4.20, 2.28, 36.37 ppm; 3.96 A): 1 out of 7 assignments used, quality = 1.00: HA GLU 76 + HG3 GLU 76 OK 100 100 100 100 3.5-4.0 2743=100, 2744/1.8=81...(7) HA ARG 103 - QG GLU 125 far 4 71 5 - 3.1-12.7 HA LEU 118 - QG GLU 125 far 0 81 0 - 6.0-14.4 HA GLU 60 - QG GLU 425 far 0 50 0 - 7.8-26.2 HA LEU 118 - QG GLU 425 far 0 81 0 - 9.0-27.7 HA2 GLY 57 - QG GLU 125 far 0 76 0 - 9.4-16.7 HA GLU 67 - HG3 GLU 76 far 0 92 0 - 9.7-14.4 Violated in 2 structures by 0.00 A. Peak 2748 from c13no.peaks (4.20, 2.39, 36.37 ppm; 3.86 A increased from 3.64 A): 1 out of 1 assignment used, quality = 1.00: HA GLU 76 + HG2 GLU 76 OK 100 100 100 100 3.6-3.7 2744=99, 2743/1.8=76...(8) 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 HB2 PRO 98 - QG GLU 125 far 0 81 0 - 5.8-17.4 HG2 GLU 114 - QG GLU 425 far 0 82 0 - 6.0-29.4 QG GLN 105 - QG GLU 125 far 0 80 0 - 7.1-15.7 HB2 PRO 98 - QG GLU 425 far 0 81 0 - 7.3-26.2 HG2 GLU 60 - QG GLU 425 far 0 74 0 - 7.6-26.6 HG2 GLN 101 - QG GLU 125 far 0 64 0 - 9.3-15.9 Violated in 0 structures by 0.00 A. Peak 2750 from c13no.peaks (2.29, 2.39, 36.37 ppm; 2.40 A): 1 out of 3 assignments used, quality = 1.00: HG3 GLU 76 + HG2 GLU 76 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 PRO 40 - HG2 GLU 76 far 0 81 0 - 9.8-13.2 HG2 GLU 41 - HG2 GLU 376 far 0 63 0 - 9.8-39.2 Violated in 0 structures by 0.00 A. Peak 2753 from c13no.peaks (0.89, 2.28, 36.37 ppm; 4.02 A increased from 3.58 A): 2 out of 16 assignments used, quality = 1.00: QG2 VAL 77 + HG3 GLU 76 OK 100 100 100 100 3.1-4.0 8159=89, 1731/2.5=65...(10) QG1 VAL 77 + HG3 GLU 76 OK 42 93 45 100 2.9-5.7 2779/1.8=86, 2.1/8159=65...(8) QD1 LEU 122 - QG GLU 125 far 2 62 3 - 4.5-8.4 QD2 LEU 122 - QG GLU 125 lone 0 60 38 1 2.1-7.2 QD1 ILE 100 - QG GLU 125 far 0 78 0 - 5.6-10.4 QG2 ILE 100 - QG GLU 125 far 0 76 0 - 6.1-9.8 QQG VAL 104 - QG GLU 125 far 0 68 0 - 6.3-9.4 QD2 LEU 118 - QG GLU 125 far 0 50 0 - 7.5-13.9 QD2 LEU 118 - QG GLU 425 far 0 50 0 - 8.0-23.8 QD1 ILE 100 - QG GLU 425 far 0 78 0 - 8.0-17.1 QD2 LEU 122 - QG GLU 425 far 0 60 0 - 8.5-23.6 QG2 ILE 100 - QG GLU 425 far 0 76 0 - 8.7-18.8 QD1 LEU 122 - QG GLU 425 far 0 62 0 - 9.0-22.3 QD2 LEU 86 - HG3 GLU 376 far 0 100 0 - 9.1-28.5 QQG VAL 104 - QG GLU 425 far 0 68 0 - 9.7-18.7 Violated in 0 structures by 0.00 A. Peak 2754 from c13no.peaks (0.89, 2.39, 36.37 ppm; 3.55 A): 2 out of 5 assignments used, quality = 1.00: QG2 VAL 77 + HG2 GLU 76 OK 99 100 100 99 1.8-2.6 2.1/2779=62, 8159/1.8=62...(10) QG1 VAL 77 + HG2 GLU 76 OK 80 93 88 98 2.5-4.5 2779=79, ~8159=38...(9) QD2 LEU 86 - HG2 GLU 376 far 0 100 0 - 9.8-27.7 QD2 LEU 86 - HG2 GLU 76 far 0 100 0 - 9.8-13.1 Violated in 0 structures by 0.00 A. Peak 2755 from c13no.peaks (7.78, 2.28, 36.37 ppm; 4.74 A): 1 out of 5 assignments used, quality = 1.00: H VAL 77 + HG3 GLU 76 OK 100 100 100 100 3.4-4.2 1015/1.8=90, 1017/2.5=85...(6) H ARG 123 - QG GLU 125 far 2 62 3 - 4.9-8.7 H ARG 123 - QG GLU 425 far 0 62 0 - 8.1-24.9 H ALA 117 - QG GLU 125 far 0 54 0 - 8.6-16.5 H ALA 61 - QG GLU 425 far 0 81 0 - 9.3-23.1 Violated in 0 structures by 0.00 A. Peak 2756 from c13no.peaks (7.79, 1.99, 28.30 ppm; 4.70 A): 1 out of 1 assignment used, quality = 0.97: H VAL 77 + QB GLU 76 OK 97 97 100 100 3.6-3.8 3.9=100 Violated in 0 structures by 0.00 A. Peak 2757 from c13no.peaks (7.79, 4.19, 58.83 ppm; 4.06 A): 1 out of 1 assignment used, quality = 0.97: H VAL 77 + HA GLU 76 OK 97 97 100 100 3.3-3.4 3.6=100 Violated in 0 structures by 0.00 A. Peak 2759 from c13no.peaks (8.03, 2.19, 34.56 ppm; 3.88 A): 1 out of 2 assignments used, quality = 1.00: H ARG 78 + HB VAL 77 OK 100 100 100 100 3.3-4.2 1024=100, 1027/2.1=82...(6) H LEU 84 - HB VAL 77 far 0 83 0 - 9.6-11.2 Violated in 3 structures by 0.04 A. Peak 2760 from c13no.peaks (6.92, 0.90, 21.81 ppm; 4.98 A): 1 out of 10 assignments used, quality = 1.00: QD PHE 92 + QG1 VAL 88 OK 100 100 100 100 2.4-5.1 2308/8196=72...(15) H LEU 96 - QG1 VAL 388 far 14 91 15 - 2.6-15.9 H PHE 50 - QG1 VAL 388 far 10 70 15 - 2.5-16.5 HE22 GLN 59 - QG1 VAL 388 far 5 99 5 - 5.3-12.4 QD PHE 92 - QG1 VAL 388 far 2 100 3 - 5.3-9.4 H PHE 50 - QG1 VAL 88 far 0 70 0 - 5.7-9.1 HZ PHE 92 - QG1 VAL 88 far 0 62 0 - 6.0-8.2 HZ PHE 92 - QG1 VAL 388 far 0 62 0 - 6.9-10.8 HE22 GLN 59 - QG1 VAL 88 far 0 99 0 - 7.0-9.8 H LEU 96 - QG1 VAL 88 far 0 91 0 - 7.6-10.0 Violated in 1 structures by 0.01 A. Peak 2761 from c13no.peaks (7.22, 0.90, 21.81 ppm; 4.75 A): 1 out of 2 assignments used, quality = 0.29: QD PHE 47 + QG1 VAL 88 OK 29 84 35 100 3.7-6.0 3165/2.1=87, 2.2/2762=80...(10) QD PHE 47 - QG1 VAL 388 far 0 84 0 - 6.4-13.0 Violated in 19 structures by 1.30 A. Peak 2762 from c13no.peaks (7.37, 0.90, 21.81 ppm; 4.50 A): 1 out of 12 assignments used, quality = 0.99: QE PHE 47 + QG1 VAL 88 OK 99 99 100 100 2.1-4.2 316/2.1=86, 2.2/8203=73...(18) H GLU 67 - QG1 VAL 88 far 14 93 15 - 4.6-6.0 QE PHE 47 - QG1 VAL 388 far 2 99 3 - 5.0-11.7 H ILE 100 - QG1 VAL 388 far 0 95 0 - 6.1-19.4 HH2 TRP 72 - QG1 VAL 88 far 0 73 0 - 7.5-8.4 HZ2 TRP 72 - QG1 VAL 77 far 0 98 0 - 8.3-12.1 H TRP 72 - QG1 VAL 77 far 0 63 0 - 8.5-10.1 H TRP 72 - QG1 VAL 88 far 0 62 0 - 8.5-10.6 HZ2 TRP 72 - QG1 VAL 88 far 0 98 0 - 8.7-9.7 HH2 TRP 72 - QG1 VAL 388 far 0 73 0 - 8.8-16.7 H GLU 67 - QG1 VAL 388 far 0 93 0 - 9.0-14.0 H ARG 103 - QG1 VAL 388 far 0 88 0 - 9.3-20.0 Violated in 4 structures by 0.04 A. Peak 2763 from c13no.peaks (7.79, 0.90, 21.81 ppm; 3.75 A): 1 out of 5 assignments used, quality = 0.97: H VAL 77 + QG1 VAL 77 OK 97 97 100 100 3.0-3.4 1737/2.1=83, 4.0=81...(12) H GLY 94 - QG1 VAL 388 far 15 88 18 - 3.1-15.5 H ALA 61 - QG1 VAL 88 far 0 100 0 - 5.8-7.8 H GLY 94 - QG1 VAL 88 far 0 88 0 - 5.9-7.7 H ALA 61 - QG1 VAL 388 far 0 100 0 - 7.0-11.8 Violated in 0 structures by 0.00 A. Peak 2764 from c13no.peaks (8.04, 0.90, 21.81 ppm; 4.44 A increased from 3.95 A): 1 out of 5 assignments used, quality = 0.87: H ARG 78 + QG1 VAL 77 OK 87 87 100 100 2.3-4.2 4.3=100 H CYS 49 - QG1 VAL 388 far 9 88 10 - 3.9-18.3 H LEU 84 - QG1 VAL 88 far 0 100 0 - 6.4-7.3 H CYS 49 - QG1 VAL 88 far 0 88 0 - 7.2-10.5 H LEU 84 - QG1 VAL 77 far 0 100 0 - 7.4-10.2 Violated in 0 structures by 0.00 A. Peak 2765 from c13no.peaks (8.53, 0.90, 21.81 ppm; 4.00 A): 1 out of 7 assignments used, quality = 0.70: H LEU 89 + QG1 VAL 88 OK 70 70 100 100 2.0-3.8 4.1=93, 3159/2.1=62...(11) H SER 79 - QG1 VAL 77 far 10 99 10 - 4.4-7.3 H LEU 68 - QG1 VAL 88 far 0 82 0 - 5.1-7.1 H ALA 116 - QG1 VAL 88 far 0 65 0 - 5.6-7.9 H LEU 89 - QG1 VAL 388 far 0 70 0 - 7.3-11.9 H ALA 116 - QG1 VAL 388 far 0 65 0 - 8.1-12.8 H LEU 68 - QG1 VAL 388 far 0 82 0 - 8.1-14.8 Violated in 0 structures by 0.00 A. Peak 2766 from c13no.peaks (8.53, 0.88, 20.20 ppm; 5.44 A): 1 out of 1 assignment used, quality = 0.99: H SER 79 + QG2 VAL 77 OK 99 99 100 100 5.1-5.7 1036=93, 1035/1729=84...(8) Violated in 2 structures by 0.02 A. Peak 2767 from c13no.peaks (8.66, 0.90, 21.81 ppm; 4.01 A): 1 out of 2 assignments used, quality = 0.97: H ARG 66 + QG1 VAL 88 OK 97 97 100 100 2.5-3.7 945=92, 3162/2.1=69...(20) H ARG 66 - QG1 VAL 388 far 0 97 0 - 8.2-12.3 Violated in 2 structures by 0.03 A. Peak 2768 from c13no.peaks (8.97, 0.90, 21.81 ppm; 3.95 A increased from 3.71 A): 1 out of 2 assignments used, quality = 0.97: H VAL 88 + QG1 VAL 88 OK 97 97 100 100 3.5-3.8 4.0=96, 3161/2.1=84...(15) H VAL 88 - QG1 VAL 388 far 0 97 0 - 8.0-12.2 Violated in 0 structures by 0.00 A. Peak 2769 from c13no.peaks (9.15, 0.90, 21.81 ppm; 4.82 A): 1 out of 2 assignments used, quality = 1.00: H PHE 92 + QG1 VAL 88 OK 100 100 100 100 2.9-4.4 1169=99, 1170/8282=72...(13) H PHE 92 - QG1 VAL 388 far 15 100 15 - 4.7-12.4 Violated in 0 structures by 0.00 A. Peak 2770 from c13no.peaks (9.83, 0.90, 21.81 ppm; 5.12 A increased from 4.82 A): 1 out of 1 assignment used, quality = 1.00: H GLU 76 + QG1 VAL 77 OK 100 100 100 100 4.5-5.2 1007/2.1=95, 294/2763=83...(8) Violated in 2 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 1 assignment used, quality = 0.97: H VAL 77 + HA VAL 77 OK 97 97 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2773 from c13no.peaks (8.04, 4.42, 62.23 ppm; 4.11 A): 1 out of 1 assignment used, quality = 0.87: H ARG 78 + HA VAL 77 OK 87 87 100 100 3.5-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 2774 from c13no.peaks (7.79, 2.19, 34.56 ppm; 3.82 A): 1 out of 1 assignment used, quality = 0.97: H VAL 77 + HB VAL 77 OK 97 97 100 100 3.2-3.7 1016=95, 1737/2.1=85...(9) Violated in 0 structures by 0.00 A. Peak 2775 from c13no.peaks (1.78, 2.19, 34.56 ppm; 3.89 A increased from 3.66 A): 1 out of 3 assignments used, quality = 0.87: HG2 ARG 78 + HB VAL 77 OK 87 90 100 97 2.5-4.2 2817/2.1=55, 2.9/2776=40...(8) QE MET 83 - HB VAL 77 far 2 97 3 - 4.2-6.1 HB3 ARG 74 - HB VAL 77 far 0 95 0 - 4.9-6.8 Violated in 3 structures by 0.05 A. Peak 2776 from c13no.peaks (1.52, 2.19, 34.56 ppm; 5.01 A increased from 4.22 A): 1 out of 4 assignments used, quality = 0.87: HB3 ARG 78 + HB VAL 77 OK 87 100 88 100 4.5-5.7 1729/2.1=96, 2.9/2775=86...(7) HG3 ARG 70 - HB VAL 77 far 0 100 0 - 9.5-10.6 HB3 LYS 80 - HB VAL 77 far 0 71 0 - 9.7-12.1 Violated in 3 structures by 0.10 A. Peak 2777 from c13no.peaks (2.35, 0.88, 20.20 ppm; 3.64 A): 0 out of 0 assignments used, quality = 0.00: Peak 2778 from c13no.peaks (2.21, 0.90, 21.81 ppm; 2.75 A): 1 out of 12 assignments used, quality = 0.81: HB VAL 77 + QG1 VAL 77 OK 81 81 100 100 2.1-2.1 2.1=100 HG3 GLU 113 - QG1 VAL 88 far 17 95 18 - 2.8-7.0 HG3 GLU 113 - QG1 VAL 388 far 0 95 0 - 3.7-12.5 HB2 MET 83 - QG1 VAL 77 far 0 99 0 - 5.6-8.4 HG2 PRO 98 - QG1 VAL 388 far 0 70 0 - 6.4-23.1 HG3 GLU 81 - QG1 VAL 88 far 0 98 0 - 6.8-9.7 HG3 GLU 81 - QG1 VAL 388 far 0 98 0 - 7.5-18.3 HB2 MET 83 - QG1 VAL 88 far 0 98 0 - 8.2-9.3 HG3 PRO 58 - QG1 VAL 388 far 0 88 0 - 8.4-14.0 HG3 PRO 58 - QG1 VAL 88 far 0 88 0 - 8.5-11.3 HG3 GLU 81 - QG1 VAL 77 far 0 99 0 - 9.0-12.8 HG3 GLU 41 - QG1 VAL 377 far 0 87 0 - 9.3-34.2 Violated in 0 structures by 0.00 A. Peak 2779 from c13no.peaks (2.37, 0.90, 21.81 ppm; 3.29 A increased from 3.10 A): 1 out of 15 assignments used, quality = 0.69: HG2 GLU 76 + QG1 VAL 77 OK 69 85 88 93 2.5-4.5 ~8159=33, 1015/2763=29...(10) HG2 GLN 101 - QG1 VAL 388 far 0 99 0 - 4.9-17.1 HG2 GLU 85 - QG1 VAL 88 far 0 77 0 - 5.5-7.3 HG2 GLU 67 - QG1 VAL 88 far 0 99 0 - 6.5-8.2 HG2 GLU 114 - QG1 VAL 88 far 0 77 0 - 6.5-10.0 HG3 GLU 60 - QG1 VAL 388 far 0 93 0 - 6.8-14.5 HB2 PRO 58 - QG1 VAL 88 far 0 70 0 - 7.3-10.3 HG2 GLU 67 - QG1 VAL 388 far 0 99 0 - 8.0-15.7 HG3 GLU 60 - QG1 VAL 88 far 0 93 0 - 8.0-10.4 QG GLU 99 - QG1 VAL 388 far 0 57 0 - 8.2-19.0 HG2 GLN 101 - QG1 VAL 88 far 0 99 0 - 8.2-12.2 HG2 GLU 85 - QG1 VAL 388 far 0 77 0 - 8.9-15.5 HG2 GLU 85 - QG1 VAL 77 far 0 78 0 - 8.9-13.4 HB2 PRO 58 - QG1 VAL 388 far 0 70 0 - 9.2-13.0 HG2 GLU 114 - QG1 VAL 388 far 0 77 0 - 9.7-16.2 Violated in 3 structures by 0.19 A. Peak 2780 from c13no.peaks (2.60, 1.70, 32.61 ppm; 5.16 A): 1 out of 1 assignment used, quality = 0.97: HG2 MET 83 + HB2 ARG 78 OK 97 97 100 100 3.2-4.4 2946/1.8=94, ~2953=70...(7) Violated in 0 structures by 0.00 A. Peak 2781 from c13no.peaks (2.76, 1.53, 32.61 ppm; 5.33 A): 1 out of 2 assignments used, quality = 0.97: HD3 ARG 78 + HB3 ARG 78 OK 97 97 100 100 2.7-3.4 3.9=100 QB PRO 40 - HB3 ARG 78 far 0 68 0 - 9.2-11.0 Violated in 0 structures by 0.00 A. Peak 2782 from c13no.peaks (1.71, 1.53, 32.61 ppm; 3.98 A): 1 out of 2 assignments used, quality = 1.00: HB2 ARG 78 + HB3 ARG 78 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2783 from c13no.peaks (2.35, 1.53, 32.61 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 2784 from c13no.peaks (3.06, 1.53, 32.61 ppm; 5.43 A): 1 out of 2 assignments used, quality = 1.00: HD2 ARG 78 + HB3 ARG 78 OK 100 100 100 100 2.1-2.5 3.9=100 HE2 LYS 80 - HB3 ARG 78 far 8 78 10 - 5.4-8.9 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 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2786 from c13no.peaks (0.89, 1.48, 30.22 ppm; 4.26 A): 2 out of 5 assignments used, quality = 0.99: QG1 VAL 77 + HG3 ARG 78 OK 91 99 93 99 2.7-5.2 ~2775=56, ~2817=52...(10) QG2 VAL 77 + HG3 ARG 78 OK 88 97 90 100 2.5-5.4 2817/1.8=77, 1729/2.9=69...(11) QD2 LEU 86 - HG3 ARG 78 far 0 99 0 - 6.8-10.3 QD2 LEU 86 - HG3 ARG 378 far 0 99 0 - 9.3-25.5 Violated in 0 structures by 0.00 A. Peak 2787 from c13no.peaks (4.64, 1.48, 30.22 ppm; 4.55 A): 1 out of 1 assignment used, quality = 0.99: HA ARG 78 + HG3 ARG 78 OK 99 99 100 100 2.5-3.1 4.1=100 Violated in 0 structures by 0.00 A. Peak 2788 from c13no.peaks (4.72, 1.48, 30.22 ppm; 4.99 A): 0 out of 0 assignments used, quality = 0.00: Peak 2789 from c13no.peaks (4.65, 1.77, 30.22 ppm; 4.80 A): 1 out of 1 assignment used, quality = 0.89: HA ARG 78 + HG2 ARG 78 OK 89 89 100 100 2.5-3.0 4.1=100 Violated in 0 structures by 0.00 A. Peak 2790 from c13no.peaks (4.74, 1.77, 30.22 ppm; 4.42 A): 0 out of 4 assignments used, quality = 0.00: HA PRO 97 - HB3 GLU 53 far 3 56 5 - 3.5-12.2 HA HIS 51 - HB3 GLU 353 far 1 58 3 - 4.7-17.0 HA HIS 51 - HB3 GLU 53 far 0 58 0 - 6.3-8.4 HA PRO 97 - HB3 GLU 353 far 0 56 0 - 9.3-18.3 Violated in 19 structures by 2.03 A. Peak 2791 from c13no.peaks (1.78, 1.48, 30.22 ppm; 3.37 A): 2 out of 6 assignments used, quality = 0.94: HG2 ARG 78 + HG3 ARG 78 OK 90 90 100 100 1.8-1.8 1.8=100 QE MET 83 + HG3 ARG 78 OK 41 97 45 94 3.5-5.8 1645/2.9=58, 1642/3.0=39...(12) HB3 ARG 74 - HG3 ARG 78 far 0 95 0 - 6.3-9.3 HB2 LEU 86 - HG3 ARG 78 far 0 83 0 - 9.2-12.2 HG LEU 86 - HG3 ARG 78 far 0 81 0 - 9.7-12.7 QB LEU 84 - HG3 ARG 78 far 0 60 0 - 9.7-10.7 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 1 assignment used, quality = 1.00: HB VAL 77 + HG3 ARG 78 OK 100 100 100 100 2.2-5.7 2775/1.8=99, ~2817=74...(10) Violated in 3 structures by 0.07 A. Peak 2793 from c13no.peaks (2.76, 1.48, 30.22 ppm; 4.59 A): 1 out of 2 assignments used, quality = 0.97: HD3 ARG 78 + HG3 ARG 78 OK 97 97 100 100 2.2-3.0 3.0=100 QB PRO 40 - HG3 ARG 78 far 0 68 0 - 8.9-11.8 Violated in 0 structures by 0.00 A. Peak 2794 from c13no.peaks (3.07, 2.77, 43.48 ppm; 3.41 A): 1 out of 3 assignments used, quality = 1.00: HD2 ARG 78 + HD3 ARG 78 OK 100 100 100 100 1.8-1.8 1.8=100 HE2 LYS 80 - HD3 ARG 78 far 0 95 0 - 7.2-11.9 HE2 LYS 80 - HD3 ARG 378 far 0 95 0 - 9.9-27.6 Violated in 0 structures by 0.00 A. Peak 2796 from c13no.peaks (2.78, 3.06, 43.48 ppm; 3.45 A): 1 out of 7 assignments used, quality = 0.99: HD3 ARG 78 + HD2 ARG 78 OK 99 99 100 100 1.8-1.8 1.8=100 QB TYR 52 - HD3 ARG 366 far 0 70 0 - 8.1-18.5 QB TYR 52 - HD2 ARG 366 far 0 67 0 - 8.5-18.9 HB2 ASP 120 - HD3 ARG 366 far 0 45 0 - 8.9-22.5 HB3 TRP 72 - HD3 ARG 366 far 0 57 0 - 8.9-23.4 HB3 TRP 72 - HD2 ARG 66 far 0 54 0 - 9.1-12.9 HB3 TRP 72 - HD2 ARG 366 far 0 54 0 - 9.2-24.6 Violated in 0 structures by 0.00 A. Peak 2797 from c13no.peaks (1.78, 2.77, 43.48 ppm; 3.82 A): 2 out of 6 assignments used, quality = 0.95: HG2 ARG 78 + HD3 ARG 78 OK 90 90 100 100 2.2-2.9 3.0=100 QE MET 83 + HD3 ARG 78 OK 50 97 55 94 3.7-5.0 1642/1.8=63, 1645/3.9=54...(8) HB3 ARG 74 - HD3 ARG 78 far 0 95 0 - 6.8-9.9 HB2 LEU 86 - HD3 ARG 78 far 0 83 0 - 7.2-10.4 HG LEU 86 - HD3 ARG 78 far 0 81 0 - 8.0-10.7 QB LEU 84 - HD3 ARG 78 far 0 60 0 - 8.8-10.4 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 2 assignments used, quality = 1.00: HB2 ARG 78 + HD3 ARG 78 OK 100 100 100 100 2.5-3.8 3.9=100 Violated in 0 structures by 0.00 A. Peak 2799 from c13no.peaks (1.48, 2.77, 43.48 ppm; 3.92 A): 1 out of 3 assignments used, quality = 1.00: HG3 ARG 78 + HD3 ARG 78 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LYS 80 - HD3 ARG 78 far 0 85 0 - 9.1-10.9 Violated in 0 structures by 0.00 A. Peak 2800 from c13no.peaks (1.53, 2.77, 43.48 ppm; 3.98 A): 1 out of 3 assignments used, quality = 1.00: HB3 ARG 78 + HD3 ARG 78 OK 100 100 100 100 2.7-3.4 3.9=100 HG3 ARG 70 - HD3 ARG 78 far 0 100 0 - 9.3-12.5 Violated in 0 structures by 0.00 A. Peak 2801 from c13no.peaks (0.68, 2.77, 43.48 ppm; 4.41 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 86 - HD3 ARG 78 far 0 98 0 - 5.5-7.3 Violated in 20 structures by 1.78 A. Peak 2802 from c13no.peaks (0.89, 2.77, 43.48 ppm; 5.10 A increased from 4.80 A): 2 out of 4 assignments used, quality = 0.99: QG2 VAL 77 + HD3 ARG 78 OK 97 97 100 100 2.7-4.9 2817/3.0=82, 1729/3.9=74...(10) QG1 VAL 77 + HD3 ARG 78 OK 61 99 63 99 2.6-6.3 ~2775=59, ~2817=55...(7) QD2 LEU 86 - HD3 ARG 78 far 15 99 15 - 5.3-8.7 Violated in 0 structures by 0.00 A. Peak 2803 from c13no.peaks (2.14, 3.06, 43.48 ppm; 4.99 A): 3 out of 32 assignments used, quality = 0.98: HG3 MET 83 + HD2 ARG 78 OK 95 99 100 96 2.4-4.2 3.3/1642=70, 2953/3.9=62...(5) QB GLU 67 + HD3 ARG 66 OK 44 48 93 100 2.6-5.8 2235/2.5=82, ~949=49...(8) QB GLU 67 + HD2 ARG 66 OK 31 46 68 99 2.9-5.8 2235/2.5=82, ~2456=44...(9) HB3 GLN 64 - HD3 ARG 366 far 5 70 8 - 2.2-20.0 QG GLU 53 - HD3 ARG 366 far 5 67 8 - 3.6-21.9 HB3 GLN 64 - HD2 ARG 366 far 3 68 5 - 3.7-21.2 QG GLU 53 - HD2 ARG 366 far 3 64 5 - 4.8-22.9 QG GLU 90 - HD3 ARG 366 far 2 70 3 - 4.7-20.0 QB GLU 114 - HD3 ARG 366 far 2 34 5 - 4.8-19.6 QG GLU 90 - HD2 ARG 366 far 2 67 3 - 5.6-20.8 HB2 GLU 60 - HD3 ARG 366 far 1 55 3 - 4.6-17.9 QB GLU 85 - HD3 ARG 66 far 0 50 0 - 5.6-10.0 QB GLU 85 - HD2 ARG 366 far 0 48 0 - 5.7-20.1 QB GLU 67 - HD3 ARG 366 far 0 48 0 - 5.7-18.0 HB3 GLN 64 - HD3 ARG 66 far 0 70 0 - 5.9-9.5 QB GLU 114 - HD2 ARG 366 far 0 32 0 - 5.9-19.6 HB2 GLU 60 - HD2 ARG 366 far 0 53 0 - 6.0-19.3 QB GLU 85 - HD2 ARG 66 far 0 48 0 - 6.2-9.4 QB GLU 85 - HD3 ARG 366 far 0 50 0 - 6.3-19.4 QB GLU 67 - HD2 ARG 366 far 0 46 0 - 6.6-18.5 QB GLU 114 - HD2 ARG 66 far 0 32 0 - 6.7-18.6 HB2 LEU 68 - HD2 ARG 66 far 0 51 0 - 6.8-10.9 HB2 LEU 68 - HD3 ARG 66 far 0 53 0 - 6.9-10.5 HB2 LEU 68 - HD3 ARG 366 far 0 53 0 - 7.1-20.2 HB3 GLN 64 - HD2 ARG 66 far 0 68 0 - 7.3-9.3 QB GLU 114 - HD3 ARG 66 far 0 34 0 - 7.3-18.5 HB2 LEU 68 - HD2 ARG 366 far 0 51 0 - 7.7-21.5 QB GLN 71 - HD2 ARG 66 far 0 68 0 - 8.1-12.5 QB GLU 85 - HD2 ARG 78 far 0 81 0 - 8.3-9.9 QB GLN 71 - HD3 ARG 66 far 0 70 0 - 8.7-12.0 QG GLU 53 - HD3 ARG 66 far 0 67 0 - 9.7-16.6 HB2 GLU 60 - HD3 ARG 66 far 0 55 0 - 10.0-13.1 Violated in 0 structures by 0.00 A. Peak 2804 from c13no.peaks (1.78, 3.06, 43.48 ppm; 3.58 A): 2 out of 27 assignments used, quality = 0.99: QE MET 83 + HD2 ARG 78 OK 91 97 100 95 3.5-4.1 1642=57, 1645/2806=51...(9) HG2 ARG 78 + HD2 ARG 78 OK 90 90 100 100 2.5-3.0 3.0=100 QB ARG 48 - HD2 ARG 366 far 8 68 13 - 1.9-23.3 QB ARG 48 - HD3 ARG 366 far 7 71 10 - 2.2-22.2 QB LEU 84 - HD3 ARG 66 far 2 35 5 - 3.1-6.3 HB3 GLU 53 - HD3 ARG 366 far 2 69 3 - 2.2-24.5 HB3 GLU 53 - HD2 ARG 366 far 2 66 3 - 3.6-25.6 QB LEU 84 - HD2 ARG 66 far 1 34 3 - 3.9-5.9 HG LEU 87 - HD3 ARG 366 far 0 45 0 - 5.0-19.0 HG LEU 87 - HD2 ARG 366 far 0 43 0 - 5.5-19.6 HB2 LEU 86 - HD3 ARG 366 far 0 52 0 - 6.4-24.1 HB2 LEU 86 - HD2 ARG 78 far 0 83 0 - 6.9-9.6 QE MET 83 - HD2 ARG 66 far 0 62 0 - 6.9-10.1 HG LEU 86 - HD2 ARG 78 far 0 81 0 - 7.1-10.0 HG LEU 87 - HD2 ARG 66 far 0 43 0 - 7.2-11.5 HB3 ARG 74 - HD2 ARG 78 far 0 95 0 - 7.3-9.4 HG LEU 86 - HD3 ARG 366 far 0 50 0 - 7.4-24.4 QE MET 83 - HD3 ARG 66 far 0 65 0 - 7.6-10.1 HB2 LEU 86 - HD2 ARG 366 far 0 50 0 - 7.6-25.2 HB2 LEU 45 - HD3 ARG 366 far 0 35 0 - 7.6-27.6 QB LEU 84 - HD2 ARG 366 far 0 34 0 - 7.9-18.3 HB2 LEU 45 - HD2 ARG 366 far 0 34 0 - 8.1-28.7 QB LEU 84 - HD3 ARG 366 far 0 35 0 - 8.3-17.1 HG LEU 87 - HD3 ARG 66 far 0 45 0 - 8.4-11.3 QB LEU 84 - HD2 ARG 78 far 0 60 0 - 8.4-9.1 HG LEU 86 - HD2 ARG 366 far 0 48 0 - 8.6-24.3 HG LEU 87 - HD2 ARG 78 far 0 73 0 - 10.0-12.0 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 11 assignments used, quality = 1.00: HG3 ARG 78 + HD2 ARG 78 OK 100 100 100 100 2.4-2.9 3.0=100 HB3 LYS 80 - HD2 ARG 66 far 3 51 5 - 3.8-8.0 HB3 LYS 80 - HD3 ARG 66 far 0 53 0 - 4.4-8.8 HB2 ARG 44 - HD2 ARG 366 far 0 44 0 - 5.5-26.0 HB2 ARG 44 - HD3 ARG 366 far 0 46 0 - 5.7-24.6 HB3 LYS 80 - HD3 ARG 366 far 0 53 0 - 8.1-20.0 HB3 LYS 80 - HD2 ARG 78 far 0 85 0 - 8.3-10.0 HB3 LYS 80 - HD2 ARG 366 far 0 51 0 - 9.1-19.7 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 21 assignments used, quality = 0.99: HB3 ARG 78 + HD2 ARG 78 OK 99 100 100 100 2.1-2.5 3.9=83, 1.8/2807=71...(10) QB ALA 63 - HD2 ARG 66 poor 12 54 23 - 3.5-5.8 QB ALA 63 - HD3 ARG 66 far 10 57 18 - 3.3-5.8 HG3 ARG 70 - HD2 ARG 66 far 0 67 0 - 4.7-9.0 QB ALA 63 - HD3 ARG 366 far 0 57 0 - 4.9-14.5 QB ALA 63 - HD2 ARG 366 far 0 54 0 - 4.9-14.0 QB ALA 117 - HD3 ARG 366 far 0 66 0 - 5.4-17.8 HG3 ARG 70 - HD3 ARG 66 far 0 70 0 - 5.8-8.9 QB ALA 117 - HD2 ARG 366 far 0 63 0 - 6.4-18.2 QB ALA 117 - HD2 ARG 66 far 0 63 0 - 6.5-17.7 HB3 LEU 68 - HD3 ARG 366 far 0 57 0 - 6.8-21.8 HB3 LEU 68 - HD2 ARG 66 far 0 54 0 - 7.0-10.8 HB3 LEU 68 - HD2 ARG 366 far 0 54 0 - 7.0-23.0 QB ALA 117 - HD3 ARG 66 far 0 66 0 - 7.5-17.2 HB3 LEU 68 - HD3 ARG 66 far 0 57 0 - 8.0-10.6 HG3 ARG 70 - HD2 ARG 78 far 0 100 0 - 9.0-11.1 HB2 LEU 96 - HD2 ARG 366 far 0 61 0 - 9.5-25.1 HB2 LEU 96 - HD3 ARG 366 far 0 63 0 - 9.8-24.6 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 14 assignments used, quality = 0.99: HB2 ARG 78 + HD2 ARG 78 OK 99 100 100 100 2.3-3.0 3.9=89, 1.8/2806=76...(7) QB GLN 91 - HD3 ARG 366 far 9 50 18 - 1.8-16.8 HB3 LEU 87 - HD3 ARG 366 far 9 58 15 - 2.8-19.2 QB GLN 91 - HD2 ARG 366 far 8 48 18 - 2.6-17.7 HB3 LEU 87 - HD2 ARG 366 far 6 56 10 - 3.1-20.4 QB GLN 91 - HD2 ARG 66 far 0 48 0 - 7.0-10.9 QB GLN 91 - HD3 ARG 66 far 0 50 0 - 8.2-11.3 HB3 LEU 87 - HD2 ARG 66 far 0 56 0 - 8.3-11.6 HG LEU 89 - HD2 ARG 366 far 0 39 0 - 8.8-21.9 HG LEU 89 - HD3 ARG 366 far 0 41 0 - 9.1-21.4 HG LEU 89 - HD2 ARG 66 far 0 39 0 - 9.2-15.1 HG LEU 89 - HD3 ARG 66 far 0 41 0 - 9.3-15.6 HB3 LEU 87 - HD3 ARG 66 far 0 58 0 - 9.4-12.0 Violated in 0 structures by 0.00 A. Peak 2808 from c13no.peaks (0.89, 3.06, 43.48 ppm; 4.74 A increased from 4.47 A): 2 out of 25 assignments used, quality = 0.94: QG2 VAL 77 + HD2 ARG 78 OK 92 97 95 100 3.0-5.6 2817/3.0=74, 1729/3.9=67...(11) QG1 VAL 88 + HD2 ARG 66 OK 22 62 35 100 2.4-6.6 2426/3.2=74, 8198/2.5=72...(11) QG1 VAL 77 - HD2 ARG 78 far 15 99 15 - 3.6-6.5 QG1 VAL 88 - HD3 ARG 66 poor 13 65 20 - 3.9-7.0 QD2 LEU 86 - HD2 ARG 78 lone 0 99 25 1 4.6-8.1 QD2 LEU 86 - HD3 ARG 366 far 0 69 0 - 5.4-19.4 QG1 VAL 88 - HD3 ARG 366 far 0 65 0 - 5.9-12.1 QG1 VAL 88 - HD2 ARG 366 far 0 62 0 - 6.0-13.3 QD2 LEU 86 - HD2 ARG 366 far 0 66 0 - 6.7-19.9 QD2 LEU 118 - HD3 ARG 366 far 0 53 0 - 7.2-20.4 QD2 LEU 118 - HD2 ARG 366 far 0 51 0 - 8.5-20.3 QQG VAL 104 - HD2 ARG 66 far 0 43 0 - 8.9-15.6 QD2 LEU 86 - HD2 ARG 66 far 0 66 0 - 9.0-12.8 QD2 LEU 86 - HD2 ARG 378 far 0 99 0 - 9.1-24.6 QD2 LEU 86 - HD3 ARG 66 far 0 69 0 - 9.1-12.5 QD2 LEU 118 - HD2 ARG 66 far 0 51 0 - 9.2-19.4 QQG VAL 104 - HD3 ARG 366 far 0 45 0 - 9.7-18.5 HB3 LEU 96 - HD3 ARG 366 far 0 45 0 - 9.7-24.0 HB3 LEU 96 - HD2 ARG 366 far 0 43 0 - 9.8-24.4 QQG VAL 104 - HD3 ARG 66 far 0 45 0 - 9.9-15.7 QQG VAL 104 - HD2 ARG 366 far 0 43 0 - 10.0-18.7 QD2 LEU 118 - HD3 ARG 66 far 0 53 0 - 10.0-19.2 Violated in 3 structures by 0.06 A. Peak 2809 from c13no.peaks (0.68, 3.06, 43.48 ppm; 4.50 A): 0 out of 7 assignments used, quality = 0.00: QD1 LEU 86 - HD2 ARG 78 far 5 98 5 - 4.8-6.7 QD1 LEU 86 - HD3 ARG 366 far 0 67 0 - 7.6-21.5 QD1 LEU 86 - HD2 ARG 366 far 0 64 0 - 8.1-21.6 QD1 LEU 86 - HD2 ARG 378 far 0 98 0 - 9.4-24.5 Violated in 20 structures by 1.09 A. Peak 2810 from c13no.peaks (4.74, 2.77, 43.48 ppm; 4.25 A): 0 out of 0 assignments used, quality = 0.00: Peak 2812 from c13no.peaks (3.68, 2.77, 43.48 ppm; 5.50 A increased from 5.28 A): 1 out of 2 assignments used, quality = 0.33: HA MET 83 + HD3 ARG 78 OK 33 89 58 65 4.7-6.4 ~1067=54, 5.4/2797=23 HD3 PRO 40 - HD3 ARG 78 far 0 87 0 - 9.0-13.8 Violated in 18 structures by 0.64 A. Peak 2813 from c13no.peaks (4.74, 3.06, 43.48 ppm; 3.67 A): 0 out of 2 assignments used, quality = 0.00: HA HIS 51 - HD2 ARG 366 far 0 62 0 - 5.9-24.4 HA HIS 51 - HD3 ARG 366 far 0 65 0 - 6.1-23.1 Violated in 20 structures by 16.99 A. Peak 2814 from c13no.peaks (1.48, 1.77, 30.22 ppm; 3.27 A): 1 out of 4 assignments used, quality = 1.00: HG3 ARG 78 + HG2 ARG 78 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LYS 80 - HB3 GLU 353 far 0 60 0 - 7.4-30.7 HB3 LYS 80 - HG2 ARG 78 far 0 85 0 - 9.0-10.9 Violated in 0 structures by 0.00 A. Peak 2815 from c13no.peaks (1.53, 1.77, 30.22 ppm; 3.36 A): 1 out of 10 assignments used, quality = 1.00: HB3 ARG 78 + HG2 ARG 78 OK 100 100 100 100 2.5-3.0 2.9=100 QB ALA 63 - HB3 GLU 353 far 6 63 10 - 1.7-15.3 QB ALA 63 - HB3 GLU 53 far 0 63 0 - 6.1-12.8 HB3 LEU 68 - HB3 GLU 353 far 0 63 0 - 6.7-25.1 HB2 LEU 96 - HB3 GLU 53 far 0 71 0 - 7.5-12.8 HG3 ARG 70 - HB3 GLU 353 far 0 77 0 - 7.9-30.7 QB ALA 117 - HB3 GLU 353 far 0 73 0 - 8.2-15.7 HB2 LEU 96 - HB3 GLU 353 far 0 71 0 - 8.3-17.3 HG3 ARG 70 - HG2 ARG 78 far 0 100 0 - 9.6-12.3 Violated in 0 structures by 0.00 A. Peak 2816 from c13no.peaks (1.71, 1.77, 30.22 ppm; 3.01 A increased from 2.83 A): 1 out of 5 assignments used, quality = 1.00: HB2 ARG 78 + HG2 ARG 78 OK 100 100 100 100 2.3-3.0 2.9=100 QB GLN 91 - HB3 GLU 353 far 0 56 0 - 6.4-19.9 QG ARG 124 - HB3 GLU 353 far 0 46 0 - 6.9-23.2 HB3 LEU 87 - HB3 GLU 353 far 0 65 0 - 9.6-25.1 Violated in 3 structures by 0.00 A. Peak 2817 from c13no.peaks (0.89, 1.77, 30.22 ppm; 4.24 A increased from 3.99 A): 1 out of 19 assignments used, quality = 0.97: QG2 VAL 77 + HG2 ARG 78 OK 97 97 100 100 2.1-4.4 2.1/2775=72, 1729/2.9=68...(11) QG1 VAL 77 - HG2 ARG 78 poor 20 99 20 - 1.6-5.3 QD1 ILE 100 - HB3 GLU 353 far 0 65 0 - 5.3-14.1 QG1 VAL 88 - HB3 GLU 353 far 0 72 0 - 5.4-17.1 QD1 ILE 100 - HB3 GLU 53 far 0 65 0 - 5.8-9.3 QD2 LEU 86 - HG2 ARG 78 far 0 99 0 - 6.8-10.4 QG2 ILE 100 - HB3 GLU 353 far 0 77 0 - 7.3-14.9 HB3 LEU 96 - HB3 GLU 53 far 0 50 0 - 7.4-12.8 QG2 ILE 100 - HB3 GLU 53 far 0 77 0 - 7.5-10.8 QD2 LEU 122 - HB3 GLU 353 far 0 42 0 - 7.5-20.5 HB3 LEU 96 - HB3 GLU 353 far 0 50 0 - 7.6-15.9 QD1 LEU 122 - HB3 GLU 353 far 0 44 0 - 8.1-18.6 QQG VAL 104 - HB3 GLU 53 far 0 50 0 - 9.1-12.1 QD2 LEU 122 - HB3 GLU 53 far 0 42 0 - 9.1-16.1 QQG VAL 104 - HB3 GLU 353 far 0 50 0 - 9.3-15.2 QD1 LEU 122 - HB3 GLU 53 far 0 44 0 - 9.4-14.5 QD2 LEU 86 - HG2 ARG 378 far 0 99 0 - 9.5-26.7 QG1 VAL 88 - HB3 GLU 53 far 0 72 0 - 9.9-15.0 Violated in 1 structures by 0.01 A. Peak 2818 from c13no.peaks (2.76, 1.77, 30.22 ppm; 4.62 A): 1 out of 4 assignments used, quality = 0.97: HD3 ARG 78 + HG2 ARG 78 OK 97 97 100 100 2.2-2.9 3.0=100 QB TYR 52 - HB3 GLU 353 far 1 54 3 - 3.2-11.2 QB TYR 52 - HB3 GLU 53 far 1 54 3 - 5.1-6.5 QB PRO 40 - HG2 ARG 78 far 0 68 0 - 9.7-12.3 Violated in 0 structures by 0.00 A. Peak 2819 from c13no.peaks (3.07, 1.77, 30.22 ppm; 4.23 A): 1 out of 5 assignments used, quality = 1.00: HD2 ARG 78 + HG2 ARG 78 OK 100 100 100 100 2.5-3.0 3.0=100 HD2 ARG 66 - HB3 GLU 353 far 1 56 3 - 3.6-25.6 HE2 LYS 80 - HG2 ARG 78 far 0 95 0 - 7.8-11.4 HE2 LYS 80 - HB3 GLU 353 far 0 69 0 - 8.4-32.6 HB3 PHE 92 - HB3 GLU 353 far 0 63 0 - 8.7-18.8 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 3 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 78 far 0 100 0 - 9.5-11.6 Violated in 0 structures by 0.00 A. Peak 2821 from c13no.peaks (1.48, 1.70, 32.61 ppm; 4.01 A): 1 out of 3 assignments used, quality = 1.00: HG3 ARG 78 + HB2 ARG 78 OK 100 100 100 100 2.3-3.0 2.9=100 HB3 LYS 80 - HB2 ARG 78 far 0 85 0 - 8.0-8.9 Violated in 0 structures by 0.00 A. Peak 2822 from c13no.peaks (1.78, 1.53, 32.61 ppm; 4.03 A): 2 out of 5 assignments used, quality = 1.00: QE MET 83 + HB3 ARG 78 OK 100 100 100 100 2.2-3.4 1645=95, 1642/3.9=47...(14) HG2 ARG 78 + HB3 ARG 78 OK 99 99 100 100 2.5-3.0 2.9=100 HB3 ARG 74 - HB3 ARG 78 far 0 78 0 - 6.8-8.0 QB LEU 84 - HB3 ARG 78 far 0 83 0 - 7.7-8.3 HB2 LEU 86 - HB3 ARG 78 far 0 97 0 - 7.7-10.6 Violated in 0 structures by 0.00 A. Peak 2823 from c13no.peaks (2.60, 1.53, 32.61 ppm; 5.29 A): 1 out of 3 assignments used, quality = 0.97: HG2 MET 83 + HB3 ARG 78 OK 97 97 100 100 2.1-3.3 3.3/1645=92, 2780/1.8=84...(8) HB2 CYS 69 - HB3 ARG 78 far 0 100 0 - 8.8-10.1 HD3 ARG 44 - HB3 ARG 378 far 0 100 0 - 9.7-33.5 Violated in 0 structures by 0.00 A. Peak 2824 from c13no.peaks (8.03, 1.53, 32.61 ppm; 4.77 A): 1 out of 2 assignments used, quality = 1.00: H ARG 78 + HB3 ARG 78 OK 100 100 100 100 2.6-3.0 4.0=100 H LEU 84 - HB3 ARG 78 far 0 87 0 - 6.0-6.5 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 1 assignment used, quality = 0.96: H SER 79 + HB3 ARG 78 OK 96 96 100 100 1.9-2.4 4.6=100 Violated in 0 structures by 0.00 A. Peak 2826 from c13no.peaks (8.03, 1.70, 32.61 ppm; 4.66 A): 1 out of 2 assignments used, quality = 1.00: H ARG 78 + HB2 ARG 78 OK 100 100 100 100 3.7-3.9 4.0=100 H LEU 84 - HB2 ARG 78 far 0 87 0 - 6.9-7.6 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 1 assignment used, quality = 0.96: H SER 79 + HB2 ARG 78 OK 96 96 100 100 1.7-1.9 4.6=100 Violated in 0 structures by 0.00 A. Peak 2828 from c13no.peaks (7.81, 1.70, 32.61 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 2829 from c13no.peaks (8.03, 1.77, 30.22 ppm; 4.43 A): 1 out of 5 assignments used, quality = 1.00: H ARG 78 + HG2 ARG 78 OK 100 100 100 100 2.6-4.2 1026/2.9=80, 3.0/272=78...(10) H LEU 84 - HG2 ARG 78 far 0 87 0 - 8.4-9.3 H ARG 124 - HB3 GLU 353 far 0 42 0 - 8.6-23.8 H LEU 84 - HB3 GLU 353 far 0 62 0 - 9.4-29.1 H CYS 49 - HB3 GLU 353 far 0 78 0 - 9.5-23.6 Violated in 0 structures by 0.00 A. Peak 2830 from c13no.peaks (8.55, 1.77, 30.22 ppm; 4.48 A): 1 out of 3 assignments used, quality = 0.95: H SER 79 + HG2 ARG 78 OK 95 96 100 100 4.1-4.3 1035/2.9=76, 5.0=73...(7) H GLU 60 - HB3 GLU 53 far 5 50 10 - 4.5-11.6 H GLU 60 - HB3 GLU 353 far 0 50 0 - 6.2-13.4 Violated in 0 structures by 0.00 A. Peak 2831 from c13no.peaks (8.04, 1.48, 30.22 ppm; 4.62 A): 1 out of 2 assignments used, quality = 0.96: H ARG 78 + HG3 ARG 78 OK 96 96 100 100 2.6-4.3 4.9=82, 1026/2.9=81...(13) H LEU 84 - HG3 ARG 78 far 0 98 0 - 8.1-9.2 Violated in 0 structures by 0.00 A. Peak 2832 from c13no.peaks (7.79, 1.48, 30.22 ppm; 5.50 A): 1 out of 1 assignment used, quality = 0.93: H VAL 77 + HG3 ARG 78 OK 93 93 100 99 4.1-6.0 295/2831=77, 1019/2.9=77...(6) Violated in 4 structures by 0.09 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 4.0-4.4 5.0=100 Violated in 0 structures by 0.00 A. Peak 2834 from c13no.peaks (8.43, 1.48, 30.22 ppm; 5.22 A): 0 out of 0 assignments used, quality = 0.00: Peak 2835 from c13no.peaks (8.04, 3.06, 43.48 ppm; 5.47 A): 1 out of 8 assignments used, quality = 0.96: H ARG 78 + HD2 ARG 78 OK 96 96 100 100 3.8-4.8 1020=95, 1026/2806=85...(11) H CYS 49 - HD3 ARG 366 far 6 65 10 - 4.9-23.5 H LEU 84 - HD3 ARG 66 far 2 67 3 - 5.9-9.6 H CYS 49 - HD2 ARG 366 far 2 62 3 - 5.8-24.7 H LEU 84 - HD2 ARG 66 far 0 64 0 - 6.5-9.1 H LEU 84 - HD2 ARG 78 far 0 98 0 - 6.7-7.2 H LEU 84 - HD2 ARG 366 far 0 64 0 - 9.3-22.7 H LEU 84 - HD3 ARG 366 far 0 67 0 - 9.5-22.0 Violated in 0 structures by 0.00 A. Peak 2836 from c13no.peaks (7.86, 3.06, 43.48 ppm; 5.50 A): 0 out of 21 assignments used, quality = 0.00: H GLU 114 - HD2 ARG 66 far 4 37 10 - 5.2-17.8 H GLU 114 - HD3 ARG 366 far 3 39 8 - 4.8-18.9 H GLU 85 - HD3 ARG 66 far 1 58 3 - 5.3-9.6 H GLU 114 - HD2 ARG 366 far 1 37 3 - 5.4-18.9 H GLU 114 - HD3 ARG 66 far 0 39 0 - 6.3-17.6 H GLN 82 - HD2 ARG 78 far 0 99 0 - 6.5-7.3 H GLU 85 - HD2 ARG 66 far 0 56 0 - 6.5-8.9 HE21 GLN 71 - HD3 ARG 66 far 0 68 0 - 6.8-10.6 HE21 GLN 71 - HD2 ARG 66 far 0 66 0 - 6.8-10.8 H GLN 82 - HD3 ARG 66 far 0 68 0 - 7.2-11.9 H GLU 85 - HD2 ARG 366 far 0 56 0 - 8.0-22.6 H GLN 82 - HD3 ARG 366 far 0 68 0 - 8.0-22.0 H GLN 82 - HD2 ARG 66 far 0 66 0 - 8.0-11.0 H GLU 85 - HD2 ARG 78 far 0 90 0 - 8.1-9.3 H GLN 82 - HD2 ARG 366 far 0 66 0 - 8.4-22.1 H GLU 85 - HD3 ARG 366 far 0 58 0 - 8.4-21.3 H LEU 118 - HD3 ARG 366 far 0 46 0 - 8.5-22.7 HE21 GLN 71 - HD3 ARG 366 far 0 68 0 - 9.1-24.1 HE21 GLN 71 - HD2 ARG 366 far 0 66 0 - 9.3-25.1 H ALA 43 - HD3 ARG 366 far 0 71 0 - 9.7-27.0 H LEU 118 - HD2 ARG 366 far 0 44 0 - 9.9-22.5 Violated in 17 structures by 0.37 A. Peak 2837 from c13no.peaks (8.04, 2.77, 43.48 ppm; 5.50 A): 1 out of 2 assignments used, quality = 0.96: H ARG 78 + HD3 ARG 78 OK 96 96 100 100 3.9-5.3 1021=95, 1020/1.8=89...(11) H LEU 84 - HD3 ARG 78 far 0 98 0 - 7.2-8.6 Violated in 0 structures by 0.00 A. Peak 2838 from c13no.peaks (8.55, 2.77, 43.48 ppm; 5.50 A): 1 out of 1 assignment used, quality = 0.96: H SER 79 + HD3 ARG 78 OK 96 96 100 100 3.9-5.0 1029/1.8=92, 1030=91...(8) Violated in 0 structures by 0.00 A. Peak 2839 from c13no.peaks (8.55, 3.06, 43.48 ppm; 5.50 A): 1 out of 5 assignments used, quality = 0.96: H SER 79 + HD2 ARG 78 OK 96 96 100 100 3.6-4.4 1029=95, 2830/3.0=86...(10) H GLU 60 - HD2 ARG 366 far 0 43 0 - 6.4-19.1 H GLU 60 - HD3 ARG 366 far 0 45 0 - 6.5-18.3 H GLU 60 - HD2 ARG 66 far 0 43 0 - 8.5-13.8 H GLU 60 - HD3 ARG 66 far 0 45 0 - 8.9-12.7 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 6 assignments used, quality = 1.00: HB2 SER 79 + HB3 SER 79 OK 100 100 100 100 1.8-1.8 1.8=100 HA SER 79 + HB3 SER 79 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 SER 79 - HB3 SER 379 far 0 100 0 - 5.8-23.9 HA SER 79 - HB3 SER 379 far 0 100 0 - 6.7-24.8 HA PHE 47 - HB3 SER 379 far 0 83 0 - 8.7-30.5 HA VAL 77 - HB3 SER 79 far 0 73 0 - 9.0-9.9 Violated in 0 structures by 0.00 A. Peak 2842 from c13no.peaks (4.00, 4.45, 65.81 ppm; 4.06 A): 1 out of 6 assignments used, quality = 0.99: HB3 SER 79 + HB2 SER 79 OK 99 99 100 100 1.8-1.8 1.8=100 HB3 SER 79 - HB2 SER 379 far 0 99 0 - 5.8-23.9 HB3 SER 111 - HB2 SER 79 far 0 97 0 - 8.3-16.8 HA ARG 46 - HB2 SER 379 far 0 76 0 - 8.3-36.1 HD2 PRO 75 - HB2 SER 79 far 0 100 0 - 9.2-10.1 HA GLN 71 - HB2 SER 379 far 0 71 0 - 9.8-31.0 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 HB3 SER 79 - HA SER 379 far 0 99 0 - 6.7-24.8 HD2 PRO 75 - HA SER 79 far 0 100 0 - 7.2-8.2 HA GLN 71 - HA SER 379 far 0 71 0 - 8.8-28.9 HB3 SER 111 - HA SER 79 far 0 97 0 - 9.2-18.2 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 2 assignments used, quality = 0.96: H LYS 80 + HB3 SER 79 OK 96 96 100 100 2.9-4.2 4.1=100 H LYS 80 - HB3 SER 379 far 0 96 0 - 5.9-24.0 Violated in 0 structures by 0.00 A. Peak 2846 from c13no.peaks (8.71, 4.00, 65.81 ppm; 5.42 A): 1 out of 2 assignments used, quality = 0.98: H GLU 81 + HB3 SER 79 OK 98 99 100 99 2.6-4.2 346=88, 334/4.1=75...(5) H GLU 81 - HB3 SER 379 far 2 99 3 - 5.4-22.6 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 4 assignments used, quality = 0.99: H SER 79 + HB3 SER 79 OK 99 99 100 100 2.3-3.5 3.7=100 H GLY 39 - HB3 SER 379 far 0 57 0 - 8.9-37.0 H SER 79 - HB3 SER 379 far 0 99 0 - 9.1-25.4 H GLN 105 - HB3 SER 379 far 0 60 0 - 9.4-34.7 Violated in 0 structures by 0.00 A. Peak 2848 from c13no.peaks (1.17, 1.50, 33.50 ppm; 4.05 A): 1 out of 4 assignments used, quality = 1.00: HG3 LYS 80 + HB3 LYS 80 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 LYS 80 - HB3 LYS 380 far 0 100 0 - 9.7-18.9 Violated in 0 structures by 0.00 A. Peak 2849 from c13no.peaks (0.74, 1.50, 33.50 ppm; 4.84 A): 1 out of 11 assignments used, quality = 0.99: QD1 LEU 84 + HB3 LYS 80 OK 99 100 100 100 2.6-4.9 2860/1.8=84, 2853/3.3=58...(12) ?HB3 LEU 73 - HB3 LYS 80 far 2 95 3 - 5.0-8.4 QD1 LEU 87 - HB3 LYS 380 far 0 100 0 - 5.6-19.0 QD1 LEU 87 - HB3 LYS 80 far 0 100 0 - 6.3-9.0 QD2 LEU 45 - HB3 LYS 380 far 0 96 0 - 6.7-27.1 QD2 LEU 89 - HB3 LYS 380 far 0 100 0 - 8.0-19.0 QD1 LEU 84 - HB3 LYS 380 far 0 100 0 - 8.7-17.1 QD2 LEU 89 - HB3 LYS 80 far 0 100 0 - 8.7-13.7 QD1 LEU 65 - HB3 LYS 80 far 0 96 0 - 8.8-11.3 QD1 LEU 65 - HB3 LYS 380 far 0 96 0 - 9.3-17.0 Violated in 2 structures by 0.03 A. Peak 2850 from c13no.peaks (1.88, 1.50, 33.50 ppm; 3.55 A): 1 out of 6 assignments used, quality = 1.00: HB2 LYS 80 + HB3 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 QB ARG 66 - HB3 LYS 80 far 5 90 5 - 3.1-6.1 QB ALA 61 - HB3 LYS 380 far 0 90 0 - 7.5-17.9 HB2 LYS 80 - HB3 LYS 380 far 0 100 0 - 7.8-19.8 HB3 PRO 109 - HB3 LYS 80 far 0 98 0 - 9.6-20.6 QB ARG 66 - HB3 LYS 380 far 0 90 0 - 9.6-15.3 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 13 assignments used, quality = 0.76: QD LYS 80 + HB3 LYS 80 OK 76 76 100 100 1.9-3.5 3.3=100 QB LEU 84 - HB3 LYS 80 poor 20 98 20 - 3.4-5.3 QE MET 83 - HB3 LYS 80 poor 18 98 23 82 3.2-5.8 1639/3.0=61, 1650/4.0=27...(4) HG2 ARG 70 - HB3 LYS 80 far 12 83 15 - 4.0-7.3 HB2 LEU 86 - HB3 LYS 380 far 3 100 3 - 3.7-24.8 HB3 GLU 53 - HB3 LYS 380 far 0 68 0 - 7.4-30.7 QB ARG 48 - HB3 LYS 380 far 0 87 0 - 8.6-27.0 HG2 ARG 78 - HB3 LYS 80 far 0 100 0 - 9.0-10.9 QB LEU 84 - HB3 LYS 380 far 0 98 0 - 9.3-17.2 HB2 LEU 86 - HB3 LYS 80 far 0 100 0 - 9.5-12.3 QD LYS 80 - HB3 LYS 380 far 0 76 0 - 10.0-16.2 Violated in 0 structures by 0.00 A. Peak 2852 from c13no.peaks (1.17, 1.74, 30.87 ppm; 3.63 A): 1 out of 4 assignments used, quality = 1.00: HG3 LYS 80 + QD LYS 80 OK 100 100 100 100 2.1-2.4 2.5=100 HG3 LYS 80 - QD LYS 380 far 0 100 0 - 7.9-17.3 Violated in 0 structures by 0.00 A. Peak 2853 from c13no.peaks (0.74, 1.74, 30.87 ppm; 5.14 A increased from 4.56 A): 1 out of 11 assignments used, quality = 0.99: QD1 LEU 84 + QD LYS 80 OK 99 100 100 99 2.4-5.3 2860/3.3=72, 2849/3.3=69...(7) QD1 LEU 87 - QD LYS 380 far 17 100 18 - 4.5-17.1 ?HB3 LEU 73 - QD LYS 80 far 7 95 8 - 4.3-9.0 QD2 LEU 89 - QD LYS 380 far 5 100 5 - 4.7-17.7 QD1 LEU 87 - QD LYS 80 far 2 100 3 - 5.0-9.7 QD2 LEU 45 - QD LYS 380 far 0 96 0 - 6.0-23.8 QD1 LEU 84 - QD LYS 380 far 0 100 0 - 7.0-14.5 QD1 LEU 65 - QD LYS 380 far 0 96 0 - 7.2-15.3 QD2 LEU 89 - QD LYS 80 far 0 100 0 - 7.8-12.3 QD1 LEU 65 - QD LYS 80 far 0 96 0 - 8.4-11.5 Violated in 3 structures by 0.01 A. Peak 2854 from c13no.peaks (1.74, 1.17, 27.95 ppm; 3.69 A): 1 out of 12 assignments used, quality = 1.00: QD LYS 80 + HG3 LYS 80 OK 100 100 100 100 2.1-2.4 2.5=100 QB LEU 84 - HG3 LYS 80 poor 15 96 23 70 2.9-6.3 ~2853=24, ~2860=24...(5) HG2 ARG 70 - HG3 LYS 80 far 2 100 3 - 3.5-7.5 HB2 LEU 86 - HG3 LYS 380 far 2 81 3 - 1.9-23.3 HG LEU 89 - HG3 LYS 380 far 0 96 0 - 6.1-23.1 QD LYS 80 - HG3 LYS 380 far 0 100 0 - 7.9-17.3 QB LEU 84 - HG3 LYS 380 far 0 96 0 - 8.6-15.4 HG2 ARG 78 - HG3 LYS 80 far 0 71 0 - 8.8-12.0 HB2 LEU 86 - HG3 LYS 80 far 0 81 0 - 9.6-13.4 HB2 LEU 62 - HG3 LYS 80 far 0 98 0 - 9.9-15.1 Violated in 0 structures by 0.00 A. Peak 2855 from c13no.peaks (2.99, 1.62, 27.95 ppm; 4.89 A): 1 out of 3 assignments used, quality = 1.00: HE3 LYS 80 + HG2 LYS 80 OK 100 100 100 100 2.1-3.6 3.6=100 HB2 HIS 51 - HG2 LYS 380 far 0 68 0 - 6.6-29.8 HE3 LYS 80 - HG2 LYS 380 far 0 100 0 - 7.0-20.8 Violated in 0 structures by 0.00 A. Peak 2856 from c13no.peaks (3.08, 1.62, 27.95 ppm; 4.75 A): 1 out of 7 assignments used, quality = 1.00: HE2 LYS 80 + HG2 LYS 80 OK 100 100 100 100 2.0-3.8 3.6=100 HD2 ARG 66 - HG2 LYS 80 far 10 97 10 - 4.3-9.3 HB2 CYS 49 - HG2 LYS 380 far 0 100 0 - 5.8-30.8 HB3 PHE 92 - HG2 LYS 380 far 0 65 0 - 7.3-24.1 HE2 LYS 80 - HG2 LYS 380 far 0 100 0 - 8.3-20.4 HD2 ARG 78 - HG2 LYS 80 far 0 92 0 - 8.4-10.8 HB2 PHE 92 - HG2 LYS 380 far 0 73 0 - 8.6-22.7 Violated in 0 structures by 0.00 A. Peak 2857 from c13no.peaks (3.08, 1.50, 33.50 ppm; 5.21 A): 1 out of 7 assignments used, quality = 1.00: HE2 LYS 80 + HB3 LYS 80 OK 100 100 100 100 2.3-4.5 5.0=100 HD2 ARG 66 - HB3 LYS 80 lone 0 97 35 1 3.8-8.0 HB2 CYS 49 - HB3 LYS 380 far 0 100 0 - 7.3-30.2 HD2 ARG 78 - HB3 LYS 80 far 0 92 0 - 8.3-10.0 HD2 ARG 66 - HB3 LYS 380 far 0 97 0 - 9.1-19.7 HB3 PHE 92 - HB3 LYS 380 far 0 65 0 - 9.3-23.6 HE2 LYS 80 - HB3 LYS 380 far 0 100 0 - 10.0-18.6 Violated in 0 structures by 0.00 A. Peak 2858 from c13no.peaks (2.99, 1.50, 33.50 ppm; 5.15 A): 1 out of 3 assignments used, quality = 1.00: HE3 LYS 80 + HB3 LYS 80 OK 100 100 100 100 1.9-4.5 5.0=100 HB2 HIS 51 - HB3 LYS 380 far 0 68 0 - 8.4-30.5 HE3 LYS 80 - HB3 LYS 380 far 0 100 0 - 8.9-18.8 Violated in 0 structures by 0.00 A. Peak 2859 from c13no.peaks (1.17, 1.87, 33.50 ppm; 4.14 A): 1 out of 3 assignments used, quality = 1.00: HG3 LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 LYS 80 - HB2 LYS 380 far 0 100 0 - 9.5-20.6 Violated in 0 structures by 0.00 A. Peak 2860 from c13no.peaks (0.74, 1.87, 33.50 ppm; 4.66 A): 1 out of 10 assignments used, quality = 1.00: QD1 LEU 84 + HB2 LYS 80 OK 100 100 100 100 3.1-4.7 2849/1.8=75...(11) QD1 LEU 87 - HB2 LYS 380 far 0 100 0 - 5.6-20.2 QD1 LEU 87 - HB2 LYS 80 far 0 100 0 - 5.8-9.1 QD2 LEU 89 - HB2 LYS 80 far 0 100 0 - 7.3-13.9 QD2 LEU 45 - HB2 LYS 380 far 0 96 0 - 7.4-28.3 QD2 LEU 89 - HB2 LYS 380 far 0 100 0 - 7.5-20.4 QD1 LEU 65 - HB2 LYS 380 far 0 96 0 - 8.4-18.3 QD1 LEU 65 - HB2 LYS 80 far 0 96 0 - 8.7-11.8 QD1 LEU 84 - HB2 LYS 380 far 0 100 0 - 9.4-17.0 Violated in 2 structures by 0.02 A. Peak 2861 from c13no.peaks (0.74, 3.79, 61.68 ppm; 4.37 A): 2 out of 8 assignments used, quality = 1.00: QD1 LEU 84 + HA LYS 80 OK 100 100 100 100 1.7-3.1 2860/3.0=58, 2849/3.0=55...(14) ?HB3 LEU 73 + HA LYS 80 OK 38 95 58 69 4.2-5.7 8122/8127=54...(3) QD1 LEU 87 - HA LYS 80 far 0 100 0 - 5.1-7.4 QD1 LEU 87 - HA LYS 380 far 0 100 0 - 7.6-20.1 QD2 LEU 89 - HA LYS 80 far 0 100 0 - 7.8-13.1 QD2 LEU 45 - HA LYS 380 far 0 96 0 - 8.2-28.4 QD2 LEU 89 - HA LYS 380 far 0 100 0 - 8.9-19.3 QD1 LEU 65 - HA LYS 80 far 0 96 0 - 9.6-11.3 Violated in 0 structures by 0.00 A. Peak 2862 from c13no.peaks (1.74, 2.98, 42.52 ppm; 3.51 A): 1 out of 13 assignments used, quality = 1.00: QD LYS 80 + HE3 LYS 80 OK 100 100 100 100 2.2-2.5 2.5=100 QB LEU 84 - HE3 LYS 80 far 5 96 5 - 3.7-7.5 ?HB3 LEU 73 - HE3 LYS 80 far 1 29 5 - 3.6-10.1 HB2 LEU 86 - HE3 LYS 380 far 0 81 0 - 4.3-26.2 HG2 ARG 70 - HE3 LYS 80 far 0 100 0 - 5.1-8.9 HG LEU 89 - HE3 LYS 380 far 0 96 0 - 5.3-25.4 QB LEU 84 - HE3 LYS 380 far 0 96 0 - 7.0-17.8 HG2 ARG 78 - HE3 LYS 80 far 0 71 0 - 7.3-11.6 QD LYS 80 - HE3 LYS 380 far 0 100 0 - 7.5-18.4 HB2 LEU 86 - HE3 LYS 80 far 0 81 0 - 9.3-14.7 HG LEU 89 - HE3 LYS 80 far 0 96 0 - 9.5-17.1 HG2 ARG 70 - HE3 LYS 380 far 0 100 0 - 9.8-20.7 Violated in 0 structures by 0.00 A. Peak 2863 from c13no.peaks (1.62, 2.98, 42.52 ppm; 3.86 A): 1 out of 9 assignments used, quality = 1.00: HG2 LYS 80 + HE3 LYS 80 OK 100 100 100 100 2.1-3.6 3.6=100 ?HB3 LEU 73 - HE3 LYS 80 far 2 45 5 - 3.6-10.1 QB ALA 43 - HE3 LYS 380 far 0 90 0 - 5.5-23.2 QG ARG 46 - HE3 LYS 380 far 0 78 0 - 6.3-28.4 HG2 LYS 80 - HE3 LYS 380 far 0 100 0 - 7.0-20.8 QB ALA 95 - HE3 LYS 380 far 0 95 0 - 9.1-23.3 QG ARG 48 - HE3 LYS 380 far 0 99 0 - 9.4-28.2 QB ALA 43 - HE3 LYS 80 far 0 90 0 - 9.4-14.1 Violated in 1 structures by 0.00 A. Peak 2864 from c13no.peaks (1.88, 2.98, 42.52 ppm; 4.53 A increased from 4.27 A): 1 out of 5 assignments used, quality = 1.00: HB2 LYS 80 + HE3 LYS 80 OK 100 100 100 100 1.9-4.6 2868/1.8=79, 1.8/2872=77...(11) QB ARG 66 - HE3 LYS 80 far 0 90 0 - 5.3-8.7 QB ALA 61 - HE3 LYS 380 far 0 90 0 - 6.8-19.7 HB2 LYS 80 - HE3 LYS 380 far 0 100 0 - 7.5-20.3 QB ARG 66 - HE3 LYS 380 far 0 90 0 - 7.5-15.8 Violated in 6 structures by 0.03 A. Peak 2865 from c13no.peaks (1.16, 2.98, 42.52 ppm; 4.11 A): 1 out of 4 assignments used, quality = 0.99: HG3 LYS 80 + HE3 LYS 80 OK 99 99 100 100 2.2-4.1 3.6=100 ?HB3 LEU 73 - HE3 LYS 80 far 7 97 8 - 3.6-10.1 HG3 LYS 80 - HE3 LYS 380 far 0 99 0 - 6.4-20.1 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 7 assignments used, quality = 1.00: HE2 LYS 80 + HE3 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 HD2 ARG 66 - HE3 LYS 80 far 0 97 0 - 5.6-10.4 HD2 ARG 78 - HE3 LYS 80 far 0 92 0 - 7.0-10.9 HD2 ARG 66 - HE3 LYS 380 far 0 97 0 - 7.7-18.8 HE2 LYS 80 - HE3 LYS 380 far 0 100 0 - 8.6-20.9 HB3 PHE 92 - HE3 LYS 380 far 0 65 0 - 8.9-26.4 HB2 CYS 49 - HE3 LYS 380 far 0 100 0 - 9.1-32.0 Violated in 0 structures by 0.00 A. Peak 2867 from c13no.peaks (2.99, 3.08, 42.52 ppm; 2.86 A): 1 out of 3 assignments used, quality = 1.00: HE3 LYS 80 + HE2 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 HIS 51 - HE2 LYS 380 far 0 68 0 - 7.8-31.5 HE3 LYS 80 - HE2 LYS 380 far 0 100 0 - 8.6-20.9 Violated in 0 structures by 0.00 A. Peak 2868 from c13no.peaks (1.88, 3.08, 42.52 ppm; 4.48 A increased from 4.22 A): 1 out of 6 assignments used, quality = 1.00: HB2 LYS 80 + HE2 LYS 80 OK 100 100 100 100 2.0-4.6 1.8/2871=78, 2864/1.8=77...(12) QB ARG 66 - HE2 LYS 80 far 5 90 5 - 4.9-8.6 QB ALA 61 - HE2 LYS 380 far 0 90 0 - 7.1-19.0 QB ARG 66 - HE2 LYS 380 far 0 90 0 - 7.6-16.1 HB2 LYS 80 - HE2 LYS 380 far 0 100 0 - 8.5-19.0 HB3 PRO 109 - HE2 LYS 80 far 0 98 0 - 9.7-22.0 Violated in 5 structures by 0.01 A. Peak 2869 from c13no.peaks (1.75, 3.08, 42.52 ppm; 3.43 A): 1 out of 16 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 8 76 10 - 2.2-6.7 QB LEU 84 - HE2 LYS 80 far 2 100 3 - 3.7-7.2 HB2 LEU 86 - HE2 LYS 380 far 2 93 3 - 3.9-26.7 HG2 ARG 70 - HE2 LYS 80 far 0 99 0 - 4.8-9.0 HG LEU 89 - HE2 LYS 380 far 0 85 0 - 4.9-25.2 QB LEU 84 - HE2 LYS 380 far 0 100 0 - 7.8-18.2 HG2 ARG 78 - HE2 LYS 80 far 0 87 0 - 7.8-11.4 QD LYS 80 - HE2 LYS 380 far 0 98 0 - 8.4-18.7 HG LEU 89 - HE2 LYS 80 far 0 85 0 - 8.8-17.0 QE MET 83 - HE2 LYS 380 far 0 76 0 - 9.1-19.5 HG3 PRO 109 - HE2 LYS 380 far 0 100 0 - 9.5-29.1 HB2 LEU 86 - HE2 LYS 80 far 0 93 0 - 9.8-13.9 HB2 LEU 62 - HE2 LYS 80 far 0 100 0 - 9.9-17.0 Violated in 0 structures by 0.00 A. Peak 2870 from c13no.peaks (1.62, 3.08, 42.52 ppm; 3.82 A): 1 out of 9 assignments used, quality = 1.00: HG2 LYS 80 + HE2 LYS 80 OK 100 100 100 100 2.0-3.8 3.6=100 ?HB3 LEU 73 - HE2 LYS 80 far 1 45 3 - 3.9-10.0 QB ALA 43 - HE2 LYS 380 far 0 90 0 - 6.6-23.8 QG ARG 46 - HE2 LYS 380 far 0 78 0 - 7.9-27.4 HG2 LYS 80 - HE2 LYS 380 far 0 100 0 - 8.3-20.4 QB ALA 95 - HE2 LYS 380 far 0 95 0 - 8.9-23.1 QB ALA 43 - HE2 LYS 80 far 0 90 0 - 9.8-14.7 QG ARG 48 - HE2 LYS 380 far 0 99 0 - 9.9-28.4 Violated in 1 structures by 0.00 A. Peak 2871 from c13no.peaks (1.52, 3.08, 42.52 ppm; 4.48 A increased from 4.22 A): 1 out of 11 assignments used, quality = 0.81: HB3 LYS 80 + HE2 LYS 80 OK 81 81 100 100 2.3-4.5 1.8/2868=78, 2872/1.8=74...(11) HG3 ARG 70 - HE2 LYS 80 far 7 98 8 - 3.7-9.1 ?HB3 LEU 73 - HE2 LYS 80 far 5 60 8 - 3.9-10.0 HB3 ARG 78 - HE2 LYS 80 far 0 98 0 - 5.4-8.9 HB2 ARG 44 - HE2 LYS 380 far 0 89 0 - 7.9-32.4 QB ALA 117 - HE2 LYS 80 far 0 100 0 - 8.5-20.7 HB3 LEU 68 - HE2 LYS 380 far 0 100 0 - 8.6-25.7 HB2 LEU 96 - HE2 LYS 380 far 0 71 0 - 8.9-30.8 QG ARG 108 - HE2 LYS 380 far 0 98 0 - 9.8-30.9 HB3 LYS 80 - HE2 LYS 380 far 0 81 0 - 10.0-18.6 Violated in 1 structures by 0.00 A. Peak 2872 from c13no.peaks (1.53, 2.98, 42.52 ppm; 4.60 A increased from 4.33 A): 1 out of 11 assignments used, quality = 0.63: HB3 LYS 80 + HE3 LYS 80 OK 63 63 100 100 1.9-4.5 1.8/2864=80, 2871/1.8=79...(10) HG3 ARG 70 - HE3 LYS 80 far 7 100 8 - 3.7-8.1 ?HB3 LEU 73 - HE3 LYS 80 far 4 59 8 - 3.6-10.1 HB3 ARG 78 - HE3 LYS 80 far 0 100 0 - 5.5-9.3 QB ALA 63 - HE3 LYS 380 far 0 76 0 - 7.2-18.0 HB2 ARG 44 - HE3 LYS 380 far 0 73 0 - 7.2-31.9 HB3 LEU 68 - HE3 LYS 380 far 0 97 0 - 7.6-25.3 QB ALA 117 - HE3 LYS 80 far 0 100 0 - 8.9-19.5 HB3 LYS 80 - HE3 LYS 380 far 0 63 0 - 8.9-18.8 QB ALA 63 - HE3 LYS 80 far 0 76 0 - 9.5-12.8 Violated in 0 structures by 0.00 A. Peak 2873 from c13no.peaks (2.09, 2.98, 42.52 ppm; 5.01 A): 1 out of 8 assignments used, quality = 0.93: QB PRO 75 + HE3 LYS 80 OK 93 100 100 93 1.7-4.9 2696/2864=67...(3) HG3 PRO 40 - HE3 LYS 380 far 0 78 0 - 6.8-32.6 HB2 PRO 112 - HE3 LYS 380 far 0 98 0 - 7.3-20.8 QB GLU 114 - HE3 LYS 80 far 0 71 0 - 7.6-18.6 HB3 PRO 38 - HE3 LYS 380 far 0 98 0 - 8.8-34.2 QB PRO 75 - HE3 LYS 380 far 0 100 0 - 9.5-19.2 QB GLU 114 - HE3 LYS 380 far 0 71 0 - 9.6-23.7 HB2 PRO 112 - HE3 LYS 80 far 0 98 0 - 9.6-17.5 Violated in 0 structures by 0.00 A. Peak 2874 from c13no.peaks (2.11, 3.08, 42.52 ppm; 5.02 A): 1 out of 13 assignments used, quality = 0.78: QB PRO 75 + HE2 LYS 80 OK 78 81 100 97 1.8-4.5 2879/2.5=87...(3) QG GLU 90 - HE2 LYS 380 far 6 57 10 - 2.5-26.0 QB GLU 67 - HE2 LYS 380 far 2 96 3 - 5.1-20.0 QB GLU 85 - HE2 LYS 80 far 2 95 3 - 5.5-8.9 HB2 PRO 112 - HE2 LYS 380 far 0 96 0 - 6.5-20.3 QB GLU 85 - HE2 LYS 380 far 0 95 0 - 7.2-19.9 QB GLU 114 - HE2 LYS 80 far 0 100 0 - 7.2-20.0 HG3 PRO 40 - HE2 LYS 380 far 0 100 0 - 7.5-33.4 HB2 PRO 112 - HE2 LYS 80 far 0 96 0 - 8.1-17.8 HB2 GLU 60 - HE2 LYS 380 far 0 90 0 - 8.1-25.5 QB GLU 67 - HE2 LYS 80 far 0 96 0 - 8.3-12.4 QB GLN 105 - HE2 LYS 380 far 0 92 0 - 8.6-32.0 HB3 PRO 38 - HE2 LYS 380 far 0 57 0 - 9.8-35.1 Violated in 0 structures by 0.00 A. Peak 2875 from c13no.peaks (1.16, 3.08, 42.52 ppm; 4.05 A): 1 out of 4 assignments used, quality = 0.99: HG3 LYS 80 + HE2 LYS 80 OK 99 99 100 100 2.3-3.9 3.6=100 ?HB3 LEU 73 - HE2 LYS 80 far 7 97 8 - 3.9-10.0 HG3 LYS 80 - HE2 LYS 380 far 0 99 0 - 7.5-20.2 Violated in 0 structures by 0.00 A. Peak 2876 from c13no.peaks (4.44, 2.98, 42.52 ppm; 5.19 A increased from 4.61 A): 2 out of 6 assignments used, quality = 0.92: HA SER 79 + HE3 LYS 80 OK 86 100 98 88 2.4-5.6 3.6/1037=68, 2877/1.8=54 HB2 SER 79 + HE3 LYS 80 OK 44 100 53 83 2.8-7.0 4.1/1037=61, 2877/1.8=34 HA GLU 41 - HE3 LYS 380 far 0 68 0 - 7.3-33.4 HA VAL 77 - HE3 LYS 80 far 0 92 0 - 7.4-12.4 HA PHE 47 - HE3 LYS 380 far 0 97 0 - 7.9-27.0 HB2 SER 79 - HE3 LYS 380 far 0 100 0 - 8.8-24.4 Violated in 0 structures by 0.00 A. Peak 2877 from c13no.peaks (4.45, 3.08, 42.52 ppm; 4.75 A increased from 4.47 A): 2 out of 7 assignments used, quality = 0.91: HA SER 79 + HE2 LYS 80 OK 82 100 93 89 2.2-5.6 3.6/1039=61, 2876/1.8=45...(5) HB2 SER 79 + HE2 LYS 80 OK 52 100 63 84 3.3-6.2 4.1/1039=55, ~2876=28...(5) HB2 SER 79 - HE2 LYS 380 far 0 100 0 - 7.3-24.1 HA VAL 77 - HE2 LYS 80 far 0 78 0 - 7.9-11.7 HA GLU 41 - HE2 LYS 380 far 0 85 0 - 8.2-34.0 HA SER 79 - HE2 LYS 380 far 0 100 0 - 9.0-23.1 HA PHE 47 - HE2 LYS 380 far 0 87 0 - 9.4-27.2 Violated in 1 structures by 0.02 A. Peak 2878 from c13no.peaks (1.53, 1.74, 30.87 ppm; 3.46 A): 1 out of 15 assignments used, quality = 0.63: HB3 LYS 80 + QD LYS 80 OK 63 63 100 100 1.9-3.5 3.3=100 HG3 ARG 70 - QD LYS 80 far 7 100 8 - 1.8-7.1 HB2 ARG 44 - QD LYS 380 far 0 73 0 - 4.7-26.6 HB3 LEU 68 - QD LYS 380 far 0 97 0 - 5.5-20.6 HB3 ARG 78 - QD LYS 80 far 0 100 0 - 5.8-9.1 QB ALA 63 - QD LYS 380 far 0 76 0 - 6.0-15.2 QB ALA 63 - QD LYS 80 far 0 76 0 - 6.6-10.0 HB2 LEU 96 - QD LYS 380 far 0 87 0 - 7.0-25.8 QB ALA 117 - QD LYS 80 far 0 100 0 - 7.9-16.8 HG3 ARG 70 - QD LYS 380 far 0 100 0 - 8.6-17.9 QB ALA 117 - QD LYS 380 far 0 100 0 - 8.7-18.2 HB3 LEU 68 - QD LYS 80 far 0 97 0 - 8.7-13.3 HB3 LYS 80 - QD LYS 380 far 0 63 0 - 10.0-16.2 Violated in 2 structures by 0.01 A. Peak 2879 from c13no.peaks (2.11, 1.74, 30.87 ppm; 4.18 A increased from 3.93 A): 1 out of 17 assignments used, quality = 0.72: QB PRO 75 + QD LYS 80 OK 72 81 100 89 1.8-4.3 2696/3.3=55, 2874/2.5=50...(4) QG GLU 90 - QD LYS 380 far 7 57 13 - 3.1-21.5 QB GLU 67 - QD LYS 380 far 2 96 3 - 4.8-17.4 QB GLU 85 - QD LYS 80 far 0 95 0 - 5.3-8.3 QB GLU 85 - QD LYS 380 far 0 95 0 - 5.5-17.2 HB2 PRO 112 - QD LYS 380 far 0 96 0 - 5.6-16.5 QB GLU 67 - QD LYS 80 far 0 96 0 - 5.8-9.7 HG3 PRO 40 - QD LYS 380 far 0 100 0 - 5.8-27.4 HB2 GLU 60 - QD LYS 380 far 0 90 0 - 5.9-21.5 QB GLU 114 - QD LYS 80 far 0 100 0 - 6.6-16.4 QB GLU 114 - QD LYS 380 far 0 100 0 - 7.7-19.7 HB2 PRO 112 - QD LYS 80 far 0 96 0 - 8.5-14.0 QB GLN 59 - QD LYS 380 far 0 100 0 - 8.8-17.8 QB GLN 59 - QD LYS 80 far 0 100 0 - 8.9-14.3 QB GLN 105 - QD LYS 380 far 0 92 0 - 9.1-27.1 HB3 PRO 38 - QD LYS 380 far 0 57 0 - 9.6-28.9 HG2 PRO 109 - QD LYS 380 far 0 100 0 - 9.9-24.4 Violated in 1 structures by 0.01 A. Peak 2880 from c13no.peaks (3.08, 1.74, 30.87 ppm; 3.72 A): 1 out of 8 assignments used, quality = 1.00: HE2 LYS 80 + QD LYS 80 OK 100 100 100 100 2.2-2.5 2.5=100 HD2 ARG 66 - QD LYS 80 far 12 100 13 - 2.9-7.9 HB2 PHE 92 - QD LYS 380 far 0 89 0 - 6.9-20.2 HB2 CYS 49 - QD LYS 380 far 0 100 0 - 7.1-26.4 HD2 ARG 78 - QD LYS 80 far 0 78 0 - 7.9-10.7 HD2 ARG 66 - QD LYS 380 far 0 100 0 - 8.3-16.2 HE2 LYS 80 - QD LYS 380 far 0 100 0 - 8.4-18.7 HD2 ARG 78 - QD LYS 380 far 0 78 0 - 8.9-23.7 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 3 assignments used, quality = 1.00: HE3 LYS 80 + QD LYS 80 OK 100 100 100 100 2.2-2.5 2.5=100 HB2 HIS 51 - QD LYS 380 far 0 68 0 - 6.0-27.0 HE3 LYS 80 - QD LYS 380 far 0 100 0 - 7.5-18.4 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 5 assignments used, quality = 0.00: HB2 LEU 87 - HG3 LYS 380 poor 19 93 20 - 3.2-24.1 HB VAL 88 - HG3 LYS 80 far 0 97 0 - 6.8-12.3 HG3 GLU 76 - HG3 LYS 80 far 0 60 0 - 7.3-12.5 HB VAL 88 - HG3 LYS 380 far 0 97 0 - 8.0-18.5 HB2 LEU 87 - HG3 LYS 80 far 0 93 0 - 8.1-13.2 Violated in 20 structures by 3.21 A. Peak 2883 from c13no.peaks (1.62, 1.17, 27.95 ppm; 3.20 A): 1 out of 9 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 95 - HG3 LYS 380 far 0 95 0 - 6.2-20.4 QB ALA 43 - HG3 LYS 380 far 0 90 0 - 7.4-21.5 QG ARG 48 - HG3 LYS 380 far 0 99 0 - 7.6-25.5 HG2 LYS 80 - HG3 LYS 380 far 0 100 0 - 7.9-21.0 QG ARG 46 - HG3 LYS 380 far 0 78 0 - 8.3-25.1 QB ALA 43 - HG3 LYS 80 far 0 90 0 - 9.9-13.4 Violated in 0 structures by 0.00 A. Peak 2884 from c13no.peaks (1.50, 1.17, 27.95 ppm; 3.76 A): 1 out of 8 assignments used, quality = 1.00: HB3 LYS 80 + HG3 LYS 80 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 ARG 44 - HG3 LYS 380 far 0 100 0 - 6.4-29.3 HB3 LEU 68 - HG3 LYS 380 far 0 89 0 - 7.8-22.7 HG3 ARG 78 - HG3 LYS 80 far 0 85 0 - 8.1-12.1 QB ALA 117 - HG3 LYS 80 far 0 73 0 - 8.2-20.0 HB3 LYS 80 - HG3 LYS 380 far 0 100 0 - 9.7-18.9 Violated in 0 structures by 0.00 A. Peak 2885 from c13no.peaks (1.17, 1.62, 27.95 ppm; 3.50 A): 1 out of 4 assignments used, quality = 1.00: HG3 LYS 80 + HG2 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 LYS 80 - HG2 LYS 380 far 0 100 0 - 7.9-21.0 Violated in 0 structures by 0.00 A. Peak 2886 from c13no.peaks (1.50, 1.87, 33.50 ppm; 3.46 A): 1 out of 7 assignments used, quality = 1.00: HB3 LYS 80 + HB2 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 68 - HB2 LYS 380 far 0 89 0 - 6.6-24.8 HB2 ARG 44 - HB2 LYS 380 far 0 100 0 - 6.7-31.1 HB3 LYS 80 - HB2 LYS 380 far 0 100 0 - 7.8-19.8 HG3 ARG 78 - HB2 LYS 80 far 0 85 0 - 9.0-11.0 QB ALA 117 - HB2 LYS 80 far 0 73 0 - 9.4-18.3 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 10 assignments used, quality = 1.00: HG2 LYS 80 + HB3 LYS 80 OK 100 100 100 100 2.2-3.0 3.0=100 QB ALA 95 - HB3 LYS 380 far 0 95 0 - 7.4-21.3 QG ARG 48 - HB3 LYS 380 far 0 99 0 - 7.9-26.1 QB ALA 43 - HB3 LYS 380 far 0 90 0 - 8.3-22.1 QG ARG 46 - HB3 LYS 380 far 0 78 0 - 8.7-27.3 QB ALA 43 - HB3 LYS 80 far 0 90 0 - 9.6-12.0 HG LEU 45 - HB3 LYS 380 far 0 97 0 - 10.0-31.6 HG2 LYS 80 - HB3 LYS 380 far 0 100 0 - 10.0-19.7 Violated in 0 structures by 0.00 A. Peak 2888 from c13no.peaks (8.71, 1.87, 33.50 ppm; 4.57 A): 1 out of 2 assignments used, quality = 0.99: H GLU 81 + HB2 LYS 80 OK 99 99 100 100 2.7-3.9 4.7=95, 1048/1.8=86...(7) H GLU 81 - HB2 LYS 380 far 0 99 0 - 6.9-20.8 Violated in 0 structures by 0.00 A. Peak 2889 from c13no.peaks (8.71, 1.50, 33.50 ppm; 4.80 A): 1 out of 2 assignments used, quality = 0.99: H GLU 81 + HB3 LYS 80 OK 99 99 100 100 2.2-4.2 4.7=100 H GLU 81 - HB3 LYS 380 far 0 99 0 - 5.9-19.9 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 6 assignments used, quality = 0.00: HH2 TRP 72 - HG3 LYS 380 far 10 78 13 - 1.9-25.7 HZ2 TRP 72 - HG3 LYS 380 far 7 97 8 - 3.7-26.0 QE PHE 47 - HG3 LYS 380 far 0 99 0 - 5.3-19.4 H GLU 67 - HG3 LYS 80 far 0 96 0 - 6.2-11.0 QE PHE 47 - HG3 LYS 80 far 0 99 0 - 8.0-12.2 H GLU 67 - HG3 LYS 380 far 0 96 0 - 8.2-17.6 Violated in 20 structures by 3.89 A. Peak 2891 from c13no.peaks (8.50, 1.17, 27.95 ppm; 4.94 A): 0 out of 5 assignments used, quality = 0.00: H LEU 89 - HG3 LYS 380 far 0 96 0 - 6.7-19.8 H LEU 68 - HG3 LYS 380 far 0 89 0 - 6.9-19.5 H LEU 68 - HG3 LYS 80 far 0 89 0 - 8.0-12.5 H LEU 89 - HG3 LYS 80 far 0 96 0 - 8.8-13.5 H GLN 101 - HG3 LYS 380 far 0 100 0 - 9.8-30.0 Violated in 20 structures by 4.34 A. Peak 2893 from c13no.peaks (9.08, 3.08, 42.52 ppm; 5.40 A): 1 out of 2 assignments used, quality = 0.96: H LYS 80 + HE2 LYS 80 OK 96 96 100 100 1.7-4.2 1039=96, 1037/1.8=89...(13) H LYS 80 - HE2 LYS 380 far 0 96 0 - 9.8-21.1 Violated in 0 structures by 0.00 A. Peak 2894 from c13no.peaks (8.70, 3.08, 42.52 ppm; 5.50 A): 1 out of 3 assignments used, quality = 1.00: H GLU 81 + HE2 LYS 80 OK 100 100 100 100 1.8-5.0 2896/2.5=81, 1044=81...(10) H GLU 81 - HE2 LYS 380 far 0 100 0 - 7.6-21.2 H ARG 66 - HE2 LYS 80 far 0 60 0 - 8.2-12.6 Violated in 0 structures by 0.00 A. Peak 2895 from c13no.peaks (9.09, 2.98, 42.52 ppm; 5.50 A): 1 out of 2 assignments used, quality = 1.00: H LYS 80 + HE3 LYS 80 OK 100 100 100 100 1.9-4.2 1037=99, 1039/1.8=96...(12) H LYS 80 - HE3 LYS 380 far 0 100 0 - 8.6-22.2 Violated in 0 structures by 0.00 A. Peak 2896 from c13no.peaks (8.71, 1.74, 30.87 ppm; 4.90 A): 1 out of 2 assignments used, quality = 0.97: H GLU 81 + QD LYS 80 OK 97 99 98 100 1.7-5.4 1047/2.5=81, 1049/3.3=78...(7) H GLU 81 - QD LYS 380 far 0 99 0 - 7.3-18.9 Violated in 2 structures by 0.06 A. Peak 2897 from c13no.peaks (9.09, 1.74, 30.87 ppm; 5.35 A): 1 out of 2 assignments used, quality = 1.00: H LYS 80 + QD LYS 80 OK 100 100 100 100 1.9-4.3 5.1=100 H LYS 80 - QD LYS 380 far 0 100 0 - 9.0-19.3 Violated in 0 structures by 0.00 A. Peak 2898 from c13no.peaks (9.09, 1.50, 33.50 ppm; 5.50 A): 1 out of 2 assignments used, quality = 1.00: H LYS 80 + HB3 LYS 80 OK 100 100 100 100 2.4-3.6 4.0=100 H LYS 80 - HB3 LYS 380 far 0 100 0 - 7.6-20.3 Violated in 0 structures by 0.00 A. Peak 2899 from c13no.peaks (9.09, 1.87, 33.50 ppm; 5.50 A): 1 out of 2 assignments used, quality = 1.00: H LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.1-3.6 4.0=100 H LYS 80 - HB2 LYS 380 far 0 100 0 - 8.8-21.1 Violated in 0 structures by 0.00 A. Peak 2900 from c13no.peaks (8.71, 3.79, 61.68 ppm; 4.83 A): 1 out of 2 assignments used, quality = 0.99: H GLU 81 + HA LYS 80 OK 99 99 100 100 3.4-3.6 3.6=100 H GLU 81 - HA LYS 380 far 0 99 0 - 8.6-20.8 Violated in 0 structures by 0.00 A. Peak 2901 from c13no.peaks (9.09, 3.79, 61.68 ppm; 5.28 A): 1 out of 2 assignments used, quality = 1.00: H LYS 80 + HA LYS 80 OK 100 100 100 100 2.8-2.9 3.0=100 H LYS 80 - HA LYS 380 far 0 100 0 - 9.8-20.8 Violated in 0 structures by 0.00 A. Peak 2903 from c13no.peaks (8.25, 3.79, 61.68 ppm; 4.89 A): 1 out of 1 assignment used, quality = 0.97: H MET 83 + HA LYS 80 OK 97 97 100 100 3.1-3.8 1648/8127=80, 336/3.6=63...(9) Violated in 0 structures by 0.00 A. Peak 2904 from c13no.peaks (8.05, 3.79, 61.68 ppm; 5.18 A): 1 out of 3 assignments used, quality = 0.99: H LEU 84 + HA LYS 80 OK 99 99 100 100 2.5-3.5 353/2903=68, 337/3.6=58...(11) H ARG 78 - HA LYS 80 far 0 65 0 - 5.9-6.4 H CYS 49 - HA LYS 380 far 0 68 0 - 9.7-30.2 Violated in 0 structures by 0.00 A. Peak 2905 from c13no.peaks (7.86, 3.79, 61.68 ppm; 4.98 A): 2 out of 5 assignments used, quality = 1.00: H GLN 82 + HA LYS 80 OK 98 99 100 99 3.6-4.2 335/3.6=83, 338/2903=62...(7) H GLU 85 + HA LYS 80 OK 79 90 95 92 4.8-5.5 355/2904=54, 356/2903=46...(6) HE21 GLN 71 - HA LYS 380 far 0 99 0 - 7.1-25.3 H GLU 114 - HA LYS 80 far 0 65 0 - 9.2-18.6 H GLN 82 - HA LYS 380 far 0 99 0 - 9.8-23.1 Violated in 0 structures by 0.00 A. Peak 2906 from c13no.peaks (3.85, 2.42, 37.34 ppm; 3.85 A increased from 3.63 A): 1 out of 8 assignments used, quality = 0.96: HA GLU 81 + HG2 GLU 81 OK 96 96 100 100 3.1-4.2 3.7=100 HA GLU 81 - HG2 GLU 85 far 6 58 10 - 3.5-6.3 HA GLU 81 - HG2 GLU 381 far 2 96 3 - 3.0-20.4 HA2 GLY 110 - HG2 GLU 81 far 0 68 0 - 5.3-15.0 HA2 GLY 110 - HG2 GLU 85 far 0 37 0 - 5.8-10.8 HA GLU 81 - HG2 GLU 385 far 0 58 0 - 6.4-21.8 HD3 PRO 98 - HG2 GLU 385 far 0 61 0 - 6.7-33.0 HA ARG 48 - HG2 GLU 385 far 0 60 0 - 7.6-28.2 Violated in 3 structures by 0.04 A. Peak 2907 from c13no.peaks (3.85, 2.22, 37.34 ppm; 3.87 A increased from 3.44 A): 1 out of 3 assignments used, quality = 0.96: HA GLU 81 + HG3 GLU 81 OK 96 96 100 100 2.7-3.7 3.7=100 HA GLU 81 - HG3 GLU 381 far 2 96 3 - 3.8-20.4 HA2 GLY 110 - HG3 GLU 81 far 0 68 0 - 6.0-16.3 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 16 assignments used, quality = 0.86: H GLN 82 + HG2 GLU 81 OK 72 100 78 93 2.1-5.2 2914/1.8=56, 1062/3.0=49...(5) H GLU 85 + HG2 GLU 85 OK 48 49 100 98 2.1-3.4 1085=85, 3037/1.8=51...(5) HE21 GLN 71 - HG2 GLU 381 far 5 97 5 - 1.9-26.2 H GLN 82 - HG2 GLU 85 far 2 65 3 - 3.9-5.8 H GLU 85 - HG2 GLU 81 far 0 85 0 - 5.1-7.3 H GLN 82 - HG2 GLU 381 far 0 100 0 - 5.5-22.5 H GLU 114 - HG2 GLU 81 far 0 73 0 - 5.5-15.5 H ALA 43 - HG2 GLU 381 far 0 100 0 - 5.5-33.4 H GLU 85 - HG2 GLU 381 far 0 85 0 - 6.7-22.9 HE21 GLN 71 - HG2 GLU 385 far 0 61 0 - 7.0-28.4 H ALA 42 - HG2 GLU 381 far 0 78 0 - 7.3-36.1 H GLN 82 - HG2 GLU 385 far 0 65 0 - 8.1-23.0 H GLU 114 - HG2 GLU 85 far 0 41 0 - 8.4-13.0 H GLU 114 - HG2 GLU 381 far 0 73 0 - 8.9-23.2 H GLU 85 - HG2 GLU 385 far 0 49 0 - 9.7-21.5 H ALA 43 - HG2 GLU 385 far 0 64 0 - 9.8-32.8 Violated in 0 structures by 0.00 A. Peak 2912 from c13no.peaks (8.71, 2.42, 37.34 ppm; 4.15 A): 1 out of 4 assignments used, quality = 0.99: H GLU 81 + HG2 GLU 81 OK 99 100 100 100 2.0-4.4 1051/1.8=88, 1052=77...(4) H GLU 81 - HG2 GLU 381 far 2 100 3 - 3.4-20.3 H GLU 81 - HG2 GLU 85 far 0 65 0 - 5.8-7.8 H GLU 81 - HG2 GLU 385 far 0 65 0 - 6.2-23.0 Violated in 3 structures by 0.02 A. Peak 2913 from c13no.peaks (8.71, 2.22, 37.34 ppm; 4.31 A): 1 out of 2 assignments used, quality = 1.00: H GLU 81 + HG3 GLU 81 OK 100 100 100 100 1.8-3.7 1051=83, 2912/1.8=81...(5) H GLU 81 - HG3 GLU 381 far 2 100 3 - 3.8-20.4 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 9 assignments used, quality = 0.98: H GLN 82 + HG3 GLU 81 OK 98 100 100 99 2.1-4.1 1058=75, 1062/3.0=65...(5) HE21 GLN 71 - HG3 GLU 381 far 2 97 3 - 3.2-27.1 H GLU 85 - HG3 GLU 81 far 0 85 0 - 5.2-6.8 H GLN 82 - HG3 GLU 381 far 0 100 0 - 5.8-22.4 H GLU 114 - HG3 GLU 81 far 0 73 0 - 6.6-16.5 H ALA 43 - HG3 GLU 381 far 0 100 0 - 6.7-34.1 H GLU 85 - HG3 GLU 381 far 0 85 0 - 7.8-23.0 H ALA 42 - HG3 GLU 381 far 0 78 0 - 8.6-36.7 H GLU 114 - HG3 GLU 381 far 0 73 0 - 9.1-22.6 Violated in 1 structures by 0.01 A. Peak 2915 from c13no.peaks (8.71, 3.83, 61.06 ppm; 3.68 A): 1 out of 2 assignments used, quality = 1.00: H GLU 81 + HA GLU 81 OK 100 100 100 100 2.8-2.9 2.9=100 H GLU 81 - HA GLU 381 far 0 100 0 - 5.8-19.3 Violated in 0 structures by 0.00 A. Peak 2916 from c13no.peaks (7.86, 3.83, 61.06 ppm; 4.13 A): 2 out of 6 assignments used, quality = 0.98: H GLN 82 + HA GLU 81 OK 95 95 100 100 3.3-3.5 3.6=100 H GLU 85 + HA GLU 81 OK 61 97 100 63 2.3-4.0 355/2917=46, 356/2918=32 HE21 GLN 71 - HA GLU 381 far 0 100 0 - 6.2-24.0 H GLN 82 - HA GLU 381 far 0 95 0 - 7.9-20.2 H ALA 43 - HA GLU 381 far 0 100 0 - 8.4-31.0 H GLU 85 - HA GLU 381 far 0 97 0 - 9.0-19.9 Violated in 0 structures by 0.00 A. Peak 2917 from c13no.peaks (8.05, 3.83, 61.06 ppm; 4.70 A increased from 4.17 A): 1 out of 5 assignments used, quality = 0.86: H LEU 84 + HA GLU 81 OK 86 100 100 86 3.7-4.8 337/2.9=58, 353/2918=54 H CYS 49 - HA GLU 381 far 0 85 0 - 5.3-29.4 H ARG 78 - HA GLU 81 far 0 83 0 - 9.7-10.5 H GLY 106 - HA GLU 381 far 0 83 0 - 9.9-31.5 H LEU 84 - HA GLU 381 far 0 100 0 - 9.9-21.2 Violated in 3 structures by 0.01 A. Peak 2918 from c13no.peaks (8.26, 3.83, 61.06 ppm; 5.11 A): 1 out of 2 assignments used, quality = 0.89: H MET 83 + HA GLU 81 OK 89 90 100 99 4.3-5.1 338/3.6=82, 336/2.9=75...(4) H MET 83 - HA GLU 381 far 0 90 0 - 9.6-22.0 Violated in 2 structures by 0.00 A. Peak 2919 from c13no.peaks (7.85, 1.94, 29.28 ppm; 4.12 A increased from 3.87 A): 2 out of 19 assignments used, quality = 0.99: H GLN 82 + HB3 GLU 81 OK 98 100 100 98 3.1-4.0 4.4=83, 335/3.7=60...(4) H GLU 114 + HB3 GLU 113 OK 28 28 100 100 2.4-4.1 4.3=90, 2922/1.8=87...(5) HE21 GLN 71 - HB3 GLU 381 far 5 97 5 - 4.1-26.1 H GLU 85 - HB3 GLU 81 far 4 85 5 - 3.7-6.4 H GLU 114 - HB3 GLU 81 far 0 73 0 - 5.5-14.3 H ALA 43 - HB3 GLU 381 far 0 100 0 - 6.0-33.3 H GLU 85 - HB3 GLU 113 far 0 34 0 - 6.3-14.2 H GLN 82 - HB3 GLU 381 far 0 100 0 - 6.5-22.4 H LEU 118 - HB3 GLU 113 far 0 33 0 - 6.5-8.7 H GLU 85 - HB3 GLU 381 far 0 85 0 - 7.8-22.4 HE21 GLN 71 - HB3 GLU 413 far 0 43 0 - 8.0-25.0 H ALA 42 - HB3 GLU 381 far 0 78 0 - 8.1-36.0 H GLN 82 - HB3 GLU 113 far 0 47 0 - 8.2-16.2 H GLU 85 - HB3 GLU 413 far 0 34 0 - 8.3-19.9 H ALA 43 - HB2 ARG 74 far 0 85 0 - 8.8-11.6 HE21 GLN 71 - HB2 ARG 74 far 0 81 0 - 8.8-11.2 H GLU 114 - HB3 GLU 413 far 0 28 0 - 9.5-18.3 H LEU 118 - HB3 GLU 413 far 0 33 0 - 9.6-20.1 H GLN 82 - HB3 GLU 413 far 0 47 0 - 9.9-19.5 Violated in 0 structures by 0.00 A. Peak 2920 from c13no.peaks (8.71, 1.94, 29.28 ppm; 3.80 A): 1 out of 4 assignments used, quality = 1.00: H GLU 81 + HB3 GLU 81 OK 100 100 100 100 2.1-3.6 3.7=100 H GLU 81 - HB3 GLU 381 far 0 100 0 - 4.4-20.3 H GLU 81 - HB3 GLU 113 far 0 47 0 - 7.2-16.2 H GLU 81 - HB3 GLU 413 far 0 47 0 - 8.0-18.5 Violated in 0 structures by 0.00 A. Peak 2921 from c13no.peaks (8.71, 2.01, 29.28 ppm; 3.78 A): 1 out of 4 assignments used, quality = 1.00: H GLU 81 + HB2 GLU 81 OK 100 100 100 100 2.6-3.6 3.7=100 H GLU 81 - HB2 GLU 381 far 2 100 3 - 3.9-19.5 H GLU 81 - HB2 GLU 113 far 0 66 0 - 6.0-15.2 H GLU 81 - HB2 GLU 413 far 0 66 0 - 7.7-19.4 Violated in 0 structures by 0.00 A. Peak 2922 from c13no.peaks (7.85, 2.01, 29.28 ppm; 3.63 A): 1 out of 18 assignments used, quality = 0.39: H GLU 114 + HB2 GLU 113 OK 39 42 100 93 2.5-3.2 4.3=62, 3826/1.8=39...(6) H GLN 82 - HB2 GLU 81 far 17 100 18 - 3.8-4.4 HE21 GLN 71 - HB2 GLU 381 far 2 97 3 - 4.1-24.9 H GLU 85 - HB2 GLU 81 far 2 85 3 - 4.2-6.2 H GLU 114 - HB2 GLU 81 far 0 73 0 - 4.7-14.5 H LEU 118 - HB3 GLU 360 far 0 77 0 - 5.6-20.6 H GLU 85 - HB2 GLU 113 far 0 50 0 - 5.8-12.9 H GLN 82 - HB2 GLU 381 far 0 100 0 - 6.1-21.7 H ALA 43 - HB2 GLU 381 far 0 100 0 - 6.6-32.2 H GLU 114 - HB3 GLU 360 far 0 68 0 - 7.1-19.3 H GLU 85 - HB2 GLU 381 far 0 85 0 - 7.1-21.7 H LEU 118 - HB2 GLU 113 far 0 49 0 - 7.5-9.2 H GLN 82 - HB2 GLU 113 far 0 66 0 - 7.6-15.0 HE21 GLN 71 - HB2 GLU 413 far 0 62 0 - 8.6-26.3 H GLU 85 - HB2 GLU 413 far 0 50 0 - 8.9-19.8 H ALA 42 - HB2 GLU 381 far 0 78 0 - 8.9-34.9 H GLU 114 - HB2 GLU 413 far 0 42 0 - 9.7-17.7 H GLN 82 - HB2 GLU 413 far 0 66 0 - 10.0-19.6 Violated in 0 structures by 0.00 A. Peak 2923 from c13no.peaks (6.35, 2.44, 34.75 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 2924 from c13no.peaks (5.04, 2.00, 29.65 ppm; 5.50 A): 0 out of 1 assignment used, quality = 0.00: HA SER 111 - QB GLN 82 far 0 90 0 - 7.6-12.5 Violated in 20 structures by 6.67 A. Peak 2925 from c13no.peaks (4.89, 3.95, 58.89 ppm; 5.50 A): 1 out of 1 assignment used, quality = 0.57: HA TRP 72 + HA GLN 71 OK 57 58 100 98 4.5-4.6 ~2632=64, ~2341=64...(5) Violated in 0 structures by 0.00 A. Peak 2928 from c13no.peaks (8.33, 2.44, 34.75 ppm; 3.72 A): 1 out of 4 assignments used, quality = 0.84: H GLN 71 + HG3 GLN 71 OK 84 84 100 100 1.3-3.2 272=83, 2624/1.8=71...(7) H ARG 74 - HG3 GLN 71 far 0 75 0 - 5.6-7.5 H GLN 71 - QG GLN 382 far 0 85 0 - 7.8-25.8 H ARG 74 - QG GLN 82 far 0 76 0 - 8.1-10.7 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 12 assignments used, quality = 0.97: 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 62 99 78 81 3.4-4.7 385=56, 356/3.6=36...(5) HE21 GLN 71 - HA GLN 71 far 0 59 0 - 4.7-5.5 H ALA 43 - HA GLN 71 far 0 58 0 - 5.9-7.1 HE21 GLN 71 - HA GLN 382 far 0 100 0 - 6.2-28.0 H GLU 85 - HA LEU 89 far 0 79 0 - 6.3-8.5 H ALA 42 - HA GLN 71 far 0 54 0 - 7.7-9.3 H ALA 43 - HA GLN 382 far 0 99 0 - 7.8-34.5 H ALA 42 - HA GLN 382 far 0 97 0 - 9.1-37.0 H GLN 82 - HA LEU 89 far 0 71 0 - 9.5-12.6 H GLN 82 - HA GLN 371 far 0 49 0 - 9.7-28.4 H GLU 85 - HA LEU 389 far 0 79 0 - 9.8-19.1 Violated in 0 structures by 0.00 A. Peak 2931 from c13no.peaks (7.87, 2.44, 34.75 ppm; 3.71 A): 2 out of 11 assignments used, quality = 0.99: HE21 GLN 71 + HG3 GLN 71 OK 98 98 100 100 2.3-3.0 3.5=100 H GLN 82 + QG GLN 82 OK 71 76 100 93 1.9-3.7 4.2=71, 3.0/305=47...(5) HE21 GLN 71 - QG GLN 382 far 2 98 3 - 4.2-26.1 H GLU 85 - QG GLN 82 far 0 100 0 - 4.5-6.2 H ALA 43 - HG3 GLN 71 far 0 93 0 - 4.7-7.9 H ALA 43 - QG GLN 382 far 0 93 0 - 6.2-32.0 H GLN 82 - HG3 GLN 371 far 0 75 0 - 6.2-27.2 H ALA 42 - HG3 GLN 71 far 0 100 0 - 7.0-10.4 H ALA 42 - QG GLN 382 far 0 100 0 - 7.1-34.3 H GLN 82 - QG GLN 382 far 0 76 0 - 8.3-22.3 H GLU 85 - HG3 GLN 371 far 0 100 0 - 8.9-26.0 Violated in 0 structures by 0.00 A. Peak 2932 from c13no.peaks (7.48, 2.44, 34.75 ppm; 3.84 A): 0 out of 2 assignments used, quality = 0.00: H SER 111 - QG GLN 82 far 0 68 0 - 7.5-14.8 H GLN 107 - QG GLN 382 far 0 87 0 - 9.6-30.1 Violated in 20 structures by 10.83 A. Peak 2933 from c13no.peaks (8.55, 3.95, 58.89 ppm; 3.70 A): 0 out of 1 assignment used, quality = 0.00: H SER 79 - HA GLN 82 far 0 100 0 - 4.9-6.3 Violated in 20 structures by 2.57 A. Peak 2934 from c13no.peaks (8.55, 2.44, 34.75 ppm; 4.29 A): 1 out of 3 assignments used, quality = 0.89: H SER 79 + QG GLN 82 OK 89 100 100 89 1.9-4.0 1031=63, 322/4.2=43...(4) H SER 79 - HG3 GLN 371 far 0 100 0 - 8.8-29.2 H SER 79 - QG GLN 382 far 0 100 0 - 9.3-23.7 Violated in 0 structures by 0.00 A. Peak 2935 from c13no.peaks (9.16, 3.95, 58.89 ppm; 5.08 A): 1 out of 2 assignments used, quality = 0.78: H PHE 92 + HA LEU 89 OK 78 82 100 96 2.9-4.5 4.1/1386=66, 406/3.6=61...(5) H PHE 92 - HA LEU 389 far 0 82 0 - 8.6-17.1 Violated in 0 structures by 0.00 A. Peak 2936 from c13no.peaks (9.54, 2.05, 29.39 ppm; 3.94 A): 0 out of 0 assignments used, quality = 0.00: Peak 2937 from c13no.peaks (-0.64, 1.77, 15.66 ppm; 3.74 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 73 + QE MET 83 OK 100 100 100 100 3.2-3.8 3.1/8122=70, 1782=59...(22) QD2 LEU 73 - QE MET 383 far 0 100 0 - 8.3-17.4 Violated in 3 structures by 0.01 A. Peak 2938 from c13no.peaks (-0.65, 1.76, 41.15 ppm; 4.08 A): 1 out of 2 assignments used, quality = 0.21: QD2 LEU 73 + QB LEU 84 OK 21 95 23 100 4.3-5.2 3067/2.3=74, 2.1/2939=65...(24) QD2 LEU 73 - QB LEU 384 far 0 95 0 - 8.4-16.0 Violated in 20 structures by 0.83 A. Peak 2939 from c13no.peaks (0.27, 1.76, 41.15 ppm; 4.38 A): 1 out of 7 assignments used, quality = 0.99: QD1 LEU 73 + QB LEU 84 OK 99 99 100 100 2.9-4.5 3115/3117=85...(28) ?HB3 LEU 73 - QB LEU 84 poor 9 39 23 - 4.5-5.8 QD2 LEU 62 - QB LEU 84 far 2 96 3 - 4.9-7.1 QD2 LEU 62 - QB LEU 384 far 0 96 0 - 6.4-9.9 HB3 ARG 44 - QB LEU 384 far 0 81 0 - 7.0-25.2 QD1 LEU 73 - QB LEU 384 far 0 99 0 - 8.5-15.1 HB3 ARG 44 - QB LEU 84 far 0 81 0 - 9.4-11.9 Violated in 1 structures by 0.02 A. Peak 2940 from c13no.peaks (0.27, 3.76, 59.70 ppm; 4.48 A): 2 out of 6 assignments used, quality = 0.99: QD1 LEU 73 + HA LEU 84 OK 99 99 100 100 1.6-3.0 3115/3123=83, 1923=75...(21) ?HB3 LEU 73 + HA LEU 84 OK 23 39 100 60 3.6-4.6 1081/2.9=20...(7) QD2 LEU 62 - HA LEU 84 far 0 96 0 - 7.2-9.2 HB3 ARG 44 - HA LEU 84 far 0 81 0 - 8.4-11.1 QD2 LEU 62 - HA LEU 384 far 0 96 0 - 9.3-12.6 HB3 ARG 44 - HA LEU 384 far 0 81 0 - 9.4-28.8 Violated in 0 structures by 0.00 A. Peak 2941 from c13no.peaks (-0.65, 3.76, 59.70 ppm; 5.36 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 73 + HA LEU 84 OK 99 99 100 100 2.8-3.7 2938/2.5=92...(19) Violated in 0 structures by 0.00 A. Peak 2943 from c13no.peaks (2.22, 2.60, 31.51 ppm; 3.37 A): 1 out of 3 assignments used, quality = 1.00: HB2 MET 83 + HG2 MET 83 OK 100 100 100 100 2.4-3.0 2.9=100 HG3 GLU 81 - HG2 MET 83 far 0 100 0 - 6.1-9.6 HG3 GLU 81 - HG2 MET 383 far 0 100 0 - 9.3-27.5 Violated in 0 structures by 0.00 A. Peak 2944 from c13no.peaks (2.15, 2.60, 31.51 ppm; 3.06 A): 1 out of 4 assignments used, quality = 1.00: HG3 MET 83 + HG2 MET 83 OK 100 100 100 100 1.8-1.8 1.8=100 QB GLU 85 - HG2 MET 83 far 0 65 0 - 6.2-8.0 QG GLU 90 - HG2 MET 383 far 0 97 0 - 7.9-26.5 QG GLU 90 - HG2 MET 83 far 0 97 0 - 9.6-14.1 Violated in 0 structures by 0.00 A. Peak 2945 from c13no.peaks (1.66, 2.60, 31.51 ppm; 3.87 A): 1 out of 4 assignments used, quality = 1.00: HB3 MET 83 + HG2 MET 83 OK 100 100 100 100 2.2-3.0 2.9=100 QG ARG 46 - HG2 MET 383 far 0 92 0 - 6.4-30.9 HB3 LEU 87 - HG2 MET 83 far 0 63 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 2946 from c13no.peaks (1.55, 2.60, 31.51 ppm; 4.19 A): 1 out of 3 assignments used, quality = 0.84: HB3 ARG 78 + HG2 MET 83 OK 84 85 100 99 2.1-3.3 2953/1.8=66, 1645/3.3=62...(8) ?HB3 LEU 73 - HG2 MET 83 far 4 56 8 - 4.2-5.4 HG3 ARG 70 - HG2 MET 83 far 0 85 0 - 7.5-9.9 Violated in 0 structures by 0.00 A. Peak 2947 from c13no.peaks (1.77, 2.60, 31.51 ppm; 3.70 A): 1 out of 9 assignments used, quality = 1.00: QE MET 83 + HG2 MET 83 OK 100 100 100 100 2.6-3.1 3.3=100 HG2 ARG 78 - HG2 MET 83 far 0 100 0 - 4.3-5.3 HB2 LEU 86 - HG2 MET 83 far 0 100 0 - 5.5-8.1 QB LEU 84 - HG2 MET 83 far 0 93 0 - 6.1-7.0 QD LYS 80 - HG2 MET 83 far 0 63 0 - 7.1-9.3 HB3 ARG 74 - HG2 MET 83 far 0 63 0 - 7.3-8.8 QD LYS 80 - HG2 MET 383 far 0 63 0 - 7.9-21.8 HG2 ARG 70 - HG2 MET 83 far 0 71 0 - 8.0-10.5 Violated in 0 structures by 0.00 A. Peak 2948 from c13no.peaks (0.74, 2.60, 31.51 ppm; 5.19 A increased from 4.88 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 84 + HG2 MET 83 OK 100 100 100 100 4.2-5.0 3004/2.9=95...(11) ?HB3 LEU 73 + HG2 MET 83 OK 91 95 100 95 4.2-5.4 8122/3.3=63, 2954/1.8=47...(5) QD1 LEU 87 - HG2 MET 83 far 0 100 0 - 6.0-8.0 QD2 LEU 45 - HG2 MET 383 far 0 95 0 - 9.4-31.3 QD2 LEU 89 - HG2 MET 83 far 0 100 0 - 9.5-13.5 Violated in 0 structures by 0.00 A. Peak 2949 from c13no.peaks (-0.64, 2.60, 31.51 ppm; 5.23 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + HG2 MET 83 OK 100 100 100 100 3.2-4.3 2956/1.8=91, 2937/3.3=87...(30) Violated in 0 structures by 0.00 A. Peak 2950 from c13no.peaks (2.60, 2.15, 31.51 ppm; 3.47 A): 1 out of 3 assignments used, quality = 1.00: HG2 MET 83 + HG3 MET 83 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 CYS 69 - HG3 MET 83 far 0 100 0 - 6.6-8.0 HD3 ARG 44 - HG3 MET 83 far 0 96 0 - 7.8-10.4 Violated in 0 structures by 0.00 A. Peak 2951 from c13no.peaks (1.78, 2.15, 31.51 ppm; 3.67 A): 1 out of 6 assignments used, quality = 1.00: QE MET 83 + HG3 MET 83 OK 100 100 100 100 3.1-3.4 3.3=100 HG LEU 86 - HG3 MET 83 far 0 60 0 - 4.7-7.3 HB2 LEU 86 - HG3 MET 83 far 0 96 0 - 4.8-7.3 HG2 ARG 78 - HG3 MET 83 far 0 99 0 - 4.8-6.5 QB LEU 84 - HG3 MET 83 far 0 81 0 - 6.3-7.0 HB3 ARG 74 - HG3 MET 83 far 0 81 0 - 7.4-8.9 Violated in 0 structures by 0.00 A. Peak 2952 from c13no.peaks (1.66, 2.15, 31.51 ppm; 3.83 A): 1 out of 4 assignments used, quality = 1.00: HB3 MET 83 + HG3 MET 83 OK 100 100 100 100 2.2-3.0 2.9=100 QG ARG 46 - HG3 MET 383 far 0 92 0 - 6.9-31.1 HB3 LEU 87 - HG3 MET 83 far 0 63 0 - 8.4-11.0 Violated in 0 structures by 0.00 A. Peak 2953 from c13no.peaks (1.55, 2.15, 31.51 ppm; 4.52 A): 1 out of 3 assignments used, quality = 0.84: HB3 ARG 78 + HG3 MET 83 OK 84 85 100 99 3.1-4.6 2946/1.8=86, 1645/3.3=68...(7) ?HB3 LEU 73 - HG3 MET 83 lone 3 56 90 5 3.6-5.4 1645/3.3=5 HG3 ARG 70 - HG3 MET 83 far 0 85 0 - 7.4-10.0 Violated in 3 structures by 0.01 A. Peak 2954 from c13no.peaks (0.74, 2.15, 31.51 ppm; 5.07 A increased from 4.77 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 84 + HG3 MET 83 OK 100 100 100 100 3.9-5.0 3004/2.9=94, 1080/4.8=68...(11) ?HB3 LEU 73 + HG3 MET 83 OK 92 95 100 96 3.6-5.4 8122/3.3=63, 2948/1.8=45...(7) QD1 LEU 87 - HG3 MET 83 far 10 100 10 - 5.2-7.7 QD2 LEU 45 - HG3 MET 383 far 0 95 0 - 9.1-30.9 QD2 LEU 89 - HG3 MET 83 far 0 100 0 - 9.3-13.2 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 2 assignments used, quality = 1.00: QD1 LEU 73 + HG3 MET 83 OK 100 100 100 100 3.8-5.6 2.1/2956=89, 3.1/1898=71...(31) ?HB3 LEU 73 + HG3 MET 83 OK 34 39 100 87 3.6-5.4 1635/3.3=30, 2963/2.9=24...(10) Violated in 0 structures by 0.00 A. Peak 2956 from c13no.peaks (-0.64, 2.15, 31.51 ppm; 4.70 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + HG3 MET 83 OK 100 100 100 100 1.8-3.9 2937/3.3=76...(29) Violated in 0 structures by 0.00 A. Peak 2957 from c13no.peaks (2.22, 1.66, 33.87 ppm; 3.44 A): 1 out of 5 assignments used, quality = 1.00: HB2 MET 83 + HB3 MET 83 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLU 81 - HB3 MET 83 far 0 100 0 - 6.0-8.8 HG3 GLU 81 - HB3 MET 383 far 0 100 0 - 8.9-25.6 HG3 GLU 67 - HB3 MET 383 far 0 57 0 - 9.2-26.5 HG3 GLU 113 - HB3 MET 83 far 0 100 0 - 9.7-16.5 Violated in 0 structures by 0.00 A. Peak 2958 from c13no.peaks (2.15, 1.66, 33.87 ppm; 3.66 A): 1 out of 10 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 - 5.7-7.0 QG GLU 90 - HB3 MET 383 far 0 97 0 - 6.4-24.4 QB GLN 71 - HB3 MET 83 far 0 98 0 - 8.9-10.8 HB3 GLN 64 - HB3 MET 383 far 0 98 0 - 9.2-25.5 QG GLU 90 - HB3 MET 83 far 0 97 0 - 9.3-13.0 QB GLU 67 - HB3 MET 83 far 0 63 0 - 9.6-11.6 QB GLN 71 - HB3 MET 383 far 0 98 0 - 9.8-25.1 HB2 LEU 68 - HB3 MET 83 far 0 95 0 - 9.9-13.1 QB GLU 67 - HB3 MET 383 far 0 63 0 - 10.0-23.0 Violated in 0 structures by 0.00 A. Peak 2959 from c13no.peaks (2.60, 1.66, 33.87 ppm; 4.33 A): 1 out of 3 assignments used, quality = 1.00: HG2 MET 83 + HB3 MET 83 OK 100 100 100 100 2.2-3.0 2.9=100 HB2 CYS 69 - HB3 MET 83 far 17 100 18 - 4.7-6.8 HD3 ARG 44 - HB3 MET 83 far 0 96 0 - 7.9-11.7 Violated in 0 structures by 0.00 A. Peak 2960 from c13no.peaks (0.98, 1.66, 33.87 ppm; 5.31 A): 2 out of 5 assignments used, quality = 1.00: ?HB3 LEU 73 + HB3 MET 83 OK 100 100 100 100 2.3-4.4 1898/2.9=91...(7) QD2 LEU 87 + HB3 MET 83 OK 86 93 100 92 3.5-5.7 3134/2964=69...(7) QD2 LEU 68 - HB3 MET 383 far 0 87 0 - 6.6-22.5 QD2 LEU 68 - HB3 MET 83 far 0 87 0 - 8.6-12.3 QD2 LEU 87 - HB3 MET 383 far 0 93 0 - 9.6-19.1 Violated in 0 structures by 0.00 A. Peak 2961 from c13no.peaks (0.98, 2.60, 31.51 ppm; 5.50 A increased from 4.77 A): 2 out of 4 assignments used, quality = 1.00: ?HB3 LEU 73 + HG2 MET 83 OK 100 100 100 100 4.2-5.4 1898/1.8=98...(6) QD2 LEU 87 + HG2 MET 83 OK 49 93 65 81 5.4-6.4 3134/2949=65...(4) QD2 LEU 68 - HG2 MET 383 far 0 87 0 - 7.7-24.2 QD2 LEU 68 - HG2 MET 83 far 0 87 0 - 9.7-13.9 Violated in 0 structures by 0.00 A. Peak 2962 from c13no.peaks (0.74, 1.66, 33.87 ppm; 4.33 A): 2 out of 6 assignments used, quality = 1.00: QD1 LEU 84 + HB3 MET 83 OK 100 100 100 100 2.5-3.6 3004/1.8=95...(13) ?HB3 LEU 73 + HB3 MET 83 OK 88 95 100 93 2.3-4.4 8122/4.1=48, 2968/1.8=39...(7) QD1 LEU 87 - HB3 MET 83 far 7 100 8 - 3.8-6.8 QD2 LEU 89 - HB3 MET 83 far 0 100 0 - 8.5-12.7 QD2 LEU 45 - HB3 MET 383 far 0 95 0 - 9.5-29.0 QD1 LEU 65 - HB3 MET 83 far 0 97 0 - 9.6-12.0 Violated in 0 structures by 0.00 A. Peak 2963 from c13no.peaks (0.27, 1.66, 33.87 ppm; 4.69 A): 2 out of 5 assignments used, quality = 0.99: QD1 LEU 73 + HB3 MET 83 OK 99 99 100 100 1.9-4.9 2.1/2964=75, 1924/3.0=61...(26) ?HB3 LEU 73 + HB3 MET 83 OK 32 39 100 84 2.3-4.4 1635/4.1=28, 2969/1.8=23...(10) HB3 ARG 44 - HB3 MET 83 far 0 81 0 - 9.7-14.2 QD2 LEU 62 - HB3 MET 83 far 0 96 0 - 9.9-12.4 HB3 ARG 44 - HB3 MET 383 far 0 81 0 - 10.0-31.6 Violated in 0 structures by 0.00 A. Peak 2964 from c13no.peaks (-0.65, 1.66, 33.87 ppm; 4.70 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 73 + HB3 MET 83 OK 99 99 100 100 1.4-4.1 1784/3.0=77, 2970/1.8=70...(23) Violated in 0 structures by 0.00 A. Peak 2965 from c13no.peaks (1.66, 2.22, 33.87 ppm; 3.46 A): 1 out of 6 assignments used, quality = 1.00: HB3 MET 83 + HB2 MET 83 OK 100 100 100 100 1.8-1.8 1.8=100 QG ARG 46 - HB2 MET 383 far 0 92 0 - 7.2-29.7 HB3 LEU 87 - HB2 MET 83 far 0 63 0 - 7.5-9.7 QB GLN 91 - HB2 MET 383 far 0 76 0 - 9.5-22.4 QB GLN 91 - HB2 MET 83 far 0 76 0 - 9.6-11.4 Violated in 0 structures by 0.00 A. Peak 2967 from c13no.peaks (2.15, 2.22, 33.87 ppm; 3.48 A): 1 out of 7 assignments used, quality = 1.00: HG3 MET 83 + HB2 MET 83 OK 100 100 100 100 2.3-3.0 2.9=100 QB GLU 85 - HB2 MET 83 far 0 65 0 - 5.8-6.9 QG GLU 90 - HB2 MET 383 far 0 97 0 - 6.6-24.6 QG GLU 90 - HB2 MET 83 far 0 97 0 - 8.7-13.4 QB GLN 71 - HB2 MET 83 far 0 98 0 - 8.9-10.5 QB GLU 67 - HB2 MET 83 far 0 63 0 - 9.7-11.3 HB3 GLN 64 - HB2 MET 383 far 0 98 0 - 9.7-25.5 Violated in 0 structures by 0.00 A. Peak 2968 from c13no.peaks (0.74, 2.22, 33.87 ppm; 4.48 A): 3 out of 6 assignments used, quality = 1.00: QD1 LEU 84 + HB2 MET 83 OK 100 100 100 100 2.0-3.0 3004=85, 1080/1078=72...(13) ?HB3 LEU 73 + HB2 MET 83 OK 90 95 100 95 2.2-3.7 8122/8124=55...(7) QD1 LEU 87 + HB2 MET 83 OK 23 100 25 92 4.0-6.6 3133/2970=45...(7) QD2 LEU 89 - HB2 MET 83 far 0 100 0 - 8.1-12.3 QD2 LEU 45 - HB2 MET 383 far 0 95 0 - 9.3-29.4 QD1 LEU 65 - HB2 MET 83 far 0 97 0 - 9.7-11.6 Violated in 0 structures by 0.00 A. Peak 2969 from c13no.peaks (0.27, 2.22, 33.87 ppm; 5.07 A): 2 out of 4 assignments used, quality = 0.99: QD1 LEU 73 + HB2 MET 83 OK 99 99 100 100 2.0-4.4 2.1/2970=78, 1924/3.0=70...(28) ?HB3 LEU 73 + HB2 MET 83 OK 34 39 100 87 2.2-3.7 1635/8124=30...(9) HB3 ARG 44 - HB2 MET 383 far 0 81 0 - 9.3-32.3 QD2 LEU 62 - HB2 MET 83 far 0 96 0 - 9.7-12.2 Violated in 0 structures by 0.00 A. Peak 2970 from c13no.peaks (-0.64, 2.22, 33.87 ppm; 5.00 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + HB2 MET 83 OK 100 100 100 100 1.7-3.7 2964/1.8=85, 2973/3.0=84...(25) Violated in 0 structures by 0.00 A. Peak 2971 from c13no.peaks (2.15, 3.66, 60.59 ppm; 3.60 A): 1 out of 4 assignments used, quality = 0.99: HG3 MET 83 + HA MET 83 OK 99 100 100 99 2.3-2.9 3.8=82, 2981/3.0=43...(12) QB GLU 85 - HA MET 83 far 0 65 0 - 4.5-6.0 QG GLU 90 - HA MET 383 far 0 97 0 - 6.9-25.3 QG GLU 90 - HA MET 83 far 0 97 0 - 7.5-11.5 Violated in 0 structures by 0.00 A. Peak 2972 from c13no.peaks (0.27, 3.66, 60.59 ppm; 4.91 A increased from 4.62 A): 2 out of 3 assignments used, quality = 0.99: QD1 LEU 73 + HA MET 83 OK 99 99 100 100 3.3-5.0 1924=99, 2.1/2973=93...(20) ?HB3 LEU 73 + HA MET 83 OK 31 39 98 83 4.8-5.5 1635/1640=28...(7) QD2 LEU 62 - HA MET 83 far 0 96 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 2973 from c13no.peaks (-0.64, 3.66, 60.59 ppm; 3.99 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + HA MET 83 OK 100 100 100 100 2.3-3.2 1784=93, 3068/3062=51...(23) Violated in 0 structures by 0.00 A. Peak 2974 from c13no.peaks (0.70, 3.66, 60.59 ppm; 3.71 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 45 - HA MET 383 far 0 65 0 - 7.4-30.0 Violated in 20 structures by 1.39 A. Peak 2975 from c13no.peaks (0.90, 3.66, 60.59 ppm; 4.33 A increased from 4.08 A): 1 out of 7 assignments used, quality = 0.91: QD2 LEU 86 + HA MET 83 OK 91 98 98 95 1.5-4.8 2.1/3062=79, 1098/382=50...(5) ?HB3 LEU 73 - HA MET 83 far 10 100 10 - 4.8-5.5 QG2 VAL 77 - HA MET 83 far 0 95 0 - 6.2-7.8 QG1 VAL 77 - HA MET 83 far 0 100 0 - 6.2-9.9 QG1 VAL 88 - HA MET 83 far 0 99 0 - 8.3-9.0 QD2 LEU 86 - HA MET 383 far 0 98 0 - 8.4-21.9 QQG VAL 104 - HA MET 383 far 0 65 0 - 9.7-20.9 Violated in 2 structures by 0.04 A. Peak 2976 from c13no.peaks (1.78, 3.66, 60.59 ppm; 4.35 A increased from 3.48 A): 3 out of 6 assignments used, quality = 1.00: QE MET 83 + HA MET 83 OK 100 100 100 100 3.7-4.2 1640=100, 8124/3.0=78...(12) HB2 LEU 86 + HA MET 83 OK 46 96 50 95 2.6-5.5 3055/3062=68...(4) HG LEU 86 + HA MET 83 OK 44 60 75 98 2.4-5.7 2.1/3062=79, 2.1/2975=73...(4) QB LEU 84 - HA MET 83 far 0 81 0 - 5.4-5.6 HG2 ARG 78 - HA MET 83 far 0 99 0 - 6.8-7.9 HB3 ARG 74 - HA MET 83 far 0 81 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 2977 from c13no.peaks (1.78, 2.22, 33.87 ppm; 3.66 A): 1 out of 8 assignments used, quality = 1.00: QE MET 83 + HB2 MET 83 OK 100 100 100 100 1.6-2.3 8124=98, 8130/3.0=46...(11) HG LEU 86 - HB2 MET 83 far 0 60 0 - 4.3-8.3 QB LEU 84 - HB2 MET 83 far 0 81 0 - 4.5-5.0 HB2 LEU 86 - HB2 MET 83 far 0 96 0 - 5.1-8.3 HG2 ARG 78 - HB2 MET 83 far 0 99 0 - 6.3-7.7 HB3 ARG 74 - HB2 MET 83 far 0 81 0 - 7.1-8.0 HB2 LEU 86 - HB2 MET 383 far 0 96 0 - 8.6-25.5 HG LEU 86 - HB2 MET 383 far 0 60 0 - 9.3-26.4 Violated in 0 structures by 0.00 A. Peak 2978 from c13no.peaks (8.05, 3.66, 60.59 ppm; 4.11 A): 1 out of 3 assignments used, quality = 1.00: H LEU 84 + HA MET 83 OK 100 100 100 100 3.4-3.6 3.6=100 H ARG 78 - HA MET 83 far 0 85 0 - 7.0-8.1 H CYS 49 - HA MET 383 far 0 87 0 - 9.6-31.8 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 1 assignment used, quality = 0.87: H MET 83 + HA MET 83 OK 87 87 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2980 from c13no.peaks (8.05, 2.15, 31.51 ppm; 5.20 A increased from 4.63 A): 1 out of 2 assignments used, quality = 1.00: H LEU 84 + HG3 MET 83 OK 100 100 100 100 4.1-5.2 4.8=100 H ARG 78 - HG3 MET 83 far 15 85 18 - 5.4-6.5 Violated in 0 structures by 0.00 A. Peak 2981 from c13no.peaks (8.25, 2.15, 31.51 ppm; 4.38 A): 1 out of 1 assignment used, quality = 0.97: H MET 83 + HG3 MET 83 OK 97 97 100 100 2.1-4.5 1068/1.8=91, 3.0/2971=77...(15) Violated in 4 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 2 assignments used, quality = 0.92: H GLN 82 + HG2 MET 83 OK 89 92 100 97 3.8-5.9 338/1068=83, 1646/3.3=55...(4) H GLU 85 + HG2 MET 83 OK 24 99 25 96 5.2-7.1 355/4.8=76, 356/1068=71...(4) Violated in 2 structures by 0.01 A. Peak 2983 from c13no.peaks (8.04, 2.60, 31.51 ppm; 5.03 A increased from 4.74 A): 2 out of 2 assignments used, quality = 1.00: H LEU 84 + HG2 MET 83 OK 97 97 100 100 3.8-5.0 4.8=100 H ARG 78 + HG2 MET 83 OK 96 97 100 99 4.6-5.6 1025/3.3=87, 1022=74...(4) Violated in 0 structures by 0.00 A. Peak 2984 from c13no.peaks (8.24, 2.60, 31.51 ppm; 4.11 A): 1 out of 1 assignment used, quality = 1.00: H MET 83 + HG2 MET 83 OK 100 100 100 100 1.9-3.6 1068=100, 2981/1.8=67...(14) Violated in 0 structures by 0.00 A. Peak 2985 from c13no.peaks (8.04, 1.66, 33.87 ppm; 4.21 A): 1 out of 2 assignments used, quality = 0.97: H LEU 84 + HB3 MET 83 OK 97 97 100 100 2.4-3.7 1078/1.8=91, 4.6=76...(12) H ARG 78 - HB3 MET 83 far 2 97 3 - 4.7-6.9 Violated in 0 structures by 0.00 A. Peak 2986 from c13no.peaks (8.25, 1.66, 33.87 ppm; 4.29 A): 1 out of 1 assignment used, quality = 0.97: H MET 83 + HB3 MET 83 OK 97 97 100 100 2.1-3.6 4.0=100 Violated in 0 structures by 0.00 A. Peak 2987 from c13no.peaks (8.05, 2.22, 33.87 ppm; 4.24 A): 1 out of 2 assignments used, quality = 1.00: H LEU 84 + HB2 MET 83 OK 100 100 100 100 2.1-3.3 1078=95, 2985/1.8=75...(12) H ARG 78 - HB2 MET 83 far 0 85 0 - 4.9-6.4 Violated in 0 structures by 0.00 A. Peak 2988 from c13no.peaks (8.24, 2.22, 33.87 ppm; 4.24 A): 1 out of 1 assignment used, quality = 1.00: H MET 83 + HB2 MET 83 OK 100 100 100 100 2.2-3.5 4.0=100 Violated in 0 structures by 0.00 A. Peak 2990 from c13no.peaks (3.79, 1.66, 33.87 ppm; 4.83 A increased from 4.54 A): 2 out of 4 assignments used, quality = 0.99: HA LYS 80 + HB3 MET 83 OK 96 100 98 98 2.7-5.0 8127/4.1=75, 2903/4.0=54...(7) HA LEU 84 + HB3 MET 83 OK 71 71 100 100 3.9-5.0 2.9/2985=77, ~1078=63...(10) HA ARG 66 - HB3 MET 83 far 0 96 0 - 7.1-8.8 HA3 GLY 94 - HB3 MET 383 far 0 100 0 - 8.0-29.2 Violated in 0 structures by 0.00 A. Peak 2991 from c13no.peaks (3.79, 2.22, 33.87 ppm; 4.54 A): 2 out of 5 assignments used, quality = 0.99: HA LYS 80 + HB2 MET 83 OK 96 100 98 98 2.7-4.7 8127/8124=76...(8) HA LEU 84 + HB2 MET 83 OK 70 71 100 99 3.7-4.8 2.9/1078=79, 4.0/3004=57...(8) HA ARG 66 - HB2 MET 83 far 0 96 0 - 7.0-8.2 HA3 GLY 94 - HB2 MET 383 far 0 100 0 - 7.8-30.1 HD3 PRO 112 - HB2 MET 83 far 0 87 0 - 9.9-13.8 Violated in 0 structures by 0.00 A. Peak 2992 from c13no.peaks (0.74, 1.82, 28.93 ppm; 2.98 A): 1 out of 9 assignments used, quality = 1.00: QD1 LEU 84 + HG LEU 84 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 87 - HG LEU 84 far 2 100 3 - 3.4-6.1 QD2 LEU 89 - HG LEU 84 far 0 99 0 - 6.6-11.5 QD1 LEU 65 - HG LEU 84 far 0 97 0 - 7.0-9.2 QD1 LEU 87 - HG LEU 384 far 0 100 0 - 7.2-18.6 QD2 LEU 45 - HG LEU 384 far 0 93 0 - 8.0-26.9 QD2 LEU 89 - HG LEU 384 far 0 99 0 - 8.8-18.5 QD1 LEU 65 - HG LEU 384 far 0 97 0 - 9.2-16.2 Violated in 0 structures by 0.00 A. Peak 2993 from c13no.peaks (0.28, 1.82, 28.93 ppm; 4.38 A increased from 3.89 A): 1 out of 6 assignments used, quality = 1.00: QD1 LEU 73 + HG LEU 84 OK 100 100 100 100 2.8-4.7 2997/2.1=82, 2939/321=69...(18) ?HB3 LEU 73 - HG LEU 84 poor 17 39 93 46 3.8-5.1 1081/3022=18...(5) HB3 ARG 44 - HG LEU 384 far 0 89 0 - 6.4-29.8 QD2 LEU 62 - HG LEU 84 far 0 99 0 - 7.0-10.0 QD2 LEU 62 - HG LEU 384 far 0 99 0 - 8.0-13.1 QD1 LEU 73 - HG LEU 384 far 0 100 0 - 8.8-17.6 Violated in 4 structures by 0.04 A. Peak 2994 from c13no.peaks (1.76, 0.74, 25.37 ppm; 2.55 A increased from 2.40 A): 2 out of 14 assignments used, quality = 1.00: QB LEU 84 + QD1 LEU 84 OK 100 100 100 100 2.2-2.5 2.3=100 QE MET 83 + QD1 LEU 84 OK 83 93 100 89 1.8-3.0 1636=37, 8124/3004=22...(17) QD LYS 80 - QD1 LEU 84 far 7 87 8 - 2.4-5.3 HG2 ARG 70 - QD1 LEU 84 far 2 92 3 - 2.2-4.5 HB2 LEU 86 - QD1 LEU 84 far 0 100 0 - 5.5-7.0 QB ARG 48 - QD1 LEU 384 far 0 76 0 - 6.1-21.4 HB2 LEU 86 - QD1 LEU 384 far 0 100 0 - 6.6-21.3 HG LEU 89 - QD1 LEU 84 far 0 63 0 - 6.9-11.2 QD LYS 80 - QD1 LEU 384 far 0 87 0 - 7.0-14.5 HG2 ARG 78 - QD1 LEU 84 far 0 98 0 - 7.0-8.6 QB ARG 48 - QD1 LEU 84 far 0 76 0 - 8.6-11.0 HG LEU 89 - QD1 LEU 384 far 0 63 0 - 9.3-21.2 HB2 LEU 62 - QD1 LEU 84 far 0 99 0 - 9.5-11.9 Violated in 0 structures by 0.00 A. Peak 2995 from c13no.peaks (1.82, 0.74, 25.37 ppm; 2.40 A): 1 out of 11 assignments used, quality = 1.00: HG LEU 84 + QD1 LEU 84 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 87 - QD1 LEU 84 far 0 95 0 - 3.3-5.5 HG LEU 86 - QD1 LEU 84 far 0 90 0 - 4.4-7.7 HB3 ARG 74 - QD1 LEU 84 far 0 73 0 - 5.8-6.4 HG LEU 86 - QD1 LEU 384 far 0 90 0 - 7.0-21.9 HG3 PRO 112 - QD1 LEU 84 far 0 100 0 - 7.0-11.5 HG2 GLN 91 - QD1 LEU 384 far 0 90 0 - 7.0-20.4 HG2 GLN 91 - QD1 LEU 84 far 0 90 0 - 8.1-11.0 HG3 PRO 112 - QD1 LEU 384 far 0 100 0 - 8.2-16.2 HG LEU 87 - QD1 LEU 384 far 0 95 0 - 8.4-17.3 HB3 GLU 41 - QD1 LEU 384 far 0 68 0 - 9.5-27.8 Violated in 0 structures by 0.00 A. Peak 2996 from c13no.peaks (3.62, 0.74, 25.37 ppm; 3.24 A): 1 out of 1 assignment used, quality = 0.94: HA ARG 70 + QD1 LEU 84 OK 94 98 100 96 1.8-3.7 2.5/2573=39, 3.0/8321=33...(14) Violated in 1 structures by 0.02 A. Peak 2997 from c13no.peaks (0.28, 0.74, 25.37 ppm; 2.74 A): 1 out of 7 assignments used, quality = 0.94: QD1 LEU 73 + QD1 LEU 84 OK 94 100 100 94 1.5-3.2 2.1/3067=37, 1918=33...(21) ?HB3 LEU 73 - QD1 LEU 84 poor 19 39 100 48 1.7-3.0 1777/3067=12...(11) HB3 ARG 44 - QD1 LEU 384 far 0 89 0 - 6.1-24.3 QD2 LEU 62 - QD1 LEU 84 far 0 99 0 - 6.9-8.9 QD2 LEU 62 - QD1 LEU 384 far 0 99 0 - 8.1-11.6 HB3 ARG 44 - QD1 LEU 84 far 0 89 0 - 8.3-10.7 QD1 LEU 73 - QD1 LEU 384 far 0 100 0 - 8.9-16.0 Violated in 1 structures by 0.03 A. Peak 2998 from c13no.peaks (0.89, 1.76, 41.15 ppm; 4.67 A increased from 3.74 A): 2 out of 12 assignments used, quality = 0.95: QG1 VAL 88 + QB LEU 84 OK 91 95 100 96 3.6-4.6 2.1/3001=80, 3.2/3138=54...(5) QD2 LEU 86 + QB LEU 84 OK 44 100 48 93 4.0-7.1 1090/1087=62...(5) ?HB3 LEU 73 - QB LEU 84 poor 18 100 65 27 4.5-5.8 8187/2938=27 QD2 LEU 86 - QB LEU 384 far 0 100 0 - 5.9-17.0 QQG VAL 104 - QB LEU 384 far 0 78 0 - 7.0-15.8 HB3 LEU 96 - QB LEU 384 far 0 68 0 - 7.3-21.9 QG2 VAL 77 - QB LEU 84 far 0 99 0 - 8.0-8.8 QG1 VAL 88 - QB LEU 384 far 0 95 0 - 8.3-11.0 QQG VAL 104 - QB LEU 84 far 0 78 0 - 8.7-12.2 QG1 VAL 77 - QB LEU 84 far 0 98 0 - 8.7-10.8 QG2 ILE 100 - QB LEU 384 far 0 99 0 - 8.9-18.2 QD1 ILE 100 - QB LEU 384 far 0 93 0 - 9.2-19.0 Violated in 0 structures by 0.00 A. Peak 2999 from c13no.peaks (1.35, 1.76, 41.15 ppm; 3.32 A): 0 out of 9 assignments used, quality = 0.00: HB3 LEU 65 - QB LEU 84 far 0 100 0 - 4.5-6.5 HB3 LEU 89 - QB LEU 84 far 0 89 0 - 5.3-8.0 HB3 LEU 86 - QB LEU 84 far 0 96 0 - 5.3-7.3 HB3 LEU 93 - QB LEU 384 far 0 85 0 - 5.7-22.2 HB3 LEU 86 - QB LEU 384 far 0 96 0 - 7.7-19.9 HB3 LEU 89 - QB LEU 384 far 0 89 0 - 8.3-18.3 HB3 LEU 65 - QB LEU 384 far 0 100 0 - 8.6-15.0 HB3 LEU 93 - QB LEU 84 far 0 85 0 - 9.2-14.4 Violated in 20 structures by 1.09 A. Peak 3000 from c13no.peaks (2.20, 1.76, 41.15 ppm; 5.12 A increased from 4.10 A): 1 out of 6 assignments used, quality = 0.76: HB2 MET 83 + QB LEU 84 OK 76 76 100 100 4.5-5.0 3004/2.3=98...(13) HG3 GLU 113 - QB LEU 84 poor 18 65 28 - 4.2-10.9 HG3 GLU 113 - QB LEU 384 far 5 65 8 - 5.1-16.1 HG3 GLU 81 - QB LEU 84 far 4 76 5 - 5.2-6.7 HG3 GLU 81 - QB LEU 384 far 0 76 0 - 6.7-20.0 HG2 PRO 98 - QB LEU 384 far 0 97 0 - 9.3-29.5 Violated in 0 structures by 0.00 A. Peak 3001 from c13no.peaks (2.35, 1.76, 41.15 ppm; 4.42 A increased from 4.16 A): 1 out of 8 assignments used, quality = 0.61: HB VAL 88 + QB LEU 84 OK 61 71 100 86 2.7-4.4 3.0/3138=50, 3.9/3015=42...(5) HB2 LEU 87 - QB LEU 84 far 8 81 10 - 3.3-6.8 HG2 GLN 101 - QB LEU 384 far 0 68 0 - 6.2-22.9 HB2 LEU 87 - QB LEU 384 far 0 81 0 - 6.4-19.5 HG2 GLU 67 - QB LEU 384 far 0 68 0 - 6.5-18.6 HG2 GLU 67 - QB LEU 84 far 0 68 0 - 7.3-9.0 HG3 GLU 60 - QB LEU 384 far 0 99 0 - 7.8-19.3 HB VAL 88 - QB LEU 384 far 0 71 0 - 9.3-14.3 Violated in 3 structures by 0.04 A. Peak 3002 from c13no.peaks (2.59, 0.74, 25.37 ppm; 3.84 A): 1 out of 6 assignments used, quality = 0.86: HB2 CYS 69 + QD1 LEU 84 OK 86 97 100 89 1.7-3.5 984/8323=36, 3005/2.3=35...(9) HG2 MET 83 - QD1 LEU 84 far 10 100 10 - 4.2-5.0 HD3 ARG 44 - QD1 LEU 84 far 0 87 0 - 7.0-8.7 HD3 ARG 44 - QD1 LEU 384 far 0 87 0 - 7.1-23.3 HB3 PHE 50 - QD1 LEU 384 far 0 73 0 - 8.4-20.8 HB3 PHE 50 - QD1 LEU 84 far 0 73 0 - 9.8-11.6 Violated in 0 structures by 0.00 A. Peak 3003 from c13no.peaks (2.36, 0.74, 25.37 ppm; 3.81 A): 0 out of 5 assignments used, quality = 0.00: HG2 GLU 76 - QD1 LEU 84 far 0 57 0 - 7.1-8.1 HG2 GLU 67 - QD1 LEU 84 far 0 89 0 - 7.2-8.8 HG2 GLU 67 - QD1 LEU 384 far 0 89 0 - 7.2-20.1 HG2 GLN 101 - QD1 LEU 384 far 0 89 0 - 8.4-23.0 HG3 GLU 60 - QD1 LEU 384 far 0 100 0 - 8.6-20.2 Violated in 20 structures by 2.97 A. Peak 3004 from c13no.peaks (2.20, 0.74, 25.37 ppm; 3.40 A): 1 out of 6 assignments used, quality = 0.81: HB2 MET 83 + QD1 LEU 84 OK 81 85 100 96 2.0-3.0 1078/1080=47...(12) HG3 GLU 81 - QD1 LEU 84 far 0 85 0 - 5.7-7.6 HG3 GLU 113 - QD1 LEU 384 far 0 76 0 - 6.0-17.6 HG3 GLU 113 - QD1 LEU 84 far 0 76 0 - 6.6-12.9 HG3 GLU 81 - QD1 LEU 384 far 0 85 0 - 7.9-20.4 HB VAL 77 - QD1 LEU 84 far 0 97 0 - 7.9-9.0 Violated in 0 structures by 0.00 A. Peak 3005 from c13no.peaks (2.58, 1.76, 41.15 ppm; 5.17 A): 1 out of 3 assignments used, quality = 0.72: HB2 CYS 69 + QB LEU 84 OK 72 73 100 97 1.9-4.2 3002/2.3=85, 4.7/8249=51...(7) HG2 MET 83 - QB LEU 84 far 0 87 0 - 6.1-7.0 HB2 PRO 97 - QB LEU 384 far 0 100 0 - 8.9-26.7 Violated in 0 structures by 0.00 A. Peak 3006 from c13no.peaks (4.00, 0.74, 25.37 ppm; 4.27 A increased from 3.59 A): 1 out of 9 assignments used, quality = 0.85: HD2 PRO 75 + QD1 LEU 84 OK 85 100 85 100 3.8-5.0 2683=84, 2.9/2697=66...(12) HB3 SER 79 - QD1 LEU 84 far 0 99 0 - 5.2-6.8 HA GLN 71 - QD1 LEU 84 far 0 68 0 - 5.8-7.6 HB3 SER 111 - QD1 LEU 84 far 0 97 0 - 7.1-13.2 HA ARG 46 - QD1 LEU 384 far 0 73 0 - 8.2-25.5 HA PHE 92 - QD1 LEU 384 far 0 96 0 - 9.2-18.2 HA PHE 92 - QD1 LEU 84 far 0 96 0 - 9.8-12.1 HB3 SER 79 - QD1 LEU 384 far 0 99 0 - 9.8-20.7 HA PRO 112 - QD1 LEU 84 far 0 71 0 - 9.9-13.2 Violated in 3 structures by 0.11 A. Peak 3007 from c13no.peaks (4.34, 0.74, 25.37 ppm; 4.44 A increased from 3.95 A): 1 out of 2 assignments used, quality = 0.98: HA PRO 75 + QD1 LEU 84 OK 98 99 100 99 3.6-4.6 2.2/2697=80, 2695=68...(6) HA ALA 61 - QD1 LEU 384 far 0 71 0 - 8.2-18.3 Violated in 3 structures by 0.02 A. Peak 3008 from c13no.peaks (4.20, 1.76, 41.15 ppm; 4.19 A): 0 out of 6 assignments used, quality = 0.00: HA GLU 67 - QB LEU 84 far 0 93 0 - 5.0-6.8 HA LEU 86 - QB LEU 384 far 0 99 0 - 6.2-19.6 HA LEU 86 - QB LEU 84 far 0 99 0 - 6.5-6.9 HA GLU 60 - QB LEU 384 far 0 71 0 - 9.5-18.1 HA GLU 76 - QB LEU 84 far 0 100 0 - 9.8-11.4 HA GLU 67 - QB LEU 384 far 0 93 0 - 9.9-19.3 Violated in 20 structures by 1.56 A. Peak 3009 from c13no.peaks (7.20, 1.76, 41.15 ppm; 4.84 A increased from 3.87 A): 1 out of 5 assignments used, quality = 0.99: H LEU 86 + QB LEU 84 OK 99 99 100 100 4.1-4.6 383/2.5=79, 358/1087=79...(10) HZ PHE 47 - QB LEU 84 far 14 90 15 - 5.2-6.2 HZ PHE 47 - QB LEU 384 far 0 90 0 - 6.6-17.4 HD1 TRP 72 - QB LEU 84 far 0 85 0 - 8.1-9.6 H LEU 86 - QB LEU 384 far 0 99 0 - 8.5-18.8 Violated in 2 structures by 0.01 A. Peak 3011 from c13no.peaks (7.58, 1.76, 41.15 ppm; 4.88 A increased from 4.34 A): 1 out of 2 assignments used, quality = 0.97: H LEU 87 + QB LEU 84 OK 97 97 100 100 4.1-4.8 3017/2.5=79...(10) H LEU 87 - QB LEU 384 far 0 97 0 - 7.5-17.1 Violated in 0 structures by 0.00 A. Peak 3012 from c13no.peaks (7.87, 1.76, 41.15 ppm; 3.74 A): 1 out of 4 assignments used, quality = 1.00: H GLU 85 + QB LEU 84 OK 100 100 100 100 2.1-2.9 1087=93, 354/1079=68...(11) H GLN 82 - QB LEU 84 far 0 73 0 - 4.6-5.3 HE21 GLN 71 - QB LEU 384 far 0 97 0 - 7.5-21.2 HE21 GLN 71 - QB LEU 84 far 0 97 0 - 7.9-9.7 Violated in 0 structures by 0.00 A. Peak 3013 from c13no.peaks (8.05, 1.76, 41.15 ppm; 3.23 A): 1 out of 4 assignments used, quality = 0.99: H LEU 84 + QB LEU 84 OK 99 100 100 99 2.3-2.7 3.2=99 H CYS 49 - QB LEU 384 far 0 71 0 - 6.0-23.6 H ARG 78 - QB LEU 84 far 0 68 0 - 8.7-9.2 H ALA 102 - QB LEU 384 far 0 60 0 - 8.8-26.4 Violated in 0 structures by 0.00 A. Peak 3014 from c13no.peaks (8.26, 1.76, 41.15 ppm; 4.97 A increased from 4.68 A): 1 out of 1 assignment used, quality = 0.90: H MET 83 + QB LEU 84 OK 90 90 100 100 4.2-4.9 353/1079=93, 1074/2.3=80...(8) Violated in 1 structures by 0.00 A. Peak 3015 from c13no.peaks (8.97, 1.76, 41.15 ppm; 5.25 A): 1 out of 2 assignments used, quality = 0.93: H VAL 88 + QB LEU 84 OK 93 93 100 100 3.3-4.2 3098/3117=78...(11) H VAL 88 - QB LEU 384 far 0 93 0 - 7.9-16.1 Violated in 0 structures by 0.00 A. Peak 3016 from c13no.peaks (7.20, 3.76, 59.70 ppm; 5.03 A): 1 out of 4 assignments used, quality = 0.93: H LEU 86 + HA LEU 84 OK 93 93 100 100 3.3-4.1 383=86, 358/3.6=84...(12) HZ PHE 47 - HA LEU 84 poor 15 73 20 - 5.2-6.2 HD1 TRP 72 - HA LEU 84 far 0 65 0 - 7.1-8.5 HZ PHE 47 - HA LEU 384 far 0 73 0 - 9.8-20.9 Violated in 0 structures by 0.00 A. Peak 3017 from c13no.peaks (7.59, 3.76, 59.70 ppm; 4.35 A): 1 out of 2 assignments used, quality = 0.85: H LEU 87 + HA LEU 84 OK 85 85 100 100 3.2-3.8 3091/3124=57...(10) H ALA 95 - HA LEU 384 far 0 68 0 - 7.6-23.8 Violated in 0 structures by 0.00 A. Peak 3018 from c13no.peaks (7.87, 3.76, 59.70 ppm; 4.62 A): 1 out of 3 assignments used, quality = 1.00: H GLU 85 + HA LEU 84 OK 100 100 100 100 3.2-3.6 3.6=100 H GLN 82 - HA LEU 84 far 0 73 0 - 6.1-6.8 HE21 GLN 71 - HA LEU 84 far 0 97 0 - 8.9-10.6 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 2.9=100 H CYS 49 - HA LEU 384 far 0 71 0 - 8.1-27.2 H ARG 78 - HA LEU 84 far 0 68 0 - 9.5-10.0 Violated in 0 structures by 0.00 A. Peak 3020 from c13no.peaks (8.97, 3.76, 59.70 ppm; 5.03 A): 1 out of 1 assignment used, quality = 0.93: H VAL 88 + HA LEU 84 OK 93 93 100 100 3.3-4.2 3098/3123=70...(10) Violated in 0 structures by 0.00 A. Peak 3021 from c13no.peaks (7.88, 1.82, 28.93 ppm; 5.18 A increased from 4.14 A): 1 out of 3 assignments used, quality = 0.97: H GLU 85 + HG LEU 84 OK 97 97 100 100 3.7-5.2 1087/2.5=97, 3024/2.1=92...(4) HE21 GLN 71 - HG LEU 84 far 0 85 0 - 7.1-10.7 HE21 GLN 71 - HG LEU 384 far 0 85 0 - 7.2-25.0 Violated in 0 structures by 0.00 A. Peak 3022 from c13no.peaks (8.05, 1.82, 28.93 ppm; 3.78 A increased from 3.56 A): 1 out of 3 assignments used, quality = 0.99: H LEU 84 + HG LEU 84 OK 99 100 100 99 1.9-3.7 1079/321=85, 3025/2.1=79...(9) H ARG 78 - HG LEU 84 far 0 68 0 - 7.4-9.6 H CYS 49 - HG LEU 384 far 0 71 0 - 8.3-28.4 Violated in 0 structures by 0.00 A. Peak 3023 from c13no.peaks (7.20, 0.74, 25.37 ppm; 5.14 A increased from 4.57 A): 1 out of 5 assignments used, quality = 0.93: H LEU 86 + QD1 LEU 84 OK 93 93 100 100 4.6-5.0 3009/2.3=78, 358/3024=73...(8) HD1 TRP 72 - QD1 LEU 84 far 3 65 5 - 5.6-7.2 HZ PHE 47 - QD1 LEU 84 far 0 73 0 - 6.0-7.4 HZ PHE 47 - QD1 LEU 384 far 0 73 0 - 8.4-18.2 H LEU 86 - QD1 LEU 384 far 0 93 0 - 9.2-20.1 Violated in 2 structures by 0.01 A. Peak 3024 from c13no.peaks (7.88, 0.74, 25.37 ppm; 4.33 A increased from 4.08 A): 1 out of 4 assignments used, quality = 0.97: H GLU 85 + QD1 LEU 84 OK 97 97 100 100 3.7-4.3 1087/2.3=90, 354/1080=74...(11) HE21 GLN 71 - QD1 LEU 84 far 0 85 0 - 6.5-8.4 HE21 GLN 71 - QD1 LEU 384 far 0 85 0 - 7.8-22.4 H ALA 43 - QD1 LEU 84 far 0 73 0 - 8.9-10.5 Violated in 2 structures by 0.01 A. Peak 3025 from c13no.peaks (8.05, 0.74, 25.37 ppm; 3.34 A): 1 out of 3 assignments used, quality = 1.00: H LEU 84 + QD1 LEU 84 OK 100 100 100 100 1.5-2.9 1080=100, 1079/2.3=75...(17) H ARG 78 - QD1 LEU 84 far 0 68 0 - 5.9-6.4 H CYS 49 - QD1 LEU 384 far 0 71 0 - 8.3-23.8 Violated in 0 structures by 0.00 A. Peak 3026 from c13no.peaks (8.32, 0.74, 25.37 ppm; 4.22 A): 1 out of 3 assignments used, quality = 0.62: H ARG 74 + QD1 LEU 84 OK 62 63 100 98 3.0-4.1 4.8/3006=40, 314/2996=39...(15) H GLN 71 - QD1 LEU 84 poor 19 93 20 - 4.1-5.8 H TYR 52 - QD1 LEU 384 far 0 68 0 - 9.5-23.6 Violated in 0 structures by 0.00 A. Peak 3027 from c13no.peaks (8.66, 0.74, 25.37 ppm; 4.74 A): 0 out of 5 assignments used, quality = 0.00: HE ARG 44 - QD1 LEU 384 far 0 71 0 - 5.4-25.1 H ARG 66 - QD1 LEU 84 far 0 87 0 - 5.7-6.4 HE ARG 44 - QD1 LEU 84 far 0 71 0 - 7.2-11.0 H LEU 65 - QD1 LEU 84 far 0 60 0 - 7.8-8.6 H LEU 65 - QD1 LEU 384 far 0 60 0 - 9.1-16.9 Violated in 20 structures by 1.08 A. Peak 3028 from c13no.peaks (0.75, 2.22, 37.34 ppm; 4.27 A): 0 out of 10 assignments used, quality = 0.00: QD1 LEU 84 - HG3 GLU 81 far 0 96 0 - 5.7-7.6 QD2 LEU 89 - HG3 GLU 381 far 0 93 0 - 5.9-21.6 QD2 LEU 89 - HG3 GLU 81 far 0 93 0 - 7.2-12.7 QD1 LEU 87 - HG3 GLU 81 far 0 96 0 - 7.4-11.0 QD1 LEU 87 - HG3 GLU 381 far 0 96 0 - 7.7-23.1 QD1 LEU 84 - HG3 GLU 381 far 0 96 0 - 7.9-20.4 QD1 LEU 65 - HG3 GLU 381 far 0 100 0 - 8.6-20.1 QD2 LEU 45 - HG3 GLU 381 far 0 78 0 - 9.3-30.8 QD1 LEU 65 - HG3 GLU 81 far 0 100 0 - 9.8-12.4 Violated in 20 structures by 2.11 A. Peak 3029 from c13no.peaks (0.75, 2.42, 37.34 ppm; 4.31 A): 0 out of 21 assignments used, quality = 0.00: QD2 LEU 89 - HG2 GLU 85 far 6 56 10 - 4.5-8.2 QD1 LEU 87 - HG2 GLU 85 far 3 58 5 - 4.7-7.8 QD2 LEU 45 - HG2 GLU 385 far 2 44 5 - 4.3-29.1 QD1 LEU 84 - HG2 GLU 85 far 0 58 0 - 5.0-6.5 QD2 LEU 89 - HG2 GLU 381 far 0 93 0 - 5.1-21.8 QD1 LEU 84 - HG2 GLU 81 far 0 96 0 - 5.8-8.1 QD2 LEU 89 - HG2 GLU 81 far 0 93 0 - 6.0-11.9 QD2 LEU 89 - HG2 GLU 385 far 0 56 0 - 6.3-18.7 QD1 LEU 87 - HG2 GLU 381 far 0 96 0 - 6.4-22.8 QD1 LEU 84 - HG2 GLU 381 far 0 96 0 - 6.6-20.1 QD1 LEU 65 - HG2 GLU 385 far 0 65 0 - 7.7-17.1 QD1 LEU 87 - HG2 GLU 81 far 0 96 0 - 7.7-11.5 QD1 LEU 65 - HG2 GLU 85 far 0 65 0 - 8.0-10.0 QD1 LEU 65 - HG2 GLU 381 far 0 100 0 - 8.6-19.9 QD1 LEU 87 - HG2 GLU 385 far 0 58 0 - 8.7-21.1 QD2 LEU 45 - HG2 GLU 381 far 0 78 0 - 8.9-30.3 QD1 LEU 65 - HG2 GLU 81 far 0 100 0 - 9.8-12.5 QD1 LEU 84 - HG2 GLU 385 far 0 58 0 - 9.9-21.2 Violated in 19 structures by 0.69 A. Peak 3030 from c13no.peaks (0.91, 2.26, 37.34 ppm; 4.03 A): 0 out of 9 assignments used, quality = 0.00: QD2 LEU 86 - HG3 GLU 85 poor 19 68 28 - 2.1-6.3 QG1 VAL 88 - HG3 GLU 85 far 0 98 0 - 4.7-7.5 QD1 LEU 93 - HG3 GLU 385 far 0 85 0 - 5.5-20.2 QD1 LEU 93 - HG3 GLU 85 far 0 85 0 - 6.5-11.7 QG1 VAL 88 - HG3 GLU 385 far 0 98 0 - 8.3-15.3 QD2 LEU 86 - HG3 GLU 385 far 0 68 0 - 9.0-22.3 QG2 ILE 100 - HG3 GLU 385 far 0 90 0 - 9.4-22.5 QG1 VAL 77 - HG3 GLU 85 far 0 95 0 - 9.6-14.9 Violated in 18 structures by 0.78 A. Peak 3031 from c13no.peaks (0.91, 2.39, 37.34 ppm; 5.44 A increased from 4.35 A): 1 out of 20 assignments used, quality = 0.61: QD2 LEU 86 + HG2 GLU 85 OK 61 68 100 89 2.3-5.6 ~3057=80, 1090/1085=44 QD2 LEU 86 - HG2 GLU 381 far 6 37 15 - 2.8-24.3 QG1 VAL 88 - HG2 GLU 85 far 5 98 5 - 5.5-7.3 QD1 LEU 93 - HG2 GLU 385 far 2 85 3 - 5.9-20.9 QD1 LEU 93 - HG2 GLU 381 far 1 49 3 - 3.7-25.1 QG1 VAL 88 - HG2 GLU 381 far 0 61 0 - 6.5-18.2 QG1 VAL 88 - HG2 GLU 81 far 0 61 0 - 6.7-9.8 QD2 LEU 86 - HG2 GLU 81 far 0 37 0 - 6.8-11.2 QD1 LEU 93 - HG2 GLU 85 far 0 85 0 - 7.3-11.2 QD2 LEU 118 - HG2 GLU 81 far 0 65 0 - 7.9-18.2 QD2 LEU 86 - HG2 GLU 385 far 0 68 0 - 8.2-22.3 QD1 LEU 118 - HG2 GLU 381 far 0 53 0 - 8.3-24.4 QG1 VAL 88 - HG2 GLU 385 far 0 98 0 - 8.9-15.5 QG1 VAL 77 - HG2 GLU 85 far 0 95 0 - 8.9-13.4 QG2 ILE 100 - HG2 GLU 381 far 0 53 0 - 9.2-25.2 QD1 LEU 118 - HG2 GLU 81 far 0 53 0 - 9.2-17.6 QG1 VAL 77 - HG2 GLU 81 far 0 57 0 - 9.3-13.9 Violated in 2 structures by 0.01 A. Peak 3032 from c13no.peaks (0.92, 4.07, 59.70 ppm; 4.23 A increased from 3.76 A): 1 out of 7 assignments used, quality = 0.88: QG1 VAL 88 + HA GLU 85 OK 88 90 100 97 3.1-4.3 2.1/3151=85, 4.0/3045=49...(4) QD1 LEU 93 - HA GLU 85 far 0 96 0 - 6.3-9.8 QD1 LEU 93 - HA GLU 385 far 0 96 0 - 6.7-18.1 HB3 LEU 96 - HA GLU 385 far 0 100 0 - 7.4-24.6 QG2 ILE 100 - HA GLU 385 far 0 76 0 - 8.1-20.4 QG1 VAL 88 - HA GLU 385 far 0 90 0 - 8.8-12.7 Violated in 2 structures by 0.00 A. Peak 3033 from c13no.peaks (0.92, 2.12, 30.55 ppm; 5.45 A increased from 4.59 A): 1 out of 11 assignments used, quality = 0.90: QG1 VAL 88 + QB GLU 85 OK 90 90 100 99 4.2-5.5 3032/2.5=93, ~3151=75...(4) QD1 LEU 93 - QB GLU 85 far 10 96 10 - 5.5-9.6 QD1 LEU 93 - QB GLU 385 far 5 96 5 - 5.0-17.7 QG2 ILE 100 - QB GLU 385 far 0 76 0 - 7.4-19.4 QG1 VAL 88 - QB GLU 385 far 0 90 0 - 7.5-12.9 HB3 LEU 96 - QB GLU 385 far 0 100 0 - 7.6-23.3 QD1 LEU 118 - QB GLU 85 far 0 98 0 - 8.7-11.9 QD2 LEU 118 - QB GLU 85 far 0 99 0 - 8.9-12.7 QD1 LEU 118 - QB GLU 385 far 0 98 0 - 9.2-18.6 QG1 VAL 77 - QB GLU 85 far 0 83 0 - 9.8-12.8 Violated in 1 structures by 0.02 A. Peak 3034 from c13no.peaks (4.46, 2.39, 37.34 ppm; 5.50 A increased from 4.82 A): 1 out of 10 assignments used, quality = 0.22: HB2 SER 79 + HG2 GLU 81 OK 22 52 95 44 2.2-5.8 344/4.9=25, 342/4.9=25 HA SER 79 - HG2 GLU 81 poor 19 52 75 48 4.3-7.7 344/4.9=28, 342/4.9=27 HA SER 79 - HG2 GLU 381 far 1 52 3 - 5.2-22.8 HB2 SER 79 - HG2 GLU 381 far 0 52 0 - 6.1-22.8 HB2 SER 79 - HG2 GLU 85 far 0 89 0 - 6.2-9.4 HA PRO 109 - HG2 GLU 81 far 0 65 0 - 6.6-18.5 HA SER 79 - HG2 GLU 85 far 0 89 0 - 8.2-10.0 HB2 SER 79 - HG2 GLU 385 far 0 89 0 - 8.3-25.8 HA SER 79 - HG2 GLU 385 far 0 89 0 - 9.2-25.1 HA GLU 41 - HG2 GLU 381 far 0 65 0 - 9.5-36.0 Violated in 3 structures by 0.17 A. Peak 3035 from c13no.peaks (4.46, 2.26, 37.34 ppm; 4.91 A): 0 out of 5 assignments used, quality = 0.00: HB2 SER 79 - HG3 GLU 85 far 0 89 0 - 6.8-10.7 HA SER 79 - HG3 GLU 85 far 0 89 0 - 8.2-11.3 HB2 SER 79 - HG3 GLU 385 far 0 89 0 - 8.8-24.4 HA PRO 109 - HG3 GLU 85 far 0 100 0 - 8.8-15.2 HA SER 79 - HG3 GLU 385 far 0 89 0 - 9.6-25.6 Violated in 20 structures by 3.14 A. Peak 3036 from c13no.peaks (7.45, 2.26, 37.34 ppm; 4.58 A): 0 out of 1 assignment used, quality = 0.00: H SER 111 - HG3 GLU 85 far 0 100 0 - 5.7-11.7 Violated in 20 structures by 5.36 A. Peak 3037 from c13no.peaks (7.85, 2.26, 37.34 ppm; 4.40 A increased from 3.91 A): 1 out of 8 assignments used, quality = 0.82: H GLU 85 + HG3 GLU 85 OK 82 83 100 99 2.5-4.4 1085/1.8=78, 3.0/325=75...(5) H GLN 82 - HG3 GLU 85 far 15 100 15 - 3.9-7.0 H GLU 114 - HG3 GLU 85 far 0 76 0 - 7.2-12.9 H GLN 82 - HG3 GLU 385 far 0 100 0 - 7.8-22.4 H ALA 43 - HG3 GLU 385 far 0 99 0 - 8.2-32.9 HE21 GLN 71 - HG3 GLU 385 far 0 97 0 - 8.2-28.2 H GLU 85 - HG3 GLU 385 far 0 83 0 - 8.8-21.6 H ALA 42 - HG3 GLU 385 far 0 76 0 - 9.6-35.5 Violated in 1 structures by 0.00 A. Peak 3039 from c13no.peaks (7.46, 2.39, 37.34 ppm; 4.72 A): 0 out of 3 assignments used, quality = 0.00: H SER 111 - HG2 GLU 81 far 0 64 0 - 6.7-15.2 H SER 111 - HG2 GLU 85 far 0 99 0 - 7.1-11.3 H GLN 107 - HG2 GLU 381 far 0 65 0 - 8.1-33.6 Violated in 20 structures by 6.15 A. Peak 3040 from c13no.peaks (7.86, 2.39, 37.34 ppm; 3.57 A): 2 out of 13 assignments used, quality = 0.96: H GLU 85 + HG2 GLU 85 OK 93 96 100 98 2.1-3.4 1085=75, 3.0/1390=52...(6) H GLN 82 + HG2 GLU 81 OK 42 60 78 92 2.1-5.2 2914/1.8=55, 1062/3.0=47...(7) HE21 GLN 71 - HG2 GLU 381 far 3 65 5 - 1.9-26.2 H GLN 82 - HG2 GLU 85 far 2 97 3 - 3.9-5.8 H GLU 85 - HG2 GLU 81 far 0 58 0 - 5.1-7.3 H GLN 82 - HG2 GLU 381 far 0 60 0 - 5.5-22.5 H ALA 43 - HG2 GLU 381 far 0 65 0 - 5.5-33.4 H GLU 85 - HG2 GLU 381 far 0 58 0 - 6.7-22.9 HE21 GLN 71 - HG2 GLU 385 far 0 100 0 - 7.0-28.4 H ALA 42 - HG2 GLU 381 far 0 55 0 - 7.3-36.1 H GLN 82 - HG2 GLU 385 far 0 97 0 - 8.1-23.0 H GLU 85 - HG2 GLU 385 far 0 96 0 - 9.7-21.5 H ALA 43 - HG2 GLU 385 far 0 100 0 - 9.8-32.8 Violated in 0 structures by 0.00 A. Peak 3041 from c13no.peaks (7.46, 2.12, 30.55 ppm; 4.20 A): 0 out of 1 assignment used, quality = 0.00: H SER 111 - QB GLU 85 lone 2 99 23 9 4.2-8.8 3.8/3738=6, 3.6/3712=2 Violated in 20 structures by 5.11 A. Peak 3042 from c13no.peaks (7.84, 2.12, 30.55 ppm; 3.89 A): 2 out of 7 assignments used, quality = 0.75: H GLU 85 + QB GLU 85 OK 65 65 100 100 2.0-2.4 3.4=100 H GLN 82 + QB GLU 85 OK 28 100 75 37 3.9-5.0 ~385=21, ~2930=9...(4) H GLU 114 - QB GLU 85 far 0 90 0 - 5.2-9.8 HE21 GLN 71 - QB GLU 385 far 0 87 0 - 7.3-23.3 H ALA 43 - QB GLU 385 far 0 95 0 - 8.0-28.0 H GLN 82 - QB GLU 385 far 0 100 0 - 9.2-19.3 H GLU 85 - QB GLU 385 far 0 65 0 - 10.0-17.3 Violated in 0 structures by 0.00 A. Peak 3043 from c13no.peaks (8.93, 2.12, 30.55 ppm; 4.76 A): 0 out of 3 assignments used, quality = 0.00: H GLU 113 - QB GLU 85 poor 20 100 20 - 4.3-8.4 H GLY 110 - QB GLU 85 far 0 99 0 - 5.5-10.2 H GLU 113 - QB GLU 385 far 0 100 0 - 9.3-15.5 Violated in 20 structures by 2.82 A. Peak 3044 from c13no.peaks (7.85, 4.07, 59.70 ppm; 3.65 A): 1 out of 4 assignments used, quality = 0.83: H GLU 85 + HA GLU 85 OK 83 83 100 100 2.7-2.8 3.0=100 H GLN 82 - HA GLU 85 far 0 100 0 - 6.1-7.0 H GLU 114 - HA GLU 85 far 0 76 0 - 6.5-11.2 HE21 GLN 71 - HA GLU 385 far 0 97 0 - 9.8-24.9 Violated in 0 structures by 0.00 A. Peak 3045 from c13no.peaks (8.96, 4.07, 59.70 ppm; 4.30 A increased from 4.05 A): 1 out of 1 assignment used, quality = 1.00: H VAL 88 + HA GLU 85 OK 100 100 100 100 3.1-4.1 372=98, 1121/3151=69...(5) Violated in 5 structures by 0.05 A. Peak 3046 from c13no.peaks (1.33, 4.19, 58.51 ppm; 3.63 A): 1 out of 6 assignments used, quality = 0.99: HB3 LEU 86 + HA LEU 86 OK 99 99 100 100 2.3-3.0 2.9=100 HB3 LEU 89 - HA LEU 86 far 5 100 5 - 3.6-7.1 HB3 LEU 65 - HA LEU 86 far 0 89 0 - 8.8-10.4 HB3 LEU 62 - HA LEU 386 far 0 87 0 - 9.5-18.3 HB3 LEU 62 - HA LEU 86 far 0 87 0 - 9.6-13.8 Violated in 0 structures by 0.00 A. Peak 3047 from c13no.peaks (0.69, 1.34, 41.68 ppm; 3.64 A): 1 out of 2 assignments used, quality = 0.78: QD1 LEU 86 + HB3 LEU 86 OK 78 78 100 100 1.9-3.1 3.1=100 Violated in 0 structures by 0.00 A. Peak 3048 from c13no.peaks (0.89, 1.34, 41.68 ppm; 3.40 A): 1 out of 6 assignments used, quality = 1.00: QD2 LEU 86 + HB3 LEU 86 OK 100 100 100 100 1.9-3.2 3.1=100 QG1 VAL 88 - HB3 LEU 86 far 0 83 0 - 7.1-8.3 QG2 VAL 77 - HB3 LEU 86 far 0 100 0 - 8.4-10.4 QG1 VAL 77 - HB3 LEU 86 far 0 90 0 - 8.8-12.7 QG1 VAL 88 - HB3 LEU 386 far 0 83 0 - 9.5-16.0 Violated in 0 structures by 0.00 A. Peak 3049 from c13no.peaks (0.74, 0.89, 23.10 ppm; 2.40 A): 0 out of 13 assignments used, quality = 0.00: QD1 LEU 87 - QD2 LEU 86 far 7 99 8 - 2.4-5.6 QD1 LEU 84 - QD2 LEU 86 far 0 99 0 - 3.5-6.5 QD2 LEU 89 - QD2 LEU 86 far 0 99 0 - 5.5-8.6 QD1 LEU 84 - QD2 LEU 386 far 0 99 0 - 6.0-18.0 QD2 LEU 45 - QD2 LEU 386 far 0 90 0 - 6.0-23.6 QD1 LEU 65 - QD2 LEU 86 far 0 99 0 - 6.9-8.7 QD2 LEU 45 - QD2 LEU 86 far 0 90 0 - 7.2-13.2 QD1 LEU 87 - QD2 LEU 386 far 0 99 0 - 7.8-16.5 QD2 LEU 89 - QD2 LEU 386 far 0 99 0 - 7.9-17.5 QD2 LEU 89 - QD2 LEU 422 far 0 75 0 - 8.0-18.8 QD2 LEU 89 - QD2 LEU 122 far 0 75 0 - 9.9-12.7 Violated in 20 structures by 1.04 A. Peak 3050 from c13no.peaks (1.81, 0.89, 23.10 ppm; 2.75 A): 2 out of 22 assignments used, quality = 1.00: HG LEU 86 + QD2 LEU 86 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 ARG 103 + QD2 LEU 122 OK 27 54 68 74 1.6-4.5 3555=17, 2.5/4008=17...(15) HG2 ARG 123 - QD2 LEU 122 far 5 72 8 - 2.2-7.0 HG LEU 87 - QD2 LEU 86 far 2 100 3 - 3.3-5.8 HB3 ARG 124 - QD2 LEU 122 far 2 71 3 - 3.3-6.2 HB ILE 100 - QD2 LEU 122 far 0 77 0 - 4.3-7.7 HG LEU 84 - QD2 LEU 86 far 0 99 0 - 4.7-8.6 HG LEU 84 - QD2 LEU 386 far 0 99 0 - 5.4-20.1 HG2 GLN 91 - QD2 LEU 86 far 0 65 0 - 6.8-10.7 QB ARG 48 - QD2 LEU 86 far 0 63 0 - 6.8-10.6 HG3 PRO 112 - QD2 LEU 86 far 0 97 0 - 7.0-11.5 HB3 GLU 53 - QD2 LEU 422 far 0 58 0 - 7.5-20.5 HG3 PRO 112 - QD2 LEU 422 far 0 72 0 - 7.8-20.2 QB ARG 48 - QD2 LEU 386 far 0 63 0 - 8.4-22.3 HB3 GLU 41 - QD2 LEU 86 far 0 92 0 - 8.6-13.2 HB3 ARG 74 - QD2 LEU 86 far 0 95 0 - 8.7-11.7 HB3 GLU 53 - QD2 LEU 122 far 0 58 0 - 9.1-16.1 HG LEU 86 - QD2 LEU 386 far 0 100 0 - 9.3-21.2 HG2 ARG 123 - QD2 LEU 422 far 0 72 0 - 9.6-19.6 HG3 PRO 112 - QD2 LEU 386 far 0 97 0 - 9.8-17.1 HB3 ARG 74 - QD2 LEU 386 far 0 95 0 - 9.9-27.1 HG2 GLN 91 - QD2 LEU 386 far 0 65 0 - 10.0-21.5 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 12 assignments used, quality = 1.00: HB3 LEU 86 + QD2 LEU 86 OK 100 100 100 100 1.9-3.2 3.1=100 HB3 LEU 89 - QD2 LEU 86 far 0 99 0 - 4.7-8.5 HB3 LEU 65 - QD2 LEU 86 far 0 98 0 - 7.1-9.4 HB3 LEU 93 - QD2 LEU 122 far 0 40 0 - 7.5-13.3 HB3 LEU 62 - QD2 LEU 386 far 0 68 0 - 8.8-16.8 HB3 LEU 89 - QD2 LEU 422 far 0 76 0 - 8.8-23.1 HB3 LEU 93 - QD2 LEU 86 far 0 60 0 - 9.2-13.5 HB3 LEU 93 - QD2 LEU 386 far 0 60 0 - 9.4-23.3 HB3 LEU 62 - QD2 LEU 86 far 0 68 0 - 9.5-12.9 HB3 LEU 65 - QD2 LEU 386 far 0 98 0 - 9.6-17.4 Violated in 0 structures by 0.00 A. Peak 3052 from c13no.peaks (2.31, 0.89, 23.10 ppm; 3.72 A): 0 out of 13 assignments used, quality = 0.00: HB2 LEU 87 - QD2 LEU 86 poor 19 78 40 59 1.9-6.0 4.0/1105=37, ~8224=10...(7) QB GLN 107 - QD2 LEU 122 far 2 76 3 - 4.2-9.0 QG GLU 125 - QD2 LEU 122 lone 0 78 28 0 2.1-7.2 HG2 PRO 97 - QD2 LEU 122 far 0 56 0 - 4.5-9.3 HB VAL 88 - QD2 LEU 86 far 0 87 0 - 5.8-8.0 HB2 PRO 126 - QD2 LEU 122 far 0 76 0 - 6.6-12.2 QG GLU 125 - QD2 LEU 422 far 0 78 0 - 8.5-23.6 HG3 GLU 76 - QD2 LEU 386 far 0 81 0 - 9.1-28.5 HB2 GLN 64 - QD2 LEU 386 far 0 78 0 - 9.1-20.4 HB VAL 88 - QD2 LEU 386 far 0 87 0 - 9.2-17.7 HG2 GLU 41 - QD2 LEU 86 far 0 97 0 - 9.7-14.1 HG2 PRO 97 - QD2 LEU 422 far 0 56 0 - 9.7-18.7 QB GLN 107 - QD2 LEU 422 far 0 76 0 - 10.0-22.1 Violated in 10 structures by 0.26 A. Peak 3053 from c13no.peaks (1.34, 0.67, 25.37 ppm; 3.39 A): 1 out of 5 assignments used, quality = 1.00: HB3 LEU 86 + QD1 LEU 86 OK 100 100 100 100 1.9-3.1 3.1=100 HB3 LEU 89 - QD1 LEU 86 far 0 99 0 - 6.2-9.4 HB3 LEU 65 - QD1 LEU 86 far 0 98 0 - 8.7-10.7 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 11 assignments used, quality = 1.00: HG LEU 86 + QD1 LEU 86 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 87 - QD1 LEU 86 far 0 100 0 - 3.9-6.8 HG LEU 84 - QD1 LEU 86 far 0 99 0 - 6.0-8.6 HG LEU 84 - QD1 LEU 386 far 0 99 0 - 6.2-21.0 HG3 PRO 112 - QD1 LEU 86 far 0 97 0 - 7.8-12.3 QB ARG 48 - QD1 LEU 386 far 0 63 0 - 7.9-23.5 QB ARG 48 - QD1 LEU 86 far 0 63 0 - 8.0-11.4 HB3 ARG 74 - QD1 LEU 86 far 0 95 0 - 8.8-11.6 HG2 GLN 91 - QD1 LEU 86 far 0 65 0 - 8.9-11.9 HB3 ARG 74 - QD1 LEU 386 far 0 95 0 - 9.8-28.0 HB3 GLU 41 - QD1 LEU 86 far 0 92 0 - 9.8-13.1 Violated in 0 structures by 0.00 A. Peak 3055 from c13no.peaks (1.77, 0.67, 25.37 ppm; 2.89 A): 1 out of 17 assignments used, quality = 0.96: HB2 LEU 86 + QD1 LEU 86 OK 96 99 100 97 1.9-2.7 3.1=83, 2.9/825=31...(13) QE MET 83 - QD1 LEU 86 far 0 100 0 - 4.2-6.4 QB LEU 84 - QD1 LEU 86 far 0 90 0 - 5.2-7.0 QE MET 83 - QD1 LEU 386 far 0 100 0 - 6.4-20.0 QB LEU 84 - QD1 LEU 386 far 0 90 0 - 6.6-18.1 HB2 LEU 45 - QD1 LEU 386 far 0 90 0 - 7.2-30.2 HG2 ARG 78 - QD1 LEU 86 far 0 100 0 - 7.3-8.9 HG2 ARG 70 - QD1 LEU 386 far 0 65 0 - 7.7-25.2 QB ARG 48 - QD1 LEU 386 far 0 97 0 - 7.9-23.5 QB ARG 48 - QD1 LEU 86 far 0 97 0 - 8.0-11.4 HB3 ARG 74 - QD1 LEU 86 far 0 68 0 - 8.8-11.6 HG2 ARG 70 - QD1 LEU 86 far 0 65 0 - 8.9-12.0 HG2 ARG 78 - QD1 LEU 386 far 0 100 0 - 9.6-26.5 HB3 ARG 74 - QD1 LEU 386 far 0 68 0 - 9.8-28.0 HB3 GLU 41 - QD1 LEU 86 far 0 73 0 - 9.8-13.1 Violated in 0 structures by 0.00 A. Peak 3056 from c13no.peaks (2.16, 0.67, 25.37 ppm; 4.66 A increased from 4.14 A): 1 out of 6 assignments used, quality = 0.95: HG3 MET 83 + QD1 LEU 86 OK 95 99 100 96 2.6-4.8 3.8/3062=69, 1.8/3058=67 QG GLU 90 - QD1 LEU 86 far 7 89 8 - 4.8-8.2 QG GLU 90 - QD1 LEU 386 far 0 89 0 - 6.4-21.8 QB GLN 71 - QD1 LEU 86 far 0 90 0 - 8.7-11.3 HB2 LEU 68 - QD1 LEU 86 far 0 99 0 - 9.4-12.0 HG3 MET 83 - QD1 LEU 386 far 0 99 0 - 9.7-23.0 Violated in 1 structures by 0.02 A. Peak 3057 from c13no.peaks (2.26, 0.67, 25.37 ppm; 4.04 A): 0 out of 5 assignments used, quality = 0.00: HG3 GLU 85 - QD1 LEU 86 poor 7 100 23 33 3.5-6.4 ~3031=33 HB2 LEU 89 - QD1 LEU 86 far 0 99 0 - 5.9-8.0 HG2 PRO 40 - QD1 LEU 86 far 0 98 0 - 6.9-9.6 HG3 GLU 85 - QD1 LEU 386 far 0 100 0 - 9.2-21.8 HG3 GLU 76 - QD1 LEU 386 far 0 68 0 - 9.2-28.6 Violated in 17 structures by 1.01 A. Peak 3058 from c13no.peaks (2.62, 0.67, 25.37 ppm; 5.16 A increased from 4.59 A): 1 out of 5 assignments used, quality = 0.73: HG2 MET 83 + QD1 LEU 86 OK 73 73 100 99 3.8-5.3 1.8/3056=91, 3.8/3062=80 HD3 ARG 44 - QD1 LEU 86 far 14 97 15 - 4.4-8.1 HB2 CYS 69 - QD1 LEU 86 far 4 87 5 - 5.0-8.2 HG2 MET 83 - QD1 LEU 386 far 0 73 0 - 8.7-23.3 HB2 CYS 69 - QD1 LEU 386 far 0 87 0 - 9.8-22.3 Violated in 2 structures by 0.01 A. Peak 3059 from c13no.peaks (2.75, 0.67, 25.37 ppm; 3.99 A): 0 out of 4 assignments used, quality = 0.00: HD3 ARG 78 - QD1 LEU 86 far 0 83 0 - 5.5-7.3 QB PRO 40 - QD1 LEU 86 far 0 90 0 - 5.7-8.1 HB3 TRP 72 - QD1 LEU 86 far 0 97 0 - 6.3-9.2 HA ARG 44 - QD1 LEU 86 far 0 85 0 - 6.7-10.1 Violated in 20 structures by 1.88 A. Peak 3060 from c13no.peaks (3.09, 0.67, 25.37 ppm; 3.99 A): 0 out of 7 assignments used, quality = 0.00: HE2 LYS 80 - QD1 LEU 386 far 17 99 18 - 1.9-24.1 HD2 ARG 78 - QD1 LEU 86 far 0 68 0 - 4.8-6.7 HA CYS 69 - QD1 LEU 86 far 0 65 0 - 6.0-8.7 HB2 CYS 49 - QD1 LEU 386 far 0 99 0 - 6.4-28.6 HE2 LYS 80 - QD1 LEU 86 far 0 99 0 - 7.5-11.5 HD2 ARG 66 - QD1 LEU 386 far 0 100 0 - 8.1-21.6 HD2 ARG 78 - QD1 LEU 386 far 0 68 0 - 9.4-24.5 Violated in 16 structures by 1.11 A. Peak 3061 from c13no.peaks (3.23, 0.67, 25.37 ppm; 3.65 A): 0 out of 4 assignments used, quality = 0.00: HA LEU 73 - QD1 LEU 86 far 0 100 0 - 4.5-7.3 QD ARG 46 - QD1 LEU 386 far 0 73 0 - 4.8-26.6 HD2 ARG 70 - QD1 LEU 86 far 0 100 0 - 8.6-11.8 HD2 ARG 70 - QD1 LEU 386 far 0 100 0 - 8.9-24.6 Violated in 20 structures by 2.66 A. Peak 3062 from c13no.peaks (3.68, 0.67, 25.37 ppm; 3.66 A): 1 out of 3 assignments used, quality = 0.84: HA MET 83 + QD1 LEU 86 OK 84 90 100 93 1.7-4.1 2975/2.1=47...(7) HD3 PRO 40 - QD1 LEU 86 far 0 85 0 - 8.8-11.8 HA MET 83 - QD1 LEU 386 far 0 90 0 - 9.1-22.1 Violated in 3 structures by 0.04 A. Peak 3063 from c13no.peaks (1.77, 1.34, 41.68 ppm; 3.07 A): 1 out of 12 assignments used, quality = 0.99: HB2 LEU 86 + HB3 LEU 86 OK 99 99 100 100 1.8-1.8 1.8=100 QB LEU 84 - HB3 LEU 86 far 0 90 0 - 5.3-7.3 QE MET 83 - HB3 LEU 86 far 0 100 0 - 5.7-7.8 QB LEU 84 - HB3 LEU 386 far 0 90 0 - 7.7-19.9 QB ARG 48 - HB3 LEU 86 far 0 97 0 - 8.2-11.7 QE MET 83 - HB3 LEU 386 far 0 100 0 - 8.6-22.0 HG2 ARG 70 - HB3 LEU 386 far 0 65 0 - 8.6-28.3 HB2 LEU 45 - HB3 LEU 386 far 0 90 0 - 9.0-33.7 QB ARG 48 - HB3 LEU 386 far 0 97 0 - 9.0-26.3 HG2 ARG 78 - HB3 LEU 86 far 0 100 0 - 9.7-11.9 HG2 ARG 70 - HB3 LEU 86 far 0 65 0 - 9.8-13.5 Violated in 0 structures by 0.00 A. Peak 3064 from c13no.peaks (1.82, 1.34, 41.68 ppm; 3.20 A): 1 out of 6 assignments used, quality = 0.95: HG LEU 86 + HB3 LEU 86 OK 95 95 100 100 2.4-3.0 3.0=100 HG LEU 87 - HB3 LEU 86 far 0 97 0 - 4.0-5.7 HG LEU 84 - HB3 LEU 86 far 0 100 0 - 6.7-9.2 HG3 PRO 112 - HB3 LEU 86 far 0 100 0 - 7.5-12.9 HG LEU 84 - HB3 LEU 386 far 0 100 0 - 7.6-23.2 HG2 GLN 91 - HB3 LEU 86 far 0 85 0 - 8.8-11.5 Violated in 0 structures by 0.00 A. Peak 3065 from c13no.peaks (-0.66, 1.34, 41.68 ppm; 4.07 A): 1 out of 1 assignment used, quality = 0.82: QD2 LEU 73 + HB3 LEU 86 OK 82 83 100 99 2.3-4.2 3068/3.1=54, 198/191=42...(10) Violated in 2 structures by 0.02 A. Peak 3066 from c13no.peaks (-0.64, 1.81, 27.63 ppm; 4.69 A increased from 4.41 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + HG LEU 86 OK 100 100 100 100 1.8-4.8 3068/2.1=95...(12) Violated in 5 structures by 0.03 A. Peak 3067 from c13no.peaks (-0.64, 0.74, 25.37 ppm; 3.69 A increased from 3.47 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 73 + QD1 LEU 84 OK 100 100 100 100 2.9-3.5 2.1/2997=74, 2938/2.3=54...(25) QD2 LEU 73 - QD1 LEU 384 far 0 100 0 - 8.0-16.6 Violated in 0 structures by 0.00 A. Peak 3068 from c13no.peaks (-0.64, 0.67, 25.37 ppm; 3.54 A increased from 2.98 A): 1 out of 2 assignments used, quality = 0.98: QD2 LEU 73 + QD1 LEU 86 OK 98 100 100 98 1.6-3.8 3066/2.1=41...(12) QD2 LEU 73 - QD1 LEU 386 far 0 100 0 - 9.2-18.6 Violated in 3 structures by 0.02 A. Peak 3070 from c13no.peaks (1.36, 1.76, 41.68 ppm; 3.12 A): 1 out of 5 assignments used, quality = 0.73: HB3 LEU 86 + HB2 LEU 86 OK 73 73 100 100 1.8-1.8 1.8=100 HB3 LEU 89 - HB2 LEU 86 far 0 60 0 - 5.8-9.3 HB3 LEU 45 - HB2 LEU 386 far 0 63 0 - 7.3-35.4 HB3 LEU 65 - HB2 LEU 86 far 0 95 0 - 9.6-11.3 Violated in 0 structures by 0.00 A. Peak 3071 from c13no.peaks (7.19, 1.34, 41.68 ppm; 4.00 A): 1 out of 3 assignments used, quality = 1.00: H LEU 86 + HB3 LEU 86 OK 100 100 100 100 2.1-3.6 4.0=98, 3073/1.8=76...(15) HZ PHE 47 - HB3 LEU 86 far 0 95 0 - 6.5-8.0 HD1 TRP 72 - HB3 LEU 86 far 0 90 0 - 7.2-8.8 Violated in 0 structures by 0.00 A. Peak 3072 from c13no.peaks (7.39, 1.34, 41.68 ppm; 4.79 A): 2 out of 3 assignments used, quality = 0.98: HH2 TRP 72 + HB3 LEU 86 OK 89 97 93 100 2.9-5.6 2.5/191=79, 207/3065=59...(13) HZ2 TRP 72 + HB3 LEU 86 OK 78 78 100 100 2.9-4.9 191=78, 193/3.1=55...(12) QE PHE 47 - HB3 LEU 86 far 0 87 0 - 6.1-7.8 Violated in 0 structures by 0.00 A. Peak 3073 from c13no.peaks (7.20, 1.76, 41.68 ppm; 3.93 A): 1 out of 3 assignments used, quality = 0.97: H LEU 86 + HB2 LEU 86 OK 97 97 100 100 2.1-3.6 4.0=93, 1096/1.8=80...(16) HZ PHE 47 - HB2 LEU 86 far 0 83 0 - 7.2-8.6 HD1 TRP 72 - HB2 LEU 86 far 0 76 0 - 7.8-9.5 Violated in 0 structures by 0.00 A. Peak 3074 from c13no.peaks (7.38, 1.76, 41.68 ppm; 5.50 A increased from 5.00 A): 2 out of 4 assignments used, quality = 0.98: HZ2 TRP 72 + HB2 LEU 86 OK 93 93 100 100 3.3-5.5 191/1.8=92, 193/3.1=80...(14) HH2 TRP 72 + HB2 LEU 86 OK 76 85 90 100 3.4-5.9 ~191=72, ~193=56...(15) QE PHE 47 - HB2 LEU 86 far 0 97 0 - 6.8-8.5 H GLU 67 - HB2 LEU 386 far 0 98 0 - 9.8-25.8 Violated in 0 structures by 0.00 A. Peak 3075 from c13no.peaks (7.19, 1.81, 27.63 ppm; 3.52 A): 1 out of 3 assignments used, quality = 0.69: H LEU 86 + HG LEU 86 OK 69 100 70 99 1.4-4.5 3077/2.1=54, 1096/3.0=53...(14) HZ PHE 47 - HG LEU 86 far 0 95 0 - 6.1-9.2 HD1 TRP 72 - HG LEU 86 far 0 90 0 - 7.0-10.1 Violated in 4 structures by 0.18 A. Peak 3076 from c13no.peaks (7.57, 1.81, 27.63 ppm; 5.02 A increased from 4.46 A): 1 out of 2 assignments used, quality = 1.00: H LEU 87 + HG LEU 86 OK 100 100 100 100 2.6-4.9 1105/2.1=90, 359/3075=86...(9) H ARG 46 - HG LEU 386 far 0 63 0 - 8.4-32.8 Violated in 0 structures by 0.00 A. Peak 3077 from c13no.peaks (7.19, 0.89, 23.10 ppm; 4.06 A increased from 3.61 A): 1 out of 4 assignments used, quality = 1.00: H LEU 86 + QD2 LEU 86 OK 100 100 100 100 1.5-4.3 1098=98, 3075/2.1=83...(15) HD1 TRP 72 - QD2 LEU 86 far 0 90 0 - 5.0-7.4 HZ PHE 47 - QD2 LEU 86 far 0 95 0 - 5.1-7.9 H LEU 86 - QD2 LEU 386 far 0 100 0 - 8.8-20.3 Violated in 1 structures by 0.01 A. Peak 3078 from c13no.peaks (7.38, 0.89, 23.10 ppm; 4.57 A increased from 4.06 A): 3 out of 8 assignments used, quality = 0.99: HZ2 TRP 72 + QD2 LEU 86 OK 93 93 100 100 1.7-4.5 193=93, 194/2.1=69...(12) HH2 TRP 72 + QD2 LEU 86 OK 70 85 83 99 1.8-5.6 2.5/193=72, ~194=47...(13) H ARG 103 + QD2 LEU 122 OK 28 54 60 86 3.1-5.6 3994/2.1=40...(10) H ILE 100 - QD2 LEU 122 poor 19 63 43 70 3.7-7.8 ~4005=47, 3994/2.1=19...(7) QE PHE 47 - QD2 LEU 86 far 15 97 15 - 4.6-7.6 H GLU 67 - QD2 LEU 386 far 0 98 0 - 8.7-20.7 H GLU 67 - QD2 LEU 86 far 0 98 0 - 9.1-11.7 HH2 TRP 72 - QD2 LEU 386 far 0 85 0 - 9.8-21.6 Violated in 0 structures by 0.00 A. Peak 3079 from c13no.peaks (8.00, 0.89, 23.10 ppm; 4.35 A increased from 3.48 A): 1 out of 7 assignments used, quality = 0.73: H ARG 124 + QD2 LEU 122 OK 73 78 100 93 1.8-4.6 4.0/4039=63, 591/5.0=44...(7) H LEU 73 - QD2 LEU 86 far 0 97 0 - 5.3-7.8 H ARG 108 - QD2 LEU 122 far 0 68 0 - 6.8-11.2 H CYS 49 - QD2 LEU 386 far 0 71 0 - 7.1-24.6 H ARG 78 - QD2 LEU 86 far 0 73 0 - 7.5-11.1 H ARG 78 - QD2 LEU 386 far 0 73 0 - 7.8-24.6 H CYS 49 - QD2 LEU 86 far 0 71 0 - 9.8-13.6 Violated in 2 structures by 0.02 A. Peak 3080 from c13no.peaks (7.19, 0.67, 25.37 ppm; 4.44 A increased from 3.74 A): 1 out of 4 assignments used, quality = 1.00: H LEU 86 + QD1 LEU 86 OK 100 100 100 100 2.8-4.3 4.4=100 HD1 TRP 72 - QD1 LEU 86 far 0 90 0 - 5.1-7.7 HZ PHE 47 - QD1 LEU 86 far 0 95 0 - 7.0-8.5 H LEU 86 - QD1 LEU 386 far 0 100 0 - 9.8-19.7 Violated in 0 structures by 0.00 A. Peak 3081 from c13no.peaks (7.36, 0.67, 25.37 ppm; 4.64 A): 1 out of 3 assignments used, quality = 0.98: HZ2 TRP 72 + QD1 LEU 86 OK 98 98 100 100 1.8-4.7 193/2.1=78, 194=69...(13) QE PHE 47 - QD1 LEU 86 far 0 95 0 - 6.1-8.0 H TRP 72 - QD1 LEU 86 far 0 97 0 - 7.0-9.8 Violated in 1 structures by 0.01 A. Peak 3082 from c13no.peaks (7.57, 0.67, 25.37 ppm; 5.20 A increased from 4.89 A): 1 out of 2 assignments used, quality = 1.00: H LEU 87 + QD1 LEU 86 OK 100 100 100 100 4.1-5.0 4.5=100 H ARG 46 - QD1 LEU 386 far 0 63 0 - 6.8-28.3 Violated in 0 structures by 0.00 A. Peak 3083 from c13no.peaks (7.57, 1.34, 41.68 ppm; 4.45 A): 1 out of 2 assignments used, quality = 1.00: H LEU 87 + HB3 LEU 86 OK 100 100 100 100 2.6-4.0 4.3=100 H ARG 46 - HB3 LEU 386 far 0 63 0 - 8.7-31.9 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 2 assignments used, quality = 1.00: H LEU 87 + HB2 LEU 86 OK 100 100 100 100 3.2-4.3 4.3=100 H ARG 46 - HB2 LEU 386 far 0 63 0 - 7.3-32.9 Violated in 2 structures by 0.00 A. Peak 3085 from c13no.peaks (7.36, 4.19, 58.51 ppm; 3.50 A): 1 out of 5 assignments used, quality = 0.69: H ARG 103 + HA ARG 103 OK 69 69 100 100 2.8-2.9 3.0=100 HZ2 TRP 72 - HA LEU 86 far 0 98 0 - 5.7-6.6 QE PHE 47 - HA LEU 86 far 0 95 0 - 6.8-7.7 H ILE 100 - HA ARG 103 far 0 67 0 - 6.8-7.8 H ILE 100 - HA LEU 386 far 0 99 0 - 9.9-30.5 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 3 assignments used, quality = 1.00: H LEU 86 + HA LEU 86 OK 100 100 100 100 2.8-2.9 3.0=100 HZ PHE 47 - HA LEU 86 far 0 95 0 - 6.8-7.5 H LEU 86 - HA LEU 386 far 0 100 0 - 9.9-22.1 Violated in 0 structures by 0.00 A. Peak 3087 from c13no.peaks (7.77, 4.19, 58.51 ppm; 5.19 A increased from 4.37 A): 1 out of 2 assignments used, quality = 0.71: H GLU 90 + HA LEU 86 OK 71 73 100 97 4.0-5.3 408=69, 4.6/1886=60...(4) H ALA 117 - HA ARG 103 far 0 63 0 - 9.8-13.2 Violated in 2 structures by 0.02 A. Peak 3088 from c13no.peaks (8.52, 4.19, 58.51 ppm; 5.50 A increased from 4.40 A): 1 out of 6 assignments used, quality = 0.96: H LEU 89 + HA LEU 86 OK 96 97 100 99 4.4-5.7 366/3.6=77, 1131/1886=76...(4) H GLY 127 - HA ARG 103 far 1 34 3 - 4.4-18.3 H GLN 101 - HA ARG 103 far 0 47 0 - 6.4-7.0 H ALA 116 - HA ARG 103 far 0 61 0 - 9.6-13.7 H SER 79 - HA LEU 386 far 0 78 0 - 9.6-27.6 H GLN 101 - HA LEU 386 far 0 78 0 - 9.7-29.9 Violated in 1 structures by 0.01 A. Peak 3089 from c13no.peaks (7.12, 1.00, 24.39 ppm; 3.75 A): 2 out of 2 assignments used, quality = 0.96: HE3 TRP 72 + QD2 LEU 87 OK 80 99 83 98 3.2-4.4 2.5/215=60, 4.3/204=46...(8) HZ3 TRP 72 + QD2 LEU 87 OK 78 78 100 100 2.6-3.5 2.4/204=75, 215=69...(12) Violated in 0 structures by 0.00 A. Peak 3090 from c13no.peaks (7.39, 1.00, 24.39 ppm; 3.30 A): 1 out of 5 assignments used, quality = 1.00: HH2 TRP 72 + QD2 LEU 87 OK 100 100 100 100 1.7-3.0 204=100, 2.5/192=48...(13) QE PHE 47 - QD2 LEU 87 far 3 65 5 - 3.9-4.4 H GLU 67 - QD2 LEU 87 far 0 99 0 - 7.0-8.1 H GLU 67 - QD2 LEU 387 far 0 99 0 - 8.0-18.9 QE PHE 47 - QD2 LEU 387 far 0 65 0 - 9.3-16.8 Violated in 0 structures by 0.00 A. Peak 3091 from c13no.peaks (7.58, 1.00, 24.39 ppm; 3.60 A): 1 out of 1 assignment used, quality = 0.97: H LEU 87 + QD2 LEU 87 OK 97 97 100 100 1.4-2.0 1106=89, 3100/2.1=60...(13) Violated in 0 structures by 0.00 A. Peak 3092 from c13no.peaks (7.74, 1.00, 24.39 ppm; 5.50 A increased from 4.96 A): 1 out of 5 assignments used, quality = 0.93: H GLU 90 + QD2 LEU 87 OK 93 100 100 93 4.9-5.9 407/847=81, 367/3093=62 H HIS 51 - QD2 LEU 387 far 0 89 0 - 8.1-22.3 H ALA 63 - QD2 LEU 387 far 0 93 0 - 9.3-16.6 H GLU 90 - QD2 LEU 387 far 0 100 0 - 9.4-19.2 H ALA 63 - QD2 LEU 87 far 0 93 0 - 9.7-11.4 Violated in 5 structures by 0.05 A. Peak 3093 from c13no.peaks (8.97, 1.00, 24.39 ppm; 4.37 A): 1 out of 1 assignment used, quality = 0.97: H VAL 88 + QD2 LEU 87 OK 97 97 100 100 2.3-3.1 3098/2.1=69, 1119/3.1=68...(11) Violated in 0 structures by 0.00 A. Peak 3094 from c13no.peaks (7.14, 0.74, 27.63 ppm; 4.42 A): 1 out of 1 assignment used, quality = 0.55: HE3 TRP 72 + QD1 LEU 87 OK 55 57 98 99 2.0-4.5 8228/2.1=71, 2.5/216=58...(10) Violated in 6 structures by 0.12 A. Peak 3095 from c13no.peaks (7.39, 0.74, 27.63 ppm; 4.35 A): 3 out of 7 assignments used, quality = 1.00: HH2 TRP 72 + QD1 LEU 87 OK 97 97 100 100 2.5-4.2 205=97, 204/2.1=92...(14) QE PHE 47 + QD1 LEU 87 OK 85 85 100 100 1.9-2.6 2.2/304=71, 2.2/8274=70...(21) HZ2 TRP 72 + QD1 LEU 87 OK 53 76 70 100 3.1-5.4 2.5/205=73, 192/2.1=64...(10) H GLU 67 - QD1 LEU 87 far 0 100 0 - 5.3-6.4 H GLU 67 - QD1 LEU 387 far 0 100 0 - 7.1-17.4 QE PHE 47 - QD1 LEU 387 far 0 85 0 - 7.7-15.5 HH2 TRP 72 - QD1 LEU 387 far 0 97 0 - 8.8-19.8 Violated in 0 structures by 0.00 A. Peak 3096 from c13no.peaks (7.57, 0.74, 27.63 ppm; 4.05 A increased from 3.82 A): 1 out of 3 assignments used, quality = 1.00: H LEU 87 + QD1 LEU 87 OK 100 100 100 100 1.7-3.9 1104=99, 1106/2.1=80...(13) H ARG 46 - QD1 LEU 87 far 0 60 0 - 7.0-8.8 H LEU 87 - QD1 LEU 387 far 0 100 0 - 10.0-18.4 Violated in 0 structures by 0.00 A. Peak 3097 from c13no.peaks (8.03, 0.74, 27.63 ppm; 5.50 A increased from 4.69 A): 1 out of 5 assignments used, quality = 0.89: H LEU 84 + QD1 LEU 87 OK 89 89 100 100 3.3-5.5 2.9/3123=98, 3.2/3117=98...(11) H CYS 49 - QD1 LEU 87 far 0 100 0 - 6.9-8.0 H CYS 49 - QD1 LEU 387 far 0 100 0 - 8.6-22.2 H ARG 78 - QD1 LEU 87 far 0 100 0 - 8.9-10.8 H LEU 84 - QD1 LEU 387 far 0 89 0 - 8.9-19.3 Violated in 2 structures by 0.00 A. Peak 3098 from c13no.peaks (8.97, 0.74, 27.63 ppm; 4.57 A): 1 out of 1 assignment used, quality = 0.97: H VAL 88 + QD1 LEU 87 OK 97 97 100 100 1.3-3.5 3093/2.1=79, 1119/3.1=73...(17) Violated in 0 structures by 0.00 A. Peak 3099 from c13no.peaks (7.20, 1.81, 26.98 ppm; 4.61 A increased from 4.34 A): 2 out of 3 assignments used, quality = 0.97: HZ PHE 47 + HG LEU 87 OK 91 92 100 99 2.4-4.8 296=70, 3103/3.0=58...(9) H LEU 86 + HG LEU 87 OK 70 100 70 100 3.8-6.0 1097/2.1=75, 359/3100=73...(8) HD1 TRP 72 - HG LEU 87 far 0 87 0 - 6.0-8.8 Violated in 0 structures by 0.00 A. Peak 3100 from c13no.peaks (7.57, 1.81, 26.98 ppm; 3.81 A): 1 out of 2 assignments used, quality = 1.00: H LEU 87 + HG LEU 87 OK 100 100 100 100 2.3-3.7 1106/2.1=72, 1104/2.1=67...(12) H ARG 46 - HG LEU 87 far 0 60 0 - 8.3-11.1 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; 5.00 A): 1 out of 1 assignment used, quality = 0.97: H VAL 88 + HG LEU 87 OK 97 97 100 100 1.3-4.1 3093/2.1=88, 3098/2.1=85...(11) Violated in 0 structures by 0.00 A. Peak 3103 from c13no.peaks (7.20, 1.69, 42.26 ppm; 4.97 A): 1 out of 3 assignments used, quality = 0.91: HZ PHE 47 + HB3 LEU 87 OK 91 92 100 99 1.7-3.0 3105/1.8=61, 321/4.2=55...(9) H LEU 86 - HB3 LEU 87 far 10 100 10 - 5.3-6.4 HD1 TRP 72 - HB3 LEU 87 far 0 87 0 - 7.9-9.0 Violated in 0 structures by 0.00 A. Peak 3104 from c13no.peaks (8.96, 1.69, 42.26 ppm; 4.48 A): 1 out of 1 assignment used, quality = 1.00: H VAL 88 + HB3 LEU 87 OK 100 100 100 100 1.8-3.6 4.2=100 Violated in 0 structures by 0.00 A. Peak 3105 from c13no.peaks (7.20, 2.33, 42.26 ppm; 4.79 A): 2 out of 3 assignments used, quality = 0.82: HZ PHE 47 + HB2 LEU 87 OK 75 78 98 98 2.0-4.6 3103/1.8=74, 296/3.0=44...(8) H LEU 86 + HB2 LEU 87 OK 26 96 28 100 4.4-5.8 363/1110=80, 1097/3.1=65...(8) HD1 TRP 72 - HB2 LEU 87 far 0 71 0 - 7.2-8.9 Violated in 0 structures by 0.00 A. Peak 3106 from c13no.peaks (7.58, 2.33, 42.26 ppm; 4.07 A): 1 out of 1 assignment used, quality = 0.97: H LEU 87 + HB2 LEU 87 OK 97 97 100 100 2.4-3.5 4.0=100 Violated in 0 structures by 0.00 A. Peak 3107 from c13no.peaks (8.96, 2.33, 42.26 ppm; 4.34 A): 1 out of 1 assignment used, quality = 1.00: H VAL 88 + HB2 LEU 87 OK 100 100 100 100 2.0-4.1 4.2=100 Violated in 0 structures by 0.00 A. Peak 3108 from c13no.peaks (7.58, 1.69, 42.26 ppm; 4.13 A): 1 out of 1 assignment used, quality = 0.97: H LEU 87 + HB3 LEU 87 OK 97 97 100 100 3.1-3.7 4.0=100 Violated in 0 structures by 0.00 A. Peak 3109 from c13no.peaks (0.74, 1.00, 24.39 ppm; 2.60 A): 2 out of 11 assignments used, quality = 1.00: QD1 LEU 87 + QD2 LEU 87 OK 100 100 100 100 1.9-2.0 2.1=100 QD1 LEU 84 + QD2 LEU 87 OK 37 100 45 83 2.5-4.0 2997/3110=30...(11) QD2 LEU 89 - QD2 LEU 87 far 0 100 0 - 5.2-7.8 QD1 LEU 65 - QD2 LEU 87 far 0 96 0 - 5.4-7.1 QD2 LEU 45 - QD2 LEU 387 far 0 96 0 - 6.0-23.4 QD1 LEU 84 - QD2 LEU 387 far 0 100 0 - 7.1-15.2 QD2 LEU 45 - QD2 LEU 87 far 0 96 0 - 7.6-10.1 QD2 LEU 89 - QD2 LEU 387 far 0 100 0 - 8.6-16.5 QD1 LEU 87 - QD2 LEU 387 far 0 100 0 - 9.1-16.0 QD1 LEU 65 - QD2 LEU 387 far 0 96 0 - 9.7-13.5 Violated in 0 structures by 0.00 A. Peak 3110 from c13no.peaks (0.27, 1.00, 24.39 ppm; 3.13 A): 1 out of 6 assignments used, quality = 0.99: QD1 LEU 73 + QD2 LEU 87 OK 99 99 100 100 1.5-1.8 3115/2.1=68, 2.1/3134=57...(26) ?HB3 LEU 73 - QD2 LEU 87 far 2 39 5 - 3.5-4.4 HB3 ARG 44 - QD2 LEU 87 far 0 81 0 - 5.0-7.6 QD2 LEU 62 - QD2 LEU 87 far 0 96 0 - 6.6-8.5 QD2 LEU 62 - QD2 LEU 387 far 0 96 0 - 7.8-11.7 QD1 LEU 73 - QD2 LEU 387 far 0 99 0 - 9.1-16.2 Violated in 0 structures by 0.00 A. Peak 3111 from c13no.peaks (1.80, 1.00, 24.39 ppm; 3.04 A): 2 out of 11 assignments used, quality = 1.00: HG LEU 87 + QD2 LEU 87 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 86 + QD2 LEU 87 OK 20 100 28 73 1.7-4.6 3075/1097=24...(8) HG LEU 84 - QD2 LEU 87 far 0 92 0 - 3.7-5.5 HG3 PRO 112 - QD2 LEU 87 far 0 87 0 - 5.9-10.8 QB ARG 48 - QD2 LEU 87 far 0 81 0 - 6.1-7.8 HG LEU 84 - QD2 LEU 387 far 0 92 0 - 7.2-18.1 QB ARG 48 - QD2 LEU 387 far 0 81 0 - 7.8-20.9 HB3 ARG 74 - QD2 LEU 87 far 0 99 0 - 8.6-9.4 HG3 PRO 112 - QD2 LEU 387 far 0 87 0 - 9.4-15.9 HB3 GLU 41 - QD2 LEU 87 far 0 99 0 - 9.5-10.9 HB3 GLU 53 - QD2 LEU 387 far 0 95 0 - 9.5-23.4 Violated in 0 structures by 0.00 A. Peak 3113 from c13no.peaks (2.33, 1.00, 24.39 ppm; 3.52 A): 1 out of 4 assignments used, quality = 1.00: HB2 LEU 87 + QD2 LEU 87 OK 100 100 100 100 2.1-3.2 3.1=100 HB VAL 88 - QD2 LEU 87 far 10 100 10 - 3.9-5.2 HG2 GLU 41 - QD2 LEU 87 far 0 97 0 - 8.8-12.2 HB VAL 88 - QD2 LEU 387 far 0 100 0 - 9.8-15.5 Violated in 0 structures by 0.00 A. Peak 3114 from c13no.peaks (1.76, 1.00, 24.39 ppm; 3.08 A): 2 out of 20 assignments used, quality = 0.77: QB LEU 84 + QD2 LEU 87 OK 61 100 63 98 3.1-4.0 3117/2.1=62, 2.5/3124=37...(16) HB2 LEU 86 + QD2 LEU 87 OK 39 98 65 62 2.4-4.1 4.3/3091=26, 4.0/1097=22...(6) ?HB3 LEU 73 - QD2 LEU 87 far 1 28 5 - 3.5-4.4 QD LYS 80 - QD2 LEU 387 far 0 93 0 - 3.8-17.1 QE MET 83 - QD2 LEU 87 far 0 87 0 - 4.5-5.5 HG LEU 89 - QD2 LEU 87 far 0 73 0 - 4.9-8.9 QD LYS 80 - QD2 LEU 87 far 0 93 0 - 6.0-9.2 QB ARG 48 - QD2 LEU 87 far 0 65 0 - 6.1-7.8 HG2 ARG 70 - QD2 LEU 87 far 0 97 0 - 6.3-8.9 QB LEU 84 - QD2 LEU 387 far 0 100 0 - 7.0-14.9 HG2 ARG 70 - QD2 LEU 387 far 0 97 0 - 7.4-20.8 QB ARG 48 - QD2 LEU 387 far 0 65 0 - 7.8-20.9 QE MET 83 - QD2 LEU 387 far 0 87 0 - 8.1-16.6 HG2 ARG 78 - QD2 LEU 87 far 0 95 0 - 8.8-10.6 HB2 LEU 62 - QD2 LEU 387 far 0 100 0 - 9.2-15.3 HB2 LEU 45 - QD2 LEU 387 far 0 100 0 - 9.4-27.4 HB2 LEU 62 - QD2 LEU 87 far 0 100 0 - 9.5-12.1 HB2 LEU 45 - QD2 LEU 87 far 0 100 0 - 9.9-10.9 HB2 LEU 86 - QD2 LEU 387 far 0 98 0 - 9.9-20.3 HG LEU 89 - QD2 LEU 387 far 0 73 0 - 10.0-20.4 Violated in 14 structures by 0.14 A. Peak 3115 from c13no.peaks (0.27, 0.74, 27.63 ppm; 2.92 A): 1 out of 7 assignments used, quality = 0.98: QD1 LEU 73 + QD1 LEU 87 OK 98 99 100 99 1.5-2.7 3110/2.1=56, 2.1/3133=36...(23) HB3 ARG 44 - QD1 LEU 87 far 0 81 0 - 4.7-7.8 QD2 LEU 62 - QD1 LEU 87 far 0 96 0 - 5.5-8.4 QD2 LEU 62 - QD1 LEU 387 far 0 96 0 - 6.7-11.1 HB3 ARG 44 - QD1 LEU 387 far 0 81 0 - 8.7-23.9 QD1 LEU 73 - QD1 LEU 387 far 0 99 0 - 9.5-15.9 Violated in 0 structures by 0.00 A. Peak 3116 from c13no.peaks (1.00, 0.74, 27.63 ppm; 2.91 A): 1 out of 4 assignments used, quality = 1.00: QD2 LEU 87 + QD1 LEU 87 OK 100 100 100 100 1.9-2.0 2.1=100 HG LEU 65 - QD1 LEU 87 far 0 63 0 - 4.0-6.6 QD2 LEU 87 - QD1 LEU 387 far 0 100 0 - 9.1-16.0 Violated in 0 structures by 0.00 A. Peak 3117 from c13no.peaks (1.76, 0.74, 27.63 ppm; 3.12 A): 1 out of 18 assignments used, quality = 0.44: QB LEU 84 + QD1 LEU 87 OK 44 100 45 98 1.8-4.3 2.5/3123=51, 3114/2.1=39...(20) ?HB3 LEU 73 - QD1 LEU 87 far 2 28 8 - 3.6-5.4 HG LEU 89 - QD1 LEU 87 far 0 73 0 - 4.0-9.9 QD LYS 80 - QD1 LEU 387 far 0 93 0 - 4.5-17.1 QB ARG 48 - QD1 LEU 87 far 0 65 0 - 4.8-7.3 QE MET 83 - QD1 LEU 87 far 0 87 0 - 4.8-6.3 HB2 LEU 86 - QD1 LEU 87 far 0 98 0 - 4.8-6.6 QD LYS 80 - QD1 LEU 87 far 0 93 0 - 5.0-9.7 HG2 ARG 70 - QD1 LEU 87 far 0 97 0 - 5.8-7.8 QB LEU 84 - QD1 LEU 387 far 0 100 0 - 6.7-15.3 HB2 LEU 62 - QD1 LEU 387 far 0 100 0 - 6.9-14.6 QB ARG 48 - QD1 LEU 387 far 0 65 0 - 7.3-20.1 HG2 ARG 70 - QD1 LEU 387 far 0 97 0 - 7.7-19.9 HB2 LEU 62 - QD1 LEU 87 far 0 100 0 - 7.8-11.3 HB2 LEU 45 - QD1 LEU 87 far 0 100 0 - 8.0-10.0 QE MET 83 - QD1 LEU 387 far 0 87 0 - 8.9-17.5 HG LEU 89 - QD1 LEU 387 far 0 73 0 - 9.3-20.5 HG2 ARG 78 - QD1 LEU 87 far 0 95 0 - 10.0-12.1 Violated in 14 structures by 0.53 A. Peak 3121 from c13no.peaks (1.80, 0.74, 27.63 ppm; 3.09 A): 1 out of 12 assignments used, quality = 1.00: HG LEU 87 + QD1 LEU 87 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 84 - QD1 LEU 87 far 5 92 5 - 3.4-6.1 HG LEU 86 - QD1 LEU 87 far 0 100 0 - 4.1-6.9 HG3 PRO 112 - QD1 LEU 87 far 0 87 0 - 4.5-11.1 QB ARG 48 - QD1 LEU 87 far 0 81 0 - 4.8-7.3 HG3 PRO 112 - QD1 LEU 387 far 0 87 0 - 7.2-15.8 HG LEU 84 - QD1 LEU 387 far 0 92 0 - 7.2-18.6 QB ARG 48 - QD1 LEU 387 far 0 81 0 - 7.3-20.1 HB3 ARG 74 - QD1 LEU 87 far 0 99 0 - 8.1-10.0 HB3 GLU 41 - QD1 LEU 87 far 0 99 0 - 8.6-11.1 HG LEU 86 - QD1 LEU 387 far 0 100 0 - 8.7-20.9 HB3 GLU 53 - QD1 LEU 387 far 0 95 0 - 9.0-21.7 Violated in 0 structures by 0.00 A. Peak 3122 from c13no.peaks (2.33, 0.74, 27.63 ppm; 3.47 A): 2 out of 5 assignments used, quality = 1.00: HB2 LEU 87 + QD1 LEU 87 OK 99 99 100 100 2.0-3.2 3.1=100 HB VAL 88 + QD1 LEU 87 OK 30 97 53 60 2.1-5.7 3001/3117=31...(5) HB2 LEU 87 - QD1 LEU 387 far 0 99 0 - 8.8-19.0 HG2 GLU 41 - QD1 LEU 87 far 0 89 0 - 9.1-12.4 HB VAL 88 - QD1 LEU 387 far 0 97 0 - 9.3-15.8 Violated in 0 structures by 0.00 A. Peak 3123 from c13no.peaks (3.76, 0.74, 27.63 ppm; 3.38 A): 1 out of 10 assignments used, quality = 0.99: HA LEU 84 + QD1 LEU 87 OK 99 100 100 99 1.2-3.4 2.5/3117=65, 318=50...(12) HA LEU 62 - QD1 LEU 87 far 0 81 0 - 6.1-8.9 HA2 GLY 94 - QD1 LEU 387 far 0 100 0 - 6.3-21.1 HA3 GLY 94 - QD1 LEU 387 far 0 63 0 - 6.8-20.4 HA LEU 45 - QD1 LEU 87 far 0 100 0 - 6.9-9.0 HA LEU 62 - QD1 LEU 387 far 0 81 0 - 8.4-14.6 HA3 GLY 94 - QD1 LEU 87 far 0 63 0 - 8.8-10.9 HA LEU 84 - QD1 LEU 387 far 0 100 0 - 9.6-18.1 HA LEU 93 - QD1 LEU 87 far 0 99 0 - 9.8-12.3 HA LEU 93 - QD1 LEU 387 far 0 99 0 - 10.0-18.8 Violated in 1 structures by 0.00 A. Peak 3124 from c13no.peaks (3.76, 1.00, 24.39 ppm; 4.07 A): 1 out of 9 assignments used, quality = 1.00: HA LEU 84 + QD2 LEU 87 OK 100 100 100 100 1.5-2.5 3123/2.1=86, 3128/2.1=60...(17) HA2 GLY 94 - QD2 LEU 387 far 0 100 0 - 6.8-22.4 HA3 GLY 94 - QD2 LEU 387 far 0 63 0 - 6.9-21.8 HA LEU 62 - QD2 LEU 87 far 0 81 0 - 7.9-9.9 HA LEU 45 - QD2 LEU 87 far 0 100 0 - 8.7-9.9 HA LEU 62 - QD2 LEU 387 far 0 81 0 - 9.5-14.6 HA LEU 45 - QD2 LEU 387 far 0 100 0 - 9.5-26.1 HA LEU 93 - QD2 LEU 387 far 0 99 0 - 9.8-20.5 HA LEU 84 - QD2 LEU 387 far 0 100 0 - 9.9-17.3 Violated in 0 structures by 0.00 A. Peak 3125 from c13no.peaks (0.27, 1.81, 26.98 ppm; 4.51 A): 1 out of 5 assignments used, quality = 0.99: QD1 LEU 73 + HG LEU 87 OK 99 99 100 100 1.6-3.7 3115/2.1=99, 3110/2.1=97...(22) ?HB3 LEU 73 - HG LEU 87 poor 9 39 23 - 4.6-6.8 HB3 ARG 44 - HG LEU 87 far 2 81 3 - 4.2-9.8 QD2 LEU 62 - HG LEU 87 far 0 96 0 - 6.1-9.9 QD2 LEU 62 - HG LEU 387 far 0 96 0 - 8.3-13.6 Violated in 0 structures by 0.00 A. Peak 3126 from c13no.peaks (0.74, 1.81, 26.98 ppm; 3.17 A): 1 out of 9 assignments used, quality = 1.00: QD1 LEU 87 + HG LEU 87 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 84 - HG LEU 87 far 17 100 18 - 3.3-5.5 QD1 LEU 65 - HG LEU 87 far 0 96 0 - 4.6-7.9 QD2 LEU 89 - HG LEU 87 far 0 100 0 - 5.2-9.3 QD2 LEU 45 - HG LEU 387 far 0 96 0 - 8.1-26.8 QD1 LEU 84 - HG LEU 387 far 0 100 0 - 8.4-17.3 QD2 LEU 45 - HG LEU 87 far 0 96 0 - 8.5-11.6 QD2 LEU 89 - HG LEU 387 far 0 100 0 - 9.1-19.8 Violated in 0 structures by 0.00 A. Peak 3127 from c13no.peaks (1.00, 1.81, 26.98 ppm; 3.74 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 87 + HG LEU 87 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 65 - HG LEU 87 far 0 63 0 - 4.5-9.3 Violated in 0 structures by 0.00 A. Peak 3128 from c13no.peaks (3.77, 1.81, 26.98 ppm; 4.53 A): 1 out of 8 assignments used, quality = 1.00: HA LEU 84 + HG LEU 87 OK 100 100 100 100 1.7-4.7 3123/2.1=93, 3124/2.1=82...(14) HA3 GLY 94 - HG LEU 387 far 0 78 0 - 6.6-25.1 HA LYS 80 - HG LEU 87 far 0 73 0 - 6.8-10.0 HA LEU 62 - HG LEU 87 far 0 92 0 - 7.2-11.4 HA2 GLY 94 - HG LEU 387 far 0 98 0 - 7.3-25.7 HA LEU 45 - HG LEU 87 far 0 100 0 - 8.3-11.2 HA LYS 80 - HG LEU 387 far 0 73 0 - 9.2-22.6 HA LEU 62 - HG LEU 387 far 0 92 0 - 9.9-15.9 Violated in 3 structures by 0.05 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: QD LYS 80 - HB2 LEU 387 far 8 81 10 - 3.4-22.3 HG2 ARG 70 - HB2 LEU 387 far 0 73 0 - 6.6-23.9 HG LEU 89 - HB2 LEU 87 far 0 97 0 - 6.7-9.9 HG2 ARG 70 - HB2 LEU 87 far 0 73 0 - 9.1-12.1 QD LYS 80 - HB2 LEU 87 far 0 81 0 - 9.2-13.1 HG LEU 89 - HB2 LEU 387 far 0 97 0 - 9.5-24.8 Violated in 19 structures by 1.95 A. Peak 3130 from c13no.peaks (0.28, 2.33, 42.26 ppm; 5.21 A): 1 out of 6 assignments used, quality = 1.00: QD1 LEU 73 + HB2 LEU 87 OK 100 100 100 100 2.5-4.3 3115/3.1=96, 3110/3.1=94...(19) HB3 ARG 44 - HB2 LEU 87 far 5 92 5 - 3.8-8.2 QD2 LEU 62 - HB2 LEU 87 far 0 99 0 - 7.0-9.6 QD2 LEU 62 - HB2 LEU 387 far 0 99 0 - 7.9-14.2 QD1 LEU 73 - HB2 LEU 387 far 0 100 0 - 9.2-21.1 Violated in 0 structures by 0.00 A. Peak 3131 from c13no.peaks (3.77, 2.33, 42.26 ppm; 5.50 A increased from 4.41 A): 1 out of 14 assignments used, quality = 0.97: HA LEU 84 + HB2 LEU 87 OK 97 97 100 100 2.4-5.6 3123/3.1=85, 3128/3.0=83...(12) HA ARG 66 - HB2 LEU 87 far 10 65 15 - 4.5-8.0 HA2 GLY 94 - HB2 LEU 387 far 2 90 3 - 6.1-27.0 HA LYS 80 - HB2 LEU 387 far 0 89 0 - 6.4-25.4 HA3 GLY 94 - HB2 LEU 387 far 0 92 0 - 7.0-26.3 HA ARG 66 - HB2 LEU 387 far 0 65 0 - 7.3-20.9 HA LYS 80 - HB2 LEU 87 far 0 89 0 - 7.4-10.5 HA LEU 45 - HB2 LEU 87 far 0 97 0 - 7.8-10.6 HA LEU 62 - HB2 LEU 87 far 0 99 0 - 7.8-11.4 HA GLU 113 - HB2 LEU 387 far 0 71 0 - 8.4-21.5 HA LEU 62 - HB2 LEU 387 far 0 99 0 - 9.2-18.6 HA3 GLY 94 - HB2 LEU 87 far 0 92 0 - 9.2-12.0 HA LEU 84 - HB2 LEU 387 far 0 97 0 - 9.6-22.5 HA LEU 93 - HB2 LEU 387 far 0 81 0 - 9.8-23.3 Violated in 1 structures by 0.01 A. Peak 3132 from c13no.peaks (-0.64, 1.81, 26.98 ppm; 4.80 A increased from 4.52 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + HG LEU 87 OK 100 100 100 100 3.0-5.1 3134/2.1=98, 3133/2.1=90...(19) Violated in 2 structures by 0.02 A. Peak 3133 from c13no.peaks (-0.64, 0.74, 27.63 ppm; 4.01 A increased from 3.77 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + QD1 LEU 87 OK 100 100 100 100 2.5-4.0 2.1/3115=93, 3134/2.1=84...(23) Violated in 1 structures by 0.00 A. Peak 3134 from c13no.peaks (-0.64, 1.00, 24.39 ppm; 3.40 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + QD2 LEU 87 OK 100 100 100 100 1.5-2.5 2.1/3110=73, 2.1/8229=54...(27) Violated in 0 structures by 0.00 A. Peak 3135 from c13no.peaks (0.91, 2.32, 32.08 ppm; 3.51 A): 1 out of 11 assignments used, quality = 1.00: QG1 VAL 88 + HB VAL 88 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 86 - HB VAL 88 far 0 83 0 - 5.8-8.0 HB3 LEU 96 - HB VAL 388 far 0 97 0 - 6.2-21.2 QD1 LEU 93 - HB VAL 88 far 0 71 0 - 6.4-10.4 QD1 LEU 93 - HB VAL 388 far 0 71 0 - 8.2-16.3 QG1 VAL 88 - HB VAL 388 far 0 100 0 - 8.5-11.2 QG2 ILE 100 - HB VAL 388 far 0 97 0 - 8.6-17.5 QD2 LEU 86 - HB VAL 388 far 0 83 0 - 9.2-17.7 QD2 LEU 118 - HB2 PRO 126 far 0 92 0 - 9.4-19.5 HB3 LEU 96 - HB VAL 88 far 0 97 0 - 9.8-15.9 Violated in 0 structures by 0.00 A. Peak 3136 from c13no.peaks (1.12, 0.91, 21.81 ppm; 2.86 A): 1 out of 7 assignments used, quality = 1.00: QG2 VAL 88 + QG1 VAL 88 OK 100 100 100 100 1.9-2.1 2.1=100 QG1 VAL 119 - QG1 VAL 88 far 0 76 0 - 6.9-8.8 QG2 VAL 88 - QG1 VAL 388 far 0 100 0 - 7.5-9.4 QG1 VAL 119 - QG1 VAL 388 far 0 76 0 - 7.7-11.7 QG2 VAL 88 - QG1 VAL 77 far 0 99 0 - 10.0-12.3 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 15 assignments used, quality = 1.00: QG1 VAL 88 + QG2 VAL 88 OK 100 100 100 100 1.9-2.1 2.1=100 QD2 LEU 86 - QG2 VAL 88 far 0 83 0 - 4.2-6.5 HB3 LEU 96 - QG2 VAL 388 far 0 97 0 - 5.3-18.7 QD1 LEU 93 - QG2 VAL 88 far 0 71 0 - 5.9-8.9 QD1 LEU 93 - QG2 VAL 388 far 0 71 0 - 6.4-14.3 QD2 LEU 86 - QG2 VAL 388 far 0 83 0 - 6.6-15.4 QG2 ILE 100 - QG2 VAL 388 far 0 97 0 - 6.9-15.2 QG1 VAL 88 - QG2 VAL 388 far 0 100 0 - 7.5-9.4 QD2 LEU 118 - QG2 VAL 88 far 0 100 0 - 8.7-12.5 QD1 LEU 118 - QG2 VAL 88 far 0 78 0 - 8.8-11.7 HB3 LEU 96 - QG2 VAL 88 far 0 97 0 - 8.9-14.1 QG2 ILE 100 - QG2 VAL 88 far 0 97 0 - 8.9-12.5 QG2 VAL 77 - QG2 VAL 88 far 0 73 0 - 9.0-10.4 QG1 VAL 77 - QG2 VAL 88 far 0 99 0 - 10.0-12.3 Violated in 0 structures by 0.00 A. Peak 3138 from c13no.peaks (1.74, 3.72, 67.96 ppm; 4.43 A): 0 out of 11 assignments used, quality = 0.00: QB LEU 84 - HA VAL 88 poor 17 81 25 85 4.3-6.0 3001/3.0=51, 3015/3.0=40...(4) HG LEU 89 - HA VAL 88 far 0 100 0 - 5.4-7.9 HB2 LEU 62 - HA VAL 388 far 0 87 0 - 5.5-13.9 HB2 LEU 62 - HA VAL 88 far 0 87 0 - 5.5-8.5 QD LYS 80 - HA VAL 388 far 0 99 0 - 7.3-18.7 QB LEU 84 - HA VAL 388 far 0 81 0 - 7.6-15.7 HB2 LEU 86 - HA VAL 88 far 0 57 0 - 7.8-9.1 HG3 PRO 109 - HA VAL 88 far 0 93 0 - 8.3-13.1 QD LYS 80 - HA VAL 88 far 0 99 0 - 8.7-12.8 HG2 ARG 70 - HA VAL 88 far 0 97 0 - 9.8-12.4 Violated in 18 structures by 0.39 A. Peak 3139 from c13no.peaks (1.88, 3.72, 67.96 ppm; 4.67 A): 3 out of 11 assignments used, quality = 0.60: HB3 PRO 112 + HA VAL 88 OK 34 63 55 100 4.1-6.8 3796/3.2=47, ~3149=47...(19) QB ALA 61 + HA VAL 88 OK 22 95 30 76 4.6-8.2 8209/3141=46...(4) QB ARG 66 + HA VAL 88 OK 21 85 25 100 4.6-5.9 2425/3.2=66, 2426/3.2=64...(20) QB ARG 66 - HA VAL 388 far 0 85 0 - 5.8-14.2 QB ALA 61 - HA VAL 388 far 0 95 0 - 7.0-13.2 HB2 LYS 80 - HA VAL 388 far 0 99 0 - 7.7-22.1 HG LEU 96 - HA VAL 388 far 0 99 0 - 8.4-18.6 HB3 PRO 112 - HA VAL 388 far 0 63 0 - 8.6-14.6 HB3 PRO 109 - HA VAL 88 far 0 99 0 - 8.7-12.4 HB2 LYS 80 - HA VAL 88 far 0 99 0 - 9.1-12.2 HG LEU 96 - HA VAL 88 far 0 99 0 - 9.3-13.0 Violated in 6 structures by 0.06 A. Peak 3140 from c13no.peaks (0.59, 3.72, 67.96 ppm; 4.87 A): 1 out of 4 assignments used, quality = 0.96: QD2 LEU 65 + HA VAL 88 OK 96 97 100 100 1.6-4.2 319/95=66, 291/88=62...(12) QD2 LEU 65 - HA VAL 388 far 0 97 0 - 7.4-14.5 HG2 ARG 44 - HA VAL 88 far 0 89 0 - 8.5-12.0 Violated in 0 structures by 0.00 A. Peak 3141 from c13no.peaks (0.30, 3.72, 67.96 ppm; 5.12 A): 1 out of 5 assignments used, quality = 0.94: QD2 LEU 62 + HA VAL 88 OK 94 97 98 100 3.2-5.6 2262/3.2=90, 2314/3.6=71...(13) QD2 LEU 62 - HA VAL 388 far 0 97 0 - 5.9-9.7 QD1 LEU 73 - HA VAL 88 far 0 90 0 - 5.9-6.9 HB3 ARG 44 - HA VAL 88 far 0 100 0 - 8.0-12.1 Violated in 2 structures by 0.03 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 88 far 7 100 8 - 3.1-5.8 HB2 LEU 87 - QG2 VAL 388 far 0 100 0 - 7.0-17.7 HB VAL 88 - QG2 VAL 388 far 0 100 0 - 8.7-12.6 QG GLU 99 - QG2 VAL 388 far 0 90 0 - 9.1-21.0 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 7 assignments used, quality = 0.99: HB VAL 88 + QG1 VAL 88 OK 99 99 100 100 2.1-2.1 2.1=100 HB2 LEU 87 - QG1 VAL 88 far 0 100 0 - 5.1-6.8 HG3 GLU 60 - QG1 VAL 388 far 0 73 0 - 6.8-14.5 HB2 LEU 87 - QG1 VAL 388 far 0 100 0 - 7.9-15.3 HG3 GLU 60 - QG1 VAL 88 far 0 73 0 - 8.0-10.4 QG GLU 99 - QG1 VAL 388 far 0 99 0 - 8.2-19.0 HB VAL 88 - QG1 VAL 388 far 0 99 0 - 8.5-11.2 Violated in 0 structures by 0.00 A. Peak 3144 from c13no.peaks (1.60, 1.11, 24.39 ppm; 3.52 A): 1 out of 14 assignments used, quality = 0.37: QG ARG 66 + QG2 VAL 88 OK 37 99 38 99 3.4-4.6 2.1/2425=61, 3.4/2429=50...(14) QB ALA 95 - QG2 VAL 388 far 0 95 0 - 4.2-13.5 QG ARG 48 - QG2 VAL 388 far 0 85 0 - 5.4-19.0 QB ALA 95 - QG2 VAL 88 far 0 95 0 - 5.5-8.1 HG2 LYS 80 - QG2 VAL 88 far 0 76 0 - 5.7-8.5 QG ARG 48 - QG2 VAL 88 far 0 85 0 - 6.3-9.8 QG ARG 66 - QG2 VAL 388 far 0 99 0 - 6.6-12.4 QB ALA 43 - QG2 VAL 88 far 0 97 0 - 6.6-8.6 HG LEU 45 - QG2 VAL 388 far 0 90 0 - 7.3-24.4 HG12 ILE 100 - QG2 VAL 388 far 0 78 0 - 7.9-20.3 HG2 LYS 80 - QG2 VAL 388 far 0 76 0 - 8.0-16.3 QB ALA 43 - QG2 VAL 388 far 0 97 0 - 8.1-17.2 QG ARG 74 - QG2 VAL 88 far 0 95 0 - 8.8-10.1 Violated in 17 structures by 0.63 A. Peak 3145 from c13no.peaks (1.85, 1.11, 24.39 ppm; 3.38 A increased from 3.18 A): 2 out of 12 assignments used, quality = 0.96: QB ARG 66 + QG2 VAL 88 OK 94 95 100 100 2.0-3.5 2425=68, 2.1/3144=62...(14) HG3 PRO 112 + QG2 VAL 88 OK 23 68 35 97 1.8-6.8 1.8/3149=66, 3778=33...(13) HG LEU 84 - QG2 VAL 88 far 11 60 18 - 3.2-4.5 HG2 GLN 91 - QG2 VAL 88 far 2 97 3 - 4.0-7.1 HG2 GLN 91 - QG2 VAL 388 far 0 97 0 - 4.0-17.0 HB2 LYS 80 - QG2 VAL 88 far 0 71 0 - 5.1-7.9 HG LEU 96 - QG2 VAL 388 far 0 68 0 - 5.3-16.6 HG3 PRO 112 - QG2 VAL 388 far 0 68 0 - 6.5-11.5 QB ARG 66 - QG2 VAL 388 far 0 95 0 - 7.0-12.4 HB2 LYS 80 - QG2 VAL 388 far 0 71 0 - 7.2-16.5 HG LEU 96 - QG2 VAL 88 far 0 68 0 - 9.4-12.9 HG LEU 84 - QG2 VAL 388 far 0 60 0 - 9.5-15.6 Violated in 3 structures by 0.02 A. Peak 3146 from c13no.peaks (1.97, 0.91, 21.81 ppm; 3.60 A increased from 3.20 A): 2 out of 19 assignments used, quality = 0.81: HB2 LEU 65 + QG1 VAL 88 OK 70 78 93 97 1.4-4.4 1.8/2364=60, 3.1/8282=52...(10) QB GLU 76 + QG1 VAL 77 OK 34 77 45 99 3.8-5.8 2.5/2779=68, 3.9/2763=41...(11) HG LEU 93 - QG1 VAL 88 far 0 63 0 - 5.0-9.6 HB2 LEU 65 - QG1 VAL 388 far 0 78 0 - 6.0-11.7 HB3 GLN 101 - QG1 VAL 388 far 0 87 0 - 6.3-18.8 QB ARG 70 - QG1 VAL 88 far 0 97 0 - 6.5-9.3 HG LEU 93 - QG1 VAL 388 far 0 63 0 - 6.5-16.1 HB3 GLU 81 - QG1 VAL 88 far 0 60 0 - 6.6-8.9 HB2 GLU 53 - QG1 VAL 388 far 0 100 0 - 6.6-18.4 QG PRO 75 - QG1 VAL 77 far 0 86 0 - 6.6-7.2 HB3 PRO 98 - QG1 VAL 388 far 0 83 0 - 7.0-23.0 HB3 GLU 81 - QG1 VAL 388 far 0 60 0 - 7.5-17.3 QB ARG 70 - QG1 VAL 77 far 0 97 0 - 7.6-8.7 HB VAL 104 - QG1 VAL 88 far 0 100 0 - 7.9-11.9 HB2 PRO 109 - QG1 VAL 88 far 0 78 0 - 7.9-10.8 QG PRO 75 - QG1 VAL 88 far 0 87 0 - 8.1-10.0 HB3 GLN 101 - QG1 VAL 88 far 0 87 0 - 9.5-13.4 QG PRO 75 - QG1 VAL 388 far 0 87 0 - 9.6-14.3 HB VAL 104 - QG1 VAL 388 far 0 100 0 - 10.0-16.1 Violated in 0 structures by 0.00 A. Peak 3147 from c13no.peaks (1.86, 0.91, 21.81 ppm; 3.99 A increased from 3.19 A): 1 out of 11 assignments used, quality = 0.97: QB ARG 66 + QG1 VAL 88 OK 97 100 98 100 2.2-3.9 2426=100, 2425/2.1=76...(18) HG2 GLN 91 - QG1 VAL 88 far 13 87 15 - 2.8-6.7 HG2 GLN 91 - QG1 VAL 388 far 2 87 3 - 3.8-14.6 HG LEU 96 - QG1 VAL 388 far 2 87 3 - 4.1-14.4 HB2 LYS 80 - QG1 VAL 88 far 0 89 0 - 6.4-9.5 QB ARG 66 - QG1 VAL 388 far 0 100 0 - 6.8-10.4 HB3 PRO 109 - QG1 VAL 88 far 0 57 0 - 7.0-9.4 HG LEU 96 - QG1 VAL 88 far 0 87 0 - 7.2-10.8 HB2 LYS 80 - QG1 VAL 77 far 0 88 0 - 8.1-10.9 HB2 LYS 80 - QG1 VAL 388 far 0 89 0 - 8.3-16.3 HG2 ARG 103 - QG1 VAL 388 far 0 76 0 - 9.9-20.8 Violated in 2 structures by 0.05 A. Peak 3148 from c13no.peaks (0.29, 1.11, 24.39 ppm; 4.71 A increased from 3.77 A): 2 out of 7 assignments used, quality = 0.99: QD2 LEU 62 + QG2 VAL 88 OK 97 100 98 100 3.4-4.7 2262/2.1=99, 8218/4.1=58...(11) QD1 LEU 73 + QG2 VAL 88 OK 77 99 100 78 3.5-5.0 1103/1107=44...(5) QD2 LEU 62 - QG2 VAL 388 far 0 100 0 - 5.6-7.6 HB3 ARG 44 - QG2 VAL 388 far 0 99 0 - 8.2-23.1 HB3 ARG 44 - QG2 VAL 88 far 0 99 0 - 8.4-10.9 QD1 LEU 73 - QG2 VAL 388 far 0 99 0 - 9.3-13.8 Violated in 0 structures by 0.00 A. Peak 3149 from c13no.peaks (2.54, 1.11, 24.39 ppm; 3.54 A): 1 out of 2 assignments used, quality = 0.59: HG2 PRO 112 + QG2 VAL 88 OK 59 100 60 98 2.0-5.8 1.8/3778=52, 3789/2.1=50...(12) HG2 PRO 112 - QG2 VAL 388 far 0 100 0 - 7.9-12.0 Violated in 17 structures by 1.27 A. Peak 3150 from c13no.peaks (3.10, 1.11, 24.39 ppm; 4.03 A): 0 out of 9 assignments used, quality = 0.00: HD2 ARG 66 - QG2 VAL 88 far 14 96 15 - 3.9-6.1 HB2 CYS 49 - QG2 VAL 388 far 8 83 10 - 1.7-22.1 HB2 PHE 92 - QG2 VAL 88 far 5 100 5 - 4.6-6.3 HA CYS 69 - QG2 VAL 88 far 2 92 3 - 4.6-6.8 HE2 LYS 80 - QG2 VAL 88 far 0 83 0 - 5.5-9.6 HD2 ARG 66 - QG2 VAL 388 far 0 96 0 - 5.9-15.3 HB2 PHE 92 - QG2 VAL 388 far 0 100 0 - 7.4-13.5 HE2 LYS 80 - QG2 VAL 388 far 0 83 0 - 7.5-17.7 HB2 CYS 49 - QG2 VAL 88 far 0 83 0 - 9.9-12.9 Violated in 17 structures by 0.34 A. Peak 3151 from c13no.peaks (4.07, 1.11, 24.39 ppm; 3.66 A): 1 out of 13 assignments used, quality = 0.88: HA GLU 85 + QG2 VAL 88 OK 88 100 100 88 1.6-3.5 3032/2.1=55...(4) HA LEU 96 - QG2 VAL 388 far 0 99 0 - 4.4-18.5 HA ALA 63 - QG2 VAL 88 far 0 63 0 - 4.4-6.8 HA TYR 52 - QG2 VAL 388 far 0 63 0 - 6.4-17.5 HA LEU 68 - QG2 VAL 88 far 0 99 0 - 6.6-8.8 HA ALA 63 - QG2 VAL 388 far 0 63 0 - 7.1-13.0 HA GLU 114 - QG2 VAL 88 far 0 93 0 - 7.2-12.9 HA LEU 68 - QG2 VAL 388 far 0 99 0 - 8.2-17.5 HA ALA 43 - QG2 VAL 388 far 0 68 0 - 8.5-21.8 HA ALA 43 - QG2 VAL 88 far 0 68 0 - 9.1-11.4 HA GLU 114 - QG2 VAL 388 far 0 93 0 - 9.2-17.3 HA GLU 85 - QG2 VAL 388 far 0 100 0 - 9.2-13.9 HA TYR 52 - QG2 VAL 88 far 0 63 0 - 9.4-13.0 Violated in 3 structures by 0.03 A. Peak 3152 from c13no.peaks (7.95, 2.32, 32.08 ppm; 4.41 A): 0 out of 3 assignments used, quality = 0.00: H GLY 128 - HB2 PRO 126 lone 0 89 53 1 2.3-6.7 H ARG 70 - HB VAL 88 far 0 96 0 - 6.4-9.0 H ALA 115 - HB VAL 88 far 0 100 0 - 7.3-10.4 Violated in 13 structures by 0.73 A. Peak 3153 from c13no.peaks (7.19, 3.72, 67.96 ppm; 3.96 A): 1 out of 3 assignments used, quality = 0.96: HZ PHE 47 + HA VAL 88 OK 96 96 100 100 1.4-2.3 88=91, 2.2/95=67...(11) H LEU 86 - HA VAL 88 far 0 100 0 - 6.5-7.2 HZ PHE 47 - HA VAL 388 far 0 96 0 - 9.4-18.7 Violated in 0 structures by 0.00 A. Peak 3154 from c13no.peaks (7.37, 3.72, 67.96 ppm; 4.25 A): 1 out of 7 assignments used, quality = 1.00: QE PHE 47 + HA VAL 88 OK 100 100 100 100 2.2-3.1 95=96, 2.2/88=85...(16) H GLU 67 - HA VAL 88 far 0 87 0 - 5.9-7.7 HH2 TRP 72 - HA VAL 88 far 0 63 0 - 6.8-7.6 QE PHE 47 - HA VAL 388 far 0 100 0 - 7.8-16.9 H GLU 67 - HA VAL 388 far 0 87 0 - 8.5-17.3 HZ2 TRP 72 - HA VAL 88 far 0 100 0 - 8.9-9.5 H TRP 72 - HA VAL 88 far 0 73 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 3155 from c13no.peaks (7.92, 3.72, 67.96 ppm; 4.86 A): 1 out of 3 assignments used, quality = 0.98: H GLN 91 + HA VAL 88 OK 98 99 100 99 2.7-4.0 85/88=65, 1159/3.2=61...(7) H GLN 91 - HA VAL 388 far 0 99 0 - 8.2-18.7 H ALA 115 - HA VAL 88 far 0 76 0 - 9.1-11.6 Violated in 0 structures by 0.00 A. Peak 3156 from c13no.peaks (8.52, 3.72, 67.96 ppm; 4.80 A): 1 out of 3 assignments used, quality = 0.96: H LEU 89 + HA VAL 88 OK 96 96 100 100 3.5-3.6 3.6=100 H LEU 68 - HA VAL 88 far 0 99 0 - 6.3-7.5 H ALA 116 - HA VAL 88 far 0 93 0 - 9.3-11.1 Violated in 0 structures by 0.00 A. Peak 3157 from c13no.peaks (8.98, 3.72, 67.96 ppm; 4.07 A): 1 out of 1 assignment used, quality = 0.92: H VAL 88 + HA VAL 88 OK 92 92 100 100 2.6-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 3158 from c13no.peaks (9.17, 3.72, 67.96 ppm; 5.04 A): 1 out of 2 assignments used, quality = 0.91: H PHE 92 + HA VAL 88 OK 91 92 100 99 2.5-4.4 1169/3.2=70, 413/3155=63...(8) H PHE 92 - HA VAL 388 far 0 92 0 - 8.7-16.9 Violated in 0 structures by 0.00 A. Peak 3159 from c13no.peaks (8.53, 2.32, 32.08 ppm; 4.37 A): 1 out of 4 assignments used, quality = 0.80: H LEU 89 + HB VAL 88 OK 80 81 100 100 1.6-4.2 4.5=92, 3166/2.1=83...(4) H LEU 68 - HB VAL 88 far 0 90 0 - 5.7-8.7 H ALA 116 - HB VAL 88 far 0 76 0 - 8.3-10.4 H LEU 89 - HB VAL 388 far 0 81 0 - 9.9-16.6 Violated in 0 structures by 0.00 A. Peak 3160 from c13no.peaks (8.98, 2.32, 32.08 ppm; 3.87 A): 1 out of 1 assignment used, quality = 0.92: H VAL 88 + HB VAL 88 OK 92 92 100 100 2.4-3.1 3.9=94, 3161/2.1=82...(7) Violated in 0 structures by 0.00 A. Peak 3161 from c13no.peaks (8.98, 1.11, 24.39 ppm; 3.32 A): 1 out of 2 assignments used, quality = 0.92: H VAL 88 + QG2 VAL 88 OK 92 92 100 100 1.7-2.3 1121=92, 3160/2.1=52...(12) H VAL 88 - QG2 VAL 388 far 0 92 0 - 8.0-14.4 Violated in 0 structures by 0.00 A. Peak 3162 from c13no.peaks (8.66, 1.11, 24.39 ppm; 4.11 A): 1 out of 2 assignments used, quality = 0.97: H ARG 66 + QG2 VAL 88 OK 97 97 100 100 2.1-4.2 944=97, 945/2.1=74...(14) H ARG 66 - QG2 VAL 388 far 0 97 0 - 8.5-13.7 Violated in 3 structures by 0.04 A. Peak 3163 from c13no.peaks (8.54, 1.11, 24.39 ppm; 4.23 A): 1 out of 5 assignments used, quality = 0.60: H LEU 89 + QG2 VAL 88 OK 60 60 100 100 1.5-3.7 4.1=100 H LEU 68 - QG2 VAL 88 far 0 73 0 - 4.9-7.0 H LEU 89 - QG2 VAL 388 far 0 60 0 - 7.7-13.6 H LEU 68 - QG2 VAL 388 far 0 73 0 - 7.9-15.8 H SER 79 - QG2 VAL 88 far 0 100 0 - 9.0-9.7 Violated in 0 structures by 0.00 A. Peak 3164 from c13no.peaks (7.38, 1.11, 24.39 ppm; 4.00 A): 1 out of 10 assignments used, quality = 0.98: QE PHE 47 + QG2 VAL 88 OK 98 98 100 100 1.7-3.9 316=96, 2.2/3165=66...(20) H GLU 67 - QG2 VAL 88 far 17 97 18 - 4.2-6.3 QE PHE 47 - QG2 VAL 388 far 0 98 0 - 4.9-13.9 HH2 TRP 72 - QG2 VAL 88 far 0 83 0 - 5.6-6.8 HZ2 TRP 72 - QG2 VAL 88 far 0 95 0 - 6.6-7.8 H ILE 100 - QG2 VAL 388 far 0 90 0 - 7.1-21.7 HH2 TRP 72 - QG2 VAL 388 far 0 83 0 - 7.5-19.1 H GLU 67 - QG2 VAL 388 far 0 97 0 - 8.9-15.8 HZ2 TRP 72 - QG2 VAL 388 far 0 95 0 - 9.2-19.8 H ARG 103 - QG2 VAL 388 far 0 81 0 - 9.5-21.7 Violated in 2 structures by 0.03 A. Peak 3165 from c13no.peaks (7.23, 1.11, 24.39 ppm; 4.17 A): 1 out of 2 assignments used, quality = 0.32: QD PHE 47 + QG2 VAL 88 OK 32 87 38 100 3.6-5.5 2.2/316=75, 2761/2.1=59...(11) QD PHE 47 - QG2 VAL 388 far 0 87 0 - 5.7-15.2 Violated in 20 structures by 1.05 A. Peak 3166 from c13no.peaks (8.53, 0.91, 21.81 ppm; 3.89 A): 1 out of 7 assignments used, quality = 0.80: H LEU 89 + QG1 VAL 88 OK 80 81 100 100 2.0-3.8 4.1=86, 3159/2.1=59...(11) H SER 79 - QG1 VAL 77 far 5 95 5 - 4.4-7.3 H LEU 68 - QG1 VAL 88 far 0 90 0 - 5.1-7.1 H ALA 116 - QG1 VAL 88 far 0 76 0 - 5.6-7.9 H LEU 89 - QG1 VAL 388 far 0 81 0 - 7.3-11.9 H ALA 116 - QG1 VAL 388 far 0 76 0 - 8.1-12.8 H LEU 68 - QG1 VAL 388 far 0 90 0 - 8.1-14.8 Violated in 0 structures by 0.00 A. Peak 3167 from c13no.peaks (8.98, 0.91, 21.81 ppm; 3.95 A increased from 3.71 A): 1 out of 2 assignments used, quality = 0.76: H VAL 88 + QG1 VAL 88 OK 76 76 100 100 3.5-3.8 4.0=96, 3161/2.1=82...(13) H VAL 88 - QG1 VAL 388 far 0 76 0 - 8.0-12.2 Violated in 0 structures by 0.00 A. Peak 3168 from c13no.peaks (3.11, 3.94, 59.00 ppm; 4.25 A increased from 4.00 A): 1 out of 12 assignments used, quality = 0.92: HB2 PHE 92 + HA LEU 89 OK 92 100 98 94 2.0-4.3 3185/856=47...(6) HB2 CYS 49 - HA LEU 389 far 5 71 8 - 3.5-26.5 HB2 CYS 49 - HA GLN 382 far 0 52 0 - 5.1-34.1 HE2 LYS 80 - HA GLN 82 far 0 52 0 - 6.4-8.3 HD2 ARG 66 - HA LEU 89 far 0 89 0 - 7.1-12.3 HE2 LYS 80 - HA LEU 389 far 0 71 0 - 7.4-24.0 HE2 LYS 80 - HA GLN 382 far 0 52 0 - 7.6-24.6 HD2 ARG 66 - HA LEU 389 far 0 89 0 - 7.8-18.6 HD2 ARG 66 - HA GLN 382 far 0 67 0 - 8.1-23.5 HE2 LYS 80 - HA LEU 89 far 0 71 0 - 9.5-16.4 HD2 ARG 66 - HA GLN 82 far 0 67 0 - 9.6-12.5 HB2 PHE 92 - HA LEU 389 far 0 100 0 - 9.7-15.3 Violated in 1 structures by 0.00 A. Peak 3169 from c13no.peaks (0.74, 1.33, 42.58 ppm; 3.77 A): 2 out of 13 assignments used, quality = 1.00: QD2 LEU 89 + HB3 LEU 89 OK 100 100 100 100 1.9-2.8 3.1=100 QD1 LEU 84 +?HB3 LEU 73 OK 25 51 100 48 1.7-3.0 3067/1781=43, 2573/2582=9 QD1 LEU 87 -?HB3 LEU 73 poor 14 51 28 - 3.6-5.4 QD2 LEU 45 - HB3 LEU 389 far 5 96 5 - 4.2-26.5 QD1 LEU 65 - HB3 LEU 89 far 0 96 0 - 4.8-7.4 QD1 LEU 87 - HB3 LEU 89 far 0 100 0 - 5.1-8.9 QD2 LEU 89 - HB3 LEU 389 far 0 100 0 - 6.4-16.0 QD1 LEU 65 - HB3 LEU 389 far 0 96 0 - 6.8-14.6 QD1 LEU 84 - HB3 LEU 89 far 0 100 0 - 7.1-9.8 QD1 LEU 87 - HB3 LEU 389 far 0 100 0 - 9.4-19.1 Violated in 0 structures by 0.00 A. Peak 3170 from c13no.peaks (1.74, 1.33, 42.58 ppm; 3.76 A): 1 out of 18 assignments used, quality = 0.96: HG LEU 89 + HB3 LEU 89 OK 96 96 100 100 2.2-3.0 3.0=100 QD LYS 80 -?HB3 LEU 73 far 1 51 3 - 4.3-9.0 HB2 LEU 62 - HB3 LEU 89 far 0 98 0 - 5.2-10.4 QB LEU 84 - HB3 LEU 89 far 0 96 0 - 5.3-8.0 HG3 PRO 109 - HB3 LEU 89 far 0 100 0 - 5.5-10.3 HB2 LEU 86 - HB3 LEU 89 far 0 81 0 - 5.8-9.3 QD LYS 80 - HB3 LEU 389 far 0 100 0 - 6.1-19.2 HB2 LEU 45 - HB3 LEU 389 far 0 96 0 - 7.1-32.0 HG LEU 89 - HB3 LEU 389 far 0 96 0 - 7.3-19.2 QB LEU 84 - HB3 LEU 389 far 0 96 0 - 8.3-18.3 HB2 LEU 62 - HB3 LEU 389 far 0 98 0 - 8.9-14.4 QD LYS 80 - HB3 LEU 89 far 0 100 0 - 8.9-12.6 HB2 ARG 108 - HB3 LEU 89 far 0 83 0 - 9.8-15.4 Violated in 0 structures by 0.00 A. Peak 3171 from c13no.peaks (2.27, 1.33, 42.58 ppm; 3.89 A): 1 out of 13 assignments used, quality = 1.00: HB2 LEU 89 + HB3 LEU 89 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLU 85 - HB3 LEU 89 lone 2 96 58 4 2.7-7.6 5.2/1088=1, 3176/3.0=1 HG3 GLU 114 - HB3 LEU 89 far 0 100 0 - 4.8-8.3 HG2 PRO 97 - HB3 LEU 389 far 0 95 0 - 5.0-25.9 QB GLN 107 - HB3 LEU 89 far 0 63 0 - 8.4-12.8 HB2 LEU 89 - HB3 LEU 389 far 0 100 0 - 8.9-18.3 HG3 GLU 85 - HB3 LEU 389 far 0 96 0 - 8.9-19.9 HB2 GLN 64 - HB3 LEU 389 far 0 96 0 - 9.6-19.5 HB VAL 119 - HB3 LEU 389 far 0 100 0 - 10.0-20.8 Violated in 0 structures by 0.00 A. Peak 3172 from c13no.peaks (1.34, 2.27, 42.58 ppm; 3.89 A): 1 out of 7 assignments used, quality = 1.00: HB3 LEU 89 + HB2 LEU 89 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 62 - HB2 LEU 89 far 0 76 0 - 5.0-10.7 HB3 LEU 86 - HB2 LEU 89 far 0 100 0 - 5.8-7.6 HB3 LEU 62 - HB2 LEU 389 far 0 76 0 - 6.8-14.9 HB3 LEU 65 - HB2 LEU 89 far 0 96 0 - 7.1-8.8 HB3 LEU 89 - HB2 LEU 389 far 0 100 0 - 8.9-18.3 HB3 LEU 65 - HB2 LEU 389 far 0 96 0 - 8.9-18.4 Violated in 0 structures by 0.00 A. Peak 3173 from c13no.peaks (1.34, 1.73, 26.66 ppm; 4.25 A): 1 out of 7 assignments used, quality = 1.00: HB3 LEU 89 + HG LEU 89 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LEU 62 - HG LEU 89 far 0 76 0 - 5.9-11.0 HB3 LEU 86 - HG LEU 89 far 0 100 0 - 5.9-10.0 HB3 LEU 65 - HG LEU 89 far 0 96 0 - 6.6-10.2 HB3 LEU 89 - HG LEU 389 far 0 100 0 - 7.3-19.2 HB3 LEU 62 - HG LEU 389 far 0 76 0 - 7.5-15.6 HB3 LEU 65 - HG LEU 389 far 0 96 0 - 8.6-19.7 Violated in 0 structures by 0.00 A. Peak 3174 from c13no.peaks (0.74, 1.73, 26.66 ppm; 3.33 A): 1 out of 9 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 45 - HG LEU 389 far 7 96 8 - 3.0-27.5 QD1 LEU 87 - HG LEU 89 far 0 100 0 - 4.0-9.9 QD2 LEU 89 - HG LEU 389 far 0 100 0 - 4.1-17.2 QD1 LEU 65 - HG LEU 89 far 0 96 0 - 5.8-8.6 QD1 LEU 84 - HG LEU 89 far 0 100 0 - 6.9-11.2 QD1 LEU 65 - HG LEU 389 far 0 96 0 - 8.3-15.6 QD1 LEU 84 - HG LEU 389 far 0 100 0 - 9.3-21.2 QD1 LEU 87 - HG LEU 389 far 0 100 0 - 9.3-20.5 Violated in 0 structures by 0.00 A. Peak 3176 from c13no.peaks (2.28, 1.73, 26.66 ppm; 4.35 A): 1 out of 8 assignments used, quality = 0.96: HB2 LEU 89 + HG LEU 89 OK 96 96 100 100 2.3-2.8 3.0=100 HG3 GLU 114 - HG LEU 89 far 5 99 5 - 2.8-8.6 HG3 GLU 85 - HG LEU 89 lone 2 85 55 4 2.1-8.6 3171/3.0=2, 3180/2.1=1 HG3 GLU 85 - HG LEU 389 far 0 85 0 - 6.6-21.9 HG2 PRO 97 - HG LEU 389 far 0 99 0 - 7.9-26.8 HB2 LEU 89 - HG LEU 389 far 0 96 0 - 8.0-19.9 QB GLN 107 - HG LEU 89 far 0 81 0 - 8.1-12.7 HG3 GLU 114 - HG LEU 389 far 0 99 0 - 9.1-21.5 Violated in 0 structures by 0.00 A. Peak 3177 from c13no.peaks (0.29, 3.94, 59.00 ppm; 4.95 A increased from 4.66 A): 1 out of 7 assignments used, quality = 1.00: QD2 LEU 62 + HA LEU 89 OK 100 100 100 100 2.0-5.0 8214=96, 2314/3.0=78...(7) QD2 LEU 62 - HA LEU 389 far 5 100 5 - 4.9-9.7 QD1 LEU 73 - HA GLN 82 far 0 77 0 - 6.3-8.3 QD1 LEU 73 - HA LEU 89 far 0 97 0 - 8.4-9.5 QD2 LEU 62 - HA GLN 82 far 0 81 0 - 8.6-11.7 QD2 LEU 62 - HA GLN 382 far 0 81 0 - 9.7-15.3 Violated in 1 structures by 0.02 A. Peak 3178 from c13no.peaks (1.34, 0.81, 26.01 ppm; 3.28 A): 1 out of 10 assignments used, quality = 1.00: HB3 LEU 89 + QD1 LEU 89 OK 100 100 100 100 2.0-3.1 3.1=100 HB3 LEU 86 - QD1 LEU 89 far 0 100 0 - 5.2-7.4 HB3 LEU 62 - QD1 LEU 89 far 0 76 0 - 5.5-10.2 HB3 LEU 89 - QD1 LEU 345 far 0 60 0 - 6.5-27.9 HB3 LEU 86 - QD1 LEU 345 far 0 61 0 - 6.5-30.1 HB3 LEU 65 - QD1 LEU 89 far 0 96 0 - 7.1-9.1 HB3 LEU 89 - QD1 LEU 389 far 0 100 0 - 7.1-16.9 HB3 LEU 62 - QD1 LEU 389 far 0 76 0 - 7.6-14.2 HB3 LEU 65 - QD1 LEU 389 far 0 96 0 - 8.9-16.7 Violated in 0 structures by 0.00 A. Peak 3179 from c13no.peaks (1.74, 0.81, 26.01 ppm; 3.08 A): 2 out of 22 assignments used, quality = 1.00: HG LEU 89 + QD1 LEU 89 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 45 + QD1 LEU 45 OK 45 45 100 99 2.0-2.4 3.1=96, 3183/2.1=28...(10) HG3 PRO 109 - QD1 LEU 89 far 2 96 3 - 3.3-8.0 HB2 LEU 86 - QD1 LEU 89 far 0 63 0 - 4.4-7.5 QD LYS 80 - QD1 LEU 389 far 0 100 0 - 4.6-18.7 HG LEU 89 - QD1 LEU 389 far 0 100 0 - 4.7-18.0 HB2 LEU 86 - QD1 LEU 345 far 0 31 0 - 5.1-30.7 QB LEU 84 - QD1 LEU 89 far 0 85 0 - 5.4-8.1 HG2 ARG 70 - QD1 LEU 345 far 0 58 0 - 5.5-29.3 HB2 LEU 45 - QD1 LEU 389 far 0 85 0 - 5.5-28.3 HG LEU 89 - QD1 LEU 345 far 0 60 0 - 5.6-29.0 HB3 ARG 108 - QD1 LEU 89 far 0 65 0 - 6.5-10.3 HB2 ARG 108 - QD1 LEU 89 far 0 65 0 - 6.7-11.1 HB2 LEU 62 - QD1 LEU 89 far 0 90 0 - 6.7-10.8 QB LEU 84 - QD1 LEU 389 far 0 85 0 - 7.3-16.9 QD LYS 80 - QD1 LEU 345 far 0 60 0 - 7.6-24.4 QD LYS 80 - QD1 LEU 89 far 0 100 0 - 8.0-12.7 HB2 LEU 62 - QD1 LEU 389 far 0 90 0 - 8.6-15.0 QB LEU 84 - QD1 LEU 345 far 0 45 0 - 8.6-23.5 HG2 ARG 70 - QD1 LEU 389 far 0 99 0 - 9.7-23.3 HB2 LEU 86 - QD1 LEU 389 far 0 63 0 - 9.8-21.1 Violated in 0 structures by 0.00 A. Peak 3180 from c13no.peaks (2.28, 0.81, 26.01 ppm; 3.43 A): 1 out of 18 assignments used, quality = 0.96: HB2 LEU 89 + QD1 LEU 89 OK 96 96 100 100 1.9-2.6 3.1=100 HG3 GLU 114 - QD1 LEU 89 far 12 99 13 - 2.9-7.5 HG3 GLU 85 - QD1 LEU 89 lone 1 85 50 2 1.7-7.4 3171/3.1=1, 3176/2.1=1 HG3 GLU 85 - QD1 LEU 345 far 1 45 3 - 3.7-30.1 HG2 PRO 97 - QD1 LEU 389 far 0 99 0 - 5.2-23.1 HG3 GLU 67 - QD1 LEU 345 far 0 38 0 - 5.7-28.9 HB2 LEU 89 - QD1 LEU 389 far 0 96 0 - 6.0-17.2 HB2 PRO 38 - QD1 LEU 45 far 0 56 0 - 6.3-9.8 HB2 LEU 89 - QD1 LEU 345 far 0 54 0 - 6.5-28.3 QB GLN 107 - QD1 LEU 89 far 0 81 0 - 6.9-9.8 HG3 GLU 85 - QD1 LEU 389 far 0 85 0 - 7.1-18.4 HG3 GLU 114 - QD1 LEU 389 far 0 99 0 - 7.3-19.6 HG2 PRO 40 - QD1 LEU 45 far 0 56 0 - 8.3-10.8 QG GLU 125 - QD1 LEU 389 far 0 68 0 - 8.4-25.3 HG3 GLU 76 - QD1 LEU 345 far 0 59 0 - 8.6-33.0 HG3 GLU 114 - QD1 LEU 345 far 0 58 0 - 8.7-27.6 HB VAL 119 - QD1 LEU 389 far 0 99 0 - 9.1-19.2 HG3 GLU 67 - QD1 LEU 45 far 0 38 0 - 9.2-12.9 Violated in 0 structures by 0.00 A. Peak 3181 from c13no.peaks (0.82, 1.73, 26.66 ppm; 3.49 A): 1 out of 6 assignments used, quality = 1.00: QD1 LEU 89 + HG LEU 89 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 93 - HG LEU 89 far 6 81 8 - 3.4-9.6 QD1 LEU 89 - HG LEU 389 far 0 100 0 - 4.7-18.0 QD1 LEU 45 - HG LEU 389 far 0 100 0 - 5.6-29.0 QD2 LEU 93 - HG LEU 389 far 0 81 0 - 7.4-19.3 HG LEU 73 - HG LEU 89 far 0 65 0 - 9.9-14.5 Violated in 0 structures by 0.00 A. Peak 3182 from c13no.peaks (2.28, 0.74, 23.43 ppm; 3.66 A): 1 out of 26 assignments used, quality = 0.96: HB2 LEU 89 + QD2 LEU 89 OK 96 96 100 100 2.7-3.2 3.1=100 HG3 GLU 114 - QD2 LEU 89 poor 14 99 23 64 1.8-6.3 3865/1287=27...(4) HG3 GLU 85 - QD2 LEU 89 far 11 85 13 - 3.5-8.8 HB2 LEU 89 - QD2 LEU 345 far 5 92 5 - 4.1-26.9 HG3 GLU 85 - QD2 LEU 345 far 0 81 0 - 4.3-28.8 HG3 GLU 67 - QD2 LEU 345 far 0 70 0 - 4.7-26.7 HB2 LEU 89 - QD2 LEU 389 far 0 96 0 - 5.1-16.2 QB GLN 107 - QD2 LEU 89 far 0 81 0 - 5.3-9.3 HG2 PRO 97 - QD2 LEU 389 far 0 99 0 - 5.8-21.1 HG3 GLU 114 - QD2 LEU 345 far 0 96 0 - 6.3-26.3 HG3 GLU 85 - QD2 LEU 389 far 0 85 0 - 6.6-18.1 HG2 PRO 40 - QD2 LEU 45 far 0 94 0 - 7.2-12.1 HB2 PRO 38 - QD2 LEU 45 far 0 94 0 - 7.3-11.9 HG3 GLU 114 - QD2 LEU 389 far 0 99 0 - 7.3-17.6 HG3 GLU 76 - QD2 LEU 345 far 0 97 0 - 8.0-31.0 HB VAL 119 - QD2 LEU 89 far 0 99 0 - 8.1-10.6 HB2 GLN 64 - QD2 LEU 345 far 0 98 0 - 8.3-24.5 HG2 PRO 58 - QD2 LEU 89 far 0 89 0 - 8.9-11.1 HB2 GLN 64 - QD2 LEU 89 far 0 100 0 - 9.1-12.3 QG GLU 125 - QD2 LEU 389 far 0 68 0 - 9.2-23.4 QG GLU 54 - QD2 LEU 389 far 0 93 0 - 9.2-18.9 HB2 GLN 64 - QD2 LEU 389 far 0 100 0 - 9.7-17.2 HG2 PRO 97 - QD2 LEU 89 far 0 99 0 - 9.9-16.2 HG2 PRO 58 - QD2 LEU 389 far 0 89 0 - 9.9-16.2 HB VAL 119 - QD2 LEU 389 far 0 99 0 - 9.9-17.0 HG3 GLU 67 - QD2 LEU 89 far 0 73 0 - 10.0-14.5 Violated in 0 structures by 0.00 A. Peak 3183 from c13no.peaks (1.74, 0.74, 23.43 ppm; 2.89 A): 2 out of 23 assignments used, quality = 1.00: HG LEU 89 + QD2 LEU 89 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 45 + QD2 LEU 45 OK 78 81 100 96 2.5-3.2 3.1=79, 3.0/764=43...(7) HG3 PRO 109 - QD2 LEU 89 poor 10 96 38 28 2.5-7.3 1682/1680=21, 1262/3199=8 HG LEU 89 - QD2 LEU 345 far 5 98 5 - 3.0-27.5 HG2 ARG 70 - QD2 LEU 345 far 0 96 0 - 4.0-27.0 HG LEU 89 - QD2 LEU 389 far 0 100 0 - 4.1-17.2 QB LEU 84 - QD2 LEU 89 far 0 85 0 - 4.3-8.5 HB2 LEU 86 - QD2 LEU 345 far 0 59 0 - 4.3-29.3 HB2 LEU 62 - QD2 LEU 89 far 0 90 0 - 4.5-9.0 QD LYS 80 - QD2 LEU 389 far 0 100 0 - 4.7-17.7 HB2 ARG 108 - QD2 LEU 89 far 0 65 0 - 5.9-11.3 QD LYS 80 - QD2 LEU 345 far 0 98 0 - 6.0-23.8 HB2 LEU 45 - QD2 LEU 389 far 0 85 0 - 6.4-26.4 HB3 ARG 108 - QD2 LEU 89 far 0 65 0 - 6.6-10.5 HB2 LEU 86 - QD2 LEU 89 far 0 63 0 - 6.7-9.2 HB2 LEU 62 - QD2 LEU 389 far 0 90 0 - 6.7-13.1 QB LEU 84 - QD2 LEU 389 far 0 85 0 - 7.7-15.4 QD LYS 80 - QD2 LEU 89 far 0 100 0 - 7.8-12.3 QB LEU 84 - QD2 LEU 345 far 0 81 0 - 7.9-22.7 HB2 LEU 86 - QD2 LEU 389 far 0 63 0 - 9.0-21.0 HG3 ARG 103 - QD2 LEU 89 far 0 99 0 - 9.7-17.0 Violated in 0 structures by 0.00 A. Peak 3184 from c13no.peaks (1.34, 0.74, 23.43 ppm; 2.99 A): 1 out of 13 assignments used, quality = 0.98: HB3 LEU 89 + QD2 LEU 89 OK 98 100 100 98 1.9-2.8 3.1=90, 3.0/856=48...(6) HB3 LEU 62 - QD2 LEU 89 far 2 76 3 - 3.1-8.9 HB3 LEU 89 - QD2 LEU 345 far 0 98 0 - 4.2-26.5 HB3 LEU 65 - QD2 LEU 89 far 0 96 0 - 5.1-7.9 HB3 LEU 86 - QD2 LEU 345 far 0 98 0 - 5.6-28.7 HB3 LEU 62 - QD2 LEU 389 far 0 76 0 - 6.2-12.4 HB3 LEU 86 - QD2 LEU 89 far 0 100 0 - 6.2-9.3 HB3 LEU 89 - QD2 LEU 389 far 0 100 0 - 6.4-16.0 HB3 LEU 65 - QD2 LEU 389 far 0 96 0 - 6.8-16.0 HB3 LEU 86 - QD2 LEU 389 far 0 100 0 - 9.7-20.9 HB3 LEU 65 - QD2 LEU 45 far 0 92 0 - 10.0-12.1 Violated in 0 structures by 0.00 A. Peak 3185 from c13no.peaks (3.10, 0.74, 23.43 ppm; 5.04 A increased from 4.25 A): 1 out of 15 assignments used, quality = 1.00: HB2 PHE 92 + QD2 LEU 89 OK 100 100 100 100 2.9-5.1 2.5/3200=88, 3168/856=79...(8) HB2 CYS 49 - QD2 LEU 389 far 7 87 8 - 4.3-23.2 HD2 ARG 66 - QD2 LEU 345 far 2 94 3 - 5.5-23.5 HB2 CYS 49 - QD2 LEU 45 lone 0 83 45 1 2.0-7.5 HE2 LYS 80 - QD2 LEU 389 far 0 87 0 - 5.7-21.4 HD2 ARG 66 - QD2 LEU 89 far 0 97 0 - 5.7-12.6 HD2 ARG 66 - QD2 LEU 389 far 0 97 0 - 7.4-16.9 HA CYS 69 - QD2 LEU 45 far 0 85 0 - 7.6-10.2 HB2 PHE 92 - QD2 LEU 389 far 0 100 0 - 8.3-13.9 HA CYS 69 - QD2 LEU 89 far 0 89 0 - 8.4-11.6 HE2 LYS 80 - QD2 LEU 89 far 0 87 0 - 8.4-15.3 HE2 LYS 80 - QD2 LEU 345 far 0 83 0 - 8.9-28.9 HA CYS 69 - QD2 LEU 345 far 0 85 0 - 9.5-29.0 HB2 PHE 92 - QD2 LEU 345 far 0 98 0 - 9.5-22.4 HA CYS 69 - QD2 LEU 389 far 0 89 0 - 9.7-20.7 Violated in 1 structures by 0.00 A. Peak 3186 from c13no.peaks (7.77, 1.73, 26.66 ppm; 5.08 A): 1 out of 5 assignments used, quality = 0.85: H GLU 90 + HG LEU 89 OK 85 85 100 100 1.7-4.9 1145=83, 3.6/363=80...(6) H GLY 94 - HG LEU 89 far 5 98 5 - 5.2-11.2 H GLY 94 - HG LEU 389 far 0 98 0 - 6.4-23.5 H GLU 90 - HG LEU 389 far 0 85 0 - 8.1-21.5 H ALA 117 - HG LEU 89 far 0 99 0 - 8.6-12.1 Violated in 2 structures by 0.02 A. Peak 3187 from c13no.peaks (8.51, 1.73, 26.66 ppm; 5.15 A): 1 out of 5 assignments used, quality = 1.00: H LEU 89 + HG LEU 89 OK 100 100 100 100 1.9-4.6 3198/2.1=93, 5.3=93...(9) H ALA 116 - HG LEU 89 far 0 100 0 - 6.8-9.7 H LEU 89 - HG LEU 389 far 0 100 0 - 7.9-19.4 H GLN 101 - HG LEU 389 far 0 96 0 - 9.3-26.2 H ALA 116 - HG LEU 389 far 0 100 0 - 10.0-19.3 Violated in 0 structures by 0.00 A. Peak 3188 from c13no.peaks (8.50, 1.33, 42.58 ppm; 4.23 A): 1 out of 6 assignments used, quality = 0.99: H LEU 89 + HB3 LEU 89 OK 99 99 100 100 2.1-3.2 3.9=100 H ALA 116 - HB3 LEU 89 far 0 99 0 - 5.7-9.6 H GLN 101 - HB3 LEU 389 far 0 100 0 - 6.6-25.1 H GLN 59 - HB3 LEU 89 far 0 97 0 - 9.5-14.5 Violated in 0 structures by 0.00 A. Peak 3189 from c13no.peaks (8.51, 2.27, 42.58 ppm; 4.20 A): 1 out of 4 assignments used, quality = 1.00: H LEU 89 + HB2 LEU 89 OK 100 100 100 100 2.0-3.1 3.9=100 H ALA 116 - HB2 LEU 89 far 0 100 0 - 7.5-10.0 H GLN 101 - HB2 LEU 389 far 0 96 0 - 7.6-26.3 H LEU 89 - HB2 LEU 389 far 0 100 0 - 8.7-17.7 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 9 assignments used, quality = 0.87: 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 46 75 78 79 3.4-4.7 385=57, 356/3.6=35...(4) HE21 GLN 71 - HA GLN 382 far 0 82 0 - 6.2-28.0 H GLU 85 - HA LEU 89 far 0 96 0 - 6.3-8.5 H ALA 43 - HA GLN 382 far 0 82 0 - 7.8-34.5 H ALA 42 - HA GLN 382 far 0 71 0 - 9.1-37.0 H LEU 118 - HA LEU 89 far 0 65 0 - 9.3-11.4 H GLN 82 - HA LEU 89 far 0 97 0 - 9.5-12.6 H GLU 85 - HA LEU 389 far 0 96 0 - 9.8-19.1 Violated in 0 structures by 0.00 A. Peak 3191 from c13no.peaks (8.51, 3.94, 59.00 ppm; 3.91 A): 1 out of 8 assignments used, quality = 1.00: H LEU 89 + HA LEU 89 OK 100 100 100 100 2.7-2.8 3.0=100 H ALA 116 - HA LEU 89 far 0 100 0 - 5.6-7.4 H LEU 89 - HA GLN 82 far 0 83 0 - 7.4-8.9 H GLN 101 - HA LEU 389 far 0 96 0 - 7.8-23.3 H LEU 68 - HA GLN 382 far 0 82 0 - 7.8-25.1 H GLN 101 - HA GLN 382 far 0 75 0 - 7.9-31.5 H GLN 59 - HA LEU 89 far 0 85 0 - 8.7-12.3 H LEU 89 - HA LEU 389 far 0 100 0 - 9.8-16.3 Violated in 0 structures by 0.00 A. Peak 3192 from c13no.peaks (6.91, 3.94, 59.00 ppm; 5.50 A increased from 4.99 A): 1 out of 11 assignments used, quality = 0.98: QD PHE 92 + HA LEU 89 OK 98 98 100 100 2.9-5.5 2.5/3168=94...(7) H PHE 50 - HA LEU 389 far 14 93 15 - 4.3-22.7 H LEU 96 - HA LEU 389 far 3 68 5 - 5.6-19.6 HZ PHE 92 - HA LEU 89 far 0 89 0 - 6.9-9.1 HE22 GLN 59 - HA LEU 389 far 0 100 0 - 7.1-17.1 H LEU 96 - HA LEU 89 far 0 68 0 - 7.6-11.8 H PHE 50 - HA GLN 382 far 0 72 0 - 7.7-30.6 QD PHE 92 - HA LEU 389 far 0 98 0 - 8.3-12.5 HE22 GLN 59 - HA LEU 89 far 0 100 0 - 9.1-12.0 H LEU 96 - HA GLN 382 far 0 49 0 - 9.4-28.5 HZ PHE 92 - HA LEU 389 far 0 89 0 - 9.7-14.5 Violated in 1 structures by 0.00 A. Peak 3193 from c13no.peaks (5.03, 0.81, 26.01 ppm; 4.02 A): 1 out of 3 assignments used, quality = 0.90: HA SER 111 + QD1 LEU 89 OK 90 96 95 99 1.5-3.8 3737=88, 3.0/3194=46...(8) HA SER 111 - QD1 LEU 389 far 0 96 0 - 7.1-17.3 HA SER 111 - QD1 LEU 345 far 0 54 0 - 8.9-27.9 Violated in 0 structures by 0.00 A. Peak 3194 from c13no.peaks (7.46, 0.81, 26.01 ppm; 4.82 A increased from 4.28 A): 1 out of 4 assignments used, quality = 1.00: H SER 111 + QD1 LEU 89 OK 100 100 100 100 2.9-5.1 3199/2.1=81, 3.0/3193=80...(8) H GLN 107 - QD1 LEU 89 far 0 99 0 - 7.9-12.1 H SER 111 - QD1 LEU 389 far 0 100 0 - 8.9-18.8 H SER 111 - QD1 LEU 345 far 0 61 0 - 9.8-28.9 Violated in 3 structures by 0.02 A. Peak 3195 from c13no.peaks (8.11, 0.81, 26.01 ppm; 4.61 A): 1 out of 8 assignments used, quality = 0.59: H LEU 45 + QD1 LEU 45 OK 59 59 100 100 1.9-3.7 4.5=100 H LEU 93 - QD1 LEU 89 poor 12 60 20 - 4.2-7.9 H LEU 45 - QD1 LEU 389 far 0 99 0 - 6.7-26.9 H ALA 102 - QD1 LEU 389 far 0 76 0 - 7.0-24.1 H LEU 93 - QD1 LEU 389 far 0 60 0 - 8.1-17.7 H LEU 62 - QD1 LEU 89 far 0 92 0 - 8.5-10.7 H GLN 64 - QD1 LEU 345 far 0 38 0 - 9.5-24.3 H LEU 62 - QD1 LEU 389 far 0 92 0 - 9.9-14.7 Violated in 0 structures by 0.00 A. Peak 3196 from c13no.peaks (8.51, 0.81, 26.01 ppm; 4.44 A increased from 4.17 A): 1 out of 9 assignments used, quality = 1.00: H LEU 89 + QD1 LEU 89 OK 100 100 100 100 3.1-4.5 4.7=86, 3198/2.1=79...(10) H GLN 101 - QD1 LEU 389 far 0 96 0 - 6.4-22.2 H ALA 116 - QD1 LEU 89 far 0 100 0 - 6.7-8.2 H LEU 68 - QD1 LEU 345 far 0 60 0 - 7.7-28.6 H LEU 89 - QD1 LEU 345 far 0 61 0 - 8.0-26.6 H LEU 89 - QD1 LEU 389 far 0 100 0 - 8.3-16.2 H ALA 116 - QD1 LEU 389 far 0 100 0 - 9.0-17.6 H GLY 127 - QD1 LEU 389 far 0 85 0 - 9.0-31.9 H LEU 68 - QD1 LEU 45 far 0 60 0 - 9.2-12.1 Violated in 1 structures by 0.00 A. Peak 3197 from c13no.peaks (8.11, 0.74, 23.43 ppm; 4.32 A increased from 3.84 A): 2 out of 10 assignments used, quality = 0.99: H LEU 45 + QD2 LEU 45 OK 98 98 100 100 2.0-4.1 686/2.1=93, 4.5=86...(8) H LEU 93 + QD2 LEU 89 OK 39 83 65 73 2.9-6.5 4.3/3200=49, 444/3185=37...(4) H LEU 93 - QD2 LEU 389 far 0 83 0 - 5.9-16.2 H LEU 62 - QD2 LEU 89 far 0 99 0 - 6.1-9.0 H LEU 45 - QD2 LEU 389 far 0 100 0 - 6.8-25.1 H GLN 64 - QD2 LEU 89 far 0 92 0 - 7.7-11.8 H GLN 64 - QD2 LEU 345 far 0 88 0 - 7.9-22.6 H LEU 62 - QD2 LEU 389 far 0 99 0 - 7.9-12.6 H GLN 64 - QD2 LEU 389 far 0 92 0 - 8.1-15.4 H LEU 93 - QD2 LEU 345 far 0 79 0 - 9.6-24.4 Violated in 0 structures by 0.00 A. Peak 3198 from c13no.peaks (8.51, 0.74, 23.43 ppm; 4.19 A increased from 3.95 A): 1 out of 13 assignments used, quality = 1.00: H LEU 89 + QD2 LEU 89 OK 100 100 100 100 1.7-4.4 3.0/856=84, 1131/3184=73...(10) H ALA 116 - QD2 LEU 89 far 2 100 3 - 4.7-6.4 H LEU 89 - QD2 LEU 345 far 0 98 0 - 5.8-25.3 H LEU 68 - QD2 LEU 345 far 0 98 0 - 6.8-26.5 H LEU 89 - QD2 LEU 389 far 0 100 0 - 7.1-15.3 H GLN 101 - QD2 LEU 389 far 0 96 0 - 7.2-20.1 H ALA 116 - QD2 LEU 389 far 0 100 0 - 7.7-15.3 H GLN 101 - QD2 LEU 89 far 0 96 0 - 7.9-14.0 H GLN 59 - QD2 LEU 89 far 0 85 0 - 8.4-10.8 H LEU 68 - QD2 LEU 89 far 0 100 0 - 8.7-12.1 H LEU 68 - QD2 LEU 45 far 0 98 0 - 9.5-11.7 H LEU 68 - QD2 LEU 389 far 0 100 0 - 9.6-19.4 H GLN 59 - QD2 LEU 389 far 0 85 0 - 9.7-15.5 Violated in 1 structures by 0.01 A. Peak 3199 from c13no.peaks (7.46, 0.74, 23.43 ppm; 4.59 A): 1 out of 4 assignments used, quality = 0.98: H SER 111 + QD2 LEU 89 OK 98 100 100 98 1.8-4.5 3194/2.1=70, 566/1287=49...(8) H GLN 107 - QD2 LEU 89 far 0 99 0 - 7.2-11.8 H SER 111 - QD2 LEU 345 far 0 98 0 - 7.7-27.4 H SER 111 - QD2 LEU 389 far 0 100 0 - 8.4-17.2 Violated in 8 structures by 0.15 A. Peak 3200 from c13no.peaks (6.93, 0.74, 23.43 ppm; 4.17 A): 1 out of 8 assignments used, quality = 0.49: QD PHE 92 + QD2 LEU 89 OK 49 97 55 92 3.3-5.5 2.5/3185=50...(9) H LEU 96 - QD2 LEU 389 far 2 99 3 - 4.5-17.3 HE22 GLN 59 - QD2 LEU 389 far 0 93 0 - 6.7-15.8 H LEU 96 - QD2 LEU 89 far 0 99 0 - 6.7-10.9 QD PHE 92 - QD2 LEU 389 far 0 97 0 - 6.8-11.5 HE22 GLN 59 - QD2 LEU 89 far 0 93 0 - 7.6-10.9 HE22 GLN 107 - QD2 LEU 89 far 0 63 0 - 7.8-12.0 QD PHE 92 - QD2 LEU 345 far 0 94 0 - 9.8-18.9 Violated in 16 structures by 0.65 A. Peak 3201 from c13no.peaks (2.47, 2.14, 37.01 ppm; 3.94 A): 1 out of 7 assignments used, quality = 1.00: QB GLU 90 + QG GLU 90 OK 100 100 100 100 2.0-2.1 2.1=100 QG GLN 82 - QG GLU 390 far 0 68 0 - 4.9-24.5 HG2 GLU 113 - QG GLU 390 far 0 99 0 - 5.3-19.5 HG2 GLU 113 - QG GLU 90 far 0 99 0 - 7.8-13.1 QG GLN 82 - QG GLU 90 far 0 68 0 - 8.2-12.7 QB GLU 90 - QG GLU 390 far 0 100 0 - 8.6-21.7 HG3 GLN 59 - QG GLU 390 far 0 78 0 - 9.5-21.9 Violated in 0 structures by 0.00 A. Peak 3202 from c13no.peaks (4.04, 2.14, 37.01 ppm; 4.38 A): 1 out of 2 assignments used, quality = 0.99: HA GLU 90 + QG GLU 90 OK 99 99 100 100 2.0-2.5 3.4=100 HA LEU 68 - QG GLU 390 far 0 73 0 - 9.9-25.1 Violated in 0 structures by 0.00 A. Peak 3204 from c13no.peaks (4.49, 2.47, 30.18 ppm; 5.15 A): 1 out of 5 assignments used, quality = 0.82: HA LEU 87 + QB GLU 90 OK 82 100 100 83 2.0-3.9 407/1143=78, 120/3205=19 HA ALA 95 - QB GLU 90 far 0 100 0 - 8.2-11.2 HA LEU 87 - QB GLU 390 far 0 100 0 - 8.3-22.5 HA ALA 95 - QB GLU 390 far 0 100 0 - 8.6-20.1 HA GLU 41 - QB GLU 90 far 0 68 0 - 9.6-12.7 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 6 assignments used, quality = 0.76: QE PHE 47 + QB GLU 90 OK 62 81 95 81 3.2-5.5 98/3.9=59, 425/1164=36 HH2 TRP 72 + QB GLU 90 OK 38 99 65 60 3.9-6.1 120/3204=59 HZ2 TRP 72 - QB GLU 90 far 4 71 5 - 5.9-7.9 H GLU 67 - QB GLU 390 far 2 100 3 - 5.3-19.4 QE PHE 47 - QB GLU 390 far 2 81 3 - 5.8-18.1 HH2 TRP 72 - QB GLU 390 far 0 99 0 - 10.0-24.5 Violated in 0 structures by 0.00 A. Peak 3206 from c13no.peaks (7.76, 2.47, 30.18 ppm; 4.13 A): 1 out of 6 assignments used, quality = 0.96: H GLU 90 + QB GLU 90 OK 96 96 100 100 2.0-2.5 3.3=100 H GLY 94 - QB GLU 90 far 0 90 0 - 5.1-6.9 H ALA 117 - QB GLU 390 far 0 100 0 - 6.1-21.5 H GLU 90 - QB GLU 390 far 0 96 0 - 7.4-21.1 H ALA 61 - QB GLU 390 far 0 57 0 - 8.6-15.8 H GLY 94 - QB GLU 390 far 0 90 0 - 9.5-21.4 Violated in 0 structures by 0.00 A. Peak 3207 from c13no.peaks (7.92, 2.47, 30.18 ppm; 4.81 A): 1 out of 3 assignments used, quality = 1.00: H GLN 91 + QB GLU 90 OK 100 100 100 100 2.2-3.6 3.9=100 H GLN 91 - QB GLU 390 far 0 100 0 - 8.2-20.8 H VAL 119 - QB GLU 390 far 0 93 0 - 9.4-22.3 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 7 assignments used, quality = 0.87: H GLU 90 + HA GLU 90 OK 87 87 100 100 2.7-2.9 2.9=100 H GLY 94 - HA GLU 90 poor 19 97 20 - 3.3-6.4 H ALA 117 - HA GLU 390 far 0 100 0 - 6.7-23.5 H GLU 90 - HA GLU 390 far 0 87 0 - 8.3-23.0 H ALA 61 - HA GLU 390 far 0 73 0 - 8.6-17.4 H ALA 117 - HA GLU 90 far 0 100 0 - 9.8-12.9 H GLY 94 - HA GLU 390 far 0 97 0 - 9.8-22.3 Violated in 0 structures by 0.00 A. Peak 3209 from c13no.peaks (1.28, 1.84, 34.10 ppm; 4.04 A): 1 out of 4 assignments used, quality = 1.00: HG3 GLN 91 + HG2 GLN 91 OK 100 100 100 100 1.8-1.8 1.8=100 QG2 THR 56 - HG2 GLN 91 far 0 100 0 - 8.9-11.5 QG2 THR 56 - HG2 GLN 391 far 0 100 0 - 9.4-15.3 HG3 GLN 91 - HG2 GLN 391 far 0 100 0 - 9.4-21.8 Violated in 0 structures by 0.00 A. Peak 3210 from c13no.peaks (1.84, 1.28, 34.10 ppm; 3.91 A): 1 out of 9 assignments used, quality = 0.99: HG2 GLN 91 + HG3 GLN 91 OK 99 99 100 100 1.8-1.8 1.8=100 QB ARG 66 - HG3 GLN 391 far 11 89 13 - 2.5-17.7 HG3 PRO 112 - HG3 GLN 391 far 8 78 10 - 3.1-18.6 HG3 PRO 112 - HG3 GLN 91 far 6 78 8 - 3.5-12.1 QB ARG 66 - HG3 GLN 91 far 0 89 0 - 6.9-9.7 HB2 LYS 80 - HG3 GLN 391 far 0 60 0 - 7.0-26.2 HG LEU 84 - HG3 GLN 391 far 0 71 0 - 7.2-24.0 HG LEU 84 - HG3 GLN 91 far 0 71 0 - 8.8-12.6 HG2 GLN 91 - HG3 GLN 391 far 0 99 0 - 9.4-21.8 Violated in 0 structures by 0.00 A. Peak 3211 from c13no.peaks (1.69, 1.28, 34.10 ppm; 4.14 A): 1 out of 4 assignments used, quality = 1.00: QB GLN 91 + HG3 GLN 91 OK 100 100 100 100 2.1-2.5 2.5=100 HB3 LEU 87 - HG3 GLN 91 poor 14 100 30 46 3.6-7.0 3103/295=21, ~3218=9...(6) QB GLN 91 - HG3 GLN 391 far 0 100 0 - 8.2-18.5 HB3 LEU 87 - HG3 GLN 391 far 0 100 0 - 8.4-22.1 Violated in 0 structures by 0.00 A. Peak 3212 from c13no.peaks (1.68, 1.84, 34.10 ppm; 3.80 A): 1 out of 4 assignments used, quality = 1.00: QB GLN 91 + HG2 GLN 91 OK 100 100 100 100 2.1-2.5 2.5=100 HB3 LEU 87 - HG2 GLN 91 poor 8 99 30 28 3.3-6.7 3.1/3213=8, 3211/1.8=8...(5) HB3 LEU 87 - HG2 GLN 391 far 0 99 0 - 9.3-23.6 QB GLN 91 - HG2 GLN 391 far 0 100 0 - 9.5-20.0 Violated in 0 structures by 0.00 A. Peak 3213 from c13no.peaks (0.76, 1.84, 34.10 ppm; 4.87 A): 2 out of 9 assignments used, quality = 1.00: QD1 LEU 65 + HG2 GLN 91 OK 100 100 100 100 1.8-4.6 2.1/8296=98, ~8294=72...(11) QD1 LEU 87 + HG2 GLN 91 OK 25 85 65 46 4.1-6.8 3218/2.5=24, 3215/1.8=13...(5) QD2 LEU 89 - HG2 GLN 391 far 2 81 3 - 5.2-17.8 QD1 LEU 65 - HG2 GLN 391 far 0 100 0 - 6.1-15.1 QD2 LEU 89 - HG2 GLN 91 far 0 81 0 - 6.3-9.0 QD1 LEU 84 - HG2 GLN 391 far 0 85 0 - 7.0-20.4 QD1 LEU 87 - HG2 GLN 391 far 0 85 0 - 7.3-19.1 QD2 LEU 45 - HG2 GLN 91 far 0 60 0 - 7.5-10.2 QD1 LEU 84 - HG2 GLN 91 far 0 85 0 - 8.1-11.0 Violated in 0 structures by 0.00 A. Peak 3214 from c13no.peaks (0.60, 1.84, 34.10 ppm; 4.32 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 65 + HG2 GLN 91 OK 100 100 100 100 1.7-3.7 8296=100, 8294/1.8=88...(10) HG2 ARG 44 - HG2 GLN 91 far 0 99 0 - 6.8-11.4 QD2 LEU 65 - HG2 GLN 391 far 0 100 0 - 7.2-16.8 Violated in 0 structures by 0.00 A. Peak 3215 from c13no.peaks (0.75, 1.28, 34.10 ppm; 4.75 A): 1 out of 9 assignments used, quality = 1.00: QD1 LEU 65 + HG3 GLN 91 OK 100 100 100 100 1.6-4.6 2.1/3216=87, ~8296=73...(11) QD1 LEU 87 - HG3 GLN 91 poor 19 95 35 57 4.2-6.5 3218/2.5=23, 8274/295=20...(6) QD1 LEU 65 - HG3 GLN 391 far 7 100 8 - 5.0-13.8 QD2 LEU 89 - HG3 GLN 391 far 2 92 3 - 4.8-18.2 QD2 LEU 89 - HG3 GLN 91 far 0 92 0 - 5.9-8.4 QD1 LEU 84 - HG3 GLN 391 far 0 95 0 - 7.0-19.4 QD1 LEU 87 - HG3 GLN 391 far 0 95 0 - 7.0-17.9 QD2 LEU 45 - HG3 GLN 91 far 0 76 0 - 7.1-10.2 QD1 LEU 84 - HG3 GLN 91 far 0 95 0 - 8.1-10.3 Violated in 4 structures by 0.08 A. Peak 3216 from c13no.peaks (0.60, 1.28, 34.10 ppm; 4.19 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 65 + HG3 GLN 91 OK 100 100 100 100 1.5-4.3 8296/1.8=89, 8294=72...(10) QD2 LEU 65 - HG3 GLN 391 far 0 100 0 - 6.3-15.4 HG2 ARG 44 - HG3 GLN 91 far 0 100 0 - 7.6-12.8 Violated in 2 structures by 0.00 A. Peak 3217 from c13no.peaks (0.60, 1.69, 29.86 ppm; 5.00 A): 1 out of 5 assignments used, quality = 1.00: QD2 LEU 65 + QB GLN 91 OK 100 100 100 100 1.7-3.9 8296/2.5=95, 8294/2.5=92...(13) HG2 ARG 44 - QB GLN 91 far 2 99 3 - 5.5-9.7 QD2 LEU 65 - QB GLN 391 far 0 100 0 - 6.6-14.3 Violated in 0 structures by 0.00 A. Peak 3218 from c13no.peaks (0.76, 1.69, 29.86 ppm; 4.84 A): 2 out of 12 assignments used, quality = 1.00: QD1 LEU 65 + QB GLN 91 OK 100 100 100 100 1.4-4.0 2.1/3217=73, 1170/3.9=72...(14) QD1 LEU 87 + QB GLN 91 OK 50 85 100 59 3.4-5.1 318/314=16, 8274/288=15...(8) QD2 LEU 89 - QB GLN 91 far 8 81 10 - 5.3-6.4 QD2 LEU 89 - QB GLN 391 far 2 81 3 - 5.3-15.1 QD1 LEU 65 - QB GLN 391 far 0 100 0 - 5.5-12.9 QD1 LEU 84 - QB GLN 391 far 0 85 0 - 5.9-17.0 QD1 LEU 87 - QB GLN 391 far 0 85 0 - 6.7-16.0 QD2 LEU 45 - QB GLN 91 far 0 60 0 - 6.8-8.4 QD1 LEU 84 - QB GLN 91 far 0 85 0 - 7.0-8.2 QD2 LEU 45 - QB GLN 391 far 0 60 0 - 8.0-23.8 Violated in 0 structures by 0.00 A. Peak 3219 from c13no.peaks (0.76, 3.97, 57.62 ppm; 5.43 A increased from 4.57 A): 1 out of 10 assignments used, quality = 0.97: QD1 LEU 65 + HA GLN 91 OK 97 100 98 100 3.6-5.4 1170/3.6=88, 3215/3.6=61...(10) QD1 LEU 65 - HA GLN 391 far 15 100 15 - 5.3-15.1 QD2 LEU 89 - HA GLN 91 far 12 81 15 - 5.3-7.7 QD1 LEU 87 - HA GLN 91 far 6 85 8 - 5.9-7.5 QD1 LEU 84 - HA GLN 391 far 0 85 0 - 6.1-20.4 QD1 LEU 87 - HA GLN 391 far 0 85 0 - 6.2-19.4 QD2 LEU 89 - HA GLN 391 far 0 81 0 - 6.3-18.4 QD2 LEU 45 - HA GLN 91 far 0 60 0 - 7.9-9.2 QD2 LEU 45 - HA GLN 391 far 0 60 0 - 9.5-27.1 QD1 LEU 84 - HA GLN 91 far 0 85 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 3220 from c13no.peaks (3.75, 3.97, 57.62 ppm; 4.01 A): 0 out of 8 assignments used, quality = 0.00: HA LEU 62 - HA GLN 391 poor 15 65 23 - 3.4-17.4 HA2 GLY 94 - HA GLN 91 far 0 100 0 - 5.0-6.4 HA LEU 93 - HA GLN 91 far 0 100 0 - 6.1-7.2 HA LEU 62 - HA GLN 91 far 0 65 0 - 6.5-9.8 HA LEU 84 - HA GLN 391 far 0 98 0 - 6.6-23.7 HA LEU 45 - HA GLN 91 far 0 98 0 - 7.4-9.3 HA2 GLY 94 - HA GLN 391 far 0 100 0 - 8.5-23.4 HA LEU 84 - HA GLN 91 far 0 98 0 - 9.4-10.6 Violated in 14 structures by 0.67 A. Peak 3222 from c13no.peaks (3.78, 1.84, 34.10 ppm; 5.43 A): 0 out of 17 assignments used, quality = 0.00: HA LEU 62 - HG2 GLN 91 poor 15 100 20 76 5.0-8.8 2369/8296=57, 2368/3213=44 HA LEU 62 - HG2 GLN 391 far 15 100 15 - 4.6-17.1 HA GLU 113 - HG2 GLN 391 far 13 89 15 - 2.7-18.4 HA3 GLY 94 - HG2 GLN 91 poor 11 99 43 25 3.6-7.2 ~433=16, 2369/8296=10 HA ARG 66 - HG2 GLN 391 far 6 85 8 - 5.3-21.0 HD3 PRO 112 - HG2 GLN 391 far 4 71 5 - 3.9-20.4 HA2 GLY 94 - HG2 GLN 91 far 2 73 3 - 5.0-8.8 HD3 PRO 112 - HG2 GLN 91 far 2 71 3 - 5.4-11.0 HA ARG 66 - HG2 GLN 91 far 0 85 0 - 6.6-9.8 HA LEU 93 - HG2 GLN 91 far 0 60 0 - 6.9-9.1 HA LEU 45 - HG2 GLN 91 far 0 87 0 - 6.9-9.9 HA GLU 113 - HG2 GLN 91 far 0 89 0 - 7.7-14.6 HA LEU 84 - HG2 GLN 91 far 0 87 0 - 7.8-10.6 HA LEU 84 - HG2 GLN 391 far 0 87 0 - 8.2-23.3 HA3 GLY 94 - HG2 GLN 391 far 0 99 0 - 8.6-22.9 HA LYS 80 - HG2 GLN 391 far 0 98 0 - 8.6-26.3 HA2 GLY 94 - HG2 GLN 391 far 0 73 0 - 9.0-23.2 Violated in 0 structures by 0.00 A. Peak 3223 from c13no.peaks (6.46, 1.28, 34.10 ppm; 4.83 A): 1 out of 2 assignments used, quality = 0.96: HE22 GLN 91 + HG3 GLN 91 OK 96 96 100 100 2.1-4.1 3.5=100 HE22 GLN 91 - HG3 GLN 391 far 0 96 0 - 9.2-20.5 Violated in 0 structures by 0.00 A. Peak 3224 from c13no.peaks (6.67, 1.28, 34.10 ppm; 5.39 A): 1 out of 3 assignments used, quality = 1.00: HE21 GLN 91 + HG3 GLN 91 OK 100 100 100 100 2.1-4.1 3.5=100 HE21 GLN 91 - HG3 GLN 391 far 0 100 0 - 8.8-19.5 HE22 GLN 105 - HG3 GLN 91 far 0 78 0 - 9.0-12.4 Violated in 0 structures by 0.00 A. Peak 3226 from c13no.peaks (6.46, 1.84, 34.10 ppm; 4.89 A): 1 out of 1 assignment used, quality = 0.96: HE22 GLN 91 + HG2 GLN 91 OK 96 96 100 100 2.1-4.0 3.5=100 Violated in 0 structures by 0.00 A. Peak 3227 from c13no.peaks (6.68, 1.84, 34.10 ppm; 5.08 A): 1 out of 3 assignments used, quality = 0.99: HE21 GLN 91 + HG2 GLN 91 OK 99 99 100 100 2.1-4.1 3.5=100 HE22 GLN 105 - HG2 GLN 91 far 0 92 0 - 7.3-13.3 HE21 GLN 91 - HG2 GLN 391 far 0 99 0 - 9.8-21.2 Violated in 0 structures by 0.00 A. Peak 3228 from c13no.peaks (0.28, 3.99, 61.73 ppm; 5.33 A increased from 5.01 A): 2 out of 3 assignments used, quality = 0.98: QD2 LEU 62 + HA PHE 92 OK 97 97 100 100 1.5-5.7 8212/3.0=81...(17) QD2 LEU 62 + HA PHE 392 OK 40 97 43 98 2.6-9.6 8215/3.7=88, 8216/5.6=57...(10) QD1 LEU 73 - HA PHE 92 far 0 99 0 - 9.2-11.1 Violated in 1 structures by 0.01 A. Peak 3229 from c13no.peaks (0.60, 3.99, 61.73 ppm; 4.91 A increased from 4.36 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 65 + HA PHE 92 OK 99 99 100 100 2.0-4.8 2.1/2394=97, 1171/3.0=69...(23) QD2 LEU 65 - HA PHE 392 far 0 99 0 - 7.8-12.8 Violated in 0 structures by 0.00 A. Peak 3230 from c13no.peaks (0.75, 3.99, 61.73 ppm; 3.65 A increased from 3.44 A): 1 out of 8 assignments used, quality = 1.00: QD1 LEU 65 + HA PHE 92 OK 100 100 100 100 1.5-3.5 2394=100, 1170/3.0=55...(24) QD2 LEU 89 - HA PHE 92 far 0 90 0 - 4.7-6.9 QD1 LEU 65 - HA PHE 392 far 0 100 0 - 5.8-11.3 QD1 LEU 87 - HA PHE 92 far 0 93 0 - 6.8-9.1 QD2 LEU 89 - HA PHE 392 far 0 90 0 - 7.0-14.9 QD1 LEU 84 - HA PHE 392 far 0 93 0 - 9.2-18.2 QD1 LEU 87 - HA PHE 392 far 0 93 0 - 9.7-16.2 QD1 LEU 84 - HA PHE 92 far 0 93 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 3231 from c13no.peaks (0.87, 3.99, 61.73 ppm; 4.12 A): 0 out of 8 assignments used, quality = 0.00: QQG VAL 104 - HA PHE 92 far 0 100 0 - 5.9-7.6 QG2 ILE 100 - HA PHE 92 far 0 60 0 - 6.0-9.3 QD1 ILE 100 - HA PHE 92 far 0 98 0 - 6.7-10.3 QD1 ILE 100 - HA PHE 392 far 0 98 0 - 8.1-13.3 QQG VAL 104 - HA PHE 392 far 0 100 0 - 9.2-12.8 QD2 LEU 86 - HA PHE 92 far 0 85 0 - 9.2-12.1 QD1 LEU 122 - HA PHE 92 far 0 100 0 - 9.6-12.9 QG2 ILE 100 - HA PHE 392 far 0 60 0 - 9.7-13.5 Violated in 20 structures by 2.06 A. Peak 3232 from c13no.peaks (1.60, 3.99, 61.73 ppm; 4.06 A): 1 out of 8 assignments used, quality = 0.98: QB ALA 95 + HA PHE 92 OK 98 98 100 100 1.7-3.4 2.9/449=64, 1716=62...(16) QB ALA 95 - HA PHE 392 far 12 98 13 - 4.0-10.9 QG ARG 66 - HA PHE 392 far 0 96 0 - 4.7-15.3 QG ARG 48 - HA PHE 92 far 0 92 0 - 6.3-9.3 QG ARG 66 - HA PHE 92 far 0 96 0 - 7.3-10.3 HG2 LYS 80 - HA PHE 392 far 0 85 0 - 8.0-24.0 QG ARG 48 - HA PHE 392 far 0 92 0 - 9.2-20.7 HG12 ILE 100 - HA PHE 92 far 0 68 0 - 9.3-12.6 Violated in 0 structures by 0.00 A. Peak 3233 from c13no.peaks (0.76, 3.05, 39.89 ppm; 4.48 A increased from 4.22 A): 3 out of 16 assignments used, quality = 1.00: QD1 LEU 65 + HB3 PHE 92 OK 99 99 100 100 1.5-4.5 8286/1.8=85, 8289/2.5=83...(15) QD2 LEU 89 + HB3 PHE 92 OK 45 76 70 85 2.4-5.9 3200/2.5=57, 3185/1.8=49...(4) QD1 LEU 87 + HB3 PHE 47 OK 34 47 83 89 3.2-5.2 304/2.4=80, 318/4.4=24...(4) QD1 LEU 65 - HB3 PHE 47 far 0 64 0 - 6.2-7.6 QD2 LEU 89 - HB3 PHE 347 far 0 43 0 - 6.4-21.1 QD1 LEU 87 - HB3 PHE 92 far 0 81 0 - 6.4-9.7 QD2 LEU 89 - HB3 PHE 392 far 0 76 0 - 7.3-14.2 QD1 LEU 84 - HB3 PHE 47 far 0 47 0 - 7.4-8.8 QD1 LEU 84 - HB3 PHE 347 far 0 47 0 - 7.5-21.9 QD1 LEU 65 - HB3 PHE 392 far 0 99 0 - 7.8-10.9 QD1 LEU 87 - HB3 PHE 347 far 0 47 0 - 9.1-20.8 QD1 LEU 84 - HB3 PHE 92 far 0 81 0 - 9.2-12.4 QD1 LEU 84 - HB3 PHE 392 far 0 81 0 - 9.8-17.8 QD1 LEU 65 - HB3 PHE 347 far 0 64 0 - 9.8-17.9 QD2 LEU 89 - HB3 PHE 47 far 0 43 0 - 10.0-12.2 Violated in 0 structures by 0.00 A. Peak 3234 from c13no.peaks (0.75, 3.10, 39.89 ppm; 4.26 A): 2 out of 7 assignments used, quality = 1.00: QD1 LEU 65 + HB2 PHE 92 OK 100 100 100 100 1.6-3.3 8286=97, 8289/2.5=79...(17) QD2 LEU 89 + HB2 PHE 92 OK 68 90 78 98 2.9-5.1 3200/2.5=63, 856/3168=56...(8) QD1 LEU 87 - HB2 PHE 92 far 0 93 0 - 6.0-8.7 QD1 LEU 65 - HB2 PHE 392 far 0 100 0 - 7.6-10.8 QD2 LEU 89 - HB2 PHE 392 far 0 90 0 - 8.3-13.9 QD1 LEU 84 - HB2 PHE 92 far 0 93 0 - 8.9-11.2 QD2 LEU 45 - HB2 PHE 392 far 0 73 0 - 9.5-22.4 Violated in 0 structures by 0.00 A. Peak 3235 from c13no.peaks (1.59, 3.05, 39.89 ppm; 5.33 A): 2 out of 14 assignments used, quality = 0.80: QB ALA 95 + HB3 PHE 92 OK 66 73 90 100 3.9-5.6 3232/3.0=73, ~449=52...(11) QB ALA 43 + HB3 PHE 47 OK 43 47 100 92 3.0-4.3 2504/2508=55...(7) QG ARG 66 - HB3 PHE 347 far 8 66 13 - 4.0-18.8 QB ALA 95 - HB3 PHE 392 lone 2 73 30 10 3.1-12.7 8283/8285=5, 160/4.4=4 HG LEU 45 - HB3 PHE 47 far 0 36 0 - 6.2-8.1 QG ARG 66 - HB3 PHE 392 far 0 100 0 - 6.2-15.8 QG ARG 66 - HB3 PHE 92 far 0 100 0 - 6.7-11.4 QB ALA 95 - HB3 PHE 47 far 0 42 0 - 7.8-10.9 HG12 ILE 100 - HB3 PHE 392 far 0 97 0 - 8.1-19.1 QG ARG 66 - HB3 PHE 47 far 0 66 0 - 8.7-9.8 HG12 ILE 100 - HB3 PHE 92 far 0 97 0 - 9.3-13.4 QB ALA 95 - HB3 PHE 347 far 0 42 0 - 9.3-17.8 QG ARG 74 - HB3 PHE 47 far 0 66 0 - 9.4-11.2 Violated in 0 structures by 0.00 A. Peak 3236 from c13no.peaks (1.94, 3.05, 39.89 ppm; 4.98 A): 3 out of 16 assignments used, quality = 0.85: QB ARG 46 + HB3 PHE 47 OK 53 54 100 97 4.0-4.8 677/675=79, 2505/2508=55...(5) HB2 LEU 93 + HB3 PHE 92 OK 50 97 53 98 4.0-6.4 3281/4.6=59, 3277/3.0=55...(10) HB2 LEU 65 + HB3 PHE 92 OK 35 99 35 100 4.4-8.3 ~8286=56, 3.1/8285=53...(15) HB2 LEU 65 - HB3 PHE 47 far 3 65 5 - 5.4-8.8 HB3 GLU 81 - HB3 PHE 347 far 2 67 3 - 4.2-29.4 HB VAL 104 - HB3 PHE 92 far 0 71 0 - 6.4-11.1 HB3 GLN 101 - HB3 PHE 92 far 0 97 0 - 6.5-12.0 HB3 GLU 113 - HB3 PHE 392 far 0 78 0 - 6.6-19.2 HG LEU 118 - HB3 PHE 92 far 0 99 0 - 6.9-10.7 HB3 GLU 113 - HB3 PHE 92 far 0 78 0 - 7.4-10.2 HB3 GLU 113 - HB3 PHE 347 far 0 45 0 - 7.4-22.5 HB3 GLU 81 - HB3 PHE 392 far 0 100 0 - 7.8-24.0 HB2 LEU 93 - HB3 PHE 392 far 0 97 0 - 8.3-18.2 HB2 LEU 65 - HB3 PHE 392 far 0 99 0 - 9.0-15.2 HB2 LEU 65 - HB3 PHE 347 far 0 65 0 - 9.6-23.5 HB3 GLN 101 - HB3 PHE 392 far 0 97 0 - 10.0-21.5 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 9 assignments used, quality = 0.98: QD2 LEU 62 + HB3 PHE 92 OK 97 97 100 100 1.3-5.0 3238/1.8=81, 2308/2.5=75...(17) HB3 ARG 44 + HB3 PHE 47 OK 31 48 83 79 4.2-5.7 3.0/1809=53, ~1810=51 QD2 LEU 62 + HB3 PHE 392 OK 22 97 23 100 4.2-9.8 8215/2.4=96, 8216/4.4=65...(11) QD1 LEU 73 - HB3 PHE 47 far 3 65 5 - 5.1-6.8 QD2 LEU 62 - HB3 PHE 347 far 0 61 0 - 7.4-15.0 QD2 LEU 62 - HB3 PHE 47 far 0 61 0 - 8.4-11.4 QD1 LEU 73 - HB3 PHE 92 far 0 99 0 - 9.1-11.4 QD1 LEU 73 - HB3 PHE 347 far 0 65 0 - 9.7-23.2 Violated in 0 structures by 0.00 A. Peak 3238 from c13no.peaks (0.28, 3.10, 39.89 ppm; 4.87 A): 1 out of 3 assignments used, quality = 0.97: QD2 LEU 62 + HB2 PHE 92 OK 97 97 100 100 1.0-5.1 8212/1.8=87, 2308/2.5=74...(21) QD2 LEU 62 - HB2 PHE 392 far 17 97 18 - 4.4-8.9 QD1 LEU 73 - HB2 PHE 92 far 0 99 0 - 8.7-10.3 Violated in 1 structures by 0.01 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 1.9-3.3 3.7=100 HE22 GLN 59 - HA PHE 392 far 12 100 13 - 2.2-15.6 H LEU 96 - HA PHE 92 far 7 87 8 - 3.2-6.9 HZ PHE 92 - HA PHE 92 far 0 71 0 - 5.8-6.4 HZ PHE 92 - HA PHE 392 far 0 71 0 - 5.9-13.5 QD PHE 92 - HA PHE 392 far 0 100 0 - 5.9-10.8 H PHE 50 - HA PHE 92 far 0 78 0 - 6.3-8.5 H LEU 96 - HA PHE 392 far 0 87 0 - 7.3-15.1 HE22 GLN 59 - HA PHE 92 far 0 100 0 - 7.7-11.0 H PHE 50 - HA PHE 392 far 0 78 0 - 7.9-19.5 Violated in 0 structures by 0.00 A. Peak 3240 from c13no.peaks (7.02, 3.99, 61.73 ppm; 4.92 A increased from 4.37 A): 1 out of 4 assignments used, quality = 0.96: QD PHE 50 + HA PHE 92 OK 96 99 98 99 3.2-5.3 284/2394=70, 278/3232=68...(7) HD2 HIS 51 - HA PHE 392 far 4 85 5 - 2.4-18.9 QD PHE 50 - HA PHE 392 far 0 99 0 - 5.8-13.9 HD2 HIS 51 - HA PHE 92 far 0 85 0 - 7.3-10.9 Violated in 2 structures by 0.13 A. Peak 3241 from c13no.peaks (7.62, 3.99, 61.73 ppm; 4.73 A): 1 out of 10 assignments used, quality = 0.98: H ALA 95 + HA PHE 92 OK 98 98 100 100 2.8-3.5 449=97, 2.9/3232=77...(10) HE21 GLN 59 - HA PHE 392 poor 20 100 20 - 3.6-16.5 HE21 GLN 101 - HA PHE 92 far 2 100 3 - 4.4-9.4 H ALA 95 - HA PHE 392 far 0 98 0 - 6.5-15.3 HE21 GLN 64 - HA PHE 92 far 0 60 0 - 6.9-12.6 HE21 GLN 59 - HA PHE 92 far 0 100 0 - 8.6-12.0 HE21 GLN 101 - HA PHE 392 far 0 100 0 - 8.8-19.3 HE21 GLN 64 - HA PHE 392 far 0 60 0 - 9.3-15.1 H PHE 47 - HA PHE 92 far 0 65 0 - 9.9-12.0 H GLY 57 - HA PHE 92 far 0 99 0 - 10.0-12.2 Violated in 0 structures by 0.00 A. Peak 3242 from c13no.peaks (8.14, 3.99, 61.73 ppm; 4.58 A): 2 out of 7 assignments used, quality = 1.00: H LEU 93 + HA PHE 92 OK 100 100 100 100 3.1-3.6 3.6=100 H LEU 62 + HA PHE 92 OK 36 90 43 93 3.4-7.2 887/2394=49, 187/5.6=31...(12) H LEU 62 - HA PHE 392 far 11 90 13 - 4.4-12.7 HE1 HIS 51 - HA PHE 392 far 4 78 5 - 3.5-20.4 H GLN 64 - HA PHE 92 far 0 99 0 - 6.5-10.1 H GLN 64 - HA PHE 392 far 0 99 0 - 7.4-13.7 H LEU 93 - HA PHE 392 far 0 100 0 - 10.0-15.9 Violated in 0 structures by 0.00 A. Peak 3243 from c13no.peaks (9.16, 3.99, 61.73 ppm; 3.86 A): 1 out of 2 assignments used, quality = 0.99: H PHE 92 + HA PHE 92 OK 99 99 100 100 2.5-2.8 3.0=100 H PHE 92 - HA PHE 392 far 0 99 0 - 9.5-15.5 Violated in 0 structures by 0.00 A. Peak 3244 from c13no.peaks (6.92, 3.05, 39.89 ppm; 4.43 A): 1 out of 6 assignments used, quality = 0.99: QD PHE 92 + HB3 PHE 92 OK 99 99 100 100 2.3-2.8 2.5=100 HE22 GLN 59 - HB3 PHE 392 far 7 96 8 - 4.4-17.3 H LEU 96 - HB3 PHE 92 far 2 98 3 - 4.9-8.9 H LEU 96 - HB3 PHE 392 far 0 98 0 - 5.4-16.8 HE22 GLN 59 - HB3 PHE 92 far 0 96 0 - 6.8-10.8 QD PHE 92 - HB3 PHE 392 far 0 99 0 - 7.6-10.6 Violated in 0 structures by 0.00 A. Peak 3245 from c13no.peaks (7.64, 3.05, 39.89 ppm; 5.04 A): 2 out of 12 assignments used, quality = 0.86: H ALA 95 + HB3 PHE 92 OK 64 68 95 99 4.8-5.5 449/3.0=59, 439/4.6=49...(8) H PHE 47 + HB3 PHE 47 OK 62 62 100 100 2.1-2.3 4.1=100 HE21 GLN 59 - HB3 PHE 392 far 10 78 13 - 5.4-18.4 H ALA 95 - HB3 PHE 392 far 9 68 13 - 4.7-16.6 HE21 GLN 101 - HB3 PHE 92 far 2 85 3 - 5.0-11.2 HE21 GLN 101 - HB3 PHE 392 far 0 85 0 - 6.3-19.5 HE21 GLN 64 - HB3 PHE 92 far 0 96 0 - 7.4-13.2 HE21 GLN 59 - HB3 PHE 92 far 0 78 0 - 7.8-11.8 HE21 GLN 64 - HB3 PHE 392 far 0 96 0 - 8.3-16.7 H ALA 95 - HB3 PHE 47 far 0 38 0 - 9.3-12.8 H GLY 57 - HB3 PHE 92 far 0 73 0 - 9.8-13.6 HE21 GLN 64 - HB3 PHE 347 far 0 60 0 - 9.8-22.8 Violated in 0 structures by 0.00 A. Peak 3246 from c13no.peaks (8.14, 3.05, 39.89 ppm; 4.50 A): 2 out of 9 assignments used, quality = 0.97: H LEU 93 + HB3 PHE 92 OK 97 97 100 100 1.7-4.0 444/1.8=93, 4.6=91...(14) H LEU 62 + HB3 PHE 92 OK 21 71 33 91 2.5-8.6 ~1852=34, 4.3/8212=32...(11) H GLN 64 - HB3 PHE 92 far 0 90 0 - 5.5-11.3 HE1 HIS 51 - HB3 PHE 392 far 0 95 0 - 6.3-20.8 H LEU 62 - HB3 PHE 392 far 0 71 0 - 6.5-13.8 HE1 HIS 51 - HB3 PHE 347 far 0 58 0 - 7.8-29.7 H GLN 64 - HB3 PHE 347 far 0 54 0 - 8.0-21.5 H GLN 64 - HB3 PHE 392 far 0 90 0 - 8.6-14.7 H LEU 93 - HB3 PHE 392 far 0 97 0 - 8.9-15.2 Violated in 0 structures by 0.00 A. Peak 3247 from c13no.peaks (9.16, 3.05, 39.89 ppm; 4.05 A): 1 out of 3 assignments used, quality = 0.98: H PHE 92 + HB3 PHE 92 OK 98 99 100 100 2.5-3.0 4.1=100 H PHE 92 - HB3 PHE 47 far 0 63 0 - 8.2-9.9 H PHE 92 - HB3 PHE 392 far 0 99 0 - 9.0-14.5 Violated in 0 structures by 0.00 A. Peak 3248 from c13no.peaks (6.92, 3.10, 39.89 ppm; 4.43 A): 1 out of 6 assignments used, quality = 0.99: QD PHE 92 + HB2 PHE 92 OK 99 99 100 100 2.3-2.8 2.5=100 HE22 GLN 59 - HB2 PHE 392 far 5 96 5 - 4.4-16.1 H LEU 96 - HB2 PHE 392 far 0 98 0 - 5.2-16.6 H LEU 96 - HB2 PHE 92 far 0 98 0 - 5.4-8.7 HE22 GLN 59 - HB2 PHE 92 far 0 96 0 - 7.0-10.4 QD PHE 92 - HB2 PHE 392 far 0 99 0 - 7.6-11.1 Violated in 0 structures by 0.00 A. Peak 3249 from c13no.peaks (8.14, 3.10, 39.89 ppm; 4.41 A): 2 out of 7 assignments used, quality = 0.97: H LEU 93 + HB2 PHE 92 OK 97 97 100 100 1.8-3.5 444=95, 440/2.5=75...(13) H LEU 62 + HB2 PHE 92 OK 25 71 38 94 3.2-7.3 4.3/3238=43, ~1852=33...(10) HE1 HIS 51 - HB2 PHE 392 far 0 95 0 - 5.4-20.5 H GLN 64 - HB2 PHE 92 far 0 90 0 - 6.1-9.7 H LEU 62 - HB2 PHE 392 far 0 71 0 - 7.0-12.4 H LEU 93 - HB2 PHE 392 far 0 97 0 - 8.7-16.6 H GLN 64 - HB2 PHE 392 far 0 90 0 - 9.0-13.5 Violated in 0 structures by 0.00 A. Peak 3250 from c13no.peaks (9.17, 3.10, 39.89 ppm; 4.03 A): 1 out of 2 assignments used, quality = 0.89: H PHE 92 + HB2 PHE 92 OK 89 89 100 100 2.2-2.7 4.1=97, 3247/1.8=72...(11) H PHE 92 - HB2 PHE 392 far 0 89 0 - 8.6-15.5 Violated in 0 structures by 0.00 A. Peak 3251 from c13no.peaks (0.79, 1.37, 41.68 ppm; 3.35 A): 1 out of 4 assignments used, quality = 0.99: QD2 LEU 93 + HB3 LEU 93 OK 99 99 100 100 2.2-3.2 3.1=100 QD1 LEU 89 - HB3 LEU 93 far 4 71 5 - 3.3-9.9 QD1 LEU 89 - HB3 LEU 393 far 0 71 0 - 5.9-20.1 QD2 LEU 93 - HB3 LEU 393 far 0 99 0 - 9.2-18.9 Violated in 0 structures by 0.00 A. Peak 3252 from c13no.peaks (1.38, 0.93, 26.01 ppm; 3.31 A): 2 out of 5 assignments used, quality = 0.97: HB3 LEU 93 + QD1 LEU 93 OK 93 93 100 100 1.9-2.7 3.1=100 QB ALA 115 + QD1 LEU 93 OK 52 78 83 81 1.8-4.3 2.9/3299=27, 3253/2.1=26...(13) HG LEU 62 - QD1 LEU 93 far 0 97 0 - 3.9-10.0 HG LEU 62 - QD1 LEU 393 far 0 97 0 - 5.4-15.0 QB ALA 115 - QD1 LEU 393 far 0 78 0 - 6.2-14.7 Violated in 0 structures by 0.00 A. Peak 3253 from c13no.peaks (1.38, 0.80, 23.98 ppm; 3.13 A): 2 out of 6 assignments used, quality = 0.97: HB3 LEU 93 + QD2 LEU 93 OK 93 93 100 100 2.2-3.2 3.1=98, 2.9/881=48...(8) QB ALA 115 + QD2 LEU 93 OK 56 78 90 80 1.5-3.8 3252/2.1=21...(11) HG LEU 62 - QD2 LEU 93 far 0 97 0 - 3.9-9.3 HG LEU 62 - QD2 LEU 393 far 0 97 0 - 4.9-13.2 QB ALA 115 - QD2 LEU 393 far 0 78 0 - 5.9-14.0 HB3 LEU 93 - QD2 LEU 393 far 0 93 0 - 9.2-18.9 Violated in 0 structures by 0.00 A. Peak 3254 from c13no.peaks (0.94, 1.37, 41.68 ppm; 3.32 A): 1 out of 6 assignments used, quality = 0.99: QD1 LEU 93 + HB3 LEU 93 OK 99 99 100 100 1.9-2.7 3.1=100 QD1 LEU 118 - HB3 LEU 93 far 7 98 8 - 3.1-7.8 QD2 LEU 118 - HB3 LEU 93 far 0 68 0 - 4.7-9.5 HB3 LEU 96 - HB3 LEU 93 far 0 81 0 - 5.1-8.9 QD2 LEU 118 - HB3 LEU 393 far 0 68 0 - 8.2-22.1 QD1 LEU 118 - HB3 LEU 393 far 0 98 0 - 9.9-20.4 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 13 assignments used, quality = 0.99: HB2 LEU 93 + HB3 LEU 93 OK 99 99 100 100 1.8-1.8 1.8=100 HB3 GLN 101 - HB3 LEU 93 far 5 95 5 - 3.3-8.7 HB3 GLU 113 - HB3 LEU 393 far 4 85 5 - 2.9-24.3 HB VAL 104 - HB3 LEU 93 far 3 63 5 - 1.8-8.1 HB3 PRO 112 - HB3 LEU 393 far 3 60 5 - 3.5-18.4 HB3 PRO 112 - HB3 LEU 93 far 0 60 0 - 3.9-10.0 HB3 GLU 81 - HB3 LEU 393 far 0 100 0 - 5.0-28.9 HG LEU 118 - HB3 LEU 93 far 0 100 0 - 5.5-10.4 HB2 LEU 65 - HB3 LEU 93 far 0 98 0 - 7.8-11.8 HB3 ARG 103 - HB3 LEU 93 far 0 81 0 - 8.1-14.0 HG LEU 122 - HB3 LEU 93 far 0 100 0 - 8.2-14.9 HB2 LEU 65 - HB3 LEU 393 far 0 98 0 - 8.8-20.6 HB3 GLU 113 - HB3 LEU 93 far 0 85 0 - 9.3-14.4 Violated in 0 structures by 0.00 A. Peak 3256 from c13no.peaks (1.99, 1.37, 41.68 ppm; 3.34 A): 1 out of 12 assignments used, quality = 1.00: HG LEU 93 + HB3 LEU 93 OK 100 100 100 100 2.2-3.0 3.0=100 HB VAL 104 - HB3 LEU 93 far 3 68 5 - 1.8-8.1 HB2 GLU 81 - HB3 LEU 393 far 2 78 3 - 3.5-29.1 HB2 GLU 113 - HB3 LEU 393 far 0 71 0 - 4.2-24.5 HB2 PRO 109 - HB3 LEU 93 far 0 100 0 - 4.9-9.2 QG PRO 75 - HB3 LEU 393 far 0 100 0 - 6.8-26.9 HB2 ARG 103 - HB3 LEU 93 far 0 100 0 - 7.0-12.8 HB2 GLU 113 - HB3 LEU 93 far 0 71 0 - 8.1-13.5 QB GLN 82 - HB3 LEU 393 far 0 99 0 - 8.7-28.0 HB3 GLU 60 - HB3 LEU 393 far 0 95 0 - 8.9-21.8 HB3 PRO 98 - HB3 LEU 93 far 0 100 0 - 9.4-14.4 QB ARG 70 - HB3 LEU 393 far 0 95 0 - 9.5-23.9 Violated in 0 structures by 0.00 A. Peak 3257 from c13no.peaks (1.37, 1.93, 41.68 ppm; 3.27 A): 1 out of 5 assignments used, quality = 1.00: HB3 LEU 93 + HB2 LEU 93 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 62 - HB2 LEU 93 far 2 73 3 - 3.7-11.6 HG LEU 62 - HB2 LEU 393 far 0 73 0 - 4.1-17.9 HB3 LEU 65 - HB2 LEU 93 far 0 83 0 - 7.8-12.3 HB3 LEU 65 - HB2 LEU 393 far 0 83 0 - 9.7-19.3 Violated in 0 structures by 0.00 A. Peak 3258 from c13no.peaks (0.54, 1.93, 41.68 ppm; 5.24 A increased from 4.93 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + HB2 LEU 93 OK 100 100 100 100 3.9-5.2 3318/3.1=97, 3261/2.9=90...(14) Violated in 0 structures by 0.00 A. Peak 3260 from c13no.peaks (-0.08, 3.75, 57.75 ppm; 5.37 A increased from 4.78 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 96 + HA LEU 93 OK 99 99 100 100 2.7-4.9 2.1/3261=100...(14) QD2 LEU 96 - HA LEU 393 far 0 99 0 - 8.5-12.9 Violated in 0 structures by 0.00 A. Peak 3261 from c13no.peaks (0.54, 3.75, 57.75 ppm; 3.70 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 96 + HA LEU 93 OK 100 100 100 100 1.8-3.0 3332=80, 3318/881=63...(17) QD1 LEU 96 - HA LEU 393 far 0 100 0 - 9.7-14.8 Violated in 0 structures by 0.00 A. Peak 3262 from c13no.peaks (1.37, 2.00, 27.63 ppm; 3.84 A): 1 out of 8 assignments used, quality = 1.00: HB3 LEU 93 + HG LEU 93 OK 100 100 100 100 2.2-3.0 3.0=100 HG LEU 62 - HG LEU 93 far 0 73 0 - 4.6-12.2 HG LEU 62 - HG LEU 393 far 0 73 0 - 5.5-18.2 HB3 LEU 93 - QG PRO 375 far 0 97 0 - 6.8-26.9 HB3 LEU 45 - QG PRO 375 far 0 75 0 - 8.2-29.5 HB3 LEU 65 - HG LEU 93 far 0 83 0 - 8.9-12.9 HB3 LEU 65 - QG PRO 75 far 0 77 0 - 9.5-11.7 Violated in 0 structures by 0.00 A. Peak 3263 from c13no.peaks (0.80, 2.00, 27.63 ppm; 3.23 A): 1 out of 10 assignments used, quality = 1.00: QD2 LEU 93 + HG LEU 93 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 89 - HG LEU 93 far 7 87 8 - 3.2-8.0 QD1 LEU 89 - HG LEU 393 far 0 87 0 - 5.9-20.1 QD1 LEU 45 - QG PRO 375 far 0 73 0 - 6.3-25.6 HG LEU 73 - QG PRO 75 far 0 96 0 - 6.7-8.8 QD1 LEU 89 - QG PRO 375 far 0 82 0 - 7.8-20.3 HG LEU 73 - QG PRO 375 far 0 96 0 - 7.9-22.0 QD2 LEU 93 - QG PRO 375 far 0 97 0 - 8.4-20.4 QD1 LEU 89 - QG PRO 75 far 0 82 0 - 9.9-13.4 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 3 assignments used, quality = 0.00: QD1 LEU 86 - QG PRO 375 far 0 63 0 - 5.0-21.6 QD1 LEU 86 - QG PRO 75 far 0 63 0 - 7.7-10.7 Violated in 20 structures by 1.68 A. Peak 3265 from c13no.peaks (0.54, 2.00, 27.63 ppm; 5.19 A increased from 4.61 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 96 + HG LEU 93 OK 100 100 100 100 3.1-5.2 3318/2.1=100...(9) Violated in 1 structures by 0.00 A. Peak 3266 from c13no.peaks (1.75, 0.80, 23.98 ppm; 4.43 A increased from 3.73 A): 1 out of 13 assignments used, quality = 0.99: HG3 PRO 109 + QD2 LEU 93 OK 99 100 100 99 1.8-4.9 3270/2.1=81, 2.3/3276=77...(10) HB2 LEU 62 - QD2 LEU 93 far 5 100 5 - 4.4-10.2 QD LYS 80 - QD2 LEU 393 far 2 97 3 - 4.7-19.7 HG LEU 89 - QD2 LEU 93 lone 0 83 25 2 3.4-9.6 4.3/364=1 HG3 ARG 103 - QD2 LEU 93 far 0 99 0 - 5.8-9.2 QB LEU 84 - QD2 LEU 393 far 0 100 0 - 6.4-16.2 HB2 LEU 62 - QD2 LEU 393 far 0 100 0 - 6.6-14.4 HB2 ARG 108 - QD2 LEU 93 far 0 96 0 - 6.6-8.6 HG LEU 89 - QD2 LEU 393 far 0 83 0 - 7.4-19.3 HG3 ARG 123 - QD2 LEU 93 far 0 100 0 - 8.7-11.5 QB LEU 84 - QD2 LEU 93 far 0 100 0 - 8.8-12.1 QE MET 83 - QD2 LEU 393 far 0 78 0 - 8.8-19.3 HG3 PRO 109 - QD2 LEU 393 far 0 100 0 - 9.6-19.3 Violated in 1 structures by 0.02 A. Peak 3267 from c13no.peaks (1.93, 0.80, 23.98 ppm; 3.40 A): 1 out of 18 assignments used, quality = 1.00: HB2 LEU 93 + QD2 LEU 93 OK 100 100 100 100 2.3-3.2 3.1=100 HB3 GLN 101 - QD2 LEU 93 poor 19 83 23 - 2.8-6.3 HB3 PRO 112 - QD2 LEU 93 far 14 78 18 - 2.8-9.2 HB3 GLU 113 - QD2 LEU 393 far 10 96 10 - 2.0-17.8 HG LEU 118 - QD2 LEU 93 far 2 100 3 - 3.5-6.9 HB3 GLU 81 - QD2 LEU 393 far 2 98 3 - 3.8-22.2 HB3 PRO 112 - QD2 LEU 393 far 0 78 0 - 5.2-14.8 HG LEU 122 - QD2 LEU 93 far 0 100 0 - 6.4-10.2 HB3 ARG 103 - QD2 LEU 93 far 0 93 0 - 6.5-8.7 HB3 GLU 113 - QD2 LEU 93 far 0 96 0 - 6.8-11.4 HB2 LEU 65 - QD2 LEU 93 far 0 90 0 - 7.9-10.4 HG LEU 118 - QD2 LEU 393 far 0 100 0 - 8.2-17.6 HB2 LEU 93 - QD2 LEU 393 far 0 100 0 - 8.5-18.7 HB3 GLU 125 - QD2 LEU 93 far 0 100 0 - 8.9-15.0 HB3 GLU 81 - QD2 LEU 93 far 0 98 0 - 9.1-17.2 HB2 LEU 65 - QD2 LEU 393 far 0 90 0 - 9.1-16.0 HB3 GLN 101 - QD2 LEU 393 far 0 83 0 - 9.2-20.3 HB3 GLU 125 - QD2 LEU 393 far 0 100 0 - 10.0-23.0 Violated in 0 structures by 0.00 A. Peak 3268 from c13no.peaks (2.00, 0.80, 23.98 ppm; 3.10 A): 1 out of 17 assignments used, quality = 0.98: HG LEU 93 + QD2 LEU 93 OK 98 98 100 100 2.1-2.1 2.1=100 HB2 GLU 113 - QD2 LEU 393 far 5 97 5 - 3.4-17.8 HB2 PRO 109 - QD2 LEU 93 far 5 92 5 - 3.3-6.5 HB2 GLU 81 - QD2 LEU 393 far 2 99 3 - 3.3-22.2 HB2 ARG 103 - QD2 LEU 93 far 0 97 0 - 5.6-7.8 HB3 GLU 60 - QD2 LEU 393 far 0 100 0 - 6.1-16.4 HB2 GLU 113 - QD2 LEU 93 far 0 97 0 - 6.1-11.1 HB3 PRO 97 - QD2 LEU 393 far 0 60 0 - 7.4-18.5 QB GLN 82 - QD2 LEU 393 far 0 99 0 - 8.0-20.8 HB3 PRO 98 - QD2 LEU 93 far 0 89 0 - 8.2-11.0 HB3 PRO 97 - QD2 LEU 93 far 0 60 0 - 8.4-10.3 QG PRO 75 - QD2 LEU 393 far 0 85 0 - 8.4-20.4 HB2 PRO 109 - QD2 LEU 393 far 0 92 0 - 8.5-18.4 QB GLU 54 - QD2 LEU 393 far 0 96 0 - 8.8-15.1 HB2 GLU 81 - QD2 LEU 93 far 0 99 0 - 9.1-16.0 QB GLU 54 - QD2 LEU 93 far 0 96 0 - 9.2-12.1 HB3 PRO 98 - QD2 LEU 393 far 0 89 0 - 9.3-22.9 Violated in 0 structures by 0.00 A. Peak 3269 from c13no.peaks (2.37, 0.80, 23.98 ppm; 4.74 A increased from 3.99 A): 2 out of 13 assignments used, quality = 0.98: HG2 GLN 101 + QD2 LEU 93 OK 96 100 100 96 2.0-4.5 3503/3318=72...(10) QG GLN 105 + QD2 LEU 93 OK 58 68 85 100 2.3-5.8 2.3/1231=67, 2.3/1342=65...(9) HB2 PRO 58 - QD2 LEU 93 far 4 85 5 - 4.7-8.0 HG2 GLU 114 - QD2 LEU 93 far 0 90 0 - 5.4-9.7 HG2 GLU 114 - QD2 LEU 393 far 0 90 0 - 6.5-20.0 HG2 GLU 85 - QD2 LEU 393 far 0 90 0 - 7.5-20.6 HG3 GLU 60 - QD2 LEU 393 far 0 83 0 - 8.0-14.6 HB2 PRO 58 - QD2 LEU 393 far 0 85 0 - 8.0-15.7 HB2 PRO 98 - QD2 LEU 93 far 0 71 0 - 8.3-11.0 HB2 PRO 98 - QD2 LEU 393 far 0 71 0 - 8.6-23.4 HG2 GLU 85 - QD2 LEU 93 far 0 90 0 - 8.8-13.3 HG2 GLN 101 - QD2 LEU 393 far 0 100 0 - 9.2-18.6 HG3 GLU 60 - QD2 LEU 93 far 0 83 0 - 9.3-12.9 Violated in 1 structures by 0.00 A. Peak 3270 from c13no.peaks (1.75, 0.93, 26.01 ppm; 4.11 A increased from 3.46 A): 1 out of 16 assignments used, quality = 0.91: HG3 PRO 109 + QD1 LEU 93 OK 91 100 95 96 2.1-3.8 3266/2.1=64, 2.3/3275=48...(8) QD LYS 80 - QD1 LEU 393 far 2 97 3 - 3.5-20.7 HG LEU 89 - QD1 LEU 93 lone 0 83 38 1 1.6-8.7 HB2 LEU 62 - QD1 LEU 93 far 0 100 0 - 5.3-11.9 HB2 ARG 108 - QD1 LEU 93 far 0 96 0 - 5.6-8.2 HG LEU 89 - QD1 LEU 393 far 0 83 0 - 6.4-19.2 QB LEU 84 - QD1 LEU 393 far 0 100 0 - 6.5-17.1 HB2 LEU 62 - QD1 LEU 393 far 0 100 0 - 7.4-16.1 HG3 ARG 103 - QD1 LEU 93 far 0 99 0 - 7.4-10.8 QE MET 83 - QD1 LEU 393 far 0 78 0 - 7.6-20.3 QB LEU 84 - QD1 LEU 93 far 0 100 0 - 8.2-11.4 HG3 ARG 123 - QD1 LEU 393 far 0 100 0 - 9.2-20.8 HB2 LEU 86 - QD1 LEU 93 far 0 95 0 - 9.2-12.0 HG2 ARG 70 - QD1 LEU 393 far 0 99 0 - 9.2-23.6 HG3 PRO 109 - QD1 LEU 393 far 0 100 0 - 9.4-20.1 QD LYS 80 - QD1 LEU 93 far 0 97 0 - 9.8-15.8 Violated in 0 structures by 0.00 A. Peak 3271 from c13no.peaks (1.94, 0.93, 26.01 ppm; 3.05 A): 1 out of 12 assignments used, quality = 0.93: HB2 LEU 93 + QD1 LEU 93 OK 93 95 100 98 1.9-2.7 3.1=91, 4.0/3300=23...(8) HB3 GLU 113 - QD1 LEU 393 far 9 71 13 - 2.9-19.6 HB VAL 104 - QD1 LEU 93 far 8 78 10 - 2.7-5.9 HB3 GLU 81 - QD1 LEU 393 far 2 100 3 - 3.0-23.5 HB3 GLN 101 - QD1 LEU 93 far 2 99 3 - 3.4-7.2 HG LEU 118 - QD1 LEU 93 far 0 98 0 - 4.8-7.8 HB3 GLU 113 - QD1 LEU 93 far 0 71 0 - 7.4-10.7 HB3 ARG 103 - QD1 LEU 93 far 0 65 0 - 7.4-10.3 HB2 LEU 65 - QD1 LEU 93 far 0 100 0 - 8.0-11.7 HB3 GLU 81 - QD1 LEU 93 far 0 100 0 - 8.3-16.2 HG LEU 122 - QD1 LEU 93 far 0 98 0 - 8.3-12.1 HG LEU 118 - QD1 LEU 393 far 0 98 0 - 8.9-19.9 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 16 assignments used, quality = 0.98: HG LEU 93 + QD1 LEU 93 OK 98 98 100 100 2.1-2.1 2.1=100 HB2 GLU 81 - QD1 LEU 393 far 2 99 3 - 1.9-23.5 HB2 GLU 113 - QD1 LEU 393 far 2 97 3 - 1.8-19.5 HB2 PRO 109 - QD1 LEU 93 far 0 92 0 - 4.1-5.8 HB2 GLU 113 - QD1 LEU 93 far 0 97 0 - 6.6-9.9 HB2 ARG 103 - QD1 LEU 93 far 0 97 0 - 6.6-9.4 QB GLN 82 - QD1 LEU 393 far 0 99 0 - 6.9-21.7 QG PRO 75 - QD1 LEU 393 far 0 85 0 - 7.0-21.1 HB3 PRO 97 - QD1 LEU 393 far 0 60 0 - 8.2-21.0 HB2 PRO 109 - QD1 LEU 393 far 0 92 0 - 8.4-20.4 HB3 GLU 60 - QD1 LEU 393 far 0 100 0 - 8.5-18.3 HB2 GLU 81 - QD1 LEU 93 far 0 99 0 - 8.7-15.2 HB3 PRO 98 - QD1 LEU 93 far 0 89 0 - 8.9-11.6 HB3 PRO 97 - QD1 LEU 93 far 0 60 0 - 9.5-12.2 QB ARG 70 - QD1 LEU 393 far 0 65 0 - 9.8-21.3 HB3 PRO 98 - QD1 LEU 393 far 0 89 0 - 9.9-25.0 Violated in 0 structures by 0.00 A. Peak 3273 from c13no.peaks (2.37, 0.93, 26.01 ppm; 4.28 A increased from 3.81 A): 2 out of 10 assignments used, quality = 0.75: QG GLN 105 + QD1 LEU 93 OK 62 68 93 98 3.1-4.8 2.3/1224=55, 2.3/1230=54...(9) HG2 GLN 101 + QD1 LEU 93 OK 33 100 43 79 3.4-7.0 3269/2.1=39, 1174/4.6=24...(8) HG2 GLU 114 - QD1 LEU 393 far 0 90 0 - 5.2-21.7 HG2 GLU 114 - QD1 LEU 93 far 0 90 0 - 5.5-8.7 HB2 PRO 58 - QD1 LEU 93 far 0 85 0 - 5.8-10.3 HG2 GLU 85 - QD1 LEU 393 far 0 90 0 - 5.9-20.9 HG2 GLU 85 - QD1 LEU 93 far 0 90 0 - 7.3-11.2 HB2 PRO 98 - QD1 LEU 93 far 0 71 0 - 8.5-12.0 HB2 PRO 98 - QD1 LEU 393 far 0 71 0 - 9.6-25.7 HB2 PRO 58 - QD1 LEU 393 far 0 85 0 - 9.6-17.6 Violated in 0 structures by 0.00 A. Peak 3274 from c13no.peaks (1.61, 3.75, 57.75 ppm; 4.31 A): 1 out of 6 assignments used, quality = 0.50: QB ALA 95 + HA LEU 93 OK 50 100 53 95 4.2-5.6 1177/3.6=53, ~439=29...(12) HG2 LYS 80 - HA LEU 393 far 2 99 3 - 4.7-27.7 QB ALA 95 - HA LEU 393 far 0 100 0 - 6.3-12.5 QG ARG 66 - HA LEU 393 far 0 73 0 - 6.4-19.0 QG ARG 48 - HA LEU 93 far 0 100 0 - 6.6-12.0 QG ARG 48 - HA LEU 393 far 0 100 0 - 9.9-22.0 Violated in 17 structures by 0.29 A. Peak 3275 from c13no.peaks (3.62, 0.93, 26.01 ppm; 5.10 A increased from 4.08 A): 1 out of 1 assignment used, quality = 0.87: HD3 PRO 109 + QD1 LEU 93 OK 87 87 100 100 2.2-4.2 2.3/3270=92, 3276/2.1=92...(8) Violated in 0 structures by 0.00 A. Peak 3276 from c13no.peaks (3.62, 0.80, 23.98 ppm; 4.15 A): 1 out of 1 assignment used, quality = 0.44: HD3 PRO 109 + QD2 LEU 93 OK 44 71 68 93 2.5-5.1 2.3/3266=63, 3275/2.1=49...(7) Violated in 5 structures by 0.08 A. Peak 3277 from c13no.peaks (4.02, 1.93, 41.68 ppm; 5.50 A increased from 5.10 A): 1 out of 7 assignments used, quality = 0.39: HA PHE 92 + HB2 LEU 93 OK 39 63 68 92 5.5-6.5 3.6/3281=85, 3.0/3236=28...(4) HB3 SER 111 - HB2 LEU 93 far 7 65 10 - 4.8-11.8 HB3 SER 111 - HB2 LEU 393 far 2 65 3 - 6.0-25.0 HA GLU 90 - HB2 LEU 93 lone 1 89 93 1 3.4-6.2 HB3 SER 79 - HB2 LEU 393 far 0 73 0 - 7.4-31.2 HA ILE 100 - HB2 LEU 93 far 0 97 0 - 9.4-11.5 HA PHE 92 - HB2 LEU 393 far 0 63 0 - 9.5-18.0 Violated in 17 structures by 0.22 A. Peak 3278 from c13no.peaks (3.96, 0.80, 23.98 ppm; 3.75 A): 2 out of 16 assignments used, quality = 0.64: HA GLN 105 + QD2 LEU 93 OK 41 93 50 87 2.6-4.7 3279/2.1=36, 3.0/3295=35...(8) HA ALA 115 + QD2 LEU 93 OK 39 76 65 78 2.1-6.0 2.1/3253=31...(7) HA PRO 112 - QD2 LEU 93 poor 20 83 43 56 1.5-7.6 111/3290=24, 108/3289=12...(7) HA LEU 89 - QD2 LEU 93 poor 17 73 23 - 3.7-7.1 HA GLN 91 - QD2 LEU 93 far 2 97 3 - 4.0-6.9 HA PRO 112 - QD2 LEU 393 far 0 83 0 - 4.9-15.1 QA GLY 106 - QD2 LEU 93 far 0 99 0 - 5.5-7.4 HA GLN 59 - QD2 LEU 93 far 0 100 0 - 6.0-9.3 HA GLN 59 - QD2 LEU 393 far 0 100 0 - 6.2-15.5 HA LEU 89 - QD2 LEU 393 far 0 73 0 - 7.2-16.8 HA GLN 82 - QD2 LEU 393 far 0 99 0 - 7.4-21.8 HA ALA 115 - QD2 LEU 393 far 0 76 0 - 7.6-17.2 QA GLY 121 - QD2 LEU 93 far 0 89 0 - 7.7-10.8 QA GLY 127 - QD2 LEU 93 far 0 99 0 - 7.9-18.2 QA GLY 121 - QD2 LEU 393 far 0 89 0 - 9.2-18.4 HA GLN 91 - QD2 LEU 393 far 0 97 0 - 9.4-18.6 Violated in 1 structures by 0.00 A. Peak 3279 from c13no.peaks (3.97, 0.93, 26.01 ppm; 4.50 A increased from 3.79 A): 2 out of 17 assignments used, quality = 0.96: HA GLN 105 + QD1 LEU 93 OK 95 100 100 95 2.1-4.2 3.0/3301=47, 3.4/3273=40...(8) HA PRO 112 + QD1 LEU 93 OK 24 99 35 69 1.6-6.2 3804/3299=42...(5) HA GLN 91 - QD1 LEU 93 far 12 100 13 - 3.6-6.8 QA GLY 106 - QD1 LEU 93 far 6 81 8 - 4.7-7.4 HB3 SER 111 - QD1 LEU 93 far 4 81 5 - 4.1-8.0 HB3 SER 111 - QD1 LEU 393 far 0 81 0 - 5.2-20.6 HA PRO 112 - QD1 LEU 393 far 0 99 0 - 5.5-15.9 HA PHE 92 - QD1 LEU 93 far 0 83 0 - 5.7-7.0 HB3 SER 79 - QD1 LEU 393 far 0 73 0 - 6.5-25.5 HA GLN 82 - QD1 LEU 393 far 0 83 0 - 6.8-22.9 HA GLN 59 - QD1 LEU 93 far 0 89 0 - 7.1-11.0 QA GLY 121 - QD1 LEU 393 far 0 100 0 - 7.3-20.6 HA GLN 59 - QD1 LEU 393 far 0 89 0 - 7.8-17.5 QA GLY 127 - QD1 LEU 93 far 0 100 0 - 8.9-20.3 QA GLY 121 - QD1 LEU 93 far 0 100 0 - 9.3-12.7 HA GLN 82 - QD1 LEU 93 far 0 83 0 - 9.5-13.8 HD2 PRO 75 - QD1 LEU 393 far 0 65 0 - 9.8-24.8 Violated in 0 structures by 0.00 A. Peak 3280 from c13no.peaks (7.77, 1.93, 41.68 ppm; 4.41 A): 1 out of 7 assignments used, quality = 1.00: H GLY 94 + HB2 LEU 93 OK 100 100 100 100 2.5-3.9 1176=89, 1178/1.8=88...(12) H GLU 90 - HB2 LEU 93 far 2 68 3 - 4.9-8.2 H ALA 117 - HB2 LEU 393 far 0 95 0 - 6.2-22.8 H ALA 117 - HB2 LEU 93 far 0 95 0 - 7.6-10.9 H ALA 61 - HB2 LEU 93 far 0 90 0 - 8.4-14.8 H GLU 90 - HB2 LEU 393 far 0 68 0 - 9.0-22.7 H ALA 61 - HB2 LEU 393 far 0 90 0 - 9.9-17.5 Violated in 0 structures by 0.00 A. Peak 3281 from c13no.peaks (8.13, 1.93, 41.68 ppm; 4.01 A): 1 out of 5 assignments used, quality = 0.99: H LEU 93 + HB2 LEU 93 OK 99 100 100 99 2.1-3.5 4.0=99 H LEU 62 - HB2 LEU 93 far 0 93 0 - 6.3-12.4 H LEU 62 - HB2 LEU 393 far 0 93 0 - 7.8-17.7 HE1 HIS 51 - HB2 LEU 393 far 0 73 0 - 8.3-22.3 H GLN 64 - HB2 LEU 93 far 0 100 0 - 9.7-15.0 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 2.1-3.6 765=98, 3281/1.8=68...(12) H LEU 62 - HB3 LEU 93 far 0 78 0 - 6.8-12.4 H LEU 62 - HB3 LEU 393 far 0 78 0 - 6.9-18.8 HE1 HIS 51 - HB3 LEU 393 far 0 90 0 - 8.2-21.7 Violated in 0 structures by 0.00 A. Peak 3283 from c13no.peaks (7.78, 1.37, 41.68 ppm; 4.30 A): 1 out of 6 assignments used, quality = 0.99: H GLY 94 + HB3 LEU 93 OK 99 99 100 100 2.0-3.7 1178=97, 1176/1.8=87...(9) H ALA 117 - HB3 LEU 393 far 0 81 0 - 7.0-23.6 H ALA 117 - HB3 LEU 93 far 0 81 0 - 7.2-11.4 H ALA 61 - HB3 LEU 93 far 0 99 0 - 8.9-14.2 H ALA 61 - HB3 LEU 393 far 0 99 0 - 9.3-18.5 H ARG 123 - HB3 LEU 93 far 0 76 0 - 9.4-15.8 Violated in 1 structures by 0.00 A. Peak 3284 from c13no.peaks (6.94, 2.00, 27.63 ppm; 5.46 A increased from 4.60 A): 1 out of 7 assignments used, quality = 0.83: QD PHE 92 + HG LEU 93 OK 83 83 100 100 3.5-5.7 ~164=83, 3296/2.1=76...(11) H LEU 96 - HG LEU 93 far 10 100 10 - 5.5-8.0 HE22 GLN 59 - HG LEU 393 far 4 73 5 - 5.8-21.7 QD PHE 92 - HG LEU 393 far 0 83 0 - 6.4-14.8 HE22 GLN 59 - HG LEU 93 far 0 73 0 - 8.2-13.6 H LEU 96 - QG PRO 375 far 0 97 0 - 9.5-25.7 H LEU 96 - HG LEU 393 far 0 100 0 - 9.9-19.9 Violated in 2 structures by 0.02 A. Peak 3285 from c13no.peaks (8.14, 2.00, 27.63 ppm; 4.42 A increased from 3.72 A): 1 out of 6 assignments used, quality = 0.99: H LEU 93 + HG LEU 93 OK 99 99 100 100 2.2-4.6 3294/2.1=79, 765/3.0=76...(11) HE1 HIS 51 - QG PRO 375 far 0 85 0 - 5.6-30.4 H LEU 62 - HG LEU 93 far 0 78 0 - 6.9-12.5 H LEU 62 - HG LEU 393 far 0 78 0 - 8.7-18.5 H LEU 93 - QG PRO 375 far 0 95 0 - 8.7-23.9 HE1 HIS 51 - HG LEU 393 far 0 90 0 - 9.4-21.8 Violated in 2 structures by 0.01 A. Peak 3286 from c13no.peaks (7.80, 1.99, 27.63 ppm; 5.29 A increased from 4.70 A): 2 out of 4 assignments used, quality = 0.95: H VAL 77 + QG PRO 75 OK 81 90 100 89 5.0-5.2 294/4.8=68, 304/2.2=67 H GLY 94 + HG LEU 93 OK 73 73 100 100 2.3-5.3 3.6/389=82, 1180/2.1=72...(9) H GLY 94 - QG PRO 375 far 0 78 0 - 6.9-25.4 H ALA 61 - HG LEU 93 far 0 95 0 - 9.1-14.4 Violated in 0 structures by 0.00 A. Peak 3287 from c13no.peaks (4.10, 0.93, 26.01 ppm; 4.15 A): 0 out of 9 assignments used, quality = 0.00: HA ALA 102 - QD1 LEU 93 far 0 57 0 - 6.0-7.8 HA GLU 114 - QD1 LEU 393 far 0 92 0 - 6.2-21.0 HA GLU 85 - QD1 LEU 93 far 0 60 0 - 6.3-9.8 HA GLU 114 - QD1 LEU 93 far 0 92 0 - 6.5-9.5 HA GLU 85 - QD1 LEU 393 far 0 60 0 - 6.7-18.1 HD2 PRO 58 - QD1 LEU 93 far 0 97 0 - 8.3-12.8 HA ALA 63 - QD1 LEU 93 far 0 100 0 - 8.5-13.9 HD2 PRO 58 - QD1 LEU 393 far 0 97 0 - 8.9-18.3 HA ALA 63 - QD1 LEU 393 far 0 100 0 - 9.8-18.2 Violated in 20 structures by 1.96 A. Peak 3288 from c13no.peaks (4.09, 0.80, 23.98 ppm; 4.50 A): 0 out of 12 assignments used, quality = 0.00: HA LEU 96 - QD2 LEU 93 far 0 83 0 - 5.5-7.4 HA GLU 114 - QD2 LEU 393 far 0 100 0 - 5.5-19.0 HA GLU 114 - QD2 LEU 93 far 0 100 0 - 5.8-9.1 HA GLU 85 - QD2 LEU 393 far 0 95 0 - 6.9-17.8 HD2 PRO 58 - QD2 LEU 93 far 0 100 0 - 7.0-10.2 HA GLU 85 - QD2 LEU 93 far 0 95 0 - 7.1-11.6 HA ALA 63 - QD2 LEU 93 far 0 92 0 - 8.1-12.8 HA ALA 63 - QD2 LEU 393 far 0 92 0 - 8.2-16.7 HA LEU 96 - QD2 LEU 393 far 0 83 0 - 8.6-15.6 HD2 PRO 58 - QD2 LEU 393 far 0 100 0 - 8.8-15.8 HA TYR 52 - QD2 LEU 393 far 0 92 0 - 8.8-13.8 HA TYR 52 - QD2 LEU 93 far 0 92 0 - 8.8-10.7 Violated in 20 structures by 1.16 A. Peak 3289 from c13no.peaks (6.93, 0.80, 23.98 ppm; 4.18 A increased from 3.94 A): 2 out of 6 assignments used, quality = 0.97: QD PHE 92 + QD2 LEU 93 OK 95 96 100 99 2.0-4.1 2.2/3290=66, 148/3318=62...(13) H LEU 96 + QD2 LEU 93 OK 29 100 35 83 4.3-5.9 1188/3318=55...(6) HE22 GLN 59 - QD2 LEU 393 far 5 90 5 - 4.1-16.2 QD PHE 92 - QD2 LEU 393 far 0 96 0 - 5.7-12.4 HE22 GLN 59 - QD2 LEU 93 far 0 90 0 - 5.8-9.8 H LEU 96 - QD2 LEU 393 far 0 100 0 - 6.7-15.6 Violated in 1 structures by 0.01 A. Peak 3290 from c13no.peaks (7.05, 0.80, 23.98 ppm; 4.42 A): 1 out of 6 assignments used, quality = 0.94: QE PHE 92 + QD2 LEU 93 OK 94 100 95 99 2.4-4.1 165/3318=72, 164=60...(13) QE PHE 92 - QD2 LEU 393 far 2 100 3 - 4.8-11.6 HD2 HIS 51 - QD2 LEU 393 far 0 93 0 - 5.2-16.7 QD PHE 50 - QD2 LEU 93 far 0 65 0 - 6.6-9.2 HD2 HIS 51 - QD2 LEU 93 far 0 93 0 - 7.3-12.4 QD PHE 50 - QD2 LEU 393 far 0 65 0 - 7.8-13.7 Violated in 5 structures by 0.14 A. Peak 3291 from c13no.peaks (7.64, 0.80, 23.98 ppm; 5.50 A increased from 5.25 A): 2 out of 11 assignments used, quality = 0.93: H ALA 95 + QD2 LEU 93 OK 76 78 100 97 4.2-5.7 431/1180=70, 439/3294=67...(6) HE21 GLN 101 + QD2 LEU 93 OK 70 92 78 98 1.6-7.2 1201/3318=73...(7) HE21 GLN 59 - QD2 LEU 393 poor 20 87 23 - 4.1-17.1 HE21 GLN 59 - QD2 LEU 93 far 0 87 0 - 6.6-10.8 H ALA 95 - QD2 LEU 393 far 0 78 0 - 7.1-16.0 H LEU 122 - QD2 LEU 93 far 0 98 0 - 7.1-10.2 HE21 GLN 101 - QD2 LEU 393 far 0 92 0 - 7.2-18.8 HE21 GLN 64 - QD2 LEU 393 far 0 90 0 - 7.7-16.4 H GLY 57 - QD2 LEU 393 far 0 83 0 - 9.3-16.4 H GLY 57 - QD2 LEU 93 far 0 83 0 - 9.5-12.1 H PHE 47 - QD2 LEU 93 far 0 93 0 - 9.9-14.2 Violated in 0 structures by 0.00 A. Peak 3292 from c13no.peaks (7.78, 0.80, 23.98 ppm; 4.72 A): 1 out of 7 assignments used, quality = 0.99: H GLY 94 + QD2 LEU 93 OK 99 99 100 100 2.3-4.7 4.6=100 H ALA 117 - QD2 LEU 393 far 0 81 0 - 5.4-17.1 H ALA 117 - QD2 LEU 93 far 0 81 0 - 5.4-7.8 H ALA 61 - QD2 LEU 93 far 0 99 0 - 7.0-10.8 H GLY 94 - QD2 LEU 393 far 0 99 0 - 8.0-17.2 H ARG 123 - QD2 LEU 93 far 0 76 0 - 8.1-10.7 H ALA 61 - QD2 LEU 393 far 0 99 0 - 8.8-13.4 Violated in 1 structures by 0.00 A. Peak 3293 from c13no.peaks (7.96, 0.80, 23.98 ppm; 5.29 A increased from 4.70 A): 2 out of 6 assignments used, quality = 0.98: H VAL 104 + QD2 LEU 93 OK 88 99 98 91 3.8-5.5 725/3318=73, 637/3295=68 H ALA 115 + QD2 LEU 93 OK 84 97 88 99 3.5-7.0 3299/2.1=80...(10) H ALA 115 - QD2 LEU 393 far 2 97 3 - 5.5-16.8 H GLY 121 - QD2 LEU 93 far 0 99 0 - 7.0-10.2 H GLY 128 - QD2 LEU 93 far 0 87 0 - 8.5-22.1 H GLY 121 - QD2 LEU 393 far 0 99 0 - 9.5-19.0 Violated in 0 structures by 0.00 A. Peak 3294 from c13no.peaks (8.13, 0.80, 23.98 ppm; 4.03 A): 1 out of 7 assignments used, quality = 1.00: H LEU 93 + QD2 LEU 93 OK 100 100 100 100 1.8-4.1 4.4=74, 3.0/881=74...(14) H LEU 62 - QD2 LEU 93 far 0 93 0 - 5.7-9.2 HE1 HIS 51 - QD2 LEU 393 far 0 73 0 - 6.6-17.9 H LEU 62 - QD2 LEU 393 far 0 93 0 - 7.4-13.4 H GLN 64 - QD2 LEU 93 far 0 100 0 - 8.9-11.9 H GLN 64 - QD2 LEU 393 far 0 100 0 - 9.0-14.5 H LEU 93 - QD2 LEU 393 far 0 100 0 - 9.5-17.0 Violated in 5 structures by 0.03 A. Peak 3295 from c13no.peaks (8.57, 0.80, 23.98 ppm; 5.11 A increased from 4.81 A): 1 out of 4 assignments used, quality = 0.97: H GLN 105 + QD2 LEU 93 OK 97 98 100 98 2.9-5.1 3359/3318=60...(8) H GLU 60 - QD2 LEU 393 far 0 97 0 - 6.8-15.5 H GLU 60 - QD2 LEU 93 far 0 97 0 - 8.0-11.1 H SER 79 - QD2 LEU 393 far 0 68 0 - 10.0-25.2 Violated in 0 structures by 0.00 A. Peak 3296 from c13no.peaks (6.93, 0.93, 26.01 ppm; 5.47 A increased from 4.86 A): 1 out of 6 assignments used, quality = 0.96: QD PHE 92 + QD1 LEU 93 OK 96 96 100 100 2.6-5.7 ~164=84, 3284/2.1=76...(13) H LEU 96 - QD1 LEU 93 far 5 100 5 - 5.5-7.7 HE22 GLN 59 - QD1 LEU 393 far 5 90 5 - 6.0-18.3 QD PHE 92 - QD1 LEU 393 far 0 96 0 - 6.6-13.1 HE22 GLN 59 - QD1 LEU 93 far 0 90 0 - 7.7-12.3 H LEU 96 - QD1 LEU 393 far 0 100 0 - 9.2-17.4 Violated in 6 structures by 0.03 A. Peak 3297 from c13no.peaks (7.25, 0.93, 26.01 ppm; 5.24 A): 1 out of 2 assignments used, quality = 0.99: HE21 GLN 105 + QD1 LEU 93 OK 99 99 100 100 3.3-4.7 1224=88, 1342/2.1=86...(9) QD PHE 47 - QD1 LEU 93 far 0 99 0 - 8.0-10.5 Violated in 0 structures by 0.00 A. Peak 3298 from c13no.peaks (7.78, 0.93, 26.01 ppm; 5.19 A increased from 4.62 A): 1 out of 5 assignments used, quality = 0.99: H GLY 94 + QD1 LEU 93 OK 99 99 100 100 3.5-5.0 4.6=100 H ALA 117 - QD1 LEU 93 far 0 81 0 - 6.4-9.3 H ALA 117 - QD1 LEU 393 far 0 81 0 - 6.9-19.3 H ALA 61 - QD1 LEU 93 far 0 99 0 - 8.5-12.8 H ARG 123 - QD1 LEU 93 far 0 76 0 - 9.1-13.1 Violated in 0 structures by 0.00 A. Peak 3299 from c13no.peaks (7.95, 0.93, 26.01 ppm; 5.03 A): 1 out of 6 assignments used, quality = 0.26: H ALA 115 + QD1 LEU 93 OK 26 100 28 94 3.5-6.8 3698/3270=40...(10) H VAL 104 - QD1 LEU 93 far 14 90 15 - 4.9-7.0 H ALA 115 - QD1 LEU 393 far 0 100 0 - 5.8-18.7 H GLY 121 - QD1 LEU 393 far 0 90 0 - 7.7-21.5 H GLY 121 - QD1 LEU 93 far 0 90 0 - 8.8-12.4 H GLY 128 - QD1 LEU 93 far 0 97 0 - 9.5-24.3 Violated in 20 structures by 1.19 A. Peak 3300 from c13no.peaks (8.13, 0.93, 26.01 ppm; 4.43 A increased from 4.17 A): 1 out of 5 assignments used, quality = 1.00: H LEU 93 + QD1 LEU 93 OK 100 100 100 100 2.7-4.4 4.4=99, 3294/2.1=82...(13) H LEU 62 - QD1 LEU 93 far 0 93 0 - 6.9-11.1 H LEU 62 - QD1 LEU 393 far 0 93 0 - 8.5-15.2 HE1 HIS 51 - QD1 LEU 393 far 0 73 0 - 8.6-19.9 H GLN 64 - QD1 LEU 93 far 0 100 0 - 9.7-13.4 Violated in 0 structures by 0.00 A. Peak 3301 from c13no.peaks (8.55, 0.93, 26.01 ppm; 5.50 A increased from 5.09 A): 1 out of 4 assignments used, quality = 0.70: H GLN 105 + QD1 LEU 93 OK 70 71 100 99 3.6-5.5 3295/2.1=69, 3.0/3279=69...(7) H SER 79 - QD1 LEU 393 far 0 97 0 - 8.1-26.0 H GLU 60 - QD1 LEU 393 far 0 68 0 - 8.9-17.6 H GLU 60 - QD1 LEU 93 far 0 68 0 - 9.8-13.4 Violated in 0 structures by 0.00 A. Peak 3302 from c13no.peaks (6.72, 3.76, 46.54 ppm; 4.51 A): 1 out of 2 assignments used, quality = 0.96: HE22 GLN 101 + HA2 GLY 94 OK 96 99 100 96 1.9-4.0 1.7/455=62, 456=55...(10) HE22 GLN 105 - HA2 GLY 94 poor 8 71 48 25 3.0-7.5 521/4.9=24, 521=1 Violated in 0 structures by 0.00 A. Peak 3303 from c13no.peaks (7.63, 3.76, 46.54 ppm; 3.75 A): 2 out of 6 assignments used, quality = 0.98: H ALA 95 + HA2 GLY 94 OK 93 93 100 100 2.9-3.6 3.6=100 HE21 GLN 101 + HA2 GLY 94 OK 75 99 80 94 2.2-4.3 455=64, 1.7/3302=50...(9) HE21 GLN 59 - HA2 GLY 394 far 10 97 10 - 3.8-22.2 H LEU 122 - HA2 GLY 394 far 0 89 0 - 7.2-24.8 H ALA 95 - HA2 GLY 394 far 0 93 0 - 8.3-19.0 H PHE 47 - HA2 GLY 94 far 0 78 0 - 9.7-15.1 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 2.8-2.9 2.9=100 H ALA 117 - HA2 GLY 394 far 4 81 5 - 3.7-24.1 H ALA 61 - HA2 GLY 394 far 0 99 0 - 7.2-18.2 H ALA 61 - HA2 GLY 94 far 0 99 0 - 8.5-14.1 H ARG 123 - HA2 GLY 394 far 0 76 0 - 8.7-23.9 H GLY 94 - HA2 GLY 394 far 0 99 0 - 8.7-21.2 Violated in 0 structures by 0.00 A. Peak 3305 from c13no.peaks (8.14, 3.76, 46.54 ppm; 5.50 A increased from 4.95 A): 1 out of 7 assignments used, quality = 0.98: H LEU 93 + HA2 GLY 94 OK 98 99 100 100 5.3-5.6 422/2.9=98, 439/3.6=75...(7) H LEU 62 - HA2 GLY 394 far 4 78 5 - 5.2-19.1 H LEU 93 - HA2 GLY 394 far 0 99 0 - 6.3-20.9 HE1 HIS 51 - HA2 GLY 394 far 0 90 0 - 7.2-21.4 H LEU 62 - HA2 GLY 94 far 0 78 0 - 9.1-13.2 H GLN 64 - HA2 GLY 394 far 0 95 0 - 9.6-20.0 HE1 HIS 51 - HA2 GLY 94 far 0 90 0 - 9.6-13.7 Violated in 9 structures by 0.02 A. Peak 3306 from c13no.peaks (6.72, 3.79, 46.54 ppm; 4.89 A increased from 4.61 A): 1 out of 2 assignments used, quality = 0.97: HE22 GLN 101 + HA3 GLY 94 OK 97 99 100 98 3.5-5.3 456/1.8=58, ~455=57...(9) HE22 GLN 105 - HA3 GLY 94 poor 16 71 23 - 4.2-8.8 Violated in 2 structures by 0.04 A. Peak 3307 from c13no.peaks (7.63, 3.79, 46.54 ppm; 3.81 A): 2 out of 7 assignments used, quality = 0.95: H ALA 95 + HA3 GLY 94 OK 93 93 100 100 2.7-3.3 3.6=100 HE21 GLN 101 + HA3 GLY 94 OK 23 99 25 94 3.7-5.6 455/1.8=56, 1.7/3306=46...(8) HE21 GLN 59 - HA3 GLY 394 far 2 97 3 - 4.2-21.9 H ALA 95 - HA3 GLY 394 far 0 93 0 - 8.1-18.9 H LEU 122 - HA3 GLY 394 far 0 89 0 - 8.2-25.2 H PHE 47 - HA3 GLY 94 far 0 78 0 - 8.2-13.4 HE21 GLN 64 - HA3 GLY 94 far 0 73 0 - 9.2-17.4 Violated in 0 structures by 0.00 A. Peak 3308 from c13no.peaks (7.79, 3.79, 46.54 ppm; 3.65 A): 1 out of 6 assignments used, quality = 0.93: H GLY 94 + HA3 GLY 94 OK 93 93 100 100 2.3-2.4 2.9=100 H ALA 117 - HA3 GLY 394 far 9 60 15 - 2.6-23.9 H ALA 61 - HA3 GLY 394 far 0 100 0 - 6.8-17.6 H ALA 61 - HA3 GLY 94 far 0 100 0 - 7.7-14.1 H GLY 94 - HA3 GLY 394 far 0 93 0 - 8.8-20.9 H ARG 123 - HA3 GLY 394 far 0 92 0 - 9.7-23.9 Violated in 0 structures by 0.00 A. Peak 3309 from c13no.peaks (8.14, 3.79, 46.54 ppm; 5.50 A increased from 4.90 A): 1 out of 8 assignments used, quality = 0.98: H LEU 93 + HA3 GLY 94 OK 98 99 100 100 5.0-5.4 422/2.9=98, 439/3.6=75...(5) H LEU 62 - HA3 GLY 394 poor 20 78 25 - 4.4-18.6 HE1 HIS 51 - HA3 GLY 394 far 0 90 0 - 6.7-22.0 H LEU 93 - HA3 GLY 394 far 0 99 0 - 6.8-20.2 H LEU 62 - HA3 GLY 94 far 0 78 0 - 8.2-13.0 H GLN 64 - HA3 GLY 394 far 0 95 0 - 8.4-19.1 H GLN 64 - HA3 GLY 94 far 0 95 0 - 9.9-14.9 HE1 HIS 51 - HA3 GLY 94 far 0 90 0 - 9.9-13.8 Violated in 0 structures by 0.00 A. Peak 3310 from c13no.peaks (1.87, 1.61, 20.52 ppm; 4.64 A increased from 3.71 A): 2 out of 13 assignments used, quality = 0.90: HG LEU 96 + QB ALA 95 OK 78 99 80 98 2.5-5.1 1185/3.6=56, 2.1/3311=51...(13) QB ALA 61 + QB ALA 95 OK 55 65 88 95 1.2-4.1 1667/1723=45...(15) HG2 GLN 91 - QB ALA 95 poor 13 63 20 - 1.9-7.2 QB ALA 61 - QB ALA 395 poor 12 65 43 43 1.8-7.8 8146/160=28...(8) QB ARG 66 - QB ALA 395 far 2 100 3 - 3.0-15.3 HG LEU 96 - QB ALA 395 far 0 99 0 - 5.5-10.3 HG2 GLN 91 - QB ALA 395 far 0 63 0 - 6.4-14.8 HB3 PRO 109 - QB ALA 395 far 0 83 0 - 7.1-18.1 QB ARG 66 - QB ALA 95 far 0 100 0 - 7.2-10.3 HB3 PRO 109 - QB ALA 95 far 0 83 0 - 7.6-10.9 HB2 LYS 80 - QB ALA 395 far 0 99 0 - 8.5-22.6 HB2 LEU 122 - QB ALA 95 far 0 87 0 - 8.8-11.9 HB2 LEU 122 - QB ALA 395 far 0 87 0 - 9.6-16.4 Violated in 0 structures by 0.00 A. Peak 3311 from c13no.peaks (-0.07, 1.61, 20.52 ppm; 4.84 A increased from 4.31 A): 2 out of 2 assignments used, quality = 0.95: QD2 LEU 96 + QB ALA 95 OK 92 100 93 100 1.8-4.0 252/246=73, 1189/3.6=64...(18) QD2 LEU 96 + QB ALA 395 OK 34 100 40 85 3.7-8.3 8183/246=68...(5) Violated in 0 structures by 0.00 A. Peak 3312 from c13no.peaks (-0.07, 4.07, 53.19 ppm; 3.81 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 96 + HA LEU 96 OK 99 99 100 100 1.6-3.0 3.8=100 QD2 LEU 96 - HA LEU 396 far 0 99 0 - 5.6-10.0 Violated in 0 structures by 0.00 A. Peak 3313 from c13no.peaks (0.55, 1.87, 25.04 ppm; 3.91 A): 1 out of 2 assignments used, quality = 0.99: QD1 LEU 96 + HG LEU 96 OK 99 99 100 100 2.1-2.1 2.1=100 QD1 LEU 96 - HG LEU 396 far 0 99 0 - 8.6-12.7 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 - 7.5-9.5 Violated in 0 structures by 0.00 A. Peak 3316 from c13no.peaks (2.05, 0.92, 41.54 ppm; 4.57 A): 2 out of 9 assignments used, quality = 1.00: HG3 GLN 101 + HB3 LEU 96 OK 100 100 100 100 1.6-4.2 4090/1.8=82, ~4096=69...(37) HB2 GLN 101 + HB3 LEU 96 OK 22 98 23 100 3.6-6.9 3506/3.1=61, ~4096=52...(34) HB3 PRO 58 - HB3 LEU 96 far 3 65 5 - 4.4-7.6 HB3 PRO 58 - HB3 LEU 396 far 3 65 5 - 5.0-14.0 HB3 PRO 97 - HB3 LEU 96 far 0 95 0 - 5.2-5.9 QB GLU 99 - HB3 LEU 96 far 0 100 0 - 5.9-7.5 HB3 PRO 97 - HB3 LEU 396 far 0 95 0 - 6.6-15.7 HB2 GLU 125 - HB3 LEU 96 far 0 97 0 - 9.2-16.3 HG3 GLN 101 - HB3 LEU 396 far 0 100 0 - 9.6-17.0 Violated in 0 structures by 0.00 A. Peak 3317 from c13no.peaks (0.91, 0.54, 26.34 ppm; 2.85 A): 2 out of 13 assignments used, quality = 1.00: HB3 LEU 96 + QD1 LEU 96 OK 96 100 100 96 2.1-3.2 3.1=76, 1743/2.1=27...(19) QG2 ILE 100 + QD1 LEU 96 OK 90 90 100 100 1.4-3.3 1609=84, 3465/2.1=46...(28) QD1 LEU 118 - QD1 LEU 96 far 7 90 8 - 3.2-5.4 QD1 LEU 93 - QD1 LEU 96 far 0 85 0 - 3.5-5.0 QD2 LEU 118 - QD1 LEU 96 far 0 100 0 - 4.8-7.0 QG1 VAL 88 - QD1 LEU 396 far 0 98 0 - 4.8-12.4 QG1 VAL 88 - QD1 LEU 96 far 0 98 0 - 6.4-8.2 QD2 LEU 118 - QD1 LEU 396 far 0 100 0 - 7.7-15.4 QD1 LEU 118 - QD1 LEU 396 far 0 90 0 - 8.5-14.0 QG2 ILE 100 - QD1 LEU 396 far 0 90 0 - 8.8-11.7 HB3 LEU 96 - QD1 LEU 396 far 0 100 0 - 9.0-13.1 QD2 LEU 86 - QD1 LEU 396 far 0 68 0 - 9.1-18.7 QD1 LEU 93 - QD1 LEU 396 far 0 85 0 - 9.9-14.9 Violated in 2 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 = 0.90: QD2 LEU 93 + QD1 LEU 96 OK 90 100 100 91 1.8-3.0 881/3261=35, 164/165=24...(16) QD1 LEU 89 - QD1 LEU 96 far 0 76 0 - 6.3-10.0 QD1 LEU 89 - QD1 LEU 396 far 0 76 0 - 7.0-15.5 QD2 LEU 93 - QD1 LEU 396 far 0 100 0 - 9.0-13.6 Violated in 1 structures by 0.00 A. Peak 3319 from c13no.peaks (1.09, 0.54, 26.34 ppm; 3.34 A): 1 out of 4 assignments used, quality = 1.00: QG1 VAL 119 + QD1 LEU 96 OK 100 100 100 100 1.6-3.0 3951=99, 3949/2.1=67...(16) QG2 VAL 88 - QD1 LEU 396 far 0 78 0 - 5.4-14.1 QG1 VAL 119 - QD1 LEU 396 far 0 100 0 - 6.8-11.5 QG2 VAL 88 - QD1 LEU 96 far 0 78 0 - 7.9-10.1 Violated in 0 structures by 0.00 A. Peak 3320 from c13no.peaks (1.40, 0.54, 26.34 ppm; 4.36 A increased from 4.10 A): 2 out of 5 assignments used, quality = 0.98: QB ALA 115 + QD1 LEU 96 OK 97 98 100 99 2.2-4.8 1679=74, 1687/148=60...(11) HB3 LEU 93 + QD1 LEU 96 OK 36 65 55 100 2.9-5.1 3.1/3318=82, 2.9/3261=75...(12) HG LEU 62 - QD1 LEU 96 poor 12 100 23 54 4.0-8.8 2298/148=29, 180/165=25 HG LEU 62 - QD1 LEU 396 far 0 100 0 - 5.7-13.1 QB ALA 115 - QD1 LEU 396 far 0 98 0 - 7.1-12.8 Violated in 0 structures by 0.00 A. Peak 3321 from c13no.peaks (1.55, 0.54, 26.34 ppm; 3.53 A): 1 out of 9 assignments used, quality = 1.00: HB2 LEU 96 + QD1 LEU 96 OK 100 100 100 100 1.9-2.5 3.1=100 HG12 ILE 100 - QD1 LEU 96 far 3 63 5 - 4.0-5.2 QB ALA 117 - QD1 LEU 396 far 0 65 0 - 4.4-15.3 QB ALA 63 - QD1 LEU 396 far 0 100 0 - 6.0-13.9 QB ALA 117 - QD1 LEU 96 far 0 65 0 - 6.0-7.5 HB3 LEU 122 - QD1 LEU 96 far 0 83 0 - 6.3-8.6 QB ALA 63 - QD1 LEU 96 far 0 100 0 - 6.9-10.8 QG ARG 108 - QD1 LEU 96 far 0 81 0 - 8.1-10.3 HB2 LEU 96 - QD1 LEU 396 far 0 100 0 - 8.5-13.8 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 96 far 5 92 5 - 3.2-6.6 HB3 PRO 109 - QD1 LEU 96 far 0 99 0 - 4.7-8.2 HB2 LEU 122 - QD1 LEU 96 far 0 57 0 - 5.1-7.6 QB ALA 61 - QD1 LEU 396 far 0 92 0 - 6.9-9.3 QB ARG 66 - QD1 LEU 396 far 0 89 0 - 7.1-16.4 HG LEU 96 - QD1 LEU 396 far 0 100 0 - 8.6-12.7 QB ARG 66 - QD1 LEU 96 far 0 89 0 - 8.8-12.0 HB2 ARG 124 - QD1 LEU 96 far 0 85 0 - 8.9-13.7 HB2 LYS 80 - QD1 LEU 396 far 0 100 0 - 9.5-23.8 HB3 PRO 109 - QD1 LEU 396 far 0 99 0 - 9.7-17.8 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 11 assignments used, quality = 1.00: HG3 GLN 101 + QD1 LEU 96 OK 100 100 100 100 2.0-3.6 1.8/3503=62, 4092=54...(34) HB2 GLN 101 + QD1 LEU 96 OK 56 98 58 100 2.5-4.8 3.0/3331=57, 3506=51...(31) HB3 PRO 58 + QD1 LEU 96 OK 24 65 43 85 2.6-5.2 2139/3951=28...(12) QB GLU 99 - QD1 LEU 96 far 0 100 0 - 5.7-7.5 HB3 PRO 97 - QD1 LEU 96 far 0 95 0 - 5.8-7.2 HB3 PRO 58 - QD1 LEU 396 far 0 65 0 - 6.0-12.5 HB3 PRO 97 - QD1 LEU 396 far 0 95 0 - 6.5-15.3 HG3 GLN 101 - QD1 LEU 396 far 0 100 0 - 8.2-15.0 HB2 GLU 125 - QD1 LEU 96 far 0 97 0 - 8.8-14.7 HB2 GLN 101 - QD1 LEU 396 far 0 98 0 - 8.9-17.1 QB GLU 99 - QD1 LEU 396 far 0 100 0 - 9.6-15.9 Violated in 0 structures by 0.00 A. Peak 3324 from c13no.peaks (2.37, 0.54, 26.34 ppm; 4.17 A): 2 out of 11 assignments used, quality = 1.00: HG2 GLN 101 + QD1 LEU 96 OK 99 99 100 100 1.7-3.8 3503=92, 1.8/4092=65...(34) HB2 PRO 58 + QD1 LEU 96 OK 53 71 78 96 2.0-5.5 2133/3951=35, 156/165=35...(15) QG GLU 99 - QD1 LEU 96 far 0 57 0 - 5.4-6.9 HG3 GLU 60 - QD1 LEU 396 far 0 93 0 - 6.6-13.9 HG3 GLU 60 - QD1 LEU 96 far 0 93 0 - 7.0-11.1 HB2 PRO 58 - QD1 LEU 396 far 0 71 0 - 7.0-13.5 HG2 GLU 114 - QD1 LEU 96 far 0 78 0 - 7.5-10.2 HG2 GLU 114 - QD1 LEU 396 far 0 78 0 - 8.5-20.0 HG2 GLU 85 - QD1 LEU 396 far 0 78 0 - 8.8-21.6 QG GLU 99 - QD1 LEU 396 far 0 57 0 - 9.2-15.7 HG2 GLN 101 - QD1 LEU 396 far 0 99 0 - 9.3-15.8 Violated in 0 structures by 0.00 A. Peak 3325 from c13no.peaks (3.23, 0.54, 26.34 ppm; 5.08 A increased from 4.78 A): 1 out of 6 assignments used, quality = 1.00: HD3 PRO 97 + QD1 LEU 96 OK 100 100 100 100 3.1-5.1 4.8=100 QD ARG 103 - QD1 LEU 96 far 5 97 5 - 5.4-7.8 HB2 PHE 50 - QD1 LEU 96 far 0 68 0 - 6.2-10.6 HD3 PRO 97 - QD1 LEU 396 far 0 100 0 - 8.5-13.5 QD ARG 124 - QD1 LEU 96 far 0 96 0 - 8.8-12.6 HB2 PHE 50 - QD1 LEU 396 far 0 68 0 - 9.5-15.4 Violated in 6 structures by 0.06 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 2.4-3.2 3.1=100 HG12 ILE 100 + QD2 LEU 96 OK 38 63 60 100 2.9-5.2 2.1/3472=78, 3.2/3465=64...(21) QB ALA 117 - QD2 LEU 396 far 5 65 8 - 3.8-13.4 QB ALA 63 - QD2 LEU 396 far 0 100 0 - 5.3-12.4 QB ALA 117 - QD2 LEU 96 far 0 65 0 - 5.7-7.4 HB3 LEU 122 - QD2 LEU 96 far 0 83 0 - 6.5-9.3 QB ALA 63 - QD2 LEU 96 far 0 100 0 - 6.8-9.5 HB2 LEU 96 - QD2 LEU 396 far 0 100 0 - 7.1-11.4 HG12 ILE 100 - QD2 LEU 396 far 0 63 0 - 8.9-12.3 QG ARG 108 - QD2 LEU 96 far 0 81 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 3327 from c13no.peaks (3.23, -0.07, 21.49 ppm; 3.99 A): 1 out of 6 assignments used, quality = 1.00: HD3 PRO 97 + QD2 LEU 96 OK 100 100 100 100 1.1-4.0 3414=89, 1.8/3413=64...(21) QD ARG 103 - QD2 LEU 96 far 0 97 0 - 6.0-8.8 HD3 PRO 97 - QD2 LEU 396 far 0 100 0 - 6.4-11.1 HB2 PHE 50 - QD2 LEU 96 far 0 68 0 - 7.1-9.4 QD ARG 124 - QD2 LEU 96 far 0 96 0 - 7.8-12.0 HB2 PHE 50 - QD2 LEU 396 far 0 68 0 - 8.6-13.1 Violated in 6 structures by 0.04 A. Peak 3328 from c13no.peaks (1.56, 1.87, 25.04 ppm; 4.39 A): 2 out of 6 assignments used, quality = 0.96: 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 33 83 40 100 4.0-6.9 ~3472=60, ~1609=48...(16) HB3 LEU 122 - HG LEU 96 far 0 96 0 - 6.6-11.1 QB ALA 63 - HG LEU 396 far 0 99 0 - 7.3-15.3 QB ALA 63 - HG LEU 96 far 0 99 0 - 8.4-12.1 HB2 LEU 96 - HG LEU 396 far 0 95 0 - 9.0-15.3 Violated in 0 structures by 0.00 A. Peak 3329 from c13no.peaks (0.92, 1.87, 25.04 ppm; 4.30 A): 2 out of 11 assignments used, quality = 1.00: HB3 LEU 96 + HG LEU 96 OK 100 100 100 100 2.2-3.0 3.0=100 QG2 ILE 100 + HG LEU 96 OK 73 73 100 100 1.7-3.9 1609/2.1=71, 3465/2.1=68...(17) QD1 LEU 118 - HG LEU 96 far 10 99 10 - 4.5-8.0 QG1 VAL 88 - HG LEU 396 far 2 89 3 - 4.1-14.4 QD1 LEU 93 - HG LEU 96 far 0 97 0 - 5.2-7.4 QD2 LEU 118 - HG LEU 96 far 0 98 0 - 6.3-9.3 QG1 VAL 88 - HG LEU 96 far 0 89 0 - 7.2-10.8 QD2 LEU 118 - HG LEU 396 far 0 98 0 - 8.2-18.0 QD1 LEU 118 - HG LEU 396 far 0 99 0 - 8.3-16.6 QG2 ILE 100 - HG LEU 396 far 0 73 0 - 8.8-12.9 HB3 LEU 96 - HG LEU 396 far 0 100 0 - 9.3-15.0 Violated in 0 structures by 0.00 A. Peak 3330 from c13no.peaks (3.76, 1.87, 25.04 ppm; 5.33 A increased from 4.26 A): 2 out of 8 assignments used, quality = 0.98: HA LEU 93 + HG LEU 96 OK 98 98 100 100 3.0-5.3 3261/2.1=97, 3260/2.1=75...(13) HA2 GLY 94 + HG LEU 96 OK 21 100 23 92 4.2-7.1 ~1181=48, 3340/3.0=42...(8) HA3 GLY 94 - HG LEU 96 far 10 65 15 - 5.2-8.2 HA LEU 62 - HG LEU 396 far 0 83 0 - 6.5-15.4 HA LEU 62 - HG LEU 96 far 0 83 0 - 7.1-11.5 HA3 GLY 94 - HG LEU 396 far 0 65 0 - 8.1-17.7 HA2 GLY 94 - HG LEU 396 far 0 100 0 - 8.1-17.7 HA LEU 93 - HG LEU 396 far 0 98 0 - 9.9-16.6 Violated in 0 structures by 0.00 A. Peak 3331 from c13no.peaks (3.56, 0.54, 26.34 ppm; 3.66 A): 1 out of 1 assignment used, quality = 1.00: HA GLN 101 + QD1 LEU 96 OK 100 100 100 100 1.8-2.8 3500=90, 3509/3.1=46...(29) Violated in 0 structures by 0.00 A. Peak 3332 from c13no.peaks (3.75, 0.54, 26.34 ppm; 3.38 A): 2 out of 8 assignments used, quality = 0.99: HA LEU 93 + QD1 LEU 96 OK 99 100 100 99 1.8-3.0 3261=76, 881/3318=53...(16) HA2 GLY 94 + QD1 LEU 96 OK 25 100 33 77 3.0-5.9 4.9/3261=27, 2.9/1181=23...(9) HA LEU 62 - QD1 LEU 396 far 0 65 0 - 6.5-13.2 HA LEU 62 - QD1 LEU 96 far 0 65 0 - 6.8-9.0 HA2 GLY 94 - QD1 LEU 396 far 0 100 0 - 7.1-16.1 HA LEU 84 - QD1 LEU 396 far 0 98 0 - 9.6-19.8 HA LEU 93 - QD1 LEU 396 far 0 100 0 - 9.7-14.8 HD3 PRO 126 - QD1 LEU 96 far 0 78 0 - 9.9-15.3 Violated in 0 structures by 0.00 A. Peak 3333 from c13no.peaks (2.37, 0.92, 41.54 ppm; 5.47 A increased from 5.15 A): 2 out of 8 assignments used, quality = 1.00: HG2 GLN 101 + HB3 LEU 96 OK 99 99 100 100 2.0-5.5 4096/1.8=99, 3503/3.1=89...(37) HB2 PRO 58 + HB3 LEU 96 OK 47 71 78 85 2.9-8.1 ~8178=42, ~1747=35...(10) QG GLU 99 - HB3 LEU 96 lone 0 57 50 1 4.8-6.6 HB2 PRO 58 - HB3 LEU 396 far 0 71 0 - 6.3-15.4 HG3 GLU 60 - HB3 LEU 96 far 0 93 0 - 7.0-14.7 HG3 GLU 60 - HB3 LEU 396 far 0 93 0 - 7.7-16.3 QG GLU 99 - HB3 LEU 396 far 0 57 0 - 9.6-16.7 HG2 GLU 114 - HB3 LEU 396 far 0 78 0 - 10.0-24.3 Violated in 0 structures by 0.00 A. Peak 3334 from c13no.peaks (3.23, 0.92, 41.54 ppm; 5.18 A): 1 out of 5 assignments used, quality = 1.00: HD3 PRO 97 + HB3 LEU 96 OK 100 100 100 100 1.8-3.3 4.8=100 QD ARG 103 - HB3 LEU 96 far 0 97 0 - 6.1-9.6 QD ARG 124 - HB3 LEU 96 far 0 96 0 - 8.8-14.3 HD3 PRO 97 - HB3 LEU 396 far 0 100 0 - 8.8-14.0 HB2 PHE 50 - HB3 LEU 96 far 0 68 0 - 8.9-12.9 Violated in 0 structures by 0.00 A. Peak 3335 from c13no.peaks (3.57, 0.92, 41.54 ppm; 5.47 A increased from 5.15 A): 1 out of 2 assignments used, quality = 0.98: HA GLN 101 + HB3 LEU 96 OK 98 98 100 100 3.0-5.6 3509/1.8=97, 3331/3.1=91...(28) HD3 PRO 109 - HB3 LEU 96 far 0 60 0 - 9.4-12.1 Violated in 2 structures by 0.02 A. Peak 3336 from c13no.peaks (3.79, 0.92, 41.54 ppm; 4.91 A): 1 out of 14 assignments used, quality = 0.68: HD2 PRO 97 + HB3 LEU 96 OK 68 68 100 100 1.5-4.1 4.8=100 HD3 PRO 58 - HB3 LEU 396 far 11 76 15 - 3.4-16.2 HD3 PRO 58 - HB3 LEU 96 far 6 76 8 - 5.0-11.5 HA LEU 62 - HB3 LEU 396 far 2 97 3 - 4.7-17.7 HA GLU 113 - HB3 LEU 396 lone 2 99 23 10 4.4-18.9 3340/1.8=4, 3845=2...(4) HA3 GLY 94 - HB3 LEU 96 far 0 100 0 - 5.9-8.5 HA VAL 104 - HB3 LEU 96 far 0 100 0 - 7.1-9.2 HA LEU 62 - HB3 LEU 96 far 0 97 0 - 7.1-12.6 HD2 PRO 97 - HB3 LEU 396 far 0 68 0 - 7.4-13.2 HD3 PRO 112 - HB3 LEU 96 far 0 93 0 - 7.4-15.6 HD3 PRO 112 - HB3 LEU 396 far 0 93 0 - 7.7-21.5 HA GLU 113 - HB3 LEU 96 far 0 99 0 - 8.2-13.4 HA ARG 66 - HB3 LEU 396 far 0 99 0 - 8.7-22.4 HA3 GLY 94 - HB3 LEU 396 far 0 100 0 - 9.9-18.6 Violated in 0 structures by 0.00 A. Peak 3337 from c13no.peaks (2.37, 1.54, 41.54 ppm; 4.62 A): 1 out of 8 assignments used, quality = 0.99: HG2 GLN 101 + HB2 LEU 96 OK 99 99 100 100 1.3-4.0 3503/3.1=73, 1.8/4090=72...(36) HB2 PRO 58 - HB2 LEU 96 far 12 71 18 - 4.2-8.5 QG GLU 99 - HB2 LEU 96 far 3 57 5 - 4.9-7.4 HB2 PRO 58 - HB2 LEU 396 far 0 71 0 - 6.2-16.8 HG3 GLU 60 - HB2 LEU 96 far 0 93 0 - 8.4-14.4 HG3 GLU 60 - HB2 LEU 396 far 0 93 0 - 8.8-17.2 HG2 GLU 114 - HB2 LEU 396 far 0 78 0 - 8.8-25.5 HG2 GLU 85 - HB2 LEU 396 far 0 78 0 - 9.3-28.0 Violated in 0 structures by 0.00 A. Peak 3338 from c13no.peaks (3.23, 1.54, 41.54 ppm; 5.02 A): 1 out of 3 assignments used, quality = 0.97: HD3 PRO 97 + HB2 LEU 96 OK 97 97 100 100 2.2-4.1 4.8=100 QD ARG 103 - HB2 LEU 96 far 0 85 0 - 6.4-10.0 QD ARG 124 - HB2 LEU 96 far 0 100 0 - 9.1-15.4 Violated in 0 structures by 0.00 A. Peak 3339 from c13no.peaks (3.57, 1.54, 41.54 ppm; 4.80 A): 1 out of 2 assignments used, quality = 0.98: HA GLN 101 + HB2 LEU 96 OK 98 98 100 100 3.1-4.2 3509=97, 3331/3.1=80...(28) HD3 PRO 109 - HB2 LEU 96 far 0 60 0 - 8.6-11.2 Violated in 0 structures by 0.00 A. Peak 3340 from c13no.peaks (3.78, 1.54, 41.54 ppm; 4.70 A): 1 out of 12 assignments used, quality = 0.22: HA2 GLY 94 + HB2 LEU 96 OK 22 65 38 88 4.2-6.0 455/1198=40, ~1181=30...(10) HA GLU 113 - HB2 LEU 396 lone 1 93 23 5 3.3-20.0 3336/1.8=2, 866/3363=2 HA3 GLY 94 - HB2 LEU 96 far 0 100 0 - 5.5-7.3 HA LEU 62 - HB2 LEU 396 far 0 100 0 - 5.7-18.0 HD3 PRO 112 - HB2 LEU 96 far 0 78 0 - 6.8-15.3 HA VAL 104 - HB2 LEU 96 far 0 95 0 - 6.9-8.2 HD3 PRO 112 - HB2 LEU 396 far 0 78 0 - 7.6-21.6 HA LEU 62 - HB2 LEU 96 far 0 100 0 - 7.6-12.5 HA ARG 66 - HB2 LEU 396 far 0 90 0 - 8.2-22.9 HA LEU 84 - HB2 LEU 396 far 0 81 0 - 9.2-26.1 HA GLU 113 - HB2 LEU 96 far 0 93 0 - 9.2-13.9 HA LYS 80 - HB2 LEU 396 far 0 99 0 - 9.5-29.6 Violated in 18 structures by 0.59 A. Peak 3341 from c13no.peaks (3.80, 4.07, 53.19 ppm; 3.83 A): 1 out of 12 assignments used, quality = 0.85: HD2 PRO 97 + HA LEU 96 OK 85 85 100 100 2.3-2.7 3.8=100 HD3 PRO 58 - HA LEU 396 lone 3 90 23 16 1.2-15.4 2162/3366=4, 8181/931=4...(6) HA LEU 62 - HA LEU 396 far 2 87 3 - 3.5-17.5 HA GLU 113 - HA LEU 396 far 0 100 0 - 4.6-18.7 HD3 PRO 58 - HA LEU 96 far 0 90 0 - 5.2-10.7 HD3 PRO 112 - HA LEU 396 far 0 99 0 - 5.3-20.7 HA3 GLY 94 - HA LEU 96 far 0 97 0 - 6.7-7.8 HD2 PRO 97 - HA LEU 396 far 0 85 0 - 7.4-12.5 HA ARG 66 - HA LEU 396 far 0 100 0 - 8.1-22.6 HA LEU 62 - HA LEU 96 far 0 87 0 - 8.6-11.6 HD3 PRO 112 - HA LEU 96 far 0 99 0 - 8.8-15.7 HA VAL 104 - HA LEU 96 far 0 100 0 - 9.3-11.0 Violated in 0 structures by 0.00 A. Peak 3342 from c13no.peaks (3.23, 4.07, 53.19 ppm; 4.21 A): 1 out of 4 assignments used, quality = 0.97: HD3 PRO 97 + HA LEU 96 OK 97 97 100 100 2.1-2.5 3.8=100 QD ARG 103 - HA LEU 96 far 0 85 0 - 8.2-11.2 HD3 PRO 97 - HA LEU 396 far 0 97 0 - 8.4-13.0 QD ARG 124 - HA LEU 96 far 0 100 0 - 10.0-15.9 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 = 0.79: QB TYR 52 + HA LEU 96 OK 79 87 100 91 1.6-4.7 8179/3.8=64, 3382/3.8=50...(5) QB TYR 52 - HA LEU 396 far 0 87 0 - 6.8-10.1 Violated in 0 structures by 0.00 A. Peak 3344 from c13no.peaks (2.28, 4.07, 53.19 ppm; 4.76 A): 1 out of 13 assignments used, quality = 1.00: HG2 PRO 97 + HA LEU 96 OK 100 100 100 100 4.3-4.8 3408=100, 3411/3.8=47...(9) QG GLU 54 - HA LEU 96 far 6 83 8 - 5.2-8.5 HG2 PRO 58 - HA LEU 96 far 6 76 8 - 4.9-9.2 HG2 PRO 58 - HA LEU 396 lone 3 76 30 13 2.1-15.4 2.3/3345=4, 2.3/3341=4...(4) HB VAL 119 - HA LEU 396 far 2 93 3 - 5.2-14.8 HB VAL 119 - HA LEU 96 lone 0 93 23 1 4.3-7.5 QG GLU 54 - HA LEU 396 far 0 83 0 - 6.8-11.5 HB2 LEU 89 - HA LEU 396 far 0 87 0 - 6.9-22.2 HB2 GLN 64 - HA LEU 96 far 0 100 0 - 7.6-14.8 HG3 GLU 114 - HA LEU 396 far 0 93 0 - 8.3-22.9 HG3 GLU 85 - HA LEU 396 far 0 71 0 - 9.3-26.3 QG GLU 125 - HA LEU 96 far 0 83 0 - 9.5-15.9 HG2 PRO 97 - HA LEU 396 far 0 100 0 - 9.6-14.8 Violated in 4 structures by 0.01 A. Peak 3345 from c13no.peaks (2.06, 4.07, 53.19 ppm; 4.60 A): 2 out of 8 assignments used, quality = 0.98: HG3 GLN 101 + HA LEU 96 OK 95 97 98 100 3.7-4.7 4090/3.0=66, 4092/3.8=56...(20) HB3 PRO 97 + HA LEU 96 OK 52 63 98 85 4.8-5.0 2.3/3408=71, ~3377=16...(6) HB3 PRO 58 - HA LEU 396 lone 7 96 40 18 3.0-13.8 2141/3.8=5, 8254/3366=4...(6) HB3 PRO 58 - HA LEU 96 far 5 96 5 - 5.1-7.7 HB2 GLN 101 - HA LEU 96 far 2 99 3 - 4.0-7.4 QB GLU 99 - HA LEU 96 far 0 89 0 - 6.8-8.4 HB3 PRO 97 - HA LEU 396 far 0 63 0 - 7.0-15.1 HB2 GLU 125 - HA LEU 96 far 0 100 0 - 9.7-18.3 Violated in 0 structures by 0.00 A. Peak 3346 from c13no.peaks (6.54, -0.07, 21.49 ppm; 4.25 A): 1 out of 2 assignments used, quality = 1.00: QE TYR 52 + QD2 LEU 96 OK 100 100 100 100 1.4-3.5 240=100, 2.2/252=82...(22) QE TYR 52 - QD2 LEU 396 far 10 100 10 - 4.1-6.8 Violated in 0 structures by 0.00 A. Peak 3347 from c13no.peaks (6.93, -0.07, 21.49 ppm; 4.20 A increased from 3.53 A): 3 out of 6 assignments used, quality = 1.00: H LEU 96 + QD2 LEU 96 OK 100 100 100 100 1.3-4.0 1189=92, 3.0/931=68...(20) QD PHE 92 + QD2 LEU 96 OK 83 95 88 100 2.5-4.7 148/2.1=75, 2.2/167=73...(18) HE22 GLN 59 + QD2 LEU 396 OK 27 89 40 75 2.0-12.8 ~851=19, ~849=18...(17) HE22 GLN 59 - QD2 LEU 96 far 4 89 5 - 4.5-7.2 QD PHE 92 - QD2 LEU 396 far 2 95 3 - 4.7-9.8 H LEU 96 - QD2 LEU 396 far 0 100 0 - 5.3-10.7 Violated in 0 structures by 0.00 A. Peak 3348 from c13no.peaks (6.85, -0.07, 21.49 ppm; 3.91 A): 0 out of 2 assignments used, quality = 0.00: HE22 GLN 64 - QD2 LEU 396 far 0 73 0 - 5.8-13.3 HE22 GLN 64 - QD2 LEU 96 far 0 73 0 - 7.3-11.1 Violated in 20 structures by 4.75 A. Peak 3349 from c13no.peaks (7.04, -0.07, 21.49 ppm; 4.26 A): 1 out of 6 assignments used, quality = 1.00: QE PHE 92 + QD2 LEU 96 OK 100 100 100 100 1.2-3.2 167=100, 165/2.1=82...(24) QE PHE 92 - QD2 LEU 396 far 5 100 5 - 4.7-9.0 HD2 HIS 51 - QD2 LEU 396 far 5 98 5 - 3.1-11.6 QD PHE 50 - QD2 LEU 96 far 4 78 5 - 4.3-8.5 HD2 HIS 51 - QD2 LEU 96 far 2 98 3 - 4.5-8.3 QD PHE 50 - QD2 LEU 396 far 0 78 0 - 7.0-9.8 Violated in 0 structures by 0.00 A. Peak 3350 from c13no.peaks (7.63, -0.07, 21.49 ppm; 5.50 A increased from 4.89 A): 3 out of 12 assignments used, quality = 1.00: HE21 GLN 101 + QD2 LEU 96 OK 99 99 100 100 2.9-5.7 1202=91, 1201/2.1=90...(31) H ALA 95 + QD2 LEU 96 OK 95 95 100 100 2.8-5.4 1112=94, 1113/2.1=76...(10) HE21 GLN 59 + QD2 LEU 396 OK 42 98 45 96 1.1-13.4 847/2060=47, 851/3.1=43...(15) H GLY 57 - QD2 LEU 96 poor 16 97 23 73 4.3-7.8 400/240=60, 4.8/8181=17...(5) HE21 GLN 59 - QD2 LEU 96 poor 11 98 25 46 5.1-8.1 848/8178=22, 165/3352=17...(4) H GLY 57 - QD2 LEU 396 poor 8 97 23 36 4.0-12.2 400/8329=27, 4.8/8181=7 H LEU 122 - QD2 LEU 96 far 4 87 5 - 5.8-8.6 H ALA 95 - QD2 LEU 396 far 2 95 3 - 6.0-11.7 HE21 GLN 64 - QD2 LEU 396 far 0 71 0 - 6.1-14.5 HE21 GLN 101 - QD2 LEU 396 far 0 99 0 - 6.5-13.2 HE21 GLN 64 - QD2 LEU 96 far 0 71 0 - 6.7-12.0 H LEU 122 - QD2 LEU 396 far 0 87 0 - 8.6-14.2 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 = 0.84: H VAL 119 + QD2 LEU 96 OK 84 99 85 100 3.9-6.1 3969/3949=98, 1315=98...(8) H VAL 119 - QD2 LEU 396 far 0 99 0 - 6.6-13.1 H GLN 91 - QD2 LEU 96 far 0 99 0 - 7.0-10.3 H GLN 91 - QD2 LEU 396 far 0 99 0 - 8.8-15.0 Violated in 3 structures by 0.05 A. Peak 3352 from c13no.peaks (8.49, -0.07, 21.49 ppm; 5.24 A): 3 out of 8 assignments used, quality = 1.00: H GLN 101 + QD2 LEU 96 OK 99 99 100 100 1.6-5.2 1140/2.1=92, 1141=84...(24) H GLN 59 + QD2 LEU 96 OK 62 100 70 89 3.8-6.3 841/1753=61, 3.9/8178=46...(7) H ALA 116 + QD2 LEU 96 OK 39 92 53 81 3.6-6.3 964/167=56, 965/153=35...(4) H GLN 59 - QD2 LEU 396 poor 18 100 50 35 1.6-12.4 165/3350=8, 164/3347=8...(8) H ALA 116 - QD2 LEU 396 far 5 92 5 - 5.7-13.1 H LEU 89 - QD2 LEU 396 far 0 89 0 - 6.6-16.4 H GLN 101 - QD2 LEU 396 far 0 99 0 - 8.4-13.4 H LEU 89 - QD2 LEU 96 far 0 89 0 - 8.6-11.3 Violated in 0 structures by 0.00 A. Peak 3353 from c13no.peaks (6.92, 0.54, 26.34 ppm; 3.93 A increased from 3.70 A): 2 out of 9 assignments used, quality = 1.00: QD PHE 92 + QD1 LEU 96 OK 100 100 100 100 2.0-4.2 148=100, 2.2/165=72...(23) H LEU 96 + QD1 LEU 96 OK 93 96 98 100 1.5-4.5 4.5=65, 1189/2.1=60...(19) HE22 GLN 59 - QD1 LEU 396 far 15 98 15 - 3.2-15.0 HE22 GLN 59 - QD1 LEU 96 far 0 98 0 - 4.7-9.0 HE22 GLN 107 - QD1 LEU 96 far 0 76 0 - 6.2-7.7 H LEU 96 - QD1 LEU 396 far 0 96 0 - 6.7-13.0 QD PHE 92 - QD1 LEU 396 far 0 100 0 - 6.9-11.0 H PHE 50 - QD1 LEU 96 far 0 63 0 - 7.3-11.3 H PHE 50 - QD1 LEU 396 far 0 63 0 - 9.3-16.8 Violated in 0 structures by 0.00 A. Peak 3354 from c13no.peaks (7.04, 0.54, 26.34 ppm; 4.37 A): 1 out of 6 assignments used, quality = 0.97: QE PHE 92 + QD1 LEU 96 OK 97 97 100 100 1.5-3.3 165=96, 2.2/148=82...(26) HD2 HIS 51 - QD1 LEU 396 far 2 100 3 - 4.3-13.8 HD2 HIS 51 - QD1 LEU 96 far 0 100 0 - 5.0-9.3 QD PHE 50 - QD1 LEU 96 far 0 93 0 - 5.2-8.9 QE PHE 92 - QD1 LEU 396 far 0 97 0 - 5.3-10.4 QD PHE 50 - QD1 LEU 396 far 0 93 0 - 8.2-12.0 Violated in 0 structures by 0.00 A. Peak 3355 from c13no.peaks (7.62, 0.54, 26.34 ppm; 4.77 A): 3 out of 9 assignments used, quality = 1.00: HE21 GLN 101 + QD1 LEU 96 OK 100 100 100 100 1.6-4.7 1201=94, 1198/3.1=71...(30) H ALA 95 + QD1 LEU 96 OK 80 100 80 100 2.4-5.3 1112/2.1=59, 1113=55...(14) HE21 GLN 59 + QD1 LEU 396 OK 33 100 40 83 2.5-15.7 851/3.1=35, 849/3.1=34...(10) HE21 GLN 59 - QD1 LEU 96 far 2 100 3 - 5.2-9.2 H LEU 122 - QD1 LEU 96 far 0 68 0 - 5.7-8.4 H GLY 57 - QD1 LEU 396 far 0 100 0 - 6.4-14.5 H GLY 57 - QD1 LEU 96 far 0 100 0 - 6.8-9.7 H ALA 95 - QD1 LEU 396 far 0 100 0 - 7.5-13.8 HE21 GLN 101 - QD1 LEU 396 far 0 100 0 - 7.7-15.7 Violated in 0 structures by 0.00 A. Peak 3356 from c13no.peaks (7.95, 0.54, 26.34 ppm; 4.92 A): 1 out of 6 assignments used, quality = 0.87: H VAL 104 + QD1 LEU 96 OK 87 87 100 100 3.9-4.8 3.2/3591=92, 725=83...(11) H ALA 115 - QD1 LEU 96 far 17 100 18 - 4.9-7.4 H GLY 121 - QD1 LEU 96 far 0 87 0 - 5.8-8.5 H ALA 115 - QD1 LEU 396 far 0 100 0 - 7.1-16.5 H GLY 121 - QD1 LEU 396 far 0 87 0 - 8.5-17.3 H GLY 128 - QD1 LEU 96 far 0 99 0 - 9.7-19.1 Violated in 0 structures by 0.00 A. Peak 3357 from c13no.peaks (8.12, 0.54, 26.34 ppm; 5.02 A): 1 out of 6 assignments used, quality = 0.97: H LEU 93 + QD1 LEU 96 OK 97 97 100 100 3.7-4.9 3.0/3261=89, 768=83...(16) H LEU 62 - QD1 LEU 96 far 2 100 3 - 5.5-8.6 H LEU 62 - QD1 LEU 396 far 0 100 0 - 7.1-13.1 H GLN 64 - QD1 LEU 96 far 0 100 0 - 8.7-11.5 H GLN 64 - QD1 LEU 396 far 0 100 0 - 8.9-14.7 H LEU 93 - QD1 LEU 396 far 0 97 0 - 9.9-15.3 Violated in 3 structures by 0.02 A. Peak 3358 from c13no.peaks (8.49, 0.54, 26.34 ppm; 4.72 A): 2 out of 9 assignments used, quality = 1.00: H GLN 101 + QD1 LEU 96 OK 99 99 100 100 2.4-3.7 1140=99, 2.9/3331=84...(25) H ALA 116 + QD1 LEU 96 OK 43 92 55 86 4.3-6.4 3.6/1679=50, 964/165=48...(5) H GLN 59 - QD1 LEU 396 far 7 100 8 - 4.2-14.7 H GLN 59 - QD1 LEU 96 far 5 100 5 - 4.9-8.0 H ALA 116 - QD1 LEU 396 far 0 92 0 - 5.7-15.1 H LEU 89 - QD1 LEU 396 far 0 89 0 - 7.3-16.9 H LEU 89 - QD1 LEU 96 far 0 89 0 - 8.2-10.2 H GLY 127 - QD1 LEU 96 far 0 100 0 - 9.5-18.1 H GLN 101 - QD1 LEU 396 far 0 99 0 - 9.8-15.7 Violated in 0 structures by 0.00 A. Peak 3359 from c13no.peaks (8.57, 0.54, 26.34 ppm; 5.50 A increased from 5.01 A): 1 out of 3 assignments used, quality = 0.98: H GLN 105 + QD1 LEU 96 OK 98 98 100 100 4.6-5.6 1220=97, 3.5/3591=96...(9) H GLU 60 - QD1 LEU 396 far 10 97 10 - 4.0-14.6 H GLU 60 - QD1 LEU 96 far 0 97 0 - 6.4-10.0 Violated in 1 structures by 0.01 A. Peak 3360 from c13no.peaks (6.92, 1.87, 25.04 ppm; 4.31 A increased from 3.83 A): 3 out of 8 assignments used, quality = 0.99: H LEU 96 + HG LEU 96 OK 95 96 100 100 1.5-3.8 1185=85, 1189/2.1=70...(12) QD PHE 92 + HG LEU 96 OK 62 100 63 100 3.1-6.0 148/2.1=81, 153/2.1=61...(12) HE22 GLN 59 + HG LEU 396 OK 26 98 40 67 3.0-16.5 ~851=21, ~849=20...(10) HE22 GLN 59 - HG LEU 96 far 0 98 0 - 5.1-10.1 QD PHE 92 - HG LEU 396 far 0 100 0 - 6.6-12.7 H LEU 96 - HG LEU 396 far 0 96 0 - 6.9-14.2 HE22 GLN 107 - HG LEU 96 far 0 76 0 - 7.7-10.5 H PHE 50 - HG LEU 96 far 0 63 0 - 8.5-13.2 Violated in 0 structures by 0.00 A. Peak 3361 from c13no.peaks (7.63, 1.87, 25.04 ppm; 5.50 A increased from 4.98 A): 3 out of 11 assignments used, quality = 1.00: HE21 GLN 101 + HG LEU 96 OK 94 99 95 100 2.8-5.9 1201/2.1=89, 1198/3.0=87...(25) H ALA 95 + HG LEU 96 OK 87 95 93 100 3.3-6.1 1113/2.1=76, 1112/2.1=74...(9) HE21 GLN 59 + HG LEU 396 OK 33 98 40 85 1.3-17.2 851/2.9=44, 849/2.9=41...(9) HE21 GLN 59 - HG LEU 96 far 2 98 3 - 5.4-11.0 H LEU 122 - HG LEU 96 far 2 87 3 - 5.9-10.9 H GLY 57 - HG LEU 96 far 0 97 0 - 6.6-10.7 H GLY 57 - HG LEU 396 far 0 97 0 - 7.0-16.5 H ALA 95 - HG LEU 396 far 0 95 0 - 7.6-14.8 HE21 GLN 101 - HG LEU 396 far 0 99 0 - 7.8-17.7 HE21 GLN 64 - HG LEU 396 far 0 71 0 - 8.3-17.4 HE21 GLN 64 - HG LEU 96 far 0 71 0 - 8.8-14.5 Violated in 0 structures by 0.00 A. Peak 3362 from c13no.peaks (6.93, 0.92, 41.54 ppm; 4.38 A): 3 out of 6 assignments used, quality = 1.00: H LEU 96 + HB3 LEU 96 OK 100 100 100 100 2.2-4.0 3.3=100 QD PHE 92 + HB3 LEU 96 OK 26 95 28 99 2.4-7.6 148/3.1=65, 153/3.1=51...(12) HE22 GLN 59 + HB3 LEU 396 OK 22 89 33 77 2.3-17.3 1.7/851=31, ~849=27...(12) QD PHE 92 - HB3 LEU 396 far 0 95 0 - 6.1-14.3 HE22 GLN 59 - HB3 LEU 96 far 0 89 0 - 7.2-11.6 H LEU 96 - HB3 LEU 396 far 0 100 0 - 8.0-14.4 Violated in 0 structures by 0.00 A. Peak 3363 from c13no.peaks (6.93, 1.54, 41.54 ppm; 4.22 A): 3 out of 6 assignments used, quality = 1.00: H LEU 96 + HB2 LEU 96 OK 100 100 100 100 2.2-3.3 3.3=100 QD PHE 92 + HB2 LEU 96 OK 25 95 28 98 2.9-7.4 148/3.1=61, 153/3.1=47...(9) HE22 GLN 59 + HB2 LEU 396 OK 21 89 33 75 1.2-18.6 1.7/849=34, ~851=26...(12) QD PHE 92 - HB2 LEU 396 far 0 95 0 - 6.5-14.4 HE22 GLN 59 - HB2 LEU 96 far 0 89 0 - 8.0-12.2 H LEU 96 - HB2 LEU 396 far 0 100 0 - 9.3-15.4 Violated in 0 structures by 0.00 A. Peak 3364 from c13no.peaks (7.62, 1.54, 41.54 ppm; 5.11 A): 3 out of 8 assignments used, quality = 1.00: HE21 GLN 101 + HB2 LEU 96 OK 100 100 100 100 1.4-3.6 1198=93, 1201/3.1=70...(30) H ALA 95 + HB2 LEU 96 OK 89 100 90 99 3.2-5.8 445/3.3=65, 3.6/3340=65...(9) HE21 GLN 59 + HB2 LEU 396 OK 34 100 38 90 1.5-19.2 851/1.8=48, 849=46...(12) H GLY 57 - HB2 LEU 96 far 0 100 0 - 7.1-12.8 H LEU 122 - HB2 LEU 96 far 0 68 0 - 7.4-11.8 H GLY 57 - HB2 LEU 396 far 0 100 0 - 8.0-16.5 HE21 GLN 59 - HB2 LEU 96 far 0 100 0 - 8.4-12.7 H LEU 122 - HB2 LEU 396 far 0 68 0 - 9.6-20.0 Violated in 0 structures by 0.00 A. Peak 3365 from c13no.peaks (8.51, 1.54, 41.54 ppm; 5.33 A): 1 out of 8 assignments used, quality = 0.98: H GLN 101 + HB2 LEU 96 OK 98 98 100 100 2.4-4.3 2.9/3509=87, 1140/3.1=80...(19) H GLN 59 - HB2 LEU 396 poor 18 90 20 - 4.6-18.2 H ALA 116 - HB2 LEU 396 far 5 100 5 - 5.1-19.3 H LEU 89 - HB2 LEU 396 far 0 100 0 - 6.8-22.3 H ALA 116 - HB2 LEU 96 far 0 100 0 - 7.5-10.2 H GLN 59 - HB2 LEU 96 far 0 90 0 - 7.9-10.6 H GLY 127 - HB2 LEU 96 far 0 90 0 - 9.5-20.4 H LEU 89 - HB2 LEU 96 far 0 100 0 - 9.7-15.0 Violated in 0 structures by 0.00 A. Peak 3366 from c13no.peaks (6.93, 4.07, 53.19 ppm; 4.37 A): 2 out of 6 assignments used, quality = 1.00: H LEU 96 + HA LEU 96 OK 100 100 100 100 2.6-2.9 3.0=100 HE22 GLN 59 + HA LEU 396 OK 23 89 40 65 1.3-16.6 ~851=22, ~849=20...(11) QD PHE 92 - HA LEU 96 poor 19 95 20 - 3.9-7.3 QD PHE 92 - HA LEU 396 far 2 95 3 - 4.2-13.2 HE22 GLN 59 - HA LEU 96 far 0 89 0 - 6.9-11.7 H LEU 96 - HA LEU 396 far 0 100 0 - 8.9-13.6 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 6 assignments used, quality = 0.89: H GLN 101 + HA LEU 96 OK 89 89 100 100 4.7-5.6 468/3.0=72, 3365/3.0=71...(12) H ALA 116 - HA LEU 396 far 12 99 13 - 4.7-18.2 H GLN 59 - HA LEU 396 poor 7 73 40 24 2.1-16.4 164/3366=9, 834/3.8=5...(7) H LEU 89 - HA LEU 396 far 2 99 3 - 5.6-21.2 H GLN 59 - HA LEU 96 far 2 73 3 - 6.1-10.0 H ALA 116 - HA LEU 96 far 0 99 0 - 8.0-11.1 Violated in 1 structures by 0.01 A. Peak 3368 from c13no.peaks (7.78, 4.07, 53.19 ppm; 5.50 A): 0 out of 7 assignments used, quality = 0.00: H ALA 117 - HA LEU 396 far 14 83 18 - 5.3-19.0 H ALA 61 - HA LEU 96 far 12 98 13 - 5.2-10.0 H ALA 61 - HA LEU 396 far 2 98 3 - 6.0-14.1 H GLY 94 - HA LEU 96 far 0 100 0 - 6.2-7.8 H ARG 123 - HA LEU 96 far 0 73 0 - 7.0-11.0 H ALA 117 - HA LEU 96 far 0 83 0 - 9.0-11.8 H ARG 123 - HA LEU 396 far 0 73 0 - 9.3-17.4 Violated in 5 structures by 0.20 A. Peak 3369 from c13no.peaks (8.11, 4.07, 53.19 ppm; 5.50 A): 0 out of 7 assignments used, quality = 0.00: H LEU 62 - HA LEU 396 far 2 97 3 - 5.5-15.5 H LEU 93 - HA LEU 96 far 2 71 3 - 6.0-9.2 H LEU 62 - HA LEU 96 far 0 97 0 - 6.9-10.0 H ALA 102 - HA LEU 96 far 0 65 0 - 7.0-8.4 H LEU 93 - HA LEU 396 far 0 71 0 - 7.9-17.9 H GLN 64 - HA LEU 396 far 0 83 0 - 8.5-17.6 H GLN 64 - HA LEU 96 far 0 83 0 - 8.9-13.6 Violated in 18 structures by 0.67 A. Peak 3370 from c13no.peaks (4.77, 2.58, 31.19 ppm; 3.35 A): 1 out of 2 assignments used, quality = 1.00: HA PRO 97 + HB2 PRO 97 OK 100 100 100 100 2.3-2.7 2.3=100 HA PRO 97 - HB2 PRO 397 far 0 100 0 - 9.0-18.2 Violated in 0 structures by 0.00 A. Peak 3371 from c13no.peaks (2.58, 2.03, 31.19 ppm; 2.94 A): 1 out of 2 assignments used, quality = 1.00: HB2 PRO 97 + HB3 PRO 97 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PRO 97 - HB3 PRO 397 far 0 100 0 - 8.7-17.6 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 6 assignments used, quality = 1.00: HD3 PRO 97 + HB3 PRO 97 OK 100 100 100 100 3.0-3.9 3.0=100 HD3 PRO 97 - HB3 PRO 397 far 0 100 0 - 5.9-14.7 QD ARG 124 - HB3 PRO 97 far 0 97 0 - 6.8-16.3 QD ARG 103 - HB3 PRO 97 far 0 95 0 - 8.5-11.8 QD ARG 103 - HB3 PRO 397 far 0 95 0 - 8.7-19.0 QD ARG 124 - HB3 PRO 397 far 0 97 0 - 9.3-19.0 Violated in 0 structures by 0.00 A. Peak 3374 from c13no.peaks (0.90, 3.24, 50.60 ppm; 3.61 A): 3 out of 12 assignments used, quality = 0.99: HB3 LEU 96 + HD3 PRO 97 OK 89 90 100 99 1.8-3.3 3.1/3327=47, 4.8=44...(20) QG2 ILE 100 + HD3 PRO 97 OK 77 100 78 100 2.5-4.6 3.0/2728=59, 2.1/3378=53...(32) QD1 ILE 100 + HD3 PRO 97 OK 73 73 100 100 1.7-3.1 2728=73, 2731/1.8=43...(28) QG1 VAL 88 - HD3 PRO 397 far 2 100 3 - 3.9-17.4 QD1 ILE 100 - HD3 PRO 397 far 0 73 0 - 6.4-11.5 QD1 LEU 118 - HD3 PRO 97 far 0 63 0 - 7.1-11.2 QG2 ILE 100 - HD3 PRO 397 far 0 100 0 - 7.5-12.5 QD2 LEU 118 - HD3 PRO 397 far 0 97 0 - 7.7-18.5 HB3 LEU 96 - HD3 PRO 397 far 0 90 0 - 8.8-14.0 QD1 LEU 118 - HD3 PRO 397 far 0 63 0 - 9.0-16.9 QD2 LEU 118 - HD3 PRO 97 far 0 97 0 - 9.3-12.6 QG1 VAL 88 - HD3 PRO 97 far 0 100 0 - 9.4-13.0 Violated in 0 structures by 0.00 A. Peak 3375 from c13no.peaks (1.58, 3.82, 50.60 ppm; 5.43 A increased from 4.35 A): 1 out of 6 assignments used, quality = 0.97: HG12 ILE 100 + HD2 PRO 97 OK 97 100 98 100 2.9-5.5 ~2728=88, 2.9/3483=82...(26) QB ALA 63 - HD2 PRO 397 far 0 60 0 - 6.7-17.5 HB3 LEU 122 - HD2 PRO 97 far 0 98 0 - 7.1-11.5 HG12 ILE 100 - HD2 PRO 397 far 0 100 0 - 7.3-14.2 QG ARG 66 - HD2 PRO 397 far 0 95 0 - 8.7-20.5 QB ALA 63 - HD2 PRO 97 far 0 60 0 - 9.9-13.5 Violated in 1 structures by 0.00 A. Peak 3376 from c13no.peaks (0.54, 3.24, 50.60 ppm; 5.23 A increased from 4.92 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 96 + HD3 PRO 97 OK 100 100 100 100 3.1-5.1 4.8=100 QD1 LEU 96 - HD3 PRO 397 far 0 100 0 - 8.5-13.5 Violated in 5 structures by 0.03 A. Peak 3377 from c13no.peaks (1.57, 3.24, 50.60 ppm; 4.34 A): 2 out of 7 assignments used, quality = 0.92: HG12 ILE 100 + HD3 PRO 97 OK 77 99 78 100 1.7-5.6 2.1/2728=91, 2.9/3378=65...(25) HB2 LEU 96 + HD3 PRO 97 OK 65 65 100 100 2.2-4.1 4.8=76, 3.1/3327=66...(17) HB3 LEU 122 - HD3 PRO 97 far 0 100 0 - 5.6-11.1 QB ALA 63 - HD3 PRO 397 far 0 78 0 - 7.4-17.2 HG12 ILE 100 - HD3 PRO 397 far 0 99 0 - 8.8-15.4 QG ARG 66 - HD3 PRO 397 far 0 83 0 - 8.8-20.5 QB ALA 63 - HD3 PRO 97 far 0 78 0 - 9.6-13.2 Violated in 0 structures by 0.00 A. Peak 3378 from c13no.peaks (1.82, 3.24, 50.60 ppm; 4.23 A): 1 out of 10 assignments used, quality = 1.00: HB ILE 100 + HD3 PRO 97 OK 100 100 100 100 1.7-3.8 3459=92, 3.2/2728=72...(26) HG3 PRO 112 - HD3 PRO 397 far 2 100 3 - 2.6-21.4 HG2 ARG 123 - HD3 PRO 97 far 2 100 3 - 4.7-10.7 HB3 GLU 53 - HD3 PRO 97 far 0 68 0 - 5.2-10.9 HG2 ARG 123 - HD3 PRO 397 far 0 100 0 - 6.6-15.6 HG2 ARG 103 - HD3 PRO 97 far 0 90 0 - 7.0-9.9 HB3 GLU 53 - HD3 PRO 397 far 0 68 0 - 7.6-15.8 HB3 ARG 124 - HD3 PRO 97 far 0 87 0 - 8.2-14.2 HG3 PRO 112 - HD3 PRO 97 far 0 100 0 - 9.4-17.7 HG2 GLN 91 - HD3 PRO 97 far 0 81 0 - 9.5-14.3 Violated in 0 structures by 0.00 A. Peak 3379 from c13no.peaks (2.08, 3.24, 50.60 ppm; 3.81 A): 1 out of 15 assignments used, quality = 0.92: HG3 PRO 97 + HD3 PRO 97 OK 92 92 100 100 2.3-2.7 2.3=100 QB GLN 59 - HD3 PRO 397 far 9 71 13 - 2.4-17.7 HB2 PRO 112 - HD3 PRO 397 far 2 95 3 - 3.3-19.4 HB2 GLN 101 - HD3 PRO 97 far 2 63 3 - 3.7-7.3 HB3 PRO 58 - HD3 PRO 97 far 0 97 0 - 4.7-8.6 HB3 PRO 58 - HD3 PRO 397 far 0 97 0 - 4.8-14.2 HB2 GLU 125 - HD3 PRO 97 far 0 68 0 - 7.5-16.0 HG3 PRO 97 - HD3 PRO 397 far 0 92 0 - 7.6-13.6 HG3 PRO 98 - HD3 PRO 97 far 0 89 0 - 7.7-8.0 HB2 PRO 112 - HD3 PRO 97 far 0 95 0 - 7.9-15.7 HG3 PRO 98 - HD3 PRO 397 far 0 89 0 - 8.0-19.8 QB GLN 59 - HD3 PRO 97 far 0 71 0 - 8.3-11.3 QB GLU 114 - HD3 PRO 397 far 0 60 0 - 8.6-21.3 QB GLN 105 - HD3 PRO 97 far 0 97 0 - 9.4-11.1 HG2 PRO 109 - HD3 PRO 97 far 0 81 0 - 9.5-14.3 Violated in 0 structures by 0.00 A. Peak 3380 from c13no.peaks (2.28, 3.24, 50.60 ppm; 3.96 A): 2 out of 13 assignments used, quality = 1.00: HG2 PRO 97 + HD3 PRO 97 OK 100 100 100 100 2.3-3.0 2.3=100 QG GLU 54 + HD3 PRO 97 OK 29 87 45 74 3.4-7.6 2190/228=37...(6) HG2 PRO 58 - HD3 PRO 397 far 14 81 18 - 3.5-15.6 HB VAL 119 - HD3 PRO 97 far 10 96 10 - 3.7-7.4 HG2 PRO 58 - HD3 PRO 97 far 0 81 0 - 5.9-9.4 HB VAL 119 - HD3 PRO 397 far 0 96 0 - 6.4-14.9 QG GLU 54 - HD3 PRO 397 far 0 87 0 - 6.4-10.7 HB2 LEU 89 - HD3 PRO 397 far 0 90 0 - 7.0-23.9 QG GLU 125 - HD3 PRO 97 far 0 78 0 - 7.4-14.3 HG3 GLU 114 - HD3 PRO 397 far 0 96 0 - 8.1-23.8 HG2 PRO 97 - HD3 PRO 397 far 0 100 0 - 8.8-15.1 HB2 GLN 64 - HD3 PRO 97 far 0 100 0 - 8.9-16.3 HG3 GLU 85 - HD3 PRO 397 far 0 76 0 - 9.0-28.2 Violated in 0 structures by 0.00 A. Peak 3381 from c13no.peaks (2.59, 3.24, 50.60 ppm; 4.99 A): 1 out of 3 assignments used, quality = 0.99: HB2 PRO 97 + HD3 PRO 97 OK 99 99 100 100 3.9-4.0 3.0=100 HB2 PRO 97 - HD3 PRO 397 far 0 99 0 - 7.4-16.0 HB3 PHE 50 - HD3 PRO 97 far 0 71 0 - 8.7-14.3 Violated in 0 structures by 0.00 A. Peak 3382 from c13no.peaks (2.77, 3.24, 50.60 ppm; 5.50 A increased from 5.00 A): 1 out of 2 assignments used, quality = 0.80: QB TYR 52 + HD3 PRO 97 OK 80 89 90 100 3.0-6.0 2.1/241=99, ~40=75...(11) QB TYR 52 - HD3 PRO 397 far 0 89 0 - 7.4-11.2 Violated in 7 structures by 0.13 A. Peak 3383 from c13no.peaks (4.06, 3.24, 50.60 ppm; 3.78 A): 1 out of 4 assignments used, quality = 0.99: HA LEU 96 + HD3 PRO 97 OK 99 99 100 100 2.1-2.5 3.8=100 HA GLU 85 - HD3 PRO 397 far 0 92 0 - 6.9-24.8 HA GLU 114 - HD3 PRO 397 far 0 60 0 - 7.5-22.7 HA LEU 96 - HD3 PRO 397 far 0 99 0 - 8.4-13.0 Violated in 0 structures by 0.00 A. Peak 3384 from c13no.peaks (4.77, 3.82, 50.60 ppm; 4.10 A increased from 3.64 A): 1 out of 2 assignments used, quality = 1.00: HA PRO 97 + HD2 PRO 97 OK 100 100 100 100 3.6-4.1 3.6=100 HA PRO 97 - HD2 PRO 397 far 0 100 0 - 6.1-15.3 Violated in 0 structures by 0.00 A. Peak 3385 from c13no.peaks (0.90, 2.28, 28.28 ppm; 3.55 A): 3 out of 10 assignments used, quality = 0.94: QD1 ILE 100 + HG2 PRO 97 OK 73 73 100 100 1.5-3.2 2726=55, 2728/2.3=50...(25) QG2 ILE 100 + HG2 PRO 97 OK 62 100 63 100 3.2-4.6 3.0/2726=43, 3.2/3386=35...(29) HB3 LEU 96 + HG2 PRO 97 OK 39 90 45 96 3.7-4.4 3.0/3408=37, 3.1/1748=33...(15) QG1 VAL 88 - HG2 PRO 397 far 0 100 0 - 4.9-19.3 QD1 ILE 100 - HG2 PRO 397 far 0 73 0 - 6.1-12.1 QD2 LEU 118 - HG2 PRO 397 far 0 97 0 - 6.7-20.1 QG2 ILE 100 - HG2 PRO 397 far 0 100 0 - 7.5-13.9 QD1 LEU 118 - HG2 PRO 97 far 0 63 0 - 8.1-11.1 QD1 LEU 118 - HG2 PRO 397 far 0 63 0 - 8.5-18.6 HB3 LEU 96 - HG2 PRO 397 far 0 90 0 - 9.3-15.8 Violated in 0 structures by 0.00 A. Peak 3386 from c13no.peaks (1.57, 2.28, 28.28 ppm; 4.00 A): 2 out of 5 assignments used, quality = 1.00: HG12 ILE 100 + HG2 PRO 97 OK 99 99 100 100 1.5-4.1 2.1/2726=63, ~2728=48...(24) HB2 LEU 96 + HG2 PRO 97 OK 29 65 45 99 3.8-5.9 3.0/3408=48, 3.1/1748=43...(15) HB3 LEU 122 - HG2 PRO 97 far 0 100 0 - 5.1-9.9 HG12 ILE 100 - HG2 PRO 397 far 0 99 0 - 8.1-15.9 QB ALA 63 - HG2 PRO 397 far 0 78 0 - 8.4-19.3 Violated in 1 structures by 0.00 A. Peak 3387 from c13no.peaks (2.09, 2.28, 28.28 ppm; 2.47 A): 1 out of 13 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 397 far 0 85 0 - 3.3-19.8 HB2 PRO 112 - HG2 PRO 397 far 0 99 0 - 4.2-21.7 HB3 PRO 58 - HG2 PRO 97 far 0 90 0 - 5.4-10.1 HB3 PRO 58 - HG2 PRO 397 far 0 90 0 - 5.8-16.4 HG3 PRO 98 - HG2 PRO 97 far 0 97 0 - 6.2-6.5 HG3 PRO 98 - HG2 PRO 397 far 0 97 0 - 7.1-20.7 QB GLU 114 - HG2 PRO 397 far 0 76 0 - 7.8-22.8 QG PRO 126 - HG2 PRO 97 far 0 76 0 - 8.0-16.9 HG3 PRO 97 - HG2 PRO 397 far 0 98 0 - 8.9-15.7 QB GLN 105 - HG2 PRO 97 far 0 100 0 - 9.4-10.4 HB2 PRO 112 - HG2 PRO 97 far 0 99 0 - 9.7-17.8 QB GLN 59 - HG2 PRO 97 far 0 85 0 - 9.8-12.8 Violated in 0 structures by 0.00 A. Peak 3388 from c13no.peaks (2.58, 2.28, 28.28 ppm; 3.41 A): 1 out of 2 assignments used, quality = 1.00: HB2 PRO 97 + HG2 PRO 97 OK 100 100 100 100 2.3-2.3 2.3=100 HB2 PRO 97 - HG2 PRO 397 far 0 100 0 - 8.3-17.6 Violated in 0 structures by 0.00 A. Peak 3389 from c13no.peaks (3.23, 2.28, 28.28 ppm; 3.80 A): 1 out of 4 assignments used, quality = 1.00: HD3 PRO 97 + HG2 PRO 97 OK 100 100 100 100 2.3-3.0 2.3=100 QD ARG 124 - HG2 PRO 97 far 0 97 0 - 5.6-13.9 QD ARG 103 - HG2 PRO 97 far 0 95 0 - 5.8-9.2 HD3 PRO 97 - HG2 PRO 397 far 0 100 0 - 8.8-15.1 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 15 assignments used, quality = 1.00: HG2 PRO 97 + HB2 PRO 97 OK 100 100 100 100 2.3-2.3 2.3=100 QG GLU 54 - HB2 PRO 97 far 15 87 18 - 3.1-8.9 HG2 PRO 58 - HB2 PRO 397 far 0 81 0 - 4.2-19.1 QG GLU 54 - HB2 PRO 397 far 0 87 0 - 4.4-14.0 HB2 LEU 89 - HB2 PRO 397 far 0 90 0 - 4.7-27.2 QG GLU 125 - HB2 PRO 97 far 0 78 0 - 5.1-16.5 HG3 GLU 114 - HB2 PRO 397 far 0 96 0 - 5.5-27.4 HB VAL 119 - HB2 PRO 397 far 0 96 0 - 6.4-17.8 HG3 GLU 85 - HB2 PRO 397 far 0 76 0 - 6.7-31.7 HB VAL 119 - HB2 PRO 97 far 0 96 0 - 7.0-10.8 HB2 PRO 126 - HB2 PRO 97 far 0 57 0 - 7.9-22.1 QB GLN 107 - HB2 PRO 397 far 0 89 0 - 8.1-22.8 HG2 PRO 97 - HB2 PRO 397 far 0 100 0 - 8.3-17.6 HG2 PRO 58 - HB2 PRO 97 far 0 81 0 - 9.5-12.6 QG GLU 125 - HB2 PRO 397 far 0 78 0 - 9.8-22.0 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 10 assignments used, quality = 1.00: HB3 PRO 97 + HB2 PRO 97 OK 100 100 100 100 1.8-1.8 1.8=100 QB GLU 99 - HB2 PRO 97 poor 9 98 30 31 3.1-4.3 3453/246=15, ~1190=10...(4) QB GLU 54 - HB2 PRO 397 far 0 85 0 - 3.4-14.9 QB GLU 54 - HB2 PRO 97 far 0 85 0 - 3.9-9.2 HB2 GLU 113 - HB2 PRO 397 far 0 83 0 - 4.3-26.4 HG3 GLN 101 - HB2 PRO 97 far 0 90 0 - 4.9-6.2 HB2 GLN 101 - HB2 PRO 97 far 0 83 0 - 5.2-8.0 HB2 GLU 125 - HB2 PRO 97 far 0 78 0 - 5.4-17.7 HB3 PRO 97 - HB2 PRO 397 far 0 100 0 - 8.7-17.6 QB GLU 99 - HB2 PRO 397 far 0 98 0 - 9.2-19.1 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 12 assignments used, quality = 0.98: HG3 PRO 97 + HB2 PRO 97 OK 98 98 100 100 2.3-2.7 2.3=100 HG3 PRO 98 - HB2 PRO 97 far 0 97 0 - 4.1-4.4 QB GLN 59 - HB2 PRO 397 far 0 85 0 - 4.4-21.1 HB3 PRO 58 - HB2 PRO 397 far 0 90 0 - 4.6-17.8 HB2 PRO 112 - HB2 PRO 397 far 0 99 0 - 5.2-23.1 QB GLU 114 - HB2 PRO 397 far 0 76 0 - 6.5-24.5 QG PRO 126 - HB2 PRO 97 far 0 76 0 - 7.1-18.2 HG3 PRO 97 - HB2 PRO 397 far 0 98 0 - 7.1-17.4 HB3 PRO 58 - HB2 PRO 97 far 0 90 0 - 7.7-12.1 HG3 PRO 98 - HB2 PRO 397 far 0 97 0 - 8.7-22.1 HG2 PRO 109 - HB2 PRO 397 far 0 92 0 - 8.8-26.4 QB GLN 105 - HB2 PRO 97 far 0 100 0 - 9.4-11.2 Violated in 0 structures by 0.00 A. Peak 3393 from c13no.peaks (1.80, 2.58, 31.19 ppm; 5.12 A increased from 4.10 A): 1 out of 9 assignments used, quality = 0.87: HB ILE 100 + HB2 PRO 97 OK 87 87 100 100 3.7-5.5 3458=75, 3459/3.0=70...(24) HG2 ARG 123 - HB2 PRO 397 far 11 71 15 - 3.5-17.9 HB3 GLU 53 - HB2 PRO 97 far 7 99 8 - 3.7-12.7 HG3 PRO 112 - HB2 PRO 397 far 2 71 3 - 3.0-25.0 HG2 ARG 123 - HB2 PRO 97 far 0 71 0 - 6.2-12.3 HB3 ARG 124 - HB2 PRO 97 far 0 100 0 - 7.9-16.5 HB3 GLU 53 - HB2 PRO 397 far 0 99 0 - 8.3-19.6 HB ILE 100 - HB2 PRO 397 far 0 87 0 - 8.8-17.9 HB3 ARG 124 - HB2 PRO 397 far 0 100 0 - 9.7-23.1 Violated in 3 structures by 0.04 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 - 7.1-8.9 QB ALA 95 - HB2 PRO 397 far 0 93 0 - 8.2-14.3 Violated in 20 structures by 3.49 A. Peak 3395 from c13no.peaks (1.16, 2.58, 31.19 ppm; 5.50 A increased from 4.74 A): 1 out of 2 assignments used, quality = 1.00: HG13 ILE 100 + HB2 PRO 97 OK 100 100 100 100 3.9-5.6 2.1/2727=85, 3478/3.0=79...(24) HG13 ILE 100 - HB2 PRO 397 far 0 100 0 - 7.6-17.1 Violated in 3 structures by 0.01 A. Peak 3396 from c13no.peaks (0.88, 2.58, 31.19 ppm; 4.95 A increased from 4.17 A): 2 out of 12 assignments used, quality = 1.00: QD1 ILE 100 + HB2 PRO 97 OK 100 100 100 100 2.7-5.1 2727=92, 2728/3.0=91...(22) QG2 ILE 100 + HB2 PRO 97 OK 29 89 33 100 5.1-6.4 2.1/3393=72, 3.0/2727=63...(25) QD1 ILE 100 - HB2 PRO 397 far 7 100 8 - 5.0-12.5 QG1 VAL 88 - HB2 PRO 397 far 2 73 3 - 4.6-20.7 QQG VAL 104 - HB2 PRO 397 far 0 97 0 - 5.8-16.9 QD2 LEU 122 - HB2 PRO 97 far 0 92 0 - 6.0-10.9 QD1 LEU 122 - HB2 PRO 97 far 0 93 0 - 6.0-9.7 QG2 ILE 100 - HB2 PRO 397 far 0 89 0 - 6.4-14.7 QQG VAL 104 - HB2 PRO 97 far 0 97 0 - 6.5-7.7 QD1 LEU 122 - HB2 PRO 397 far 0 93 0 - 7.5-18.1 QD2 LEU 122 - HB2 PRO 397 far 0 92 0 - 7.9-19.1 QD2 LEU 86 - HB2 PRO 397 far 0 99 0 - 9.2-28.3 Violated in 2 structures by 0.01 A. Peak 3397 from c13no.peaks (3.23, 2.58, 31.19 ppm; 4.56 A): 1 out of 6 assignments used, quality = 1.00: HD3 PRO 97 + HB2 PRO 97 OK 100 100 100 100 3.9-4.0 3.0=100 QD ARG 124 - HB2 PRO 97 far 0 97 0 - 5.5-15.7 HD3 PRO 97 - HB2 PRO 397 far 0 100 0 - 7.4-16.0 QD ARG 103 - HB2 PRO 97 far 0 95 0 - 7.6-10.6 QD ARG 124 - HB2 PRO 397 far 0 97 0 - 8.6-19.7 QD ARG 103 - HB2 PRO 397 far 0 95 0 - 9.5-20.0 Violated in 0 structures by 0.00 A. Peak 3398 from c13no.peaks (3.82, 2.58, 31.19 ppm; 3.58 A): 2 out of 16 assignments used, quality = 1.00: HD2 PRO 97 + HB2 PRO 97 OK 100 100 100 100 3.0-4.0 3.0=100 HD3 PRO 98 + HB2 PRO 97 OK 84 90 100 93 1.4-3.3 3.8=82, 3399/1.8=32...(6) HD3 PRO 58 - HB2 PRO 397 far 10 100 10 - 2.6-19.4 QA GLY 128 - HB2 PRO 97 far 2 85 3 - 3.1-21.6 HA GLU 54 - HB2 PRO 397 far 0 96 0 - 4.4-17.6 HD3 PRO 112 - HB2 PRO 397 far 0 95 0 - 4.5-26.2 HA GLU 113 - HB2 PRO 397 far 0 81 0 - 4.7-23.5 HA GLU 54 - HB2 PRO 97 far 0 96 0 - 5.2-11.2 QA GLY 128 - HB2 PRO 397 far 0 85 0 - 7.4-24.6 HD2 PRO 126 - HB2 PRO 97 far 0 100 0 - 7.6-18.6 HD2 PRO 97 - HB2 PRO 397 far 0 100 0 - 7.7-15.7 HA2 GLY 110 - HB2 PRO 397 far 0 100 0 - 8.5-30.1 HD3 PRO 98 - HB2 PRO 397 far 0 90 0 - 8.6-20.0 HA VAL 104 - HB2 PRO 397 far 0 78 0 - 8.9-23.7 HA GLU 81 - HB2 PRO 397 far 0 93 0 - 9.2-31.8 HD3 PRO 58 - HB2 PRO 97 far 0 100 0 - 9.6-13.6 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 16 assignments used, quality = 1.00: HD2 PRO 97 + HB3 PRO 97 OK 100 100 100 100 3.0-3.9 3.0=100 HD3 PRO 98 + HB3 PRO 97 OK 86 90 100 95 2.0-3.6 3.8=90, 3398/1.8=35...(5) HA GLU 54 - HB3 PRO 397 far 10 96 10 - 3.3-16.1 HD3 PRO 112 - HB3 PRO 397 far 2 95 3 - 2.8-25.2 QA GLY 128 - HB3 PRO 97 far 2 85 3 - 4.1-22.6 HD3 PRO 58 - HB3 PRO 397 lone 2 100 23 8 1.2-18.1 2153/2.3=2, ~2141=2...(4) HA GLU 54 - HB3 PRO 97 far 0 96 0 - 4.3-10.3 HA GLU 113 - HB3 PRO 397 far 0 81 0 - 4.7-22.5 HD2 PRO 97 - HB3 PRO 397 far 0 100 0 - 6.4-14.1 QA GLY 128 - HB3 PRO 397 far 0 85 0 - 6.8-23.0 HA2 GLY 110 - HB3 PRO 397 far 0 100 0 - 7.9-29.5 HD3 PRO 98 - HB3 PRO 397 far 0 90 0 - 8.2-18.7 HD2 PRO 126 - HB3 PRO 97 far 0 100 0 - 8.4-19.7 HD3 PRO 58 - HB3 PRO 97 far 0 100 0 - 8.7-13.2 HA VAL 104 - HB3 PRO 397 far 0 78 0 - 8.9-22.6 HA GLU 81 - HB3 PRO 397 far 0 93 0 - 9.7-31.0 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 - 8.5-17.2 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 5 assignments used, quality = 1.00: HB2 PRO 97 + HG3 PRO 97 OK 100 100 100 100 2.3-2.7 2.3=100 HB2 PRO 97 - HG3 PRO 98 poor 20 99 35 58 4.1-4.4 3398/2.3=30, 2.3/3403=24...(4) HB2 PRO 97 - HG3 PRO 397 far 0 100 0 - 7.1-17.4 HB2 PRO 97 - HG3 PRO 398 far 0 99 0 - 8.7-22.1 HB2 PRO 97 - HG2 PRO 409 far 0 99 0 - 8.8-26.4 Violated in 0 structures by 0.00 A. Peak 3402 from c13no.peaks (3.24, 2.10, 28.28 ppm; 3.75 A): 1 out of 12 assignments used, quality = 1.00: HD3 PRO 97 + HG3 PRO 97 OK 100 100 100 100 2.3-2.7 2.3=100 QD ARG 124 - HG3 PRO 398 far 0 85 0 - 4.8-23.2 QD ARG 124 - HG3 PRO 97 far 0 89 0 - 6.1-14.3 QD ARG 103 - HG2 PRO 109 far 0 98 0 - 6.8-11.8 QD ARG 103 - HG3 PRO 97 far 0 99 0 - 6.9-10.6 QD ARG 124 - HG3 PRO 98 far 0 85 0 - 7.4-18.7 QD ARG 103 - HG3 PRO 398 far 0 97 0 - 7.4-23.2 HD3 PRO 97 - HG3 PRO 397 far 0 100 0 - 7.6-13.6 HD3 PRO 97 - HG3 PRO 98 far 0 98 0 - 7.7-8.0 QD ARG 103 - HG3 PRO 98 far 0 97 0 - 7.8-12.3 HD3 PRO 97 - HG3 PRO 398 far 0 98 0 - 8.0-19.8 HD3 PRO 97 - HG2 PRO 109 far 0 99 0 - 9.5-14.3 Violated in 0 structures by 0.00 A. Peak 3403 from c13no.peaks (4.77, 2.10, 28.28 ppm; 4.23 A): 2 out of 4 assignments used, quality = 1.00: HA PRO 97 + HG3 PRO 97 OK 100 100 100 100 4.0-4.0 3.8=100 HA PRO 97 + HG3 PRO 98 OK 88 98 100 90 4.6-4.8 4.6=80, ~3398=22...(4) HA PRO 97 - HG3 PRO 397 far 0 100 0 - 6.4-16.4 HA PRO 97 - HG2 PRO 409 far 0 99 0 - 7.4-25.0 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 37 assignments used, quality = 1.00: HD2 PRO 97 + HG3 PRO 97 OK 100 100 100 100 2.3-2.7 2.3=100 HD3 PRO 98 + HG3 PRO 98 OK 87 87 100 100 2.3-2.7 2.3=100 HA VAL 104 - HG2 PRO 109 poor 15 76 20 - 2.3-7.8 HA GLU 54 - HG3 PRO 97 poor 6 96 23 27 2.6-8.6 2184/3432=13, ~3380=4...(7) HA GLU 54 - HG3 PRO 397 far 5 96 5 - 2.5-15.3 QA GLY 128 - HG3 PRO 98 far 2 81 3 - 3.2-23.4 HA GLU 113 - HG3 PRO 397 far 2 81 3 - 3.0-21.1 HD3 PRO 58 - HG3 PRO 397 lone 2 100 23 7 3.2-17.0 2153=2, ~2141=2, ~2146=1 HD3 PRO 98 - HG3 PRO 97 far 0 90 0 - 4.0-5.6 HD3 PRO 112 - HG3 PRO 397 far 0 95 0 - 4.1-24.6 HA2 GLY 110 - HG2 PRO 109 far 0 99 0 - 4.5-6.3 QA GLY 128 - HG3 PRO 97 far 0 85 0 - 4.7-21.1 HD3 PRO 58 - HG3 PRO 398 far 0 98 0 - 5.2-23.2 HA GLU 54 - HG3 PRO 398 far 0 93 0 - 5.3-21.2 HA GLU 113 - HG3 PRO 398 far 0 77 0 - 5.4-27.4 HD3 PRO 98 - HG3 PRO 397 far 0 90 0 - 6.1-18.6 HD3 PRO 112 - HG2 PRO 109 far 0 93 0 - 6.3-8.7 QA GLY 128 - HG3 PRO 397 far 0 85 0 - 6.6-23.8 HD3 PRO 112 - HG3 PRO 398 far 0 91 0 - 7.1-29.4 HD3 PRO 58 - HG3 PRO 97 far 0 100 0 - 7.2-11.1 HA GLU 113 - HG2 PRO 409 far 0 79 0 - 7.2-20.8 QA GLY 128 - HG3 PRO 398 far 0 81 0 - 7.3-26.8 HD3 PRO 98 - HG2 PRO 409 far 0 89 0 - 7.6-27.4 HD2 PRO 97 - HG3 PRO 398 far 0 99 0 - 7.6-19.1 HA GLU 113 - HG2 PRO 109 far 0 79 0 - 7.6-9.3 HD2 PRO 126 - HG3 PRO 398 far 0 98 0 - 7.7-30.6 HD2 PRO 97 - HG3 PRO 98 far 0 99 0 - 7.7-8.0 HD2 PRO 126 - HG3 PRO 97 far 0 100 0 - 7.9-17.7 HD2 PRO 97 - HG3 PRO 397 far 0 100 0 - 7.9-13.8 HD2 PRO 126 - HG3 PRO 98 far 0 98 0 - 7.9-21.0 HA VAL 104 - HG3 PRO 398 far 0 75 0 - 8.1-27.6 HA2 GLY 110 - HG3 PRO 398 far 0 99 0 - 8.6-34.4 HA GLU 81 - HG3 PRO 398 far 0 90 0 - 9.1-35.7 HA2 GLY 110 - HG3 PRO 397 far 0 100 0 - 9.2-28.3 HA GLU 54 - HG3 PRO 98 far 0 93 0 - 9.2-15.4 HA GLU 81 - HG2 PRO 109 far 0 92 0 - 9.4-16.7 HD2 PRO 97 - HG2 PRO 409 far 0 99 0 - 9.7-22.6 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 28 assignments used, quality = 0.89: QD1 ILE 100 + HG3 PRO 97 OK 73 73 100 99 1.7-3.4 2728/2.3=42, 2726/1.8=37...(23) QD1 LEU 118 + HG2 PRO 109 OK 52 61 90 94 1.5-3.7 3940/2.3=32, 3689/2.3=26...(18) QD2 LEU 118 + HG2 PRO 109 OK 20 95 23 95 2.0-5.4 3689/2.3=42, 3939/2.3=32...(17) QD2 LEU 118 - HG3 PRO 398 far 9 94 10 - 2.8-24.9 HB3 LEU 96 - HG3 PRO 97 far 0 90 0 - 4.1-5.3 QG2 ILE 100 - HG3 PRO 97 far 0 100 0 - 4.2-5.5 QD1 ILE 100 - HG3 PRO 398 far 0 70 0 - 4.4-15.4 QG1 VAL 88 - HG3 PRO 397 far 0 100 0 - 4.7-19.2 QD1 ILE 100 - HG3 PRO 397 far 0 73 0 - 4.8-10.7 QD1 LEU 118 - HG3 PRO 398 far 0 60 0 - 5.0-23.0 QG2 ILE 100 - HG2 PRO 109 far 0 99 0 - 5.6-9.3 QD1 ILE 100 - HG3 PRO 98 far 0 70 0 - 5.9-8.4 QG2 ILE 100 - HG3 PRO 398 far 0 98 0 - 6.0-17.9 QG1 VAL 88 - HG3 PRO 398 far 0 98 0 - 6.0-23.4 QD2 LEU 118 - HG3 PRO 397 far 0 97 0 - 6.2-19.5 QD2 LEU 86 - HG3 PRO 398 far 0 90 0 - 6.2-31.1 QG2 ILE 100 - HG3 PRO 397 far 0 100 0 - 6.6-12.9 QG1 VAL 88 - HG2 PRO 109 far 0 99 0 - 7.1-10.3 HB3 LEU 96 - HG2 PRO 109 far 0 89 0 - 7.5-12.2 QD1 LEU 118 - HG3 PRO 397 far 0 63 0 - 7.7-17.9 QD1 ILE 100 - HG2 PRO 109 far 0 71 0 - 7.8-11.7 QG2 ILE 100 - HG3 PRO 98 far 0 98 0 - 8.1-9.1 HB3 LEU 96 - HG3 PRO 397 far 0 90 0 - 8.1-14.7 HB3 LEU 96 - HG3 PRO 398 far 0 87 0 - 8.3-20.7 HB3 LEU 96 - HG3 PRO 98 far 0 87 0 - 8.5-9.5 QD2 LEU 86 - HG2 PRO 109 far 0 92 0 - 8.8-15.5 QD1 LEU 118 - HG3 PRO 97 far 0 63 0 - 8.9-12.2 QD1 ILE 100 - HG2 PRO 409 far 0 71 0 - 9.1-18.7 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 16 assignments used, quality = 0.99: HD2 PRO 97 + HG2 PRO 97 OK 99 99 100 100 2.3-3.0 2.3=100 HD3 PRO 98 - HG2 PRO 97 poor 15 76 20 - 3.7-5.3 HD3 PRO 58 - HG2 PRO 397 far 7 100 8 - 3.7-18.2 HA GLU 113 - HG2 PRO 397 far 2 93 3 - 3.7-21.7 HA GLU 54 - HG2 PRO 97 far 2 85 3 - 3.8-9.9 HA GLU 54 - HG2 PRO 397 far 0 85 0 - 4.1-16.8 QA GLY 128 - HG2 PRO 97 far 0 68 0 - 4.7-19.9 HD3 PRO 112 - HG2 PRO 397 far 0 99 0 - 5.4-25.1 HD3 PRO 98 - HG2 PRO 397 far 0 76 0 - 7.0-18.5 HD3 PRO 58 - HG2 PRO 97 far 0 100 0 - 7.4-11.4 QA GLY 128 - HG2 PRO 397 far 0 68 0 - 7.9-24.9 HD2 PRO 126 - HG2 PRO 97 far 0 97 0 - 8.2-16.8 HA GLU 81 - HG2 PRO 397 far 0 81 0 - 9.1-29.9 HA VAL 104 - HG2 PRO 97 far 0 92 0 - 9.1-10.6 HD2 PRO 97 - HG2 PRO 397 far 0 99 0 - 9.2-15.2 HA3 GLY 94 - HG2 PRO 97 far 0 73 0 - 9.5-10.8 Violated in 0 structures by 0.00 A. Peak 3408 from c13no.peaks (4.07, 2.28, 28.28 ppm; 4.66 A increased from 3.73 A): 1 out of 7 assignments used, quality = 0.99: HA LEU 96 + HG2 PRO 97 OK 99 100 100 99 4.3-4.8 3344=91, 3.8/1748=50...(9) HD2 PRO 58 - HG2 PRO 397 far 10 68 15 - 4.2-16.6 HD2 PRO 58 - HG2 PRO 97 far 0 68 0 - 5.7-9.9 HA GLU 114 - HG2 PRO 397 far 0 78 0 - 6.8-24.5 HA GLU 85 - HG2 PRO 397 far 0 99 0 - 7.1-26.9 HA LEU 96 - HG2 PRO 397 far 0 100 0 - 9.6-14.8 HA GLU 90 - HG2 PRO 397 far 0 63 0 - 9.9-25.8 Violated in 4 structures by 0.03 A. Peak 3409 from c13no.peaks (4.77, 2.28, 28.28 ppm; 4.09 A): 1 out of 2 assignments used, quality = 1.00: HA PRO 97 + HG2 PRO 97 OK 100 100 100 100 3.9-3.9 3.8=100 HA PRO 97 - HG2 PRO 397 far 0 100 0 - 7.1-17.5 Violated in 0 structures by 0.00 A. Peak 3410 from c13no.peaks (-0.08, 2.10, 28.28 ppm; 5.50 A increased from 5.09 A): 1 out of 5 assignments used, quality = 0.92: QD2 LEU 96 + HG3 PRO 97 OK 92 99 93 100 2.8-6.1 1748/1.8=97, 3327/2.3=97...(12) QD2 LEU 96 - HG2 PRO 109 far 5 98 5 - 5.1-8.5 QD2 LEU 96 - HG3 PRO 397 far 2 99 3 - 5.9-12.0 QD2 LEU 96 - HG3 PRO 98 far 2 97 3 - 6.0-9.8 QD2 LEU 96 - HG3 PRO 398 far 0 97 0 - 6.9-16.8 Violated in 17 structures by 0.27 A. Peak 3411 from c13no.peaks (-0.08, 2.28, 28.28 ppm; 5.50 A increased from 4.86 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 96 + HG2 PRO 97 OK 99 99 100 100 2.1-5.9 3327/2.3=97, 3413/2.3=94...(15) QD2 LEU 96 - HG2 PRO 397 far 0 99 0 - 7.0-12.8 Violated in 12 structures by 0.14 A. Peak 3412 from c13no.peaks (0.89, 3.82, 50.60 ppm; 3.67 A): 3 out of 15 assignments used, quality = 0.98: QD1 ILE 100 + HD2 PRO 97 OK 90 90 100 100 1.8-3.6 2731=73, 2728/1.8=73...(28) HB3 LEU 96 + HD2 PRO 97 OK 56 73 78 99 1.5-4.1 4.8=46, 3.1/3413=42...(20) QG2 ILE 100 + HD2 PRO 97 OK 42 100 43 100 2.9-5.0 3.0/2731=46, 2.1/3483=45...(34) QG1 VAL 88 - HD2 PRO 397 far 2 97 3 - 3.2-17.6 QD1 LEU 122 - HD2 PRO 97 far 0 65 0 - 4.6-8.8 QQG VAL 104 - HD2 PRO 97 far 0 73 0 - 4.8-7.2 QD1 ILE 100 - HD2 PRO 397 far 0 90 0 - 5.1-10.4 QD2 LEU 122 - HD2 PRO 97 far 0 63 0 - 5.6-10.5 QG2 ILE 100 - HD2 PRO 397 far 0 100 0 - 6.1-11.6 QD2 LEU 118 - HD2 PRO 397 far 0 85 0 - 6.8-18.6 QQG VAL 104 - HD2 PRO 397 far 0 73 0 - 7.2-14.0 HB3 LEU 96 - HD2 PRO 397 far 0 73 0 - 7.4-13.2 QD1 LEU 122 - HD2 PRO 397 far 0 65 0 - 8.3-15.8 QD2 LEU 122 - HD2 PRO 397 far 0 63 0 - 9.5-16.7 QD2 LEU 118 - HD2 PRO 97 far 0 85 0 - 9.9-13.0 Violated in 0 structures by 0.00 A. Peak 3413 from c13no.peaks (-0.08, 3.82, 50.60 ppm; 4.41 A increased from 4.15 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 96 + HD2 PRO 97 OK 99 99 100 100 2.2-4.5 3327/1.8=86, 4.8=80...(22) QD2 LEU 96 - HD2 PRO 397 far 2 99 3 - 5.0-10.6 Violated in 2 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 = 1.00: QD2 LEU 96 + HD3 PRO 97 OK 100 100 100 100 1.1-4.0 3327=100, 3413/1.8=65...(21) QD2 LEU 96 - HD3 PRO 397 far 0 100 0 - 6.4-11.1 Violated in 2 structures by 0.01 A. Peak 3415 from c13no.peaks (0.53, 3.82, 50.60 ppm; 5.50 A increased from 5.26 A): 1 out of 2 assignments used, quality = 0.96: QD1 LEU 96 + HD2 PRO 97 OK 96 96 100 100 3.8-5.4 4.8=100 QD1 LEU 96 - HD2 PRO 397 far 0 96 0 - 7.1-13.1 Violated in 0 structures by 0.00 A. Peak 3416 from c13no.peaks (7.37, 2.58, 31.19 ppm; 4.94 A): 1 out of 4 assignments used, quality = 0.98: H ILE 100 + HB2 PRO 97 OK 98 98 100 100 2.9-3.8 3418/2.3=83, 246=75...(12) H ARG 103 - HB2 PRO 97 far 0 93 0 - 7.1-8.6 QE PHE 47 - HB2 PRO 397 far 0 100 0 - 9.8-23.6 H ILE 100 - HB2 PRO 397 far 0 98 0 - 9.9-18.5 Violated in 0 structures by 0.00 A. Peak 3417 from c13no.peaks (8.25, 2.58, 31.19 ppm; 5.12 A): 0 out of 1 assignment used, quality = 0.00: H GLU 125 - HB2 PRO 97 far 0 100 0 - 7.5-16.4 Violated in 20 structures by 6.42 A. Peak 3418 from c13no.peaks (7.36, 2.10, 28.28 ppm; 4.41 A): 1 out of 8 assignments used, quality = 0.98: H ILE 100 + HG3 PRO 97 OK 98 100 100 98 3.7-4.2 246/2.3=75, 3419/1.8=58...(7) H ILE 100 - HG3 PRO 98 far 0 98 0 - 5.6-6.6 H ARG 103 - HG2 PRO 109 far 0 97 0 - 7.3-11.9 H ARG 103 - HG3 PRO 98 far 0 96 0 - 7.6-9.8 H ILE 100 - HG3 PRO 398 far 0 98 0 - 8.2-22.1 H ARG 103 - HG3 PRO 97 far 0 99 0 - 8.2-9.2 QE PHE 47 - HG2 PRO 109 far 0 99 0 - 8.5-13.7 QE PHE 47 - HG3 PRO 398 far 0 98 0 - 9.4-26.7 Violated in 0 structures by 0.00 A. Peak 3419 from c13no.peaks (7.37, 2.28, 28.28 ppm; 5.18 A): 1 out of 2 assignments used, quality = 0.98: H ILE 100 + HG2 PRO 97 OK 98 98 100 100 2.0-2.5 3418/1.8=93, 246/2.3=86...(10) H ARG 103 - HG2 PRO 97 far 0 93 0 - 6.4-7.4 Violated in 0 structures by 0.00 A. Peak 3420 from c13no.peaks (6.55, 3.24, 50.60 ppm; 5.28 A): 1 out of 2 assignments used, quality = 0.96: QE TYR 52 + HD3 PRO 97 OK 96 96 100 100 2.0-5.0 2.2/241=98, 228=91...(19) QE TYR 52 - HD3 PRO 397 far 7 96 8 - 4.2-8.7 Violated in 0 structures by 0.00 A. Peak 3421 from c13no.peaks (6.83, 3.24, 50.60 ppm; 5.05 A increased from 4.75 A): 1 out of 2 assignments used, quality = 0.90: QD TYR 52 + HD3 PRO 97 OK 90 92 98 100 1.6-5.3 241=91, 2.2/228=87...(17) QD TYR 52 - HD3 PRO 397 far 0 92 0 - 6.3-9.8 Violated in 1 structures by 0.01 A. Peak 3422 from c13no.peaks (6.91, 3.24, 50.60 ppm; 5.06 A): 2 out of 9 assignments used, quality = 0.85: H LEU 96 + HD3 PRO 97 OK 81 81 100 100 4.6-5.1 4.8=100 HZ PHE 92 + HD3 PRO 97 OK 25 78 38 84 4.2-9.2 183/3414=51, 115/228=45 HE22 GLN 59 - HD3 PRO 397 poor 16 100 30 53 1.7-17.3 ~3428=13, 3487/2728=11...(8) QD PHE 92 - HD3 PRO 97 far 10 100 10 - 5.0-9.1 HZ PHE 92 - HD3 PRO 397 far 4 78 5 - 5.5-15.0 QD PHE 92 - HD3 PRO 397 far 2 100 3 - 5.4-14.8 HE22 GLN 59 - HD3 PRO 97 far 0 100 0 - 7.3-13.1 H LEU 96 - HD3 PRO 397 far 0 81 0 - 9.5-14.9 H PHE 50 - HD3 PRO 97 far 0 85 0 - 9.6-14.1 Violated in 2 structures by 0.00 A. Peak 3423 from c13no.peaks (6.56, 3.82, 50.60 ppm; 4.78 A): 1 out of 2 assignments used, quality = 0.87: QE TYR 52 + HD2 PRO 97 OK 87 87 100 100 1.6-4.6 2.2/40=81, 228/1.8=79...(24) QE TYR 52 - HD2 PRO 397 poor 11 87 28 48 2.6-8.4 8329/4.8=40, 230/2134=3...(6) Violated in 0 structures by 0.00 A. Peak 3426 from c13no.peaks (6.84, 3.82, 50.60 ppm; 4.77 A): 1 out of 2 assignments used, quality = 0.81: QD TYR 52 + HD2 PRO 97 OK 81 81 100 100 2.2-4.8 241/1.8=79, 40=67...(22) QD TYR 52 - HD2 PRO 397 far 6 81 8 - 4.9-9.8 Violated in 1 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 4.5-5.1 4.8=100 HE22 GLN 59 - HD2 PRO 397 poor 18 95 30 65 1.2-17.9 1.7/3428=18, 3366/3.8=13...(12) QD PHE 92 - HD2 PRO 397 far 2 98 3 - 4.0-14.8 QD PHE 92 - HD2 PRO 97 far 2 98 3 - 5.7-9.3 HE22 GLN 59 - HD2 PRO 97 far 0 95 0 - 7.7-12.4 H LEU 96 - HD2 PRO 397 far 0 99 0 - 8.4-14.5 Violated in 0 structures by 0.00 A. Peak 3428 from c13no.peaks (7.63, 3.82, 50.60 ppm; 5.50 A increased from 5.07 A): 2 out of 12 assignments used, quality = 0.88: HE21 GLN 101 + HD2 PRO 97 OK 82 99 85 97 4.4-6.7 1198/4.8=66, 1201/4.8=60...(6) HE21 GLN 59 + HD2 PRO 397 OK 32 97 40 81 1.7-18.3 851/4.8=33, 849/4.8=30...(11) H GLY 57 - HD2 PRO 97 poor 18 96 33 58 4.8-10.5 400/3423=45, 827/1764=8...(6) H GLY 57 - HD2 PRO 397 far 14 96 15 - 3.7-14.2 H ALA 95 - HD2 PRO 97 far 0 93 0 - 6.3-7.8 HE21 GLN 59 - HD2 PRO 97 far 0 97 0 - 7.4-12.6 H LEU 122 - HD2 PRO 97 far 0 89 0 - 7.7-11.6 HE21 GLN 64 - HD2 PRO 397 far 0 73 0 - 8.2-20.2 HE21 GLN 64 - HD2 PRO 97 far 0 73 0 - 8.6-16.7 H LEU 122 - HD2 PRO 397 far 0 89 0 - 8.6-18.3 H ALA 95 - HD2 PRO 397 far 0 93 0 - 9.4-16.0 HE21 GLN 101 - HD2 PRO 397 far 0 99 0 - 9.6-16.4 Violated in 2 structures by 0.03 A. Peak 3429 from c13no.peaks (6.54, 2.28, 28.28 ppm; 5.34 A increased from 5.02 A): 1 out of 2 assignments used, quality = 0.94: QE TYR 52 + HG2 PRO 97 OK 94 99 95 100 3.1-6.0 228/2.3=93, ~241=74...(15) QE TYR 52 - HG2 PRO 397 far 10 99 10 - 5.1-10.3 Violated in 1 structures by 0.03 A. Peak 3430 from c13no.peaks (6.85, 2.28, 28.28 ppm; 4.66 A): 0 out of 0 assignments used, quality = 0.00: Peak 3431 from c13no.peaks (6.92, 2.28, 28.28 ppm; 4.82 A): 0 out of 7 assignments used, quality = 0.00: HE22 GLN 59 - HG2 PRO 397 far 17 99 18 - 3.8-19.7 HZ PHE 92 - HG2 PRO 97 far 0 63 0 - 5.4-11.4 H LEU 96 - HG2 PRO 97 far 0 92 0 - 6.4-6.8 HZ PHE 92 - HG2 PRO 397 far 0 63 0 - 6.5-17.0 QD PHE 92 - HG2 PRO 397 far 0 100 0 - 6.6-16.8 QD PHE 92 - HG2 PRO 97 far 0 100 0 - 6.8-10.9 HE22 GLN 59 - HG2 PRO 97 far 0 99 0 - 9.2-14.5 Violated in 13 structures by 0.72 A. Peak 3432 from c13no.peaks (6.83, 2.10, 28.28 ppm; 5.50 A increased from 5.03 A): 1 out of 5 assignments used, quality = 0.83: QD TYR 52 + HG3 PRO 97 OK 83 85 98 100 3.4-6.0 3426/2.3=89, 3421/2.3=84...(16) QD TYR 52 - HG3 PRO 397 far 8 85 10 - 5.6-10.9 QD TYR 52 - HG3 PRO 398 far 0 81 0 - 8.0-16.8 QD TYR 52 - HG3 PRO 98 far 0 81 0 - 8.9-11.4 QD TYR 52 - HG2 PRO 109 far 0 83 0 - 9.2-11.7 Violated in 4 structures by 0.07 A. Peak 3433 from c13no.peaks (3.58, 4.16, 66.36 ppm; 4.56 A): 0 out of 1 assignment used, quality = 0.00: HA GLN 101 - HA PRO 98 far 4 89 5 - 5.0-5.9 Violated in 20 structures by 1.23 A. Peak 3434 from c13no.peaks (4.77, 4.16, 66.36 ppm; 4.87 A): 1 out of 1 assignment used, quality = 0.99: HA PRO 97 + HA PRO 98 OK 99 99 100 100 4.4-4.4 4.5=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 2 assignments used, quality = 0.98: H ILE 100 + HA PRO 98 OK 98 99 100 99 3.8-4.6 454/469=76, 224/3.5=76...(5) H ARG 103 - HA PRO 98 poor 19 95 20 - 4.2-6.2 Violated in 0 structures by 0.00 A. Peak 3436 from c13no.peaks (7.63, 4.16, 66.36 ppm; 4.94 A): 1 out of 5 assignments used, quality = 0.49: HE21 GLN 101 + HA PRO 98 OK 49 99 50 100 3.3-7.0 476=99, 1.7/478=83...(4) H LEU 122 - HA PRO 398 far 0 90 0 - 6.7-24.6 HE21 GLN 59 - HA PRO 398 far 0 97 0 - 7.3-24.4 H ALA 95 - HA PRO 98 far 0 92 0 - 8.5-10.5 H GLY 57 - HA PRO 398 far 0 95 0 - 9.1-21.1 Violated in 15 structures by 0.97 A. Peak 3437 from c13no.peaks (8.10, 4.16, 66.36 ppm; 4.74 A): 1 out of 2 assignments used, quality = 0.89: H ALA 102 + HA PRO 98 OK 89 93 100 95 1.8-3.7 467/469=66, 2.9/3448=65...(5) H GLY 106 - HA PRO 98 far 0 60 0 - 7.8-10.3 Violated in 0 structures by 0.00 A. Peak 3438 from c13no.peaks (8.50, 4.16, 66.36 ppm; 4.29 A increased from 4.03 A): 1 out of 5 assignments used, quality = 1.00: H GLN 101 + HA PRO 98 OK 100 100 100 100 3.2-4.2 469=100, 454/3435=53...(8) H GLY 127 - HA PRO 98 far 0 98 0 - 5.9-21.6 H LEU 89 - HA PRO 398 far 0 98 0 - 6.2-28.2 H ALA 116 - HA PRO 398 far 0 99 0 - 6.6-25.1 H GLN 59 - HA PRO 398 far 0 98 0 - 8.0-23.7 Violated in 0 structures by 0.00 A. Peak 3439 from c13no.peaks (9.57, 4.16, 66.36 ppm; 4.98 A): 1 out of 1 assignment used, quality = 0.78: H GLU 99 + HA PRO 98 OK 78 78 100 100 3.3-3.5 3.5=100 Violated in 0 structures by 0.00 A. Peak 3440 from c13no.peaks (9.56, 2.40, 32.61 ppm; 4.89 A): 1 out of 1 assignment used, quality = 0.95: H GLU 99 + HB2 PRO 98 OK 95 95 100 100 2.7-4.3 3.9=100 Violated in 0 structures by 0.00 A. Peak 3441 from c13no.peaks (9.56, 1.99, 32.61 ppm; 4.59 A): 1 out of 2 assignments used, quality = 0.95: H GLU 99 + HB3 PRO 98 OK 95 95 100 100 2.6-4.4 3.9=100 H GLU 99 - HB VAL 104 far 0 65 0 - 7.8-10.8 Violated in 0 structures by 0.00 A. Peak 3442 from c13no.peaks (7.37, 1.99, 32.61 ppm; 5.50 A increased from 4.88 A): 2 out of 4 assignments used, quality = 0.96: H ILE 100 + HB3 PRO 98 OK 91 99 93 99 4.6-6.1 3435/2.3=89, 224/3.9=84 H ARG 103 + HB VAL 104 OK 54 65 83 100 4.2-6.1 486/4.0=91, 495/4.4=73...(11) H ARG 103 - HB3 PRO 98 far 7 95 8 - 5.3-8.3 H ILE 100 - HB VAL 104 far 4 71 5 - 5.8-8.7 Violated in 0 structures by 0.00 A. Peak 3443 from c13no.peaks (6.91, 2.40, 32.61 ppm; 4.96 A): 0 out of 5 assignments used, quality = 0.00: HE22 GLN 107 - HB2 PRO 398 far 0 97 0 - 8.1-29.6 HZ PHE 92 - HB2 PRO 398 far 0 85 0 - 8.5-23.2 H LEU 96 - HB2 PRO 98 far 0 73 0 - 8.6-10.5 HE22 GLN 59 - HB2 PRO 398 far 0 100 0 - 9.0-25.8 QD PHE 92 - HB2 PRO 398 far 0 99 0 - 9.5-21.5 Violated in 20 structures by 3.29 A. Peak 3444 from c13no.peaks (9.56, 3.90, 50.93 ppm; 5.36 A): 1 out of 2 assignments used, quality = 0.90: H GLU 99 + HD2 PRO 98 OK 90 95 100 96 2.7-4.0 3445/1.8=78, 1190/2.5=78 H GLU 99 - HD2 PRO 398 far 0 95 0 - 9.0-21.1 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 2.6-3.9 3444/1.8=85, 1190/2.5=80...(5) H GLU 99 - HD2 PRO 126 far 0 86 0 - 6.5-17.4 H GLU 99 - HD3 PRO 398 far 0 95 0 - 9.6-20.5 Violated in 0 structures by 0.00 A. Peak 3446 from c13no.peaks (4.76, 3.90, 50.93 ppm; 3.32 A): 1 out of 2 assignments used, quality = 1.00: HA PRO 97 + HD2 PRO 98 OK 100 100 100 100 2.4-2.6 2.5=100 HA PRO 97 - HD2 PRO 398 far 0 100 0 - 9.8-20.4 Violated in 0 structures by 0.00 A. Peak 3447 from c13no.peaks (4.76, 3.83, 50.93 ppm; 3.28 A): 1 out of 2 assignments used, quality = 1.00: HA PRO 97 + HD3 PRO 98 OK 100 100 100 100 2.4-2.8 2.5=100 HA PRO 97 - HD3 PRO 398 far 0 100 0 - 10.0-19.5 Violated in 0 structures by 0.00 A. Peak 3448 from c13no.peaks (1.44, 4.16, 66.36 ppm; 4.83 A): 1 out of 4 assignments used, quality = 0.90: QB ALA 102 + HA PRO 98 OK 90 100 100 90 1.8-4.2 2.9/3437=68, 1793/469=52 HB3 LEU 118 - HA PRO 398 far 0 73 0 - 7.3-26.5 QB ALA 55 - HA PRO 398 far 0 98 0 - 9.0-19.4 QB ALA 55 - HA PRO 98 far 0 98 0 - 9.7-16.5 Violated in 0 structures by 0.00 A. Peak 3449 from c13no.peaks (0.92, 4.16, 66.36 ppm; 4.70 A): 0 out of 9 assignments used, quality = 0.00: QD2 LEU 118 - HA PRO 398 far 2 99 3 - 5.2-23.9 QG1 VAL 88 - HA PRO 398 far 0 90 0 - 5.6-21.4 HB3 LEU 96 - HA PRO 98 far 0 100 0 - 5.8-7.5 QG2 ILE 100 - HA PRO 98 far 0 76 0 - 5.8-6.9 QD1 LEU 118 - HA PRO 398 far 0 98 0 - 7.0-22.0 QD1 LEU 93 - HA PRO 98 far 0 96 0 - 7.1-9.8 QG2 ILE 100 - HA PRO 398 far 0 76 0 - 7.9-17.2 QD1 LEU 118 - HA PRO 98 far 0 98 0 - 8.8-11.1 HB3 LEU 96 - HA PRO 398 far 0 100 0 - 9.8-20.1 Violated in 20 structures by 0.79 A. Peak 3450 from c13no.peaks (7.37, 2.34, 36.69 ppm; 4.20 A): 1 out of 5 assignments used, quality = 0.94: H ILE 100 + QG GLU 99 OK 94 95 100 100 2.0-3.4 243=88, 3453/2.1=76...(9) H GLU 67 - HG3 GLU 360 far 2 81 3 - 4.2-18.9 H ARG 103 - QG GLU 99 far 0 87 0 - 4.8-6.3 QE PHE 47 - HG3 GLU 360 far 0 89 0 - 8.8-19.2 H GLU 67 - HG3 GLU 60 far 0 81 0 - 10.0-11.8 Violated in 0 structures by 0.00 A. Peak 3451 from c13no.peaks (9.55, 2.34, 36.69 ppm; 4.51 A): 1 out of 2 assignments used, quality = 0.99: H GLU 99 + QG GLU 99 OK 99 99 100 100 1.7-3.9 4.3=100 H GLU 99 - QG GLU 399 far 0 99 0 - 9.3-20.0 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 3 assignments used, quality = 1.00: H GLU 99 + QB GLU 99 OK 100 100 100 100 2.1-2.9 3.3=100 H GLU 99 - HB2 GLU 413 far 0 58 0 - 4.9-27.5 H GLU 99 - QB GLU 399 far 0 100 0 - 9.7-19.7 Violated in 0 structures by 0.00 A. Peak 3453 from c13no.peaks (7.36, 2.04, 28.97 ppm; 3.83 A): 1 out of 8 assignments used, quality = 1.00: H ILE 100 + QB GLU 99 OK 100 100 100 100 2.5-3.5 4.0=85, 243/2.1=76...(7) QE PHE 47 - HB2 GLU 413 far 3 58 5 - 4.2-18.0 H GLU 67 - HB2 GLU 413 far 2 38 5 - 4.0-20.4 H ILE 100 - HB2 GLU 413 far 0 58 0 - 4.4-25.7 H ARG 103 - QB GLU 99 far 0 99 0 - 5.2-6.2 H GLU 67 - HB2 GLU 113 far 0 38 0 - 6.9-16.4 QE PHE 47 - HB2 GLU 113 far 0 58 0 - 7.2-13.6 H ARG 103 - HB2 GLU 413 far 0 56 0 - 8.0-27.3 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 HB2 GLU 125 - QG GLU 99 far 2 97 3 - 3.0-13.4 HB3 PRO 97 - QG GLU 99 far 0 95 0 - 3.4-6.4 HB3 PRO 58 - HG3 GLU 360 far 0 53 0 - 3.4-16.5 QG PRO 126 - QG GLU 99 far 0 83 0 - 5.1-12.6 HG3 GLN 101 - QG GLU 99 far 0 100 0 - 5.1-7.3 HB2 GLN 101 - QG GLU 99 far 0 98 0 - 5.6-7.9 HB3 PRO 58 - HG3 GLU 60 far 0 53 0 - 5.9-9.4 HB3 PRO 58 - QG GLU 99 far 0 65 0 - 6.0-11.0 HB3 PRO 97 - HG3 GLU 360 far 0 81 0 - 7.1-18.9 HB3 PRO 97 - HG3 GLU 60 far 0 81 0 - 7.2-16.3 HG LEU 68 - HG3 GLU 360 far 0 87 0 - 7.5-22.6 HB3 PRO 97 - QG GLU 399 far 0 95 0 - 8.0-16.5 HB3 PRO 58 - QG GLU 399 far 0 65 0 - 8.0-17.5 HG3 GLN 101 - HG3 GLU 60 far 0 89 0 - 9.3-16.3 QB GLU 99 - QG GLU 399 far 0 100 0 - 9.5-17.7 HG LEU 68 - HG3 GLU 60 far 0 87 0 - 9.8-13.5 QB GLU 99 - HG3 GLU 360 far 0 90 0 - 10.0-21.1 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 11 assignments used, quality = 0.58: HB2 ARG 103 + HA ILE 100 OK 58 60 100 96 2.4-4.3 3.0/3548=63, 3.0/3549=58...(12) HB VAL 104 - HA ILE 100 far 15 100 15 - 4.4-7.1 QB ARG 123 - HA ILE 100 far 0 99 0 - 4.9-7.7 HB3 GLN 101 - HA ILE 100 far 0 90 0 - 5.6-6.6 HB3 PRO 98 - HA ILE 100 far 0 78 0 - 7.1-8.6 HB3 PRO 126 - HA ILE 100 far 0 92 0 - 8.1-16.2 HB2 GLU 53 - HA ILE 100 far 0 99 0 - 8.9-15.1 HB3 GLU 81 - HA ILE 400 far 0 65 0 - 9.1-30.8 QB ARG 123 - HA ILE 400 far 0 99 0 - 9.3-18.0 HB2 GLU 53 - HA ILE 400 far 0 99 0 - 9.6-21.2 HB3 PRO 98 - HA ILE 400 far 0 78 0 - 10.0-23.1 Violated in 1 structures by 0.00 A. Peak 3456 from c13no.peaks (2.04, 1.81, 38.78 ppm; 4.13 A increased from 3.89 A): 3 out of 11 assignments used, quality = 0.95: HG3 GLN 101 + HB ILE 100 OK 90 96 98 97 2.9-4.2 4105/3494=49...(13) HB3 PRO 97 + HB ILE 100 OK 27 99 28 100 3.7-5.9 3.0/3378=59, 3.0/3483=52...(22) HB2 GLN 101 + HB ILE 100 OK 22 90 25 97 3.8-6.0 4.0/3494=51, 3.0/3460=40...(13) QB GLU 99 - HB ILE 100 far 17 100 18 - 4.6-5.5 QB GLU 54 - HB ILE 100 far 2 76 3 - 4.4-9.0 HB2 GLU 113 - HB ILE 400 far 0 73 0 - 5.7-23.4 QB GLU 54 - HB ILE 400 far 0 76 0 - 5.9-14.3 HB3 PRO 97 - HB ILE 400 far 0 99 0 - 7.2-16.5 HB2 GLU 125 - HB ILE 100 far 0 87 0 - 7.7-14.8 HB2 GLU 81 - HB ILE 400 far 0 65 0 - 8.9-29.7 QG PRO 126 - HB ILE 100 far 0 65 0 - 9.3-16.2 Violated in 0 structures by 0.00 A. Peak 3457 from c13no.peaks (2.31, 1.81, 38.78 ppm; 4.95 A increased from 4.66 A): 1 out of 5 assignments used, quality = 0.73: QG GLU 99 + HB ILE 100 OK 73 73 100 100 3.5-5.0 3477/2.9=76, 3475/2.9=74...(7) QG GLU 125 - HB ILE 100 far 0 97 0 - 7.1-13.2 QB GLN 107 - HB ILE 100 far 0 92 0 - 8.1-10.7 HB VAL 88 - HB ILE 400 far 0 98 0 - 8.7-22.8 QG GLU 99 - HB ILE 400 far 0 73 0 - 9.5-17.6 Violated in 1 structures by 0.00 A. Peak 3458 from c13no.peaks (2.59, 1.81, 38.78 ppm; 5.37 A): 1 out of 2 assignments used, quality = 0.99: HB2 PRO 97 + HB ILE 100 OK 99 99 100 100 3.7-5.5 3.0/3378=87, 3393=86...(24) HB2 PRO 97 - HB ILE 400 far 0 99 0 - 8.8-17.9 Violated in 2 structures by 0.01 A. Peak 3459 from c13no.peaks (3.23, 1.81, 38.78 ppm; 4.34 A): 1 out of 3 assignments used, quality = 1.00: HD3 PRO 97 + HB ILE 100 OK 100 100 100 100 1.7-3.8 3378=100, 2728/3.2=74...(26) QD ARG 103 - HB ILE 100 far 0 96 0 - 4.9-7.7 QD ARG 124 - HB ILE 100 far 0 97 0 - 7.0-13.4 Violated in 0 structures by 0.00 A. Peak 3460 from c13no.peaks (3.56, 1.81, 38.78 ppm; 5.40 A): 1 out of 1 assignment used, quality = 1.00: HA GLN 101 + HB ILE 100 OK 100 100 100 100 3.9-4.5 2.9/3494=93...(16) Violated in 0 structures by 0.00 A. Peak 3461 from c13no.peaks (3.25, 4.01, 63.38 ppm; 5.44 A increased from 4.58 A): 2 out of 2 assignments used, quality = 0.99: QD ARG 103 + HA ILE 100 OK 97 97 100 100 2.4-5.2 2.5/3548=92, 2.5/3549=90...(11) HD3 PRO 97 + HA ILE 100 OK 67 87 78 100 4.5-6.6 3378/3.0=76...(19) Violated in 0 structures by 0.00 A. Peak 3462 from c13no.peaks (0.51, 4.01, 63.38 ppm; 5.37 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 62 - HA ILE 400 far 0 65 0 - 6.6-15.2 QD1 LEU 62 - HA ILE 100 far 0 65 0 - 6.6-13.0 Violated in 20 structures by 4.25 A. Peak 3463 from c13no.peaks (0.54, 1.81, 38.78 ppm; 4.44 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + HB ILE 100 OK 100 100 100 100 2.0-3.8 1609/2.1=98, 2.1/3464=71...(21) Violated in 0 structures by 0.00 A. Peak 3464 from c13no.peaks (-0.08, 1.81, 38.78 ppm; 4.57 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 96 + HB ILE 100 OK 100 100 100 100 1.1-3.9 3465/2.1=97, 3472/3.2=80...(20) QD2 LEU 96 - HB ILE 400 far 0 100 0 - 7.9-11.9 Violated in 0 structures by 0.00 A. Peak 3465 from c13no.peaks (-0.08, 0.90, 19.22 ppm; 3.23 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 96 + QG2 ILE 100 OK 100 100 100 100 1.5-3.3 2.1/1609=72, 1743=48...(28) QD2 LEU 96 - QG2 ILE 400 far 0 100 0 - 7.4-9.5 Violated in 3 structures by 0.01 A. Peak 3466 from c13no.peaks (1.16, 1.58, 28.28 ppm; 2.70 A): 1 out of 1 assignment used, quality = 0.99: HG13 ILE 100 + HG12 ILE 100 OK 99 99 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3467 from c13no.peaks (0.90, 1.58, 28.28 ppm; 2.83 A): 2 out of 9 assignments used, quality = 1.00: QG2 ILE 100 + HG12 ILE 100 OK 99 100 100 99 1.9-3.2 3.2=70, 1617/3.9=28...(23) QD1 ILE 100 + HG12 ILE 100 OK 78 78 100 100 2.1-2.1 2.1=100 HB3 LEU 96 - HG12 ILE 100 far 13 87 15 - 2.8-5.3 QG1 VAL 88 - HG12 ILE 400 far 0 100 0 - 6.4-18.0 QD2 LEU 118 - HG12 ILE 400 far 0 95 0 - 7.3-20.3 QD1 ILE 100 - HG12 ILE 400 far 0 78 0 - 7.8-12.0 QD2 LEU 118 - HG12 ILE 100 far 0 95 0 - 8.2-11.6 HB3 LEU 96 - HG12 ILE 400 far 0 87 0 - 9.5-15.3 QG2 ILE 100 - HG12 ILE 400 far 0 100 0 - 9.9-14.1 Violated in 0 structures by 0.00 A. Peak 3468 from c13no.peaks (0.54, 1.58, 28.28 ppm; 5.20 A increased from 4.62 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + HG12 ILE 100 OK 100 100 100 100 4.0-5.2 1609/3.2=97...(20) Violated in 7 structures by 0.08 A. Peak 3469 from c13no.peaks (-0.08, 1.58, 28.28 ppm; 5.29 A increased from 4.98 A): 1 out of 2 assignments used, quality = 0.97: QD2 LEU 96 + HG12 ILE 100 OK 97 100 98 100 2.9-5.2 3472/2.1=100...(23) QD2 LEU 96 - HG12 ILE 400 far 0 100 0 - 8.9-12.3 Violated in 7 structures by 0.09 A. Peak 3470 from c13no.peaks (0.54, 1.17, 28.28 ppm; 5.50 A increased from 5.19 A): 1 out of 1 assignment used, quality = 0.97: QD1 LEU 96 + HG13 ILE 100 OK 97 100 98 100 4.2-5.8 1609/3.2=99, 3468/1.8=88...(17) Violated in 8 structures by 0.14 A. Peak 3471 from c13no.peaks (-0.08, 1.17, 28.28 ppm; 5.50 A increased from 5.34 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 96 + HG13 ILE 100 OK 100 100 100 100 3.5-5.8 3472/2.1=100...(17) QD2 LEU 96 - HG13 ILE 400 far 0 100 0 - 9.2-12.4 Violated in 11 structures by 0.15 A. Peak 3472 from c13no.peaks (-0.08, 0.88, 12.75 ppm; 3.41 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 96 + QD1 ILE 100 OK 100 100 100 100 1.6-3.4 3465/3.0=56...(26) QD2 LEU 96 - QD1 ILE 400 far 0 100 0 - 6.2-8.7 Violated in 5 structures by 0.05 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 2 96 3 - 2.1-7.4 Violated in 0 structures by 0.00 A. Peak 3474 from c13no.peaks (2.06, 1.17, 28.28 ppm; 4.37 A increased from 3.89 A): 1 out of 11 assignments used, quality = 0.97: QB GLU 99 + HG13 ILE 100 OK 97 97 100 100 3.2-4.1 3476/1.8=91, 2.1/3475=71...(9) HB3 PRO 97 - HG13 ILE 100 far 8 81 10 - 3.8-6.3 HB3 PRO 58 - HG13 ILE 100 far 4 85 5 - 3.9-9.8 HG3 GLN 101 - HG13 ILE 100 far 0 100 0 - 5.5-6.9 HB2 GLU 125 - HG13 ILE 100 far 0 100 0 - 5.8-12.8 HB2 GLN 101 - HG13 ILE 100 far 0 100 0 - 6.2-8.2 HB3 PRO 97 - HG13 ILE 400 far 0 81 0 - 6.4-15.6 HB3 PRO 58 - HG13 ILE 400 far 0 85 0 - 7.7-15.9 QG PRO 126 - HG13 ILE 100 far 0 96 0 - 8.3-14.1 QB GLU 99 - HG13 ILE 400 far 0 97 0 - 9.3-17.2 HG3 GLN 101 - HG13 ILE 400 far 0 100 0 - 9.6-18.2 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 5 assignments used, quality = 0.89: QG GLU 99 + HG13 ILE 100 OK 89 89 100 100 2.3-3.7 3477/1.8=82, 2.1/3474=77...(7) QG GLU 125 - HG13 ILE 100 far 0 89 0 - 5.9-12.3 QG GLU 99 - HG13 ILE 400 far 0 89 0 - 8.2-18.0 QB GLN 107 - HG13 ILE 100 far 0 78 0 - 9.0-11.7 HB2 PRO 126 - HG13 ILE 100 far 0 98 0 - 9.4-17.2 Violated in 0 structures by 0.00 A. Peak 3476 from c13no.peaks (2.06, 1.58, 28.28 ppm; 3.63 A): 1 out of 12 assignments used, quality = 0.21: QB GLU 99 + HG12 ILE 100 OK 21 89 25 95 3.1-5.7 2.1/2230=56, 3474/1.8=52...(7) HB3 PRO 58 - HG12 ILE 100 far 2 96 3 - 2.3-8.9 HB3 PRO 97 - HG12 ILE 100 far 0 63 0 - 4.3-6.9 HG3 GLN 101 - HG12 ILE 100 far 0 97 0 - 4.7-6.8 HB3 PRO 97 - HG12 ILE 400 far 0 63 0 - 5.2-15.2 HB2 GLN 101 - HG12 ILE 100 far 0 99 0 - 6.2-8.4 HB2 GLU 125 - HG12 ILE 100 far 0 100 0 - 6.6-14.4 HB3 PRO 58 - HG12 ILE 400 far 0 96 0 - 8.2-15.7 HG3 GLN 101 - HG12 ILE 400 far 0 97 0 - 8.8-18.5 QB GLU 99 - HG12 ILE 400 far 0 89 0 - 9.0-16.7 QG PRO 126 - HG12 ILE 100 far 0 100 0 - 9.1-14.7 HB2 GLN 101 - HG12 ILE 400 far 0 99 0 - 9.1-20.4 Violated in 19 structures by 1.00 A. Peak 3477 from c13no.peaks (2.32, 1.58, 28.28 ppm; 4.35 A increased from 4.09 A): 1 out of 6 assignments used, quality = 0.89: QG GLU 99 + HG12 ILE 100 OK 89 89 100 100 2.2-4.3 2.1/3476=88, 3475/1.8=74...(8) QG GLU 125 - HG12 ILE 100 far 0 89 0 - 6.2-11.6 QG GLU 99 - HG12 ILE 400 far 0 89 0 - 7.4-16.9 QB GLN 107 - HG12 ILE 100 far 0 78 0 - 8.2-11.5 HB VAL 88 - HG12 ILE 400 far 0 100 0 - 9.9-22.6 HB2 PRO 126 - HG12 ILE 100 far 0 98 0 - 10.0-17.4 Violated in 0 structures by 0.00 A. Peak 3478 from c13no.peaks (3.23, 1.17, 28.28 ppm; 4.91 A): 1 out of 4 assignments used, quality = 1.00: HD3 PRO 97 + HG13 ILE 100 OK 100 100 100 100 2.6-5.1 2728/2.1=97, 3378/2.9=79...(25) QD ARG 103 - HG13 ILE 100 far 14 96 15 - 4.0-7.3 QD ARG 124 - HG13 ILE 100 far 2 97 3 - 5.1-11.7 HD3 PRO 97 - HG13 ILE 400 far 0 100 0 - 9.9-16.1 Violated in 2 structures by 0.01 A. Peak 3480 from c13no.peaks (3.79, 1.17, 28.28 ppm; 4.46 A): 0 out of 6 assignments used, quality = 0.00: HA GLU 113 - HG13 ILE 400 far 2 97 3 - 3.2-21.3 HD3 PRO 58 - HG13 ILE 100 far 0 63 0 - 5.1-9.8 HD3 PRO 58 - HG13 ILE 400 far 0 63 0 - 6.2-18.5 HA VAL 104 - HG13 ILE 100 far 0 97 0 - 7.7-9.3 HD3 PRO 112 - HG13 ILE 400 far 0 85 0 - 8.3-24.7 HA2 GLY 94 - HG13 ILE 100 far 0 57 0 - 8.8-12.0 Violated in 19 structures by 2.11 A. Peak 3481 from c13no.peaks (3.81, 1.58, 28.28 ppm; 5.43 A increased from 4.57 A): 2 out of 17 assignments used, quality = 0.97: HD2 PRO 97 + HG12 ILE 100 OK 96 98 98 100 2.9-5.5 3375=98, ~2728=88...(26) HA GLU 54 + HG12 ILE 100 OK 24 78 43 73 3.8-8.5 ~3876=54, 2731/2.1=18...(4) HD3 PRO 98 - HG12 ILE 100 poor 12 68 38 46 5.0-9.2 245/4.7=44, 1553/3386=2 HD3 PRO 58 - HG12 ILE 100 far 10 99 10 - 4.9-9.1 HD3 PRO 58 - HG12 ILE 400 far 5 99 5 - 5.6-17.7 HA GLU 113 - HG12 ILE 400 far 2 97 3 - 2.9-20.8 HA GLU 54 - HG12 ILE 400 far 2 78 3 - 5.8-17.2 HD3 PRO 98 - HG12 ILE 400 far 2 68 3 - 5.8-18.7 QA GLY 128 - HG12 ILE 100 far 2 60 3 - 5.7-18.8 HD3 PRO 112 - HG12 ILE 400 far 0 100 0 - 6.7-24.3 HA VAL 104 - HG12 ILE 100 far 0 96 0 - 7.1-9.8 HD2 PRO 97 - HG12 ILE 400 far 0 98 0 - 7.3-14.2 QA GLY 128 - HG12 ILE 400 far 0 60 0 - 8.2-26.5 HD2 PRO 126 - HG12 ILE 100 far 0 95 0 - 9.2-14.1 HA LEU 62 - HG12 ILE 400 far 0 63 0 - 9.3-19.6 HA3 GLY 94 - HG12 ILE 400 far 0 81 0 - 9.6-20.4 HA3 GLY 94 - HG12 ILE 100 far 0 81 0 - 9.9-12.3 Violated in 1 structures by 0.00 A. Peak 3482 from c13no.peaks (4.02, 1.58, 28.28 ppm; 3.91 A): 1 out of 1 assignment used, quality = 0.93: HA ILE 100 + HG12 ILE 100 OK 93 93 100 100 2.4-3.6 3.9=100 Violated in 0 structures by 0.00 A. Peak 3483 from c13no.peaks (3.81, 1.81, 38.78 ppm; 4.62 A): 1 out of 15 assignments used, quality = 0.98: HD2 PRO 97 + HB ILE 100 OK 98 98 100 100 1.9-4.3 1.8/3378=87, 2731/3.2=62...(24) HD3 PRO 58 - HB ILE 400 far 15 99 15 - 3.8-18.0 HA GLU 113 - HB ILE 400 far 5 97 5 - 4.8-20.6 HA GLU 54 - HB ILE 100 far 4 78 5 - 4.9-10.0 HD3 PRO 98 - HB ILE 100 far 3 68 5 - 5.2-6.8 HA GLU 54 - HB ILE 400 far 0 78 0 - 5.6-16.9 QA GLY 128 - HB ILE 100 far 0 60 0 - 6.8-19.3 HA VAL 104 - HB ILE 100 far 0 96 0 - 6.9-8.3 HD3 PRO 58 - HB ILE 100 far 0 99 0 - 6.9-10.5 HD3 PRO 112 - HB ILE 400 far 0 100 0 - 7.2-23.1 HD3 PRO 98 - HB ILE 400 far 0 68 0 - 7.7-19.0 HA3 GLY 94 - HB ILE 100 far 0 81 0 - 8.0-10.2 HA LEU 62 - HB ILE 400 far 0 63 0 - 8.1-19.0 HA GLU 81 - HB ILE 400 far 0 73 0 - 8.4-28.3 HD2 PRO 97 - HB ILE 400 far 0 98 0 - 8.5-14.2 Violated in 0 structures by 0.00 A. Peak 3484 from c13no.peaks (4.31, 0.88, 12.75 ppm; 5.44 A increased from 4.58 A): 1 out of 10 assignments used, quality = 0.78: HA ARG 123 + QD1 ILE 100 OK 78 89 100 88 2.3-5.7 4.4/2729=73, 4021=26...(8) HA LEU 122 - QD1 ILE 100 far 7 100 8 - 4.8-7.8 HB2 SER 111 - QD1 ILE 400 far 3 100 3 - 5.2-20.5 HB THR 56 - QD1 ILE 400 lone 0 85 25 1 4.2-14.3 HB THR 56 - QD1 ILE 100 far 0 85 0 - 6.2-11.2 HA ALA 61 - QD1 ILE 100 far 0 99 0 - 6.9-10.7 HA ALA 61 - QD1 ILE 400 far 0 99 0 - 8.1-13.0 HA ARG 123 - QD1 ILE 400 far 0 89 0 - 8.6-13.8 HA LEU 122 - QD1 ILE 400 far 0 100 0 - 9.5-16.4 HA3 GLY 110 - QD1 ILE 400 far 0 60 0 - 9.6-21.3 Violated in 1 structures by 0.02 A. Peak 3485 from c13no.peaks (6.54, 0.88, 12.75 ppm; 3.98 A): 1 out of 2 assignments used, quality = 0.99: QE TYR 52 + QD1 ILE 100 OK 99 100 100 99 1.7-3.7 240/3472=58, 2.2/3486=51...(12) QE TYR 52 - QD1 ILE 400 far 2 100 3 - 4.2-7.3 Violated in 0 structures by 0.00 A. Peak 3486 from c13no.peaks (6.83, 0.88, 12.75 ppm; 4.80 A increased from 4.27 A): 1 out of 2 assignments used, quality = 0.96: QD TYR 52 + QD1 ILE 100 OK 96 98 98 100 2.7-5.0 2.2/3485=90, 241/2728=77...(10) QD TYR 52 - QD1 ILE 400 far 0 98 0 - 5.6-8.3 Violated in 3 structures by 0.02 A. Peak 3487 from c13no.peaks (6.92, 0.88, 12.75 ppm; 4.92 A): 1 out of 7 assignments used, quality = 0.40: H LEU 96 + QD1 ILE 100 OK 40 95 43 99 4.7-6.4 4.5/3472=68, 4.8/2728=64...(8) HE22 GLN 59 - QD1 ILE 400 poor 9 99 25 35 3.1-14.5 ~851=20, 1673/3.2=10...(5) QD PHE 92 - QD1 ILE 100 far 2 100 3 - 5.2-8.2 QD PHE 92 - QD1 ILE 400 far 2 100 3 - 5.4-12.0 HE22 GLN 59 - QD1 ILE 100 far 2 99 3 - 4.8-9.9 H LEU 96 - QD1 ILE 400 far 0 95 0 - 6.0-12.3 HE22 GLN 107 - QD1 ILE 100 far 0 78 0 - 7.2-9.2 Violated in 14 structures by 0.39 A. Peak 3488 from c13no.peaks (7.37, 0.88, 12.75 ppm; 3.93 A): 1 out of 3 assignments used, quality = 1.00: H ILE 100 + QD1 ILE 100 OK 100 100 100 100 2.1-3.9 233/2.1=80, 3495/3.2=60...(19) H ARG 103 - QD1 ILE 100 far 0 98 0 - 6.0-6.8 H ILE 100 - QD1 ILE 400 far 0 100 0 - 7.1-13.8 Violated in 6 structures by 0.04 A. Peak 3489 from c13no.peaks (8.49, 0.88, 12.75 ppm; 4.75 A increased from 4.47 A): 1 out of 8 assignments used, quality = 0.99: H GLN 101 + QD1 ILE 100 OK 99 99 100 100 3.7-4.7 454/3488=78, 3491/2.1=72...(10) H GLN 59 - QD1 ILE 400 poor 20 100 20 - 3.8-14.1 H GLN 59 - QD1 ILE 100 far 2 100 3 - 4.7-8.2 H ALA 116 - QD1 ILE 400 far 2 89 3 - 5.0-15.1 H ALA 116 - QD1 ILE 100 far 0 89 0 - 6.9-10.0 H GLY 127 - QD1 ILE 100 far 0 100 0 - 7.1-13.5 H GLN 101 - QD1 ILE 400 far 0 99 0 - 7.2-13.5 H LEU 89 - QD1 ILE 400 far 0 85 0 - 7.4-18.9 Violated in 4 structures by 0.02 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 2.3-3.4 233=96, 3488/2.1=66...(17) H ARG 103 - HG13 ILE 100 far 0 89 0 - 5.7-6.5 Violated in 0 structures by 0.00 A. Peak 3491 from c13no.peaks (8.50, 1.17, 28.28 ppm; 4.82 A): 1 out of 6 assignments used, quality = 1.00: H GLN 101 + HG13 ILE 100 OK 100 100 100 100 4.2-4.8 454/233=87, 3494/2.9=81...(11) H GLN 59 - HG13 ILE 400 far 0 99 0 - 6.8-19.2 H GLN 59 - HG13 ILE 100 far 0 99 0 - 6.9-11.5 H GLY 127 - HG13 ILE 100 far 0 99 0 - 7.4-15.6 H ALA 116 - HG13 ILE 400 far 0 97 0 - 7.7-20.2 H ALA 116 - HG13 ILE 100 far 0 97 0 - 8.5-13.3 Violated in 0 structures by 0.00 A. Peak 3492 from c13no.peaks (7.37, 1.58, 28.28 ppm; 4.45 A increased from 3.75 A): 1 out of 3 assignments used, quality = 0.96: H ILE 100 + HG12 ILE 100 OK 96 96 100 100 2.1-4.3 233/1.8=92, 4.7=87...(20) H ARG 103 - HG12 ILE 100 far 0 89 0 - 5.8-7.2 H ILE 100 - HG12 ILE 400 far 0 96 0 - 9.6-17.9 Violated in 0 structures by 0.00 A. Peak 3493 from c13no.peaks (8.51, 1.58, 28.28 ppm; 5.25 A increased from 4.42 A): 1 out of 8 assignments used, quality = 0.93: H GLN 101 + HG12 ILE 100 OK 93 93 100 100 3.7-5.1 3494/2.9=89, 1677/3.2=87...(11) H GLN 59 - HG12 ILE 400 far 2 81 3 - 5.7-18.2 H GLN 59 - HG12 ILE 100 far 2 81 3 - 5.7-10.3 H ALA 116 - HG12 ILE 400 far 0 100 0 - 7.0-20.2 H LEU 89 - HG12 ILE 400 far 0 100 0 - 8.5-24.3 H ALA 116 - HG12 ILE 100 far 0 100 0 - 8.5-12.8 H GLY 127 - HG12 ILE 100 far 0 81 0 - 8.6-16.9 H GLN 101 - HG12 ILE 400 far 0 93 0 - 9.8-18.2 Violated in 0 structures by 0.00 A. Peak 3494 from c13no.peaks (8.51, 1.81, 38.78 ppm; 3.84 A): 1 out of 7 assignments used, quality = 0.99: H GLN 101 + HB ILE 100 OK 99 99 100 100 2.3-2.8 1136=77, 1677/2.1=67...(14) H GLN 59 - HB ILE 400 far 0 93 0 - 5.2-18.7 H ALA 116 - HB ILE 400 far 0 100 0 - 7.3-19.5 H GLN 59 - HB ILE 100 far 0 93 0 - 7.6-10.7 H LEU 89 - HB ILE 400 far 0 100 0 - 7.9-23.5 H GLY 127 - HB ILE 100 far 0 93 0 - 8.0-18.6 H ALA 116 - HB ILE 100 far 0 100 0 - 8.1-11.1 Violated in 0 structures by 0.00 A. Peak 3495 from c13no.peaks (7.37, 1.81, 38.78 ppm; 3.65 A): 1 out of 2 assignments used, quality = 1.00: H ILE 100 + HB ILE 100 OK 100 100 100 100 2.3-2.7 4.0=78, 233/2.9=60...(20) H ARG 103 - HB ILE 100 far 0 98 0 - 5.2-5.8 Violated in 0 structures by 0.00 A. Peak 3496 from c13no.peaks (7.37, 4.01, 63.38 ppm; 3.75 A): 2 out of 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 89 98 95 95 3.4-3.9 3.8/3455=41...(10) Violated in 0 structures by 0.00 A. Peak 3497 from c13no.peaks (8.06, 4.01, 63.38 ppm; 5.12 A): 1 out of 2 assignments used, quality = 0.65: H ALA 102 + HA ILE 100 OK 65 81 100 81 4.3-5.1 457/3.6=67, 230/3496=39 H GLY 106 - HA ILE 100 far 0 99 0 - 7.7-8.6 Violated in 0 structures by 0.00 A. Peak 3498 from c13no.peaks (8.51, 4.01, 63.38 ppm; 4.46 A): 1 out of 5 assignments used, quality = 0.99: H GLN 101 + HA ILE 100 OK 99 99 100 100 3.5-3.6 3.6=100 H GLY 127 - HA ILE 100 far 0 93 0 - 6.8-16.5 H GLN 59 - HA ILE 100 far 0 93 0 - 7.8-12.5 H ALA 116 - HA ILE 100 far 0 100 0 - 7.8-12.5 H GLN 59 - HA ILE 400 far 0 93 0 - 7.9-20.6 Violated in 0 structures by 0.00 A. Peak 3499 from c13no.peaks (8.92, 3.84, 44.13 ppm; 5.33 A): 0 out of 0 assignments used, quality = 0.00: Peak 3500 from c13no.peaks (0.54, 3.56, 60.67 ppm; 3.79 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + HA GLN 101 OK 100 100 100 100 1.8-2.8 3331=100, 3.1/3509=49...(30) Violated in 0 structures by 0.00 A. Peak 3501 from c13no.peaks (0.88, 3.56, 60.67 ppm; 3.35 A): 2 out of 9 assignments used, quality = 0.99: QQG VAL 104 + HA GLN 101 OK 94 95 100 99 1.5-2.5 3597=55, 3591/3331=44...(16) QG2 ILE 100 + HA GLN 101 OK 85 92 95 98 2.9-4.0 1609/3331=44...(20) QD1 LEU 122 - HA GLN 101 far 0 90 0 - 4.0-6.7 QD1 ILE 100 - HA GLN 101 far 0 100 0 - 5.7-6.0 QD2 LEU 122 - HA GLN 101 far 0 89 0 - 5.7-8.0 QG1 VAL 88 - HA GLN 401 far 0 78 0 - 6.9-17.4 QD1 ILE 100 - HA GLN 401 far 0 100 0 - 8.9-14.8 QG1 VAL 88 - HA GLN 101 far 0 78 0 - 8.9-12.0 QQG VAL 104 - HA GLN 401 far 0 95 0 - 9.9-16.8 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 2.9-5.1 2.1/3331=99, 1752=93...(26) QD2 LEU 96 - HA GLN 401 far 0 97 0 - 9.6-13.8 Violated in 6 structures by 0.03 A. Peak 3503 from c13no.peaks (0.55, 2.38, 34.43 ppm; 4.00 A): 1 out of 3 assignments used, quality = 0.93: QD1 LEU 96 + HG2 GLN 101 OK 93 93 100 100 1.7-3.8 4092/1.8=64, 3.1/4096=61...(34) QD1 LEU 96 - QG GLN 105 far 6 61 10 - 4.2-6.6 QD1 LEU 96 - HG2 GLN 401 far 0 93 0 - 9.3-15.8 Violated in 4 structures by 0.03 A. Peak 3504 from c13no.peaks (0.88, 2.38, 34.43 ppm; 3.92 A increased from 3.30 A): 3 out of 20 assignments used, quality = 0.98: QQG VAL 104 + HG2 GLN 101 OK 89 94 95 100 2.7-4.5 3596=87, 3517/3.0=47...(12) QQG VAL 104 + QG GLN 105 OK 58 62 98 96 2.0-4.3 3600/2.1=58...(7) QG2 ILE 100 + HG2 GLN 101 OK 54 92 60 97 3.4-6.1 1609/3503=48...(11) QG1 VAL 88 - HG2 GLN 401 far 0 78 0 - 4.9-17.1 QD1 ILE 100 - HG2 GLN 101 far 0 100 0 - 5.1-6.8 QG2 ILE 100 - QG GLN 105 far 0 60 0 - 5.3-7.4 QD1 LEU 122 - QG GLN 105 far 0 58 0 - 5.5-8.5 QD1 LEU 122 - HG2 GLN 101 far 0 90 0 - 6.0-8.5 QD2 LEU 122 - QG GLN 105 far 0 57 0 - 7.0-9.8 QD1 ILE 100 - HG2 GLN 401 far 0 100 0 - 7.3-14.8 QD2 LEU 122 - HG2 GLN 101 far 0 89 0 - 7.5-10.0 QD1 ILE 100 - QG GLN 105 far 0 70 0 - 7.7-9.6 QD2 LEU 86 - QG GLN 405 far 0 70 0 - 7.8-23.6 QG1 VAL 88 - HG2 GLN 101 far 0 78 0 - 8.2-12.2 QG2 ILE 100 - HG2 GLN 401 far 0 92 0 - 8.6-15.3 QQG VAL 104 - HG2 GLN 401 far 0 94 0 - 8.7-16.4 QQG VAL 104 - QG GLN 405 far 0 62 0 - 8.9-17.3 QD2 LEU 86 - HG2 GLN 401 far 0 100 0 - 9.0-24.7 QG1 VAL 88 - QG GLN 105 far 0 48 0 - 9.2-12.2 QG1 VAL 88 - QG GLN 405 far 0 48 0 - 9.2-17.7 Violated in 1 structures by 0.00 A. Peak 3505 from c13no.peaks (-0.08, 2.38, 34.43 ppm; 5.50 A increased from 5.36 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 96 + HG2 GLN 101 OK 100 100 100 100 3.0-5.6 2.1/3503=99, 3.1/4096=93...(31) QD2 LEU 96 - QG GLN 105 far 0 70 0 - 6.3-8.7 QD2 LEU 96 - HG2 GLN 401 far 0 100 0 - 8.1-13.3 Violated in 6 structures by 0.07 A. Peak 3506 from c13no.peaks (0.54, 2.06, 29.70 ppm; 4.61 A): 1 out of 3 assignments used, quality = 1.00: QD1 LEU 96 + HB2 GLN 101 OK 100 100 100 100 2.5-4.8 3331/3.0=80, 3513/1.8=76...(32) QD1 LEU 96 - HB2 GLU 125 far 0 84 0 - 8.8-14.7 QD1 LEU 96 - HB2 GLN 401 far 0 100 0 - 8.9-17.1 Violated in 6 structures by 0.05 A. Peak 3507 from c13no.peaks (-0.06, 2.06, 29.70 ppm; 5.50 A): 1 out of 3 assignments used, quality = 0.45: QD2 LEU 96 + HB2 GLN 101 OK 45 90 50 100 1.9-6.6 2.1/3506=94, 4064/1.8=82...(30) QD2 LEU 96 - HB2 GLN 401 far 0 90 0 - 7.8-14.6 QD2 LEU 96 - HB2 GLU 125 far 0 71 0 - 9.3-14.2 Violated in 20 structures by 0.90 A. Peak 3508 from c13no.peaks (1.95, 3.56, 60.67 ppm; 3.23 A): 1 out of 11 assignments used, quality = 1.00: * HB3 GLN 101 + HA GLN 101 OK 100 100 100 100 2.4-3.0 3.0=100 HB VAL 104 - HA GLN 101 far 11 92 13 - 1.9-4.7 HB3 GLU 81 - HA GLN 401 far 0 97 0 - 4.8-30.4 HB2 LEU 93 - HA GLN 101 far 0 83 0 - 5.2-7.5 HG LEU 122 - HA GLN 101 far 0 90 0 - 5.7-9.9 HG LEU 118 - HA GLN 101 far 0 90 0 - 6.6-8.8 HB3 GLU 125 - HA GLN 101 far 0 92 0 - 7.8-14.4 QB ARG 123 - HA GLN 101 far 0 76 0 - 8.9-11.4 QB ARG 123 - HA GLN 401 far 0 76 0 - 9.1-20.3 HG LEU 118 - HA GLN 401 far 0 90 0 - 9.3-22.9 HB2 GLU 53 - HA GLN 101 far 0 76 0 - 10.0-16.3 Violated in 0 structures by 0.00 A. Peak 3509 from c13no.peaks (1.54, 3.56, 60.67 ppm; 4.18 A increased from 3.93 A): 1 out of 5 assignments used, quality = 0.97: HB2 LEU 96 + HA GLN 101 OK 97 99 98 100 3.1-4.2 3.1/3331=68, 3339=64...(28) QB ALA 117 - HA GLN 401 far 9 90 10 - 3.9-20.9 QB ALA 117 - HA GLN 101 far 0 90 0 - 8.7-10.7 QG ARG 108 - HA GLN 101 far 0 97 0 - 9.3-11.7 QB ALA 63 - HA GLN 401 far 0 97 0 - 9.5-19.3 Violated in 0 structures by 0.00 A. Peak 3510 from c13no.peaks (1.95, 1.95, 29.70 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLN 101 + HB3 GLN 101 OK 100 100 - 100 HB3 GLU 125 + HB3 GLU 125 OK 61 61 - 100 Peak 3511 from c13no.peaks (2.37, 1.95, 29.70 ppm; 3.14 A increased from 2.96 A): 1 out of 13 assignments used, quality = 1.00: * HG2 GLN 101 + HB3 GLN 101 OK 100 100 100 100 2.3-3.0 3.0=100 QG GLN 105 - HB3 GLN 101 poor 15 60 25 - 2.8-5.2 HG2 GLU 114 - HB3 GLU 425 far 0 55 0 - 4.2-30.8 HB2 PRO 98 - HB3 GLN 101 far 0 63 0 - 4.8-7.1 HG2 GLU 114 - HB3 GLN 401 far 0 85 0 - 7.1-28.7 HB2 PRO 98 - HB3 GLU 125 far 0 38 0 - 7.4-18.9 HG2 GLU 85 - HB3 GLN 401 far 0 85 0 - 7.5-30.6 HB2 PRO 58 - HB3 GLN 101 far 0 78 0 - 7.7-11.3 QG GLN 105 - HB3 GLU 125 far 0 36 0 - 8.1-16.4 HB2 PRO 58 - HB3 GLN 401 far 0 78 0 - 8.2-20.7 HB2 PRO 98 - HB3 GLU 425 far 0 38 0 - 8.2-28.6 HG3 GLU 60 - HB3 GLU 425 far 0 58 0 - 9.5-26.6 HG2 GLN 101 - HB3 GLU 125 far 0 72 0 - 9.8-16.5 Violated in 0 structures by 0.00 A. Peak 3512 from c13no.peaks (0.90, 1.95, 29.70 ppm; 4.25 A increased from 3.58 A): 2 out of 26 assignments used, quality = 0.77: QQG VAL 104 + HB3 GLN 101 OK 71 71 100 100 2.7-4.2 3517/1.8=77...(15) QG2 ILE 100 + HB3 GLN 101 OK 22 100 23 99 4.5-5.9 1677/3531=57...(12) QD2 LEU 122 - HB3 GLU 125 poor 17 36 48 - 2.3-6.4 HB3 LEU 96 - HB3 GLN 101 far 13 76 18 - 3.6-6.7 QD1 LEU 122 - HB3 GLU 125 far 3 38 8 - 4.4-8.8 QG2 ILE 100 - HB3 GLU 125 far 0 72 0 - 4.9-10.3 QD1 ILE 100 - HB3 GLU 125 far 0 58 0 - 5.6-9.8 QD1 LEU 122 - HB3 GLN 101 far 0 63 0 - 5.6-8.2 QD1 ILE 100 - HB3 GLN 101 far 0 89 0 - 5.9-7.3 QD2 LEU 118 - HB3 GLN 401 far 0 87 0 - 6.0-22.5 QG1 VAL 88 - HB3 GLN 401 far 0 97 0 - 6.3-18.8 QQG VAL 104 - HB3 GLU 125 far 0 44 0 - 6.3-10.9 QD2 LEU 122 - HB3 GLN 101 far 0 60 0 - 6.5-9.0 QD2 LEU 118 - HB3 GLU 425 far 0 57 0 - 7.6-25.1 QD1 ILE 100 - HB3 GLN 401 far 0 89 0 - 8.1-15.5 QD2 LEU 118 - HB3 GLU 125 far 0 57 0 - 8.2-15.3 QD2 LEU 86 - HB3 GLN 401 far 0 99 0 - 8.2-26.6 HB3 LEU 96 - HB3 GLU 125 far 0 48 0 - 8.3-14.8 QQG VAL 104 - HB3 GLN 401 far 0 71 0 - 8.3-18.0 QD2 LEU 118 - HB3 GLN 101 far 0 87 0 - 9.1-11.2 QG2 ILE 100 - HB3 GLN 401 far 0 100 0 - 9.3-16.9 QQG VAL 104 - HB3 GLU 425 far 0 44 0 - 9.3-19.9 QG1 VAL 88 - HB3 GLN 101 far 0 97 0 - 9.5-13.4 QD1 LEU 122 - HB3 GLN 401 far 0 63 0 - 9.5-20.5 QD2 LEU 122 - HB3 GLN 401 far 0 60 0 - 9.7-21.6 QD1 ILE 100 - HB3 GLU 425 far 0 58 0 - 9.7-17.8 Violated in 0 structures by 0.00 A. Peak 3513 from c13no.peaks (0.55, 1.95, 29.70 ppm; 4.69 A): 1 out of 3 assignments used, quality = 0.99: QD1 LEU 96 + HB3 GLN 101 OK 99 99 100 100 3.5-4.5 3331/3.0=81, 4062/1.8=81...(29) QD1 LEU 96 - HB3 GLU 125 far 0 70 0 - 8.0-13.4 QD1 LEU 96 - HB3 GLN 401 far 0 99 0 - 9.2-17.3 Violated in 1 structures by 0.01 A. Peak 3515 from c13no.peaks (-0.05, 1.95, 29.70 ppm; 5.50 A): 1 out of 3 assignments used, quality = 0.32: QD2 LEU 96 + HB3 GLN 101 OK 32 85 38 100 3.3-6.6 2.1/3513=93, 3507/1.8=82...(28) QD2 LEU 96 - HB3 GLU 125 far 0 55 0 - 8.2-13.1 QD2 LEU 96 - HB3 GLN 401 far 0 85 0 - 8.5-14.9 Violated in 19 structures by 0.87 A. Peak 3516 from c13no.peaks (3.57, 1.95, 29.70 ppm; 3.85 A): 1 out of 2 assignments used, quality = 0.99: HA GLN 101 + HB3 GLN 101 OK 99 99 100 100 2.4-3.0 3.0=100 HA GLN 101 - HB3 GLU 125 far 0 71 0 - 7.8-14.4 Violated in 0 structures by 0.00 A. Peak 3517 from c13no.peaks (0.90, 2.06, 29.70 ppm; 4.25 A increased from 3.78 A): 1 out of 23 assignments used, quality = 0.70: QQG VAL 104 + HB2 GLN 101 OK 70 71 100 100 2.9-4.2 3512/1.8=59...(14) QG2 ILE 100 - HB2 GLN 101 poor 20 100 20 - 3.7-5.6 HB3 LEU 96 - HB2 GLN 101 far 13 76 18 - 3.6-6.9 QD2 LEU 122 - HB2 GLU 125 poor 9 44 20 - 2.1-7.8 QD1 LEU 122 - HB2 GLU 125 far 1 46 3 - 4.5-9.1 QD1 ILE 100 - HB2 GLN 101 far 0 89 0 - 5.2-7.4 QD1 LEU 122 - HB2 GLN 101 far 0 63 0 - 5.6-8.4 QD2 LEU 118 - HB2 GLN 401 far 0 87 0 - 5.7-22.7 QG2 ILE 100 - HB2 GLU 125 far 0 84 0 - 5.7-11.4 QG1 VAL 88 - HB2 GLN 401 far 0 97 0 - 5.8-19.5 QD2 LEU 122 - HB2 GLN 101 far 0 60 0 - 6.1-9.4 QD1 ILE 100 - HB2 GLU 125 far 0 69 0 - 6.2-11.0 QQG VAL 104 - HB2 GLU 125 far 0 53 0 - 6.7-11.4 QD1 ILE 100 - HB2 GLN 401 far 0 89 0 - 7.1-15.4 QD2 LEU 86 - HB2 GLN 401 far 0 99 0 - 7.6-26.8 QQG VAL 104 - HB2 GLN 401 far 0 71 0 - 7.8-17.5 QD2 LEU 118 - HB2 GLU 125 far 0 67 0 - 8.4-15.7 QD2 LEU 118 - HB2 GLN 101 far 0 87 0 - 8.6-11.1 QG2 ILE 100 - HB2 GLN 401 far 0 100 0 - 8.7-16.9 QD2 LEU 118 - HB2 GLU 425 far 0 67 0 - 9.0-26.3 QD1 LEU 122 - HB2 GLN 401 far 0 63 0 - 9.1-20.4 HB3 LEU 96 - HB2 GLU 125 far 0 57 0 - 9.2-16.3 QD1 ILE 100 - HB2 GLU 425 far 0 69 0 - 9.8-19.2 Violated in 0 structures by 0.00 A. Peak 3518 from c13no.peaks (4.76, 2.38, 34.43 ppm; 4.46 A): 0 out of 2 assignments used, quality = 0.00: HA PRO 97 - HG2 GLN 101 far 17 100 18 - 4.3-6.6 HA PRO 97 - QG GLN 105 far 0 71 0 - 8.2-10.2 Violated in 18 structures by 1.05 A. Peak 3521 from c13no.peaks (6.92, 3.56, 60.67 ppm; 5.50 A increased from 5.39 A): 1 out of 6 assignments used, quality = 0.63: H LEU 96 + HA GLN 101 OK 63 97 65 100 5.0-5.9 462=96, 3.3/3509=87...(16) QD PHE 92 - HA GLN 101 far 12 99 13 - 4.8-7.3 HE22 GLN 59 - HA GLN 401 far 0 97 0 - 6.2-21.2 HE22 GLN 107 - HA GLN 101 far 0 73 0 - 6.3-7.8 HE22 GLN 59 - HA GLN 101 far 0 97 0 - 7.7-13.9 QD PHE 92 - HA GLN 401 far 0 99 0 - 9.1-16.0 Violated in 9 structures by 0.10 A. Peak 3522 from c13no.peaks (7.36, 3.56, 60.67 ppm; 4.40 A): 2 out of 2 assignments used, quality = 1.00: H ARG 103 + HA GLN 101 OK 100 100 100 100 3.8-4.4 244=97, 230/3.6=75...(10) H ILE 100 + HA GLN 101 OK 35 99 35 100 4.9-5.2 231/2.9=89, 4102/4089=45...(9) Violated in 0 structures by 0.00 A. Peak 3523 from c13no.peaks (7.62, 3.56, 60.67 ppm; 5.08 A): 1 out of 6 assignments used, quality = 1.00: HE21 GLN 101 + HA GLN 101 OK 100 100 100 100 2.7-5.2 475=98, 3.5/656=84...(21) HE21 GLN 59 - HA GLN 401 far 12 99 13 - 4.8-22.0 H ALA 95 - HA GLN 101 far 0 97 0 - 6.0-8.0 HE21 GLN 59 - HA GLN 101 far 0 99 0 - 7.6-13.9 H LEU 122 - HA GLN 101 far 0 81 0 - 8.0-10.2 H GLY 57 - HA GLN 401 far 0 99 0 - 9.2-20.2 Violated in 1 structures by 0.01 A. Peak 3524 from c13no.peaks (8.51, 3.56, 60.67 ppm; 3.76 A): 1 out of 7 assignments used, quality = 0.99: H GLN 101 + HA GLN 101 OK 99 99 100 100 2.7-2.8 2.9=100 H ALA 116 - HA GLN 101 far 0 100 0 - 6.6-10.4 H ALA 116 - HA GLN 401 far 0 100 0 - 6.8-21.3 H GLN 59 - HA GLN 401 far 0 93 0 - 7.5-20.8 H GLN 59 - HA GLN 101 far 0 93 0 - 8.3-12.7 H GLY 127 - HA GLN 101 far 0 93 0 - 9.1-21.3 H LEU 89 - HA GLN 401 far 0 100 0 - 9.5-23.4 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 - 5.8-6.8 Violated in 0 structures by 0.00 A. Peak 3526 from c13no.peaks (7.98, 3.56, 60.67 ppm; 4.19 A): 1 out of 4 assignments used, quality = 0.90: H VAL 104 + HA GLN 101 OK 90 90 100 100 3.0-3.5 738=82, 486/244=49...(11) H ARG 124 - HA GLN 101 far 0 83 0 - 8.3-13.1 H GLY 121 - HA GLN 101 far 0 90 0 - 8.6-10.9 H GLY 121 - HA GLN 401 far 0 90 0 - 9.3-23.6 Violated in 0 structures by 0.00 A. Peak 3529 from c13no.peaks (7.36, 1.95, 29.70 ppm; 5.16 A increased from 4.59 A): 2 out of 4 assignments used, quality = 0.99: H ARG 103 + HB3 GLN 101 OK 98 99 100 99 4.6-5.2 458/1214=87, 244/3.0=82...(6) H ILE 100 + HB3 GLN 101 OK 55 100 55 100 4.2-6.0 231/3531=91, 4102/3.0=69...(8) H ARG 103 - HB3 GLU 125 far 12 70 18 - 4.5-12.4 H ILE 100 - HB3 GLU 125 far 9 72 13 - 4.9-13.4 Violated in 0 structures by 0.00 A. Peak 3530 from c13no.peaks (8.09, 1.95, 29.70 ppm; 4.21 A): 1 out of 4 assignments used, quality = 1.00: H ALA 102 + HB3 GLN 101 OK 100 100 100 100 2.2-3.5 1214=97, 1213/1.8=96...(8) H ALA 102 - HB3 GLU 125 far 0 71 0 - 5.8-14.9 H GLY 106 - HB3 GLN 101 far 0 83 0 - 6.1-8.2 H GLY 106 - HB3 GLU 125 far 0 53 0 - 7.1-16.7 Violated in 0 structures by 0.00 A. Peak 3531 from c13no.peaks (8.51, 1.95, 29.70 ppm; 3.74 A): 1 out of 8 assignments used, quality = 0.93: H GLN 101 + HB3 GLN 101 OK 93 93 100 100 2.3-3.6 4.0=80, 3535/1.8=71...(15) H GLY 127 - HB3 GLU 125 far 5 51 10 - 4.0-8.1 H ALA 116 - HB3 GLN 401 far 0 100 0 - 5.2-22.9 H GLN 101 - HB3 GLU 125 far 0 63 0 - 6.4-13.8 H GLN 59 - HB3 GLN 401 far 0 81 0 - 7.7-22.0 H LEU 89 - HB3 GLN 401 far 0 100 0 - 8.3-25.3 H ALA 116 - HB3 GLN 101 far 0 100 0 - 8.8-12.4 H GLY 127 - HB3 GLN 101 far 0 81 0 - 9.0-21.9 Violated in 0 structures by 0.00 A. Peak 3532 from c13no.peaks (7.36, 2.06, 29.70 ppm; 4.07 A): 2 out of 4 assignments used, quality = 0.60: H ILE 100 + HB2 GLN 101 OK 47 100 50 93 4.2-5.8 231/3535=66, 4102/3.0=43...(9) H ARG 103 + HB2 GLN 101 OK 25 99 28 93 4.3-5.3 230/1213=71, 244/3.0=56...(5) H ARG 103 - HB2 GLU 125 far 0 82 0 - 5.2-13.3 H ILE 100 - HB2 GLU 125 far 0 84 0 - 5.5-14.5 Violated in 15 structures by 0.37 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 2.0-3.2 1213=96, 1214/1.8=86...(8) H ALA 102 - HB2 GLU 125 far 0 77 0 - 6.0-15.7 H GLY 106 - HB2 GLN 101 far 0 65 0 - 6.8-8.4 H GLY 106 - HB2 GLU 125 far 0 49 0 - 7.2-17.2 H LEU 62 - HB2 GLN 101 far 0 68 0 - 9.5-15.4 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 15 83 18 - 2.3-8.8 H VAL 104 - HB2 GLN 101 far 0 81 0 - 4.7-5.6 H GLY 121 - HB2 GLU 125 far 0 62 0 - 5.9-14.3 H VAL 104 - HB2 GLU 125 far 0 62 0 - 6.3-14.3 H GLY 121 - HB2 GLN 401 far 0 81 0 - 6.6-25.0 H ALA 115 - HB2 GLN 401 far 0 100 0 - 6.7-25.2 H GLY 128 - HB2 GLN 101 far 0 100 0 - 7.7-24.8 H ALA 115 - HB2 GLN 101 far 0 100 0 - 8.8-13.9 H GLY 121 - HB2 GLU 425 far 0 62 0 - 9.3-28.5 H GLN 91 - HB2 GLN 101 far 0 65 0 - 9.8-13.4 H ALA 115 - HB2 GLU 425 far 0 84 0 - 9.9-28.8 Violated in 16 structures by 0.77 A. Peak 3535 from c13no.peaks (8.52, 2.06, 29.70 ppm; 3.78 A increased from 3.55 A): 1 out of 9 assignments used, quality = 0.78: H GLN 101 + HB2 GLN 101 OK 78 78 100 100 2.2-3.6 4.0=82, 3531/1.8=73...(16) H GLY 127 - HB2 GLU 125 poor 15 44 35 - 2.3-7.0 H ALA 116 - HB2 GLN 401 far 0 95 0 - 5.5-23.5 H GLN 101 - HB2 GLU 125 far 0 59 0 - 6.8-15.0 H GLN 59 - HB2 GLN 401 far 0 60 0 - 7.1-22.5 H LEU 89 - HB2 GLN 401 far 0 97 0 - 7.3-25.5 H GLY 127 - HB2 GLN 101 far 0 60 0 - 7.5-23.0 H ALA 116 - HB2 GLN 101 far 0 95 0 - 8.6-13.2 H GLN 59 - HB2 GLN 101 far 0 60 0 - 9.4-14.8 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 5 assignments used, quality = 1.00: H ARG 103 + HA ARG 103 OK 100 100 100 100 2.8-2.9 3.0=100 HZ2 TRP 72 - HA LEU 86 far 0 67 0 - 5.7-6.6 QE PHE 47 - HA LEU 86 far 0 63 0 - 6.8-7.7 H ILE 100 - HA ARG 103 far 0 100 0 - 6.8-7.8 H ILE 100 - HA LEU 386 far 0 68 0 - 9.9-30.5 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 5 assignments used, quality = 0.99: H VAL 104 + HA ARG 103 OK 99 99 100 100 3.5-3.6 3.6=100 H ARG 124 - HA ARG 103 far 0 63 0 - 5.9-11.2 H GLY 121 - HA ARG 103 far 0 99 0 - 8.5-10.8 H ALA 115 - HA ARG 103 far 0 65 0 - 9.6-14.2 H LEU 73 - HA LEU 86 far 0 54 0 - 10.0-11.1 Violated in 0 structures by 0.00 A. Peak 3539 from c13no.peaks (1.74, 1.74, 27.63 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 ARG 103 + HG3 ARG 103 OK 100 100 - 100 HG3 ARG 123 + HG3 ARG 123 OK 95 95 - 100 Peak 3540 from c13no.peaks (1.92, 1.92, 31.19 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 ARG 103 + HB3 ARG 103 OK 100 100 - 100 QB ARG 46 + QB ARG 46 OK 59 59 - 100 HB2 ARG 124 + HB2 ARG 124 OK 33 33 - 100 Peak 3541 from c13no.peaks (4.18, 1.92, 31.19 ppm; 3.63 A): 1 out of 12 assignments used, quality = 1.00: HA ARG 103 + HB3 ARG 103 OK 100 100 100 100 2.2-3.0 3.0=100 HA LEU 118 - HB3 ARG 103 far 0 97 0 - 4.5-8.5 HA LEU 86 - QB ARG 346 far 0 59 0 - 4.6-27.3 HA ARG 103 - HB2 ARG 124 far 0 46 0 - 5.7-13.9 HA PRO 98 - HB3 ARG 103 far 0 81 0 - 7.1-9.7 HA GLU 67 - QB ARG 46 far 0 29 0 - 7.2-10.2 HA2 GLY 57 - HB2 ARG 124 far 0 25 0 - 7.7-16.9 HA PRO 98 - HB2 ARG 424 far 0 31 0 - 8.5-28.5 HA GLU 67 - QB ARG 346 far 0 29 0 - 8.9-26.4 HA LEU 118 - HB2 ARG 124 far 0 42 0 - 8.9-13.0 HA2 GLY 57 - HB3 ARG 403 far 0 68 0 - 9.0-22.5 HA2 GLY 57 - HB2 ARG 424 far 0 25 0 - 9.6-24.6 Violated in 0 structures by 0.00 A. Peak 3543 from c13no.peaks (0.89, 2.00, 31.19 ppm; 3.32 A): 4 out of 7 assignments used, quality = 0.95: QD1 LEU 122 + HB2 ARG 103 OK 71 85 90 93 1.6-4.4 4007/3.4=29, 3556/1.8=27...(22) QQG VAL 104 + HB2 ARG 103 OK 55 90 75 81 2.8-4.5 3.2/3569=38, ~3567=18...(11) QD2 LEU 122 + HB2 ARG 103 OK 45 83 63 88 1.8-4.4 4008/3.4=30, 3556/1.8=20...(20) QG2 ILE 100 + HB2 ARG 103 OK 25 96 38 71 2.9-5.4 1676/3569=27...(9) QD2 LEU 118 - HB2 ARG 103 far 0 65 0 - 4.6-8.8 QD1 ILE 100 - HB2 ARG 103 far 0 99 0 - 5.3-7.2 QD2 LEU 118 - HB2 ARG 403 far 0 65 0 - 9.9-22.5 Violated in 1 structures by 0.00 A. Peak 3544 from c13no.peaks (4.18, 1.74, 27.63 ppm; 3.67 A increased from 3.45 A): 1 out of 10 assignments used, quality = 1.00: HA ARG 103 + HG3 ARG 103 OK 100 100 100 100 2.3-3.7 4.1=72, 3552/2.5=58...(17) HA PRO 98 - HG3 ARG 423 far 2 76 3 - 3.4-21.9 HA2 GLY 57 - HG3 ARG 123 far 0 64 0 - 4.5-9.9 HA LEU 118 - HG3 ARG 103 far 0 97 0 - 4.6-10.3 HA PRO 98 - HG3 ARG 103 far 0 81 0 - 5.7-9.9 HA2 GLY 57 - HG3 ARG 423 far 0 64 0 - 6.8-17.8 HA LEU 118 - HG3 ARG 123 far 0 94 0 - 6.9-9.7 HA ARG 103 - HG3 ARG 123 far 0 98 0 - 8.8-11.3 HA PRO 98 - HG3 ARG 123 far 0 76 0 - 9.0-13.5 HA2 GLY 57 - HG3 ARG 403 far 0 68 0 - 9.3-24.2 Violated in 4 structures by 0.01 A. Peak 3545 from c13no.peaks (4.18, 1.83, 27.63 ppm; 3.48 A): 2 out of 14 assignments used, quality = 0.97: HA ARG 103 + HG2 ARG 103 OK 92 100 93 100 3.1-4.2 3.0/448=69, 3544/1.8=67...(16) HA LEU 86 + HG LEU 86 OK 62 62 100 99 2.2-3.8 827/2.1=78, 4.3=54...(13) HA PRO 98 - HG2 ARG 423 far 2 74 3 - 3.7-22.0 HA2 GLY 57 - HG2 ARG 123 far 2 62 3 - 3.4-11.2 HA LEU 118 - HG2 ARG 103 far 0 97 0 - 5.1-10.1 HA PRO 98 - HG2 ARG 103 far 0 81 0 - 5.5-9.7 HA LEU 118 - HG2 ARG 123 far 0 92 0 - 7.4-9.3 HA2 GLY 57 - HG2 ARG 423 far 0 62 0 - 7.5-18.1 HA GLU 76 - HG LEU 386 far 0 60 0 - 8.2-31.6 HA PRO 98 - HG LEU 386 far 0 46 0 - 8.3-33.5 HA2 GLY 57 - HG2 ARG 403 far 0 68 0 - 8.6-23.4 HA ARG 103 - HG2 ARG 123 far 0 97 0 - 8.6-12.9 HA PRO 98 - HG2 ARG 123 far 0 74 0 - 8.8-14.2 HA LEU 118 - HG2 ARG 423 far 0 92 0 - 9.6-22.7 Violated in 0 structures by 0.00 A. Peak 3546 from c13no.peaks (0.89, 3.24, 43.81 ppm; 3.95 A increased from 3.16 A): 2 out of 14 assignments used, quality = 0.86: QD1 LEU 122 + QD ARG 103 OK 65 65 100 99 1.8-4.0 2.1/4008=68, 4007=54...(22) QD2 LEU 122 + QD ARG 103 OK 61 63 100 98 1.9-4.0 2.1/4007=64, 4008=58...(19) QG2 ILE 100 - QD ARG 103 far 15 100 15 - 3.0-6.2 QQG VAL 104 - QD ARG 103 poor 15 73 20 - 2.7-5.6 QD2 LEU 86 - QD ARG 346 far 2 96 3 - 4.3-24.6 QD1 ILE 100 - QD ARG 103 far 2 90 3 - 4.3-7.6 QD2 LEU 118 - QD ARG 103 far 0 85 0 - 4.9-8.9 HB3 LEU 96 - QD ARG 103 far 0 73 0 - 6.1-9.6 QG1 VAL 88 - QD ARG 346 far 0 92 0 - 7.4-19.5 QG1 VAL 88 - QD ARG 46 far 0 92 0 - 7.7-12.8 QD2 LEU 118 - QD ARG 403 far 0 85 0 - 9.0-22.4 QD1 ILE 100 - QD ARG 403 far 0 90 0 - 9.8-15.9 QG1 VAL 88 - QD ARG 403 far 0 97 0 - 9.9-19.3 Violated in 0 structures by 0.00 A. Peak 3547 from c13no.peaks (3.25, 1.83, 27.63 ppm; 3.32 A): 1 out of 13 assignments used, quality = 0.99: QD ARG 103 + HG2 ARG 103 OK 99 99 100 100 2.1-2.5 2.5=100 HD3 PRO 97 - HG2 ARG 123 far 0 86 0 - 4.7-10.7 QD ARG 124 - HG2 ARG 103 far 0 57 0 - 4.7-11.2 QD ARG 124 - HG2 ARG 123 far 0 52 0 - 4.8-8.4 QD ARG 46 - HG LEU 386 far 0 65 0 - 5.8-30.8 QD ARG 103 - HG2 ARG 123 far 0 94 0 - 5.8-9.6 HA LEU 73 - HG LEU 86 far 0 53 0 - 6.1-9.3 HD3 PRO 97 - HG2 ARG 423 far 0 86 0 - 6.6-15.6 HD3 PRO 97 - HG2 ARG 103 far 0 92 0 - 7.0-9.9 QD ARG 124 - HG2 ARG 423 far 0 52 0 - 7.9-22.7 HB2 PHE 47 - HG LEU 86 far 0 44 0 - 8.6-12.7 HD2 ARG 70 - HG LEU 86 far 0 42 0 - 9.1-13.9 HD2 ARG 70 - HG LEU 386 far 0 42 0 - 9.6-27.7 Violated in 0 structures by 0.00 A. Peak 3548 from c13no.peaks (4.00, 1.83, 27.63 ppm; 4.07 A increased from 3.83 A): 1 out of 14 assignments used, quality = 0.94: HA ILE 100 + HG2 ARG 103 OK 94 97 100 96 1.8-4.0 3549/1.8=65, 3455/3.0=56...(12) QA GLY 121 - HG2 ARG 123 poor 13 67 20 - 4.0-6.2 HA ILE 100 - HG2 ARG 123 far 9 92 10 - 3.9-8.5 HB3 SER 79 - HG LEU 386 far 0 65 0 - 5.5-28.1 HA ARG 46 - HG LEU 386 far 0 47 0 - 6.1-32.6 QA GLY 121 - HG2 ARG 103 far 0 73 0 - 6.1-9.1 HA GLN 105 - HG2 ARG 103 far 0 65 0 - 7.4-9.7 HB3 SER 79 - HG LEU 86 far 0 65 0 - 8.0-11.5 QA GLY 121 - HG2 ARG 423 far 0 67 0 - 8.4-20.7 HB3 SER 111 - HG LEU 86 far 0 63 0 - 8.8-12.7 HD2 PRO 75 - HG LEU 386 far 0 65 0 - 8.9-30.0 HA ILE 100 - HG2 ARG 423 far 0 92 0 - 9.4-18.7 HA PRO 112 - HG2 ARG 103 far 0 81 0 - 9.6-16.6 QA GLY 121 - HG2 ARG 403 far 0 73 0 - 9.7-22.8 Violated in 0 structures by 0.00 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 = 0.98: HA ILE 100 + HG3 ARG 103 OK 98 100 100 98 2.3-5.0 3548/1.8=85, 3455/3.0=67...(9) HA ILE 100 - HG3 ARG 123 far 17 98 18 - 3.6-7.5 HA ILE 100 - HG3 ARG 423 far 0 98 0 - 9.2-19.0 Violated in 2 structures by 0.03 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 2.1-2.5 2.5=100 QD ARG 103 - HG3 ARG 123 far 0 96 0 - 4.3-9.5 QD ARG 124 - HG3 ARG 123 far 0 54 0 - 5.1-8.1 QD ARG 124 - HG3 ARG 103 far 0 57 0 - 6.0-12.4 HD3 PRO 97 - HG3 ARG 123 far 0 88 0 - 6.1-10.2 HD3 PRO 97 - HG3 ARG 103 far 0 92 0 - 6.7-9.7 HD3 PRO 97 - HG3 ARG 423 far 0 88 0 - 7.5-16.2 QD ARG 124 - HG3 ARG 423 far 0 54 0 - 9.3-21.6 QD ARG 103 - HG3 ARG 423 far 0 96 0 - 9.5-21.8 Violated in 0 structures by 0.00 A. Peak 3551 from c13no.peaks (4.01, 3.24, 43.81 ppm; 3.63 A increased from 3.42 A): 1 out of 5 assignments used, quality = 0.55: HA ARG 46 + QD ARG 46 OK 55 61 98 93 1.8-3.7 4.4=56, 2.9/661=51...(5) HA ILE 100 - QD ARG 103 poor 20 100 20 - 2.4-5.2 HA GLN 71 - QD ARG 46 far 0 55 0 - 6.2-10.3 HB3 SER 79 - QD ARG 346 far 0 92 0 - 6.6-31.8 HB3 SER 111 - QD ARG 346 far 0 88 0 - 7.6-27.7 Violated in 3 structures by 0.00 A. Peak 3552 from c13no.peaks (4.17, 3.24, 43.81 ppm; 3.74 A): 1 out of 6 assignments used, quality = 0.98: HA ARG 103 + QD ARG 103 OK 98 99 100 100 1.8-4.3 445=85, 3544/2.5=62...(15) HA LEU 118 - QD ARG 103 far 2 87 3 - 4.2-9.2 HA GLU 99 - QD ARG 103 lone 1 76 33 3 3.0-7.5 2031/3560=2 HA LEU 86 - QD ARG 346 far 0 85 0 - 4.8-30.0 HA PRO 98 - QD ARG 103 far 0 95 0 - 6.0-9.6 HA PRO 98 - QD ARG 403 far 0 95 0 - 9.7-23.1 Violated in 2 structures by 0.04 A. Peak 3554 from c13no.peaks (0.89, 1.74, 27.63 ppm; 4.10 A increased from 3.28 A): 7 out of 22 assignments used, quality = 0.98: QD1 LEU 122 + HG3 ARG 103 OK 61 65 95 99 1.8-4.7 4007/2.5=42, ~4008=41...(19) QD1 ILE 100 + HG3 ARG 123 OK 56 86 85 77 2.8-5.1 2729/2.5=61, 3484/4.0=30...(4) QD2 LEU 122 + HG3 ARG 103 OK 56 63 93 96 1.8-4.6 4008/2.5=42, ~4007=40...(17) QG2 ILE 100 + HG3 ARG 103 OK 40 100 45 90 3.1-5.7 3.2/3549=52, ~3548=38...(8) QQG VAL 104 + HG3 ARG 103 OK 40 73 60 90 1.9-6.0 4.9/3544=42, ~3569=26...(10) QD2 LEU 122 + HG3 ARG 123 OK 26 59 50 89 2.6-7.8 4039/2.5=78, 5.0/3563=37...(5) QG2 ILE 100 + HG3 ARG 123 OK 21 98 40 53 3.1-6.0 ~2729=32, ~4026=18...(7) QD1 LEU 122 - HG3 ARG 123 poor 20 61 43 75 2.0-7.0 ~4039=48, 5.0/3563=37...(5) QD2 LEU 118 - HG3 ARG 103 far 0 85 0 - 4.9-10.1 QD1 ILE 100 - HG3 ARG 103 far 0 90 0 - 5.2-7.4 QQG VAL 104 - HG3 ARG 123 far 0 69 0 - 5.5-8.4 HB3 LEU 96 - HG3 ARG 123 far 0 69 0 - 5.9-9.0 HB3 LEU 96 - HG3 ARG 103 far 0 73 0 - 6.3-9.1 QD1 ILE 100 - HG3 ARG 423 far 0 86 0 - 7.0-12.5 HB3 LEU 96 - HG3 ARG 423 far 0 69 0 - 7.4-17.4 QG2 ILE 100 - HG3 ARG 423 far 0 98 0 - 8.0-14.5 QQG VAL 104 - HG3 ARG 423 far 0 69 0 - 8.2-15.5 QD2 LEU 118 - HG3 ARG 123 far 0 81 0 - 8.5-10.7 QD1 LEU 122 - HG3 ARG 423 far 0 61 0 - 9.5-17.7 QD2 LEU 122 - HG3 ARG 423 far 0 59 0 - 9.6-19.6 QD2 LEU 118 - HG3 ARG 403 far 0 85 0 - 9.7-24.0 QD2 LEU 118 - HG3 ARG 423 far 0 81 0 - 9.7-19.8 Violated in 0 structures by 0.00 A. Peak 3555 from c13no.peaks (0.88, 1.83, 27.63 ppm; 3.07 A): 3 out of 24 assignments used, quality = 0.94: 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 61 96 73 89 1.8-4.3 4007/2.5=33...(16) QD2 LEU 122 + HG2 ARG 103 OK 60 95 75 84 1.6-4.5 4008/2.5=35, ~4007=21...(16) QQG VAL 104 - HG2 ARG 103 far 17 98 18 - 1.9-5.9 QD1 ILE 100 - HG2 ARG 123 poor 14 97 25 58 1.9-5.4 2729/2.5=37, 3484/4.0=16...(6) QG2 ILE 100 - HG2 ARG 103 far 11 85 13 - 3.2-5.4 QD1 LEU 122 - HG2 ARG 123 far 9 90 10 - 3.4-6.8 QD2 LEU 122 - HG2 ARG 123 far 9 89 10 - 2.2-7.0 QG2 ILE 100 - HG2 ARG 123 far 2 78 3 - 3.0-7.1 QD1 ILE 100 - HG2 ARG 103 far 0 100 0 - 5.2-6.7 QQG VAL 104 - HG2 ARG 123 far 0 93 0 - 5.3-8.5 QD1 ILE 100 - HG2 ARG 423 far 0 97 0 - 6.1-12.2 QG1 VAL 88 - HG LEU 86 far 0 37 0 - 7.2-8.9 QG2 ILE 100 - HG2 ARG 423 far 0 78 0 - 8.1-14.3 QG2 VAL 77 - HG LEU 86 far 0 64 0 - 8.5-11.4 QG1 VAL 88 - HG LEU 386 far 0 37 0 - 8.6-16.3 QQG VAL 104 - HG2 ARG 423 far 0 93 0 - 8.6-16.5 QG1 VAL 77 - HG LEU 86 far 0 44 0 - 9.3-13.8 QD2 LEU 86 - HG LEU 386 far 0 61 0 - 9.3-21.2 QD1 LEU 122 - HG2 ARG 423 far 0 90 0 - 9.4-18.0 QD2 LEU 122 - HG2 ARG 423 far 0 89 0 - 9.6-19.6 QG1 VAL 88 - HG2 ARG 403 far 0 68 0 - 9.9-20.8 QG2 VAL 77 - HG LEU 386 far 0 64 0 - 9.9-27.3 Violated in 0 structures by 0.00 A. Peak 3556 from c13no.peaks (0.88, 1.92, 31.19 ppm; 3.66 A increased from 3.45 A): 3 out of 15 assignments used, quality = 0.98: QD1 LEU 122 + HB3 ARG 103 OK 90 96 98 97 1.8-4.2 4007/3.4=41, 3543/1.8=29...(23) QD2 LEU 122 + HB3 ARG 103 OK 67 95 75 94 1.7-4.6 4008/3.4=42, ~4007=24...(21) QQG VAL 104 + HB3 ARG 103 OK 43 98 50 88 3.0-5.2 3.2/3567=38, ~3569=29...(9) QG2 ILE 100 - HB3 ARG 103 far 15 85 18 - 3.3-5.8 QD2 LEU 122 - HB2 ARG 124 poor 8 40 20 - 3.0-6.9 QD2 LEU 86 - QB ARG 346 far 0 58 0 - 4.3-22.4 QD1 LEU 122 - HB2 ARG 124 far 0 40 0 - 5.3-8.9 QD1 ILE 100 - HB3 ARG 103 far 0 100 0 - 5.5-7.7 QD1 ILE 100 - HB2 ARG 124 far 0 46 0 - 5.8-10.1 QG2 ILE 100 - HB2 ARG 124 far 0 33 0 - 6.2-10.6 QG1 VAL 88 - QB ARG 346 far 0 35 0 - 6.3-17.3 QQG VAL 104 - HB2 ARG 124 far 0 43 0 - 6.8-11.5 QG1 VAL 88 - QB ARG 46 far 0 35 0 - 8.8-10.8 QD2 LEU 86 - QB ARG 46 far 0 58 0 - 9.6-12.9 Violated in 0 structures by 0.00 A. Peak 3557 from c13no.peaks (1.34, 4.18, 58.27 ppm; 3.63 A): 1 out of 6 assignments used, quality = 0.69: HB3 LEU 86 + HA LEU 86 OK 69 69 100 100 2.3-3.0 2.9=100 HB3 LEU 89 - HA LEU 86 far 3 68 5 - 3.6-7.1 HB3 LEU 65 - HA LEU 86 far 0 62 0 - 8.8-10.4 HB3 LEU 62 - HA LEU 386 far 0 45 0 - 9.5-18.3 HB3 LEU 62 - HA LEU 86 far 0 45 0 - 9.6-13.8 Violated in 0 structures by 0.00 A. Peak 3558 from c13no.peaks (1.45, 4.18, 58.27 ppm; 3.88 A): 1 out of 6 assignments used, quality = 0.91: QB ALA 102 + HA ARG 103 OK 91 100 100 91 3.7-3.9 242/3.0=74, ~230=28...(5) HB3 LEU 118 - HA ARG 103 far 2 85 3 - 4.4-8.5 QB ALA 102 - HA LEU 386 far 0 69 0 - 8.6-28.9 QB ALA 42 - HA LEU 386 far 0 68 0 - 8.9-29.5 QB ALA 55 - HA ARG 403 far 0 93 0 - 9.6-23.3 Violated in 1 structures by 0.00 A. Peak 3559 from c13no.peaks (0.89, 4.18, 58.27 ppm; 3.88 A increased from 3.10 A): 4 out of 12 assignments used, quality = 0.95: QD2 LEU 86 + HA LEU 86 OK 69 69 100 100 2.2-4.0 827=99, 2.1/825=67...(12) QQG VAL 104 + HA ARG 103 OK 53 90 60 98 4.3-5.1 726/3.6=52, 4.9=50...(14) QD1 LEU 122 + HA ARG 103 OK 52 85 68 90 3.1-5.4 4007/3552=37...(15) QD2 LEU 122 + HA ARG 103 OK 32 83 45 86 3.1-6.3 4008/3552=38...(13) QG2 ILE 100 - HA ARG 103 far 0 96 0 - 5.5-6.5 QD2 LEU 118 - HA ARG 103 far 0 65 0 - 5.7-8.8 QG1 VAL 88 - HA LEU 86 far 0 52 0 - 6.2-7.6 QD1 ILE 100 - HA ARG 103 far 0 99 0 - 7.7-8.6 QG1 VAL 88 - HA LEU 386 far 0 52 0 - 8.1-15.1 QQG VAL 104 - HA LEU 86 far 0 57 0 - 9.6-12.7 QD2 LEU 86 - HA LEU 386 far 0 69 0 - 9.8-20.9 Violated in 0 structures by 0.00 A. Peak 3560 from c13no.peaks (7.37, 3.24, 43.81 ppm; 4.48 A increased from 4.22 A): 1 out of 6 assignments used, quality = 0.97: H ARG 103 + QD ARG 103 OK 97 97 100 100 2.3-4.6 3562/2.5=78, 3.0/3552=76...(17) H ILE 100 - QD ARG 103 far 5 100 5 - 4.7-7.4 H TRP 72 - QD ARG 46 far 0 75 0 - 6.4-10.1 QE PHE 47 - QD ARG 46 far 0 97 0 - 6.7-9.6 H GLU 67 - QD ARG 46 far 0 75 0 - 7.1-12.5 HZ2 TRP 72 - QD ARG 346 far 0 97 0 - 9.2-32.6 Violated in 2 structures by 0.01 A. Peak 3561 from c13no.peaks (7.98, 3.24, 43.81 ppm; 4.72 A increased from 4.44 A): 1 out of 7 assignments used, quality = 0.96: H VAL 104 + QD ARG 103 OK 96 97 100 100 3.6-4.8 729=79, 3.6/3552=73...(15) H GLY 121 - QD ARG 103 far 7 97 8 - 3.6-9.2 H ARG 124 - QD ARG 103 poor 7 71 33 31 2.0-8.8 1340/4008=18...(3) H ARG 70 - QD ARG 46 far 0 87 0 - 6.3-11.6 H GLU 41 - QD ARG 46 far 0 88 0 - 7.8-9.1 H LEU 73 - QD ARG 46 far 0 87 0 - 8.1-11.3 H GLY 121 - QD ARG 403 far 0 97 0 - 9.5-23.4 Violated in 4 structures by 0.01 A. Peak 3562 from c13no.peaks (7.38, 1.74, 27.63 ppm; 3.84 A): 1 out of 6 assignments used, quality = 0.85: H ARG 103 + HG3 ARG 103 OK 85 85 100 100 1.7-4.0 3.0/3544=61, 3564/1.8=57...(15) H ILE 100 - HG3 ARG 103 far 14 93 15 - 4.2-7.4 H ILE 100 - HG3 ARG 123 far 0 89 0 - 4.8-9.3 H ILE 100 - HG3 ARG 423 far 0 89 0 - 6.5-18.6 H ARG 103 - HG3 ARG 123 far 0 81 0 - 7.5-10.7 H ARG 103 - HG3 ARG 423 far 0 81 0 - 9.5-23.1 Violated in 2 structures by 0.01 A. Peak 3563 from c13no.peaks (7.82, 1.74, 27.63 ppm; 4.09 A): 1 out of 9 assignments used, quality = 0.93: H ARG 123 + HG3 ARG 123 OK 93 93 100 100 1.8-4.2 3565/1.8=79, 4048/2.5=79...(11) H ARG 123 - HG3 ARG 103 far 12 97 13 - 4.3-8.0 H LEU 118 - HG3 ARG 103 far 0 87 0 - 5.1-11.8 H LEU 118 - HG3 ARG 123 far 0 83 0 - 7.8-10.2 H ALA 61 - HG3 ARG 423 far 0 64 0 - 8.2-18.0 H GLU 114 - HG3 ARG 423 far 0 89 0 - 8.7-22.7 H LEU 118 - HG3 ARG 423 far 0 83 0 - 9.0-21.4 H ALA 61 - HG3 ARG 123 far 0 64 0 - 9.1-13.8 H ARG 123 - HG3 ARG 423 far 0 93 0 - 9.9-19.5 Violated in 2 structures by 0.04 A. Peak 3564 from c13no.peaks (7.38, 1.83, 27.63 ppm; 3.96 A): 2 out of 9 assignments used, quality = 0.85: H ARG 103 + HG2 ARG 103 OK 81 85 95 100 1.9-4.3 3562/1.8=79, 3.8/448=68...(14) HZ2 TRP 72 + HG LEU 86 OK 21 60 35 98 2.5-6.3 193/2.1=57, 194/2.1=54...(13) HH2 TRP 72 - HG LEU 86 poor 14 44 33 - 2.5-6.9 H ILE 100 - HG2 ARG 103 far 7 93 8 - 4.0-6.7 H ILE 100 - HG2 ARG 123 far 2 87 3 - 4.6-10.1 QE PHE 47 - HG LEU 86 far 0 63 0 - 6.0-9.0 H ILE 100 - HG2 ARG 423 far 0 87 0 - 6.5-18.5 H ARG 103 - HG2 ARG 123 far 0 78 0 - 7.5-12.0 H ARG 103 - HG2 ARG 423 far 0 78 0 - 9.2-22.1 Violated in 1 structures by 0.01 A. Peak 3565 from c13no.peaks (7.82, 1.83, 27.63 ppm; 3.95 A): 1 out of 8 assignments used, quality = 0.91: H ARG 123 + HG2 ARG 123 OK 91 91 100 100 1.9-4.0 4048/2.5=75, 4043/1.8=73...(9) H ARG 123 - HG2 ARG 103 far 14 97 15 - 3.0-7.4 H LEU 118 - HG2 ARG 103 far 0 87 0 - 5.3-11.4 H LEU 118 - HG2 ARG 123 far 0 80 0 - 7.9-10.2 H ALA 61 - HG2 ARG 423 far 0 62 0 - 8.3-18.2 H LEU 118 - HG2 ARG 423 far 0 80 0 - 8.6-21.7 H ALA 61 - HG2 ARG 123 far 0 62 0 - 8.9-15.2 H GLU 114 - HG2 ARG 423 far 0 87 0 - 9.4-22.6 Violated in 1 structures by 0.00 A. Peak 3566 from c13no.peaks (7.36, 1.92, 31.19 ppm; 3.68 A): 1 out of 10 assignments used, quality = 1.00: H ARG 103 + HB3 ARG 103 OK 100 100 100 100 2.1-3.6 3.8=93, 3568/1.8=76...(16) H ILE 100 - HB3 ARG 103 far 0 100 0 - 4.5-7.6 H ARG 103 - HB2 ARG 124 far 0 46 0 - 6.5-14.3 H ILE 100 - HB2 ARG 124 far 0 45 0 - 6.7-14.3 H TRP 72 - QB ARG 46 far 0 55 0 - 7.0-8.9 QE PHE 47 - QB ARG 46 far 0 56 0 - 7.2-7.6 H GLU 67 - QB ARG 46 far 0 29 0 - 7.3-9.9 QE PHE 47 - QB ARG 346 far 0 56 0 - 9.4-22.8 HZ2 TRP 72 - QB ARG 346 far 0 59 0 - 9.7-30.0 H GLU 67 - QB ARG 346 far 0 29 0 - 9.8-24.5 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 9 assignments used, quality = 0.97: H VAL 104 + HB3 ARG 103 OK 96 97 100 99 2.3-4.2 4.4=75, 3569/1.8=75...(15) H ARG 124 + HB2 ARG 124 OK 26 26 100 100 2.4-4.0 4.0=93, 1338/1.8=57...(8) H ARG 124 - HB3 ARG 103 far 11 71 15 - 4.0-9.0 H GLY 121 - HB3 ARG 103 far 0 97 0 - 6.6-9.5 H ARG 70 - QB ARG 46 far 0 52 0 - 7.2-9.6 H VAL 104 - HB2 ARG 124 far 0 41 0 - 7.3-14.4 H GLY 121 - HB2 ARG 124 far 0 41 0 - 7.8-10.8 H GLU 41 - QB ARG 46 far 0 53 0 - 8.5-9.4 H LEU 73 - QB ARG 46 far 0 52 0 - 8.5-10.4 Violated in 0 structures by 0.00 A. Peak 3568 from c13no.peaks (7.36, 2.00, 31.19 ppm; 3.58 A): 1 out of 2 assignments used, quality = 1.00: H ARG 103 + HB2 ARG 103 OK 100 100 100 100 2.1-3.6 3.8=85, 3566/1.8=70...(18) H ILE 100 - HB2 ARG 103 far 0 100 0 - 4.4-6.6 Violated in 1 structures by 0.00 A. Peak 3569 from c13no.peaks (7.98, 2.00, 31.19 ppm; 3.98 A): 1 out of 3 assignments used, quality = 0.96: H VAL 104 + HB2 ARG 103 OK 96 97 100 99 2.0-3.9 4.4=76, 486/3568=61...(16) H ARG 124 - HB2 ARG 103 far 12 71 18 - 4.1-9.2 H GLY 121 - HB2 ARG 103 far 0 97 0 - 6.3-9.7 Violated in 0 structures by 0.00 A. Peak 3570 from c13no.peaks (4.17, 3.80, 65.63 ppm; 4.90 A): 2 out of 5 assignments used, quality = 0.95: HA ARG 103 + HA VAL 104 OK 93 93 100 99 4.6-4.8 3.0/3572=57, ~486=49...(14) HA LEU 118 + HA VAL 104 OK 33 73 45 99 4.4-6.6 4.0/3941=71, 3.0/3586=69...(10) HA GLU 99 - HA VAL 104 far 0 89 0 - 8.1-10.1 HA PRO 98 - HA VAL 104 far 0 99 0 - 8.8-10.5 HA PRO 98 - HA VAL 404 far 0 99 0 - 9.8-26.3 Violated in 0 structures by 0.00 A. Peak 3571 from c13no.peaks (6.90, 3.80, 65.63 ppm; 5.30 A): 1 out of 5 assignments used, quality = 1.00: HE22 GLN 107 + HA VAL 104 OK 100 100 100 100 1.7-3.2 488=100, 1.7/489=97...(12) HZ PHE 92 - HA VAL 104 far 0 99 0 - 6.3-9.7 QD PHE 92 - HA VAL 104 far 0 87 0 - 6.8-9.3 HE22 GLN 59 - HA VAL 104 far 0 93 0 - 7.6-13.0 HE22 GLN 59 - HA VAL 404 far 0 93 0 - 9.8-22.9 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 5.0-5.3 486/3.0=99, 495/3.6=83...(11) H ILE 100 - HA VAL 104 far 0 100 0 - 7.9-9.1 Violated in 0 structures by 0.00 A. Peak 3573 from c13no.peaks (7.48, 3.80, 65.63 ppm; 4.52 A): 2 out of 3 assignments used, quality = 1.00: HE21 GLN 107 + HA VAL 104 OK 100 100 100 100 1.8-4.3 489=100, 1.7/488=81...(13) H GLN 107 + HA VAL 104 OK 80 81 100 99 2.8-3.7 528=68, 4.4/3588=47...(10) H SER 111 - HA VAL 104 far 0 60 0 - 6.3-10.3 Violated in 0 structures by 0.00 A. Peak 3574 from c13no.peaks (7.98, 3.80, 65.63 ppm; 3.84 A): 1 out of 3 assignments used, quality = 0.97: H VAL 104 + HA VAL 104 OK 97 97 100 100 2.7-2.9 3.0=100 H GLY 121 - HA VAL 104 far 0 97 0 - 6.4-8.9 H ARG 124 - HA VAL 104 far 0 71 0 - 7.4-11.6 Violated in 0 structures by 0.00 A. Peak 3575 from c13no.peaks (8.58, 3.80, 65.63 ppm; 4.39 A): 1 out of 1 assignment used, quality = 1.00: H GLN 105 + HA VAL 104 OK 100 100 100 100 3.4-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 3576 from c13no.peaks (7.98, 1.97, 32.55 ppm; 3.80 A increased from 3.58 A): 1 out of 7 assignments used, quality = 0.96: H VAL 104 + HB VAL 104 OK 96 97 100 100 2.1-3.6 728=97, 726/1.9=72...(7) H GLY 121 - HB3 PRO 398 far 0 68 0 - 4.4-26.8 H GLY 121 - HB VAL 104 far 0 97 0 - 5.4-9.5 H ARG 124 - HB VAL 104 far 0 71 0 - 7.0-12.6 H VAL 104 - HB3 PRO 98 far 0 68 0 - 7.6-10.0 H ARG 124 - HB3 PRO 398 far 0 45 0 - 7.8-26.8 H ARG 124 - HB3 PRO 98 far 0 45 0 - 8.7-15.9 Violated in 0 structures by 0.00 A. Peak 3577 from c13no.peaks (8.58, 1.97, 32.55 ppm; 4.18 A increased from 3.94 A): 1 out of 3 assignments used, quality = 1.00: H GLN 105 + HB VAL 104 OK 100 100 100 100 2.9-4.2 1219/1.9=93, 4.4=84...(10) H GLN 105 - HB3 PRO 98 far 0 74 0 - 8.2-10.4 H GLU 60 - HB VAL 404 far 0 100 0 - 8.6-20.3 Violated in 2 structures by 0.00 A. Peak 3578 from c13no.peaks (4.17, 0.87, 22.46 ppm; 4.87 A increased from 3.90 A): 2 out of 10 assignments used, quality = 0.97: HA ARG 103 + QQG VAL 104 OK 93 93 100 100 4.3-5.1 4.9=100 HA LEU 118 + QQG VAL 104 OK 64 73 90 98 3.6-5.5 3.0/3593=87, ~3586=44...(10) HA PRO 98 - QQG VAL 104 far 5 99 5 - 5.3-6.6 HA GLU 99 - QQG VAL 104 far 2 89 3 - 5.5-7.1 HA PRO 98 - QQG VAL 404 far 0 99 0 - 7.4-18.9 HA LEU 118 - QQG VAL 404 far 0 73 0 - 8.7-18.0 HA PHE 50 - QQG VAL 104 far 0 65 0 - 9.1-12.9 HA PHE 50 - QQG VAL 404 far 0 65 0 - 9.2-15.5 HA LEU 86 - QQG VAL 104 far 0 78 0 - 9.6-12.7 HA GLU 99 - QQG VAL 404 far 0 89 0 - 9.9-19.6 Violated in 0 structures by 0.00 A. Peak 3579 from c13no.peaks (6.93, 0.87, 22.46 ppm; 4.71 A): 3 out of 7 assignments used, quality = 0.98: QD PHE 92 + QQG VAL 104 OK 88 98 93 97 3.2-5.3 148/3591=76, 2.2/3580=69...(4) HE22 GLN 107 + QQG VAL 104 OK 63 65 98 99 2.8-4.5 ~489=58, 1.7/1240=55...(11) H LEU 96 + QQG VAL 104 OK 53 99 55 97 4.4-5.7 4.5/3591=67...(7) HE22 GLN 59 - QQG VAL 104 far 7 95 8 - 4.7-8.7 HE22 GLN 59 - QQG VAL 404 far 2 95 3 - 5.1-15.6 H LEU 96 - QQG VAL 404 far 0 99 0 - 7.0-13.9 QD PHE 92 - QQG VAL 404 far 0 98 0 - 7.4-11.4 Violated in 0 structures by 0.00 A. Peak 3580 from c13no.peaks (7.05, 0.87, 22.46 ppm; 4.97 A): 1 out of 6 assignments used, quality = 0.98: QE PHE 92 + QQG VAL 104 OK 98 100 100 98 2.3-4.4 165/3591=84, 167/3592=65...(5) HD2 HIS 51 - QQG VAL 404 far 0 90 0 - 6.2-14.2 QE PHE 92 - QQG VAL 404 far 0 100 0 - 6.3-10.7 HD2 HIS 51 - QQG VAL 104 far 0 90 0 - 6.5-10.6 QD PHE 50 - QQG VAL 104 far 0 60 0 - 7.4-9.9 QD PHE 50 - QQG VAL 404 far 0 60 0 - 8.9-12.6 Violated in 0 structures by 0.00 A. Peak 3581 from c13no.peaks (8.58, 0.87, 22.46 ppm; 3.88 A): 1 out of 3 assignments used, quality = 1.00: H GLN 105 + QQG VAL 104 OK 100 100 100 100 1.8-2.6 3.5=100 H GLU 60 - QQG VAL 404 far 0 100 0 - 5.5-15.3 H GLU 60 - QQG VAL 104 far 0 100 0 - 7.6-10.9 Violated in 0 structures by 0.00 A. Peak 3582 from c13no.peaks (7.97, 0.87, 22.46 ppm; 3.28 A): 1 out of 6 assignments used, quality = 1.00: H VAL 104 + QQG VAL 104 OK 100 100 100 100 1.7-2.8 3.2=100 H ALA 115 - QQG VAL 104 far 4 81 5 - 3.7-5.6 H GLY 121 - QQG VAL 104 far 0 100 0 - 4.2-6.7 H GLY 128 - QQG VAL 104 far 0 63 0 - 6.3-16.6 H ALA 115 - QQG VAL 404 far 0 81 0 - 6.7-15.8 H GLY 121 - QQG VAL 404 far 0 100 0 - 8.6-17.5 Violated in 0 structures by 0.00 A. Peak 3583 from c13no.peaks (7.37, 0.87, 22.46 ppm; 4.64 A): 2 out of 4 assignments used, quality = 0.99: H ARG 103 + QQG VAL 104 OK 97 97 100 100 3.1-4.4 486/3.2=86, 495/1219=69...(17) H ILE 100 + QQG VAL 104 OK 70 100 78 91 4.5-5.6 284/3592=47, 234/3591=35...(9) QE PHE 47 - QQG VAL 104 far 0 100 0 - 8.6-10.2 H ILE 100 - QQG VAL 404 far 0 100 0 - 9.0-17.0 Violated in 0 structures by 0.00 A. Peak 3584 from c13no.peaks (7.47, 0.87, 22.46 ppm; 5.03 A): 2 out of 4 assignments used, quality = 1.00: HE21 GLN 107 + QQG VAL 104 OK 96 96 100 100 3.3-5.3 489/2.3=83, ~488=65...(13) H GLN 107 + QQG VAL 104 OK 95 96 100 99 3.4-4.3 528/2.3=86, 509/1219=60...(8) H SER 111 - QQG VAL 104 poor 10 83 48 26 4.3-6.7 1263/1681=20...(3) H SER 111 - QQG VAL 404 far 0 83 0 - 8.6-17.3 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 3 assignments used, quality = 0.00: H LEU 122 - QQG VAL 104 lone 12 89 80 17 4.0-6.3 617/1322=9, 616/3946=8 HE21 GLN 64 - QQG VAL 404 far 0 97 0 - 7.1-16.5 H LEU 122 - QQG VAL 404 far 0 89 0 - 9.6-17.0 Violated in 8 structures by 0.13 A. Peak 3586 from c13no.peaks (1.47, 3.80, 65.63 ppm; 4.75 A): 1 out of 2 assignments used, quality = 1.00: HB3 LEU 118 + HA VAL 104 OK 100 100 100 100 1.9-4.6 3.1/3941=80, 3593/2.3=77...(11) QB ALA 102 - HA VAL 104 far 0 83 0 - 6.5-6.9 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 2 assignments used, quality = 0.00: QG GLU 125 - HA VAL 104 far 0 63 0 - 6.4-13.5 QG GLU 99 - HA VAL 104 far 0 99 0 - 7.7-9.9 Violated in 20 structures by 4.16 A. Peak 3588 from c13no.peaks (2.44, 3.80, 65.63 ppm; 4.62 A): 1 out of 6 assignments used, quality = 1.00: QG GLN 107 + HA VAL 104 OK 100 100 100 100 1.8-3.9 2.3/489=78, 2.3/488=77...(10) HG2 GLU 81 - HA VAL 404 far 0 83 0 - 8.0-31.9 HG2 GLU 113 - HA VAL 404 far 0 63 0 - 8.3-23.2 HG3 GLN 59 - HA VAL 104 far 0 96 0 - 9.3-14.9 HG3 GLN 59 - HA VAL 404 far 0 96 0 - 9.5-23.2 QG GLN 82 - HA VAL 404 far 0 99 0 - 9.9-28.5 Violated in 0 structures by 0.00 A. Peak 3589 from c13no.peaks (0.54, 1.97, 32.55 ppm; 4.47 A increased from 3.97 A): 1 out of 3 assignments used, quality = 1.00: QD1 LEU 96 + HB VAL 104 OK 100 100 100 100 2.2-4.1 3591/1.9=99, 725/728=58...(7) QD1 LEU 96 - HB3 PRO 98 far 0 74 0 - 7.1-8.9 QD1 LEU 96 - HB3 PRO 398 far 0 74 0 - 9.3-19.6 Violated in 0 structures by 0.00 A. Peak 3590 from c13no.peaks (0.54, 3.80, 65.63 ppm; 5.50 A increased from 5.21 A): 1 out of 1 assignment used, quality = 0.97: QD1 LEU 96 + HA VAL 104 OK 97 100 98 100 4.2-5.8 3591/2.3=100...(8) Violated in 6 structures by 0.04 A. Peak 3591 from c13no.peaks (0.54, 0.87, 22.46 ppm; 3.06 A): 1 out of 2 assignments used, quality = 0.95: QD1 LEU 96 + QQG VAL 104 OK 95 100 100 95 1.6-2.1 2.1/3592=37, 3589/1.9=32...(20) QD1 LEU 96 - QQG VAL 404 far 0 100 0 - 8.5-12.0 Violated in 0 structures by 0.00 A. Peak 3592 from c13no.peaks (-0.07, 0.87, 22.46 ppm; 4.19 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 96 + QQG VAL 104 OK 100 100 100 100 3.0-4.1 2.1/3591=94, ~3589=46...(16) QD2 LEU 96 - QQG VAL 404 far 0 100 0 - 7.4-10.8 Violated in 0 structures by 0.00 A. Peak 3593 from c13no.peaks (1.45, 0.87, 22.46 ppm; 3.57 A increased from 3.36 A): 1 out of 6 assignments used, quality = 0.75: HB3 LEU 118 + QQG VAL 104 OK 75 92 98 84 1.6-4.0 3586/2.3=33, ~3941=25...(12) QB ALA 102 - QQG VAL 104 far 0 100 0 - 4.4-5.2 QB ALA 55 - QQG VAL 404 far 0 87 0 - 6.4-14.3 QB ALA 102 - QQG VAL 404 far 0 100 0 - 7.2-17.4 QB ALA 55 - QQG VAL 104 far 0 87 0 - 9.8-11.5 HB3 LEU 118 - QQG VAL 404 far 0 92 0 - 9.8-17.1 Violated in 4 structures by 0.06 A. Peak 3594 from c13no.peaks (1.97, 0.87, 22.46 ppm; 2.74 A): 2 out of 18 assignments used, quality = 1.00: HB VAL 104 + QQG VAL 104 OK 100 100 100 100 1.9-1.9 1.9=100 HB3 GLN 101 + QQG VAL 104 OK 23 90 30 84 2.7-4.2 3.0/3596=26, 3.0/3597=26...(13) HB2 ARG 103 - QQG VAL 104 poor 14 60 38 62 2.8-4.5 4.4/726=18, ~3567=11...(11) HB2 PRO 109 - QQG VAL 104 far 4 73 5 - 2.9-4.9 HB3 GLU 81 - QQG VAL 404 far 0 65 0 - 3.3-20.9 QB ARG 123 - QQG VAL 104 far 0 99 0 - 5.9-8.1 HB3 PRO 98 - QQG VAL 104 far 0 78 0 - 6.9-8.4 HB3 PRO 98 - QQG VAL 404 far 0 78 0 - 7.5-19.7 HB3 GLU 81 - QQG VAL 104 far 0 65 0 - 8.0-16.2 HB3 GLN 101 - QQG VAL 404 far 0 90 0 - 8.3-18.0 QB ARG 123 - QQG VAL 404 far 0 99 0 - 8.4-15.0 HB2 LEU 65 - QQG VAL 104 far 0 83 0 - 8.6-11.1 QG PRO 75 - QQG VAL 404 far 0 83 0 - 8.8-19.8 HB3 PRO 126 - QQG VAL 104 far 0 92 0 - 9.0-14.9 HB2 PRO 109 - QQG VAL 404 far 0 73 0 - 9.1-17.1 HB2 GLU 53 - QQG VAL 104 far 0 99 0 - 9.2-12.5 HB2 GLU 53 - QQG VAL 404 far 0 99 0 - 9.5-15.2 HB2 LEU 65 - QQG VAL 404 far 0 83 0 - 9.9-14.2 Violated in 0 structures by 0.00 A. Peak 3595 from c13no.peaks (2.10, 0.87, 22.46 ppm; 3.83 A increased from 3.23 A): 3 out of 23 assignments used, quality = 1.00: QB GLN 105 + QQG VAL 104 OK 99 99 100 100 2.9-3.9 2.5/3601=69...(10) HB2 LEU 118 + QQG VAL 104 OK 62 85 75 97 1.6-5.0 1.8/3593=81, ~3586=34...(12) HG2 PRO 109 + QQG VAL 104 OK 20 100 85 23 1.6-4.7 2.3/3597=12...(3) HB3 PRO 58 - QQG VAL 104 far 8 65 13 - 4.0-6.1 QB GLN 59 - QQG VAL 404 far 2 99 3 - 4.1-15.0 QB GLU 114 - QQG VAL 104 far 2 96 3 - 4.4-6.0 HB2 PRO 112 - QQG VAL 104 far 0 100 0 - 5.1-9.0 HG3 PRO 98 - QQG VAL 404 far 0 100 0 - 5.6-19.4 QB GLU 85 - QQG VAL 404 far 0 81 0 - 5.7-16.3 QB GLN 59 - QQG VAL 104 far 0 99 0 - 5.8-9.4 HB2 GLU 60 - QQG VAL 404 far 0 73 0 - 6.0-14.9 HB2 PRO 112 - QQG VAL 404 far 0 100 0 - 6.1-13.4 QB GLU 114 - QQG VAL 404 far 0 96 0 - 6.2-16.2 HG3 PRO 97 - QQG VAL 104 far 0 100 0 - 6.4-7.8 QB GLU 85 - QQG VAL 104 far 0 81 0 - 6.8-11.0 HG3 PRO 97 - QQG VAL 404 far 0 100 0 - 7.2-15.3 HB3 PRO 58 - QQG VAL 404 far 0 65 0 - 7.5-13.3 QB PRO 75 - QQG VAL 404 far 0 95 0 - 8.0-20.2 HG3 PRO 98 - QQG VAL 104 far 0 100 0 - 8.2-9.5 HB2 GLU 60 - QQG VAL 104 far 0 73 0 - 8.7-11.6 HB2 LEU 118 - QQG VAL 404 far 0 85 0 - 8.8-17.9 QB GLU 67 - QQG VAL 404 far 0 83 0 - 9.3-16.0 QB GLN 105 - QQG VAL 404 far 0 99 0 - 9.5-18.3 Violated in 0 structures by 0.00 A. Peak 3596 from c13no.peaks (2.37, 0.87, 22.46 ppm; 4.01 A): 1 out of 12 assignments used, quality = 0.95: HG2 GLN 101 + QQG VAL 104 OK 95 100 98 98 2.7-4.5 3503/3591=51...(12) HB2 PRO 58 - QQG VAL 104 far 11 73 15 - 3.9-6.1 HG2 GLU 114 - QQG VAL 104 far 0 81 0 - 6.2-8.2 HB2 PRO 98 - QQG VAL 404 far 0 57 0 - 6.4-20.2 HB2 PRO 98 - QQG VAL 104 far 0 57 0 - 7.0-8.4 HG2 GLU 114 - QQG VAL 404 far 0 81 0 - 7.3-18.7 HG3 GLU 60 - QQG VAL 404 far 0 92 0 - 7.4-14.8 HG2 GLU 85 - QQG VAL 404 far 0 81 0 - 8.2-19.9 HB2 PRO 58 - QQG VAL 404 far 0 73 0 - 8.3-14.2 HG2 GLN 101 - QQG VAL 404 far 0 100 0 - 8.7-16.4 HG3 GLU 60 - QQG VAL 104 far 0 92 0 - 8.7-11.9 HG2 GLU 85 - QQG VAL 104 far 0 81 0 - 9.1-12.7 Violated in 6 structures by 0.12 A. Peak 3597 from c13no.peaks (3.58, 0.87, 22.46 ppm; 3.62 A): 1 out of 3 assignments used, quality = 0.86: HA GLN 101 + QQG VAL 104 OK 86 87 100 99 1.5-2.5 738/3.2=46, 3598/1.9=45...(16) HD3 PRO 109 - QQG VAL 104 poor 17 83 75 27 2.6-4.8 3671/1681=10, 529/1235=7...(4) HA GLN 101 - QQG VAL 404 far 0 87 0 - 9.9-16.8 Violated in 0 structures by 0.00 A. Peak 3598 from c13no.peaks (3.58, 1.97, 32.55 ppm; 4.45 A increased from 4.19 A): 1 out of 3 assignments used, quality = 0.86: HA GLN 101 + HB VAL 104 OK 86 87 100 100 1.9-4.7 3597/1.9=78, 738/728=73...(9) HD3 PRO 109 - HB VAL 104 poor 10 83 50 25 3.3-6.9 3597/1.9=15, ~3595=6...(4) HA GLN 101 - HB3 PRO 98 far 0 58 0 - 7.3-8.2 Violated in 1 structures by 0.01 A. Peak 3599 from c13no.peaks (0.91, 2.40, 34.43 ppm; 3.37 A): 2 out of 24 assignments used, quality = 0.49: HB3 LEU 96 + HG2 GLN 101 OK 29 62 48 100 2.0-5.5 ~4090=32, 3316/1.8=31...(33) QD1 LEU 93 + QG GLN 105 OK 28 68 48 87 3.1-4.8 1224/2.3=35, 1230/2.3=35...(9) QG2 ILE 100 - HG2 GLN 101 poor 19 64 35 84 3.4-6.1 1612/1.8=33, 1677/4.7=26...(11) QD1 LEU 93 - HG2 GLN 101 far 1 39 3 - 3.4-7.0 QG1 VAL 88 - HG2 GLN 401 far 0 68 0 - 4.9-17.1 QD1 LEU 118 - QG GLN 105 far 0 76 0 - 5.0-6.7 QD1 ILE 100 - HG2 GLN 101 far 0 34 0 - 5.1-6.8 QG2 ILE 100 - QG GLN 105 far 0 98 0 - 5.3-7.4 HB3 LEU 96 - QG GLN 105 far 0 97 0 - 5.8-9.9 QD2 LEU 118 - QG GLN 405 far 0 99 0 - 6.2-22.2 QD1 LEU 118 - HG2 GLN 101 far 0 44 0 - 6.2-8.9 QD2 LEU 118 - QG GLN 105 far 0 99 0 - 7.1-8.9 QD2 LEU 118 - HG2 GLN 401 far 0 66 0 - 7.3-20.8 QD1 ILE 100 - HG2 GLN 401 far 0 34 0 - 7.3-14.8 QD1 ILE 100 - QG GLN 105 far 0 60 0 - 7.7-9.6 QD2 LEU 86 - QG GLN 405 far 0 85 0 - 7.8-23.6 QD1 LEU 118 - QG GLN 405 far 0 76 0 - 7.9-20.5 QG1 VAL 88 - HG2 GLN 101 far 0 68 0 - 8.2-12.2 QD2 LEU 118 - HG2 GLN 101 far 0 66 0 - 8.2-11.2 QD1 LEU 118 - HG2 GLN 401 far 0 44 0 - 8.4-19.0 QG2 ILE 100 - HG2 GLN 401 far 0 64 0 - 8.6-15.3 QD2 LEU 86 - HG2 GLN 401 far 0 51 0 - 9.0-24.7 QG1 VAL 88 - QG GLN 105 far 0 100 0 - 9.2-12.2 QG1 VAL 88 - QG GLN 405 far 0 100 0 - 9.2-17.7 Violated in 18 structures by 0.38 A. Peak 3600 from c13no.peaks (0.90, 2.09, 28.70 ppm; 3.85 A increased from 3.42 A): 1 out of 9 assignments used, quality = 0.59: QQG VAL 104 + QB GLN 105 OK 59 60 100 98 2.9-3.9 3.5/1216=65, 4.5=63...(10) QG2 ILE 100 - QB GLN 105 far 0 100 0 - 6.1-6.9 QD2 LEU 118 - QB GLN 405 far 0 93 0 - 6.6-22.0 QD2 LEU 118 - QB GLN 105 far 0 93 0 - 6.8-8.2 HB3 LEU 96 - QB GLN 105 far 0 85 0 - 7.5-10.1 QD1 ILE 100 - QB GLN 105 far 0 81 0 - 8.5-9.1 QD2 LEU 86 - QB GLN 405 far 0 97 0 - 9.2-24.5 QQG VAL 104 - QB GLN 405 far 0 60 0 - 9.5-18.3 QG1 VAL 88 - QB GLN 405 far 0 99 0 - 9.9-18.2 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 5 assignments used, quality = 0.95: QQG VAL 104 + HA GLN 105 OK 95 100 100 95 2.7-3.2 1219/3.0=59, 4.7=43...(10) QD1 LEU 122 - HA GLN 105 far 0 100 0 - 5.7-9.4 QG2 ILE 100 - HA GLN 105 far 0 60 0 - 6.6-7.9 QD2 LEU 122 - HA GLN 105 far 0 100 0 - 6.9-10.5 QD1 ILE 100 - HA GLN 105 far 0 98 0 - 9.3-10.5 Violated in 1 structures by 0.00 A. Peak 3602 from c13no.peaks (8.58, 3.97, 59.38 ppm; 3.58 A): 1 out of 1 assignment used, quality = 1.00: H GLN 105 + HA GLN 105 OK 100 100 100 100 2.7-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 3603 from c13no.peaks (8.59, 2.09, 28.70 ppm; 3.27 A): 1 out of 1 assignment used, quality = 0.99: H GLN 105 + QB GLN 105 OK 99 99 100 100 2.0-2.3 3.2=100 Violated in 0 structures by 0.00 A. Peak 3604 from c13no.peaks (7.98, 2.09, 28.70 ppm; 4.50 A increased from 4.24 A): 1 out of 3 assignments used, quality = 0.85: H VAL 104 + QB GLN 105 OK 85 89 98 98 4.0-4.5 494/1216=84, 3.2/3600=71...(5) H ARG 124 - QB GLN 105 far 0 85 0 - 9.1-14.3 H GLY 121 - QB GLN 405 far 0 89 0 - 9.9-25.6 Violated in 1 structures by 0.00 A. Peak 3605 from c13no.peaks (8.59, 2.40, 34.43 ppm; 3.65 A): 1 out of 3 assignments used, quality = 0.98: H GLN 105 + QG GLN 105 OK 98 99 100 100 1.8-3.8 1215=88, 1216/2.1=85...(9) H GLN 105 - HG2 GLN 101 far 0 65 0 - 5.3-6.8 H GLU 60 - HG2 GLN 401 far 0 66 0 - 8.0-19.4 Violated in 4 structures by 0.01 A. Peak 3606 from c13no.peaks (2.38, 3.95, 46.37 ppm; 5.27 A increased from 4.96 A): 1 out of 11 assignments used, quality = 0.70: QG GLN 105 + QA GLY 106 OK 70 87 100 81 3.5-5.3 1418/4.4=67, 2.1/461=23...(4) HB2 PRO 98 - QA GLY 421 poor 14 56 25 - 2.7-24.9 QG GLN 105 - QA GLY 421 far 0 55 0 - 6.7-24.2 HB2 PRO 58 - QA GLY 121 far 0 64 0 - 7.3-10.4 HG2 GLU 60 - QA GLY 421 far 0 44 0 - 7.4-21.6 HG2 GLN 101 - QA GLY 421 far 0 67 0 - 7.9-21.7 HG3 GLU 60 - QA GLY 421 far 0 37 0 - 8.1-22.0 HG2 GLN 101 - QA GLY 106 far 0 99 0 - 8.9-10.6 HG2 GLU 67 - QA GLY 421 far 0 67 0 - 9.6-25.5 HG2 GLU 114 - QA GLY 106 far 0 99 0 - 9.8-12.6 HB2 PRO 98 - QA GLY 106 far 0 89 0 - 9.9-12.6 Violated in 5 structures by 0.01 A. Peak 3607 from c13no.peaks (1.94, 3.95, 46.37 ppm; 5.20 A increased from 4.90 A): 1 out of 19 assignments used, quality = 0.67: HG LEU 122 + QA GLY 121 OK 67 69 98 100 3.7-5.2 4003=98, 3988/2.5=95...(17) HB3 GLU 125 - QA GLY 121 poor 14 69 20 - 2.0-12.1 HB3 ARG 103 - QA GLY 106 far 9 73 13 - 5.5-7.2 HB3 ARG 103 - QA GLY 121 far 1 44 3 - 5.8-9.0 HB3 GLU 125 - QA GLY 421 far 0 69 0 - 5.9-25.6 HB VAL 104 - QA GLY 121 far 0 43 0 - 6.3-10.3 HG LEU 118 - QA GLY 121 far 0 69 0 - 6.3-7.4 HB VAL 104 - QA GLY 106 far 0 71 0 - 6.3-7.2 HB3 GLN 101 - QA GLY 421 far 0 65 0 - 6.6-23.7 HB3 GLU 125 - QA GLY 106 far 0 100 0 - 7.0-16.7 HG LEU 122 - QA GLY 106 far 0 99 0 - 7.1-11.3 HB3 GLU 113 - QA GLY 406 far 0 78 0 - 7.3-27.0 HB3 GLN 101 - QA GLY 106 far 0 97 0 - 7.4-9.4 HG LEU 118 - QA GLY 106 far 0 99 0 - 7.5-8.9 HB2 LEU 93 - QA GLY 106 far 0 97 0 - 7.9-11.2 HB2 LEU 93 - QA GLY 421 far 0 65 0 - 8.4-24.1 HB3 GLU 81 - QA GLY 406 far 0 100 0 - 8.5-30.8 HG LEU 122 - QA GLY 421 far 0 69 0 - 9.0-22.9 HB3 GLU 113 - QA GLY 421 far 0 48 0 - 9.3-20.9 Violated in 3 structures by 0.05 A. Peak 3608 from c13no.peaks (1.59, 3.95, 46.37 ppm; 5.50 A increased from 5.33 A): 1 out of 7 assignments used, quality = 0.48: HB3 LEU 122 + QA GLY 121 OK 48 48 100 100 5.4-5.7 1327/2.5=93, ~1326=90...(15) HG12 ILE 100 - QA GLY 121 far 3 61 5 - 5.8-10.6 HG12 ILE 100 - QA GLY 421 far 0 61 0 - 7.1-18.3 HB3 LEU 122 - QA GLY 106 far 0 78 0 - 7.4-10.8 QB ALA 95 - QA GLY 421 far 0 50 0 - 8.9-16.2 QG ARG 48 - QA GLY 106 far 0 65 0 - 9.5-19.3 HB3 LEU 122 - QA GLY 421 far 0 48 0 - 9.7-22.6 Violated in 16 structures by 0.09 A. Peak 3609 from c13no.peaks (0.88, 3.95, 46.37 ppm; 5.48 A increased from 5.16 A): 3 out of 15 assignments used, quality = 1.00: QQG VAL 104 + QA GLY 106 OK 97 97 100 100 4.9-5.4 3601/4.4=74, ~528=65...(9) QD1 LEU 122 + QA GLY 121 OK 62 62 100 100 2.8-5.5 3995/2.5=94, 2.1/3607=84...(16) QD2 LEU 122 + QA GLY 121 OK 61 61 100 100 4.6-5.7 3991/2.5=86, 2.1/3607=84...(16) QQG VAL 104 - QA GLY 121 poor 16 65 25 - 4.4-7.4 QD1 ILE 100 - QA GLY 121 far 12 70 18 - 5.5-7.9 QG2 ILE 100 - QA GLY 121 poor 11 55 20 - 4.5-7.4 QD1 ILE 100 - QA GLY 421 far 5 70 8 - 5.8-14.3 QD1 LEU 122 - QA GLY 106 lone 4 95 38 11 4.7-8.4 1240/506=11 QD2 LEU 122 - QA GLY 106 lone 0 93 33 1 4.7-9.3 QD2 LEU 122 - QA GLY 421 far 0 61 0 - 6.2-20.1 QG2 ILE 100 - QA GLY 106 far 0 87 0 - 7.7-8.6 QQG VAL 104 - QA GLY 421 far 0 65 0 - 7.9-16.8 QD1 LEU 122 - QA GLY 421 far 0 62 0 - 8.0-18.5 QG2 ILE 100 - QA GLY 421 far 0 55 0 - 8.3-16.0 QD1 ILE 100 - QA GLY 106 far 0 100 0 - 9.4-11.1 Violated in 0 structures by 0.00 A. Peak 3610 from c13no.peaks (4.74, 3.95, 46.37 ppm; 4.16 A): 0 out of 2 assignments used, quality = 0.00: HA PRO 97 - QA GLY 421 far 0 46 0 - 5.5-20.6 HA HIS 51 - QA GLY 421 far 0 55 0 - 8.6-18.5 Violated in 20 structures by 14.13 A. Peak 3611 from c13no.peaks (7.47, 3.95, 46.37 ppm; 4.30 A): 2 out of 5 assignments used, quality = 1.00: H GLN 107 + QA GLY 106 OK 99 99 100 100 2.7-2.9 2.7=100 HE21 GLN 107 + QA GLY 106 OK 79 87 95 96 2.5-4.9 1.7/503=58, 506=57...(7) HE21 GLN 107 - QA GLY 121 far 0 55 0 - 6.1-8.4 H GLN 107 - QA GLY 121 far 0 69 0 - 8.9-11.3 H SER 111 - QA GLY 106 far 0 93 0 - 9.0-11.4 Violated in 0 structures by 0.00 A. Peak 3612 from c13no.peaks (7.65, 3.95, 46.37 ppm; 4.31 A): 1 out of 5 assignments used, quality = 0.70: H LEU 122 + QA GLY 121 OK 70 70 100 100 2.7-2.9 2.5=100 HE21 GLN 64 - QA GLY 421 far 0 70 0 - 5.8-23.0 HE21 GLN 101 - QA GLY 421 far 0 37 0 - 6.4-21.6 HE21 GLN 101 - QA GLY 106 far 0 63 0 - 8.8-12.3 H LEU 122 - QA GLY 106 far 0 100 0 - 9.1-11.7 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 8 assignments used, quality = 0.66: H GLY 121 + QA GLY 121 OK 66 66 100 100 2.2-2.3 2.5=100 H ARG 124 - QA GLY 121 far 4 39 10 - 3.7-7.2 H VAL 104 - QA GLY 106 far 0 98 0 - 5.4-6.1 H VAL 104 - QA GLY 121 far 0 66 0 - 6.6-9.7 H ARG 124 - QA GLY 421 far 0 39 0 - 7.9-23.2 H ALA 115 - QA GLY 106 far 0 63 0 - 9.5-11.4 H ALA 115 - QA GLY 121 far 0 37 0 - 9.5-11.1 H ARG 124 - QA GLY 106 far 0 65 0 - 9.6-14.3 Violated in 0 structures by 0.00 A. Peak 3614 from c13no.peaks (8.40, 3.95, 46.37 ppm; 4.94 A): 1 out of 2 assignments used, quality = 0.66: H ASP 120 + QA GLY 121 OK 66 66 100 100 4.3-4.7 597/2.5=96, 594/2.5=79, ~614=47 H ALA 55 - QA GLY 421 far 0 70 0 - 7.3-20.7 Violated in 0 structures by 0.00 A. Peak 3615 from c13no.peaks (0.92, 2.30, 29.57 ppm; 3.62 A): 2 out of 6 assignments used, quality = 1.00: QD1 LEU 118 + QB GLN 107 OK 99 99 100 100 1.5-2.0 3935=99, 2.1/3933=70...(13) QD2 LEU 118 + QB GLN 107 OK 97 97 100 100 1.6-3.3 3933=97, 2.1/3935=74...(11) QD1 LEU 93 - QB GLN 107 far 7 97 8 - 2.8-6.3 QG2 ILE 100 - QB GLN 107 far 0 71 0 - 5.4-7.4 HB3 LEU 96 - QB GLN 107 far 0 100 0 - 8.7-11.3 QG1 VAL 88 - QB GLN 107 far 0 87 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 3616 from c13no.peaks (3.62, 2.30, 29.57 ppm; 4.80 A): 1 out of 1 assignment used, quality = 0.57: HD3 PRO 109 + QB GLN 107 OK 57 73 100 77 2.0-4.4 529/3.3=62, 3670/3935=19...(4) Violated in 0 structures by 0.00 A. Peak 3617 from c13no.peaks (0.88, 4.33, 55.72 ppm; 3.23 A): 0 out of 17 assignments used, quality = 0.00: QD1 LEU 122 - HA GLN 107 far 0 96 0 - 4.1-9.7 QQG VAL 104 - HA ARG 108 far 0 57 0 - 4.5-6.5 QD2 LEU 122 - HA GLN 107 far 0 95 0 - 4.6-10.9 QG1 VAL 88 - HA ALA 361 far 0 62 0 - 4.7-11.3 QG1 VAL 88 - HA ALA 61 far 0 62 0 - 4.7-7.1 QQG VAL 104 - HA GLN 107 far 0 98 0 - 4.8-6.1 QD1 ILE 100 - HA ALA 61 far 0 96 0 - 6.9-10.7 QD1 LEU 122 - HA ARG 108 far 0 54 0 - 7.3-11.4 QG2 ILE 100 - HA ALA 61 far 0 78 0 - 7.4-10.9 QG2 ILE 100 - HA GLN 107 far 0 85 0 - 7.8-10.0 QQG VAL 104 - HA ALA 61 far 0 93 0 - 8.0-11.3 QD1 ILE 100 - HA ALA 361 far 0 96 0 - 8.1-13.0 QG2 ILE 100 - HA ALA 361 far 0 78 0 - 8.5-13.1 QD2 LEU 122 - HA ARG 108 far 0 53 0 - 8.7-12.9 QQG VAL 104 - HA ALA 361 far 0 93 0 - 8.9-13.4 QG2 ILE 100 - HA ARG 108 far 0 45 0 - 8.9-10.7 QD1 LEU 122 - HA ALA 361 far 0 90 0 - 9.3-18.5 Violated in 20 structures by 1.00 A. Peak 3618 from c13no.peaks (0.92, 2.44, 34.43 ppm; 3.28 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 118 + QG GLN 107 OK 98 99 100 99 1.6-3.0 3936=69, 3935/2.1=62...(14) QD2 LEU 118 + QG GLN 107 OK 97 97 100 99 1.8-3.0 3934=67, 3933/2.1=57...(14) QD1 LEU 93 - QG GLN 107 far 0 97 0 - 4.4-7.7 QG2 ILE 100 - QG GLN 107 far 0 71 0 - 5.2-7.5 HB3 LEU 96 - QG GLN 107 far 0 100 0 - 8.3-11.1 Violated in 0 structures by 0.00 A. Peak 3619 from c13no.peaks (0.51, 2.44, 34.43 ppm; 4.67 A): 0 out of 1 assignment used, quality = 0.00: QD1 LEU 96 - QG GLN 107 far 2 63 3 - 5.3-8.2 Violated in 20 structures by 1.86 A. Peak 3620 from c13no.peaks (3.20, 4.32, 55.69 ppm; 4.12 A): 0 out of 0 assignments used, quality = 0.00: Peak 3621 from c13no.peaks (7.47, 2.30, 29.57 ppm; 4.14 A): 2 out of 3 assignments used, quality = 1.00: H GLN 107 + QB GLN 107 OK 100 100 100 100 2.0-2.8 3.3=100 HE21 GLN 107 + QB GLN 107 OK 85 85 100 100 1.9-4.3 3.9=100 H SER 111 - QB GLN 107 far 0 95 0 - 6.2-7.5 Violated in 0 structures by 0.00 A. Peak 3622 from c13no.peaks (7.85, 2.30, 29.57 ppm; 5.50 A increased from 4.68 A): 1 out of 2 assignments used, quality = 0.87: H LEU 118 + QB GLN 107 OK 87 89 100 98 4.6-5.7 3921/3935=86, 3916/3933=86 H GLU 114 - QB GLN 107 far 0 81 0 - 7.2-8.5 Violated in 5 structures by 0.05 A. Peak 3623 from c13no.peaks (7.47, 4.33, 55.72 ppm; 3.67 A): 2 out of 6 assignments used, quality = 1.00: H GLN 107 + HA GLN 107 OK 100 100 100 100 2.8-2.9 3.0=100 HE21 GLN 107 + HA GLN 107 OK 31 85 45 82 3.3-4.9 1.7/504=38, 508=38...(5) H GLN 107 - HA ARG 108 far 1 60 3 - 4.2-4.9 H SER 111 - HA ARG 108 far 0 53 0 - 5.5-7.0 HE21 GLN 107 - HA ARG 108 far 0 45 0 - 6.2-8.7 H SER 111 - HA GLN 107 far 0 95 0 - 8.8-10.2 Violated in 0 structures by 0.00 A. Peak 3624 from c13no.peaks (7.47, 2.44, 34.43 ppm; 3.59 A): 2 out of 3 assignments used, quality = 1.00: HE21 GLN 107 + QG GLN 107 OK 97 97 100 100 2.1-3.5 2.3=100 H GLN 107 + QG GLN 107 OK 94 95 100 99 1.7-4.0 1233/2.1=73, 1232=68...(12) H SER 111 - QG GLN 107 far 0 81 0 - 7.5-9.1 Violated in 0 structures by 0.00 A. Peak 3625 from c13no.peaks (7.87, 2.44, 34.43 ppm; 4.13 A): 0 out of 0 assignments used, quality = 0.00: Peak 3626 from c13no.peaks (8.32, 2.44, 34.43 ppm; 4.05 A): 0 out of 0 assignments used, quality = 0.00: Peak 3627 from c13no.peaks (7.66, 2.48, 34.43 ppm; 3.80 A): 1 out of 5 assignments used, quality = 0.99: HE21 GLN 64 + HG3 GLN 64 OK 99 99 100 100 2.2-3.6 3.5=100 HE21 GLN 64 - HG3 GLN 364 far 0 99 0 - 7.6-17.8 H LEU 122 - HG3 GLN 364 far 0 92 0 - 7.9-24.8 H PHE 47 - HG3 GLN 364 far 0 97 0 - 8.6-24.4 H PHE 47 - HG3 GLN 64 far 0 97 0 - 9.6-12.2 Violated in 0 structures by 0.00 A. Peak 3628 from c13no.peaks (7.62, 2.48, 34.43 ppm; 3.72 A): 0 out of 10 assignments used, quality = 0.00: HE21 GLN 59 - HG3 GLN 364 far 2 100 3 - 2.9-16.3 H GLY 57 - HG3 GLN 364 far 2 99 3 - 2.1-18.5 H GLY 57 - HG3 GLN 64 far 0 99 0 - 7.5-11.0 H ALA 95 - HG3 GLN 64 far 0 99 0 - 7.6-12.9 H LEU 122 - HG3 GLN 364 far 0 76 0 - 7.9-24.8 HE21 GLN 101 - HG3 GLN 64 far 0 100 0 - 8.5-17.3 H PHE 47 - HG3 GLN 364 far 0 63 0 - 8.6-24.4 HE21 GLN 59 - HG3 GLN 64 far 0 100 0 - 8.8-13.9 H ALA 95 - HG3 GLN 364 far 0 99 0 - 9.1-15.2 H PHE 47 - HG3 GLN 64 far 0 63 0 - 9.6-12.2 Violated in 20 structures by 3.46 A. Peak 3629 from c13no.peaks (0.88, 1.53, 26.01 ppm; 3.87 A): 0 out of 4 assignments used, quality = 0.00: QQG VAL 104 - QG ARG 108 far 0 96 0 - 5.4-7.3 QD1 LEU 122 - QG ARG 108 far 0 92 0 - 6.8-11.6 QD2 LEU 122 - QG ARG 108 far 0 90 0 - 7.3-13.4 QG2 ILE 100 - QG ARG 108 far 0 90 0 - 9.2-11.6 Violated in 20 structures by 2.33 A. Peak 3630 from c13no.peaks (3.15, 1.53, 26.01 ppm; 3.69 A): 1 out of 1 assignment used, quality = 1.00: HD3 ARG 108 + QG ARG 108 OK 100 100 100 100 2.1-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 3631 from c13no.peaks (3.27, 1.53, 26.01 ppm; 3.63 A): 1 out of 2 assignments used, quality = 1.00: HD2 ARG 108 + QG ARG 108 OK 100 100 100 100 2.2-2.5 2.5=100 QD ARG 103 - QG ARG 108 far 0 76 0 - 8.2-12.3 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 4 assignments used, quality = 0.00: HA GLN 105 - QG ARG 108 far 9 87 10 - 4.5-6.6 HB3 SER 111 - QG ARG 108 far 0 100 0 - 8.0-10.3 HA PRO 112 - QG ARG 108 far 0 96 0 - 9.6-12.0 HA GLN 91 - QG ARG 108 far 0 78 0 - 9.8-15.2 Violated in 20 structures by 1.62 A. Peak 3633 from c13no.peaks (4.32, 1.53, 26.01 ppm; 3.89 A): 1 out of 4 assignments used, quality = 1.00: HA ARG 108 + QG ARG 108 OK 100 100 100 100 2.1-2.6 3.4=100 HA GLN 107 - QG ARG 108 lone 2 97 23 7 3.6-6.1 3648/2.5=3, 3647/2.5=3 HB2 SER 111 - QG ARG 108 far 0 99 0 - 9.0-11.2 HB2 SER 111 - QG ARG 408 far 0 99 0 - 9.8-25.4 Violated in 0 structures by 0.00 A. Peak 3634 from c13no.peaks (0.88, 4.32, 55.46 ppm; 3.72 A): 0 out of 17 assignments used, quality = 0.00: QD1 LEU 122 - HA GLN 107 far 3 51 5 - 4.1-9.7 QQG VAL 104 - HA ARG 108 far 0 96 0 - 4.5-6.5 QD2 LEU 122 - HA GLN 107 far 0 49 0 - 4.6-10.9 QG1 VAL 88 - HA ALA 361 far 0 49 0 - 4.7-11.3 QG1 VAL 88 - HA ALA 61 far 0 49 0 - 4.7-7.1 QQG VAL 104 - HA GLN 107 far 0 54 0 - 4.8-6.1 QD1 ILE 100 - HA ALA 61 far 0 74 0 - 6.9-10.7 QD1 LEU 122 - HA ARG 108 far 0 92 0 - 7.3-11.4 QG2 ILE 100 - HA ALA 61 far 0 62 0 - 7.4-10.9 QG2 ILE 100 - HA GLN 107 far 0 49 0 - 7.8-10.0 QQG VAL 104 - HA ALA 61 far 0 67 0 - 8.0-11.3 QD1 ILE 100 - HA ALA 361 far 0 74 0 - 8.1-13.0 QG2 ILE 100 - HA ALA 361 far 0 62 0 - 8.5-13.1 QD2 LEU 122 - HA ARG 108 far 0 90 0 - 8.7-12.9 QQG VAL 104 - HA ALA 361 far 0 67 0 - 8.9-13.4 QG2 ILE 100 - HA ARG 108 far 0 90 0 - 8.9-10.7 QD1 LEU 122 - HA ALA 361 far 0 63 0 - 9.3-18.5 Violated in 19 structures by 0.51 A. Peak 3635 from c13no.peaks (4.32, 3.27, 43.48 ppm; 3.81 A): 1 out of 3 assignments used, quality = 0.96: HA ARG 108 + HD2 ARG 108 OK 96 100 100 96 2.2-3.8 3636/1.8=63, 3.0/3644=61...(5) HA GLN 107 - HD2 ARG 108 far 2 97 3 - 4.2-7.3 HB2 SER 111 - HD2 ARG 108 far 0 99 0 - 9.0-13.4 Violated in 1 structures by 0.00 A. Peak 3636 from c13no.peaks (4.32, 3.15, 43.48 ppm; 4.24 A): 1 out of 3 assignments used, quality = 1.00: HA ARG 108 + HD3 ARG 108 OK 100 100 100 100 2.4-4.1 1273=92, 3635/1.8=87...(5) HA GLN 107 - HD3 ARG 108 far 5 97 5 - 4.5-8.1 HB2 SER 111 - HD3 ARG 108 far 0 99 0 - 8.7-13.5 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 4 assignments used, quality = 0.00: HA GLN 105 - HD3 ARG 108 far 0 73 0 - 4.9-8.9 HB3 SER 111 - HD3 ARG 108 far 0 100 0 - 7.6-12.2 HA GLN 91 - HD3 ARG 108 far 0 63 0 - 8.8-18.7 HA PRO 112 - HD3 ARG 108 far 0 87 0 - 9.7-14.9 Violated in 20 structures by 2.92 A. Peak 3638 from c13no.peaks (4.00, 3.27, 43.48 ppm; 3.52 A): 0 out of 3 assignments used, quality = 0.00: HA GLN 105 - HD2 ARG 108 far 0 73 0 - 5.1-8.8 HB3 SER 111 - HD2 ARG 108 far 0 100 0 - 7.6-12.0 HA GLN 91 - HD2 ARG 108 far 0 63 0 - 8.9-17.1 Violated in 20 structures by 2.83 A. Peak 3639 from c13no.peaks (0.88, 3.27, 43.48 ppm; 3.21 A): 0 out of 3 assignments used, quality = 0.00: QQG VAL 104 - HD2 ARG 108 far 0 96 0 - 6.0-8.1 QD1 LEU 122 - HD2 ARG 108 far 0 92 0 - 8.7-14.0 QD2 LEU 122 - HD2 ARG 108 far 0 90 0 - 9.7-15.1 Violated in 20 structures by 3.82 A. Peak 3640 from c13no.peaks (0.88, 3.15, 43.48 ppm; 3.70 A): 0 out of 4 assignments used, quality = 0.00: QQG VAL 104 - HD3 ARG 108 far 0 96 0 - 6.0-9.1 QD1 LEU 122 - HD3 ARG 108 far 0 92 0 - 7.3-14.2 QD2 LEU 122 - HD3 ARG 108 far 0 90 0 - 8.4-15.4 QG2 ILE 100 - HD3 ARG 108 far 0 90 0 - 9.9-13.7 Violated in 20 structures by 3.71 A. Peak 3641 from c13no.peaks (3.15, 1.71, 28.93 ppm; 3.76 A): 1 out of 1 assignment used, quality = 1.00: HD3 ARG 108 + HB3 ARG 108 OK 100 100 100 100 2.9-3.6 3.8=98, ~3644=52...(5) Violated in 0 structures by 0.00 A. Peak 3642 from c13no.peaks (3.27, 1.71, 28.93 ppm; 3.99 A increased from 3.76 A): 1 out of 2 assignments used, quality = 1.00: HD2 ARG 108 + HB3 ARG 108 OK 100 100 100 100 1.9-3.8 3.8=100 QD ARG 103 - HB3 ARG 108 far 0 76 0 - 9.3-12.9 Violated in 0 structures by 0.00 A. Peak 3643 from c13no.peaks (3.15, 1.76, 28.93 ppm; 3.47 A): 2 out of 2 assignments used, quality = 0.90: HD3 ARG 108 + HB2 ARG 108 OK 73 100 75 97 2.1-4.1 3.8=76, 1.8/3644=67...(5) HD3 ARG 70 + HG2 ARG 70 OK 64 64 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3644 from c13no.peaks (3.27, 1.76, 28.93 ppm; 3.63 A): 1 out of 5 assignments used, quality = 0.99: HD2 ARG 108 + HB2 ARG 108 OK 99 100 100 99 2.3-3.6 3.8=88, 3635/3.0=53...(6) HB2 PHE 47 - HG2 ARG 370 far 0 79 0 - 8.3-27.1 HB2 PHE 47 - HG2 ARG 70 far 0 79 0 - 8.5-10.5 QD ARG 46 - HG2 ARG 70 far 0 61 0 - 8.9-14.3 QD ARG 103 - HB2 ARG 108 far 0 60 0 - 9.3-12.4 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 3 assignments used, quality = 0.00: QQG VAL 104 - HB3 ARG 108 far 0 96 0 - 6.1-7.7 QD1 LEU 122 - HB3 ARG 108 far 0 92 0 - 7.8-13.2 QD2 LEU 122 - HB3 ARG 108 far 0 90 0 - 8.6-14.0 Violated in 20 structures by 2.83 A. Peak 3646 from c13no.peaks (0.89, 1.76, 28.93 ppm; 3.66 A): 0 out of 10 assignments used, quality = 0.00: QD2 LEU 118 - HB2 ARG 108 far 0 73 0 - 5.1-7.8 QQG VAL 104 - HB2 ARG 108 far 0 85 0 - 5.8-7.9 QD2 LEU 86 - HG2 ARG 370 far 0 79 0 - 6.7-23.4 QG2 VAL 77 - HG2 ARG 70 far 0 78 0 - 6.9-7.5 QD1 LEU 122 - HB2 ARG 108 far 0 78 0 - 7.5-13.1 QG1 VAL 88 - HG2 ARG 70 far 0 66 0 - 8.2-10.7 QD2 LEU 122 - HB2 ARG 108 far 0 76 0 - 8.4-13.6 QG1 VAL 77 - HG2 ARG 70 far 0 72 0 - 8.7-9.4 QD2 LEU 86 - HG2 ARG 70 far 0 79 0 - 8.9-10.8 Violated in 20 structures by 1.28 A. Peak 3647 from c13no.peaks (4.32, 1.71, 28.93 ppm; 4.36 A): 1 out of 3 assignments used, quality = 1.00: HA ARG 108 + HB3 ARG 108 OK 100 100 100 100 2.4-3.0 3.0=100 HA GLN 107 - HB3 ARG 108 lone 5 97 75 7 4.1-5.9 3648/1.8=5, 3633/2.5=1 HB2 SER 111 - HB3 ARG 108 far 0 99 0 - 10.0-12.5 Violated in 0 structures by 0.00 A. Peak 3648 from c13no.peaks (4.32, 1.76, 28.93 ppm; 4.26 A): 1 out of 5 assignments used, quality = 1.00: HA ARG 108 + HB2 ARG 108 OK 100 100 100 100 2.4-3.0 3.0=100 HA GLN 107 - HB2 ARG 108 lone 6 97 88 6 4.0-5.7 3647/1.8=4, 3633/2.5=1 HB THR 56 - HG2 ARG 370 far 0 47 0 - 8.8-28.6 HB2 SER 111 - HG2 ARG 370 far 0 77 0 - 9.5-25.3 HB2 SER 111 - HB2 ARG 108 far 0 99 0 - 9.8-12.4 Violated in 0 structures by 0.00 A. Peak 3649 from c13no.peaks (8.01, 1.53, 26.01 ppm; 5.15 A): 1 out of 1 assignment used, quality = 0.99: H ARG 108 + QG ARG 108 OK 99 99 100 100 2.3-4.3 4.2=100 Violated in 0 structures by 0.00 A. Peak 3650 from c13no.peaks (8.35, 1.53, 26.01 ppm; 3.84 A): 0 out of 0 assignments used, quality = 0.00: Peak 3652 from c13no.peaks (8.34, 3.15, 43.48 ppm; 4.42 A): 0 out of 0 assignments used, quality = 0.00: Peak 3653 from c13no.peaks (7.99, 3.15, 43.48 ppm; 4.95 A): 0 out of 1 assignment used, quality = 0.00: H VAL 104 - HD3 ARG 108 far 0 85 0 - 8.6-12.6 Violated in 20 structures by 6.31 A. Peak 3654 from c13no.peaks (7.38, 3.15, 43.48 ppm; 5.17 A): 0 out of 0 assignments used, quality = 0.00: Peak 3655 from c13no.peaks (8.35, 3.27, 43.48 ppm; 4.22 A): 0 out of 0 assignments used, quality = 0.00: Peak 3656 from c13no.peaks (7.99, 3.27, 43.48 ppm; 4.65 A): 0 out of 1 assignment used, quality = 0.00: H VAL 104 - HD2 ARG 108 far 0 85 0 - 8.3-12.3 Violated in 20 structures by 6.04 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 108 far 0 98 0 - 9.9-14.2 Violated in 20 structures by 7.82 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; 5.18 A increased from 4.60 A): 1 out of 2 assignments used, quality = 0.79: H ARG 74 + HG2 ARG 70 OK 79 79 100 100 3.6-5.1 995/2.5=92, 997/1.8=91...(6) H ARG 48 - HG2 ARG 370 far 0 61 0 - 7.7-28.5 Violated in 0 structures by 0.00 A. Peak 3660 from c13no.peaks (8.36, 4.32, 55.46 ppm; 3.77 A): 0 out of 2 assignments used, quality = 0.00: H ARG 48 - HA ALA 61 far 0 70 0 - 9.7-13.1 H ARG 48 - HA ALA 361 far 0 70 0 - 9.8-21.8 Violated in 20 structures by 6.70 A. Peak 3661 from c13no.peaks (8.02, 4.32, 55.46 ppm; 4.10 A): 2 out of 5 assignments used, quality = 1.00: H ARG 108 + HA ARG 108 OK 100 100 100 100 2.3-2.3 2.9=100 H ARG 108 + HA GLN 107 OK 61 61 100 100 3.1-3.6 3.6=100 H CYS 49 - HA ALA 61 far 0 71 0 - 8.5-11.9 H CYS 49 - HA ALA 361 far 0 71 0 - 9.0-21.4 H LEU 84 - HA ALA 361 far 0 38 0 - 9.0-21.0 Violated in 0 structures by 0.00 A. Peak 3662 from c13no.peaks (7.79, 4.32, 55.46 ppm; 3.74 A): 1 out of 5 assignments used, quality = 0.74: H ALA 61 + HA ALA 61 OK 74 74 100 100 2.7-2.9 3.0=100 H ALA 61 - HA ALA 361 far 0 74 0 - 4.9-12.6 H GLY 94 - HA ALA 61 far 0 59 0 - 6.9-12.4 H GLY 94 - HA ALA 361 far 0 59 0 - 8.4-15.4 H GLY 94 - HA ARG 108 far 0 87 0 - 9.0-12.6 Violated in 0 structures by 0.00 A. Peak 3663 from c13no.peaks (7.29, 4.32, 55.46 ppm; 4.18 A): 1 out of 2 assignments used, quality = 0.74: QE PHE 50 + HA ALA 61 OK 74 74 100 100 1.2-3.9 71=100, 266/2.1=90...(9) QE PHE 50 - HA ALA 361 far 4 74 5 - 3.7-12.6 Violated in 1 structures by 0.02 A. Peak 3664 from c13no.peaks (8.12, 4.32, 55.46 ppm; 3.99 A): 2 out of 7 assignments used, quality = 0.89: 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 59 74 90 90 2.6-4.7 908/2349=46, 907/2329=40...(6) H GLN 64 - HA ALA 361 far 4 74 5 - 2.9-14.2 H LEU 62 - HA ALA 361 far 2 74 3 - 3.9-10.6 H LEU 93 - HA ALA 61 far 0 70 0 - 6.4-11.9 H LEU 93 - HA ARG 108 far 0 97 0 - 7.4-10.4 H LEU 93 - HA GLN 107 far 0 56 0 - 10.0-13.4 Violated in 0 structures by 0.00 A. Peak 3665 from c13no.peaks (8.61, 4.32, 55.46 ppm; 5.31 A increased from 4.72 A): 1 out of 4 assignments used, quality = 0.62: H LEU 65 + HA ALA 61 OK 62 63 100 98 3.1-5.3 207=76, 931/2330=58...(6) H LEU 65 - HA ALA 361 far 3 63 5 - 4.9-14.9 H CYS 69 - HA ALA 61 far 0 46 0 - 8.8-11.9 H CYS 69 - HA ALA 361 far 0 46 0 - 9.2-20.3 Violated in 0 structures by 0.00 A. Peak 3666 from c13no.peaks (4.46, 3.60, 50.60 ppm; 4.90 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 109 + HD3 PRO 109 OK 100 100 100 100 3.6-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 3667 from c13no.peaks (4.47, 3.66, 50.60 ppm; 4.90 A): 1 out of 2 assignments used, quality = 0.99: HA PRO 109 + HD2 PRO 109 OK 99 99 100 100 3.6-4.1 3.6=100 HA LEU 87 - HD2 PRO 109 far 0 71 0 - 8.6-16.7 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 0 100 0 - 4.4-5.0 HG3 ARG 103 - HD3 PRO 109 far 0 85 0 - 7.4-12.4 QD LYS 80 - HD3 PRO 409 far 0 81 0 - 9.4-26.3 QB ARG 48 - HD3 PRO 409 far 0 83 0 - 9.7-28.2 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 0 99 0 - 4.4-5.0 HG3 ARG 103 - HD2 PRO 109 far 0 68 0 - 6.4-11.3 QB ARG 48 - HD2 PRO 409 far 0 95 0 - 9.9-28.1 QB ARG 48 - HD2 PRO 109 far 0 95 0 - 10.0-16.5 Violated in 0 structures by 0.00 A. Peak 3670 from c13no.peaks (0.91, 3.60, 50.60 ppm; 4.44 A increased from 3.74 A): 3 out of 6 assignments used, quality = 0.96: QD1 LEU 118 + HD3 PRO 109 OK 83 83 100 100 1.7-4.5 3940/1.8=77, ~3939=51...(17) QD1 LEU 93 + HD3 PRO 109 OK 62 76 85 96 2.2-4.2 3270/2.3=59, 2.1/3276=57...(8) QD2 LEU 118 + HD3 PRO 109 OK 32 100 33 100 2.0-5.9 3939/1.8=73, ~3940=63...(17) QG2 ILE 100 - HD3 PRO 109 far 0 96 0 - 7.0-9.6 QG1 VAL 88 - HD3 PRO 109 far 0 100 0 - 9.2-11.7 HB3 LEU 96 - HD3 PRO 109 far 0 99 0 - 9.4-12.1 Violated in 0 structures by 0.00 A. Peak 3671 from c13no.peaks (1.41, 3.60, 50.60 ppm; 4.97 A): 1 out of 2 assignments used, quality = 0.99: QB ALA 115 + HD3 PRO 109 OK 99 99 100 100 3.4-4.5 1682/2.3=95, 1686/1.8=90...(18) HG LEU 62 - HD3 PRO 109 far 0 87 0 - 9.7-14.2 Violated in 1 structures by 0.00 A. Peak 3672 from c13no.peaks (2.11, 3.60, 50.60 ppm; 3.88 A): 1 out of 9 assignments used, quality = 1.00: HG2 PRO 109 + HD3 PRO 109 OK 100 100 100 100 2.3-3.0 2.3=100 QB GLN 105 - HD3 PRO 109 far 7 93 8 - 3.8-6.3 HB2 LEU 118 - HD3 PRO 109 far 0 96 0 - 4.8-8.1 QB GLU 114 - HD3 PRO 109 far 0 100 0 - 4.9-5.9 QB GLU 85 - HD3 PRO 109 far 0 93 0 - 7.8-13.2 HG3 PRO 98 - HD3 PRO 409 far 0 99 0 - 8.9-31.0 HB2 PRO 112 - HD3 PRO 109 far 0 97 0 - 8.9-11.5 QB GLU 114 - HD3 PRO 409 far 0 100 0 - 9.2-23.7 QB GLN 59 - HD3 PRO 409 far 0 100 0 - 9.9-22.5 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: HA ALA 102 - HD3 PRO 109 far 0 99 0 - 7.2-9.8 HD2 PRO 112 - HD3 PRO 109 far 0 99 0 - 8.2-10.3 HD2 PRO 112 - HD3 PRO 409 far 0 99 0 - 9.4-22.7 Violated in 20 structures by 4.76 A. Peak 3674 from c13no.peaks (1.41, 3.66, 50.60 ppm; 5.02 A): 1 out of 2 assignments used, quality = 0.99: QB ALA 115 + HD2 PRO 109 OK 99 99 100 100 3.3-4.5 1682/2.3=96, 1686=93...(17) HG LEU 62 - HD2 PRO 109 far 0 87 0 - 9.6-14.1 Violated in 0 structures by 0.00 A. Peak 3675 from c13no.peaks (0.91, 3.66, 50.60 ppm; 3.70 A): 3 out of 7 assignments used, quality = 0.96: QD1 LEU 118 + HD2 PRO 109 OK 77 83 95 98 1.8-3.2 3940=63, 2.1/3939=36...(17) QD2 LEU 118 + HD2 PRO 109 OK 76 100 78 98 2.1-4.7 2.1/3940=53, 3689/3.0=43...(17) QD1 LEU 93 + HD2 PRO 109 OK 29 76 45 86 2.7-5.4 3270/2.3=43, ~3276=40...(7) QG2 ILE 100 - HD2 PRO 109 far 0 96 0 - 6.9-9.2 QG1 VAL 88 - HD2 PRO 109 far 0 100 0 - 8.9-12.1 HB3 LEU 96 - HD2 PRO 109 far 0 99 0 - 9.5-12.4 QD2 LEU 86 - HD2 PRO 109 far 0 78 0 - 9.7-16.8 Violated in 0 structures by 0.00 A. Peak 3676 from c13no.peaks (2.11, 3.66, 50.60 ppm; 3.61 A): 1 out of 9 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 0 100 0 - 4.4-5.5 HB2 LEU 118 - HD2 PRO 109 far 0 96 0 - 4.5-6.7 QB GLN 105 - HD2 PRO 109 far 0 93 0 - 4.8-6.5 HG3 PRO 98 - HD2 PRO 409 far 0 99 0 - 7.6-30.6 QB GLU 85 - HD2 PRO 109 far 0 93 0 - 8.8-14.0 QB GLN 59 - HD2 PRO 409 far 0 100 0 - 9.4-22.2 QB GLN 59 - HD2 PRO 109 far 0 100 0 - 9.5-14.7 HB2 PRO 112 - HD2 PRO 109 far 0 97 0 - 9.5-11.4 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 1 assignment used, quality = 1.00: HD3 PRO 109 + HD2 PRO 109 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3678 from c13no.peaks (3.67, 3.60, 50.60 ppm; 2.83 A): 1 out of 1 assignment used, quality = 1.00: HD2 PRO 109 + HD3 PRO 109 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3679 from c13no.peaks (4.14, 3.66, 50.60 ppm; 3.56 A): 0 out of 2 assignments used, quality = 0.00: HA ALA 102 - HD2 PRO 109 far 0 99 0 - 8.1-10.1 HD2 PRO 112 - HD2 PRO 109 far 0 99 0 - 8.7-10.5 Violated in 20 structures by 5.21 A. Peak 3680 from c13no.peaks (2.11, 1.75, 28.28 ppm; 3.26 A): 1 out of 12 assignments used, quality = 1.00: HG2 PRO 109 + HG3 PRO 109 OK 100 100 100 100 1.8-1.8 1.8=100 QB GLU 114 - HG3 PRO 109 far 5 100 5 - 3.7-4.7 HB2 LEU 118 - HG3 PRO 109 far 2 96 3 - 3.8-8.2 QB GLN 105 - HG3 PRO 109 far 0 93 0 - 4.4-7.4 QB GLU 85 - HG3 PRO 109 far 0 93 0 - 6.5-12.7 HB2 PRO 112 - HG3 PRO 109 far 0 97 0 - 6.9-9.3 HG3 PRO 98 - HG3 PRO 409 far 0 99 0 - 7.3-30.1 QB GLN 59 - HG3 PRO 409 far 0 100 0 - 8.3-20.3 QB GLN 59 - HG3 PRO 109 far 0 100 0 - 8.8-12.8 HB2 PRO 112 - HG3 PRO 409 far 0 97 0 - 9.4-17.3 HG3 PRO 97 - HG3 PRO 409 far 0 98 0 - 9.5-23.3 HB2 GLU 60 - HG3 PRO 409 far 0 89 0 - 10.0-20.7 Violated in 0 structures by 0.00 A. Peak 3681 from c13no.peaks (0.91, 1.75, 28.28 ppm; 3.95 A increased from 3.51 A): 3 out of 8 assignments used, quality = 0.97: QD1 LEU 118 + HG3 PRO 109 OK 82 83 100 99 1.5-4.5 3940/2.3=61...(18) QD1 LEU 93 + HG3 PRO 109 OK 70 76 95 97 2.1-3.8 3270=67, 2.1/3266=59...(8) QD2 LEU 118 + HG3 PRO 109 OK 47 100 48 100 1.9-5.5 3689/2.3=54, 3939/2.3=53...(16) QG2 ILE 100 - HG3 PRO 109 far 0 96 0 - 5.6-8.7 QG1 VAL 88 - HG3 PRO 109 far 0 100 0 - 7.3-10.4 HB3 LEU 96 - HG3 PRO 109 far 0 99 0 - 7.5-11.0 QD1 LEU 93 - HG3 PRO 409 far 0 76 0 - 9.4-20.1 QD2 LEU 86 - HG3 PRO 109 far 0 78 0 - 9.9-14.7 Violated in 0 structures by 0.00 A. Peak 3682 from c13no.peaks (4.47, 1.75, 28.28 ppm; 4.54 A): 1 out of 3 assignments used, quality = 0.99: HA PRO 109 + HG3 PRO 109 OK 99 99 100 100 3.9-4.0 3.8=100 HA LEU 87 - HG3 PRO 109 far 0 71 0 - 8.5-13.9 HA ALA 95 - HG3 PRO 409 far 0 65 0 - 8.7-23.4 Violated in 0 structures by 0.00 A. Peak 3683 from c13no.peaks (3.67, 1.75, 28.28 ppm; 3.85 A): 1 out of 1 assignment used, quality = 1.00: HD2 PRO 109 + HG3 PRO 109 OK 100 100 100 100 2.3-3.0 2.3=100 Violated in 0 structures by 0.00 A. Peak 3684 from c13no.peaks (3.60, 1.75, 28.28 ppm; 3.92 A): 1 out of 1 assignment used, quality = 1.00: HD3 PRO 109 + HG3 PRO 109 OK 100 100 100 100 2.3-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 3685 from c13no.peaks (0.90, 1.89, 32.18 ppm; 4.32 A increased from 3.64 A): 2 out of 8 assignments used, quality = 0.99: QD2 LEU 118 + HB3 PRO 109 OK 97 97 100 100 2.7-4.5 3689/1.8=62, 3939/3.0=56...(18) QD1 LEU 118 + HB3 PRO 109 OK 63 65 98 99 2.9-4.4 3940/3.0=48, ~3689=44...(16) QG1 VAL 88 - HB3 PRO 109 far 0 100 0 - 7.0-9.4 QG2 ILE 100 - HB3 PRO 109 far 0 100 0 - 7.0-10.0 QD1 ILE 100 - HB3 PRO 409 far 0 71 0 - 7.6-18.6 HB3 LEU 96 - HB3 PRO 109 far 0 92 0 - 8.6-13.0 QD1 ILE 100 - HB3 PRO 109 far 0 71 0 - 9.1-12.2 QD2 LEU 86 - HB3 PRO 109 far 0 92 0 - 9.9-13.7 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 2 assignments used, quality = 0.99: QB ALA 115 + HB3 PRO 109 OK 99 99 100 100 1.7-3.0 1682/2.3=76, 2.9/1283=66...(17) HG LEU 62 - HB3 PRO 109 far 0 87 0 - 6.7-11.1 Violated in 0 structures by 0.00 A. Peak 3687 from c13no.peaks (4.46, 1.89, 32.18 ppm; 3.92 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 109 + HB3 PRO 109 OK 100 100 100 100 2.7-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 3688 from c13no.peaks (3.21, 1.89, 32.18 ppm; 4.73 A): 0 out of 0 assignments used, quality = 0.00: Peak 3689 from c13no.peaks (0.90, 1.99, 32.18 ppm; 2.92 A): 2 out of 10 assignments used, quality = 0.93: QD2 LEU 118 + HB2 PRO 109 OK 85 97 100 87 1.3-3.2 3939/3.0=23...(17) QD1 LEU 118 + HB2 PRO 109 OK 52 65 95 84 1.7-3.3 3940/3.0=23, 3405/2.3=18...(16) QG2 ILE 100 - HB2 PRO 109 far 0 100 0 - 6.9-9.0 QD1 ILE 100 - HB3 PRO 126 far 0 66 0 - 7.5-14.7 QG1 VAL 88 - HB2 PRO 109 far 0 100 0 - 7.9-10.8 QD1 ILE 100 - HB2 PRO 409 far 0 71 0 - 8.1-18.2 QD1 ILE 100 - HB2 PRO 109 far 0 71 0 - 8.9-11.4 HB3 LEU 96 - HB2 PRO 109 far 0 92 0 - 9.0-12.3 QG2 ILE 100 - HB3 PRO 126 far 0 97 0 - 9.2-14.6 QD2 LEU 118 - HB3 PRO 126 far 0 94 0 - 9.4-18.2 Violated in 0 structures by 0.00 A. Peak 3690 from c13no.peaks (1.79, 1.99, 32.18 ppm; 3.28 A): 0 out of 5 assignments used, quality = 0.00: HB3 ARG 124 - HB3 PRO 126 far 0 95 0 - 5.1-9.8 HB2 ARG 108 - HB2 PRO 109 far 0 68 0 - 6.1-7.1 QB ARG 48 - HB2 PRO 409 far 0 99 0 - 7.7-26.8 HB3 GLU 53 - HB3 PRO 426 far 0 98 0 - 9.3-30.2 HB ILE 100 - HB3 PRO 126 far 0 66 0 - 9.8-18.6 Violated in 20 structures by 2.91 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 - 7.5-8.7 HA PRO 98 - HB3 PRO 409 far 0 100 0 - 8.4-28.6 HA LEU 86 - HB3 PRO 109 far 0 73 0 - 9.6-13.1 HA ARG 103 - HB3 PRO 109 far 0 90 0 - 9.6-12.9 Violated in 20 structures by 2.75 A. Peak 3692 from c13no.peaks (4.17, 1.99, 32.18 ppm; 3.77 A): 0 out of 7 assignments used, quality = 0.00: HA GLU 99 - HB3 PRO 126 far 2 76 3 - 4.1-18.3 HA LEU 118 - HB2 PRO 109 far 0 83 0 - 5.8-7.1 HA PRO 98 - HB3 PRO 126 far 0 93 0 - 8.0-22.1 HA PRO 98 - HB2 PRO 409 far 0 97 0 - 8.0-28.5 HA ARG 103 - HB3 PRO 126 far 0 94 0 - 8.3-18.5 HA ARG 103 - HB2 PRO 109 far 0 97 0 - 8.5-11.5 HA LEU 118 - HB3 PRO 126 far 0 78 0 - 9.1-18.1 Violated in 20 structures by 2.42 A. Peak 3693 from c13no.peaks (8.93, 4.46, 62.99 ppm; 3.71 A increased from 3.30 A): 1 out of 2 assignments used, quality = 0.97: H GLY 110 + HA PRO 109 OK 97 97 100 100 3.4-3.6 3.6=100 H GLU 113 - HA PRO 109 far 0 100 0 - 7.0-8.4 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 1.9-3.1 4.1=100 H GLU 113 - HB3 PRO 109 far 12 98 13 - 5.2-6.5 H VAL 88 - HB3 PRO 109 far 0 78 0 - 9.6-13.1 H GLU 113 - HB3 PRO 409 far 0 98 0 - 9.8-19.1 Violated in 0 structures by 0.00 A. Peak 3695 from c13no.peaks (8.93, 1.99, 32.18 ppm; 5.09 A): 1 out of 2 assignments used, quality = 0.97: H GLY 110 + HB2 PRO 109 OK 97 97 100 100 3.4-4.0 4.1=100 H GLU 113 - HB2 PRO 109 far 0 100 0 - 6.3-7.4 Violated in 0 structures by 0.00 A. Peak 3698 from c13no.peaks (7.97, 1.75, 28.28 ppm; 4.92 A): 1 out of 3 assignments used, quality = 0.76: H ALA 115 + HG3 PRO 109 OK 76 78 98 100 3.4-4.8 3704/2.3=91, 2.9/1682=88...(21) H VAL 104 - HG3 PRO 109 far 2 100 3 - 5.4-8.3 H GLY 121 - HG3 PRO 109 far 0 100 0 - 8.8-12.5 Violated in 7 structures by 0.08 A. Peak 3699 from c13no.peaks (7.98, 2.10, 28.28 ppm; 4.42 A): 0 out of 10 assignments used, quality = 0.00: H GLY 121 - HG3 PRO 398 far 12 93 13 - 1.9-25.9 H VAL 104 - HG2 PRO 109 far 5 97 5 - 4.8-9.7 H ARG 124 - HG3 PRO 97 far 0 69 0 - 5.3-12.4 H GLY 121 - HG3 PRO 397 far 0 95 0 - 5.6-19.2 H ARG 124 - HG3 PRO 398 far 0 67 0 - 6.0-25.4 H VAL 104 - HG3 PRO 398 far 0 93 0 - 8.6-25.6 H VAL 104 - HG3 PRO 97 far 0 95 0 - 8.8-9.8 H GLY 121 - HG2 PRO 109 far 0 97 0 - 8.9-11.8 H VAL 104 - HG3 PRO 98 far 0 93 0 - 9.7-11.4 H GLY 121 - HG3 PRO 97 far 0 95 0 - 9.8-13.1 Violated in 15 structures by 0.97 A. Peak 3700 from c13no.peaks (7.46, 1.89, 32.18 ppm; 4.95 A): 1 out of 3 assignments used, quality = 1.00: H SER 111 + HB3 PRO 109 OK 100 100 100 100 2.1-2.6 1261=100, 553/2.3=85...(16) H GLN 107 - HB3 PRO 109 far 0 100 0 - 6.3-8.0 HE21 GLN 107 - HB3 PRO 109 far 0 65 0 - 6.8-10.3 Violated in 0 structures by 0.00 A. Peak 3701 from c13no.peaks (7.96, 1.89, 32.18 ppm; 4.43 A): 1 out of 2 assignments used, quality = 0.95: H ALA 115 + HB3 PRO 109 OK 95 95 100 100 2.4-2.9 3704/1.8=93, 1283=89...(19) H VAL 104 - HB3 PRO 109 far 0 99 0 - 7.2-10.6 Violated in 0 structures by 0.00 A. Peak 3702 from c13no.peaks (7.46, 1.99, 32.18 ppm; 4.94 A): 1 out of 4 assignments used, quality = 1.00: H SER 111 + HB2 PRO 109 OK 100 100 100 100 3.9-4.2 1261/1.8=97, 553/2.3=85...(12) H GLN 107 - HB2 PRO 109 far 7 100 8 - 5.3-6.8 HE21 GLN 107 - HB2 PRO 109 far 0 65 0 - 5.5-8.7 HE21 GLN 107 - HB3 PRO 126 far 0 61 0 - 9.4-19.8 Violated in 0 structures by 0.00 A. Peak 3703 from c13no.peaks (7.96, 1.89, 32.18 ppm; 4.43 A): 1 out of 2 assignments used, quality = 0.95: H ALA 115 + HB3 PRO 109 OK 95 95 100 100 2.4-2.9 3704/1.8=93, 1283=89...(19) H VAL 104 - HB3 PRO 109 far 0 99 0 - 7.2-10.6 Violated in 0 structures by 0.00 A. Peak 3704 from c13no.peaks (7.96, 1.99, 32.18 ppm; 3.67 A): 1 out of 5 assignments used, quality = 0.94: H ALA 115 + HB2 PRO 109 OK 94 95 100 100 3.1-3.6 1283/1.8=74, 3698/2.3=37...(19) H GLY 128 - HB3 PRO 126 far 4 78 5 - 4.0-7.9 H VAL 104 - HB2 PRO 109 far 0 99 0 - 6.9-9.3 H GLY 121 - HB2 PRO 109 far 0 99 0 - 8.7-10.1 H GLY 121 - HB3 PRO 126 far 0 97 0 - 9.1-16.7 Violated in 8 structures by 0.06 A. Peak 3706 from c13no.peaks (8.02, 3.66, 50.60 ppm; 4.56 A): 1 out of 1 assignment used, quality = 0.97: H ARG 108 + HD2 PRO 109 OK 97 100 100 97 2.0-2.9 4.8=86, 1247/2.3=59...(7) Violated in 0 structures by 0.00 A. Peak 3707 from c13no.peaks (7.47, 3.66, 50.60 ppm; 5.50 A): 2 out of 3 assignments used, quality = 1.00: H GLN 107 + HD2 PRO 109 OK 99 100 100 100 2.7-5.0 529/1.8=96, 491/3706=78...(5) H SER 111 + HD2 PRO 109 OK 95 95 100 100 4.3-5.9 1261/3.0=88, 1262/2.3=88...(10) HE21 GLN 107 - HD2 PRO 109 poor 9 85 30 36 3.6-8.3 3920/3940=23, 3915/3939=15 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 3 assignments used, quality = 1.00: H GLN 107 + HD3 PRO 109 OK 100 100 100 100 3.6-4.5 529=97, 491/4.8=75...(7) H SER 111 + HD3 PRO 109 OK 95 95 100 100 4.2-5.7 1261/3.0=88, 1262/2.3=88...(11) HE21 GLN 107 - HD3 PRO 109 far 8 85 10 - 4.8-8.8 Violated in 0 structures by 0.00 A. Peak 3709 from c13no.peaks (8.02, 3.60, 50.60 ppm; 4.83 A): 1 out of 1 assignment used, quality = 1.00: H ARG 108 + HD3 PRO 109 OK 100 100 100 100 2.1-3.1 4.8=100 Violated in 0 structures by 0.00 A. Peak 3711 from c13no.peaks (4.46, 3.82, 45.43 ppm; 4.70 A increased from 4.17 A): 1 out of 2 assignments used, quality = 0.93: HA PRO 109 + HA2 GLY 110 OK 93 100 100 94 4.5-4.7 553/3.6=59, 2.3/3714=56...(5) HB2 SER 79 - HA2 GLY 110 far 0 95 0 - 8.8-18.1 Violated in 2 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): 2 out of 10 assignments used, quality = 0.92: QB GLU 114 + HA2 GLY 110 OK 85 89 98 98 4.2-5.6 3857/3.6=76...(6) HG2 PRO 109 + HA2 GLY 110 OK 44 98 45 100 4.5-6.3 2.3/3714=77, 3.8/3711=73...(6) QB GLU 85 - HA2 GLY 110 poor 12 68 30 61 3.7-9.0 3041/3.6=56, 3738/3722=9 QB GLN 105 - HA2 GLY 110 far 0 100 0 - 6.7-11.1 HG3 PRO 98 - HA2 GLY 410 far 0 100 0 - 8.6-34.4 HB2 PRO 112 - HA2 GLY 110 far 0 100 0 - 9.1-10.1 HG3 PRO 97 - HA2 GLY 410 far 0 100 0 - 9.2-28.3 HB2 LEU 118 - HA2 GLY 110 far 0 73 0 - 9.3-11.5 QG PRO 126 - HA2 GLY 410 far 0 60 0 - 9.6-34.2 QB GLU 67 - HA2 GLY 410 far 0 71 0 - 9.7-23.9 Violated in 0 structures by 0.00 A. Peak 3713 from c13no.peaks (0.80, 3.82, 45.43 ppm; 5.27 A increased from 4.69 A): 1 out of 4 assignments used, quality = 0.91: QD1 LEU 89 + HA2 GLY 110 OK 91 93 100 97 3.3-5.4 3737/4.8=67, 3194/3.6=65...(4) QD2 LEU 93 - HA2 GLY 110 poor 19 100 28 68 4.3-9.2 1258/3.0=33, 1264/3.6=29...(4) QD1 LEU 45 - HA2 GLY 410 far 0 87 0 - 8.3-31.4 QD1 LEU 89 - HA2 GLY 410 far 0 93 0 - 9.8-20.8 Violated in 1 structures by 0.01 A. Peak 3714 from c13no.peaks (1.89, 3.82, 45.43 ppm; 5.50 A): 1 out of 7 assignments used, quality = 1.00: HB3 PRO 109 + HA2 GLY 110 OK 100 100 100 100 4.3-4.6 2.3/3711=90, 1261/3.6=87...(7) HB3 GLU 113 - HA2 GLY 110 far 0 65 0 - 8.2-10.9 HB3 PRO 112 - HA2 GLY 110 far 0 89 0 - 9.0-9.6 HB3 GLU 113 - HA2 GLY 410 far 0 65 0 - 9.0-23.5 HG LEU 96 - HA2 GLY 110 far 0 89 0 - 9.1-14.5 QB ALA 61 - HA2 GLY 110 far 0 100 0 - 9.3-13.5 HB2 LYS 80 - HA2 GLY 110 far 0 87 0 - 9.7-18.4 Violated in 0 structures by 0.00 A. Peak 3715 from c13no.peaks (0.80, 4.28, 45.43 ppm; 5.50 A increased from 4.76 A): 2 out of 4 assignments used, quality = 0.94: QD1 LEU 89 + HA3 GLY 110 OK 92 93 100 99 2.1-5.9 3713/1.8=72, 3737/4.8=71...(4) QD2 LEU 93 + HA3 GLY 110 OK 31 100 45 68 3.2-8.3 1258/3.0=35, 1264/3.6=30...(4) QD1 LEU 89 - HA3 GLY 410 far 0 93 0 - 8.6-20.7 QD1 LEU 45 - HA3 GLY 410 far 0 87 0 - 8.8-31.3 Violated in 0 structures by 0.00 A. Peak 3716 from c13no.peaks (4.27, 4.28, 45.43 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: HA3 GLY 110 + HA3 GLY 110 OK 99 99 - 100 Peak 3717 from c13no.peaks (7.45, 3.82, 45.43 ppm; 4.25 A): 1 out of 2 assignments used, quality = 0.99: H SER 111 + HA2 GLY 110 OK 99 99 100 100 3.1-3.5 3.6=100 H GLN 107 - HA2 GLY 110 far 0 92 0 - 8.8-10.1 Violated in 0 structures by 0.00 A. Peak 3718 from c13no.peaks (8.92, 3.82, 45.43 ppm; 3.59 A): 1 out of 2 assignments used, quality = 1.00: H GLY 110 + HA2 GLY 110 OK 100 100 100 100 2.8-3.0 3.0=100 H GLU 113 - HA2 GLY 110 far 0 99 0 - 7.3-8.5 Violated in 0 structures by 0.00 A. Peak 3719 from c13no.peaks (7.45, 4.28, 45.43 ppm; 4.24 A): 1 out of 2 assignments used, quality = 0.99: H SER 111 + HA3 GLY 110 OK 99 99 100 100 2.9-3.4 3.6=100 H GLN 107 - HA3 GLY 110 far 0 92 0 - 8.4-9.8 Violated in 0 structures by 0.00 A. Peak 3720 from c13no.peaks (8.93, 4.28, 45.43 ppm; 3.67 A): 1 out of 4 assignments used, quality = 0.96: H GLY 110 + HA3 GLY 110 OK 96 96 100 100 2.3-2.4 3.0=100 H GLU 113 - HA3 GLY 110 far 0 100 0 - 7.5-8.7 H VAL 88 - HA3 GLY 110 far 0 60 0 - 8.4-11.9 H GLU 113 - HA3 GLY 410 far 0 100 0 - 9.1-21.0 Violated in 0 structures by 0.00 A. Peak 3721 from c13no.peaks (4.31, 3.99, 64.83 ppm; 3.30 A): 1 out of 4 assignments used, quality = 1.00: HB2 SER 111 + HB3 SER 111 OK 100 100 100 100 1.8-1.8 1.8=100 HA3 GLY 110 - HB3 SER 111 far 0 60 0 - 4.5-5.2 HA ARG 108 - HB3 SER 111 far 0 99 0 - 8.2-9.2 HA ARG 123 - HB3 SER 411 far 0 89 0 - 9.9-28.2 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 6 assignments used, quality = 0.46: HA2 GLY 110 + HB3 SER 111 OK 46 76 95 64 3.9-4.3 ~559=27, 3.0/3725=25...(4) HD3 PRO 98 - HB3 SER 411 far 2 99 3 - 4.1-30.6 HA ARG 48 - HB3 SER 411 far 2 99 3 - 4.7-26.9 HA GLU 81 - HB3 SER 111 lone 0 98 25 1 2.8-12.0 HD2 PRO 97 - HB3 SER 411 far 0 73 0 - 6.8-24.7 HD2 PRO 126 - HB3 SER 411 far 0 83 0 - 7.8-34.9 Violated in 7 structures by 0.19 A. Peak 3723 from c13no.peaks (5.02, 3.99, 64.83 ppm; 3.77 A): 1 out of 2 assignments used, quality = 1.00: HA SER 111 + HB3 SER 111 OK 100 100 100 100 2.5-3.0 3.0=100 HA SER 111 - HB3 SER 411 far 0 100 0 - 8.5-19.8 Violated in 0 structures by 0.00 A. Peak 3724 from c13no.peaks (7.46, 3.99, 64.83 ppm; 5.04 A): 1 out of 1 assignment used, quality = 1.00: H SER 111 + HB3 SER 111 OK 100 100 100 100 2.7-3.2 3.8=100 Violated in 0 structures by 0.00 A. Peak 3725 from c13no.peaks (8.93, 3.99, 64.83 ppm; 4.95 A increased from 4.66 A): 2 out of 4 assignments used, quality = 1.00: H GLU 113 + HB3 SER 111 OK 100 100 100 100 3.2-4.8 550/1.8=97, 549/3733=72...(6) H GLY 110 + HB3 SER 111 OK 93 96 98 99 4.7-5.4 537/3.8=80, 3.0/3722=77...(5) H VAL 88 - HB3 SER 111 far 0 60 0 - 7.2-10.9 H GLU 113 - HB3 SER 411 far 0 100 0 - 9.8-18.5 Violated in 0 structures by 0.00 A. Peak 3726 from c13no.peaks (5.02, 4.31, 64.83 ppm; 3.90 A): 1 out of 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 far 0 100 0 - 7.4-18.5 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 12 assignments used, quality = 1.00: HB3 SER 111 + HB2 SER 111 OK 100 100 100 100 1.8-1.8 1.8=100 HA GLN 91 - HB2 SER 411 far 2 68 3 - 3.6-23.4 HA PRO 112 - HB2 SER 111 far 0 90 0 - 4.5-5.6 HA PHE 92 - HB2 SER 411 far 0 100 0 - 6.4-19.5 HA GLN 91 - HB2 SER 111 far 0 68 0 - 6.7-12.2 HA PHE 92 - HB2 SER 111 far 0 100 0 - 7.1-11.2 HA ARG 46 - HB2 SER 411 far 0 92 0 - 7.5-27.6 HB3 SER 79 - HB2 SER 111 far 0 100 0 - 7.6-15.5 HA GLN 105 - HB2 SER 411 far 0 78 0 - 7.8-26.6 HA ILE 100 - HB2 SER 411 far 0 92 0 - 8.3-27.0 HA PRO 112 - HB2 SER 411 far 0 90 0 - 8.5-16.0 HA GLN 105 - HB2 SER 111 far 0 78 0 - 9.2-13.5 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 9 assignments used, quality = 0.58: HD3 PRO 112 + HB2 SER 111 OK 58 60 98 100 1.5-3.8 1.8/3734=76, 4.9=57...(10) HA ARG 48 - HB2 SER 411 far 5 100 5 - 3.2-25.7 HD3 PRO 98 - HB2 SER 411 far 3 100 3 - 4.2-29.2 HA GLU 81 - HB2 SER 111 lone 0 100 23 1 3.1-11.3 HA2 GLY 110 - HB2 SER 111 far 0 90 0 - 5.0-5.8 HD2 PRO 97 - HB2 SER 411 far 0 89 0 - 5.7-24.5 HD2 PRO 126 - HB2 SER 411 far 0 95 0 - 8.0-34.4 HD3 PRO 112 - HB2 SER 411 far 0 60 0 - 8.9-16.9 HA GLU 81 - HB2 SER 411 far 0 100 0 - 9.3-19.0 Violated in 3 structures by 0.04 A. Peak 3729 from c13no.peaks (4.31, 5.02, 55.78 ppm; 3.13 A): 1 out of 5 assignments used, quality = 1.00: HB2 SER 111 + HA SER 111 OK 100 100 100 100 2.2-2.9 3.0=100 HA3 GLY 110 - HA SER 111 far 0 60 0 - 4.4-4.5 HB2 SER 111 - HA SER 411 far 0 100 0 - 7.4-18.5 HA ARG 108 - HA SER 111 far 0 99 0 - 7.5-9.5 HA ALA 61 - HA SER 111 far 0 99 0 - 9.6-14.0 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 14 assignments used, quality = 0.95: HD3 PRO 112 + HA SER 111 OK 95 95 100 100 2.3-2.5 3.8=98, 1.8/3732=77...(12) HA2 GLY 110 - HA SER 111 far 0 100 0 - 4.5-4.9 HA GLU 81 - HA SER 111 far 0 93 0 - 4.6-11.4 HA ARG 48 - HA SER 411 far 0 92 0 - 4.7-25.4 HD3 PRO 98 - HA SER 411 far 0 90 0 - 5.0-29.0 HD2 PRO 97 - HA SER 411 far 0 100 0 - 5.7-23.9 HA GLU 113 - HA SER 111 far 0 81 0 - 6.8-7.3 HD3 PRO 112 - HA SER 411 far 0 95 0 - 7.4-16.9 HA VAL 104 - HA SER 111 far 0 78 0 - 8.0-12.9 HA ARG 66 - HA SER 111 far 0 85 0 - 8.0-12.6 HA GLU 113 - HA SER 411 far 0 81 0 - 8.3-16.9 HA ARG 48 - HA SER 111 far 0 92 0 - 8.6-13.6 HA LYS 80 - HA SER 111 far 0 60 0 - 9.2-15.6 HA GLU 81 - HA SER 411 far 0 93 0 - 9.4-20.7 Violated in 0 structures by 0.00 A. Peak 3731 from c13no.peaks (3.99, 5.02, 55.78 ppm; 3.73 A): 1 out of 11 assignments used, quality = 1.00: HB3 SER 111 + HA SER 111 OK 100 100 100 100 2.5-3.0 3.0=100 HA PRO 112 - HA SER 111 far 0 98 0 - 4.4-4.4 HA GLN 91 - HA SER 111 far 0 85 0 - 5.1-10.2 HA PHE 92 - HA SER 111 far 0 100 0 - 5.5-9.4 HA GLN 91 - HA SER 411 far 0 85 0 - 6.3-23.3 HA ARG 46 - HA SER 411 far 0 99 0 - 7.3-28.6 HA GLN 105 - HA SER 111 far 0 92 0 - 7.5-11.8 HA PHE 92 - HA SER 411 far 0 100 0 - 8.3-19.2 HB3 SER 111 - HA SER 411 far 0 100 0 - 8.5-19.8 HB3 SER 79 - HA SER 111 far 0 99 0 - 9.0-15.2 HA PRO 112 - HA SER 411 far 0 98 0 - 9.4-15.4 Violated in 0 structures by 0.00 A. Peak 3732 from c13no.peaks (4.13, 5.02, 55.78 ppm; 3.61 A): 1 out of 6 assignments used, quality = 1.00: HD2 PRO 112 + HA SER 111 OK 100 100 100 100 2.3-2.8 3.8=88, 1.8/3730=69...(11) HA PHE 50 - HA SER 411 far 0 99 0 - 5.9-23.2 HD2 PRO 112 - HA SER 411 far 0 100 0 - 6.5-16.5 HA GLN 64 - HA SER 411 far 0 95 0 - 8.8-20.7 HA PRO 98 - HA SER 411 far 0 63 0 - 9.0-28.9 HA GLU 99 - HA SER 411 far 0 87 0 - 9.7-30.1 Violated in 0 structures by 0.00 A. Peak 3733 from c13no.peaks (4.12, 3.99, 64.83 ppm; 3.97 A): 1 out of 7 assignments used, quality = 0.98: HD2 PRO 112 + HB3 SER 111 OK 98 99 100 100 2.4-3.8 3763/1.8=69, 3732/3.0=63...(10) HA ALA 63 - HB3 SER 411 far 0 73 0 - 7.5-18.0 HA GLN 64 - HB3 SER 411 far 0 100 0 - 7.6-22.1 HA GLU 99 - HB3 SER 411 far 0 68 0 - 8.0-30.8 HA ALA 63 - HB3 SER 111 far 0 73 0 - 8.1-14.8 HA PHE 50 - HB3 SER 411 far 0 90 0 - 8.2-24.1 HD2 PRO 112 - HB3 SER 411 far 0 99 0 - 8.7-18.7 Violated in 0 structures by 0.00 A. Peak 3734 from c13no.peaks (4.14, 4.31, 64.83 ppm; 4.00 A): 1 out of 7 assignments used, quality = 0.99: HD2 PRO 112 + HB2 SER 111 OK 99 99 100 100 1.3-3.0 3763=87, 1.8/3728=74...(9) HA GLN 64 - HB2 SER 411 far 0 81 0 - 6.4-20.4 HA PHE 50 - HB2 SER 411 far 0 100 0 - 7.1-22.4 HD2 PRO 112 - HB2 SER 411 far 0 99 0 - 7.2-18.0 HA GLU 99 - HB2 SER 411 far 0 97 0 - 7.4-30.8 HA PRO 98 - HB2 SER 411 far 0 83 0 - 8.0-29.3 HA ALA 102 - HB2 SER 411 far 0 98 0 - 9.5-29.4 Violated in 0 structures by 0.00 A. Peak 3735 from c13no.peaks (7.46, 4.31, 64.83 ppm; 5.35 A): 1 out of 2 assignments used, quality = 1.00: H SER 111 + HB2 SER 111 OK 100 100 100 100 2.8-4.0 3.8=100 H SER 111 - HB2 SER 411 far 0 100 0 - 9.4-19.9 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 = 1.00: H GLU 113 + HB2 SER 111 OK 100 100 100 100 2.2-3.8 550=100, 549/3763=58...(5) H GLY 110 - HB2 SER 111 far 2 96 3 - 4.9-6.4 H VAL 88 - HB2 SER 111 far 0 60 0 - 5.7-10.5 H GLU 113 - HB2 SER 411 far 0 100 0 - 9.0-17.5 H GLY 110 - HB2 SER 411 far 0 96 0 - 9.4-21.8 H VAL 88 - HB2 SER 411 far 0 60 0 - 9.8-20.6 Violated in 0 structures by 0.00 A. Peak 3737 from c13no.peaks (0.80, 5.02, 55.78 ppm; 3.83 A): 1 out of 6 assignments used, quality = 0.85: QD1 LEU 89 + HA SER 111 OK 85 92 95 97 1.5-3.8 3193=76, 1264/3.0=39...(8) QD2 LEU 93 - HA SER 111 far 5 100 5 - 2.4-9.1 QD2 LEU 93 - HA SER 411 far 0 100 0 - 7.0-18.4 QD1 LEU 89 - HA SER 411 far 0 92 0 - 7.1-17.3 QD1 LEU 45 - HA SER 411 far 0 85 0 - 8.9-27.9 HG LEU 73 - HA SER 111 far 0 98 0 - 9.6-15.8 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 15 assignments used, quality = 0.88: QB GLU 114 + HB3 SER 111 OK 85 95 100 90 2.3-4.6 3857/3.8=72, ~572=36...(5) QB GLU 85 + HB3 SER 111 OK 22 78 48 59 2.7-7.5 3041/3.8=57, 3712/3722=3 HG2 PRO 109 - HB3 SER 111 far 7 100 8 - 5.3-7.1 HB2 PRO 112 - HB3 SER 111 far 5 100 5 - 5.5-7.0 HG3 PRO 97 - HB3 SER 411 far 2 100 3 - 5.5-26.5 HG3 PRO 98 - HB3 SER 411 far 2 100 3 - 5.5-32.6 QB GLN 105 - HB3 SER 411 far 0 99 0 - 6.6-26.7 QB GLU 67 - HB3 SER 411 far 0 81 0 - 6.7-21.1 QB GLN 59 - HB3 SER 111 far 0 98 0 - 7.7-13.7 QB PRO 75 - HB3 SER 111 far 0 96 0 - 8.8-16.8 HB2 LEU 118 - HB3 SER 111 far 0 83 0 - 9.1-11.3 QB GLN 105 - HB3 SER 111 far 0 99 0 - 9.5-13.2 HB3 PRO 58 - HB3 SER 111 far 0 68 0 - 9.5-12.8 QB GLU 85 - HB3 SER 411 far 0 78 0 - 9.5-17.9 HB2 PRO 112 - HB3 SER 411 far 0 100 0 - 9.6-15.9 Violated in 0 structures by 0.00 A. Peak 3739 from c13no.peaks (1.89, 3.99, 64.83 ppm; 4.81 A): 1 out of 9 assignments used, quality = 0.89: HB3 PRO 109 + HB3 SER 111 OK 89 99 100 90 3.9-4.9 1261/3.8=69, 3740/1.8=35...(4) HB3 GLU 113 - HB3 SER 111 far 6 73 8 - 5.1-6.9 HB3 PRO 112 - HB3 SER 111 far 0 93 0 - 5.6-7.0 HB2 LYS 80 - HB3 SER 111 far 0 81 0 - 6.6-15.6 QB ALA 61 - HB3 SER 111 far 0 100 0 - 7.8-11.7 HG LEU 96 - HB3 SER 411 far 0 83 0 - 8.5-22.5 HB2 LYS 80 - HB3 SER 411 far 0 81 0 - 9.1-23.7 HG LEU 96 - HB3 SER 111 far 0 83 0 - 9.3-14.0 HB3 GLU 113 - HB3 SER 411 far 0 73 0 - 9.9-19.7 Violated in 5 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 8 assignments used, quality = 0.82: HB3 PRO 109 + HB2 SER 111 OK 82 92 100 89 4.1-5.9 1261/3.8=77, 3739/1.8=52 QB ARG 66 - HB2 SER 111 lone 0 97 23 1 4.7-11.1 HB2 LYS 80 - HB2 SER 111 far 0 100 0 - 6.6-14.7 QB ARG 66 - HB2 SER 411 far 0 97 0 - 7.2-16.5 QB ALA 61 - HB2 SER 111 far 0 78 0 - 7.2-11.2 HG LEU 96 - HB2 SER 411 far 0 100 0 - 7.5-21.1 HG LEU 96 - HB2 SER 111 far 0 100 0 - 8.5-14.7 HB2 LYS 80 - HB2 SER 411 far 0 100 0 - 8.6-22.1 Violated in 5 structures by 0.11 A. Peak 3741 from c13no.peaks (2.27, 3.98, 66.42 ppm; 4.85 A): 2 out of 12 assignments used, quality = 0.45: HG3 GLU 114 + HA PRO 112 OK 27 100 30 91 4.8-6.8 3866/3.5=62...(4) HB2 LEU 89 + HA PRO 112 OK 24 100 25 96 3.7-7.6 3.1/3744=88, 3758/3.6=38...(5) QG GLU 54 - HA PRO 412 far 0 100 0 - 5.7-19.4 HG2 PRO 97 - HA PRO 412 far 0 89 0 - 5.9-22.0 HB VAL 119 - HA PRO 112 far 0 100 0 - 6.0-10.4 HG2 PRO 58 - HA PRO 112 far 0 99 0 - 6.8-9.9 HG3 GLU 85 - HA PRO 112 far 0 99 0 - 7.7-12.7 HB2 LEU 89 - HA PRO 412 far 0 100 0 - 8.2-17.2 HB2 GLN 64 - HA PRO 412 far 0 90 0 - 8.6-16.5 HG3 GLU 114 - HA PRO 412 far 0 100 0 - 9.4-17.2 HG2 PRO 97 - HA PRO 112 far 0 89 0 - 9.5-16.1 HB VAL 119 - HA PRO 412 far 0 100 0 - 9.7-16.8 Violated in 15 structures by 0.43 A. Peak 3742 from c13no.peaks (1.40, 3.98, 66.42 ppm; 3.56 A): 2 out of 4 assignments used, quality = 0.98: QB ALA 115 + HA PRO 112 OK 96 100 100 96 1.9-3.1 1680/3744=55...(10) HG LEU 62 + HA PRO 112 OK 49 99 50 100 2.7-5.6 2.1/3746=49, ~8210=37...(20) HG LEU 62 - HA PRO 412 far 0 99 0 - 6.5-10.9 QB ALA 115 - HA PRO 412 far 0 100 0 - 7.9-12.9 Violated in 0 structures by 0.00 A. Peak 3743 from c13no.peaks (0.90, 3.98, 66.42 ppm; 4.37 A): 1 out of 13 assignments used, quality = 0.70: QG1 VAL 88 + HA PRO 112 OK 70 100 70 100 3.3-5.8 3796/2.3=80, 3794/2.3=69...(13) QD1 LEU 93 - HA PRO 112 poor 15 60 25 - 1.6-6.2 QD1 ILE 100 - HA PRO 412 far 2 68 3 - 4.5-16.1 QG2 ILE 100 - HA PRO 112 far 0 99 0 - 5.2-10.5 QD1 LEU 93 - HA PRO 412 far 0 60 0 - 5.5-15.9 QD1 LEU 118 - HA PRO 112 far 0 68 0 - 5.6-6.9 QD2 LEU 118 - HA PRO 112 far 0 98 0 - 5.7-7.5 HB3 LEU 96 - HA PRO 112 far 0 93 0 - 5.9-12.2 HB3 LEU 96 - HA PRO 412 far 0 93 0 - 6.5-18.5 QG2 ILE 100 - HA PRO 412 far 0 99 0 - 7.2-15.7 QD1 ILE 100 - HA PRO 112 far 0 68 0 - 7.4-11.9 QG1 VAL 88 - HA PRO 412 far 0 100 0 - 8.0-11.2 QD2 LEU 86 - HA PRO 112 far 0 90 0 - 9.3-12.4 Violated in 11 structures by 0.60 A. Peak 3744 from c13no.peaks (0.75, 3.98, 66.42 ppm; 3.38 A): 1 out of 7 assignments used, quality = 0.56: QD2 LEU 89 + HA PRO 112 OK 56 90 70 88 2.2-4.5 1287/3804=31...(11) QD1 LEU 65 - HA PRO 112 far 0 100 0 - 4.0-5.7 QD2 LEU 89 - HA PRO 412 far 0 90 0 - 5.7-13.2 QD1 LEU 65 - HA PRO 412 far 0 100 0 - 6.1-12.0 QD1 LEU 87 - HA PRO 112 far 0 93 0 - 7.6-11.7 QD2 LEU 45 - HA PRO 412 far 0 73 0 - 9.7-23.5 QD1 LEU 84 - HA PRO 112 far 0 93 0 - 9.9-13.2 Violated in 11 structures by 0.56 A. Peak 3745 from c13no.peaks (0.50, 3.98, 66.42 ppm; 5.03 A increased from 4.48 A): 1 out of 2 assignments used, quality = 0.85: QD1 LEU 62 + HA PRO 112 OK 85 85 100 100 1.4-4.8 3792/2.3=92, 2.1/3746=90...(22) QD1 LEU 62 - HA PRO 412 far 4 85 5 - 5.5-8.5 Violated in 4 structures by 0.05 A. Peak 3746 from c13no.peaks (0.28, 3.98, 66.42 ppm; 4.33 A): 1 out of 2 assignments used, quality = 0.90: QD2 LEU 62 + HA PRO 112 OK 90 100 90 100 2.5-4.3 8210/2.3=87, 3751/2.3=71...(24) QD2 LEU 62 - HA PRO 412 far 0 100 0 - 6.0-8.8 Violated in 5 structures by 0.20 A. Peak 3747 from c13no.peaks (0.28, 1.82, 28.60 ppm; 4.18 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 62 + HG3 PRO 112 OK 100 100 100 100 2.3-4.0 8213/2.3=85, 8210/2.3=83...(22) QD2 LEU 62 - HG3 PRO 412 far 7 100 8 - 4.6-7.6 QD1 LEU 73 - HG3 PRO 112 far 0 100 0 - 7.3-11.9 Violated in 2 structures by 0.04 A. Peak 3748 from c13no.peaks (0.50, 1.82, 28.60 ppm; 5.42 A increased from 4.57 A): 1 out of 2 assignments used, quality = 0.85: QD1 LEU 62 + HG3 PRO 112 OK 85 85 100 100 3.4-5.4 2.1/3747=97, 3792/2.3=97...(19) QD1 LEU 62 - HG3 PRO 412 poor 17 85 20 - 4.9-7.6 Violated in 0 structures by 0.00 A. Peak 3749 from c13no.peaks (0.28, 2.54, 28.60 ppm; 4.88 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 62 + HG2 PRO 112 OK 100 100 100 100 1.6-4.2 8213/2.3=97, 8210/2.3=96...(23) QD2 LEU 62 - HG2 PRO 412 far 12 100 13 - 5.0-8.0 QD1 LEU 73 - HG2 PRO 112 far 0 100 0 - 7.4-10.6 Violated in 0 structures by 0.00 A. Peak 3750 from c13no.peaks (0.49, 2.54, 28.60 ppm; 5.41 A increased from 5.09 A): 1 out of 2 assignments used, quality = 0.96: QD1 LEU 62 + HG2 PRO 112 OK 96 96 100 100 3.4-5.6 3792/2.3=95, 2.1/3749=88...(19) QD1 LEU 62 - HG2 PRO 412 far 5 96 5 - 4.9-7.6 Violated in 1 structures by 0.01 A. Peak 3751 from c13no.peaks (0.28, 1.91, 32.80 ppm; 4.32 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 62 + HB3 PRO 112 OK 100 100 100 100 1.2-3.1 8210/1.8=94, 8213/3.0=78...(31) QD2 LEU 62 - HB3 PRO 412 far 0 100 0 - 5.2-7.5 QD1 LEU 73 - HB3 PRO 112 far 0 100 0 - 8.6-11.7 Violated in 0 structures by 0.00 A. Peak 3752 from c13no.peaks (0.28, 2.10, 32.80 ppm; 3.96 A): 1 out of 4 assignments used, quality = 1.00: QD2 LEU 62 + HB2 PRO 112 OK 100 100 100 100 1.2-2.6 2266=100, 2.1/3792=70...(31) QD2 LEU 62 - HB2 PRO 412 far 12 100 13 - 3.9-6.7 HB3 ARG 44 - HB3 PRO 38 far 0 79 0 - 8.4-11.6 QD1 LEU 73 - HB2 PRO 112 far 0 100 0 - 9.0-12.7 Violated in 0 structures by 0.00 A. Peak 3753 from c13no.peaks (0.79, 3.81, 51.57 ppm; 4.54 A): 1 out of 6 assignments used, quality = 0.66: QD1 LEU 89 + HD3 PRO 112 OK 66 68 98 100 1.6-4.4 3737/3.8=60, 3775/1.8=60...(12) QD2 LEU 93 - HD3 PRO 112 poor 8 99 23 34 3.6-9.8 1264/4.8=18, 3278/3.6=14...(4) QD1 LEU 89 - HD3 PRO 412 far 0 68 0 - 5.7-15.5 QD2 LEU 93 - HD3 PRO 412 far 0 99 0 - 6.3-17.0 HG LEU 73 - HD3 PRO 112 far 0 100 0 - 9.1-14.6 QD1 LEU 45 - HD3 PRO 412 far 0 57 0 - 9.5-26.2 Violated in 0 structures by 0.00 A. Peak 3754 from c13no.peaks (1.34, 3.81, 51.57 ppm; 5.16 A): 2 out of 7 assignments used, quality = 1.00: HB3 LEU 89 + HD3 PRO 112 OK 100 100 100 100 1.5-4.6 1.8/3758=88, 3.1/3753=69...(13) HB3 LEU 62 + HD3 PRO 112 OK 27 78 35 100 4.4-8.0 3.1/8213=76, ~3747=53...(22) HB3 LEU 65 - HD3 PRO 112 far 0 95 0 - 5.8-9.1 HB3 LEU 62 - HD3 PRO 412 far 0 78 0 - 7.2-11.6 HB3 LEU 86 - HD3 PRO 112 far 0 100 0 - 7.9-10.8 HB3 LEU 89 - HD3 PRO 412 far 0 100 0 - 8.0-15.3 HB3 LEU 65 - HD3 PRO 412 far 0 95 0 - 8.0-16.3 Violated in 0 structures by 0.00 A. Peak 3755 from c13no.peaks (1.83, 3.81, 51.57 ppm; 4.39 A): 1 out of 8 assignments used, quality = 1.00: HG3 PRO 112 + HD3 PRO 112 OK 100 100 100 100 2.3-3.0 2.3=100 HG2 GLN 91 - HD3 PRO 412 far 2 97 3 - 3.9-20.4 HG2 GLN 91 - HD3 PRO 112 far 0 97 0 - 5.4-11.0 HG3 PRO 112 - HD3 PRO 412 far 0 100 0 - 6.1-12.8 HG LEU 87 - HD3 PRO 112 far 0 87 0 - 6.4-10.6 HB ILE 100 - HD3 PRO 412 far 0 96 0 - 7.2-23.1 HG LEU 86 - HD3 PRO 112 far 0 81 0 - 7.4-11.0 HG LEU 84 - HD3 PRO 112 far 0 99 0 - 8.0-11.9 Violated in 0 structures by 0.00 A. Peak 3756 from c13no.peaks (1.90, 3.81, 51.57 ppm; 4.52 A): 1 out of 12 assignments used, quality = 0.98: HB3 PRO 112 + HD3 PRO 112 OK 98 98 100 100 3.0-3.0 3.0=100 QB ALA 61 - HD3 PRO 112 far 12 99 13 - 4.8-9.2 HB3 GLU 113 - HD3 PRO 112 far 0 85 0 - 5.3-7.4 HB3 PRO 109 - HD3 PRO 112 far 0 95 0 - 6.1-6.8 HG LEU 96 - HD3 PRO 112 far 0 71 0 - 6.4-13.7 HG LEU 96 - HD3 PRO 412 far 0 71 0 - 6.5-19.1 HB3 GLU 113 - HD3 PRO 412 far 0 85 0 - 7.1-16.7 HB3 PRO 112 - HD3 PRO 412 far 0 98 0 - 7.7-12.4 QB ARG 46 - HD3 PRO 412 far 0 71 0 - 8.2-22.9 QB ALA 61 - HD3 PRO 412 far 0 99 0 - 8.3-12.5 HB2 LYS 80 - HD3 PRO 412 far 0 68 0 - 8.7-21.0 HB2 LYS 80 - HD3 PRO 112 far 0 68 0 - 8.8-15.6 Violated in 0 structures by 0.00 A. Peak 3757 from c13no.peaks (2.53, 3.81, 51.57 ppm; 4.45 A): 1 out of 5 assignments used, quality = 0.97: HG2 PRO 112 + HD3 PRO 112 OK 97 97 100 100 2.3-3.0 2.3=100 HG2 PRO 112 - HD3 PRO 412 far 0 97 0 - 5.9-13.1 HG2 GLN 59 - HD3 PRO 412 far 0 73 0 - 7.0-18.6 HG2 GLN 59 - HD3 PRO 112 far 0 73 0 - 7.2-14.5 HB3 CYS 69 - HD3 PRO 112 far 0 87 0 - 7.8-11.4 Violated in 0 structures by 0.00 A. Peak 3758 from c13no.peaks (2.29, 3.81, 51.57 ppm; 4.77 A): 1 out of 10 assignments used, quality = 0.78: HB2 LEU 89 + HD3 PRO 112 OK 78 78 100 99 2.2-4.7 3.1/3753=61, 1.8/3754=55...(12) HG3 GLU 114 - HD3 PRO 112 far 15 87 18 - 4.4-6.9 HG3 GLU 85 - HD3 PRO 112 lone 1 60 50 2 4.1-9.1 HG2 PRO 97 - HD3 PRO 412 far 0 100 0 - 5.4-25.1 HB2 LEU 89 - HD3 PRO 412 far 0 78 0 - 6.8-16.6 QG GLU 54 - HD3 PRO 412 far 0 73 0 - 8.8-22.2 HB VAL 119 - HD3 PRO 112 far 0 87 0 - 9.4-13.8 QB GLN 107 - HD3 PRO 112 far 0 97 0 - 9.5-11.6 HG3 GLU 85 - HD3 PRO 412 far 0 60 0 - 9.6-18.5 HB2 GLN 64 - HD3 PRO 412 far 0 100 0 - 9.7-17.9 Violated in 0 structures by 0.00 A. Peak 3759 from c13no.peaks (2.05, 3.81, 51.57 ppm; 4.32 A): 0 out of 8 assignments used, quality = 0.00: HB3 PRO 97 - HD3 PRO 412 far 2 90 3 - 2.8-25.2 QB GLU 99 - HD3 PRO 412 far 0 100 0 - 7.0-25.5 HG3 GLN 101 - HD3 PRO 412 far 0 100 0 - 7.7-23.3 HB3 PRO 58 - HD3 PRO 112 far 0 73 0 - 8.1-12.1 HG LEU 68 - HD3 PRO 412 far 0 97 0 - 8.6-22.6 HB2 GLN 101 - HD3 PRO 412 far 0 99 0 - 8.7-25.0 HG3 GLN 101 - HD3 PRO 112 far 0 100 0 - 9.0-16.3 HB2 GLN 101 - HD3 PRO 112 far 0 99 0 - 9.8-17.1 Violated in 20 structures by 4.85 A. Peak 3760 from c13no.peaks (3.81, 4.13, 51.57 ppm; 3.62 A): 1 out of 19 assignments used, quality = 1.00: HD3 PRO 112 + HD2 PRO 112 OK 100 100 100 100 1.8-1.8 1.8=100 HA ARG 48 - HD2 PRO 412 far 7 73 10 - 2.6-23.9 HD2 PRO 97 - HD2 PRO 412 far 2 99 3 - 3.5-23.1 HA3 GLY 94 - HD2 PRO 412 far 2 78 3 - 4.1-24.1 HD3 PRO 98 - HD2 PRO 412 far 2 71 3 - 3.4-28.3 HA GLU 81 - HD2 PRO 112 far 0 76 0 - 4.2-11.0 HA GLU 113 - HD2 PRO 112 far 0 96 0 - 5.4-5.6 HA LEU 62 - HD2 PRO 112 far 0 60 0 - 5.5-8.2 HA ARG 66 - HD2 PRO 112 far 0 97 0 - 6.0-11.1 HD3 PRO 112 - HD2 PRO 412 far 0 100 0 - 6.4-14.8 HA2 GLY 110 - HD2 PRO 112 far 0 98 0 - 6.8-7.0 HA GLU 113 - HD2 PRO 412 far 0 96 0 - 7.4-14.9 HA3 GLY 94 - HD2 PRO 112 far 0 78 0 - 7.7-14.1 HA LYS 80 - HD2 PRO 112 far 0 83 0 - 8.1-14.9 HA GLU 81 - HD2 PRO 412 far 0 76 0 - 8.4-18.2 HA LEU 62 - HD2 PRO 412 far 0 60 0 - 9.1-14.1 HA ARG 66 - HD2 PRO 412 far 0 97 0 - 9.4-18.7 HA VAL 104 - HD2 PRO 112 far 0 95 0 - 9.4-14.3 HA ARG 48 - HD2 PRO 112 far 0 73 0 - 9.7-14.7 Violated in 0 structures by 0.00 A. Peak 3761 from c13no.peaks (4.13, 3.81, 51.57 ppm; 3.65 A): 1 out of 7 assignments used, quality = 1.00: HD2 PRO 112 + HD3 PRO 112 OK 100 100 100 100 1.8-1.8 1.8=100 HA PHE 50 - HD3 PRO 412 far 5 99 5 - 3.8-21.3 HD2 PRO 112 - HD3 PRO 412 far 0 100 0 - 6.4-14.8 HA PRO 98 - HD3 PRO 412 far 0 65 0 - 8.2-27.3 HA GLN 64 - HD3 PRO 412 far 0 93 0 - 8.5-18.8 HA GLU 99 - HD3 PRO 412 far 0 89 0 - 9.6-28.9 HA PHE 50 - HD3 PRO 112 far 0 99 0 - 10.0-16.1 Violated in 0 structures by 0.00 A. Peak 3762 from c13no.peaks (4.30, 3.81, 51.57 ppm; 4.45 A): 1 out of 5 assignments used, quality = 0.98: HB2 SER 111 + HD3 PRO 112 OK 98 98 100 100 1.5-3.8 3734/1.8=86, 4.9=77...(10) HA3 GLY 110 - HD3 PRO 112 far 0 83 0 - 6.2-7.0 HA ALA 61 - HD3 PRO 112 far 0 90 0 - 8.0-12.4 HB2 SER 111 - HD3 PRO 412 far 0 98 0 - 8.9-16.9 HA ARG 108 - HD3 PRO 112 far 0 92 0 - 9.5-11.7 Violated in 1 structures by 0.01 A. Peak 3763 from c13no.peaks (4.31, 4.13, 51.57 ppm; 4.18 A): 1 out of 6 assignments used, quality = 1.00: HB2 SER 111 + HD2 PRO 112 OK 100 100 100 100 1.3-3.0 3734=99, 1.8/3733=80...(9) HA3 GLY 110 - HD2 PRO 112 far 0 65 0 - 6.7-7.1 HB2 SER 111 - HD2 PRO 412 far 0 100 0 - 7.2-18.0 HA3 GLY 110 - HD2 PRO 412 far 0 65 0 - 8.6-20.6 HA ALA 61 - HD2 PRO 112 far 0 98 0 - 9.7-12.6 HA ARG 108 - HD2 PRO 112 far 0 99 0 - 9.8-11.8 Violated in 0 structures by 0.00 A. Peak 3764 from c13no.peaks (5.03, 3.81, 51.57 ppm; 3.93 A): 1 out of 2 assignments used, quality = 0.99: HA SER 111 + HD3 PRO 112 OK 99 99 100 100 2.3-2.5 3.8=100 HA SER 111 - HD3 PRO 412 far 0 99 0 - 7.4-16.9 Violated in 0 structures by 0.00 A. Peak 3765 from c13no.peaks (5.02, 4.13, 51.57 ppm; 4.06 A): 1 out of 2 assignments used, quality = 1.00: HA SER 111 + HD2 PRO 112 OK 100 100 100 100 2.3-2.8 3.8=100 HA SER 111 - HD2 PRO 412 far 0 100 0 - 6.5-16.5 Violated in 0 structures by 0.00 A. Peak 3766 from c13no.peaks (5.04, 1.82, 28.60 ppm; 4.93 A): 1 out of 2 assignments used, quality = 0.90: HA SER 111 + HG3 PRO 112 OK 90 90 100 100 4.5-4.9 3732/2.3=86, 3730/2.3=85...(11) HA SER 111 - HG3 PRO 412 far 0 90 0 - 5.6-14.5 Violated in 0 structures by 0.00 A. Peak 3767 from c13no.peaks (5.02, 2.54, 28.60 ppm; 4.86 A): 1 out of 2 assignments used, quality = 1.00: HA SER 111 + HG2 PRO 112 OK 100 100 100 100 4.4-4.8 3732/2.3=95, 3730/2.3=93...(11) HA SER 111 - HG2 PRO 412 far 0 100 0 - 5.9-15.0 Violated in 0 structures by 0.00 A. Peak 3768 from c13no.peaks (3.98, 4.13, 51.57 ppm; 4.15 A): 2 out of 15 assignments used, quality = 1.00: HA PRO 112 + HD2 PRO 112 OK 100 100 100 100 3.6-4.1 3.6=100 HB3 SER 111 + HD2 PRO 112 OK 97 97 100 100 2.4-3.8 3733=96, 1.8/3734=79...(10) HA GLN 91 - HD2 PRO 412 far 2 93 3 - 4.1-21.9 HA PHE 92 - HD2 PRO 412 far 0 98 0 - 5.9-18.1 HA PHE 92 - HD2 PRO 112 far 0 98 0 - 6.0-9.9 HA GLN 91 - HD2 PRO 112 far 0 93 0 - 6.6-11.5 HA ARG 46 - HD2 PRO 412 far 0 100 0 - 6.8-26.6 HA GLN 59 - HD2 PRO 112 far 0 63 0 - 7.6-11.0 HA PRO 112 - HD2 PRO 412 far 0 100 0 - 7.8-14.4 HA ILE 100 - HD2 PRO 412 far 0 65 0 - 8.1-25.2 HB3 SER 111 - HD2 PRO 412 far 0 97 0 - 8.7-18.7 HA GLN 105 - HD2 PRO 412 far 0 97 0 - 8.8-25.0 HA GLN 105 - HD2 PRO 112 far 0 97 0 - 9.0-13.8 HB3 SER 79 - HD2 PRO 112 far 0 95 0 - 9.3-14.9 HA GLN 59 - HD2 PRO 412 far 0 63 0 - 9.8-15.1 Violated in 0 structures by 0.00 A. Peak 3769 from c13no.peaks (3.98, 3.81, 51.57 ppm; 4.16 A): 2 out of 13 assignments used, quality = 1.00: HA PRO 112 + HD3 PRO 112 OK 100 100 100 100 3.6-3.6 3.6=100 HB3 SER 111 + HD3 PRO 112 OK 97 97 100 100 3.1-4.7 3733/1.8=79, 1.8/3762=69...(10) HA PHE 92 - HD3 PRO 112 far 12 98 13 - 4.4-8.8 HA GLN 91 - HD3 PRO 412 far 0 93 0 - 5.5-21.2 HA GLN 91 - HD3 PRO 112 far 0 93 0 - 5.6-9.9 HA PHE 92 - HD3 PRO 412 far 0 98 0 - 6.7-17.3 HA ARG 46 - HD3 PRO 412 far 0 100 0 - 7.2-26.7 HA GLN 59 - HD3 PRO 112 far 0 63 0 - 7.3-10.7 HA PRO 112 - HD3 PRO 412 far 0 100 0 - 8.6-13.7 HA GLN 59 - HD3 PRO 412 far 0 63 0 - 8.9-14.9 HA GLN 105 - HD3 PRO 112 far 0 97 0 - 9.1-13.4 HA ILE 100 - HD3 PRO 412 far 0 65 0 - 9.6-24.9 HB3 SER 111 - HD3 PRO 412 far 0 97 0 - 9.8-18.1 Violated in 0 structures by 0.00 A. Peak 3770 from c13no.peaks (2.53, 4.13, 51.57 ppm; 4.44 A): 1 out of 3 assignments used, quality = 1.00: HG2 PRO 112 + HD2 PRO 112 OK 100 100 100 100 2.3-2.7 2.3=100 HG2 PRO 112 - HD2 PRO 412 far 2 100 3 - 4.3-13.9 HB3 CYS 69 - HD2 PRO 112 far 0 71 0 - 7.8-12.4 Violated in 0 structures by 0.00 A. Peak 3771 from c13no.peaks (2.04, 4.13, 51.57 ppm; 5.03 A increased from 4.47 A): 1 out of 9 assignments used, quality = 0.58: HB2 GLU 113 + HD2 PRO 112 OK 58 65 100 89 3.9-5.4 1268/549=84, ~3801=18, ~3782=17 QB GLU 99 - HD2 PRO 412 far 2 100 3 - 5.4-25.6 HB3 PRO 97 - HD2 PRO 412 far 2 98 3 - 1.3-25.7 HB2 GLU 113 - HD2 PRO 412 far 0 65 0 - 6.0-16.8 HG3 GLN 101 - HD2 PRO 412 far 0 98 0 - 6.7-24.1 HB2 GLN 101 - HD2 PRO 412 far 0 95 0 - 7.6-26.0 HG LEU 68 - HD2 PRO 412 far 0 100 0 - 8.2-22.5 HG3 GLN 101 - HD2 PRO 112 far 0 98 0 - 9.8-17.1 QG PRO 126 - HD2 PRO 412 far 0 73 0 - 10.0-30.8 Violated in 6 structures by 0.04 A. Peak 3772 from c13no.peaks (1.83, 4.13, 51.57 ppm; 4.29 A): 1 out of 10 assignments used, quality = 1.00: HG3 PRO 112 + HD2 PRO 112 OK 100 100 100 100 2.3-2.7 2.3=100 HG3 PRO 112 - HD2 PRO 412 far 2 100 3 - 4.3-13.9 HG2 GLN 91 - HD2 PRO 412 far 2 97 3 - 2.8-20.9 HB ILE 100 - HD2 PRO 412 far 0 96 0 - 6.1-23.3 HG LEU 87 - HD2 PRO 112 far 0 87 0 - 6.3-10.5 HG2 GLN 91 - HD2 PRO 112 far 0 97 0 - 6.4-12.7 HG LEU 84 - HD2 PRO 112 far 0 99 0 - 6.7-13.3 HG LEU 86 - HD2 PRO 112 far 0 81 0 - 7.8-11.7 HG LEU 84 - HD2 PRO 412 far 0 99 0 - 9.4-20.2 HG LEU 87 - HD2 PRO 412 far 0 87 0 - 9.5-21.4 Violated in 0 structures by 0.00 A. Peak 3773 from c13no.peaks (1.90, 4.13, 51.57 ppm; 4.43 A): 1 out of 12 assignments used, quality = 0.98: HB3 PRO 112 + HD2 PRO 112 OK 98 98 100 100 3.9-3.9 3.0=100 HB3 GLU 113 - HD2 PRO 112 far 0 85 0 - 5.3-6.0 HG LEU 96 - HD2 PRO 412 far 0 71 0 - 5.6-19.9 HB3 PRO 109 - HD2 PRO 112 far 0 95 0 - 5.9-6.6 HB3 PRO 112 - HD2 PRO 412 far 0 98 0 - 6.1-13.3 QB ALA 61 - HD2 PRO 112 far 0 99 0 - 6.2-9.5 HB2 LYS 80 - HD2 PRO 112 far 0 68 0 - 7.2-16.4 HB2 LYS 80 - HD2 PRO 412 far 0 68 0 - 7.5-21.0 HB3 GLU 113 - HD2 PRO 412 far 0 85 0 - 7.5-16.6 QB ARG 46 - HD2 PRO 412 far 0 71 0 - 7.8-22.7 HG LEU 96 - HD2 PRO 112 far 0 71 0 - 7.8-14.1 QB ALA 61 - HD2 PRO 412 far 0 99 0 - 8.8-12.7 Violated in 0 structures by 0.00 A. Peak 3774 from c13no.peaks (1.33, 4.13, 51.57 ppm; 5.30 A): 2 out of 8 assignments used, quality = 1.00: HB3 LEU 89 + HD2 PRO 112 OK 99 100 100 100 2.6-4.0 ~3758=71, 3.1/3775=68...(9) HB3 LEU 62 + HD2 PRO 112 OK 39 92 43 100 4.2-8.5 ~8213=70, ~3747=56...(21) HB3 LEU 65 - HD2 PRO 112 far 8 83 10 - 5.2-9.7 HB3 LEU 62 - HD2 PRO 412 far 0 92 0 - 6.8-12.4 HB3 LEU 65 - HD2 PRO 412 far 0 83 0 - 7.7-16.5 HB3 LEU 86 - HD2 PRO 112 far 0 98 0 - 7.8-11.7 HB3 LEU 89 - HD2 PRO 412 far 0 100 0 - 7.9-16.3 Violated in 0 structures by 0.00 A. Peak 3775 from c13no.peaks (0.79, 4.13, 51.57 ppm; 5.28 A increased from 4.70 A): 1 out of 7 assignments used, quality = 0.68: QD1 LEU 89 + HD2 PRO 112 OK 68 68 100 100 2.2-5.4 3753/1.8=85...(10) QD2 LEU 93 - HD2 PRO 112 far 12 99 13 - 3.7-10.4 QD2 LEU 93 - HD2 PRO 412 far 5 99 5 - 5.5-16.8 QD1 LEU 89 - HD2 PRO 412 far 3 68 5 - 5.0-16.1 HG LEU 73 - HD2 PRO 112 far 0 100 0 - 8.6-15.6 QD1 LEU 45 - HD2 PRO 412 far 0 57 0 - 8.8-26.2 Violated in 2 structures by 0.01 A. Peak 3776 from c13no.peaks (0.75, 1.82, 28.60 ppm; 3.34 A): 2 out of 9 assignments used, quality = 0.63: QD2 LEU 89 + HG3 PRO 112 OK 47 90 58 90 1.8-5.7 3744/3.8=40, 3793/2.3=24...(10) QD1 LEU 65 + HG3 PRO 112 OK 30 100 35 86 2.3-6.6 8282/3777=31...(10) QD1 LEU 65 - HG3 PRO 412 far 3 100 3 - 3.9-11.4 QD2 LEU 89 - HG3 PRO 412 far 2 90 3 - 2.9-12.8 QD1 LEU 87 - HG3 PRO 112 far 0 93 0 - 4.5-11.1 QD1 LEU 84 - HG3 PRO 112 far 0 93 0 - 7.0-11.5 QD1 LEU 87 - HG3 PRO 412 far 0 93 0 - 7.2-15.8 QD2 LEU 45 - HG3 PRO 412 far 0 73 0 - 7.7-23.1 QD1 LEU 84 - HG3 PRO 412 far 0 93 0 - 8.2-16.2 Violated in 10 structures by 0.68 A. Peak 3777 from c13no.peaks (0.90, 1.82, 28.60 ppm; 4.33 A increased from 3.65 A): 1 out of 15 assignments used, quality = 0.95: QG1 VAL 88 + HG3 PRO 112 OK 95 100 95 100 1.5-4.9 3796/2.3=79, 3789/1.8=79...(20) QD1 LEU 93 - HG3 PRO 412 far 6 60 10 - 2.5-15.9 QD1 LEU 93 - HG3 PRO 112 far 5 60 8 - 4.3-8.8 QD1 ILE 100 - HG3 PRO 412 far 2 68 3 - 3.0-17.8 QG2 ILE 100 - HG3 PRO 412 far 0 99 0 - 5.1-17.0 HB3 LEU 96 - HG3 PRO 412 far 0 93 0 - 5.4-20.1 QG1 VAL 88 - HG3 PRO 412 far 0 100 0 - 5.8-9.9 HB3 LEU 96 - HG3 PRO 112 far 0 93 0 - 6.4-15.7 QD2 LEU 86 - HG3 PRO 112 far 0 90 0 - 7.0-11.5 QG2 ILE 100 - HG3 PRO 112 far 0 99 0 - 7.4-13.3 QD2 LEU 118 - HG3 PRO 112 far 0 98 0 - 8.2-9.8 QD1 LEU 118 - HG3 PRO 112 far 0 68 0 - 8.6-10.1 QD1 ILE 100 - HG3 PRO 112 far 0 68 0 - 8.9-14.6 QD1 LEU 118 - HG3 PRO 412 far 0 68 0 - 9.2-15.5 QD2 LEU 86 - HG3 PRO 412 far 0 90 0 - 9.8-17.1 Violated in 6 structures by 0.14 A. Peak 3778 from c13no.peaks (1.12, 1.82, 28.60 ppm; 4.28 A): 1 out of 4 assignments used, quality = 0.47: QG2 VAL 88 + HG3 PRO 112 OK 47 99 48 100 1.8-6.8 3149/1.8=91, 2.1/3777=71...(14) QG2 VAL 88 - HG3 PRO 412 far 0 99 0 - 6.5-11.5 QG1 VAL 119 - HG3 PRO 412 far 0 68 0 - 7.2-15.0 QG1 VAL 119 - HG3 PRO 112 far 0 68 0 - 7.4-10.3 Violated in 19 structures by 1.44 A. Peak 3779 from c13no.peaks (1.36, 1.82, 28.60 ppm; 4.13 A): 1 out of 8 assignments used, quality = 0.25: HG LEU 62 + HG3 PRO 112 OK 25 63 40 100 3.6-5.9 2.1/3747=71, ~8213=51...(23) HB3 LEU 65 - HG3 PRO 112 poor 18 90 23 88 3.8-9.2 2364/3777=37...(9) HB3 LEU 93 - HG3 PRO 412 far 7 100 8 - 2.1-19.9 HB3 LEU 93 - HG3 PRO 112 far 2 100 3 - 3.4-12.3 HG LEU 62 - HG3 PRO 412 far 2 63 3 - 4.7-10.1 HB3 LEU 65 - HG3 PRO 412 far 0 90 0 - 6.0-14.4 HB3 LEU 86 - HG3 PRO 112 far 0 65 0 - 7.5-12.9 HB3 LEU 45 - HG3 PRO 412 far 0 71 0 - 9.3-28.2 Violated in 19 structures by 0.93 A. Peak 3780 from c13no.peaks (3.81, 1.82, 28.60 ppm; 3.67 A): 1 out of 20 assignments used, quality = 1.00: HD3 PRO 112 + HG3 PRO 112 OK 100 100 100 100 2.3-3.0 2.3=100 HA3 GLY 94 - HG3 PRO 412 poor 16 78 20 - 2.0-21.7 HA GLU 113 - HG3 PRO 112 far 12 96 13 - 4.2-5.9 HA ARG 48 - HG3 PRO 412 far 9 73 13 - 2.6-21.5 HD2 PRO 97 - HG3 PRO 412 far 2 99 3 - 1.3-21.4 HA LEU 62 - HG3 PRO 112 far 2 60 3 - 4.0-6.5 HD3 PRO 98 - HG3 PRO 412 far 0 71 0 - 4.4-26.4 HA ARG 66 - HG3 PRO 112 far 0 97 0 - 5.2-10.7 HA GLU 81 - HG3 PRO 112 far 0 76 0 - 5.6-10.5 HD3 PRO 112 - HG3 PRO 412 far 0 100 0 - 6.1-12.8 HA3 GLY 94 - HG3 PRO 112 far 0 78 0 - 6.8-14.1 HA LEU 62 - HG3 PRO 412 far 0 60 0 - 7.0-11.6 HA GLU 81 - HG3 PRO 412 far 0 76 0 - 7.1-16.3 HA GLU 113 - HG3 PRO 412 far 0 96 0 - 7.2-13.1 HA ARG 66 - HG3 PRO 412 far 0 97 0 - 7.6-16.0 HA ARG 48 - HG3 PRO 112 far 0 73 0 - 7.6-15.3 HA LYS 80 - HG3 PRO 412 far 0 83 0 - 8.8-18.7 HA LYS 80 - HG3 PRO 112 far 0 83 0 - 8.9-14.4 HA2 GLY 110 - HG3 PRO 112 far 0 98 0 - 8.9-9.4 HA2 GLY 110 - HG3 PRO 412 far 0 98 0 - 9.6-18.3 Violated in 0 structures by 0.00 A. Peak 3781 from c13no.peaks (4.13, 1.82, 28.60 ppm; 3.87 A): 1 out of 8 assignments used, quality = 1.00: HD2 PRO 112 + HG3 PRO 112 OK 100 100 100 100 2.3-2.7 2.3=100 HD2 PRO 112 - HG3 PRO 412 far 2 100 3 - 4.3-13.9 HA PHE 50 - HG3 PRO 412 far 0 99 0 - 4.8-19.5 HA GLN 64 - HG3 PRO 412 far 0 93 0 - 6.3-16.9 HA PRO 98 - HG3 PRO 412 far 0 65 0 - 6.8-26.1 HA PHE 50 - HG3 PRO 112 far 0 99 0 - 7.7-16.0 HA GLU 99 - HG3 PRO 412 far 0 89 0 - 7.8-27.1 HA GLN 64 - HG3 PRO 112 far 0 93 0 - 8.9-13.2 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 20 assignments used, quality = 1.00: HD3 PRO 112 + HG2 PRO 112 OK 100 100 100 100 2.3-3.0 2.3=100 HA GLU 113 + HG2 PRO 112 OK 46 96 50 97 4.1-6.0 2.9/3812=48, ~549=35...(12) HA3 GLY 94 - HG2 PRO 412 poor 20 78 25 - 2.6-22.2 HA LEU 62 - HG2 PRO 112 poor 14 60 23 - 3.3-6.0 HA ARG 48 - HG2 PRO 412 far 11 73 15 - 3.4-21.9 HD2 PRO 97 - HG2 PRO 412 far 2 99 3 - 1.8-22.1 HA GLU 81 - HG2 PRO 112 far 0 76 0 - 4.8-9.3 HA ARG 66 - HG2 PRO 112 far 0 97 0 - 5.0-9.1 HD3 PRO 98 - HG2 PRO 412 far 0 71 0 - 5.1-26.6 HD3 PRO 112 - HG2 PRO 412 far 0 100 0 - 5.9-13.1 HA LEU 62 - HG2 PRO 412 far 0 60 0 - 7.2-12.1 HA GLU 81 - HG2 PRO 412 far 0 76 0 - 7.2-17.0 HA GLU 113 - HG2 PRO 412 far 0 96 0 - 7.4-13.3 HA LYS 80 - HG2 PRO 112 far 0 83 0 - 8.3-13.3 HA3 GLY 94 - HG2 PRO 112 far 0 78 0 - 8.5-13.5 HA2 GLY 110 - HG2 PRO 112 far 0 98 0 - 8.7-9.4 HA ARG 48 - HG2 PRO 112 far 0 73 0 - 8.9-13.7 HA ARG 66 - HG2 PRO 412 far 0 97 0 - 9.0-17.0 HA LYS 80 - HG2 PRO 412 far 0 83 0 - 9.5-19.3 HA VAL 104 - HG2 PRO 112 far 0 95 0 - 9.9-15.7 Violated in 0 structures by 0.00 A. Peak 3783 from c13no.peaks (4.13, 2.54, 28.60 ppm; 3.95 A): 1 out of 9 assignments used, quality = 1.00: HD2 PRO 112 + HG2 PRO 112 OK 100 100 100 100 2.3-2.7 2.3=100 HA PHE 50 - HG2 PRO 412 far 7 99 8 - 3.1-19.2 HD2 PRO 112 - HG2 PRO 412 far 2 100 3 - 4.3-13.9 HA PRO 98 - HG2 PRO 412 far 0 65 0 - 7.3-26.5 HA GLN 64 - HG2 PRO 412 far 0 93 0 - 8.0-17.4 HA GLN 64 - HG2 PRO 112 far 0 93 0 - 8.2-12.1 HA PHE 50 - HG2 PRO 112 far 0 99 0 - 8.2-14.9 HA GLU 99 - HG2 PRO 412 far 0 89 0 - 9.3-27.6 HA ALA 102 - HG2 PRO 412 far 0 100 0 - 9.6-26.6 Violated in 0 structures by 0.00 A. Peak 3784 from c13no.peaks (2.10, 2.54, 28.60 ppm; 3.66 A): 1 out of 18 assignments used, quality = 1.00: HB2 PRO 112 + HG2 PRO 112 OK 100 100 100 100 2.3-2.7 2.3=100 QB GLU 85 - HG2 PRO 112 far 14 81 18 - 3.4-6.6 HG3 PRO 97 - HG2 PRO 412 far 2 100 3 - 3.3-24.1 HB2 PRO 112 - HG2 PRO 412 far 0 100 0 - 5.1-10.8 QB GLU 114 - HG2 PRO 112 far 0 96 0 - 5.8-8.5 QB GLN 59 - HG2 PRO 112 far 0 99 0 - 6.5-10.0 QB GLN 59 - HG2 PRO 412 far 0 99 0 - 6.7-13.3 HG3 PRO 98 - HG2 PRO 412 far 0 100 0 - 7.5-28.7 HB3 PRO 58 - HG2 PRO 112 far 0 65 0 - 7.7-10.7 HG2 PRO 109 - HG2 PRO 112 far 0 100 0 - 8.1-9.8 QB GLU 85 - HG2 PRO 412 far 0 81 0 - 8.2-13.5 QB GLU 67 - HG2 PRO 412 far 0 83 0 - 8.4-16.8 QB GLN 105 - HG2 PRO 412 far 0 99 0 - 8.5-23.0 QB GLU 67 - HG2 PRO 112 far 0 83 0 - 8.5-11.7 QB PRO 75 - HG2 PRO 412 far 0 95 0 - 8.9-18.8 HG2 PRO 109 - HG2 PRO 412 far 0 100 0 - 9.0-19.3 QB PRO 75 - HG2 PRO 112 far 0 95 0 - 9.6-13.9 HB2 GLU 60 - HG2 PRO 412 far 0 73 0 - 9.6-17.1 Violated in 0 structures by 0.00 A. Peak 3785 from c13no.peaks (1.90, 2.54, 28.60 ppm; 3.43 A): 1 out of 12 assignments used, quality = 0.98: HB3 PRO 112 + HG2 PRO 112 OK 98 98 100 100 2.3-3.0 2.3=100 HG LEU 96 - HG2 PRO 412 far 0 71 0 - 4.5-18.1 HB3 GLU 113 - HG2 PRO 112 far 0 85 0 - 4.7-7.0 QB ALA 61 - HG2 PRO 112 far 0 99 0 - 4.8-8.4 QB ALA 61 - HG2 PRO 412 far 0 99 0 - 6.6-11.1 HB3 PRO 112 - HG2 PRO 412 far 0 98 0 - 6.6-11.6 HB3 PRO 109 - HG2 PRO 112 far 0 95 0 - 7.0-8.5 HB2 LYS 80 - HG2 PRO 412 far 0 68 0 - 7.1-19.1 HB2 LYS 80 - HG2 PRO 112 far 0 68 0 - 7.1-13.9 HB3 GLU 113 - HG2 PRO 412 far 0 85 0 - 7.7-14.4 HG LEU 96 - HG2 PRO 112 far 0 71 0 - 7.9-14.3 QB ARG 46 - HG2 PRO 412 far 0 71 0 - 8.3-20.7 Violated in 0 structures by 0.00 A. Peak 3786 from c13no.peaks (1.83, 2.54, 28.60 ppm; 3.34 A): 1 out of 10 assignments used, quality = 1.00: HG3 PRO 112 + HG2 PRO 112 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLN 91 - HG2 PRO 412 far 2 97 3 - 2.8-18.7 HG3 PRO 112 - HG2 PRO 412 far 0 100 0 - 4.7-11.6 HG2 GLN 91 - HG2 PRO 112 far 0 97 0 - 5.4-11.3 HB ILE 100 - HG2 PRO 412 far 0 96 0 - 5.6-22.0 HG LEU 87 - HG2 PRO 112 far 0 87 0 - 6.2-9.6 HG LEU 84 - HG2 PRO 112 far 0 99 0 - 6.8-11.2 HG LEU 86 - HG2 PRO 112 far 0 81 0 - 8.2-11.7 HG LEU 84 - HG2 PRO 412 far 0 99 0 - 8.8-18.2 HG LEU 87 - HG2 PRO 412 far 0 87 0 - 9.9-18.8 Violated in 0 structures by 0.00 A. Peak 3787 from c13no.peaks (1.36, 2.54, 28.60 ppm; 4.97 A increased from 4.41 A): 2 out of 7 assignments used, quality = 0.75: HB3 LEU 89 + HG2 PRO 112 OK 66 71 95 99 3.3-5.0 ~3758=58, 3.9/3811=53...(10) HB3 LEU 65 + HG2 PRO 112 OK 26 98 28 98 4.2-7.8 3.1/3790=58...(9) HB3 LEU 93 - HG2 PRO 412 far 10 97 10 - 2.7-21.1 HB3 LEU 93 - HG2 PRO 112 far 5 97 5 - 4.9-11.9 HB3 LEU 89 - HG2 PRO 412 far 0 71 0 - 5.8-14.9 HB3 LEU 65 - HG2 PRO 412 far 0 98 0 - 5.9-14.3 HB3 LEU 86 - HG2 PRO 112 far 0 83 0 - 8.4-11.5 Violated in 0 structures by 0.00 A. Peak 3788 from c13no.peaks (1.12, 2.54, 28.60 ppm; 5.30 A increased from 4.99 A): 1 out of 4 assignments used, quality = 0.94: QG2 VAL 88 + HG2 PRO 112 OK 94 99 95 100 2.0-5.8 3149=99, 3778/1.8=97...(12) QG1 VAL 119 - HG2 PRO 112 far 0 68 0 - 7.3-10.7 QG2 VAL 88 - HG2 PRO 412 far 0 99 0 - 7.9-12.0 QG1 VAL 119 - HG2 PRO 412 far 0 68 0 - 8.3-15.2 Violated in 6 structures by 0.14 A. Peak 3789 from c13no.peaks (0.90, 2.54, 28.60 ppm; 4.27 A): 1 out of 14 assignments used, quality = 1.00: QG1 VAL 88 + HG2 PRO 112 OK 100 100 100 100 1.3-3.4 2.1/3149=88, 3796/2.3=77...(18) QD1 LEU 93 - HG2 PRO 412 far 3 60 5 - 3.7-16.8 QD1 ILE 100 - HG2 PRO 412 far 2 68 3 - 4.3-18.1 QD1 LEU 93 - HG2 PRO 112 far 2 60 3 - 4.8-8.9 HB3 LEU 96 - HG2 PRO 412 far 0 93 0 - 5.4-20.6 QG2 ILE 100 - HG2 PRO 412 far 0 99 0 - 6.1-17.2 QD2 LEU 86 - HG2 PRO 112 far 0 90 0 - 6.9-10.7 QG1 VAL 88 - HG2 PRO 412 far 0 100 0 - 6.9-10.7 HB3 LEU 96 - HG2 PRO 112 far 0 93 0 - 7.3-16.1 QG2 ILE 100 - HG2 PRO 112 far 0 99 0 - 7.4-13.8 QD1 LEU 118 - HG2 PRO 112 far 0 68 0 - 8.4-9.8 QD2 LEU 118 - HG2 PRO 112 far 0 98 0 - 8.7-10.1 QD1 ILE 100 - HG2 PRO 112 far 0 68 0 - 9.0-15.0 QD2 LEU 86 - HG2 PRO 412 far 0 90 0 - 9.2-17.9 Violated in 1 structures by 0.00 A. Peak 3790 from c13no.peaks (0.77, 2.54, 28.60 ppm; 5.44 A increased from 4.58 A): 1 out of 9 assignments used, quality = 0.83: QD1 LEU 65 + HG2 PRO 112 OK 83 92 90 100 2.7-5.8 8282/3789=73...(10) QD1 LEU 87 - HG2 PRO 112 poor 15 60 25 - 5.1-9.7 QD1 LEU 65 - HG2 PRO 412 far 14 92 15 - 4.0-11.7 QD2 LEU 93 - HG2 PRO 112 far 11 60 18 - 4.3-10.8 QD2 LEU 93 - HG2 PRO 412 far 6 60 10 - 5.2-15.5 QD1 LEU 84 - HG2 PRO 112 far 0 60 0 - 6.7-10.4 QD1 LEU 87 - HG2 PRO 412 far 0 60 0 - 7.9-16.0 QD1 LEU 84 - HG2 PRO 412 far 0 60 0 - 9.2-16.9 HG LEU 73 - HG2 PRO 112 far 0 76 0 - 9.2-14.9 Violated in 6 structures by 0.24 A. Peak 3791 from c13no.peaks (0.49, 1.91, 32.80 ppm; 4.46 A increased from 4.19 A): 1 out of 2 assignments used, quality = 0.96: QD1 LEU 62 + HB3 PRO 112 OK 96 96 100 100 1.6-4.6 3792/1.8=86, 2.1/3751=77...(28) QD1 LEU 62 - HB3 PRO 412 poor 19 96 23 89 4.5-7.2 ~8264=60, ~8268=53...(8) Violated in 1 structures by 0.01 A. Peak 3792 from c13no.peaks (0.50, 2.10, 32.80 ppm; 4.02 A): 1 out of 2 assignments used, quality = 0.85: QD1 LEU 62 + HB2 PRO 112 OK 85 85 100 100 1.3-3.5 2.1/2266=81, 3791/1.8=52...(29) QD1 LEU 62 - HB2 PRO 412 far 15 85 18 - 3.7-6.5 Violated in 0 structures by 0.00 A. Peak 3793 from c13no.peaks (0.75, 2.10, 32.80 ppm; 4.08 A): 2 out of 10 assignments used, quality = 0.77: QD2 LEU 89 + HB2 PRO 112 OK 54 90 60 99 1.8-5.7 3744/2.3=83, 3776/2.3=51...(13) QD1 LEU 65 + HB2 PRO 112 OK 49 100 50 98 2.6-5.6 2361/2266=56...(15) QD1 LEU 65 - HB2 PRO 412 far 5 100 5 - 3.7-10.4 QD2 LEU 89 - HB2 PRO 412 far 2 90 3 - 3.4-12.3 QD1 LEU 87 - HB2 PRO 112 far 0 93 0 - 6.2-11.5 QD2 LEU 45 - HB3 PRO 38 far 0 57 0 - 7.4-10.6 QD1 LEU 87 - HB2 PRO 412 far 0 93 0 - 8.4-15.2 QD1 LEU 84 - HB2 PRO 112 far 0 93 0 - 8.5-12.4 QD1 LEU 84 - HB2 PRO 412 far 0 93 0 - 9.2-16.2 QD2 LEU 45 - HB2 PRO 412 far 0 73 0 - 9.6-21.8 Violated in 11 structures by 0.24 A. Peak 3794 from c13no.peaks (0.90, 2.10, 32.80 ppm; 4.46 A increased from 3.96 A): 1 out of 14 assignments used, quality = 0.97: QG1 VAL 88 + HB2 PRO 112 OK 97 100 98 100 2.1-4.8 3796/1.8=89...(23) HB3 LEU 96 - HB2 PRO 412 far 12 93 13 - 4.2-18.0 QD1 LEU 93 - HB2 PRO 112 far 6 60 10 - 2.7-8.4 QD1 LEU 93 - HB2 PRO 412 far 3 60 5 - 4.0-15.2 QD1 ILE 100 - HB2 PRO 412 far 2 68 3 - 2.9-16.0 QG2 ILE 100 - HB2 PRO 412 far 0 99 0 - 5.3-15.2 HB3 LEU 96 - HB2 PRO 112 far 0 93 0 - 5.4-13.9 QG2 ILE 100 - HB2 PRO 112 far 0 99 0 - 5.5-12.0 QG1 VAL 88 - HB2 PRO 412 far 0 100 0 - 6.1-9.4 QD1 ILE 100 - HB2 PRO 112 far 0 68 0 - 7.1-13.0 QD1 LEU 118 - HB2 PRO 112 far 0 68 0 - 7.5-8.8 QD2 LEU 118 - HB2 PRO 112 far 0 98 0 - 7.7-9.1 QD2 LEU 86 - HB2 PRO 112 far 0 90 0 - 8.6-12.6 QD1 LEU 118 - HB2 PRO 412 far 0 68 0 - 9.8-14.7 Violated in 5 structures by 0.05 A. Peak 3795 from c13no.peaks (0.75, 1.91, 32.80 ppm; 4.30 A): 2 out of 8 assignments used, quality = 1.00: QD1 LEU 65 + HB3 PRO 112 OK 99 100 100 99 3.1-4.4 8282/3796=59...(16) QD2 LEU 89 + HB3 PRO 112 OK 86 90 95 100 1.9-5.1 3744/2.3=89, 3776/2.3=54...(12) QD1 LEU 65 - HB3 PRO 412 far 3 100 3 - 4.7-10.8 QD2 LEU 89 - HB3 PRO 412 far 2 90 3 - 4.4-12.9 QD1 LEU 87 - HB3 PRO 112 far 0 93 0 - 5.9-10.3 QD1 LEU 84 - HB3 PRO 112 far 0 93 0 - 8.2-11.7 QD2 LEU 45 - HB3 PRO 412 far 0 73 0 - 9.4-22.7 QD1 LEU 87 - HB3 PRO 412 far 0 93 0 - 9.4-15.8 Violated in 0 structures by 0.00 A. Peak 3796 from c13no.peaks (0.90, 1.91, 32.80 ppm; 3.92 A): 1 out of 13 assignments used, quality = 1.00: QG1 VAL 88 + HB3 PRO 112 OK 100 100 100 100 1.7-4.0 3794/1.8=61, 3789/2.3=60...(22) QD1 LEU 93 - HB3 PRO 112 far 3 60 5 - 3.8-7.5 QD1 ILE 100 - HB3 PRO 412 far 2 68 3 - 4.4-16.4 HB3 LEU 96 - HB3 PRO 112 far 0 93 0 - 4.7-13.9 QD1 LEU 93 - HB3 PRO 412 far 0 60 0 - 5.0-14.9 QG2 ILE 100 - HB3 PRO 112 far 0 99 0 - 5.5-12.2 HB3 LEU 96 - HB3 PRO 412 far 0 93 0 - 5.6-18.9 QG2 ILE 100 - HB3 PRO 412 far 0 99 0 - 6.7-15.8 QG1 VAL 88 - HB3 PRO 412 far 0 100 0 - 7.0-9.9 QD1 ILE 100 - HB3 PRO 112 far 0 68 0 - 7.3-13.2 QD1 LEU 118 - HB3 PRO 112 far 0 68 0 - 7.3-8.8 QD2 LEU 118 - HB3 PRO 112 far 0 98 0 - 7.6-9.3 QD2 LEU 86 - HB3 PRO 112 far 0 90 0 - 8.0-11.5 Violated in 2 structures by 0.00 A. Peak 3797 from c13no.peaks (1.83, 2.10, 32.80 ppm; 3.26 A): 1 out of 10 assignments used, quality = 1.00: HG3 PRO 112 + HB2 PRO 112 OK 100 100 100 100 2.3-2.7 2.3=100 HG2 GLN 91 - HB2 PRO 412 far 2 97 3 - 3.4-17.0 HG3 PRO 112 - HB2 PRO 412 far 0 100 0 - 4.6-10.8 HB ILE 100 - HB2 PRO 412 far 0 96 0 - 5.2-19.5 HG2 GLN 91 - HB2 PRO 112 far 0 97 0 - 5.3-11.0 HG LEU 87 - HB2 PRO 112 far 0 87 0 - 7.4-12.0 HB ILE 100 - HB2 PRO 112 far 0 96 0 - 8.0-15.2 HG LEU 84 - HB2 PRO 412 far 0 99 0 - 9.0-17.6 HG LEU 84 - HB2 PRO 112 far 0 99 0 - 9.1-13.6 HG LEU 86 - HB2 PRO 112 far 0 81 0 - 9.6-13.9 Violated in 0 structures by 0.00 A. Peak 3798 from c13no.peaks (1.91, 2.10, 32.80 ppm; 2.97 A): 1 out of 14 assignments used, quality = 1.00: HB3 PRO 112 + HB2 PRO 112 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 93 - HB2 PRO 112 far 4 89 5 - 2.5-10.1 HB2 LEU 93 - HB2 PRO 412 far 2 89 3 - 2.5-18.4 QB ALA 61 - HB2 PRO 112 far 0 83 0 - 4.9-6.8 HB3 GLU 113 - HB2 PRO 112 far 0 100 0 - 5.3-6.1 QB ALA 61 - HB2 PRO 412 far 0 83 0 - 5.8-9.4 HB3 PRO 112 - HB2 PRO 412 far 0 100 0 - 5.9-9.8 HB3 GLU 113 - HB2 PRO 412 far 0 100 0 - 7.0-13.8 HB3 PRO 109 - HB2 PRO 112 far 0 65 0 - 7.1-8.0 QB ARG 46 - HB3 PRO 38 far 0 80 0 - 7.6-9.7 HB3 GLU 81 - HB2 PRO 412 far 0 68 0 - 8.2-18.6 HG LEU 118 - HB2 PRO 112 far 0 81 0 - 8.3-9.7 HB3 GLU 81 - HB3 PRO 338 far 0 53 0 - 8.7-37.8 HB3 GLU 81 - HB2 PRO 112 far 0 68 0 - 8.9-12.3 Violated in 0 structures by 0.00 A. Peak 3799 from c13no.peaks (4.13, 1.91, 32.80 ppm; 4.41 A): 1 out of 7 assignments used, quality = 1.00: HD2 PRO 112 + HB3 PRO 112 OK 100 100 100 100 3.9-3.9 3.0=100 HA PHE 50 - HB3 PRO 412 far 5 99 5 - 4.2-18.5 HD2 PRO 112 - HB3 PRO 412 far 0 100 0 - 6.1-13.3 HA GLN 64 - HB3 PRO 412 far 0 93 0 - 7.9-16.0 HA PHE 50 - HB3 PRO 112 far 0 99 0 - 8.2-13.1 HA PRO 98 - HB3 PRO 412 far 0 65 0 - 8.8-24.6 HA GLN 64 - HB3 PRO 112 far 0 93 0 - 9.0-11.5 Violated in 0 structures by 0.00 A. Peak 3800 from c13no.peaks (3.81, 1.91, 32.80 ppm; 4.26 A): 2 out of 21 assignments used, quality = 1.00: HD3 PRO 112 + HB3 PRO 112 OK 100 100 100 100 3.0-3.0 3.0=100 HA LEU 62 + HB3 PRO 112 OK 30 60 55 91 3.2-5.5 4.0/3751=49, 4.0/3791=40...(12) HA3 GLY 94 - HB3 PRO 412 poor 20 78 25 - 2.0-20.4 HA GLU 113 - HB3 PRO 112 far 12 96 13 - 3.9-5.6 HD2 PRO 97 - HB3 PRO 412 far 2 99 3 - 2.9-19.9 HA ARG 48 - HB3 PRO 412 far 0 73 0 - 5.4-20.7 HA ARG 66 - HB3 PRO 112 far 0 97 0 - 6.4-10.4 HA GLU 81 - HB3 PRO 112 far 0 76 0 - 6.9-11.5 HD3 PRO 98 - HB3 PRO 412 far 0 71 0 - 7.0-24.9 HA GLU 113 - HB3 PRO 412 far 0 96 0 - 7.4-12.7 HA3 GLY 94 - HB3 PRO 112 far 0 78 0 - 7.6-11.3 HD3 PRO 112 - HB3 PRO 412 far 0 100 0 - 7.7-12.4 HA LEU 62 - HB3 PRO 412 far 0 60 0 - 7.8-10.7 HA VAL 104 - HB3 PRO 112 far 0 95 0 - 8.2-14.1 HA ARG 48 - HB3 PRO 112 far 0 73 0 - 8.4-12.6 HA GLU 81 - HB3 PRO 412 far 0 76 0 - 8.5-18.2 HD2 PRO 97 - HB3 PRO 112 far 0 99 0 - 8.8-15.7 HD3 PRO 58 - HB3 PRO 112 far 0 100 0 - 8.9-12.3 HA2 GLY 110 - HB3 PRO 112 far 0 98 0 - 9.0-9.6 HA GLU 54 - HB3 PRO 412 far 0 81 0 - 9.4-19.6 HA ARG 66 - HB3 PRO 412 far 0 97 0 - 9.7-15.8 Violated in 0 structures by 0.00 A. Peak 3801 from c13no.peaks (3.81, 2.10, 32.80 ppm; 3.98 A): 3 out of 21 assignments used, quality = 1.00: HD3 PRO 112 + HB2 PRO 112 OK 100 100 100 100 3.0-3.9 3.0=100 HA GLU 113 + HB2 PRO 112 OK 81 96 88 97 3.9-4.3 3.6/3807=32...(15) HA LEU 62 + HB2 PRO 112 OK 27 60 50 90 3.3-6.2 4.0/2266=52, 4.0/3792=46...(11) HA3 GLY 94 - HB2 PRO 412 poor 16 78 20 - 1.0-20.3 HD2 PRO 97 - HB2 PRO 412 far 2 99 3 - 2.1-19.5 HA ARG 48 - HB2 PRO 412 far 0 73 0 - 4.6-20.3 HA GLU 113 - HB2 PRO 412 far 0 96 0 - 6.0-11.6 HA LEU 62 - HB2 PRO 412 far 0 60 0 - 6.1-10.7 HA ARG 66 - HB2 PRO 112 far 0 97 0 - 6.3-11.3 HA3 GLY 94 - HB2 PRO 112 far 0 78 0 - 6.5-12.8 HD3 PRO 98 - HB2 PRO 412 far 0 71 0 - 6.7-24.3 HD3 PRO 112 - HB2 PRO 412 far 0 100 0 - 6.9-12.6 HA GLU 81 - HB2 PRO 112 far 0 76 0 - 7.0-11.8 HA GLU 81 - HB2 PRO 412 far 0 76 0 - 7.7-16.8 HA ARG 66 - HB2 PRO 412 far 0 97 0 - 8.0-15.7 HA GLU 54 - HB2 PRO 412 far 0 81 0 - 8.3-19.3 HD3 PRO 58 - HB2 PRO 112 far 0 100 0 - 8.5-11.6 HA VAL 104 - HB2 PRO 112 far 0 95 0 - 8.8-14.3 HA ARG 48 - HB2 PRO 112 far 0 73 0 - 9.0-14.0 HD2 PRO 97 - HB2 PRO 112 far 0 99 0 - 9.1-15.6 HA2 GLY 110 - HB2 PRO 112 far 0 98 0 - 9.1-10.1 Violated in 0 structures by 0.00 A. Peak 3802 from c13no.peaks (4.13, 2.10, 32.80 ppm; 4.15 A): 1 out of 8 assignments used, quality = 1.00: HD2 PRO 112 + HB2 PRO 112 OK 100 100 100 100 3.0-4.0 3.0=100 HA PHE 50 - HB2 PRO 412 far 0 99 0 - 5.2-17.5 HD2 PRO 112 - HB2 PRO 412 far 0 100 0 - 5.4-13.0 HA GLN 64 - HB2 PRO 412 far 0 93 0 - 6.4-15.2 HA PRO 98 - HB2 PRO 412 far 0 65 0 - 7.3-24.3 HA PHE 50 - HB2 PRO 112 far 0 99 0 - 7.6-14.0 HA GLN 64 - HB2 PRO 112 far 0 93 0 - 8.9-12.7 HA GLU 99 - HB2 PRO 412 far 0 89 0 - 9.7-25.1 Violated in 0 structures by 0.00 A. Peak 3803 from c13no.peaks (7.82, 3.98, 66.42 ppm; 5.20 A): 1 out of 5 assignments used, quality = 0.96: H GLU 114 + HA PRO 112 OK 96 96 100 100 3.5-4.7 535/3.5=85, 534/3804=76...(9) H LEU 118 - HA PRO 112 far 0 90 0 - 6.4-8.3 H ALA 61 - HA PRO 112 far 0 63 0 - 6.6-9.7 H ALA 61 - HA PRO 412 far 0 63 0 - 8.2-14.2 H GLU 114 - HA PRO 412 far 0 96 0 - 8.5-16.0 Violated in 0 structures by 0.00 A. Peak 3804 from c13no.peaks (7.96, 3.98, 66.42 ppm; 4.33 A): 1 out of 4 assignments used, quality = 0.97: H ALA 115 + HA PRO 112 OK 97 98 100 99 3.0-3.9 1287/3744=66...(10) H VAL 104 - HA PRO 112 far 0 97 0 - 6.8-13.1 H ALA 115 - HA PRO 412 far 0 98 0 - 9.8-15.7 H GLY 121 - HA PRO 112 far 0 97 0 - 10.0-12.6 Violated in 0 structures by 0.00 A. Peak 3805 from c13no.peaks (8.53, 3.98, 66.42 ppm; 4.49 A): 1 out of 4 assignments used, quality = 0.77: H ALA 116 + HA PRO 112 OK 77 81 100 96 2.0-4.3 565/3804=54, 3.6/3742=46...(10) H LEU 89 - HA PRO 112 far 13 85 15 - 4.2-7.4 H ALA 116 - HA PRO 412 far 0 81 0 - 9.6-14.6 H LEU 89 - HA PRO 412 far 0 85 0 - 9.8-16.2 Violated in 1 structures by 0.01 A. Peak 3807 from c13no.peaks (7.83, 2.10, 32.80 ppm; 5.50 A increased from 5.29 A): 1 out of 6 assignments used, quality = 0.98: H GLU 114 + HB2 PRO 112 OK 98 99 100 99 4.6-5.9 535/3.7=92, 3803/2.3=60...(5) H ALA 43 - HB3 PRO 38 lone 0 59 80 1 5.1-6.5 H GLN 82 - HB3 PRO 338 far 0 76 0 - 7.8-37.6 H GLU 114 - HB2 PRO 412 far 0 99 0 - 8.3-14.3 H LEU 118 - HB2 PRO 112 far 0 100 0 - 8.4-9.9 HE21 GLN 71 - HB3 PRO 38 far 0 48 0 - 9.6-12.9 Violated in 8 structures by 0.10 A. Peak 3808 from c13no.peaks (8.94, 1.91, 32.80 ppm; 4.43 A): 1 out of 5 assignments used, quality = 0.93: H GLU 113 + HB3 PRO 112 OK 93 93 100 100 2.6-4.3 3.7=100 H VAL 88 - HB3 PRO 112 far 0 89 0 - 5.9-8.6 H GLU 113 - HB3 PRO 412 far 0 93 0 - 7.8-13.0 H GLY 110 - HB3 PRO 112 far 0 73 0 - 7.9-8.9 H VAL 88 - HB3 PRO 412 far 0 89 0 - 9.8-16.1 Violated in 0 structures by 0.00 A. Peak 3809 from c13no.peaks (8.94, 3.98, 66.42 ppm; 5.11 A): 1 out of 4 assignments used, quality = 0.93: H GLU 113 + HA PRO 112 OK 93 93 100 100 3.4-3.6 3.5=100 H GLY 110 - HA PRO 112 far 0 73 0 - 6.3-7.1 H GLU 113 - HA PRO 412 far 0 93 0 - 6.8-14.3 H VAL 88 - HA PRO 112 far 0 89 0 - 7.2-10.4 Violated in 0 structures by 0.00 A. Peak 3810 from c13no.peaks (8.94, 2.10, 32.80 ppm; 4.61 A): 1 out of 5 assignments used, quality = 0.93: H GLU 113 + HB2 PRO 112 OK 93 93 100 100 2.8-3.7 3.7=100 H VAL 88 - HB2 PRO 112 far 0 89 0 - 5.9-9.7 H GLU 113 - HB2 PRO 412 far 0 93 0 - 6.1-12.3 H GLY 110 - HB2 PRO 112 far 0 73 0 - 8.6-9.4 H VAL 88 - HB2 PRO 412 far 0 89 0 - 9.6-15.7 Violated in 0 structures by 0.00 A. Peak 3811 from c13no.peaks (8.51, 2.54, 28.60 ppm; 5.26 A increased from 4.67 A): 1 out of 7 assignments used, quality = 1.00: H LEU 89 + HG2 PRO 112 OK 100 100 100 100 3.1-5.2 3813/1.8=88, 470/2.3=86...(10) H ALA 116 - HG2 PRO 112 far 10 100 10 - 5.4-7.6 H GLN 101 - HG2 PRO 412 far 0 96 0 - 6.8-22.8 H LEU 89 - HG2 PRO 412 far 0 100 0 - 6.9-15.2 H GLN 59 - HG2 PRO 112 far 0 85 0 - 8.3-11.9 H LEU 68 - HG2 PRO 112 far 0 100 0 - 8.5-11.8 H LEU 68 - HG2 PRO 412 far 0 100 0 - 9.6-18.7 Violated in 3 structures by 0.03 A. Peak 3812 from c13no.peaks (8.94, 2.54, 28.60 ppm; 4.71 A): 1 out of 6 assignments used, quality = 0.93: H GLU 113 + HG2 PRO 112 OK 93 93 100 100 1.7-4.1 549/2.3=84, 3814/1.8=60...(10) H VAL 88 - HG2 PRO 112 far 16 89 18 - 4.9-8.0 H GLU 113 - HG2 PRO 412 far 0 93 0 - 7.8-13.9 H GLY 110 - HG2 PRO 112 far 0 73 0 - 8.6-9.3 H VAL 88 - HG2 PRO 412 far 0 89 0 - 9.4-16.6 H GLY 110 - HG2 PRO 412 far 0 73 0 - 9.7-18.7 Violated in 0 structures by 0.00 A. Peak 3813 from c13no.peaks (8.52, 1.82, 28.60 ppm; 4.67 A): 1 out of 8 assignments used, quality = 0.49: H LEU 89 + HG3 PRO 112 OK 49 97 50 100 1.7-6.6 1129/1.8=89, 470/2.3=63...(11) H ALA 116 - HG3 PRO 112 far 0 96 0 - 5.3-7.4 H GLN 101 - HG3 PRO 412 far 0 81 0 - 5.8-22.4 H LEU 89 - HG3 PRO 412 far 0 97 0 - 7.5-13.9 H LEU 68 - HG3 PRO 112 far 0 100 0 - 8.3-13.4 H GLN 59 - HG3 PRO 112 far 0 63 0 - 8.5-11.5 H ALA 116 - HG3 PRO 412 far 0 96 0 - 9.4-13.8 H LEU 68 - HG3 PRO 412 far 0 100 0 - 9.8-18.7 Violated in 16 structures by 1.08 A. Peak 3814 from c13no.peaks (8.94, 1.82, 28.60 ppm; 4.68 A): 2 out of 6 assignments used, quality = 0.95: H GLU 113 + HG3 PRO 112 OK 93 93 100 100 1.9-3.8 549/2.3=84, 3812/1.8=78...(10) H VAL 88 + HG3 PRO 112 OK 30 89 35 96 3.9-9.4 4.0/3778=59, 4.0/3777=58...(10) H GLU 113 - HG3 PRO 412 far 0 93 0 - 7.1-13.6 H GLY 110 - HG3 PRO 412 far 0 73 0 - 8.5-17.5 H GLY 110 - HG3 PRO 112 far 0 73 0 - 8.5-9.4 H VAL 88 - HG3 PRO 412 far 0 89 0 - 8.9-15.8 Violated in 0 structures by 0.00 A. Peak 3815 from c13no.peaks (8.94, 4.13, 51.57 ppm; 4.91 A): 1 out of 6 assignments used, quality = 0.93: H GLU 113 + HD2 PRO 112 OK 93 93 100 100 2.6-2.8 549=92, 3812/2.3=78...(10) H VAL 88 - HD2 PRO 112 poor 18 89 20 - 5.0-8.7 H GLU 113 - HD2 PRO 412 far 0 93 0 - 6.2-15.8 H GLY 110 - HD2 PRO 112 far 0 73 0 - 6.8-7.3 H GLY 110 - HD2 PRO 412 far 0 73 0 - 9.2-20.0 H VAL 88 - HD2 PRO 412 far 0 89 0 - 9.4-18.4 Violated in 0 structures by 0.00 A. Peak 3816 from c13no.peaks (8.94, 3.81, 51.57 ppm; 5.08 A): 2 out of 4 assignments used, quality = 0.95: H GLU 113 + HD3 PRO 112 OK 93 93 100 100 2.9-3.9 549/1.8=93, 3812/2.3=82...(11) H VAL 88 + HD3 PRO 112 OK 25 89 33 87 4.5-7.5 4.7/470=38, 4.0/8202=33...(9) H GLY 110 - HD3 PRO 112 far 0 73 0 - 6.5-7.4 H GLU 113 - HD3 PRO 412 far 0 93 0 - 8.0-15.1 Violated in 0 structures by 0.00 A. Peak 3817 from c13no.peaks (7.84, 2.46, 37.66 ppm; 4.89 A increased from 4.34 A): 1 out of 8 assignments used, quality = 0.93: H GLU 114 + HG2 GLU 113 OK 93 93 100 100 3.4-4.9 3828/3.0=86, 3.6/1429=78...(5) H GLU 85 - HG2 GLU 113 far 2 60 3 - 5.5-12.5 H LEU 118 - HG2 GLU 113 far 0 97 0 - 6.9-9.8 H GLN 82 - HG2 GLU 113 far 0 99 0 - 7.9-14.7 H GLU 114 - HG2 GLU 413 far 0 93 0 - 8.1-15.9 H GLU 85 - HG2 GLU 413 far 0 60 0 - 8.3-18.6 H GLN 82 - HG2 GLU 413 far 0 99 0 - 9.2-18.4 H LEU 118 - HG2 GLU 413 far 0 97 0 - 9.3-18.3 Violated in 2 structures by 0.00 A. Peak 3818 from c13no.peaks (8.94, 2.46, 37.66 ppm; 4.11 A): 1 out of 6 assignments used, quality = 0.93: H GLU 113 + HG2 GLU 113 OK 93 93 100 100 1.4-3.9 1266=86, 1267/1.8=77...(11) H VAL 88 - HG2 GLU 113 far 0 89 0 - 5.3-12.7 H GLU 113 - HG2 GLU 413 far 0 93 0 - 7.2-14.8 H GLY 110 - HG2 GLU 413 far 0 73 0 - 7.2-20.3 H VAL 88 - HG2 GLU 413 far 0 89 0 - 7.3-18.7 H GLY 110 - HG2 GLU 113 far 0 73 0 - 7.8-10.6 Violated in 1 structures by 0.00 A. Peak 3819 from c13no.peaks (7.84, 2.22, 37.66 ppm; 5.23 A increased from 4.40 A): 1 out of 9 assignments used, quality = 0.93: H GLU 114 + HG3 GLU 113 OK 93 93 100 100 3.2-5.3 3828/3.0=92, 3817/1.8=88...(5) H GLU 85 - HG3 GLU 113 far 3 60 5 - 5.1-11.8 H GLU 85 - HG3 GLU 413 far 0 60 0 - 7.3-18.6 H GLN 82 - HG3 GLU 113 far 0 99 0 - 7.3-13.4 H LEU 118 - HG3 GLU 113 far 0 97 0 - 7.7-10.4 H GLU 114 - HG3 GLU 413 far 0 93 0 - 7.9-16.7 H GLN 82 - HG3 GLU 413 far 0 99 0 - 8.9-18.3 H LEU 118 - HG3 GLU 413 far 0 97 0 - 9.4-19.1 HE21 GLN 71 - HG3 GLU 413 far 0 83 0 - 9.4-24.8 Violated in 2 structures by 0.01 A. Peak 3820 from c13no.peaks (8.94, 2.22, 37.66 ppm; 4.15 A): 1 out of 6 assignments used, quality = 1.00: H GLU 113 + HG3 GLU 113 OK 100 100 100 100 1.6-4.1 1267=100, 1266/1.8=84...(11) H VAL 88 - HG3 GLU 113 far 0 68 0 - 5.6-12.5 H GLY 110 - HG3 GLU 413 far 0 92 0 - 6.0-20.9 H VAL 88 - HG3 GLU 413 far 0 68 0 - 6.9-18.4 H GLY 110 - HG3 GLU 113 far 0 92 0 - 7.9-11.3 H GLU 113 - HG3 GLU 413 far 0 100 0 - 8.0-14.6 Violated in 0 structures by 0.00 A. Peak 3821 from c13no.peaks (8.94, 3.80, 61.11 ppm; 3.70 A): 1 out of 10 assignments used, quality = 0.93: H GLU 113 + HA GLU 113 OK 93 93 100 100 2.7-2.9 2.9=100 H VAL 88 - HA ARG 66 far 8 46 18 - 3.9-5.2 H GLU 113 - HA ARG 66 far 0 49 0 - 6.2-13.1 H VAL 88 - HA GLU 113 far 0 89 0 - 7.4-13.5 H GLU 113 - HA ARG 366 far 0 49 0 - 7.7-18.1 H VAL 88 - HA GLU 413 far 0 89 0 - 8.1-18.5 H GLY 110 - HA GLU 113 far 0 73 0 - 8.5-9.7 H GLY 110 - HA GLU 413 far 0 73 0 - 8.9-20.5 H VAL 88 - HA ARG 366 far 0 46 0 - 9.5-18.2 H GLU 113 - HA GLU 413 far 0 93 0 - 9.6-14.2 Violated in 0 structures by 0.00 A. Peak 3822 from c13no.peaks (7.83, 3.80, 61.11 ppm; 4.11 A): 1 out of 7 assignments used, quality = 0.99: H GLU 114 + HA GLU 113 OK 99 99 100 100 3.3-3.6 3.6=100 H LEU 118 - HA GLU 113 far 0 100 0 - 5.9-7.3 HE21 GLN 71 - HA ARG 66 far 0 29 0 - 7.2-8.2 H GLN 82 - HA ARG 66 far 0 49 0 - 8.1-9.5 H GLU 114 - HA ARG 66 far 0 56 0 - 8.2-15.3 H GLU 114 - HA ARG 366 far 0 56 0 - 8.8-20.5 HE21 GLN 71 - HA GLU 413 far 0 63 0 - 10.0-24.2 Violated in 0 structures by 0.00 A. Peak 3823 from c13no.peaks (7.39, 3.80, 61.11 ppm; 4.44 A): 2 out of 12 assignments used, quality = 0.70: H GLU 67 + HA ARG 66 OK 56 56 100 100 3.4-3.6 3.6=100 QE PHE 47 + HA ARG 66 OK 32 34 100 96 1.9-4.5 3164/3844=51, 91/8158=34...(12) H GLU 67 - HA GLU 413 far 2 99 3 - 4.1-18.2 QE PHE 47 - HA GLU 413 far 2 71 3 - 5.0-16.0 QE PHE 47 - HA ARG 366 far 0 34 0 - 5.8-17.3 HH2 TRP 72 - HA ARG 366 far 0 57 0 - 7.4-22.0 QE PHE 47 - HA GLU 113 far 0 71 0 - 7.5-13.3 HH2 TRP 72 - HA ARG 66 far 0 57 0 - 7.6-9.2 H GLU 67 - HA GLU 113 far 0 99 0 - 7.7-15.8 HZ2 TRP 72 - HA ARG 66 far 0 28 0 - 8.9-10.2 HZ2 TRP 72 - HA ARG 366 far 0 28 0 - 9.3-23.3 HH2 TRP 72 - HA GLU 413 far 0 100 0 - 9.8-23.3 Violated in 0 structures by 0.00 A. Peak 3824 from c13no.peaks (8.53, 3.80, 61.11 ppm; 4.35 A increased from 4.09 A): 2 out of 11 assignments used, quality = 0.88: H ALA 116 + HA GLU 113 OK 80 81 100 99 3.2-4.3 2.9/3842=76, 634/2.9=42...(13) H LEU 68 + HA ARG 66 OK 42 49 95 90 3.9-4.5 217/3.6=68, 959/8158=51...(5) H LEU 89 - HA ARG 66 far 0 43 0 - 5.5-7.2 H LEU 89 - HA GLU 113 far 0 85 0 - 5.6-10.5 H LEU 68 - HA GLU 413 far 0 93 0 - 6.8-20.2 H LEU 89 - HA GLU 413 far 0 85 0 - 8.1-16.7 H ALA 116 - HA GLU 413 far 0 81 0 - 8.3-15.1 H LEU 68 - HA ARG 366 far 0 49 0 - 9.3-21.0 H LEU 68 - HA GLU 113 far 0 93 0 - 9.6-17.4 H LEU 89 - HA ARG 366 far 0 43 0 - 9.9-18.9 H ALA 116 - HA ARG 366 far 0 40 0 - 9.9-19.0 Violated in 0 structures by 0.00 A. Peak 3825 from c13no.peaks (8.68, 3.80, 61.11 ppm; 3.77 A): 1 out of 6 assignments used, quality = 0.54: H ARG 66 + HA ARG 66 OK 54 54 100 100 2.7-2.8 3.0=100 H ARG 66 - HA GLU 413 far 0 98 0 - 4.8-16.7 H ARG 66 - HA GLU 113 far 0 98 0 - 5.5-13.2 H GLU 81 - HA ARG 66 far 0 37 0 - 7.5-9.2 H GLU 81 - HA GLU 113 far 0 76 0 - 9.0-16.5 H GLU 81 - HA GLU 413 far 0 76 0 - 9.6-18.9 Violated in 0 structures by 0.00 A. Peak 3826 from c13no.peaks (7.85, 1.92, 29.02 ppm; 4.02 A increased from 3.79 A): 2 out of 19 assignments used, quality = 0.87: H GLU 114 + HB3 GLU 113 OK 76 76 100 100 2.4-4.1 2922/1.8=85, 4.3=84...(5) H GLN 82 + HB3 GLU 81 OK 46 47 100 97 3.1-4.0 4.4=77, 335/3.7=57...(4) HE21 GLN 71 - HB3 GLU 381 far 2 43 5 - 4.1-26.1 H GLU 85 - HB3 GLU 81 far 2 33 5 - 3.7-6.4 H GLU 114 - HB3 GLU 81 far 0 30 0 - 5.5-14.3 H ALA 43 - HB3 GLU 381 far 0 46 0 - 6.0-33.3 H GLU 85 - HB3 GLU 113 far 0 83 0 - 6.3-14.2 H GLN 82 - HB3 GLU 381 far 0 47 0 - 6.5-22.4 H LEU 118 - HB3 GLU 113 far 0 85 0 - 6.5-8.7 H GLU 85 - HB3 GLU 381 far 0 33 0 - 7.8-22.4 HE21 GLN 71 - HB3 GLU 413 far 0 97 0 - 8.0-25.0 H ALA 42 - HB3 GLU 381 far 0 30 0 - 8.1-36.0 H GLN 82 - HB3 GLU 113 far 0 100 0 - 8.2-16.2 H GLU 85 - HB3 GLU 413 far 0 83 0 - 8.3-19.9 H ALA 43 - HB2 ARG 74 far 0 73 0 - 8.8-11.6 HE21 GLN 71 - HB2 ARG 74 far 0 69 0 - 8.8-11.2 H GLU 114 - HB3 GLU 413 far 0 76 0 - 9.5-18.3 H LEU 118 - HB3 GLU 413 far 0 85 0 - 9.6-20.1 H GLN 82 - HB3 GLU 413 far 0 100 0 - 9.9-19.5 Violated in 0 structures by 0.00 A. Peak 3827 from c13no.peaks (8.94, 1.92, 29.02 ppm; 3.77 A): 1 out of 12 assignments used, quality = 1.00: H GLU 113 + HB3 GLU 113 OK 100 100 100 100 3.1-3.6 1268/1.8=88, 4.0=81...(9) H GLY 110 - HB3 GLU 81 far 0 39 0 - 5.9-17.4 H GLU 113 - HB3 GLU 81 far 0 46 0 - 6.2-12.0 H VAL 88 - HB3 GLU 413 far 0 68 0 - 6.4-19.2 H GLY 110 - HB3 GLU 413 far 0 92 0 - 7.0-22.7 H VAL 88 - HB3 GLU 381 far 0 26 0 - 7.1-24.4 H VAL 88 - HB3 GLU 113 far 0 68 0 - 7.5-14.4 H VAL 88 - HB3 GLU 81 far 0 26 0 - 8.0-10.9 H GLY 110 - HB3 GLU 113 far 0 92 0 - 8.0-10.6 H GLY 110 - HB3 GLU 381 far 0 39 0 - 9.3-26.4 H GLU 113 - HB3 GLU 381 far 0 46 0 - 9.4-19.5 H GLU 113 - HB3 GLU 413 far 0 100 0 - 9.6-16.2 Violated in 0 structures by 0.00 A. Peak 3828 from c13no.peaks (7.84, 2.02, 29.02 ppm; 3.67 A): 1 out of 18 assignments used, quality = 0.88: H GLU 114 + HB2 GLU 113 OK 88 93 100 95 2.5-3.2 4.3=63, 535/4.0=43...(6) H GLN 82 - HB2 GLU 81 poor 18 65 28 - 3.8-4.4 HE21 GLN 71 - HB2 GLU 381 far 1 49 3 - 4.1-24.9 H GLU 85 - HB2 GLU 81 far 1 33 3 - 4.2-6.2 H GLU 114 - HB2 GLU 81 far 0 57 0 - 4.7-14.5 H GLU 114 - QB GLU 399 far 0 50 0 - 4.9-24.5 H LEU 118 - QB GLU 399 far 0 54 0 - 5.5-22.2 H GLU 85 - HB2 GLU 113 far 0 60 0 - 5.8-12.9 H GLN 82 - HB2 GLU 381 far 0 65 0 - 6.1-21.7 H ALA 43 - HB2 GLU 381 far 0 56 0 - 6.6-32.2 H GLU 85 - HB2 GLU 381 far 0 33 0 - 7.1-21.7 H LEU 118 - HB2 GLU 113 far 0 97 0 - 7.5-9.2 H GLN 82 - HB2 GLU 113 far 0 99 0 - 7.6-15.0 HE21 GLN 71 - HB2 GLU 413 far 0 83 0 - 8.6-26.3 H GLU 85 - HB2 GLU 413 far 0 60 0 - 8.9-19.8 H GLU 114 - HB2 GLU 413 far 0 93 0 - 9.7-17.7 H GLU 85 - QB GLU 399 far 0 28 0 - 9.9-29.9 H GLN 82 - HB2 GLU 413 far 0 99 0 - 10.0-19.6 Violated in 0 structures by 0.00 A. Peak 3829 from c13no.peaks (8.94, 2.02, 29.02 ppm; 3.77 A): 1 out of 14 assignments used, quality = 0.93: H GLU 113 + HB2 GLU 113 OK 93 93 100 100 2.1-2.8 4.0=82, 3827/1.8=71...(11) H GLU 113 - QB GLU 399 far 0 50 0 - 4.5-23.9 H VAL 88 - HB2 GLU 381 far 0 53 0 - 5.7-23.8 H GLU 113 - HB2 GLU 81 far 0 57 0 - 5.8-12.5 H VAL 88 - HB2 GLU 113 far 0 89 0 - 6.0-13.1 H GLY 110 - HB2 GLU 81 far 0 42 0 - 6.5-16.5 H GLY 110 - HB2 GLU 413 far 0 73 0 - 7.3-22.4 H VAL 88 - HB2 GLU 413 far 0 89 0 - 7.7-20.5 H GLY 110 - HB2 GLU 113 far 0 73 0 - 7.9-9.3 H VAL 88 - HB2 GLU 81 far 0 53 0 - 8.2-10.1 H GLU 113 - HB2 GLU 381 far 0 57 0 - 8.3-19.7 H GLY 110 - HB2 GLU 381 far 0 42 0 - 8.6-26.5 H GLU 113 - HB2 GLU 413 far 0 93 0 - 8.9-15.8 H GLY 110 - QB GLU 399 far 0 36 0 - 8.9-26.5 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 8 assignments used, quality = 0.39: H GLU 81 + HB3 GLU 81 OK 39 39 100 100 2.1-3.6 3.7=100 H ARG 66 - HB3 GLU 413 far 7 89 8 - 4.1-17.5 H GLU 81 - HB3 GLU 381 far 1 39 3 - 4.4-20.3 H ARG 66 - HB3 GLU 113 far 0 89 0 - 4.8-14.4 H ARG 66 - HB3 GLU 381 far 0 37 0 - 7.0-20.5 H GLU 81 - HB3 GLU 113 far 0 92 0 - 7.2-16.2 H GLU 81 - HB3 GLU 413 far 0 92 0 - 8.0-18.5 H ARG 66 - HB3 GLU 81 far 0 37 0 - 8.8-11.6 Violated in 0 structures by 0.00 A. Peak 3831 from c13no.peaks (8.68, 2.02, 29.02 ppm; 3.89 A): 1 out of 8 assignments used, quality = 0.43: H GLU 81 + HB2 GLU 81 OK 43 43 100 100 2.6-3.6 3.7=100 H GLU 81 - HB2 GLU 381 far 1 43 3 - 3.9-19.5 H ARG 66 - HB2 GLU 113 far 0 98 0 - 5.0-13.7 H ARG 66 - HB2 GLU 413 far 0 98 0 - 5.6-18.7 H GLU 81 - HB2 GLU 113 far 0 76 0 - 6.0-15.2 H ARG 66 - HB2 GLU 381 far 0 63 0 - 6.7-19.6 H GLU 81 - HB2 GLU 413 far 0 76 0 - 7.7-19.4 H ARG 66 - HB2 GLU 81 far 0 63 0 - 7.8-10.8 Violated in 0 structures by 0.00 A. Peak 3832 from c13no.peaks (0.49, 2.46, 37.66 ppm; 5.50 A increased from 4.95 A): 1 out of 2 assignments used, quality = 0.99: QD1 LEU 62 + HG2 GLU 113 OK 99 99 100 100 3.8-5.4 3835/1.8=93, 2.1/3840=86...(9) QD1 LEU 62 - HG2 GLU 413 far 17 99 18 - 5.2-8.8 Violated in 3 structures by 0.02 A. Peak 3833 from c13no.peaks (0.29, 2.46, 37.66 ppm; 5.18 A): 1 out of 5 assignments used, quality = 0.95: QD2 LEU 62 + HG2 GLU 113 OK 95 100 95 100 3.2-5.3 2.1/3840=80, 2.1/3832=71...(9) QD2 LEU 62 - HG2 GLU 413 lone 3 100 28 12 3.7-8.8 2260/2276=8, 8211=4 QD1 LEU 73 - HG2 GLU 113 far 0 98 0 - 7.6-14.4 HB3 ARG 44 - HG2 GLU 413 far 0 100 0 - 8.8-26.2 QD1 LEU 73 - HG2 GLU 413 far 0 98 0 - 8.9-18.4 Violated in 4 structures by 0.10 A. Peak 3834 from c13no.peaks (0.30, 2.22, 37.66 ppm; 5.50 A increased from 4.95 A): 1 out of 6 assignments used, quality = 0.90: QD2 LEU 62 + HG3 GLU 113 OK 90 95 95 100 4.1-5.6 2.1/3835=94, 3833/1.8=81...(8) QD2 LEU 62 - HG3 GLU 413 lone 1 95 25 4 3.0-9.0 8211/1.8=3 QD1 LEU 73 - HG3 GLU 413 far 0 87 0 - 7.6-19.2 QD1 LEU 73 - HG3 GLU 113 far 0 87 0 - 7.8-14.3 HB3 ARG 44 - HG3 GLU 413 far 0 100 0 - 7.9-26.3 Violated in 5 structures by 0.12 A. Peak 3835 from c13no.peaks (0.50, 2.22, 37.66 ppm; 4.54 A): 1 out of 3 assignments used, quality = 0.33: QD1 LEU 62 + HG3 GLU 113 OK 33 89 38 100 4.0-6.0 1619/3839=57...(9) QD1 LEU 62 - HG3 GLU 413 far 9 89 10 - 4.3-9.5 Violated in 18 structures by 0.79 A. Peak 3836 from c13no.peaks (0.29, 3.80, 61.11 ppm; 5.04 A increased from 4.24 A): 2 out of 8 assignments used, quality = 0.88: QD2 LEU 62 + HA GLU 113 OK 80 100 80 100 2.5-5.5 2.1/3837=79...(17) QD1 LEU 73 + HA ARG 66 OK 43 54 100 79 4.3-5.4 8270/8273=36, 8279=32...(6) QD2 LEU 62 - HA GLU 413 far 12 100 13 - 4.2-8.9 QD2 LEU 62 - HA ARG 66 far 3 57 5 - 5.3-7.5 QD2 LEU 62 - HA ARG 366 far 0 57 0 - 7.4-10.8 HB3 ARG 44 - HA ARG 366 far 0 57 0 - 8.1-27.2 QD1 LEU 73 - HA GLU 413 far 0 98 0 - 9.4-19.6 QD1 LEU 73 - HA GLU 113 far 0 98 0 - 9.8-15.4 Violated in 0 structures by 0.00 A. Peak 3837 from c13no.peaks (0.49, 3.80, 61.11 ppm; 4.94 A increased from 3.95 A): 1 out of 5 assignments used, quality = 0.86: QD1 LEU 62 + HA GLU 113 OK 86 99 88 100 3.0-4.6 8301/3842=79...(22) QD1 LEU 62 - HA GLU 413 far 10 99 10 - 5.1-8.2 QD1 LEU 62 - HA ARG 366 far 0 55 0 - 7.3-11.6 QD1 LEU 62 - HA ARG 66 far 0 55 0 - 7.4-9.5 Violated in 5 structures by 0.19 A. Peak 3838 from c13no.peaks (1.26, 2.46, 37.66 ppm; 5.49 A increased from 4.88 A): 1 out of 6 assignments used, quality = 0.93: QB ALA 116 + HG2 GLU 113 OK 93 93 100 100 4.0-5.5 3839/1.8=93...(5) HG3 GLN 91 - HG2 GLU 413 far 11 87 13 - 1.9-18.6 QG2 THR 56 - HG2 GLU 113 far 0 78 0 - 6.4-13.9 HG3 GLN 91 - HG2 GLU 113 far 0 87 0 - 6.4-15.4 QB ALA 116 - HG2 GLU 413 far 0 93 0 - 6.9-11.1 QG2 THR 56 - HG2 GLU 413 far 0 78 0 - 9.9-15.8 Violated in 2 structures by 0.01 A. Peak 3839 from c13no.peaks (1.25, 2.22, 37.66 ppm; 4.51 A): 1 out of 5 assignments used, quality = 0.22: QB ALA 116 + HG3 GLU 113 OK 22 100 23 97 3.9-5.7 3842/1431=67...(5) HG3 GLN 91 - HG3 GLU 413 far 5 65 8 - 3.4-18.2 QB ALA 116 - HG3 GLU 413 far 0 100 0 - 7.0-12.0 HG3 GLN 91 - HG3 GLU 113 far 0 65 0 - 7.7-14.9 Violated in 19 structures by 1.03 A. Peak 3840 from c13no.peaks (1.40, 2.46, 37.66 ppm; 5.06 A): 1 out of 5 assignments used, quality = 0.37: HG LEU 62 + HG2 GLU 113 OK 37 99 38 99 4.0-7.1 2.1/3833=71, 2.1/3832=67...(7) QB ALA 115 - HG2 GLU 413 far 7 99 8 - 3.7-15.1 QB ALA 115 - HG2 GLU 113 far 2 99 3 - 5.5-7.1 HG LEU 62 - HG2 GLU 413 far 0 99 0 - 6.5-10.7 HB3 LEU 45 - HG2 GLU 413 far 0 98 0 - 9.6-27.6 Violated in 18 structures by 1.44 A. Peak 3841 from c13no.peaks (1.55, 2.46, 37.66 ppm; 4.83 A): 1 out of 9 assignments used, quality = 0.25: QB ALA 63 + HG2 GLU 113 OK 25 100 35 73 2.7-10.4 2.9/896=67, 1696/3.9=18 HB2 LEU 96 - HG2 GLU 413 far 15 100 15 - 3.9-21.1 QB ALA 63 - HG2 GLU 413 far 12 100 13 - 1.9-12.0 QB ALA 117 - HG2 GLU 113 far 2 71 3 - 3.5-7.4 HG3 ARG 70 - HG2 GLU 413 far 0 85 0 - 7.4-20.7 HG3 ARG 70 - HG2 GLU 113 far 0 85 0 - 8.8-18.0 QG ARG 108 - HG2 GLU 413 far 0 85 0 - 9.1-24.3 HB3 LEU 122 - HG2 GLU 413 far 0 78 0 - 9.7-24.4 QB ALA 117 - HG2 GLU 413 far 0 71 0 - 9.8-15.2 Violated in 19 structures by 5.72 A. Peak 3842 from c13no.peaks (1.26, 3.80, 61.11 ppm; 3.64 A increased from 3.42 A): 1 out of 13 assignments used, quality = 0.93: QB ALA 116 + HA GLU 113 OK 93 93 100 100 2.4-3.5 1623=86, 3839/1431=35...(15) HG3 GLN 91 - HA GLU 413 far 0 87 0 - 4.3-18.6 HG3 GLN 91 - HA ARG 366 far 0 44 0 - 4.8-19.6 HG3 GLN 91 - HA ARG 66 far 0 44 0 - 6.7-9.1 QG2 THR 56 - HA ARG 366 far 0 38 0 - 6.9-18.1 QG2 THR 56 - HA GLU 113 far 0 78 0 - 6.9-13.0 HG3 GLN 91 - HA GLU 113 far 0 87 0 - 7.2-15.3 HB2 LEU 73 - HA ARG 66 far 0 57 0 - 7.4-8.8 QB ALA 116 - HA ARG 366 far 0 49 0 - 7.7-15.1 QG2 THR 56 - HA GLU 413 far 0 78 0 - 7.8-14.3 QB ALA 116 - HA GLU 413 far 0 93 0 - 7.8-10.6 QB ALA 116 - HA ARG 66 far 0 49 0 - 8.1-11.6 Violated in 2 structures by 0.01 A. Peak 3844 from c13no.peaks (1.12, 3.80, 61.11 ppm; 3.40 A): 1 out of 7 assignments used, quality = 0.53: QG2 VAL 88 + HA ARG 66 OK 53 53 100 100 1.8-3.7 8234=79, 2425/2.5=51...(17) QG2 VAL 88 - HA GLU 113 far 0 97 0 - 4.1-10.3 QG1 VAL 119 - HA GLU 413 far 0 63 0 - 5.7-14.8 QG1 VAL 119 - HA GLU 113 far 0 63 0 - 5.9-8.3 QG2 VAL 88 - HA GLU 413 far 0 97 0 - 6.3-13.8 QG2 VAL 88 - HA ARG 366 far 0 53 0 - 9.7-14.7 Violated in 4 structures by 0.04 A. Peak 3845 from c13no.peaks (0.91, 3.80, 61.11 ppm; 4.84 A increased from 4.08 A): 2 out of 24 assignments used, quality = 0.73: QG1 VAL 88 + HA ARG 66 OK 58 58 100 100 2.5-4.7 2.1/3844=98, 2426/2.5=88...(21) QG1 VAL 88 + HA GLU 113 OK 36 100 43 85 3.0-8.3 8196/3836=40...(8) QD1 LEU 93 - HA GLU 413 far 8 63 13 - 3.8-17.8 QG1 VAL 88 - HA GLU 413 far 5 100 5 - 5.2-12.3 QG2 ILE 100 - HA GLU 413 far 2 99 3 - 4.4-16.1 HB3 LEU 96 - HA GLU 413 lone 2 95 23 10 4.4-18.9 1.8/3340=3, 3336=3...(4) QD1 ILE 100 - HA GLU 413 far 2 65 3 - 1.7-16.0 QD1 LEU 93 - HA GLU 113 far 0 63 0 - 5.8-9.5 QD2 LEU 118 - HA GLU 113 far 0 99 0 - 6.0-7.1 QD2 LEU 86 - HA ARG 66 far 0 46 0 - 6.5-9.0 QD1 LEU 118 - HA GLU 113 far 0 71 0 - 6.9-7.8 QG2 ILE 100 - HA GLU 113 far 0 99 0 - 6.9-11.0 QD1 LEU 118 - HA GLU 413 far 0 71 0 - 7.5-17.4 QD2 LEU 86 - HA ARG 366 far 0 46 0 - 8.1-19.4 HB3 LEU 96 - HA GLU 113 far 0 95 0 - 8.2-13.4 QD1 ILE 100 - HA GLU 113 far 0 65 0 - 8.6-12.4 HB3 LEU 96 - HA ARG 366 far 0 50 0 - 8.7-22.4 QD1 LEU 93 - HA ARG 366 far 0 29 0 - 9.1-18.7 QG1 VAL 88 - HA ARG 366 far 0 58 0 - 9.4-12.8 QD1 LEU 93 - HA ARG 66 far 0 29 0 - 9.6-13.0 QD2 LEU 118 - HA GLU 413 far 0 99 0 - 9.8-16.6 QG2 VAL 77 - HA ARG 66 far 0 40 0 - 9.9-11.3 QD2 LEU 86 - HA GLU 413 far 0 89 0 - 9.9-19.5 Violated in 1 structures by 0.02 A. Peak 3846 from c13no.peaks (2.47, 2.22, 37.66 ppm; 2.40 A): 1 out of 12 assignments used, quality = 0.98: HG2 GLU 113 + HG3 GLU 113 OK 98 98 100 100 1.8-1.8 1.8=100 QB GLU 90 - HG3 GLU 413 far 0 100 0 - 4.7-18.7 HG3 GLN 59 - HG3 GLU 113 far 0 71 0 - 5.2-10.3 HG2 GLN 59 - HG3 GLU 113 far 0 63 0 - 5.5-10.7 HG3 GLN 64 - HG3 GLU 413 far 0 99 0 - 5.9-18.4 HG3 GLN 64 - HG3 GLU 113 far 0 99 0 - 6.6-16.4 HG2 GLU 113 - HG3 GLU 413 far 0 98 0 - 7.5-15.2 QB GLU 90 - HG3 GLU 113 far 0 100 0 - 7.8-12.9 HG3 GLN 59 - HG3 GLU 413 far 0 71 0 - 8.0-16.6 HG2 GLN 59 - HG3 GLU 413 far 0 63 0 - 8.3-17.8 QG GLN 82 - HG3 GLU 113 far 0 60 0 - 9.4-13.2 QG GLN 82 - HG3 GLU 413 far 0 60 0 - 9.8-19.3 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 9 assignments used, quality = 0.99: HG3 GLU 113 + HG2 GLU 113 OK 99 99 100 100 1.8-1.8 1.8=100 HG3 GLU 81 - HG2 GLU 413 far 0 97 0 - 5.6-18.0 HG3 GLU 85 - HG2 GLU 113 far 0 63 0 - 6.6-12.4 HG3 GLU 113 - HG2 GLU 413 far 0 99 0 - 7.5-15.2 HG3 GLU 81 - HG2 GLU 113 far 0 97 0 - 7.9-14.4 HG3 GLU 67 - HG2 GLU 413 far 0 76 0 - 8.2-21.6 HG3 GLU 85 - HG2 GLU 413 far 0 63 0 - 9.1-19.9 HB2 MET 83 - HG2 GLU 113 far 0 97 0 - 9.4-17.9 HG3 GLU 67 - HG2 GLU 113 far 0 76 0 - 9.5-18.7 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 21 assignments used, quality = 0.98: HG2 GLU 113 + HB3 GLU 113 OK 98 98 100 100 2.4-3.0 3.0=100 QB GLU 90 - HB3 GLU 381 far 8 47 18 - 2.0-24.5 QG GLN 82 - HB3 GLU 81 far 3 22 15 - 2.9-6.5 HG3 GLN 64 - HB3 GLU 381 far 1 45 3 - 3.3-21.9 HG2 GLN 59 - HB3 GLU 113 far 0 63 0 - 4.1-11.2 HG3 GLN 64 - HB3 GLU 413 far 0 99 0 - 4.1-18.7 QB GLU 90 - HB3 GLU 413 far 0 100 0 - 4.2-20.7 HG3 GLN 59 - HB3 GLU 113 far 0 71 0 - 4.4-11.0 HG3 GLN 71 - HB3 GLU 381 far 0 27 0 - 5.3-27.0 QG GLN 82 - HB3 GLU 381 far 0 22 0 - 5.6-21.0 HG2 GLU 113 - HB3 GLU 81 far 0 44 0 - 6.2-11.6 HG3 GLN 71 - HB2 ARG 74 far 0 46 0 - 7.2-9.7 HG3 GLN 64 - HB3 GLU 113 far 0 99 0 - 7.5-18.0 HG2 GLU 113 - HB3 GLU 381 far 0 44 0 - 7.8-16.5 QB GLU 90 - HB3 GLU 113 far 0 100 0 - 8.6-13.3 QG GLN 82 - HB2 ARG 74 far 0 38 0 - 8.7-11.5 QG GLN 82 - HB3 GLU 113 far 0 60 0 - 8.9-15.3 HG3 GLN 71 - HB3 GLU 413 far 0 71 0 - 9.0-26.9 HG2 GLN 59 - HB3 GLU 413 far 0 63 0 - 9.0-18.2 HG3 GLN 59 - HB3 GLU 413 far 0 71 0 - 9.1-17.2 HG2 GLU 113 - HB3 GLU 413 far 0 98 0 - 9.8-15.3 Violated in 0 structures by 0.00 A. Peak 3849 from c13no.peaks (2.23, 1.92, 29.02 ppm; 3.00 A): 2 out of 15 assignments used, quality = 0.99: HG3 GLU 113 + HB3 GLU 113 OK 99 99 100 100 2.2-3.0 3850=99, 495/1.8=40...(9) HG3 GLU 81 + HB3 GLU 81 OK 42 43 100 100 2.4-3.0 3.0=99, 495/1.8=26...(6) HG3 GLU 81 - HB3 GLU 381 far 1 43 3 - 2.8-20.6 HG3 GLU 67 - HB3 GLU 381 far 1 30 3 - 3.0-24.0 HG3 GLU 85 - HB3 GLU 81 far 0 23 0 - 4.0-8.5 HG3 GLU 85 - HB3 GLU 381 far 0 23 0 - 4.4-23.1 HG3 GLU 67 - HB3 GLU 413 far 0 76 0 - 5.6-23.6 HG3 GLU 113 - HB3 GLU 81 far 0 45 0 - 5.7-11.6 HB2 MET 83 - HB2 ARG 74 far 0 69 0 - 6.2-7.3 HG3 GLU 85 - HB3 GLU 113 far 0 63 0 - 6.5-13.5 HG3 GLU 81 - HB3 GLU 413 far 0 97 0 - 6.7-19.2 HB2 MET 83 - HB3 GLU 81 far 0 43 0 - 7.3-9.0 HG3 GLU 81 - HB3 GLU 113 far 0 97 0 - 7.3-16.0 HG3 GLU 113 - HB3 GLU 381 far 0 45 0 - 7.9-17.5 HB2 MET 83 - HB3 GLU 381 far 0 43 0 - 9.5-26.3 Violated in 0 structures by 0.00 A. Peak 3850 from c13no.peaks (1.92, 2.22, 37.66 ppm; 2.99 A): 1 out of 17 assignments used, quality = 1.00: HB3 GLU 113 + HG3 GLU 113 OK 100 100 100 100 2.2-3.0 3.0=98, 1.8/495=40...(9) HB2 LEU 93 - HG3 GLU 413 far 14 97 15 - 2.0-21.3 HB2 LEU 65 - HG3 GLU 113 far 0 65 0 - 3.6-12.4 HB3 PRO 112 - HG3 GLU 113 far 0 97 0 - 3.9-6.8 HB2 LEU 65 - HG3 GLU 413 far 0 65 0 - 5.2-15.5 HB3 PRO 112 - HG3 GLU 413 far 0 97 0 - 5.4-13.0 HB3 GLU 81 - HG3 GLU 113 far 0 83 0 - 5.7-11.6 QB ALA 61 - HG3 GLU 113 far 0 68 0 - 6.1-10.3 HG LEU 122 - HG3 GLU 413 far 0 92 0 - 6.6-24.0 QB ALA 61 - HG3 GLU 413 far 0 68 0 - 6.9-11.1 HB2 LEU 93 - HG3 GLU 113 far 0 97 0 - 7.4-13.7 HB3 GLU 81 - HG3 GLU 413 far 0 83 0 - 7.9-17.5 HG LEU 118 - HG3 GLU 113 far 0 92 0 - 8.2-10.5 HG LEU 118 - HG3 GLU 413 far 0 92 0 - 8.3-19.8 HB3 GLU 125 - HG3 GLU 413 far 0 90 0 - 8.6-28.0 QB ARG 46 - HG3 GLU 413 far 0 100 0 - 8.7-21.4 HB3 ARG 103 - HG3 GLU 413 far 0 100 0 - 9.5-25.0 Violated in 6 structures by 0.00 A. Peak 3851 from c13no.peaks (2.02, 2.22, 37.66 ppm; 3.15 A increased from 2.96 A): 1 out of 16 assignments used, quality = 0.99: HB2 GLU 113 + HG3 GLU 113 OK 99 99 100 100 2.2-3.0 3.0=100 HG LEU 93 - HG3 GLU 413 far 3 65 5 - 1.8-22.1 HB3 PRO 97 - HG3 GLU 413 far 2 97 3 - 3.2-23.6 QB GLU 99 - HG3 GLU 413 far 2 78 3 - 2.1-24.0 HG3 GLN 101 - HG3 GLU 413 far 2 60 3 - 3.3-22.8 HB2 GLU 81 - HG3 GLU 113 far 0 97 0 - 4.9-11.0 HB2 GLU 81 - HG3 GLU 413 far 0 97 0 - 6.8-17.7 HB3 GLU 60 - HG3 GLU 113 far 0 85 0 - 6.9-15.4 HB3 GLU 60 - HG3 GLU 413 far 0 85 0 - 7.1-18.3 HG LEU 68 - HG3 GLU 113 far 0 90 0 - 7.6-19.2 HG LEU 93 - HG3 GLU 113 far 0 65 0 - 8.1-14.6 HB2 ARG 103 - HG3 GLU 413 far 0 63 0 - 8.2-25.5 QB GLN 82 - HG3 GLU 113 far 0 71 0 - 8.6-13.6 HG LEU 68 - HG3 GLU 413 far 0 90 0 - 9.1-20.4 QB GLU 54 - HG3 GLU 413 far 0 99 0 - 9.7-20.7 HB2 GLU 113 - HG3 GLU 413 far 0 99 0 - 9.9-16.8 Violated in 0 structures by 0.00 A. Peak 3852 from c13no.peaks (1.92, 2.46, 37.66 ppm; 3.11 A): 1 out of 17 assignments used, quality = 1.00: HB3 GLU 113 + HG2 GLU 113 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 LEU 93 - HG2 GLU 413 far 14 97 15 - 2.2-21.2 HB3 PRO 112 - HG2 GLU 113 far 5 97 5 - 3.5-6.9 HB2 LEU 65 - HG2 GLU 113 far 3 65 5 - 3.3-11.1 HB3 PRO 112 - HG2 GLU 413 far 0 97 0 - 5.5-12.6 HB3 GLU 81 - HG2 GLU 113 far 0 83 0 - 6.2-11.6 QB ALA 61 - HG2 GLU 113 far 0 68 0 - 6.2-9.9 HB2 LEU 65 - HG2 GLU 413 far 0 65 0 - 6.8-15.6 QB ALA 61 - HG2 GLU 413 far 0 68 0 - 7.1-10.8 HB2 LEU 93 - HG2 GLU 113 far 0 97 0 - 7.3-13.1 HG LEU 118 - HG2 GLU 113 far 0 92 0 - 7.7-9.9 HG LEU 122 - HG2 GLU 413 far 0 92 0 - 7.8-23.5 HB3 GLU 81 - HG2 GLU 413 far 0 83 0 - 7.8-16.5 HG LEU 118 - HG2 GLU 413 far 0 92 0 - 8.3-19.1 HB3 GLU 125 - HG2 GLU 413 far 0 90 0 - 8.6-27.2 QB ARG 46 - HG2 GLU 413 far 0 100 0 - 9.2-20.9 HB3 GLU 113 - HG2 GLU 413 far 0 100 0 - 9.8-15.3 Violated in 0 structures by 0.00 A. Peak 3853 from c13no.peaks (2.02, 2.46, 37.66 ppm; 3.20 A): 1 out of 16 assignments used, quality = 0.99: HB2 GLU 113 + HG2 GLU 113 OK 99 99 100 100 2.3-3.0 3.0=100 HG LEU 93 - HG2 GLU 413 far 5 65 8 - 1.6-21.8 HG3 GLN 101 - HG2 GLU 413 far 3 60 5 - 3.6-22.9 HB3 PRO 97 - HG2 GLU 413 far 2 97 3 - 2.2-24.0 QB GLU 99 - HG2 GLU 413 far 2 78 3 - 3.4-24.2 HB2 GLU 81 - HG2 GLU 113 far 0 97 0 - 5.7-12.1 HB2 GLU 81 - HG2 GLU 413 far 0 97 0 - 6.5-16.7 HG LEU 93 - HG2 GLU 113 far 0 65 0 - 6.8-13.9 HB3 GLU 60 - HG2 GLU 413 far 0 85 0 - 7.3-18.0 HB3 GLU 60 - HG2 GLU 113 far 0 85 0 - 7.9-15.0 HG LEU 68 - HG2 GLU 113 far 0 90 0 - 8.3-19.1 HG LEU 68 - HG2 GLU 413 far 0 90 0 - 9.0-20.2 QB GLU 54 - HG2 GLU 413 far 0 99 0 - 9.0-21.2 QB GLN 82 - HG2 GLU 113 far 0 71 0 - 9.2-14.9 HB2 GLU 113 - HG2 GLU 413 far 0 99 0 - 9.2-16.4 HB2 ARG 103 - HG2 GLU 413 far 0 63 0 - 9.8-25.2 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 HB2 LEU 93 - HA GLU 413 far 5 97 5 - 2.2-21.0 HB2 LEU 65 - HA ARG 66 far 0 31 0 - 3.7-5.1 HB3 PRO 112 - HA GLU 113 far 0 97 0 - 3.9-5.6 HB3 GLU 113 - HA ARG 366 far 0 58 0 - 5.0-19.6 HB2 LEU 65 - HA GLU 113 far 0 65 0 - 5.4-11.9 HB2 LEU 65 - HA GLU 413 far 0 65 0 - 5.5-15.0 QB ALA 61 - HA GLU 113 far 0 68 0 - 5.8-9.6 HB3 GLU 113 - HA ARG 66 far 0 58 0 - 6.2-15.8 HG LEU 122 - HA GLU 413 far 0 92 0 - 6.4-22.4 HB3 PRO 112 - HA ARG 66 far 0 52 0 - 6.4-10.4 HG LEU 118 - HA GLU 113 far 0 92 0 - 6.4-7.5 QB ALA 61 - HA GLU 413 far 0 68 0 - 6.5-10.5 HB2 LEU 93 - HA GLU 113 far 0 97 0 - 6.8-12.1 QB ALA 61 - HA ARG 366 far 0 32 0 - 6.8-14.5 HB3 PRO 112 - HA GLU 413 far 0 97 0 - 7.4-12.7 QB ALA 61 - HA ARG 66 far 0 32 0 - 7.5-9.4 HB3 GLU 81 - HA ARG 66 far 0 41 0 - 7.5-10.4 HB3 GLU 81 - HA GLU 113 far 0 83 0 - 7.7-13.6 HB3 GLU 81 - HA ARG 366 far 0 41 0 - 8.0-21.7 QB ARG 46 - HA ARG 366 far 0 57 0 - 8.3-24.7 HB2 LEU 93 - HA ARG 366 far 0 52 0 - 8.4-21.0 QB ARG 46 - HA ARG 66 far 0 57 0 - 8.7-10.6 HB3 GLU 125 - HA GLU 413 far 0 90 0 - 9.4-25.6 HG LEU 118 - HA GLU 413 far 0 92 0 - 9.7-18.7 HB3 PRO 112 - HA ARG 366 far 0 52 0 - 9.7-15.8 Violated in 0 structures by 0.00 A. Peak 3855 from c13no.peaks (1.92, 2.02, 29.02 ppm; 2.42 A): 2 out of 43 assignments used, quality = 1.00: HB3 GLU 113 + HB2 GLU 113 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 81 + HB2 GLU 81 OK 49 49 100 100 1.8-1.8 1.8=100 HB3 GLU 125 - QB GLU 99 far 5 48 10 - 1.9-12.0 HB2 LEU 93 - HB2 GLU 413 far 2 97 3 - 2.6-23.3 HB2 LEU 93 - HB2 GLU 381 far 2 61 3 - 1.8-28.4 HB3 GLU 113 - QB GLU 399 far 1 59 3 - 2.8-24.9 QB ARG 46 - HB2 GLU 381 far 0 66 0 - 3.3-26.5 HB3 GLU 81 - HB2 GLU 381 far 0 49 0 - 4.0-18.6 HB2 ARG 124 - QB GLU 99 far 0 39 0 - 4.0-12.7 HB3 PRO 112 - HB2 GLU 113 far 0 97 0 - 4.6-6.8 HB3 ARG 103 - QB GLU 99 far 0 58 0 - 4.9-8.0 HB3 GLU 81 - HB2 GLU 113 far 0 83 0 - 4.9-12.2 HB3 GLU 113 - HB2 GLU 81 far 0 67 0 - 5.2-13.8 HG LEU 122 - QB GLU 99 far 0 49 0 - 5.3-10.0 HB2 LEU 65 - HB2 GLU 113 far 0 65 0 - 5.6-12.9 HG LEU 122 - HB2 GLU 413 far 0 92 0 - 5.7-24.8 QB ALA 61 - HB2 GLU 381 far 0 38 0 - 6.0-17.7 HB3 GLU 125 - HB2 GLU 413 far 0 90 0 - 6.6-28.5 HB2 LEU 65 - HB2 GLU 381 far 0 37 0 - 7.0-20.4 HG LEU 118 - QB GLU 399 far 0 49 0 - 7.1-22.6 HB3 PRO 112 - HB2 GLU 413 far 0 97 0 - 7.2-14.8 HB2 LEU 65 - HB2 GLU 413 far 0 65 0 - 7.3-17.0 HG LEU 118 - HB2 GLU 113 far 0 92 0 - 7.7-9.2 HB3 PRO 112 - HB2 GLU 81 far 0 61 0 - 7.8-12.6 QB ALA 61 - HB2 GLU 113 far 0 68 0 - 7.8-11.2 HB3 PRO 112 - HB2 GLU 381 far 0 61 0 - 7.9-19.9 HB3 PRO 112 - QB GLU 399 far 0 53 0 - 7.9-23.0 HB2 ARG 124 - HB2 GLU 413 far 0 78 0 - 8.1-29.9 HB2 LEU 93 - HB2 GLU 113 far 0 97 0 - 8.2-13.1 HB3 GLU 113 - HB2 GLU 381 far 0 67 0 - 8.4-18.2 HB2 ARG 124 - QB GLU 399 far 0 39 0 - 8.6-22.3 QB ALA 61 - HB2 GLU 413 far 0 68 0 - 8.6-12.3 HB3 GLU 81 - HB2 GLU 413 far 0 83 0 - 8.9-18.9 HG LEU 122 - QB GLU 399 far 0 49 0 - 8.9-21.9 HB2 LEU 93 - QB GLU 399 far 0 53 0 - 9.2-24.0 HB2 LEU 65 - HB2 GLU 81 far 0 37 0 - 9.2-13.5 QB ALA 61 - QB GLU 99 far 0 33 0 - 9.4-11.9 HB3 GLU 125 - QB GLU 399 far 0 48 0 - 9.5-22.5 HB3 GLU 81 - QB GLU 399 far 0 42 0 - 9.5-30.9 HG LEU 118 - HB2 GLU 81 far 0 56 0 - 9.8-19.8 HG LEU 118 - HB2 GLU 413 far 0 92 0 - 9.9-20.8 QB ARG 46 - HB2 GLU 413 far 0 100 0 - 10.0-23.0 HG LEU 118 - QB GLU 99 far 0 49 0 - 10.0-13.5 Violated in 0 structures by 0.00 A. Peak 3856 from c13no.peaks (4.46, 2.11, 30.97 ppm; 4.25 A): 1 out of 3 assignments used, quality = 0.99: HA PRO 109 + QB GLU 114 OK 99 100 100 99 1.9-3.3 3867/2.5=59, 473=50...(10) HB2 SER 79 - QB GLU 114 far 0 85 0 - 9.2-19.2 HA PRO 126 - QB GLU 414 far 0 65 0 - 9.3-31.2 Violated in 0 structures by 0.00 A. Peak 3857 from c13no.peaks (7.45, 2.11, 30.97 ppm; 4.00 A increased from 3.56 A): 1 out of 3 assignments used, quality = 1.00: H SER 111 + QB GLU 114 OK 100 100 100 100 2.6-4.2 1260=66, 1259/2.5=62...(13) H GLN 107 - QB GLU 114 far 0 98 0 - 7.0-8.5 H GLN 107 - QB GLU 414 far 0 98 0 - 9.9-25.0 Violated in 5 structures by 0.03 A. Peak 3858 from c13no.peaks (7.83, 2.11, 30.97 ppm; 3.42 A): 1 out of 4 assignments used, quality = 1.00: H GLU 114 + QB GLU 114 OK 100 100 100 100 2.4-3.1 3.4=100 H LEU 118 - QB GLU 114 far 0 100 0 - 4.4-6.1 H GLN 82 - QB GLU 114 far 0 90 0 - 7.9-16.4 H ARG 123 - QB GLU 414 far 0 60 0 - 8.0-23.3 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 8 assignments used, quality = 1.00: H ALA 115 + QB GLU 114 OK 100 100 100 100 2.6-3.3 3.9=78, 534/3.4=60...(16) H VAL 104 - QB GLU 114 far 0 83 0 - 8.3-10.7 H GLN 91 - QB GLU 114 far 0 63 0 - 8.4-11.2 H GLN 91 - QB GLU 414 far 0 63 0 - 8.5-21.6 H GLY 121 - QB GLU 114 far 0 83 0 - 8.6-10.5 H GLY 128 - QB GLU 414 far 0 99 0 - 8.9-33.6 H VAL 104 - QB GLU 414 far 0 83 0 - 9.1-23.4 H GLY 128 - QB GLU 114 far 0 99 0 - 9.8-25.0 Violated in 0 structures by 0.00 A. Peak 3860 from c13no.peaks (8.51, 2.11, 30.97 ppm; 5.10 A): 1 out of 6 assignments used, quality = 0.97: H ALA 116 + QB GLU 114 OK 97 100 100 97 4.6-5.1 565/3859=88, 982/1685=41...(4) H GLN 101 - QB GLU 414 far 0 99 0 - 7.8-23.5 H LEU 89 - QB GLU 114 far 0 100 0 - 7.8-10.5 H GLN 59 - QB GLU 114 far 0 92 0 - 8.2-12.5 H GLY 127 - QB GLU 414 far 0 92 0 - 8.2-31.1 H LEU 68 - QB GLU 414 far 0 99 0 - 9.1-22.8 Violated in 5 structures by 0.02 A. Peak 3861 from c13no.peaks (8.93, 2.11, 30.97 ppm; 4.86 A increased from 4.09 A): 2 out of 3 assignments used, quality = 1.00: H GLU 113 + QB GLU 114 OK 97 100 98 100 4.4-5.3 535/3.4=83, 3866/2.5=74...(8) H GLY 110 + QB GLU 114 OK 94 95 100 100 3.5-5.0 537/3857=74, 3.6/3856=69...(11) H VAL 88 - QB GLU 114 far 0 63 0 - 10.0-13.6 Violated in 0 structures by 0.00 A. Peak 3862 from c13no.peaks (4.46, 2.27, 37.01 ppm; 5.43 A increased from 4.82 A): 1 out of 6 assignments used, quality = 1.00: HA PRO 109 + HG3 GLU 114 OK 100 100 100 100 2.1-5.5 3867/1.8=95, 3856/2.5=93...(5) HA PRO 126 - QG GLU 54 far 2 64 3 - 5.6-17.2 HB2 SER 79 - HG3 GLU 114 far 0 85 0 - 9.0-19.0 HA PRO 126 - QG GLU 354 far 0 64 0 - 9.3-23.2 HA SER 79 - HG3 GLU 114 far 0 85 0 - 9.8-20.3 HA PRO 126 - HG3 GLU 414 far 0 65 0 - 9.9-34.7 Violated in 4 structures by 0.01 A. Peak 3863 from c13no.peaks (7.45, 2.27, 37.01 ppm; 4.77 A increased from 4.49 A): 1 out of 3 assignments used, quality = 1.00: H SER 111 + HG3 GLU 114 OK 100 100 100 100 2.8-4.8 1259/1.8=91, 3857/2.5=85...(6) H GLN 107 - HG3 GLU 114 far 0 98 0 - 7.7-12.2 H SER 111 - QG GLU 354 far 0 99 0 - 9.0-22.2 Violated in 1 structures by 0.01 A. Peak 3864 from c13no.peaks (7.83, 2.26, 37.01 ppm; 3.81 A): 1 out of 8 assignments used, quality = 0.99: H GLU 114 + HG3 GLU 114 OK 99 99 100 100 1.5-2.4 1276/1.8=84, 1277/2.5=78...(9) H LEU 118 - QG GLU 354 far 0 100 0 - 4.6-17.3 H ARG 123 - QG GLU 54 far 0 60 0 - 5.1-10.8 H ARG 123 - QG GLU 354 far 0 60 0 - 5.7-14.8 H LEU 118 - HG3 GLU 114 far 0 99 0 - 5.8-7.8 H GLN 82 - HG3 GLU 114 far 0 89 0 - 7.1-15.8 H GLU 114 - QG GLU 354 far 0 100 0 - 7.4-20.7 H ARG 123 - HG3 GLU 414 far 0 58 0 - 8.8-26.0 Violated in 0 structures by 0.00 A. Peak 3865 from c13no.peaks (7.95, 2.26, 37.01 ppm; 4.29 A): 1 out of 12 assignments used, quality = 0.99: H ALA 115 + HG3 GLU 114 OK 99 99 100 100 2.9-4.3 3859/2.5=81, 3870/1.8=72...(11) H GLY 128 - QG GLU 354 far 2 99 3 - 4.9-25.1 H GLY 121 - QG GLU 354 far 2 83 3 - 4.9-15.3 H GLY 128 - QG GLU 54 far 0 99 0 - 6.6-20.3 H ALA 115 - QG GLU 354 far 0 100 0 - 6.6-19.9 H GLN 91 - HG3 GLU 414 far 0 61 0 - 7.2-22.8 H VAL 104 - QG GLU 54 far 0 83 0 - 7.8-12.1 H GLY 121 - QG GLU 54 far 0 83 0 - 7.8-12.8 H GLN 91 - HG3 GLU 114 far 0 61 0 - 8.0-12.6 H VAL 104 - HG3 GLU 114 far 0 81 0 - 9.5-14.1 H VAL 104 - HG3 GLU 414 far 0 81 0 - 9.6-26.0 H VAL 104 - QG GLU 354 far 0 83 0 - 9.8-16.8 Violated in 3 structures by 0.01 A. Peak 3866 from c13no.peaks (8.93, 2.26, 37.01 ppm; 4.70 A): 1 out of 6 assignments used, quality = 0.95: H GLU 113 + HG3 GLU 114 OK 95 99 98 98 3.2-4.2 535/3864=73, 543/3865=54...(7) H GLY 110 - HG3 GLU 114 far 5 93 5 - 3.9-6.7 H GLU 113 - QG GLU 354 far 0 100 0 - 7.3-20.8 H VAL 88 - HG3 GLU 114 far 0 61 0 - 8.8-13.0 H GLY 110 - HG3 GLU 414 far 0 93 0 - 9.9-23.2 H GLY 110 - QG GLU 354 far 0 95 0 - 9.9-22.3 Violated in 1 structures by 0.08 A. Peak 3867 from c13no.peaks (4.46, 2.39, 37.01 ppm; 4.66 A): 1 out of 4 assignments used, quality = 0.99: HA PRO 109 + HG2 GLU 114 OK 99 100 100 99 1.9-4.7 3856/2.5=78, 3862/1.8=60...(6) HB2 SER 79 - HG2 GLU 114 far 0 85 0 - 8.2-19.4 HA PRO 126 - HG2 GLU 414 far 0 65 0 - 9.4-34.4 HA SER 79 - HG2 GLU 114 far 0 85 0 - 9.4-20.8 Violated in 1 structures by 0.00 A. Peak 3868 from c13no.peaks (7.45, 2.39, 37.01 ppm; 4.59 A): 1 out of 2 assignments used, quality = 1.00: H SER 111 + HG2 GLU 114 OK 100 100 100 100 2.1-4.4 1259=100, 3857/2.5=81...(7) H GLN 107 - HG2 GLU 114 far 0 98 0 - 8.3-11.5 Violated in 0 structures by 0.00 A. Peak 3869 from c13no.peaks (7.84, 2.39, 37.01 ppm; 3.51 A): 1 out of 3 assignments used, quality = 0.92: H GLU 114 + HG2 GLU 114 OK 92 95 98 99 1.8-3.4 1276=74, 1277/2.5=66...(8) H LEU 118 - HG2 GLU 114 far 0 98 0 - 6.4-8.5 H GLN 82 - HG2 GLU 114 far 0 99 0 - 6.6-16.4 Violated in 2 structures by 0.05 A. Peak 3870 from c13no.peaks (7.95, 2.39, 37.01 ppm; 4.50 A increased from 4.23 A): 1 out of 4 assignments used, quality = 1.00: H ALA 115 + HG2 GLU 114 OK 100 100 100 100 2.4-4.5 3859/2.5=86, 1281=85...(11) H GLN 91 - HG2 GLU 414 far 0 63 0 - 7.9-24.2 H GLN 91 - HG2 GLU 114 far 0 63 0 - 8.2-12.4 H GLY 128 - HG2 GLU 414 far 0 99 0 - 9.4-36.6 Violated in 2 structures by 0.00 A. Peak 3871 from c13no.peaks (8.94, 2.39, 37.01 ppm; 5.50 A increased from 4.63 A): 2 out of 3 assignments used, quality = 0.98: H GLU 113 + HG2 GLU 114 OK 92 95 98 100 3.5-5.8 3866/1.8=90, 536/3869=84...(5) H GLY 110 + HG2 GLU 114 OK 76 76 100 100 4.2-5.5 3.6/3867=76, 1252=72...(6) H VAL 88 - HG2 GLU 114 far 0 87 0 - 9.4-13.9 Violated in 0 structures by 0.00 A. Peak 3872 from c13no.peaks (7.83, 4.09, 59.29 ppm; 3.58 A): 1 out of 5 assignments used, quality = 1.00: H GLU 114 + HA GLU 114 OK 100 100 100 100 2.8-2.9 3.0=100 H LEU 118 - HA GLU 114 poor 12 100 20 59 3.7-5.3 574/577=33, 4.8/3882=29...(4) H ARG 123 - HA TYR 352 far 0 34 0 - 7.3-17.9 H ARG 123 - HA GLU 414 far 0 60 0 - 7.5-24.5 H LEU 118 - HA TYR 352 far 0 69 0 - 9.9-16.6 Violated in 0 structures by 0.00 A. Peak 3873 from c13no.peaks (7.94, 4.09, 59.29 ppm; 3.94 A): 1 out of 7 assignments used, quality = 0.97: H ALA 115 + HA GLU 114 OK 97 97 100 100 3.4-3.5 3.6=100 H GLY 121 - HA TYR 352 far 0 34 0 - 7.0-16.4 H GLN 91 - HA GLU 414 far 0 85 0 - 7.7-23.2 H GLY 121 - HA GLU 114 far 0 60 0 - 8.1-9.6 H VAL 104 - HA GLU 414 far 0 60 0 - 8.4-25.9 H GLN 91 - HA TYR 352 far 0 52 0 - 8.8-19.9 H VAL 104 - HA GLU 114 far 0 60 0 - 9.6-11.9 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 13 assignments used, quality = 0.00: H ALA 116 - HA GLU 114 far 17 100 18 - 3.9-4.7 H GLN 59 - HA TYR 352 far 6 58 10 - 3.1-12.4 H GLN 59 - HA TYR 52 far 0 58 0 - 6.2-9.1 H GLN 101 - HA GLU 414 far 0 99 0 - 6.7-25.5 H GLN 59 - HA GLU 114 far 0 92 0 - 6.9-12.4 H LEU 89 - HA TYR 352 far 0 68 0 - 8.1-19.9 H LEU 68 - HA GLU 414 far 0 99 0 - 8.4-24.5 H ALA 116 - HA TYR 352 far 0 69 0 - 8.7-15.0 H ALA 116 - HA TYR 52 far 0 69 0 - 8.8-13.7 H GLN 101 - HA TYR 52 far 0 65 0 - 8.8-12.2 H LEU 89 - HA GLU 114 far 0 100 0 - 8.9-12.3 H GLY 127 - HA TYR 352 far 0 58 0 - 9.6-28.4 H LEU 68 - HA TYR 352 far 0 65 0 - 9.7-23.0 Violated in 18 structures by 0.51 A. Peak 3875 from c13no.peaks (8.94, 4.09, 59.29 ppm; 5.48 A increased from 4.39 A): 1 out of 5 assignments used, quality = 0.94: H GLU 113 + HA GLU 114 OK 94 95 100 100 4.9-5.4 536/3.0=92, 543/3.6=75...(6) H GLY 110 - HA GLU 114 far 0 76 0 - 6.4-7.5 H GLU 113 - HA TYR 52 far 0 60 0 - 9.1-16.7 H VAL 88 - HA TYR 352 far 0 53 0 - 9.2-21.9 H GLU 113 - HA TYR 352 far 0 60 0 - 9.2-17.2 Violated in 0 structures by 0.00 A. Peak 3876 from c13no.peaks (0.90, 2.27, 37.01 ppm; 4.50 A increased from 3.60 A): 1 out of 25 assignments used, quality = 0.50: QD1 ILE 100 + QG GLU 54 OK 50 66 95 80 1.9-4.7 3485/2190=40...(8) QG2 ILE 100 - QG GLU 54 far 15 98 15 - 4.3-6.8 QD2 LEU 118 - HG3 GLU 114 far 12 98 13 - 3.8-6.1 QD1 ILE 100 - QG GLU 354 far 5 66 8 - 4.7-9.5 HB3 LEU 96 - QG GLU 54 far 5 92 5 - 4.6-9.6 QD1 LEU 118 - HG3 GLU 114 far 2 68 3 - 3.7-7.2 QD1 LEU 93 - HG3 GLU 414 far 2 60 3 - 4.9-20.5 QD1 LEU 93 - HG3 GLU 114 far 0 60 0 - 5.3-9.1 QG1 VAL 88 - HG3 GLU 114 far 0 100 0 - 5.5-8.9 QD1 ILE 100 - HG3 GLU 414 far 0 68 0 - 5.6-19.5 QD1 LEU 118 - QG GLU 354 far 0 66 0 - 5.8-15.2 QG2 ILE 100 - QG GLU 354 far 0 98 0 - 5.9-10.8 QD2 LEU 118 - QG GLU 354 far 0 97 0 - 6.5-16.6 HB3 LEU 96 - QG GLU 354 far 0 92 0 - 7.4-11.8 QD1 LEU 118 - QG GLU 54 far 0 66 0 - 7.7-12.8 QG2 ILE 100 - HG3 GLU 414 far 0 99 0 - 8.0-19.3 QG1 VAL 88 - QG GLU 354 far 0 99 0 - 8.0-17.4 QG2 ILE 100 - HG3 GLU 114 far 0 99 0 - 8.3-12.7 QG1 VAL 88 - HG3 GLU 414 far 0 100 0 - 8.6-15.1 HB3 LEU 96 - HG3 GLU 414 far 0 93 0 - 9.0-22.8 QD2 LEU 86 - HG3 GLU 414 far 0 90 0 - 9.1-22.5 QD2 LEU 86 - HG3 GLU 114 far 0 90 0 - 9.1-13.6 QD1 LEU 118 - HG3 GLU 414 far 0 68 0 - 9.3-19.3 QD1 LEU 93 - QG GLU 354 far 0 58 0 - 9.8-17.2 QD2 LEU 118 - QG GLU 54 far 0 97 0 - 9.9-13.8 Violated in 1 structures by 0.01 A. Peak 3877 from c13no.peaks (2.39, 2.27, 37.01 ppm; 2.49 A): 1 out of 19 assignments used, quality = 1.00: HG2 GLU 114 + HG3 GLU 114 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLU 81 - HG3 GLU 114 far 0 76 0 - 3.7-15.0 HG2 GLU 60 - QG GLU 354 far 0 94 0 - 3.9-16.4 HB2 PRO 58 - QG GLU 54 far 0 99 0 - 3.9-8.7 QG GLN 105 - HG3 GLU 414 far 0 99 0 - 4.3-26.3 HB2 PRO 58 - QG GLU 354 far 0 99 0 - 4.7-13.2 HB2 PRO 98 - HG3 GLU 414 far 0 100 0 - 5.1-31.9 HG2 GLU 60 - QG GLU 54 far 0 94 0 - 6.1-11.6 HG2 GLU 67 - HG3 GLU 414 far 0 83 0 - 6.8-24.8 HG2 GLN 101 - HG3 GLU 414 far 0 83 0 - 7.0-25.2 HB2 PRO 98 - QG GLU 54 far 0 99 0 - 7.0-13.5 HG2 GLU 85 - HG3 GLU 114 far 0 100 0 - 7.1-12.6 HB2 PRO 98 - QG GLU 354 far 0 99 0 - 7.4-17.5 HG2 GLN 101 - QG GLU 54 far 0 81 0 - 7.7-11.9 HG2 GLU 81 - HG3 GLU 414 far 0 76 0 - 8.6-24.0 HG2 GLU 67 - QG GLU 354 far 0 81 0 - 9.0-22.4 HB2 PRO 58 - HG3 GLU 114 far 0 100 0 - 9.2-13.5 QG GLN 105 - HG3 GLU 114 far 0 99 0 - 9.3-13.5 HG2 GLU 114 - QG GLU 354 far 0 99 0 - 10.0-21.9 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 8 assignments used, quality = 1.00: HG3 GLU 114 + HG2 GLU 114 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 89 - HG2 GLU 114 far 0 100 0 - 5.2-9.2 QB GLN 107 - HG2 GLU 114 far 0 63 0 - 5.5-8.1 HG3 GLU 85 - HG2 GLU 114 far 0 96 0 - 5.6-12.8 HG2 PRO 97 - HG2 GLU 414 far 0 95 0 - 7.9-26.9 HG3 GLU 67 - HG2 GLU 414 far 0 89 0 - 8.3-27.3 HB2 GLN 64 - HG2 GLU 414 far 0 96 0 - 8.8-23.0 QG GLU 54 - HG2 GLU 414 far 0 99 0 - 10.0-21.9 Violated in 0 structures by 0.00 A. Peak 3879 from c13no.peaks (0.90, 2.39, 37.01 ppm; 3.84 A): 0 out of 12 assignments used, quality = 0.00: QD2 LEU 118 - HG2 GLU 114 far 5 98 5 - 4.2-6.3 QD1 LEU 118 - HG2 GLU 114 far 0 68 0 - 4.8-7.1 QD1 LEU 93 - HG2 GLU 414 far 0 60 0 - 5.2-21.7 QD1 LEU 93 - HG2 GLU 114 far 0 60 0 - 5.5-8.7 QG1 VAL 88 - HG2 GLU 114 far 0 100 0 - 6.5-10.0 QD1 ILE 100 - HG2 GLU 414 far 0 68 0 - 7.1-20.1 QD2 LEU 86 - HG2 GLU 114 far 0 90 0 - 9.1-14.0 QD2 LEU 86 - HG2 GLU 414 far 0 90 0 - 9.3-23.7 QG2 ILE 100 - HG2 GLU 414 far 0 99 0 - 9.3-20.2 QG2 ILE 100 - HG2 GLU 114 far 0 99 0 - 9.7-12.3 QG1 VAL 88 - HG2 GLU 414 far 0 100 0 - 9.7-16.2 HB3 LEU 96 - HG2 GLU 414 far 0 93 0 - 10.0-24.3 Violated in 20 structures by 0.95 A. Peak 3880 from c13no.peaks (0.90, 2.11, 30.97 ppm; 4.25 A): 2 out of 15 assignments used, quality = 0.96: QD2 LEU 118 + QB GLU 114 OK 92 98 100 93 2.6-4.1 3882/2.5=50...(9) QD1 LEU 118 + QB GLU 114 OK 56 68 90 90 3.4-4.8 ~3882=45, 2.1/3932=30...(9) QD1 LEU 93 - QB GLU 114 far 0 60 0 - 4.9-7.7 QD1 LEU 93 - QB GLU 414 far 0 60 0 - 6.1-19.0 QD1 ILE 100 - QB GLU 414 far 0 68 0 - 6.3-17.2 QG1 VAL 88 - QB GLU 114 far 0 100 0 - 6.8-9.7 QG2 ILE 100 - QB GLU 114 far 0 99 0 - 7.9-10.0 QG2 ILE 100 - QB GLU 414 far 0 99 0 - 8.4-17.2 HB3 LEU 96 - QB GLU 414 far 0 93 0 - 9.0-20.6 QG1 VAL 88 - QB GLU 414 far 0 100 0 - 9.1-14.5 QD1 LEU 118 - QB GLU 414 far 0 68 0 - 9.5-17.9 QD1 ILE 100 - QB GLU 114 far 0 68 0 - 9.6-11.9 QD2 LEU 86 - QB GLU 114 far 0 90 0 - 9.7-13.6 HB3 LEU 96 - QB GLU 114 far 0 93 0 - 9.9-12.9 QD2 LEU 86 - QB GLU 414 far 0 90 0 - 9.9-21.6 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 8 assignments used, quality = 0.00: QG1 VAL 119 - HA GLU 114 far 0 98 0 - 5.6-7.5 QG2 VAL 88 - HA TYR 352 far 0 65 0 - 6.4-17.5 QG1 VAL 119 - HA TYR 52 far 0 65 0 - 6.5-8.9 QG2 VAL 88 - HA GLU 114 far 0 98 0 - 7.2-12.9 QG1 VAL 119 - HA TYR 352 far 0 65 0 - 7.9-11.1 QG1 VAL 119 - HA GLU 414 far 0 98 0 - 8.9-17.4 QG2 VAL 88 - HA GLU 414 far 0 98 0 - 9.2-17.3 QG2 VAL 88 - HA TYR 52 far 0 65 0 - 9.4-13.0 Violated in 20 structures by 1.94 A. Peak 3882 from c13no.peaks (0.89, 4.09, 59.29 ppm; 4.03 A): 1 out of 24 assignments used, quality = 0.50: QD2 LEU 118 + HA GLU 114 OK 50 63 100 79 2.3-4.0 3917/3.6=28, 3880/2.5=26...(7) QG1 VAL 88 - HA TYR 352 far 1 50 3 - 4.5-14.9 QQG VAL 104 - HA GLU 114 far 0 92 0 - 5.2-7.0 QQG VAL 104 - HA GLU 414 far 0 92 0 - 5.6-17.9 QD1 ILE 100 - HA GLU 414 far 0 99 0 - 5.6-18.2 QD2 LEU 122 - HA GLU 414 far 0 85 0 - 5.8-22.5 QD1 ILE 100 - HA TYR 52 far 0 66 0 - 5.8-8.2 QG2 ILE 100 - HA TYR 52 far 0 60 0 - 6.6-9.0 QD1 ILE 100 - HA TYR 352 far 0 66 0 - 6.7-12.3 QG1 VAL 88 - HA GLU 114 far 0 83 0 - 6.8-10.8 QG1 VAL 88 - HA TYR 52 far 0 50 0 - 6.8-11.1 QD1 LEU 122 - HA GLU 414 far 0 87 0 - 7.4-20.5 QG2 ILE 100 - HA TYR 352 far 0 60 0 - 7.5-12.5 QD1 LEU 122 - HA GLU 114 far 0 87 0 - 7.7-10.8 QG2 ILE 100 - HA GLU 414 far 0 95 0 - 8.0-18.6 QQG VAL 104 - HA TYR 52 far 0 58 0 - 8.1-9.7 QG2 ILE 100 - HA GLU 114 far 0 95 0 - 8.1-10.5 QD1 LEU 122 - HA TYR 352 far 0 53 0 - 8.2-15.3 QG1 VAL 88 - HA GLU 414 far 0 83 0 - 8.7-15.9 QD2 LEU 122 - HA TYR 352 far 0 52 0 - 8.7-17.6 QD2 LEU 122 - HA GLU 114 far 0 85 0 - 9.3-12.8 QQG VAL 104 - HA TYR 352 far 0 58 0 - 9.3-12.1 QD1 LEU 122 - HA TYR 52 far 0 53 0 - 9.6-13.1 QD1 ILE 100 - HA GLU 114 far 0 99 0 - 9.9-12.5 Violated in 0 structures by 0.00 A. Peak 3883 from c13no.peaks (1.10, 3.92, 55.56 ppm; 3.73 A): 2 out of 5 assignments used, quality = 0.99: QG1 VAL 119 + HA ALA 116 OK 98 98 100 100 1.7-3.4 3959=81, 2.1/3960=71...(15) QG1 VAL 119 + HA ALA 115 OK 31 92 65 52 3.2-4.4 8239/586=20, 3959=15...(5) QG2 VAL 88 - HA ALA 115 far 0 92 0 - 8.5-12.2 QG2 VAL 88 - HA ALA 116 far 0 98 0 - 9.0-10.9 QG1 VAL 119 - HA ALA 416 far 0 98 0 - 9.4-12.4 Violated in 0 structures by 0.00 A. Peak 3884 from c13no.peaks (0.90, 3.92, 55.56 ppm; 3.36 A): 2 out of 23 assignments used, quality = 0.95: QD2 LEU 118 + HA ALA 115 OK 88 92 98 98 1.6-3.5 2.1/3942=55, 3937=45...(17) QD1 LEU 118 + HA ALA 115 OK 59 61 100 97 1.6-2.2 3942=56, 2.1/3888=40...(16) QG2 ILE 100 - HA ALA 116 poor 9 99 33 27 3.0-6.2 1610/3959=24, 1313/584=3 QD1 LEU 93 - HA ALA 115 far 3 53 5 - 3.4-5.8 QD1 LEU 118 - HA ALA 116 far 0 68 0 - 4.3-5.8 QD1 ILE 100 - HA ALA 116 far 0 68 0 - 4.8-7.7 QD2 LEU 118 - HA ALA 116 far 0 98 0 - 5.1-6.0 QG2 ILE 100 - HA ALA 115 far 0 94 0 - 5.2-7.8 QD1 ILE 100 - HA ALA 416 far 0 68 0 - 5.4-13.1 QD1 LEU 93 - HA ALA 116 far 0 60 0 - 5.5-8.3 HB3 LEU 96 - HA ALA 116 far 0 93 0 - 5.6-7.5 HB3 LEU 96 - HA ALA 416 far 0 93 0 - 6.3-15.8 HB3 LEU 96 - HA ALA 115 far 0 86 0 - 6.7-10.1 QD1 ILE 100 - HA ALA 115 far 0 61 0 - 7.0-10.0 QG1 VAL 88 - HA ALA 116 far 0 100 0 - 7.0-8.6 QG1 VAL 88 - HA ALA 115 far 0 95 0 - 7.4-10.0 QG2 ILE 100 - HA ALA 416 far 0 99 0 - 7.4-13.4 QD1 ILE 100 - HA ALA 415 far 0 61 0 - 7.5-16.9 QD1 LEU 93 - HA ALA 415 far 0 53 0 - 8.3-19.2 QD1 LEU 93 - HA ALA 416 far 0 60 0 - 8.4-16.8 QG1 VAL 88 - HA ALA 416 far 0 100 0 - 8.9-12.4 HB3 LEU 96 - HA ALA 415 far 0 86 0 - 9.5-19.8 QG2 ILE 100 - HA ALA 415 far 0 94 0 - 9.8-17.2 Violated in 0 structures by 0.00 A. Peak 3885 from c13no.peaks (0.50, 3.92, 55.56 ppm; 5.50 A increased from 4.63 A): 1 out of 4 assignments used, quality = 0.87: QD1 LEU 62 + HA ALA 116 OK 87 92 95 100 3.0-5.7 1619/2.1=97, 978/3.0=87...(14) QD1 LEU 62 - HA ALA 115 far 13 84 15 - 4.8-8.7 QD1 LEU 62 - HA ALA 416 far 0 92 0 - 6.3-8.9 QD1 LEU 62 - HA ALA 415 far 0 84 0 - 9.0-12.3 Violated in 11 structures by 0.20 A. Peak 3886 from c13no.peaks (0.30, 3.92, 55.56 ppm; 5.29 A): 0 out of 4 assignments used, quality = 0.00: QD2 LEU 62 - HA ALA 116 poor 19 97 20 - 5.4-7.2 QD2 LEU 62 - HA ALA 115 far 0 89 0 - 6.6-8.6 QD2 LEU 62 - HA ALA 416 far 0 97 0 - 7.4-10.1 QD2 LEU 62 - HA ALA 415 far 0 89 0 - 9.6-12.6 Violated in 20 structures by 0.80 A. Peak 3887 from c13no.peaks (1.76, 3.94, 55.53 ppm; 4.01 A): 1 out of 14 assignments used, quality = 0.98: HG3 PRO 109 + HA ALA 115 OK 98 98 100 100 1.8-3.9 1682/2.1=76, 3698/2.9=44...(18) HB2 LEU 62 - HA ALA 116 far 2 94 3 - 4.4-8.9 HG3 ARG 103 - HA ALA 115 far 0 93 0 - 5.8-12.3 HB2 LEU 62 - HA ALA 416 far 0 94 0 - 5.8-13.3 HG3 PRO 109 - HA ALA 116 far 0 92 0 - 5.9-8.0 HG3 ARG 103 - HA ALA 116 far 0 86 0 - 6.2-13.0 HG LEU 89 - HA ALA 115 far 0 68 0 - 6.5-10.7 HG3 ARG 123 - HA ALA 116 far 0 94 0 - 6.8-9.1 HB2 LEU 62 - HA ALA 115 far 0 100 0 - 7.2-12.7 HB2 ARG 108 - HA ALA 115 far 0 99 0 - 7.9-8.8 QB ARG 48 - HA ALA 415 far 0 71 0 - 8.3-25.3 QB ARG 48 - HA ALA 416 far 0 63 0 - 8.7-21.4 HG LEU 89 - HA ALA 116 far 0 61 0 - 9.0-11.9 HB2 LEU 62 - HA ALA 415 far 0 100 0 - 9.2-16.9 Violated in 0 structures by 0.00 A. Peak 3888 from c13no.peaks (1.92, 3.94, 55.53 ppm; 3.81 A): 2 out of 24 assignments used, quality = 0.93: HG LEU 118 + HA ALA 115 OK 91 92 100 100 1.8-2.7 2.1/3942=79, 2.1/3937=64...(13) HG LEU 118 + HA ALA 116 OK 21 84 33 77 4.1-5.0 1293/3.6=43, 974/3.0=29...(5) HB2 LEU 93 - HA ALA 115 far 2 97 3 - 4.0-8.0 QB ALA 61 - HA ALA 116 far 0 61 0 - 4.5-7.1 HB3 PRO 112 - HA ALA 116 far 0 89 0 - 5.1-8.1 HB3 ARG 103 - HA ALA 115 far 0 100 0 - 5.8-11.0 HB2 LEU 93 - HA ALA 116 far 0 89 0 - 6.4-8.9 QB ALA 61 - HA ALA 416 far 0 61 0 - 6.4-11.2 HB3 GLU 113 - HA ALA 415 far 0 100 0 - 6.4-21.0 QB ALA 61 - HA ALA 115 far 0 68 0 - 6.9-10.6 HB3 PRO 112 - HA ALA 115 far 0 97 0 - 7.1-8.2 HB3 GLU 113 - HA ALA 115 far 0 100 0 - 7.2-8.4 HG LEU 122 - HA ALA 116 far 0 84 0 - 7.3-9.3 HB3 ARG 103 - HA ALA 116 far 0 95 0 - 7.3-12.1 HB3 GLU 113 - HA ALA 116 far 0 95 0 - 7.3-8.6 HG LEU 122 - HA ALA 115 far 0 92 0 - 7.5-10.6 HB2 LEU 93 - HA ALA 416 far 0 89 0 - 7.9-19.9 HB3 GLU 113 - HA ALA 416 far 0 95 0 - 8.2-17.2 HB2 LEU 93 - HA ALA 415 far 0 97 0 - 8.3-23.3 HB3 GLU 81 - HA ALA 115 far 0 83 0 - 9.1-18.4 HB2 LEU 65 - HA ALA 416 far 0 58 0 - 9.1-15.9 HB2 LEU 65 - HA ALA 116 far 0 58 0 - 9.5-11.8 HB3 GLU 125 - HA ALA 415 far 0 90 0 - 9.7-27.4 QB ALA 61 - HA ALA 415 far 0 68 0 - 9.9-14.2 Violated in 0 structures by 0.00 A. Peak 3889 from c13no.peaks (2.09, 3.94, 55.53 ppm; 3.45 A): 3 out of 24 assignments used, quality = 0.99: HG2 PRO 109 + HA ALA 115 OK 91 92 100 99 1.8-3.4 1.8/3887=56, ~1682=39...(17) HB3 PRO 58 + HA ALA 116 OK 80 82 98 100 1.9-3.9 8252=64, 2138/2.1=55...(19) QB GLU 114 + HA ALA 115 OK 66 76 98 89 3.8-4.0 3859/2.9=39, ~3865=21...(11) QB GLN 59 - HA ALA 416 far 6 77 8 - 2.6-14.9 QB GLN 59 - HA ALA 116 far 0 77 0 - 4.1-7.3 HG3 PRO 97 - HA ALA 416 far 0 92 0 - 4.5-17.6 HB2 PRO 112 - HA ALA 116 far 0 93 0 - 5.2-7.5 HG3 PRO 98 - HA ALA 415 far 0 97 0 - 5.4-28.2 HB3 PRO 58 - HA ALA 115 far 0 90 0 - 5.9-8.3 QB GLN 105 - HA ALA 115 far 0 100 0 - 6.2-8.7 QB GLN 59 - HA ALA 115 far 0 85 0 - 6.2-11.4 HG2 PRO 109 - HA ALA 116 far 0 84 0 - 6.2-7.7 QB GLU 114 - HA ALA 116 far 0 68 0 - 6.9-7.3 QB GLN 59 - HA ALA 415 far 0 85 0 - 7.0-18.7 HB2 PRO 112 - HA ALA 115 far 0 99 0 - 7.1-8.2 HG3 PRO 97 - HA ALA 415 far 0 98 0 - 7.4-22.1 HG3 PRO 98 - HA ALA 416 far 0 89 0 - 7.7-24.1 HB3 PRO 58 - HA ALA 416 far 0 82 0 - 8.4-13.7 HG3 PRO 97 - HA ALA 116 far 0 92 0 - 8.5-12.2 QB GLN 105 - HA ALA 116 far 0 95 0 - 8.6-10.9 QB GLN 105 - HA ALA 415 far 0 100 0 - 9.0-24.2 HB2 PRO 112 - HA ALA 416 far 0 93 0 - 9.3-12.4 QB GLN 105 - HA ALA 416 far 0 95 0 - 9.6-21.5 HB2 PRO 112 - HA ALA 415 far 0 99 0 - 9.9-15.4 Violated in 0 structures by 0.00 A. Peak 3890 from c13no.peaks (2.26, 3.92, 55.56 ppm; 4.53 A increased from 3.62 A): 2 out of 17 assignments used, quality = 1.00: HG2 PRO 58 + HA ALA 116 OK 100 100 100 100 2.4-4.2 2.3/8252=86, 2.3/2136=76...(17) HB VAL 119 + HA ALA 116 OK 96 98 98 100 2.3-5.1 3960=96, 2.1/3959=75...(9) QG GLU 54 - HA ALA 416 far 2 100 3 - 3.2-15.3 HG3 GLU 114 - HA ALA 115 far 2 92 3 - 3.2-6.4 HB VAL 119 - HA ALA 115 far 2 92 3 - 5.1-7.5 HG2 PRO 97 - HA ALA 416 far 0 76 0 - 5.8-18.2 QG GLU 54 - HA ALA 415 far 0 95 0 - 6.6-19.0 HB2 GLN 64 - HA ALA 416 far 0 78 0 - 6.9-18.0 HG2 PRO 58 - HA ALA 115 far 0 95 0 - 6.9-8.7 HB2 LEU 89 - HA ALA 115 far 0 94 0 - 6.9-10.8 HG2 PRO 97 - HA ALA 116 far 0 76 0 - 7.4-11.6 HG3 GLU 114 - HA ALA 116 far 0 98 0 - 7.5-8.8 QG GLU 54 - HA ALA 116 far 0 100 0 - 7.6-12.2 HG2 PRO 97 - HA ALA 415 far 0 68 0 - 8.2-22.8 HB2 GLN 64 - HA ALA 415 far 0 70 0 - 9.2-20.6 HB2 LEU 89 - HA ALA 116 far 0 100 0 - 9.5-12.0 HG2 PRO 58 - HA ALA 416 far 0 100 0 - 9.5-14.7 Violated in 0 structures by 0.00 A. Peak 3892 from c13no.peaks (6.90, 3.92, 55.56 ppm; 3.80 A): 3 out of 14 assignments used, quality = 0.99: HZ PHE 92 + HA ALA 116 OK 96 96 100 100 1.2-3.4 117=77, 176/2.1=66...(16) QD PHE 92 + HA ALA 116 OK 50 93 55 98 3.5-4.6 2.2/3893=44, 3.8/117=41...(15) HE22 GLN 59 + HA ALA 116 OK 47 97 50 97 1.9-6.0 856/2.1=67, ~850=42...(14) QD PHE 92 - HA ALA 115 far 2 86 3 - 4.3-6.0 HZ PHE 92 - HA ALA 115 far 0 88 0 - 4.7-7.9 HE22 GLN 107 - HA ALA 115 far 0 95 0 - 4.7-7.4 HE22 GLN 59 - HA ALA 115 far 0 91 0 - 6.7-9.4 HE22 GLN 59 - HA ALA 416 far 0 97 0 - 7.0-15.4 QD PHE 92 - HA ALA 416 far 0 93 0 - 7.5-12.4 HE22 GLN 107 - HA ALA 116 far 0 100 0 - 7.7-9.9 H PHE 50 - HA ALA 416 far 0 98 0 - 8.5-19.6 HZ PHE 92 - HA ALA 416 far 0 96 0 - 8.7-12.0 HE22 GLN 59 - HA ALA 415 far 0 91 0 - 9.7-19.9 H PHE 50 - HA ALA 415 far 0 92 0 - 9.7-24.1 Violated in 0 structures by 0.00 A. Peak 3893 from c13no.peaks (7.03, 3.92, 55.56 ppm; 4.21 A): 2 out of 7 assignments used, quality = 0.88: QE PHE 92 + HA ALA 116 OK 83 83 100 100 1.5-2.8 1657/2.1=71, 2.2/117=69...(19) QE PHE 92 + HA ALA 115 OK 29 75 40 96 3.6-5.7 ~1687=52, 1688/2.1=52...(10) HD2 HIS 51 - HA ALA 416 far 2 99 3 - 4.5-16.8 QE PHE 92 - HA ALA 416 far 0 83 0 - 7.3-10.5 QD PHE 50 - HA ALA 416 far 0 100 0 - 7.8-14.1 HD2 HIS 51 - HA ALA 415 far 0 92 0 - 8.4-21.3 QD PHE 50 - HA ALA 116 far 0 100 0 - 8.4-10.9 Violated in 0 structures by 0.00 A. Peak 3894 from c13no.peaks (8.51, 3.92, 55.56 ppm; 3.57 A): 2 out of 11 assignments used, quality = 1.00: H ALA 116 + HA ALA 116 OK 100 100 100 100 2.7-2.9 3.0=100 H ALA 116 + HA ALA 115 OK 95 95 100 100 3.4-3.5 3.6=100 H GLN 59 - HA ALA 116 far 16 89 18 - 3.2-6.7 H GLN 59 - HA ALA 416 far 0 89 0 - 6.0-14.7 H GLN 101 - HA ALA 116 far 0 97 0 - 7.1-10.1 H GLN 101 - HA ALA 416 far 0 97 0 - 7.4-19.3 H GLN 59 - HA ALA 115 far 0 81 0 - 7.8-11.5 H LEU 89 - HA ALA 115 far 0 95 0 - 8.4-11.0 H GLN 101 - HA ALA 115 far 0 91 0 - 8.5-11.0 H LEU 89 - HA ALA 116 far 0 100 0 - 9.7-11.4 H GLN 101 - HA ALA 415 far 0 91 0 - 9.8-22.9 Violated in 0 structures by 0.00 A. Peak 3895 from c13no.peaks (7.82, 3.94, 55.53 ppm; 3.94 A): 2 out of 6 assignments used, quality = 0.96: H LEU 118 + HA ALA 115 OK 93 97 100 96 3.4-3.9 586=65, 3921/3942=42...(9) H LEU 118 + HA ALA 116 OK 44 89 55 90 3.5-4.9 574/3.6=59, 531/584=36...(7) H GLU 114 - HA ALA 115 far 0 99 0 - 4.5-5.3 H GLU 114 - HA ALA 116 far 0 93 0 - 6.0-6.9 H ARG 123 - HA ALA 116 far 0 79 0 - 7.4-9.6 H ARG 123 - HA ALA 115 far 0 87 0 - 9.3-11.5 Violated in 4 structures by 0.03 A. Peak 3896 from c13no.peaks (7.96, 3.94, 55.53 ppm; 3.57 A): 1 out of 6 assignments used, quality = 0.98: H ALA 115 + HA ALA 115 OK 98 98 100 100 2.8-2.9 2.9=100 H ALA 115 - HA ALA 116 far 0 92 0 - 4.9-5.3 H VAL 104 - HA ALA 115 far 0 97 0 - 5.3-8.4 H VAL 104 - HA ALA 116 far 0 91 0 - 5.9-9.2 H GLY 121 - HA ALA 116 far 0 91 0 - 6.5-7.4 H GLY 121 - HA ALA 115 far 0 97 0 - 7.3-8.8 Violated in 0 structures by 0.00 A. Peak 3897 from c13no.peaks (1.26, 4.24, 55.12 ppm; 4.14 A): 2 out of 10 assignments used, quality = 0.97: QB ALA 116 + HA ALA 117 OK 95 96 100 100 3.7-3.9 1624=91, 1294/3.0=78...(10) QG2 THR 56 + HA GLU 53 OK 41 70 68 87 3.6-6.0 ~2101=30, ~2120=28...(11) QG2 THR 56 - HA GLU 353 far 3 70 5 - 4.1-10.6 QG2 THR 56 - HA ALA 417 far 2 73 3 - 4.7-16.0 QB ALA 116 - HA GLU 353 far 0 93 0 - 4.9-12.1 HG3 GLN 91 - HA GLU 353 far 0 79 0 - 5.2-21.2 QG2 THR 56 - HA ALA 117 far 0 73 0 - 5.5-12.3 QB ALA 116 - HA GLU 53 far 0 93 0 - 7.4-12.0 HG3 GLN 91 - HA ALA 417 far 0 83 0 - 8.1-20.9 QB ALA 116 - HA ALA 417 far 0 96 0 - 9.3-12.9 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 25 assignments used, quality = 0.98: HB2 GLU 53 + HA GLU 53 OK 98 98 100 100 2.2-2.9 3.0=100 HB3 GLU 60 - HA ALA 417 far 5 63 8 - 3.4-19.3 HB3 GLN 101 - HA ALA 417 far 3 68 5 - 3.7-24.7 HB3 GLU 60 - HA GLU 353 far 1 60 3 - 3.7-15.2 HB3 PRO 98 - HA ALA 417 far 0 96 0 - 4.3-27.4 HB3 GLU 60 - HA GLU 53 far 0 60 0 - 5.4-11.1 QB ARG 123 - HA GLU 353 far 0 98 0 - 5.5-17.6 HB2 GLU 53 - HA GLU 353 far 0 98 0 - 5.9-14.6 HG LEU 93 - HA ALA 417 far 0 83 0 - 6.5-23.9 QB ARG 123 - HA ALA 417 far 0 100 0 - 6.6-19.2 HB VAL 104 - HA ALA 117 far 0 97 0 - 6.8-9.6 HB2 PRO 109 - HA ALA 117 far 0 93 0 - 7.2-8.4 HB3 GLU 60 - HA ALA 117 far 0 63 0 - 7.2-15.1 HB3 PRO 98 - HA GLU 53 far 0 93 0 - 7.5-15.6 HB3 GLN 101 - HA GLU 53 far 0 65 0 - 7.7-14.0 QB ARG 123 - HA ALA 117 far 0 100 0 - 8.1-9.3 HB2 ARG 103 - HA ALA 117 far 0 85 0 - 8.2-12.2 HB2 GLU 53 - HA ALA 417 far 0 100 0 - 8.2-18.1 QB ARG 123 - HA GLU 53 far 0 98 0 - 8.5-12.6 HB2 ARG 103 - HA ALA 417 far 0 85 0 - 8.6-24.9 QB ARG 70 - HA GLU 353 far 0 98 0 - 9.3-27.5 QG PRO 75 - HA GLU 353 far 0 95 0 - 9.6-28.7 HB VAL 104 - HA GLU 53 far 0 94 0 - 9.6-15.8 HB VAL 104 - HA ALA 417 far 0 97 0 - 9.6-22.2 HG LEU 93 - HA ALA 117 far 0 83 0 - 9.7-12.4 Violated in 0 structures by 0.00 A. Peak 3899 from c13no.peaks (2.75, 4.24, 55.12 ppm; 4.38 A increased from 3.69 A): 1 out of 6 assignments used, quality = 0.60: HB3 ASP 120 + HA ALA 117 OK 60 60 100 100 2.9-4.5 1.8/3900=90, 1485=55...(6) HG2 GLN 64 - HA ALA 417 far 10 78 13 - 2.2-18.8 HG2 GLN 64 - HA GLU 353 far 4 75 5 - 4.3-18.6 HG2 GLN 64 - HA GLU 53 far 0 75 0 - 6.8-12.5 HB3 ASP 120 - HA GLU 353 far 0 57 0 - 6.9-16.7 HG2 GLN 64 - HA ALA 117 far 0 78 0 - 9.9-16.8 Violated in 6 structures by 0.06 A. Peak 3900 from c13no.peaks (2.80, 4.24, 55.12 ppm; 3.79 A increased from 3.57 A): 1 out of 8 assignments used, quality = 0.99: HB2 ASP 120 + HA ALA 117 OK 99 100 100 99 2.5-3.7 1492=91, 1.8/3899=58...(7) QB TYR 52 - HA GLU 353 far 4 79 5 - 3.0-11.8 QB TYR 52 - HA GLU 53 far 0 79 0 - 4.4-5.2 HB2 ASP 120 - HA GLU 353 far 0 99 0 - 5.3-16.0 QB TYR 52 - HA ALA 417 far 0 83 0 - 6.7-14.7 QB TYR 52 - HA ALA 117 far 0 83 0 - 8.6-11.8 HB2 ASP 120 - HA ALA 417 far 0 100 0 - 9.4-17.6 HB2 ASP 120 - HA GLU 53 far 0 99 0 - 9.6-14.7 Violated in 5 structures by 0.02 A. Peak 3901 from c13no.peaks (2.74, 1.52, 18.31 ppm; 4.16 A): 2 out of 10 assignments used, quality = 0.72: HG2 GLN 64 + QB ALA 63 OK 51 54 100 95 2.6-4.3 2339/3.6=59, 895/2.9=42...(7) HB3 ASP 120 + QB ALA 117 OK 43 78 55 99 4.2-5.7 3899/2.1=65, ~3900=55...(7) HG2 GLN 64 - QB ALA 417 far 9 92 10 - 2.5-16.0 HG2 GLN 64 - QB ALA 363 far 3 54 5 - 1.9-12.7 HB3 ASP 120 - QB ALA 363 far 1 43 3 - 4.5-16.6 HA ARG 44 - QB ALA 363 far 0 61 0 - 6.6-17.3 HB3 ASP 120 - QB ALA 63 far 0 43 0 - 6.7-13.9 HB3 ASP 120 - QB ALA 417 far 0 78 0 - 7.9-16.6 HG2 GLN 64 - QB ALA 117 far 0 92 0 - 9.2-15.1 HB3 TRP 72 - QB ALA 363 far 0 43 0 - 9.4-18.8 Violated in 1 structures by 0.01 A. Peak 3902 from c13no.peaks (7.76, 4.24, 55.12 ppm; 3.34 A): 1 out of 9 assignments used, quality = 1.00: H ALA 117 + HA ALA 117 OK 100 100 100 100 2.7-2.9 3.0=100 H GLY 94 - HA ALA 417 far 2 97 3 - 3.7-22.7 H ALA 61 - HA GLU 353 far 0 67 0 - 4.4-15.0 H ALA 61 - HA GLU 53 far 0 67 0 - 4.7-9.5 H ALA 61 - HA ALA 417 far 0 71 0 - 5.7-16.4 H ALA 61 - HA ALA 117 far 0 71 0 - 7.3-11.9 H ALA 117 - HA GLU 353 far 0 98 0 - 7.7-16.6 H GLU 90 - HA ALA 417 far 0 89 0 - 8.4-23.2 H GLY 94 - HA GLU 353 far 0 94 0 - 8.7-18.9 Violated in 0 structures by 0.00 A. Peak 3903 from c13no.peaks (7.87, 4.24, 55.12 ppm; 3.90 A): 0 out of 1 assignment used, quality = 0.00: H GLU 85 - HA GLU 353 far 0 99 0 - 10.0-28.8 Violated in 20 structures by 17.12 A. Peak 3904 from c13no.peaks (7.87, 1.52, 18.31 ppm; 2.96 A): 0 out of 6 assignments used, quality = 0.00: HE21 GLN 71 - QB ALA 417 far 0 99 0 - 7.4-23.2 H GLU 85 - QB ALA 363 far 0 64 0 - 7.7-17.2 HE21 GLN 71 - QB ALA 63 far 0 61 0 - 8.1-10.3 H GLU 85 - QB ALA 63 far 0 64 0 - 8.9-10.9 HE21 GLN 71 - QB ALA 363 far 0 61 0 - 9.4-18.5 H GLN 82 - QB ALA 363 far 0 43 0 - 9.5-18.3 Violated in 20 structures by 5.38 A. Peak 3905 from c13no.peaks (8.40, 4.23, 55.13 ppm; 3.94 A increased from 3.32 A): 2 out of 7 assignments used, quality = 0.99: H ASP 120 + HA ALA 117 OK 89 96 100 92 3.2-3.8 625=67, 1496/1492=55 H ALA 55 + HA GLU 53 OK 87 100 95 92 3.2-4.6 810/3.0=47, 4.6/718=43...(7) H ALA 55 - HA ALA 417 far 0 98 0 - 5.7-18.9 H ALA 55 - HA GLU 353 far 0 100 0 - 6.3-14.7 H ASP 120 - HA GLU 353 far 0 99 0 - 7.1-16.4 H ARG 48 - HA GLU 353 far 0 60 0 - 9.9-25.7 H ASP 120 - HA ALA 417 far 0 96 0 - 10.0-18.0 Violated in 0 structures by 0.00 A. Peak 3906 from c13no.peaks (7.86, 2.12, 43.00 ppm; 3.99 A): 0 out of 0 assignments used, quality = 0.00: Peak 3907 from c13no.peaks (7.95, 2.12, 43.00 ppm; 5.50 A increased from 4.74 A): 2 out of 4 assignments used, quality = 0.94: H GLY 121 + HB2 LEU 118 OK 84 87 100 97 4.9-5.6 1857/3.0=91, 3909/1.8=58...(5) H VAL 104 + HB2 LEU 118 OK 58 87 68 99 4.2-7.0 ~3593=71, ~3586=62...(9) H ALA 115 - HB2 LEU 118 far 5 100 5 - 5.8-7.4 H GLY 128 - HB2 LEU 118 far 0 99 0 - 7.6-21.9 Violated in 3 structures by 0.00 A. Peak 3908 from c13no.peaks (7.86, 1.47, 43.00 ppm; 4.01 A): 0 out of 4 assignments used, quality = 0.00: Violated in 20 structures by 2.06 A. Peak 3909 from c13no.peaks (7.95, 1.47, 43.00 ppm; 5.03 A increased from 4.73 A): 2 out of 5 assignments used, quality = 0.90: H GLY 121 + HB3 LEU 118 OK 82 87 100 95 4.9-5.5 1857/3.0=83, 3907/1.8=41...(5) H VAL 104 + HB3 LEU 118 OK 45 87 53 99 3.9-7.0 3.2/3593=80, 3.0/3586=72...(10) H ALA 115 - HB3 LEU 118 far 0 100 0 - 6.4-7.6 H GLY 128 - HB3 LEU 118 far 0 99 0 - 9.1-21.1 Violated in 2 structures by 0.01 A. Peak 3910 from c13no.peaks (4.30, 1.93, 26.98 ppm; 4.24 A): 0 out of 8 assignments used, quality = 0.00: HA ARG 108 - HG LEU 118 far 0 87 0 - 7.1-8.7 HB2 SER 111 - HG LEU 118 far 0 96 0 - 7.3-9.8 HA3 GLY 110 - HG LEU 118 far 0 89 0 - 8.0-10.2 HA LEU 122 - HG LEU 118 far 0 95 0 - 8.3-10.4 HA ALA 61 - HG LEU 418 far 0 85 0 - 9.4-19.1 HA ARG 123 - HG LEU 418 far 0 60 0 - 9.4-24.2 HB THR 56 - HG LEU 418 far 0 99 0 - 9.5-23.2 HA ARG 123 - HG LEU 118 far 0 60 0 - 9.7-12.0 Violated in 20 structures by 2.35 A. Peak 3911 from c13no.peaks (7.66, 1.93, 26.98 ppm; 3.89 A): 0 out of 2 assignments used, quality = 0.00: H LEU 122 - HG LEU 118 far 0 96 0 - 6.5-7.8 HE21 GLN 64 - HG LEU 418 far 0 100 0 - 7.0-22.1 Violated in 20 structures by 2.94 A. Peak 3912 from c13no.peaks (7.84, 1.93, 26.98 ppm; 3.66 A): 1 out of 2 assignments used, quality = 0.99: H LEU 118 + HG LEU 118 OK 99 99 100 100 1.4-1.9 3916/2.1=71, 3921/2.1=67...(13) H GLU 114 - HG LEU 118 far 0 97 0 - 5.5-6.7 Violated in 0 structures by 0.00 A. Peak 3913 from c13no.peaks (7.96, 1.93, 26.98 ppm; 4.77 A increased from 4.49 A): 1 out of 4 assignments used, quality = 0.99: H ALA 115 + HG LEU 118 OK 99 99 100 100 4.0-4.8 3917/2.1=79, 565/974=63...(10) H VAL 104 - HG LEU 118 far 2 97 3 - 5.2-7.7 H GLY 121 - HG LEU 118 far 0 97 0 - 5.6-6.4 H GLY 128 - HG LEU 118 far 0 92 0 - 9.8-23.3 Violated in 2 structures by 0.01 A. Peak 3914 from c13no.peaks (6.90, 0.91, 23.43 ppm; 4.91 A increased from 4.62 A): 1 out of 6 assignments used, quality = 0.97: HE22 GLN 107 + QD2 LEU 118 OK 97 100 98 100 3.8-5.1 2.3/3934=94, 3.9/3933=75...(11) HE22 GLN 59 - QD2 LEU 118 far 5 93 5 - 5.2-9.0 QD PHE 92 - QD2 LEU 118 far 0 87 0 - 5.6-7.7 HZ PHE 92 - QD2 LEU 118 far 0 99 0 - 6.1-8.5 HE22 GLN 64 - QD2 LEU 418 far 0 60 0 - 6.2-21.2 QD PHE 92 - QD2 LEU 418 far 0 87 0 - 9.9-14.8 Violated in 5 structures by 0.02 A. Peak 3915 from c13no.peaks (7.48, 0.91, 23.43 ppm; 5.50 A increased from 4.43 A): 3 out of 3 assignments used, quality = 1.00: HE21 GLN 107 + QD2 LEU 118 OK 97 100 98 100 3.4-5.9 2.3/3934=99, 1.7/3914=93...(12) H GLN 107 + QD2 LEU 118 OK 85 85 100 100 3.9-5.9 3.3/3933=94, 4.4/3934=79...(11) H SER 111 + QD2 LEU 118 OK 40 65 65 95 4.5-6.4 566/3917=49...(12) Violated in 0 structures by 0.00 A. Peak 3916 from c13no.peaks (7.84, 0.91, 23.43 ppm; 3.54 A): 1 out of 2 assignments used, quality = 0.99: H LEU 118 + QD2 LEU 118 OK 99 99 100 100 1.8-2.8 3921/2.1=64, 3912/2.1=64...(12) H GLU 114 - QD2 LEU 118 far 0 97 0 - 4.6-5.5 Violated in 0 structures by 0.00 A. Peak 3917 from c13no.peaks (7.96, 0.91, 23.43 ppm; 4.57 A increased from 4.06 A): 1 out of 5 assignments used, quality = 0.99: H ALA 115 + QD2 LEU 118 OK 99 99 100 100 3.3-4.6 2.9/3937=78, 3913/2.1=70...(19) H GLY 121 - QD2 LEU 118 far 2 97 3 - 5.0-6.1 H VAL 104 - QD2 LEU 118 far 0 97 0 - 5.5-7.4 H GLY 128 - QD2 LEU 118 far 0 92 0 - 7.0-19.6 H VAL 104 - QD2 LEU 418 far 0 97 0 - 9.5-21.7 Violated in 3 structures by 0.02 A. Peak 3919 from c13no.peaks (6.90, 0.93, 26.66 ppm; 5.09 A): 1 out of 7 assignments used, quality = 1.00: HE22 GLN 107 + QD1 LEU 118 OK 100 100 100 100 1.9-4.0 2.3/3936=96, 3.9/3935=81...(12) HZ PHE 92 - QD1 LEU 118 far 10 99 10 - 4.6-8.0 QD PHE 92 - QD1 LEU 118 lone 1 87 25 6 4.7-6.6 148/8292=5 HE22 GLN 59 - QD1 LEU 118 far 0 93 0 - 6.2-9.4 HE22 GLN 64 - QD1 LEU 418 far 0 60 0 - 7.7-20.9 HE22 GLN 59 - QD1 LEU 418 far 0 93 0 - 8.7-18.4 H PHE 50 - QD1 LEU 418 far 0 100 0 - 10.0-20.7 Violated in 0 structures by 0.00 A. Peak 3920 from c13no.peaks (7.48, 0.93, 26.66 ppm; 4.61 A): 3 out of 3 assignments used, quality = 0.99: HE21 GLN 107 + QD1 LEU 118 OK 95 100 95 100 1.9-4.9 2.3/3936=89, 3.9/3935=70...(11) H GLN 107 + QD1 LEU 118 OK 84 85 100 99 2.6-3.8 3.3/3935=81, 4.4/3936=60...(10) H SER 111 + QD1 LEU 118 OK 21 65 40 82 4.8-6.3 553/3924=29, 1265=25...(12) Violated in 0 structures by 0.00 A. Peak 3921 from c13no.peaks (7.84, 0.93, 26.66 ppm; 3.68 A): 1 out of 3 assignments used, quality = 0.99: H LEU 118 + QD1 LEU 118 OK 99 99 100 100 3.2-3.6 3916/2.1=72, 3912/2.1=69...(14) H GLU 114 - QD1 LEU 118 far 0 97 0 - 5.5-6.5 H GLU 114 - QD1 LEU 418 far 0 97 0 - 9.6-18.4 Violated in 0 structures by 0.00 A. Peak 3922 from c13no.peaks (7.96, 0.93, 26.66 ppm; 4.84 A increased from 4.07 A): 2 out of 4 assignments used, quality = 1.00: H VAL 104 + QD1 LEU 118 OK 98 100 100 98 2.8-5.2 3.0/3941=85, ~3938=44...(9) H ALA 115 + QD1 LEU 118 OK 90 90 100 100 4.1-4.6 2.9/3942=91, 3917/2.1=79...(18) H GLY 121 - QD1 LEU 118 far 10 100 10 - 4.5-6.6 H GLY 128 - QD1 LEU 118 far 0 76 0 - 8.5-19.9 Violated in 0 structures by 0.00 A. Peak 3923 from c13no.peaks (8.13, 0.93, 26.66 ppm; 4.43 A): 0 out of 4 assignments used, quality = 0.00: H LEU 93 - QD1 LEU 118 far 2 100 3 - 4.7-8.0 H GLN 64 - QD1 LEU 418 far 0 100 0 - 8.1-18.4 H LEU 62 - QD1 LEU 118 far 0 97 0 - 8.6-11.7 H LEU 62 - QD1 LEU 418 far 0 97 0 - 9.7-15.6 Violated in 20 structures by 2.09 A. Peak 3924 from c13no.peaks (4.46, 0.93, 26.66 ppm; 4.64 A increased from 4.12 A): 1 out of 1 assignment used, quality = 0.93: HA PRO 109 + QD1 LEU 118 OK 93 100 95 99 2.2-5.0 3.6/3940=72, ~3689=43...(12) Violated in 2 structures by 0.09 A. Peak 3925 from c13no.peaks (0.93, 1.93, 26.98 ppm; 2.58 A): 2 out of 7 assignments used, quality = 1.00: QD1 LEU 118 + HG LEU 118 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 118 + HG LEU 118 OK 85 85 100 100 2.1-2.1 2.1=100 QD1 LEU 93 - HG LEU 118 far 0 100 0 - 4.8-7.8 HB3 LEU 96 - HG LEU 118 far 0 93 0 - 7.1-10.2 QD1 LEU 93 - HG LEU 418 far 0 100 0 - 8.9-19.9 QG1 VAL 88 - HG LEU 118 far 0 65 0 - 8.9-11.2 HB3 LEU 96 - HG LEU 418 far 0 93 0 - 9.4-19.4 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 9 assignments used, quality = 1.00: QD2 LEU 118 + HG LEU 118 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 118 + HG LEU 118 OK 90 90 100 100 2.1-2.1 2.1=100 QD1 LEU 93 - HG LEU 118 far 0 85 0 - 4.8-7.8 QG2 ILE 100 - HG LEU 118 far 0 90 0 - 4.9-7.1 HB3 LEU 96 - HG LEU 118 far 0 100 0 - 7.1-10.2 QD1 LEU 93 - HG LEU 418 far 0 85 0 - 8.9-19.9 QG1 VAL 88 - HG LEU 118 far 0 98 0 - 8.9-11.2 HB3 LEU 96 - HG LEU 418 far 0 100 0 - 9.4-19.4 QG2 ILE 100 - HG LEU 418 far 0 90 0 - 9.6-16.8 Violated in 0 structures by 0.00 A. Peak 3927 from c13no.peaks (1.47, 1.93, 26.98 ppm; 3.64 A): 1 out of 3 assignments used, quality = 1.00: HB3 LEU 118 + HG LEU 118 OK 100 100 100 100 2.5-3.0 3.0=100 QB ALA 102 - HG LEU 418 far 0 81 0 - 6.5-23.2 QB ALA 102 - HG LEU 118 far 0 81 0 - 8.1-11.2 Violated in 0 structures by 0.00 A. Peak 3928 from c13no.peaks (1.47, 0.93, 26.66 ppm; 3.25 A): 1 out of 3 assignments used, quality = 1.00: HB3 LEU 118 + QD1 LEU 118 OK 100 100 100 100 1.9-2.6 3.1=100 QB ALA 102 - QD1 LEU 118 far 0 81 0 - 5.7-8.2 QB ALA 102 - QD1 LEU 418 far 0 81 0 - 6.8-19.6 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 14 assignments used, quality = 1.00: HG LEU 118 + QD2 LEU 118 OK 100 100 100 100 2.1-2.1 2.1=100 HB VAL 104 - QD2 LEU 118 far 0 65 0 - 3.7-6.1 HB2 LEU 93 - QD2 LEU 118 far 0 99 0 - 4.1-9.2 HB3 ARG 103 - QD2 LEU 118 far 0 78 0 - 4.3-8.2 HG LEU 122 - QD2 LEU 118 far 0 100 0 - 4.9-8.3 HB3 GLU 113 - QD2 LEU 118 far 0 83 0 - 5.6-7.7 HB3 GLN 101 - QD2 LEU 418 far 0 96 0 - 6.0-22.5 HB3 GLU 125 - QD2 LEU 418 far 0 100 0 - 7.6-25.1 HB3 GLU 125 - QD2 LEU 118 far 0 100 0 - 8.2-15.3 HB2 LEU 93 - QD2 LEU 418 far 0 99 0 - 8.3-21.5 HB3 GLU 81 - QD2 LEU 118 far 0 100 0 - 8.4-17.1 HB3 GLU 113 - QD2 LEU 418 far 0 83 0 - 8.5-18.6 HB3 GLN 101 - QD2 LEU 118 far 0 96 0 - 9.1-11.2 HB2 LEU 65 - QD2 LEU 418 far 0 99 0 - 10.0-18.3 Violated in 0 structures by 0.00 A. Peak 3930 from c13no.peaks (1.94, 0.93, 26.66 ppm; 2.62 A): 2 out of 13 assignments used, quality = 1.00: HG LEU 118 + QD1 LEU 118 OK 100 100 100 100 2.1-2.1 2.1=100 HB VAL 104 + QD1 LEU 118 OK 23 65 68 53 1.5-3.8 3.0/3941=27, ~3593=13...(6) HB3 ARG 103 - QD1 LEU 118 far 2 78 3 - 2.5-7.0 HB2 LEU 93 - QD1 LEU 118 far 0 99 0 - 3.3-7.7 HG LEU 122 - QD1 LEU 118 far 0 100 0 - 4.0-8.2 HB3 GLU 113 - QD1 LEU 418 far 0 83 0 - 6.1-19.3 HB3 GLN 101 - QD1 LEU 118 far 0 96 0 - 6.6-8.7 HB3 GLU 113 - QD1 LEU 118 far 0 83 0 - 7.1-8.9 HB3 GLU 81 - QD1 LEU 418 far 0 100 0 - 7.7-22.5 HB3 GLN 101 - QD1 LEU 418 far 0 96 0 - 7.8-20.6 HB3 GLU 125 - QD1 LEU 118 far 0 100 0 - 7.9-13.9 HB3 GLU 81 - QD1 LEU 118 far 0 100 0 - 8.7-17.1 HB2 LEU 93 - QD1 LEU 418 far 0 99 0 - 8.7-19.9 Violated in 0 structures by 0.00 A. Peak 3931 from c13no.peaks (2.12, 0.93, 26.66 ppm; 3.01 A): 2 out of 20 assignments used, quality = 0.99: HB2 LEU 118 + QD1 LEU 118 OK 98 100 100 98 2.1-2.8 3.1=88, 1303/3921=33...(11) HG2 PRO 109 + QD1 LEU 118 OK 74 92 88 92 1.5-3.7 2.3/3940=44, 3.8/3924=21...(18) QB GLU 114 - QD1 LEU 118 far 5 99 5 - 3.4-4.8 QB GLN 105 - QD1 LEU 118 far 0 68 0 - 5.0-6.1 HG3 PRO 98 - QD1 LEU 418 far 0 85 0 - 5.0-23.0 QB GLN 59 - QD1 LEU 418 far 0 97 0 - 6.1-17.2 QB GLN 59 - QD1 LEU 118 far 0 97 0 - 6.3-10.9 QG GLU 90 - QD1 LEU 118 far 0 85 0 - 7.1-11.1 HB2 PRO 112 - QD1 LEU 118 far 0 76 0 - 7.5-8.8 HB2 GLU 60 - QD1 LEU 418 far 0 100 0 - 7.6-17.9 HG3 PRO 97 - QD1 LEU 418 far 0 81 0 - 7.7-17.9 HB3 GLN 64 - QD1 LEU 418 far 0 83 0 - 8.1-20.6 QB GLU 67 - QD1 LEU 418 far 0 100 0 - 8.2-18.6 QB GLN 105 - QD1 LEU 418 far 0 68 0 - 8.6-20.7 QB GLU 85 - QD1 LEU 118 far 0 100 0 - 8.7-11.9 HG3 PRO 97 - QD1 LEU 118 far 0 81 0 - 8.9-12.2 QG GLU 90 - QD1 LEU 418 far 0 85 0 - 8.9-20.4 QB GLU 85 - QD1 LEU 418 far 0 100 0 - 9.2-18.6 QB GLU 114 - QD1 LEU 418 far 0 99 0 - 9.5-17.9 HB2 PRO 112 - QD1 LEU 418 far 0 76 0 - 9.8-14.7 Violated in 3 structures by 0.01 A. Peak 3932 from c13no.peaks (2.13, 0.91, 23.43 ppm; 3.31 A): 3 out of 14 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 68 95 90 80 2.6-4.1 2.5/3882=28, 3880=27...(9) HG2 PRO 109 + QD2 LEU 118 OK 33 81 43 96 2.0-5.4 2.3/3689=43, 2.3/3939=35...(18) HG3 PRO 98 - QD2 LEU 418 far 9 71 13 - 2.8-24.9 QB GLN 59 - QD2 LEU 118 far 0 89 0 - 5.2-11.2 HG3 PRO 97 - QD2 LEU 418 far 0 65 0 - 6.2-19.5 HB3 GLN 64 - QD2 LEU 418 far 0 93 0 - 6.3-20.6 QG GLU 90 - QD2 LEU 118 far 0 95 0 - 6.4-12.3 QB GLU 67 - QD2 LEU 418 far 0 100 0 - 6.7-18.9 QG GLU 90 - QD2 LEU 418 far 0 95 0 - 6.7-21.4 QB GLN 59 - QD2 LEU 418 far 0 89 0 - 7.5-16.7 HB2 PRO 112 - QD2 LEU 118 far 0 60 0 - 7.7-9.1 HB2 GLU 60 - QD2 LEU 418 far 0 100 0 - 8.0-18.6 QB GLU 85 - QD2 LEU 118 far 0 100 0 - 8.9-12.7 Violated in 0 structures by 0.00 A. Peak 3933 from c13no.peaks (2.30, 0.91, 23.43 ppm; 3.53 A): 1 out of 6 assignments used, quality = 0.99: QB GLN 107 + QD2 LEU 118 OK 99 100 100 99 1.6-3.3 3935/2.1=71, 2.1/3934=63...(11) HG2 PRO 97 - QD2 LEU 418 far 0 87 0 - 6.7-20.1 QG GLU 125 - QD2 LEU 118 far 0 100 0 - 7.5-13.9 HB2 GLN 64 - QD2 LEU 418 far 0 85 0 - 7.6-19.4 QG GLU 125 - QD2 LEU 418 far 0 100 0 - 8.0-23.8 HB2 PRO 126 - QD2 LEU 118 far 0 97 0 - 9.4-19.5 Violated in 0 structures by 0.00 A. Peak 3934 from c13no.peaks (2.44, 0.91, 23.43 ppm; 3.71 A): 1 out of 6 assignments used, quality = 1.00: QG GLN 107 + QD2 LEU 118 OK 100 100 100 100 1.8-3.0 2.1/3933=73, 3936/2.1=69...(14) HG3 GLN 59 - QD2 LEU 118 far 0 97 0 - 5.1-11.4 HG2 GLU 113 - QD2 LEU 118 far 0 65 0 - 6.8-8.9 HG2 GLU 81 - QD2 LEU 118 far 0 81 0 - 7.9-18.2 HG3 GLN 59 - QD2 LEU 418 far 0 97 0 - 8.4-17.9 HG2 GLU 113 - QD2 LEU 418 far 0 65 0 - 8.7-16.9 Violated in 0 structures by 0.00 A. Peak 3935 from c13no.peaks (2.30, 0.93, 26.66 ppm; 3.38 A): 1 out of 5 assignments used, quality = 0.98: QB GLN 107 + QD1 LEU 118 OK 98 100 100 98 1.5-2.0 3933/2.1=62, 2.1/3936=58...(13) QG GLU 125 - QD1 LEU 118 far 0 100 0 - 7.5-12.4 HG2 PRO 97 - QD1 LEU 118 far 0 87 0 - 8.1-11.1 HG2 PRO 97 - QD1 LEU 418 far 0 87 0 - 8.5-18.6 HB2 GLN 64 - QD1 LEU 418 far 0 85 0 - 9.1-19.4 Violated in 0 structures by 0.00 A. Peak 3936 from c13no.peaks (2.44, 0.93, 26.66 ppm; 3.70 A): 1 out of 8 assignments used, quality = 1.00: QG GLN 107 + QD1 LEU 118 OK 100 100 100 100 1.6-3.0 2.1/3935=76, 3934/2.1=68...(14) HG3 GLN 59 - QD1 LEU 118 far 0 97 0 - 6.6-11.2 HG2 GLU 113 - QD1 LEU 418 far 0 65 0 - 6.7-17.7 HG3 GLN 59 - QD1 LEU 418 far 0 97 0 - 7.0-18.6 HG2 GLU 113 - QD1 LEU 118 far 0 65 0 - 8.2-9.6 HG2 GLU 81 - QD1 LEU 418 far 0 81 0 - 8.3-24.4 HG2 GLU 81 - QD1 LEU 118 far 0 81 0 - 9.2-17.6 QG GLN 82 - QD1 LEU 418 far 0 99 0 - 9.6-22.8 Violated in 0 structures by 0.00 A. Peak 3937 from c13no.peaks (3.95, 0.91, 23.43 ppm; 3.83 A): 1 out of 15 assignments used, quality = 0.93: HA ALA 115 + QD2 LEU 118 OK 93 93 100 100 1.6-3.5 3942/2.1=80, 3888/2.1=53...(17) QA GLY 121 - QD2 LEU 118 far 0 68 0 - 4.9-6.7 HA ALA 116 - QD2 LEU 118 far 0 68 0 - 5.1-6.0 HA PRO 112 - QD2 LEU 118 far 0 60 0 - 5.7-7.5 QA GLY 106 - QD2 LEU 118 far 0 100 0 - 5.8-7.3 HA GLN 105 - QD2 LEU 118 far 0 76 0 - 5.9-7.7 QA GLY 127 - QD2 LEU 118 far 0 89 0 - 6.6-17.1 HA GLN 59 - QD2 LEU 118 far 0 100 0 - 6.7-11.0 HA LEU 89 - QD2 LEU 118 far 0 92 0 - 6.7-10.2 HA GLN 91 - QD2 LEU 418 far 0 85 0 - 7.0-21.6 HA GLN 91 - QD2 LEU 118 far 0 85 0 - 8.0-12.9 HA GLN 105 - QD2 LEU 418 far 0 76 0 - 8.9-23.4 QA GLY 127 - QD2 LEU 418 far 0 89 0 - 9.2-26.8 HA GLN 59 - QD2 LEU 418 far 0 100 0 - 9.5-16.7 QA GLY 106 - QD2 LEU 418 far 0 100 0 - 9.7-23.1 Violated in 1 structures by 0.01 A. Peak 3938 from c13no.peaks (3.81, 0.91, 23.43 ppm; 4.96 A increased from 3.96 A): 1 out of 17 assignments used, quality = 0.88: HA VAL 104 + QD2 LEU 118 OK 88 89 100 100 3.3-5.1 3586/3.1=61...(14) HD3 PRO 98 - QD2 LEU 418 far 10 81 13 - 3.4-23.4 HA3 GLY 94 - QD2 LEU 418 far 2 68 3 - 5.2-22.8 HA2 GLY 110 - QD2 LEU 118 far 0 100 0 - 5.8-8.2 HA GLU 113 - QD2 LEU 118 far 0 90 0 - 6.0-7.1 HD2 PRO 97 - QD2 LEU 418 far 0 100 0 - 6.8-18.6 QA GLY 128 - QD2 LEU 118 far 0 73 0 - 7.3-19.0 HD3 PRO 58 - QD2 LEU 118 far 0 100 0 - 7.4-11.0 HD3 PRO 112 - QD2 LEU 118 far 0 99 0 - 7.7-9.3 HD2 PRO 126 - QD2 LEU 118 far 0 99 0 - 9.0-17.1 HA GLU 81 - QD2 LEU 118 far 0 85 0 - 9.1-16.9 HA3 GLY 94 - QD2 LEU 118 far 0 68 0 - 9.2-12.5 HA GLU 54 - QD2 LEU 418 far 0 89 0 - 9.5-18.4 HA GLU 113 - QD2 LEU 418 far 0 90 0 - 9.8-16.6 HD2 PRO 126 - QD2 LEU 418 far 0 99 0 - 9.9-28.6 HD2 PRO 97 - QD2 LEU 118 far 0 100 0 - 9.9-13.0 HA ARG 48 - QD2 LEU 418 far 0 83 0 - 10.0-23.3 Violated in 1 structures by 0.01 A. Peak 3939 from c13no.peaks (3.64, 0.91, 23.43 ppm; 4.62 A increased from 4.35 A): 1 out of 1 assignment used, quality = 0.76: HD2 PRO 109 + QD2 LEU 118 OK 76 76 100 100 2.1-4.7 3940/2.1=93, 3.0/3689=55...(17) Violated in 2 structures by 0.01 A. Peak 3940 from c13no.peaks (3.64, 0.93, 26.66 ppm; 3.66 A): 1 out of 1 assignment used, quality = 0.70: HD2 PRO 109 + QD1 LEU 118 OK 70 76 95 97 1.8-3.2 3939/2.1=46, 3.6/3924=36...(17) Violated in 5 structures by 0.12 A. Peak 3941 from c13no.peaks (3.79, 0.93, 26.66 ppm; 3.70 A): 1 out of 12 assignments used, quality = 0.93: HA VAL 104 + QD1 LEU 118 OK 93 99 100 94 1.6-3.1 3586/3.1=38...(15) HA2 GLY 110 - QD1 LEU 118 far 0 63 0 - 6.0-8.0 HA GLU 113 - QD1 LEU 118 far 0 99 0 - 6.9-7.8 HA3 GLY 94 - QD1 LEU 418 far 0 100 0 - 7.1-21.4 HA GLU 113 - QD1 LEU 418 far 0 99 0 - 7.5-17.4 HD2 PRO 97 - QD1 LEU 118 far 0 65 0 - 7.6-11.5 HA3 GLY 94 - QD1 LEU 118 far 0 100 0 - 7.6-10.8 HD3 PRO 58 - QD1 LEU 118 far 0 73 0 - 7.7-10.2 HD2 PRO 97 - QD1 LEU 418 far 0 65 0 - 7.9-16.7 HD3 PRO 112 - QD1 LEU 118 far 0 92 0 - 7.9-9.2 HA LEU 62 - QD1 LEU 118 far 0 97 0 - 9.0-12.0 HD3 PRO 58 - QD1 LEU 418 far 0 73 0 - 9.1-18.4 Violated in 0 structures by 0.00 A. Peak 3942 from c13no.peaks (3.94, 0.93, 26.66 ppm; 3.33 A): 1 out of 10 assignments used, quality = 0.95: HA ALA 115 + QD1 LEU 118 OK 95 99 100 96 1.6-2.2 3937/2.1=53, 3888/2.1=43...(15) HA GLN 105 - QD1 LEU 118 far 2 60 3 - 3.8-5.7 HA ALA 116 - QD1 LEU 118 far 0 83 0 - 4.3-5.8 QA GLY 106 - QD1 LEU 118 far 0 99 0 - 4.5-5.7 HA LEU 89 - QD1 LEU 118 far 0 98 0 - 7.0-9.2 HA GLN 59 - QD1 LEU 118 far 0 97 0 - 7.4-10.8 HA GLN 91 - QD1 LEU 118 far 0 71 0 - 7.6-11.9 QA GLY 127 - QD1 LEU 118 far 0 76 0 - 7.9-17.2 HA GLN 91 - QD1 LEU 418 far 0 71 0 - 8.4-20.4 HA GLN 59 - QD1 LEU 418 far 0 97 0 - 8.7-17.3 Violated in 0 structures by 0.00 A. Peak 3943 from c13no.peaks (3.49, 1.93, 26.98 ppm; 4.42 A): 0 out of 1 assignment used, quality = 0.00: HA VAL 119 - HG LEU 118 far 15 100 15 - 4.3-5.8 Violated in 19 structures by 0.82 A. Peak 3944 from c13no.peaks (1.90, 3.49, 67.15 ppm; 3.95 A): 0 out of 8 assignments used, quality = 0.00: HG LEU 96 - HA VAL 119 poor 17 76 23 - 2.6-8.0 HB3 ARG 103 - HA VAL 119 far 15 85 18 - 3.3-6.8 HB3 GLU 113 - HA VAL 419 far 0 81 0 - 5.6-21.9 HB2 ARG 124 - HA VAL 119 far 0 100 0 - 7.3-11.3 QB ALA 61 - HA VAL 119 far 0 100 0 - 7.6-9.9 HB3 PRO 109 - HA VAL 119 far 0 97 0 - 8.0-10.4 QB ALA 61 - HA VAL 419 far 0 100 0 - 9.0-15.3 HG LEU 96 - HA VAL 419 far 0 76 0 - 9.5-17.0 Violated in 15 structures by 0.60 A. Peak 3945 from c13no.peaks (1.58, 3.49, 67.15 ppm; 4.90 A increased from 4.61 A): 2 out of 4 assignments used, quality = 0.99: HB3 LEU 122 + HA VAL 119 OK 96 99 98 100 3.7-4.8 1879=97, 1.8/1882=89...(8) HG12 ILE 100 + HA VAL 119 OK 65 100 65 99 3.3-7.1 3953/3958=81...(11) QB ALA 63 - HA VAL 419 far 0 63 0 - 6.9-18.4 QB ALA 63 - HA VAL 119 far 0 63 0 - 9.7-15.0 Violated in 3 structures by 0.01 A. Peak 3946 from c13no.peaks (0.90, 3.49, 67.15 ppm; 3.18 A): 3 out of 10 assignments used, quality = 0.92: QG2 ILE 100 + HA VAL 119 OK 76 100 93 82 1.5-3.2 1610/3.2=48...(11) QD1 LEU 122 + HA VAL 119 OK 55 63 98 91 1.6-2.6 4006=51, 2.1/4002=36...(8) QQG VAL 104 + HA VAL 119 OK 21 71 78 38 1.4-4.0 3591/3947=13...(5) QD1 ILE 100 - HA VAL 119 far 16 89 18 - 1.9-5.0 QD2 LEU 122 - HA VAL 119 far 2 60 3 - 3.6-4.9 HB3 LEU 96 - HA VAL 119 far 0 76 0 - 4.0-7.4 QD2 LEU 118 - HA VAL 119 far 0 87 0 - 5.0-6.1 QD1 ILE 100 - HA VAL 419 far 0 89 0 - 7.3-13.8 HB3 LEU 96 - HA VAL 419 far 0 76 0 - 9.2-16.6 QG2 ILE 100 - HA VAL 419 far 0 100 0 - 9.8-15.0 Violated in 0 structures by 0.00 A. Peak 3947 from c13no.peaks (0.55, 3.49, 67.15 ppm; 5.50 A increased from 4.95 A): 1 out of 2 assignments used, quality = 0.99: QD1 LEU 96 + HA VAL 119 OK 99 99 100 100 2.4-5.4 3319/3958=96...(14) QD1 LEU 96 - HA VAL 419 far 0 99 0 - 9.8-14.9 Violated in 0 structures by 0.00 A. Peak 3948 from c13no.peaks (-0.08, 3.49, 67.15 ppm; 5.50 A increased from 5.42 A): 1 out of 2 assignments used, quality = 0.87: QD2 LEU 96 + HA VAL 119 OK 87 99 88 100 3.5-6.2 1744/3958=96...(15) QD2 LEU 96 - HA VAL 419 far 0 99 0 - 8.3-12.6 Violated in 3 structures by 0.08 A. Peak 3949 from c13no.peaks (-0.07, 1.09, 24.72 ppm; 3.29 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 96 + QG1 VAL 119 OK 100 100 100 100 1.4-3.1 1744=92, 2.1/3951=67...(16) QD2 LEU 96 - QG1 VAL 419 far 0 100 0 - 5.7-10.1 Violated in 0 structures by 0.00 A. Peak 3950 from c13no.peaks (0.28, 1.09, 24.72 ppm; 4.14 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 62 - QG1 VAL 119 far 0 100 0 - 5.2-8.4 QD2 LEU 62 - QG1 VAL 419 far 0 100 0 - 6.5-9.4 Violated in 20 structures by 2.65 A. Peak 3951 from c13no.peaks (0.53, 1.09, 24.72 ppm; 3.20 A): 1 out of 2 assignments used, quality = 0.99: QD1 LEU 96 + QG1 VAL 119 OK 99 99 100 100 1.6-3.0 3319=87, 2.1/3949=62...(16) QD1 LEU 96 - QG1 VAL 419 far 0 99 0 - 6.8-11.5 Violated in 0 structures by 0.00 A. Peak 3952 from c13no.peaks (1.85, 1.09, 24.72 ppm; 4.28 A increased from 3.43 A): 2 out of 7 assignments used, quality = 0.90: HG LEU 96 + QG1 VAL 119 OK 81 85 95 100 1.5-4.1 2.1/3951=93, 2.1/3949=92...(9) HB2 LEU 122 + QG1 VAL 119 OK 46 99 48 98 4.1-5.7 1882/3958=57...(10) HG2 ARG 103 - QG1 VAL 119 far 10 78 13 - 3.1-7.7 HG LEU 96 - QG1 VAL 419 far 0 85 0 - 6.1-12.9 HG2 GLN 91 - QG1 VAL 419 far 0 89 0 - 8.0-15.8 HG2 GLN 91 - QG1 VAL 119 far 0 89 0 - 8.2-11.6 QB ARG 66 - QG1 VAL 119 far 0 99 0 - 9.0-12.8 Violated in 0 structures by 0.00 A. Peak 3953 from c13no.peaks (1.58, 1.09, 24.72 ppm; 3.90 A): 1 out of 7 assignments used, quality = 0.47: HG12 ILE 100 + QG1 VAL 119 OK 47 100 53 90 3.3-5.4 3.2/1610=44...(10) QB ALA 63 - QG1 VAL 419 far 2 63 3 - 4.0-13.8 HB3 LEU 122 - QG1 VAL 119 far 0 99 0 - 5.3-6.9 QB ALA 63 - QG1 VAL 119 far 0 63 0 - 5.8-10.8 HG12 ILE 100 - QG1 VAL 419 far 0 100 0 - 8.4-15.6 QG ARG 66 - QG1 VAL 419 far 0 93 0 - 8.4-15.2 QG ARG 66 - QG1 VAL 119 far 0 93 0 - 8.8-13.0 Violated in 18 structures by 1.03 A. Peak 3955 from c13no.peaks (1.95, 0.98, 21.81 ppm; 3.83 A): 1 out of 16 assignments used, quality = 0.29: HG LEU 122 + QG2 VAL 119 OK 29 87 38 90 2.5-6.2 4002/3.2=40, ~4006=32...(9) HB VAL 104 - QG2 VAL 119 poor 19 95 20 - 3.9-6.7 QB ARG 123 - QG2 VAL 119 poor 14 81 25 72 2.8-6.3 2.2/1756=64, 4031/1761=20 HG LEU 118 - QG2 VAL 119 far 7 87 8 - 3.8-6.4 HB3 GLN 101 - QG2 VAL 119 far 0 100 0 - 6.2-8.8 HB2 GLU 53 - QG2 VAL 419 far 0 81 0 - 6.3-13.9 HB3 GLN 101 - QG2 VAL 419 far 0 100 0 - 6.4-16.6 HB2 LEU 93 - QG2 VAL 119 far 0 78 0 - 6.5-9.8 HB3 GLU 125 - QG2 VAL 119 far 0 89 0 - 6.8-10.4 HB2 LEU 93 - QG2 VAL 419 far 0 78 0 - 7.2-16.9 HB2 GLU 53 - QG2 VAL 119 far 0 81 0 - 7.6-11.4 QB ARG 123 - QG2 VAL 419 far 0 81 0 - 8.0-12.7 HG LEU 118 - QG2 VAL 419 far 0 87 0 - 9.2-15.0 HB3 PRO 126 - QG2 VAL 119 far 0 60 0 - 9.4-14.7 HB2 LEU 65 - QG2 VAL 419 far 0 99 0 - 9.6-15.4 HB3 GLU 125 - QG2 VAL 419 far 0 89 0 - 9.8-19.1 Violated in 15 structures by 1.38 A. Peak 3956 from c13no.peaks (1.85, 0.98, 21.81 ppm; 3.82 A): 2 out of 7 assignments used, quality = 0.61: HG LEU 96 + QG2 VAL 119 OK 45 85 53 100 1.6-5.2 2.1/1753=77, 2.1/1754=66...(10) HB2 LEU 122 + QG2 VAL 119 OK 30 99 33 94 3.5-5.2 1882/3.2=45, 3.0/3955=39...(9) HG2 ARG 103 - QG2 VAL 119 far 8 78 10 - 3.4-7.8 HG LEU 96 - QG2 VAL 419 far 0 85 0 - 5.4-11.9 QB ARG 66 - QG2 VAL 419 far 0 99 0 - 9.1-15.7 HG2 GLN 91 - QG2 VAL 119 far 0 89 0 - 9.6-13.5 HG2 ARG 103 - QG2 VAL 419 far 0 78 0 - 9.9-17.3 Violated in 7 structures by 0.16 A. Peak 3957 from c13no.peaks (2.79, 0.98, 21.81 ppm; 4.80 A): 2 out of 4 assignments used, quality = 0.91: HB2 ASP 120 + QG2 VAL 119 OK 89 89 100 100 2.4-4.7 1491=84, 804/806=81...(6) QB TYR 52 + QG2 VAL 119 OK 25 100 25 99 4.9-6.4 2.1/250=92, 3.9/8189=68...(6) QB TYR 52 - QG2 VAL 419 far 15 100 15 - 4.0-8.9 HB2 ASP 120 - QG2 VAL 419 far 0 89 0 - 5.9-13.1 Violated in 0 structures by 0.00 A. Peak 3958 from c13no.peaks (3.49, 1.09, 24.72 ppm; 3.12 A): 1 out of 1 assignment used, quality = 0.99: HA VAL 119 + QG1 VAL 119 OK 99 100 100 100 2.1-3.1 3.2=93, 3.0/3969=51...(13) Violated in 0 structures by 0.00 A. Peak 3959 from c13no.peaks (3.92, 1.09, 24.72 ppm; 3.61 A): 1 out of 6 assignments used, quality = 0.98: HA ALA 116 + QG1 VAL 119 OK 98 98 100 100 1.7-3.4 3960/2.1=69, 3883=66...(15) HA ALA 115 - QG1 VAL 119 poor 19 81 48 48 3.2-4.4 3883=21, 3895/8239=15...(5) HD2 PRO 98 - QG1 VAL 419 far 2 87 3 - 4.1-17.7 HA LEU 89 - QG1 VAL 119 far 0 83 0 - 6.7-9.2 HD2 PRO 98 - QG1 VAL 119 far 0 87 0 - 8.4-10.2 HA ALA 116 - QG1 VAL 419 far 0 98 0 - 9.4-12.4 Violated in 0 structures by 0.00 A. Peak 3960 from c13no.peaks (3.92, 2.27, 32.13 ppm; 3.56 A): 1 out of 5 assignments used, quality = 0.27: HA ALA 116 + HB VAL 119 OK 27 98 30 93 2.3-5.1 3959/2.1=55, 1759/2.1=50...(9) HA ALA 115 - HB VAL 119 far 0 81 0 - 5.1-7.5 HD2 PRO 98 - HB VAL 419 far 0 87 0 - 5.4-19.3 HD2 PRO 98 - HB VAL 119 far 0 87 0 - 9.3-12.4 HA LEU 89 - HB VAL 119 far 0 83 0 - 10.0-12.9 Violated in 15 structures by 0.75 A. Peak 3962 from c13no.peaks (4.53, 2.27, 32.13 ppm; 3.68 A): 0 out of 0 assignments used, quality = 0.00: Peak 3963 from c13no.peaks (7.65, 3.49, 67.15 ppm; 4.74 A): 1 out of 4 assignments used, quality = 1.00: H LEU 122 + HA VAL 119 OK 100 100 100 100 3.0-3.7 616=99, 3995/4006=77...(11) HE21 GLN 101 - HA VAL 119 far 0 60 0 - 6.0-10.8 HE21 GLN 101 - HA VAL 419 far 0 60 0 - 7.2-20.4 HE21 GLN 64 - HA VAL 419 far 0 100 0 - 7.5-22.3 Violated in 0 structures by 0.00 A. Peak 3964 from c13no.peaks (7.90, 3.49, 67.15 ppm; 3.76 A): 1 out of 1 assignment used, quality = 1.00: H VAL 119 + HA VAL 119 OK 100 100 100 100 2.7-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 3965 from c13no.peaks (8.40, 3.49, 67.15 ppm; 4.41 A): 1 out of 2 assignments used, quality = 0.95: H ASP 120 + HA VAL 119 OK 95 95 100 100 3.5-3.6 3.6=100 H ALA 55 - HA VAL 419 far 0 100 0 - 8.3-19.9 Violated in 0 structures by 0.00 A. Peak 3966 from c13no.peaks (6.90, 2.27, 32.13 ppm; 5.50 A increased from 4.66 A): 2 out of 7 assignments used, quality = 0.98: HZ PHE 92 + HB VAL 119 OK 97 99 98 100 3.3-5.6 174/2.1=99, 181/2.1=94...(11) HE22 GLN 59 + HB VAL 119 OK 22 90 28 88 3.3-9.3 627/3967=64, 3976/2.1=30...(7) QD PHE 92 - HB VAL 119 poor 17 83 20 - 5.3-7.4 HE22 GLN 107 - HB VAL 119 far 0 100 0 - 6.2-8.6 HE22 GLN 64 - HB VAL 419 far 0 65 0 - 6.6-21.7 HE22 GLN 59 - HB VAL 419 far 0 90 0 - 7.6-17.3 QD PHE 92 - HB VAL 419 far 0 83 0 - 9.3-13.1 Violated in 6 structures by 0.11 A. Peak 3967 from c13no.peaks (7.90, 2.27, 32.13 ppm; 3.63 A increased from 3.41 A): 1 out of 1 assignment used, quality = 1.00: H VAL 119 + HB VAL 119 OK 100 100 100 100 2.3-3.6 3.9=82, 1312/2.1=81...(8) Violated in 0 structures by 0.00 A. Peak 3968 from c13no.peaks (8.40, 2.27, 32.13 ppm; 4.25 A increased from 3.78 A): 1 out of 3 assignments used, quality = 0.94: H ASP 120 + HB VAL 119 OK 94 95 100 100 2.2-4.2 4.4=89, 3981/2.1=80...(8) H ALA 55 - HB VAL 419 far 0 100 0 - 6.5-18.0 H ALA 55 - HB VAL 119 far 0 100 0 - 9.1-12.4 Violated in 0 structures by 0.00 A. Peak 3969 from c13no.peaks (7.91, 1.09, 24.72 ppm; 3.01 A): 1 out of 4 assignments used, quality = 0.98: H VAL 119 + QG1 VAL 119 OK 98 99 100 100 1.4-2.4 1312=96, 3.0/3958=46...(13) H GLN 91 - QG1 VAL 119 far 0 99 0 - 8.2-10.4 H GLY 128 - QG1 VAL 119 far 0 60 0 - 8.5-17.8 H GLN 91 - QG1 VAL 419 far 0 99 0 - 9.9-16.6 Violated in 0 structures by 0.00 A. Peak 3970 from c13no.peaks (8.40, 1.09, 24.72 ppm; 3.94 A): 1 out of 4 assignments used, quality = 0.95: H ASP 120 + QG1 VAL 119 OK 95 95 100 100 1.9-4.1 807=94, 806/2.1=72...(11) H ALA 55 - QG1 VAL 419 far 0 100 0 - 7.3-14.9 H ALA 55 - QG1 VAL 119 far 0 100 0 - 8.5-10.9 H ASP 120 - QG1 VAL 419 far 0 95 0 - 9.5-14.5 Violated in 3 structures by 0.01 A. Peak 3972 from c13no.peaks (6.91, 1.09, 24.72 ppm; 3.78 A increased from 3.55 A): 2 out of 11 assignments used, quality = 0.94: HZ PHE 92 + QG1 VAL 119 OK 90 92 98 100 2.3-4.0 174=92, 2.2/163=73...(15) QD PHE 92 + QG1 VAL 119 OK 38 97 40 99 3.2-4.9 2.2/163=73, 148/3951=50...(12) HE22 GLN 59 - QG1 VAL 119 poor 20 99 28 72 2.5-7.2 627/1312=41, 3976/2.1=17...(7) H LEU 96 - QG1 VAL 119 poor 17 63 28 - 3.3-6.9 H LEU 96 - QG1 VAL 419 far 0 63 0 - 4.6-14.0 HE22 GLN 107 - QG1 VAL 119 far 0 99 0 - 4.8-6.8 HE22 GLN 59 - QG1 VAL 419 far 0 99 0 - 6.2-14.7 QD PHE 92 - QG1 VAL 419 far 0 97 0 - 7.7-11.0 HZ PHE 92 - QG1 VAL 419 far 0 92 0 - 8.7-11.2 H PHE 50 - QG1 VAL 419 far 0 96 0 - 9.3-17.1 H PHE 50 - QG1 VAL 119 far 0 96 0 - 9.6-13.1 Violated in 2 structures by 0.02 A. Peak 3973 from c13no.peaks (7.05, 1.09, 24.72 ppm; 3.61 A): 1 out of 4 assignments used, quality = 0.99: QE PHE 92 + QG1 VAL 119 OK 99 99 100 100 1.8-3.1 163=99, 2.2/174=64...(17) HD2 HIS 51 - QG1 VAL 419 far 0 85 0 - 4.8-13.9 HD2 HIS 51 - QG1 VAL 119 far 0 85 0 - 6.8-11.1 QE PHE 92 - QG1 VAL 419 far 0 99 0 - 7.8-10.1 Violated in 0 structures by 0.00 A. Peak 3974 from c13no.peaks (6.55, 0.98, 21.81 ppm; 4.11 A): 1 out of 2 assignments used, quality = 0.93: QE TYR 52 + QG2 VAL 119 OK 93 96 98 100 1.6-3.9 238=94, 2.2/250=77...(16) QE TYR 52 - QG2 VAL 419 far 14 96 15 - 3.0-7.6 Violated in 0 structures by 0.00 A. Peak 3975 from c13no.peaks (6.55, 1.09, 24.72 ppm; 5.13 A): 1 out of 2 assignments used, quality = 0.96: QE TYR 52 + QG1 VAL 119 OK 96 96 100 100 2.3-5.2 3974/2.1=94, 240/3949=83...(12) QE TYR 52 - QG1 VAL 419 far 7 96 8 - 5.2-9.3 Violated in 1 structures by 0.01 A. Peak 3976 from c13no.peaks (6.91, 0.98, 21.81 ppm; 4.47 A increased from 3.97 A): 3 out of 10 assignments used, quality = 0.97: HZ PHE 92 + QG2 VAL 119 OK 92 92 100 100 2.3-4.6 181=89, 174/2.1=82...(16) HE22 GLN 59 + QG2 VAL 119 OK 55 99 63 89 1.9-7.1 627/3979=49, 164/841=31...(9) QD PHE 92 + QG2 VAL 119 OK 22 97 23 100 4.1-6.8 2.2/3977=60, ~163=60...(13) H LEU 96 - QG2 VAL 119 poor 16 63 25 - 4.1-7.7 H LEU 96 - QG2 VAL 419 far 6 63 10 - 3.6-12.9 HE22 GLN 59 - QG2 VAL 419 far 0 99 0 - 5.9-13.0 HE22 GLN 107 - QG2 VAL 119 far 0 99 0 - 6.4-8.1 QD PHE 92 - QG2 VAL 419 far 0 97 0 - 7.4-10.9 HZ PHE 92 - QG2 VAL 419 far 0 92 0 - 8.0-10.3 H PHE 50 - QG2 VAL 419 far 0 96 0 - 9.6-15.4 Violated in 1 structures by 0.00 A. Peak 3977 from c13no.peaks (7.05, 0.98, 21.81 ppm; 5.06 A increased from 4.50 A): 1 out of 6 assignments used, quality = 1.00: QE PHE 92 + QG2 VAL 119 OK 100 100 100 100 2.0-5.1 163/2.1=99, 2.2/181=85...(18) HD2 HIS 51 - QG2 VAL 419 far 2 97 3 - 4.7-13.5 HD2 HIS 51 - QG2 VAL 119 far 0 97 0 - 6.8-11.2 QD PHE 50 - QG2 VAL 419 far 0 76 0 - 6.8-11.1 QE PHE 92 - QG2 VAL 419 far 0 100 0 - 7.0-9.8 QD PHE 50 - QG2 VAL 119 far 0 76 0 - 7.9-10.2 Violated in 1 structures by 0.00 A. Peak 3978 from c13no.peaks (7.65, 0.98, 21.81 ppm; 5.02 A): 1 out of 5 assignments used, quality = 0.99: H LEU 122 + QG2 VAL 119 OK 99 100 100 100 3.7-4.8 616/3.2=85, 594/806=66...(7) HE21 GLN 64 - QG2 VAL 419 far 15 100 15 - 4.2-15.9 HE21 GLN 101 - QG2 VAL 419 poor 14 60 23 - 3.8-14.8 HE21 GLN 101 - QG2 VAL 119 far 2 60 3 - 5.3-8.4 HE21 GLN 64 - QG2 VAL 119 far 0 100 0 - 9.1-11.4 Violated in 0 structures by 0.00 A. Peak 3979 from c13no.peaks (7.90, 0.98, 21.81 ppm; 3.90 A increased from 3.67 A): 1 out of 4 assignments used, quality = 1.00: H VAL 119 + QG2 VAL 119 OK 100 100 100 100 1.8-3.8 4.0=94, 1312/2.1=89...(14) H VAL 119 - QG2 VAL 419 far 0 100 0 - 9.2-13.3 H GLN 91 - QG2 VAL 419 far 0 89 0 - 9.4-16.3 H GLN 91 - QG2 VAL 119 far 0 89 0 - 9.6-12.1 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 4 assignments used, quality = 0.95: H ASP 120 + QG2 VAL 119 OK 95 95 100 100 1.4-3.4 806=95, 3970/2.1=69...(13) H ALA 55 - QG2 VAL 419 far 0 100 0 - 5.8-13.7 H ALA 55 - QG2 VAL 119 far 0 100 0 - 6.9-9.8 H ASP 120 - QG2 VAL 419 far 0 95 0 - 7.7-12.3 Violated in 0 structures by 0.00 A. Peak 3982 from c13no.peaks (7.65, 3.98, 46.40 ppm; 4.29 A): 1 out of 6 assignments used, quality = 1.00: H LEU 122 + QA GLY 121 OK 100 100 100 100 2.7-2.9 2.5=100 HE21 GLN 59 - QA GLY 121 far 0 57 0 - 5.3-10.9 HE21 GLN 64 - QA GLY 421 far 0 100 0 - 5.8-23.0 HE21 GLN 101 - QA GLY 421 far 0 65 0 - 6.4-21.6 HE21 GLN 101 - QA GLY 106 far 0 39 0 - 8.8-12.3 H LEU 122 - QA GLY 106 far 0 70 0 - 9.1-11.7 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 5 assignments used, quality = 0.99: H GLY 121 + QA GLY 121 OK 99 99 100 100 2.2-2.3 2.5=100 H VAL 104 - QA GLY 106 far 0 69 0 - 5.4-6.1 H VAL 104 - QA GLY 121 far 0 99 0 - 6.6-9.7 H ALA 115 - QA GLY 106 far 0 43 0 - 9.5-11.4 H ALA 115 - QA GLY 121 far 0 71 0 - 9.5-11.1 Violated in 0 structures by 0.00 A. Peak 3984 from c13no.peaks (7.65, 4.31, 56.18 ppm; 3.71 A): 1 out of 3 assignments used, quality = 1.00: H LEU 122 + HA LEU 122 OK 100 100 100 100 2.8-2.9 2.9=100 HE21 GLN 59 - HA LEU 122 far 0 57 0 - 8.6-14.7 HE21 GLN 64 - HA LEU 422 far 0 100 0 - 10.0-27.2 Violated in 0 structures by 0.00 A. Peak 3985 from c13no.peaks (7.79, 4.31, 56.18 ppm; 3.77 A increased from 3.55 A): 1 out of 1 assignment used, quality = 0.98: H ARG 123 + HA LEU 122 OK 98 98 100 100 3.2-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 3986 from c13no.peaks (7.66, 1.85, 42.42 ppm; 3.62 A): 1 out of 2 assignments used, quality = 0.97: H LEU 122 + HB2 LEU 122 OK 97 97 100 100 2.2-2.5 1326=86, 1327/1.8=66...(19) HE21 GLN 64 - HB2 LEU 422 far 0 100 0 - 8.9-24.5 Violated in 0 structures by 0.00 A. Peak 3987 from c13no.peaks (7.64, 1.57, 42.42 ppm; 4.00 A): 1 out of 4 assignments used, quality = 0.99: H LEU 122 + HB3 LEU 122 OK 99 100 100 99 3.5-3.6 4.0=99 HE21 GLN 59 - HB3 LEU 122 far 0 78 0 - 8.7-14.4 H GLY 57 - HB3 LEU 422 far 0 73 0 - 9.0-23.9 HE21 GLN 101 - HB3 LEU 122 far 0 85 0 - 9.3-12.7 Violated in 0 structures by 0.00 A. Peak 3988 from c13no.peaks (7.65, 1.93, 26.66 ppm; 3.82 A): 1 out of 6 assignments used, quality = 1.00: H LEU 122 + HG LEU 122 OK 100 100 100 100 2.4-3.2 1324=99, 1326/3.0=74...(16) HE21 GLN 59 - HG LEU 122 far 0 57 0 - 6.4-13.5 HE21 GLN 101 - HG LEU 422 far 0 65 0 - 8.6-24.2 HE21 GLN 101 - HG LEU 122 far 0 65 0 - 8.6-14.3 HE21 GLN 59 - HG LEU 422 far 0 57 0 - 8.8-23.8 HE21 GLN 64 - HG LEU 422 far 0 100 0 - 8.9-26.1 Violated in 0 structures by 0.00 A. Peak 3989 from c13no.peaks (7.83, 1.93, 26.66 ppm; 4.72 A increased from 4.20 A): 1 out of 3 assignments used, quality = 0.60: H ARG 123 + HG LEU 122 OK 60 60 100 100 1.7-4.7 3992/2.1=80, 593/1324=79...(15) H LEU 118 - HG LEU 122 far 0 100 0 - 5.5-8.2 H GLU 114 - HG LEU 422 far 0 100 0 - 8.2-24.4 Violated in 1 structures by 0.00 A. Peak 3990 from c13no.peaks (7.93, 1.93, 26.66 ppm; 4.65 A): 0 out of 2 assignments used, quality = 0.00: H GLY 128 - HG LEU 122 far 0 99 0 - 7.4-16.2 H ALA 115 - HG LEU 122 far 0 95 0 - 9.9-12.4 Violated in 20 structures by 5.63 A. Peak 3991 from c13no.peaks (7.65, 0.87, 23.10 ppm; 4.37 A increased from 3.89 A): 1 out of 10 assignments used, quality = 1.00: H LEU 122 + QD2 LEU 122 OK 100 100 100 100 3.8-4.3 1324/2.1=96, 3995/2.1=87...(16) HE21 GLN 59 - QD2 LEU 422 far 0 57 0 - 7.2-21.4 H PHE 47 - QD2 LEU 386 far 0 78 0 - 7.2-23.8 HE21 GLN 59 - QD2 LEU 122 far 0 57 0 - 7.3-13.2 HE21 GLN 101 - QD2 LEU 122 far 0 65 0 - 7.9-11.7 HE21 GLN 101 - QD2 LEU 386 far 0 44 0 - 8.4-26.3 H PHE 47 - QD2 LEU 86 far 0 78 0 - 8.5-12.2 HE21 GLN 101 - QD2 LEU 422 far 0 65 0 - 9.0-20.4 H LEU 122 - QD2 LEU 422 far 0 100 0 - 9.1-21.8 HE21 GLN 64 - QD2 LEU 422 far 0 100 0 - 9.4-23.1 Violated in 1 structures by 0.00 A. Peak 3992 from c13no.peaks (7.83, 0.87, 23.10 ppm; 4.47 A increased from 4.21 A): 1 out of 10 assignments used, quality = 0.60: H ARG 123 + QD2 LEU 122 OK 60 60 100 100 2.5-4.8 5.0=72, 3989/2.1=68...(17) H GLN 82 - QD2 LEU 86 far 8 65 13 - 4.5-8.6 H GLN 82 - QD2 LEU 386 far 2 65 3 - 4.4-23.3 H GLU 114 - QD2 LEU 422 far 0 100 0 - 6.0-21.9 H LEU 118 - QD2 LEU 122 far 0 100 0 - 6.2-8.7 H ALA 43 - QD2 LEU 86 far 0 48 0 - 8.6-12.4 H LEU 118 - QD2 LEU 422 far 0 100 0 - 8.7-21.4 H ALA 43 - QD2 LEU 386 far 0 48 0 - 9.2-26.0 H ARG 123 - QD2 LEU 422 far 0 60 0 - 9.7-21.2 H GLU 114 - QD2 LEU 386 far 0 77 0 - 9.9-21.6 Violated in 1 structures by 0.02 A. Peak 3994 from c13no.peaks (7.36, 0.87, 26.66 ppm; 4.60 A): 2 out of 2 assignments used, quality = 0.93: H ARG 103 + QD1 LEU 122 OK 88 99 95 94 2.8-5.4 3560/4007=52...(13) H ILE 100 + QD1 LEU 122 OK 41 100 50 83 3.7-6.7 3.0/4005=74, ~423=8...(8) Violated in 1 structures by 0.01 A. Peak 3995 from c13no.peaks (7.66, 0.87, 26.66 ppm; 3.58 A increased from 3.37 A): 1 out of 2 assignments used, quality = 0.97: H LEU 122 + QD1 LEU 122 OK 97 97 100 100 2.0-3.6 1324/2.1=77...(19) HE21 GLN 64 - QD1 LEU 422 far 0 100 0 - 8.2-20.7 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 3 assignments used, quality = 0.00: H GLY 128 - QD1 LEU 122 far 0 99 0 - 5.4-14.2 H ALA 115 - QD1 LEU 122 far 0 95 0 - 7.3-9.9 H ALA 115 - QD1 LEU 422 far 0 95 0 - 8.8-19.2 Violated in 20 structures by 3.88 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 SER 79 - QD2 LEU 86 far 0 100 0 - 5.7-9.9 H SER 79 - QD2 LEU 386 far 0 100 0 - 6.2-25.1 H LEU 68 - QD2 LEU 86 far 0 60 0 - 8.8-11.2 H LEU 68 - QD2 LEU 386 far 0 60 0 - 9.6-21.4 Violated in 20 structures by 2.42 A. Peak 3998 from c13no.peaks (1.58, 1.85, 42.42 ppm; 2.81 A): 1 out of 3 assignments used, quality = 0.99: HB3 LEU 122 + HB2 LEU 122 OK 99 99 100 100 1.8-1.8 1.8=100 HG12 ILE 100 - HB2 LEU 122 far 0 100 0 - 3.7-7.6 QB ALA 63 - HB2 LEU 422 far 0 65 0 - 8.6-20.2 Violated in 0 structures by 0.00 A. Peak 3999 from c13no.peaks (1.85, 1.57, 42.42 ppm; 2.78 A): 2 out of 3 assignments used, quality = 1.00: HB2 LEU 122 + HB3 LEU 122 OK 99 99 100 100 1.8-1.8 1.8=100 HG2 ARG 103 + HB3 LEU 122 OK 26 81 58 56 1.9-4.8 ~4008=11, ~4007=11...(12) HG LEU 96 - HB3 LEU 122 far 0 83 0 - 6.6-11.1 Violated in 0 structures by 0.00 A. Peak 4000 from c13no.peaks (1.94, 1.57, 42.42 ppm; 3.43 A): 2 out of 7 assignments used, quality = 0.99: HG LEU 122 + HB3 LEU 122 OK 98 98 100 100 2.7-3.0 3.0=100 HB3 ARG 103 + HB3 LEU 122 OK 29 65 58 76 2.0-6.1 4015/3.1=15, ~4008=14...(16) HB3 GLU 125 - HB3 LEU 122 far 12 99 13 - 3.1-9.1 HB VAL 104 - HB3 LEU 122 far 0 78 0 - 5.2-9.3 HB3 GLU 113 - HB3 LEU 422 far 0 71 0 - 7.2-25.5 HG LEU 118 - HB3 LEU 122 far 0 98 0 - 7.7-10.2 HB3 GLN 101 - HB3 LEU 122 far 0 99 0 - 8.8-11.0 Violated in 0 structures by 0.00 A. Peak 4001 from c13no.peaks (1.58, 4.31, 56.18 ppm; 3.14 A): 1 out of 3 assignments used, quality = 0.99: HB3 LEU 122 + HA LEU 122 OK 99 99 100 100 2.3-2.6 3.0=100 HG12 ILE 100 - HA LEU 122 far 0 100 0 - 5.8-9.8 QB ALA 63 - HA LEU 422 far 0 65 0 - 9.9-22.2 Violated in 0 structures by 0.00 A. Peak 4002 from c13no.peaks (3.49, 1.93, 26.66 ppm; 4.40 A increased from 4.14 A): 1 out of 1 assignment used, quality = 1.00: HA VAL 119 + HG LEU 122 OK 100 100 100 100 2.2-4.4 4006/2.1=92, 616/1324=73...(10) Violated in 1 structures by 0.01 A. Peak 4003 from c13no.peaks (3.95, 1.93, 26.66 ppm; 5.23 A increased from 4.40 A): 1 out of 7 assignments used, quality = 0.76: QA GLY 121 + HG LEU 122 OK 76 78 98 100 3.7-5.2 3607=99, 2.5/1324=99...(17) QA GLY 127 - HG LEU 122 far 0 95 0 - 6.3-14.1 QA GLY 106 - HG LEU 122 far 0 100 0 - 7.1-11.3 HA ALA 115 - HG LEU 122 far 0 87 0 - 7.5-10.6 HA GLN 105 - HG LEU 122 far 0 85 0 - 8.7-12.2 QA GLY 121 - HG LEU 422 far 0 78 0 - 9.0-22.9 HA GLN 59 - HG LEU 122 far 0 100 0 - 9.9-15.0 Violated in 3 structures by 0.04 A. Peak 4004 from c13no.peaks (4.19, 1.93, 26.66 ppm; 4.46 A): 1 out of 5 assignments used, quality = 0.37: HA LEU 118 + HG LEU 122 OK 37 100 40 94 3.4-7.4 3.0/4017=68, 619/1318=49...(5) HA ARG 103 - HG LEU 122 far 0 96 0 - 5.3-8.3 HA2 GLY 57 - HG LEU 122 far 0 93 0 - 7.2-14.4 HA2 GLY 57 - HG LEU 422 far 0 93 0 - 7.7-22.8 HA GLU 60 - HG LEU 422 far 0 60 0 - 8.5-24.4 Violated in 12 structures by 1.16 A. Peak 4005 from c13no.peaks (4.00, 0.87, 26.66 ppm; 4.04 A increased from 3.81 A): 1 out of 8 assignments used, quality = 0.73: HA ILE 100 + QD1 LEU 122 OK 73 96 98 78 1.5-4.3 425=19, 3548/3555=17...(13) QA GLY 121 - QD1 LEU 122 poor 18 78 23 - 2.8-5.5 HA GLN 105 - QD1 LEU 122 far 0 71 0 - 5.7-9.4 QA GLY 121 - QD1 LEU 422 far 0 78 0 - 8.0-18.5 HA PRO 112 - QD1 LEU 122 far 0 85 0 - 8.3-10.8 HB3 SER 111 - QD1 LEU 422 far 0 100 0 - 8.6-21.7 HA PRO 112 - QD1 LEU 422 far 0 85 0 - 9.4-17.4 HA PHE 92 - QD1 LEU 122 far 0 99 0 - 9.6-12.9 Violated in 2 structures by 0.03 A. Peak 4006 from c13no.peaks (3.49, 0.87, 26.66 ppm; 3.40 A): 1 out of 1 assignment used, quality = 0.89: HA VAL 119 + QD1 LEU 122 OK 89 100 98 91 1.6-2.6 4002/2.1=43, 616/3995=39...(9) Violated in 1 structures by 0.05 A. Peak 4007 from c13no.peaks (3.24, 0.87, 26.66 ppm; 4.21 A increased from 3.96 A): 1 out of 4 assignments used, quality = 0.99: QD ARG 103 + QD1 LEU 122 OK 99 100 100 99 1.8-4.0 4008/2.1=74, 3546=34...(22) HD3 PRO 97 - QD1 LEU 122 far 5 100 5 - 4.3-8.7 QD ARG 124 - QD1 LEU 122 far 0 87 0 - 6.0-9.1 HD3 PRO 97 - QD1 LEU 422 far 0 100 0 - 9.5-16.0 Violated in 5 structures by 0.03 A. Peak 4008 from c13no.peaks (3.25, 0.87, 23.10 ppm; 4.06 A increased from 3.61 A): 1 out of 13 assignments used, quality = 0.97: QD ARG 103 + QD2 LEU 122 OK 97 100 100 97 1.9-4.0 4007/2.1=67, 3546=31...(19) QD ARG 124 - QD2 LEU 122 far 7 71 10 - 3.8-7.5 HA LEU 73 - QD2 LEU 86 far 5 72 8 - 4.3-7.2 QD ARG 46 - QD2 LEU 386 far 2 75 3 - 4.3-24.6 HD3 PRO 97 - QD2 LEU 122 far 0 97 0 - 5.3-10.6 HD2 ARG 70 - QD2 LEU 86 far 0 62 0 - 7.0-11.6 HB2 PHE 47 - QD2 LEU 86 far 0 44 0 - 7.2-11.1 HD2 ARG 70 - QD2 LEU 386 far 0 62 0 - 7.4-22.8 QD ARG 124 - QD2 LEU 422 far 0 71 0 - 8.7-21.4 HB2 PHE 47 - QD2 LEU 386 far 0 44 0 - 8.8-21.6 HB2 PHE 50 - QD2 LEU 86 far 0 69 0 - 9.4-13.9 HD2 ARG 108 - QD2 LEU 122 far 0 71 0 - 9.7-15.1 HB2 PHE 50 - QD2 LEU 386 far 0 69 0 - 10.0-22.0 Violated in 1 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 1.9-2.3 3.1=100 HG12 ILE 100 - QD2 LEU 122 lone 5 100 28 18 2.4-8.1 4013/2.1=8, 3.9/425=5...(5) QG ARG 66 - QD2 LEU 386 far 0 66 0 - 6.3-16.6 QG ARG 74 - QD2 LEU 86 far 0 73 0 - 7.5-10.8 QG ARG 66 - QD2 LEU 86 far 0 66 0 - 8.2-10.5 QB ALA 63 - QD2 LEU 386 far 0 44 0 - 8.8-15.7 QB ALA 63 - QD2 LEU 422 far 0 65 0 - 8.8-19.1 QG ARG 74 - QD2 LEU 386 far 0 73 0 - 9.2-24.2 Violated in 0 structures by 0.00 A. Peak 4011 from c13no.peaks (1.94, 0.87, 23.10 ppm; 2.67 A): 2 out of 23 assignments used, quality = 1.00: HG LEU 122 + QD2 LEU 122 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 ARG 103 + QD2 LEU 122 OK 25 83 40 75 1.7-4.6 3.4/4008=22, 4015/2.1=14...(17) HB3 GLU 125 - QD2 LEU 122 far 12 100 13 - 2.3-6.4 HB3 GLU 113 - QD2 LEU 422 far 0 87 0 - 3.8-22.6 HB3 GLU 81 - QD2 LEU 386 far 0 78 0 - 4.0-24.0 QB ARG 46 - QD2 LEU 386 far 0 71 0 - 4.3-22.4 HB VAL 104 - QD2 LEU 122 far 0 60 0 - 4.4-7.9 HG LEU 118 - QD2 LEU 122 far 0 100 0 - 5.9-9.1 HB3 GLN 101 - QD2 LEU 122 far 0 93 0 - 6.5-9.0 HB3 GLU 81 - QD2 LEU 86 far 0 78 0 - 6.8-10.8 HB2 ARG 74 - QD2 LEU 86 far 0 66 0 - 7.7-10.6 HB2 LEU 65 - QD2 LEU 86 far 0 73 0 - 7.7-10.7 HB3 PRO 112 - QD2 LEU 86 far 0 42 0 - 8.0-11.5 HB3 GLU 113 - QD2 LEU 386 far 0 62 0 - 8.1-20.2 HB3 GLN 101 - QD2 LEU 386 far 0 68 0 - 8.2-26.6 HB2 LEU 93 - QD2 LEU 122 far 0 99 0 - 8.4-13.0 HB2 LEU 93 - QD2 LEU 386 far 0 76 0 - 8.8-22.3 HB2 LEU 93 - QD2 LEU 86 far 0 76 0 - 9.1-13.2 QB ARG 46 - QD2 LEU 86 far 0 71 0 - 9.6-12.9 HB3 GLN 101 - QD2 LEU 422 far 0 93 0 - 9.7-21.6 HG LEU 118 - QD2 LEU 422 far 0 100 0 - 9.8-21.9 HB3 PRO 112 - QD2 LEU 422 far 0 63 0 - 9.8-19.1 HB3 GLU 113 - QD2 LEU 86 far 0 62 0 - 9.8-15.1 Violated in 0 structures by 0.00 A. Peak 4012 from c13no.peaks (1.86, 0.87, 23.10 ppm; 3.18 A increased from 2.82 A): 2 out of 13 assignments used, quality = 0.98: HB2 LEU 122 + QD2 LEU 122 OK 96 96 100 100 3.0-3.2 3.1=100 HG2 ARG 103 + QD2 LEU 122 OK 43 65 75 88 1.6-4.5 2.5/4008=40, ~4007=22...(17) HB2 LYS 80 - QD2 LEU 386 far 2 69 3 - 3.7-22.0 QB ARG 66 - QD2 LEU 386 far 0 78 0 - 5.6-16.2 HG LEU 96 - QD2 LEU 122 far 0 93 0 - 6.1-10.3 QB ARG 66 - QD2 LEU 86 far 0 78 0 - 6.5-9.3 HG2 GLN 91 - QD2 LEU 86 far 0 54 0 - 6.8-10.7 HB2 LYS 80 - QD2 LEU 86 far 0 69 0 - 6.9-10.7 HB3 PRO 109 - QD2 LEU 122 far 0 68 0 - 8.9-12.6 HB3 PRO 109 - QD2 LEU 422 far 0 68 0 - 9.0-23.4 HG LEU 96 - QD2 LEU 386 far 0 68 0 - 9.9-22.2 HB3 PRO 109 - QD2 LEU 86 far 0 46 0 - 9.9-13.7 HG2 GLN 91 - QD2 LEU 386 far 0 54 0 - 10.0-21.5 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 7 assignments used, quality = 1.00: HB3 LEU 122 + QD1 LEU 122 OK 100 100 100 100 2.5-2.8 3.1=88, 1.8/4014=78...(17) HG12 ILE 100 - QD1 LEU 122 poor 14 99 35 40 1.7-6.7 3.9/4005=25, 3945/4006=8...(6) HB2 LEU 96 - QD1 LEU 122 far 0 71 0 - 4.5-8.5 QB ALA 63 - QD1 LEU 422 far 0 83 0 - 7.0-17.1 HG12 ILE 100 - QD1 LEU 422 far 0 99 0 - 9.6-17.9 QB ALA 63 - QD1 LEU 122 far 0 83 0 - 9.6-14.5 HB2 LEU 96 - QD1 LEU 422 far 0 71 0 - 9.7-17.1 Violated in 2 structures by 0.01 A. Peak 4014 from c13no.peaks (1.87, 0.87, 26.66 ppm; 2.60 A): 1 out of 5 assignments used, quality = 0.81: HB2 LEU 122 + QD1 LEU 122 OK 81 85 100 95 1.9-2.2 3.1=58, 1.8/4013=46...(17) HG LEU 96 - QD1 LEU 122 far 0 99 0 - 4.1-8.2 QB ALA 61 - QD1 LEU 122 far 0 68 0 - 7.0-10.3 HB3 PRO 109 - QD1 LEU 122 far 0 85 0 - 7.0-10.6 QB ALA 61 - QD1 LEU 422 far 0 68 0 - 7.6-14.0 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 10 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 27 65 60 69 1.8-4.2 3.4/4007=16, 1.8/3543=11...(19) HB VAL 104 - QD1 LEU 122 poor 18 78 23 - 2.3-7.2 HB3 GLU 113 - QD1 LEU 422 far 0 71 0 - 3.9-20.3 HG LEU 118 - QD1 LEU 122 far 0 98 0 - 4.0-7.0 HB3 GLU 125 - QD1 LEU 122 far 0 99 0 - 4.4-8.8 HB3 GLN 101 - QD1 LEU 122 far 0 99 0 - 5.6-8.2 HB2 LEU 93 - QD1 LEU 122 far 0 95 0 - 6.1-11.3 HB3 GLU 81 - QD1 LEU 422 far 0 100 0 - 9.2-24.3 HB3 GLN 101 - QD1 LEU 422 far 0 99 0 - 9.5-20.5 Violated in 0 structures by 0.00 A. Peak 4016 from c13no.peaks (1.57, 1.93, 26.66 ppm; 3.52 A): 1 out of 4 assignments used, quality = 1.00: HB3 LEU 122 + HG LEU 122 OK 100 100 100 100 2.7-3.0 3.0=100 HG12 ILE 100 - HG LEU 122 poor 6 99 28 24 3.0-9.6 3945/4002=10...(4) HB2 LEU 96 - HG LEU 122 far 0 71 0 - 5.8-12.4 QB ALA 63 - HG LEU 422 far 0 83 0 - 8.6-21.3 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 4 assignments used, quality = 0.00: HB3 LEU 118 - HG LEU 122 poor 19 76 35 73 3.0-7.7 3.0/4004=56, 540=17...(4) QB ALA 55 - HG LEU 422 far 2 97 3 - 4.4-21.8 QB ALA 102 - HG LEU 122 far 0 100 0 - 5.4-9.0 QB ALA 102 - HG LEU 422 far 0 100 0 - 8.0-23.4 Violated in 12 structures by 1.10 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 - 3.1-7.6 QQG VAL 104 - HG LEU 122 far 0 100 0 - 3.3-6.0 QD1 ILE 100 - HG LEU 422 far 0 97 0 - 8.4-16.3 Violated in 0 structures by 0.00 A. Peak 4019 from c13no.peaks (0.86, 1.57, 42.42 ppm; 3.16 A): 2 out of 4 assignments used, quality = 1.00: QD2 LEU 122 + HB3 LEU 122 OK 100 100 100 100 1.9-2.3 3.1=100 QD1 LEU 122 + HB3 LEU 122 OK 99 99 100 100 2.5-2.8 3.1=100 QD1 ILE 100 - HB3 LEU 122 far 4 89 5 - 3.4-6.7 QQG VAL 104 - HB3 LEU 122 far 0 98 0 - 4.1-6.1 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): 4 out of 7 assignments used, quality = 1.00: QD1 LEU 122 + HA ARG 123 OK 99 99 100 100 2.2-5.8 ~4039=79, ~3992=61...(16) QD2 LEU 122 + HA ARG 123 OK 99 99 100 100 2.0-5.9 4039/2.5=90, 3992/2.9=85...(15) QD1 ILE 100 + HA ARG 123 OK 98 100 100 98 2.3-5.7 3484=88, 2729/1235=76...(7) QG2 ILE 100 + HA ARG 123 OK 34 71 70 68 2.6-6.4 3.0/3484=62, ~1302=6...(4) QQG VAL 104 - HA ARG 123 far 10 100 10 - 5.5-8.2 QD1 ILE 100 - HA ARG 423 far 0 100 0 - 8.6-13.8 QQG VAL 104 - HA ARG 423 far 0 100 0 - 10.0-16.7 Violated in 0 structures by 0.00 A. Peak 4022 from c13no.peaks (1.75, 3.32, 44.13 ppm; 2.92 A): 1 out of 6 assignments used, quality = 1.00: HG3 ARG 123 + QD ARG 123 OK 100 100 100 100 2.1-2.4 2.5=100 HG3 ARG 103 - QD ARG 123 far 0 98 0 - 5.3-9.9 HB2 LEU 62 - QD ARG 423 far 0 100 0 - 8.5-15.9 HG3 ARG 123 - QD ARG 423 far 0 100 0 - 8.9-14.8 HB2 LEU 62 - QD ARG 123 far 0 100 0 - 9.1-13.4 HG3 ARG 103 - QD ARG 423 far 0 98 0 - 9.2-19.3 Violated in 0 structures by 0.00 A. Peak 4023 from c13no.peaks (1.83, 3.32, 44.13 ppm; 2.86 A): 1 out of 10 assignments used, quality = 1.00: HG2 ARG 123 + QD ARG 123 OK 100 100 100 100 2.1-2.5 2.5=100 HB2 LEU 122 - QD ARG 123 far 0 78 0 - 4.2-6.8 HB ILE 100 - QD ARG 123 far 0 97 0 - 4.7-7.2 HG2 ARG 103 - QD ARG 123 far 0 99 0 - 4.9-9.3 HB3 ARG 124 - QD ARG 123 far 0 65 0 - 5.4-8.3 HB ILE 100 - QD ARG 423 far 0 97 0 - 6.0-14.8 HG3 PRO 112 - QD ARG 423 far 0 100 0 - 8.2-19.4 HG2 ARG 123 - QD ARG 423 far 0 100 0 - 8.3-15.4 HB3 ARG 124 - QD ARG 423 far 0 65 0 - 9.9-20.7 HG2 ARG 103 - QD ARG 423 far 0 99 0 - 9.9-18.9 Violated in 0 structures by 0.00 A. Peak 4024 from c13no.peaks (1.97, 3.32, 44.13 ppm; 3.00 A): 1 out of 12 assignments used, quality = 1.00: QB ARG 123 + QD ARG 123 OK 100 100 100 100 1.9-2.9 2.2=100 HB2 GLU 53 - QD ARG 423 far 0 100 0 - 4.5-17.4 HB3 PRO 98 - QD ARG 423 far 0 90 0 - 4.6-19.7 HB3 GLN 101 - QD ARG 423 far 0 78 0 - 5.2-19.1 HB2 ARG 103 - QD ARG 123 far 0 76 0 - 5.4-9.3 HB VAL 104 - QD ARG 123 far 0 99 0 - 6.1-10.9 HB2 GLU 53 - QD ARG 123 far 0 100 0 - 6.1-11.9 HB3 PRO 126 - QD ARG 123 far 0 98 0 - 6.8-13.7 QB ARG 123 - QD ARG 423 far 0 100 0 - 7.5-13.8 HB2 PRO 109 - QD ARG 423 far 0 87 0 - 8.9-20.6 HB3 GLN 101 - QD ARG 123 far 0 78 0 - 9.0-11.5 HB3 PRO 98 - QD ARG 123 far 0 90 0 - 10.0-13.2 Violated in 0 structures by 0.00 A. Peak 4025 from c13no.peaks (0.98, 3.32, 44.13 ppm; 4.07 A increased from 3.62 A): 1 out of 2 assignments used, quality = 0.97: QG2 VAL 119 + QD ARG 123 OK 97 99 100 98 2.4-4.3 1756=84, 1761/4027=51...(6) QG2 VAL 119 - QD ARG 423 far 0 99 0 - 7.5-11.4 Violated in 4 structures by 0.03 A. Peak 4026 from c13no.peaks (0.87, 3.32, 44.13 ppm; 4.20 A): 3 out of 8 assignments used, quality = 0.98: QD1 ILE 100 + QD ARG 123 OK 96 97 100 99 1.8-4.0 2729=97, 3485/4040=33...(9) QD2 LEU 122 + QD ARG 123 OK 42 100 50 84 1.9-7.4 4039/2.2=65...(6) QD1 LEU 122 + QD ARG 123 OK 31 100 40 78 2.1-6.7 ~4039=55, 5.0/612=35...(6) QD1 ILE 100 - QD ARG 423 far 2 97 3 - 4.5-10.2 QQG VAL 104 - QD ARG 123 far 0 100 0 - 5.1-7.3 QQG VAL 104 - QD ARG 423 far 0 100 0 - 6.7-13.4 QD2 LEU 122 - QD ARG 423 far 0 100 0 - 7.5-16.5 QD1 LEU 122 - QD ARG 423 far 0 100 0 - 7.6-15.0 Violated in 0 structures by 0.00 A. Peak 4027 from c13no.peaks (4.57, 3.32, 44.13 ppm; 3.62 A): 1 out of 4 assignments used, quality = 0.92: HA ASP 120 + QD ARG 123 OK 92 98 100 94 1.7-3.8 4031/2.2=44, 4035/2.5=43...(6) HA GLU 125 - QD ARG 123 far 0 89 0 - 4.8-10.4 HA ASP 120 - QD ARG 423 far 0 98 0 - 6.5-14.6 HA GLU 125 - QD ARG 423 far 0 89 0 - 9.5-22.1 Violated in 3 structures by 0.03 A. Peak 4028 from c13no.peaks (2.26, 3.32, 44.13 ppm; 4.05 A): 1 out of 10 assignments used, quality = 0.28: QG GLU 54 + QD ARG 123 OK 28 100 55 51 1.9-7.6 2190/4040=31, 3876/2729=28 HG2 PRO 58 - QD ARG 123 poor 18 100 35 52 3.6-6.5 1755/4025=29...(3) HB VAL 119 - QD ARG 123 far 17 99 18 - 3.4-6.0 QG GLU 54 - QD ARG 423 far 12 100 13 - 2.0-11.5 HG2 PRO 97 - QD ARG 123 far 4 81 5 - 4.5-7.7 HG2 PRO 97 - QD ARG 423 far 2 81 3 - 4.2-14.1 HG2 PRO 58 - QD ARG 423 far 0 100 0 - 6.8-12.6 HG3 GLU 114 - QD ARG 423 far 0 99 0 - 7.1-21.9 HB2 GLN 64 - QD ARG 423 far 0 83 0 - 8.4-20.7 HB VAL 119 - QD ARG 423 far 0 99 0 - 8.5-14.7 Violated in 13 structures by 0.92 A. Peak 4030 from c13no.peaks (3.32, 1.97, 30.87 ppm; 3.30 A): 1 out of 2 assignments used, quality = 1.00: QD ARG 123 + QB ARG 123 OK 100 100 100 100 1.9-2.9 2.2=100 QD ARG 123 - QB ARG 423 far 0 100 0 - 7.5-13.8 Violated in 0 structures by 0.00 A. Peak 4031 from c13no.peaks (4.56, 1.97, 30.87 ppm; 4.41 A increased from 4.15 A): 1 out of 4 assignments used, quality = 0.99: HA ASP 120 + QB ARG 123 OK 99 100 100 99 3.0-4.5 4027/2.2=79, 4035/2.5=70...(6) HA GLU 125 - QB ARG 123 far 2 60 3 - 4.6-8.0 HA ASP 120 - QB ARG 423 far 0 100 0 - 6.9-16.7 HA GLU 125 - QB ARG 423 far 0 60 0 - 9.1-23.7 Violated in 4 structures by 0.04 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 = 1.00: HA ASP 120 + HG3 ARG 123 OK 100 100 100 100 1.8-4.4 4027/2.5=87, 4035/1.8=84...(5) HA GLU 125 - HG3 ARG 103 far 2 72 3 - 5.0-12.3 HA GLU 125 - HG3 ARG 123 far 0 76 0 - 5.3-10.5 HA ASP 120 - HG3 ARG 423 far 0 100 0 - 6.9-17.2 HA ASP 120 - HG3 ARG 103 far 0 98 0 - 7.4-11.5 Violated in 2 structures by 0.01 A. Peak 4033 from c13no.peaks (4.33, 1.75, 27.63 ppm; 3.57 A): 1 out of 7 assignments used, quality = 1.00: HA ARG 123 + HG3 ARG 123 OK 100 100 100 100 2.2-3.4 1232=100, 4034/1.8=63...(12) HA LEU 122 - HG3 ARG 123 far 2 87 3 - 4.1-7.1 HA LEU 122 - HG3 ARG 103 far 2 83 3 - 4.1-7.2 HA ARG 123 - HG3 ARG 103 far 0 98 0 - 4.5-9.0 HA GLN 107 - HG3 ARG 103 far 0 98 0 - 6.0-11.0 HA ARG 108 - HG3 ARG 103 far 0 91 0 - 9.1-13.2 HA ALA 61 - HG3 ARG 423 far 0 96 0 - 9.8-20.7 Violated in 0 structures by 0.00 A. Peak 4034 from c13no.peaks (4.33, 1.82, 27.63 ppm; 3.91 A increased from 3.47 A): 1 out of 9 assignments used, quality = 1.00: HA ARG 123 + HG2 ARG 123 OK 100 100 100 100 2.1-3.9 4.0=96, 1232/1.8=89...(11) HA LEU 122 - HG2 ARG 103 poor 16 80 20 - 3.9-6.7 HA ARG 123 - HG2 ARG 103 far 12 96 13 - 3.5-8.2 HA LEU 122 - HG2 ARG 123 far 0 87 0 - 4.7-7.0 HA GLN 107 - HG2 ARG 103 far 0 97 0 - 7.5-11.1 HB2 SER 111 - HG LEU 86 far 0 71 0 - 7.8-13.1 HA PRO 75 - HG LEU 386 far 0 67 0 - 7.8-28.2 HA PRO 75 - HG LEU 86 far 0 67 0 - 9.0-12.4 HA ALA 61 - HG2 ARG 423 far 0 96 0 - 9.7-20.9 Violated in 2 structures by 0.01 A. Peak 4035 from c13no.peaks (4.56, 1.82, 27.63 ppm; 4.32 A): 1 out of 5 assignments used, quality = 0.99: HA ASP 120 + HG2 ARG 123 OK 99 100 100 99 1.9-4.3 4027/2.5=74, 4032/1.8=69...(5) HA GLU 125 - HG2 ARG 103 far 3 54 5 - 4.4-10.6 HA GLU 125 - HG2 ARG 123 far 2 60 3 - 3.6-10.6 HA ASP 120 - HG2 ARG 103 far 0 96 0 - 6.5-10.3 HA ASP 120 - HG2 ARG 423 far 0 100 0 - 8.5-18.4 Violated in 0 structures by 0.00 A. Peak 4036 from c13no.peaks (0.87, 1.75, 27.63 ppm; 4.10 A increased from 3.28 A): 7 out of 15 assignments used, quality = 1.00: QD1 LEU 122 + HG3 ARG 103 OK 91 97 95 99 1.8-4.7 4007/2.5=63, ~4008=41...(19) QD2 LEU 122 + HG3 ARG 103 OK 87 96 93 98 1.8-4.6 4008/2.5=66, ~4007=40...(17) QD1 ILE 100 + HG3 ARG 123 OK 69 100 85 82 2.8-5.1 2729/2.5=67, 3484/4.0=33...(4) QQG VAL 104 + HG3 ARG 103 OK 53 98 60 91 1.9-6.0 4.9/3544=40, ~3569=26...(10) QD2 LEU 122 + HG3 ARG 123 OK 44 99 50 89 2.6-7.8 4039/2.5=73, 5.0/4043=38...(5) QD1 LEU 122 + HG3 ARG 123 OK 33 99 43 78 2.0-7.0 ~4039=48, 5.0/4043=38...(5) QG2 ILE 100 + HG3 ARG 103 OK 26 67 45 88 3.1-5.7 3.2/3549=50, ~3548=38...(8) QG2 ILE 100 - HG3 ARG 123 poor 15 71 40 54 3.1-6.0 ~2729=32, ~4026=18...(7) QD1 ILE 100 - HG3 ARG 103 far 0 97 0 - 5.2-7.4 QQG VAL 104 - HG3 ARG 123 far 0 100 0 - 5.5-8.4 QD1 ILE 100 - HG3 ARG 423 far 0 100 0 - 7.0-12.5 QG2 ILE 100 - HG3 ARG 423 far 0 71 0 - 8.0-14.5 QQG VAL 104 - HG3 ARG 423 far 0 100 0 - 8.2-15.5 QD1 LEU 122 - HG3 ARG 423 far 0 99 0 - 9.5-17.7 QD2 LEU 122 - HG3 ARG 423 far 0 99 0 - 9.6-19.6 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 12 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 2 74 3 - 2.9-6.1 HB2 LEU 122 - HG3 ARG 123 far 0 78 0 - 3.6-6.0 HB3 ARG 124 - HG3 ARG 103 far 0 61 0 - 4.6-11.8 HB ILE 100 - HG3 ARG 103 far 0 93 0 - 4.9-7.4 HB ILE 100 - HG3 ARG 123 far 0 97 0 - 4.9-8.3 HG2 ARG 123 - HG3 ARG 103 far 0 98 0 - 5.3-10.4 HG2 ARG 103 - HG3 ARG 123 far 0 99 0 - 5.3-8.5 HB3 ARG 124 - HG3 ARG 123 far 0 65 0 - 5.7-8.2 HB ILE 100 - HG3 ARG 423 far 0 97 0 - 7.6-17.6 HG2 ARG 123 - HG3 ARG 423 far 0 100 0 - 9.4-18.7 Violated in 0 structures by 0.00 A. Peak 4038 from c13no.peaks (0.87, 1.82, 27.63 ppm; 3.07 A): 3 out of 17 assignments used, quality = 0.95: 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 61 97 73 88 1.8-4.3 4007/2.5=34...(16) QD2 LEU 122 + HG2 ARG 103 OK 60 97 75 82 1.6-4.5 4008/2.5=37, ~4007=21...(15) QQG VAL 104 - HG2 ARG 103 far 17 96 18 - 1.9-5.9 QD1 ILE 100 - HG2 ARG 123 poor 14 97 25 57 1.9-5.4 2729/2.5=36, 3484/4.0=16...(6) QD2 LEU 122 - HG2 ARG 123 far 10 100 10 - 2.2-7.0 QD1 LEU 122 - HG2 ARG 123 far 10 100 10 - 3.4-6.8 QD1 ILE 100 - HG2 ARG 103 far 0 91 0 - 5.2-6.7 QQG VAL 104 - HG2 ARG 123 far 0 100 0 - 5.3-8.5 QD1 ILE 100 - HG2 ARG 423 far 0 97 0 - 6.1-12.2 QG2 VAL 77 - HG LEU 86 far 0 75 0 - 8.5-11.4 QQG VAL 104 - HG2 ARG 423 far 0 100 0 - 8.6-16.5 QD2 LEU 86 - HG LEU 386 far 0 67 0 - 9.3-21.2 QD1 LEU 122 - HG2 ARG 423 far 0 100 0 - 9.4-18.0 QD2 LEU 122 - HG2 ARG 423 far 0 100 0 - 9.6-19.6 QG2 VAL 77 - HG LEU 386 far 0 75 0 - 9.9-27.3 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: QD1 ILE 100 - QB ARG 123 poor 20 99 20 - 3.2-5.6 QD2 LEU 122 - QB ARG 123 poor 18 85 25 86 3.5-6.2 3079/4.0=29, 3992/3.4=27...(19) QG2 ILE 100 - QB ARG 123 far 2 95 3 - 3.6-6.6 QD1 LEU 122 - QB ARG 123 far 2 87 3 - 3.3-6.0 QQG VAL 104 - QB ARG 123 far 0 92 0 - 5.9-8.1 QD1 ILE 100 - QB ARG 423 far 0 99 0 - 6.5-11.9 QD2 LEU 118 - QB ARG 423 far 0 63 0 - 7.3-18.6 QQG VAL 104 - QB ARG 423 far 0 92 0 - 8.4-15.0 QG2 ILE 100 - QB ARG 423 far 0 95 0 - 8.4-13.8 QD2 LEU 122 - QB ARG 423 far 0 85 0 - 8.7-18.2 QD2 LEU 118 - QB ARG 123 far 0 63 0 - 8.8-9.9 QD1 LEU 122 - QB ARG 423 far 0 87 0 - 9.1-16.5 Violated in 18 structures by 0.29 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 = 0.97: QE TYR 52 + QD ARG 123 OK 97 99 100 98 3.0-5.8 238/4025=79...(4) QE TYR 52 - QD ARG 423 far 15 99 15 - 3.7-9.4 Violated in 4 structures by 0.03 A. Peak 4041 from c13no.peaks (7.83, 3.32, 44.13 ppm; 4.67 A): 1 out of 5 assignments used, quality = 0.76: H ARG 123 + QD ARG 123 OK 76 76 100 100 2.3-4.3 4044/2.5=81, 4043/2.5=80...(13) H GLU 114 - QD ARG 423 far 0 100 0 - 6.3-20.3 H LEU 118 - QD ARG 423 far 0 99 0 - 6.4-18.3 H LEU 118 - QD ARG 123 far 0 99 0 - 7.4-9.4 H ARG 123 - QD ARG 423 far 0 76 0 - 9.5-16.2 Violated in 0 structures by 0.00 A. Peak 4042 from c13no.peaks (8.39, 3.32, 44.13 ppm; 5.50 A increased from 5.34 A): 1 out of 4 assignments used, quality = 1.00: H ASP 120 + QD ARG 123 OK 100 100 100 100 3.9-5.5 3.0/4027=96, 806/4025=82...(6) H ALA 55 - QD ARG 123 far 7 97 8 - 4.9-9.8 H ALA 55 - QD ARG 423 lone 0 97 25 1 3.4-17.0 H ASP 120 - QD ARG 423 far 0 100 0 - 7.4-15.8 Violated in 1 structures by 0.01 A. Peak 4043 from c13no.peaks (7.82, 1.75, 27.63 ppm; 4.02 A): 1 out of 7 assignments used, quality = 0.92: H ARG 123 + HG3 ARG 123 OK 92 92 100 100 1.8-4.2 4044/1.8=78, 4048/2.5=74...(11) H ARG 123 - HG3 ARG 103 far 11 88 13 - 4.3-8.0 H LEU 118 - HG3 ARG 103 far 0 89 0 - 5.1-11.8 H LEU 118 - HG3 ARG 123 far 0 93 0 - 7.8-10.2 H GLU 114 - HG3 ARG 423 far 0 97 0 - 8.7-22.7 H LEU 118 - HG3 ARG 423 far 0 93 0 - 9.0-21.4 H ARG 123 - HG3 ARG 423 far 0 92 0 - 9.9-19.5 Violated in 3 structures by 0.05 A. Peak 4044 from c13no.peaks (7.82, 1.82, 27.63 ppm; 3.95 A): 1 out of 6 assignments used, quality = 0.92: H ARG 123 + HG2 ARG 123 OK 92 92 100 100 1.9-4.0 4043/1.8=73, 4048/2.5=72...(9) H ARG 123 - HG2 ARG 103 far 13 86 15 - 3.0-7.4 H LEU 118 - HG2 ARG 103 far 0 87 0 - 5.3-11.4 H LEU 118 - HG2 ARG 123 far 0 93 0 - 7.9-10.2 H LEU 118 - HG2 ARG 423 far 0 93 0 - 8.6-21.7 H GLU 114 - HG2 ARG 423 far 0 97 0 - 9.4-22.6 Violated in 1 structures by 0.00 A. Peak 4046 from c13no.peaks (7.80, 4.33, 57.00 ppm; 3.72 A): 1 out of 2 assignments used, quality = 1.00: H ARG 123 + HA ARG 123 OK 100 100 100 100 2.3-2.9 2.9=100 H GLU 114 - HA ARG 423 far 0 65 0 - 6.4-25.7 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 2.2-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 4048 from c13no.peaks (7.81, 1.97, 30.87 ppm; 3.42 A): 1 out of 7 assignments used, quality = 0.99: H ARG 123 + QB ARG 123 OK 99 99 100 100 2.2-3.3 3.4=100 H LEU 118 - QB ARG 423 far 0 76 0 - 6.8-20.1 H GLU 114 - QB ARG 423 far 0 85 0 - 7.3-22.1 H LEU 118 - QB ARG 123 far 0 76 0 - 8.6-9.7 H ALA 61 - QB ARG 423 far 0 81 0 - 8.9-17.1 H ARG 123 - QB ARG 423 far 0 99 0 - 9.1-17.9 H ALA 61 - QB ARG 123 far 0 81 0 - 9.4-13.6 Violated in 0 structures by 0.00 A. Peak 4050 from c13no.peaks (3.23, 1.80, 31.47 ppm; 3.86 A): 1 out of 4 assignments used, quality = 0.99: QD ARG 124 + HB3 ARG 124 OK 99 99 100 100 2.0-3.0 3.1=100 QD ARG 103 - HB3 ARG 124 far 7 89 8 - 4.0-10.9 QD ARG 124 - HB3 ARG 424 far 0 99 0 - 7.8-26.2 HD3 PRO 97 - HB3 ARG 124 far 0 98 0 - 8.2-14.2 Violated in 0 structures by 0.00 A. Peak 4051 from c13no.peaks (1.89, 3.22, 43.48 ppm; 2.80 A): 1 out of 5 assignments used, quality = 0.94: HB2 ARG 124 + QD ARG 124 OK 94 99 100 94 2.0-2.9 3.1=74, 1.8/4052=62...(5) HB3 ARG 103 - QD ARG 124 far 0 71 0 - 5.5-12.3 HB2 ARG 124 - QD ARG 424 far 0 99 0 - 8.0-25.0 HB3 GLU 113 - QD ARG 424 far 0 65 0 - 9.3-26.2 HG LEU 96 - QD ARG 124 far 0 89 0 - 9.8-15.7 Violated in 1 structures by 0.01 A. Peak 4052 from c13no.peaks (1.80, 3.22, 43.48 ppm; 2.91 A): 1 out of 6 assignments used, quality = 0.98: HB3 ARG 124 + QD ARG 124 OK 98 100 100 98 2.0-3.0 3.1=83, 1.8/4051=70...(6) HG2 ARG 123 - QD ARG 124 far 0 78 0 - 4.8-8.4 HB ILE 100 - QD ARG 124 far 0 92 0 - 7.0-13.4 HB3 ARG 124 - QD ARG 424 far 0 100 0 - 7.8-26.2 HG2 ARG 123 - QD ARG 424 far 0 78 0 - 7.9-22.7 HB3 GLU 53 - QD ARG 424 far 0 98 0 - 8.1-24.4 Violated in 3 structures by 0.01 A. Peak 4053 from c13no.peaks (1.68, 3.22, 43.48 ppm; 2.74 A): 1 out of 2 assignments used, quality = 1.00: QG ARG 124 + QD ARG 124 OK 100 100 100 100 2.0-2.1 2.1=100 QG ARG 124 - QD ARG 424 far 0 100 0 - 6.1-22.7 Violated in 0 structures by 0.00 A. Peak 4054 from c13no.peaks (1.80, 1.68, 27.31 ppm; 2.79 A): 1 out of 6 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 - 4.3-8.0 HB ILE 100 - QG ARG 124 far 0 92 0 - 5.9-12.0 HB3 GLU 53 - QG ARG 424 far 0 98 0 - 6.9-23.2 HB3 ARG 124 - QG ARG 424 far 0 100 0 - 8.9-25.1 HG2 ARG 123 - QG ARG 424 far 0 78 0 - 9.8-21.3 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 5 assignments used, quality = 0.99: HB2 ARG 124 + QG ARG 124 OK 99 99 100 100 2.1-2.5 2.5=100 HB3 ARG 103 - QG ARG 124 far 0 71 0 - 5.3-11.6 HB3 GLU 113 - QG ARG 424 far 0 65 0 - 8.3-24.4 HB2 ARG 124 - QG ARG 424 far 0 99 0 - 8.7-23.8 HB3 PRO 109 - QG ARG 424 far 0 100 0 - 9.8-26.4 Violated in 0 structures by 0.00 A. Peak 4056 from c13no.peaks (7.99, 4.37, 56.29 ppm; 3.95 A): 1 out of 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 VAL 104 - HA ARG 124 far 0 73 0 - 7.7-14.1 H GLY 121 - HA ARG 124 far 0 73 0 - 8.0-10.0 H GLY 121 - HA ARG 424 far 0 73 0 - 9.6-26.6 Violated in 0 structures by 0.00 A. Peak 4057 from c13no.peaks (8.00, 1.90, 31.47 ppm; 4.11 A): 1 out of 3 assignments used, quality = 1.00: H ARG 124 + HB2 ARG 124 OK 100 100 100 100 2.4-4.0 4.0=100 H ARG 124 - HB3 ARG 103 poor 9 45 20 - 4.0-9.0 H ARG 108 - HB3 ARG 103 far 0 32 0 - 7.6-9.4 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 2.6-3.8 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 3 assignments used, quality = 0.36: QD2 LEU 96 + HB2 GLN 101 OK 36 72 50 100 1.9-6.6 2.1/4062=94, 4064/1.8=82...(30) QD2 LEU 96 - HB2 GLN 401 far 0 72 0 - 7.8-14.6 QD2 LEU 96 - HB2 GLU 125 far 0 92 0 - 9.3-14.2 Violated in 20 structures by 0.90 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 = 0.83: QD1 LEU 96 + HB2 GLN 101 OK 83 83 100 100 2.5-4.8 3331/3.0=80, 3513/1.8=77...(31) QD1 LEU 96 - HB2 GLU 125 far 0 100 0 - 8.8-14.7 QD1 LEU 96 - HB2 GLN 401 far 0 83 0 - 8.9-17.1 Violated in 6 structures by 0.05 A. Peak 4063 from c13no.peaks (2.06, 1.94, 29.90 ppm; 2.40 A): 3 out of 16 assignments used, quality = 1.00: HB2 GLU 125 + HB3 GLU 125 OK 99 99 100 100 1.8-1.8 1.8=100 HB2 GLN 101 + HB3 GLN 101 OK 68 68 100 100 1.8-1.8 1.8=100 HG3 GLN 101 + HB3 GLN 101 OK 33 64 63 83 2.3-3.0 3.0=51, 4089/3.0=20...(9) QB GLU 99 - HB3 GLU 125 far 8 83 10 - 1.9-12.0 QB GLN 105 - HB3 GLN 101 far 0 36 0 - 3.8-5.8 QG PRO 126 - HB3 GLU 125 far 0 100 0 - 4.9-6.2 QB GLU 99 - HB3 GLN 101 far 0 53 0 - 6.2-8.1 HB3 PRO 58 - HB3 GLN 401 far 0 68 0 - 7.5-19.5 HB2 GLN 101 - HB3 GLU 125 far 0 98 0 - 7.5-16.1 HB3 PRO 58 - HB3 GLN 101 far 0 68 0 - 8.0-11.8 QB GLN 105 - HB3 GLU 125 far 0 60 0 - 8.1-15.4 HB2 GLU 125 - HB3 GLN 101 far 0 70 0 - 8.3-17.0 HG3 GLN 101 - HB3 GLU 125 far 0 95 0 - 8.6-15.6 QB PRO 75 - HB3 GLN 401 far 0 48 0 - 9.3-30.1 QG PRO 126 - HB3 GLN 101 far 0 72 0 - 9.4-18.8 QB GLU 99 - HB3 GLU 425 far 0 83 0 - 9.5-22.5 Violated in 0 structures by 0.00 A. Peak 4064 from c13no.peaks (-0.06, 1.94, 29.90 ppm; 5.50 A increased from 5.44 A): 1 out of 3 assignments used, quality = 0.23: QD2 LEU 96 + HB3 GLN 101 OK 23 61 38 100 3.3-6.6 2.1/4065=92, 4060/1.8=82...(28) QD2 LEU 96 - HB3 GLU 125 far 0 92 0 - 8.2-13.1 QD2 LEU 96 - HB3 GLN 401 far 0 61 0 - 8.5-14.9 Violated in 19 structures by 0.87 A. Peak 4065 from c13no.peaks (0.55, 1.94, 29.90 ppm; 4.73 A): 1 out of 3 assignments used, quality = 0.65: QD1 LEU 96 + HB3 GLN 101 OK 65 65 100 100 3.5-4.5 4062/1.8=80, 3331/3.0=79...(29) QD1 LEU 96 - HB3 GLU 125 far 0 96 0 - 8.0-13.4 QD1 LEU 96 - HB3 GLN 401 far 0 65 0 - 9.2-17.3 Violated in 1 structures by 0.01 A. Peak 4066 from c13no.peaks (4.59, 1.94, 29.90 ppm; 3.89 A): 1 out of 3 assignments used, quality = 0.99: HA GLU 125 + HB3 GLU 125 OK 99 99 100 100 2.4-3.0 3.0=100 HA PRO 58 - HB3 GLN 101 far 0 61 0 - 8.6-11.8 HA PRO 58 - HB3 GLN 401 far 0 61 0 - 9.8-18.5 Violated in 0 structures by 0.00 A. Peak 4067 from c13no.peaks (1.94, 2.30, 36.37 ppm; 2.91 A): 1 out of 9 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 7 69 10 - 2.3-6.3 HB3 ARG 103 - QG GLU 125 far 4 81 5 - 2.5-11.5 HG LEU 122 - QG GLU 125 far 0 100 0 - 4.5-8.9 HB3 GLN 101 - QG GLU 125 far 0 95 0 - 7.2-16.3 HB VAL 104 - QG GLU 125 far 0 63 0 - 7.8-14.0 HG LEU 118 - QG GLU 125 far 0 100 0 - 8.7-15.3 HG LEU 122 - QG GLU 425 far 0 100 0 - 9.0-27.6 HB3 GLU 113 - QG GLU 425 far 0 85 0 - 9.1-26.5 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 11 assignments used, quality = 0.99: HB2 GLU 125 + QG GLU 125 OK 99 99 100 100 2.1-2.5 2.5=100 QG PRO 126 - QG GLU 125 far 7 100 8 - 3.0-5.6 QB GLU 99 - QG GLU 125 far 6 83 8 - 2.2-12.7 QB PRO 75 - HG3 GLU 76 far 0 56 0 - 5.3-7.1 HB2 GLU 41 - HG3 GLU 376 far 0 72 0 - 6.7-36.6 QB GLN 105 - QG GLU 125 far 0 60 0 - 7.3-14.3 HB2 GLN 101 - QG GLU 125 far 0 98 0 - 7.3-16.5 QB GLU 99 - QG GLU 425 far 0 83 0 - 7.6-21.8 HG3 GLN 101 - QG GLU 125 far 0 95 0 - 8.7-15.8 QG PRO 38 - HG3 GLU 76 far 0 62 0 - 9.4-13.9 HB3 PRO 58 - QG GLU 125 far 0 98 0 - 9.6-15.5 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 GLU 125 far 0 78 0 - 4.8-14.1 HG2 PRO 97 - HB3 GLN 101 far 0 50 0 - 5.3-7.5 HB2 PRO 126 - HB3 GLU 125 far 0 99 0 - 6.7-7.8 QG GLU 125 - HB3 GLN 101 far 0 72 0 - 7.2-16.3 QB GLN 107 - HB3 GLN 101 far 0 70 0 - 7.8-10.6 QB GLN 107 - HB3 GLU 125 far 0 99 0 - 8.3-15.8 HB VAL 88 - HB3 GLN 401 far 0 58 0 - 8.5-23.8 QB GLN 107 - HB3 GLU 425 far 0 99 0 - 8.8-27.4 QB GLN 107 - HB3 GLN 401 far 0 70 0 - 9.8-23.9 Violated in 0 structures by 0.00 A. Peak 4070 from c13no.peaks (2.31, 2.06, 29.90 ppm; 2.54 A): 1 out of 10 assignments used, quality = 1.00: QG GLU 125 + HB2 GLU 125 OK 100 100 100 100 2.1-2.5 2.5=100 HG2 PRO 97 - HB2 GLN 101 far 0 59 0 - 4.4-7.6 HB2 PRO 126 - HB2 GLU 125 far 0 99 0 - 5.2-7.6 HG2 PRO 97 - HB2 GLU 125 far 0 78 0 - 5.6-15.5 QG GLU 125 - HB2 GLN 101 far 0 84 0 - 7.3-16.5 QB GLN 107 - HB2 GLN 101 far 0 82 0 - 7.7-10.0 QB GLN 107 - HB2 GLU 125 far 0 99 0 - 8.2-16.6 HB VAL 88 - HB2 GLN 401 far 0 69 0 - 8.3-25.0 QB GLN 107 - HB2 GLN 401 far 0 82 0 - 9.4-24.1 HB2 LEU 87 - HB2 GLN 401 far 0 62 0 - 10.0-28.9 Violated in 0 structures by 0.00 A. Peak 4071 from c13no.peaks (8.25, 1.94, 29.90 ppm; 4.39 A): 1 out of 2 assignments used, quality = 1.00: H GLU 125 + HB3 GLU 125 OK 100 100 100 100 2.1-3.2 3.8=100 H MET 83 - HB3 GLN 401 far 0 66 0 - 7.9-32.2 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 2.9-4.0 3.8=100 H MET 83 - HB2 GLN 401 far 0 64 0 - 8.1-33.3 H GLU 125 - HB2 GLN 101 far 0 77 0 - 10.0-16.7 Violated in 0 structures by 0.00 A. Peak 4073 from c13no.peaks (8.47, 1.94, 29.90 ppm; 3.90 A): 1 out of 7 assignments used, quality = 0.46: H GLN 101 + HB3 GLN 101 OK 46 46 100 100 2.3-3.6 4.0=90, 4074/1.8=82...(14) H GLY 127 - HB3 GLU 125 far 11 89 13 - 4.0-8.1 H GLN 101 - HB3 GLU 125 far 0 73 0 - 6.4-13.8 H GLN 59 - HB3 GLN 401 far 0 58 0 - 7.7-22.0 H GLU 53 - HB3 GLU 425 far 0 71 0 - 8.8-25.5 H GLY 127 - HB3 GLN 101 far 0 58 0 - 9.0-21.9 H GLU 53 - HB3 GLN 101 far 0 44 0 - 10.0-13.4 Violated in 0 structures by 0.00 A. Peak 4074 from c13no.peaks (8.47, 2.06, 29.90 ppm; 3.60 A): 1 out of 7 assignments used, quality = 0.55: H GLN 101 + HB2 GLN 101 OK 55 55 100 99 2.2-3.6 4.0=71, 4073/1.8=65...(15) H GLY 127 - HB2 GLU 125 lone 0 89 33 0 2.3-7.0 H GLN 101 - HB2 GLU 125 far 0 73 0 - 6.8-15.0 H GLN 59 - HB2 GLN 401 far 0 69 0 - 7.1-22.5 H GLY 127 - HB2 GLN 101 far 0 69 0 - 7.5-23.0 H GLN 59 - HB2 GLN 101 far 0 69 0 - 9.4-14.8 H GLU 53 - HB2 GLU 425 far 0 71 0 - 9.8-26.7 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 3 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 HA3 GLY 57 - HB3 PRO 126 far 0 78 0 - 8.8-22.3 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 16 assignments used, quality = 0.99: HD2 PRO 126 + HB3 PRO 126 OK 99 99 100 100 3.0-3.9 3.0=100 HA VAL 104 - HB2 PRO 109 far 2 84 3 - 4.2-6.8 QA GLY 128 - HB3 PRO 126 far 0 73 0 - 5.4-7.8 HA2 GLY 110 - HB2 PRO 109 far 0 97 0 - 5.6-5.9 HD3 PRO 98 - HB2 PRO 409 far 0 76 0 - 5.9-28.2 HA GLU 113 - HB2 PRO 109 far 0 86 0 - 7.0-7.8 HD3 PRO 112 - HB2 PRO 109 far 0 95 0 - 7.8-8.4 HA GLU 54 - HB3 PRO 126 far 0 89 0 - 7.8-19.7 QA GLY 128 - HB3 PRO 426 far 0 73 0 - 7.9-34.5 HA3 GLY 94 - HB2 PRO 409 far 0 64 0 - 8.2-26.8 HA GLU 81 - HB2 PRO 109 far 0 80 0 - 8.6-17.6 HD2 PRO 97 - HB2 PRO 409 far 0 97 0 - 8.9-22.2 HD3 PRO 98 - HB3 PRO 126 far 0 81 0 - 9.0-22.2 HA GLU 113 - HB2 PRO 409 far 0 86 0 - 9.4-20.1 HA ARG 48 - HB2 PRO 409 far 0 78 0 - 9.8-27.6 HA3 GLY 94 - HB2 PRO 109 far 0 64 0 - 10.0-13.1 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 6 assignments used, quality = 1.00: HD3 PRO 126 + HB3 PRO 126 OK 100 100 100 100 3.0-3.9 3.0=100 HA LEU 93 - HB2 PRO 109 far 0 71 0 - 5.4-8.1 HA2 GLY 94 - HB2 PRO 409 far 0 59 0 - 7.1-26.8 HA2 GLY 94 - HB2 PRO 109 far 0 59 0 - 9.5-12.7 HA VAL 88 - HB2 PRO 109 far 0 90 0 - 9.8-14.0 HA LEU 93 - HB2 PRO 409 far 0 71 0 - 9.8-23.2 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 3 assignments used, quality = 1.00: HA PRO 126 + HD3 PRO 126 OK 100 100 100 100 3.6-4.1 3.6=100 HA PRO 109 - HD3 PRO 426 far 0 71 0 - 9.3-35.0 HA3 GLY 57 - HD3 PRO 126 far 0 93 0 - 9.6-18.8 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 7 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 398 far 8 85 10 - 3.5-19.1 HA GLU 41 - HD2 PRO 40 far 0 38 0 - 5.3-5.4 HA PRO 109 - HD3 PRO 398 far 0 62 0 - 7.1-30.5 HA PRO 126 - HD3 PRO 98 far 0 95 0 - 7.6-21.8 HA PRO 109 - HD2 PRO 426 far 0 71 0 - 8.6-35.6 HA3 GLY 57 - HD3 PRO 98 far 0 85 0 - 9.7-15.1 Violated in 0 structures by 0.00 A. Peak 4081 from c13no.peaks (4.45, 2.07, 27.63 ppm; 4.59 A): 1 out of 3 assignments used, quality = 0.99: HA PRO 126 + QG PRO 126 OK 99 99 100 100 3.5-3.5 3.5=100 HA PRO 109 - QG PRO 426 far 0 89 0 - 9.6-33.4 HA3 GLY 57 - QG PRO 126 far 0 78 0 - 9.8-18.8 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 = 0.87: HA GLU 125 + HD3 PRO 126 OK 87 100 100 87 2.1-2.9 4083/1.8=65, 3.8=48...(5) HA ASP 120 - HD3 PRO 126 far 0 60 0 - 7.7-14.7 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 = 0.89: HA GLU 125 + HD2 PRO 126 OK 89 100 100 89 2.0-2.5 4082/1.8=69, 3.8=51...(5) HA ASP 120 - HD3 PRO 398 far 5 52 10 - 3.0-21.0 HA PRO 58 - HD3 PRO 398 far 0 78 0 - 6.6-19.2 HA ASP 120 - HD2 PRO 126 far 0 60 0 - 7.0-14.4 HA GLU 125 - HD3 PRO 98 far 0 94 0 - 8.3-18.9 HA PRO 58 - HD3 PRO 98 far 0 78 0 - 8.3-12.9 Violated in 0 structures by 0.00 A. Peak 4085 from c13no.peaks (8.57, 1.98, 32.16 ppm; 4.06 A): 0 out of 1 assignment used, quality = 0.00: H GLN 105 - HB2 PRO 109 far 0 96 0 - 6.1-8.7 Violated in 20 structures by 3.93 A. Peak 4087 from c13no.peaks (2.38, 2.05, 34.43 ppm; 2.87 A): 1 out of 8 assignments used, quality = 1.00: * HG2 GLN 101 + HG3 GLN 101 OK 100 100 100 100 1.8-1.8 1.8=100 QG GLN 105 - HG3 GLN 101 far 0 71 0 - 4.1-7.1 HB2 PRO 98 - HG3 GLN 101 far 0 73 0 - 5.5-7.6 HB2 PRO 58 - HG3 GLN 101 far 0 87 0 - 5.5-9.9 HB2 PRO 58 - HG3 GLN 401 far 0 87 0 - 6.4-18.7 HG2 GLU 85 - HG3 GLN 401 far 0 92 0 - 8.0-28.5 HG2 GLU 114 - HG3 GLN 401 far 0 92 0 - 8.5-27.4 HG3 GLU 60 - HG3 GLN 101 far 0 81 0 - 9.3-16.3 Violated in 0 structures by 0.00 A. Peak 4088 from c13no.peaks (2.05, 2.05, 34.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLN 101 + HG3 GLN 101 OK 100 100 - 100 Peak 4089 from c13no.peaks (3.56, 2.05, 34.43 ppm; 3.75 A): 1 out of 1 assignment used, quality = 1.00: HA GLN 101 + HG3 GLN 101 OK 100 100 100 100 2.4-3.3 3.9=91, 656/1.8=78...(29) Violated in 0 structures by 0.00 A. Peak 4090 from c13no.peaks (1.56, 2.05, 34.43 ppm; 4.42 A): 1 out of 5 assignments used, quality = 0.87: HB2 LEU 96 + HG3 GLN 101 OK 87 87 100 100 1.4-2.8 4096/1.8=89, 3.1/4092=61...(36) HG12 ILE 100 - HG3 GLN 101 far 11 92 13 - 4.7-6.8 HB3 LEU 122 - HG3 GLN 101 far 0 99 0 - 7.8-10.6 QG ARG 66 - HG3 GLN 401 far 0 60 0 - 8.5-21.6 HG12 ILE 100 - HG3 GLN 401 far 0 92 0 - 8.8-18.5 Violated in 0 structures by 0.00 A. Peak 4091 from c13no.peaks (1.47, 2.05, 34.43 ppm; 4.48 A): 0 out of 4 assignments used, quality = 0.00: QB ALA 102 - HG3 GLN 101 far 0 76 0 - 5.3-6.0 HB3 LEU 118 - HG3 GLN 101 far 0 100 0 - 8.2-11.7 HB3 LEU 118 - HG3 GLN 401 far 0 100 0 - 9.2-23.2 HB3 LYS 80 - HG3 GLN 401 far 0 60 0 - 9.9-30.7 Violated in 20 structures by 1.15 A. Peak 4092 from c13no.peaks (0.55, 2.05, 34.43 ppm; 4.44 A): 1 out of 2 assignments used, quality = 0.93: QD1 LEU 96 + HG3 GLN 101 OK 93 93 100 100 2.0-3.6 3503/1.8=88, 3.1/4090=62...(36) QD1 LEU 96 - HG3 GLN 401 far 0 93 0 - 8.2-15.0 Violated in 0 structures by 0.00 A. Peak 4093 from c13no.peaks (0.89, 2.05, 34.43 ppm; 4.08 A): 3 out of 17 assignments used, quality = 0.99: QG2 ILE 100 + HG3 GLN 101 OK 88 99 90 99 3.2-4.8 1609/4092=48, 1612=47...(15) QQG VAL 104 + HG3 GLN 101 OK 82 83 100 99 2.3-4.1 3596/1.8=64, 3517/3.0=56...(11) HB3 LEU 96 + HG3 GLN 101 OK 63 63 100 100 1.6-4.2 1.8/4090=67, ~4096=57...(37) QG1 VAL 88 - HG3 GLN 401 far 2 92 3 - 4.5-18.0 QD1 ILE 100 - HG3 GLN 101 far 0 96 0 - 4.7-5.8 QD1 LEU 122 - HG3 GLN 101 far 0 76 0 - 5.0-8.2 QD2 LEU 122 - HG3 GLN 101 far 0 73 0 - 6.4-9.8 QD1 ILE 100 - HG3 GLN 401 far 0 96 0 - 6.4-13.8 QD2 LEU 118 - HG3 GLN 401 far 0 76 0 - 7.1-20.9 QD2 LEU 118 - HG3 GLN 101 far 0 76 0 - 7.7-10.8 QQG VAL 104 - HG3 GLN 401 far 0 83 0 - 7.9-15.8 QG2 ILE 100 - HG3 GLN 401 far 0 99 0 - 8.1-14.4 QD2 LEU 86 - HG3 GLN 401 far 0 100 0 - 8.8-24.9 QG1 VAL 88 - HG3 GLN 101 far 0 92 0 - 9.0-12.5 QD1 LEU 122 - HG3 GLN 401 far 0 76 0 - 9.1-18.6 HB3 LEU 96 - HG3 GLN 401 far 0 63 0 - 9.6-17.0 QD2 LEU 122 - HG3 GLN 401 far 0 73 0 - 9.8-19.6 Violated in 0 structures by 0.00 A. Peak 4094 from c13no.peaks (4.16, 2.05, 34.43 ppm; 4.68 A increased from 4.41 A): 1 out of 7 assignments used, quality = 0.95: HA PRO 98 + HG3 GLN 101 OK 95 100 98 97 3.5-5.0 469/4105=59, 476/3.5=58...(6) HA ALA 102 - HG3 GLN 101 far 2 71 3 - 5.0-6.6 HA GLU 99 - HG3 GLN 101 far 0 99 0 - 6.2-7.5 HD2 PRO 112 - HG3 GLN 401 far 0 73 0 - 6.7-24.1 HA ARG 103 - HG3 GLN 101 far 0 71 0 - 7.6-8.9 HA PHE 50 - HG3 GLN 101 far 0 90 0 - 9.0-15.2 HD2 PRO 112 - HG3 GLN 101 far 0 73 0 - 9.8-17.1 Violated in 3 structures by 0.03 A. Peak 4095 from c13no.peaks (4.16, 2.38, 34.43 ppm; 3.77 A): 1 out of 13 assignments used, quality = 0.42: HA ALA 102 + QG GLN 105 OK 42 43 100 98 2.1-3.6 1587/2.1=54, 1588=54...(10) HA PRO 98 - HG2 GLN 101 far 17 100 18 - 3.7-5.8 HA ARG 103 - QG GLN 105 far 0 43 0 - 4.4-6.6 HA PRO 98 - QG GLN 105 far 0 70 0 - 5.6-7.1 HA ALA 102 - HG2 GLN 101 far 0 71 0 - 5.9-6.6 HA GLU 99 - HG2 GLN 101 far 0 99 0 - 7.3-8.6 HA GLU 99 - QG GLN 105 far 0 69 0 - 7.5-9.2 HD2 PRO 112 - QG GLN 405 far 0 45 0 - 7.8-24.0 HA PHE 50 - HG2 GLN 101 far 0 90 0 - 7.9-15.3 HD2 PRO 112 - HG2 GLN 401 far 0 73 0 - 8.0-23.2 HD2 PRO 112 - HG2 GLN 101 far 0 73 0 - 8.2-17.0 HA ARG 103 - HG2 GLN 101 far 0 71 0 - 8.4-9.3 HD2 PRO 112 - QG GLN 105 far 0 45 0 - 9.2-14.0 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 10 assignments used, quality = 0.71: HB2 LEU 96 + HG2 GLN 101 OK 71 71 100 100 1.3-4.0 4090/1.8=57, 3.1/3503=53...(35) HB2 LEU 96 - QG GLN 105 far 0 43 0 - 5.7-8.4 HG12 ILE 100 - HG2 GLN 101 far 0 99 0 - 6.5-8.3 QG ARG 66 - HG2 GLN 401 far 0 78 0 - 7.5-20.6 HG12 ILE 100 - QG GLN 105 far 0 68 0 - 8.2-10.6 HB3 LEU 122 - QG GLN 105 far 0 71 0 - 8.3-11.4 HB3 LEU 122 - HG2 GLN 101 far 0 100 0 - 9.2-11.9 QB ALA 63 - HG2 GLN 101 far 0 83 0 - 9.6-14.4 HG12 ILE 100 - HG2 GLN 401 far 0 99 0 - 9.6-19.8 QB ALA 63 - HG2 GLN 401 far 0 83 0 - 9.7-18.3 Violated in 3 structures by 0.01 A. Peak 4097 from c13no.peaks (1.47, 2.38, 34.43 ppm; 4.93 A increased from 3.94 A): 1 out of 7 assignments used, quality = 0.46: QB ALA 102 + QG GLN 105 OK 46 46 100 100 3.6-4.9 2.1/4095=95, ~1587=72...(9) QB ALA 102 - HG2 GLN 101 far 0 76 0 - 5.7-6.3 HB3 LEU 118 - QG GLN 105 far 0 70 0 - 6.7-9.8 HB3 LEU 118 - HG2 GLN 101 far 0 100 0 - 7.9-12.1 HB3 LYS 80 - HG2 GLN 401 far 0 60 0 - 8.6-29.5 HB3 LEU 118 - QG GLN 405 far 0 70 0 - 8.8-25.4 HB3 LYS 80 - QG GLN 405 far 0 35 0 - 9.0-29.1 Violated in 0 structures by 0.00 A. Peak 4098 from c13no.peaks (2.06, 2.38, 34.43 ppm; 2.49 A): 2 out of 14 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 89 100 100 89 2.2-3.0 3.0=57, 3.0/656=25...(15) HB2 GLN 101 - QG GLN 105 far 2 71 3 - 2.6-5.5 HG3 GLN 101 - QG GLN 105 far 0 70 0 - 4.1-7.1 HB3 PRO 58 - HG2 GLN 101 far 0 85 0 - 5.6-9.9 HB3 PRO 97 - HG2 GLN 101 far 0 81 0 - 6.4-8.3 HB3 PRO 58 - HG2 GLN 401 far 0 85 0 - 6.6-17.2 QB GLU 99 - HG2 GLN 101 far 0 97 0 - 7.1-8.9 QB GLU 99 - QG GLN 105 far 0 66 0 - 8.2-9.9 HB3 PRO 58 - QG GLN 105 far 0 53 0 - 8.5-12.8 HB2 GLU 125 - QG GLN 105 far 0 70 0 - 8.5-17.6 QG PRO 126 - QG GLN 105 far 0 63 0 - 9.7-18.3 HB3 PRO 97 - QG GLN 105 far 0 50 0 - 9.7-11.8 HB2 GLU 125 - HG2 GLN 101 far 0 100 0 - 9.8-18.0 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 2.3-3.0 3.0=100 HB VAL 104 - HG3 GLN 101 far 0 100 0 - 4.2-7.4 HB3 GLU 81 - HG3 GLN 401 far 0 76 0 - 5.5-31.0 HB3 PRO 98 - HG3 GLN 101 far 0 68 0 - 5.7-7.4 HG LEU 122 - HG3 GLN 101 far 0 63 0 - 6.9-12.1 HG LEU 118 - HG3 GLN 101 far 0 63 0 - 7.0-11.3 HG LEU 118 - HG3 GLN 401 far 0 63 0 - 7.0-22.8 QB ARG 123 - HG3 GLN 401 far 0 97 0 - 7.3-18.9 HB2 GLU 53 - HG3 GLN 101 far 0 97 0 - 7.5-14.6 HB2 PRO 109 - HG3 GLN 101 far 0 63 0 - 8.0-12.5 HB3 GLU 125 - HG3 GLN 101 far 0 65 0 - 8.6-15.6 HB2 PRO 109 - HG3 GLN 401 far 0 63 0 - 8.9-24.8 HB2 LEU 65 - HG3 GLN 401 far 0 90 0 - 9.1-21.9 QB ARG 123 - HG3 GLN 101 far 0 97 0 - 9.4-11.5 HG LEU 122 - HG3 GLN 401 far 0 63 0 - 9.7-23.5 Violated in 0 structures by 0.00 A. Peak 4100 from c13no.peaks (6.71, 2.05, 34.43 ppm; 4.35 A): 2 out of 2 assignments used, quality = 1.00: HE22 GLN 101 + HG3 GLN 101 OK 99 99 100 100 2.6-3.8 3.5=100 HE22 GLN 105 + HG3 GLN 101 OK 54 97 70 80 2.1-5.7 1229=40, 1228/1.8=36...(5) Violated in 0 structures by 0.00 A. Peak 4101 from c13no.peaks (6.92, 2.05, 34.43 ppm; 5.25 A): 1 out of 6 assignments used, quality = 0.97: H LEU 96 + HG3 GLN 101 OK 97 97 100 100 3.2-4.8 1183/1.8=80, 3.3/4090=78...(22) QD PHE 92 - HG3 GLN 101 far 15 99 15 - 5.1-8.2 HE22 GLN 59 - HG3 GLN 401 poor 5 97 23 23 4.5-20.4 3362/3316=8, 3366/3345=7...(4) QD PHE 92 - HG3 GLN 401 far 0 99 0 - 7.0-15.7 HE22 GLN 107 - HG3 GLN 101 far 0 71 0 - 7.9-10.4 HE22 GLN 59 - HG3 GLN 101 far 0 97 0 - 8.6-14.2 Violated in 0 structures by 0.00 A. Peak 4102 from c13no.peaks (7.36, 2.05, 34.43 ppm; 5.04 A): 1 out of 2 assignments used, quality = 0.97: H ILE 100 + HG3 GLN 101 OK 97 100 98 100 3.6-4.8 231/4105=83, 3532/3.0=53...(10) H ARG 103 - HG3 GLN 101 far 12 100 13 - 5.5-6.5 Violated in 0 structures by 0.00 A. Peak 4103 from c13no.peaks (7.62, 2.05, 34.43 ppm; 3.94 A): 1 out of 8 assignments used, quality = 1.00: HE21 GLN 101 + HG3 GLN 101 OK 100 100 100 100 2.1-3.6 3.5=100 HE21 GLN 59 - HG3 GLN 401 far 12 99 13 - 3.6-21.0 H ALA 95 - HG3 GLN 101 far 0 97 0 - 4.8-6.3 H LEU 122 - HG3 GLN 401 far 0 83 0 - 8.2-21.7 H GLY 57 - HG3 GLN 401 far 0 98 0 - 8.2-18.2 HE21 GLN 59 - HG3 GLN 101 far 0 99 0 - 8.9-14.6 H GLY 57 - HG3 GLN 101 far 0 98 0 - 9.0-14.2 H LEU 122 - HG3 GLN 101 far 0 83 0 - 9.3-11.9 Violated in 3 structures by 0.01 A. Peak 4104 from c13no.peaks (8.08, 2.05, 34.43 ppm; 4.67 A): 1 out of 2 assignments used, quality = 1.00: H ALA 102 + HG3 GLN 101 OK 100 100 100 100 3.9-4.6 1213/3.0=88, 1214/3.0=85...(8) H GLY 106 - HG3 GLN 101 far 0 96 0 - 6.8-9.7 Violated in 0 structures by 0.00 A. Peak 4105 from c13no.peaks (8.50, 2.05, 34.43 ppm; 4.07 A): 1 out of 7 assignments used, quality = 1.00: H GLN 101 + HG3 GLN 101 OK 100 100 100 100 1.7-2.8 4109/1.8=82, 2.9/4089=66...(24) H ALA 116 - HG3 GLN 401 far 2 100 3 - 4.6-21.3 H GLN 59 - HG3 GLN 401 far 0 96 0 - 5.7-20.1 H LEU 89 - HG3 GLN 401 far 0 99 0 - 6.6-23.6 H ALA 116 - HG3 GLN 101 far 0 100 0 - 6.8-12.1 H GLY 127 - HG3 GLN 101 far 0 96 0 - 9.1-22.0 H GLN 59 - HG3 GLN 101 far 0 96 0 - 9.4-12.4 Violated in 0 structures by 0.00 A. Peak 4106 from c13no.peaks (6.71, 2.38, 34.43 ppm; 3.69 A): 3 out of 4 assignments used, quality = 1.00: HE22 GLN 101 + HG2 GLN 101 OK 99 99 100 100 2.3-4.1 3.5=100 HE22 GLN 105 + QG GLN 105 OK 65 65 100 100 2.2-3.5 2.3=100 HE22 GLN 105 + HG2 GLN 101 OK 62 97 83 78 2.4-4.6 1228=38, 1229/1.8=24...(7) HE22 GLN 101 - QG GLN 105 far 0 68 0 - 4.5-8.1 Violated in 0 structures by 0.00 A. Peak 4107 from c13no.peaks (7.62, 2.38, 34.43 ppm; 3.56 A): 1 out of 11 assignments used, quality = 1.00: HE21 GLN 101 + HG2 GLN 101 OK 100 100 100 100 2.2-3.6 3.5=100 H ALA 95 - HG2 GLN 101 far 10 97 10 - 3.7-6.1 HE21 GLN 59 - HG2 GLN 401 far 7 99 8 - 3.3-20.7 HE21 GLN 101 - QG GLN 105 far 0 70 0 - 5.4-8.1 H ALA 95 - QG GLN 105 far 0 65 0 - 7.4-10.2 HE21 GLN 59 - QG GLN 405 far 0 68 0 - 7.8-23.8 HE21 GLN 59 - HG2 GLN 101 far 0 99 0 - 8.2-14.1 H LEU 122 - HG2 GLN 401 far 0 83 0 - 9.0-22.0 H GLY 57 - HG2 GLN 401 far 0 98 0 - 9.4-18.5 H LEU 122 - QG GLN 405 far 0 52 0 - 9.5-24.9 H LEU 122 - QG GLN 105 far 0 52 0 - 9.9-13.0 Violated in 4 structures by 0.05 A. Peak 4108 from c13no.peaks (8.08, 2.38, 34.43 ppm; 4.91 A increased from 4.37 A): 3 out of 4 assignments used, quality = 1.00: H ALA 102 + HG2 GLN 101 OK 100 100 100 100 4.4-5.0 1213/3.0=92, 1214/3.0=90...(7) H ALA 102 + QG GLN 105 OK 68 70 98 100 3.4-5.4 3.0/4095=86, 2.9/4097=67...(8) H GLY 106 + QG GLN 105 OK 63 63 100 100 2.0-4.7 4.7=100 H GLY 106 - HG2 GLN 101 far 0 96 0 - 7.6-9.5 Violated in 0 structures by 0.00 A. Peak 4109 from c13no.peaks (8.50, 2.38, 34.43 ppm; 3.81 A): 1 out of 12 assignments used, quality = 1.00: H GLN 101 + HG2 GLN 101 OK 100 100 100 100 2.9-3.9 4105/1.8=68, 2.9/656=62...(20) H ALA 116 - HG2 GLN 401 far 0 100 0 - 4.9-20.8 H GLN 101 - QG GLN 105 far 0 70 0 - 5.0-7.0 H GLN 59 - HG2 GLN 401 far 0 96 0 - 6.2-19.7 H ALA 116 - HG2 GLN 101 far 0 100 0 - 6.6-12.7 H ALA 116 - QG GLN 405 far 0 70 0 - 6.6-22.9 H ALA 116 - QG GLN 105 far 0 70 0 - 7.1-11.1 H LEU 89 - HG2 GLN 401 far 0 99 0 - 7.4-23.1 H GLN 59 - HG2 GLN 101 far 0 96 0 - 8.2-12.6 H GLY 127 - QG GLN 105 far 0 63 0 - 8.7-22.3 H LEU 89 - QG GLN 105 far 0 69 0 - 9.8-14.5 H LEU 89 - HG2 GLN 101 far 0 99 0 - 9.9-14.4 Violated in 3 structures by 0.01 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 2 93 3 - 2.4-6.5 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 18 assignments used, quality = 0.56: HD2 PRO 97 + QD TYR 52 OK 56 100 58 98 2.2-4.8 1.8/241=55, ~228=27...(18) HD3 PRO 58 - QD TYR 352 poor 12 100 30 40 1.0-10.8 2161=11, 2160/2.2=7...(10) HA GLU 54 - QD TYR 52 far 7 97 8 - 3.7-5.0 HD3 PRO 58 - QD TYR 52 far 0 100 0 - 4.1-7.0 HD2 PRO 97 - QD TYR 352 far 0 100 0 - 4.9-9.8 HA GLU 54 - QD TYR 352 far 0 97 0 - 5.4-10.2 HA GLU 113 - QD TYR 352 far 0 78 0 - 5.4-13.3 HD3 PRO 112 - QD TYR 352 far 0 93 0 - 6.2-16.4 HD3 PRO 98 - QD TYR 352 far 0 92 0 - 6.3-14.4 HD3 PRO 98 - QD TYR 52 far 0 92 0 - 6.6-9.1 HD3 PRO 112 - QD TYR 52 far 0 93 0 - 7.1-13.1 HA GLU 113 - QD TYR 52 far 0 78 0 - 7.4-11.7 QA GLY 128 - QD TYR 352 far 0 87 0 - 7.6-23.3 QA GLY 128 - QD TYR 52 far 0 87 0 - 8.0-20.0 HA ARG 66 - QD TYR 352 far 0 83 0 - 9.5-18.4 HD2 PRO 126 - QD TYR 352 far 0 100 0 - 9.5-20.0 HA ARG 48 - QD TYR 52 far 0 93 0 - 9.7-11.6 HA VAL 104 - QD TYR 52 far 0 76 0 - 9.8-11.6 Violated in 9 structures by 0.35 A. Peak 41 from c13ar.peaks (4.10, 6.82, 132.56 ppm; 3.28 A increased from 2.92 A): 1 out of 9 assignments used, quality = 0.97: HA TYR 52 + QD TYR 52 OK 97 100 100 97 1.7-3.4 3.7=68, 3.0/62=38...(8) HD2 PRO 58 - QD TYR 52 poor 20 98 20 - 2.9-6.0 HD2 PRO 58 - QD TYR 352 poor 8 98 23 34 0.9-9.6 1.8/40=13, ~2160=6...(8) HA TYR 52 - QD TYR 352 far 2 100 3 - 2.8-9.7 HA ALA 63 - QD TYR 352 far 0 100 0 - 4.2-15.1 HA ALA 63 - QD TYR 52 far 0 100 0 - 7.4-11.2 HA GLN 64 - QD TYR 352 far 0 83 0 - 7.6-15.5 HA GLN 64 - QD TYR 52 far 0 83 0 - 7.9-12.3 HA GLU 114 - QD TYR 352 far 0 95 0 - 8.6-16.3 Violated in 5 structures by 0.03 A. Peak 42 from c13ar.peaks (4.62, 6.82, 132.56 ppm; 3.87 A): 1 out of 2 assignments used, quality = 0.95: HA PRO 58 + QD TYR 52 OK 95 96 100 99 1.0-3.5 46/2.2=80, 1605/244=54...(10) HA PRO 58 - QD TYR 352 far 14 96 15 - 1.6-8.0 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: HB THR 56 - QD TYR 52 far 9 73 13 - 1.5-7.9 HA THR 56 - QD TYR 52 far 2 95 3 - 3.6-8.7 HA ALA 55 - QD TYR 352 far 2 95 3 - 4.1-13.4 HA ALA 55 - QD TYR 52 far 0 95 0 - 4.9-8.1 HA ALA 117 - QD TYR 352 far 0 71 0 - 5.1-13.7 HA THR 56 - QD TYR 352 far 0 95 0 - 5.3-11.1 HB THR 56 - QD TYR 352 far 0 73 0 - 5.5-11.5 HA ALA 117 - QD TYR 52 far 0 71 0 - 7.5-10.7 Violated in 19 structures by 0.73 A. Peak 46 from c13ar.peaks (4.62, 6.54, 118.07 ppm; 3.34 A): 1 out of 3 assignments used, quality = 0.93: HA PRO 58 + QE TYR 52 OK 93 99 98 96 1.3-3.9 42/2.2=51, 2.3/230=47...(11) HA PRO 58 - QE TYR 352 far 5 99 5 - 3.1-8.1 HA GLU 125 - QE TYR 52 far 0 65 0 - 9.4-15.2 Violated in 3 structures by 0.06 A. Peak 47 from c13ar.peaks (4.27, 6.54, 118.07 ppm; 3.73 A): 0 out of 9 assignments used, quality = 0.00: HA THR 56 - QE TYR 352 far 14 95 15 - 3.4-12.6 HB THR 56 - QE TYR 352 far 6 73 8 - 3.3-13.1 HA ALA 55 - QE TYR 352 far 5 95 5 - 2.0-14.0 HA ALA 117 - QE TYR 352 far 4 71 5 - 3.3-13.3 HA ALA 55 - QE TYR 52 far 2 95 3 - 3.6-8.3 HB THR 56 - QE TYR 52 far 2 73 3 - 3.6-8.1 HA THR 56 - QE TYR 52 far 0 95 0 - 4.5-8.5 HA ALA 117 - QE TYR 52 far 0 71 0 - 6.5-9.7 HA3 GLY 110 - QE TYR 52 far 0 93 0 - 9.4-16.7 Violated in 15 structures by 0.65 A. Peak 48 from c13ar.peaks (4.11, 6.54, 118.07 ppm; 4.14 A increased from 3.48 A): 2 out of 12 assignments used, quality = 0.92: HD2 PRO 58 + QE TYR 52 OK 89 92 98 99 1.6-4.6 3.6/46=65, 3.0/230=62...(10) HA TYR 52 + QE TYR 52 OK 27 100 28 98 4.1-5.3 41/2.2=81, 2068=46...(8) HD2 PRO 58 - QE TYR 352 poor 15 92 28 60 1.8-9.6 ~2161=17, 1.8/2160=14...(11) HA TYR 52 - QE TYR 352 far 5 100 5 - 2.7-10.6 HA ALA 63 - QE TYR 352 far 0 100 0 - 5.1-15.6 HD2 PRO 112 - QE TYR 352 far 0 65 0 - 6.1-17.4 HA GLU 114 - QE TYR 352 far 0 85 0 - 6.4-15.8 HD2 PRO 112 - QE TYR 52 far 0 65 0 - 7.5-14.5 HA GLN 64 - QE TYR 352 far 0 93 0 - 7.6-16.5 HA ALA 63 - QE TYR 52 far 0 100 0 - 9.0-12.5 HA GLU 114 - QE TYR 52 far 0 85 0 - 9.4-12.8 HA GLN 64 - QE TYR 52 far 0 93 0 - 9.9-13.8 Violated in 2 structures by 0.03 A. Peak 49 from c13ar.peaks (3.83, 6.54, 118.07 ppm; 3.84 A increased from 3.07 A): 3 out of 15 assignments used, quality = 1.00: HA GLU 54 + QE TYR 52 OK 99 99 100 100 1.6-4.1 2183=99, 101/2190=54...(11) HD2 PRO 97 + QE TYR 52 OK 89 99 90 100 1.6-4.6 40/2.2=68, 1.8/228=64...(22) HD3 PRO 58 + QE TYR 52 OK 70 97 73 99 2.2-6.1 3.6/46=57, 3.0/230=54...(15) HD3 PRO 58 - QE TYR 352 poor 18 97 33 56 1.9-11.0 2161/2.2=19, 2160=11...(11) HD2 PRO 97 - QE TYR 352 far 10 99 10 - 2.6-8.4 HA GLU 54 - QE TYR 352 far 7 99 8 - 3.8-10.8 HD3 PRO 98 - QE TYR 352 far 2 97 3 - 4.2-13.0 HA GLU 113 - QE TYR 352 far 2 65 3 - 3.7-13.6 HD3 PRO 98 - QE TYR 52 far 0 97 0 - 5.6-8.7 HD3 PRO 112 - QE TYR 352 far 0 85 0 - 6.1-17.2 HD3 PRO 112 - QE TYR 52 far 0 85 0 - 6.2-14.1 QA GLY 128 - QE TYR 352 far 0 95 0 - 7.2-22.9 QA GLY 128 - QE TYR 52 far 0 95 0 - 7.4-18.3 HA GLU 113 - QE TYR 52 far 0 65 0 - 8.3-11.8 HA VAL 104 - QE TYR 52 far 0 63 0 - 8.5-11.4 Violated in 0 structures by 0.00 A. Peak 50 from c13ar.peaks (4.91, 7.18, 126.87 ppm; 3.30 A increased from 3.10 A): 1 out of 1 assignment used, quality = 0.57: HA TRP 72 + HD1 TRP 72 OK 57 85 100 67 2.9-3.4 4.6=36, 3.0/220=26...(5) Violated in 2 structures by 0.01 A. Peak 51 from c13ar.peaks (4.70, 7.18, 126.87 ppm; 4.29 A increased from 3.61 A): 1 out of 1 assignment used, quality = 0.93: HA PRO 40 + HD1 TRP 72 OK 93 99 100 95 3.2-4.1 2.2/1567=64, 3.8/221=57...(5) Violated in 0 structures by 0.00 A. Peak 52 from c13ar.peaks (4.47, 7.18, 126.87 ppm; 4.56 A): 0 out of 3 assignments used, quality = 0.00: HA GLU 41 - HD1 TRP 72 far 0 99 0 - 6.2-7.0 HA LEU 87 - HD1 TRP 72 far 0 76 0 - 8.6-9.9 HA SER 79 - HD1 TRP 372 far 0 65 0 - 9.6-31.1 Violated in 20 structures by 1.90 A. Peak 53 from c13ar.peaks (4.04, 7.18, 126.87 ppm; 4.70 A): 0 out of 4 assignments used, quality = 0.00: HA2 GLY 39 - HD1 TRP 72 far 0 85 0 - 6.7-8.0 HA ALA 43 - HD1 TRP 72 far 0 100 0 - 7.9-9.3 HA LEU 68 - HD1 TRP 72 far 0 73 0 - 9.0-10.0 HA ALA 42 - HD1 TRP 72 far 0 90 0 - 9.2-10.1 Violated in 20 structures by 2.06 A. Peak 54 from c13ar.peaks (8.44, 7.18, 126.87 ppm; 4.13 A): 0 out of 1 assignment used, quality = 0.00: H ARG 44 - HD1 TRP 72 far 0 87 0 - 5.4-6.9 Violated in 20 structures by 2.16 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 2 100 3 - 2.4-6.5 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 52 far 0 81 0 - 4.8-7.7 H ILE 100 - QE TYR 352 far 0 81 0 - 6.8-11.4 H ARG 103 - QE TYR 52 far 0 90 0 - 8.4-10.7 QE PHE 47 - QE TYR 52 far 0 63 0 - 9.3-12.9 Violated in 20 structures by 1.83 A. Peak 57 from c13ar.peaks (7.75, 6.54, 118.07 ppm; 4.20 A): 0 out of 8 assignments used, quality = 0.00: H ALA 117 - QE TYR 352 far 2 93 3 - 3.5-13.0 H ALA 63 - QE TYR 352 far 2 87 3 - 3.9-13.2 H ALA 117 - QE TYR 52 far 0 93 0 - 5.8-9.6 H ALA 63 - QE TYR 52 far 0 87 0 - 6.4-10.0 H GLY 94 - QE TYR 52 far 0 60 0 - 6.7-10.2 H HIS 51 - QE TYR 352 far 0 81 0 - 7.0-12.4 H HIS 51 - QE TYR 52 far 0 81 0 - 7.8-8.9 H GLY 94 - QE TYR 352 far 0 60 0 - 9.5-13.6 Violated in 18 structures by 1.65 A. Peak 58 from c13ar.peaks (7.65, 6.54, 118.07 ppm; 4.50 A): 0 out of 6 assignments used, quality = 0.00: HE21 GLN 64 - QE TYR 352 far 5 100 5 - 4.1-15.3 HE21 GLN 101 - QE TYR 52 far 0 63 0 - 5.2-8.8 HE21 GLN 64 - QE TYR 52 far 0 100 0 - 6.5-11.9 HE21 GLN 101 - QE TYR 352 far 0 63 0 - 6.7-12.1 H LEU 122 - QE TYR 352 far 0 100 0 - 6.9-13.5 H LEU 122 - QE TYR 52 far 0 100 0 - 7.1-8.9 Violated in 18 structures by 1.13 A. Peak 59 from c13ar.peaks (8.46, 6.54, 118.07 ppm; 4.79 A increased from 4.04 A): 2 out of 4 assignments used, quality = 0.98: H GLU 54 + QE TYR 52 OK 87 87 100 100 2.1-4.9 2.9/2183=84, 4.4/2190=60...(11) H GLU 53 + QE TYR 52 OK 84 99 88 97 3.6-5.5 150/2.2=82, 2073/2068=54...(5) H GLU 53 - QE TYR 352 far 5 99 5 - 1.3-11.5 H GLU 54 - QE TYR 352 far 2 87 3 - 4.5-10.3 Violated in 0 structures by 0.00 A. Peak 60 from c13ar.peaks (7.30, 6.82, 132.56 ppm; 3.46 A): 1 out of 2 assignments used, quality = 0.22: QE PHE 50 + QD TYR 52 OK 22 93 25 93 3.7-5.6 266/244=55, 262/2.1=48...(5) QE PHE 50 - QD TYR 352 far 2 93 3 - 3.5-9.3 Violated in 20 structures by 1.01 A. Peak 61 from c13ar.peaks (8.46, 6.82, 132.56 ppm; 3.77 A increased from 3.55 A): 2 out of 4 assignments used, quality = 0.98: H GLU 53 + QD TYR 52 OK 96 99 100 97 2.1-3.7 150=61, 2073/41=57...(8) H GLU 54 + QD TYR 52 OK 61 87 75 94 3.6-4.4 2.9/2184=39, ~2183=32...(13) H GLU 53 - QD TYR 352 far 5 99 5 - 3.3-10.4 H GLU 54 - QD TYR 352 far 0 87 0 - 4.7-9.9 Violated in 0 structures by 0.00 A. Peak 62 from c13ar.peaks (8.31, 6.82, 132.56 ppm; 4.17 A increased from 3.71 A): 1 out of 2 assignments used, quality = 0.88: H TYR 52 + QD TYR 52 OK 88 89 100 99 2.1-3.8 149=81, 3.0/41=72...(7) H TYR 52 - QD TYR 352 far 2 89 3 - 3.6-10.5 Violated in 0 structures by 0.00 A. Peak 63 from c13ar.peaks (7.72, 6.82, 132.56 ppm; 4.34 A): 1 out of 6 assignments used, quality = 0.33: H THR 56 + QD TYR 52 OK 33 99 45 75 2.0-6.4 814/2088=37, 818/248=37 H ALA 63 - QD TYR 352 far 12 100 13 - 3.0-12.6 H ALA 63 - QD TYR 52 far 2 100 3 - 4.6-8.7 H THR 56 - QD TYR 352 far 0 99 0 - 5.2-11.2 H HIS 51 - QD TYR 52 far 0 100 0 - 5.8-6.9 H HIS 51 - QD TYR 352 far 0 100 0 - 6.8-12.7 Violated in 6 structures by 0.32 A. Peak 64 from c13ar.peaks (4.25, 8.16, 137.22 ppm; 5.18 A increased from 4.36 A): 1 out of 6 assignments used, quality = 0.74: HA GLU 53 + HE1 HIS 51 OK 74 78 95 99 2.0-5.0 3.3/258=84, 3.0/259=80...(4) HA ALA 55 - HE1 HIS 351 far 6 73 8 - 4.4-20.1 HA THR 56 - HE1 HIS 351 lone 0 100 23 1 2.8-18.5 HA GLU 53 - HE1 HIS 351 far 0 78 0 - 7.1-16.7 HA THR 56 - HE1 HIS 51 far 0 100 0 - 7.3-11.6 HA ALA 55 - HE1 HIS 51 far 0 73 0 - 7.8-10.2 Violated in 0 structures by 0.00 A. Peak 65 from c13ar.peaks (8.37, 7.04, 120.66 ppm; 4.15 A): 0 out of 1 assignment used, quality = 0.00: H ASP 120 - HD2 HIS 351 far 0 81 0 - 8.3-17.2 Violated in 20 structures by 8.50 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; 4.58 A increased from 4.07 A): 1 out of 10 assignments used, quality = 0.79: HA GLU 53 + HD2 HIS 51 OK 79 100 90 88 2.5-5.8 96/2089=68, 4.7/69=47, 64/4.2=32 HA THR 56 - HD2 HIS 351 poor 18 90 20 - 1.8-14.3 HA GLU 60 - HD2 HIS 351 far 16 93 18 - 2.9-17.6 HA2 GLY 57 - HD2 HIS 351 poor 12 60 20 - 1.8-13.9 HA GLU 53 - HD2 HIS 351 far 0 100 0 - 5.8-15.1 HA GLU 60 - HD2 HIS 51 far 0 93 0 - 6.2-13.1 HA GLU 67 - HD2 HIS 351 far 0 71 0 - 7.3-27.6 HA2 GLY 57 - HD2 HIS 51 far 0 60 0 - 8.3-11.8 HA THR 56 - HD2 HIS 51 far 0 90 0 - 8.4-12.6 HA ALA 117 - HD2 HIS 351 far 0 100 0 - 8.5-18.9 Violated in 2 structures by 0.08 A. Peak 69 from c13ar.peaks (4.13, 7.04, 120.66 ppm; 4.55 A increased from 4.28 A): 1 out of 10 assignments used, quality = 0.52: HA TYR 52 + HD2 HIS 51 OK 52 63 100 83 3.2-4.5 4.7/67=45, 2084/2089=33...(4) HA PHE 50 - HD2 HIS 51 far 7 96 8 - 4.2-7.2 HA ALA 63 - HD2 HIS 351 far 6 63 10 - 2.2-20.8 HA GLN 64 - HD2 HIS 351 far 0 98 0 - 5.7-22.4 HA TYR 52 - HD2 HIS 351 far 0 63 0 - 5.8-15.7 HA GLN 64 - HD2 HIS 51 far 0 98 0 - 6.3-14.0 HA ALA 63 - HD2 HIS 51 far 0 63 0 - 7.5-15.4 HD2 PRO 112 - HD2 HIS 351 far 0 100 0 - 8.1-23.3 HA GLU 99 - HD2 HIS 51 far 0 78 0 - 8.4-15.6 HA PHE 50 - HD2 HIS 351 far 0 96 0 - 9.0-20.9 Violated in 2 structures by 0.00 A. Peak 70 from c13ar.peaks (7.03, 7.29, 130.75 ppm; 2.85 A): 1 out of 6 assignments used, quality = 0.99: QD PHE 50 + QE PHE 50 OK 99 99 100 100 2.2-2.2 2.2=100 QE PHE 92 - QE PHE 50 far 9 89 10 - 2.0-6.7 HD2 HIS 51 - QE PHE 50 far 2 100 3 - 2.8-6.9 QE PHE 92 - QE PHE 350 far 0 89 0 - 3.7-8.8 HD2 HIS 51 - QE PHE 350 far 0 100 0 - 3.9-15.5 QD PHE 50 - QE PHE 350 far 0 99 0 - 4.6-12.7 Violated in 0 structures by 0.00 A. Peak 71 from c13ar.peaks (4.32, 7.29, 130.75 ppm; 3.61 A): 1 out of 6 assignments used, quality = 0.96: HA ALA 61 + QE PHE 50 OK 96 100 98 98 1.2-3.9 2.1/266=75, 2258=69...(9) HA ALA 61 - QE PHE 350 far 2 100 3 - 3.7-12.6 HB THR 56 - QE PHE 50 far 2 65 3 - 4.0-8.1 HB THR 56 - QE PHE 350 far 0 65 0 - 5.0-12.7 HB2 SER 111 - QE PHE 350 far 0 99 0 - 8.1-16.2 HB2 SER 111 - QE PHE 50 far 0 99 0 - 8.7-13.9 Violated in 2 structures by 0.07 A. Peak 72 from c13ar.peaks (4.12, 7.29, 130.75 ppm; 4.12 A increased from 3.66 A): 2 out of 10 assignments used, quality = 0.88: HA TYR 52 + QE PHE 50 OK 78 78 100 99 2.2-4.1 2071=78, 2.5/262=67...(8) HA PHE 50 + QE PHE 50 OK 45 87 58 91 4.3-4.9 81/2.2=69, 5.6=39...(5) HA GLN 64 - QE PHE 50 far 17 100 18 - 3.8-6.9 HA ALA 63 - QE PHE 350 far 8 78 10 - 2.5-12.8 HA GLN 64 - QE PHE 350 far 2 100 3 - 4.7-15.8 HA TYR 52 - QE PHE 350 far 2 78 3 - 3.4-12.5 HA ALA 63 - QE PHE 50 far 2 78 3 - 4.6-7.8 HA PHE 50 - QE PHE 350 far 0 87 0 - 6.5-16.9 HD2 PRO 112 - QE PHE 350 far 0 97 0 - 6.8-15.2 HD2 PRO 112 - QE PHE 50 far 0 97 0 - 7.6-12.9 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 - 4.6-12.7 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 = 0.94: H HIS 51 + QD PHE 50 OK 94 95 100 99 0.9-3.2 142=82, 796/81=65...(10) H ALA 63 - QD PHE 350 lone 1 90 28 5 1.9-12.4 8311/8307=2, 904/2309=1 H ALA 63 - QD PHE 50 far 0 90 0 - 4.9-6.8 H HIS 51 - QD PHE 350 far 0 95 0 - 6.0-17.2 H THR 56 - QD PHE 350 far 0 100 0 - 6.4-15.4 H THR 56 - QD PHE 50 far 0 100 0 - 8.5-10.0 Violated in 0 structures by 0.00 A. Peak 76 from c13ar.peaks (7.75, 7.29, 130.75 ppm; 4.38 A): 2 out of 10 assignments used, quality = 0.83: H HIS 51 + QE PHE 50 OK 76 81 100 95 2.8-4.0 142/2.2=66, 781/4.4=38...(7) H ALA 63 + QE PHE 50 OK 29 87 53 63 3.1-5.7 4.6/78=41, 906/271=28 H HIS 51 - QE PHE 350 far 2 81 3 - 4.6-15.7 H ALA 63 - QE PHE 350 lone 1 87 38 2 2.6-11.3 4.6/78=1 H ALA 117 - QE PHE 350 far 0 93 0 - 5.1-14.0 H GLY 94 - QE PHE 50 far 0 60 0 - 5.4-9.6 H ALA 117 - QE PHE 50 far 0 93 0 - 8.4-12.0 H GLY 94 - QE PHE 350 far 0 60 0 - 8.7-14.2 H GLU 90 - QE PHE 350 far 0 100 0 - 8.8-16.5 H GLU 90 - QE PHE 50 far 0 100 0 - 8.8-11.6 Violated in 0 structures by 0.00 A. Peak 77 from c13ar.peaks (8.51, 7.29, 130.75 ppm; 4.45 A): 0 out of 10 assignments used, quality = 0.00: H GLN 59 - QE PHE 350 lone 3 90 23 14 3.8-11.1 2.9/84=10, 832/2071=4 H LEU 68 - QE PHE 50 far 2 99 3 - 4.7-8.6 H LEU 68 - QE PHE 350 far 0 99 0 - 5.6-18.6 H GLN 59 - QE PHE 50 far 0 90 0 - 5.9-7.8 H ALA 116 - QE PHE 350 far 0 100 0 - 6.1-13.4 H LEU 89 - QE PHE 350 far 0 100 0 - 6.2-15.7 H ALA 116 - QE PHE 50 far 0 100 0 - 7.4-10.4 H LEU 89 - QE PHE 50 far 0 100 0 - 7.9-11.0 H GLN 101 - QE PHE 50 far 0 98 0 - 8.9-14.1 H GLY 127 - QE PHE 350 far 0 90 0 - 9.3-26.6 Violated in 12 structures by 0.53 A. Peak 78 from c13ar.peaks (8.10, 7.29, 130.75 ppm; 4.64 A): 1 out of 2 assignments used, quality = 0.66: H LEU 62 + QE PHE 50 OK 66 71 95 98 2.0-5.0 3.7/266=76, 3.6/71=74...(7) H LEU 62 - QE PHE 350 lone 2 71 35 7 2.0-10.1 877/84=6 Violated in 5 structures by 0.18 A. Peak 79 from c13ar.peaks (8.39, 7.02, 132.31 ppm; 4.56 A): 0 out of 5 assignments used, quality = 0.00: H ALA 55 - QD PHE 350 far 2 99 3 - 3.9-16.1 H ARG 48 - QD PHE 50 far 0 76 0 - 6.0-7.4 H ASP 120 - QD PHE 350 far 0 100 0 - 7.3-15.4 H ALA 55 - QD PHE 50 far 0 99 0 - 9.3-11.0 H ARG 48 - QD PHE 350 far 0 76 0 - 9.7-22.0 Violated in 20 structures by 2.19 A. Peak 80 from c13ar.peaks (8.15, 7.02, 132.31 ppm; 5.50 A increased from 4.61 A): 2 out of 8 assignments used, quality = 0.92: H GLN 64 + QD PHE 50 OK 84 87 98 99 3.6-6.0 3.8/276=83, 3.8/275=81...(7) H LEU 62 + QD PHE 50 OK 50 65 78 98 3.9-6.8 3.7/277=85, 887/284=45...(11) HE1 HIS 51 - QD PHE 350 far 7 97 8 - 1.6-19.0 H LEU 62 - QD PHE 350 poor 6 65 40 24 2.5-11.6 1726/8165=14, 4.3/8307=5...(4) H GLN 64 - QD PHE 350 lone 2 87 30 9 3.9-14.0 1726/8165=7 H LEU 93 - QD PHE 50 far 0 95 0 - 6.3-8.6 HE1 HIS 51 - QD PHE 50 far 0 97 0 - 6.3-8.5 H LEU 93 - QD PHE 350 far 0 95 0 - 8.1-15.1 Violated in 1 structures by 0.05 A. Peak 81 from c13ar.peaks (4.14, 7.02, 132.31 ppm; 3.14 A): 1 out of 7 assignments used, quality = 0.93: HA PHE 50 + QD PHE 50 OK 93 100 100 93 2.2-3.0 3.7=60, 796/75=37...(9) HA GLN 64 - QD PHE 50 far 0 83 0 - 4.3-6.3 HD2 PRO 112 - QD PHE 350 far 0 99 0 - 4.8-17.3 HA GLN 64 - QD PHE 350 far 0 83 0 - 6.0-16.4 HA PHE 50 - QD PHE 350 far 0 100 0 - 7.6-18.4 HD2 PRO 112 - QD PHE 50 far 0 99 0 - 7.7-12.9 HA PRO 98 - QD PHE 50 far 0 81 0 - 9.2-16.3 Violated in 0 structures by 0.00 A. Peak 82 from c13ar.peaks (4.46, 7.02, 132.31 ppm; 4.38 A): 0 out of 1 assignment used, quality = 0.00: HB2 SER 79 - QD PHE 350 far 0 90 0 - 9.7-26.9 Violated in 20 structures by 12.60 A. Peak 83 from c13ar.peaks (3.96, 7.02, 132.31 ppm; 4.01 A): 0 out of 12 assignments used, quality = 0.00: HA GLN 59 - QD PHE 350 poor 20 100 20 - 3.7-13.5 HA PRO 112 - QD PHE 350 far 0 78 0 - 5.0-15.3 HA GLN 91 - QD PHE 50 far 0 96 0 - 5.0-7.5 HA LEU 89 - QD PHE 350 far 0 78 0 - 5.3-16.8 HA GLN 59 - QD PHE 50 far 0 100 0 - 6.8-8.9 HA ARG 46 - QD PHE 50 far 0 76 0 - 7.0-8.2 HA PRO 112 - QD PHE 50 far 0 78 0 - 7.1-10.4 QA GLY 121 - QD PHE 350 far 0 85 0 - 7.4-16.8 HA LEU 89 - QD PHE 50 far 0 78 0 - 7.6-10.2 HA GLN 82 - QD PHE 350 far 0 100 0 - 7.8-24.0 HA GLN 91 - QD PHE 350 far 0 96 0 - 8.5-18.2 QA GLY 127 - QD PHE 350 far 0 97 0 - 8.7-25.6 Violated in 19 structures by 0.79 A. Peak 84 from c13ar.peaks (3.98, 7.29, 130.75 ppm; 5.28 A increased from 4.45 A): 2 out of 13 assignments used, quality = 0.92: HA PHE 92 + QE PHE 50 OK 90 96 95 99 2.9-6.2 3240/2.2=80, 2394/271=70...(5) HA GLN 59 + QE PHE 350 OK 22 71 38 84 2.2-11.4 2.9/77=83, 1604/1667=4, 877/78=1 HA GLN 59 - QE PHE 50 poor 18 71 25 - 5.3-7.2 HA GLN 91 - QE PHE 50 far 2 97 3 - 5.3-9.2 HA PRO 112 - QE PHE 350 far 0 100 0 - 6.2-13.2 HA PRO 112 - QE PHE 50 far 0 100 0 - 6.2-10.0 HA PHE 92 - QE PHE 350 far 0 96 0 - 6.6-12.3 QA GLY 121 - QE PHE 350 far 0 100 0 - 7.0-16.3 HA GLN 91 - QE PHE 350 far 0 97 0 - 7.3-16.5 QA GLY 127 - QE PHE 350 far 0 95 0 - 8.4-25.3 HA ARG 46 - QE PHE 50 far 0 100 0 - 9.0-10.3 HA GLN 82 - QE PHE 350 far 0 63 0 - 9.0-21.9 HB3 SER 111 - QE PHE 350 far 0 95 0 - 9.7-17.7 Violated in 1 structures by 0.14 A. Peak 85 from c13ar.peaks (7.92, 7.18, 129.20 ppm; 4.47 A): 1 out of 1 assignment used, quality = 1.00: H GLN 91 + HZ PHE 47 OK 100 100 100 100 2.7-4.1 1150=87, 2.9/87=55...(13) Violated in 0 structures by 0.00 A. Peak 86 from c13ar.peaks (8.58, 7.18, 129.20 ppm; 4.68 A): 0 out of 1 assignment used, quality = 0.00: H CYS 69 - HZ PHE 47 far 5 96 5 - 5.2-6.0 Violated in 20 structures by 0.92 A. Peak 87 from c13ar.peaks (3.97, 7.18, 129.20 ppm; 4.98 A increased from 4.42 A): 1 out of 9 assignments used, quality = 0.99: HA GLN 91 + HZ PHE 47 OK 99 100 100 99 4.2-4.9 2.9/85=76, 3.6/295=71...(7) HA PHE 92 - HZ PHE 47 far 11 73 15 - 5.1-6.8 HA PRO 112 - HZ PHE 47 far 0 97 0 - 7.6-10.0 HA GLN 91 - HZ PHE 347 far 0 100 0 - 8.0-22.4 HB3 SER 111 - HZ PHE 347 far 0 71 0 - 8.7-22.7 HB3 SER 111 - HZ PHE 47 far 0 71 0 - 8.8-12.4 HA GLN 59 - HZ PHE 347 far 0 95 0 - 9.1-17.2 HA PRO 112 - HZ PHE 347 far 0 97 0 - 9.2-18.0 HA ARG 46 - HZ PHE 347 far 0 96 0 - 9.7-28.3 Violated in 0 structures by 0.00 A. Peak 88 from c13ar.peaks (3.73, 7.18, 129.20 ppm; 3.37 A): 1 out of 5 assignments used, quality = 0.94: HA VAL 88 + HZ PHE 47 OK 94 96 100 99 1.4-2.3 3153=56, 95/2.2=51...(11) HA2 GLY 94 - HZ PHE 347 far 0 60 0 - 7.0-23.2 HA LEU 93 - HZ PHE 47 far 0 73 0 - 9.0-10.2 HA2 GLY 94 - HZ PHE 47 far 0 60 0 - 9.0-10.4 HA VAL 88 - HZ PHE 347 far 0 96 0 - 9.4-18.7 Violated in 0 structures by 0.00 A. Peak 90 from c13ar.peaks (7.38, 7.18, 129.20 ppm; 2.98 A): 1 out of 5 assignments used, quality = 0.96: QE PHE 47 + HZ PHE 47 OK 96 96 100 100 2.2-2.2 2.2=100 HH2 TRP 72 - HZ PHE 47 far 0 89 0 - 4.7-6.7 H GLU 67 - HZ PHE 47 far 0 99 0 - 6.9-8.2 HZ2 TRP 72 - HZ PHE 47 far 0 90 0 - 7.0-8.4 H GLU 67 - HZ PHE 347 far 0 99 0 - 7.1-18.4 Violated in 0 structures by 0.00 A. Peak 91 from c13ar.peaks (8.59, 7.37, 131.27 ppm; 4.28 A): 1 out of 3 assignments used, quality = 0.97: H CYS 69 + QE PHE 47 OK 97 100 98 100 3.5-4.0 96/2.2=75, 8235/316=55...(12) H CYS 69 - QE PHE 347 far 0 100 0 - 8.2-20.0 H GLU 60 - QE PHE 347 far 0 92 0 - 9.3-16.1 Violated in 0 structures by 0.00 A. Peak 92 from c13ar.peaks (4.32, 7.37, 131.27 ppm; 4.59 A): 0 out of 4 assignments used, quality = 0.00: HB2 SER 111 - QE PHE 347 far 0 93 0 - 6.1-18.9 HA ALA 61 - QE PHE 47 far 0 99 0 - 6.2-9.5 HB2 SER 111 - QE PHE 47 far 0 93 0 - 7.2-11.3 HA ALA 61 - QE PHE 347 far 0 99 0 - 8.2-16.3 Violated in 20 structures by 1.90 A. Peak 93 from c13ar.peaks (3.94, 7.37, 131.27 ppm; 4.23 A): 2 out of 9 assignments used, quality = 0.84: HA LEU 65 + QE PHE 47 OK 61 63 98 100 1.9-3.9 102/2.2=74, 3.0/315=66...(11) HA GLN 91 + QE PHE 47 OK 59 73 83 98 3.4-4.6 2.9/98=56, 2.5/314=38...(9) HA LEU 89 - QE PHE 47 far 0 97 0 - 6.2-7.3 HA GLN 91 - QE PHE 347 far 0 73 0 - 7.0-20.1 HA LEU 89 - QE PHE 347 far 0 97 0 - 8.1-17.2 HA LEU 65 - QE PHE 347 far 0 63 0 - 8.1-18.2 HA GLN 59 - QE PHE 347 far 0 97 0 - 8.2-15.3 HA GLN 82 - QE PHE 347 far 0 99 0 - 9.3-23.5 HA GLN 59 - QE PHE 47 far 0 97 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 95 from c13ar.peaks (3.73, 7.37, 131.27 ppm; 3.94 A): 1 out of 5 assignments used, quality = 0.96: HA VAL 88 + QE PHE 47 OK 96 96 100 100 2.2-3.1 88/2.2=82, 3154=76...(16) HA2 GLY 94 - QE PHE 347 far 0 60 0 - 6.7-20.8 HA VAL 88 - QE PHE 347 far 0 96 0 - 7.8-16.9 HA2 GLY 94 - QE PHE 47 far 0 60 0 - 8.0-9.9 HA LEU 93 - QE PHE 47 far 0 73 0 - 8.8-10.2 Violated in 0 structures by 0.00 A. Peak 96 from c13ar.peaks (8.60, 7.24, 132.05 ppm; 4.09 A): 1 out of 5 assignments used, quality = 0.96: H CYS 69 + QD PHE 47 OK 96 97 100 100 2.4-3.3 200=76, 91/2.2=65...(12) H LEU 65 - QD PHE 47 far 0 60 0 - 4.8-5.8 H LEU 65 - QD PHE 347 far 0 60 0 - 7.0-17.7 H CYS 69 - QD PHE 347 far 0 97 0 - 8.3-21.9 H GLU 60 - QD PHE 347 far 0 81 0 - 10.0-16.9 Violated in 0 structures by 0.00 A. Peak 97 from c13ar.peaks (7.96, 7.24, 132.05 ppm; 5.50 A increased from 4.68 A): 1 out of 5 assignments used, quality = 0.93: H ARG 70 + QD PHE 47 OK 93 100 95 98 5.0-5.9 194/96=83, 4.7/2547=56...(6) H LEU 73 - QD PHE 47 far 0 60 0 - 6.7-7.7 H ARG 70 - QD PHE 347 far 0 100 0 - 8.3-22.2 H GLU 41 - QD PHE 47 far 0 100 0 - 9.1-10.0 H ALA 115 - QD PHE 347 far 0 90 0 - 9.2-20.3 Violated in 16 structures by 0.15 A. Peak 98 from c13ar.peaks (7.95, 7.37, 131.27 ppm; 4.60 A): 1 out of 5 assignments used, quality = 0.61: H GLN 91 + QE PHE 47 OK 61 63 98 99 3.0-4.5 1150/2.2=51, 3.1/314=39...(13) H ARG 70 - QE PHE 47 far 0 90 0 - 5.5-6.4 H ARG 70 - QE PHE 347 far 0 90 0 - 8.1-20.4 H ALA 115 - QE PHE 347 far 0 100 0 - 8.5-19.0 H GLN 91 - QE PHE 347 far 0 63 0 - 9.6-18.5 Violated in 0 structures by 0.00 A. Peak 99 from c13ar.peaks (7.37, 7.24, 132.05 ppm; 2.76 A): 1 out of 7 assignments used, quality = 1.00: QE PHE 47 + QD PHE 47 OK 100 100 100 100 2.2-2.2 2.2=100 HH2 TRP 72 - QD PHE 47 far 0 60 0 - 4.3-6.1 H GLU 67 - QD PHE 47 far 0 85 0 - 4.4-5.6 H GLU 67 - QD PHE 347 far 0 85 0 - 5.3-19.2 H TRP 72 - QD PHE 47 far 0 76 0 - 6.2-7.1 HZ2 TRP 72 - QD PHE 47 far 0 100 0 - 6.3-7.9 QE PHE 47 - QD PHE 347 far 0 100 0 - 8.9-18.5 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 far 0 100 0 - 8.9-18.5 Violated in 0 structures by 0.00 A. Peak 101 from c13ar.peaks (4.44, 7.24, 132.05 ppm; 3.53 A): 1 out of 2 assignments used, quality = 0.96: HA PHE 47 + QD PHE 47 OK 96 98 100 98 2.5-3.4 3.7=86, 3.0/131=42...(7) HA GLU 41 - QD PHE 47 far 0 63 0 - 7.0-8.5 Violated in 0 structures by 0.00 A. Peak 102 from c13ar.peaks (3.94, 7.24, 132.05 ppm; 4.08 A): 1 out of 8 assignments used, quality = 0.75: HA LEU 65 + QD PHE 47 OK 75 76 100 99 2.0-3.3 2386=55, 3.0/302=52...(12) HA GLN 91 - QD PHE 47 far 2 60 3 - 4.5-6.5 HA GLN 82 - QD PHE 347 far 0 96 0 - 7.5-25.0 HA LEU 89 - QD PHE 347 far 0 100 0 - 7.5-18.9 HA LEU 89 - QD PHE 47 far 0 100 0 - 8.2-9.4 HA LEU 65 - QD PHE 347 far 0 76 0 - 8.6-19.8 HA GLN 91 - QD PHE 347 far 0 60 0 - 8.7-21.1 HA GLN 59 - QD PHE 347 far 0 92 0 - 9.8-16.2 Violated in 0 structures by 0.00 A. Peak 103 from c13ar.peaks (3.78, 7.24, 132.05 ppm; 5.30 A increased from 4.24 A): 2 out of 18 assignments used, quality = 0.95: HA ARG 66 + QD PHE 47 OK 80 81 100 99 3.1-5.6 8158/96=64, 3844/3165=59...(10) HA LEU 45 + QD PHE 47 OK 76 90 98 87 4.6-5.7 1958/4.2=60, 673/131=58 HA LEU 84 - QD PHE 47 far 7 90 8 - 5.5-6.5 HA ARG 66 - QD PHE 347 far 0 81 0 - 5.9-19.2 HA LEU 62 - QD PHE 47 far 0 100 0 - 6.5-8.5 HA GLU 113 - QD PHE 347 far 0 85 0 - 6.7-17.1 HA3 GLY 94 - QD PHE 47 far 0 98 0 - 6.7-10.0 HD3 PRO 112 - QD PHE 347 far 0 65 0 - 6.7-18.9 HA LEU 62 - QD PHE 347 far 0 100 0 - 7.1-15.6 HD3 PRO 112 - QD PHE 47 far 0 65 0 - 7.9-10.9 HA3 GLY 94 - QD PHE 347 far 0 98 0 - 7.9-21.5 HA2 GLY 94 - QD PHE 347 far 0 78 0 - 8.1-21.5 HA2 GLY 94 - QD PHE 47 far 0 78 0 - 8.1-11.5 HA LYS 80 - QD PHE 347 far 0 97 0 - 8.7-22.4 HA LEU 84 - QD PHE 347 far 0 90 0 - 9.0-20.6 HA GLU 113 - QD PHE 47 far 0 85 0 - 9.4-15.2 HA LYS 80 - QD PHE 47 far 0 97 0 - 9.5-10.8 HA LEU 93 - QD PHE 47 far 0 65 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 104 from c13ar.peaks (7.92, 7.18, 126.87 ppm; 4.34 A): 0 out of 0 assignments used, quality = 0.00: Peak 105 from c13ar.peaks (7.05, 6.92, 131.53 ppm; 2.49 A): 1 out of 4 assignments used, quality = 1.00: QE PHE 92 + QD PHE 92 OK 100 100 100 100 2.2-2.2 2.2=100 HD2 HIS 51 - QD PHE 392 far 4 89 5 - 2.3-15.8 QE PHE 92 - QD PHE 392 far 0 100 0 - 4.8-8.3 HD2 HIS 51 - QD PHE 92 far 0 89 0 - 6.2-10.9 Violated in 0 structures by 0.00 A. Peak 106 from c13ar.peaks (8.13, 6.92, 131.53 ppm; 4.21 A): 2 out of 8 assignments used, quality = 1.00: H LEU 93 + QD PHE 92 OK 100 100 100 100 1.8-3.3 440=100, 444/2.5=80...(23) H LEU 62 + QD PHE 92 OK 66 98 68 99 1.4-5.3 187/2.2=54, 2.9/1852=47...(18) H LEU 62 - QD PHE 392 far 2 98 3 - 4.7-10.1 HE1 HIS 51 - QD PHE 392 far 0 60 0 - 5.1-16.7 H GLN 64 - QD PHE 92 far 0 100 0 - 5.2-8.4 H GLN 64 - QD PHE 392 far 0 100 0 - 6.2-11.1 H LEU 93 - QD PHE 392 far 0 100 0 - 6.6-12.9 HE1 HIS 51 - QD PHE 92 far 0 60 0 - 9.5-13.4 Violated in 0 structures by 0.00 A. Peak 107 from c13ar.peaks (3.78, 6.92, 131.53 ppm; 3.97 A): 3 out of 16 assignments used, quality = 0.90: HA LEU 93 + QD PHE 92 OK 65 65 100 99 1.8-3.3 3.0/440=59, 3.8/3289=34...(18) HA LEU 62 + QD PHE 92 OK 64 100 65 98 1.6-5.1 779/2308=51, 1852=48...(16) HD3 PRO 112 + QD PHE 92 OK 21 65 40 80 3.2-6.7 3.0/152=38, 3.6/108=27...(8) HA3 GLY 94 - QD PHE 392 far 10 98 10 - 2.0-15.8 HA GLU 113 - QD PHE 92 far 8 85 10 - 4.2-6.8 HA2 GLY 94 - QD PHE 392 far 4 78 5 - 1.3-15.9 HA LEU 62 - QD PHE 392 far 2 100 3 - 4.5-9.3 HA3 GLY 94 - QD PHE 92 far 0 98 0 - 5.1-6.9 HA2 GLY 94 - QD PHE 92 far 0 78 0 - 5.3-6.8 HA GLU 113 - QD PHE 392 far 0 85 0 - 5.4-13.1 HA LEU 93 - QD PHE 392 far 0 65 0 - 5.7-13.0 HA VAL 104 - QD PHE 92 far 0 87 0 - 6.8-9.3 HD3 PRO 112 - QD PHE 392 far 0 65 0 - 7.7-13.2 HA ARG 66 - QD PHE 92 far 0 81 0 - 8.0-9.8 HA ARG 66 - QD PHE 392 far 0 81 0 - 9.0-13.8 HA LEU 84 - QD PHE 92 far 0 90 0 - 9.5-11.2 Violated in 0 structures by 0.00 A. Peak 108 from c13ar.peaks (3.98, 6.92, 131.53 ppm; 3.39 A): 2 out of 14 assignments used, quality = 0.99: HA PHE 92 + QD PHE 92 OK 94 96 100 99 1.9-3.3 3.7=76, 2394/8289=38...(17) HA PRO 112 + QD PHE 92 OK 89 100 93 97 1.4-3.9 111/2.2=34, 3744/3200=32...(18) HA GLN 59 - QD PHE 92 poor 14 71 30 64 2.3-6.1 111/2.2=23, 877/186=14...(13) HA GLN 59 - QD PHE 392 far 11 71 15 - 2.8-12.7 HA GLN 91 - QD PHE 392 far 0 97 0 - 5.5-14.8 HB3 SER 111 - QD PHE 92 far 0 95 0 - 5.7-8.8 HA PHE 92 - QD PHE 392 far 0 96 0 - 5.9-10.8 HA GLN 91 - QD PHE 92 far 0 97 0 - 6.0-6.7 HA PRO 112 - QD PHE 392 far 0 100 0 - 6.7-11.7 HA ILE 100 - QD PHE 92 far 0 57 0 - 7.1-10.5 HA GLN 105 - QD PHE 92 far 0 99 0 - 7.4-9.9 HB3 SER 111 - QD PHE 392 far 0 95 0 - 9.8-16.8 QA GLY 121 - QD PHE 92 far 0 100 0 - 9.9-11.4 HA ILE 100 - QD PHE 392 far 0 57 0 - 9.9-17.1 Violated in 0 structures by 0.00 A. Peak 109 from c13ar.peaks (6.55, 7.05, 131.01 ppm; 5.05 A increased from 4.04 A): 1 out of 2 assignments used, quality = 0.91: QE TYR 52 + QE PHE 92 OK 91 93 98 100 2.6-5.5 115/2.2=89, 240/167=69...(12) QE TYR 52 - QE PHE 392 far 2 93 3 - 3.4-8.7 Violated in 2 structures by 0.03 A. Peak 110 from c13ar.peaks (4.63, 7.05, 131.01 ppm; 4.46 A): 1 out of 2 assignments used, quality = 0.85: HA PRO 58 + QE PHE 92 OK 85 87 98 100 2.9-4.6 116/2.2=68, 2.3/156=66...(17) HA PRO 58 - QE PHE 392 far 0 87 0 - 6.5-9.7 Violated in 2 structures by 0.04 A. Peak 111 from c13ar.peaks (3.97, 7.05, 131.01 ppm; 3.44 A): 2 out of 12 assignments used, quality = 0.81: HA PRO 112 + QE PHE 92 OK 65 97 75 90 2.6-4.9 108/2.2=27, 3746/166=25...(15) HA GLN 59 + QE PHE 92 OK 44 95 55 84 1.2-4.8 2197/162=30, 877/187=27...(14) HA GLN 59 - QE PHE 392 far 17 95 18 - 2.8-11.2 HA PHE 92 - QE PHE 92 far 0 73 0 - 4.2-5.0 HA PHE 92 - QE PHE 392 far 0 73 0 - 4.5-11.1 HA GLN 91 - QE PHE 392 far 0 100 0 - 6.0-15.3 HB3 SER 111 - QE PHE 92 far 0 71 0 - 6.9-9.5 HA PRO 112 - QE PHE 392 far 0 97 0 - 7.1-10.2 HA GLN 105 - QE PHE 92 far 0 100 0 - 7.2-9.7 HA GLN 91 - QE PHE 92 far 0 100 0 - 8.0-8.7 QA GLY 121 - QE PHE 92 far 0 99 0 - 8.3-9.8 QA GLY 106 - QE PHE 92 far 0 89 0 - 9.8-11.3 Violated in 3 structures by 0.05 A. Peak 112 from c13ar.peaks (3.78, 7.05, 131.01 ppm; 5.11 A increased from 4.08 A): 3 out of 14 assignments used, quality = 0.96: HA LEU 62 + QE PHE 92 OK 77 100 78 100 2.4-6.0 1852/2.2=77, 779/166=73...(12) HA LEU 93 + QE PHE 92 OK 65 65 100 100 2.1-4.9 3.8/164=83, ~440=57...(10) HA GLU 113 + QE PHE 92 OK 43 85 58 89 3.6-6.5 3842/162=67, 8156/166=31...(7) HA3 GLY 94 - QE PHE 392 far 12 98 13 - 3.4-15.8 HD3 PRO 112 - QE PHE 92 far 11 65 18 - 5.1-8.0 HA2 GLY 94 - QE PHE 392 far 10 78 13 - 2.3-15.8 HA LEU 62 - QE PHE 392 far 5 100 5 - 5.3-9.4 HA LEU 93 - QE PHE 392 far 3 65 5 - 4.4-13.3 HA GLU 113 - QE PHE 392 far 2 85 3 - 4.7-11.7 HA VAL 104 - QE PHE 92 far 0 87 0 - 5.8-8.4 HA2 GLY 94 - QE PHE 92 far 0 78 0 - 6.2-8.3 HA3 GLY 94 - QE PHE 92 far 0 98 0 - 6.6-8.8 HD3 PRO 112 - QE PHE 392 far 0 65 0 - 8.0-12.2 HA ARG 66 - QE PHE 92 far 0 81 0 - 9.6-11.1 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 4 assignments used, quality = 1.00: QE PHE 92 + HZ PHE 92 OK 100 100 100 100 2.2-2.2 2.2=100 HD2 HIS 51 - HZ PHE 392 far 2 89 3 - 3.0-15.7 QE PHE 92 - HZ PHE 392 far 0 100 0 - 6.0-8.9 HD2 HIS 51 - HZ PHE 92 far 0 89 0 - 7.5-12.8 Violated in 0 structures by 0.00 A. Peak 114 from c13ar.peaks (6.90, 7.05, 131.01 ppm; 2.40 A): 2 out of 11 assignments used, quality = 1.00: HZ PHE 92 + QE PHE 92 OK 99 99 100 100 2.2-2.2 2.2=100 QD PHE 92 + QE PHE 92 OK 87 87 100 100 2.2-2.2 2.2=100 HE22 GLN 59 - QE PHE 92 far 5 93 5 - 3.0-6.1 HE22 GLN 59 - QE PHE 392 far 2 93 3 - 2.9-12.1 QD PHE 92 - QE PHE 392 far 0 87 0 - 4.8-8.3 HE22 GLN 64 - QE PHE 392 far 0 60 0 - 5.0-14.5 H PHE 50 - QE PHE 392 far 0 100 0 - 5.7-15.7 HZ PHE 92 - QE PHE 392 far 0 99 0 - 6.0-8.9 HE22 GLN 107 - QE PHE 92 far 0 100 0 - 7.9-10.3 HE22 GLN 64 - QE PHE 92 far 0 60 0 - 8.4-11.0 H PHE 50 - QE PHE 92 far 0 100 0 - 8.4-11.7 Violated in 0 structures by 0.00 A. Peak 115 from c13ar.peaks (6.55, 6.89, 128.40 ppm; 4.30 A): 1 out of 2 assignments used, quality = 0.58: QE TYR 52 + HZ PHE 92 OK 58 93 63 99 1.9-5.8 109/2.2=55, 46/116=53...(11) QE TYR 52 - HZ PHE 392 far 2 93 3 - 3.1-9.2 Violated in 10 structures by 0.35 A. Peak 116 from c13ar.peaks (4.62, 6.89, 128.40 ppm; 4.37 A): 1 out of 2 assignments used, quality = 0.92: HA PRO 58 + HZ PHE 92 OK 92 99 93 100 2.6-5.1 2.3/170=86, 2.3/168=86...(12) HA PRO 58 - HZ PHE 392 far 0 99 0 - 7.3-10.2 Violated in 3 structures by 0.11 A. Peak 117 from c13ar.peaks (3.93, 6.89, 128.40 ppm; 3.47 A): 2 out of 8 assignments used, quality = 0.95: HA ALA 116 + HZ PHE 92 OK 94 97 98 99 1.2-3.4 2.1/176=58, 8252/170=35...(17) HA GLN 59 + HZ PHE 92 OK 20 81 35 73 2.4-5.1 5.0/170=28, 5.0/168=28...(11) HA GLN 59 - HZ PHE 392 far 2 81 3 - 3.6-12.5 HA ALA 115 - HZ PHE 92 far 0 100 0 - 4.7-7.9 HA LEU 89 - HZ PHE 92 far 0 100 0 - 6.9-9.1 HA ALA 116 - HZ PHE 392 far 0 97 0 - 8.7-12.0 HA LEU 65 - HZ PHE 92 far 0 89 0 - 9.4-12.5 HA LEU 89 - HZ PHE 392 far 0 100 0 - 9.7-14.5 Violated in 0 structures by 0.00 A. Peak 119 from c13ar.peaks (7.12, 7.36, 113.93 ppm; 4.37 A increased from 3.68 A): 1 out of 2 assignments used, quality = 0.89: HZ3 TRP 72 + HZ2 TRP 72 OK 89 89 100 100 4.3-4.3 4.3=100 HE3 TRP 72 - HZ2 TRP 72 far 0 100 0 - 5.0-5.0 Violated in 0 structures by 0.00 A. Peak 120 from c13ar.peaks (4.51, 7.40, 125.83 ppm; 3.94 A): 1 out of 2 assignments used, quality = 0.79: HA LEU 87 + HH2 TRP 72 OK 79 96 100 83 2.9-3.8 847/204=59, 4.0/205=44...(4) HA CYS 49 - HH2 TRP 372 far 0 78 0 - 9.2-31.9 Violated in 0 structures by 0.00 A. Peak 121 from c13ar.peaks (4.50, 7.36, 113.93 ppm; 4.43 A): 0 out of 1 assignment used, quality = 0.00: HA LEU 87 - HZ2 TRP 72 far 0 100 0 - 5.0-5.9 Violated in 20 structures by 0.97 A. Peak 122 from c13ar.peaks (3.31, 7.11, 120.14 ppm; 3.77 A): 1 out of 1 assignment used, quality = 0.95: HB2 TRP 72 + HE3 TRP 72 OK 95 97 100 98 3.1-3.7 4.2=74, 1.8/124=72...(7) Violated in 0 structures by 0.00 A. Peak 123 from c13ar.peaks (3.12, 7.11, 120.14 ppm; 3.94 A): 1 out of 1 assignment used, quality = 0.85: HA CYS 69 + HE3 TRP 72 OK 85 98 100 86 2.1-3.2 213/2.5=52, 2553/124=38...(5) Violated in 0 structures by 0.00 A. Peak 124 from c13ar.peaks (2.77, 7.11, 120.14 ppm; 3.85 A): 1 out of 1 assignment used, quality = 0.98: HB3 TRP 72 + HE3 TRP 72 OK 98 99 100 99 2.4-2.7 4.2=80, 1.8/122=77...(9) Violated in 0 structures by 0.00 A. Peak 125 from c13ar.peaks (1.62, 7.11, 120.14 ppm; 4.53 A): 1 out of 10 assignments used, quality = 0.92: QB ALA 43 + HE3 TRP 72 OK 92 98 100 93 2.8-4.6 2633/124=58, 2635/122=51...(5) QG ARG 48 - HE3 TRP 72 far 8 100 8 - 4.8-8.6 HG2 LYS 80 - HE3 TRP 372 far 0 100 0 - 6.2-26.7 QG ARG 46 - HE3 TRP 72 far 0 60 0 - 6.3-9.9 HG LEU 45 - HE3 TRP 72 far 0 100 0 - 6.8-10.3 QG ARG 66 - HE3 TRP 372 far 0 65 0 - 7.2-19.0 QG ARG 66 - HE3 TRP 72 far 0 65 0 - 9.1-10.3 QB ALA 95 - HE3 TRP 72 far 0 99 0 - 9.6-13.0 QG ARG 48 - HE3 TRP 372 far 0 100 0 - 9.8-28.0 Violated in 1 structures by 0.01 A. Peak 127 from c13ar.peaks (10.33, 7.18, 126.87 ppm; 3.17 A): 1 out of 1 assignment used, quality = 1.00: HE1 TRP 72 + HD1 TRP 72 OK 100 100 100 100 2.6-2.6 2.6=100 Violated in 0 structures by 0.00 A. Peak 128 from c13ar.peaks (10.33, 7.36, 113.93 ppm; 3.83 A): 1 out of 1 assignment used, quality = 1.00: HE1 TRP 72 + HZ2 TRP 72 OK 100 100 100 100 2.8-2.8 2.8=100 Violated in 0 structures by 0.00 A. Peak 129 from c13ar.peaks (9.18, 6.92, 131.53 ppm; 4.44 A): 1 out of 2 assignments used, quality = 0.78: H PHE 92 + QD PHE 92 OK 78 78 100 100 3.7-4.2 4.5=93, 3250/2.5=77...(16) H PHE 92 - QD PHE 392 far 0 78 0 - 6.7-11.9 Violated in 0 structures by 0.00 A. Peak 130 from c13ar.peaks (7.76, 7.05, 131.01 ppm; 5.34 A increased from 4.49 A): 3 out of 8 assignments used, quality = 1.00: H ALA 117 + QE PHE 92 OK 100 100 100 100 4.2-5.2 1294/162=86, 533/964=73...(8) H ALA 61 + QE PHE 92 OK 46 57 83 97 2.9-6.3 4.6/187=57, 2.9/158=56...(10) H GLY 94 + QE PHE 92 OK 36 90 40 100 5.3-7.1 4.6/164=77, 1181/165=51...(10) H ALA 61 - QE PHE 392 poor 11 57 20 - 4.5-9.2 H GLY 94 - QE PHE 392 far 9 90 10 - 4.0-14.2 H ALA 117 - QE PHE 392 far 0 100 0 - 7.2-13.1 H GLU 90 - QE PHE 92 far 0 96 0 - 8.0-9.4 H GLU 90 - QE PHE 392 far 0 96 0 - 8.9-14.8 Violated in 0 structures by 0.00 A. Peak 131 from c13ar.peaks (7.88, 7.05, 131.01 ppm; 5.50 A increased from 4.57 A): 1 out of 2 assignments used, quality = 0.68: H VAL 119 + QE PHE 92 OK 68 68 100 100 4.1-5.3 4.0/163=86, 582=67...(9) H VAL 119 - QE PHE 392 far 0 68 0 - 9.8-13.0 Violated in 0 structures by 0.00 A. Peak 132 from c13ar.peaks (8.11, 7.05, 131.01 ppm; 4.98 A increased from 4.42 A): 2 out of 8 assignments used, quality = 1.00: H LEU 62 + QE PHE 92 OK 99 99 100 100 2.0-4.9 187=97, 888/166=61...(21) H LEU 93 + QE PHE 92 OK 76 78 98 100 3.4-5.5 440/2.2=73, 4.4/164=71...(16) H LEU 62 - QE PHE 392 far 17 99 18 - 3.8-9.0 H GLN 64 - QE PHE 392 far 2 89 3 - 4.7-11.7 H LEU 93 - QE PHE 392 far 2 78 3 - 5.6-12.8 H GLN 64 - QE PHE 92 far 0 89 0 - 6.4-8.8 H ALA 102 - QE PHE 92 far 0 57 0 - 7.4-10.0 H ALA 102 - QE PHE 392 far 0 57 0 - 8.8-18.1 Violated in 0 structures by 0.00 A. Peak 133 from c13ar.peaks (8.50, 7.05, 131.01 ppm; 4.67 A): 2 out of 8 assignments used, quality = 0.99: H ALA 116 + QE PHE 92 OK 97 97 100 100 2.2-4.1 964=82, 2.9/162=80...(20) H GLN 59 + QE PHE 92 OK 69 99 70 100 2.3-5.7 3.6/110=62, 3.9/156=52...(17) H GLN 59 - QE PHE 392 poor 11 99 33 35 3.9-11.7 1672/8146=16, 842/2302=8...(8) H GLN 101 - QE PHE 92 far 0 100 0 - 5.5-8.3 H ALA 116 - QE PHE 392 far 0 97 0 - 6.9-11.6 H LEU 89 - QE PHE 92 far 0 96 0 - 7.0-9.1 H GLN 101 - QE PHE 392 far 0 100 0 - 7.6-15.6 H LEU 89 - QE PHE 392 far 0 96 0 - 9.0-13.4 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 72 far 7 100 8 - 4.2-8.1 Violated in 19 structures by 2.16 A. Peak 135 from c13ar.peaks (10.33, 7.40, 125.83 ppm; 5.05 A): 1 out of 1 assignment used, quality = 1.00: HE1 TRP 72 + HH2 TRP 72 OK 100 100 100 100 5.0-5.0 5.0=100 Violated in 0 structures by 0.00 A. Peak 136 from c13ar.peaks (7.96, 7.11, 120.14 ppm; 4.59 A): 0 out of 2 assignments used, quality = 0.00: H ARG 70 - HE3 TRP 72 far 0 100 0 - 5.6-6.6 H GLU 41 - HE3 TRP 72 far 0 100 0 - 6.7-7.8 Violated in 20 structures by 1.39 A. Peak 137 from c13ar.peaks (8.04, 7.11, 120.14 ppm; 4.64 A): 0 out of 2 assignments used, quality = 0.00: H CYS 49 - HE3 TRP 72 far 0 90 0 - 7.5-9.0 H LEU 84 - HE3 TRP 72 far 0 100 0 - 8.1-9.0 Violated in 20 structures by 2.90 A. Peak 138 from c13ar.peaks (4.21, 7.36, 113.93 ppm; 4.79 A): 0 out of 3 assignments used, quality = 0.00: HA LEU 86 - HZ2 TRP 72 far 0 76 0 - 5.7-6.6 HA GLU 76 - HZ2 TRP 372 far 0 83 0 - 7.2-29.5 HA GLU 67 - HZ2 TRP 372 far 0 100 0 - 8.5-27.2 Violated in 20 structures by 1.34 A. Peak 139 from c13ar.peaks (4.06, 7.36, 113.93 ppm; 4.98 A): 0 out of 3 assignments used, quality = 0.00: HA GLU 85 - HZ2 TRP 72 far 0 97 0 - 8.5-9.3 HA GLU 90 - HZ2 TRP 72 far 0 71 0 - 9.2-11.3 HA ALA 43 - HZ2 TRP 72 far 0 92 0 - 10.0-11.6 Violated in 20 structures by 3.12 A. Peak 140 from c13ar.peaks (6.56, 6.92, 131.53 ppm; 4.66 A): 0 out of 2 assignments used, quality = 0.00: QE TYR 52 - QD PHE 92 far 7 92 8 - 3.1-6.9 QE TYR 52 - QD PHE 392 far 2 92 3 - 4.6-10.2 Violated in 18 structures by 1.22 A. Peak 141 from c13ar.peaks (3.08, 6.92, 131.53 ppm; 3.42 A): 1 out of 6 assignments used, quality = 0.83: HB2 PHE 92 + QD PHE 92 OK 83 83 100 100 2.3-2.8 2.5=100 HD2 ARG 66 - QD PHE 92 far 0 99 0 - 5.7-12.0 HB2 CYS 49 - QD PHE 392 far 0 100 0 - 6.8-19.3 HD2 ARG 66 - QD PHE 392 far 0 99 0 - 7.2-16.4 HB2 PHE 92 - QD PHE 392 far 0 83 0 - 7.6-11.1 HE2 LYS 80 - QD PHE 392 far 0 100 0 - 9.0-21.6 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 92 far 2 100 3 - 5.0-8.0 HG3 GLU 60 - QD PHE 392 far 0 63 0 - 6.0-12.3 HG3 GLU 60 - QD PHE 92 far 0 63 0 - 6.2-9.6 QB GLN 107 - QD PHE 92 far 0 65 0 - 7.1-9.0 HB VAL 88 - QD PHE 392 far 0 100 0 - 7.1-12.7 HB2 LEU 87 - QD PHE 92 far 0 100 0 - 8.3-11.3 QG GLU 99 - QD PHE 92 far 0 96 0 - 9.0-12.1 QG GLU 99 - QD PHE 392 far 0 96 0 - 9.6-17.3 Violated in 20 structures by 1.09 A. Peak 143 from c13ar.peaks (2.33, 7.22, 131.53 ppm; 4.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 144 from c13ar.peaks (1.91, 6.92, 131.53 ppm; 3.96 A increased from 3.52 A): 3 out of 13 assignments used, quality = 0.99: HB3 PRO 112 + QD PHE 92 OK 94 100 95 99 1.7-4.6 8266/8215=50, 1.8/152=47...(20) QB ALA 61 + QD PHE 92 OK 72 89 85 96 1.5-4.8 158/2.2=42, 1598/8289=41...(17) HB2 LEU 93 + QD PHE 92 OK 43 83 53 98 3.1-5.5 4.0/440=46, 3.1/3289=39...(13) HB3 PRO 109 - QD PHE 92 far 0 73 0 - 5.1-7.1 HB2 LEU 93 - QD PHE 392 far 0 83 0 - 5.5-14.8 HG LEU 118 - QD PHE 92 far 0 73 0 - 5.7-7.3 HB3 PRO 112 - QD PHE 392 far 0 100 0 - 5.8-10.8 QB ALA 61 - QD PHE 392 far 0 89 0 - 6.0-7.9 HB3 GLU 113 - QD PHE 92 far 0 99 0 - 6.4-8.8 HB3 GLU 113 - QD PHE 392 far 0 99 0 - 6.8-15.1 HB3 GLU 81 - QD PHE 392 far 0 60 0 - 7.6-20.4 HB3 ARG 103 - QD PHE 92 far 0 99 0 - 9.0-12.4 HB3 GLU 81 - QD PHE 92 far 0 60 0 - 9.3-13.4 Violated in 0 structures by 0.00 A. Peak 145 from c13ar.peaks (1.41, 6.92, 131.53 ppm; 3.50 A increased from 3.29 A): 2 out of 5 assignments used, quality = 0.97: QB ALA 115 + QD PHE 92 OK 90 99 93 99 1.8-3.5 1687=89, 1688/2.2=54...(16) HG LEU 62 + QD PHE 92 OK 66 83 80 99 1.2-4.3 2.1/2308=50, ~166=27...(25) HG LEU 62 - QD PHE 392 far 10 83 13 - 2.5-10.3 QB ALA 115 - QD PHE 392 far 0 99 0 - 7.8-11.4 QB ALA 55 - QD PHE 392 far 0 83 0 - 9.1-14.5 Violated in 0 structures by 0.00 A. Peak 147 from c13ar.peaks (0.29, 6.92, 131.53 ppm; 3.74 A): 2 out of 3 assignments used, quality = 1.00: QD2 LEU 62 + QD PHE 92 OK 100 100 100 100 1.3-3.7 2308=82, 166/2.2=48...(26) QD2 LEU 62 + QD PHE 392 OK 22 100 23 100 3.6-6.9 8215=97, 8216/2.2=66...(17) QD1 LEU 73 - QD PHE 92 far 0 99 0 - 9.3-10.8 Violated in 0 structures by 0.00 A. Peak 148 from c13ar.peaks (0.54, 6.92, 131.53 ppm; 3.90 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 96 + QD PHE 92 OK 100 100 100 100 2.0-4.2 165/2.2=70, 3353=50...(23) QD1 LEU 96 - QD PHE 392 far 0 100 0 - 6.9-11.0 Violated in 3 structures by 0.03 A. Peak 149 from c13ar.peaks (0.77, 6.92, 131.53 ppm; 3.73 A increased from 3.14 A): 2 out of 4 assignments used, quality = 0.95: QD1 LEU 65 + QD PHE 92 OK 83 83 100 100 2.1-3.8 8289=79, 2.1/2402=55...(21) QD2 LEU 93 + QD PHE 92 OK 69 73 95 99 2.0-4.1 164/2.2=76, 3318/148=45...(13) QD2 LEU 93 - QD PHE 392 far 0 73 0 - 5.7-12.4 QD1 LEU 65 - QD PHE 392 far 0 83 0 - 6.0-8.3 Violated in 0 structures by 0.00 A. Peak 150 from c13ar.peaks (0.91, 6.92, 131.53 ppm; 4.66 A increased from 3.72 A): 3 out of 14 assignments used, quality = 1.00: QG1 VAL 88 + QD PHE 92 OK 100 100 100 100 2.4-5.1 2760=82, 8282/8289=68...(14) QD1 LEU 93 + QD PHE 92 OK 39 63 63 100 2.6-5.7 ~164=67, 2.1/3289=62...(13) HB3 LEU 96 + QD PHE 92 OK 26 95 28 100 2.4-7.6 3.1/148=76, 3.1/153=60...(12) QG2 ILE 100 - QD PHE 92 far 15 99 15 - 3.9-6.9 QD1 LEU 118 - QD PHE 92 far 11 71 15 - 4.7-6.6 QD1 ILE 100 - QD PHE 92 far 2 65 3 - 5.2-8.2 QG1 VAL 88 - QD PHE 392 far 0 100 0 - 5.3-9.4 QD1 ILE 100 - QD PHE 392 far 0 65 0 - 5.4-12.0 QD2 LEU 118 - QD PHE 92 far 0 99 0 - 5.6-7.7 HB3 LEU 96 - QD PHE 392 far 0 95 0 - 6.1-14.3 QD1 LEU 93 - QD PHE 392 far 0 63 0 - 6.6-13.1 QG2 ILE 100 - QD PHE 392 far 0 99 0 - 7.1-12.0 QD2 LEU 86 - QD PHE 92 far 0 89 0 - 9.4-11.6 QD2 LEU 118 - QD PHE 392 far 0 99 0 - 9.9-14.8 Violated in 0 structures by 0.00 A. Peak 151 from c13ar.peaks (1.07, 6.92, 131.53 ppm; 5.17 A increased from 4.13 A): 1 out of 4 assignments used, quality = 0.65: QG1 VAL 119 + QD PHE 92 OK 65 65 100 99 3.2-4.9 3973/2.2=65, 3319/148=63...(12) QD1 LEU 68 - QD PHE 92 far 0 83 0 - 7.3-9.1 QG1 VAL 119 - QD PHE 392 far 0 65 0 - 7.7-11.0 QD1 LEU 68 - QD PHE 392 far 0 83 0 - 8.2-12.6 Violated in 0 structures by 0.00 A. Peak 152 from c13ar.peaks (2.08, 6.92, 131.53 ppm; 4.22 A): 2 out of 16 assignments used, quality = 0.94: HB2 PRO 112 + QD PHE 92 OK 90 93 98 99 2.1-4.8 2266/2308=46, 2.3/108=39...(19) HB3 PRO 58 + QD PHE 92 OK 34 98 35 99 3.6-6.1 170/3.8=59, 2175/2.2=52...(17) QB GLN 59 - QD PHE 392 lone 6 68 50 18 1.4-13.1 2.5/2221=4, 159/2.2=3...(7) QB GLN 59 - QD PHE 92 far 5 68 8 - 4.1-7.5 HB2 PRO 112 - QD PHE 392 far 2 93 3 - 4.4-10.8 HG2 PRO 109 - QD PHE 92 far 0 78 0 - 5.0-6.6 HG3 PRO 97 - QD PHE 392 far 0 90 0 - 5.3-16.5 HB3 PRO 58 - QD PHE 392 far 0 98 0 - 5.7-11.7 QB GLU 114 - QD PHE 92 far 0 57 0 - 6.1-7.6 HB2 GLN 101 - QD PHE 92 far 0 65 0 - 6.3-9.4 HG3 PRO 97 - QD PHE 92 far 0 90 0 - 7.2-11.3 QB GLN 105 - QD PHE 92 far 0 97 0 - 8.0-10.0 HB2 GLN 101 - QD PHE 392 far 0 65 0 - 8.4-17.7 HG3 PRO 98 - QD PHE 392 far 0 87 0 - 9.0-21.4 QB GLN 105 - QD PHE 392 far 0 97 0 - 9.4-17.9 QB GLU 114 - QD PHE 392 far 0 57 0 - 9.9-15.6 Violated in 0 structures by 0.00 A. Peak 153 from c13ar.peaks (-0.07, 6.92, 131.53 ppm; 4.82 A increased from 4.53 A): 1 out of 2 assignments used, quality = 0.96: QD2 LEU 96 + QD PHE 92 OK 96 99 98 100 2.5-4.7 2.1/148=93, 167/2.2=87...(18) QD2 LEU 96 - QD PHE 392 far 2 99 3 - 4.7-9.8 Violated in 0 structures by 0.00 A. Peak 154 from c13ar.peaks (3.08, 7.05, 131.01 ppm; 4.72 A increased from 3.78 A): 1 out of 5 assignments used, quality = 0.83: HB2 PHE 92 + QE PHE 92 OK 83 83 100 100 4.4-4.5 4.4=100 HD2 ARG 66 - QE PHE 392 far 0 99 0 - 6.8-15.8 HB2 PHE 92 - QE PHE 392 far 0 83 0 - 7.2-10.9 HD2 ARG 66 - QE PHE 92 far 0 99 0 - 7.2-12.8 HB2 CYS 49 - QE PHE 392 far 0 100 0 - 8.7-18.9 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 poor 18 65 28 - 3.6-8.1 HD3 PRO 97 - QE PHE 392 far 0 65 0 - 5.5-13.8 Violated in 20 structures by 2.77 A. Peak 156 from c13ar.peaks (2.39, 7.05, 131.01 ppm; 4.20 A): 1 out of 11 assignments used, quality = 0.97: HB2 PRO 58 + QE PHE 92 OK 97 100 98 100 2.0-4.6 168/2.2=83, 2.3/110=64...(25) HG2 GLN 101 - QE PHE 92 poor 17 92 23 80 3.4-8.4 3503/165=44...(4) HG2 GLU 60 - QE PHE 392 far 2 89 3 - 3.4-12.2 HG2 GLN 101 - QE PHE 392 far 0 92 0 - 5.3-14.9 HG2 GLU 60 - QE PHE 92 far 0 89 0 - 5.4-9.0 QG GLN 105 - QE PHE 92 far 0 97 0 - 6.1-9.5 HB2 PRO 58 - QE PHE 392 far 0 100 0 - 7.0-10.2 HG2 GLU 114 - QE PHE 92 far 0 100 0 - 7.3-9.4 HB2 PRO 98 - QE PHE 392 far 0 97 0 - 8.5-20.7 QG GLN 105 - QE PHE 392 far 0 97 0 - 9.1-17.3 HB2 PRO 98 - QE PHE 92 far 0 97 0 - 9.9-13.6 Violated in 1 structures by 0.07 A. Peak 157 from c13ar.peaks (2.28, 7.05, 131.01 ppm; 4.05 A): 2 out of 15 assignments used, quality = 0.57: HB VAL 119 + QE PHE 92 OK 37 98 38 100 3.7-5.7 2.1/163=82, 2.1/3977=48...(12) HG2 PRO 58 + QE PHE 92 OK 33 87 38 100 3.6-6.0 169/2.2=77, 2.3/156=56...(19) QG GLU 54 - QE PHE 392 far 2 92 3 - 4.5-13.6 HG2 PRO 97 - QE PHE 92 far 0 100 0 - 5.5-9.9 HG2 PRO 58 - QE PHE 392 far 0 87 0 - 5.8-12.0 QG GLU 54 - QE PHE 92 far 0 92 0 - 6.1-10.4 HG3 GLU 114 - QE PHE 92 far 0 98 0 - 6.3-8.6 QB GLN 107 - QE PHE 92 far 0 83 0 - 6.5-9.0 HB2 GLN 64 - QE PHE 392 far 0 100 0 - 6.6-13.1 HG2 PRO 97 - QE PHE 392 far 0 100 0 - 6.7-15.8 HB2 LEU 89 - QE PHE 92 far 0 95 0 - 7.3-9.8 HB2 GLN 64 - QE PHE 92 far 0 100 0 - 7.5-10.1 HG3 GLU 114 - QE PHE 392 far 0 98 0 - 9.4-15.0 HB VAL 119 - QE PHE 392 far 0 98 0 - 9.5-11.8 HB2 LEU 89 - QE PHE 392 far 0 95 0 - 9.9-14.2 Violated in 10 structures by 0.21 A. Peak 158 from c13ar.peaks (1.91, 7.05, 131.01 ppm; 4.13 A increased from 3.31 A): 2 out of 13 assignments used, quality = 0.93: QB ALA 61 + QE PHE 92 OK 87 89 100 98 2.3-4.6 1666=45, 882/187=43...(17) HB3 PRO 112 + QE PHE 92 OK 49 100 50 98 2.3-6.0 2.3/111=50, 8266/8216=45...(15) HB2 LEU 93 - QE PHE 92 far 4 83 5 - 4.3-7.4 HG LEU 118 - QE PHE 92 far 4 73 5 - 4.6-6.3 QB ALA 61 - QE PHE 392 far 0 89 0 - 5.1-6.7 HB2 LEU 93 - QE PHE 392 far 0 83 0 - 5.1-15.4 HB3 PRO 109 - QE PHE 92 far 0 73 0 - 5.6-7.5 HB3 GLU 113 - QE PHE 392 far 0 99 0 - 5.7-13.8 HB3 PRO 112 - QE PHE 392 far 0 100 0 - 5.9-9.6 HB3 GLU 113 - QE PHE 92 far 0 99 0 - 6.3-8.4 HB3 ARG 103 - QE PHE 92 far 0 99 0 - 8.0-10.8 HG LEU 122 - QE PHE 92 far 0 73 0 - 8.1-9.8 HB3 GLU 81 - QE PHE 392 far 0 60 0 - 8.5-19.2 Violated in 0 structures by 0.00 A. Peak 159 from c13ar.peaks (2.09, 7.05, 131.01 ppm; 3.99 A): 3 out of 14 assignments used, quality = 0.98: HB3 PRO 58 + QE PHE 92 OK 92 92 100 100 1.8-4.1 170/2.2=78, 1.8/156=60...(22) HB2 PRO 112 + QE PHE 92 OK 62 99 65 97 2.7-5.6 2.3/111=48, 152/2.2=44...(15) QB GLN 59 + QE PHE 92 OK 23 83 38 75 2.2-6.1 2.5/111=31, 8137/162=22...(10) QB GLN 59 - QE PHE 392 lone 7 83 50 18 1.1-11.9 152/2.2=3, 3.3/133=3...(8) HB2 PRO 112 - QE PHE 392 far 0 99 0 - 4.7-9.3 HG2 PRO 109 - QE PHE 92 far 0 90 0 - 4.8-7.5 HB3 PRO 58 - QE PHE 392 far 0 92 0 - 5.4-10.0 HG3 PRO 97 - QE PHE 92 far 0 97 0 - 5.7-10.1 HG3 PRO 97 - QE PHE 392 far 0 97 0 - 5.8-15.4 QB GLU 114 - QE PHE 92 far 0 73 0 - 6.1-7.9 QB GLN 105 - QE PHE 92 far 0 100 0 - 7.2-9.6 HG3 PRO 98 - QE PHE 392 far 0 96 0 - 8.2-20.4 QB GLN 105 - QE PHE 392 far 0 100 0 - 8.8-17.5 QB GLU 114 - QE PHE 392 far 0 73 0 - 9.3-14.1 Violated in 0 structures by 0.00 A. Peak 160 from c13ar.peaks (1.62, 7.05, 131.01 ppm; 4.75 A increased from 4.22 A): 1 out of 5 assignments used, quality = 0.89: QB ALA 95 + QE PHE 92 OK 89 98 95 96 2.8-4.8 1716/5.6=45, 3311/167=37...(17) QB ALA 95 - QE PHE 392 poor 12 98 40 31 1.4-9.2 3311/3349=13...(6) QG ARG 48 - QE PHE 392 far 0 100 0 - 8.1-17.4 QG ARG 48 - QE PHE 92 far 0 100 0 - 9.0-12.0 HG2 LYS 80 - QE PHE 392 far 0 100 0 - 9.7-19.0 Violated in 1 structures by 0.00 A. Peak 162 from c13ar.peaks (1.26, 7.05, 131.01 ppm; 3.86 A): 1 out of 6 assignments used, quality = 0.90: QB ALA 116 + QE PHE 92 OK 90 90 100 100 1.2-2.6 176/2.2=70, 1657=54...(22) QB ALA 116 - QE PHE 392 far 2 90 3 - 4.2-8.4 QG2 THR 56 - QE PHE 392 far 0 83 0 - 5.1-10.4 QG2 THR 56 - QE PHE 92 far 0 83 0 - 5.9-7.9 HG3 GLN 91 - QE PHE 92 far 0 90 0 - 6.4-9.6 HG3 GLN 91 - QE PHE 392 far 0 90 0 - 6.5-14.5 Violated in 0 structures by 0.00 A. Peak 163 from c13ar.peaks (1.10, 7.05, 131.01 ppm; 3.55 A): 1 out of 4 assignments used, quality = 1.00: QG1 VAL 119 + QE PHE 92 OK 100 100 100 100 1.8-3.1 3973=95, 174/2.2=62...(18) QG2 VAL 88 - QE PHE 92 far 0 90 0 - 6.4-8.0 QG2 VAL 88 - QE PHE 392 far 0 90 0 - 7.1-10.6 QG1 VAL 119 - QE PHE 392 far 0 100 0 - 7.8-10.1 Violated in 0 structures by 0.00 A. Peak 164 from c13ar.peaks (0.77, 7.05, 131.01 ppm; 3.36 A): 1 out of 5 assignments used, quality = 0.30: QD2 LEU 93 + QE PHE 92 OK 30 60 60 84 2.4-4.1 3318/165=32, 3290=26...(12) QD1 LEU 65 - QE PHE 92 far 5 92 5 - 3.5-5.6 QD2 LEU 93 - QE PHE 392 far 0 60 0 - 4.8-11.6 QD1 LEU 65 - QE PHE 392 far 0 92 0 - 5.6-8.9 QD1 LEU 87 - QE PHE 92 far 0 60 0 - 8.7-10.8 Violated in 19 structures by 0.88 A. Peak 165 from c13ar.peaks (0.54, 7.05, 131.01 ppm; 3.82 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 96 + QE PHE 92 OK 100 100 100 100 1.5-3.3 148/2.2=66, 3354=64...(26) QD1 LEU 96 - QE PHE 392 far 0 100 0 - 5.3-10.4 Violated in 0 structures by 0.00 A. Peak 166 from c13ar.peaks (0.29, 7.05, 131.01 ppm; 4.63 A increased from 3.90 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 62 + QE PHE 92 OK 100 100 100 100 1.6-5.0 2308/2.2=76, 8208/162=69...(25) QD2 LEU 62 - QE PHE 392 far 17 100 18 - 3.6-6.8 Violated in 3 structures by 0.04 A. Peak 167 from c13ar.peaks (-0.07, 7.05, 131.01 ppm; 4.10 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 96 + QE PHE 92 OK 100 100 100 100 1.2-3.2 3349=89, 2.1/165=78...(23) QD2 LEU 96 - QE PHE 392 far 0 100 0 - 4.7-9.0 Violated in 0 structures by 0.00 A. Peak 168 from c13ar.peaks (2.39, 6.89, 128.40 ppm; 3.63 A): 1 out of 10 assignments used, quality = 0.95: HB2 PRO 58 + HZ PHE 92 OK 95 100 95 100 2.0-3.9 1.8/170=73, 2.3/169=62...(19) HG2 GLN 101 - HZ PHE 92 far 2 92 3 - 4.0-10.0 HG2 GLU 60 - HZ PHE 392 far 2 89 3 - 3.1-14.2 HG2 GLN 101 - HZ PHE 392 far 0 92 0 - 6.2-17.3 HG2 GLU 60 - HZ PHE 92 far 0 89 0 - 6.9-10.8 QG GLN 105 - HZ PHE 92 far 0 97 0 - 7.3-11.8 HB2 PRO 58 - HZ PHE 392 far 0 100 0 - 8.4-11.2 HB2 PRO 98 - HZ PHE 392 far 0 97 0 - 8.5-23.2 HG2 GLU 114 - HZ PHE 92 far 0 100 0 - 8.8-11.3 QG GLN 105 - HZ PHE 392 far 0 97 0 - 9.8-20.0 Violated in 4 structures by 0.15 A. Peak 169 from c13ar.peaks (2.28, 6.89, 128.40 ppm; 3.74 A): 1 out of 12 assignments used, quality = 0.48: HG2 PRO 58 + HZ PHE 92 OK 48 87 55 100 2.6-5.4 2.3/170=69, 2.3/168=68...(15) HB VAL 119 - HZ PHE 92 far 17 98 18 - 3.3-5.6 QG GLU 54 - HZ PHE 392 far 2 92 3 - 3.8-14.4 HG2 PRO 97 - HZ PHE 92 far 0 100 0 - 5.4-11.4 QG GLU 54 - HZ PHE 92 far 0 92 0 - 5.9-11.7 HG2 PRO 97 - HZ PHE 392 far 0 100 0 - 6.5-17.0 HG2 PRO 58 - HZ PHE 392 far 0 87 0 - 7.1-12.8 HB2 GLN 64 - HZ PHE 392 far 0 100 0 - 7.3-15.1 QB GLN 107 - HZ PHE 92 far 0 83 0 - 7.8-10.9 HG3 GLU 114 - HZ PHE 92 far 0 98 0 - 8.8-9.9 HB2 LEU 89 - HZ PHE 92 far 0 95 0 - 9.0-12.0 HB2 GLN 64 - HZ PHE 92 far 0 100 0 - 9.2-12.4 Violated in 13 structures by 0.35 A. Peak 170 from c13ar.peaks (2.09, 6.89, 128.40 ppm; 3.61 A): 1 out of 12 assignments used, quality = 0.92: HB3 PRO 58 + HZ PHE 92 OK 92 92 100 100 1.0-3.7 1.8/168=72, 2.3/169=62...(18) QB GLN 59 - HZ PHE 392 poor 19 83 23 - 1.1-13.2 QB GLN 59 - HZ PHE 92 far 4 83 5 - 3.5-6.4 HB2 PRO 112 - HZ PHE 92 far 0 99 0 - 4.3-7.4 HG3 PRO 97 - HZ PHE 392 far 0 97 0 - 5.2-16.5 HB2 PRO 112 - HZ PHE 392 far 0 99 0 - 5.8-11.2 HG3 PRO 97 - HZ PHE 92 far 0 97 0 - 6.0-11.8 HB3 PRO 58 - HZ PHE 392 far 0 92 0 - 6.9-11.0 QB GLU 114 - HZ PHE 92 far 0 73 0 - 7.1-9.7 HG2 PRO 109 - HZ PHE 92 far 0 90 0 - 7.2-9.5 QB GLN 105 - HZ PHE 92 far 0 100 0 - 8.4-11.9 HG3 PRO 98 - HZ PHE 392 far 0 96 0 - 8.8-22.8 Violated in 1 structures by 0.01 A. Peak 171 from c13ar.peaks (1.91, 6.89, 128.40 ppm; 5.20 A increased from 4.16 A): 2 out of 12 assignments used, quality = 0.91: QB ALA 61 + HZ PHE 92 OK 86 89 100 96 3.2-5.5 1605/116=61, 158/2.2=60...(13) HB3 PRO 112 + HZ PHE 92 OK 39 100 40 97 4.0-7.6 8267/8306=72, ~111=44...(9) HG LEU 118 - HZ PHE 92 far 4 73 5 - 5.0-8.0 QB ALA 61 - HZ PHE 392 far 0 89 0 - 5.9-8.6 HB2 LEU 93 - HZ PHE 92 far 0 83 0 - 6.2-9.3 HB3 GLU 113 - HZ PHE 392 far 0 99 0 - 6.7-15.5 HB3 PRO 109 - HZ PHE 92 far 0 73 0 - 6.8-9.5 HB3 PRO 112 - HZ PHE 392 far 0 100 0 - 7.4-12.2 HB2 LEU 93 - HZ PHE 392 far 0 83 0 - 7.4-18.2 HB3 GLU 113 - HZ PHE 92 far 0 99 0 - 7.6-9.5 HG LEU 122 - HZ PHE 92 far 0 73 0 - 8.0-11.5 HB3 ARG 103 - HZ PHE 92 far 0 99 0 - 8.5-12.6 Violated in 1 structures by 0.00 A. Peak 174 from c13ar.peaks (1.10, 6.89, 128.40 ppm; 3.72 A increased from 3.50 A): 1 out of 4 assignments used, quality = 0.97: QG1 VAL 119 + HZ PHE 92 OK 97 100 98 100 2.3-4.0 163/2.2=71, 3972=53...(15) QG2 VAL 88 - HZ PHE 392 far 0 90 0 - 8.4-12.8 QG2 VAL 88 - HZ PHE 92 far 0 90 0 - 8.4-9.9 QG1 VAL 119 - HZ PHE 392 far 0 100 0 - 8.7-11.2 Violated in 6 structures by 0.15 A. Peak 176 from c13ar.peaks (1.26, 6.89, 128.40 ppm; 3.81 A): 1 out of 6 assignments used, quality = 0.90: QB ALA 116 + HZ PHE 92 OK 90 90 100 100 1.2-2.3 162/2.2=67, 2.1/117=63...(15) QG2 THR 56 - HZ PHE 392 far 0 83 0 - 4.5-12.6 QB ALA 116 - HZ PHE 392 far 0 90 0 - 5.3-9.1 QG2 THR 56 - HZ PHE 92 far 0 83 0 - 6.5-8.6 HG3 GLN 91 - HZ PHE 392 far 0 90 0 - 8.2-17.3 HG3 GLN 91 - HZ PHE 92 far 0 90 0 - 8.3-11.9 Violated in 0 structures by 0.00 A. Peak 178 from c13ar.peaks (1.41, 6.89, 128.40 ppm; 5.27 A increased from 4.21 A): 2 out of 5 assignments used, quality = 1.00: QB ALA 115 + HZ PHE 92 OK 100 100 100 100 3.4-5.4 1688/2.2=97, 1687/3.8=83...(6) HG LEU 62 + HZ PHE 92 OK 68 92 75 99 3.4-6.3 ~166=63, ~2309=47...(13) HG LEU 62 - HZ PHE 392 far 0 92 0 - 6.1-10.0 QB ALA 55 - HZ PHE 392 far 0 71 0 - 7.6-14.1 QB ALA 115 - HZ PHE 392 far 0 100 0 - 9.3-12.5 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): 2 out of 6 assignments used, quality = 0.99: QB ALA 115 + QE PHE 92 OK 95 100 95 100 1.9-3.8 1688=92, 1687/2.2=73...(12) HG LEU 62 + QE PHE 92 OK 72 92 80 97 1.7-5.0 2.1/166=51, ~2308=35...(18) HG LEU 62 - QE PHE 392 far 5 92 5 - 3.6-8.7 QB ALA 55 - QE PHE 392 far 0 71 0 - 7.5-13.3 QB ALA 115 - QE PHE 392 far 0 100 0 - 7.8-10.4 QB ALA 55 - QE PHE 92 far 0 71 0 - 9.5-11.7 Violated in 0 structures by 0.00 A. Peak 181 from c13ar.peaks (0.99, 6.89, 128.40 ppm; 4.46 A increased from 3.75 A): 1 out of 4 assignments used, quality = 0.97: QG2 VAL 119 + HZ PHE 92 OK 97 97 100 100 2.3-4.6 2.1/174=89, ~163=59...(17) HG LEU 65 - HZ PHE 92 far 0 90 0 - 6.6-10.5 QG2 VAL 119 - HZ PHE 392 far 0 97 0 - 8.0-10.3 HG LEU 65 - HZ PHE 392 far 0 90 0 - 8.3-13.7 Violated in 5 structures by 0.04 A. Peak 182 from c13ar.peaks (0.54, 6.89, 128.40 ppm; 4.96 A increased from 4.41 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 96 + HZ PHE 92 OK 100 100 100 100 1.4-4.7 165/2.2=95, 2.1/183=91...(13) QD1 LEU 96 - HZ PHE 392 far 0 100 0 - 6.1-12.2 Violated in 5 structures by 0.02 A. Peak 183 from c13ar.peaks (-0.06, 6.89, 128.40 ppm; 4.18 A): 1 out of 2 assignments used, quality = 0.93: QD2 LEU 96 + HZ PHE 92 OK 93 93 100 100 1.6-3.8 167/2.2=66, 3949/174=61...(11) QD2 LEU 96 - HZ PHE 392 far 0 93 0 - 5.1-10.1 Violated in 0 structures by 0.00 A. Peak 184 from c13ar.peaks (3.20, 7.40, 125.83 ppm; 4.35 A): 1 out of 6 assignments used, quality = 0.79: HD2 ARG 44 + HH2 TRP 72 OK 79 81 100 98 3.1-4.6 1.8/200=74, 185/2.5=62...(6) HD2 ARG 70 - HH2 TRP 372 far 0 73 0 - 6.4-24.6 HD3 PRO 75 - HH2 TRP 372 far 0 68 0 - 7.2-24.9 QD ARG 74 - HH2 TRP 72 far 0 98 0 - 9.3-11.9 HD2 ARG 70 - HH2 TRP 72 far 0 73 0 - 9.6-12.3 HD3 PRO 75 - HH2 TRP 72 far 0 68 0 - 9.9-12.1 Violated in 3 structures by 0.02 A. Peak 185 from c13ar.peaks (3.20, 7.36, 113.93 ppm; 4.69 A increased from 4.17 A): 1 out of 6 assignments used, quality = 0.83: HD2 ARG 44 + HZ2 TRP 72 OK 83 83 100 100 3.0-5.0 1.8/186=87, 184/2.5=78...(9) HD3 PRO 75 - HZ2 TRP 372 far 0 71 0 - 7.6-25.7 HD2 ARG 70 - HZ2 TRP 372 far 0 71 0 - 7.6-26.7 QD ARG 74 - HZ2 TRP 72 far 0 99 0 - 7.9-10.7 HD3 PRO 75 - HZ2 TRP 72 far 0 71 0 - 9.5-11.4 HD2 ARG 70 - HZ2 TRP 72 far 0 71 0 - 9.5-12.3 Violated in 1 structures by 0.03 A. Peak 186 from c13ar.peaks (2.61, 7.36, 113.93 ppm; 4.30 A increased from 3.82 A): 1 out of 4 assignments used, quality = 1.00: HD3 ARG 44 + HZ2 TRP 72 OK 100 100 100 100 3.0-4.2 1.8/185=67, 200/2.5=65...(10) HB2 CYS 69 - HZ2 TRP 72 far 0 99 0 - 5.0-8.3 HG2 MET 83 - HZ2 TRP 72 far 0 93 0 - 6.9-8.4 HB2 CYS 69 - HZ2 TRP 372 far 0 99 0 - 9.5-26.7 Violated in 0 structures by 0.00 A. Peak 188 from c13ar.peaks (2.48, 7.36, 113.93 ppm; 3.90 A): 0 out of 2 assignments used, quality = 0.00: HB3 CYS 69 - HZ2 TRP 72 far 0 68 0 - 4.8-7.3 QB GLU 90 - HZ2 TRP 72 far 0 97 0 - 5.9-7.9 Violated in 20 structures by 1.90 A. Peak 189 from c13ar.peaks (2.29, 7.36, 113.93 ppm; 4.45 A): 0 out of 4 assignments used, quality = 0.00: HG2 PRO 40 - HZ2 TRP 72 far 0 73 0 - 6.6-7.9 HG2 GLU 41 - HZ2 TRP 72 far 0 71 0 - 8.4-12.1 HB2 LEU 89 - HZ2 TRP 72 far 0 71 0 - 8.8-10.6 HG3 GLU 76 - HZ2 TRP 372 far 0 99 0 - 9.7-31.4 Violated in 20 structures by 2.41 A. Peak 190 from c13ar.peaks (1.78, 7.36, 113.93 ppm; 3.93 A): 3 out of 9 assignments used, quality = 0.64: HB2 LEU 86 + HZ2 TRP 72 OK 32 87 38 99 3.3-5.5 1.8/191=63, 3.1/193=49...(14) HG LEU 87 + HZ2 TRP 72 OK 28 68 43 98 3.5-6.2 2.1/192=72, ~204=46...(9) HG LEU 86 + HZ2 TRP 72 OK 26 76 35 99 2.5-6.3 2.1/193=58, 2.1/194=55...(14) QE MET 83 - HZ2 TRP 72 far 0 98 0 - 6.7-7.7 QB LEU 84 - HZ2 TRP 72 far 0 65 0 - 7.0-8.3 QE MET 83 - HZ2 TRP 372 far 0 98 0 - 7.4-22.8 QB ARG 48 - HZ2 TRP 72 far 0 100 0 - 7.5-9.4 QB LEU 84 - HZ2 TRP 372 far 0 65 0 - 8.0-21.4 HB3 GLU 41 - HZ2 TRP 72 far 0 95 0 - 8.6-10.6 Violated in 8 structures by 0.07 A. Peak 191 from c13ar.peaks (1.34, 7.36, 113.93 ppm; 4.40 A increased from 3.91 A): 1 out of 4 assignments used, quality = 0.97: HB3 LEU 86 + HZ2 TRP 72 OK 97 100 98 100 2.9-4.9 3.1/193=61, 3.1/194=58...(13) HB3 LEU 89 - HZ2 TRP 72 far 0 100 0 - 8.5-12.2 HB3 LEU 65 - HZ2 TRP 72 far 0 97 0 - 9.5-11.5 Violated in 1 structures by 0.03 A. Peak 192 from c13ar.peaks (1.00, 7.36, 113.93 ppm; 3.85 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 87 + HZ2 TRP 72 OK 100 100 100 100 2.1-3.3 204/2.5=78, 8227=55...(14) HG LEU 65 - HZ2 TRP 72 far 0 65 0 - 9.9-13.5 Violated in 0 structures by 0.00 A. Peak 193 from c13ar.peaks (0.89, 7.36, 113.93 ppm; 4.44 A increased from 4.18 A): 1 out of 6 assignments used, quality = 0.99: QD2 LEU 86 + HZ2 TRP 72 OK 99 99 100 100 1.7-4.5 2.1/194=70, 3.1/191=63...(13) QG2 VAL 77 - HZ2 TRP 72 far 0 97 0 - 8.3-9.9 QG1 VAL 77 - HZ2 TRP 72 far 0 99 0 - 8.3-12.1 QG1 VAL 88 - HZ2 TRP 72 far 0 97 0 - 8.7-9.7 QG2 VAL 77 - HZ2 TRP 372 far 0 97 0 - 9.8-24.5 Violated in 3 structures by 0.03 A. Peak 194 from c13ar.peaks (0.69, 7.36, 113.93 ppm; 4.60 A increased from 4.09 A): 1 out of 2 assignments used, quality = 0.71: QD1 LEU 86 + HZ2 TRP 72 OK 71 71 100 100 1.8-4.7 2.1/193=78, 3081=67...(13) Violated in 1 structures by 0.01 A. Peak 195 from c13ar.peaks (0.29, 7.36, 113.93 ppm; 4.73 A): 1 out of 4 assignments used, quality = 0.96: QD1 LEU 73 + HZ2 TRP 72 OK 96 96 100 100 3.1-4.3 2.1/198=90, 206/2.5=76...(23) HB3 ARG 44 - HZ2 TRP 72 far 2 100 3 - 4.9-7.6 QD1 LEU 73 - HZ2 TRP 372 far 0 96 0 - 9.5-22.0 Violated in 0 structures by 0.00 A. Peak 198 from c13ar.peaks (-0.65, 7.36, 113.93 ppm; 3.99 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 73 + HZ2 TRP 72 OK 99 99 100 100 2.2-2.7 207/2.5=64, 3134/192=56...(24) Violated in 0 structures by 0.00 A. Peak 199 from c13ar.peaks (-0.74, 7.36, 113.93 ppm; 5.39 A increased from 4.31 A): 1 out of 1 assignment used, quality = 0.97: HG3 ARG 44 + HZ2 TRP 72 OK 97 97 100 100 4.5-5.6 3.0/186=86, 3.0/185=81...(11) Violated in 1 structures by 0.02 A. Peak 200 from c13ar.peaks (2.61, 7.40, 125.83 ppm; 4.49 A increased from 4.23 A): 1 out of 4 assignments used, quality = 1.00: HD3 ARG 44 + HH2 TRP 72 OK 100 100 100 100 2.9-4.3 1.8/184=81, 186/2.5=74...(9) HB2 CYS 69 - HH2 TRP 72 far 7 99 8 - 4.0-7.9 HB2 CYS 69 - HH2 TRP 372 far 0 99 0 - 8.1-25.5 HG2 MET 83 - HH2 TRP 72 far 0 93 0 - 8.7-10.1 Violated in 0 structures by 0.00 A. Peak 201 from c13ar.peaks (2.48, 7.40, 125.83 ppm; 4.04 A): 0 out of 3 assignments used, quality = 0.00: QB GLU 90 - HH2 TRP 72 far 10 100 10 - 3.9-6.1 HG2 GLU 113 - HH2 TRP 372 far 0 97 0 - 8.3-22.6 QB GLU 90 - HH2 TRP 372 far 0 100 0 - 10.0-24.5 Violated in 19 structures by 1.10 A. Peak 202 from c13ar.peaks (2.27, 7.40, 125.83 ppm; 4.55 A): 0 out of 5 assignments used, quality = 0.00: HB2 LEU 89 - HH2 TRP 72 far 0 100 0 - 7.4-9.2 HG3 GLU 85 - HH2 TRP 72 far 0 98 0 - 8.2-9.8 HG2 PRO 40 - HH2 TRP 72 far 0 100 0 - 8.3-9.4 HG3 GLU 76 - HH2 TRP 372 far 0 90 0 - 9.8-29.9 HG3 GLU 67 - HH2 TRP 372 far 0 93 0 - 10.0-26.7 Violated in 20 structures by 2.51 A. Peak 203 from c13ar.peaks (1.78, 7.40, 125.83 ppm; 4.67 A increased from 4.15 A): 3 out of 10 assignments used, quality = 0.88: HG LEU 87 + HH2 TRP 72 OK 68 68 100 100 2.2-4.8 2.1/204=98, 2.1/205=85...(12) HB2 LEU 86 + HH2 TRP 72 OK 45 87 53 99 3.4-5.9 ~191=55, ~193=40...(14) HG LEU 86 + HH2 TRP 72 OK 30 76 40 99 2.5-6.9 ~193=50, ~194=49...(15) QB ARG 48 - HH2 TRP 72 far 0 100 0 - 5.5-7.8 QB LEU 84 - HH2 TRP 372 far 0 65 0 - 6.2-21.0 QB LEU 84 - HH2 TRP 72 far 0 65 0 - 6.2-7.7 QE MET 83 - HH2 TRP 372 far 0 98 0 - 7.3-22.8 QE MET 83 - HH2 TRP 72 far 0 98 0 - 7.8-8.8 HB3 GLU 41 - HH2 TRP 72 far 0 95 0 - 8.6-10.9 HB2 LEU 45 - HH2 TRP 72 far 0 65 0 - 9.6-11.5 Violated in 0 structures by 0.00 A. Peak 204 from c13ar.peaks (1.00, 7.40, 125.83 ppm; 3.22 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 87 + HH2 TRP 72 OK 100 100 100 100 1.7-3.0 3090=92, 192/2.5=45...(13) HG LEU 65 - HH2 TRP 72 far 0 65 0 - 7.9-11.5 Violated in 0 structures by 0.00 A. Peak 205 from c13ar.peaks (0.74, 7.40, 125.83 ppm; 4.16 A increased from 3.91 A): 1 out of 10 assignments used, quality = 1.00: QD1 LEU 87 + HH2 TRP 72 OK 100 100 100 100 2.5-4.2 2.1/204=91, 4.0/120=51...(15) QD1 LEU 84 - HH2 TRP 72 far 0 100 0 - 5.7-7.4 QD1 LEU 65 - HH2 TRP 72 far 0 93 0 - 6.4-9.4 QD1 LEU 84 - HH2 TRP 372 far 0 100 0 - 6.6-20.1 QD2 LEU 45 - HH2 TRP 72 far 0 97 0 - 6.8-10.9 QD2 LEU 89 - HH2 TRP 72 far 0 100 0 - 7.7-10.0 QD2 LEU 45 - HH2 TRP 372 far 0 97 0 - 8.3-29.7 QD1 LEU 87 - HH2 TRP 372 far 0 100 0 - 8.8-19.8 QD2 LEU 89 - HH2 TRP 372 far 0 100 0 - 9.4-21.5 Violated in 2 structures by 0.03 A. Peak 206 from c13ar.peaks (0.29, 7.40, 125.83 ppm; 4.47 A): 1 out of 6 assignments used, quality = 0.96: QD1 LEU 73 + HH2 TRP 72 OK 96 96 100 100 3.2-4.5 2.1/207=82, 3110/204=70...(16) HB3 ARG 44 - HH2 TRP 72 far 2 100 3 - 3.3-7.2 QD1 LEU 73 - HH2 TRP 372 far 0 96 0 - 8.7-21.8 QD2 LEU 62 - HH2 TRP 372 far 0 99 0 - 9.0-15.8 QD2 LEU 62 - HH2 TRP 72 far 0 99 0 - 9.1-12.0 Violated in 6 structures by 0.07 A. Peak 207 from c13ar.peaks (-0.65, 7.40, 125.83 ppm; 4.08 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 73 + HH2 TRP 72 OK 99 99 100 100 3.5-4.2 198/2.5=69, 3134/204=68...(20) QD2 LEU 73 - HH2 TRP 372 far 0 99 0 - 10.0-23.1 Violated in 4 structures by 0.02 A. Peak 208 from c13ar.peaks (0.95, 7.11, 120.14 ppm; 4.11 A): 0 out of 3 assignments used, quality = 0.00: QD2 LEU 68 - HE3 TRP 72 far 2 90 3 - 3.5-7.2 HG LEU 65 - HE3 TRP 72 far 0 71 0 - 7.4-10.7 Violated in 20 structures by 1.67 A. Peak 209 from c13ar.peaks (0.76, 7.11, 120.14 ppm; 4.38 A increased from 4.12 A): 2 out of 8 assignments used, quality = 0.87: QD1 LEU 87 + HE3 TRP 72 OK 74 76 98 100 2.0-4.5 216/2.5=76, 2.1/8228=60...(11) HG LEU 73 + HE3 TRP 72 OK 50 60 85 99 4.1-5.7 2.1/210=64, 2.1/211=58...(12) QD1 LEU 84 - HE3 TRP 72 far 0 76 0 - 5.1-6.9 QD1 LEU 65 - HE3 TRP 72 far 0 98 0 - 6.8-9.3 QD1 LEU 84 - HE3 TRP 372 far 0 76 0 - 8.6-21.3 QD2 LEU 89 - HE3 TRP 372 far 0 71 0 - 9.0-21.6 QD2 LEU 89 - HE3 TRP 72 far 0 71 0 - 9.4-12.0 Violated in 0 structures by 0.00 A. Peak 210 from c13ar.peaks (0.29, 7.11, 120.14 ppm; 4.21 A): 1 out of 4 assignments used, quality = 0.97: QD1 LEU 73 + HE3 TRP 72 OK 97 99 98 100 2.7-3.7 217/2.5=60, 1925=56...(13) HB3 ARG 44 - HE3 TRP 72 poor 19 99 83 23 3.1-4.9 1825/125=20, 217/2.5=4 QD2 LEU 62 - HE3 TRP 72 far 0 100 0 - 9.9-12.3 Violated in 5 structures by 0.08 A. Peak 211 from c13ar.peaks (-0.65, 7.11, 120.14 ppm; 5.06 A increased from 4.26 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 73 + HE3 TRP 72 OK 99 99 100 100 4.3-5.2 2.1/210=77, 218/2.5=71...(13) Violated in 1 structures by 0.01 A. Peak 212 from c13ar.peaks (3.32, 7.10, 120.66 ppm; 4.00 A): 0 out of 1 assignment used, quality = 0.00: HB2 TRP 72 - HZ3 TRP 72 far 0 100 0 - 5.4-5.9 Violated in 20 structures by 1.65 A. Peak 213 from c13ar.peaks (3.13, 7.10, 120.66 ppm; 4.53 A increased from 4.26 A): 1 out of 1 assignment used, quality = 0.81: HA CYS 69 + HZ3 TRP 72 OK 81 90 95 94 3.1-4.7 123/2.5=80, 2637/214=38...(6) Violated in 4 structures by 0.09 A. Peak 214 from c13ar.peaks (2.77, 7.10, 120.66 ppm; 5.14 A increased from 4.11 A): 1 out of 2 assignments used, quality = 1.00: HB3 TRP 72 + HZ3 TRP 72 OK 100 100 100 100 4.8-5.0 124/2.5=93, ~122=73...(8) QB PRO 40 - HZ3 TRP 72 far 0 57 0 - 5.7-6.5 Violated in 1 structures by 0.00 A. Peak 215 from c13ar.peaks (1.00, 7.10, 120.66 ppm; 3.92 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 87 + HZ3 TRP 72 OK 100 100 100 100 2.6-3.5 204/2.4=80, 2.1/216=67...(13) HG LEU 65 - HZ3 TRP 72 far 0 76 0 - 6.4-9.9 Violated in 1 structures by 0.00 A. Peak 216 from c13ar.peaks (0.76, 7.10, 120.66 ppm; 4.04 A): 1 out of 9 assignments used, quality = 0.76: QD1 LEU 87 + HZ3 TRP 72 OK 76 76 100 100 1.7-3.5 2.1/215=74, ~204=49...(12) HG LEU 73 - HZ3 TRP 72 far 0 60 0 - 5.0-5.9 QD1 LEU 84 - HZ3 TRP 72 far 0 76 0 - 5.4-7.2 QD1 LEU 65 - HZ3 TRP 72 far 0 98 0 - 5.5-8.5 QD1 LEU 84 - HZ3 TRP 372 far 0 76 0 - 7.1-20.5 QD2 LEU 89 - HZ3 TRP 72 far 0 71 0 - 7.9-10.3 QD2 LEU 89 - HZ3 TRP 372 far 0 71 0 - 8.1-21.0 QD1 LEU 87 - HZ3 TRP 372 far 0 76 0 - 9.1-19.9 Violated in 3 structures by 0.03 A. Peak 217 from c13ar.peaks (0.28, 7.10, 120.66 ppm; 4.40 A): 1 out of 6 assignments used, quality = 0.97: QD1 LEU 73 + HZ3 TRP 72 OK 97 100 98 100 3.1-4.3 3110/215=67, 206/2.4=66...(16) HB3 ARG 44 - HZ3 TRP 72 lone 7 97 55 12 2.2-6.0 210/2.5=12 QD2 LEU 62 - HZ3 TRP 72 far 0 100 0 - 8.7-11.4 QD2 LEU 62 - HZ3 TRP 372 far 0 100 0 - 9.1-15.1 QD1 LEU 73 - HZ3 TRP 372 far 0 100 0 - 9.7-22.1 Violated in 5 structures by 0.13 A. Peak 218 from c13ar.peaks (-0.64, 7.10, 120.66 ppm; 5.07 A increased from 4.27 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + HZ3 TRP 72 OK 100 100 100 100 4.4-5.0 207/2.4=88, 2.1/217=84...(16) Violated in 1 structures by 0.00 A. Peak 219 from c13ar.peaks (3.31, 7.18, 126.87 ppm; 4.03 A): 1 out of 1 assignment used, quality = 0.92: HB2 TRP 72 + HD1 TRP 72 OK 92 92 100 100 3.1-3.4 3.9=100 Violated in 0 structures by 0.00 A. Peak 220 from c13ar.peaks (2.75, 7.18, 126.87 ppm; 3.26 A): 2 out of 4 assignments used, quality = 0.95: QB PRO 40 + HD1 TRP 72 OK 80 89 100 90 1.9-2.1 2.2/221=49, 2.2/51=40...(7) HB3 TRP 72 + HD1 TRP 72 OK 76 97 85 92 3.7-3.9 3.9=59, 3.0/50=50...(8) HA ARG 44 - HD1 TRP 72 far 0 83 0 - 6.0-7.4 HD3 ARG 78 - HD1 TRP 72 far 0 85 0 - 7.1-10.3 Violated in 0 structures by 0.00 A. Peak 221 from c13ar.peaks (2.29, 7.18, 126.87 ppm; 3.87 A increased from 3.44 A): 1 out of 3 assignments used, quality = 0.68: HG2 PRO 40 + HD1 TRP 72 OK 68 76 100 89 3.4-4.0 1.8/222=55, 2.2/1567=52...(4) HG2 GLU 41 - HD1 TRP 72 far 0 68 0 - 7.6-9.6 HG3 GLU 76 - HD1 TRP 72 far 0 99 0 - 8.3-12.3 Violated in 1 structures by 0.01 A. Peak 222 from c13ar.peaks (2.10, 7.18, 126.87 ppm; 4.61 A increased from 4.10 A): 1 out of 4 assignments used, quality = 0.99: HG3 PRO 40 + HD1 TRP 72 OK 99 99 100 99 3.5-4.6 1.8/221=93, 2.2/1567=73...(4) QB PRO 75 - HD1 TRP 372 far 0 90 0 - 7.7-24.5 QB PRO 75 - HD1 TRP 72 far 0 90 0 - 8.9-10.1 HB3 PRO 38 - HD1 TRP 72 far 0 71 0 - 9.6-10.8 Violated in 3 structures by 0.02 A. Peak 223 from c13ar.peaks (1.62, 7.18, 126.87 ppm; 3.17 A): 0 out of 5 assignments used, quality = 0.00: QB ALA 43 - HD1 TRP 72 far 0 95 0 - 4.7-6.0 HG2 LYS 80 - HD1 TRP 372 far 0 100 0 - 8.1-27.7 QG ARG 48 - HD1 TRP 72 far 0 100 0 - 8.8-12.9 QG ARG 46 - HD1 TRP 72 far 0 71 0 - 9.6-13.0 Violated in 20 structures by 1.39 A. Peak 224 from c13ar.peaks (0.90, 7.18, 126.87 ppm; 4.09 A): 0 out of 4 assignments used, quality = 0.00: ?HB3 LEU 73 - HD1 TRP 72 far 12 100 13 - 4.5-5.3 QD2 LEU 86 - HD1 TRP 72 far 0 93 0 - 5.0-7.4 QG2 VAL 77 - HD1 TRP 72 far 0 87 0 - 5.3-7.3 QG1 VAL 77 - HD1 TRP 72 far 0 100 0 - 6.4-9.3 Violated in 20 structures by 0.51 A. Peak 225 from c13ar.peaks (0.68, 7.18, 126.87 ppm; 3.94 A): 0 out of 2 assignments used, quality = 0.00: ?HB3 LEU 73 - HD1 TRP 72 far 5 91 5 - 4.5-5.3 QD1 LEU 86 - HD1 TRP 72 far 0 97 0 - 5.1-7.7 Violated in 20 structures by 0.83 A. Peak 226 from c13ar.peaks (0.30, 7.18, 126.87 ppm; 4.66 A increased from 4.14 A): 1 out of 3 assignments used, quality = 0.73: QD1 LEU 73 + HD1 TRP 72 OK 73 73 100 100 2.9-4.5 2.1/227=84, 261/2.6=55...(15) ?HB3 LEU 73 - HD1 TRP 72 poor 16 43 95 40 4.5-5.3 1777/227=19, 283/5.8=11...(4) HB3 ARG 44 - HD1 TRP 72 far 0 97 0 - 5.7-8.1 Violated in 1 structures by 0.01 A. Peak 227 from c13ar.peaks (-0.65, 7.18, 126.87 ppm; 4.25 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 73 + HD1 TRP 72 OK 99 99 100 100 2.8-4.5 1786=55, 2.1/226=52...(14) Violated in 1 structures by 0.02 A. Peak 228 from c13ar.peaks (3.25, 6.54, 118.07 ppm; 4.22 A): 1 out of 7 assignments used, quality = 0.84: HD3 PRO 97 + QE TYR 52 OK 84 96 88 100 2.0-5.0 241/2.2=81, 2728/3485=59...(18) HD3 PRO 97 - QE TYR 352 far 5 96 5 - 4.2-8.7 QD ARG 103 - QE TYR 52 far 0 100 0 - 6.2-11.0 QD ARG 124 - QE TYR 52 far 0 65 0 - 7.9-12.8 HB2 PHE 50 - QE TYR 352 far 0 97 0 - 8.9-13.5 HB2 PHE 50 - QE TYR 52 far 0 97 0 - 9.1-11.0 QD ARG 124 - QE TYR 352 far 0 65 0 - 9.5-17.2 Violated in 1 structures by 0.04 A. Peak 229 from c13ar.peaks (2.78, 6.54, 118.07 ppm; 3.99 A increased from 3.55 A): 1 out of 4 assignments used, quality = 1.00: QB TYR 52 + QE TYR 52 OK 100 100 100 100 3.9-4.0 3.9=100 QB TYR 52 - QE TYR 352 poor 20 100 20 - 3.3-7.5 HB2 ASP 120 - QE TYR 352 far 9 71 13 - 1.6-11.9 HB2 ASP 120 - QE TYR 52 far 5 71 8 - 4.4-8.1 Violated in 0 structures by 0.00 A. Peak 230 from c13ar.peaks (2.41, 6.54, 118.07 ppm; 4.05 A increased from 3.81 A): 1 out of 8 assignments used, quality = 0.87: HB2 PRO 58 + QE TYR 52 OK 87 95 93 100 1.5-5.3 2.3/46=84, 2131/238=45...(15) HG2 GLU 60 - QE TYR 352 far 8 100 8 - 3.1-13.8 HB2 PRO 58 - QE TYR 352 far 5 95 5 - 4.3-9.7 HG2 GLU 60 - QE TYR 52 far 0 100 0 - 5.3-10.2 HB2 PRO 98 - QE TYR 352 far 0 99 0 - 7.1-16.0 HG2 GLU 114 - QE TYR 352 far 0 90 0 - 8.7-17.9 QG GLN 105 - QE TYR 52 far 0 99 0 - 8.9-12.8 HB2 PRO 98 - QE TYR 52 far 0 99 0 - 8.9-11.6 Violated in 1 structures by 0.06 A. Peak 231 from c13ar.peaks (2.28, 6.54, 118.07 ppm; 3.81 A increased from 3.21 A): 4 out of 17 assignments used, quality = 0.99: QG GLU 54 + QE TYR 52 OK 93 93 100 99 1.9-4.0 2190=86, 3.4/2183=53...(11) HG2 PRO 58 + QE TYR 52 OK 53 89 60 99 2.6-5.5 2.3/230=61, 3.8/46=52...(13) HG2 PRO 97 + QE TYR 52 OK 39 99 40 99 3.1-6.0 2.3/228=58, ~241=40...(15) HB VAL 119 + QE TYR 52 OK 39 99 43 94 3.2-5.6 2.1/8189=67, ~250=41...(7) HG2 PRO 58 - QE TYR 352 poor 10 89 25 46 2.3-10.3 ~2161=12, 2.3/2160=11...(8) HB VAL 119 - QE TYR 352 far 0 99 0 - 4.5-10.4 QG GLU 54 - QE TYR 352 far 0 93 0 - 4.8-7.9 HG2 PRO 97 - QE TYR 352 far 0 99 0 - 5.1-10.3 HG3 GLU 114 - QE TYR 352 far 0 99 0 - 7.1-17.5 HB2 GLN 64 - QE TYR 352 far 0 100 0 - 7.2-15.0 HB2 GLN 64 - QE TYR 52 far 0 100 0 - 7.8-12.3 QG GLU 125 - QE TYR 52 far 0 68 0 - 8.4-13.9 QB GLN 107 - QE TYR 52 far 0 81 0 - 9.5-11.6 QB GLN 107 - QE TYR 352 far 0 81 0 - 9.6-16.2 HG3 GLU 114 - QE TYR 52 far 0 99 0 - 9.6-14.8 HB2 LEU 89 - QE TYR 352 far 0 96 0 - 9.8-18.2 QG GLU 125 - QE TYR 352 far 0 68 0 - 9.9-18.0 Violated in 0 structures by 0.00 A. Peak 232 from c13ar.peaks (2.05, 6.54, 118.07 ppm; 4.23 A increased from 3.38 A): 3 out of 14 assignments used, quality = 0.88: HB3 PRO 58 + QE TYR 52 OK 60 63 95 100 2.4-4.6 2.3/46=88, 1.8/230=81...(14) QB GLU 54 + QE TYR 52 OK 52 60 88 99 3.1-5.5 2.1/2190=80, 2.5/2183=77...(7) HB3 PRO 97 + QE TYR 52 OK 40 96 43 99 3.4-6.4 3.0/228=62, 2.3/3429=46...(9) HB3 PRO 58 - QE TYR 352 far 6 63 10 - 4.2-8.5 QB GLU 54 - QE TYR 352 far 3 60 5 - 4.6-9.3 HB3 PRO 97 - QE TYR 352 lone 1 96 25 6 3.0-10.9 3.0/3423=5 HG3 GLN 101 - QE TYR 52 far 0 99 0 - 5.2-8.3 HB2 GLN 101 - QE TYR 52 far 0 97 0 - 6.1-10.7 QB GLU 99 - QE TYR 52 far 0 100 0 - 6.2-8.6 HB2 GLU 113 - QE TYR 352 far 0 57 0 - 6.2-16.3 QB GLU 99 - QE TYR 352 far 0 100 0 - 6.3-11.6 HG3 GLN 101 - QE TYR 352 far 0 99 0 - 7.0-12.0 HB2 GLU 125 - QE TYR 52 far 0 96 0 - 8.1-15.5 HB2 GLN 101 - QE TYR 352 far 0 97 0 - 8.2-14.0 Violated in 0 structures by 0.00 A. Peak 233 from c13ar.peaks (1.91, 6.54, 118.07 ppm; 2.93 A): 0 out of 15 assignments used, quality = 0.00: QB ALA 61 - QE TYR 52 far 7 96 8 - 3.0-5.9 QB ALA 61 - QE TYR 352 far 2 96 3 - 2.5-8.5 HB3 PRO 112 - QE TYR 352 far 0 100 0 - 3.8-14.7 HB3 PRO 112 - QE TYR 52 far 0 100 0 - 4.1-12.1 HB3 GLU 113 - QE TYR 352 far 0 95 0 - 5.6-15.4 HG LEU 122 - QE TYR 52 far 0 60 0 - 6.5-11.1 HG LEU 118 - QE TYR 52 far 0 60 0 - 6.9-9.9 HG LEU 118 - QE TYR 352 far 0 60 0 - 6.9-14.0 HB2 LEU 93 - QE TYR 52 far 0 71 0 - 7.0-11.6 HB3 PRO 109 - QE TYR 352 far 0 85 0 - 7.8-16.5 HG LEU 122 - QE TYR 352 far 0 60 0 - 8.0-15.3 HB3 ARG 103 - QE TYR 52 far 0 97 0 - 8.1-11.5 HB3 PRO 109 - QE TYR 52 far 0 85 0 - 8.2-12.9 HB2 LEU 93 - QE TYR 352 far 0 71 0 - 8.5-15.2 HB2 ARG 124 - QE TYR 52 far 0 99 0 - 8.6-13.9 Violated in 19 structures by 1.49 A. Peak 234 from c13ar.peaks (1.60, 6.54, 118.07 ppm; 5.28 A increased from 4.23 A): 3 out of 5 assignments used, quality = 0.96: QB ALA 95 + QE TYR 52 OK 76 98 78 100 3.4-5.9 246/2.2=97, 1713/3.9=79...(9) HG12 ILE 100 + QE TYR 52 OK 68 68 100 100 3.4-5.4 2.1/3485=97, ~3486=62...(11) QB ALA 95 + QE TYR 352 OK 42 98 43 100 4.5-7.7 8176=98, 8175/2.2=98...(7) HG12 ILE 100 - QE TYR 352 far 0 68 0 - 6.7-10.5 QG ARG 66 - QE TYR 352 far 0 96 0 - 7.0-15.2 Violated in 0 structures by 0.00 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 7 100 8 - 3.1-12.0 QB ALA 115 - QE TYR 52 far 4 73 5 - 4.4-8.5 QB ALA 55 - QE TYR 52 far 2 100 3 - 4.3-7.3 QB ALA 115 - QE TYR 352 far 0 73 0 - 5.1-12.0 QB ALA 102 - QE TYR 52 far 0 89 0 - 8.2-10.6 QB ALA 102 - QE TYR 352 far 0 89 0 - 9.1-14.0 Violated in 20 structures by 0.85 A. Peak 236 from c13ar.peaks (1.28, 6.54, 118.07 ppm; 4.13 A): 1 out of 4 assignments used, quality = 0.49: QG2 THR 56 + QE TYR 52 OK 49 100 53 94 3.3-5.9 1769=45, 248/2.2=39...(10) QG2 THR 56 - QE TYR 352 far 15 100 15 - 1.7-9.5 HG3 GLN 91 - QE TYR 352 far 0 100 0 - 9.4-14.5 HG3 GLN 91 - QE TYR 52 far 0 100 0 - 9.6-12.7 Violated in 7 structures by 0.22 A. Peak 237 from c13ar.peaks (0.89, 6.54, 118.07 ppm; 3.42 A): 3 out of 16 assignments used, quality = 0.97: QD1 ILE 100 + QE TYR 52 OK 91 97 98 97 1.7-3.7 3485=61, 3472/240=42...(11) QG2 ILE 100 + QE TYR 52 OK 56 98 63 91 2.7-4.6 3465/240=45, 3.0/3485=44...(10) HB3 LEU 96 + QE TYR 52 OK 30 60 55 91 1.9-6.9 3.1/240=48, 249/2.2=33...(8) QD1 ILE 100 - QE TYR 352 far 0 97 0 - 4.2-7.3 QQG VAL 104 - QE TYR 52 far 0 85 0 - 4.8-6.8 QD1 LEU 122 - QE TYR 52 far 0 78 0 - 5.1-8.5 QG2 ILE 100 - QE TYR 352 far 0 98 0 - 5.9-9.1 QD2 LEU 122 - QE TYR 52 far 0 76 0 - 6.0-10.0 HB3 LEU 96 - QE TYR 352 far 0 60 0 - 6.2-9.6 QG1 VAL 88 - QE TYR 352 far 0 90 0 - 6.5-12.7 QG1 VAL 88 - QE TYR 52 far 0 90 0 - 6.5-10.4 QQG VAL 104 - QE TYR 352 far 0 85 0 - 6.8-10.4 QD2 LEU 118 - QE TYR 352 far 0 73 0 - 7.1-13.4 QD1 LEU 122 - QE TYR 352 far 0 78 0 - 7.2-12.3 QD2 LEU 118 - QE TYR 52 far 0 73 0 - 7.6-10.0 QD2 LEU 122 - QE TYR 352 far 0 76 0 - 7.7-14.1 Violated in 1 structures by 0.01 A. Peak 238 from c13ar.peaks (0.97, 6.54, 118.07 ppm; 3.93 A increased from 3.49 A): 1 out of 4 assignments used, quality = 0.96: QG2 VAL 119 + QE TYR 52 OK 96 98 98 100 1.6-3.9 8189=96, 250/2.2=73...(16) QG2 VAL 119 - QE TYR 352 far 10 98 10 - 3.0-7.6 HG LEU 65 - QE TYR 352 far 0 100 0 - 7.4-14.3 HG LEU 65 - QE TYR 52 far 0 100 0 - 7.6-11.3 Violated in 0 structures by 0.00 A. Peak 239 from c13ar.peaks (0.54, 6.54, 118.07 ppm; 5.42 A increased from 4.57 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 96 + QE TYR 52 OK 100 100 100 100 3.6-5.8 2.1/240=100, 251/2.2=95...(15) QD1 LEU 96 - QE TYR 352 far 0 100 0 - 6.5-9.2 Violated in 1 structures by 0.02 A. Peak 240 from c13ar.peaks (-0.07, 6.54, 118.07 ppm; 3.63 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 96 + QE TYR 52 OK 100 100 100 100 1.4-3.5 252/2.2=64, 3346=62...(21) QD2 LEU 96 - QE TYR 352 far 2 100 3 - 4.1-6.8 Violated in 0 structures by 0.00 A. Peak 241 from c13ar.peaks (3.24, 6.82, 132.56 ppm; 3.70 A): 1 out of 7 assignments used, quality = 0.50: HD3 PRO 97 + QD TYR 52 OK 50 99 50 100 1.6-5.3 1.8/40=71, 228/2.2=55...(17) HD3 PRO 97 - QD TYR 352 far 0 99 0 - 6.3-9.8 HB2 PHE 50 - QD TYR 52 far 0 89 0 - 7.1-8.8 HB2 PHE 50 - QD TYR 352 far 0 89 0 - 7.7-14.0 QD ARG 103 - QD TYR 52 far 0 100 0 - 7.8-12.2 QD ARG 124 - QD TYR 52 far 0 81 0 - 8.9-14.6 QD ARG 124 - QD TYR 352 far 0 81 0 - 9.4-17.7 Violated in 11 structures by 0.35 A. Peak 242 from c13ar.peaks (2.78, 6.82, 132.56 ppm; 2.80 A): 1 out of 4 assignments used, quality = 1.00: QB TYR 52 + QD TYR 52 OK 100 100 100 100 2.1-2.3 2.1=100 QB TYR 52 - QD TYR 352 far 10 100 10 - 2.4-7.3 HB2 ASP 120 - QD TYR 352 far 2 71 3 - 3.4-12.3 HB2 ASP 120 - QD TYR 52 far 0 71 0 - 6.6-9.6 Violated in 0 structures by 0.00 A. Peak 243 from c13ar.peaks (2.28, 6.82, 132.56 ppm; 3.32 A): 0 out of 14 assignments used, quality = 0.00: HG2 PRO 58 - QD TYR 352 poor 19 76 25 - 1.7-10.6 QG GLU 54 - QD TYR 52 poor 19 83 23 - 2.8-5.0 HG2 PRO 58 - QD TYR 52 far 0 76 0 - 4.0-6.6 HB VAL 119 - QD TYR 352 far 0 93 0 - 4.1-10.3 HG2 PRO 97 - QD TYR 52 far 0 100 0 - 4.3-6.9 QG GLU 54 - QD TYR 352 far 0 83 0 - 4.5-9.5 HB VAL 119 - QD TYR 52 far 0 93 0 - 4.7-7.0 HB2 GLN 64 - QD TYR 52 far 0 100 0 - 5.8-10.7 HB2 GLN 64 - QD TYR 352 far 0 100 0 - 6.8-13.9 HG2 PRO 97 - QD TYR 352 far 0 100 0 - 6.9-11.5 QG GLU 125 - QD TYR 352 far 0 83 0 - 8.3-18.1 HG3 GLU 114 - QD TYR 352 far 0 93 0 - 8.9-17.1 QG GLU 125 - QD TYR 52 far 0 83 0 - 9.5-15.4 HB2 LEU 89 - QD TYR 352 far 0 87 0 - 9.8-17.7 Violated in 13 structures by 0.32 A. Peak 244 from c13ar.peaks (1.91, 6.82, 132.56 ppm; 2.84 A): 1 out of 15 assignments used, quality = 0.58: QB ALA 61 + QD TYR 52 OK 58 96 80 76 1.6-4.3 1665=34, 266/60=30...(7) QB ALA 61 - QD TYR 352 far 5 96 5 - 2.2-8.7 HB3 PRO 112 - QD TYR 352 far 2 100 3 - 3.3-14.1 HB3 PRO 112 - QD TYR 52 far 0 100 0 - 5.2-10.8 HB3 GLU 113 - QD TYR 352 far 0 95 0 - 7.0-15.4 HB2 LEU 93 - QD TYR 52 far 0 71 0 - 8.0-10.3 HG LEU 118 - QD TYR 352 far 0 60 0 - 8.0-14.1 HG LEU 122 - QD TYR 52 far 0 60 0 - 8.5-12.5 HG LEU 122 - QD TYR 352 far 0 60 0 - 8.6-15.2 HG LEU 118 - QD TYR 52 far 0 60 0 - 8.7-11.1 HB3 ARG 103 - QD TYR 52 far 0 97 0 - 9.0-12.4 HB2 LEU 93 - QD TYR 352 far 0 71 0 - 9.0-15.1 HB3 PRO 109 - QD TYR 52 far 0 85 0 - 9.3-12.5 HB3 GLU 113 - QD TYR 52 far 0 95 0 - 9.3-13.8 HB3 PRO 109 - QD TYR 352 far 0 85 0 - 9.4-16.3 Violated in 14 structures by 0.40 A. Peak 245 from c13ar.peaks (2.09, 6.82, 132.56 ppm; 3.56 A): 2 out of 18 assignments used, quality = 0.58: HB3 PRO 58 + QD TYR 52 OK 46 89 53 98 2.4-5.5 2.3/42=58, ~46=37...(15) HG3 PRO 97 + QD TYR 52 OK 22 99 23 99 3.4-6.0 2.3/241=61, 2.3/40=60...(14) HB3 PRO 58 - QD TYR 352 far 16 89 18 - 2.1-8.8 HB2 PRO 112 - QD TYR 352 far 2 99 3 - 2.7-13.2 QB GLN 59 - QD TYR 352 lone 2 87 53 4 1.5-12.3 2153/2161=4 QB GLN 59 - QD TYR 52 far 0 87 0 - 4.3-8.4 HG3 PRO 97 - QD TYR 352 far 0 99 0 - 5.6-10.9 HB2 PRO 112 - QD TYR 52 far 0 99 0 - 6.4-10.9 HG3 PRO 98 - QD TYR 352 far 0 97 0 - 8.0-16.8 HB2 LEU 118 - QD TYR 52 far 0 60 0 - 8.3-12.3 QB GLU 67 - QD TYR 352 far 0 57 0 - 8.6-16.4 HG3 PRO 98 - QD TYR 52 far 0 97 0 - 8.9-11.4 HB2 LEU 118 - QD TYR 352 far 0 60 0 - 8.9-16.0 QB GLU 114 - QD TYR 352 far 0 78 0 - 9.0-15.5 HG2 PRO 109 - QD TYR 52 far 0 93 0 - 9.2-11.7 QB GLU 67 - QD TYR 52 far 0 57 0 - 9.2-13.7 QG PRO 126 - QD TYR 352 far 0 73 0 - 9.5-19.5 QB GLU 114 - QD TYR 52 far 0 78 0 - 9.8-12.6 Violated in 10 structures by 0.12 A. Peak 246 from c13ar.peaks (1.61, 6.82, 132.56 ppm; 3.77 A): 1 out of 5 assignments used, quality = 0.68: QB ALA 95 + QD TYR 52 OK 68 100 70 98 1.6-4.1 1713/2.1=70, 1723/60=50...(10) QB ALA 95 - QD TYR 352 far 7 100 8 - 4.1-7.6 QG ARG 66 - QD TYR 352 far 0 87 0 - 6.2-14.6 QG ARG 66 - QD TYR 52 far 0 87 0 - 8.9-11.6 QG ARG 48 - QD TYR 52 far 0 98 0 - 9.9-12.1 Violated in 5 structures by 0.05 A. Peak 247 from c13ar.peaks (1.45, 6.82, 132.56 ppm; 4.39 A): 0 out of 5 assignments used, quality = 0.00: QB ALA 55 - QD TYR 52 far 2 90 3 - 4.7-6.5 QB ALA 55 - QD TYR 352 far 2 90 3 - 5.0-10.8 HB3 LEU 118 - QD TYR 52 far 0 89 0 - 9.1-12.0 QB ALA 102 - QD TYR 52 far 0 100 0 - 9.3-11.1 HB3 LEU 118 - QD TYR 352 far 0 89 0 - 9.8-14.7 Violated in 20 structures by 1.13 A. Peak 248 from c13ar.peaks (1.29, 6.82, 132.56 ppm; 5.50 A increased from 4.43 A): 1 out of 6 assignments used, quality = 0.97: QG2 THR 56 + QD TYR 52 OK 97 100 98 100 1.8-5.4 236/2.2=96, 1600/244=91...(10) HB3 LEU 62 - QD TYR 352 far 10 68 15 - 2.7-13.2 QG2 THR 56 - QD TYR 352 lone 3 100 35 8 3.3-8.3 1764/2161=6, 1769/2.2=2 HB3 LEU 62 - QD TYR 52 far 2 68 3 - 5.2-9.6 HG3 GLN 91 - QD TYR 352 far 0 98 0 - 8.0-14.8 HG3 GLN 91 - QD TYR 52 far 0 98 0 - 8.0-11.0 Violated in 0 structures by 0.00 A. Peak 249 from c13ar.peaks (0.90, 6.82, 132.56 ppm; 3.49 A): 2 out of 14 assignments used, quality = 0.46: HB3 LEU 96 + QD TYR 52 OK 29 78 38 97 2.5-6.6 3.1/252=48, 3.1/251=39...(12) QD1 ILE 100 + QD TYR 52 OK 25 87 30 95 2.7-5.0 3485/2.2=47, 2728/241=39...(10) QG2 ILE 100 - QD TYR 52 far 2 100 3 - 3.9-5.5 QG1 VAL 88 - QD TYR 352 far 0 98 0 - 5.6-12.4 QQG VAL 104 - QD TYR 52 far 0 68 0 - 5.6-6.8 QD1 ILE 100 - QD TYR 352 far 0 87 0 - 5.6-8.3 QG2 ILE 100 - QD TYR 352 far 0 100 0 - 6.2-8.9 QG1 VAL 88 - QD TYR 52 far 0 98 0 - 6.2-9.2 HB3 LEU 96 - QD TYR 352 far 0 78 0 - 6.3-9.7 QD1 LEU 122 - QD TYR 52 far 0 60 0 - 6.5-9.4 QQG VAL 104 - QD TYR 352 far 0 68 0 - 6.8-9.9 QD1 LEU 122 - QD TYR 352 far 0 60 0 - 7.3-11.8 QD2 LEU 118 - QD TYR 352 far 0 89 0 - 8.0-13.6 QD2 LEU 118 - QD TYR 52 far 0 89 0 - 9.0-10.9 Violated in 14 structures by 0.22 A. Peak 250 from c13ar.peaks (0.97, 6.82, 132.56 ppm; 3.77 A): 1 out of 6 assignments used, quality = 0.38: QG2 VAL 119 + QD TYR 52 OK 38 98 40 97 3.5-5.1 8189/2.2=65, 1753/252=50...(11) QG2 VAL 119 - QD TYR 352 far 7 98 8 - 2.7-7.7 HG LEU 65 - QD TYR 352 far 0 100 0 - 6.1-14.1 HG LEU 65 - QD TYR 52 far 0 100 0 - 6.2-9.4 QD2 LEU 68 - QD TYR 52 far 0 99 0 - 8.9-13.0 QD2 LEU 68 - QD TYR 352 far 0 99 0 - 10.0-16.5 Violated in 18 structures by 0.55 A. Peak 251 from c13ar.peaks (0.54, 6.82, 132.56 ppm; 4.32 A): 1 out of 2 assignments used, quality = 0.47: QD1 LEU 96 + QD TYR 52 OK 47 100 48 100 3.1-5.5 2.1/252=85, ~240=55...(12) QD1 LEU 96 - QD TYR 352 far 0 100 0 - 5.7-8.6 Violated in 9 structures by 0.28 A. Peak 252 from c13ar.peaks (-0.07, 6.82, 132.56 ppm; 3.76 A increased from 3.35 A): 1 out of 2 assignments used, quality = 0.92: QD2 LEU 96 + QD TYR 52 OK 92 100 93 100 1.5-3.5 240/2.2=71, 2.1/251=56...(16) QD2 LEU 96 - QD TYR 352 far 5 100 5 - 3.4-6.3 Violated in 0 structures by 0.00 A. Peak 254 from c13ar.peaks (4.53, 8.16, 137.22 ppm; 4.67 A): 0 out of 3 assignments used, quality = 0.00: HA ASP 120 - HE1 HIS 351 far 0 60 0 - 7.1-20.5 HA CYS 49 - HE1 HIS 351 far 0 100 0 - 7.4-26.4 HA CYS 49 - HE1 HIS 51 far 0 100 0 - 8.6-11.6 Violated in 20 structures by 5.06 A. Peak 255 from c13ar.peaks (3.81, 8.16, 137.22 ppm; 5.27 A): 0 out of 17 assignments used, quality = 0.00: HD3 PRO 58 - HE1 HIS 351 far 5 99 5 - 4.3-17.5 HD2 PRO 97 - HE1 HIS 51 far 5 97 5 - 5.6-9.8 HA ARG 66 - HE1 HIS 351 far 2 99 3 - 4.9-27.4 HA LYS 80 - HE1 HIS 351 far 2 89 3 - 5.2-32.5 HA GLU 54 - HE1 HIS 51 far 2 73 3 - 5.7-9.0 HA GLU 81 - HE1 HIS 351 far 2 68 3 - 4.0-29.0 HA LEU 62 - HE1 HIS 351 far 2 68 3 - 5.5-21.4 HA ARG 48 - HE1 HIS 351 far 2 65 3 - 5.5-26.5 HD3 PRO 98 - HE1 HIS 51 lone 0 63 35 1 3.1-13.1 HD2 PRO 97 - HE1 HIS 351 far 0 97 0 - 6.3-17.3 HD2 PRO 126 - HE1 HIS 351 far 0 92 0 - 6.5-30.1 HA3 GLY 94 - HE1 HIS 351 far 0 85 0 - 6.7-22.0 HA GLU 54 - HE1 HIS 351 far 0 73 0 - 7.2-19.0 HA LEU 62 - HE1 HIS 51 far 0 68 0 - 7.9-15.9 HD3 PRO 112 - HE1 HIS 351 far 0 100 0 - 9.6-24.1 HA3 GLY 94 - HE1 HIS 51 far 0 85 0 - 9.9-13.8 HD3 PRO 98 - HE1 HIS 351 far 0 63 0 - 10.0-20.5 Violated in 6 structures by 0.29 A. Peak 256 from c13ar.peaks (3.09, 8.16, 137.22 ppm; 4.92 A): 0 out of 6 assignments used, quality = 0.00: HD2 ARG 66 - HE1 HIS 351 far 7 100 8 - 3.6-28.0 HB2 PHE 92 - HE1 HIS 351 far 2 99 3 - 5.4-20.5 HE2 LYS 80 - HE1 HIS 351 far 2 95 3 - 5.2-34.0 HA CYS 69 - HE1 HIS 351 far 0 78 0 - 8.7-31.2 HB2 CYS 49 - HE1 HIS 351 far 0 95 0 - 9.1-27.1 HB2 CYS 49 - HE1 HIS 51 far 0 95 0 - 9.2-12.8 Violated in 17 structures by 4.78 A. Peak 257 from c13ar.peaks (2.90, 8.16, 137.22 ppm; 4.84 A increased from 4.56 A): 1 out of 4 assignments used, quality = 0.70: HB3 HIS 51 + HE1 HIS 51 OK 70 81 100 87 4.7-5.1 5.3=75, 2043/258=28, 784/7.5=26 HB3 HIS 51 - HE1 HIS 351 far 0 81 0 - 6.4-21.9 HB3 CYS 49 - HE1 HIS 351 far 0 96 0 - 8.6-27.8 HB3 CYS 49 - HE1 HIS 51 far 0 96 0 - 8.6-12.6 Violated in 1 structures by 0.01 A. Peak 258 from c13ar.peaks (2.17, 8.16, 137.22 ppm; 3.86 A): 1 out of 8 assignments used, quality = 0.82: QG GLU 53 + HE1 HIS 51 OK 82 90 95 95 1.9-4.7 2.5/259=52, 2092=45...(7) HB3 GLN 64 - HE1 HIS 351 far 2 63 3 - 3.3-23.9 HG2 PRO 98 - HE1 HIS 51 far 0 85 0 - 5.1-15.3 HB2 LEU 68 - HE1 HIS 351 far 0 99 0 - 5.5-28.5 QG GLU 53 - HE1 HIS 351 far 0 90 0 - 6.3-16.2 HB3 GLN 64 - HE1 HIS 51 far 0 63 0 - 6.6-13.5 HG3 PRO 58 - HE1 HIS 351 far 0 65 0 - 6.7-17.6 QG GLU 90 - HE1 HIS 351 far 0 60 0 - 8.5-24.5 Violated in 2 structures by 0.06 A. Peak 259 from c13ar.peaks (2.00, 8.16, 137.22 ppm; 4.47 A increased from 4.21 A): 1 out of 14 assignments used, quality = 0.70: HB2 GLU 53 + HE1 HIS 51 OK 70 78 93 96 2.7-5.1 2.5/258=81, 1.8/260=57 QB ARG 123 - HE1 HIS 351 far 2 78 3 - 4.6-21.9 QB GLU 54 - HE1 HIS 351 far 2 78 3 - 4.7-16.3 HB2 GLU 81 - HE1 HIS 351 far 0 87 0 - 5.2-29.7 QB GLU 54 - HE1 HIS 51 far 0 78 0 - 5.3-8.3 QG PRO 75 - HE1 HIS 351 far 0 98 0 - 5.6-30.4 HB3 GLU 60 - HE1 HIS 351 far 0 98 0 - 5.6-18.3 HB3 PRO 98 - HE1 HIS 51 far 0 99 0 - 6.0-17.1 HB2 GLU 53 - HE1 HIS 351 far 0 78 0 - 6.7-18.0 HB3 GLU 60 - HE1 HIS 51 far 0 98 0 - 6.9-13.8 QB ARG 70 - HE1 HIS 351 far 0 89 0 - 7.4-29.7 QB GLN 82 - HE1 HIS 351 far 0 100 0 - 8.4-30.7 HB3 PRO 126 - HE1 HIS 351 far 0 93 0 - 8.7-32.8 HG LEU 93 - HE1 HIS 351 far 0 100 0 - 9.4-21.8 Violated in 3 structures by 0.06 A. Peak 260 from c13ar.peaks (1.78, 8.16, 137.22 ppm; 5.30 A increased from 4.46 A): 1 out of 7 assignments used, quality = 0.99: HB3 GLU 53 + HE1 HIS 51 OK 99 99 100 100 2.3-5.2 1.8/259=96, 2.5/258=95 QB LEU 84 - HE1 HIS 351 far 2 65 3 - 3.3-25.6 HB3 ARG 124 - HE1 HIS 351 far 0 90 0 - 6.3-28.4 QE MET 83 - HE1 HIS 351 far 0 98 0 - 7.0-29.8 QB ARG 48 - HE1 HIS 351 far 0 100 0 - 7.2-25.8 HB3 GLU 53 - HE1 HIS 351 far 0 99 0 - 7.3-18.0 HG LEU 87 - HE1 HIS 351 far 0 68 0 - 8.0-30.2 Violated in 4 structures by 0.02 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 far 0 63 0 - 5.4-15.4 HB2 PHE 47 - QE PHE 50 far 0 93 0 - 6.6-9.6 HB2 PHE 47 - QE PHE 350 far 0 93 0 - 8.6-19.9 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 = 0.82: QB TYR 52 + QE PHE 50 OK 82 87 95 99 1.7-5.2 2.1/60=78, 2.5/2071=64...(9) QB TYR 52 - QE PHE 350 far 4 87 5 - 4.5-9.6 Violated in 1 structures by 0.06 A. Peak 263 from c13ar.peaks (2.62, 7.29, 130.75 ppm; 4.48 A increased from 4.22 A): 1 out of 4 assignments used, quality = 1.00: HB3 PHE 50 + QE PHE 50 OK 100 100 100 100 4.4-4.5 4.4=100 HB2 CYS 69 - QE PHE 350 far 0 89 0 - 6.7-20.2 HB3 PHE 50 - QE PHE 350 far 0 100 0 - 7.0-16.1 HB2 CYS 69 - QE PHE 50 far 0 89 0 - 8.6-11.9 Violated in 2 structures by 0.00 A. Peak 264 from c13ar.peaks (2.29, 7.29, 130.75 ppm; 3.86 A): 1 out of 14 assignments used, quality = 0.70: HB2 GLN 64 + QE PHE 50 OK 70 99 73 97 1.6-4.5 1.8/265=76, 275/2.2=62...(6) HB2 GLN 64 - QE PHE 350 far 2 99 3 - 4.4-14.8 QG GLU 54 - QE PHE 350 far 2 68 3 - 3.6-13.8 HG2 PRO 58 - QE PHE 350 far 0 60 0 - 5.8-11.6 QG GLU 125 - QE PHE 350 far 0 93 0 - 6.2-21.9 HG2 PRO 58 - QE PHE 50 far 0 60 0 - 7.0-9.4 QG GLU 54 - QE PHE 50 far 0 68 0 - 7.2-9.6 HB VAL 119 - QE PHE 350 far 0 83 0 - 7.3-12.9 HB2 LEU 89 - QE PHE 350 far 0 73 0 - 8.0-17.1 HB VAL 119 - QE PHE 50 far 0 83 0 - 8.1-11.0 HG2 PRO 97 - QE PHE 50 far 0 99 0 - 8.5-13.8 HG3 GLU 114 - QE PHE 350 far 0 83 0 - 9.1-16.7 HB2 LEU 89 - QE PHE 50 far 0 73 0 - 9.6-13.0 HG3 GLU 114 - QE PHE 50 far 0 83 0 - 9.8-15.4 Violated in 3 structures by 0.06 A. Peak 265 from c13ar.peaks (2.15, 7.29, 130.75 ppm; 3.80 A): 1 out of 16 assignments used, quality = 0.53: HB3 GLN 64 + QE PHE 50 OK 53 98 58 94 2.7-5.0 1.8/264=73, 276/2.2=58...(4) QG GLU 53 - QE PHE 50 poor 20 100 20 - 3.5-6.0 HB2 GLU 60 - QE PHE 50 poor 17 73 23 - 3.2-7.3 QG GLU 53 - QE PHE 350 far 5 100 5 - 2.4-13.3 HB2 GLU 60 - QE PHE 350 far 4 73 5 - 3.9-10.4 HB2 LEU 68 - QE PHE 50 far 2 95 3 - 4.2-9.3 QB GLU 67 - QE PHE 350 far 0 63 0 - 4.8-16.2 QB GLU 67 - QE PHE 50 far 0 63 0 - 5.1-8.5 HB3 GLN 64 - QE PHE 350 far 0 98 0 - 5.3-16.2 QB GLU 85 - QE PHE 350 far 0 65 0 - 5.8-16.3 HB2 LEU 68 - QE PHE 350 far 0 95 0 - 6.4-19.1 QG GLU 90 - QE PHE 50 far 0 97 0 - 8.0-12.5 QB GLN 71 - QE PHE 50 far 0 98 0 - 9.2-12.4 HB2 LEU 118 - QE PHE 350 far 0 60 0 - 9.2-18.0 QB GLU 85 - QE PHE 50 far 0 65 0 - 9.6-12.5 QG GLU 90 - QE PHE 350 far 0 97 0 - 10.0-16.7 Violated in 10 structures by 0.17 A. Peak 266 from c13ar.peaks (1.91, 7.29, 130.75 ppm; 3.28 A): 1 out of 10 assignments used, quality = 0.94: QB ALA 61 + QE PHE 50 OK 94 96 100 98 1.5-2.8 2.1/71=57, 1667=56...(11) QB ALA 61 - QE PHE 350 far 2 96 3 - 2.8-9.7 HB3 PRO 112 - QE PHE 350 far 0 100 0 - 4.6-12.5 HB3 PRO 112 - QE PHE 50 far 0 100 0 - 5.2-9.4 HB3 GLU 113 - QE PHE 350 far 0 95 0 - 6.0-13.9 HB3 GLU 113 - QE PHE 50 far 0 95 0 - 7.2-14.4 QB ARG 46 - QE PHE 50 far 0 85 0 - 7.6-9.6 HB2 LEU 93 - QE PHE 50 far 0 71 0 - 8.1-12.0 HG LEU 118 - QE PHE 350 far 0 60 0 - 8.2-15.8 HG LEU 122 - QE PHE 350 far 0 60 0 - 9.7-18.2 Violated in 2 structures by 0.03 A. Peak 267 from c13ar.peaks (1.62, 7.29, 130.75 ppm; 3.87 A): 1 out of 10 assignments used, quality = 0.95: QB ALA 95 + QE PHE 50 OK 95 100 95 100 1.6-5.5 1723=89, 278/2.2=86...(13) QB ALA 95 - QE PHE 350 far 10 100 10 - 3.8-8.7 QG ARG 66 - QE PHE 350 far 4 71 5 - 1.7-13.7 QG ARG 66 - QE PHE 50 far 0 71 0 - 5.3-8.1 QG ARG 48 - QE PHE 350 far 0 100 0 - 6.6-18.4 HG2 LYS 80 - QE PHE 350 far 0 99 0 - 8.0-21.0 QG ARG 48 - QE PHE 50 far 0 100 0 - 8.3-9.6 QB ALA 43 - QE PHE 50 far 0 99 0 - 8.8-10.7 QB ALA 43 - QE PHE 350 far 0 99 0 - 9.9-20.0 Violated in 1 structures by 0.11 A. Peak 268 from c13ar.peaks (1.44, 7.29, 130.75 ppm; 4.12 A): 0 out of 4 assignments used, quality = 0.00: QB ALA 55 - QE PHE 350 far 5 98 5 - 4.0-13.3 QB ALA 55 - QE PHE 50 far 0 98 0 - 6.9-8.6 HB3 LEU 118 - QE PHE 350 far 0 73 0 - 10.0-17.0 Violated in 20 structures by 3.52 A. Peak 269 from c13ar.peaks (1.05, 7.29, 130.75 ppm; 3.94 A): 1 out of 3 assignments used, quality = 0.21: QD1 LEU 68 + QE PHE 50 OK 21 100 23 95 3.0-5.3 279/2.2=86, 2009/4.4=34...(5) QD1 LEU 68 - QE PHE 350 far 0 100 0 - 5.7-15.2 Violated in 20 structures by 0.85 A. Peak 270 from c13ar.peaks (0.97, 7.29, 130.75 ppm; 5.07 A increased from 4.06 A): 1 out of 9 assignments used, quality = 0.95: HG LEU 65 + QE PHE 50 OK 95 100 95 100 1.9-5.7 283/2.2=89, 2.1/272=85...(9) QG2 VAL 119 - QE PHE 350 far 7 98 8 - 5.3-10.9 QD2 LEU 68 - QE PHE 50 far 5 99 5 - 5.2-7.3 HG LEU 65 - QE PHE 350 far 2 100 3 - 2.3-15.0 QG2 VAL 119 - QE PHE 50 far 0 98 0 - 6.4-8.5 QD2 LEU 68 - QE PHE 350 far 0 99 0 - 7.1-17.2 QD2 LEU 87 - QE PHE 350 far 0 68 0 - 7.5-17.3 QD2 LEU 87 - QE PHE 50 far 0 68 0 - 8.4-10.8 Violated in 2 structures by 0.07 A. Peak 271 from c13ar.peaks (0.76, 7.29, 130.75 ppm; 4.74 A increased from 3.99 A): 1 out of 11 assignments used, quality = 1.00: QD1 LEU 65 + QE PHE 50 OK 100 100 100 100 2.1-4.8 284/2.2=84, 2.1/272=78...(13) QD1 LEU 65 - QE PHE 350 far 10 100 10 - 3.1-11.0 QD1 LEU 84 - QE PHE 350 far 0 89 0 - 6.3-17.6 QD1 LEU 87 - QE PHE 50 far 0 89 0 - 6.4-9.3 QD1 LEU 87 - QE PHE 350 far 0 89 0 - 6.6-15.5 QD2 LEU 89 - QE PHE 50 far 0 85 0 - 7.3-10.4 QD2 LEU 89 - QE PHE 350 far 0 85 0 - 7.7-13.2 QD2 LEU 45 - QE PHE 350 far 0 65 0 - 8.0-21.2 QD1 LEU 84 - QE PHE 50 far 0 89 0 - 9.0-11.8 QD2 LEU 45 - QE PHE 50 far 0 65 0 - 9.7-12.3 Violated in 4 structures by 0.03 A. Peak 272 from c13ar.peaks (0.60, 7.29, 130.75 ppm; 4.63 A increased from 4.12 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 65 + QE PHE 50 OK 100 100 100 100 1.8-4.8 281/2.2=96, 2.1/271=73...(17) QD2 LEU 65 - QE PHE 350 far 2 100 3 - 3.9-12.0 Violated in 1 structures by 0.01 A. Peak 273 from c13ar.peaks (3.28, 7.02, 132.31 ppm; 3.13 A): 1 out of 5 assignments used, quality = 0.81: HB2 PHE 50 + QD PHE 50 OK 81 81 100 100 2.3-2.7 2.5=100 HB2 PHE 47 - QD PHE 50 far 0 99 0 - 5.4-7.8 HB2 PHE 50 - QD PHE 350 far 0 81 0 - 7.4-16.9 QD ARG 46 - QD PHE 50 far 0 68 0 - 8.3-10.0 HB2 PHE 47 - QD PHE 350 far 0 99 0 - 9.7-21.4 Violated in 0 structures by 0.00 A. Peak 274 from c13ar.peaks (2.63, 7.02, 132.31 ppm; 3.08 A): 1 out of 4 assignments used, quality = 0.89: HB3 PHE 50 + QD PHE 50 OK 89 89 100 100 2.3-2.7 2.5=100 HB2 CYS 69 - QD PHE 350 far 0 57 0 - 7.5-21.2 HB3 PHE 50 - QD PHE 350 far 0 89 0 - 8.1-17.7 HB2 CYS 69 - QD PHE 50 far 0 57 0 - 8.3-10.9 Violated in 0 structures by 0.00 A. Peak 275 from c13ar.peaks (2.28, 7.02, 132.31 ppm; 4.10 A): 1 out of 16 assignments used, quality = 0.99: HB2 GLN 64 + QD PHE 50 OK 99 100 100 99 1.5-4.5 1.8/276=81, 264/2.2=75...(6) QG GLU 54 - QD PHE 350 far 0 83 0 - 5.5-15.2 HB2 GLN 64 - QD PHE 350 far 0 100 0 - 6.1-15.9 HB2 LEU 89 - QD PHE 350 far 0 87 0 - 6.2-19.1 HG3 GLU 67 - QD PHE 50 far 0 57 0 - 6.4-9.0 HG3 GLU 85 - QD PHE 350 far 0 71 0 - 6.8-21.4 QG GLU 125 - QD PHE 350 far 0 83 0 - 7.5-22.6 HG2 PRO 58 - QD PHE 350 far 0 76 0 - 7.9-13.4 HG2 PRO 58 - QD PHE 50 far 0 76 0 - 8.3-11.4 QG GLU 54 - QD PHE 50 far 0 83 0 - 8.5-10.6 HB VAL 119 - QD PHE 50 far 0 93 0 - 9.1-12.9 HG2 PRO 97 - QD PHE 50 far 0 100 0 - 9.1-13.5 HG3 GLU 114 - QD PHE 350 far 0 93 0 - 9.1-18.9 HG3 GLU 67 - QD PHE 350 far 0 57 0 - 9.3-20.4 HB VAL 119 - QD PHE 350 far 0 93 0 - 9.4-14.6 HB2 LEU 89 - QD PHE 50 far 0 87 0 - 9.8-12.1 Violated in 1 structures by 0.02 A. Peak 276 from c13ar.peaks (2.14, 7.02, 132.31 ppm; 3.90 A): 1 out of 18 assignments used, quality = 0.57: HB3 GLN 64 + QD PHE 50 OK 57 100 60 96 2.6-5.3 1.8/275=70, 265/2.2=63...(5) QB GLN 59 - QD PHE 350 poor 13 65 20 - 2.7-13.1 HB2 GLU 60 - QD PHE 350 far 5 97 5 - 4.2-11.8 QG GLU 53 - QD PHE 350 far 5 90 5 - 3.1-14.8 QB GLU 85 - QD PHE 350 far 2 93 3 - 4.4-18.2 HB2 LEU 68 - QD PHE 50 far 2 68 3 - 4.0-7.8 QG GLU 53 - QD PHE 50 far 0 90 0 - 4.5-6.9 HB2 GLU 60 - QD PHE 50 far 0 97 0 - 5.4-9.1 QB GLU 67 - QD PHE 50 far 0 92 0 - 5.5-8.2 QB GLU 67 - QD PHE 350 far 0 92 0 - 6.3-17.1 HB3 GLN 64 - QD PHE 350 far 0 100 0 - 7.0-17.0 QB GLN 59 - QD PHE 50 far 0 65 0 - 7.7-9.4 QG GLU 90 - QD PHE 50 far 0 100 0 - 7.7-11.4 HB2 LEU 68 - QD PHE 350 far 0 68 0 - 7.9-20.3 QB GLN 71 - QD PHE 50 far 0 100 0 - 8.8-11.5 QB GLU 114 - QD PHE 350 far 0 76 0 - 9.2-17.6 QG GLU 90 - QD PHE 350 far 0 100 0 - 9.4-17.8 QB GLU 85 - QD PHE 50 far 0 93 0 - 9.8-12.1 Violated in 9 structures by 0.22 A. Peak 277 from c13ar.peaks (1.91, 7.02, 132.31 ppm; 3.89 A increased from 3.66 A): 1 out of 10 assignments used, quality = 0.95: QB ALA 61 + QD PHE 50 OK 95 96 100 100 1.8-3.9 266/2.2=82, ~71=45...(15) HB3 PRO 112 - QD PHE 350 far 15 100 15 - 3.1-14.6 QB ALA 61 - QD PHE 350 far 2 96 3 - 3.7-11.0 HB3 PRO 112 - QD PHE 50 far 0 100 0 - 5.6-9.5 QB ARG 46 - QD PHE 50 far 0 85 0 - 6.1-7.7 HB3 GLU 113 - QD PHE 350 far 0 95 0 - 6.4-16.1 HB2 LEU 93 - QD PHE 50 far 0 71 0 - 7.5-11.1 HB3 GLU 113 - QD PHE 50 far 0 95 0 - 8.1-14.9 HG LEU 118 - QD PHE 350 far 0 60 0 - 9.7-17.7 HB3 PRO 109 - QD PHE 350 far 0 85 0 - 9.9-19.3 Violated in 3 structures by 0.04 A. Peak 278 from c13ar.peaks (1.62, 7.02, 132.31 ppm; 3.01 A): 1 out of 8 assignments used, quality = 0.57: QB ALA 95 + QD PHE 50 OK 57 97 65 89 1.5-4.5 267/2.2=40, 8295/281=29...(10) QB ALA 95 - QD PHE 350 far 0 97 0 - 5.0-10.2 QG ARG 46 - QD PHE 50 far 0 71 0 - 6.4-9.0 QG ARG 48 - QD PHE 50 far 0 100 0 - 6.5-7.7 QG ARG 48 - QD PHE 350 far 0 100 0 - 6.7-19.9 QB ALA 43 - QD PHE 50 far 0 95 0 - 8.1-9.2 HG2 LYS 80 - QD PHE 350 far 0 100 0 - 8.2-21.7 HG LEU 45 - QD PHE 50 far 0 99 0 - 9.6-13.1 Violated in 6 structures by 0.17 A. Peak 279 from c13ar.peaks (1.05, 7.02, 132.31 ppm; 3.16 A): 1 out of 2 assignments used, quality = 0.42: QD1 LEU 68 + QD PHE 50 OK 42 100 50 85 2.4-4.1 269/2.2=44, 2510=33...(7) QD1 LEU 68 - QD PHE 350 far 0 100 0 - 7.3-16.2 Violated in 19 structures by 0.42 A. Peak 281 from c13ar.peaks (0.60, 7.02, 132.31 ppm; 3.32 A): 1 out of 2 assignments used, quality = 0.97: QD2 LEU 65 + QD PHE 50 OK 97 100 98 100 1.5-3.1 2403=65, 2370/2.5=48...(16) QD2 LEU 65 - QD PHE 350 far 0 100 0 - 4.5-13.3 Violated in 0 structures by 0.00 A. Peak 283 from c13ar.peaks (0.97, 7.02, 132.31 ppm; 4.36 A increased from 3.49 A): 1 out of 8 assignments used, quality = 1.00: HG LEU 65 + QD PHE 50 OK 100 100 100 100 1.6-4.6 2.1/281=93, 2.1/284=76...(14) QD2 LEU 68 - QD PHE 50 far 5 99 5 - 3.9-6.1 HG LEU 65 - QD PHE 350 far 2 100 3 - 3.3-16.3 QG2 VAL 119 - QD PHE 350 far 0 98 0 - 6.8-11.1 QD2 LEU 87 - QD PHE 350 far 0 68 0 - 7.3-18.0 QG2 VAL 119 - QD PHE 50 far 0 98 0 - 7.9-10.2 QD2 LEU 87 - QD PHE 50 far 0 68 0 - 8.1-9.7 QD2 LEU 68 - QD PHE 350 far 0 99 0 - 8.7-18.1 Violated in 4 structures by 0.05 A. Peak 284 from c13ar.peaks (0.76, 7.02, 132.31 ppm; 4.23 A increased from 3.56 A): 1 out of 10 assignments used, quality = 1.00: QD1 LEU 65 + QD PHE 50 OK 100 100 100 100 1.8-4.4 2.1/281=91, 2396=76...(18) QD1 LEU 65 - QD PHE 350 far 5 100 5 - 2.2-12.0 QD1 LEU 87 - QD PHE 50 far 0 89 0 - 6.0-7.9 QD2 LEU 89 - QD PHE 350 far 0 85 0 - 6.1-14.9 QD1 LEU 84 - QD PHE 350 far 0 89 0 - 6.9-18.2 QD1 LEU 87 - QD PHE 350 far 0 89 0 - 7.1-16.4 QD2 LEU 89 - QD PHE 50 far 0 85 0 - 7.6-9.9 QD2 LEU 45 - QD PHE 50 far 0 65 0 - 7.9-10.5 QD2 LEU 45 - QD PHE 350 far 0 65 0 - 8.9-22.5 QD1 LEU 84 - QD PHE 50 far 0 89 0 - 9.0-11.0 Violated in 2 structures by 0.01 A. Peak 285 from c13ar.peaks (3.11, 7.18, 129.20 ppm; 4.80 A): 1 out of 7 assignments used, quality = 0.21: HA CYS 69 + HZ PHE 47 OK 21 98 23 97 4.9-6.3 ~91=48, ~311=45...(10) HD2 ARG 66 - HZ PHE 347 far 13 87 15 - 3.6-18.7 HB2 PHE 92 - HZ PHE 47 far 7 100 8 - 5.1-6.5 HB2 CYS 49 - HZ PHE 347 far 0 68 0 - 5.9-27.8 HD2 ARG 66 - HZ PHE 47 far 0 87 0 - 7.2-10.3 HE2 LYS 80 - HZ PHE 347 far 0 68 0 - 9.0-25.1 HB2 CYS 49 - HZ PHE 47 far 0 68 0 - 9.4-10.9 Violated in 20 structures by 0.71 A. Peak 286 from c13ar.peaks (2.54, 7.18, 129.20 ppm; 4.21 A): 0 out of 2 assignments used, quality = 0.00: HG2 PRO 112 - HZ PHE 47 far 0 100 0 - 5.9-8.4 HG2 PRO 112 - HZ PHE 347 far 0 100 0 - 7.1-17.2 Violated in 20 structures by 3.36 A. Peak 288 from c13ar.peaks (1.70, 7.18, 129.20 ppm; 3.62 A): 2 out of 4 assignments used, quality = 0.99: HB3 LEU 87 + HZ PHE 47 OK 88 98 100 90 1.7-3.0 3103=35, 3.0/296=31...(8) QB GLN 91 + HZ PHE 47 OK 88 93 100 94 1.6-2.2 2.5/295=49, 3.1/85=41...(9) QB GLN 91 - HZ PHE 347 far 0 93 0 - 8.6-19.2 Violated in 0 structures by 0.00 A. Peak 290 from c13ar.peaks (2.34, 7.18, 129.20 ppm; 4.53 A increased from 4.03 A): 2 out of 3 assignments used, quality = 0.98: HB2 LEU 87 + HZ PHE 47 OK 86 92 95 99 2.0-4.6 1.8/3103=62, 3.0/296=51...(8) HB VAL 88 + HZ PHE 47 OK 83 85 98 100 2.3-4.7 2.1/294=86, 3.0/88=83...(10) HB VAL 88 - HZ PHE 347 far 0 85 0 - 8.2-17.4 Violated in 0 structures by 0.00 A. Peak 291 from c13ar.peaks (0.60, 7.18, 129.20 ppm; 4.43 A increased from 4.17 A): 1 out of 4 assignments used, quality = 1.00: QD2 LEU 65 + HZ PHE 47 OK 100 100 100 100 2.0-4.5 319/2.2=88, 2404/3.8=61...(16) HG2 ARG 44 - HZ PHE 47 far 0 100 0 - 6.6-10.1 QD2 LEU 65 - HZ PHE 347 far 0 100 0 - 9.0-16.1 Violated in 3 structures by 0.02 A. Peak 292 from c13ar.peaks (0.76, 7.18, 129.20 ppm; 4.03 A): 2 out of 10 assignments used, quality = 0.99: QD1 LEU 65 + HZ PHE 47 OK 98 98 100 100 2.0-4.5 2397/2.2=68, 2.1/291=62...(16) QD1 LEU 87 + HZ PHE 47 OK 74 76 100 97 2.0-4.1 304/3.8=50, 2.1/296=46...(13) QD2 LEU 89 - HZ PHE 47 far 0 71 0 - 5.4-7.5 QD1 LEU 84 - HZ PHE 47 far 0 76 0 - 6.0-7.4 HG LEU 73 - HZ PHE 47 far 0 60 0 - 7.1-8.6 QD2 LEU 89 - HZ PHE 347 far 0 71 0 - 7.3-17.1 QD1 LEU 65 - HZ PHE 347 far 0 98 0 - 8.3-14.6 QD1 LEU 84 - HZ PHE 347 far 0 76 0 - 8.4-18.2 QD1 LEU 87 - HZ PHE 347 far 0 76 0 - 8.8-17.2 Violated in 0 structures by 0.00 A. Peak 293 from c13ar.peaks (0.93, 7.18, 129.20 ppm; 4.46 A increased from 3.76 A): 1 out of 4 assignments used, quality = 0.76: QG1 VAL 88 + HZ PHE 47 OK 76 76 100 100 3.1-4.3 2.1/294=84, 3.2/88=79...(15) QG1 VAL 88 - HZ PHE 347 far 0 76 0 - 5.9-13.1 QD1 LEU 93 - HZ PHE 47 far 0 100 0 - 7.3-9.7 Violated in 7 structures by 0.07 A. Peak 294 from c13ar.peaks (1.13, 7.18, 129.20 ppm; 3.96 A increased from 3.73 A): 1 out of 3 assignments used, quality = 0.92: QG2 VAL 88 + HZ PHE 47 OK 92 92 100 100 2.4-4.1 3.2/88=66, 3164/2.2=63...(10) QG2 VAL 88 - HZ PHE 347 far 0 92 0 - 5.9-15.3 Violated in 2 structures by 0.01 A. Peak 295 from c13ar.peaks (1.31, 7.18, 129.20 ppm; 4.24 A): 1 out of 8 assignments used, quality = 0.57: HG3 GLN 91 + HZ PHE 47 OK 57 63 98 93 2.2-4.3 8294/291=49, 3.6/87=44...(9) HB3 LEU 62 - HZ PHE 347 far 0 99 0 - 5.1-15.3 HB3 LEU 89 - HZ PHE 47 far 0 68 0 - 5.9-7.6 HB3 LEU 62 - HZ PHE 47 far 0 99 0 - 6.4-10.1 HG3 GLN 91 - HZ PHE 347 far 0 63 0 - 8.0-20.5 HB3 LEU 89 - HZ PHE 347 far 0 68 0 - 9.5-20.7 QG2 THR 56 - HZ PHE 347 far 0 73 0 - 9.7-18.2 Violated in 1 structures by 0.01 A. Peak 296 from c13ar.peaks (1.80, 7.18, 129.20 ppm; 4.76 A increased from 3.81 A): 1 out of 10 assignments used, quality = 0.98: HG LEU 87 + HZ PHE 47 OK 98 99 100 99 2.4-4.8 3.0/3103=57, 2.1/8274=56...(9) HG3 PRO 112 - HZ PHE 47 poor 18 83 28 78 4.3-10.1 3778/294=50...(4) QB ARG 48 - HZ PHE 47 far 13 85 15 - 4.7-6.7 HG3 PRO 112 - HZ PHE 347 far 0 83 0 - 6.0-16.9 HG LEU 86 - HZ PHE 47 far 0 100 0 - 6.1-9.2 HG LEU 84 - HZ PHE 47 far 0 89 0 - 6.5-9.2 HB3 GLU 53 - HZ PHE 347 far 0 97 0 - 7.9-23.3 HG LEU 84 - HZ PHE 347 far 0 89 0 - 8.4-21.6 QB ARG 48 - HZ PHE 347 far 0 85 0 - 8.6-23.2 QE MET 83 - HZ PHE 47 far 0 63 0 - 9.0-10.2 Violated in 1 structures by 0.00 A. Peak 297 from c13ar.peaks (3.28, 7.24, 132.05 ppm; 3.62 A): 1 out of 4 assignments used, quality = 0.99: HB2 PHE 47 + QD PHE 47 OK 99 99 100 100 2.3-2.5 2.4=100 HB2 PHE 50 - QD PHE 47 far 4 81 5 - 4.0-6.3 QD ARG 46 - QD PHE 47 far 0 68 0 - 4.9-7.7 HB2 PHE 50 - QD PHE 347 far 0 81 0 - 9.9-20.9 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 5 assignments used, quality = 0.93: HB3 PHE 47 + QD PHE 47 OK 93 93 100 100 2.3-2.6 2.4=100 HD3 ARG 66 - QD PHE 347 poor 19 97 20 - 1.9-17.3 HD3 ARG 66 - QD PHE 47 far 0 97 0 - 7.1-9.2 HB3 PHE 92 - QD PHE 47 far 0 100 0 - 7.4-9.3 HB3 PHE 92 - QD PHE 347 far 0 100 0 - 10.0-16.7 Violated in 0 structures by 0.00 A. Peak 299 from c13ar.peaks (2.80, 7.24, 132.05 ppm; 4.01 A): 0 out of 2 assignments used, quality = 0.00: QB TYR 52 - QD PHE 47 far 0 93 0 - 8.5-10.6 QB TYR 52 - QD PHE 347 far 0 93 0 - 9.6-16.6 Violated in 20 structures by 5.19 A. Peak 300 from c13ar.peaks (2.54, 7.24, 132.05 ppm; 4.22 A): 0 out of 2 assignments used, quality = 0.00: HG2 PRO 112 - QD PHE 347 far 0 100 0 - 6.2-17.0 HG2 PRO 112 - QD PHE 47 far 0 100 0 - 7.2-10.5 Violated in 20 structures by 4.70 A. Peak 301 from c13ar.peaks (2.17, 7.24, 132.05 ppm; 3.74 A): 1 out of 11 assignments used, quality = 0.96: HB2 LEU 68 + QD PHE 47 OK 96 99 98 99 1.4-3.3 3.1/306=55, 1.8/2523=49...(13) QG GLU 53 - QD PHE 347 far 2 90 3 - 4.2-20.0 QB GLN 71 - QD PHE 47 far 0 63 0 - 5.5-7.5 HB3 GLN 64 - QD PHE 47 far 0 63 0 - 5.7-7.6 QG GLU 90 - QD PHE 47 far 0 60 0 - 6.3-9.1 HB3 GLN 64 - QD PHE 347 far 0 63 0 - 7.8-20.3 QG GLU 90 - QD PHE 347 far 0 60 0 - 8.3-19.6 HG3 GLU 41 - QD PHE 47 far 0 68 0 - 8.7-11.4 QG GLU 53 - QD PHE 47 far 0 90 0 - 9.5-12.9 HG3 MET 83 - QD PHE 47 far 0 85 0 - 9.9-11.8 HB2 LEU 68 - QD PHE 347 far 0 99 0 - 9.9-22.6 Violated in 0 structures by 0.00 A. Peak 302 from c13ar.peaks (1.34, 7.24, 132.05 ppm; 4.51 A increased from 4.24 A): 1 out of 8 assignments used, quality = 0.97: HB3 LEU 65 + QD PHE 47 OK 97 97 100 100 2.8-4.7 315/2.2=84, 3.0/102=71...(18) HB3 LEU 89 - QD PHE 347 far 0 99 0 - 6.6-20.6 HB3 LEU 62 - QD PHE 347 far 0 71 0 - 6.7-15.1 HB3 LEU 62 - QD PHE 47 far 0 71 0 - 7.2-10.8 HB3 LEU 86 - QD PHE 47 far 0 100 0 - 7.6-9.0 HB3 LEU 89 - QD PHE 47 far 0 99 0 - 8.6-9.9 HB3 LEU 65 - QD PHE 347 far 0 97 0 - 8.8-18.3 Violated in 5 structures by 0.04 A. Peak 303 from c13ar.peaks (0.60, 7.24, 132.05 ppm; 3.99 A increased from 3.54 A): 1 out of 4 assignments used, quality = 1.00: QD2 LEU 65 + QD PHE 47 OK 100 100 100 100 2.7-4.1 2404=98, 319/2.2=77...(16) HG2 ARG 44 - QD PHE 47 far 10 100 10 - 4.1-6.8 QD2 LEU 65 - QD PHE 347 far 0 100 0 - 7.9-15.8 Violated in 1 structures by 0.01 A. Peak 304 from c13ar.peaks (0.76, 7.24, 132.05 ppm; 3.95 A): 1 out of 11 assignments used, quality = 0.64: QD1 LEU 87 + QD PHE 47 OK 64 89 90 81 1.9-3.1 8274/3.8=32, 318/2.2=30...(11) QD1 LEU 65 - QD PHE 47 far 15 100 15 - 4.0-5.2 QD2 LEU 89 - QD PHE 347 far 0 85 0 - 5.3-17.1 QD2 LEU 45 - QD PHE 47 far 0 65 0 - 5.5-6.8 QD1 LEU 84 - QD PHE 47 far 0 89 0 - 5.7-6.9 QD1 LEU 84 - QD PHE 347 far 0 89 0 - 7.1-17.9 QD2 LEU 89 - QD PHE 47 far 0 85 0 - 7.3-9.5 QD1 LEU 65 - QD PHE 347 far 0 100 0 - 7.8-14.2 QD1 LEU 87 - QD PHE 347 far 0 89 0 - 8.1-16.8 QD2 LEU 45 - QD PHE 347 far 0 65 0 - 9.2-24.9 Violated in 6 structures by 0.21 A. Peak 305 from c13ar.peaks (0.97, 7.24, 132.05 ppm; 4.46 A increased from 3.76 A): 2 out of 5 assignments used, quality = 1.00: QD2 LEU 68 + QD PHE 47 OK 100 100 100 100 1.7-4.5 2530=95, 2.1/306=88...(17) HG LEU 65 + QD PHE 47 OK 39 98 40 100 3.6-5.8 2.1/303=83, 2.1/2398=78...(14) HG LEU 65 - QD PHE 347 far 0 98 0 - 7.6-18.5 QD2 LEU 68 - QD PHE 347 far 0 100 0 - 8.7-20.2 Violated in 0 structures by 0.00 A. Peak 306 from c13ar.peaks (1.07, 7.24, 132.05 ppm; 3.75 A): 1 out of 3 assignments used, quality = 0.78: QD1 LEU 68 + QD PHE 47 OK 78 78 100 100 1.9-3.3 3.1/301=55, 2.1/2530=51...(16) QD1 LEU 68 - QD PHE 347 far 0 78 0 - 8.1-18.6 Violated in 0 structures by 0.00 A. Peak 307 from c13ar.peaks (1.58, 7.24, 132.05 ppm; 3.71 A): 0 out of 6 assignments used, quality = 0.00: QG ARG 66 - QD PHE 347 poor 19 93 20 - 2.1-15.0 QB ALA 63 - QD PHE 347 far 5 63 8 - 2.6-12.7 QG ARG 66 - QD PHE 47 far 0 93 0 - 5.5-6.6 QB ALA 63 - QD PHE 47 far 0 63 0 - 7.5-8.6 QG ARG 74 - QD PHE 47 far 0 98 0 - 8.9-9.9 Violated in 12 structures by 0.97 A. Peak 308 from c13ar.peaks (3.06, 7.37, 131.27 ppm; 4.44 A): 1 out of 9 assignments used, quality = 0.83: HB3 PHE 47 + QE PHE 47 OK 83 83 100 100 4.4-4.5 4.4=100 HD3 ARG 66 - QE PHE 347 lone 0 89 25 1 1.8-15.3 HB3 PHE 92 - QE PHE 47 far 0 100 0 - 5.5-7.5 HD3 ARG 66 - QE PHE 47 far 0 89 0 - 6.2-8.5 HB2 CYS 49 - QE PHE 347 far 0 68 0 - 6.5-25.3 HB2 CYS 49 - QE PHE 47 far 0 68 0 - 7.9-9.0 HE2 LYS 80 - QE PHE 347 far 0 68 0 - 8.2-22.4 HE2 LYS 80 - QE PHE 47 far 0 68 0 - 8.9-13.5 HB3 PHE 92 - QE PHE 347 far 0 100 0 - 9.0-15.1 Violated in 1 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 3 assignments used, quality = 0.93: HB2 PHE 47 + QE PHE 47 OK 93 93 100 100 4.4-4.4 4.4=100 HB2 PHE 50 - QE PHE 47 poor 14 63 23 - 3.9-6.2 HB2 PHE 50 - QE PHE 347 far 0 63 0 - 7.9-19.7 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 47 far 0 65 0 - 8.1-10.0 QB TYR 52 - QE PHE 347 far 0 65 0 - 8.4-15.7 Violated in 20 structures by 4.32 A. Peak 311 from c13ar.peaks (2.52, 7.37, 131.27 ppm; 4.67 A increased from 3.93 A): 1 out of 5 assignments used, quality = 0.93: HB3 CYS 69 + QE PHE 47 OK 93 93 100 100 3.1-4.5 2549=66, 2542/2.2=61...(10) HG2 PRO 112 - QE PHE 47 far 2 93 3 - 5.2-8.5 HG2 PRO 112 - QE PHE 347 far 0 93 0 - 6.2-15.6 HG2 GLN 59 - QE PHE 347 far 0 83 0 - 8.8-18.1 HB3 CYS 69 - QE PHE 347 far 0 93 0 - 9.1-20.1 Violated in 1 structures by 0.00 A. Peak 312 from c13ar.peaks (2.60, 7.37, 131.27 ppm; 5.05 A increased from 4.04 A): 2 out of 6 assignments used, quality = 1.00: HB2 CYS 69 + QE PHE 47 OK 100 100 100 100 4.2-5.1 1.8/311=88, 2547/2.2=71...(10) HB3 PHE 50 + QE PHE 47 OK 45 92 58 86 3.8-6.2 2370/319=73, 2010/2397=47 HD3 ARG 44 - QE PHE 47 far 12 98 13 - 4.9-7.7 HB3 PHE 50 - QE PHE 347 far 0 92 0 - 7.4-19.9 HB2 CYS 69 - QE PHE 347 far 0 100 0 - 7.7-19.4 HB2 PRO 97 - QE PHE 347 far 0 89 0 - 9.8-23.6 Violated in 0 structures by 0.00 A. Peak 313 from c13ar.peaks (1.91, 7.37, 131.27 ppm; 3.82 A): 0 out of 12 assignments used, quality = 0.00: HB3 GLU 113 - QE PHE 347 far 5 99 5 - 3.2-17.1 QB ALA 61 - QE PHE 47 far 0 87 0 - 5.2-7.9 HB3 PRO 112 - QE PHE 47 far 0 100 0 - 5.7-8.5 HB2 LEU 93 - QE PHE 47 far 0 85 0 - 7.1-9.3 QB ARG 46 - QE PHE 47 far 0 95 0 - 7.2-7.6 HB3 GLU 81 - QE PHE 347 far 0 63 0 - 7.4-22.9 QB ALA 61 - QE PHE 347 far 0 87 0 - 7.7-13.3 HB3 PRO 112 - QE PHE 347 far 0 100 0 - 7.7-15.1 HB3 GLU 113 - QE PHE 47 far 0 99 0 - 8.2-14.4 QB ARG 46 - QE PHE 347 far 0 95 0 - 9.4-22.8 HB3 GLU 81 - QE PHE 47 far 0 63 0 - 9.6-12.1 HB3 PRO 109 - QE PHE 47 far 0 71 0 - 9.8-12.8 Violated in 18 structures by 1.17 A. Peak 314 from c13ar.peaks (1.69, 7.37, 131.27 ppm; 3.84 A): 2 out of 6 assignments used, quality = 1.00: QB GLN 91 + QE PHE 47 OK 98 100 100 98 1.5-2.6 3.1/98=44, 3217/319=35...(11) HB3 LEU 87 + QE PHE 47 OK 92 100 100 93 1.6-2.8 3103/2.2=43, ~304=30...(9) QB GLN 91 - QE PHE 347 far 0 100 0 - 7.1-17.3 HB3 MET 83 - QE PHE 47 far 0 78 0 - 8.0-10.0 HB3 LEU 87 - QE PHE 347 far 0 100 0 - 9.8-19.7 Violated in 0 structures by 0.00 A. Peak 315 from c13ar.peaks (1.34, 7.37, 131.27 ppm; 3.97 A): 1 out of 8 assignments used, quality = 0.97: HB3 LEU 65 + QE PHE 47 OK 97 97 100 100 1.5-2.7 3.1/319=63, 302/2.2=57...(21) HB3 LEU 62 - QE PHE 347 far 0 71 0 - 4.7-13.7 HB3 LEU 62 - QE PHE 47 far 0 71 0 - 5.7-9.2 HB3 LEU 86 - QE PHE 47 far 0 100 0 - 6.1-7.8 HB3 LEU 89 - QE PHE 47 far 0 99 0 - 6.5-7.8 HB3 LEU 65 - QE PHE 347 far 0 97 0 - 7.7-16.7 HB3 LEU 89 - QE PHE 347 far 0 99 0 - 7.8-19.0 Violated in 0 structures by 0.00 A. Peak 316 from c13ar.peaks (1.10, 7.37, 131.27 ppm; 3.88 A): 1 out of 4 assignments used, quality = 0.95: QG2 VAL 88 + QE PHE 47 OK 95 97 98 100 1.7-3.9 3164=87, 3165/2.2=61...(20) QG2 VAL 88 - QE PHE 347 far 0 97 0 - 4.9-13.9 QG1 VAL 119 - QE PHE 47 far 0 99 0 - 9.3-11.5 Violated in 7 structures by 0.06 A. Peak 317 from c13ar.peaks (0.95, 7.37, 131.27 ppm; 4.70 A increased from 3.76 A): 1 out of 6 assignments used, quality = 0.78: HG LEU 65 + QE PHE 47 OK 78 78 100 100 2.2-4.6 2.1/319=94, 2.1/2397=88...(15) QD2 LEU 68 - QE PHE 47 far 2 95 3 - 2.7-6.2 HG LEU 65 - QE PHE 347 far 0 78 0 - 6.8-17.0 QD1 LEU 93 - QE PHE 47 far 0 81 0 - 6.8-9.1 QD2 LEU 68 - QE PHE 347 far 0 95 0 - 8.9-18.6 Violated in 1 structures by 0.00 A. Peak 318 from c13ar.peaks (0.76, 7.37, 131.27 ppm; 3.85 A): 2 out of 10 assignments used, quality = 1.00: QD1 LEU 65 + QE PHE 47 OK 98 98 100 100 2.2-4.1 2397=85, 2.1/319=75...(22) QD1 LEU 87 + QE PHE 47 OK 74 76 100 98 1.9-2.6 304/2.2=65, 8274/2.2=33...(21) QD1 LEU 84 - QE PHE 47 far 0 76 0 - 5.4-6.4 QD2 LEU 89 - QE PHE 47 far 0 71 0 - 5.5-7.7 QD2 LEU 89 - QE PHE 347 far 0 71 0 - 5.8-15.7 HG LEU 73 - QE PHE 47 far 0 60 0 - 6.5-7.6 QD1 LEU 65 - QE PHE 347 far 0 98 0 - 6.8-13.2 QD1 LEU 84 - QE PHE 347 far 0 76 0 - 7.0-16.6 QD1 LEU 87 - QE PHE 347 far 0 76 0 - 7.7-15.5 Violated in 0 structures by 0.00 A. Peak 319 from c13ar.peaks (0.60, 7.37, 131.27 ppm; 3.64 A): 1 out of 4 assignments used, quality = 1.00: QD2 LEU 65 + QE PHE 47 OK 100 100 100 100 1.8-3.8 2405=91, 2404/2.2=61...(21) HG2 ARG 44 - QE PHE 47 far 0 100 0 - 4.8-8.1 QD2 LEU 65 - QE PHE 347 far 0 100 0 - 7.5-14.7 Violated in 1 structures by 0.01 A. Peak 320 from c13ar.peaks (7.72, 7.04, 120.66 ppm; 5.48 A increased from 4.38 A): 1 out of 7 assignments used, quality = 0.99: H HIS 51 + HD2 HIS 51 OK 99 100 100 100 2.8-5.3 5.7=87, 784/4.0=85...(5) H THR 56 - HD2 HIS 351 poor 20 100 20 - 4.5-15.9 H ALA 63 - HD2 HIS 351 far 10 99 10 - 0.7-18.8 H ALA 63 - HD2 HIS 51 far 5 99 5 - 5.5-13.0 H THR 56 - HD2 HIS 51 far 0 100 0 - 6.7-10.0 H GLU 90 - HD2 HIS 351 far 0 65 0 - 8.1-24.7 H HIS 51 - HD2 HIS 351 far 0 100 0 - 8.5-19.1 Violated in 0 structures by 0.00 A. Peak 321 from c13ar.peaks (8.95, 7.18, 129.20 ppm; 4.52 A): 1 out of 4 assignments used, quality = 0.99: H VAL 88 + HZ PHE 47 OK 99 99 100 100 2.1-3.2 3.0/88=84, 4.0/294=60...(13) H GLU 113 - HZ PHE 347 far 0 73 0 - 7.1-18.7 H GLU 113 - HZ PHE 47 far 0 73 0 - 7.5-11.8 H VAL 88 - HZ PHE 347 far 0 99 0 - 9.9-19.9 Violated in 0 structures by 0.00 A. Peak 322 from c13ar.peaks (8.39, 7.24, 132.05 ppm; 4.71 A): 1 out of 2 assignments used, quality = 0.87: H ARG 48 + QD PHE 47 OK 87 87 100 100 1.9-4.0 4.2=100 H ALA 55 - QD PHE 347 far 0 95 0 - 8.3-21.3 Violated in 0 structures by 0.00 A. Peak 323 from c13ar.peaks (7.10, 7.40, 125.83 ppm; 3.01 A): 1 out of 2 assignments used, quality = 1.00: HZ3 TRP 72 + HH2 TRP 72 OK 100 100 100 100 2.4-2.4 2.4=100 HE3 TRP 72 - HH2 TRP 72 far 0 97 0 - 4.3-4.3 Violated in 0 structures by 0.00 A. Peak 324 from c13ar.peaks (7.40, 7.10, 120.66 ppm; 3.22 A): 1 out of 3 assignments used, quality = 1.00: HH2 TRP 72 + HZ3 TRP 72 OK 100 100 100 100 2.4-2.4 2.4=100 H GLU 67 - HZ3 TRP 372 far 0 96 0 - 7.0-22.2 H GLU 67 - HZ3 TRP 72 far 0 96 0 - 8.3-10.5 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 5 assignments used, quality = 0.97: HH2 TRP 72 + HE3 TRP 72 OK 97 97 100 100 4.3-4.3 4.3=100 QE PHE 47 - HE3 TRP 72 poor 8 87 33 28 3.9-5.6 2538/123=14, 318/209=12 HZ2 TRP 72 - HE3 TRP 72 far 0 78 0 - 5.0-5.0 H GLU 67 - HE3 TRP 72 far 0 100 0 - 8.5-9.9 H GLU 67 - HE3 TRP 372 far 0 100 0 - 9.0-24.1 Violated in 0 structures by 0.00 A. Peak 8116 from fc12no.peaks (2.19, 0.88, 12.75 ppm; 3.82 A): 0 out of 4 assignments used, quality = 0.00: HG3 PRO 58 - QD1 ILE 100 far 17 100 18 - 3.4-7.5 HG3 PRO 58 - QD1 ILE 400 far 5 100 5 - 3.8-13.7 HG2 PRO 98 - QD1 ILE 100 far 0 100 0 - 4.7-7.4 HG2 PRO 98 - QD1 ILE 400 far 0 100 0 - 5.4-15.1 Violated in 18 structures by 0.86 A. Peak 8117 from fc12no.peaks (2.28, 0.88, 12.75 ppm; 3.82 A): 3 out of 16 assignments used, quality = 1.00: HG2 PRO 97 + QD1 ILE 100 OK 99 99 100 100 1.5-3.2 2.3/2728=76, 2.3/2731=57...(26) QG GLU 54 + QD1 ILE 100 OK 66 94 83 85 1.9-4.7 2190/3485=41, 3876=40...(8) HB VAL 119 + QD1 ILE 100 OK 60 99 75 81 1.7-4.8 ~3953=41, ~1610=36...(6) HG2 PRO 58 - QD1 ILE 100 far 7 90 8 - 3.2-6.2 HG2 PRO 58 - QD1 ILE 400 far 7 90 8 - 3.9-12.7 QG GLU 54 - QD1 ILE 400 far 0 94 0 - 4.7-9.5 HB VAL 119 - QD1 ILE 400 far 0 99 0 - 5.3-12.1 QG GLU 125 - QD1 ILE 100 far 0 65 0 - 5.6-10.4 HG3 GLU 114 - QD1 ILE 400 far 0 99 0 - 5.6-19.5 HG2 PRO 97 - QD1 ILE 400 far 0 99 0 - 6.1-12.1 HB2 LEU 89 - QD1 ILE 400 far 0 97 0 - 7.5-19.8 QB GLN 107 - QD1 ILE 100 far 0 78 0 - 8.0-9.9 QG GLU 125 - QD1 ILE 400 far 0 65 0 - 8.0-17.1 HG3 GLU 85 - QD1 ILE 400 far 0 87 0 - 9.3-22.4 HB2 GLN 64 - QD1 ILE 100 far 0 99 0 - 9.6-14.7 QB GLN 107 - QD1 ILE 400 far 0 78 0 - 9.6-16.7 Violated in 0 structures by 0.00 A. Peak 8118 from fc12no.peaks (2.14, 3.93, 55.56 ppm; 3.97 A increased from 3.73 A): 2 out of 19 assignments used, quality = 0.82: QB GLU 114 + HA ALA 115 OK 68 72 98 96 3.8-4.0 3859/2.9=50, 1685/2.1=31...(11) HB2 LEU 118 + HA ALA 115 OK 45 87 53 98 3.7-5.1 3.1/3942=61, 3.0/3888=49...(11) QB GLN 59 - HA ALA 416 far 6 65 10 - 2.6-14.9 HB2 GLU 60 - HA ALA 416 far 5 96 5 - 3.8-16.1 QB GLN 59 - HA ALA 116 far 3 65 5 - 4.1-7.3 HB2 LEU 118 - HA ALA 116 far 0 90 0 - 4.9-7.0 QB GLN 59 - HA ALA 115 far 0 62 0 - 6.2-11.4 HB3 GLN 64 - HA ALA 416 far 0 100 0 - 6.7-19.6 QB GLU 114 - HA ALA 116 far 0 75 0 - 6.9-7.3 QB GLN 59 - HA ALA 415 far 0 62 0 - 7.0-18.7 QG GLU 90 - HA ALA 115 far 0 98 0 - 7.3-11.5 HB2 GLU 60 - HA ALA 116 far 0 96 0 - 7.6-10.8 HB3 GLN 64 - HA ALA 415 far 0 98 0 - 8.2-22.2 HB2 GLU 60 - HA ALA 415 far 0 93 0 - 8.2-20.3 QB GLU 67 - HA ALA 416 far 0 91 0 - 8.4-18.1 QG GLU 53 - HA ALA 116 far 0 90 0 - 8.6-13.1 QB GLU 67 - HA ALA 415 far 0 88 0 - 8.6-20.0 QG GLU 53 - HA ALA 416 far 0 90 0 - 8.7-13.2 QB GLU 85 - HA ALA 115 far 0 90 0 - 8.7-12.5 Violated in 1 structures by 0.00 A. Peak 8119 from fc12no.peaks (2.35, 3.93, 55.56 ppm; 3.77 A): 0 out of 10 assignments used, quality = 0.00: HG3 GLU 60 - HA ALA 416 far 0 99 0 - 4.5-17.7 HG2 GLN 101 - HA ALA 116 far 0 67 0 - 5.3-10.6 HG2 GLN 101 - HA ALA 416 far 0 67 0 - 5.9-18.9 HG2 GLN 101 - HA ALA 115 far 0 65 0 - 6.8-11.5 HG2 GLN 101 - HA ALA 415 far 0 65 0 - 8.1-22.7 QG GLU 99 - HA ALA 116 far 0 97 0 - 8.1-11.9 HG3 GLU 60 - HA ALA 116 far 0 99 0 - 8.6-11.6 QG GLU 99 - HA ALA 416 far 0 97 0 - 8.7-19.3 HG3 GLU 60 - HA ALA 415 far 0 97 0 - 9.2-21.7 HB VAL 88 - HA ALA 115 far 0 67 0 - 9.9-13.0 Violated in 20 structures by 3.22 A. Peak 8120 from fc12no.peaks (8.49, 3.93, 55.56 ppm; 4.10 A): 3 out of 11 assignments used, quality = 0.99: H ALA 116 + HA ALA 116 OK 86 86 100 100 2.7-2.9 3.0=100 H ALA 116 + HA ALA 115 OK 83 83 100 100 3.4-3.5 3.6=100 H GLN 59 + HA ALA 116 OK 47 100 48 99 3.2-6.7 840/2.1=63, 3.9/8252=51...(12) H GLN 59 - HA ALA 416 far 0 100 0 - 6.0-14.7 H GLN 101 - HA ALA 116 far 0 98 0 - 7.1-10.1 H GLN 101 - HA ALA 416 far 0 98 0 - 7.4-19.3 H GLN 59 - HA ALA 115 far 0 98 0 - 7.8-11.5 H LEU 89 - HA ALA 115 far 0 79 0 - 8.4-11.0 H GLN 101 - HA ALA 115 far 0 95 0 - 8.5-11.0 H LEU 89 - HA ALA 116 far 0 82 0 - 9.7-11.4 H GLN 101 - HA ALA 415 far 0 95 0 - 9.8-22.9 Violated in 0 structures by 0.00 A. Peak 8121 from fc12no.peaks (7.84, 3.93, 55.56 ppm; 4.29 A): 3 out of 4 assignments used, quality = 0.99: H LEU 118 + HA ALA 115 OK 96 97 100 99 3.4-3.9 586=64, 3921/3942=61...(9) H LEU 118 + HA ALA 116 OK 67 99 70 97 3.5-4.9 574/3.6=75, 8239/3959=40...(7) H GLU 114 + HA ALA 115 OK 37 94 40 98 4.5-5.3 534/2.9=86, 1689/2.1=44...(7) H GLU 114 - HA ALA 116 far 0 97 0 - 6.0-6.9 Violated in 0 structures by 0.00 A. Peak 8122 from fc12no.peaks (0.78, 1.77, 15.66 ppm; 2.87 A increased from 2.70 A): 1 out of 4 assignments used, quality = 0.71: ?HB3 LEU 73 + QE MET 83 OK 71 97 100 73 2.0-2.7 8277/1635=20...(13) HG LEU 73 - QE MET 83 far 0 95 0 - 3.5-4.8 QD2 LEU 93 - QE MET 383 far 0 85 0 - 8.8-19.3 QD1 LEU 65 - QE MET 83 far 0 71 0 - 9.4-10.9 Violated in 0 structures by 0.00 A. Peak 8123 from fc12no.peaks (1.17, 1.77, 15.66 ppm; 3.56 A): 0 out of 3 assignments used, quality = 0.00: ?HB3 LEU 73 - QE MET 83 lone 13 97 100 13 2.0-2.7 730/8127=13 HG3 LYS 80 - QE MET 83 far 0 100 0 - 4.3-6.6 HG3 LYS 80 - QE MET 383 far 0 100 0 - 9.2-18.7 Violated in 0 structures by 0.00 A. Peak 8124 from fc12no.peaks (2.21, 1.77, 15.66 ppm; 3.47 A): 1 out of 6 assignments used, quality = 0.97: HB2 MET 83 + QE MET 83 OK 97 98 100 99 1.6-2.3 2977=84, 3.0/8130=41...(11) HB VAL 77 - QE MET 83 far 0 83 0 - 4.2-6.1 HG3 GLU 81 - QE MET 83 far 0 98 0 - 5.5-7.7 HG3 GLU 81 - QE MET 383 far 0 98 0 - 8.1-21.7 HG3 GLU 113 - QE MET 383 far 0 95 0 - 8.7-19.3 HG3 GLU 113 - QE MET 83 far 0 95 0 - 8.9-15.2 Violated in 0 structures by 0.00 A. Peak 8125 from fc12no.peaks (2.62, 1.77, 15.66 ppm; 4.11 A): 1 out of 5 assignments used, quality = 0.78: HG2 MET 83 + QE MET 83 OK 78 78 100 100 2.6-3.1 3.3=100 HB2 CYS 69 - QE MET 83 far 5 90 5 - 4.4-6.0 HD3 ARG 44 - QE MET 383 far 0 98 0 - 7.1-24.9 HD3 ARG 44 - QE MET 83 far 0 98 0 - 8.5-9.6 HB3 ASP 37 - QE MET 83 far 0 78 0 - 9.3-11.9 Violated in 0 structures by 0.00 A. Peak 8126 from fc12no.peaks (3.01, 1.77, 15.66 ppm; 3.70 A): 0 out of 5 assignments used, quality = 0.00: HE3 LYS 80 - QE MET 83 far 6 63 10 - 2.4-6.9 HD3 ARG 66 - QE MET 83 far 0 68 0 - 7.6-10.1 HE3 LYS 80 - QE MET 383 far 0 63 0 - 8.7-19.0 HB3 PHE 47 - QE MET 83 far 0 76 0 - 9.8-11.0 HB3 PHE 47 - QE MET 383 far 0 76 0 - 10.0-24.1 Violated in 18 structures by 1.75 A. Peak 8127 from fc12no.peaks (3.79, 1.77, 15.66 ppm; 3.26 A increased from 3.07 A): 1 out of 6 assignments used, quality = 0.80: HA LYS 80 + QE MET 83 OK 80 100 100 80 1.8-3.4 3.0/1650=25...(10) HA LEU 84 - QE MET 83 far 0 71 0 - 4.3-5.3 HA ARG 66 - QE MET 83 far 0 96 0 - 6.2-7.6 HA3 GLY 94 - QE MET 383 far 0 100 0 - 7.1-25.9 HD3 PRO 112 - QE MET 83 far 0 87 0 - 9.8-13.3 HA LEU 45 - QE MET 383 far 0 71 0 - 9.8-28.1 Violated in 3 structures by 0.02 A. Peak 8128 from fc12no.peaks (7.97, 1.77, 15.66 ppm; 4.87 A increased from 4.10 A): 1 out of 2 assignments used, quality = 0.80: H LEU 73 + QE MET 83 OK 80 81 100 100 4.1-4.7 4.0/8122=82, 3.0/2648=69...(11) H ARG 70 - QE MET 83 poor 20 98 20 - 5.1-6.3 Violated in 0 structures by 0.00 A. Peak 8129 from fc12no.peaks (8.21, 1.77, 15.66 ppm; 4.21 A): 0 out of 0 assignments used, quality = 0.00: Peak 8130 from fc12no.peaks (3.66, 1.77, 15.66 ppm; 4.22 A increased from 3.75 A): 1 out of 1 assignment used, quality = 1.00: HA MET 83 + QE MET 83 OK 100 100 100 100 3.7-4.2 3.0/8124=74, 3.0/1648=69...(12) Violated in 2 structures by 0.01 A. Peak 8131 from fc12no.peaks (7.31, 4.22, 59.32 ppm; 4.16 A): 0 out of 4 assignments used, quality = 0.00: QE PHE 50 - HA GLU 360 poor 19 76 25 - 2.1-10.2 QE PHE 50 - HA GLU 60 poor 19 76 25 - 3.8-7.5 QE PHE 50 - HA GLU 367 far 0 65 0 - 5.9-19.2 QE PHE 50 - HA GLU 67 far 0 65 0 - 7.4-11.2 Violated in 20 structures by 1.14 A. Peak 8132 from fc12no.peaks (8.42, 4.22, 59.32 ppm; 4.03 A): 0 out of 12 assignments used, quality = 0.00: H GLU 54 - HA GLU 360 far 7 87 8 - 3.6-17.0 H GLU 53 - HA GLU 360 far 4 60 8 - 3.5-13.8 H ASP 120 - HA GLU 360 far 3 60 5 - 3.7-19.1 H GLU 53 - HA GLU 60 far 0 60 0 - 5.1-9.5 H ALA 55 - HA GLU 360 far 0 85 0 - 6.2-15.5 H ALA 55 - HA GLU 367 far 0 73 0 - 7.1-26.0 H GLU 54 - HA GLU 367 far 0 75 0 - 7.3-27.2 H ALA 55 - HA GLU 60 far 0 85 0 - 7.4-11.2 H GLU 54 - HA GLU 60 far 0 87 0 - 7.6-12.8 H ARG 44 - HA GLU 367 far 0 91 0 - 8.4-29.2 H GLU 53 - HA GLU 367 far 0 50 0 - 8.9-24.8 H ASP 120 - HA GLU 60 far 0 60 0 - 9.4-13.9 Violated in 19 structures by 2.85 A. Peak 8133 from fc12no.peaks (6.91, 1.25, 18.25 ppm; 3.80 A): 3 out of 11 assignments used, quality = 1.00: HE22 GLN 59 + QB ALA 116 OK 99 99 100 100 1.4-3.4 856=97, 1.7/1658=64...(17) QD PHE 92 + QB ALA 116 OK 94 96 100 99 2.7-3.7 2.2/162=60, 2308/1618=42...(16) HZ PHE 92 + QB ALA 116 OK 93 93 100 100 1.2-2.3 176=84, 2.2/162=60...(13) H LEU 96 - QB ALA 416 lone 1 60 40 2 1.3-13.6 QD PHE 92 - QB ALA 416 far 0 96 0 - 4.4-9.8 HE22 GLN 59 - QB ALA 416 far 0 99 0 - 5.0-11.6 HZ PHE 92 - QB ALA 416 far 0 93 0 - 5.3-9.1 H PHE 50 - QB ALA 416 far 0 97 0 - 5.7-15.4 H LEU 96 - QB ALA 116 far 0 60 0 - 5.9-8.5 HE22 GLN 107 - QB ALA 116 far 0 99 0 - 8.2-10.0 H PHE 50 - QB ALA 116 far 0 97 0 - 10.0-12.5 Violated in 0 structures by 0.00 A. Peak 8134 from fc12no.peaks (7.68, 1.25, 18.25 ppm; 3.96 A): 0 out of 0 assignments used, quality = 0.00: Peak 8135 from fc12no.peaks (8.49, 1.25, 18.25 ppm; 3.56 A): 2 out of 10 assignments used, quality = 0.95: H ALA 116 + QB ALA 116 OK 81 81 100 100 2.0-2.2 2.9=100 H GLN 59 + QB ALA 116 OK 72 100 73 100 1.8-4.8 840=50, 837/8137=43...(16) H GLN 59 - QB ALA 416 far 0 100 0 - 4.4-11.0 H GLN 101 - QB ALA 416 far 0 96 0 - 4.9-16.3 H GLN 101 - QB ALA 116 far 0 96 0 - 7.3-10.2 H LEU 89 - QB ALA 116 far 0 76 0 - 7.7-8.8 H LEU 68 - QB ALA 416 far 0 63 0 - 7.9-15.7 H ALA 116 - QB ALA 416 far 0 81 0 - 8.7-11.4 H LEU 89 - QB ALA 416 far 0 76 0 - 9.3-14.1 H LEU 68 - QB ALA 116 far 0 63 0 - 9.9-12.9 Violated in 0 structures by 0.00 A. Peak 8137 from fc12no.peaks (2.12, 1.25, 18.25 ppm; 3.12 A): 2 out of 23 assignments used, quality = 0.57: QB GLN 59 + QB ALA 116 OK 46 98 50 94 1.9-5.2 2.5/1622=47...(10) HB2 PRO 112 + QB ALA 116 OK 21 81 35 74 2.6-4.8 8210/1618=35...(8) HG3 PRO 97 - QB ALA 416 far 11 85 13 - 2.9-14.9 QB GLN 59 - QB ALA 416 far 10 98 10 - 1.8-11.1 HB2 GLU 60 - QB ALA 416 far 5 99 5 - 1.9-12.9 HB3 GLN 64 - QB ALA 416 far 0 78 0 - 4.1-14.5 QB GLU 114 - QB ALA 116 far 0 100 0 - 5.5-6.0 HB2 GLU 60 - QB ALA 116 far 0 99 0 - 5.6-8.5 QB GLU 67 - QB ALA 416 far 0 100 0 - 5.8-13.9 HB2 LEU 118 - QB ALA 116 far 0 100 0 - 5.9-7.2 HG3 PRO 98 - QB ALA 416 far 0 89 0 - 6.0-20.4 HG2 PRO 109 - QB ALA 116 far 0 95 0 - 6.2-7.2 HB2 PRO 112 - QB ALA 416 far 0 81 0 - 6.6-9.7 QB GLN 105 - QB ALA 416 far 0 73 0 - 6.8-18.1 QG GLU 90 - QB ALA 416 far 0 81 0 - 7.3-16.3 QB GLU 85 - QB ALA 116 far 0 100 0 - 7.4-9.5 HG3 PRO 97 - QB ALA 116 far 0 85 0 - 7.9-11.7 QB GLN 105 - QB ALA 116 far 0 73 0 - 8.5-10.7 HB3 GLN 64 - QB ALA 116 far 0 78 0 - 8.6-11.7 QG GLU 90 - QB ALA 116 far 0 81 0 - 8.6-10.6 QB GLU 67 - QB ALA 116 far 0 100 0 - 8.7-11.9 HG2 PRO 109 - QB ALA 416 far 0 95 0 - 9.3-16.1 QB GLU 85 - QB ALA 416 far 0 100 0 - 9.9-13.9 Violated in 13 structures by 0.41 A. Peak 8138 from fc12no.peaks (2.36, 1.25, 18.25 ppm; 3.30 A): 0 out of 7 assignments used, quality = 0.00: HG3 GLU 60 - QB ALA 416 far 5 99 5 - 3.1-14.0 HG2 GLN 101 - QB ALA 416 far 5 93 5 - 3.0-15.7 HG2 GLN 101 - QB ALA 116 far 0 93 0 - 5.7-10.6 HG3 GLU 60 - QB ALA 116 far 0 99 0 - 6.7-8.4 QG GLU 99 - QB ALA 416 far 0 78 0 - 6.8-15.8 HG2 GLU 67 - QB ALA 416 far 0 93 0 - 7.4-16.3 QG GLU 99 - QB ALA 116 far 0 78 0 - 8.2-11.4 Violated in 20 structures by 3.50 A. Peak 8139 from fc12no.peaks (1.34, 1.25, 18.25 ppm; 3.64 A): 1 out of 6 assignments used, quality = 0.25: HB3 LEU 62 + QB ALA 116 OK 25 76 35 93 2.5-6.0 3.1/1619=60, 3.1/1618=57...(8) HB3 LEU 62 - QB ALA 416 far 8 76 10 - 3.5-9.5 HB3 LEU 89 - QB ALA 116 far 0 100 0 - 6.2-8.8 HB3 LEU 65 - QB ALA 416 far 0 96 0 - 6.6-12.2 HB3 LEU 65 - QB ALA 116 far 0 96 0 - 7.1-9.4 HB3 LEU 89 - QB ALA 416 far 0 100 0 - 9.7-14.4 Violated in 19 structures by 2.25 A. Peak 8140 from fc12no.peaks (0.53, 1.25, 18.25 ppm; 2.99 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 96 - QB ALA 116 far 9 93 10 - 3.2-5.5 QD1 LEU 96 - QB ALA 416 far 2 93 3 - 3.5-11.3 Violated in 20 structures by 1.91 A. Peak 8141 from fc12no.peaks (0.34, 1.25, 18.25 ppm; 3.37 A): 0 out of 0 assignments used, quality = 0.00: Peak 8142 from fc12no.peaks (1.96, 1.89, 19.36 ppm; 4.12 A): 1 out of 19 assignments used, quality = 0.33: HB2 LEU 65 + QB ALA 61 OK 33 89 40 92 3.5-5.8 3.1/1598=60, 3.1/1597=37...(7) HB2 GLU 53 - QB ALA 61 far 10 97 10 - 3.6-9.9 HB2 GLU 53 - QB ALA 361 far 5 97 5 - 3.0-14.0 HB2 LEU 65 - QB ALA 361 far 0 89 0 - 4.9-13.4 HB3 GLU 81 - QB ALA 361 far 0 73 0 - 6.6-18.1 HB VAL 104 - QB ALA 61 far 0 100 0 - 7.3-10.9 HB3 GLN 101 - QB ALA 61 far 0 95 0 - 7.6-11.3 HG LEU 118 - QB ALA 61 far 0 60 0 - 8.0-11.2 QG PRO 75 - QB ALA 361 far 0 76 0 - 8.1-17.1 HB2 PRO 109 - QB ALA 61 far 0 65 0 - 8.1-12.2 QB ARG 123 - QB ALA 61 far 0 97 0 - 8.4-12.2 QB ARG 123 - QB ALA 361 far 0 97 0 - 8.4-15.1 HG LEU 122 - QB ALA 61 far 0 60 0 - 8.9-13.1 HG LEU 122 - QB ALA 361 far 0 60 0 - 9.2-17.5 QB ARG 70 - QB ALA 361 far 0 92 0 - 9.3-17.0 HG LEU 118 - QB ALA 361 far 0 60 0 - 9.6-14.5 HB3 GLN 101 - QB ALA 361 far 0 95 0 - 9.6-15.9 QB ARG 70 - QB ALA 61 far 0 92 0 - 9.9-12.6 HB3 PRO 98 - QB ALA 61 far 0 71 0 - 10.0-14.5 Violated in 12 structures by 0.49 A. Peak 8143 from fc12no.peaks (1.15, 1.89, 19.36 ppm; 4.35 A): 0 out of 3 assignments used, quality = 0.00: HG3 LYS 80 - QB ALA 361 far 0 78 0 - 5.6-16.4 HG13 ILE 100 - QB ALA 61 far 0 85 0 - 7.0-10.6 HG13 ILE 100 - QB ALA 361 far 0 85 0 - 8.8-14.0 Violated in 20 structures by 4.52 A. Peak 8144 from fc12no.peaks (0.98, 1.89, 19.36 ppm; 5.29 A increased from 4.23 A): 2 out of 8 assignments used, quality = 0.96: HG LEU 65 + QB ALA 61 OK 92 99 93 100 2.2-5.1 2.1/1598=97, 3.0/8142=87...(8) QG2 VAL 119 + QB ALA 61 OK 51 100 53 96 4.5-6.6 250/244=87, 3977/158=34...(6) QG2 VAL 119 - QB ALA 361 far 5 100 5 - 5.4-10.7 HG LEU 65 - QB ALA 361 far 5 99 5 - 5.4-12.5 QD2 LEU 68 - QB ALA 61 far 0 90 0 - 7.2-9.2 QD2 LEU 87 - QB ALA 61 far 0 90 0 - 8.1-10.8 QD2 LEU 87 - QB ALA 361 far 0 90 0 - 8.7-14.8 QD2 LEU 68 - QB ALA 361 far 0 90 0 - 8.7-14.5 Violated in 0 structures by 0.00 A. Peak 8147 from fc12no.peaks (8.09, 1.89, 19.36 ppm; 3.95 A): 0 out of 1 assignment used, quality = 0.00: H ALA 102 - QB ALA 61 far 0 99 0 - 8.9-12.6 Violated in 20 structures by 6.71 A. Peak 8148 from fc12no.peaks (7.81, 1.89, 19.36 ppm; 4.00 A): 1 out of 8 assignments used, quality = 0.83: H ALA 61 + QB ALA 61 OK 83 83 100 100 2.0-2.3 2.9=100 H ALA 61 - QB ALA 361 far 4 83 5 - 2.6-8.6 H GLU 114 - QB ALA 61 far 0 83 0 - 7.5-10.7 H LEU 118 - QB ALA 61 far 0 73 0 - 8.2-11.0 H LEU 118 - QB ALA 361 far 0 73 0 - 8.6-13.7 H GLU 114 - QB ALA 361 far 0 83 0 - 9.2-12.6 H ARG 123 - QB ALA 61 far 0 100 0 - 9.6-12.7 H ARG 123 - QB ALA 361 far 0 100 0 - 9.9-15.9 Violated in 0 structures by 0.00 A. Peak 8150 from fc12no.peaks (4.31, 1.43, 19.52 ppm; 4.14 A increased from 3.89 A): 1 out of 7 assignments used, quality = 0.76: HB THR 56 + QB ALA 55 OK 76 83 98 94 3.5-4.3 3.0/2106=58, 4.1/1707=55...(5) HA ARG 123 - QB ALA 355 far 11 90 13 - 3.9-19.4 HA ALA 61 - QB ALA 355 far 0 99 0 - 4.8-14.9 HA ALA 61 - QB ALA 55 far 0 99 0 - 7.0-11.1 HA LEU 122 - QB ALA 355 far 0 100 0 - 7.2-22.5 HB THR 56 - QB ALA 355 far 0 83 0 - 7.4-12.0 HA ARG 123 - QB ALA 55 far 0 90 0 - 8.1-13.5 Violated in 1 structures by 0.01 A. Peak 8151 from fc12no.peaks (7.60, 1.43, 19.52 ppm; 4.55 A): 1 out of 6 assignments used, quality = 0.90: H GLY 57 + QB ALA 55 OK 90 90 100 100 4.1-4.7 826=89, 2124/2.1=68...(8) H GLY 57 - QB ALA 355 far 2 90 3 - 4.5-13.6 HE21 GLN 59 - QB ALA 355 far 0 87 0 - 6.1-14.1 HE21 GLN 101 - QB ALA 355 far 0 81 0 - 8.1-18.0 HE21 GLN 59 - QB ALA 55 far 0 87 0 - 8.2-12.4 H ALA 95 - QB ALA 355 far 0 93 0 - 9.5-16.3 Violated in 4 structures by 0.02 A. Peak 8152 from fc12no.peaks (1.46, 1.43, 19.52 ppm; diagonal): 1 out of 1 assignment used, quality = 0.76: QB ALA 55 + QB ALA 55 OK 76 76 - 100 Peak 8153 from fc12no.peaks (1.34, 1.43, 19.52 ppm; 3.64 A): 0 out of 1 assignment used, quality = 0.00: HB3 LEU 65 - QB ALA 355 far 0 100 0 - 7.7-19.0 Violated in 20 structures by 12.11 A. Peak 8154 from fc12no.peaks (2.82, 3.79, 61.11 ppm; 5.23 A): 0 out of 5 assignments used, quality = 0.00: QD ARG 48 - HA ARG 366 far 4 42 10 - 4.8-22.7 QD ARG 48 - HA GLU 413 far 2 84 3 - 5.8-22.6 HB2 ASP 120 - HA GLU 113 far 0 86 0 - 7.7-9.5 QD ARG 48 - HA ARG 66 far 0 42 0 - 8.3-11.3 HB2 ASP 120 - HA GLU 413 far 0 86 0 - 8.9-17.7 Violated in 20 structures by 3.10 A. Peak 8155 from fc12no.peaks (0.54, 3.79, 61.11 ppm; 3.82 A): 0 out of 4 assignments used, quality = 0.00: QD1 LEU 96 - HA GLU 413 far 2 100 3 - 3.8-15.6 QD1 LEU 96 - HA GLU 113 far 0 100 0 - 6.3-9.6 QD1 LEU 96 - HA ARG 366 far 0 56 0 - 9.1-17.5 Violated in 20 structures by 2.65 A. Peak 8156 from fc12no.peaks (0.29, 3.79, 61.11 ppm; 5.19 A increased from 4.15 A): 2 out of 8 assignments used, quality = 0.92: QD2 LEU 62 + HA GLU 113 OK 87 99 88 100 2.5-5.5 2.1/3837=82...(17) QD1 LEU 73 + HA ARG 66 OK 42 51 100 83 4.3-5.4 3115/8273=39, 8279=31...(6) QD2 LEU 62 - HA GLU 413 far 17 99 18 - 4.2-8.9 QD2 LEU 62 - HA ARG 66 far 7 55 13 - 5.3-7.5 QD2 LEU 62 - HA ARG 366 far 0 55 0 - 7.4-10.8 HB3 ARG 44 - HA ARG 366 far 0 56 0 - 8.1-27.2 QD1 LEU 73 - HA GLU 413 far 0 96 0 - 9.4-19.6 QD1 LEU 73 - HA GLU 113 far 0 96 0 - 9.8-15.4 Violated in 0 structures by 0.00 A. Peak 8158 from fc12no.peaks (8.60, 3.79, 61.11 ppm; 4.38 A): 1 out of 12 assignments used, quality = 0.45: H CYS 69 + HA ARG 66 OK 45 47 100 97 2.9-3.7 8235/3844=67...(9) H LEU 65 - HA GLU 413 far 2 70 3 - 4.6-15.8 H LEU 65 - HA ARG 66 far 0 33 0 - 5.1-5.6 H GLU 60 - HA GLU 113 far 0 70 0 - 5.4-11.6 H GLN 105 - HA GLU 413 far 0 67 0 - 5.8-24.2 H GLU 60 - HA GLU 413 far 0 70 0 - 5.9-15.1 H LEU 65 - HA GLU 113 far 0 70 0 - 6.0-13.3 H CYS 69 - HA GLU 413 far 0 91 0 - 8.0-20.6 H LEU 65 - HA ARG 366 far 0 33 0 - 8.4-17.3 HE ARG 44 - HA ARG 366 far 0 27 0 - 8.5-28.0 HE ARG 44 - HA ARG 66 far 0 27 0 - 9.9-13.5 H GLU 60 - HA ARG 366 far 0 33 0 - 10.0-19.6 Violated in 0 structures by 0.00 A. Peak 8159 from fc12no.peaks (2.27, 0.88, 20.20 ppm; 3.95 A): 1 out of 3 assignments used, quality = 0.88: HG3 GLU 76 + QG2 VAL 77 OK 88 89 100 100 3.1-4.0 2.5/1731=63, 2753=59...(10) HG2 PRO 40 - QG2 VAL 77 far 0 100 0 - 6.5-9.2 HG3 GLU 85 - QG2 VAL 77 far 0 99 0 - 9.9-12.8 Violated in 2 structures by 0.00 A. Peak 8160 from fc12no.peaks (7.78, 0.88, 20.20 ppm; 4.08 A): 1 out of 1 assignment used, quality = 1.00: H VAL 77 + QG2 VAL 77 OK 100 100 100 100 1.8-2.0 4.0=100 Violated in 0 structures by 0.00 A. Peak 8161 from fc12no.peaks (8.24, 1.61, 20.52 ppm; 3.79 A): 0 out of 0 assignments used, quality = 0.00: Peak 8163 from fc12no.peaks (7.60, 1.61, 20.52 ppm; 3.97 A): 1 out of 8 assignments used, quality = 0.93: H ALA 95 + QB ALA 95 OK 93 93 100 100 2.0-2.2 2.9=100 HE21 GLN 101 - QB ALA 95 poor 16 81 30 65 3.0-6.4 452/3.6=24, 455/5.0=22...(7) HE21 GLN 59 - QB ALA 395 poor 7 87 33 23 2.8-13.7 847/2059=22 H GLY 57 - QB ALA 95 far 0 90 0 - 4.9-8.7 H ALA 95 - QB ALA 395 far 0 93 0 - 5.9-11.0 HE21 GLN 59 - QB ALA 95 far 0 87 0 - 6.1-10.6 H GLY 57 - QB ALA 395 far 0 90 0 - 6.2-10.8 HE21 GLN 101 - QB ALA 395 far 0 81 0 - 7.4-13.6 Violated in 0 structures by 0.00 A. Peak 8166 from fc12no.peaks (4.10, 1.61, 20.52 ppm; 3.94 A): 1 out of 13 assignments used, quality = 0.49: HA TYR 52 + QB ALA 95 OK 49 100 50 98 3.6-5.3 2.5/1713=69, 41/246=53...(7) HD2 PRO 58 - QB ALA 95 far 10 97 10 - 3.8-9.1 HA ALA 63 - QB ALA 395 far 2 100 3 - 2.6-14.9 HA GLN 64 - QB ALA 395 far 2 87 3 - 4.3-13.9 HD2 PRO 58 - QB ALA 395 far 0 97 0 - 5.0-11.9 HA TYR 52 - QB ALA 395 far 0 100 0 - 5.5-9.9 HA GLU 114 - QB ALA 395 far 0 92 0 - 6.0-18.1 HA GLN 64 - QB ALA 95 far 0 87 0 - 6.1-10.9 HA ALA 63 - QB ALA 95 far 0 100 0 - 6.4-10.3 HA GLU 85 - QB ALA 395 far 0 60 0 - 7.2-17.5 HA GLU 85 - QB ALA 95 far 0 60 0 - 8.4-11.4 HA GLU 114 - QB ALA 95 far 0 92 0 - 9.5-11.6 HA ALA 102 - QB ALA 95 far 0 57 0 - 10.0-11.7 Violated in 12 structures by 0.31 A. Peak 8167 from fc12no.peaks (3.78, 1.61, 20.52 ppm; 4.92 A increased from 4.37 A): 2 out of 18 assignments used, quality = 1.00: HA3 GLY 94 + QB ALA 95 OK 100 100 100 100 4.0-4.8 5.0=96, 3.6/1111=89...(11) HA2 GLY 94 + QB ALA 95 OK 65 65 100 100 4.5-5.0 5.0=96, 3.6/1111=89...(12) HA LEU 62 - QB ALA 95 poor 19 100 23 84 3.9-6.4 2369/8295=50...(6) HA GLU 113 - QB ALA 395 far 14 93 15 - 2.1-14.7 HD3 PRO 112 - QB ALA 395 far 10 78 13 - 4.9-15.9 HA LEU 62 - QB ALA 395 lone 6 100 43 14 1.9-11.8 2368/8283=3, 1603/3310=3...(6) HA ARG 66 - QB ALA 395 far 2 90 3 - 4.3-16.4 HD3 PRO 112 - QB ALA 95 far 0 78 0 - 5.9-9.8 HA3 GLY 94 - QB ALA 395 far 0 100 0 - 6.3-13.6 HA2 GLY 94 - QB ALA 395 far 0 65 0 - 6.5-13.5 HA ARG 66 - QB ALA 95 far 0 90 0 - 7.2-10.9 HA LEU 84 - QB ALA 395 far 0 81 0 - 7.5-18.9 HA GLU 113 - QB ALA 95 far 0 93 0 - 8.6-10.2 HA LYS 80 - QB ALA 395 far 0 99 0 - 8.6-22.2 HA VAL 104 - QB ALA 95 far 0 94 0 - 8.9-11.0 HA LEU 84 - QB ALA 95 far 0 81 0 - 9.5-12.8 HA VAL 104 - QB ALA 395 far 0 94 0 - 9.7-17.2 HA LEU 45 - QB ALA 95 far 0 81 0 - 9.7-12.5 Violated in 0 structures by 0.00 A. Peak 8168 from fc12no.peaks (0.76, 1.61, 20.52 ppm; 5.02 A increased from 4.01 A): 1 out of 9 assignments used, quality = 0.97: QD1 LEU 65 + QB ALA 95 OK 97 97 100 100 2.3-4.3 2.1/8295=96...(15) QD1 LEU 65 - QB ALA 395 lone 7 97 40 18 2.5-9.7 8283=7, 1598/3310=3...(7) QD2 LEU 89 - QB ALA 395 far 7 65 10 - 5.3-13.8 QD2 LEU 89 - QB ALA 95 far 0 65 0 - 5.6-7.6 QD1 LEU 84 - QB ALA 395 far 0 71 0 - 6.6-16.7 QD1 LEU 87 - QB ALA 95 far 0 71 0 - 6.7-9.5 QD1 LEU 87 - QB ALA 395 far 0 71 0 - 7.1-14.2 QD1 LEU 84 - QB ALA 95 far 0 71 0 - 9.1-12.0 Violated in 0 structures by 0.00 A. Peak 8169 from fc12no.peaks (0.59, 1.61, 20.52 ppm; 5.50 A increased from 4.53 A): 1 out of 3 assignments used, quality = 0.97: QD2 LEU 65 + QB ALA 95 OK 97 99 98 100 1.5-5.1 8295=100, 281/278=93...(18) QD2 LEU 65 - QB ALA 395 lone 4 99 28 13 3.7-10.2 2.1/8283=6, 1597/3310=3...(4) Violated in 0 structures by 0.00 A. Peak 8170 from fc12no.peaks (1.03, 1.61, 20.52 ppm; 4.44 A): 0 out of 3 assignments used, quality = 0.00: QD1 LEU 68 - QB ALA 95 far 2 92 3 - 4.2-8.3 QD1 LEU 68 - QB ALA 395 far 0 92 0 - 5.7-12.2 Violated in 19 structures by 1.62 A. Peak 8171 from fc12no.peaks (1.95, 1.61, 20.52 ppm; 4.38 A): 0 out of 18 assignments used, quality = 0.00: HB2 LEU 65 - QB ALA 395 far 17 100 18 - 1.7-13.7 HB2 LEU 65 - QB ALA 95 far 10 100 10 - 3.8-7.5 HB2 GLU 53 - QB ALA 395 far 2 73 3 - 4.4-12.1 HB2 LEU 93 - QB ALA 95 far 0 85 0 - 5.8-6.7 HB3 GLN 101 - QB ALA 95 far 0 100 0 - 6.6-8.3 HG LEU 118 - QB ALA 395 far 0 92 0 - 6.6-17.0 HB VAL 104 - QB ALA 95 far 0 90 0 - 6.9-9.3 HB2 GLU 53 - QB ALA 95 far 0 73 0 - 7.3-9.8 HG LEU 118 - QB ALA 95 far 0 92 0 - 7.7-10.5 QB ARG 70 - QB ALA 395 far 0 60 0 - 7.8-17.9 HB2 LEU 93 - QB ALA 395 far 0 85 0 - 7.9-14.1 HB VAL 104 - QB ALA 395 far 0 90 0 - 7.9-16.0 QB ARG 46 - QB ALA 95 far 0 71 0 - 8.4-11.1 QB ARG 123 - QB ALA 395 far 0 73 0 - 8.5-14.0 HB3 GLU 81 - QB ALA 395 far 0 97 0 - 9.0-22.2 QB ARG 123 - QB ALA 95 far 0 73 0 - 9.1-11.9 HG LEU 122 - QB ALA 95 far 0 92 0 - 9.2-13.7 HG LEU 122 - QB ALA 395 far 0 92 0 - 9.8-18.6 Violated in 8 structures by 0.16 A. Peak 8172 from fc12no.peaks (2.33, 1.61, 20.52 ppm; 4.50 A): 0 out of 10 assignments used, quality = 0.00: HG3 GLU 60 - QB ALA 395 far 3 68 5 - 4.6-10.7 HG3 GLU 60 - QB ALA 95 lone 3 68 40 11 2.9-9.4 1606/3310=10 HB VAL 88 - QB ALA 395 far 2 100 3 - 3.4-15.7 HB VAL 88 - QB ALA 95 far 0 100 0 - 6.0-9.5 HB2 LEU 87 - QB ALA 395 far 0 100 0 - 7.1-18.2 QG GLU 99 - QB ALA 95 far 0 97 0 - 7.9-10.2 HB2 LEU 87 - QB ALA 95 far 0 100 0 - 8.3-11.5 QB GLN 107 - QB ALA 95 far 0 60 0 - 8.7-11.1 QB GLN 107 - QB ALA 395 far 0 60 0 - 8.9-17.4 QG GLU 125 - QB ALA 395 far 0 73 0 - 8.9-18.6 Violated in 7 structures by 0.36 A. Peak 8173 from fc12no.peaks (2.72, 1.61, 20.52 ppm; 3.63 A): 0 out of 6 assignments used, quality = 0.00: HG2 GLN 64 - QB ALA 95 far 7 99 8 - 3.8-8.7 HG2 GLN 64 - QB ALA 395 far 0 99 0 - 5.0-11.3 HB3 ASP 120 - QB ALA 395 far 0 100 0 - 5.3-15.9 HB3 ASP 120 - QB ALA 95 far 0 100 0 - 8.2-12.2 HG2 GLN 71 - QB ALA 395 far 0 93 0 - 9.1-19.7 HA ARG 44 - QB ALA 95 far 0 94 0 - 9.7-12.4 Violated in 20 structures by 1.17 A. Peak 8174 from fc12no.peaks (2.87, 1.61, 20.52 ppm; 3.75 A): 0 out of 6 assignments used, quality = 0.00: HB3 HIS 51 - QB ALA 395 far 2 99 3 - 4.1-14.0 HB3 HIS 51 - QB ALA 95 far 0 99 0 - 4.7-6.9 QD ARG 48 - QB ALA 95 far 0 71 0 - 5.2-9.1 HB3 CYS 49 - QB ALA 95 far 0 89 0 - 7.0-10.0 QD ARG 48 - QB ALA 395 far 0 71 0 - 7.1-14.7 HB3 CYS 49 - QB ALA 395 far 0 89 0 - 9.4-17.3 Violated in 20 structures by 1.83 A. Peak 8177 from fc12no.peaks (0.94, -0.07, 21.49 ppm; 4.41 A): 1 out of 9 assignments used, quality = 0.84: HB3 LEU 96 + QD2 LEU 96 OK 84 84 100 100 1.9-3.1 3.1=100 QD1 LEU 118 - QD2 LEU 96 far 12 99 13 - 4.3-6.9 QD1 LEU 93 - QD2 LEU 96 far 2 100 3 - 4.9-6.9 QD2 LEU 118 - QD2 LEU 96 far 0 73 0 - 5.7-7.9 QD2 LEU 118 - QD2 LEU 396 far 0 73 0 - 7.1-13.7 HB3 LEU 96 - QD2 LEU 396 far 0 84 0 - 7.3-10.7 QD1 LEU 118 - QD2 LEU 396 far 0 99 0 - 7.7-12.4 QD1 LEU 93 - QD2 LEU 396 far 0 100 0 - 9.4-13.5 QD2 LEU 68 - QD2 LEU 96 far 0 57 0 - 9.4-13.4 Violated in 0 structures by 0.00 A. Peak 8178 from fc12no.peaks (2.09, -0.07, 21.49 ppm; 4.33 A): 2 out of 15 assignments used, quality = 0.95: HB3 PRO 58 + QD2 LEU 96 OK 91 94 98 99 2.0-4.6 2140/1753=57, 170/183=55...(15) HG3 PRO 97 + QD2 LEU 96 OK 40 95 43 100 2.8-6.1 2.3/3327=77, 1.8/1748=74...(12) HB3 PRO 58 - QD2 LEU 396 far 12 94 13 - 4.6-10.2 QB GLN 59 - QD2 LEU 396 poor 8 78 45 22 1.5-13.0 3.9/3347=7, 3.9/3350=6...(7) HB2 PRO 112 - QD2 LEU 396 far 2 97 3 - 3.1-13.2 HG2 PRO 109 - QD2 LEU 96 far 0 86 0 - 5.1-8.5 HB2 PRO 112 - QD2 LEU 96 far 0 97 0 - 5.2-9.3 QB GLN 59 - QD2 LEU 96 far 0 78 0 - 5.4-7.5 HG3 PRO 97 - QD2 LEU 396 far 0 95 0 - 5.9-12.0 HG3 PRO 98 - QD2 LEU 96 far 0 93 0 - 6.0-9.8 QB GLN 105 - QD2 LEU 96 far 0 99 0 - 6.5-8.8 QB GLU 114 - QD2 LEU 96 far 0 68 0 - 6.5-9.1 HG3 PRO 98 - QD2 LEU 396 far 0 93 0 - 6.9-16.8 QB GLU 114 - QD2 LEU 396 far 0 68 0 - 8.0-15.4 HB2 GLU 125 - QD2 LEU 96 far 0 60 0 - 9.3-14.2 Violated in 1 structures by 0.00 A. Peak 8179 from fc12no.peaks (2.77, -0.07, 21.49 ppm; 4.42 A increased from 4.16 A): 1 out of 2 assignments used, quality = 0.84: QB TYR 52 + QD2 LEU 96 OK 84 93 90 100 2.3-5.0 2.1/252=87, 2060=81...(15) QB TYR 52 - QD2 LEU 396 far 5 93 5 - 4.0-7.3 Violated in 2 structures by 0.03 A. Peak 8180 from fc12no.peaks (4.06, -0.07, 21.49 ppm; 4.14 A): 1 out of 7 assignments used, quality = 0.98: HA LEU 96 + QD2 LEU 96 OK 98 98 100 100 1.6-3.0 3.8=100 HA LEU 96 - QD2 LEU 396 far 0 98 0 - 5.6-10.0 HA GLU 85 - QD2 LEU 396 far 0 90 0 - 7.0-18.1 HA GLU 114 - QD2 LEU 396 far 0 57 0 - 7.1-16.5 HA GLU 114 - QD2 LEU 96 far 0 57 0 - 7.3-9.5 HA GLU 90 - QD2 LEU 96 far 0 82 0 - 7.5-10.2 HA GLU 90 - QD2 LEU 396 far 0 82 0 - 9.8-16.9 Violated in 0 structures by 0.00 A. Peak 8181 from fc12no.peaks (3.81, -0.07, 21.49 ppm; 4.48 A): 2 out of 21 assignments used, quality = 0.98: HD2 PRO 97 + QD2 LEU 96 OK 96 96 100 100 2.2-4.5 3413=95, 1.8/3327=88...(22) HD3 PRO 58 + QD2 LEU 96 OK 40 98 43 95 3.1-7.0 2156/1753=57...(14) HD3 PRO 58 - QD2 LEU 396 poor 18 98 30 60 2.6-12.1 2161/252=18...(13) HA GLU 113 - QD2 LEU 396 far 10 98 10 - 4.0-13.7 HA GLU 54 - QD2 LEU 96 far 5 73 8 - 4.8-7.2 HD3 PRO 98 - QD2 LEU 96 far 5 62 8 - 4.2-8.1 HD2 PRO 97 - QD2 LEU 396 far 2 96 3 - 5.0-10.6 HA3 GLY 94 - QD2 LEU 96 far 2 84 3 - 4.8-7.6 HA LEU 62 - QD2 LEU 396 far 2 68 3 - 4.7-12.6 HA GLU 54 - QD2 LEU 396 far 0 73 0 - 5.5-11.0 HA LEU 62 - QD2 LEU 96 far 0 68 0 - 5.5-8.9 HD3 PRO 112 - QD2 LEU 396 far 0 100 0 - 5.5-15.8 HD3 PRO 112 - QD2 LEU 96 far 0 100 0 - 5.6-10.9 HD3 PRO 98 - QD2 LEU 396 far 0 62 0 - 6.0-15.1 HA VAL 104 - QD2 LEU 96 far 0 97 0 - 6.1-7.7 HA GLU 113 - QD2 LEU 96 far 0 98 0 - 6.7-8.9 HA3 GLY 94 - QD2 LEU 396 far 0 84 0 - 7.0-14.2 HA GLU 81 - QD2 LEU 396 far 0 68 0 - 7.6-20.1 HA ARG 48 - QD2 LEU 96 far 0 65 0 - 7.9-11.5 HA2 GLY 110 - QD2 LEU 96 far 0 95 0 - 8.1-12.5 HA ARG 66 - QD2 LEU 396 far 0 99 0 - 9.1-16.5 Violated in 0 structures by 0.00 A. Peak 8184 from fc12no.peaks (1.82, -0.63, 21.81 ppm; 4.72 A increased from 4.44 A): 3 out of 8 assignments used, quality = 0.99: HG LEU 87 + QD2 LEU 73 OK 90 90 100 100 3.0-5.1 2.1/3134=90, 3132=83...(19) HG LEU 86 + QD2 LEU 73 OK 85 85 100 100 1.8-4.8 2.1/3068=89, 3066=84...(10) HG LEU 84 + QD2 LEU 73 OK 61 97 63 100 4.5-5.7 2.1/3067=87, 2993/2.1=71...(17) HB3 ARG 74 - QD2 LEU 73 far 0 68 0 - 6.8-7.6 HG3 PRO 112 - QD2 LEU 73 far 0 97 0 - 7.8-12.9 HG2 GLN 91 - QD2 LEU 73 far 0 85 0 - 8.1-11.0 HG LEU 84 - QD2 LEU 373 far 0 97 0 - 8.3-19.0 HB3 GLU 41 - QD2 LEU 73 far 0 63 0 - 8.8-10.8 Violated in 0 structures by 0.00 A. Peak 8185 from fc12no.peaks (3.25, -0.63, 21.81 ppm; 4.53 A): 1 out of 6 assignments used, quality = 0.80: HA LEU 73 + QD2 LEU 73 OK 80 80 100 100 1.8-3.6 4.1=100 HD2 ARG 70 - QD2 LEU 73 far 0 63 0 - 5.8-8.6 HB2 PHE 47 - QD2 LEU 73 far 0 80 0 - 7.0-8.3 QD ARG 46 - QD2 LEU 373 far 0 97 0 - 7.8-26.8 HD2 ARG 70 - QD2 LEU 373 far 0 63 0 - 9.0-22.1 QD ARG 46 - QD2 LEU 73 far 0 97 0 - 9.3-11.7 Violated in 0 structures by 0.00 A. Peak 8186 from fc12no.peaks (0.74, -0.63, 21.81 ppm; 3.73 A): 3 out of 8 assignments used, quality = 1.00: QD1 LEU 87 + QD2 LEU 73 OK 95 95 100 100 2.5-4.0 3115/2.1=86, 3133=74...(23) QD1 LEU 84 + QD2 LEU 73 OK 95 95 100 100 2.9-3.5 3067=92, 2997/2.1=75...(25) ?HB3 LEU 73 + QD2 LEU 73 OK 80 91 100 88 2.6-3.2 1636/2937=34...(8) QD2 LEU 89 - QD2 LEU 73 far 0 94 0 - 6.6-9.8 QD1 LEU 65 - QD2 LEU 73 far 0 95 0 - 7.3-9.3 QD2 LEU 45 - QD2 LEU 373 far 0 83 0 - 7.6-24.9 QD1 LEU 84 - QD2 LEU 373 far 0 95 0 - 8.0-16.6 QD2 LEU 45 - QD2 LEU 73 far 0 83 0 - 8.2-11.2 Violated in 0 structures by 0.00 A. Peak 8187 from fc12no.peaks (0.90, -0.63, 21.81 ppm; 3.91 A): 2 out of 8 assignments used, quality = 0.98: QD2 LEU 86 + QD2 LEU 73 OK 95 95 100 99 1.6-3.6 2.1/3068=74, 2.1/3066=49...(11) ?HB3 LEU 73 + QD2 LEU 73 OK 56 97 100 58 2.6-3.2 1004/1001=50, 259/262=10 QG2 VAL 77 - QD2 LEU 73 far 0 92 0 - 4.9-6.0 QG1 VAL 77 - QD2 LEU 73 far 0 96 0 - 5.0-8.1 QG1 VAL 88 - QD2 LEU 73 far 0 93 0 - 6.7-7.8 QD2 LEU 86 - QD2 LEU 373 far 0 95 0 - 8.4-17.6 QQG VAL 104 - QD2 LEU 373 far 0 66 0 - 9.8-18.2 QG1 VAL 88 - QD2 LEU 373 far 0 93 0 - 9.9-14.4 Violated in 0 structures by 0.00 A. Peak 8188 from fc12no.peaks (2.28, 0.98, 21.81 ppm; 3.22 A): 2 out of 15 assignments used, quality = 0.99: HB VAL 119 + QG2 VAL 119 OK 97 97 100 100 2.1-2.1 2.1=100 HG2 PRO 58 + QG2 VAL 119 OK 82 83 100 99 1.7-3.6 2.3/1760=43, 2.3/2140=42...(18) QG GLU 54 - QG2 VAL 419 far 2 89 3 - 3.6-11.1 QG GLU 54 - QG2 VAL 119 far 0 89 0 - 3.9-8.5 HG2 PRO 97 - QG2 VAL 119 far 0 100 0 - 4.1-7.9 HG2 PRO 97 - QG2 VAL 419 far 0 100 0 - 5.0-13.9 QB GLN 107 - QG2 VAL 119 far 0 87 0 - 6.2-8.4 QG GLU 125 - QG2 VAL 119 far 0 76 0 - 6.3-11.0 HB2 GLN 64 - QG2 VAL 419 far 0 100 0 - 6.8-17.2 HG2 PRO 58 - QG2 VAL 419 far 0 83 0 - 7.0-11.7 HG3 GLU 114 - QG2 VAL 419 far 0 97 0 - 7.1-17.0 HG3 GLU 114 - QG2 VAL 119 far 0 97 0 - 7.7-11.0 QG GLU 125 - QG2 VAL 419 far 0 76 0 - 8.4-18.6 HB VAL 119 - QG2 VAL 419 far 0 97 0 - 8.7-12.5 HB2 LEU 89 - QG2 VAL 119 far 0 92 0 - 9.8-13.9 Violated in 0 structures by 0.00 A. Peak 8189 from fc12no.peaks (6.53, 0.98, 21.81 ppm; 3.86 A increased from 3.63 A): 1 out of 2 assignments used, quality = 0.91: QE TYR 52 + QG2 VAL 119 OK 91 98 93 100 1.6-3.9 238=91, 2.2/250=69...(16) QE TYR 52 - QG2 VAL 419 far 7 98 8 - 3.0-7.6 Violated in 1 structures by 0.00 A. Peak 8190 from fc12no.peaks (6.77, 0.98, 21.81 ppm; 4.46 A): 0 out of 0 assignments used, quality = 0.00: Peak 8191 from fc12no.peaks (7.85, 0.98, 21.81 ppm; 4.48 A): 1 out of 4 assignments used, quality = 0.40: H LEU 118 + QG2 VAL 119 OK 40 92 48 92 3.7-6.0 8239/2.1=71, 531/3979=67 H GLU 114 - QG2 VAL 419 far 0 85 0 - 6.3-15.2 H GLU 114 - QG2 VAL 119 far 0 85 0 - 6.7-9.5 H LEU 118 - QG2 VAL 419 far 0 92 0 - 7.9-14.4 Violated in 14 structures by 0.54 A. Peak 8192 from fc12no.peaks (8.39, 0.98, 21.81 ppm; 4.60 A): 1 out of 4 assignments used, quality = 1.00: H ASP 120 + QG2 VAL 119 OK 100 100 100 100 1.4-3.4 4.3=100 H ALA 55 - QG2 VAL 419 far 0 98 0 - 5.8-13.7 H ALA 55 - QG2 VAL 119 far 0 98 0 - 6.9-9.8 H ASP 120 - QG2 VAL 419 far 0 100 0 - 7.7-12.3 Violated in 0 structures by 0.00 A. Peak 8193 from fc12no.peaks (0.52, 0.91, 21.81 ppm; 3.30 A): 0 out of 4 assignments used, quality = 0.00: QD1 LEU 96 - QG1 VAL 388 far 0 87 0 - 4.8-12.4 QD1 LEU 96 - QG1 VAL 88 far 0 87 0 - 6.4-8.2 Violated in 20 structures by 3.35 A. Peak 8194 from fc12no.peaks (4.43, 0.91, 21.81 ppm; 3.80 A): 1 out of 8 assignments used, quality = 0.99: HA VAL 77 + QG1 VAL 77 OK 99 99 100 100 2.1-3.0 3.2=100 HA PHE 47 - QG1 VAL 388 far 0 100 0 - 5.0-15.9 HA SER 79 - QG1 VAL 77 far 0 94 0 - 6.1-8.2 HA PHE 47 - QG1 VAL 88 far 0 100 0 - 6.2-8.5 HB2 SER 79 - QG1 VAL 77 far 0 94 0 - 6.4-9.9 HA PRO 109 - QG1 VAL 88 far 0 57 0 - 9.2-11.5 HA3 GLY 57 - QG1 VAL 388 far 0 98 0 - 9.5-15.8 HB2 SER 79 - QG1 VAL 88 far 0 95 0 - 9.8-11.8 Violated in 0 structures by 0.00 A. Peak 8195 from fc12no.peaks (8.59, 0.91, 21.81 ppm; 3.74 A): 0 out of 5 assignments used, quality = 0.00: H CYS 69 - QG1 VAL 88 far 0 99 0 - 4.5-6.9 H GLU 60 - QG1 VAL 388 far 0 90 0 - 5.8-13.3 H GLU 60 - QG1 VAL 88 far 0 90 0 - 7.6-9.0 H GLY 39 - QG1 VAL 77 far 0 90 0 - 9.0-12.0 H CYS 69 - QG1 VAL 388 far 0 99 0 - 9.3-15.0 Violated in 20 structures by 2.40 A. Peak 8196 from fc12no.peaks (0.28, 0.90, 21.81 ppm; 3.01 A): 1 out of 8 assignments used, quality = 0.99: QD2 LEU 62 + QG1 VAL 88 OK 99 100 100 100 1.5-2.7 2262=84, 2261/8282=28...(24) QD2 LEU 62 - QG1 VAL 388 far 0 100 0 - 4.5-6.3 QD1 LEU 73 - QG1 VAL 88 far 0 100 0 - 5.3-6.8 QD1 LEU 73 - QG1 VAL 77 far 0 100 0 - 6.4-8.8 HB3 ARG 44 - QG1 VAL 88 far 0 94 0 - 8.6-12.5 QD1 LEU 73 - QG1 VAL 388 far 0 100 0 - 9.9-13.5 Violated in 0 structures by 0.00 A. Peak 8197 from fc12no.peaks (1.31, 0.90, 21.81 ppm; 4.33 A increased from 3.65 A): 2 out of 10 assignments used, quality = 0.99: HB3 LEU 62 + QG1 VAL 88 OK 98 99 100 99 1.9-4.8 3.1/8196=83, 3.0/2288=57...(13) HB3 LEU 89 + QG1 VAL 88 OK 42 67 88 71 3.4-5.0 3.9/3166=57, 4.6/8205=21...(4) HG3 GLN 91 - QG1 VAL 88 poor 19 62 43 72 2.7-6.0 295/8203=45...(3) HG3 GLN 91 - QG1 VAL 388 far 8 62 13 - 2.6-14.4 HB3 LEU 62 - QG1 VAL 388 far 0 99 0 - 5.1-9.5 QG2 THR 56 - QG1 VAL 388 far 0 73 0 - 6.3-13.1 HB3 LEU 89 - QG1 VAL 388 far 0 67 0 - 7.3-13.4 QG2 THR 56 - QG1 VAL 88 far 0 73 0 - 8.4-9.5 Violated in 0 structures by 0.00 A. Peak 8198 from fc12no.peaks (1.57, 0.90, 21.81 ppm; 4.64 A increased from 3.71 A): 1 out of 10 assignments used, quality = 0.82: QG ARG 66 + QG1 VAL 88 OK 82 84 98 100 3.4-5.0 2.1/2426=90, 2412=85...(17) QB ALA 63 - QG1 VAL 88 far 13 75 18 - 4.6-6.0 QB ALA 63 - QG1 VAL 388 far 6 75 8 - 3.7-9.8 QG ARG 74 - QG1 VAL 77 far 2 93 3 - 5.2-6.4 HB2 LEU 96 - QG1 VAL 388 far 2 62 3 - 3.8-16.5 QG ARG 66 - QG1 VAL 388 far 0 84 0 - 6.1-10.5 HG12 ILE 100 - QG1 VAL 388 far 0 99 0 - 6.4-18.0 HB2 LEU 96 - QG1 VAL 88 far 0 62 0 - 7.6-11.5 Violated in 2 structures by 0.05 A. Peak 8199 from fc12no.peaks (1.88, 0.90, 21.81 ppm; 3.97 A increased from 3.35 A): 2 out of 10 assignments used, quality = 0.92: QB ARG 66 + QG1 VAL 88 OK 89 91 98 100 2.2-3.9 2426=92, 2425/2.1=69...(18) QB ALA 61 + QG1 VAL 88 OK 27 88 33 96 3.5-5.9 8209/8196=65...(11) HG LEU 96 - QG1 VAL 388 far 2 100 3 - 4.1-14.4 QB ALA 61 - QG1 VAL 388 far 2 88 3 - 4.4-9.5 HB2 LYS 80 - QG1 VAL 88 far 0 100 0 - 6.4-9.5 QB ARG 66 - QG1 VAL 388 far 0 91 0 - 6.8-10.4 HB3 PRO 109 - QG1 VAL 88 far 0 97 0 - 7.0-9.4 HG LEU 96 - QG1 VAL 88 far 0 100 0 - 7.2-10.8 HB2 LYS 80 - QG1 VAL 77 far 0 100 0 - 8.1-10.9 HB2 LYS 80 - QG1 VAL 388 far 0 100 0 - 8.3-16.3 Violated in 1 structures by 0.01 A. Peak 8200 from fc12no.peaks (2.29, 0.90, 21.81 ppm; 3.48 A): 2 out of 15 assignments used, quality = 0.73: HB VAL 88 + QG1 VAL 88 OK 57 57 100 100 2.1-2.1 2.1=100 HG3 GLU 76 + QG1 VAL 77 OK 38 98 43 91 2.9-5.7 2753/2.1=37, 1.8/2754=29...(8) HB2 LEU 89 - QG1 VAL 88 far 8 65 13 - 3.5-5.7 HG2 PRO 97 - QG1 VAL 388 far 0 98 0 - 4.9-19.3 HB2 GLN 64 - QG1 VAL 388 far 0 97 0 - 5.0-12.6 HG3 GLU 114 - QG1 VAL 88 far 0 75 0 - 5.5-8.9 HB2 GLN 64 - QG1 VAL 88 far 0 97 0 - 5.9-7.0 HB2 LEU 89 - QG1 VAL 388 far 0 65 0 - 6.0-13.6 HG2 PRO 40 - QG1 VAL 77 far 0 68 0 - 7.3-10.7 QG GLU 54 - QG1 VAL 388 far 0 59 0 - 8.0-17.4 HB VAL 88 - QG1 VAL 388 far 0 57 0 - 8.5-11.2 HG3 GLU 114 - QG1 VAL 388 far 0 75 0 - 8.6-15.1 HB VAL 119 - QG1 VAL 388 far 0 75 0 - 8.7-14.9 HB VAL 119 - QG1 VAL 88 far 0 75 0 - 9.6-12.0 QB GLN 107 - QG1 VAL 88 far 0 99 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 8201 from fc12no.peaks (3.14, 0.90, 21.81 ppm; 4.03 A): 0 out of 5 assignments used, quality = 0.00: HA CYS 69 - QG1 VAL 88 far 0 70 0 - 5.9-8.0 HD3 ARG 70 - QG1 VAL 88 far 0 75 0 - 6.3-9.8 HD3 ARG 70 - QG1 VAL 77 far 0 76 0 - 9.5-11.0 HD3 ARG 70 - QG1 VAL 388 far 0 75 0 - 9.8-15.7 HA CYS 69 - QG1 VAL 77 far 0 71 0 - 10.0-12.1 Violated in 20 structures by 2.62 A. Peak 8202 from fc12no.peaks (3.80, 0.90, 21.81 ppm; 3.44 A increased from 3.24 A): 3 out of 17 assignments used, quality = 0.98: HD3 PRO 112 + QG1 VAL 88 OK 85 99 88 99 2.6-4.6 2.3/3789=45, 3.0/3796=45...(19) HA LEU 62 + QG1 VAL 88 OK 82 86 100 96 1.7-3.3 779/8196=50...(15) HA ARG 66 + QG1 VAL 88 OK 32 100 33 100 2.5-4.7 2429/2.1=67, 2.5/2426=51...(18) HA GLU 113 - QG1 VAL 88 far 12 100 13 - 3.0-8.3 HD2 PRO 97 - QG1 VAL 388 far 2 84 3 - 3.2-17.6 HA3 GLY 94 - QG1 VAL 388 lone 0 96 25 1 1.5-17.2 HA GLU 113 - QG1 VAL 388 far 0 100 0 - 5.2-12.3 HA LEU 62 - QG1 VAL 388 far 0 86 0 - 6.3-9.6 HA LYS 80 - QG1 VAL 77 far 0 98 0 - 7.2-9.1 HA LYS 80 - QG1 VAL 88 far 0 98 0 - 7.4-8.9 HA3 GLY 94 - QG1 VAL 88 far 0 96 0 - 7.6-9.1 HA2 GLY 110 - QG1 VAL 88 far 0 82 0 - 7.8-9.8 HD3 PRO 112 - QG1 VAL 388 far 0 99 0 - 7.8-11.6 HD3 PRO 58 - QG1 VAL 388 far 0 90 0 - 9.2-13.7 HA ARG 66 - QG1 VAL 388 far 0 100 0 - 9.4-12.8 HA VAL 104 - QG1 VAL 88 far 0 100 0 - 9.6-13.3 HD3 PRO 58 - QG1 VAL 88 far 0 90 0 - 10.0-11.3 Violated in 0 structures by 0.00 A. Peak 8203 from fc12no.peaks (7.19, 0.90, 21.81 ppm; 4.49 A increased from 3.78 A): 1 out of 6 assignments used, quality = 0.97: HZ PHE 47 + QG1 VAL 88 OK 97 97 100 100 3.1-4.3 294/2.1=83, 88/3.2=77...(14) H LEU 86 - QG1 VAL 88 far 0 100 0 - 5.7-6.6 HZ PHE 47 - QG1 VAL 388 far 0 97 0 - 5.9-13.1 HD1 TRP 72 - QG1 VAL 77 far 0 95 0 - 6.4-9.3 H LEU 86 - QG1 VAL 77 far 0 100 0 - 9.3-12.7 H LEU 86 - QG1 VAL 388 far 0 100 0 - 9.6-14.5 Violated in 6 structures by 0.06 A. Peak 8204 from fc12no.peaks (7.32, 0.90, 21.81 ppm; 4.07 A): 0 out of 4 assignments used, quality = 0.00: QE PHE 50 - QG1 VAL 88 far 7 70 10 - 3.8-7.1 QE PHE 50 - QG1 VAL 388 far 5 70 8 - 3.1-11.1 H TRP 72 - QG1 VAL 77 far 0 60 0 - 8.5-10.1 H TRP 72 - QG1 VAL 88 far 0 59 0 - 8.5-10.6 Violated in 19 structures by 1.98 A. Peak 8205 from fc12no.peaks (7.73, 0.90, 21.81 ppm; 4.12 A): 1 out of 9 assignments used, quality = 0.23: H ALA 63 + QG1 VAL 88 OK 23 99 25 93 4.0-5.6 904/8196=44, 906/8282=36...(8) H GLU 90 - QG1 VAL 88 poor 19 94 23 89 4.2-5.5 404/4.1=50, 367/4.0=38...(6) H HIS 51 - QG1 VAL 388 far 15 98 15 - 1.3-15.5 H GLU 90 - QG1 VAL 388 far 0 94 0 - 4.8-13.5 H HIS 51 - QG1 VAL 88 far 0 98 0 - 5.7-10.2 H ALA 63 - QG1 VAL 388 far 0 99 0 - 6.1-11.5 H ALA 117 - QG1 VAL 88 far 0 67 0 - 6.8-9.9 H ALA 117 - QG1 VAL 388 far 0 67 0 - 8.4-14.0 H THR 56 - QG1 VAL 388 far 0 86 0 - 8.5-16.5 Violated in 19 structures by 0.96 A. Peak 8206 from fc12no.peaks (8.08, 0.90, 21.81 ppm; 4.26 A): 0 out of 3 assignments used, quality = 0.00: H LEU 84 - QG1 VAL 88 far 0 62 0 - 6.4-7.3 H ALA 102 - QG1 VAL 388 far 0 99 0 - 7.3-20.4 H LEU 84 - QG1 VAL 77 far 0 63 0 - 7.4-10.2 Violated in 20 structures by 2.53 A. Peak 8208 from fc12no.peaks (1.27, 0.28, 24.07 ppm; 3.40 A): 1 out of 6 assignments used, quality = 0.21: QB ALA 116 + QD2 LEU 62 OK 21 64 33 99 3.2-4.7 1618=63, 1619/2.1=46...(16) HG3 GLN 91 - QD2 LEU 62 far 15 99 15 - 2.7-8.4 HG3 GLN 91 - QD2 LEU 362 far 12 99 13 - 2.3-12.2 QB ALA 116 - QD2 LEU 362 far 0 64 0 - 4.5-7.0 QG2 THR 56 - QD2 LEU 62 far 0 97 0 - 6.4-9.1 QG2 THR 56 - QD2 LEU 362 far 0 97 0 - 6.6-10.8 Violated in 20 structures by 0.81 A. Peak 8209 from fc12no.peaks (1.88, 0.28, 24.07 ppm; 3.60 A): 1 out of 10 assignments used, quality = 0.55: QB ALA 61 + QD2 LEU 62 OK 55 86 65 99 2.6-4.9 8145/8215=48...(20) QB ARG 66 - QD2 LEU 62 far 7 92 8 - 3.7-6.2 HG LEU 96 - QD2 LEU 62 far 5 100 5 - 4.0-10.4 QB ALA 61 - QD2 LEU 362 far 4 86 5 - 3.5-7.1 HG LEU 96 - QD2 LEU 362 far 2 100 3 - 3.6-11.8 QB ARG 66 - QD2 LEU 362 far 0 92 0 - 5.1-9.0 HB3 PRO 109 - QD2 LEU 62 far 0 96 0 - 6.8-8.6 HB2 LYS 80 - QD2 LEU 62 far 0 100 0 - 6.9-12.3 HB2 LYS 80 - QD2 LEU 362 far 0 100 0 - 7.4-15.5 HB3 PRO 109 - QD2 LEU 362 far 0 96 0 - 9.8-13.2 Violated in 15 structures by 0.60 A. Peak 8210 from fc12no.peaks (2.11, 0.28, 24.07 ppm; 3.49 A): 1 out of 22 assignments used, quality = 0.96: HB2 PRO 112 + QD2 LEU 62 OK 96 96 100 100 1.2-2.6 3752=67, 3.0/8213=55...(30) QB GLN 59 - QD2 LEU 362 poor 20 100 20 - 2.6-9.5 HB2 PRO 112 - QD2 LEU 362 far 5 96 5 - 3.9-6.7 QB GLN 59 - QD2 LEU 62 far 2 100 3 - 3.9-6.4 HG3 PRO 97 - QD2 LEU 362 far 2 98 3 - 3.7-16.5 QB GLU 85 - QD2 LEU 62 far 0 91 0 - 5.2-7.5 HB2 GLU 60 - QD2 LEU 362 far 0 86 0 - 5.6-11.1 HB2 GLU 60 - QD2 LEU 62 far 0 86 0 - 5.9-9.0 QB GLU 114 - QD2 LEU 62 far 0 99 0 - 6.4-8.2 QB GLU 85 - QD2 LEU 362 far 0 91 0 - 6.6-10.7 QB GLU 67 - QD2 LEU 62 far 0 92 0 - 6.9-8.7 HG2 PRO 109 - QD2 LEU 62 far 0 100 0 - 7.1-9.7 HG3 PRO 97 - QD2 LEU 62 far 0 98 0 - 7.5-14.6 QB GLU 67 - QD2 LEU 362 far 0 92 0 - 7.7-11.2 HG3 PRO 98 - QD2 LEU 362 far 0 99 0 - 7.9-20.4 QB GLU 114 - QD2 LEU 362 far 0 99 0 - 8.4-11.8 QB GLN 105 - QD2 LEU 362 far 0 93 0 - 8.8-15.8 QB GLN 105 - QD2 LEU 62 far 0 93 0 - 8.8-13.2 QB PRO 75 - QD2 LEU 62 far 0 84 0 - 8.9-12.8 QB PRO 75 - QD2 LEU 362 far 0 84 0 - 9.4-14.6 HB2 LEU 118 - QD2 LEU 62 far 0 93 0 - 9.5-11.5 HG2 PRO 109 - QD2 LEU 362 far 0 100 0 - 9.7-14.3 Violated in 0 structures by 0.00 A. Peak 8211 from fc12no.peaks (2.46, 0.28, 24.07 ppm; 5.08 A increased from 4.06 A): 3 out of 10 assignments used, quality = 0.95: HG2 GLU 113 + QD2 LEU 62 OK 92 96 95 100 3.2-5.3 3833=87, 3840/2.1=75...(9) HG3 GLN 59 + QD2 LEU 62 OK 24 99 25 97 4.5-7.7 2205/8208=67...(9) HG3 GLN 59 + QD2 LEU 362 OK 22 99 38 60 2.9-10.8 2207/2.1=20...(8) QB GLU 90 - QD2 LEU 362 far 13 89 15 - 2.7-12.2 HG2 GLU 113 - QD2 LEU 362 poor 5 96 25 22 3.7-8.8 3832/2260=19, 3833=3 QB GLU 90 - QD2 LEU 62 far 4 89 5 - 5.3-8.4 HG3 GLN 64 - QD2 LEU 62 far 2 64 3 - 5.3-8.9 HG3 GLN 64 - QD2 LEU 362 far 0 64 0 - 6.4-11.5 QG GLN 82 - QD2 LEU 62 far 0 96 0 - 9.0-12.3 QG GLN 82 - QD2 LEU 362 far 0 96 0 - 9.8-15.6 Violated in 2 structures by 0.02 A. Peak 8212 from fc12no.peaks (3.02, 0.28, 24.07 ppm; 4.51 A increased from 4.01 A): 1 out of 6 assignments used, quality = 0.63: HB3 PHE 92 + QD2 LEU 62 OK 63 64 98 100 1.3-5.0 2.5/2308=70, 1.8/3238=69...(16) HB3 PHE 92 - QD2 LEU 362 far 10 64 15 - 4.2-9.8 HD3 ARG 66 - QD2 LEU 62 far 5 92 5 - 2.9-8.7 HD3 ARG 66 - QD2 LEU 362 far 5 92 5 - 4.0-11.1 HB3 PHE 47 - QD2 LEU 362 far 0 96 0 - 7.4-15.0 HB3 PHE 47 - QD2 LEU 62 far 0 96 0 - 8.4-11.4 Violated in 4 structures by 0.07 A. Peak 8213 from fc12no.peaks (3.83, 0.28, 24.07 ppm; 3.44 A): 1 out of 19 assignments used, quality = 0.20: HD3 PRO 112 + QD2 LEU 62 OK 20 81 25 99 3.2-5.4 3.0/8210=52, 2.3/3747=47...(18) HD2 PRO 97 - QD2 LEU 362 far 2 98 3 - 1.6-14.9 HA ARG 48 - QD2 LEU 362 far 2 98 3 - 3.6-15.1 HA GLU 113 - QD2 LEU 62 far 2 62 3 - 2.5-5.5 HA GLU 113 - QD2 LEU 362 far 0 62 0 - 4.2-8.9 HA ARG 66 - QD2 LEU 62 far 0 67 0 - 5.3-7.5 HA GLU 81 - QD2 LEU 62 far 0 98 0 - 5.7-9.6 HD3 PRO 98 - QD2 LEU 362 far 0 97 0 - 5.9-18.6 HA ARG 48 - QD2 LEU 62 far 0 98 0 - 6.1-10.2 HD2 PRO 97 - QD2 LEU 62 far 0 98 0 - 6.2-12.8 HA GLU 81 - QD2 LEU 362 far 0 98 0 - 6.3-13.5 HD3 PRO 112 - QD2 LEU 362 far 0 81 0 - 6.8-9.1 HA ARG 66 - QD2 LEU 362 far 0 67 0 - 7.4-10.8 HD3 PRO 58 - QD2 LEU 62 far 0 96 0 - 7.5-9.8 HD3 PRO 58 - QD2 LEU 362 far 0 96 0 - 7.6-10.8 HA GLU 54 - QD2 LEU 62 far 0 99 0 - 7.7-13.9 HA GLU 54 - QD2 LEU 362 far 0 99 0 - 8.4-15.0 HA VAL 104 - QD2 LEU 62 far 0 59 0 - 8.7-13.3 HA2 GLY 110 - QD2 LEU 62 far 0 98 0 - 8.8-10.7 Violated in 18 structures by 0.89 A. Peak 8214 from fc12no.peaks (3.94, 0.28, 24.07 ppm; 3.39 A): 0 out of 14 assignments used, quality = 0.00: HA LEU 89 - QD2 LEU 62 poor 18 98 23 81 2.0-5.0 3.0/8218=39, 3177=31...(7) HA GLN 91 - QD2 LEU 362 poor 16 64 25 - 2.7-12.9 HA GLN 59 - QD2 LEU 62 far 5 93 5 - 3.6-5.3 HA GLN 59 - QD2 LEU 362 far 2 93 3 - 3.8-8.9 HA GLN 91 - QD2 LEU 62 far 0 64 0 - 4.5-8.8 HA LEU 89 - QD2 LEU 362 far 0 98 0 - 4.9-9.7 HA LEU 65 - QD2 LEU 62 far 0 70 0 - 5.0-7.0 HA ALA 116 - QD2 LEU 62 far 0 86 0 - 5.4-7.2 HA LEU 65 - QD2 LEU 362 far 0 70 0 - 5.8-10.3 HA ALA 115 - QD2 LEU 62 far 0 99 0 - 6.6-8.6 HA ALA 116 - QD2 LEU 362 far 0 86 0 - 7.4-10.1 HA GLN 82 - QD2 LEU 62 far 0 96 0 - 8.6-11.7 HA ALA 115 - QD2 LEU 362 far 0 99 0 - 9.6-12.6 HA GLN 82 - QD2 LEU 362 far 0 96 0 - 9.7-15.3 Violated in 18 structures by 0.29 A. Peak 8217 from fc12no.peaks (7.80, 0.28, 24.07 ppm; 4.38 A): 0 out of 6 assignments used, quality = 0.00: H GLY 94 - QD2 LEU 362 poor 17 67 25 - 1.4-13.0 H GLY 94 - QD2 LEU 62 poor 17 67 25 - 3.3-8.5 H ALA 61 - QD2 LEU 62 far 14 95 15 - 4.5-6.4 H GLU 114 - QD2 LEU 62 far 2 62 3 - 4.6-6.9 H ALA 61 - QD2 LEU 362 far 0 95 0 - 5.4-9.2 H GLU 114 - QD2 LEU 362 far 0 62 0 - 6.8-10.9 Violated in 18 structures by 0.64 A. Peak 8218 from fc12no.peaks (8.49, 0.28, 24.07 ppm; 4.25 A): 1 out of 10 assignments used, quality = 0.20: H LEU 89 + QD2 LEU 62 OK 20 75 28 99 3.5-5.7 3.0/8214=77, 4.1/8196=64...(11) H ALA 116 - QD2 LEU 62 far 2 79 3 - 4.2-6.3 H GLN 59 - QD2 LEU 62 far 0 99 0 - 5.7-7.4 H GLN 59 - QD2 LEU 362 far 0 99 0 - 5.8-9.8 H GLN 101 - QD2 LEU 362 far 0 95 0 - 6.1-15.2 H LEU 89 - QD2 LEU 362 far 0 75 0 - 6.1-10.3 H ALA 116 - QD2 LEU 362 far 0 79 0 - 6.7-9.7 H LEU 68 - QD2 LEU 62 far 0 62 0 - 7.6-9.2 H GLN 101 - QD2 LEU 62 far 0 95 0 - 7.6-13.5 H LEU 68 - QD2 LEU 362 far 0 62 0 - 8.5-13.0 Violated in 20 structures by 0.79 A. Peak 8219 from fc12no.peaks (8.88, 0.28, 24.07 ppm; 4.51 A): 0 out of 0 assignments used, quality = 0.00: Peak 8222 from fc12no.peaks (-0.64, 0.99, 24.39 ppm; 4.28 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 73 + QD2 LEU 87 OK 99 99 100 100 1.5-2.5 2.1/3110=94, 3133/2.1=79...(28) Violated in 0 structures by 0.00 A. Peak 8223 from fc12no.peaks (0.28, 0.99, 24.39 ppm; 3.81 A): 1 out of 6 assignments used, quality = 0.99: QD1 LEU 73 + QD2 LEU 87 OK 99 99 100 100 1.5-1.8 3115/2.1=87, 2.1/3134=79...(26) ?HB3 LEU 73 - QD2 LEU 87 poor 15 39 88 44 3.5-4.4 1777/3134=20...(6) HB3 ARG 44 - QD2 LEU 87 far 0 95 0 - 5.0-7.6 QD2 LEU 62 - QD2 LEU 87 far 0 99 0 - 6.6-8.5 QD2 LEU 62 - QD2 LEU 387 far 0 99 0 - 7.8-11.7 QD1 LEU 73 - QD2 LEU 387 far 0 99 0 - 9.1-16.2 Violated in 0 structures by 0.00 A. Peak 8224 from fc12no.peaks (1.82, 0.99, 24.39 ppm; 3.81 A): 3 out of 10 assignments used, quality = 0.97: HG LEU 87 + QD2 LEU 87 OK 90 90 100 100 2.1-2.1 2.1=100 HG LEU 86 + QD2 LEU 87 OK 65 85 88 88 1.7-4.6 3075/1097=35...(7) HG LEU 84 + QD2 LEU 87 OK 24 99 25 96 3.7-5.5 321/3114=49, 3.7/3124=45...(8) HG2 GLN 91 - QD2 LEU 87 far 0 92 0 - 5.8-8.3 HG3 PRO 112 - QD2 LEU 87 far 0 99 0 - 5.9-10.8 HG LEU 84 - QD2 LEU 387 far 0 99 0 - 7.2-18.1 HB3 ARG 74 - QD2 LEU 87 far 0 66 0 - 8.6-9.4 HG2 GLN 91 - QD2 LEU 387 far 0 92 0 - 9.3-20.4 HG3 PRO 112 - QD2 LEU 387 far 0 99 0 - 9.4-15.9 HB3 GLU 41 - QD2 LEU 87 far 0 61 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 8225 from fc12no.peaks (2.36, 0.99, 24.39 ppm; 5.11 A increased from 4.54 A): 0 out of 5 assignments used, quality = 0.00: HG2 GLU 85 - QD2 LEU 87 lone 0 66 95 1 4.3-5.2 HG2 GLU 67 - QD2 LEU 87 far 0 96 0 - 8.3-10.1 HG2 GLU 114 - QD2 LEU 87 far 0 66 0 - 9.6-14.0 HG2 GLU 85 - QD2 LEU 387 far 0 66 0 - 9.8-20.6 HG2 GLN 101 - QD2 LEU 387 far 0 96 0 - 9.8-23.4 Violated in 3 structures by 0.13 A. Peak 8226 from fc12no.peaks (3.79, 0.99, 24.39 ppm; 4.13 A): 0 out of 11 assignments used, quality = 0.00: HA ARG 66 - QD2 LEU 87 poor 20 98 20 - 4.2-5.4 HA LYS 80 - QD2 LEU 87 far 0 99 0 - 5.7-7.2 HD3 PRO 112 - QD2 LEU 87 far 0 93 0 - 6.2-9.1 HA3 GLY 94 - QD2 LEU 387 far 0 99 0 - 6.9-21.8 HA LYS 80 - QD2 LEU 387 far 0 99 0 - 7.2-19.5 HA LEU 62 - QD2 LEU 87 far 0 94 0 - 7.9-9.9 HA ARG 66 - QD2 LEU 387 far 0 98 0 - 8.0-17.1 HA GLU 113 - QD2 LEU 87 far 0 99 0 - 8.6-14.3 HA GLU 113 - QD2 LEU 387 far 0 99 0 - 8.6-18.2 HA2 GLY 110 - QD2 LEU 87 far 0 66 0 - 9.2-12.4 HA LEU 62 - QD2 LEU 387 far 0 94 0 - 9.5-14.6 Violated in 19 structures by 0.77 A. Peak 8227 from fc12no.peaks (7.33, 0.99, 24.39 ppm; 3.92 A): 1 out of 2 assignments used, quality = 0.58: HZ2 TRP 72 + QD2 LEU 87 OK 58 58 100 99 2.1-3.3 2.5/204=78, 192=58...(11) H TRP 72 - QD2 LEU 87 far 0 96 0 - 5.4-6.4 Violated in 0 structures by 0.00 A. Peak 8228 from fc12no.peaks (7.13, 0.99, 24.39 ppm; 4.44 A increased from 4.17 A): 1 out of 1 assignment used, quality = 0.81: HE3 TRP 72 + QD2 LEU 87 OK 81 81 100 100 3.2-4.4 2.5/215=79, 3094/2.1=72...(8) Violated in 4 structures by 0.03 A. Peak 8229 from fc12no.peaks (0.80, 0.99, 24.39 ppm; 3.49 A increased from 3.10 A): 1 out of 8 assignments used, quality = 0.95: HG LEU 73 + QD2 LEU 87 OK 95 95 100 100 2.0-3.5 2.1/3110=74, 2.1/3134=68...(20) ?HB3 LEU 73 - QD2 LEU 87 poor 16 97 28 59 3.5-4.4 1931/3134=36, 8277/3110=35 QD1 LEU 89 - QD2 LEU 87 far 0 93 0 - 4.9-6.9 QD1 LEU 45 - QD2 LEU 387 far 0 87 0 - 6.8-24.6 QD1 LEU 45 - QD2 LEU 87 far 0 87 0 - 8.0-10.3 QD2 LEU 93 - QD2 LEU 87 far 0 99 0 - 8.9-10.9 QD1 LEU 89 - QD2 LEU 387 far 0 93 0 - 9.5-17.2 QD2 LEU 93 - QD2 LEU 387 far 0 99 0 - 9.8-17.4 Violated in 0 structures by 0.00 A. Peak 8230 from fc12no.peaks (1.58, 1.11, 24.39 ppm; 4.67 A increased from 3.74 A): 1 out of 7 assignments used, quality = 0.93: QG ARG 66 + QG2 VAL 88 OK 93 93 100 100 3.4-4.6 2411=93, 2.1/2425=92...(15) QB ALA 63 - QG2 VAL 388 far 2 63 3 - 5.2-11.9 QB ALA 63 - QG2 VAL 88 far 0 63 0 - 5.4-7.2 QG ARG 66 - QG2 VAL 388 far 0 93 0 - 6.6-12.4 HG12 ILE 100 - QG2 VAL 388 far 0 100 0 - 7.9-20.3 QG ARG 74 - QG2 VAL 88 far 0 98 0 - 8.8-10.1 Violated in 2 structures by 0.03 A. Peak 8231 from fc12no.peaks (1.84, 1.11, 24.39 ppm; 3.35 A): 2 out of 11 assignments used, quality = 0.80: QB ARG 66 + QG2 VAL 88 OK 70 71 100 99 2.0-3.5 2.1/3144=61, 2.5/2429=58...(14) HG3 PRO 112 + QG2 VAL 88 OK 32 93 35 98 1.8-6.8 1.8/3149=65, 3778=44...(13) HG LEU 87 - QG2 VAL 88 poor 19 65 63 47 1.9-5.4 5.3/1107=18...(5) HG LEU 84 - QG2 VAL 88 far 16 89 18 - 3.2-4.5 HG2 GLN 91 - QG2 VAL 88 far 0 100 0 - 4.0-7.1 HG2 GLN 91 - QG2 VAL 388 far 0 100 0 - 4.0-17.0 HG3 PRO 112 - QG2 VAL 388 far 0 93 0 - 6.5-11.5 HB ILE 100 - QG2 VAL 388 far 0 81 0 - 6.8-19.7 QB ARG 66 - QG2 VAL 388 far 0 71 0 - 7.0-12.4 HG LEU 87 - QG2 VAL 388 far 0 65 0 - 8.4-15.4 HG LEU 84 - QG2 VAL 388 far 0 89 0 - 9.5-15.6 Violated in 3 structures by 0.02 A. Peak 8232 from fc12no.peaks (2.53, 1.11, 24.39 ppm; 4.39 A increased from 3.70 A): 2 out of 3 assignments used, quality = 0.92: HG2 PRO 112 + QG2 VAL 88 OK 75 100 75 100 2.0-5.8 1.8/3778=79, 3789/2.1=76...(12) HB3 CYS 69 + QG2 VAL 88 OK 66 71 95 99 2.9-5.1 4.0/8235=60, 311/316=46...(9) HG2 PRO 112 - QG2 VAL 388 far 0 100 0 - 7.9-12.0 Violated in 0 structures by 0.00 A. Peak 8233 from fc12no.peaks (3.13, 1.11, 24.39 ppm; 4.09 A): 0 out of 4 assignments used, quality = 0.00: HA CYS 69 - QG2 VAL 88 far 9 95 10 - 4.6-6.8 HB2 PHE 92 - QG2 VAL 88 far 3 65 5 - 4.6-6.3 HB2 PHE 92 - QG2 VAL 388 far 0 65 0 - 7.4-13.5 HD3 ARG 108 - QG2 VAL 88 far 0 90 0 - 9.5-15.8 Violated in 20 structures by 0.64 A. Peak 8234 from fc12no.peaks (3.79, 1.11, 24.39 ppm; 3.38 A increased from 3.01 A): 2 out of 14 assignments used, quality = 0.99: HA ARG 66 + QG2 VAL 88 OK 99 99 100 100 1.8-3.7 2429=97, 2.5/2425=51...(18) HD3 PRO 112 + QG2 VAL 88 OK 23 95 25 97 1.8-6.0 2.3/3149=59, 2.3/3778=43...(11) HA LEU 62 - QG2 VAL 88 far 14 96 15 - 3.1-5.7 HA3 GLY 94 - QG2 VAL 388 far 7 100 8 - 2.4-19.6 HA GLU 113 - QG2 VAL 88 far 0 100 0 - 4.1-10.3 HD2 PRO 97 - QG2 VAL 388 far 0 71 0 - 5.3-19.8 HA LYS 80 - QG2 VAL 88 far 0 100 0 - 5.6-6.8 HA GLU 113 - QG2 VAL 388 far 0 100 0 - 6.3-13.8 HA2 GLY 110 - QG2 VAL 88 far 0 68 0 - 6.6-11.2 HA LEU 62 - QG2 VAL 388 far 0 96 0 - 7.6-10.8 HD3 PRO 112 - QG2 VAL 388 far 0 95 0 - 8.0-13.3 HA3 GLY 94 - QG2 VAL 88 far 0 100 0 - 8.8-10.3 HA LYS 80 - QG2 VAL 388 far 0 100 0 - 9.5-16.2 HA ARG 66 - QG2 VAL 388 far 0 99 0 - 9.7-14.7 Violated in 3 structures by 0.02 A. Peak 8235 from fc12no.peaks (8.61, 1.11, 24.39 ppm; 3.66 A): 1 out of 9 assignments used, quality = 0.24: H CYS 69 + QG2 VAL 88 OK 24 87 33 86 3.8-6.0 8158/3844=39, 91/316=34...(7) H LEU 65 - QG2 VAL 88 far 4 78 5 - 3.9-6.2 H LEU 65 - QG2 VAL 388 far 0 78 0 - 6.4-12.9 H GLU 60 - QG2 VAL 388 far 0 63 0 - 8.2-15.7 HE ARG 44 - QG2 VAL 388 far 0 68 0 - 8.8-23.5 HE ARG 44 - QG2 VAL 88 far 0 68 0 - 9.1-11.2 H GLU 60 - QG2 VAL 88 far 0 63 0 - 9.2-11.2 H CYS 69 - QG2 VAL 388 far 0 87 0 - 9.4-15.6 H GLN 105 - QG2 VAL 388 far 0 60 0 - 9.9-20.5 Violated in 20 structures by 1.33 A. Peak 8236 from fc12no.peaks (7.32, 1.11, 24.39 ppm; 3.65 A): 0 out of 1 assignment used, quality = 0.00: H TRP 72 - QG2 VAL 88 far 0 81 0 - 7.1-9.1 Violated in 20 structures by 4.56 A. Peak 8237 from fc12no.peaks (7.22, 1.11, 24.39 ppm; 3.57 A): 0 out of 2 assignments used, quality = 0.00: QD PHE 47 - QG2 VAL 88 far 14 81 18 - 3.6-5.5 QD PHE 47 - QG2 VAL 388 far 0 81 0 - 5.7-15.2 Violated in 20 structures by 1.63 A. Peak 8238 from fc12no.peaks (0.54, 1.09, 24.72 ppm; 4.13 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 96 + QG1 VAL 119 OK 100 100 100 100 1.6-3.0 3319=100, 2.1/3949=89...(17) QD1 LEU 96 - QG1 VAL 419 far 0 100 0 - 6.8-11.5 Violated in 0 structures by 0.00 A. Peak 8239 from fc12no.peaks (7.84, 1.09, 24.72 ppm; 4.56 A increased from 4.06 A): 1 out of 3 assignments used, quality = 0.97: H LEU 118 + QG1 VAL 119 OK 97 99 100 98 3.1-4.5 531/3969=87, 8191/2.1=75...(5) H GLU 114 - QG1 VAL 119 far 0 96 0 - 6.3-8.0 H GLU 114 - QG1 VAL 419 far 0 96 0 - 8.5-16.3 Violated in 0 structures by 0.00 A. Peak 8240 from fc12no.peaks (6.51, 1.09, 24.72 ppm; 5.24 A increased from 4.41 A): 1 out of 2 assignments used, quality = 0.65: QE TYR 52 + QG1 VAL 119 OK 65 65 100 100 2.3-5.2 ~250=74, 8189/2.1=72...(12) QE TYR 52 - QG1 VAL 419 far 7 65 10 - 5.2-9.3 Violated in 1 structures by 0.00 A. Peak 8241 from fc12no.peaks (6.78, 3.81, 50.28 ppm; 4.11 A): 0 out of 0 assignments used, quality = 0.00: Peak 8242 from fc12no.peaks (0.93, 3.81, 50.28 ppm; 4.25 A): 0 out of 9 assignments used, quality = 0.00: HB3 LEU 96 - HD3 PRO 358 far 12 97 13 - 3.4-16.2 HB3 LEU 96 - HD3 PRO 58 far 0 97 0 - 5.0-11.5 QD2 LEU 118 - HD3 PRO 58 far 0 90 0 - 7.4-11.0 QD1 LEU 118 - HD3 PRO 58 far 0 100 0 - 7.7-10.2 QD1 LEU 93 - HD3 PRO 358 far 0 100 0 - 8.0-18.3 QD1 LEU 93 - HD3 PRO 58 far 0 100 0 - 8.9-13.0 QD1 LEU 118 - HD3 PRO 358 far 0 100 0 - 9.1-18.4 QG1 VAL 88 - HD3 PRO 358 far 0 73 0 - 9.2-13.7 QG1 VAL 88 - HD3 PRO 58 far 0 73 0 - 10.0-11.3 Violated in 19 structures by 2.12 A. Peak 8243 from fc12no.peaks (2.23, 2.72, 41.55 ppm; 3.98 A): 0 out of 1 assignment used, quality = 0.00: HG3 GLU 113 - HB3 ASP 120 far 0 100 0 - 9.9-13.3 Violated in 20 structures by 8.51 A. Peak 8244 from fc12no.peaks (2.23, 2.80, 41.55 ppm; 4.13 A): 0 out of 2 assignments used, quality = 0.00: HG3 GLU 113 - HB2 ASP 120 far 0 100 0 - 9.4-12.2 HG3 GLU 67 - HB2 ASP 420 far 0 68 0 - 9.5-26.0 Violated in 20 structures by 7.36 A. Peak 8245 from fc12no.peaks (8.35, 2.80, 41.55 ppm; 4.42 A): 0 out of 0 assignments used, quality = 0.00: Peak 8246 from fc12no.peaks (8.37, 2.72, 41.55 ppm; 4.52 A): 1 out of 1 assignment used, quality = 0.68: H ASP 120 + HB3 ASP 120 OK 68 68 100 100 2.5-3.3 4.1=100 Violated in 0 structures by 0.00 A. Peak 8247 from fc12no.peaks (0.83, 1.76, 41.15 ppm; 4.15 A): 0 out of 4 assignments used, quality = 0.00: ?HB3 LEU 73 - QB LEU 84 far 12 99 13 - 4.5-5.8 QD1 LEU 89 - QB LEU 84 far 0 89 0 - 5.4-8.1 QD1 LEU 89 - QB LEU 384 far 0 89 0 - 7.3-16.9 QD1 LEU 45 - QB LEU 384 far 0 95 0 - 8.6-23.5 Violated in 20 structures by 0.84 A. Peak 8248 from fc12no.peaks (3.79, 1.76, 41.15 ppm; 4.20 A): 2 out of 11 assignments used, quality = 1.00: HA LYS 80 + QB LEU 84 OK 97 100 100 98 3.5-4.2 2861/2.3=48...(11) HA ARG 66 + QB LEU 84 OK 82 99 100 83 1.8-3.0 2431/2.3=34...(7) HA3 GLY 94 - QB LEU 384 far 2 99 3 - 3.2-22.8 HD3 PRO 112 - QB LEU 84 far 0 96 0 - 5.4-8.7 HA LEU 62 - QB LEU 84 far 0 95 0 - 6.3-8.2 HA GLU 113 - QB LEU 84 far 0 100 0 - 6.6-13.1 HA GLU 113 - QB LEU 384 far 0 100 0 - 7.1-16.4 HA2 GLY 110 - QB LEU 84 far 0 71 0 - 7.6-13.0 HD2 PRO 97 - QB LEU 384 far 0 73 0 - 8.3-23.6 HA LEU 62 - QB LEU 384 far 0 95 0 - 9.0-13.0 HD3 PRO 112 - QB LEU 384 far 0 96 0 - 9.6-16.1 Violated in 0 structures by 0.00 A. Peak 8249 from fc12no.peaks (7.98, 1.76, 41.15 ppm; 5.29 A increased from 4.45 A): 1 out of 2 assignments used, quality = 0.87: H ARG 70 + QB LEU 84 OK 87 89 100 98 3.8-5.5 ~2996=67, 8321/2.3=55...(6) H LEU 73 - QB LEU 84 far 2 95 3 - 5.7-7.3 Violated in 2 structures by 0.01 A. Peak 8250 from fc12no.peaks (0.54, 2.22, 37.66 ppm; 4.22 A): 0 out of 3 assignments used, quality = 0.00: QD1 LEU 96 - HG3 GLU 413 far 2 100 3 - 3.0-16.3 QD1 LEU 96 - HG3 GLU 113 far 0 100 0 - 8.3-11.7 Violated in 20 structures by 5.91 A. Peak 8251 from fc12no.peaks (0.54, 2.46, 37.66 ppm; 4.54 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 96 - HG2 GLU 413 far 2 100 3 - 3.8-16.3 QD1 LEU 96 - HG2 GLU 113 far 0 100 0 - 7.7-11.3 Violated in 20 structures by 5.37 A. Peak 8252 from fc12no.peaks (3.92, 2.08, 33.13 ppm; 3.71 A): 1 out of 5 assignments used, quality = 0.93: HA ALA 116 + HB3 PRO 58 OK 93 96 98 100 1.9-3.9 2.1/2138=68, 8259/1.8=57...(19) HA ALA 115 - HB3 PRO 58 far 0 77 0 - 5.9-8.3 HD2 PRO 98 - HB3 PRO 358 far 0 83 0 - 6.3-19.1 HA LEU 89 - HB3 PRO 58 far 0 79 0 - 7.9-11.6 HA ALA 116 - HB3 PRO 358 far 0 96 0 - 8.4-13.7 Violated in 1 structures by 0.01 A. Peak 8254 from fc12no.peaks (6.93, 2.08, 33.13 ppm; 4.68 A increased from 3.74 A): 2 out of 7 assignments used, quality = 0.95: HE22 GLN 59 + HB3 PRO 58 OK 86 89 98 100 2.4-5.2 856/2138=63, 164/3.9=52...(16) QD PHE 92 + HB3 PRO 58 OK 61 94 65 100 3.6-6.1 3.8/170=70, 2.2/2175=65...(17) H LEU 96 - HB3 PRO 58 far 15 97 15 - 4.1-9.4 HE22 GLN 59 - HB3 PRO 358 far 4 89 5 - 4.3-13.0 H LEU 96 - HB3 PRO 358 lone 3 97 28 12 2.9-14.8 4.8/2141=4, 3.0/3345=3...(5) QD PHE 92 - HB3 PRO 358 far 0 94 0 - 5.7-11.7 HE22 GLN 107 - HB3 PRO 58 far 0 57 0 - 9.5-11.8 Violated in 0 structures by 0.00 A. Peak 8255 from fc12no.peaks (2.24, 2.08, 33.13 ppm; 3.88 A): 2 out of 9 assignments used, quality = 0.85: HG2 PRO 58 + HB3 PRO 58 OK 79 79 100 100 2.3-2.7 2.3=100 HB VAL 119 + HB3 PRO 58 OK 26 57 45 100 2.5-5.4 2.1/2140=65, 2.1/2139=57...(15) QG GLU 54 - HB3 PRO 358 far 2 72 3 - 3.7-13.9 QG GLU 54 - HB3 PRO 58 far 0 72 0 - 4.7-10.0 HG2 PRO 58 - HB3 PRO 358 far 0 79 0 - 6.3-12.1 HG3 GLU 113 - HB3 PRO 58 far 0 85 0 - 7.4-11.3 HG3 GLU 113 - HB3 PRO 358 far 0 85 0 - 8.2-15.8 HG3 GLU 114 - HB3 PRO 58 far 0 57 0 - 9.1-12.3 HB VAL 119 - HB3 PRO 358 far 0 57 0 - 9.3-13.8 Violated in 0 structures by 0.00 A. Peak 8256 from fc12no.peaks (2.35, 2.08, 33.13 ppm; 4.02 A): 0 out of 6 assignments used, quality = 0.00: HG3 GLU 60 - HB3 PRO 358 far 5 96 5 - 3.4-16.5 HG2 GLN 101 - HB3 PRO 58 far 0 57 0 - 5.6-9.9 HG3 GLU 60 - HB3 PRO 58 far 0 96 0 - 5.9-9.4 QG GLU 99 - HB3 PRO 58 far 0 97 0 - 6.0-11.0 HG2 GLN 101 - HB3 PRO 358 far 0 57 0 - 6.6-17.2 QG GLU 99 - HB3 PRO 358 far 0 97 0 - 8.0-17.5 Violated in 20 structures by 2.67 A. Peak 8257 from fc12no.peaks (1.24, 2.08, 33.13 ppm; 3.93 A): 1 out of 2 assignments used, quality = 0.96: QB ALA 116 + HB3 PRO 58 OK 96 96 100 100 1.4-3.8 2.1/8252=75, 1621/2.3=62...(18) QB ALA 116 - HB3 PRO 358 far 0 96 0 - 5.9-10.1 Violated in 0 structures by 0.00 A. Peak 8258 from fc12no.peaks (0.95, 2.08, 33.13 ppm; 4.14 A): 0 out of 5 assignments used, quality = 0.00: QD1 LEU 118 - HB3 PRO 58 far 0 77 0 - 5.4-8.2 QD1 LEU 93 - HB3 PRO 58 far 0 83 0 - 5.5-10.1 HG LEU 65 - HB3 PRO 58 far 0 68 0 - 7.4-11.2 QD1 LEU 93 - HB3 PRO 358 far 0 83 0 - 8.8-16.8 HG LEU 65 - HB3 PRO 358 far 0 68 0 - 8.9-13.8 Violated in 20 structures by 2.54 A. Peak 8259 from fc12no.peaks (3.92, 2.39, 33.13 ppm; 4.31 A): 1 out of 6 assignments used, quality = 0.98: HA ALA 116 + HB2 PRO 58 OK 98 98 100 100 1.9-4.8 8252/1.8=90, 2.1/2132=70...(20) HD2 PRO 98 - HB2 PRO 358 far 0 87 0 - 5.5-20.7 HA ALA 115 - HB2 PRO 58 far 0 81 0 - 6.6-8.9 HA ALA 116 - HB2 PRO 358 far 0 98 0 - 8.8-13.5 HA LEU 89 - HB2 PRO 58 far 0 83 0 - 9.1-12.0 HD2 PRO 98 - HB2 PRO 58 far 0 87 0 - 9.6-13.9 Violated in 3 structures by 0.08 A. Peak 8260 from fc12no.peaks (6.92, 2.39, 33.13 ppm; 4.01 A): 2 out of 9 assignments used, quality = 0.77: HZ PHE 92 + HB2 PRO 58 OK 58 60 98 100 2.0-3.9 168=60, 2.2/156=56...(18) HE22 GLN 59 + HB2 PRO 58 OK 44 99 45 98 2.7-6.6 856/2132=43, 164/3.9=38...(14) QD PHE 92 - HB2 PRO 58 far 12 100 13 - 4.4-6.7 H LEU 96 - HB2 PRO 358 far 5 93 5 - 4.5-16.0 H LEU 96 - HB2 PRO 58 poor 5 93 23 22 2.7-9.8 4.5/3324=10, 3.3/3333=8...(4) HE22 GLN 59 - HB2 PRO 358 far 0 99 0 - 5.5-13.5 QD PHE 92 - HB2 PRO 358 far 0 100 0 - 7.3-12.2 HZ PHE 92 - HB2 PRO 358 far 0 60 0 - 8.4-11.2 HE22 GLN 107 - HB2 PRO 58 far 0 81 0 - 9.1-12.0 Violated in 3 structures by 0.01 A. Peak 8261 from fc12no.peaks (2.23, 2.39, 33.13 ppm; 4.51 A): 1 out of 6 assignments used, quality = 0.68: HG2 PRO 58 + HB2 PRO 58 OK 68 68 100 100 2.3-3.0 2.3=100 QG GLU 54 - HB2 PRO 358 far 6 60 10 - 4.7-13.2 QG GLU 54 - HB2 PRO 58 far 3 60 5 - 3.9-8.7 HG2 PRO 58 - HB2 PRO 358 far 0 68 0 - 6.8-12.3 HG3 GLU 113 - HB2 PRO 58 far 0 97 0 - 7.3-13.1 HG3 GLU 113 - HB2 PRO 358 far 0 97 0 - 7.5-16.3 Violated in 0 structures by 0.00 A. Peak 8262 from fc12no.peaks (1.25, 2.39, 33.13 ppm; 4.45 A): 1 out of 2 assignments used, quality = 0.92: QB ALA 116 + HB2 PRO 58 OK 92 100 93 100 1.6-5.3 2138/1.8=92, 1621/2.3=77...(16) QB ALA 116 - HB2 PRO 358 far 0 100 0 - 5.8-10.0 Violated in 3 structures by 0.10 A. Peak 8263 from fc12no.peaks (1.05, 2.39, 33.13 ppm; 4.07 A): 0 out of 0 assignments used, quality = 0.00: Peak 8270 from fc12no.peaks (0.27, 0.73, 27.63 ppm; 3.01 A): 1 out of 7 assignments used, quality = 0.95: QD1 LEU 73 + QD1 LEU 87 OK 95 96 100 99 1.5-2.7 3110/2.1=59, 2.1/3133=39...(23) HB3 ARG 44 - QD1 LEU 87 far 0 71 0 - 4.7-7.8 QD2 LEU 62 - QD1 LEU 87 far 0 90 0 - 5.5-8.4 QD2 LEU 62 - QD1 LEU 387 far 0 90 0 - 6.7-11.1 HB3 ARG 44 - QD1 LEU 387 far 0 71 0 - 8.7-23.9 QD1 LEU 73 - QD1 LEU 387 far 0 96 0 - 9.5-15.9 Violated in 0 structures by 0.00 A. Peak 8271 from fc12no.peaks (-0.65, 0.73, 27.63 ppm; 4.17 A): 1 out of 1 assignment used, quality = 0.93: QD2 LEU 73 + QD1 LEU 87 OK 93 93 100 100 2.5-4.0 2.1/3115=95, 3134/2.1=86...(23) Violated in 0 structures by 0.00 A. Peak 8272 from fc12no.peaks (1.76, 0.73, 27.63 ppm; 4.39 A increased from 3.90 A): 1 out of 17 assignments used, quality = 0.97: QB LEU 84 + QD1 LEU 87 OK 97 97 100 100 1.8-4.3 2.5/3123=86...(21) ?HB3 LEU 73 - QD1 LEU 87 poor 19 26 73 - 3.6-5.4 HB2 LEU 86 - QD1 LEU 87 far 10 99 10 - 4.8-6.6 QB ARG 48 - QD1 LEU 87 far 8 83 10 - 4.8-7.3 QD LYS 80 - QD1 LEU 387 far 4 76 5 - 4.5-17.1 QE MET 83 - QD1 LEU 87 far 2 96 3 - 4.8-6.3 QD LYS 80 - QD1 LEU 87 far 0 76 0 - 5.0-9.7 HG2 ARG 70 - QD1 LEU 87 far 0 83 0 - 5.8-7.8 QB LEU 84 - QD1 LEU 387 far 0 97 0 - 6.7-15.3 HB2 LEU 62 - QD1 LEU 387 far 0 95 0 - 6.9-14.6 QB ARG 48 - QD1 LEU 387 far 0 83 0 - 7.3-20.1 HG2 ARG 70 - QD1 LEU 387 far 0 83 0 - 7.7-19.9 HB2 LEU 62 - QD1 LEU 87 far 0 95 0 - 7.8-11.3 HB2 LEU 45 - QD1 LEU 87 far 0 97 0 - 8.0-10.0 QE MET 83 - QD1 LEU 387 far 0 96 0 - 8.9-17.5 HB3 GLU 53 - QD1 LEU 387 far 0 64 0 - 9.0-21.7 HG2 ARG 78 - QD1 LEU 87 far 0 99 0 - 10.0-12.1 Violated in 1 structures by 0.00 A. Peak 8273 from fc12no.peaks (3.79, 0.73, 27.63 ppm; 4.29 A): 2 out of 15 assignments used, quality = 0.95: HA ARG 66 + QD1 LEU 87 OK 82 94 98 90 2.8-4.3 2431=42, 8248/3117=28...(14) HA LEU 84 + QD1 LEU 87 OK 69 69 100 100 1.2-3.4 2.5/3117=89, 3128/2.1=53...(13) HA LYS 80 - QD1 LEU 87 far 0 99 0 - 5.1-7.4 HD3 PRO 112 - QD1 LEU 87 far 0 85 0 - 5.1-9.5 HA LEU 62 - QD1 LEU 87 far 0 98 0 - 6.1-8.9 HA3 GLY 94 - QD1 LEU 387 far 0 99 0 - 6.8-20.4 HA LEU 45 - QD1 LEU 87 far 0 69 0 - 6.9-9.0 HA GLU 113 - QD1 LEU 387 far 0 96 0 - 7.2-16.4 HA LYS 80 - QD1 LEU 387 far 0 99 0 - 7.6-20.1 HA GLU 113 - QD1 LEU 87 far 0 96 0 - 8.0-14.6 HA ARG 66 - QD1 LEU 387 far 0 94 0 - 8.1-17.1 HA LEU 62 - QD1 LEU 387 far 0 98 0 - 8.4-14.6 HD3 PRO 112 - QD1 LEU 387 far 0 85 0 - 8.7-17.6 HA3 GLY 94 - QD1 LEU 87 far 0 99 0 - 8.8-10.9 HA LEU 84 - QD1 LEU 387 far 0 69 0 - 9.6-18.1 Violated in 0 structures by 0.00 A. Peak 8274 from fc12no.peaks (7.15, 0.73, 27.63 ppm; 4.42 A): 1 out of 3 assignments used, quality = 0.62: HZ PHE 47 + QD1 LEU 87 OK 62 66 100 94 2.0-4.1 3.8/304=46, 296/2.1=38...(12) HD1 TRP 72 - QD1 LEU 87 far 9 74 13 - 4.0-7.1 HZ PHE 47 - QD1 LEU 387 far 0 66 0 - 8.8-17.2 Violated in 1 structures by 0.00 A. Peak 8275 from fc12no.peaks (0.94, 2.51, 26.90 ppm; 4.56 A increased from 3.84 A): 1 out of 2 assignments used, quality = 0.97: ?HB3 LEU 73 + HB3 CYS 69 OK 97 100 98 100 3.3-4.8 8276/1.8=95, 2555/3.0=80...(5) QD1 LEU 93 - HB3 CYS 369 far 0 100 0 - 9.5-20.9 Violated in 2 structures by 0.07 A. Peak 8276 from fc12no.peaks (0.94, 2.60, 26.90 ppm; 4.58 A increased from 3.85 A): 1 out of 2 assignments used, quality = 1.00: ?HB3 LEU 73 + HB2 CYS 69 OK 100 100 100 100 2.8-4.7 8275/1.8=96, 2555/3.0=81...(7) QD1 LEU 93 - HB2 CYS 369 far 0 100 0 - 9.9-20.6 Violated in 4 structures by 0.03 A. Peak 8277 from fc12no.peaks (0.79, 0.27, 26.98 ppm; 2.76 A): 2 out of 7 assignments used, quality = 0.99: HG LEU 73 + QD1 LEU 73 OK 97 97 100 100 2.1-2.1 2.1=100 ?HB3 LEU 73 + QD1 LEU 73 OK 76 93 100 82 1.9-2.3 8122/1635=41...(7) QD1 LEU 89 - QD1 LEU 73 far 0 63 0 - 6.9-8.7 QD1 LEU 45 - QD1 LEU 373 far 0 53 0 - 7.8-25.2 QD1 LEU 45 - QD1 LEU 73 far 0 53 0 - 8.5-10.1 QD2 LEU 93 - QD1 LEU 373 far 0 95 0 - 8.8-17.9 QD1 LEU 89 - QD1 LEU 373 far 0 63 0 - 9.9-18.5 Violated in 0 structures by 0.00 A. Peak 8278 from fc12no.peaks (1.82, 0.27, 26.98 ppm; 3.59 A increased from 3.38 A): 2 out of 11 assignments used, quality = 0.99: HG LEU 87 + QD1 LEU 73 OK 95 95 100 100 1.6-3.7 2.1/3115=83, 2.1/3110=78...(21) HG LEU 84 + QD1 LEU 73 OK 80 97 83 99 2.8-4.7 2.1/2997=71, 2993=47...(19) HG LEU 86 - QD1 LEU 73 poor 19 93 20 - 2.9-6.2 HB3 ARG 74 - QD1 LEU 73 far 0 82 0 - 6.5-7.1 HG2 GLN 91 - QD1 LEU 73 far 0 73 0 - 6.5-9.5 HG3 PRO 112 - QD1 LEU 73 far 0 96 0 - 7.3-11.9 HG2 GLN 91 - QD1 LEU 373 far 0 73 0 - 8.3-21.6 HB3 GLU 53 - QD1 LEU 373 far 0 66 0 - 8.8-24.3 HG LEU 84 - QD1 LEU 373 far 0 97 0 - 8.8-17.6 HB3 GLU 41 - QD1 LEU 73 far 0 77 0 - 8.9-10.4 HG LEU 86 - QD1 LEU 373 far 0 93 0 - 9.2-20.5 Violated in 0 structures by 0.00 A. Peak 8279 from fc12no.peaks (3.79, 0.27, 26.98 ppm; 4.12 A): 2 out of 11 assignments used, quality = 0.80: HA LEU 84 + QD1 LEU 73 OK 66 66 100 100 1.6-3.0 2.5/2939=61, 4.0/2997=54...(22) HA ARG 66 + QD1 LEU 73 OK 42 91 65 71 4.3-5.4 8273/3115=31...(6) HA LYS 80 - QD1 LEU 73 poor 19 97 20 - 4.0-6.3 HA3 GLY 94 - QD1 LEU 373 far 0 97 0 - 5.9-22.9 HD3 PRO 112 - QD1 LEU 73 far 0 82 0 - 7.6-10.5 HA LEU 45 - QD1 LEU 73 far 0 66 0 - 8.5-9.8 HA LEU 62 - QD1 LEU 73 far 0 95 0 - 8.6-10.3 HA LYS 80 - QD1 LEU 373 far 0 97 0 - 8.7-18.9 HA GLU 113 - QD1 LEU 373 far 0 93 0 - 9.4-19.6 HA GLU 113 - QD1 LEU 73 far 0 93 0 - 9.8-15.4 HA LEU 45 - QD1 LEU 373 far 0 66 0 - 9.8-27.0 Violated in 0 structures by 0.00 A. Peak 8280 from fc12no.peaks (1.00, 0.27, 26.98 ppm; 3.51 A): 2 out of 4 assignments used, quality = 1.00: QD2 LEU 87 + QD1 LEU 73 OK 97 97 100 100 1.5-1.8 3110=100, 2.1/3115=81...(26) ?HB3 LEU 73 + QD1 LEU 73 OK 97 97 100 99 1.9-2.3 1895=65, 1896/2.1=55...(12) HG LEU 65 - QD1 LEU 73 far 0 66 0 - 6.7-9.1 QD2 LEU 87 - QD1 LEU 373 far 0 97 0 - 9.1-16.2 Violated in 0 structures by 0.00 A. Peak 8281 from fc12no.peaks (0.28, 0.75, 26.34 ppm; 4.12 A): 1 out of 6 assignments used, quality = 0.99: QD2 LEU 62 + QD1 LEU 65 OK 99 99 100 100 1.4-3.4 2261=90, 2374/2.1=78...(30) QD2 LEU 62 - QD1 LEU 365 poor 12 99 25 50 2.5-6.8 8215/149=27...(9) QD1 LEU 73 - QD1 LEU 65 far 0 100 0 - 5.8-7.8 HB3 ARG 44 - QD1 LEU 65 far 0 92 0 - 8.7-11.7 QD1 LEU 73 - QD1 LEU 365 far 0 100 0 - 9.9-14.6 Violated in 0 structures by 0.00 A. Peak 8282 from fc12no.peaks (0.91, 0.75, 26.34 ppm; 3.63 A): 1 out of 13 assignments used, quality = 0.99: QG1 VAL 88 + QD1 LEU 65 OK 99 99 100 100 1.4-2.6 8196/2261=50...(24) QG1 VAL 88 - QD1 LEU 365 far 0 99 0 - 4.4-8.7 HB3 LEU 96 - QD1 LEU 65 far 0 99 0 - 5.5-9.9 QD1 LEU 93 - QD1 LEU 65 far 0 78 0 - 5.5-8.0 HB3 LEU 96 - QD1 LEU 365 far 0 99 0 - 5.8-14.3 QG2 ILE 100 - QD1 LEU 65 far 0 95 0 - 6.6-9.3 QD2 LEU 86 - QD1 LEU 65 far 0 76 0 - 6.9-8.7 QD1 LEU 118 - QD1 LEU 65 far 0 85 0 - 7.2-9.5 QG2 ILE 100 - QD1 LEU 365 far 0 95 0 - 7.4-12.6 QD2 LEU 118 - QD1 LEU 65 far 0 100 0 - 7.5-10.4 QD1 LEU 93 - QD1 LEU 365 far 0 78 0 - 7.9-13.1 QD2 LEU 118 - QD1 LEU 365 far 0 100 0 - 9.5-14.6 Violated in 0 structures by 0.00 A. Peak 8283 from fc12no.peaks (1.58, 0.75, 26.34 ppm; 4.88 A increased from 4.11 A): 2 out of 7 assignments used, quality = 0.92: QG ARG 66 + QD1 LEU 65 OK 79 99 83 97 3.7-5.8 942/946=66, 2412/8282=62...(10) QB ALA 95 + QD1 LEU 65 OK 62 63 100 99 2.3-4.3 3232/2394=61, 1712=58...(14) QB ALA 95 - QD1 LEU 365 poor 17 63 38 71 2.5-9.7 8165/284=47, 8164/271=39...(5) QG ARG 66 - QD1 LEU 365 lone 0 99 23 1 4.8-10.4 QB ALA 43 - QD1 LEU 65 far 0 71 0 - 8.0-9.2 HG12 ILE 100 - QD1 LEU 365 far 0 99 0 - 8.2-16.7 Violated in 0 structures by 0.00 A. Peak 8284 from fc12no.peaks (1.83, 0.75, 26.34 ppm; 4.39 A increased from 4.13 A): 2 out of 10 assignments used, quality = 0.98: HG2 GLN 91 + QD1 LEU 65 OK 96 99 98 100 1.8-4.6 8296/2.1=90, ~8294=61...(11) HG3 PRO 112 + QD1 LEU 65 OK 49 99 50 99 2.3-6.6 3777/8282=55...(14) HG LEU 87 - QD1 LEU 65 far 8 81 10 - 4.6-7.9 HG3 PRO 112 - QD1 LEU 365 far 7 99 8 - 3.9-11.4 HG2 GLN 91 - QD1 LEU 365 far 0 99 0 - 6.1-15.1 HG LEU 84 - QD1 LEU 65 far 0 97 0 - 7.0-9.2 HB ILE 100 - QD1 LEU 365 far 0 92 0 - 7.7-16.0 HG LEU 86 - QD1 LEU 65 far 0 73 0 - 8.2-11.2 HB ILE 100 - QD1 LEU 65 far 0 92 0 - 8.6-11.0 HG LEU 84 - QD1 LEU 365 far 0 97 0 - 9.2-16.2 Violated in 1 structures by 0.03 A. Peak 8285 from fc12no.peaks (3.03, 0.75, 26.34 ppm; 4.37 A increased from 4.12 A): 1 out of 6 assignments used, quality = 0.71: HB3 PHE 92 + QD1 LEU 65 OK 71 71 100 100 1.5-4.5 1.8/8286=83, 2.5/8289=82...(14) HD3 ARG 66 - QD1 LEU 65 far 2 96 3 - 4.8-8.3 HD3 ARG 66 - QD1 LEU 365 far 0 96 0 - 5.3-13.1 HB3 PHE 47 - QD1 LEU 65 far 0 98 0 - 6.2-7.6 HB3 PHE 92 - QD1 LEU 365 far 0 71 0 - 7.8-10.9 HB3 PHE 47 - QD1 LEU 365 far 0 98 0 - 9.8-17.9 Violated in 2 structures by 0.03 A. Peak 8286 from fc12no.peaks (3.11, 0.75, 26.34 ppm; 4.14 A): 1 out of 5 assignments used, quality = 0.97: HB2 PHE 92 + QD1 LEU 65 OK 97 97 100 100 1.6-3.3 2.5/8289=76, 3.0/8288=71...(17) HD2 ARG 66 - QD1 LEU 65 far 4 76 5 - 4.0-8.1 HD2 ARG 66 - QD1 LEU 365 far 0 76 0 - 4.8-13.9 HA CYS 69 - QD1 LEU 65 far 0 100 0 - 6.0-8.3 HB2 PHE 92 - QD1 LEU 365 far 0 97 0 - 7.6-10.8 Violated in 0 structures by 0.00 A. Peak 8287 from fc12no.peaks (3.92, 0.75, 26.34 ppm; 4.10 A increased from 3.45 A): 2 out of 9 assignments used, quality = 1.00: HA LEU 65 + QD1 LEU 65 OK 99 99 100 100 2.9-4.0 4.1=100 HA LEU 89 + QD1 LEU 65 OK 57 97 65 91 3.3-5.7 3.0/1132=44...(6) HA ALA 116 - QD1 LEU 65 far 0 100 0 - 6.1-7.9 HD2 PRO 98 - QD1 LEU 365 far 0 65 0 - 6.6-20.0 HA ALA 115 - QD1 LEU 65 far 0 96 0 - 6.9-9.7 HA LEU 89 - QD1 LEU 365 far 0 97 0 - 7.3-12.8 HA ALA 116 - QD1 LEU 365 far 0 100 0 - 7.9-12.4 HA LEU 65 - QD1 LEU 365 far 0 99 0 - 8.1-13.5 HA GLN 82 - QD1 LEU 365 far 0 63 0 - 8.8-19.3 Violated in 0 structures by 0.00 A. Peak 8288 from fc12no.peaks (4.01, 0.75, 26.34 ppm; 3.50 A): 1 out of 8 assignments used, quality = 0.88: HA PHE 92 + QD1 LEU 65 OK 88 89 100 100 1.5-3.5 3230=78, 3.0/1170=50...(20) HA GLU 90 - QD1 LEU 365 far 0 63 0 - 4.9-14.7 HA GLU 90 - QD1 LEU 65 far 0 63 0 - 5.7-7.8 HA PHE 92 - QD1 LEU 365 far 0 89 0 - 5.8-11.3 HB3 SER 111 - QD1 LEU 65 far 0 90 0 - 6.9-9.4 HB3 SER 111 - QD1 LEU 365 far 0 90 0 - 8.4-16.2 HA ARG 46 - QD1 LEU 365 far 0 60 0 - 8.4-20.1 HA ARG 46 - QD1 LEU 65 far 0 60 0 - 9.2-10.6 Violated in 0 structures by 0.00 A. Peak 8289 from fc12no.peaks (6.91, 0.75, 26.34 ppm; 3.70 A increased from 3.29 A): 1 out of 10 assignments used, quality = 0.95: QD PHE 92 + QD1 LEU 65 OK 95 96 100 100 2.1-3.8 2.5/8286=54, 2.5/8285=50...(20) HE22 GLN 59 - QD1 LEU 365 far 2 99 3 - 4.2-12.0 H PHE 50 - QD1 LEU 65 far 2 97 3 - 4.2-6.9 HZ PHE 92 - QD1 LEU 65 far 0 93 0 - 4.7-7.0 H PHE 50 - QD1 LEU 365 far 0 97 0 - 4.7-16.2 H LEU 96 - QD1 LEU 365 far 0 60 0 - 4.8-14.0 H LEU 96 - QD1 LEU 65 far 0 60 0 - 5.4-8.0 QD PHE 92 - QD1 LEU 365 far 0 96 0 - 6.0-8.3 HE22 GLN 59 - QD1 LEU 65 far 0 99 0 - 6.5-9.7 HZ PHE 92 - QD1 LEU 365 far 0 93 0 - 7.4-11.2 Violated in 1 structures by 0.01 A. Peak 8290 from fc12no.peaks (9.12, 0.75, 26.34 ppm; 4.26 A): 0 out of 0 assignments used, quality = 0.00: Peak 8291 from fc12no.peaks (8.08, 0.75, 26.34 ppm; 4.69 A): 0 out of 0 assignments used, quality = 0.00: Peak 8292 from fc12no.peaks (0.91, 0.54, 26.34 ppm; 4.00 A): 4 out of 13 assignments used, quality = 1.00: HB3 LEU 96 + QD1 LEU 96 OK 99 99 100 100 2.1-3.2 3.1=100 QG2 ILE 100 + QD1 LEU 96 OK 95 95 100 100 1.4-3.3 1609=95, 3465/2.1=83...(33) QD1 LEU 93 + QD1 LEU 96 OK 27 78 35 100 3.5-5.0 2.1/3318=91, 3.8/3261=52...(11) QD1 LEU 118 + QD1 LEU 96 OK 23 85 48 57 3.2-5.4 3941/3590=27...(4) QD2 LEU 118 - QD1 LEU 96 far 0 100 0 - 4.8-7.0 QG1 VAL 88 - QD1 LEU 396 far 0 99 0 - 4.8-12.4 QG1 VAL 88 - QD1 LEU 96 far 0 99 0 - 6.4-8.2 QD2 LEU 118 - QD1 LEU 396 far 0 100 0 - 7.7-15.4 QD1 LEU 118 - QD1 LEU 396 far 0 85 0 - 8.5-14.0 QG2 ILE 100 - QD1 LEU 396 far 0 95 0 - 8.8-11.7 HB3 LEU 96 - QD1 LEU 396 far 0 99 0 - 9.0-13.1 QD2 LEU 86 - QD1 LEU 396 far 0 76 0 - 9.1-18.7 QD1 LEU 93 - QD1 LEU 396 far 0 78 0 - 9.9-14.9 Violated in 0 structures by 0.00 A. Peak 8293 from fc12no.peaks (0.87, 0.59, 25.69 ppm; 3.61 A): 0 out of 8 assignments used, quality = 0.00: QD2 LEU 86 - QD2 LEU 65 far 0 82 0 - 6.5-9.5 QQG VAL 104 - QD2 LEU 65 far 0 100 0 - 6.9-9.0 QD1 ILE 100 - QD2 LEU 65 far 0 97 0 - 8.1-11.3 QD1 ILE 100 - QD2 LEU 365 far 0 97 0 - 8.4-12.4 QD2 LEU 86 - QD2 LEU 365 far 0 82 0 - 8.7-16.1 QQG VAL 104 - QD2 LEU 365 far 0 100 0 - 9.3-12.2 QD1 LEU 122 - QD2 LEU 65 far 0 100 0 - 9.8-13.6 Violated in 20 structures by 2.91 A. Peak 8294 from fc12no.peaks (1.30, 0.59, 25.69 ppm; 3.83 A): 1 out of 7 assignments used, quality = 0.70: HG3 GLN 91 + QD2 LEU 65 OK 70 73 98 99 1.5-4.3 1.8/8296=82, 3216=55...(10) HB3 LEU 62 - QD2 LEU 365 far 10 96 10 - 3.2-11.7 HB3 LEU 62 - QD2 LEU 65 far 5 96 5 - 3.9-6.9 QG2 THR 56 - QD2 LEU 65 far 0 82 0 - 5.8-8.6 HG3 GLN 91 - QD2 LEU 365 far 0 73 0 - 6.3-15.4 QG2 THR 56 - QD2 LEU 365 far 0 82 0 - 6.3-13.6 Violated in 2 structures by 0.04 A. Peak 8295 from fc12no.peaks (1.61, 0.59, 25.69 ppm; 3.87 A): 1 out of 11 assignments used, quality = 0.57: QB ALA 95 + QD2 LEU 65 OK 57 99 58 100 1.5-5.1 1711=84, 278/281=60...(16) QG ARG 66 - QD2 LEU 365 far 11 91 13 - 3.8-11.7 QB ALA 95 - QD2 LEU 365 far 10 99 10 - 3.7-10.2 QG ARG 48 - QD2 LEU 65 far 2 95 3 - 4.2-6.8 QG ARG 66 - QD2 LEU 65 far 2 91 3 - 4.4-5.9 QG ARG 48 - QD2 LEU 365 far 0 95 0 - 5.9-18.5 QB ALA 43 - QD2 LEU 65 far 0 100 0 - 5.9-7.9 HG LEU 45 - QD2 LEU 65 far 0 98 0 - 8.2-12.1 HG2 LYS 80 - QD2 LEU 365 far 0 90 0 - 8.5-19.1 HG2 LYS 80 - QD2 LEU 65 far 0 90 0 - 9.6-13.4 Violated in 2 structures by 0.08 A. Peak 8296 from fc12no.peaks (1.83, 0.59, 25.69 ppm; 3.51 A): 1 out of 12 assignments used, quality = 0.94: HG2 GLN 91 + QD2 LEU 65 OK 94 100 98 97 1.7-3.7 1.8/8294=64, 3214=54...(9) HG3 PRO 112 - QD2 LEU 365 far 9 94 10 - 2.8-13.4 HG3 PRO 112 - QD2 LEU 65 far 5 94 5 - 3.6-9.0 QB ARG 66 - QD2 LEU 65 far 3 67 5 - 3.3-6.2 HG LEU 87 - QD2 LEU 65 far 0 67 0 - 4.5-6.3 QB ARG 66 - QD2 LEU 365 far 0 67 0 - 4.9-12.9 HG LEU 84 - QD2 LEU 65 far 0 90 0 - 6.4-9.8 HG2 GLN 91 - QD2 LEU 365 far 0 100 0 - 7.2-16.8 HG LEU 86 - QD2 LEU 65 far 0 59 0 - 8.0-11.6 HG LEU 84 - QD2 LEU 365 far 0 90 0 - 8.2-17.9 HG LEU 87 - QD2 LEU 365 far 0 67 0 - 9.2-17.0 HB ILE 100 - QD2 LEU 65 far 0 82 0 - 9.3-12.9 Violated in 4 structures by 0.07 A. Peak 8297 from fc12no.peaks (3.67, 0.59, 25.69 ppm; 4.21 A): 0 out of 2 assignments used, quality = 0.00: HA MET 83 - QD2 LEU 65 far 0 96 0 - 9.2-12.1 HD2 PRO 109 - QD2 LEU 65 far 0 95 0 - 9.8-13.8 Violated in 20 structures by 6.09 A. Peak 8298 from fc12no.peaks (3.92, 0.59, 25.69 ppm; 3.78 A): 1 out of 8 assignments used, quality = 1.00: HA LEU 65 + QD2 LEU 65 OK 100 100 100 100 1.6-2.7 168=100, 167/2.1=56...(12) HA LEU 89 - QD2 LEU 65 far 0 82 0 - 4.7-7.2 HA LEU 89 - QD2 LEU 365 far 0 82 0 - 6.3-14.9 HA ALA 116 - QD2 LEU 65 far 0 98 0 - 7.7-10.3 HA ALA 116 - QD2 LEU 365 far 0 98 0 - 7.8-13.6 HA LEU 65 - QD2 LEU 365 far 0 100 0 - 8.3-15.3 HA ALA 115 - QD2 LEU 65 far 0 80 0 - 8.6-11.9 HD2 PRO 98 - QD2 LEU 365 far 0 86 0 - 8.8-20.5 Violated in 0 structures by 0.00 A. Peak 8299 from fc12no.peaks (6.96, 0.59, 25.69 ppm; 3.98 A): 0 out of 2 assignments used, quality = 0.00: H LEU 96 - QD2 LEU 65 far 0 62 0 - 5.1-9.2 H LEU 96 - QD2 LEU 365 far 0 62 0 - 6.9-14.2 Violated in 20 structures by 2.17 A. Peak 8301 from fc12no.peaks (1.25, 0.48, 25.37 ppm; 3.36 A increased from 3.16 A): 1 out of 4 assignments used, quality = 0.97: QB ALA 116 + QD1 LEU 62 OK 97 100 98 100 1.7-3.2 1619=99, 1618/2.1=64...(24) QB ALA 116 - QD1 LEU 362 far 5 100 5 - 3.9-6.8 HG3 GLN 91 - QD1 LEU 362 far 5 63 8 - 2.5-12.4 HG3 GLN 91 - QD1 LEU 62 far 0 63 0 - 4.6-10.7 Violated in 6 structures by 0.10 A. Peak 8302 from fc12no.peaks (1.86, 0.48, 25.37 ppm; 3.57 A): 0 out of 13 assignments used, quality = 0.00: HG LEU 96 - QD1 LEU 62 far 11 89 13 - 2.8-9.0 HG LEU 96 - QD1 LEU 362 far 9 89 10 - 3.4-11.2 HG2 GLN 91 - QD1 LEU 362 far 6 85 8 - 3.3-12.1 QB ARG 66 - QD1 LEU 362 far 0 100 0 - 5.3-10.0 QB ARG 66 - QD1 LEU 62 far 0 100 0 - 5.5-7.7 HG2 GLN 91 - QD1 LEU 62 far 0 85 0 - 5.6-10.3 HB3 PRO 109 - QD1 LEU 62 far 0 60 0 - 5.6-9.2 HG2 ARG 103 - QD1 LEU 62 far 0 73 0 - 7.7-15.2 HB2 LYS 80 - QD1 LEU 362 far 0 90 0 - 8.7-14.6 HB2 LYS 80 - QD1 LEU 62 far 0 90 0 - 9.0-13.4 HG2 ARG 103 - QD1 LEU 362 far 0 73 0 - 9.1-17.6 HB2 LEU 122 - QD1 LEU 62 far 0 98 0 - 9.3-12.2 HB3 PRO 109 - QD1 LEU 362 far 0 60 0 - 9.7-13.1 Violated in 19 structures by 2.17 A. Peak 8303 from fc12no.peaks (2.10, 0.48, 25.37 ppm; 3.74 A increased from 3.52 A): 3 out of 22 assignments used, quality = 1.00: HB2 PRO 112 + QD1 LEU 62 OK 100 100 100 100 1.3-3.5 2266/2.1=73, 3792=69...(28) QB GLN 59 + QD1 LEU 62 OK 51 95 55 98 2.0-4.9 2.5/2196=51, 3.3/8308=36...(19) HB3 PRO 58 + QD1 LEU 62 OK 25 78 38 87 2.2-5.9 8257/1619=46...(10) QB GLN 59 - QD1 LEU 362 poor 19 95 45 44 1.6-7.9 ~2267=7, ~2195=7...(10) HB2 PRO 112 - QD1 LEU 362 far 7 100 8 - 3.7-6.5 HB2 GLU 60 - QD1 LEU 362 far 3 60 5 - 3.8-10.5 HG3 PRO 97 - QD1 LEU 362 far 2 100 3 - 3.7-15.1 HB2 GLU 60 - QD1 LEU 62 far 0 60 0 - 4.8-8.0 HB3 PRO 58 - QD1 LEU 362 far 0 78 0 - 5.5-8.1 HG2 PRO 109 - QD1 LEU 62 far 0 98 0 - 5.6-10.3 QB GLU 114 - QD1 LEU 62 far 0 89 0 - 5.7-8.5 QB GLU 85 - QD1 LEU 62 far 0 68 0 - 6.1-8.9 HG3 PRO 97 - QD1 LEU 62 far 0 100 0 - 6.9-13.6 QB GLU 67 - QD1 LEU 362 far 0 71 0 - 6.9-11.7 HB2 LEU 118 - QD1 LEU 62 far 0 73 0 - 7.0-10.3 QB GLN 105 - QD1 LEU 62 far 0 100 0 - 7.1-13.7 QB GLU 85 - QD1 LEU 362 far 0 68 0 - 7.7-11.2 QB GLN 105 - QD1 LEU 362 far 0 100 0 - 8.2-16.6 QB GLU 67 - QD1 LEU 62 far 0 71 0 - 8.4-9.8 QB GLU 114 - QD1 LEU 362 far 0 89 0 - 9.0-11.8 HG2 PRO 109 - QD1 LEU 362 far 0 98 0 - 9.1-14.0 HG3 PRO 98 - QD1 LEU 362 far 0 100 0 - 9.3-19.5 Violated in 0 structures by 0.00 A. Peak 8304 from fc12no.peaks (3.79, 0.48, 25.37 ppm; 3.99 A increased from 3.36 A): 2 out of 17 assignments used, quality = 0.98: HA LEU 62 + QD1 LEU 62 OK 93 93 100 100 2.9-3.9 4.0=100 HA GLU 113 + QD1 LEU 62 OK 77 100 78 100 3.0-4.6 3842/8301=58, 3837=52...(22) HA LEU 62 - QD1 LEU 362 far 16 93 18 - 3.9-6.0 HD3 PRO 112 - QD1 LEU 62 far 12 97 13 - 4.1-6.9 HA3 GLY 94 - QD1 LEU 362 lone 2 99 25 8 2.0-15.1 3309/2304=3, 2.9/2303=3 HD2 PRO 97 - QD1 LEU 362 far 2 76 3 - 2.5-13.4 HA GLU 113 - QD1 LEU 362 far 0 100 0 - 5.1-8.2 HD3 PRO 58 - QD1 LEU 62 far 0 83 0 - 5.4-7.9 HD2 PRO 97 - QD1 LEU 62 far 0 76 0 - 5.8-11.8 HA3 GLY 94 - QD1 LEU 62 far 0 99 0 - 6.1-12.0 HA VAL 104 - QD1 LEU 62 far 0 100 0 - 6.2-12.2 HD3 PRO 58 - QD1 LEU 362 far 0 83 0 - 6.2-9.9 HD3 PRO 112 - QD1 LEU 362 far 0 97 0 - 6.7-9.3 HA ARG 66 - QD1 LEU 362 far 0 100 0 - 7.3-11.6 HA ARG 66 - QD1 LEU 62 far 0 100 0 - 7.4-9.5 HA2 GLY 110 - QD1 LEU 62 far 0 73 0 - 8.3-11.4 HA VAL 104 - QD1 LEU 362 far 0 100 0 - 9.8-15.4 Violated in 0 structures by 0.00 A. Peak 8305 from fc12no.peaks (4.02, 0.48, 25.37 ppm; 3.78 A): 0 out of 6 assignments used, quality = 0.00: HA GLU 90 - QD1 LEU 362 far 7 92 8 - 3.6-14.3 HA GLU 90 - QD1 LEU 62 far 0 92 0 - 5.9-10.7 HB3 SER 111 - QD1 LEU 62 far 0 60 0 - 6.5-9.1 HA ILE 100 - QD1 LEU 362 far 0 96 0 - 6.6-15.2 HA ILE 100 - QD1 LEU 62 far 0 96 0 - 6.6-13.0 HB3 SER 111 - QD1 LEU 362 far 0 60 0 - 9.4-12.1 Violated in 20 structures by 3.62 A. Peak 8307 from fc12no.peaks (7.02, 0.48, 25.37 ppm; 4.05 A): 2 out of 6 assignments used, quality = 0.73: * QE PHE 92 + QD1 LEU 62 OK 62 63 100 99 1.6-3.3 1657/1619=52...(25) QE PHE 92 + QD1 LEU 362 OK 29 63 58 80 1.3-6.4 ~8215=51, 2.2/2301=11...(12) QD PHE 50 - QD1 LEU 62 poor 20 100 20 - 3.8-8.4 QD PHE 50 - QD1 LEU 362 lone 6 100 35 18 1.2-9.4 277/1596=9, 2309/2260=3...(5) HD2 HIS 51 - QD1 LEU 362 far 0 90 0 - 4.7-13.6 HD2 HIS 51 - QD1 LEU 62 far 0 90 0 - 5.5-13.0 Violated in 0 structures by 0.00 A. Peak 8308 from fc12no.peaks (8.47, 0.48, 25.37 ppm; 4.96 A increased from 3.96 A): 1 out of 6 assignments used, quality = 0.75: H GLN 59 + QD1 LEU 62 OK 75 83 90 100 3.6-5.7 2.9/2196=73, 840/1619=58...(21) H GLN 59 - QD1 LEU 362 far 14 83 18 - 4.0-8.5 H GLU 53 - QD1 LEU 62 far 12 78 15 - 4.6-11.2 H GLU 53 - QD1 LEU 362 far 4 78 5 - 5.1-11.3 H GLN 101 - QD1 LEU 362 far 0 65 0 - 6.2-15.1 H GLN 101 - QD1 LEU 62 far 0 65 0 - 7.2-12.8 Violated in 3 structures by 0.11 A. Peak 8309 from fc12no.peaks (8.86, 0.48, 25.37 ppm; 4.47 A): 0 out of 0 assignments used, quality = 0.00: Peak 8310 from fc12no.peaks (7.95, 0.48, 25.37 ppm; 4.36 A): 0 out of 5 assignments used, quality = 0.00: H ALA 115 - QD1 LEU 62 far 17 100 18 - 3.6-7.0 H VAL 104 - QD1 LEU 62 far 0 93 0 - 6.8-12.7 H ALA 115 - QD1 LEU 362 far 0 100 0 - 7.5-10.9 H GLY 121 - QD1 LEU 62 far 0 93 0 - 8.4-10.7 H VAL 104 - QD1 LEU 362 far 0 93 0 - 9.0-15.7 Violated in 20 structures by 1.95 A. Peak 8311 from fc12no.peaks (7.72, 0.48, 25.37 ppm; 4.95 A increased from 4.40 A): 1 out of 8 assignments used, quality = 1.00: H ALA 63 + QD1 LEU 62 OK 100 100 100 100 2.5-5.3 899/3.1=89, 905=82...(12) H HIS 51 - QD1 LEU 362 far 17 100 18 - 4.3-11.6 H ALA 63 - QD1 LEU 362 poor 13 100 23 58 1.8-8.4 904/2260=21, 905=13...(8) H HIS 51 - QD1 LEU 62 far 12 100 13 - 4.8-11.2 H GLU 90 - QD1 LEU 362 far 6 76 8 - 5.1-13.0 H GLU 90 - QD1 LEU 62 far 0 76 0 - 6.1-9.4 H THR 56 - QD1 LEU 62 far 0 99 0 - 7.4-11.6 H THR 56 - QD1 LEU 362 far 0 99 0 - 8.7-12.2 Violated in 3 structures by 0.04 A. Peak 8312 from fc12no.peaks (0.26, 0.74, 25.37 ppm; 2.72 A): 1 out of 3 assignments used, quality = 0.60: QD1 LEU 73 + QD1 LEU 84 OK 60 68 100 89 1.5-3.2 2.1/3067=36, 1918=23...(19) ?HB3 LEU 73 - QD1 LEU 84 poor 14 36 100 38 1.7-3.0 1635/1636=8, 1777/3067=7...(9) QD1 LEU 73 - QD1 LEU 384 far 0 68 0 - 8.9-16.0 Violated in 1 structures by 0.03 A. Peak 8313 from fc12no.peaks (1.80, 0.74, 25.37 ppm; 2.52 A): 2 out of 13 assignments used, quality = 0.95: HG LEU 84 + QD1 LEU 84 OK 90 90 100 100 2.1-2.1 2.1=100 QE MET 83 + QD1 LEU 84 OK 44 60 100 74 1.8-3.0 1636=23, 4.1/3004=19...(14) HG LEU 87 - QD1 LEU 84 far 0 99 0 - 3.3-5.5 HG LEU 86 - QD1 LEU 84 far 0 100 0 - 4.4-7.7 HB3 ARG 74 - QD1 LEU 84 far 0 100 0 - 5.8-6.4 QB ARG 48 - QD1 LEU 384 far 0 83 0 - 6.1-21.4 HG LEU 86 - QD1 LEU 384 far 0 100 0 - 7.0-21.9 HG3 PRO 112 - QD1 LEU 84 far 0 85 0 - 7.0-11.5 HB3 GLU 53 - QD1 LEU 384 far 0 96 0 - 7.3-24.5 HG3 PRO 112 - QD1 LEU 384 far 0 85 0 - 8.2-16.2 HG LEU 87 - QD1 LEU 384 far 0 99 0 - 8.4-17.3 QB ARG 48 - QD1 LEU 84 far 0 83 0 - 8.6-11.0 HB3 GLU 41 - QD1 LEU 384 far 0 99 0 - 9.5-27.8 Violated in 0 structures by 0.00 A. Peak 8314 from fc12no.peaks (2.55, 0.74, 25.37 ppm; 3.51 A): 0 out of 2 assignments used, quality = 0.00: HG2 PRO 112 - QD1 LEU 84 far 0 93 0 - 6.7-10.4 HG2 PRO 112 - QD1 LEU 384 far 0 93 0 - 9.2-16.9 Violated in 20 structures by 5.76 A. Peak 8315 from fc12no.peaks (3.18, 0.74, 25.37 ppm; 3.08 A): 2 out of 5 assignments used, quality = 0.99: HD3 PRO 75 + QD1 LEU 84 OK 97 100 100 97 2.2-3.6 2677/2.1=47, 1.8/3006=37...(13) HD3 ARG 70 + QD1 LEU 84 OK 70 93 83 91 2.2-5.2 3.0/2572=30, 3.2/2573=30...(10) QD ARG 74 - QD1 LEU 84 far 0 89 0 - 5.2-6.9 HD2 ARG 44 - QD1 LEU 384 far 0 100 0 - 5.9-23.2 HD2 ARG 44 - QD1 LEU 84 far 0 100 0 - 7.0-9.1 Violated in 1 structures by 0.00 A. Peak 8316 from fc12no.peaks (3.67, 0.74, 25.37 ppm; 3.11 A): 0 out of 1 assignment used, quality = 0.00: HA MET 83 - QD1 LEU 84 far 0 100 0 - 4.0-4.5 Violated in 20 structures by 1.19 A. Peak 8317 from fc12no.peaks (4.30, 0.74, 25.37 ppm; 3.34 A): 0 out of 5 assignments used, quality = 0.00: HB2 SER 111 - QD1 LEU 84 far 0 100 0 - 7.0-12.7 HA ALA 61 - QD1 LEU 384 far 0 96 0 - 8.2-18.3 HB THR 56 - QD1 LEU 384 far 0 93 0 - 9.3-22.5 HB2 SER 111 - QD1 LEU 384 far 0 100 0 - 9.6-19.4 HA3 GLY 110 - QD1 LEU 84 far 0 73 0 - 9.8-14.7 Violated in 20 structures by 7.16 A. Peak 8318 from fc12no.peaks (3.95, 0.74, 25.37 ppm; 3.51 A): 0 out of 5 assignments used, quality = 0.00: HA GLN 82 - QD1 LEU 84 far 0 100 0 - 5.7-6.6 HA GLN 91 - QD1 LEU 384 far 0 78 0 - 6.1-20.4 HA LEU 89 - QD1 LEU 84 far 0 96 0 - 8.4-9.8 HA LEU 89 - QD1 LEU 384 far 0 96 0 - 9.8-18.3 HA GLN 91 - QD1 LEU 84 far 0 78 0 - 9.9-11.1 Violated in 20 structures by 2.77 A. Peak 8319 from fc12no.peaks (7.23, 0.74, 25.37 ppm; 4.14 A): 0 out of 2 assignments used, quality = 0.00: QD PHE 47 - QD1 LEU 84 far 0 87 0 - 5.7-6.9 QD PHE 47 - QD1 LEU 384 far 0 87 0 - 7.1-17.9 Violated in 20 structures by 2.03 A. Peak 8320 from fc12no.peaks (7.54, 0.74, 25.37 ppm; 5.44 A increased from 4.35 A): 1 out of 3 assignments used, quality = 0.57: H LEU 87 + QD1 LEU 84 OK 57 60 100 95 4.6-5.4 4.6/3023=57...(6) H LEU 87 - QD1 LEU 384 far 0 60 0 - 7.8-18.3 H ARG 46 - QD1 LEU 384 far 0 100 0 - 9.6-25.5 Violated in 0 structures by 0.00 A. Peak 8321 from fc12no.peaks (7.96, 0.74, 25.37 ppm; 3.41 A): 2 out of 3 assignments used, quality = 0.99: H ARG 70 + QD1 LEU 84 OK 99 100 100 99 2.3-3.7 3.0/2996=56, 3.2/2573=38...(15) H LEU 73 + QD1 LEU 84 OK 44 60 85 87 3.1-4.9 4.3/2997=33, 4.3/3067=33...(10) H GLU 41 - QD1 LEU 84 far 0 100 0 - 9.9-11.8 Violated in 1 structures by 0.01 A. Peak 8322 from fc12no.peaks (8.29, 0.74, 25.37 ppm; 3.89 A): 0 out of 2 assignments used, quality = 0.00: H GLN 71 - QD1 LEU 84 far 10 81 13 - 4.1-5.8 H TYR 52 - QD1 LEU 384 far 0 98 0 - 9.5-23.6 Violated in 20 structures by 1.08 A. Peak 8323 from fc12no.peaks (8.60, 0.74, 25.37 ppm; 4.79 A increased from 4.04 A): 1 out of 3 assignments used, quality = 0.89: H CYS 69 + QD1 LEU 84 OK 89 95 100 94 4.0-5.0 984/3002=70, 194/8321=55...(6) H LEU 65 - QD1 LEU 84 far 0 65 0 - 7.8-8.6 H LEU 65 - QD1 LEU 384 far 0 65 0 - 9.1-16.9 Violated in 1 structures by 0.02 A. Peak 8324 from fc12no.peaks (3.92, 1.25, 18.25 ppm; 3.48 A): 1 out of 10 assignments used, quality = 1.00: HA ALA 116 + QB ALA 116 OK 100 100 100 100 2.1-2.1 2.1=100 HD2 PRO 98 - QB ALA 416 far 2 65 3 - 4.1-18.2 HA ALA 115 - QB ALA 116 far 0 96 0 - 4.9-5.0 HA LEU 89 - QB ALA 116 far 0 97 0 - 5.6-6.8 HA LEU 65 - QB ALA 416 far 0 99 0 - 7.2-12.9 HA LEU 89 - QB ALA 416 far 0 97 0 - 7.8-12.9 HA ALA 116 - QB ALA 416 far 0 100 0 - 8.0-10.6 HA LEU 65 - QB ALA 116 far 0 99 0 - 8.3-10.5 HA ALA 115 - QB ALA 416 far 0 96 0 - 9.2-14.2 QA GLY 106 - QB ALA 416 far 0 65 0 - 10.0-19.2 Violated in 0 structures by 0.00 A. Peak 8325 from fc12no.peaks (7.71, 1.53, 59.72 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 8326 from fc12no.peaks (1.45, 1.53, 59.72 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 8327 from fc12no.peaks (4.21, 1.53, 59.72 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 8330 from fc12no.peaks (0.93, 6.55, 76.54 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 8331 from fc12no.peaks (1.85, 6.55, 76.54 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 8332 from fc12no.peaks (2.22, 6.55, 76.54 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 8333 from fc12no.peaks (3.81, 6.55, 76.54 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 8334 from fc12no.peaks (4.02, 6.55, 76.54 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 8335 from fc12no.peaks (6.53, 6.55, 76.54 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 8336 from fc12no.peaks (6.81, 6.55, 76.54 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 8337 from fc12no.peaks (6.92, 6.55, 76.54 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 8338 from fc12no.peaks (2.29, 6.83, 91.10 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 8341 from fc12no.peaks (1.57, 6.83, 91.10 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 8342 from fc12no.peaks (1.84, 6.83, 91.10 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 8343 from fc12no.peaks (3.79, 6.83, 91.10 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 8344 from fc12no.peaks (4.05, 6.83, 91.10 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 8345 from fc12no.peaks (6.89, 6.83, 91.10 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 8346 from fc12no.peaks (6.52, 6.83, 91.10 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Average quality of peak assignments : 0.833 Average number of used assignments : 1.127 Average rank of reference assignment: 1.009 Peaks with increased upper limit : 1198 Peaks with decreased upper limit : 0 Protons used in less than 30% of expected peaks: Peak observation distance: 3.62 A Atom Residue Shift Peaks Used Expect HG2 PRO 98 2.187 16 2 8 H GLY 128 7.940 22 0 3 QA GLY 128 3.838 44 0 1 HA ASP 337 4.934 0 0 3 HB2 ASP 337 2.792 0 0 4 HB3 ASP 337 2.639 0 0 4 HA PRO 338 4.521 0 0 5 HB2 PRO 338 2.267 1 0 5 HB3 PRO 338 2.079 5 0 5 QG PRO 338 2.045 5 0 6 QD PRO 338 3.927 0 0 8 H GLY 339 8.578 0 0 7 HA2 GLY 339 4.062 1 0 7 HA3 GLY 339 4.211 0 0 7 HA PRO 340 4.693 1 0 9 QB PRO 340 2.736 2 0 12 HG2 PRO 340 2.267 0 0 5 HG3 PRO 340 2.110 1 0 5 HD2 PRO 340 3.845 2 0 8 HD3 PRO 340 3.697 1 0 8 H GLU 341 7.963 3 0 14 HA GLU 341 4.466 1 0 10 HB2 GLU 341 2.051 2 0 5 HB3 GLU 341 1.796 3 0 5 HG2 GLU 341 2.316 0 0 7 HG3 GLU 341 2.194 0 0 7 H ALA 342 7.875 1 0 7 HA ALA 342 4.059 4 0 5 QB ALA 342 1.443 3 0 7 H ALA 343 7.858 1 0 7 HA ALA 343 4.047 7 0 6 QB ALA 343 1.609 6 0 12 H ARG 344 8.426 12 0 12 HA ARG 344 2.733 6 0 10 HB2 ARG 344 1.502 2 0 10 HB3 ARG 344 0.295 3 0 10 HG2 ARG 344 0.604 1 0 13 HG3 ARG 344 -0.750 4 0 13 HD2 ARG 344 3.183 7 0 8 HD3 ARG 344 2.608 5 0 8 HE ARG 344 8.632 7 0 7 H LEU 345 8.111 6 0 11 HA LEU 345 3.763 14 0 8 HB2 LEU 345 1.756 7 0 7 HB3 LEU 345 1.390 6 0 7 HG LEU 345 1.615 11 0 6 QD1 LEU 345 0.818 16 0 7 QD2 LEU 345 0.728 16 0 7 H ARG 346 7.543 10 0 10 HA ARG 346 3.980 12 0 8 QB ARG 346 1.924 6 0 8 QG ARG 346 1.647 4 0 4 QD ARG 346 3.254 9 0 5 H PHE 347 7.650 9 0 7 HA PHE 347 4.429 2 0 10 HB2 PHE 347 3.273 1 0 11 HB3 PHE 347 3.035 8 0 11 QD PHE 347 7.244 17 0 19 QE PHE 347 7.368 18 0 20 HZ PHE 347 7.180 14 0 16 H ARG 348 8.370 9 0 10 HA ARG 348 3.834 6 0 7 QB ARG 348 1.783 5 0 6 QG ARG 348 1.618 4 0 7 QD ARG 348 2.841 7 0 6 HE ARG 348 9.927 5 0 3 H CYS 349 8.028 8 0 8 HA CYS 349 4.529 1 0 4 HB2 CYS 349 3.081 3 0 4 HB3 CYS 349 2.883 3 0 4 H PHE 350 6.894 12 0 6 HA PHE 350 4.141 13 0 5 HB2 PHE 350 3.259 9 0 8 HB3 PHE 350 2.614 11 0 8 QD PHE 350 7.023 18 1 15 QE PHE 350 7.291 20 2 13 H HIS 351 7.725 10 0 6 HA HIS 351 4.724 2 0 6 HB2 HIS 351 2.961 10 1 4 HB3 HIS 351 2.874 11 0 4 HD2 HIS 351 7.036 4 0 5 HE1 HIS 351 8.158 8 0 1 H TYR 352 8.296 12 1 5 HA TYR 352 4.101 23 0 7 QB TYR 352 2.784 9 1 7 QE TYR 352 6.541 25 4 15 H GLU 353 8.449 8 0 7 HA GLU 353 4.233 13 0 6 HB2 GLU 353 1.973 11 0 8 HB3 GLU 353 1.791 14 0 8 QG GLU 353 2.152 16 0 10 H GLU 354 8.438 22 0 5 HA GLU 354 3.831 8 0 6 QB GLU 354 2.017 4 0 4 QG GLU 354 2.264 13 0 4 H ALA 355 8.401 9 0 9 HA ALA 355 4.279 8 0 3 QB ALA 355 1.433 11 0 5 H THR 356 7.716 8 0 9 HA THR 356 4.253 10 0 4 HB THR 356 4.290 10 0 3 QG2 THR 356 1.283 15 0 12 H GLY 357 7.616 14 0 6 HA2 GLY 357 4.208 3 0 4 HA3 GLY 357 4.423 3 0 4 HA PRO 358 4.609 5 0 8 HB2 PRO 358 2.393 18 0 17 HB3 PRO 358 2.074 18 0 17 HG2 PRO 358 2.261 10 1 15 HG3 PRO 358 2.195 6 0 15 HD2 PRO 358 4.091 11 1 18 HD3 PRO 358 3.815 13 2 18 H GLN 359 8.491 18 0 15 HA GLN 359 3.955 15 1 14 QB GLN 359 2.109 7 0 9 HG2 GLN 359 2.502 8 1 7 HG3 GLN 359 2.449 8 1 7 HE21 GLN 359 7.618 14 2 14 HE22 GLN 359 6.913 10 1 14 H GLU 360 8.578 11 0 8 HA GLU 360 4.223 14 0 9 HB2 GLU 360 2.125 22 0 9 HB3 GLU 360 2.004 9 0 9 HG2 GLU 360 2.406 7 0 10 HG3 GLU 360 2.354 11 0 10 H ALA 361 7.789 12 0 9 HA ALA 361 4.316 20 0 8 QB ALA 361 1.893 28 1 15 H LEU 362 8.120 21 0 12 HA LEU 362 3.781 17 0 15 HB2 LEU 362 1.753 14 1 17 HB3 LEU 362 1.314 8 1 17 HG LEU 362 1.393 12 2 13 QD2 LEU 362 0.286 34 6 26 H ALA 363 7.728 14 0 8 HA ALA 363 4.101 4 0 4 QB ALA 363 1.549 12 0 7 H GLN 364 8.129 9 0 9 HA GLN 364 4.120 14 0 10 HB2 GLN 364 2.283 9 0 9 HB3 GLN 364 2.140 27 0 9 HG2 GLN 364 2.726 12 0 9 HG3 GLN 364 2.482 11 0 9 HE21 GLN 364 7.652 13 0 8 HE22 GLN 364 6.870 13 0 8 H LEU 365 8.628 16 0 12 HA LEU 365 3.917 10 0 12 HB2 LEU 365 1.946 11 0 14 HB3 LEU 365 1.349 11 0 14 HG LEU 365 0.976 10 0 10 QD1 LEU 365 0.752 23 0 34 QD2 LEU 365 0.598 24 0 34 H ARG 366 8.675 14 0 10 HA ARG 366 3.800 26 0 12 QB ARG 366 1.861 10 0 11 QG ARG 366 1.591 10 0 9 HD2 ARG 366 3.089 19 0 4 HD3 ARG 366 3.038 20 0 4 H GLU 367 7.387 13 0 10 HA GLU 367 4.212 12 0 8 QB GLU 367 2.121 22 0 7 HG2 GLU 367 2.374 12 0 11 HG3 GLU 367 2.254 9 0 11 H LEU 368 8.514 23 0 14 HA LEU 368 4.067 3 0 14 HB2 LEU 368 2.162 6 0 11 HB3 LEU 368 1.515 5 0 11 HG LEU 368 2.039 9 0 9 QD1 LEU 368 1.047 18 0 20 QD2 LEU 368 0.967 15 0 20 H CYS 369 8.588 4 0 12 HA CYS 369 3.116 2 0 12 HB2 CYS 369 2.601 8 0 14 HB3 CYS 369 2.508 9 0 14 H ARG 370 7.962 4 0 14 HA ARG 370 3.616 3 0 16 QB ARG 370 1.978 10 0 11 HG2 ARG 370 1.745 9 0 11 HG3 ARG 370 1.528 6 0 11 HD2 ARG 370 3.228 9 0 7 HD3 ARG 370 3.164 9 0 7 H GLN 371 8.308 7 0 8 HA GLN 371 3.978 4 0 6 QB GLN 371 2.140 3 0 6 HG2 GLN 371 2.706 4 0 8 HG3 GLN 371 2.449 5 0 8 HE21 GLN 371 7.863 4 0 8 HE22 GLN 371 6.725 5 0 8 H TRP 372 7.345 4 0 13 HA TRP 372 4.888 0 0 7 HB2 TRP 372 3.321 1 0 15 HB3 TRP 372 2.763 1 0 15 HD1 TRP 372 7.177 3 0 8 HE3 TRP 372 7.113 3 0 11 HE1 TRP 372 10.324 3 0 6 HZ3 TRP 372 7.099 3 0 12 HZ2 TRP 372 7.364 7 0 8 HH2 TRP 372 7.397 9 0 9 H LEU 373 7.992 2 0 13 HA LEU 373 3.235 0 0 9 HB2 LEU 373 1.257 3 0 14 HB3 LEU 373 0.972 14 0 14 HG LEU 373 0.790 1 0 10 QD1 LEU 373 0.281 14 0 33 QD2 LEU 373 -0.640 12 0 33 H ARG 374 8.350 5 0 16 HA ARG 374 4.132 3 0 11 HB2 ARG 374 1.921 0 0 11 HB3 ARG 374 1.798 3 0 11 QG ARG 374 1.586 7 0 6 QD ARG 374 3.195 2 0 3 HA PRO 375 4.349 7 0 8 QB PRO 375 2.088 4 0 16 QG PRO 375 1.986 10 0 11 HD2 PRO 375 3.999 7 0 13 HD3 PRO 375 3.178 8 0 13 H GLU 376 9.829 6 0 14 HA GLU 376 4.193 2 0 3 QB GLU 376 1.990 2 0 6 HG2 GLU 376 2.387 2 0 8 HG3 GLU 376 2.284 2 0 8 H VAL 377 7.781 3 0 11 HA VAL 377 4.425 3 0 5 HB VAL 377 2.191 0 0 7 QG1 VAL 377 0.901 1 0 15 QG2 VAL 377 0.884 3 0 15 H ARG 378 8.027 3 0 12 HA ARG 378 4.631 0 0 6 HB2 ARG 378 1.703 0 0 13 HB3 ARG 378 1.528 1 0 13 HG2 ARG 378 1.769 1 0 10 HG3 ARG 378 1.479 1 0 10 HD2 ARG 378 3.063 2 0 7 HD3 ARG 378 2.772 1 0 7 H SER 379 8.542 12 0 9 HA SER 379 4.445 1 0 7 HB2 SER 379 4.445 1 0 10 HB3 SER 379 3.996 4 0 10 H LYS 380 9.093 10 0 13 HA LYS 380 3.790 11 0 12 HB2 LYS 380 1.873 10 0 10 HB3 LYS 380 1.498 10 0 10 HG2 LYS 380 1.622 4 0 11 HG3 LYS 380 1.168 7 0 11 QD LYS 380 1.742 9 0 9 HE2 LYS 380 3.081 11 0 8 HE3 LYS 380 2.984 10 0 8 H GLU 381 8.707 15 0 17 HA GLU 381 3.833 8 0 9 HB2 GLU 381 2.013 17 0 5 HB3 GLU 381 1.939 15 0 5 HG2 GLU 381 2.417 9 0 8 HG3 GLU 381 2.220 4 0 8 H GLN 382 7.849 14 0 10 HA GLN 382 3.952 18 0 7 QB GLN 382 1.998 2 0 7 QG GLN 382 2.445 13 0 7 H MET 383 8.241 14 0 11 HA MET 383 3.662 6 0 12 HB2 MET 383 2.220 7 0 12 HB3 MET 383 1.664 6 0 12 HG2 MET 383 2.595 6 0 14 HG3 MET 383 2.149 2 0 14 QE MET 383 1.774 18 0 24 H LEU 384 8.048 7 0 11 HA LEU 384 3.763 7 0 14 QB LEU 384 1.756 18 0 14 HG LEU 384 1.819 5 0 9 QD1 LEU 384 0.738 25 0 38 H GLU 385 7.872 14 0 11 HA GLU 385 4.073 5 0 10 QB GLU 385 2.122 5 0 11 HG2 GLU 385 2.390 8 0 8 HG3 GLU 385 2.259 4 0 8 H LEU 386 7.190 15 0 14 HA LEU 386 4.190 14 0 9 HB2 LEU 386 1.765 6 0 12 HB3 LEU 386 1.338 5 0 12 HG LEU 386 1.806 8 0 6 QD1 LEU 386 0.667 13 0 14 QD2 LEU 386 0.888 16 0 14 H LEU 387 7.569 10 0 15 HA LEU 387 4.495 5 0 8 HB2 LEU 387 2.327 6 0 11 HB3 LEU 387 1.690 2 0 11 HG LEU 387 1.809 4 0 15 QD1 LEU 387 0.738 14 0 31 QD2 LEU 387 0.999 14 0 31 H VAL 388 8.961 15 0 15 HA VAL 388 3.716 11 0 13 HB VAL 388 2.323 7 0 9 QG1 VAL 388 0.905 35 2 42 QG2 VAL 388 1.112 21 0 42 H LEU 389 8.509 24 0 14 HA LEU 389 3.935 15 0 17 HB2 LEU 389 2.266 8 0 12 HB3 LEU 389 1.333 8 0 12 HG LEU 389 1.732 7 0 6 QD1 LEU 389 0.814 16 0 20 QD2 LEU 389 0.736 16 0 20 H GLU 390 7.747 15 0 8 HA GLU 390 4.037 3 0 4 QB GLU 390 2.471 6 0 5 QG GLU 390 2.139 2 0 3 H GLN 391 7.918 12 0 7 HA GLN 391 3.969 10 0 5 QB GLN 391 1.685 4 0 12 HG2 GLN 391 1.838 8 0 9 HG3 GLN 391 1.279 8 0 9 HE21 GLN 391 6.673 7 0 9 HE22 GLN 391 6.443 4 0 9 H PHE 392 9.154 17 1 13 HA PHE 392 3.992 11 1 13 HB2 PHE 392 3.102 6 0 14 HB3 PHE 392 3.051 13 1 14 QD PHE 392 6.917 19 3 23 QE PHE 392 7.048 25 2 21 HZ PHE 392 6.891 15 1 11 H LEU 393 8.134 14 1 11 HA LEU 393 3.752 12 0 14 HB2 LEU 393 1.930 8 0 7 HB3 LEU 393 1.369 7 0 7 HG LEU 393 1.996 8 0 5 QD1 LEU 393 0.933 13 0 19 QD2 LEU 393 0.796 15 0 19 H GLY 394 7.775 15 0 7 HA2 GLY 394 3.757 4 0 5 HA3 GLY 394 3.788 4 0 5 H ALA 395 7.614 12 0 7 HA ALA 395 4.497 1 0 3 QB ALA 395 1.612 32 2 12 H LEU 396 6.934 13 0 8 HA LEU 396 4.066 15 1 8 HB2 LEU 396 1.544 8 2 14 HB3 LEU 396 0.918 11 2 14 HG LEU 396 1.874 8 2 9 QD1 LEU 396 0.540 20 1 32 QD2 LEU 396 -0.073 26 4 32 HA PRO 397 4.765 6 0 4 HB2 PRO 397 2.582 11 0 12 HB3 PRO 397 2.034 4 0 12 HG2 PRO 397 2.284 11 0 13 HG3 PRO 397 2.099 8 0 13 HD2 PRO 397 3.818 10 1 15 HD3 PRO 397 3.236 14 0 15 HA PRO 398 4.161 11 0 7 HB2 PRO 398 2.399 4 0 7 HB3 PRO 398 1.988 7 0 7 HG2 PRO 398 2.187 6 0 9 HG3 PRO 398 2.101 14 0 9 HD2 PRO 398 3.897 2 0 9 HD3 PRO 398 3.835 11 0 9 H GLU 399 9.547 7 0 13 HA GLU 399 4.151 6 0 5 QB GLU 399 2.045 9 0 6 QG GLU 399 2.338 11 0 8 H ILE 400 7.361 18 0 14 HA ILE 400 4.010 6 0 13 HB ILE 400 1.815 10 0 13 QG2 ILE 400 0.898 15 0 23 HG12 ILE 400 1.577 8 0 11 HG13 ILE 400 1.165 8 0 11 QD1 ILE 400 0.878 21 0 15 H GLN 401 8.498 21 0 12 HA GLN 401 3.561 11 0 13 HB2 GLN 401 2.056 12 0 9 HB3 GLN 401 1.950 12 0 9 HG2 GLN 401 2.374 12 0 17 HG3 GLN 401 2.052 10 0 17 HE21 GLN 401 7.621 12 0 8 HE22 GLN 401 6.714 12 0 8 H ALA 402 8.082 7 0 8 HA ALA 402 4.132 4 0 5 QB ALA 402 1.446 6 0 5 H ARG 403 7.356 10 0 11 HA ARG 403 4.182 3 0 7 HB2 ARG 403 1.995 2 0 11 HB3 ARG 403 1.916 1 0 11 HG2 ARG 403 1.833 5 0 11 HG3 ARG 403 1.744 3 0 11 QD ARG 403 3.244 5 0 10 H VAL 404 7.966 7 0 9 HA VAL 404 3.797 4 0 13 HB VAL 404 1.965 6 0 9 QQG VAL 404 0.870 16 0 39 H GLN 405 8.577 7 0 9 HA GLN 405 3.973 2 0 7 QB GLN 405 2.094 4 0 9 QG GLN 405 2.400 7 0 7 HE21 GLN 405 7.257 7 0 12 HE22 GLN 405 6.696 6 0 12 H GLY 406 8.067 3 0 5 QA GLY 406 3.951 1 0 4 H GLN 407 7.462 2 0 13 HA GLN 407 4.327 2 0 4 QB GLN 407 2.299 1 0 16 QG GLN 407 2.438 0 0 10 HE21 GLN 407 7.486 1 0 9 HE22 GLN 407 6.899 1 0 9 H ARG 408 8.017 3 0 10 HA ARG 408 4.315 4 0 8 HB2 ARG 408 1.764 0 0 6 HB3 ARG 408 1.710 0 0 6 QG ARG 408 1.528 2 0 6 HD2 ARG 408 3.271 0 0 5 HD3 ARG 408 3.145 0 0 5 HA PRO 409 4.462 2 0 4 HB2 PRO 409 1.990 7 0 17 HB3 PRO 409 1.886 3 0 17 HG2 PRO 409 2.105 4 0 12 HG3 PRO 409 1.749 3 0 12 HD2 PRO 409 3.661 2 0 13 HD3 PRO 409 3.599 3 0 13 H GLY 410 8.920 10 0 10 HA2 GLY 410 3.819 3 0 5 HA3 GLY 410 4.280 3 0 5 H SER 411 7.454 13 0 16 HA SER 411 5.020 5 0 11 HB2 SER 411 4.309 7 0 9 HB3 SER 411 3.993 7 0 9 HA PRO 412 3.979 16 0 11 HB2 PRO 412 2.097 15 0 20 HB3 PRO 412 1.908 9 0 20 HG2 PRO 412 2.536 15 0 16 HG3 PRO 412 1.822 13 0 16 HD2 PRO 412 4.133 11 0 17 HD3 PRO 412 3.806 12 0 17 H GLU 413 8.930 18 0 17 HA GLU 413 3.798 28 0 7 HB2 GLU 413 2.016 16 0 8 HB3 GLU 413 1.918 15 0 8 HG2 GLU 413 2.465 12 0 9 HG3 GLU 413 2.224 10 0 9 H GLU 414 7.829 8 0 11 HA GLU 414 4.087 14 0 6 QB GLU 414 2.113 9 0 11 HG2 GLU 414 2.390 5 0 12 HG3 GLU 414 2.270 11 0 12 H ALA 415 7.947 13 0 11 HA ALA 415 3.936 14 0 12 QB ALA 415 1.405 15 0 21 H ALA 416 8.507 24 0 7 HA ALA 416 3.924 16 0 15 QB ALA 416 1.247 24 0 25 H ALA 417 7.760 16 0 7 HA ALA 417 4.241 12 0 7 QB ALA 417 1.522 12 0 6 H LEU 418 7.833 13 0 12 HA LEU 418 4.192 5 0 8 HB2 LEU 418 2.120 2 0 13 HB3 LEU 418 1.466 2 0 13 HG LEU 418 1.934 5 0 10 QD1 LEU 418 0.930 11 0 24 QD2 LEU 418 0.913 10 0 24 H VAL 419 7.903 12 0 12 HA VAL 419 3.487 8 0 13 HB VAL 419 2.270 5 0 10 QG1 VAL 419 1.094 15 0 30 QG2 VAL 419 0.982 21 0 30 H ASP 420 8.391 7 0 10 HA ASP 420 4.562 2 0 11 HB2 ASP 420 2.804 9 0 11 HB3 ASP 420 2.719 8 0 11 H GLY 421 7.966 10 0 7 QA GLY 421 3.976 9 0 2 H LEU 422 7.645 8 0 10 HA LEU 422 4.310 5 0 7 HB2 LEU 422 1.848 6 0 11 HB3 LEU 422 1.569 3 0 11 HG LEU 422 1.934 8 0 8 QD1 LEU 422 0.867 8 0 18 QD2 LEU 422 0.866 12 0 18 H ARG 423 7.804 9 0 10 HA ARG 423 4.326 5 0 6 QB ARG 423 1.973 5 0 5 HG2 ARG 423 1.822 12 0 8 HG3 ARG 423 1.753 12 0 8 QD ARG 423 3.322 11 0 9 H ARG 424 8.002 4 0 7 HA ARG 424 4.366 5 0 5 HB2 ARG 424 1.897 3 0 5 HB3 ARG 424 1.799 1 0 5 QG ARG 424 1.680 3 0 6 QD ARG 424 3.221 4 0 3 H GLU 425 8.249 4 0 6 HA GLU 425 4.588 1 0 6 HB2 GLU 425 2.058 5 0 4 HB3 GLU 425 1.935 5 0 4 QG GLU 425 2.304 7 0 5 HA PRO 426 4.437 2 0 4 HB2 PRO 426 2.312 1 0 6 HB3 PRO 426 1.981 3 0 6 QG PRO 426 2.067 2 0 6 HD2 PRO 426 3.822 5 0 6 HD3 PRO 426 3.732 1 0 6 H GLY 427 8.491 0 0 6 QA GLY 427 3.967 0 0 2 H GLY 428 7.940 0 0 3 QA GLY 428 3.838 0 0 1 Peaks: selected : 5288 in n15no.peaks : 1293 in c13no.peaks : 3513 in c13ar.peaks : 281 in fc12no.peaks : 201 assigned : 4803 unassigned : 485 in n15no.peaks : 123 in c13no.peaks : 232 in c13ar.peaks : 50 in fc12no.peaks : 80 with diagonal assignment : 501 Cross peaks: with off-diagonal assignment : 4302 with unique assignment : 3381 with short-range assignment |i-j|<=1: 2851 with medium-range assignment 1<|i-j|<5 : 709 with long-range assignment |i-j|>=5: 742 Comparison with reference assignment: Cross peaks with reference assignment : 635 with identical reference assignment : 509 with compatible reference assignment : 634 with incompatible reference assignment : 1 with additional reference assignment : 1 with additional assignment : 3667