Peak 2 from n15no.peaks (10.32, 10.32, 129.30 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE1 TRP 72 + HE1 TRP 72 OK 100 100 - 100 Peak 3 from n15no.peaks (7.72, 7.72, 126.92 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H HIS 51 + H HIS 51 OK 100 100 - 100 Peak 4 from n15no.peaks (8.30, 8.30, 125.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H TYR 52 + H TYR 52 OK 100 100 - 100 Peak 5 from n15no.peaks (8.43, 8.43, 123.79 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H ARG 44 + H ARG 44 OK 100 100 - 100 H GLU 54 + H GLU 54 OK 75 75 - 100 Peak 6 from n15no.peaks (8.96, 8.96, 123.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H VAL 88 + H VAL 88 OK 100 100 - 100 Peak 7 from n15no.peaks (8.25, 8.25, 123.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 125 + H GLU 125 OK 100 100 - 100 Peak 8 from n15no.peaks (6.89, 6.89, 122.73 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H PHE 50 + H PHE 50 OK 100 100 - 100 Peak 9 from n15no.peaks (8.03, 8.03, 122.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 78 + H ARG 78 OK 100 100 - 100 Peak 10 from n15no.peaks (8.58, 8.58, 122.04 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 60 + H GLU 60 OK 100 100 - 100 Peak 12 from n15no.peaks (7.95, 7.95, 121.30 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 115 + H ALA 115 OK 100 100 - 100 Peak 13 from n15no.peaks (7.79, 7.79, 121.29 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 61 + H ALA 61 OK 100 100 - 100 Peak 14 from n15no.peaks (7.73, 7.73, 121.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 63 + H ALA 63 OK 100 100 - 100 Peak 15 from n15no.peaks (7.88, 7.88, 121.03 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 42 + H ALA 42 OK 100 100 - 100 Peak 16 from n15no.peaks (8.00, 8.00, 120.99 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 124 + H ARG 124 OK 100 100 - 100 Peak 18 from n15no.peaks (7.83, 7.83, 120.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 114 + H GLU 114 OK 100 100 - 100 Peak 19 from n15no.peaks (7.64, 7.64, 120.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 122 + H LEU 122 OK 100 100 - 100 Peak 20 from n15no.peaks (8.59, 8.59, 120.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H CYS 69 + H CYS 69 OK 100 100 - 100 Peak 21 from n15no.peaks (8.63, 8.63, 120.45 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 65 + H LEU 65 OK 100 100 - 100 Peak 22 from n15no.peaks (7.86, 7.86, 120.30 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 43 + H ALA 43 OK 100 100 - 100 Peak 23 from n15no.peaks (9.15, 9.15, 120.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H PHE 92 + H PHE 92 OK 100 100 - 100 Peak 24 from n15no.peaks (8.39, 8.39, 120.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ASP 120 + H ASP 120 OK 100 100 - 100 Peak 25 from n15no.peaks (7.76, 7.76, 120.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 117 + H ALA 117 OK 100 100 - 100 Peak 26 from n15no.peaks (8.40, 8.40, 119.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 55 + H ALA 55 OK 100 100 - 100 Peak 27 from n15no.peaks (7.39, 7.39, 119.79 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 67 + H GLU 67 OK 100 100 - 100 Peak 28 from n15no.peaks (8.51, 8.51, 119.75 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H ALA 116 + H ALA 116 OK 100 100 - 100 H LEU 68 + H LEU 68 OK 70 70 - 100 Peak 29 from n15no.peaks (7.80, 7.80, 119.44 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H ARG 123 + H ARG 123 OK 100 100 - 100 H LEU 118 + H LEU 118 OK 22 22 - 100 Peak 30 from n15no.peaks (7.90, 7.90, 119.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H VAL 119 + H VAL 119 OK 100 100 - 100 Peak 31 from n15no.peaks (8.68, 8.68, 119.18 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 66 + H ARG 66 OK 100 100 - 100 Peak 32 from n15no.peaks (6.93, 6.93, 119.17 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 96 + H LEU 96 OK 100 100 - 100 Peak 33 from n15no.peaks (9.83, 9.83, 119.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 76 + H GLU 76 OK 100 100 - 100 Peak 34 from n15no.peaks (7.92, 7.92, 119.05 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 91 + H GLN 91 OK 100 100 - 100 Peak 35 from n15no.peaks (8.24, 8.24, 119.02 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H MET 83 + H MET 83 OK 100 100 - 100 Peak 36 from n15no.peaks (8.58, 8.58, 118.94 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 105 + H GLN 105 OK 100 100 - 100 Peak 37 from n15no.peaks (8.31, 8.31, 118.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 71 + H GLN 71 OK 100 100 - 100 Peak 38 from n15no.peaks (8.05, 8.05, 118.79 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 84 + H LEU 84 OK 100 100 - 100 Peak 39 from n15no.peaks (7.19, 7.19, 118.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 86 + H LEU 86 OK 100 100 - 100 Peak 40 from n15no.peaks (7.96, 7.96, 118.73 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 70 + H ARG 70 OK 100 100 - 100 Peak 41 from n15no.peaks (7.85, 7.85, 118.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 82 + H GLN 82 OK 100 100 - 100 Peak 42 from n15no.peaks (8.08, 8.08, 118.45 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 102 + H ALA 102 OK 100 100 - 100 Peak 43 from n15no.peaks (7.65, 7.65, 118.26 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H PHE 47 + H PHE 47 OK 100 100 - 100 Peak 44 from n15no.peaks (7.46, 7.46, 118.05 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 107 + H GLN 107 OK 100 100 - 100 Peak 45 from n15no.peaks (7.54, 7.54, 118.02 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 46 + H ARG 46 OK 100 100 - 100 Peak 46 from n15no.peaks (8.49, 8.49, 118.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 59 + H GLN 59 OK 100 100 - 100 Peak 47 from n15no.peaks (7.97, 7.97, 117.89 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H VAL 104 + H VAL 104 OK 100 100 - 100 H GLU 41 + H GLU 41 OK 85 85 - 100 Peak 48 from n15no.peaks (8.11, 8.11, 117.62 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 45 + H LEU 45 OK 100 100 - 100 Peak 49 from n15no.peaks (7.87, 7.87, 117.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 85 + H GLU 85 OK 100 100 - 100 Peak 50 from n15no.peaks (9.55, 9.55, 117.56 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 99 + H GLU 99 OK 100 100 - 100 Peak 51 from n15no.peaks (8.93, 8.93, 117.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 113 + H GLU 113 OK 100 100 - 100 Peak 52 from n15no.peaks (7.36, 7.36, 117.12 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * H ARG 103 + H ARG 103 OK 100 100 - 100 H ILE 100 + H ILE 100 OK 98 98 - 100 H TRP 72 + H TRP 72 OK 89 89 - 100 Peak 53 from n15no.peaks (8.71, 8.71, 116.92 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 81 + H GLU 81 OK 100 100 - 100 Peak 54 from n15no.peaks (8.12, 8.12, 116.72 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 62 + H LEU 62 OK 100 100 - 100 Peak 55 from n15no.peaks (7.75, 7.75, 116.53 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 90 + H GLU 90 OK 100 100 - 100 Peak 56 from n15no.peaks (8.02, 8.02, 116.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 108 + H ARG 108 OK 100 100 - 100 Peak 57 from n15no.peaks (7.95, 7.94, 115.44 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * H GLY 128 + H GLY 128 OK 99 99 - 100 Peak 58 from n15no.peaks (8.54, 8.54, 115.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H SER 79 + H SER 79 OK 100 100 - 100 Peak 59 from n15no.peaks (8.03, 8.03, 115.23 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H CYS 49 + H CYS 49 OK 100 100 - 100 Peak 60 from n15no.peaks (8.13, 8.13, 115.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 93 + H LEU 93 OK 100 100 - 100 Peak 61 from n15no.peaks (7.99, 7.99, 115.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 73 + H LEU 73 OK 100 100 - 100 Peak 62 from n15no.peaks (7.78, 7.78, 114.15 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H VAL 77 + H VAL 77 OK 100 100 - 100 Peak 63 from n15no.peaks (8.35, 8.35, 112.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 74 + H ARG 74 OK 100 100 - 100 Peak 64 from n15no.peaks (7.62, 7.62, 112.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 101 + HE21 GLN 101 OK 100 100 - 100 Peak 65 from n15no.peaks (6.71, 6.71, 112.45 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 101 + HE22 GLN 101 OK 100 100 - 100 Peak 66 from n15no.peaks (7.49, 7.49, 112.33 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 107 + HE21 GLN 107 OK 100 100 - 100 Peak 67 from n15no.peaks (6.90, 6.90, 112.33 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 107 + HE22 GLN 107 OK 100 100 - 100 Peak 68 from n15no.peaks (8.37, 8.37, 112.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 48 + H ARG 48 OK 100 100 - 100 Peak 69 from n15no.peaks (7.62, 7.62, 111.94 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 59 + HE21 GLN 59 OK 100 100 - 100 Peak 70 from n15no.peaks (6.91, 6.91, 111.94 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 59 + HE22 GLN 59 OK 100 100 - 100 Peak 71 from n15no.peaks (7.86, 7.86, 111.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 71 + HE21 GLN 71 OK 100 100 - 100 Peak 72 from n15no.peaks (6.72, 6.72, 111.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 71 + HE22 GLN 71 OK 100 100 - 100 Peak 73 from n15no.peaks (7.45, 7.45, 111.47 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H SER 111 + H SER 111 OK 100 100 - 100 Peak 74 from n15no.peaks (7.65, 7.65, 110.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 64 + HE21 GLN 64 OK 100 100 - 100 Peak 75 from n15no.peaks (6.87, 6.87, 110.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 64 + HE22 GLN 64 OK 100 100 - 100 Peak 76 from n15no.peaks (7.26, 7.26, 110.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 105 + HE21 GLN 105 OK 100 100 - 100 Peak 77 from n15no.peaks (6.70, 6.70, 110.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 105 + HE22 GLN 105 OK 100 100 - 100 Peak 78 from n15no.peaks (7.72, 7.72, 110.06 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H THR 56 + H THR 56 OK 100 100 - 100 Peak 79 from n15no.peaks (8.49, 8.49, 109.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 127 + H GLY 127 OK 100 100 - 100 Peak 80 from n15no.peaks (8.58, 8.58, 109.53 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 39 + H GLY 39 OK 100 100 - 100 Peak 81 from n15no.peaks (7.62, 7.62, 108.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 57 + H GLY 57 OK 100 100 - 100 Peak 82 from n15no.peaks (8.92, 8.92, 107.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 110 + H GLY 110 OK 100 100 - 100 Peak 83 from n15no.peaks (7.97, 7.97, 105.36 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 121 + H GLY 121 OK 100 100 - 100 Peak 84 from n15no.peaks (7.78, 7.78, 104.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 94 + H GLY 94 OK 100 100 - 100 Peak 85 from n15no.peaks (9.09, 9.09, 119.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LYS 80 + H LYS 80 OK 100 100 - 100 Peak 87 from n15no.peaks (8.45, 8.45, 126.41 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 53 + H GLU 53 OK 100 100 - 100 Peak 89 from n15no.peaks (6.67, 6.67, 114.91 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 91 + HE21 GLN 91 OK 100 100 - 100 Peak 90 from n15no.peaks (8.07, 8.07, 106.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 106 + H GLY 106 OK 100 100 - 100 Peak 93 from n15no.peaks (8.50, 8.50, 120.82 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H GLN 101 + H GLN 101 OK 100 100 - 100 H LEU 89 + H LEU 89 OK 81 81 - 100 Peak 94 from n15no.peaks (8.51, 8.51, 120.96 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H LEU 89 + H LEU 89 OK 100 100 - 100 H GLN 101 + H GLN 101 OK 81 81 - 100 Peak 95 from n15no.peaks (7.61, 7.61, 121.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 95 + H ALA 95 OK 100 100 - 100 Peak 96 from n15no.peaks (7.57, 7.57, 121.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 87 + H LEU 87 OK 100 100 - 100 Peak 97 from n15no.peaks (7.83, 7.83, 119.62 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H LEU 118 + H LEU 118 OK 100 100 - 100 H ARG 123 + H ARG 123 OK 22 22 - 100 Peak 98 from n15no.peaks (7.96, 7.96, 118.08 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H GLU 41 + H GLU 41 OK 100 100 - 100 H VAL 104 + H VAL 104 OK 85 85 - 100 Peak 99 from n15no.peaks (8.13, 8.13, 118.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 64 + H GLN 64 OK 100 100 - 100 Peak 100 from n15no.peaks (6.44, 6.44, 114.91 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 91 + HE22 GLN 91 OK 100 100 - 100 Peak 102 from n15no.peaks (8.44, 8.44, 123.96 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H GLU 54 + H GLU 54 OK 100 100 - 100 H ARG 44 + H ARG 44 OK 75 75 - 100 Peak 103 from n15no.peaks (8.51, 8.51, 119.52 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H LEU 68 + H LEU 68 OK 100 100 - 100 H ALA 116 + H ALA 116 OK 70 70 - 100 Peak 104 from n15no.peaks (7.34, 7.34, 117.18 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * H TRP 72 + H TRP 72 OK 100 100 - 100 H ARG 103 + H ARG 103 OK 89 89 - 100 H ILE 100 + H ILE 100 OK 77 77 - 100 Peak 105 from n15no.peaks (7.36, 7.36, 117.18 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * H ILE 100 + H ILE 100 OK 100 100 - 100 H ARG 103 + H ARG 103 OK 98 98 - 100 H TRP 72 + H TRP 72 OK 77 77 - 100 Peak 106 from n15no.peaks (-0.64, 7.99, 115.01 ppm; 4.46 A increased from 3.75 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + H LEU 73 OK 100 100 100 100 3.7-4.3 1789=99, 2.1/1928=90...(14) 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 8 assignments used, quality = 0.97: HA ARG 66 + H GLU 67 OK 97 97 100 100 3.4-3.6 3.6=100 HA GLU 113 - H GLU 367 far 0 96 0 - 4.4-8.1 HA LEU 62 - H GLU 67 far 0 60 0 - 6.3-7.3 HA GLU 81 - H GLU 67 far 0 76 0 - 8.1-10.5 HD3 PRO 112 - H GLU 367 far 0 100 0 - 8.3-11.0 QA GLY 128 - H GLU 367 far 0 63 0 - 9.0-26.4 HA LYS 80 - H GLU 67 far 0 83 0 - 9.0-10.1 HA ARG 48 - H GLU 67 far 0 73 0 - 9.2-11.4 Violated in 0 structures by 0.00 A. Peak 113 from n15no.peaks (4.53, 8.58, 109.53 ppm; 3.80 A): 1 out of 1 assignment used, quality = 0.97: HA PRO 38 + H GLY 39 OK 97 97 100 100 3.4-3.5 3.5=100 Violated in 0 structures by 0.00 A. Peak 114 from n15no.peaks (4.75, 8.58, 109.53 ppm; 3.78 A): 0 out of 0 assignments used, quality = 0.00: Peak 118 from n15no.peaks (4.48, 7.96, 118.08 ppm; 3.53 A): 1 out of 1 assignment used, quality = 0.96: HA GLU 41 + H GLU 41 OK 96 96 100 100 2.8-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 120 from n15no.peaks (4.47, 7.88, 121.03 ppm; 4.08 A): 1 out of 1 assignment used, quality = 0.99: HA GLU 41 + H ALA 42 OK 99 99 100 100 3.4-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 121 from n15no.peaks (8.44, 7.86, 120.30 ppm; 3.58 A): 1 out of 1 assignment used, quality = 0.91: H ARG 44 + H ALA 43 OK 91 92 100 99 2.4-2.7 123=91, 716/2.9=60...(5) Violated in 0 structures by 0.00 A. Peak 122 from n15no.peaks (8.12, 8.43, 123.79 ppm; 3.89 A): 1 out of 1 assignment used, quality = 0.93: H LEU 45 + H ARG 44 OK 93 93 100 99 2.6-2.8 124=91, 4.6/710=40...(8) Violated in 0 structures by 0.00 A. Peak 123 from n15no.peaks (7.86, 8.43, 123.79 ppm; 3.58 A): 1 out of 3 assignments used, quality = 0.98: H ALA 43 + H ARG 44 OK 98 99 100 98 2.4-2.7 121=91, 2.9/722=57...(5) H ALA 42 - H ARG 44 far 0 97 0 - 3.8-4.3 HE21 GLN 71 - H ARG 44 far 0 100 0 - 7.1-10.1 Violated in 0 structures by 0.00 A. Peak 124 from n15no.peaks (8.44, 8.11, 117.62 ppm; 3.69 A): 1 out of 1 assignment used, quality = 0.96: H ARG 44 + H LEU 45 OK 96 98 100 98 2.6-2.8 122=78, 715/4.6=38...(9) Violated in 0 structures by 0.00 A. Peak 125 from n15no.peaks (7.55, 8.11, 117.62 ppm; 3.57 A): 1 out of 1 assignment used, quality = 0.99: H ARG 46 + H LEU 45 OK 99 99 100 100 2.6-3.0 126=98, 665/685=52...(9) 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 2.6-3.0 125=86, 685/665=48...(9) 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 4.4-4.8 3.6/1576=75, 4.6/126=68...(5) 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 3 assignments used, quality = 0.87: HA GLU 41 + H ARG 44 OK 87 99 100 88 3.0-3.4 3.6/579=42, 129/123=42...(5) HA ALA 95 - H GLU 54 far 0 53 0 - 9.2-10.8 HA LEU 87 - H ARG 44 far 0 78 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 129 from n15no.peaks (4.48, 7.86, 120.30 ppm; 4.63 A): 1 out of 1 assignment used, quality = 0.80: HA GLU 41 + H ALA 43 OK 80 92 100 87 3.8-4.5 160/121=69, 5.0/698=57 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 1 assignment used, quality = 0.70: HA GLU 41 + H LEU 45 OK 70 100 100 70 3.6-4.8 160/124=70 Violated in 1 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 3.4-4.1 4.6=82, 2.4/674=81...(8) 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 2.5-3.0 136=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 1 assignment used, quality = 0.98: HA PHE 47 + H PHE 47 OK 98 98 100 100 2.7-2.8 2.9=100 Violated in 0 structures by 0.00 A. Peak 134 from n15no.peaks (4.05, 8.44, 123.96 ppm; 3.94 A): 1 out of 6 assignments used, quality = 0.80: HA ALA 43 + H ARG 44 OK 80 80 100 100 3.5-3.6 3.6=100 HA ALA 42 - H ARG 44 far 0 80 0 - 4.1-4.8 HA LEU 68 - H ARG 44 far 0 72 0 - 6.1-8.5 HA2 GLY 39 - H ARG 44 far 0 78 0 - 6.9-7.8 HA LEU 96 - H GLU 354 far 0 95 0 - 8.0-9.7 HA LEU 96 - H GLU 54 far 0 95 0 - 8.0-9.0 Violated in 0 structures by 0.00 A. Peak 135 from n15no.peaks (8.04, 8.37, 112.28 ppm; 3.69 A): 1 out of 1 assignment used, quality = 0.93: H CYS 49 + H ARG 48 OK 93 96 100 97 2.3-2.7 138=96, 4.2/747=37 Violated in 0 structures by 0.00 A. Peak 136 from n15no.peaks (7.65, 8.37, 112.28 ppm; 3.89 A): 1 out of 1 assignment used, quality = 1.00: H PHE 47 + H ARG 48 OK 100 100 100 100 2.5-3.0 132=99, 674/4.2=46...(7) 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 2.1-3.8 4.4=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 = 0.84: H ARG 48 + H CYS 49 OK 84 100 100 84 2.3-2.7 135=77, 747/4.2=32 Violated in 0 structures by 0.00 A. Peak 139 from n15no.peaks (6.89, 8.03, 115.23 ppm; 3.34 A): 1 out of 2 assignments used, quality = 1.00: H PHE 50 + H CYS 49 OK 100 100 100 100 2.2-2.7 141=100, 4.4/761=32...(9) HE22 GLN 64 - H CYS 49 far 0 78 0 - 7.6-11.3 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 3 assignments used, quality = 1.00: H HIS 51 + H PHE 50 OK 100 100 100 100 4.4-4.6 4.6=100 H ALA 63 - H PHE 50 far 0 100 0 - 8.0-10.1 H GLU 90 - H PHE 50 far 0 76 0 - 9.9-13.1 Violated in 0 structures by 0.00 A. Peak 141 from n15no.peaks (8.03, 6.89, 122.73 ppm; 3.32 A): 1 out of 1 assignment used, quality = 1.00: H CYS 49 + H PHE 50 OK 100 100 100 100 2.2-2.7 139=98, 761/4.4=31...(9) Violated in 0 structures by 0.00 A. Peak 142 from n15no.peaks (7.03, 7.72, 126.92 ppm; 3.92 A): 1 out of 3 assignments used, quality = 0.95: QD PHE 50 + H HIS 51 OK 95 97 100 98 3.3-4.0 75=86, 81/796=68...(4) HD2 HIS 51 - H HIS 51 far 0 100 0 - 4.2-5.4 QE PHE 92 - H HIS 351 far 0 92 0 - 9.1-11.5 Violated in 1 structures by 0.00 A. Peak 143 from n15no.peaks (6.89, 7.72, 126.92 ppm; 4.75 A increased from 4.23 A): 1 out of 4 assignments used, quality = 1.00: H PHE 50 + H HIS 51 OK 100 100 100 100 4.4-4.6 4.6=100 HE22 GLN 64 - H HIS 51 far 2 78 3 - 4.6-9.6 HZ PHE 92 - H HIS 351 far 0 100 0 - 8.7-11.6 HE22 GLN 59 - H HIS 351 far 0 81 0 - 8.9-12.0 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 1 assignment used, quality = 1.00: HA HIS 51 + H HIS 51 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 145 from n15no.peaks (4.53, 6.89, 122.73 ppm; 3.94 A): 1 out of 1 assignment used, quality = 1.00: HA CYS 49 + H PHE 50 OK 100 100 100 100 3.1-3.5 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 1 assignment used, quality = 0.00: HA ALA 61 - H ARG 48 far 0 99 0 - 8.2-9.8 Violated in 20 structures by 4.60 A. Peak 148 from n15no.peaks (7.73, 8.30, 125.12 ppm; 4.73 A): 1 out of 3 assignments used, quality = 1.00: H HIS 51 + H TYR 52 OK 100 100 100 100 3.7-3.9 4.6=100 H THR 56 - H TYR 52 far 0 95 0 - 6.6-7.5 H ALA 63 - H TYR 52 far 0 100 0 - 9.4-10.7 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 2.6-4.0 2.1/791=90, 62=81...(5) QD TYR 52 - H TYR 352 far 0 92 0 - 8.6-9.7 Violated in 0 structures by 0.00 A. Peak 150 from n15no.peaks (6.82, 8.45, 126.41 ppm; 4.40 A): 1 out of 2 assignments used, quality = 0.99: QD TYR 52 + H GLU 53 OK 99 99 100 100 2.1-3.4 61=98, 3.7/2073=71...(7) QD TYR 52 - H GLU 353 far 0 99 0 - 7.6-8.9 Violated in 0 structures by 0.00 A. Peak 151 from n15no.peaks (4.73, 8.30, 125.12 ppm; 3.17 A): 1 out of 1 assignment used, quality = 0.70: HA HIS 51 + H TYR 52 OK 70 100 100 70 2.2-2.3 3.6=70 Violated in 0 structures by 0.00 A. Peak 152 from n15no.peaks (7.04, 8.30, 125.12 ppm; 4.75 A): 1 out of 4 assignments used, quality = 0.88: QD PHE 50 + H TYR 52 OK 88 92 100 96 3.0-4.3 2070/3.0=57, 142/4.6=56...(5) HD2 HIS 51 - H TYR 52 poor 20 100 20 - 3.5-6.2 QE PHE 92 - H TYR 52 far 0 97 0 - 8.7-9.9 QE PHE 92 - H TYR 352 far 0 97 0 - 9.3-10.5 Violated in 0 structures by 0.00 A. Peak 153 from n15no.peaks (7.72, 8.40, 119.93 ppm; 3.86 A): 1 out of 2 assignments used, quality = 0.99: H THR 56 + H ALA 55 OK 99 100 100 100 1.9-2.1 154=96, 1707/2.9=65...(5) H HIS 51 - H ALA 55 far 0 100 0 - 8.6-11.0 Violated in 0 structures by 0.00 A. Peak 154 from n15no.peaks (8.40, 7.72, 110.06 ppm; 3.90 A): 1 out of 2 assignments used, quality = 1.00: H ALA 55 + H THR 56 OK 100 100 100 100 1.9-2.1 153=100, 2.9/1707=66...(5) H ASP 120 - H THR 356 far 0 97 0 - 5.3-8.1 Violated in 0 structures by 0.00 A. Peak 155 from n15no.peaks (4.28, 7.72, 110.06 ppm; 3.03 A): 2 out of 5 assignments used, quality = 0.97: HB THR 56 + H THR 56 OK 90 97 100 93 2.1-2.6 2.1/818=44, 2119=44...(9) HA THR 56 + H THR 56 OK 65 65 100 100 2.7-2.8 3.0=100 HA ALA 55 - H THR 56 far 0 100 0 - 3.4-3.5 HA ALA 55 - H THR 356 far 0 100 0 - 9.1-11.6 HA LEU 122 - H THR 356 far 0 57 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 156 from n15no.peaks (4.26, 8.40, 119.93 ppm; 3.36 A): 1 out of 7 assignments used, quality = 0.89: HA ALA 55 + H ALA 55 OK 89 89 100 100 2.9-2.9 3.0=100 HB THR 56 - H ALA 55 far 0 63 0 - 3.8-4.4 HA THR 56 - H ALA 55 far 0 98 0 - 4.5-4.7 HA GLU 53 - H ALA 55 far 0 60 0 - 5.0-5.7 HA GLU 53 - H ALA 355 far 0 60 0 - 8.2-12.1 HA ALA 117 - H ALA 355 far 0 81 0 - 8.8-13.5 HA ALA 55 - H ALA 355 far 0 89 0 - 8.9-12.0 Violated in 0 structures by 0.00 A. Peak 158 from n15no.peaks (4.44, 7.62, 108.98 ppm; 3.33 A): 1 out of 2 assignments used, quality = 0.92: HA3 GLY 57 + H GLY 57 OK 92 92 100 100 2.7-2.8 3.0=100 HA3 GLY 57 - H GLY 357 far 0 92 0 - 5.8-8.8 Violated in 0 structures by 0.00 A. Peak 159 from n15no.peaks (8.44, 7.62, 108.98 ppm; 4.79 A): 2 out of 4 assignments used, quality = 0.94: H GLU 53 + H GLY 57 OK 82 98 100 83 3.4-4.7 1775/827=56, 4.4/823=34...(5) H GLU 54 + H GLY 57 OK 68 100 90 76 4.4-5.1 2.9/2185=58, 4.5/823=33 H GLU 53 - H GLY 357 far 0 98 0 - 8.0-10.9 H GLU 54 - H GLY 357 far 0 100 0 - 8.3-11.3 Violated in 0 structures by 0.00 A. Peak 160 from n15no.peaks (4.47, 8.44, 123.96 ppm; 3.80 A): 1 out of 3 assignments used, quality = 0.68: HA GLU 41 + H ARG 44 OK 68 79 100 86 3.0-3.4 3.6/579=44, 129/121=38...(5) HA ALA 95 - H GLU 54 far 0 76 0 - 9.2-10.8 HA LEU 87 - H ARG 44 far 0 60 0 - 9.9-11.4 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 5 assignments used, quality = 0.97: H LEU 62 + H GLN 59 OK 97 97 100 100 5.2-5.5 2215/2.9=88, 173/162=76...(12) H LEU 62 - H GLN 359 far 0 97 0 - 5.8-8.1 H LEU 93 - H GLN 59 far 0 100 0 - 7.8-8.5 H GLN 64 - H GLN 359 far 0 100 0 - 7.9-10.7 H GLN 64 - H GLN 59 far 0 100 0 - 8.8-9.3 Violated in 1 structures by 0.00 A. Peak 162 from n15no.peaks (7.80, 8.49, 118.12 ppm; 4.75 A increased from 4.23 A): 1 out of 3 assignments used, quality = 0.94: H ALA 61 + H GLN 59 OK 94 98 100 96 4.5-4.7 172/4.6=65, 872/3.6=52...(7) H ALA 61 - H GLN 359 far 0 98 0 - 5.0-7.0 H GLY 94 - H GLN 59 far 0 76 0 - 7.9-8.6 Violated in 0 structures by 0.00 A. Peak 163 from n15no.peaks (7.63, 8.49, 118.12 ppm; 4.61 A): 1 out of 9 assignments used, quality = 0.98: HE21 GLN 59 + H GLN 59 OK 98 98 100 100 2.0-3.6 165=98, 1.7/167=83...(15) HE21 GLN 59 - H GLN 359 poor 16 98 23 73 4.2-5.6 829/835=23, 3.9/2211=20...(12) H GLY 57 - H GLN 359 far 2 97 3 - 4.7-7.6 H ALA 95 - H GLN 59 far 0 95 0 - 5.4-6.3 H GLY 57 - H GLN 59 far 0 97 0 - 6.4-6.8 HE21 GLN 64 - H GLN 359 far 0 71 0 - 7.7-9.6 HE21 GLN 64 - H GLN 59 far 0 71 0 - 8.0-9.5 H ALA 95 - H GLN 359 far 0 95 0 - 8.4-9.3 HE21 GLN 101 - H GLN 59 far 0 99 0 - 8.5-10.2 Violated in 0 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 = 0.97: HE22 GLN 59 + H GLN 59 OK 97 97 100 100 3.0-3.9 167=97, 1.7/165=88...(15) H LEU 96 - H GLN 59 far 17 97 18 - 4.6-6.8 QD PHE 92 - H GLN 59 far 0 99 0 - 5.0-5.7 HE22 GLN 59 - H GLN 359 far 0 97 0 - 5.2-6.7 QD PHE 92 - H GLN 359 far 0 99 0 - 6.2-8.3 H LEU 96 - H GLN 359 far 0 97 0 - 7.8-9.4 H PHE 50 - H GLN 59 far 0 60 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 165 from n15no.peaks (8.50, 7.62, 111.94 ppm; 4.28 A): 1 out of 5 assignments used, quality = 0.99: H GLN 59 + HE21 GLN 59 OK 99 100 100 100 2.0-3.6 167/1.7=73, 163=67...(14) H GLN 59 - HE21 GLN 359 far 5 100 5 - 4.2-5.6 H ALA 116 - HE21 GLN 59 far 0 97 0 - 5.0-6.3 H GLN 101 - HE21 GLN 59 far 0 100 0 - 8.2-10.1 H LEU 89 - HE21 GLN 59 far 0 95 0 - 9.6-12.6 Violated in 0 structures by 0.00 A. Peak 166 from n15no.peaks (7.62, 6.91, 111.94 ppm; 2.40 A): 1 out of 7 assignments used, quality = 1.00: HE21 GLN 59 + HE22 GLN 59 OK 100 100 100 100 1.7-1.7 1.7=100 H GLY 57 - HE22 GLN 359 far 0 100 0 - 3.8-6.7 H ALA 95 - HE22 GLN 59 far 0 99 0 - 4.3-6.0 HE21 GLN 59 - HE22 GLN 359 far 0 100 0 - 7.3-9.1 HE21 GLN 101 - HE22 GLN 59 far 0 100 0 - 7.6-8.9 H GLY 57 - HE22 GLN 59 far 0 100 0 - 8.7-9.7 H LEU 122 - HE22 GLN 59 far 0 71 0 - 9.0-9.6 Violated in 0 structures by 0.00 A. Peak 167 from n15no.peaks (8.50, 6.91, 111.94 ppm; 4.45 A): 1 out of 4 assignments used, quality = 1.00: H GLN 59 + HE22 GLN 59 OK 100 100 100 100 3.0-3.9 165/1.7=82, 164=82...(14) H ALA 116 - HE22 GLN 59 far 0 97 0 - 4.8-6.1 H GLN 59 - HE22 GLN 359 far 0 100 0 - 5.2-6.7 H GLN 101 - HE22 GLN 59 far 0 100 0 - 7.4-8.7 Violated in 0 structures by 0.00 A. Peak 168 from n15no.peaks (6.93, 7.62, 111.94 ppm; 2.40 A): 1 out of 6 assignments used, quality = 0.85: HE22 GLN 59 + HE21 GLN 59 OK 85 85 100 100 1.7-1.7 1.7=100 QD PHE 92 - HE21 GLN 59 far 0 92 0 - 3.8-5.4 H LEU 96 - HE21 GLN 59 far 0 100 0 - 3.8-6.2 QD PHE 92 - HE21 GLN 359 far 0 92 0 - 7.2-9.5 HE22 GLN 59 - HE21 GLN 359 far 0 85 0 - 7.3-9.1 H LEU 96 - HE21 GLN 359 far 0 100 0 - 8.7-11.0 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 3.5-3.6 3.6=100 HA PRO 58 - H GLN 359 far 0 100 0 - 5.4-6.5 Violated in 0 structures by 0.00 A. Peak 170 from n15no.peaks (4.44, 8.49, 118.12 ppm; 4.83 A increased from 4.54 A): 2 out of 2 assignments used, quality = 0.90: HA3 GLY 57 + H GLN 59 OK 77 92 95 88 4.2-4.8 3.7/832=47, 3.7/834=47...(6) HA3 GLY 57 + H GLN 359 OK 57 92 83 75 2.7-5.0 3.7/2164=25, 2127/165=23...(7) Violated in 0 structures by 0.00 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 4.2-4.8 175=93, 177/174=85...(11) H LEU 62 - H GLU 360 far 0 95 0 - 6.8-8.3 H GLN 64 - H GLU 60 far 0 78 0 - 6.8-7.3 H LEU 93 - H GLU 60 far 0 65 0 - 9.0-9.7 H LEU 93 - H GLU 360 far 0 65 0 - 9.6-10.5 H GLN 64 - H GLU 360 far 0 78 0 - 9.7-11.7 Violated in 0 structures by 0.00 A. Peak 172 from n15no.peaks (7.80, 8.58, 122.04 ppm; 3.18 A): 1 out of 3 assignments used, quality = 0.97: H ALA 61 + H GLU 60 OK 97 99 100 98 2.9-2.9 174=87, 891/2250=37...(11) H ALA 61 - H GLU 360 far 0 99 0 - 6.6-8.0 H GLY 94 - H GLU 60 far 0 78 0 - 9.0-9.5 Violated in 0 structures by 0.00 A. Peak 173 from n15no.peaks (8.12, 7.79, 121.29 ppm; 3.27 A): 1 out of 4 assignments used, quality = 1.00: H LEU 62 + H ALA 61 OK 100 100 100 100 2.3-2.6 177=100, 882/2.9=55...(10) H GLN 64 - H ALA 61 far 0 100 0 - 5.0-5.3 H LEU 93 - H ALA 61 far 0 98 0 - 7.9-8.7 H LEU 62 - H ALA 361 far 0 100 0 - 9.0-9.8 Violated in 0 structures by 0.00 A. Peak 174 from n15no.peaks (8.58, 7.79, 121.29 ppm; 3.31 A): 1 out of 2 assignments used, quality = 1.00: H GLU 60 + H ALA 61 OK 100 100 100 100 2.9-2.9 172=99, 2250/891=42...(11) H GLU 60 - H ALA 361 far 0 100 0 - 6.6-8.0 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 4.2-4.8 171=91, 172/177=88...(10) H GLU 60 - H LEU 362 far 0 98 0 - 6.8-8.3 H CYS 69 - H LEU 62 far 0 100 0 - 9.2-9.8 Violated in 0 structures by 0.00 A. Peak 176 from n15no.peaks (7.73, 8.12, 116.72 ppm; 3.16 A): 1 out of 5 assignments used, quality = 0.96: H ALA 63 + H LEU 62 OK 96 100 100 96 2.8-3.0 899/883=43, 179=37...(16) H ALA 63 - H LEU 362 far 0 100 0 - 7.6-8.6 H HIS 51 - H LEU 62 far 0 99 0 - 8.4-9.3 H GLU 90 - H LEU 62 far 0 90 0 - 8.6-9.4 H ALA 117 - H LEU 362 far 0 60 0 - 8.9-9.5 Violated in 0 structures by 0.00 A. Peak 177 from n15no.peaks (7.79, 8.12, 116.72 ppm; 3.09 A): 1 out of 3 assignments used, quality = 0.98: H ALA 61 + H LEU 62 OK 98 100 100 98 2.3-2.6 173=84, 2.9/882=49...(11) H GLY 94 - H LEU 62 far 0 92 0 - 6.1-8.0 H ALA 61 - H LEU 362 far 0 100 0 - 9.0-9.8 Violated in 0 structures by 0.00 A. Peak 178 from n15no.peaks (7.80, 7.73, 121.10 ppm; 4.14 A increased from 3.31 A): 1 out of 3 assignments used, quality = 0.87: H ALA 61 + H ALA 63 OK 87 99 100 88 3.9-4.2 177/176=74, 3.6/389=51 H ALA 61 - H ALA 363 far 0 99 0 - 8.6-10.1 H GLY 94 - H ALA 63 far 0 78 0 - 9.0-10.7 Violated in 4 structures by 0.01 A. Peak 179 from n15no.peaks (8.12, 7.73, 121.10 ppm; 2.83 A): 2 out of 6 assignments used, quality = 0.93: H GLN 64 + H ALA 63 OK 86 99 98 89 2.5-2.8 180=69, 911/900=43...(6) H LEU 62 + H ALA 63 OK 51 100 53 96 2.8-3.0 176=72, 883/899=34...(15) H LEU 62 - H ALA 363 far 0 100 0 - 7.6-8.6 H LEU 93 - H ALA 63 far 0 97 0 - 8.9-9.9 H LEU 93 - H ALA 363 far 0 97 0 - 9.9-11.0 H GLN 64 - H ALA 363 far 0 99 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 180 from n15no.peaks (7.74, 8.13, 118.48 ppm; 3.19 A): 1 out of 4 assignments used, quality = 0.90: H ALA 63 + H GLN 64 OK 90 99 100 92 2.5-2.8 179=62, 900/911=54...(6) H ALA 117 - H GLN 364 far 0 73 0 - 4.8-7.7 H HIS 51 - H GLN 64 far 0 97 0 - 8.1-11.4 H ALA 63 - H GLN 364 far 0 99 0 - 9.9-10.6 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 2 assignments used, quality = 0.82: H LEU 65 + H GLN 64 OK 82 83 100 99 2.3-2.6 201=75, 1698/1697=36...(14) H ARG 66 - H GLN 64 far 0 65 0 - 4.2-4.7 Violated in 0 structures by 0.00 A. Peak 182 from n15no.peaks (6.87, 7.65, 110.83 ppm; 2.40 A): 1 out of 3 assignments used, quality = 1.00: HE22 GLN 64 + HE21 GLN 64 OK 100 100 100 100 1.7-1.7 1.7=100 HZ PHE 92 - HE21 GLN 364 far 0 76 0 - 3.8-6.0 H PHE 50 - HE21 GLN 64 far 0 68 0 - 5.5-9.6 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 2 assignments used, quality = 0.99: HE21 GLN 64 + HE22 GLN 64 OK 99 99 100 100 1.7-1.7 1.7=100 H LEU 122 - HE22 GLN 364 far 0 95 0 - 6.5-11.2 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 4 assignments used, quality = 0.00: HA THR 56 - HE22 GLN 64 far 0 65 0 - 6.4-8.5 HB THR 56 - HE22 GLN 64 far 0 97 0 - 8.1-9.7 HB2 SER 111 - HE22 GLN 364 far 0 60 0 - 8.5-11.2 HA LEU 122 - HE22 GLN 364 far 0 57 0 - 9.2-13.8 Violated in 20 structures by 2.48 A. Peak 185 from n15no.peaks (4.29, 7.65, 110.83 ppm; 4.38 A): 1 out of 3 assignments used, quality = 0.58: HA ALA 61 + HE21 GLN 64 OK 58 63 100 93 1.9-4.1 2349/3.5=59, 2329/912=54...(6) HB2 SER 111 - HE21 GLN 364 far 0 81 0 - 7.8-10.4 HB THR 56 - HE21 GLN 64 far 0 100 0 - 8.0-9.3 Violated in 0 structures by 0.00 A. Peak 186 from n15no.peaks (6.93, 8.12, 116.72 ppm; 4.57 A): 1 out of 5 assignments used, quality = 0.89: QD PHE 92 + H LEU 62 OK 89 96 95 98 3.9-4.7 1852/2.9=60, 150/886=50...(13) HE22 GLN 59 - H LEU 362 far 0 90 0 - 6.4-9.1 H LEU 96 - H LEU 62 far 0 100 0 - 6.7-9.2 QD PHE 92 - H LEU 362 far 0 96 0 - 6.7-7.3 HE22 GLN 59 - H LEU 62 far 0 90 0 - 6.8-7.6 Violated in 3 structures by 0.01 A. Peak 187 from n15no.peaks (7.06, 8.12, 116.72 ppm; 5.50 A increased from 4.66 A): 2 out of 2 assignments used, quality = 0.90: QE PHE 92 + H LEU 362 OK 80 99 98 83 4.9-5.5 166/4.7=39, 132=36...(9) QE PHE 92 + H LEU 62 OK 49 99 50 100 5.1-6.0 2.2/186=93, ~1852=57...(14) 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 2 assignments used, quality = 1.00: H GLN 64 + HE21 GLN 64 OK 100 100 100 100 3.2-4.0 2339/912=77, 2351/3.5=73...(11) H LEU 62 - HE21 GLN 64 far 0 97 0 - 5.1-6.9 Violated in 0 structures by 0.00 A. Peak 189 from n15no.peaks (7.87, 6.72, 111.66 ppm; 2.40 A): 1 out of 3 assignments used, quality = 0.99: HE21 GLN 71 + HE22 GLN 71 OK 99 99 100 100 1.7-1.7 1.7=100 H ALA 43 - HE22 GLN 71 far 0 96 0 - 6.2-10.1 H ALA 42 - HE22 GLN 71 far 0 100 0 - 9.1-12.5 Violated in 0 structures by 0.00 A. Peak 190 from n15no.peaks (4.01, 6.72, 111.66 ppm; 4.90 A): 0 out of 1 assignment used, quality = 0.00: HD2 PRO 75 - HE22 GLN 71 far 0 92 0 - 9.3-10.5 Violated in 20 structures by 5.25 A. Peak 191 from n15no.peaks (6.72, 7.86, 111.66 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: HE22 GLN 71 + HE21 GLN 71 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 192 from n15no.peaks (4.02, 7.86, 111.66 ppm; 4.64 A): 0 out of 2 assignments used, quality = 0.00: HA ALA 43 - HE21 GLN 71 far 0 57 0 - 5.4-9.1 HD2 PRO 75 - HE21 GLN 71 far 0 87 0 - 7.9-9.0 Violated in 20 structures by 2.08 A. Peak 193 from n15no.peaks (7.35, 8.31, 118.84 ppm; 3.42 A): 1 out of 3 assignments used, quality = 0.99: H TRP 72 + H GLN 71 OK 99 100 100 100 2.4-2.6 225=99, 2341/275=48...(6) QE PHE 47 - H GLN 71 far 0 87 0 - 6.8-7.7 HZ2 TRP 72 - H GLN 71 far 0 93 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 194 from n15no.peaks (8.60, 7.96, 118.73 ppm; 3.63 A): 1 out of 2 assignments used, quality = 0.92: H CYS 69 + H ARG 70 OK 92 96 100 97 2.4-2.8 198=84, 986/2544=34...(6) H LEU 65 - H ARG 70 far 0 63 0 - 7.3-7.9 Violated in 0 structures by 0.00 A. Peak 195 from n15no.peaks (7.38, 7.96, 118.73 ppm; 4.82 A increased from 4.29 A): 1 out of 4 assignments used, quality = 0.90: H GLU 67 + H ARG 70 OK 90 99 98 93 4.4-4.9 3.0/196=78, 957/8321=43...(5) QE PHE 47 - H ARG 70 far 0 95 0 - 5.3-5.9 HH2 TRP 72 - H ARG 70 far 0 90 0 - 8.0-8.7 HZ2 TRP 72 - H ARG 70 far 0 89 0 - 9.2-9.7 Violated in 1 structures by 0.00 A. Peak 196 from n15no.peaks (4.20, 7.96, 118.73 ppm; 4.14 A): 1 out of 1 assignment used, quality = 0.89: HA GLU 67 + H ARG 70 OK 89 97 100 92 3.2-3.7 3.0/195=49, 220/222=40...(6) 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 2.4-2.8 194=90, 4.6/986=37...(6) H LEU 73 - H CYS 69 far 0 89 0 - 5.8-6.1 Violated in 0 structures by 0.00 A. Peak 199 from n15no.peaks (7.38, 8.59, 120.69 ppm; 3.89 A): 2 out of 4 assignments used, quality = 0.96: QE PHE 47 + H CYS 69 OK 94 95 100 99 2.9-3.7 91=70, 2.2/96=62...(9) H GLU 67 + H CYS 69 OK 43 99 48 91 3.5-4.3 963/959=54, 3.6/8158=40...(6) HH2 TRP 72 - H CYS 69 far 0 90 0 - 7.7-8.3 HZ2 TRP 72 - H CYS 69 far 0 89 0 - 9.0-9.7 Violated in 0 structures by 0.00 A. Peak 200 from n15no.peaks (7.26, 8.59, 120.69 ppm; 4.29 A): 1 out of 1 assignment used, quality = 0.90: QD PHE 47 + H CYS 69 OK 90 90 100 100 2.5-3.5 96=87, 2.2/91=72...(12) 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 3 assignments used, quality = 0.99: H GLN 64 + H LEU 65 OK 99 100 100 100 2.3-2.6 181=83, 909/931=43...(14) H LEU 62 - H LEU 65 far 0 93 0 - 4.4-4.7 H LEU 93 - H LEU 65 far 0 100 0 - 9.0-10.3 Violated in 0 structures by 0.00 A. Peak 202 from n15no.peaks (7.74, 8.63, 120.45 ppm; 4.50 A): 1 out of 4 assignments used, quality = 0.93: H ALA 63 + H LEU 65 OK 93 93 100 100 3.5-3.8 180/201=78, 2.9/934=67...(7) H ALA 117 - H LEU 365 far 0 87 0 - 7.3-9.9 H HIS 51 - H LEU 65 far 0 89 0 - 9.1-11.3 H GLU 90 - H LEU 65 far 0 100 0 - 9.2-10.0 Violated in 0 structures by 0.00 A. Peak 203 from n15no.peaks (3.80, 8.63, 120.45 ppm; 3.93 A): 1 out of 5 assignments used, quality = 0.91: HA LEU 62 + H LEU 65 OK 91 92 100 99 3.3-3.8 2293=63, 2368/936=48...(8) HA GLU 113 - H LEU 365 far 0 100 0 - 4.4-5.7 HA ARG 66 - H LEU 65 far 0 100 0 - 5.2-5.5 HD3 PRO 112 - H LEU 65 far 0 97 0 - 8.8-10.2 HD3 PRO 112 - H LEU 365 far 0 97 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 205 from n15no.peaks (4.11, 8.63, 120.45 ppm; 3.96 A): 1 out of 6 assignments used, quality = 0.99: HA GLN 64 + H LEU 65 OK 99 99 100 100 3.4-3.5 3.6=100 HA ALA 63 - H LEU 65 far 2 97 3 - 4.0-4.4 HA PHE 50 - H LEU 65 far 0 60 0 - 7.5-9.5 HD2 PRO 112 - H LEU 365 far 0 81 0 - 8.2-9.1 HA GLU 114 - H LEU 365 far 0 71 0 - 8.3-9.8 HA ALA 63 - H LEU 365 far 0 97 0 - 9.7-10.7 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 3 assignments used, quality = 0.99: HA LEU 65 + H LEU 65 OK 99 99 100 100 2.7-2.8 3.0=100 HA LEU 89 - H LEU 65 far 0 97 0 - 8.3-8.8 HA ALA 116 - H LEU 365 far 0 100 0 - 8.3-11.7 Violated in 0 structures by 0.00 A. Peak 207 from n15no.peaks (4.30, 8.63, 120.45 ppm; 4.64 A): 1 out of 2 assignments used, quality = 0.90: HA ALA 61 + H LEU 65 OK 90 90 100 99 3.4-4.0 3665=80, 2330/931=62...(6) HB2 SER 111 - H LEU 365 far 0 98 0 - 8.5-9.3 Violated in 0 structures by 0.00 A. Peak 208 from n15no.peaks (8.13, 8.68, 119.18 ppm; 4.58 A increased from 4.31 A): 1 out of 3 assignments used, quality = 0.93: H GLN 64 + H ARG 66 OK 93 100 98 96 4.2-4.7 181/4.6=60, 3.6/2319=58...(8) H LEU 62 - H ARG 66 far 0 93 0 - 6.0-6.7 H LEU 93 - H ARG 66 far 0 100 0 - 9.8-11.3 Violated in 4 structures by 0.01 A. Peak 209 from n15no.peaks (7.39, 8.68, 119.18 ppm; 3.35 A): 1 out of 3 assignments used, quality = 0.99: H GLU 67 + H ARG 66 OK 99 100 100 99 2.6-2.9 210=96, 952/941=50...(9) QE PHE 47 - H ARG 66 far 0 83 0 - 4.1-5.1 HH2 TRP 72 - H ARG 66 far 0 98 0 - 9.9-11.5 Violated in 0 structures by 0.00 A. Peak 210 from n15no.peaks (8.67, 7.39, 119.79 ppm; 3.39 A): 1 out of 1 assignment used, quality = 0.99: H ARG 66 + H GLU 67 OK 99 99 100 100 2.6-2.9 209=99, 941/952=50...(9) Violated in 0 structures by 0.00 A. Peak 211 from n15no.peaks (3.80, 8.68, 119.18 ppm; 3.41 A): 1 out of 6 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 far 0 92 0 - 3.8-4.8 HA GLU 113 - H ARG 366 far 0 100 0 - 4.6-7.4 HD3 PRO 112 - H ARG 66 far 0 97 0 - 8.0-9.3 HD3 PRO 112 - H ARG 366 far 0 97 0 - 8.3-10.0 HA LYS 80 - H ARG 66 far 0 99 0 - 9.4-10.7 Violated in 0 structures by 0.00 A. Peak 212 from n15no.peaks (3.93, 8.68, 119.18 ppm; 4.09 A): 1 out of 6 assignments used, quality = 0.93: HA LEU 65 + H ARG 66 OK 93 93 100 100 3.5-3.6 3.6=100 HA LEU 89 - H ARG 66 far 0 100 0 - 7.5-8.9 HA GLN 59 - H ARG 66 far 0 73 0 - 8.8-9.4 HA ALA 116 - H ARG 366 far 0 99 0 - 9.8-13.8 HA GLN 59 - H ARG 366 far 0 73 0 - 9.9-12.9 HA LEU 89 - H ARG 366 far 0 100 0 - 10.0-12.0 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 6 assignments used, quality = 0.98: HA ALA 63 + H ARG 66 OK 89 100 90 98 3.6-4.5 2319=92, 3.6/208=54...(5) HA GLN 64 + H ARG 66 OK 79 90 95 91 3.7-4.3 214/209=68, 2.9/208=60...(5) HD2 PRO 112 - H ARG 366 far 0 60 0 - 7.2-8.7 HA GLU 114 - H ARG 366 far 0 89 0 - 8.8-11.5 HA ALA 63 - H ARG 366 far 0 100 0 - 9.2-10.6 HD2 PRO 112 - H ARG 66 far 0 60 0 - 9.2-10.6 Violated in 0 structures by 0.00 A. Peak 214 from n15no.peaks (4.11, 7.39, 119.79 ppm; 3.70 A): 1 out of 5 assignments used, quality = 0.72: HA GLN 64 + H GLU 67 OK 72 99 100 73 3.2-3.5 2454/950=38...(6) HA ALA 63 - H GLU 67 far 0 97 0 - 5.1-6.6 HD2 PRO 112 - H GLU 367 far 0 81 0 - 6.8-9.4 HA GLU 114 - H GLU 367 far 0 71 0 - 7.4-11.2 HA ARG 74 - H GLU 67 far 0 83 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 215 from n15no.peaks (4.20, 7.39, 119.79 ppm; 3.42 A): 1 out of 1 assignment used, quality = 0.89: HA GLU 67 + H GLU 67 OK 89 89 100 100 2.9-2.9 3.0=100 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 2.2-2.4 963=80, 4.0/951=45...(9) H ALA 116 - H GLU 367 far 0 68 0 - 8.5-12.4 H LEU 89 - H GLU 67 far 0 73 0 - 8.7-10.0 Violated in 0 structures by 0.00 A. Peak 218 from n15no.peaks (3.13, 8.59, 120.69 ppm; 3.75 A): 1 out of 1 assignment used, quality = 0.97: HA CYS 69 + H CYS 69 OK 97 97 100 100 2.8-2.9 3.0=100 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 2 assignments used, quality = 0.95: HA GLN 71 + H GLN 71 OK 95 95 100 100 2.8-2.9 2.9=100 HD2 PRO 75 - H GLN 71 far 0 99 0 - 5.0-5.7 Violated in 0 structures by 0.00 A. Peak 220 from n15no.peaks (4.20, 8.31, 118.84 ppm; 4.95 A increased from 4.40 A): 1 out of 2 assignments used, quality = 0.86: HA GLU 67 + H GLN 71 OK 86 89 98 99 4.0-4.9 2481=79, 196/222=68...(7) HA3 GLY 39 - H GLN 71 far 0 90 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 221 from n15no.peaks (3.62, 8.31, 118.84 ppm; 4.13 A): 1 out of 1 assignment used, quality = 0.99: HA ARG 70 + H GLN 71 OK 99 99 100 100 3.5-3.6 3.6=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 = 0.89: H ARG 70 + H GLN 71 OK 89 95 100 94 2.6-2.9 3.2/276=53, 4.5=44...(8) H LEU 73 - H GLN 71 far 0 89 0 - 4.5-5.1 H GLU 41 - H GLN 71 far 0 96 0 - 9.4-10.3 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 2.4-2.8 224=100, 3453/3.3=59...(7) H ARG 103 - H GLU 99 far 0 98 0 - 5.8-6.7 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 = 0.97: H GLU 99 + H ILE 100 OK 97 100 100 98 2.4-2.8 223=74, 3.3/3453=49...(7) H GLU 99 - H ARG 103 far 0 99 0 - 5.8-6.7 Violated in 0 structures by 0.00 A. Peak 225 from n15no.peaks (8.31, 7.34, 117.18 ppm; 3.36 A): 1 out of 2 assignments used, quality = 0.98: H GLN 71 + H TRP 72 OK 98 99 100 99 2.4-2.6 193=94, 275/2341=46...(6) H TYR 52 - H ILE 100 far 0 73 0 - 8.8-11.0 Violated in 0 structures by 0.00 A. Peak 226 from n15no.peaks (7.98, 7.34, 117.18 ppm; 3.03 A): 2 out of 8 assignments used, quality = 0.98: H LEU 73 + H TRP 72 OK 87 93 100 94 2.3-2.7 315=66, 750/228=26...(11) H VAL 104 + H ARG 103 OK 85 88 100 97 2.5-2.8 486=70, 3.6/239=36...(12) H ARG 70 - H TRP 72 far 0 90 0 - 3.8-4.1 H ARG 124 - H ARG 103 far 0 65 0 - 6.0-10.7 H VAL 104 - H ILE 100 far 0 83 0 - 6.1-6.9 H ARG 124 - H ILE 100 far 0 60 0 - 6.3-11.2 H GLU 41 - H TRP 72 far 0 92 0 - 7.4-8.3 H GLY 121 - H ARG 103 far 0 88 0 - 9.1-10.4 Violated in 0 structures by 0.00 A. Peak 227 from n15no.peaks (4.89, 7.34, 117.18 ppm; 3.85 A): 1 out of 1 assignment used, quality = 1.00: HA TRP 72 + H TRP 72 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 228 from n15no.peaks (2.77, 7.34, 117.18 ppm; 3.65 A increased from 3.43 A): 1 out of 3 assignments used, quality = 0.99: HB3 TRP 72 + H TRP 72 OK 99 100 100 100 3.2-3.5 2640=82, 1.8/229=81...(9) HB2 ASP 37 - H TRP 72 far 0 71 0 - 7.8-12.2 QB TYR 52 - H ILE 100 far 0 75 0 - 8.5-9.9 Violated in 0 structures by 0.00 A. Peak 229 from n15no.peaks (3.33, 7.34, 117.18 ppm; 3.36 A): 1 out of 3 assignments used, quality = 0.95: HB2 TRP 72 + H TRP 72 OK 95 100 100 96 2.2-2.4 1.8/228=63, 2645=58...(8) QD ARG 123 - H ILE 100 far 0 90 0 - 5.7-7.9 QD ARG 123 - H ARG 103 far 0 94 0 - 7.5-10.0 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 2.7-2.8 458=81, 2.9/242=52...(8) H ALA 102 - H ILE 100 far 0 96 0 - 3.9-4.2 H GLY 106 - H ARG 103 far 0 99 0 - 5.1-5.4 H LEU 84 - H TRP 72 far 0 63 0 - 8.8-9.6 H GLY 106 - H ILE 100 far 0 97 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 231 from n15no.peaks (8.51, 7.36, 117.18 ppm; 2.87 A): 1 out of 5 assignments used, quality = 0.93: H GLN 101 + H ILE 100 OK 93 95 100 98 2.2-2.5 454=84, 1136/3495=28...(12) H GLN 101 - H ARG 103 far 0 92 0 - 3.9-4.2 H LEU 68 - H TRP 72 far 0 90 0 - 6.5-7.1 H GLY 127 - H ARG 103 far 0 79 0 - 6.5-15.9 H GLY 127 - H ILE 100 far 0 83 0 - 9.3-16.1 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): 3 out of 17 assignments used, quality = 1.00: QG2 ILE 100 + H ILE 100 OK 98 98 100 100 2.9-3.7 1674=82, 2.1/3495=69...(12) QD1 ILE 100 + H ILE 100 OK 97 97 100 100 3.4-3.6 2.1/237=81, 3488=79...(17) QQG VAL 104 + H ARG 103 OK 79 81 98 100 3.4-3.6 2.8/486=68, 3501/244=43...(12) QD1 LEU 122 - H ARG 103 poor 18 75 28 89 3.3-4.2 3994=40, 3543/3568=32...(9) QD2 LEU 122 - H ARG 103 far 7 73 10 - 3.4-5.8 HB3 LEU 96 - H ILE 100 far 0 60 0 - 4.3-5.3 QD2 LEU 122 - H ILE 100 far 0 76 0 - 4.3-9.0 QG2 ILE 100 - H ARG 103 far 0 96 0 - 4.5-5.1 QD1 LEU 122 - H ILE 100 far 0 78 0 - 4.9-7.5 QQG VAL 104 - H ILE 100 far 0 85 0 - 5.4-6.1 QD1 ILE 100 - H ARG 103 far 0 94 0 - 6.0-6.6 HB3 LEU 96 - H ARG 103 far 0 57 0 - 7.4-8.4 QG2 VAL 77 - H TRP 72 far 0 89 0 - 8.0-8.4 QD2 LEU 86 - H TRP 72 far 0 90 0 - 8.2-12.0 QD2 LEU 118 - H ARG 103 far 0 70 0 - 8.5-9.4 QG1 VAL 77 - H TRP 72 far 0 83 0 - 8.8-10.8 Violated in 0 structures by 0.00 A. Peak 233 from n15no.peaks (1.16, 7.36, 117.18 ppm; 3.49 A): 1 out of 4 assignments used, quality = 1.00: HG13 ILE 100 + H ILE 100 OK 100 100 100 100 1.8-2.5 1.8/237=81, 3490=70...(16) HG13 ILE 100 - H ARG 103 far 0 98 0 - 5.7-6.5 HG3 LYS 80 - H TRP 72 far 0 89 0 - 9.2-11.2 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): 1 out of 3 assignments used, quality = 0.55: QD1 LEU 96 + H ILE 100 OK 55 92 60 100 4.2-5.2 1140/454=62, 2.1/284=59...(9) QD1 LEU 96 - H ARG 103 far 0 89 0 - 4.9-5.7 Violated in 9 structures by 0.08 A. Peak 235 from n15no.peaks (1.82, 7.36, 117.18 ppm; 3.60 A increased from 2.88 A): 2 out of 14 assignments used, quality = 1.00: HB ILE 100 + H ILE 100 OK 100 100 100 100 3.0-3.6 3495=96, 2.9/237=65...(15) HG2 ARG 103 + H ARG 103 OK 83 87 95 100 2.3-4.5 3564=63, 1.8/3562=62...(11) HG2 ARG 103 - H ILE 100 far 0 90 0 - 4.4-6.7 HB ILE 100 - H ARG 103 far 0 99 0 - 4.9-5.2 HB3 ARG 74 - H TRP 72 far 0 71 0 - 5.6-6.6 HG LEU 87 - H TRP 72 far 0 87 0 - 5.9-6.5 HG LEU 84 - H TRP 72 far 0 90 0 - 6.5-8.9 HG2 ARG 123 - H ILE 100 far 0 100 0 - 6.5-10.5 HG2 ARG 123 - H ARG 103 far 0 98 0 - 8.0-11.3 HB3 ARG 124 - H ARG 103 far 0 83 0 - 8.3-13.6 HB3 ARG 124 - H ILE 100 far 0 87 0 - 8.4-12.9 HB3 GLU 41 - H TRP 72 far 0 67 0 - 9.1-10.3 HG2 GLN 91 - H TRP 72 far 0 67 0 - 10.0-12.3 HB3 GLU 53 - H ILE 100 far 0 68 0 - 10.0-12.5 Violated in 0 structures by 0.00 A. Peak 237 from n15no.peaks (1.58, 7.36, 117.18 ppm; 3.14 A): 1 out of 8 assignments used, quality = 1.00: HG12 ILE 100 + H ILE 100 OK 100 100 100 100 1.8-2.2 1.8/233=59, 3492=56...(18) QB ALA 43 - H TRP 72 far 9 51 18 - 2.7-4.1 QG ARG 74 - H TRP 72 far 0 89 0 - 3.5-4.2 HB3 LEU 122 - H ARG 103 far 0 93 0 - 4.5-6.6 HG12 ILE 100 - H ARG 103 far 0 98 0 - 5.4-6.2 HB3 LEU 122 - H ILE 100 far 0 96 0 - 6.1-8.8 QG ARG 66 - H TRP 72 far 0 85 0 - 8.0-9.2 Violated in 0 structures by 0.00 A. Peak 238 from n15no.peaks (4.01, 7.36, 117.18 ppm; 3.08 A): 1 out of 3 assignments used, quality = 1.00: HA ILE 100 + H ILE 100 OK 100 100 100 100 2.9-2.9 3.0=100 HA ILE 100 - H ARG 103 far 0 98 0 - 3.5-3.7 HD2 PRO 75 - H TRP 72 far 0 78 0 - 5.4-5.9 Violated in 0 structures by 0.00 A. Peak 239 from n15no.peaks (4.17, 7.36, 117.12 ppm; 2.92 A): 1 out of 7 assignments used, quality = 0.92: HA ARG 103 + H ARG 103 OK 92 92 100 100 2.8-2.9 3.0=97, 3.0/3568=36...(10) HA GLU 99 - H ILE 100 far 0 87 0 - 3.6-3.6 HA PRO 98 - H ILE 100 far 0 97 0 - 4.6-4.8 HA GLU 99 - H ARG 103 far 0 90 0 - 4.9-5.9 HA PRO 98 - H ARG 103 far 0 99 0 - 5.2-6.0 HA ARG 103 - H ILE 100 far 0 89 0 - 7.2-7.8 HA LEU 118 - H ARG 103 far 0 71 0 - 8.5-9.6 Violated in 0 structures by 0.00 A. Peak 240 from n15no.peaks (3.24, 7.36, 117.12 ppm; 4.04 A increased from 3.41 A): 2 out of 9 assignments used, quality = 0.99: HD3 PRO 97 + H ILE 100 OK 98 99 100 100 3.4-4.0 2.3/3418=60, 3.0/246=58...(10) QD ARG 103 + H ARG 103 OK 65 99 65 100 3.2-4.4 3560=85, 3552/3.0=65...(13) HD2 ARG 70 - H TRP 72 far 0 90 0 - 4.5-5.0 HA LEU 73 - H TRP 72 far 0 95 0 - 4.8-5.1 QD ARG 103 - H ILE 100 far 0 97 0 - 5.5-7.4 HD3 PRO 97 - H ARG 103 far 0 100 0 - 7.5-8.1 QD ARG 46 - H TRP 72 far 0 82 0 - 7.5-10.6 QD ARG 124 - H ILE 100 far 0 85 0 - 9.2-13.4 QD ARG 124 - H ARG 103 far 0 89 0 - 9.4-13.6 Violated in 0 structures by 0.00 A. Peak 241 from n15no.peaks (1.95, 7.36, 117.12 ppm; 2.77 A): 0 out of 17 assignments used, quality = 0.00: QB ARG 70 - H TRP 72 far 0 60 0 - 4.3-4.6 HB3 GLN 101 - H ILE 100 far 0 99 0 - 4.4-4.7 HB3 GLN 101 - H ARG 103 far 0 100 0 - 4.6-4.8 HB3 GLU 125 - H ILE 100 far 0 85 0 - 4.8-13.7 HB VAL 104 - H ARG 103 far 0 95 0 - 4.9-5.5 HB3 GLU 125 - H ARG 103 far 0 89 0 - 5.3-12.8 HG LEU 122 - H ARG 103 far 0 87 0 - 5.5-7.2 QB ARG 123 - H ILE 100 far 0 77 0 - 5.7-9.2 HG LEU 122 - H ILE 100 far 0 83 0 - 6.4-10.5 QB ARG 123 - H ARG 103 far 0 81 0 - 6.8-9.6 HB3 PRO 126 - H ARG 103 far 0 60 0 - 6.9-16.6 HB VAL 104 - H ILE 100 far 0 92 0 - 7.4-8.7 QB ARG 46 - H TRP 72 far 0 55 0 - 7.4-9.8 HB3 PRO 126 - H ILE 100 far 0 57 0 - 8.3-15.8 HB2 LEU 93 - H ARG 103 far 0 78 0 - 8.6-9.7 HB2 LEU 65 - H TRP 72 far 0 93 0 - 8.8-10.6 HG LEU 118 - H ARG 103 far 0 87 0 - 9.2-10.2 Violated in 20 structures by 0.92 A. Peak 242 from n15no.peaks (1.44, 7.36, 117.12 ppm; 3.01 A): 1 out of 7 assignments used, quality = 0.94: QB ALA 102 + H ARG 103 OK 94 100 100 94 2.8-2.9 1794=79, 2.9/230=46...(5) QB ALA 55 - H ILE 400 far 0 95 0 - 4.0-5.5 QB ALA 102 - H ILE 100 far 0 98 0 - 4.6-5.0 QB ALA 42 - H TRP 72 far 0 95 0 - 6.2-8.2 QB ALA 55 - H ARG 403 far 0 97 0 - 6.3-8.2 HB3 LEU 118 - H ARG 103 far 0 76 0 - 7.2-8.4 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 6 assignments used, quality = 0.92: QG GLU 99 + H ILE 100 OK 92 93 100 98 1.7-2.8 2.1/3453=62, 3450=55...(8) QG GLU 99 - H ARG 103 far 0 90 0 - 5.4-6.4 HG2 GLN 101 - H ARG 103 far 0 75 0 - 5.8-6.0 HG2 GLN 101 - H ILE 100 far 0 78 0 - 6.6-6.9 HB2 LEU 87 - H TRP 72 far 0 58 0 - 7.3-7.7 HG2 GLU 67 - H TRP 72 far 0 65 0 - 7.8-8.5 Violated in 0 structures by 0.00 A. Peak 244 from n15no.peaks (3.57, 7.36, 117.12 ppm; 4.04 A increased from 3.80 A): 1 out of 2 assignments used, quality = 0.96: HA GLN 101 + H ARG 103 OK 96 97 100 99 3.7-4.0 3522=75, 3.6/230=66...(8) HA GLN 101 - H ILE 100 far 0 94 0 - 4.9-5.1 Violated in 0 structures by 0.00 A. Peak 245 from n15no.peaks (3.82, 7.36, 117.12 ppm; 4.01 A): 0 out of 14 assignments used, quality = 0.00: HD2 PRO 97 - H ILE 100 far 0 97 0 - 4.8-5.3 QA GLY 128 - H ARG 103 far 0 93 0 - 4.9-14.7 HA VAL 104 - H ARG 103 far 0 65 0 - 5.1-5.4 HD3 PRO 98 - H ILE 100 far 0 94 0 - 5.8-6.2 HA ARG 66 - H TRP 72 far 0 65 0 - 7.7-8.6 HA GLU 54 - H ILE 400 far 0 97 0 - 8.1-11.2 HD2 PRO 40 - H TRP 72 far 0 72 0 - 8.5-9.2 HD3 PRO 98 - H ARG 103 far 0 97 0 - 8.5-9.1 HA VAL 104 - H ILE 100 far 0 62 0 - 8.7-9.6 QA GLY 128 - H ILE 100 far 0 90 0 - 8.8-16.0 HD2 PRO 126 - H ARG 103 far 0 100 0 - 8.9-15.0 HD2 PRO 97 - H ARG 103 far 0 99 0 - 9.1-9.7 HD2 PRO 126 - H ILE 100 far 0 99 0 - 9.4-15.8 HA GLU 54 - H ILE 100 far 0 97 0 - 9.4-12.8 Violated in 20 structures by 0.34 A. Peak 246 from n15no.peaks (2.60, 7.36, 117.12 ppm; 4.15 A): 1 out of 4 assignments used, quality = 0.75: HB2 PRO 97 + H ILE 100 OK 75 77 100 97 3.8-4.2 2.3/3418=63, 3416=45...(6) HB2 CYS 69 - H TRP 72 far 0 95 0 - 4.6-5.1 HD3 ARG 44 - H TRP 72 far 0 94 0 - 6.1-7.8 HB2 PRO 97 - H ARG 103 far 0 81 0 - 7.9-8.5 Violated in 2 structures by 0.00 A. Peak 247 from n15no.peaks (3.11, 7.34, 117.18 ppm; 4.06 A): 1 out of 1 assignment used, quality = 0.90: HA CYS 69 + H TRP 72 OK 90 100 100 90 3.3-3.6 2553/228=43, 2538=42...(6) 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 - 6.7-6.9 QE PHE 47 - HE1 TRP 72 far 0 100 0 - 7.1-8.5 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 2 assignments used, quality = 1.00: HD1 TRP 72 + HE1 TRP 72 OK 100 100 100 100 2.6-2.6 2.6=100 HZ PHE 47 - HE1 TRP 72 far 0 100 0 - 8.6-10.0 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 - 8.8-9.5 Violated in 20 structures by 3.84 A. Peak 251 from n15no.peaks (2.75, 10.32, 129.30 ppm; 4.71 A): 1 out of 4 assignments used, quality = 0.91: QB PRO 40 + HE1 TRP 72 OK 91 95 100 97 3.0-4.4 1567/2.6=68, ~221=55...(6) HB3 TRP 72 - HE1 TRP 72 far 0 93 0 - 4.9-5.0 HA ARG 44 - HE1 TRP 72 far 0 90 0 - 5.6-6.9 HD3 ARG 78 - HE1 TRP 72 far 0 76 0 - 9.5-12.6 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: HG2 GLU 41 - HE1 TRP 72 far 0 85 0 - 5.7-8.5 HB2 LEU 87 - HE1 TRP 72 far 0 57 0 - 8.3-9.5 Violated in 20 structures by 2.06 A. Peak 253 from n15no.peaks (2.59, 10.32, 129.30 ppm; 4.75 A): 1 out of 3 assignments used, quality = 0.78: HD3 ARG 44 + HE1 TRP 72 OK 78 78 100 100 2.3-4.5 186/2.8=57, ~185=55...(11) HB2 CYS 69 - HE1 TRP 72 far 0 92 0 - 6.5-7.7 HG2 MET 83 - HE1 TRP 72 far 0 98 0 - 9.3-11.6 Violated in 0 structures by 0.00 A. Peak 255 from n15no.peaks (1.34, 10.32, 129.30 ppm; 5.01 A): 1 out of 1 assignment used, quality = 0.78: ?HB3 LEU 73 + HE1 TRP 72 OK 78 83 100 94 4.1-5.1 191/2.8=94 Violated in 3 structures by 0.00 A. Peak 256 from n15no.peaks (1.52, 10.32, 129.30 ppm; 5.17 A): 1 out of 3 assignments used, quality = 0.83: HB2 ARG 44 + HE1 TRP 72 OK 83 89 95 98 3.4-5.2 3.6/253=68, 3.0/263=64...(7) HB3 LEU 68 - HE1 TRP 72 far 0 100 0 - 9.7-12.4 Violated in 4 structures by 0.01 A. Peak 258 from n15no.peaks (1.61, 10.32, 129.30 ppm; 5.13 A): 1 out of 5 assignments used, quality = 0.22: ?HB3 LEU 73 + HE1 TRP 72 OK 22 46 100 47 4.1-5.1 125/5.3=34, 2635/5.3=19 QB ALA 43 - HE1 TRP 72 far 0 99 0 - 5.9-7.5 QG ARG 74 - HE1 TRP 72 far 0 60 0 - 6.5-7.5 HG LEU 45 - HE1 TRP 72 far 0 100 0 - 7.1-11.9 QG ARG 48 - HE1 TRP 72 far 0 100 0 - 7.4-10.2 Violated in 0 structures by 0.00 A. Peak 259 from n15no.peaks (0.89, 10.32, 129.30 ppm; 5.05 A increased from 4.48 A): 1 out of 4 assignments used, quality = 0.94: ?HB3 LEU 73 + HE1 TRP 72 OK 94 100 100 94 4.1-5.1 193/2.8=94 QD2 LEU 86 - HE1 TRP 72 far 0 100 0 - 6.8-12.2 QG2 VAL 77 - HE1 TRP 72 far 0 99 0 - 7.6-8.6 QG1 VAL 77 - HE1 TRP 72 far 0 98 0 - 8.5-10.2 Violated in 1 structures by 0.00 A. Peak 260 from n15no.peaks (0.68, 10.32, 129.30 ppm; 5.11 A increased from 4.54 A): 1 out of 2 assignments used, quality = 0.86: ?HB3 LEU 73 + HE1 TRP 72 OK 86 91 100 94 4.1-5.1 194/2.8=94 QD1 LEU 86 - HE1 TRP 72 far 0 92 0 - 8.0-10.6 Violated in 0 structures by 0.00 A. Peak 261 from n15no.peaks (0.29, 10.32, 129.30 ppm; 5.07 A increased from 4.77 A): 2 out of 3 assignments used, quality = 0.64: ?HB3 LEU 73 + HE1 TRP 72 OK 40 41 100 99 4.1-5.1 195/2.8=94, 206/5.0=78...(5) HB3 ARG 44 + HE1 TRP 72 OK 39 100 40 99 3.2-6.5 1.8/256=78, 3.6/253=65...(6) QD1 LEU 73 - HE1 TRP 72 far 0 98 0 - 6.0-6.4 Violated in 0 structures by 0.00 A. Peak 262 from n15no.peaks (-0.64, 10.32, 129.30 ppm; 5.03 A): 0 out of 1 assignment used, quality = 0.00: QD2 LEU 73 - HE1 TRP 72 far 0 100 0 - 5.8-6.5 Violated in 20 structures by 1.16 A. Peak 263 from n15no.peaks (-0.75, 10.32, 129.30 ppm; 5.40 A): 1 out of 1 assignment used, quality = 1.00: HG3 ARG 44 + HE1 TRP 72 OK 100 100 100 100 3.2-5.3 3.0/253=80, 3.0/256=73...(10) Violated in 3 structures by 0.00 A. Peak 264 from n15no.peaks (1.79, 10.32, 129.30 ppm; 4.94 A): 0 out of 6 assignments used, quality = 0.00: HB3 GLU 41 - HE1 TRP 72 far 12 99 13 - 4.5-8.2 QE MET 83 - HE1 TRP 72 far 0 90 0 - 6.6-8.4 HG LEU 87 - HE1 TRP 72 far 0 85 0 - 6.7-7.0 QB ARG 48 - HE1 TRP 72 far 0 99 0 - 7.5-11.6 HB3 ARG 74 - HE1 TRP 72 far 0 99 0 - 9.2-10.0 HG LEU 86 - HE1 TRP 72 far 0 90 0 - 9.3-12.7 Violated in 15 structures by 0.53 A. Peak 265 from n15no.peaks (2.71, 6.72, 111.66 ppm; 3.87 A): 1 out of 4 assignments used, quality = 0.99: HG2 GLN 71 + HE22 GLN 71 OK 99 99 100 100 3.4-3.5 3.5=100 HA ARG 44 - HE22 GLN 71 far 0 83 0 - 8.0-10.0 HG2 GLN 64 - HE22 GLN 71 far 0 95 0 - 8.3-10.4 QB PRO 40 - HE22 GLN 71 far 0 76 0 - 8.5-11.0 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 2.1-2.2 3.5=100 HA ARG 44 - HE21 GLN 71 far 0 83 0 - 7.4-9.8 QB PRO 40 - HE21 GLN 71 far 0 76 0 - 8.0-10.5 HG2 GLN 64 - HE21 GLN 71 far 0 95 0 - 8.5-9.9 Violated in 0 structures by 0.00 A. Peak 267 from n15no.peaks (2.42, 6.72, 111.66 ppm; 4.18 A increased from 3.93 A): 1 out of 1 assignment used, quality = 0.71: HG3 GLN 71 + HE22 GLN 71 OK 71 71 100 100 3.7-4.0 3.5=100 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 4 assignments used, quality = 0.99: HG3 GLU 67 + HE22 GLN 71 OK 99 100 100 99 2.6-3.9 270/1.7=81, 2467=62...(7) HB2 GLN 64 - HE22 GLN 71 far 0 63 0 - 6.1-8.2 HG3 GLU 114 - HE22 GLN 371 far 0 92 0 - 7.6-12.8 HB2 PRO 38 - HE22 GLN 71 far 0 96 0 - 8.0-13.6 Violated in 0 structures by 0.00 A. Peak 269 from n15no.peaks (2.43, 7.86, 111.66 ppm; 3.70 A): 1 out of 1 assignment used, quality = 0.85: HG3 GLN 71 + HE21 GLN 71 OK 85 85 100 100 2.8-3.4 3.5=100 Violated in 0 structures by 0.00 A. Peak 270 from n15no.peaks (2.25, 7.86, 111.66 ppm; 3.80 A): 1 out of 4 assignments used, quality = 0.99: HG3 GLU 67 + HE21 GLN 71 OK 99 100 100 99 2.2-2.9 2469=70, 268/1.7=69...(7) HB2 GLN 64 - HE21 GLN 71 far 0 63 0 - 6.3-7.9 HG3 GLU 114 - HE21 GLN 371 far 0 92 0 - 7.8-12.6 HB2 PRO 38 - HE21 GLN 71 far 0 96 0 - 8.9-14.3 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 1.8-2.6 2624=78, 2.5/275=66...(10) QB PRO 40 - H GLN 71 far 0 76 0 - 6.3-8.0 HA ARG 44 - H GLN 71 far 0 83 0 - 6.5-7.8 Violated in 0 structures by 0.00 A. Peak 272 from n15no.peaks (2.44, 8.31, 118.84 ppm; 3.83 A increased from 3.60 A): 1 out of 2 assignments used, quality = 0.94: HG3 GLN 71 + H GLN 71 OK 94 95 100 100 2.6-3.7 2628=87, 1.8/271=85...(7) HG2 GLU 113 - H GLN 371 far 0 60 0 - 7.7-13.2 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 3 assignments used, quality = 0.87: HD3 ARG 70 + H GLN 71 OK 87 97 90 100 3.4-4.3 3.2/276=79, 1.8/274=78...(8) HD3 PRO 75 - H GLN 71 far 0 71 0 - 4.6-5.3 HD2 ARG 44 - H GLN 71 far 0 57 0 - 8.9-11.1 Violated in 0 structures by 0.00 A. Peak 274 from n15no.peaks (3.25, 8.31, 118.84 ppm; 4.49 A): 1 out of 4 assignments used, quality = 0.72: HD2 ARG 70 + H GLN 71 OK 72 81 90 100 2.1-3.0 3.2/276=80, 1.8/273=78...(9) HB2 PHE 47 - H GLN 71 far 0 73 0 - 5.7-8.2 HA LEU 73 - H GLN 71 far 0 93 0 - 7.1-7.5 QD ARG 46 - H GLN 71 far 0 100 0 - 7.5-11.3 Violated in 0 structures by 0.00 A. Peak 275 from n15no.peaks (2.13, 8.31, 118.84 ppm; 3.08 A): 1 out of 4 assignments used, quality = 0.96: QB GLN 71 + H GLN 71 OK 96 97 100 99 2.3-2.7 3.2=87, 2.5/271=50...(9) QB GLU 67 - H GLN 71 far 0 98 0 - 5.0-6.0 HB3 GLN 64 - H GLN 71 far 0 97 0 - 8.7-10.3 HG3 PRO 40 - H GLN 71 far 0 83 0 - 9.2-10.9 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 4 assignments used, quality = 0.68: QB ARG 70 + H GLN 71 OK 68 71 100 96 2.4-3.0 4.0=58, 3.2/222=48...(9) QG PRO 75 - H GLN 71 far 0 89 0 - 5.3-6.3 QB GLU 76 - H GLN 71 far 0 95 0 - 8.6-9.3 HB2 GLU 113 - H GLN 371 far 0 95 0 - 9.2-13.1 Violated in 0 structures by 0.00 A. Peak 277 from n15no.peaks (0.75, 8.31, 118.84 ppm; 5.24 A increased from 4.66 A): 1 out of 5 assignments used, quality = 0.93: QD1 LEU 84 + H GLN 71 OK 93 93 100 100 4.3-5.2 2996/3.6=84, 8321/222=80...(8) QD1 LEU 87 - H GLN 71 far 0 93 0 - 5.7-6.9 QD1 LEU 65 - H GLN 71 far 0 100 0 - 8.9-9.8 QD2 LEU 45 - H GLN 71 far 0 73 0 - 9.8-12.4 Violated in 2 structures by 0.00 A. Peak 278 from n15no.peaks (0.97, 8.31, 118.84 ppm; 5.39 A increased from 4.54 A): 1 out of 4 assignments used, quality = 0.91: QD2 LEU 68 + H GLN 71 OK 91 100 93 98 4.4-5.5 809/2516=85, 2507/271=71...(4) QD2 LEU 87 - H GLN 71 far 0 60 0 - 7.7-8.5 HG LEU 65 - H GLN 71 far 0 99 0 - 8.5-10.6 Violated in 2 structures by 0.01 A. Peak 279 from n15no.peaks (2.13, 7.86, 111.66 ppm; 3.98 A): 2 out of 4 assignments used, quality = 0.99: QB GLN 71 + HE21 GLN 71 OK 97 97 100 100 3.0-3.5 3.9=100 QB GLU 67 + HE21 GLN 71 OK 48 98 50 98 2.8-4.6 2.5/270=69, 2.5/2473=58...(7) HB3 GLN 64 - HE21 GLN 71 far 0 97 0 - 6.2-8.0 QB GLU 114 - HE21 GLN 371 far 0 89 0 - 9.3-13.6 Violated in 0 structures by 0.00 A. Peak 280 from n15no.peaks (2.13, 6.72, 111.66 ppm; 4.11 A): 1 out of 4 assignments used, quality = 0.97: QB GLN 71 + HE22 GLN 71 OK 97 97 100 100 3.7-4.0 3.9=100 QB GLU 67 - HE22 GLN 71 far 5 98 5 - 3.9-5.6 HB3 GLN 64 - HE22 GLN 71 far 0 97 0 - 6.1-8.4 QB GLU 114 - HE22 GLN 371 far 0 89 0 - 9.1-13.7 Violated in 1 structures by 0.00 A. Peak 281 from n15no.peaks (0.97, 6.72, 111.66 ppm; 4.69 A): 1 out of 2 assignments used, quality = 0.97: QD2 LEU 68 + HE22 GLN 71 OK 97 100 100 97 2.4-3.9 282/1.7=71, 2507/3.5=56...(5) HG LEU 65 - HE22 GLN 71 far 0 99 0 - 9.4-11.2 Violated in 0 structures by 0.00 A. Peak 282 from n15no.peaks (0.97, 7.86, 111.66 ppm; 5.03 A): 1 out of 3 assignments used, quality = 0.99: QD2 LEU 68 + HE21 GLN 71 OK 99 100 100 100 2.5-4.1 281/1.7=88, 2507/3.5=64...(6) HG LEU 65 - HE21 GLN 71 far 0 99 0 - 8.7-10.5 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 3 assignments used, quality = 0.88: QD1 LEU 73 + H TRP 72 OK 84 85 100 99 3.1-3.7 1928/315=71, 1926=64...(7) ?HB3 LEU 73 + H TRP 72 OK 26 42 83 75 4.3-5.4 195/8.8=35, 261/7.6=23...(8) HB3 ARG 44 - H TRP 72 far 0 100 0 - 5.9-8.3 Violated in 0 structures by 0.00 A. Peak 284 from n15no.peaks (-0.08, 7.36, 117.12 ppm; 5.50 A increased from 4.86 A): 1 out of 2 assignments used, quality = 0.46: QD2 LEU 96 + H ILE 100 OK 46 98 48 100 5.0-6.0 2.1/234=87, 3472/3488=87...(9) QD2 LEU 96 - H ARG 103 far 0 100 0 - 6.3-7.7 Violated in 9 structures by 0.17 A. Peak 285 from n15no.peaks (1.76, 8.31, 118.84 ppm; 4.29 A increased from 4.03 A): 1 out of 6 assignments used, quality = 0.94: HG2 ARG 70 + H GLN 71 OK 94 95 100 100 1.8-4.1 2.5/276=85, 5.0=64...(9) QB LEU 84 - H GLN 71 far 0 100 0 - 6.8-7.9 QE MET 83 - H GLN 71 far 0 90 0 - 6.9-8.1 QD LYS 80 - H GLN 71 far 0 90 0 - 7.9-10.1 QB ARG 48 - H GLN 71 far 0 71 0 - 9.6-11.6 Violated in 0 structures by 0.00 A. Peak 286 from n15no.peaks (1.57, 8.31, 118.84 ppm; 4.17 A): 0 out of 3 assignments used, quality = 0.00: QG ARG 74 - H GLN 71 far 0 93 0 - 4.6-5.6 QG ARG 66 - H GLN 71 far 0 85 0 - 6.5-7.5 Violated in 20 structures by 0.66 A. Peak 287 from n15no.peaks (4.73, 7.94, 115.44 ppm; 3.43 A): 0 out of 0 assignments used, quality = 0.00: Peak 288 from n15no.peaks (3.78, 7.94, 115.44 ppm; 4.12 A): 0 out of 2 assignments used, quality = 0.00: HA VAL 104 - H GLY 128 far 0 85 0 - 5.6-17.4 HA GLU 113 - H GLY 128 far 0 83 0 - 9.9-26.5 Violated in 20 structures by 6.11 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 2.3-2.7 290=100, 4.6/753=33...(12) H ARG 48 - H LEU 73 far 0 76 0 - 9.0-10.4 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 2.3-2.7 289=98, 753/4.6=33...(12) H ARG 70 - H ARG 74 far 0 60 0 - 4.3-5.5 H GLU 41 - H ARG 74 far 0 63 0 - 8.3-9.6 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 = 0.97: H TRP 72 + H ARG 74 OK 97 100 100 98 2.9-3.2 315/290=58, 2671/3.0=57...(8) HZ2 TRP 72 - H ARG 74 far 0 93 0 - 7.4-8.1 QE PHE 47 - H ARG 74 far 0 87 0 - 8.0-9.0 Violated in 0 structures by 0.00 A. Peak 292 from n15no.peaks (9.83, 8.35, 112.81 ppm; 5.42 A increased from 4.81 A): 1 out of 1 assignment used, quality = 1.00: H GLU 76 + H ARG 74 OK 100 100 100 100 5.1-5.2 305=100, 311/994=78...(6) 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 2.1-2.3 295=100, 1027/1737=41...(8) H LEU 84 - H VAL 77 far 0 68 0 - 7.8-8.7 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 = 0.97: H GLU 76 + H VAL 77 OK 97 100 100 97 2.3-2.5 307=77, 3.2/1017=37...(8) Violated in 0 structures by 0.00 A. Peak 295 from n15no.peaks (7.78, 8.03, 122.12 ppm; 2.90 A): 1 out of 1 assignment used, quality = 0.98: H VAL 77 + H ARG 78 OK 98 100 100 98 2.1-2.3 293=86, 1737/1027=38...(8) Violated in 0 structures by 0.00 A. Peak 296 from n15no.peaks (9.83, 8.03, 122.12 ppm; 4.50 A increased from 4.00 A): 1 out of 1 assignment used, quality = 1.00: H GLU 76 + H ARG 78 OK 100 100 100 100 3.8-4.3 306=100, 294/295=86...(8) Violated in 0 structures by 0.00 A. Peak 297 from n15no.peaks (8.53, 8.03, 122.12 ppm; 4.70 A): 1 out of 1 assignment used, quality = 0.98: H SER 79 + H ARG 78 OK 98 98 100 100 4.2-4.3 4.6=100 Violated in 0 structures by 0.00 A. Peak 298 from n15no.peaks (4.62, 8.03, 122.12 ppm; 3.94 A): 1 out of 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; 4.58 A): 1 out of 1 assignment used, quality = 0.93: HA GLU 76 + H ARG 78 OK 93 95 100 99 4.1-4.5 3.6/295=82, 3.0/306=70...(4) Violated in 0 structures by 0.00 A. Peak 301 from n15no.peaks (3.99, 8.03, 122.12 ppm; 4.92 A): 0 out of 2 assignments used, quality = 0.00: HD2 PRO 75 - H ARG 78 far 0 100 0 - 6.6-6.9 HB3 SER 79 - H ARG 78 far 0 100 0 - 6.7-7.0 Violated in 20 structures by 1.18 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; 5.50 A increased from 5.12 A): 0 out of 3 assignments used, quality = 0.00: HD2 PRO 75 - H VAL 77 far 2 100 3 - 5.6-5.9 HB3 SER 79 - H VAL 77 far 0 100 0 - 8.7-9.1 HA GLN 71 - H VAL 77 far 0 90 0 - 9.2-10.4 Violated in 20 structures by 0.18 A. Peak 305 from n15no.peaks (8.35, 9.83, 119.07 ppm; 5.24 A): 1 out of 1 assignment used, quality = 1.00: H ARG 74 + H GLU 76 OK 100 100 100 100 5.1-5.2 292=91, 994/311=74...(6) Violated in 1 structures by 0.00 A. Peak 306 from n15no.peaks (8.03, 9.83, 119.07 ppm; 4.26 A): 1 out of 2 assignments used, quality = 1.00: H ARG 78 + H GLU 76 OK 100 100 100 100 3.8-4.3 296=85, 295/294=81...(8) H LEU 84 - H GLU 76 far 0 87 0 - 7.5-8.5 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 2.3-2.5 294=100, 1017/3.2=45...(8) 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 3.0-3.1 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 - 9.8-10.7 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 = 0.98: HD2 PRO 75 + H GLU 76 OK 98 100 100 98 3.2-3.7 1.8/311=77, 2.2/2719=65...(5) HA GLN 71 - H GLU 76 far 0 73 0 - 6.8-8.3 HB3 SER 79 - H GLU 76 far 0 99 0 - 9.3-9.8 Violated in 0 structures by 0.00 A. Peak 311 from n15no.peaks (3.20, 9.83, 119.07 ppm; 4.44 A): 1 out of 2 assignments used, quality = 0.82: HD3 PRO 75 + H GLU 76 OK 82 83 100 99 4.2-4.4 1.8/310=79, 2.2/2719=66...(7) QD ARG 74 - H GLU 76 far 17 100 18 - 4.3-5.4 Violated in 2 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 2 assignments used, quality = 0.97: HD2 PRO 75 + H ARG 74 OK 97 100 98 100 3.7-3.9 2706=89, 1.8/994=86...(11) HA GLN 71 - H ARG 74 far 14 90 15 - 3.8-4.7 Violated in 1 structures by 0.02 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 1.9-3.5 2610=97, 319/290=41...(11) 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 = 0.90: H TRP 72 + H LEU 73 OK 90 97 100 93 2.3-2.7 226=46, 228/750=34...(11) Violated in 0 structures by 0.00 A. Peak 316 from n15no.peaks (7.15, 7.99, 115.01 ppm; 4.51 A increased from 4.24 A): 1 out of 1 assignment used, quality = 0.59: HD1 TRP 72 + H LEU 73 OK 59 63 100 94 3.8-4.4 3.9/750=61, 3.9/2646=55...(4) 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 3.6-3.6 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 = 0.83: HA ARG 70 + H LEU 73 OK 83 98 100 85 3.6-4.2 2610/290=64...(3) Violated in 0 structures by 0.00 A. Peak 320 from n15no.peaks (8.23, 8.54, 115.25 ppm; 4.70 A increased from 4.42 A): 1 out of 1 assignment used, quality = 0.97: H MET 83 + H SER 79 OK 97 97 100 99 4.3-4.6 349=96, 4.5/1031=54...(5) Violated in 0 structures by 0.00 A. Peak 321 from n15no.peaks (8.01, 8.54, 115.25 ppm; 4.55 A increased from 4.28 A): 1 out of 1 assignment used, quality = 0.83: H ARG 78 + H SER 79 OK 83 83 100 100 4.2-4.3 4.6=98, 3.0/328=87...(9) Violated in 0 structures by 0.00 A. Peak 322 from n15no.peaks (7.86, 8.54, 115.25 ppm; 4.00 A): 0 out of 2 assignments used, quality = 0.00: H GLN 82 - H SER 79 far 0 97 0 - 4.7-5.0 H GLU 85 - H SER 79 far 0 96 0 - 8.1-8.7 Violated in 20 structures by 0.94 A. Peak 323 from n15no.peaks (9.08, 8.54, 115.25 ppm; 4.92 A): 1 out of 1 assignment used, quality = 0.97: H LYS 80 + H SER 79 OK 97 97 100 100 4.6-4.6 4.6=100 Violated in 0 structures by 0.00 A. Peak 324 from n15no.peaks (7.59, 8.54, 115.25 ppm; 5.24 A): 0 out of 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; 3.49 A): 1 out of 2 assignments used, quality = 0.90: HB3 SER 79 + H SER 79 OK 90 97 100 93 3.2-3.5 3.6=89, 1.8/330=36 HD2 PRO 75 - H SER 79 far 0 95 0 - 9.3-9.8 Violated in 0 structures by 0.00 A. Peak 327 from n15no.peaks (4.44, 8.54, 115.25 ppm; 3.43 A): 2 out of 3 assignments used, quality = 1.00: HA SER 79 + H SER 79 OK 100 100 100 100 2.8-2.9 3.0=100 HB2 SER 79 + H SER 79 OK 96 100 100 96 2.1-3.3 3.6=84, 1.8/326=70, 331/4.6=10 HA VAL 77 - H SER 79 far 0 89 0 - 7.0-7.1 Violated in 0 structures by 0.00 A. Peak 328 from n15no.peaks (4.61, 8.54, 115.25 ppm; 3.24 A): 1 out of 1 assignment used, quality = 0.65: HA ARG 78 + H SER 79 OK 65 68 100 96 2.7-2.9 3.6=75, 3.0/1035=45...(7) Violated in 0 structures by 0.00 A. Peak 329 from n15no.peaks (8.70, 9.09, 119.98 ppm; 4.61 A): 1 out of 2 assignments used, quality = 1.00: H GLU 81 + H LYS 80 OK 100 100 100 100 2.7-2.8 334=100, 1049/4.0=67...(9) H GLU 81 - H LYS 380 far 0 100 0 - 9.3-13.2 Violated in 0 structures by 0.00 A. Peak 330 from n15no.peaks (4.44, 8.54, 115.25 ppm; 3.43 A): 2 out of 3 assignments used, quality = 1.00: HA SER 79 + H SER 79 OK 100 100 100 100 2.8-2.9 3.0=100 HB2 SER 79 + H SER 79 OK 96 100 100 96 2.1-3.3 3.6=84, 1.8/326=70, 331/4.6=10 HA VAL 77 - H SER 79 far 0 89 0 - 7.0-7.1 Violated in 0 structures by 0.00 A. Peak 331 from n15no.peaks (4.44, 9.09, 119.98 ppm; 4.05 A): 2 out of 3 assignments used, quality = 1.00: HA SER 79 + H LYS 80 OK 100 100 100 100 2.2-2.3 3.6=100 HB2 SER 79 + H LYS 80 OK 60 100 60 99 3.0-4.2 4.1=99, 330/4.6=22...(4) HA VAL 77 - H LYS 80 far 0 89 0 - 9.1-9.4 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 2 assignments used, quality = 1.00: HB3 SER 79 + H LYS 80 OK 100 100 100 100 2.9-3.2 4.1=100 HD2 PRO 75 - H LYS 80 far 0 100 0 - 7.4-8.1 Violated in 0 structures by 0.00 A. Peak 333 from n15no.peaks (3.79, 9.09, 119.98 ppm; 4.57 A): 1 out of 3 assignments used, quality = 1.00: HA LYS 80 + H LYS 80 OK 100 100 100 100 2.8-2.9 2.9=100 HA LEU 84 - H LYS 80 far 0 78 0 - 7.2-8.0 HA ARG 66 - H LYS 80 far 0 92 0 - 9.3-10.3 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 2.7-2.8 329=69, 4.0/1049=54...(9) H LYS 80 - H GLU 381 far 0 100 0 - 9.3-13.2 Violated in 0 structures by 0.00 A. Peak 335 from n15no.peaks (7.86, 8.71, 116.92 ppm; 3.45 A): 1 out of 4 assignments used, quality = 0.96: H GLN 82 + H GLU 81 OK 96 97 100 99 2.4-2.7 339=82, 2911/1052=41...(11) H GLU 85 - H GLU 81 far 0 96 0 - 4.8-5.7 H GLN 82 - H GLU 381 far 0 97 0 - 8.4-12.0 H GLU 85 - H GLU 381 far 0 96 0 - 9.1-13.2 Violated in 0 structures by 0.00 A. Peak 336 from n15no.peaks (8.25, 8.71, 116.92 ppm; 4.71 A): 1 out of 1 assignment used, quality = 0.94: H MET 83 + H GLU 81 OK 94 95 100 100 4.5-4.7 350=89, 347/335=78...(5) Violated in 0 structures by 0.00 A. Peak 337 from n15no.peaks (8.04, 8.71, 116.92 ppm; 5.06 A): 1 out of 2 assignments used, quality = 0.93: H LEU 84 + H GLU 81 OK 93 97 100 96 4.8-5.0 2917/2.9=73, 353/336=66 H ARG 78 - H GLU 81 far 0 97 0 - 8.4-8.7 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 = 0.98: H MET 83 + H GLN 82 OK 98 99 100 99 2.5-2.6 347=96, 336/335=32...(5) Violated in 0 structures by 0.00 A. Peak 339 from n15no.peaks (8.72, 7.85, 118.66 ppm; 3.61 A): 1 out of 2 assignments used, quality = 0.96: H GLU 81 + H GLN 82 OK 96 97 100 100 2.4-2.7 335=93, 1052/2911=44...(11) H GLU 81 - H GLN 382 far 0 97 0 - 8.4-12.0 Violated in 0 structures by 0.00 A. Peak 340 from n15no.peaks (8.56, 7.85, 118.66 ppm; 3.98 A): 0 out of 1 assignment used, quality = 0.00: H SER 79 - H GLN 82 far 0 93 0 - 4.7-5.0 Violated in 20 structures by 1.00 A. Peak 341 from n15no.peaks (3.94, 7.85, 118.66 ppm; 3.54 A): 1 out of 1 assignment used, quality = 0.96: HA GLN 82 + H GLN 82 OK 96 96 100 100 2.8-2.9 2.9=100 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 2 assignments used, quality = 0.79: HA SER 79 + H GLN 82 OK 68 100 98 70 4.4-4.6 2877/1054=35, 344/335=34...(4) HB2 SER 79 + H GLN 82 OK 34 100 100 34 3.4-4.2 3034/3040=20, 344/335=17 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; 4.82 A increased from 3.85 A): 2 out of 3 assignments used, quality = 0.99: HA SER 79 + H GLU 81 OK 98 100 100 98 4.5-4.7 3.0/346=78, 3.6/334=71...(5) HB2 SER 79 + H GLU 81 OK 49 100 50 99 4.4-5.3 1.8/346=94, 4.1/334=64...(4) HB2 SER 79 - H GLU 381 far 0 100 0 - 8.9-14.3 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 2 assignments used, quality = 1.00: HA GLU 81 + H GLU 81 OK 100 100 100 100 2.8-2.8 2.9=100 HA GLU 81 - H GLU 381 far 0 100 0 - 7.0-10.8 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 5 assignments used, quality = 0.72: HB3 SER 79 + H GLU 81 OK 72 89 100 81 3.3-3.8 4.1/334=46, 2846=37...(4) HA GLN 82 - H GLU 81 far 0 65 0 - 5.0-5.3 HA GLN 82 - H GLU 381 far 0 65 0 - 8.3-12.3 HD2 PRO 75 - H GLU 81 far 0 83 0 - 8.5-9.4 HB3 SER 79 - H GLU 381 far 0 89 0 - 9.0-12.8 Violated in 1 structures by 0.00 A. Peak 347 from n15no.peaks (7.86, 8.24, 119.02 ppm; 3.25 A): 1 out of 2 assignments used, quality = 0.87: H GLN 82 + H MET 83 OK 87 97 100 90 2.5-2.6 338=74, 335/350=26...(5) H GLU 85 - H MET 83 far 0 96 0 - 3.8-4.3 Violated in 0 structures by 0.00 A. Peak 348 from n15no.peaks (8.05, 8.24, 119.02 ppm; 3.31 A): 1 out of 2 assignments used, quality = 0.99: H LEU 84 + H MET 83 OK 99 100 100 99 2.5-2.7 353=85, 1078/4.0=36...(14) H ARG 78 - H MET 83 far 0 68 0 - 6.0-6.5 Violated in 0 structures by 0.00 A. Peak 349 from n15no.peaks (8.53, 8.24, 119.02 ppm; 4.66 A): 1 out of 2 assignments used, quality = 0.97: H SER 79 + H MET 83 OK 97 98 100 99 4.3-4.6 320=93, 1031/4.5=53...(5) H LEU 89 - H MET 83 far 0 73 0 - 9.2-9.8 Violated in 1 structures by 0.00 A. Peak 350 from n15no.peaks (8.71, 8.24, 119.02 ppm; 4.80 A increased from 4.52 A): 1 out of 1 assignment used, quality = 1.00: H GLU 81 + H MET 83 OK 100 100 100 100 4.5-4.7 336=94, 335/347=84...(5) 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 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 352 from n15no.peaks (3.96, 8.24, 119.02 ppm; 3.93 A): 1 out of 1 assignment used, quality = 1.00: HA GLN 82 + H MET 83 OK 100 100 100 100 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 353 from n15no.peaks (8.25, 8.05, 118.79 ppm; 3.42 A): 1 out of 1 assignment used, quality = 0.94: H MET 83 + H LEU 84 OK 94 95 100 100 2.5-2.7 348=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 2 assignments used, quality = 0.99: H GLU 85 + H LEU 84 OK 99 100 100 99 2.8-3.1 355=90, 1087/1079=55...(8) H GLN 82 - H LEU 84 far 0 68 0 - 3.9-4.1 Violated in 0 structures by 0.00 A. Peak 355 from n15no.peaks (8.05, 7.87, 117.57 ppm; 3.37 A): 1 out of 2 assignments used, quality = 1.00: H LEU 84 + H GLU 85 OK 100 100 100 100 2.8-3.1 354=100, 1079/1087=58...(8) H ARG 78 - H GLU 85 far 0 68 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 356 from n15no.peaks (8.25, 7.87, 117.57 ppm; 4.69 A): 1 out of 1 assignment used, quality = 0.93: H MET 83 + H GLU 85 OK 93 95 100 98 3.8-4.3 353/354=82, 3.6/385=59...(6) Violated in 0 structures by 0.00 A. Peak 357 from n15no.peaks (7.57, 7.87, 117.57 ppm; 4.54 A): 1 out of 1 assignment used, quality = 0.92: H LEU 87 + H GLU 85 OK 92 100 93 100 4.1-4.6 363/360=75, 3017/3.6=56...(9) Violated in 1 structures by 0.00 A. Peak 358 from n15no.peaks (7.20, 7.87, 117.57 ppm; 3.48 A): 1 out of 2 assignments used, quality = 0.94: H LEU 86 + H GLU 85 OK 94 95 100 99 2.4-2.9 360=91, 363/357=33...(10) HZ PHE 47 - H GLU 85 far 0 76 0 - 8.1-8.9 Violated in 0 structures by 0.00 A. Peak 359 from n15no.peaks (7.57, 7.19, 118.75 ppm; 3.29 A): 1 out of 1 assignment used, quality = 1.00: H LEU 87 + H LEU 86 OK 100 100 100 100 2.5-2.9 363=94, 1108/1096=33...(13) Violated in 0 structures by 0.00 A. Peak 360 from n15no.peaks (7.88, 7.19, 118.75 ppm; 3.52 A): 1 out of 2 assignments used, quality = 1.00: H GLU 85 + H LEU 86 OK 100 100 100 100 2.4-2.9 358=94, 3.6/383=36...(10) H GLN 82 - H LEU 86 far 0 68 0 - 5.5-6.4 Violated in 0 structures by 0.00 A. Peak 361 from n15no.peaks (8.05, 7.19, 118.75 ppm; 4.61 A): 1 out of 1 assignment used, quality = 1.00: H LEU 84 + H LEU 86 OK 100 100 100 100 4.0-4.4 354/360=79, 3.0/383=69...(5) 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 = 0.99: H VAL 88 + H LEU 86 OK 99 100 100 100 4.0-4.5 364/359=79, 372/3.6=68...(10) Violated in 0 structures by 0.00 A. Peak 363 from n15no.peaks (7.20, 7.57, 121.37 ppm; 3.36 A): 1 out of 2 assignments used, quality = 1.00: H LEU 86 + H LEU 87 OK 100 100 100 100 2.5-2.9 359=100, 1096/1108=34...(13) HZ PHE 47 - H LEU 87 far 0 92 0 - 4.7-5.3 Violated in 0 structures by 0.00 A. Peak 364 from n15no.peaks (8.97, 7.57, 121.37 ppm; 3.45 A): 1 out of 1 assignment used, quality = 0.95: H VAL 88 + H LEU 87 OK 95 96 100 100 2.4-2.9 369=88, 1123/1104=38...(14) Violated in 0 structures by 0.00 A. Peak 365 from n15no.peaks (8.52, 8.96, 123.63 ppm; 3.66 A): 1 out of 2 assignments used, quality = 0.99: H LEU 89 + H VAL 88 OK 99 99 100 100 2.7-3.0 401=98, 1130/3.9=47...(7) H LEU 68 - H VAL 88 far 0 100 0 - 7.0-8.1 Violated in 0 structures by 0.00 A. Peak 366 from n15no.peaks (8.52, 7.57, 121.37 ppm; 4.63 A): 1 out of 2 assignments used, quality = 0.94: H LEU 89 + H LEU 87 OK 94 99 100 95 3.8-4.6 365/369=73, 3088/3.6=61 H LEU 68 - H LEU 87 far 0 100 0 - 9.1-9.8 Violated in 1 structures by 0.00 A. Peak 367 from n15no.peaks (7.74, 8.96, 123.63 ppm; 4.89 A): 1 out of 2 assignments used, quality = 1.00: H GLU 90 + H VAL 88 OK 100 100 100 100 4.1-4.8 405=100, 404/401=78...(7) H ALA 63 - H VAL 88 far 0 90 0 - 8.3-9.1 Violated in 0 structures by 0.00 A. Peak 368 from n15no.peaks (7.90, 8.96, 123.63 ppm; 5.23 A increased from 4.92 A): 2 out of 2 assignments used, quality = 0.93: H GLN 91 + H VAL 88 OK 81 85 100 95 4.6-5.1 4.6/405=58, 3155/3.0=53...(4) H GLU 85 + H VAL 88 OK 65 65 100 100 4.6-5.2 3.0/372=88, 3.6/3020=61...(8) Violated in 0 structures by 0.00 A. Peak 369 from n15no.peaks (7.57, 8.96, 123.63 ppm; 3.55 A): 1 out of 1 assignment used, quality = 1.00: H LEU 87 + H VAL 88 OK 100 100 100 100 2.4-2.9 364=96, 1104/1123=42...(14) 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 2 assignments used, quality = 0.99: H LEU 86 + H VAL 88 OK 92 100 93 100 4.0-4.5 362=82, 359/369=73...(10) HZ PHE 47 + H VAL 88 OK 92 92 100 100 3.2-4.3 321=84, 3153/3.0=71...(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 1 assignment used, quality = 1.00: HA LEU 87 + H VAL 88 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 372 from n15no.peaks (4.06, 8.96, 123.63 ppm; 4.03 A): 1 out of 3 assignments used, quality = 0.98: HA GLU 85 + H VAL 88 OK 98 98 100 100 3.4-3.9 3045=97, 3151/1121=60...(5) HA GLU 90 - H VAL 88 far 0 65 0 - 6.8-7.4 HA LEU 68 - H VAL 88 far 0 100 0 - 9.0-10.0 Violated in 0 structures by 0.00 A. Peak 373 from n15no.peaks (3.72, 8.96, 123.63 ppm; 3.72 A): 1 out of 1 assignment used, quality = 0.99: HA VAL 88 + H VAL 88 OK 99 99 100 100 2.7-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 374 from n15no.peaks (4.50, 7.57, 121.37 ppm; 3.71 A): 1 out of 1 assignment used, quality = 1.00: HA LEU 87 + H LEU 87 OK 100 100 100 100 2.8-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 375 from n15no.peaks (4.19, 7.57, 121.37 ppm; 4.22 A): 1 out of 2 assignments used, quality = 1.00: HA LEU 86 + H LEU 87 OK 100 100 100 100 3.5-3.6 3.6=100 HA GLU 67 - H LEU 87 far 0 71 0 - 9.4-10.3 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 1 assignment used, quality = 0.00: HA VAL 88 - H LEU 87 far 0 92 0 - 5.0-5.5 Violated in 20 structures by 1.31 A. Peak 377 from n15no.peaks (4.49, 7.19, 118.75 ppm; 5.45 A increased from 5.12 A): 1 out of 1 assignment used, quality = 0.99: HA LEU 87 + H LEU 86 OK 99 99 100 100 5.1-5.4 2.9/359=98, 847/1097=76...(4) Violated in 1 structures by 0.00 A. Peak 378 from n15no.peaks (4.20, 7.19, 118.75 ppm; 3.58 A): 1 out of 1 assignment used, quality = 1.00: HA LEU 86 + H LEU 86 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 380 from n15no.peaks (4.09, 7.19, 118.75 ppm; 4.05 A): 1 out of 2 assignments used, quality = 0.93: HA GLU 85 + H LEU 86 OK 93 93 100 100 3.5-3.5 3.6=100 HA ALA 63 - H LEU 386 far 0 93 0 - 10.0-12.2 Violated in 0 structures by 0.00 A. Peak 381 from n15no.peaks (3.96, 7.19, 118.75 ppm; 5.27 A increased from 4.68 A): 1 out of 3 assignments used, quality = 0.59: HA GLN 82 + H LEU 86 OK 59 100 98 60 4.7-5.3 385/360=60 HA LEU 89 - H LEU 86 far 0 83 0 - 7.0-7.9 HA PRO 112 - H LEU 86 far 0 73 0 - 8.9-9.9 Violated in 0 structures by 0.00 A. Peak 382 from n15no.peaks (3.67, 7.19, 118.75 ppm; 3.96 A): 1 out of 1 assignment used, quality = 0.94: HA MET 83 + H LEU 86 OK 94 99 100 95 3.1-3.5 2976/1095=62...(4) Violated in 0 structures by 0.00 A. Peak 383 from n15no.peaks (3.78, 7.19, 118.75 ppm; 4.36 A): 1 out of 5 assignments used, quality = 0.92: HA LEU 84 + H LEU 86 OK 92 92 100 100 3.9-4.4 3.6/360=68, 3.0/361=59...(9) HD3 PRO 112 - H LEU 86 far 0 63 0 - 5.7-6.7 HA LYS 80 - H LEU 86 far 0 96 0 - 6.2-7.6 HA ARG 66 - H LEU 86 far 0 78 0 - 6.3-7.4 HA LEU 62 - H LEU 86 far 0 100 0 - 9.1-9.9 Violated in 1 structures by 0.00 A. Peak 384 from n15no.peaks (4.08, 7.87, 117.57 ppm; 3.49 A): 1 out of 3 assignments used, quality = 0.99: HA GLU 85 + H GLU 85 OK 99 99 100 100 2.7-2.8 3.0=100 HA ALA 63 - H GLU 385 far 0 78 0 - 8.9-12.0 HA ALA 63 - H GLU 85 far 0 78 0 - 9.1-10.8 Violated in 0 structures by 0.00 A. Peak 385 from n15no.peaks (3.94, 7.87, 117.57 ppm; 4.67 A increased from 3.73 A): 1 out of 3 assignments used, quality = 0.67: HA GLN 82 + H GLU 85 OK 67 96 93 76 4.1-4.7 3.6/356=58, 381/360=41 HA LEU 89 - H GLU 85 far 0 100 0 - 8.0-9.0 HA LEU 65 - H GLU 85 far 0 76 0 - 9.4-10.5 Violated in 1 structures by 0.00 A. Peak 386 from n15no.peaks (3.78, 7.87, 117.57 ppm; 3.90 A): 1 out of 5 assignments used, quality = 0.92: HA LEU 84 + H GLU 85 OK 92 92 100 100 3.5-3.6 3.6=100 HA LYS 80 - H GLU 85 far 0 96 0 - 4.5-6.0 HA ARG 66 - H GLU 85 far 0 78 0 - 5.1-6.4 HD3 PRO 112 - H GLU 85 far 0 63 0 - 6.0-7.6 HA LEU 62 - H GLU 85 far 0 100 0 - 8.9-9.9 Violated in 0 structures by 0.00 A. Peak 387 from n15no.peaks (3.78, 8.05, 118.79 ppm; 3.34 A): 2 out of 4 assignments used, quality = 0.97: HA LEU 84 + H LEU 84 OK 92 92 100 100 2.7-2.7 3.0=100 HA LYS 80 + H LEU 84 OK 66 96 80 86 2.3-3.5 2861/3025=32...(8) HA ARG 66 - H LEU 84 far 0 78 0 - 5.4-6.7 HD3 PRO 112 - H LEU 84 far 0 63 0 - 8.8-10.3 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 2 assignments used, quality = 0.99: H GLN 64 + HE22 GLN 64 OK 99 99 100 100 4.7-5.4 188/1.7=94, 907/3.5=92...(7) H LEU 62 - HE22 GLN 64 far 0 100 0 - 6.7-8.4 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 7 assignments used, quality = 0.89: HA GLU 60 + H ALA 63 OK 89 97 100 92 3.9-4.3 2225/900=67, 3.6/178=57...(4) HA GLU 60 - H ALA 363 far 0 97 0 - 7.5-9.2 HA ALA 117 - H ALA 363 far 0 99 0 - 8.0-10.0 HA GLU 67 - H ALA 63 far 0 78 0 - 9.2-10.4 HA2 GLY 57 - H ALA 363 far 0 68 0 - 9.3-12.4 HA2 GLY 57 - H ALA 63 far 0 68 0 - 9.4-10.3 HA THR 56 - H ALA 63 far 0 85 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 390 from n15no.peaks (4.10, 7.73, 121.10 ppm; 3.17 A): 1 out of 9 assignments used, quality = 1.00: HA ALA 63 + H ALA 63 OK 100 100 100 100 2.8-2.9 3.0=100 HA GLN 64 - H ALA 63 far 0 87 0 - 5.1-5.3 HA ALA 63 - H ALA 363 far 0 100 0 - 7.2-8.6 HD2 PRO 58 - H ALA 363 far 0 97 0 - 7.5-12.4 HA GLU 114 - H ALA 363 far 0 92 0 - 8.6-9.1 HA GLU 85 - H ALA 63 far 0 60 0 - 8.6-9.9 HD2 PRO 58 - H ALA 63 far 0 97 0 - 8.7-10.5 HA GLU 85 - H ALA 363 far 0 60 0 - 9.2-11.8 HA TYR 52 - H ALA 63 far 0 100 0 - 9.7-11.3 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 10 assignments used, quality = 1.00: HA LEU 62 + H ALA 63 OK 100 100 100 100 3.5-3.5 3.6=100 HA GLU 113 - H ALA 363 far 8 83 10 - 3.9-4.8 HA ARG 66 - H ALA 63 far 0 78 0 - 7.2-8.2 HD3 PRO 112 - H ALA 363 far 0 63 0 - 7.3-8.5 HA LEU 62 - H ALA 363 far 0 100 0 - 8.0-8.6 HD3 PRO 112 - H ALA 63 far 0 63 0 - 8.4-9.7 HA2 GLY 94 - H ALA 63 far 0 81 0 - 9.3-11.3 HA LEU 93 - H ALA 363 far 0 68 0 - 9.7-11.2 HA LEU 93 - H ALA 63 far 0 68 0 - 9.7-11.2 HA GLU 113 - H ALA 63 far 0 83 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 392 from n15no.peaks (4.26, 8.13, 118.48 ppm; 3.81 A): 0 out of 2 assignments used, quality = 0.00: HA ALA 117 - H GLN 364 far 0 73 0 - 6.0-9.4 HA THR 56 - H GLN 64 far 0 96 0 - 10.0-11.6 Violated in 20 structures by 3.15 A. Peak 393 from n15no.peaks (4.12, 8.13, 118.48 ppm; 3.11 A): 1 out of 6 assignments used, quality = 1.00: HA GLN 64 + H GLN 64 OK 100 100 100 100 2.8-2.9 2.9=100 HA ALA 63 - H GLN 64 far 0 73 0 - 3.5-3.6 HD2 PRO 112 - H GLN 364 far 0 99 0 - 6.6-8.2 HA PHE 50 - H GLN 64 far 0 90 0 - 6.7-9.8 HA ALA 63 - H GLN 364 far 0 73 0 - 9.6-10.8 HA TYR 52 - H GLN 64 far 0 73 0 - 9.7-11.8 Violated in 0 structures by 0.00 A. Peak 394 from n15no.peaks (4.13, 6.87, 110.81 ppm; 4.93 A): 0 out of 3 assignments used, quality = 0.00: HA PHE 50 - HE22 GLN 64 far 17 99 18 - 3.7-8.6 HA GLN 64 - HE22 GLN 64 far 0 95 0 - 5.8-6.4 HD2 PRO 112 - HE22 GLN 364 far 0 100 0 - 9.4-11.7 Violated in 19 structures by 1.06 A. Peak 396 from n15no.peaks (4.12, 7.65, 110.83 ppm; 5.50 A increased from 4.68 A): 1 out of 5 assignments used, quality = 0.55: HA GLN 64 + HE21 GLN 64 OK 55 100 55 100 5.2-5.7 5.1=100 HA PHE 50 - HE21 GLN 64 far 16 90 18 - 4.1-8.3 HA ALA 63 - HE21 GLN 64 far 0 73 0 - 6.5-7.1 HA TYR 52 - HE21 GLN 64 far 0 73 0 - 7.1-9.1 HD2 PRO 112 - HE21 GLN 364 far 0 99 0 - 8.3-10.8 Violated in 17 structures by 0.14 A. Peak 397 from n15no.peaks (7.55, 7.65, 118.26 ppm; 3.37 A): 1 out of 1 assignment used, quality = 0.92: H ARG 46 + H PHE 47 OK 92 99 100 93 2.4-2.5 3.4/677=43, 4.6=39...(9) Violated in 0 structures by 0.00 A. Peak 398 from n15no.peaks (8.59, 7.62, 108.98 ppm; 5.50 A increased from 5.03 A): 0 out of 2 assignments used, quality = 0.00: H GLU 60 - H GLY 57 far 7 98 8 - 5.5-6.0 H GLU 60 - H GLY 357 far 0 98 0 - 7.0-9.5 Violated in 20 structures by 0.14 A. Peak 399 from n15no.peaks (6.90, 7.62, 108.98 ppm; 4.65 A): 1 out of 4 assignments used, quality = 0.20: HE22 GLN 59 + H GLY 357 OK 20 96 38 57 3.8-6.7 ~2127=21, ~845=19...(6) HZ PHE 92 - H GLY 357 far 0 97 0 - 6.0-9.1 QD PHE 92 - H GLY 357 far 0 90 0 - 8.1-10.0 HE22 GLN 59 - H GLY 57 far 0 96 0 - 8.7-9.7 Violated in 17 structures by 1.36 A. Peak 400 from n15no.peaks (6.55, 7.62, 108.98 ppm; 5.05 A): 2 out of 2 assignments used, quality = 0.95: QE TYR 52 + H GLY 57 OK 92 96 100 96 1.7-3.8 2183/2185=55...(11) QE TYR 52 + H GLY 357 OK 43 96 53 86 2.7-5.7 235/8151=52, 2160/4.7=24...(7) Violated in 0 structures by 0.00 A. Peak 401 from n15no.peaks (8.97, 8.51, 120.96 ppm; 3.62 A): 1 out of 1 assignment used, quality = 0.99: H VAL 88 + H LEU 89 OK 99 100 100 100 2.7-3.0 365=95, 3.9/1130=47...(7) Violated in 0 structures by 0.00 A. Peak 402 from n15no.peaks (7.37, 7.75, 116.53 ppm; 4.61 A): 0 out of 3 assignments used, quality = 0.00: QE PHE 47 - H GLU 90 far 0 99 0 - 5.3-6.2 HH2 TRP 72 - H GLU 90 far 0 76 0 - 6.7-8.1 HZ2 TRP 72 - H GLU 90 far 0 97 0 - 9.0-10.5 Violated in 20 structures by 0.93 A. Peak 403 from n15no.peaks (7.93, 7.75, 116.53 ppm; 3.70 A): 1 out of 2 assignments used, quality = 0.84: H GLN 91 + H GLU 90 OK 84 98 100 86 2.6-3.0 1157/1143=54, 4.6=51...(5) H ALA 115 - H GLU 90 far 0 83 0 - 7.7-8.4 Violated in 0 structures by 0.00 A. Peak 404 from n15no.peaks (8.51, 7.75, 116.53 ppm; 3.65 A): 1 out of 2 assignments used, quality = 1.00: H LEU 89 + H GLU 90 OK 100 100 100 100 2.6-2.9 412=94, 1131/1146=44...(10) H ALA 116 - H GLU 90 far 0 100 0 - 9.0-9.5 Violated in 0 structures by 0.00 A. Peak 405 from n15no.peaks (8.96, 7.75, 116.53 ppm; 4.75 A): 1 out of 1 assignment used, quality = 0.97: H VAL 88 + H GLU 90 OK 97 100 98 100 4.1-4.8 367=91, 401/404=74...(7) Violated in 3 structures by 0.01 A. Peak 406 from n15no.peaks (9.17, 7.75, 116.53 ppm; 5.05 A): 1 out of 1 assignment used, quality = 0.92: H PHE 92 + H GLU 90 OK 92 95 100 97 3.8-4.3 413/403=78, 1164/1143=62...(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 1 assignment used, quality = 0.86: HA LEU 87 + H GLU 90 OK 86 100 100 86 3.2-3.8 847/3092=50, 3.6/405=49 Violated in 0 structures by 0.00 A. Peak 408 from n15no.peaks (4.18, 7.75, 116.53 ppm; 4.40 A): 1 out of 1 assignment used, quality = 0.82: HA LEU 86 + H GLU 90 OK 82 96 90 95 3.7-4.4 3087=70, 3088/404=51...(4) Violated in 5 structures by 0.06 A. Peak 409 from n15no.peaks (4.05, 7.75, 116.53 ppm; 3.51 A): 1 out of 2 assignments used, quality = 0.92: HA GLU 90 + H GLU 90 OK 92 92 100 100 2.7-2.8 3.0=100 HA GLU 85 - H GLU 90 far 0 81 0 - 6.0-6.9 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 6 assignments used, quality = 0.99: HA LEU 89 + H GLU 90 OK 99 99 100 100 3.5-3.6 3.6=100 HA GLN 91 - H GLU 90 far 0 65 0 - 5.3-5.5 HA ALA 115 - H GLU 90 far 0 99 0 - 8.0-9.1 HA LEU 65 - H GLU 90 far 0 71 0 - 8.7-9.4 HA GLN 59 - H GLU 90 far 0 95 0 - 9.0-10.5 HA GLN 82 - H GLU 90 far 0 97 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 411 from n15no.peaks (3.78, 7.75, 116.53 ppm; 5.50 A increased from 4.88 A): 1 out of 7 assignments used, quality = 0.60: HD3 PRO 112 + H GLU 90 OK 60 65 95 96 5.1-5.6 470/404=79, 3758/4.3=44...(5) HA LEU 62 - H GLU 90 far 0 100 0 - 6.7-7.4 HA LEU 84 - H GLU 90 far 0 90 0 - 7.5-8.2 HA LEU 93 - H GLU 90 far 0 65 0 - 7.7-8.3 HA ARG 66 - H GLU 90 far 0 81 0 - 7.8-9.0 HA2 GLY 94 - H GLU 90 far 0 78 0 - 8.5-9.5 HA3 GLY 94 - H GLU 90 far 0 98 0 - 9.4-10.2 Violated in 7 structures by 0.03 A. Peak 412 from n15no.peaks (7.76, 8.51, 120.96 ppm; 3.69 A): 1 out of 5 assignments used, quality = 0.97: H GLU 90 + H LEU 89 OK 97 97 100 100 2.6-2.9 404=97, 1146/1131=44...(10) H GLY 94 - H GLN 101 far 0 70 0 - 7.9-8.7 H ALA 63 - H LEU 89 far 0 60 0 - 8.2-9.1 H GLY 94 - H LEU 89 far 0 87 0 - 8.3-8.8 H ALA 63 - H LEU 389 far 0 60 0 - 9.6-10.8 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 2.3-2.7 420=85, 2401/1154=34...(10) Violated in 0 structures by 0.00 A. Peak 414 from n15no.peaks (3.82, 6.67, 114.91 ppm; 4.65 A): 1 out of 8 assignments used, quality = 0.85: HA ARG 48 + HE21 GLN 91 OK 85 97 98 91 2.9-4.6 1996=68, 1995/1.7=57...(4) HD3 PRO 112 - HE21 GLN 91 far 0 89 0 - 8.6-11.7 HD3 PRO 58 - HE21 GLN 91 far 0 99 0 - 8.9-11.3 HD3 PRO 98 - HE21 GLN 91 far 0 96 0 - 9.2-11.8 HA ARG 66 - HE21 GLN 91 far 0 76 0 - 9.3-12.5 HD3 PRO 58 - HE21 GLN 391 far 0 99 0 - 9.6-11.8 HA GLU 113 - HE21 GLN 391 far 0 71 0 - 9.7-12.3 HD2 PRO 97 - HE21 GLN 91 far 0 100 0 - 9.8-11.3 Violated in 1 structures by 0.01 A. Peak 415 from n15no.peaks (3.97, 6.67, 114.91 ppm; 4.98 A): 2 out of 6 assignments used, quality = 1.00: HA GLN 91 + HE21 GLN 91 OK 100 100 100 100 3.2-4.2 5.0=100 HA PHE 92 + HE21 GLN 91 OK 41 81 93 55 2.4-4.8 449/447=30, 3232/1064=25 HA GLN 59 - HE21 GLN 91 poor 18 90 20 - 4.3-7.3 HA PRO 112 - HE21 GLN 91 far 0 99 0 - 7.7-10.0 HA ARG 46 - HE21 GLN 91 far 0 98 0 - 7.8-10.1 HA GLN 105 - HE21 GLN 91 far 0 100 0 - 9.9-12.2 Violated in 0 structures by 0.00 A. Peak 416 from n15no.peaks (4.51, 6.67, 114.91 ppm; 5.47 A): 1 out of 3 assignments used, quality = 0.90: HA ALA 95 + HE21 GLN 91 OK 90 95 100 95 3.8-5.0 ~446=58, 2.1/1064=55...(5) HA CYS 49 - HE21 GLN 91 lone 0 85 28 1 4.6-8.1 HA LEU 87 - HE21 GLN 91 far 0 92 0 - 8.6-10.1 Violated in 1 structures by 0.00 A. Peak 417 from n15no.peaks (6.68, 6.44, 114.91 ppm; 3.60 A): 1 out of 2 assignments used, quality = 0.99: HE21 GLN 91 + HE22 GLN 91 OK 99 99 100 100 1.7-1.7 1.7=100 HE22 GLN 105 - HE22 GLN 91 far 0 90 0 - 6.0-9.2 Violated in 0 structures by 0.00 A. Peak 418 from n15no.peaks (6.45, 6.67, 114.91 ppm; 3.38 A): 1 out of 1 assignment used, quality = 0.99: HE22 GLN 91 + HE21 GLN 91 OK 99 99 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 419 from n15no.peaks (8.14, 9.15, 120.25 ppm; 3.73 A): 1 out of 3 assignments used, quality = 0.99: H LEU 93 + H PHE 92 OK 99 99 100 100 2.9-3.1 421=99, 444/429=53...(9) H LEU 62 - H PHE 92 far 0 81 0 - 5.1-5.6 H GLN 64 - H PHE 92 far 0 96 0 - 8.5-9.0 Violated in 0 structures by 0.00 A. Peak 420 from n15no.peaks (7.92, 9.15, 120.25 ppm; 3.73 A): 1 out of 2 assignments used, quality = 1.00: H GLN 91 + H PHE 92 OK 100 100 100 100 2.3-2.7 413=99, 1154/2401=38...(10) H ALA 115 - H PHE 92 far 0 65 0 - 7.4-8.5 Violated in 0 structures by 0.00 A. Peak 421 from n15no.peaks (9.15, 8.13, 115.07 ppm; 3.68 A): 1 out of 1 assignment used, quality = 1.00: H PHE 92 + H LEU 93 OK 100 100 100 100 2.9-3.1 419=96, 429/444=52...(9) Violated in 0 structures by 0.00 A. Peak 422 from n15no.peaks (8.14, 7.78, 104.10 ppm; 3.43 A): 1 out of 2 assignments used, quality = 0.99: H LEU 93 + H GLY 94 OK 99 99 100 100 2.5-2.9 438=93, 765/1178=37...(15) H LEU 62 - H GLY 94 far 0 81 0 - 6.1-8.0 Violated in 0 structures by 0.00 A. Peak 423 from n15no.peaks (7.78, 7.61, 121.42 ppm; 3.25 A): 1 out of 3 assignments used, quality = 1.00: H GLY 94 + H ALA 95 OK 100 100 100 100 2.6-2.8 431=100, 1177/2.9=30...(14) H ALA 61 - H ALA 95 far 0 97 0 - 4.9-6.9 H ALA 117 - H ALA 95 far 0 85 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 424 from n15no.peaks (6.91, 9.15, 120.25 ppm; 4.62 A): 1 out of 5 assignments used, quality = 0.99: QD PHE 92 + H PHE 92 OK 99 99 100 100 4.1-4.2 4.5=100 H PHE 50 - H PHE 92 far 0 92 0 - 6.8-9.9 HE22 GLN 59 - H PHE 92 far 0 100 0 - 7.6-8.9 HZ PHE 92 - H PHE 92 far 0 87 0 - 7.9-7.9 H LEU 96 - H PHE 92 far 0 71 0 - 8.0-8.9 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 2 assignments used, quality = 0.85: QE PHE 47 + H PHE 92 OK 85 100 85 100 5.2-5.6 318/1170=86, 319/2409=68...(8) H GLU 67 - H PHE 92 far 0 81 0 - 9.5-10.7 Violated in 11 structures by 0.05 A. Peak 426 from n15no.peaks (7.62, 9.15, 120.25 ppm; 5.50 A increased from 5.06 A): 1 out of 3 assignments used, quality = 0.90: H ALA 95 + H PHE 92 OK 90 100 90 100 5.2-5.6 449/3.0=94, 431/430=79...(8) HE21 GLN 59 - H PHE 92 far 0 100 0 - 7.2-9.8 HE21 GLN 101 - H PHE 92 far 0 100 0 - 9.1-9.7 Violated in 9 structures by 0.06 A. Peak 427 from n15no.peaks (3.98, 9.15, 120.25 ppm; 3.54 A): 2 out of 6 assignments used, quality = 1.00: HA GLN 91 + H PHE 92 OK 98 98 100 100 3.5-3.5 3.6=97, 3.0/413=55...(7) HA PHE 92 + H PHE 92 OK 93 93 100 100 2.6-2.7 3.0=100 HA PRO 112 - H PHE 92 far 0 100 0 - 4.8-5.8 HA GLN 59 - H PHE 92 far 0 76 0 - 5.4-6.8 HB3 SER 111 - H PHE 92 far 0 92 0 - 8.7-10.2 HA GLN 105 - H PHE 92 far 0 100 0 - 9.5-10.8 Violated in 0 structures by 0.00 A. Peak 428 from n15no.peaks (3.76, 9.15, 120.25 ppm; 4.60 A increased from 4.33 A): 1 out of 4 assignments used, quality = 0.67: HA LEU 62 + H PHE 92 OK 67 73 100 92 3.8-4.5 3.0/1168=65...(7) HA LEU 93 - H PHE 92 far 0 100 0 - 5.5-5.6 HA2 GLY 94 - H PHE 92 far 0 100 0 - 5.8-6.2 HA LEU 84 - H PHE 92 far 0 99 0 - 9.2-10.0 Violated in 0 structures by 0.00 A. Peak 429 from n15no.peaks (3.08, 9.15, 120.25 ppm; 3.28 A): 1 out of 2 assignments used, quality = 0.84: HB2 PHE 92 + H PHE 92 OK 84 89 100 94 2.4-2.7 4.1=53, 1.8/3247=48...(9) HD2 ARG 66 - H PHE 92 far 0 100 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 430 from n15no.peaks (9.16, 7.78, 104.10 ppm; 4.73 A): 1 out of 1 assignment used, quality = 0.99: H PHE 92 + H GLY 94 OK 99 99 100 99 4.1-4.6 419/422=76, 3.6/435=74...(6) Violated in 0 structures by 0.00 A. Peak 431 from n15no.peaks (7.62, 7.78, 104.10 ppm; 3.23 A): 1 out of 3 assignments used, quality = 1.00: H ALA 95 + H GLY 94 OK 100 100 100 100 2.6-2.8 423=98, 2.9/1177=30...(14) HE21 GLN 101 - H GLY 94 far 0 100 0 - 5.1-5.4 HE21 GLN 59 - H GLY 94 far 0 100 0 - 7.0-9.2 Violated in 0 structures by 0.00 A. Peak 432 from n15no.peaks (6.93, 7.78, 104.10 ppm; 4.94 A increased from 4.39 A): 2 out of 3 assignments used, quality = 0.95: QD PHE 92 + H GLY 94 OK 93 93 100 100 4.2-4.8 4.6/422=67, 149/4.6=66...(10) H LEU 96 + H GLY 94 OK 30 100 30 99 4.7-6.0 452/431=86, 3.6/1177=64...(6) HE22 GLN 59 - H GLY 94 far 0 87 0 - 6.8-8.1 Violated in 0 structures by 0.00 A. Peak 433 from n15no.peaks (6.70, 7.78, 104.10 ppm; 4.66 A): 3 out of 3 assignments used, quality = 0.70: HE21 GLN 91 + H GLY 94 OK 49 60 93 88 2.8-5.0 447/431=60, 5.0/435=53...(5) HE22 GLN 101 + H GLY 94 OK 26 96 28 98 4.4-5.1 ~455=59, 3302/2.9=58...(6) HE22 GLN 105 + H GLY 94 OK 21 99 25 85 4.0-5.5 521/2.9=51, 1230/4.6=47...(4) Violated in 0 structures by 0.00 A. Peak 434 from n15no.peaks (4.50, 7.78, 104.10 ppm; 5.29 A): 1 out of 2 assignments used, quality = 1.00: HA ALA 95 + H GLY 94 OK 100 100 100 100 5.0-5.2 3.0/431=97, 2.1/1177=89...(5) HA LEU 87 - H GLY 94 far 0 100 0 - 8.9-9.6 Violated in 0 structures by 0.00 A. Peak 435 from n15no.peaks (3.98, 7.78, 104.10 ppm; 3.69 A): 1 out of 5 assignments used, quality = 0.92: HA GLN 91 + H GLY 94 OK 92 98 100 94 3.0-3.4 1861=65, 3220/2.9=39...(6) HA PHE 92 - H GLY 94 far 0 93 0 - 4.0-4.4 HA GLN 59 - H GLY 94 far 0 76 0 - 6.5-7.1 HA GLN 105 - H GLY 94 far 0 100 0 - 7.0-8.5 HA PRO 112 - H GLY 94 far 0 100 0 - 7.5-8.2 Violated in 0 structures by 0.00 A. Peak 436 from n15no.peaks (3.76, 7.78, 104.10 ppm; 2.93 A): 2 out of 4 assignments used, quality = 1.00: HA2 GLY 94 + H GLY 94 OK 99 99 100 100 2.3-2.3 2.9=100 HA3 GLY 94 + H GLY 94 OK 73 73 100 100 2.7-2.8 2.9=100 HA LEU 93 - H GLY 94 far 0 96 0 - 3.5-3.6 HA LEU 62 - H GLY 94 far 0 89 0 - 6.5-8.2 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 2 assignments used, quality = 0.91: HB2 PHE 92 + H GLY 94 OK 91 100 93 99 4.8-5.8 444/422=89, 4.1/430=70 HB2 CYS 49 - H GLY 94 far 0 85 0 - 8.6-13.3 Violated in 1 structures by 0.02 A. Peak 438 from n15no.peaks (7.78, 8.13, 115.07 ppm; 3.50 A): 1 out of 3 assignments used, quality = 1.00: H GLY 94 + H LEU 93 OK 100 100 100 100 2.5-2.9 422=99, 1178/765=39...(15) H ALA 61 - H LEU 93 far 0 97 0 - 7.9-8.7 H ALA 117 - H LEU 93 far 0 85 0 - 8.6-9.5 Violated in 0 structures by 0.00 A. Peak 439 from n15no.peaks (7.62, 8.13, 115.07 ppm; 4.42 A): 1 out of 3 assignments used, quality = 0.97: H ALA 95 + H LEU 93 OK 97 97 100 100 4.0-4.2 431/422=74, 449/3.6=63...(12) HE21 GLN 59 - H LEU 93 far 0 99 0 - 6.6-8.4 HE21 GLN 101 - H LEU 93 far 0 100 0 - 6.9-7.7 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 5 assignments used, quality = 1.00: QD PHE 92 + H LEU 93 OK 100 100 100 100 2.6-3.0 2.5/444=75, 149/767=65...(16) H LEU 96 - H LEU 93 far 0 87 0 - 6.2-7.0 HE22 GLN 59 - H LEU 93 far 0 100 0 - 6.3-7.2 HZ PHE 92 - H LEU 93 far 0 71 0 - 6.8-7.2 H PHE 50 - H LEU 93 far 0 78 0 - 7.8-11.4 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 1 assignment used, quality = 0.00: QE PHE 47 - H LEU 93 far 0 100 0 - 7.2-7.8 Violated in 20 structures by 2.65 A. Peak 442 from n15no.peaks (3.98, 8.13, 115.07 ppm; 3.85 A): 2 out of 6 assignments used, quality = 0.95: HA PHE 92 + H LEU 93 OK 93 93 100 100 3.5-3.6 3.6=100 HA GLN 91 + H LEU 93 OK 23 98 25 92 3.8-4.3 435/422=54, 3.6/421=53...(5) HA PRO 112 - H LEU 93 far 0 100 0 - 4.8-5.7 HA GLN 59 - H LEU 93 far 0 76 0 - 6.1-6.7 HA GLN 105 - H LEU 93 far 0 100 0 - 6.9-8.2 HB3 SER 111 - H LEU 93 far 0 92 0 - 9.2-10.1 Violated in 0 structures by 0.00 A. Peak 443 from n15no.peaks (3.75, 8.13, 115.07 ppm; 3.58 A): 1 out of 2 assignments used, quality = 1.00: HA LEU 93 + H LEU 93 OK 100 100 100 100 2.7-2.8 3.0=100 HA2 GLY 94 - H LEU 93 far 0 99 0 - 4.8-5.2 Violated in 0 structures by 0.00 A. Peak 444 from n15no.peaks (3.09, 8.13, 115.07 ppm; 3.56 A): 1 out of 1 assignment used, quality = 0.87: HB2 PHE 92 + H LEU 93 OK 87 98 93 96 2.4-3.9 2.5/440=54, 3249=50...(9) Violated in 1 structures by 0.01 A. Peak 445 from n15no.peaks (6.93, 7.61, 121.42 ppm; 3.61 A increased from 3.21 A): 2 out of 3 assignments used, quality = 1.00: H LEU 96 + H ALA 95 OK 100 100 100 100 2.8-3.7 452=100, 3.6/1111=56...(7) QD PHE 92 + H ALA 95 OK 22 93 25 96 3.5-4.2 3.7/449=42, 4.6/439=28...(12) HE22 GLN 59 - H ALA 95 far 0 87 0 - 4.3-6.0 Violated in 0 structures by 0.00 A. Peak 446 from n15no.peaks (6.44, 7.61, 121.42 ppm; 5.05 A): 1 out of 1 assignment used, quality = 0.91: HE22 GLN 91 + H ALA 95 OK 91 100 93 98 2.7-5.2 1.7/447=87, ~416=46...(5) Violated in 1 structures by 0.01 A. Peak 447 from n15no.peaks (6.70, 7.61, 121.42 ppm; 4.76 A): 1 out of 3 assignments used, quality = 0.55: HE21 GLN 91 + H ALA 95 OK 55 60 95 96 3.3-4.9 1.7/446=73, 5.0/1860=38...(7) HE22 GLN 101 - H ALA 95 far 10 96 10 - 4.4-5.7 HE22 GLN 105 - H ALA 95 far 0 99 0 - 6.1-7.6 Violated in 1 structures by 0.02 A. Peak 448 from n15no.peaks (4.51, 7.61, 121.42 ppm; 3.38 A): 1 out of 2 assignments used, quality = 0.95: HA ALA 95 + H ALA 95 OK 95 95 100 100 2.6-2.8 3.0=100 HA CYS 49 - H ALA 95 far 0 85 0 - 7.6-11.8 Violated in 0 structures by 0.00 A. Peak 449 from n15no.peaks (3.99, 7.61, 121.42 ppm; 3.86 A): 1 out of 5 assignments used, quality = 0.83: HA PHE 92 + H ALA 95 OK 83 99 88 95 3.5-4.0 3232/2.9=55, 3241=53...(8) HA GLN 91 - H ALA 95 far 0 89 0 - 5.1-5.8 HA PRO 112 - H ALA 95 far 0 99 0 - 7.5-8.4 HA GLN 105 - H ALA 95 far 0 95 0 - 8.7-10.1 HA ILE 100 - H ALA 95 far 0 73 0 - 9.8-11.1 Violated in 5 structures by 0.03 A. Peak 450 from n15no.peaks (3.76, 7.61, 121.42 ppm; 3.34 A): 2 out of 4 assignments used, quality = 0.99: HA2 GLY 94 + H ALA 95 OK 97 99 100 98 3.1-3.2 3.6=82, 2.9/431=56...(9) HA3 GLY 94 + H ALA 95 OK 70 73 98 98 3.2-3.4 3.6=82, 2.9/431=56...(8) HA LEU 93 - H ALA 95 poor 19 96 20 - 3.3-3.6 HA LEU 62 - H ALA 95 far 0 89 0 - 6.0-8.3 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 10 assignments used, quality = 0.93: HA LEU 89 + H LEU 89 OK 93 93 100 100 2.8-2.8 3.0=100 HA GLN 91 - H LEU 89 far 0 83 0 - 6.6-7.2 HA ALA 116 - H GLN 101 far 0 56 0 - 8.0-10.0 HA GLN 59 - H LEU 89 far 0 99 0 - 8.1-9.8 HA GLN 105 - H GLN 101 far 0 58 0 - 8.1-8.6 QA GLY 127 - H GLN 101 far 0 70 0 - 8.4-15.3 HA GLN 82 - H LEU 89 far 0 100 0 - 8.8-9.7 HA ALA 115 - H LEU 89 far 0 95 0 - 8.9-9.8 QA GLY 106 - H GLN 101 far 0 87 0 - 9.5-9.9 QA GLY 121 - H GLN 101 far 0 51 0 - 10.0-11.0 Violated in 0 structures by 0.00 A. Peak 452 from n15no.peaks (7.62, 6.93, 119.17 ppm; 3.55 A increased from 3.34 A): 1 out of 7 assignments used, quality = 0.90: H ALA 95 + H LEU 96 OK 90 100 95 95 2.8-3.7 445=77, 1111/3.6=54...(7) HE21 GLN 101 - H LEU 96 far 12 100 13 - 3.1-4.6 HE21 GLN 59 - H LEU 96 far 0 100 0 - 3.8-6.2 H GLY 57 - H LEU 396 far 0 100 0 - 6.1-7.5 H GLY 57 - H LEU 96 far 0 100 0 - 8.2-9.7 HE21 GLN 59 - H LEU 396 far 0 100 0 - 8.7-11.0 H LEU 122 - H LEU 96 far 0 63 0 - 9.4-11.5 Violated in 4 structures by 0.02 A. Peak 453 from n15no.peaks (9.55, 8.50, 120.82 ppm; 4.81 A): 1 out of 1 assignment used, quality = 1.00: H GLU 99 + H GLN 101 OK 100 100 100 100 3.6-4.0 224/454=84, 466=80...(6) Violated in 0 structures by 0.00 A. Peak 454 from n15no.peaks (7.37, 8.50, 120.82 ppm; 2.99 A): 1 out of 4 assignments used, quality = 0.99: H ILE 100 + H GLN 101 OK 99 100 100 100 2.2-2.5 231=94, 3495/1136=33...(13) H ARG 103 - H GLN 101 far 0 97 0 - 3.9-4.2 QE PHE 47 - H LEU 89 far 0 87 0 - 5.5-6.2 H GLU 67 - H LEU 89 far 0 64 0 - 8.7-10.0 Violated in 0 structures by 0.00 A. Peak 455 from n15no.peaks (3.77, 7.62, 112.44 ppm; 3.56 A): 1 out of 4 assignments used, quality = 0.74: HA3 GLY 94 + HE21 GLN 101 OK 74 90 100 81 2.5-3.1 3307=37, 3306/1.7=36...(5) HA2 GLY 94 - HE21 GLN 101 far 0 92 0 - 3.9-4.7 HA LEU 93 - HE21 GLN 101 far 0 83 0 - 5.1-6.3 HA VAL 104 - HE21 GLN 101 far 0 71 0 - 9.4-9.8 Violated in 0 structures by 0.00 A. Peak 456 from n15no.peaks (3.77, 6.71, 112.45 ppm; 3.73 A): 2 out of 3 assignments used, quality = 0.98: HA3 GLY 94 + HE22 GLN 101 OK 86 90 100 95 1.8-2.5 455/1.7=79, 1.8/3302=53...(4) HA2 GLY 94 + HE22 GLN 101 OK 84 92 100 92 3.4-3.7 ~455=52, 3302=52...(5) HA LEU 93 - HE22 GLN 101 far 0 83 0 - 5.8-7.0 Violated in 0 structures by 0.00 A. Peak 457 from n15no.peaks (8.50, 8.08, 118.45 ppm; 3.67 A): 1 out of 2 assignments used, quality = 1.00: H GLN 101 + H ALA 102 OK 100 100 100 100 2.7-2.9 467=99, 1134/3533=47...(9) H GLY 127 - H ALA 102 far 0 96 0 - 8.6-18.1 Violated in 0 structures by 0.00 A. Peak 458 from n15no.peaks (7.36, 8.08, 118.45 ppm; 3.32 A): 1 out of 2 assignments used, quality = 1.00: H ARG 103 + H ALA 102 OK 100 100 100 100 2.7-2.8 230=98, 242/2.9=58...(8) H ILE 100 - H ALA 102 far 0 100 0 - 3.9-4.2 Violated in 0 structures by 0.00 A. Peak 459 from n15no.peaks (4.50, 6.93, 119.17 ppm; 4.18 A): 1 out of 1 assignment used, quality = 1.00: HA ALA 95 + H LEU 96 OK 100 100 100 100 3.0-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 460 from n15no.peaks (4.06, 6.93, 119.17 ppm; 3.93 A): 1 out of 1 assignment used, quality = 0.99: HA LEU 96 + H LEU 96 OK 99 99 100 100 2.7-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 461 from n15no.peaks (3.77, 6.93, 119.17 ppm; 3.92 A): 0 out of 5 assignments used, quality = 0.00: HA3 GLY 94 - H LEU 96 poor 18 90 20 - 3.0-5.4 HA2 GLY 94 - H LEU 96 far 9 92 10 - 3.8-6.0 HA LEU 93 - H LEU 96 far 0 83 0 - 4.2-5.0 HA LEU 62 - H LEU 96 far 0 98 0 - 8.6-10.7 HA VAL 104 - H LEU 96 far 0 71 0 - 9.1-10.6 Violated in 8 structures by 0.12 A. Peak 462 from n15no.peaks (3.56, 6.93, 119.17 ppm; 5.46 A increased from 4.86 A): 1 out of 1 assignment used, quality = 0.95: HA GLN 101 + H LEU 96 OK 95 100 95 100 4.4-5.6 3521=96, 3331/1188=86...(9) Violated in 4 structures by 0.01 A. Peak 463 from n15no.peaks (3.23, 6.93, 119.17 ppm; 4.92 A): 1 out of 3 assignments used, quality = 1.00: HD3 PRO 97 + H LEU 96 OK 100 100 100 100 4.6-4.7 4.8=100 HB2 PHE 50 - H LEU 96 far 0 68 0 - 8.1-9.7 QD ARG 103 - H LEU 96 far 0 97 0 - 9.3-11.5 Violated in 0 structures by 0.00 A. Peak 464 from n15no.peaks (4.16, 9.55, 117.56 ppm; 3.76 A): 2 out of 4 assignments used, quality = 1.00: HA GLU 99 + H GLU 99 OK 100 100 100 100 2.8-2.9 3.0=100 HA PRO 98 + H GLU 99 OK 100 100 100 100 3.4-3.5 3.6=100 HA ALA 102 - H GLU 99 far 0 73 0 - 6.7-7.0 HA ARG 103 - H GLU 99 far 0 68 0 - 8.3-9.2 Violated in 0 structures by 0.00 A. Peak 465 from n15no.peaks (3.84, 9.55, 117.56 ppm; 4.87 A): 1 out of 6 assignments used, quality = 0.98: HD3 PRO 98 + H GLU 99 OK 98 100 100 98 3.9-4.0 2.5/1190=85, 3445=66...(4) HD2 PRO 97 - H GLU 99 far 0 83 0 - 5.2-5.7 QA GLY 128 - H GLU 99 far 0 100 0 - 7.8-18.1 HA GLU 54 - H GLU 399 far 0 99 0 - 9.4-12.4 HA GLU 54 - H GLU 99 far 0 99 0 - 9.6-13.3 HD2 PRO 126 - H GLU 99 far 0 90 0 - 9.6-17.5 Violated in 0 structures by 0.00 A. Peak 466 from n15no.peaks (8.49, 9.55, 117.56 ppm; 5.18 A): 1 out of 2 assignments used, quality = 1.00: H GLN 101 + H GLU 99 OK 100 100 100 100 3.6-4.0 453=100, 454/224=91...(6) H GLY 127 - H GLU 99 far 0 100 0 - 9.7-18.4 Violated in 0 structures by 0.00 A. Peak 467 from n15no.peaks (8.09, 8.50, 120.82 ppm; 3.60 A): 1 out of 2 assignments used, quality = 0.99: H ALA 102 + H GLN 101 OK 99 99 100 100 2.7-2.9 457=93, 3533/1134=47...(9) H GLY 106 - H GLN 101 far 0 78 0 - 8.3-8.7 Violated in 0 structures by 0.00 A. Peak 468 from n15no.peaks (6.93, 8.50, 120.82 ppm; 5.50 A increased from 4.85 A): 1 out of 4 assignments used, quality = 0.80: H LEU 96 + H GLN 101 OK 80 100 80 100 4.8-5.7 1188/1140=77...(8) QD PHE 92 - H LEU 89 far 6 77 8 - 5.5-6.5 HE22 GLN 59 - H GLN 101 far 0 87 0 - 7.4-8.7 QD PHE 92 - H GLN 101 far 0 93 0 - 8.4-9.2 Violated in 7 structures by 0.04 A. Peak 469 from n15no.peaks (4.16, 8.50, 120.82 ppm; 4.20 A increased from 3.53 A): 2 out of 4 assignments used, quality = 1.00: HA PRO 98 + H GLN 101 OK 100 100 100 100 3.7-4.2 3438=94, 3435/454=51...(9) HA LEU 86 + H LEU 89 OK 45 51 100 88 3.6-4.1 3088=44, 3.6/366=41...(5) HA GLU 99 - H GLN 101 far 0 96 0 - 4.8-5.2 HA ARG 103 - H GLN 101 far 0 85 0 - 6.7-7.0 Violated in 0 structures by 0.00 A. Peak 470 from n15no.peaks (3.78, 8.50, 120.82 ppm; 4.14 A): 1 out of 11 assignments used, quality = 0.45: HD3 PRO 112 + H LEU 89 OK 45 51 100 88 3.0-4.0 2.3/3813=47, 411/404=34...(6) HA LEU 62 - H LEU 89 far 0 87 0 - 5.0-5.8 HA ARG 66 - H LEU 89 far 0 64 0 - 5.8-7.2 HA3 GLY 94 - H GLN 101 far 0 98 0 - 5.9-6.9 HA LEU 84 - H LEU 89 far 0 74 0 - 6.1-7.0 HA LEU 93 - H GLN 101 far 0 65 0 - 6.8-7.5 HA VAL 104 - H GLN 101 far 0 87 0 - 7.4-8.1 HA2 GLY 94 - H GLN 101 far 0 78 0 - 7.7-8.5 HA LEU 93 - H LEU 89 far 0 51 0 - 8.5-9.3 HA GLU 113 - H LEU 89 far 0 68 0 - 9.0-9.9 HA LYS 80 - H LEU 89 far 0 81 0 - 10.0-11.5 Violated in 0 structures by 0.00 A. Peak 471 from n15no.peaks (3.56, 8.50, 120.82 ppm; 3.53 A): 1 out of 1 assignment used, quality = 1.00: HA GLN 101 + H GLN 101 OK 100 100 100 100 2.7-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 473 from n15no.peaks (3.10, 8.51, 120.96 ppm; 5.43 A increased from 5.11 A): 1 out of 4 assignments used, quality = 0.98: HB2 PHE 92 + H LEU 89 OK 98 100 100 99 4.4-5.3 3168/3.0=91, 3185/4.7=67 HD2 ARG 66 - H LEU 89 far 0 97 0 - 8.0-9.9 HD2 ARG 66 - H LEU 389 far 0 97 0 - 8.3-10.9 HA CYS 69 - H LEU 89 far 0 90 0 - 8.8-9.9 Violated in 0 structures by 0.00 A. Peak 474 from n15no.peaks (4.00, 8.50, 120.82 ppm; 3.77 A increased from 3.55 A): 1 out of 6 assignments used, quality = 0.98: HA ILE 100 + H GLN 101 OK 98 98 100 100 3.5-3.6 3.6=100 HA PRO 112 - H LEU 89 far 0 62 0 - 5.0-5.7 HB3 SER 111 - H LEU 89 far 0 84 0 - 5.6-7.8 HA PHE 92 - H LEU 89 far 0 83 0 - 6.3-6.7 HA GLN 105 - H GLN 101 far 0 63 0 - 8.1-8.6 QA GLY 121 - H GLN 101 far 0 71 0 - 10.0-11.0 Violated in 0 structures by 0.00 A. Peak 475 from n15no.peaks (3.56, 7.62, 112.44 ppm; 4.54 A): 1 out of 1 assignment used, quality = 1.00: HA GLN 101 + HE21 GLN 101 OK 100 100 100 100 4.1-4.3 3.0/1197=77, 656/1194=76...(12) Violated in 0 structures by 0.00 A. Peak 476 from n15no.peaks (4.16, 7.62, 112.44 ppm; 4.72 A): 1 out of 4 assignments used, quality = 0.99: HA PRO 98 + HE21 GLN 101 OK 99 100 100 99 3.5-4.2 3436=86, 478/1.7=78...(5) HA GLU 99 - HE21 GLN 101 far 0 96 0 - 7.6-8.1 HA PHE 50 - HE21 GLN 101 far 0 78 0 - 8.2-12.2 HA ARG 103 - HE21 GLN 101 far 0 85 0 - 9.5-9.9 Violated in 0 structures by 0.00 A. Peak 477 from n15no.peaks (3.57, 6.71, 112.45 ppm; 5.50 A increased from 4.97 A): 0 out of 1 assignment used, quality = 0.00: HA GLN 101 - HE22 GLN 101 far 7 96 8 - 5.5-5.7 Violated in 20 structures by 0.19 A. Peak 478 from n15no.peaks (4.16, 6.71, 112.45 ppm; 4.80 A): 1 out of 3 assignments used, quality = 0.93: HA PRO 98 + HE22 GLN 101 OK 93 100 100 93 4.2-4.7 476/1.7=82, 3433/5.9=32...(4) HA PHE 50 - HE22 GLN 101 far 0 78 0 - 7.2-11.7 HA GLU 99 - HE22 GLN 101 far 0 96 0 - 8.7-9.1 Violated in 1 structures by 0.00 A. Peak 479 from n15no.peaks (7.62, 6.71, 112.45 ppm; 2.40 A): 1 out of 3 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 0 97 0 - 4.4-5.7 HE21 GLN 59 - HE22 GLN 101 far 0 99 0 - 9.2-11.2 Violated in 0 structures by 0.00 A. Peak 480 from n15no.peaks (6.72, 7.62, 112.44 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: HE22 GLN 101 + HE21 GLN 101 OK 100 100 100 100 1.7-1.7 1.7=100 HE22 GLN 105 - HE21 GLN 101 far 0 81 0 - 5.1-5.9 Violated in 0 structures by 0.00 A. Peak 481 from n15no.peaks (8.50, 7.62, 112.44 ppm; 4.66 A): 1 out of 2 assignments used, quality = 1.00: H GLN 101 + HE21 GLN 101 OK 100 100 100 100 3.7-4.2 1135/1197=76...(9) H GLN 59 - HE21 GLN 101 far 0 96 0 - 8.5-10.2 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): 0 out of 2 assignments used, quality = 0.00: H GLN 101 - HE22 GLN 101 far 5 100 5 - 5.4-5.7 H GLN 59 - HE22 GLN 101 far 0 96 0 - 9.4-11.0 Violated in 19 structures by 0.12 A. Peak 483 from n15no.peaks (4.74, 8.08, 118.45 ppm; 4.27 A): 0 out of 2 assignments used, quality = 0.00: HA PRO 97 - H ALA 102 far 0 68 0 - 6.0-6.5 HA HIS 51 - H ALA 102 far 0 92 0 - 9.1-13.5 Violated in 20 structures by 1.97 A. Peak 484 from n15no.peaks (4.14, 8.08, 118.45 ppm; 3.20 A): 2 out of 3 assignments used, quality = 0.99: HA ALA 102 + H ALA 102 OK 98 98 100 100 2.7-2.8 3.0=100 HA PRO 98 + H ALA 102 OK 54 83 98 67 2.5-3.2 3438/467=24, 3437=24...(6) HA GLU 99 - H ALA 102 far 0 97 0 - 4.3-4.7 Violated in 0 structures by 0.00 A. Peak 485 from n15no.peaks (3.57, 8.08, 118.45 ppm; 4.11 A): 1 out of 1 assignment used, quality = 0.96: HA GLN 101 + H ALA 102 OK 96 96 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 486 from n15no.peaks (7.37, 7.97, 117.89 ppm; 3.12 A): 1 out of 4 assignments used, quality = 0.94: H ARG 103 + H VAL 104 OK 94 97 100 97 2.5-2.8 239/3.6=42, 226=38...(12) H ILE 100 - H VAL 104 far 0 100 0 - 6.1-6.9 H TRP 72 - H GLU 41 far 0 62 0 - 7.4-8.3 HZ2 TRP 72 - H GLU 41 far 0 85 0 - 7.4-9.2 Violated in 0 structures by 0.00 A. Peak 487 from n15no.peaks (7.46, 8.02, 116.42 ppm; 4.69 A increased from 3.75 A): 1 out of 3 assignments used, quality = 1.00: H GLN 107 + H ARG 108 OK 100 100 100 100 4.4-4.6 4.6=100 HE21 GLN 107 - H ARG 108 far 0 73 0 - 5.4-7.0 H SER 111 - H ARG 108 far 0 99 0 - 7.6-8.2 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 2 assignments used, quality = 1.00: HA VAL 104 + HE22 GLN 107 OK 100 100 100 100 1.9-3.0 489/1.7=78, 3588/2.3=66...(11) HD2 PRO 126 - HE22 GLN 107 far 0 81 0 - 7.2-17.5 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 2 assignments used, quality = 1.00: HA VAL 104 + HE21 GLN 107 OK 100 100 100 100 2.0-3.4 488/1.7=75, 3588/2.3=65...(12) HD2 PRO 126 - HE21 GLN 107 far 0 63 0 - 8.2-16.0 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 = 0.80: H GLY 106 + H GLN 107 OK 80 99 100 82 2.4-2.7 4.7=59, 4.7/509=29...(4) H ALA 102 - H GLN 107 far 0 99 0 - 8.7-8.9 Violated in 0 structures by 0.00 A. Peak 491 from n15no.peaks (8.02, 7.46, 118.05 ppm; 3.50 A): 0 out of 1 assignment used, quality = 0.00: H ARG 108 - H GLN 107 far 0 99 0 - 4.4-4.6 Violated in 20 structures by 1.01 A. Peak 492 from n15no.peaks (7.46, 8.07, 106.66 ppm; 4.86 A): 1 out of 2 assignments used, quality = 1.00: H GLN 107 + H GLY 106 OK 100 100 100 100 2.4-2.7 4.7=100 HE21 GLN 107 - H GLY 106 poor 17 73 30 76 3.7-5.9 ~503=54, 6.6/490=35, 489/524=20 Violated in 0 structures by 0.00 A. Peak 493 from n15no.peaks (8.58, 8.07, 106.66 ppm; 5.09 A): 1 out of 1 assignment used, quality = 0.99: H GLN 105 + H GLY 106 OK 99 99 100 100 2.7-2.8 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 3 assignments used, quality = 1.00: H VAL 104 + H GLN 105 OK 100 100 100 100 2.4-2.7 637=100, 2.8/1219=50...(8) H GLY 121 - H GLN 105 far 0 100 0 - 9.6-10.9 H ALA 115 - H GLN 105 far 0 73 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 495 from n15no.peaks (7.37, 8.58, 118.94 ppm; 4.09 A): 1 out of 2 assignments used, quality = 0.86: H ARG 103 + H GLN 105 OK 86 87 100 99 3.7-3.8 486/637=73, 3.6/513=57...(7) H ILE 100 - H GLN 105 far 0 95 0 - 7.7-8.2 Violated in 0 structures by 0.00 A. Peak 496 from n15no.peaks (4.13, 7.26, 110.68 ppm; 4.75 A): 1 out of 3 assignments used, quality = 1.00: HA ALA 102 + HE21 GLN 105 OK 100 100 100 100 3.6-4.6 1591=92, 1588/2.3=85...(9) HA PRO 98 - HE21 GLN 105 far 2 63 3 - 4.7-6.5 HA GLU 99 - HE21 GLN 105 far 0 87 0 - 8.6-9.9 Violated in 0 structures by 0.00 A. Peak 497 from n15no.peaks (4.14, 6.70, 110.68 ppm; 5.50 A increased from 5.03 A): 1 out of 2 assignments used, quality = 0.22: HA ALA 102 + HE22 GLN 105 OK 22 98 23 100 5.3-5.7 1588/2.3=95, 496/1.7=92...(9) HA PRO 98 - HE22 GLN 105 far 0 83 0 - 6.2-7.5 Violated in 20 structures by 0.14 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 2.2-2.5 3.6=100 HA ARG 108 + H ARG 108 OK 71 71 100 100 2.9-2.9 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 0 assignments used, quality = 0.00: Peak 500 from n15no.peaks (3.99, 8.02, 116.42 ppm; 4.25 A): 0 out of 3 assignments used, quality = 0.00: HA GLN 105 - H ARG 108 far 0 95 0 - 6.7-7.4 QA GLY 127 - H ARG 108 far 0 85 0 - 7.2-23.9 HB3 SER 111 - H ARG 108 far 0 99 0 - 9.9-11.6 Violated in 20 structures by 2.70 A. Peak 501 from n15no.peaks (3.64, 8.02, 116.42 ppm; 3.91 A): 1 out of 1 assignment used, quality = 0.53: HD2 PRO 109 + H ARG 108 OK 53 78 95 72 2.9-3.9 4.8=54, 3940/1251=31 Violated in 0 structures by 0.00 A. Peak 502 from n15no.peaks (3.20, 8.02, 116.42 ppm; 4.85 A): 0 out of 0 assignments used, quality = 0.00: Peak 503 from n15no.peaks (3.95, 6.90, 112.33 ppm; 4.76 A): 1 out of 6 assignments used, quality = 0.83: QA GLY 106 + HE22 GLN 107 OK 83 100 100 83 2.9-4.5 ~1232=53, 4.4/504=44...(5) QA GLY 127 - HE22 GLN 107 far 11 87 13 - 2.9-18.9 HA GLN 105 - HE22 GLN 107 far 2 73 3 - 4.8-7.0 HA ALA 115 - HE22 GLN 107 far 0 95 0 - 6.3-8.3 QA GLY 121 - HE22 GLN 107 far 0 65 0 - 7.0-8.4 HA ALA 116 - HE22 GLN 107 far 0 71 0 - 8.6-10.6 Violated in 0 structures by 0.00 A. Peak 504 from n15no.peaks (4.33, 6.90, 112.33 ppm; 5.36 A increased from 5.04 A): 1 out of 4 assignments used, quality = 0.99: HA GLN 107 + HE22 GLN 107 OK 99 99 100 99 3.9-5.1 5.7=83, 508/1.7=72...(5) HA LEU 122 - HE22 GLN 107 far 0 76 0 - 5.6-8.1 HA ARG 108 - HE22 GLN 107 far 0 87 0 - 6.3-8.5 HA ARG 123 - HE22 GLN 107 far 0 99 0 - 9.0-11.7 Violated in 0 structures by 0.00 A. Peak 505 from n15no.peaks (3.21, 7.49, 112.33 ppm; 5.26 A): 0 out of 1 assignment used, quality = 0.00: QD ARG 124 - HE21 GLN 107 far 0 97 0 - 7.3-13.4 Violated in 20 structures by 6.75 A. Peak 506 from n15no.peaks (3.96, 7.49, 112.33 ppm; 4.66 A): 0 out of 5 assignments used, quality = 0.00: QA GLY 106 - HE21 GLN 107 far 15 100 15 - 3.7-6.1 QA GLY 127 - HE21 GLN 107 far 7 97 8 - 2.9-17.7 QA GLY 121 - HE21 GLN 107 far 0 83 0 - 5.5-7.4 HA ALA 115 - HE21 GLN 107 far 0 83 0 - 6.0-8.1 HA GLN 105 - HE21 GLN 107 far 0 89 0 - 6.2-8.0 Violated in 13 structures by 0.17 A. Peak 507 from n15no.peaks (4.18, 7.49, 112.33 ppm; 4.83 A): 1 out of 2 assignments used, quality = 0.90: HA LEU 118 + HE21 GLN 107 OK 90 99 95 96 3.4-4.6 887/3915=75, 3.0/1239=64...(5) HA ARG 103 - HE21 GLN 107 far 5 100 5 - 4.5-6.3 Violated in 0 structures by 0.00 A. Peak 508 from n15no.peaks (4.33, 7.49, 112.33 ppm; 5.50 A increased from 4.50 A): 1 out of 4 assignments used, quality = 0.92: HA GLN 107 + HE21 GLN 107 OK 92 99 93 100 4.4-6.1 5.7=89, 504/1.7=85...(4) HA LEU 122 - HE21 GLN 107 poor 8 76 43 25 4.4-7.1 3.9/1240=24 HA ARG 108 - HE21 GLN 107 far 0 87 0 - 6.9-8.6 HA ARG 123 - HE21 GLN 107 far 0 99 0 - 8.3-10.2 Violated in 9 structures by 0.04 A. Peak 509 from n15no.peaks (8.58, 7.46, 118.05 ppm; 5.04 A): 1 out of 1 assignment used, quality = 0.98: H GLN 105 + H GLN 107 OK 98 99 100 99 4.0-4.2 3.5/1235=78, 3.6/528=74...(5) Violated in 0 structures by 0.00 A. Peak 510 from n15no.peaks (7.49, 6.90, 112.33 ppm; 2.40 A): 1 out of 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 2 assignments used, quality = 1.00: HE22 GLN 107 + HE21 GLN 107 OK 100 100 100 100 1.7-1.7 1.7=100 QD PHE 92 - HE21 GLN 107 far 0 90 0 - 9.1-11.5 Violated in 0 structures by 0.00 A. Peak 512 from n15no.peaks (8.56, 6.90, 112.33 ppm; 5.50 A increased from 4.91 A): 1 out of 1 assignment used, quality = 0.88: H GLN 105 + HE22 GLN 107 OK 88 92 100 95 4.2-5.6 3.6/488=80, 4.4/1243=61...(4) Violated in 2 structures by 0.00 A. Peak 513 from n15no.peaks (4.14, 8.58, 118.94 ppm; 3.82 A): 1 out of 3 assignments used, quality = 0.97: HA ALA 102 + H GLN 105 OK 97 98 100 99 3.4-3.7 1594=69, 1587/1216=63...(8) HA PRO 98 - H GLN 105 far 0 83 0 - 6.9-7.5 HA GLU 99 - H GLN 105 far 0 97 0 - 8.5-9.1 Violated in 0 structures by 0.00 A. Peak 514 from n15no.peaks (3.98, 8.58, 118.94 ppm; 3.30 A): 1 out of 5 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 - 4.6-4.6 QA GLY 127 - H GLN 105 far 0 97 0 - 5.9-18.3 HA GLN 91 - H GLN 105 far 0 98 0 - 9.8-11.4 QA GLY 121 - H GLN 105 far 0 100 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 515 from n15no.peaks (3.80, 8.58, 118.94 ppm; 3.80 A): 1 out of 2 assignments used, quality = 1.00: HA VAL 104 + H GLN 105 OK 100 100 100 100 3.5-3.5 3.6=100 HA3 GLY 94 - H GLN 105 far 0 95 0 - 7.2-8.5 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 = 0.83: HA GLN 101 + H GLN 105 OK 83 85 100 98 3.9-4.4 3597/1219=70, 738/637=66...(5) HD3 PRO 109 - H GLN 105 far 0 85 0 - 7.3-7.9 Violated in 2 structures by 0.00 A. Peak 517 from n15no.peaks (3.99, 7.26, 110.68 ppm; 4.94 A): 1 out of 5 assignments used, quality = 0.83: HA GLN 105 + HE21 GLN 105 OK 83 83 100 100 2.7-4.8 460/2.3=82, 5.7=66...(6) HA GLN 91 - HE21 GLN 105 far 0 73 0 - 6.2-7.9 HA ILE 100 - HE21 GLN 105 far 0 89 0 - 7.4-9.0 HA PHE 92 - HE21 GLN 105 far 0 100 0 - 8.3-9.7 QA GLY 127 - HE21 GLN 105 far 0 68 0 - 9.6-19.4 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 - 8.6-11.7 Violated in 20 structures by 5.96 A. Peak 520 from n15no.peaks (3.99, 6.70, 110.68 ppm; 5.50 A): 1 out of 5 assignments used, quality = 0.95: HA GLN 105 + HE22 GLN 105 OK 95 95 100 100 3.0-5.0 460/2.3=95, 5.7=91...(6) HA GLN 91 - HE22 GLN 105 far 4 89 5 - 5.3-6.9 HA PHE 92 - HE22 GLN 105 far 0 99 0 - 7.8-9.6 HA ILE 100 - HE22 GLN 105 far 0 73 0 - 8.5-10.7 HA PRO 112 - HE22 GLN 105 far 0 99 0 - 9.7-11.4 Violated in 0 structures by 0.00 A. Peak 521 from n15no.peaks (3.74, 6.70, 110.68 ppm; 5.50 A): 0 out of 2 assignments used, quality = 0.00: HA2 GLY 94 - HE22 GLN 105 poor 10 92 43 25 4.6-6.1 2.9/433=19, 1.8/3306=7 HA LEU 93 - HE22 GLN 105 far 5 97 5 - 3.9-6.5 Violated in 2 structures by 0.00 A. Peak 522 from n15no.peaks (4.14, 8.07, 106.66 ppm; 5.42 A increased from 5.10 A): 1 out of 3 assignments used, quality = 0.97: HA ALA 102 + H GLY 106 OK 97 98 100 99 4.8-5.2 1587/3.7=87, 513/4.7=72 HA PRO 98 - H GLY 106 far 0 83 0 - 9.1-9.8 HA GLU 99 - H GLY 106 far 0 97 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 523 from n15no.peaks (3.97, 8.07, 106.66 ppm; 3.80 A): 2 out of 3 assignments used, quality = 1.00: HA GLN 105 + H GLY 106 OK 100 100 100 100 3.4-3.5 3.6=100 QA GLY 106 + H GLY 106 OK 83 83 100 100 2.2-2.2 2.5=100 QA GLY 127 - H GLY 106 far 0 100 0 - 4.6-19.0 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 4 assignments used, quality = 0.71: HA VAL 104 + H GLY 106 OK 71 85 100 83 3.5-3.8 528/490=76, ~3609=26, 489/492=4 QA GLY 128 - H GLY 106 lone 0 78 28 1 2.7-18.0 HA3 GLY 94 - H GLY 106 far 0 63 0 - 9.8-11.1 HD2 PRO 126 - H GLY 106 far 0 99 0 - 9.9-17.8 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 2.9-2.9 3.0=100 HA ARG 108 - H GLN 107 far 0 71 0 - 4.7-5.1 Violated in 0 structures by 0.00 A. Peak 526 from n15no.peaks (4.13, 7.46, 118.05 ppm; 4.07 A): 0 out of 1 assignment used, quality = 0.00: HA ALA 102 - H GLN 107 far 0 99 0 - 7.1-7.3 Violated in 20 structures by 3.15 A. Peak 527 from n15no.peaks (3.97, 7.46, 118.05 ppm; 3.42 A): 1 out of 4 assignments used, quality = 0.83: QA GLY 106 + H GLN 107 OK 83 83 100 100 2.9-2.9 2.6=100 HA GLN 105 - H GLN 107 poor 16 100 23 73 3.4-3.7 3.6/490=39, 3.0/509=29...(4) QA GLY 127 - H GLN 107 far 0 100 0 - 5.5-20.5 QA GLY 121 - H GLN 107 far 0 100 0 - 9.7-10.8 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 2 assignments used, quality = 0.83: HA VAL 104 + H GLN 107 OK 83 85 100 97 3.0-3.8 2.3/1235=73, 3.6/509=41...(9) QA GLY 128 - H GLN 107 far 0 78 0 - 4.6-19.2 Violated in 0 structures by 0.00 A. Peak 529 from n15no.peaks (3.61, 7.46, 118.05 ppm; 4.30 A): 0 out of 1 assignment used, quality = 0.00: HD3 PRO 109 - H GLN 107 far 0 97 0 - 5.0-5.7 Violated in 20 structures by 1.08 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 0 87 0 - 6.7-8.5 Violated in 20 structures by 2.47 A. Peak 531 from n15no.peaks (7.91, 7.83, 119.62 ppm; 2.86 A): 1 out of 2 assignments used, quality = 0.81: H VAL 119 + H LEU 118 OK 81 100 100 81 2.4-2.7 3969/8239=28...(7) H VAL 119 - H ARG 123 far 0 46 0 - 5.7-6.8 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 2.5-2.8 599=100, 807/1312=42...(6) H ALA 55 - H VAL 419 far 0 98 0 - 8.1-11.5 Violated in 0 structures by 0.00 A. Peak 533 from n15no.peaks (8.51, 7.76, 120.22 ppm; 3.14 A): 1 out of 4 assignments used, quality = 0.98: H ALA 116 + H ALA 117 OK 98 100 100 98 2.5-2.9 631=85, 1662/1294=52...(11) H GLN 59 - H ALA 117 far 0 85 0 - 8.8-9.9 H LEU 68 - H ALA 417 far 0 100 0 - 9.1-12.7 H GLN 59 - H ALA 417 far 0 85 0 - 9.7-11.9 Violated in 0 structures by 0.00 A. Peak 534 from n15no.peaks (7.83, 7.95, 121.30 ppm; 2.92 A): 1 out of 2 assignments used, quality = 0.94: H GLU 114 + H ALA 115 OK 94 100 100 94 2.4-2.6 1277/1282=43...(14) H LEU 118 - H ALA 115 far 0 100 0 - 4.8-5.1 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 = 0.99: H GLU 113 + H GLU 114 OK 99 99 100 99 2.4-2.8 536=86, 1268/4.2=35...(13) H GLY 110 - H GLU 114 far 0 100 0 - 5.8-6.3 Violated in 0 structures by 0.00 A. Peak 536 from n15no.peaks (7.83, 8.93, 117.42 ppm; 3.47 A): 1 out of 2 assignments used, quality = 1.00: H GLU 114 + H GLU 113 OK 100 100 100 100 2.4-2.8 535=99, 4.2/1268=39...(13) H LEU 118 - H GLU 113 far 0 100 0 - 8.0-8.3 Violated in 0 structures by 0.00 A. Peak 537 from n15no.peaks (8.92, 7.45, 111.47 ppm; 3.28 A): 1 out of 2 assignments used, quality = 0.99: H GLY 110 + H SER 111 OK 99 100 100 99 2.2-2.6 538=81, 4.1/1261=31...(13) H GLU 113 - H SER 111 far 0 99 0 - 4.5-5.4 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 2.2-2.6 537=99, 1261/4.1=36...(13) H GLN 107 - H GLY 110 far 0 92 0 - 7.8-8.5 Violated in 0 structures by 0.00 A. Peak 539 from n15no.peaks (7.82, 8.92, 107.40 ppm; 5.50 A increased from 5.09 A): 0 out of 2 assignments used, quality = 0.00: H GLU 114 - H GLY 110 far 0 100 0 - 5.8-6.3 H LEU 118 - H GLY 110 far 0 98 0 - 8.1-8.9 Violated in 20 structures by 0.51 A. Peak 540 from n15no.peaks (7.93, 8.92, 107.40 ppm; 5.16 A): 1 out of 2 assignments used, quality = 0.90: H ALA 115 + H GLY 110 OK 90 95 95 100 4.4-5.2 566/537=78, 1283/4.1=75...(9) H GLN 91 - H GLY 110 far 0 90 0 - 8.0-9.3 Violated in 7 structures by 0.03 A. Peak 541 from n15no.peaks (7.83, 7.45, 111.47 ppm; 4.50 A increased from 4.00 A): 1 out of 2 assignments used, quality = 1.00: H GLU 114 + H SER 111 OK 100 100 100 100 3.9-4.3 563=100, 3.4/3857=74...(8) H LEU 118 - H SER 111 far 0 100 0 - 7.9-8.4 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 2 assignments used, quality = 1.00: H ALA 115 + H SER 111 OK 100 100 100 100 3.3-3.8 566=100, 1282/3857=68...(12) H GLN 91 - H SER 111 far 0 73 0 - 7.8-9.1 Violated in 0 structures by 0.00 A. Peak 543 from n15no.peaks (7.94, 8.93, 117.42 ppm; 4.47 A): 1 out of 3 assignments used, quality = 1.00: H ALA 115 + H GLU 113 OK 100 100 100 100 3.5-4.3 564=100, 534/535=83...(10) H GLN 91 - H GLU 113 far 0 73 0 - 9.4-10.5 H ARG 70 - H GLU 413 far 0 83 0 - 9.7-13.5 Violated in 0 structures by 0.00 A. Peak 544 from n15no.peaks (8.51, 8.93, 117.42 ppm; 5.19 A increased from 4.88 A): 1 out of 3 assignments used, quality = 1.00: H ALA 116 + H GLU 113 OK 100 100 100 100 4.6-5.1 634=95, 2446/3.0=79...(9) H LEU 89 - H GLU 113 far 0 100 0 - 6.7-7.7 H LEU 68 - H GLU 413 far 0 100 0 - 7.3-10.4 Violated in 0 structures by 0.00 A. Peak 545 from n15no.peaks (5.02, 8.93, 117.42 ppm; 4.55 A): 1 out of 1 assignment used, quality = 1.00: HA SER 111 + H GLU 113 OK 100 100 100 100 4.0-4.5 3.0/550=74, 3732/549=68...(7) Violated in 1 structures by 0.00 A. Peak 547 from n15no.peaks (3.80, 8.93, 117.42 ppm; 3.30 A): 1 out of 6 assignments used, quality = 1.00: HA GLU 113 + H GLU 113 OK 100 100 100 100 2.8-2.9 3.0=100 HD3 PRO 112 - H GLU 113 far 0 100 0 - 3.8-3.9 HA ARG 66 - H GLU 413 far 0 100 0 - 7.1-10.8 HA2 GLY 110 - H GLU 113 far 0 87 0 - 7.1-8.1 HA LEU 62 - H GLU 413 far 0 83 0 - 8.4-9.0 HA LEU 62 - H GLU 113 far 0 83 0 - 8.6-9.2 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 5 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 25 92 28 97 2.2-4.3 1.8/550=72, 3725=52...(5) HA PHE 92 - H GLU 113 far 0 93 0 - 8.4-9.0 HA GLN 59 - H GLU 113 far 0 76 0 - 8.6-9.6 HA GLN 59 - H GLU 413 far 0 76 0 - 9.5-11.3 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 4 assignments used, quality = 0.97: HD2 PRO 112 + H GLU 113 OK 97 99 100 98 2.6-2.8 2.3/3814=44, 2.3/3812=43...(9) HA ALA 63 - H GLU 413 far 7 71 10 - 3.8-5.0 HA GLN 64 - H GLU 413 far 0 99 0 - 4.2-5.7 HA ALA 63 - H GLU 113 far 0 71 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 550 from n15no.peaks (4.31, 8.93, 117.42 ppm; 3.95 A): 1 out of 2 assignments used, quality = 0.97: HB2 SER 111 + H GLU 113 OK 97 100 100 97 2.1-2.6 3736=69, 1.8/3725=56...(5) HA ALA 61 - H GLU 413 far 0 100 0 - 7.0-8.9 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 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 553 from n15no.peaks (4.47, 7.45, 111.47 ppm; 4.59 A increased from 3.87 A): 1 out of 2 assignments used, quality = 0.97: HA PRO 109 + H SER 111 OK 97 97 100 100 4.0-4.5 2.3/1261=86, 3.6/537=77...(12) HA LEU 87 - H SER 111 far 0 78 0 - 8.8-9.8 Violated in 0 structures by 0.00 A. Peak 554 from n15no.peaks (4.31, 7.45, 111.47 ppm; 3.93 A increased from 3.70 A): 1 out of 3 assignments used, quality = 1.00: HB2 SER 111 + H SER 111 OK 100 100 100 100 3.5-3.9 3.8=100 HA ARG 108 - H SER 111 far 0 100 0 - 6.1-6.5 HA GLN 107 - H SER 111 far 0 90 0 - 9.4-10.3 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 3 assignments used, quality = 0.00: HA GLU 114 - H SER 111 far 0 100 0 - 5.7-6.3 HA GLU 85 - H SER 111 far 0 98 0 - 7.7-9.4 HA ALA 63 - H SER 411 far 0 85 0 - 8.7-9.3 Violated in 20 structures by 1.81 A. Peak 557 from n15no.peaks (3.99, 7.45, 111.47 ppm; 3.86 A): 1 out of 5 assignments used, quality = 1.00: HB3 SER 111 + H SER 111 OK 100 100 100 100 2.7-3.9 3.8=100 HA PRO 112 - H SER 111 far 0 93 0 - 4.8-5.1 HA PHE 92 - H SER 111 far 0 100 0 - 9.0-9.9 HA GLN 105 - H SER 111 far 0 83 0 - 9.3-10.6 HA GLN 91 - H SER 111 far 0 73 0 - 9.6-10.9 Violated in 4 structures by 0.01 A. Peak 558 from n15no.peaks (3.82, 7.45, 111.47 ppm; 3.63 A): 1 out of 4 assignments used, quality = 1.00: HA2 GLY 110 + H SER 111 OK 100 100 100 100 3.1-3.4 3.6=100 HD3 PRO 112 - H SER 111 far 0 97 0 - 4.8-5.0 HA GLU 113 - H SER 111 far 0 87 0 - 6.9-7.4 HA VAL 104 - H SER 111 far 0 85 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 559 from n15no.peaks (5.00, 8.92, 107.40 ppm; 5.17 A): 1 out of 1 assignment used, quality = 0.89: HA SER 111 + H GLY 110 OK 89 90 100 98 4.7-4.9 3.0/537=96, 3737/1258=57 Violated in 0 structures by 0.00 A. Peak 560 from n15no.peaks (4.47, 8.92, 107.40 ppm; 3.64 A increased from 3.06 A): 1 out of 2 assignments used, quality = 0.97: HA PRO 109 + H GLY 110 OK 97 97 100 100 3.6-3.6 3.6=100 HA LEU 87 - H GLY 110 far 0 78 0 - 8.6-10.3 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 3 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 far 0 85 0 - 3.8-4.3 HB2 SER 111 - H GLY 110 far 0 95 0 - 5.9-6.2 Violated in 0 structures by 0.00 A. Peak 562 from n15no.peaks (3.82, 8.92, 107.40 ppm; 3.29 A): 1 out of 4 assignments used, quality = 1.00: HA2 GLY 110 + H GLY 110 OK 100 100 100 100 2.9-2.9 3.0=100 HD3 PRO 112 - H GLY 110 far 0 97 0 - 6.8-7.0 HA VAL 104 - H GLY 110 far 0 85 0 - 8.9-9.8 HA GLU 113 - H GLY 110 far 0 87 0 - 8.9-9.5 Violated in 0 structures by 0.00 A. Peak 563 from n15no.peaks (7.46, 7.83, 120.84 ppm; 4.41 A increased from 3.92 A): 1 out of 1 assignment used, quality = 1.00: H SER 111 + H GLU 114 OK 100 100 100 100 3.9-4.3 541=94, 3857/3.4=71...(8) Violated in 0 structures by 0.00 A. Peak 564 from n15no.peaks (8.93, 7.95, 121.30 ppm; 4.41 A increased from 4.15 A): 1 out of 2 assignments used, quality = 1.00: H GLU 113 + H ALA 115 OK 100 100 100 100 3.5-4.3 543=96, 535/534=80...(10) H GLY 110 - H ALA 115 far 2 97 3 - 4.4-5.2 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 2 assignments used, quality = 0.99: H ALA 116 + H ALA 115 OK 99 100 100 99 2.8-3.0 630=87, 982/2.9=50...(10) H LEU 89 - H ALA 115 far 0 100 0 - 7.6-8.4 Violated in 0 structures by 0.00 A. Peak 566 from n15no.peaks (7.46, 7.95, 121.30 ppm; 3.98 A): 1 out of 2 assignments used, quality = 1.00: H SER 111 + H ALA 115 OK 100 100 100 100 3.3-3.8 542=86, 3857/1282=63...(12) H GLN 107 - H ALA 115 far 0 99 0 - 8.7-10.1 Violated in 0 structures by 0.00 A. Peak 567 from n15no.peaks (3.80, 7.95, 121.30 ppm; 5.09 A increased from 4.07 A): 1 out of 5 assignments used, quality = 1.00: HA GLU 113 + H ALA 115 OK 100 100 100 100 4.4-4.9 3.6/534=92, 3.0/564=79...(6) HD3 PRO 112 - H ALA 115 far 0 100 0 - 5.7-6.0 HA2 GLY 110 - H ALA 115 far 0 87 0 - 6.2-6.9 HA VAL 104 - H ALA 115 far 0 100 0 - 7.8-9.4 HA LEU 62 - H ALA 115 far 0 83 0 - 9.4-10.4 Violated in 0 structures by 0.00 A. Peak 568 from n15no.peaks (4.09, 7.95, 121.30 ppm; 3.57 A): 1 out of 3 assignments used, quality = 1.00: HA GLU 114 + H ALA 115 OK 100 100 100 100 3.5-3.6 3.6=100 HA ALA 63 - H ALA 415 far 0 96 0 - 6.5-8.3 HA GLU 85 - H ALA 115 far 0 90 0 - 9.3-11.0 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 8 assignments used, quality = 0.95: HA ALA 115 + H ALA 115 OK 95 95 100 100 2.7-2.8 3.0=100 HA ALA 116 - H ALA 115 far 0 71 0 - 5.4-5.5 HA LEU 89 - H ALA 115 far 0 93 0 - 5.5-6.0 HA GLN 59 - H ALA 115 far 0 99 0 - 8.9-9.6 HA GLN 105 - H ALA 115 far 0 73 0 - 9.0-10.3 QA GLY 121 - H ALA 115 far 0 65 0 - 9.5-10.5 QA GLY 127 - H ALA 115 far 0 87 0 - 9.7-23.0 HA GLN 91 - H ALA 115 far 0 83 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 570 from n15no.peaks (4.10, 7.83, 120.84 ppm; 3.23 A): 1 out of 4 assignments used, quality = 0.97: HA GLU 114 + H GLU 114 OK 97 97 100 100 2.8-2.9 3.0=100 HA GLN 64 - H GLU 414 far 0 76 0 - 5.0-6.7 HA ALA 63 - H GLU 414 far 0 100 0 - 6.0-7.2 HA GLU 85 - H GLU 114 far 0 73 0 - 9.0-10.7 Violated in 0 structures by 0.00 A. Peak 571 from n15no.peaks (3.79, 7.83, 120.84 ppm; 3.93 A): 1 out of 4 assignments used, quality = 1.00: HA GLU 113 + H GLU 114 OK 100 100 100 100 3.5-3.6 3.6=100 HD3 PRO 112 - H GLU 114 far 0 96 0 - 5.4-5.9 HA2 GLY 110 - H GLU 114 far 0 71 0 - 6.3-7.0 HA ARG 66 - H GLU 414 far 0 99 0 - 9.2-12.3 Violated in 0 structures by 0.00 A. Peak 572 from n15no.peaks (5.02, 7.83, 120.84 ppm; 5.14 A): 1 out of 1 assignment used, quality = 0.99: HA SER 111 + H GLU 114 OK 99 100 100 99 4.8-5.1 3.0/563=80, 545/535=73...(6) Violated in 1 structures by 0.00 A. Peak 573 from n15no.peaks (4.47, 7.95, 121.30 ppm; 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 4.6-5.3 2.3/1283=99, 2.3/3704=93...(12) Violated in 5 structures by 0.01 A. Peak 574 from n15no.peaks (7.84, 7.76, 120.22 ppm; 2.84 A increased from 2.52 A): 1 out of 2 assignments used, quality = 0.78: H LEU 118 + H ALA 117 OK 78 100 100 78 2.4-2.8 1694/1695=48, 4.6=23...(5) H GLU 114 - H ALA 117 far 0 98 0 - 4.7-5.1 Violated in 1 structures by 0.00 A. Peak 575 from n15no.peaks (3.82, 7.76, 120.22 ppm; 5.05 A increased from 4.25 A): 1 out of 6 assignments used, quality = 0.69: HA GLU 113 + H ALA 117 OK 69 71 100 97 4.4-4.9 1623/1294=80, 4.8/577=63 QA GLY 128 - H ALA 117 far 0 92 0 - 5.3-19.1 HA VAL 104 - H ALA 117 far 0 68 0 - 8.0-9.3 HD3 PRO 112 - H ALA 117 far 0 89 0 - 9.0-9.5 HD3 PRO 58 - H ALA 417 far 0 99 0 - 9.3-12.8 HD2 PRO 126 - H ALA 117 far 0 100 0 - 9.8-18.7 Violated in 0 structures by 0.00 A. Peak 576 from n15no.peaks (3.91, 7.76, 120.22 ppm; 3.76 A): 1 out of 4 assignments used, quality = 0.96: HA ALA 116 + H ALA 117 OK 96 96 100 100 3.5-3.6 3.6=100 HA ALA 115 - H ALA 117 far 0 73 0 - 4.0-4.8 HA LEU 89 - H ALA 117 far 0 76 0 - 8.7-9.4 HA LEU 65 - H ALA 417 far 0 100 0 - 9.3-12.0 Violated in 0 structures by 0.00 A. Peak 577 from n15no.peaks (4.11, 7.76, 120.22 ppm; 3.70 A): 1 out of 6 assignments used, quality = 0.65: HA GLU 114 + H ALA 117 OK 65 73 100 88 3.1-3.6 2062/1296=61...(5) HA GLN 64 - H ALA 417 far 0 98 0 - 5.0-9.1 HA ALA 63 - H ALA 417 far 0 97 0 - 6.9-9.5 HD2 PRO 112 - H ALA 117 far 0 78 0 - 8.4-8.9 HD2 PRO 58 - H ALA 417 far 0 83 0 - 9.1-13.6 HA TYR 52 - H ALA 417 far 0 97 0 - 9.6-11.9 Violated in 0 structures by 0.00 A. Peak 578 from n15no.peaks (4.23, 7.76, 120.22 ppm; 3.14 A): 1 out of 4 assignments used, quality = 0.96: HA ALA 117 + H ALA 117 OK 96 96 100 100 2.7-2.9 2.9=100 HA GLU 60 - H ALA 417 far 0 99 0 - 5.4-6.6 HA THR 56 - H ALA 417 far 0 73 0 - 6.2-10.0 HA2 GLY 57 - H ALA 417 far 0 81 0 - 8.2-12.2 Violated in 0 structures by 0.00 A. Peak 579 from n15no.peaks (8.44, 7.88, 121.03 ppm; 4.24 A): 1 out of 1 assignment used, quality = 0.65: H ARG 44 + H ALA 42 OK 65 87 90 84 3.8-4.3 160/3.6=61, 121/4.6=49 Violated in 5 structures by 0.03 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 2.7-2.8 2.9=100 HA2 GLY 39 - H ALA 42 far 0 97 0 - 3.3-3.9 HA ALA 43 - H ALA 42 far 0 100 0 - 5.2-5.5 HA LEU 68 - H ALA 42 far 0 92 0 - 8.8-11.7 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 1 assignment used, quality = 0.99: QE PHE 92 + H VAL 119 OK 99 99 100 100 4.2-5.5 3973/1312=93...(8) Violated in 1 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 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 584 from n15no.peaks (3.94, 7.90, 119.43 ppm; 3.60 A): 1 out of 6 assignments used, quality = 0.73: HA ALA 116 + H VAL 119 OK 73 87 98 86 3.0-3.6 3883/3969=44...(6) HA ALA 115 - H VAL 119 far 0 99 0 - 4.2-5.2 QA GLY 127 - H VAL 119 far 0 71 0 - 7.6-17.4 QA GLY 106 - H VAL 119 far 0 98 0 - 8.9-9.9 HA GLN 59 - H VAL 119 far 0 95 0 - 9.3-10.2 HA LEU 89 - H VAL 119 far 0 99 0 - 9.6-10.9 Violated in 2 structures by 0.00 A. Peak 585 from n15no.peaks (4.21, 7.90, 119.43 ppm; 3.74 A): 1 out of 4 assignments used, quality = 0.92: HA LEU 118 + H VAL 119 OK 92 92 100 100 3.5-3.6 3.6=100 HA GLU 60 - H VAL 419 far 0 90 0 - 6.6-8.3 HA2 GLY 57 - H VAL 419 far 0 100 0 - 7.9-10.7 HA ARG 103 - H VAL 119 far 0 71 0 - 8.0-9.4 Violated in 0 structures by 0.00 A. Peak 586 from n15no.peaks (3.94, 7.83, 119.62 ppm; 4.19 A increased from 3.72 A): 2 out of 8 assignments used, quality = 0.99: HA ALA 115 + H LEU 118 OK 96 99 100 97 3.2-4.1 3942/3921=61...(5) HA ALA 116 + H LEU 118 OK 85 87 100 98 3.7-4.1 3.6/574=74, 584/531=73...(5) QA GLY 127 - H LEU 118 far 0 71 0 - 6.6-18.9 QA GLY 127 - H ARG 123 far 0 27 0 - 7.1-12.1 HA ALA 116 - H ARG 123 far 0 35 0 - 8.0-9.5 QA GLY 106 - H LEU 118 far 0 98 0 - 9.3-10.5 HA LEU 89 - H LEU 118 far 0 99 0 - 9.4-10.1 HA ALA 115 - H ARG 123 far 0 45 0 - 9.8-11.8 Violated in 0 structures by 0.00 A. Peak 587 from n15no.peaks (4.44, 8.49, 109.93 ppm; 4.78 A): 1 out of 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 4 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 2 100 3 - 4.2-13.6 QA GLY 106 - H GLY 127 far 0 65 0 - 5.9-18.4 HA GLN 105 - H GLY 127 far 0 100 0 - 9.8-21.5 Violated in 0 structures by 0.00 A. Peak 589 from n15no.peaks (8.01, 8.25, 123.25 ppm; 3.86 A): 1 out of 1 assignment used, quality = 0.82: H ARG 124 + H GLU 125 OK 82 99 85 97 1.6-4.3 3.0/605=72, 590=68...(5) Violated in 2 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 1.6-4.3 589=99, 605/3.0=85...(5) Violated in 0 structures by 0.00 A. Peak 591 from n15no.peaks (7.82, 8.00, 120.99 ppm; 3.63 A): 1 out of 2 assignments used, quality = 0.91: H ARG 123 + H ARG 124 OK 91 96 98 98 2.5-3.6 609=95, 1300/4.0=39...(4) H LEU 118 - H ARG 124 far 0 89 0 - 9.4-11.4 Violated in 1 structures by 0.01 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 97 2.4-2.7 617=82, 597/594=29...(9) H VAL 104 - H LEU 122 far 0 100 0 - 5.9-7.1 Violated in 0 structures by 0.00 A. Peak 593 from n15no.peaks (7.82, 7.64, 120.60 ppm; 3.08 A): 1 out of 2 assignments used, quality = 0.91: H ARG 123 + H LEU 122 OK 91 96 100 95 2.2-2.6 603=75, 3985/3.0=34...(7) H LEU 118 - H LEU 122 far 0 89 0 - 5.5-6.2 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 3.6-4.0 597/592=82, 3.6/616=69...(7) H ALA 55 - H LEU 422 far 0 98 0 - 7.5-10.4 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 2.4-2.7 597=100, 1496/1495=43...(7) H ALA 55 - H GLY 421 far 0 98 0 - 7.5-10.7 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 2.4-2.7 596=79, 1495/1496=36...(7) H VAL 104 - H ASP 120 far 0 100 0 - 6.7-8.1 H ALA 115 - H ASP 120 far 0 73 0 - 8.1-8.5 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 2.5-2.8 532=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 8 assignments used, quality = 0.99: HA GLU 54 + H ALA 55 OK 99 99 100 100 3.5-3.6 3.6=100 HD2 PRO 97 - H ALA 355 far 0 83 0 - 5.6-8.4 QA GLY 128 - H ALA 355 far 0 100 0 - 5.6-18.7 HD3 PRO 58 - H ALA 355 far 0 76 0 - 6.5-8.6 HD3 PRO 58 - H ALA 55 far 0 76 0 - 7.0-8.1 HA GLU 54 - H ALA 355 far 0 99 0 - 7.0-9.0 HD2 PRO 97 - H ALA 55 far 0 83 0 - 8.1-10.4 HD2 PRO 126 - H ALA 355 far 0 90 0 - 8.7-15.9 Violated in 0 structures by 0.00 A. Peak 602 from n15no.peaks (4.74, 8.40, 119.93 ppm; 4.06 A): 0 out of 2 assignments used, quality = 0.00: HA PRO 97 - H ALA 355 far 0 68 0 - 9.1-11.4 HA HIS 51 - H ALA 55 far 0 92 0 - 9.2-10.4 Violated in 20 structures by 5.03 A. Peak 603 from n15no.peaks (7.65, 7.80, 119.44 ppm; 3.34 A): 1 out of 6 assignments used, quality = 0.99: H LEU 122 + H ARG 123 OK 99 100 100 99 2.2-2.6 593=96, 3.0/3985=48...(7) HE21 GLN 64 - H LEU 418 far 0 46 0 - 5.2-7.7 H LEU 122 - H LEU 118 far 0 46 0 - 5.5-6.2 HE21 GLN 59 - H LEU 118 far 0 22 0 - 6.7-8.0 HE21 GLN 64 - H ARG 423 far 0 100 0 - 8.6-13.2 HE21 GLN 59 - H ARG 123 far 0 60 0 - 9.3-11.5 Violated in 0 structures by 0.00 A. Peak 604 from n15no.peaks (4.61, 8.25, 123.25 ppm; 3.77 A): 1 out of 1 assignment used, quality = 0.71: HA GLU 125 + H GLU 125 OK 71 71 100 100 2.3-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 605 from n15no.peaks (4.38, 8.25, 123.25 ppm; 3.12 A): 1 out of 1 assignment used, quality = 0.82: HA ARG 124 + H GLU 125 OK 82 97 100 85 2.2-3.1 3.6=67, 3.0/589=38, 573/4.3=28 Violated in 0 structures by 0.00 A. Peak 606 from n15no.peaks (3.80, 8.25, 123.25 ppm; 5.05 A increased from 4.75 A): 1 out of 2 assignments used, quality = 0.81: HD2 PRO 126 + H GLU 125 OK 81 81 100 100 2.9-4.8 4.7=100 HA VAL 104 - H GLU 125 far 0 100 0 - 9.3-14.1 Violated in 0 structures by 0.00 A. Peak 608 from n15no.peaks (4.34, 8.00, 120.99 ppm; 3.32 A): 2 out of 2 assignments used, quality = 0.76: HA ARG 124 + H ARG 124 OK 68 68 100 100 2.8-2.9 3.0=100 HA ARG 123 + H ARG 124 OK 25 93 30 90 2.3-3.6 3.6=81, 3.0/609=48, 4021/1340=4 Violated in 0 structures by 0.00 A. Peak 609 from n15no.peaks (8.01, 7.80, 119.44 ppm; 3.57 A): 1 out of 3 assignments used, quality = 0.92: H ARG 124 + H ARG 123 OK 92 99 98 95 2.5-3.6 591=90, 4.0/1300=39...(4) H ARG 108 - H LEU 118 far 0 43 0 - 8.2-9.3 H ARG 124 - H LEU 118 far 0 45 0 - 9.4-11.4 Violated in 3 structures by 0.02 A. Peak 610 from n15no.peaks (4.57, 7.80, 119.44 ppm; 4.23 A): 1 out of 4 assignments used, quality = 0.95: HA ASP 120 + H ARG 123 OK 95 99 100 96 3.3-4.2 4031/3.4=56, 614/593=54...(5) HA GLU 125 - H ARG 123 far 0 85 0 - 5.1-8.4 HA ASP 120 - H LEU 118 far 0 45 0 - 6.6-6.9 HA GLU 125 - H LEU 118 far 0 34 0 - 9.7-16.3 Violated in 0 structures by 0.00 A. Peak 611 from n15no.peaks (4.31, 7.80, 119.44 ppm; 2.98 A): 1 out of 9 assignments used, quality = 0.92: HA ARG 123 + H ARG 123 OK 92 92 100 100 2.3-2.9 3.0=100 HA LEU 122 - H ARG 123 far 0 100 0 - 3.2-3.6 HB THR 56 - H ARG 423 far 0 81 0 - 6.6-9.5 HA LEU 122 - H LEU 118 far 0 46 0 - 7.9-8.8 HA ARG 108 - H LEU 118 far 0 46 0 - 8.6-9.8 HA ALA 61 - H LEU 418 far 0 46 0 - 8.6-10.2 HB2 SER 111 - H LEU 118 far 0 46 0 - 8.9-9.6 HA GLN 107 - H LEU 118 far 0 37 0 - 9.0-9.4 HA ARG 123 - H LEU 118 far 0 38 0 - 9.5-10.7 Violated in 0 structures by 0.00 A. Peak 612 from n15no.peaks (3.33, 7.80, 119.44 ppm; 4.59 A): 1 out of 2 assignments used, quality = 0.97: QD ARG 123 + H ARG 123 OK 97 99 98 100 3.4-4.6 2.2/1300=82, 2.5/3565=79...(9) QD ARG 123 - H LEU 118 far 0 45 0 - 8.1-9.6 Violated in 3 structures by 0.01 A. Peak 613 from n15no.peaks (4.32, 7.64, 120.60 ppm; 3.12 A): 1 out of 3 assignments used, quality = 0.99: HA LEU 122 + H LEU 122 OK 99 99 100 100 2.8-2.9 3.0=100 HA ARG 123 - H LEU 122 far 0 99 0 - 4.7-5.0 HB THR 56 - H LEU 422 far 0 63 0 - 7.9-10.2 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 = 0.94: HA ASP 120 + H LEU 122 OK 94 100 95 99 3.8-4.5 3.6/592=74, 3.0/594=61...(6) HA GLU 125 - H LEU 122 far 0 68 0 - 5.0-10.3 Violated in 1 structures by 0.01 A. Peak 615 from n15no.peaks (3.96, 7.64, 120.60 ppm; 3.38 A): 1 out of 4 assignments used, quality = 0.96: QA GLY 121 + H LEU 122 OK 96 96 100 100 2.7-2.9 2.5=100 QA GLY 127 - H LEU 122 far 0 100 0 - 5.8-13.8 HA ALA 115 - H LEU 122 far 0 63 0 - 8.3-9.4 QA GLY 106 - H LEU 122 far 0 95 0 - 9.2-10.8 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 = 0.96: HA VAL 119 + H LEU 122 OK 96 100 98 99 3.3-3.8 3963=49, 4006/3995=49...(10) Violated in 3 structures by 0.01 A. Peak 617 from n15no.peaks (7.65, 7.97, 105.36 ppm; 3.42 A): 1 out of 3 assignments used, quality = 1.00: H LEU 122 + H GLY 121 OK 100 100 100 100 2.4-2.7 592=100, 594/597=34...(9) HE21 GLN 64 - H GLY 421 far 0 100 0 - 5.5-9.6 HE21 GLN 59 - H GLY 121 far 0 60 0 - 8.0-9.4 Violated in 0 structures by 0.00 A. Peak 618 from n15no.peaks (4.55, 7.97, 105.36 ppm; 3.99 A): 1 out of 1 assignment used, quality = 0.99: HA ASP 120 + H GLY 121 OK 99 99 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 619 from n15no.peaks (4.20, 7.97, 105.36 ppm; 3.80 A): 1 out of 4 assignments used, quality = 0.86: HA LEU 118 + H GLY 121 OK 86 99 100 88 3.3-3.7 1857=65, 4.4/1320=29...(6) HA GLU 60 - H GLY 421 far 0 76 0 - 8.3-10.4 HA ARG 103 - H GLY 121 far 0 87 0 - 9.2-10.9 HA2 GLY 57 - H GLY 421 far 0 99 0 - 9.2-11.5 Violated in 3 structures by 0.00 A. Peak 620 from n15no.peaks (3.96, 7.97, 105.36 ppm; 2.90 A): 1 out of 3 assignments used, quality = 0.83: QA GLY 121 + H GLY 121 OK 83 83 100 100 2.2-2.2 2.5=100 QA GLY 127 - H GLY 121 far 0 97 0 - 5.8-15.7 HA ALA 115 - H GLY 121 far 0 83 0 - 7.4-8.6 Violated in 0 structures by 0.00 A. Peak 621 from n15no.peaks (3.49, 7.97, 105.36 ppm; 5.11 A increased from 4.54 A): 1 out of 1 assignment used, quality = 1.00: HA VAL 119 + H GLY 121 OK 100 100 100 100 4.1-4.9 3.6/597=88, 616/592=86...(6) Violated in 0 structures by 0.00 A. Peak 622 from n15no.peaks (4.55, 8.39, 120.25 ppm; 3.50 A): 1 out of 1 assignment used, quality = 0.99: HA ASP 120 + H ASP 120 OK 99 99 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 623 from n15no.peaks (3.48, 8.39, 120.25 ppm; 4.06 A): 1 out of 1 assignment used, quality = 1.00: HA VAL 119 + H ASP 120 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 624 from n15no.peaks (3.92, 8.39, 120.25 ppm; 4.30 A increased from 4.05 A): 1 out of 2 assignments used, quality = 0.80: HA ALA 116 + H ASP 120 OK 80 100 90 89 3.5-4.5 3959/807=60, 1759/806=57 HA ALA 115 - H ASP 120 far 0 89 0 - 6.5-7.3 Violated in 3 structures by 0.03 A. Peak 625 from n15no.peaks (4.26, 8.39, 120.25 ppm; 4.02 A increased from 3.57 A): 1 out of 3 assignments used, quality = 0.78: HA ALA 117 + H ASP 120 OK 78 87 100 90 3.4-3.9 3905=67, 3900/1496=52 HA THR 56 - H ASP 420 far 5 99 5 - 4.0-5.4 HA ALA 55 - H ASP 420 far 0 83 0 - 5.3-10.0 Violated in 0 structures by 0.00 A. Peak 626 from n15no.peaks (4.56, 7.90, 119.43 ppm; 5.50 A increased from 4.69 A): 1 out of 2 assignments used, quality = 1.00: HA ASP 120 + H VAL 119 OK 100 100 100 100 5.1-5.4 3.0/599=99, 1761/3979=74 HA GLU 125 - H VAL 119 far 0 68 0 - 9.4-14.7 Violated in 0 structures by 0.00 A. Peak 627 from n15no.peaks (6.92, 7.90, 119.43 ppm; 4.66 A): 0 out of 5 assignments used, quality = 0.00: HE22 GLN 59 - H VAL 119 far 0 100 0 - 5.3-6.4 HZ PHE 92 - H VAL 119 far 0 71 0 - 5.3-6.9 QD PHE 92 - H VAL 119 far 0 100 0 - 5.9-6.9 HE22 GLN 107 - H VAL 119 far 0 89 0 - 6.2-7.4 H LEU 96 - H VAL 119 far 0 87 0 - 7.0-8.9 Violated in 20 structures by 0.20 A. Peak 628 from n15no.peaks (6.89, 8.39, 120.25 ppm; 5.50 A increased from 5.33 A): 0 out of 5 assignments used, quality = 0.00: HE22 GLN 64 - H ASP 420 lone 0 90 50 1 3.6-8.2 HZ PHE 92 - H ASP 120 far 0 100 0 - 5.6-7.2 HE22 GLN 59 - H ASP 120 far 0 65 0 - 5.7-6.4 HE22 GLN 107 - H ASP 120 far 0 95 0 - 7.9-9.4 H PHE 50 - H ASP 420 far 0 99 0 - 9.1-14.9 Violated in 5 structures by 0.02 A. Peak 629 from n15no.peaks (6.86, 7.94, 115.44 ppm; 5.26 A): 0 out of 1 assignment used, quality = 0.00: HE22 GLN 64 - H GLY 428 far 0 99 0 - 5.4-21.3 Violated in 20 structures by 15.44 A. 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 2.8-3.0 565=100, 2.9/982=55...(10) H ARG 70 - H LEU 68 far 0 65 0 - 3.7-4.1 H GLY 121 - H ALA 116 far 0 90 0 - 7.5-8.3 H VAL 104 - H ALA 116 far 0 90 0 - 8.9-10.2 H GLY 128 - H ALA 116 far 0 97 0 - 9.1-23.3 Violated in 0 structures by 0.00 A. Peak 631 from n15no.peaks (7.76, 8.51, 119.75 ppm; 3.31 A): 1 out of 7 assignments used, quality = 1.00: H ALA 117 + H ALA 116 OK 100 100 100 100 2.5-2.9 533=100, 1294/1662=57...(10) H ALA 61 - H ALA 416 far 0 73 0 - 7.6-8.1 H GLY 94 - H ALA 116 far 0 97 0 - 8.4-9.3 H GLU 90 - H ALA 116 far 0 87 0 - 9.0-9.5 H ALA 117 - H LEU 368 far 0 71 0 - 9.1-12.7 H ALA 61 - H LEU 68 far 0 46 0 - 9.6-10.4 H ALA 61 - H ALA 116 far 0 73 0 - 10.0-11.2 Violated in 0 structures by 0.00 A. Peak 634 from n15no.peaks (8.93, 8.51, 119.75 ppm; 5.26 A increased from 4.95 A): 1 out of 3 assignments used, quality = 1.00: H GLU 113 + H ALA 116 OK 100 100 100 100 4.6-5.1 544=100, 564/565=79...(9) H GLY 110 - H ALA 116 far 0 99 0 - 7.0-7.8 H GLU 113 - H LEU 368 far 0 71 0 - 7.3-10.4 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 2 assignments used, quality = 1.00: HE21 GLN 105 + HE22 GLN 105 OK 100 100 100 100 1.7-1.7 1.7=100 QD PHE 47 - HE22 GLN 105 far 0 90 0 - 9.5-11.5 Violated in 0 structures by 0.00 A. Peak 636 from n15no.peaks (6.70, 7.26, 110.68 ppm; 2.40 A): 1 out of 3 assignments used, quality = 1.00: HE22 GLN 105 + HE21 GLN 105 OK 100 100 100 100 1.7-1.7 1.7=100 HE22 GLN 101 - HE21 GLN 105 far 0 93 0 - 3.9-4.8 HE21 GLN 91 - HE21 GLN 105 far 0 65 0 - 6.7-9.9 Violated in 0 structures by 0.00 A. Peak 637 from n15no.peaks (8.58, 7.97, 117.89 ppm; 3.13 A): 1 out of 2 assignments used, quality = 1.00: H GLN 105 + H VAL 104 OK 100 100 100 100 2.4-2.7 494=97, 1219/2.8=49...(8) H GLY 39 - H GLU 41 far 0 85 0 - 5.6-5.9 Violated in 0 structures by 0.00 A. Peak 638 from n15no.peaks (4.22, 8.58, 109.53 ppm; 3.26 A): 1 out of 1 assignment used, quality = 0.97: HA3 GLY 39 + H GLY 39 OK 97 97 100 100 2.3-2.4 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 2.8-2.9 3.0=100 HA ALA 42 - H GLY 39 far 0 97 0 - 6.0-7.4 HA ALA 43 - H GLY 39 far 0 78 0 - 7.5-9.6 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 = 0.72: QD PRO 38 + H GLY 39 OK 72 81 100 89 2.6-2.7 2.0/2529=53, 1534=35...(6) 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 4.4-4.5 1559=93, 1501/3.0=83...(12) 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 2.2-2.6 1.8/643=77, 4.3/640=70...(4) HB3 TRP 72 - H GLY 39 far 0 97 0 - 7.2-9.6 Violated in 0 structures by 0.00 A. Peak 643 from n15no.peaks (2.64, 8.58, 109.53 ppm; 5.07 A): 1 out of 1 assignment used, quality = 0.98: HB3 ASP 37 + H GLY 39 OK 98 100 100 98 3.2-4.2 1.8/642=84, 1476/640=73 Violated in 0 structures by 0.00 A. Peak 644 from n15no.peaks (2.27, 8.58, 109.53 ppm; 4.56 A increased from 4.29 A): 1 out of 3 assignments used, quality = 0.99: HB2 PRO 38 + H GLY 39 OK 99 99 100 100 4.1-4.3 4.0=100 HG2 PRO 40 - H GLY 39 far 0 99 0 - 6.6-6.7 HG3 GLU 76 - H GLY 39 far 0 98 0 - 10.0-14.9 Violated in 0 structures by 0.00 A. Peak 645 from n15no.peaks (2.05, 8.58, 109.53 ppm; 3.82 A): 2 out of 3 assignments used, quality = 0.99: QG PRO 38 + H GLY 39 OK 98 99 100 99 2.2-2.8 2529=80, 2.0/640=77...(6) HB3 PRO 38 + H GLY 39 OK 62 63 100 98 3.2-3.7 4.0=86, 2.9/640=63...(4) HB2 GLU 41 - H GLY 39 far 0 100 0 - 7.7-8.3 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 3.1-4.5 1504/3.0=69, 1510/3.0=60...(4) Violated in 0 structures by 0.00 A. Peak 647 from n15no.peaks (7.18, 8.43, 123.79 ppm; 5.32 A increased from 4.73 A): 1 out of 2 assignments used, quality = 1.00: HD1 TRP 72 + H ARG 44 OK 100 100 100 100 3.6-5.3 54=87, 52/128=69...(6) HZ PHE 47 - H ARG 44 far 0 100 0 - 8.1-9.5 Violated in 2 structures by 0.00 A. Peak 648 from n15no.peaks (7.19, 8.63, 113.45 ppm; 5.50 A increased from 4.98 A): 1 out of 2 assignments used, quality = 0.91: HD1 TRP 72 + HE ARG 44 OK 91 97 95 98 3.3-5.6 1832/2.9=64, 52/650=56...(6) HZ PHE 47 - HE ARG 44 far 0 99 0 - 5.9-10.7 Violated in 9 structures by 0.02 A. Peak 649 from n15no.peaks (4.75, 8.63, 113.45 ppm; 4.79 A): 0 out of 0 assignments used, quality = 0.00: Peak 650 from n15no.peaks (4.46, 8.63, 113.45 ppm; 5.17 A): 1 out of 1 assignment used, quality = 0.58: HA GLU 41 + HE ARG 44 OK 58 100 93 62 2.0-5.3 52/648=46, 128/7.4=29 Violated in 2 structures by 0.02 A. Peak 651 from n15no.peaks (3.18, 8.63, 113.45 ppm; 4.67 A): 1 out of 4 assignments used, quality = 1.00: HD2 ARG 44 + HE ARG 44 OK 100 100 100 100 2.3-2.9 2.9=100 QD ARG 74 - HE ARG 44 far 0 96 0 - 7.9-11.8 HD3 ARG 70 - HE ARG 44 far 0 85 0 - 9.7-15.2 HD3 PRO 75 - HE ARG 44 far 0 100 0 - 9.9-13.6 Violated in 0 structures by 0.00 A. Peak 652 from n15no.peaks (2.63, 8.63, 113.45 ppm; 4.42 A): 1 out of 2 assignments used, quality = 0.87: HD3 ARG 44 + HE ARG 44 OK 87 87 100 100 2.3-2.9 2.9=100 HB2 CYS 69 - HE ARG 44 far 0 71 0 - 5.9-9.7 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 2 assignments used, quality = 0.00: HG2 PRO 40 - HE ARG 44 poor 13 65 20 - 4.3-8.0 HB2 MET 83 - HE ARG 44 far 0 83 0 - 9.9-14.3 Violated in 17 structures by 1.19 A. Peak 654 from n15no.peaks (1.55, 8.63, 113.45 ppm; 5.13 A): 0 out of 1 assignment used, quality = 0.00: ?HB3 LEU 73 - HE ARG 44 far 1 55 3 - 5.2-8.8 Violated in 20 structures by 2.71 A. Peak 655 from n15no.peaks (-0.74, 8.63, 113.45 ppm; 5.34 A): 1 out of 1 assignment used, quality = 0.96: HG3 ARG 44 + HE ARG 44 OK 96 96 100 100 2.1-4.0 3.8=100 Violated in 0 structures by 0.00 A. Peak 656 from n15no.peaks (0.33, 8.63, 113.45 ppm; 5.16 A): 0 out of 1 assignment used, quality = 0.00: ?HB3 LEU 73 - HE ARG 44 far 1 46 3 - 5.2-8.8 Violated in 20 structures by 2.68 A. Peak 657 from n15no.peaks (0.62, 8.63, 113.45 ppm; 5.17 A): 1 out of 3 assignments used, quality = 0.83: HG2 ARG 44 + HE ARG 44 OK 83 83 100 100 2.2-3.9 3.8=100 ?HB3 LEU 73 - HE ARG 44 far 2 86 3 - 5.2-8.8 QD2 LEU 65 - HE ARG 44 far 0 68 0 - 6.1-10.8 Violated in 0 structures by 0.00 A. Peak 658 from n15no.peaks (4.42, 7.54, 118.02 ppm; 5.25 A increased from 4.94 A): 1 out of 1 assignment used, quality = 0.99: HA PHE 47 + H ARG 46 OK 99 100 100 100 4.9-5.1 2.9/397=94, 2487/668=50...(5) 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 2 assignments used, quality = 0.81: HA ARG 46 + H ARG 46 OK 81 81 100 100 2.8-2.9 2.9=100 HA GLN 71 - H ARG 46 far 0 76 0 - 9.4-11.9 Violated in 0 structures by 0.00 A. Peak 660 from n15no.peaks (3.77, 7.54, 118.02 ppm; 3.99 A): 1 out of 1 assignment used, quality = 1.00: HA LEU 45 + H ARG 46 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 661 from n15no.peaks (3.25, 7.54, 118.02 ppm; 3.87 A): 1 out of 3 assignments used, quality = 1.00: QD ARG 46 + H ARG 46 OK 100 100 100 100 1.9-2.4 2.3/664=85, 2.1/666=83...(7) HB2 PHE 47 - H ARG 46 far 0 81 0 - 4.1-5.3 HB2 PHE 50 - H ARG 46 far 0 99 0 - 7.7-10.4 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 2 assignments used, quality = 0.78: HB3 PHE 47 + H ARG 46 OK 66 89 75 99 4.2-5.2 675/397=79, 3236/3.4=61...(6) HB2 CYS 49 + H ARG 46 OK 37 60 90 69 4.0-5.6 ~2003=49, 2002/2.9=38 Violated in 0 structures by 0.00 A. Peak 663 from n15no.peaks (2.74, 7.54, 118.02 ppm; 5.02 A increased from 4.72 A): 1 out of 4 assignments used, quality = 1.00: HA ARG 44 + H ARG 46 OK 100 100 100 100 4.5-4.9 3.6/126=85, 1847=76...(6) HB3 TRP 72 - H ARG 46 far 0 65 0 - 6.2-7.7 QB PRO 40 - H ARG 46 far 0 100 0 - 8.7-9.4 HG2 GLN 64 - H ARG 46 far 0 97 0 - 9.8-12.3 Violated in 0 structures by 0.00 A. Peak 664 from n15no.peaks (1.92, 7.54, 118.02 ppm; 3.01 A increased from 2.84 A): 1 out of 3 assignments used, quality = 0.97: QB ARG 46 + H ARG 46 OK 97 99 100 98 2.3-2.9 3.4=71, 2.1/666=55...(8) QB ALA 61 - H ARG 46 far 0 73 0 - 8.1-9.5 HB2 LEU 65 - H ARG 46 far 0 60 0 - 9.2-12.2 Violated in 0 structures by 0.00 A. Peak 665 from n15no.peaks (1.77, 7.54, 118.02 ppm; 3.42 A): 1 out of 2 assignments used, quality = 0.94: HB2 LEU 45 + H ARG 46 OK 94 97 100 97 2.3-2.9 1.8/667=64, 1872=50...(6) QB ARG 48 - H ARG 46 far 0 89 0 - 5.5-7.2 Violated in 0 structures by 0.00 A. Peak 666 from n15no.peaks (1.63, 7.54, 118.02 ppm; 3.31 A): 1 out of 4 assignments used, quality = 0.83: QG ARG 46 + H ARG 46 OK 83 85 100 98 1.8-3.0 2.1/664=72, 2.1/661=52...(7) HG LEU 45 - H ARG 46 far 17 95 18 - 2.5-5.0 QB ALA 43 - H ARG 46 far 0 85 0 - 4.4-4.9 QG ARG 48 - H ARG 46 far 0 97 0 - 4.8-8.0 Violated in 0 structures by 0.00 A. Peak 667 from n15no.peaks (1.41, 7.54, 118.02 ppm; 3.70 A): 1 out of 1 assignment used, quality = 0.71: HB3 LEU 45 + H ARG 46 OK 71 87 83 98 2.4-4.0 1.8/665=81, 687/126=52...(5) Violated in 3 structures by 0.03 A. Peak 668 from n15no.peaks (0.95, 7.54, 118.02 ppm; 5.38 A increased from 4.30 A): 1 out of 2 assignments used, quality = 0.94: QD2 LEU 68 + H ARG 46 OK 94 95 100 99 3.6-5.4 2532=78, 1582/1576=66...(6) HG LEU 65 - H ARG 46 far 0 78 0 - 9.0-11.3 Violated in 3 structures by 0.01 A. Peak 669 from n15no.peaks (0.82, 7.54, 118.02 ppm; 4.64 A increased from 4.36 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 45 + H ARG 46 OK 100 100 100 100 3.7-4.4 1952=100, 3.1/665=83...(6) Violated in 0 structures by 0.00 A. Peak 671 from n15no.peaks (0.76, 7.54, 118.02 ppm; 4.61 A increased from 4.34 A): 1 out of 3 assignments used, quality = 0.65: QD2 LEU 45 + H ARG 46 OK 65 65 100 100 3.5-4.5 3.1/665=83, 4.9=83...(6) QD1 LEU 65 - H ARG 46 far 0 100 0 - 8.9-9.8 QD1 LEU 87 - H ARG 46 far 0 89 0 - 9.0-11.8 Violated in 0 structures by 0.00 A. Peak 672 from n15no.peaks (4.00, 7.65, 118.26 ppm; 4.07 A): 1 out of 2 assignments used, quality = 0.81: HA ARG 46 + H PHE 47 OK 81 81 100 100 3.4-3.5 3.6=100 HA GLN 71 - H PHE 47 far 0 76 0 - 9.0-11.1 Violated in 0 structures by 0.00 A. Peak 673 from n15no.peaks (3.77, 7.65, 118.26 ppm; 5.10 A): 1 out of 3 assignments used, quality = 0.92: HA LEU 45 + H PHE 47 OK 92 97 100 96 4.0-4.4 3.6/397=87, 1958/132=66 HA2 GLY 94 - H PHE 47 far 0 89 0 - 9.2-11.8 HA ARG 66 - H PHE 47 far 0 68 0 - 10.0-11.6 Violated in 0 structures by 0.00 A. Peak 674 from n15no.peaks (3.29, 7.65, 118.26 ppm; 3.64 A): 1 out of 2 assignments used, quality = 0.93: HB2 PHE 47 + H PHE 47 OK 93 95 100 99 2.1-3.0 1.8/675=71, 4.1=71...(8) HB2 PHE 50 - H PHE 47 far 0 65 0 - 6.1-9.0 Violated in 0 structures by 0.00 A. Peak 675 from n15no.peaks (3.05, 7.65, 118.26 ppm; 3.71 A): 1 out of 2 assignments used, quality = 0.88: HB3 PHE 47 + H PHE 47 OK 88 89 100 100 2.1-2.9 1.8/674=75, 4.1=75...(11) HB2 CYS 49 - H PHE 47 far 0 60 0 - 4.1-5.9 Violated in 0 structures by 0.00 A. Peak 676 from n15no.peaks (2.76, 7.65, 118.26 ppm; 4.37 A): 1 out of 4 assignments used, quality = 0.71: HA ARG 44 + H PHE 47 OK 71 76 100 94 3.2-3.5 745/132=48, 1846=42...(7) HB3 TRP 72 - H PHE 47 far 0 99 0 - 5.6-6.9 HG2 GLN 64 - H PHE 47 far 0 57 0 - 8.5-10.2 QB PRO 40 - H PHE 47 far 0 83 0 - 8.6-9.3 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 3 assignments used, quality = 0.86: QB ARG 46 + H PHE 47 OK 86 93 100 92 2.6-3.1 4.0=71, 3.4/397=53...(4) HB2 LEU 65 - H PHE 47 far 0 99 0 - 6.8-9.8 HB3 GLU 113 - H PHE 347 far 0 83 0 - 9.9-13.4 Violated in 0 structures by 0.00 A. Peak 678 from n15no.peaks (1.62, 7.65, 118.26 ppm; 4.62 A increased from 4.11 A): 3 out of 5 assignments used, quality = 0.98: QB ALA 43 + H PHE 47 OK 84 96 100 88 4.0-4.4 4.9/676=47, 1633/2533=46...(5) QG ARG 46 + H PHE 47 OK 68 68 100 100 3.4-4.5 4.2=100 QG ARG 48 + H PHE 47 OK 51 100 60 85 4.1-6.6 747/132=63, 1987/131=43...(4) HG LEU 45 - H PHE 47 far 10 99 10 - 4.6-6.5 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 - 8.3-9.5 Violated in 20 structures by 3.93 A. Peak 680 from n15no.peaks (4.04, 8.11, 117.62 ppm; 4.13 A increased from 3.89 A): 2 out of 4 assignments used, quality = 0.99: HA ALA 43 + H LEU 45 OK 95 100 100 95 3.8-4.1 3.6/124=60, 1576/126=57...(5) HA ALA 42 + H LEU 45 OK 81 90 100 90 3.7-4.1 1583/685=60, 1581/688=51...(4) HA LEU 68 - H LEU 45 far 0 73 0 - 7.2-10.2 HA2 GLY 39 - H LEU 45 far 0 85 0 - 8.2-9.1 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 2.8-2.8 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 = 0.69: QD ARG 46 + H LEU 45 OK 69 90 95 80 3.7-4.1 661/126=68, 1580/680=18...(4) HA LEU 73 - H LEU 45 far 0 100 0 - 9.2-10.8 HB2 PHE 50 - H LEU 45 far 0 81 0 - 9.6-12.5 Violated in 0 structures by 0.00 A. Peak 683 from n15no.peaks (2.74, 8.11, 117.62 ppm; 4.29 A): 1 out of 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 - 5.1-6.0 QB PRO 40 - H LEU 45 far 0 100 0 - 6.5-7.6 Violated in 0 structures by 0.00 A. Peak 684 from n15no.peaks (1.92, 8.11, 117.62 ppm; 4.08 A): 0 out of 2 assignments used, quality = 0.00: QB ARG 46 - H LEU 45 far 0 99 0 - 4.6-5.3 QB ALA 61 - H LEU 45 far 0 73 0 - 9.5-10.8 Violated in 20 structures by 0.98 A. Peak 685 from n15no.peaks (1.77, 8.11, 117.62 ppm; 3.32 A): 1 out of 3 assignments used, quality = 0.97: HB2 LEU 45 + H LEU 45 OK 97 97 100 99 2.0-2.2 1.8/687=66, 4.0=57...(13) QB ARG 48 - H LEU 45 far 0 89 0 - 5.2-7.5 Violated in 0 structures by 0.00 A. Peak 686 from n15no.peaks (1.63, 8.11, 117.62 ppm; 3.23 A): 0 out of 5 assignments used, quality = 0.00: HG LEU 45 - H LEU 45 far 17 95 18 - 2.8-4.3 QG ARG 46 - H LEU 45 far 0 85 0 - 3.6-5.5 QB ALA 43 - H LEU 45 far 0 85 0 - 4.2-4.5 QG ARG 48 - H LEU 45 far 0 97 0 - 4.6-8.1 Violated in 16 structures by 0.20 A. Peak 687 from n15no.peaks (1.42, 8.11, 117.62 ppm; 3.50 A): 1 out of 3 assignments used, quality = 0.71: HB3 LEU 45 + H LEU 45 OK 71 71 100 100 2.2-3.5 1.8/685=77, 4.0=67...(11) QB ALA 42 - H LEU 45 far 0 63 0 - 4.6-4.8 Violated in 1 structures by 0.00 A. Peak 688 from n15no.peaks (0.83, 8.11, 117.62 ppm; 4.25 A increased from 3.78 A): 1 out of 2 assignments used, quality = 0.96: QD1 LEU 45 + H LEU 45 OK 96 96 100 100 2.1-4.1 1950=94, 3.1/685=76...(12) Violated in 0 structures by 0.00 A. Peak 690 from n15no.peaks (0.76, 8.11, 117.62 ppm; 4.37 A increased from 3.88 A): 1 out of 4 assignments used, quality = 0.65: QD2 LEU 45 + H LEU 45 OK 65 65 100 100 2.1-4.3 4.7=82, 3.1/685=79...(10) QD1 LEU 87 - H LEU 45 far 0 89 0 - 7.7-11.1 QD1 LEU 65 - H LEU 45 far 0 100 0 - 9.3-10.6 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 1 assignment used, quality = 0.00: Violated in 20 structures by 5.22 A. Peak 692 from n15no.peaks (-0.74, 8.11, 117.62 ppm; 5.29 A increased from 4.98 A): 1 out of 1 assignment used, quality = 1.00: HG3 ARG 44 + H LEU 45 OK 100 100 100 100 2.4-5.2 4.8=100 Violated in 0 structures by 0.00 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 3.2-5.1 1632/2.9=90, 3.0/695=82...(7) Violated in 0 structures by 0.00 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 = 0.60: QD ARG 46 + H ALA 43 OK 60 90 70 95 4.4-5.7 ~1584=64, 1797/3.6=55...(5) HA LEU 73 - H ALA 43 far 0 100 0 - 7.8-9.4 HD2 ARG 70 - H ALA 43 far 0 97 0 - 8.2-10.9 Violated in 8 structures by 0.09 A. Peak 695 from n15no.peaks (2.74, 7.86, 120.30 ppm; 4.60 A): 1 out of 3 assignments used, quality = 0.65: HB3 TRP 72 + H ALA 43 OK 65 65 100 99 2.9-4.2 1629/2.9=81, 3.0/693=51...(8) QB PRO 40 - H ALA 43 far 8 100 8 - 4.6-5.3 HA ARG 44 - H ALA 43 far 0 100 0 - 5.0-5.3 Violated in 0 structures by 0.00 A. Peak 696 from n15no.peaks (2.42, 7.86, 120.30 ppm; 5.02 A): 0 out of 1 assignment used, quality = 0.00: HG3 GLN 71 - H ALA 43 far 6 57 10 - 4.2-9.3 Violated in 17 structures by 2.48 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 - 5.8-7.7 QG ARG 74 - H ALA 43 far 0 78 0 - 6.4-8.2 QG ARG 48 - H ALA 43 far 0 97 0 - 7.9-11.0 Violated in 0 structures by 0.00 A. Peak 698 from n15no.peaks (1.46, 7.86, 120.30 ppm; 3.14 A): 1 out of 2 assignments used, quality = 0.69: QB ALA 42 + H ALA 43 OK 69 83 100 83 2.3-2.8 3.6=68, 700/4.6=28...(4) Violated in 0 structures by 0.00 A. Peak 699 from n15no.peaks (4.04, 7.86, 120.30 ppm; 3.24 A): 1 out of 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 far 0 90 0 - 3.5-3.6 HA2 GLY 39 - H ALA 43 far 0 85 0 - 5.3-6.4 HA LEU 68 - H ALA 43 far 0 73 0 - 6.0-9.3 Violated in 0 structures by 0.00 A. Peak 700 from n15no.peaks (1.46, 7.88, 121.03 ppm; 2.78 A): 1 out of 2 assignments used, quality = 0.86: QB ALA 42 + H ALA 42 OK 86 95 100 91 2.0-2.2 2.9=85, 698/4.6=20...(4) Violated in 0 structures by 0.00 A. Peak 701 from n15no.peaks (1.80, 7.88, 121.03 ppm; 4.07 A increased from 3.62 A): 1 out of 2 assignments used, quality = 0.86: HB3 GLU 41 + H ALA 42 OK 86 100 100 86 3.8-4.0 4.6=68, 733/4.6=42, ~1585=23 QB ARG 48 - H ALA 42 far 0 89 0 - 9.3-11.9 Violated in 0 structures by 0.00 A. Peak 702 from n15no.peaks (2.75, 7.88, 121.03 ppm; 5.14 A): 1 out of 3 assignments used, quality = 0.30: HB3 TRP 72 + H ALA 42 OK 30 93 48 67 4.8-5.4 695/4.6=51, 703/579=33 QB PRO 40 - H ALA 42 lone 1 95 100 1 4.6-4.7 HA ARG 44 - H ALA 42 far 0 90 0 - 6.5-7.0 Violated in 17 structures by 0.08 A. Peak 703 from n15no.peaks (2.76, 8.43, 123.79 ppm; 3.83 A): 2 out of 5 assignments used, quality = 0.97: HB3 TRP 72 + H ARG 44 OK 88 99 100 89 2.5-3.4 1629/722=53, 3.9/647=30...(8) HA ARG 44 + H ARG 44 OK 73 73 100 100 2.7-2.8 3.0=100 QB PRO 40 - H ARG 44 far 0 81 0 - 4.6-5.3 QB TYR 52 - H GLU 54 far 0 47 0 - 5.1-6.5 QB TYR 52 - H GLU 354 far 0 47 0 - 9.0-10.4 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 3 assignments used, quality = 0.62: HD2 ARG 44 + H ARG 44 OK 62 100 63 100 4.9-5.7 1.8/706=95, 3.6/710=88...(7) QD ARG 74 - H ARG 44 far 0 98 0 - 7.4-9.2 HD3 ARG 70 - H ARG 44 far 0 78 0 - 9.9-11.4 Violated in 14 structures by 0.09 A. Peak 706 from n15no.peaks (2.63, 8.43, 123.79 ppm; 4.72 A): 1 out of 2 assignments used, quality = 0.82: HD3 ARG 44 + H ARG 44 OK 82 87 95 100 3.2-4.8 3.6/710=73, 3.6/708=69...(8) HB2 CYS 69 - H ARG 44 far 0 71 0 - 6.5-8.4 Violated in 1 structures by 0.01 A. Peak 707 from n15no.peaks (-0.74, 8.43, 123.79 ppm; 4.80 A): 1 out of 1 assignment used, quality = 1.00: HG3 ARG 44 + H ARG 44 OK 100 100 100 100 3.1-4.5 4.9=93, 3.0/710=84...(10) Violated in 0 structures by 0.00 A. Peak 708 from n15no.peaks (0.30, 8.43, 123.79 ppm; 3.97 A): 1 out of 3 assignments used, quality = 1.00: HB3 ARG 44 + H ARG 44 OK 100 100 100 100 2.1-3.5 4.0=95, 1.8/710=81...(9) QD1 LEU 73 - H ARG 44 far 0 92 0 - 7.0-8.0 Violated in 0 structures by 0.00 A. Peak 709 from n15no.peaks (0.62, 8.43, 123.79 ppm; 4.78 A): 1 out of 3 assignments used, quality = 0.83: HG2 ARG 44 + H ARG 44 OK 83 83 100 100 2.7-4.6 4.9=92, 3.0/710=83...(8) QD2 LEU 65 - H ARG 44 far 0 68 0 - 7.4-8.7 Violated in 0 structures by 0.00 A. Peak 710 from n15no.peaks (1.48, 8.43, 123.79 ppm; 3.72 A): 1 out of 2 assignments used, quality = 0.84: HB2 ARG 44 + H ARG 44 OK 84 85 100 99 2.1-3.3 4.0=79, 1.8/708=67...(8) Violated in 0 structures by 0.00 A. Peak 711 from n15no.peaks (3.83, 8.44, 123.96 ppm; 4.06 A): 1 out of 12 assignments used, quality = 1.00: HA GLU 54 + H GLU 54 OK 100 100 100 100 2.9-2.9 2.9=100 QA GLY 128 - H GLU 354 far 0 97 0 - 4.9-20.2 HD3 PRO 58 - H GLU 354 far 0 96 0 - 6.7-9.1 HD2 PRO 97 - H GLU 54 far 0 98 0 - 6.7-8.6 HD3 PRO 58 - H GLU 54 far 0 96 0 - 6.8-8.7 HD2 PRO 40 - H ARG 44 far 0 65 0 - 7.0-7.6 HA GLU 54 - H GLU 354 far 0 100 0 - 7.0-8.6 HD2 PRO 97 - H GLU 354 far 0 98 0 - 7.7-9.2 HA ARG 48 - H ARG 44 far 0 80 0 - 8.3-9.6 QA GLY 128 - H GLU 54 far 0 97 0 - 9.8-25.4 HD2 PRO 126 - H GLU 354 far 0 100 0 - 9.8-17.3 HD3 PRO 98 - H GLU 54 far 0 99 0 - 9.9-12.7 Violated in 0 structures by 0.00 A. Peak 712 from n15no.peaks (3.26, 8.44, 123.96 ppm; 5.15 A increased from 4.85 A): 2 out of 5 assignments used, quality = 0.69: HB2 PHE 47 + H ARG 44 OK 53 72 88 84 3.9-5.2 1810/3.0=63, ~1809=52 QD ARG 46 + H ARG 44 OK 34 81 50 85 4.8-6.0 682/124=39, 661/127=39...(4) HA LEU 73 - H ARG 44 far 0 53 0 - 6.9-8.5 HD3 PRO 97 - H GLU 354 far 0 76 0 - 7.4-8.7 HD3 PRO 97 - H GLU 54 far 0 76 0 - 8.3-10.2 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 6 assignments used, quality = 1.00: QB GLU 54 + H GLU 54 OK 100 100 100 100 2.3-2.5 3.3=100 HG LEU 68 - H ARG 44 far 0 51 0 - 5.8-8.9 HB3 PRO 97 - H GLU 54 far 0 83 0 - 7.1-10.0 QB GLU 54 - H GLU 354 far 0 100 0 - 8.0-9.4 HB3 GLU 60 - H GLU 54 far 0 97 0 - 8.6-9.3 HB3 PRO 97 - H GLU 354 far 0 83 0 - 9.8-11.7 Violated in 0 structures by 0.00 A. Peak 715 from n15no.peaks (1.50, 8.44, 123.96 ppm; 3.51 A): 1 out of 3 assignments used, quality = 0.77: HB2 ARG 44 + H ARG 44 OK 77 81 100 95 2.1-3.3 4.0=66, 1.8/708=39...(8) HB3 LEU 68 - H ARG 44 far 0 65 0 - 5.9-9.2 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 7 assignments used, quality = 0.78: QB ALA 43 + H ARG 44 OK 78 82 100 95 2.3-2.8 1655=85, 2.9/121=49...(5) HG LEU 45 - H ARG 44 far 0 79 0 - 5.1-6.9 QG ARG 48 - H ARG 44 far 0 76 0 - 5.9-8.9 QG ARG 74 - H ARG 44 far 0 60 0 - 7.4-8.5 QB ALA 95 - H GLU 54 far 0 100 0 - 7.8-9.7 QB ALA 95 - H GLU 354 far 0 100 0 - 8.6-9.9 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 3.55 A. Peak 718 from n15no.peaks (4.24, 8.44, 123.96 ppm; 3.63 A increased from 3.41 A): 1 out of 6 assignments used, quality = 1.00: HA GLU 53 + H GLU 54 OK 100 100 100 100 3.1-3.6 3.6=100 HA THR 56 - H GLU 54 far 0 87 0 - 5.4-5.9 HA2 GLY 57 - H GLU 54 far 0 65 0 - 6.2-6.9 HA2 GLY 57 - H GLU 354 far 0 65 0 - 7.2-10.6 HA3 GLY 39 - H ARG 44 far 0 53 0 - 7.6-8.6 HA GLU 53 - H GLU 354 far 0 100 0 - 9.4-12.1 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 12 assignments used, quality = 0.82: HA GLU 54 + H GLU 54 OK 82 82 100 100 2.9-2.9 2.9=100 QA GLY 128 - H GLU 354 far 0 81 0 - 4.9-20.2 HD3 PRO 58 - H GLU 354 far 0 63 0 - 6.7-9.1 HD2 PRO 97 - H GLU 54 far 0 69 0 - 6.7-8.6 HD3 PRO 58 - H GLU 54 far 0 63 0 - 6.8-8.7 HD2 PRO 40 - H ARG 44 far 0 97 0 - 7.0-7.6 HA GLU 54 - H GLU 354 far 0 82 0 - 7.0-8.6 HD2 PRO 97 - H GLU 354 far 0 69 0 - 7.7-9.2 HA ARG 48 - H ARG 44 far 0 100 0 - 8.3-9.6 QA GLY 128 - H GLU 54 far 0 81 0 - 9.8-25.4 HD2 PRO 126 - H GLU 354 far 0 75 0 - 9.8-17.3 HD3 PRO 98 - H GLU 54 far 0 82 0 - 9.9-12.7 Violated in 0 structures by 0.00 A. Peak 720 from n15no.peaks (4.06, 8.43, 123.79 ppm; 4.19 A): 1 out of 6 assignments used, quality = 0.95: HA ALA 43 + H ARG 44 OK 95 95 100 100 3.5-3.6 3.6=100 HA ALA 42 - H ARG 44 far 15 100 15 - 4.1-4.8 HA LEU 68 - H ARG 44 far 0 99 0 - 6.1-8.5 HA2 GLY 39 - H ARG 44 far 0 100 0 - 6.9-7.8 HA LEU 96 - H GLU 354 far 0 80 0 - 8.0-9.7 HA LEU 96 - H GLU 54 far 0 80 0 - 8.0-9.0 Violated in 0 structures by 0.00 A. Peak 721 from n15no.peaks (4.25, 8.43, 123.79 ppm; 3.74 A increased from 3.52 A): 1 out of 3 assignments used, quality = 0.69: HA GLU 53 + H GLU 54 OK 69 69 100 100 3.1-3.6 3.6=100 HA THR 56 - H GLU 54 far 0 81 0 - 5.4-5.9 HA GLU 53 - H GLU 354 far 0 69 0 - 9.4-12.1 Violated in 0 structures by 0.00 A. Peak 722 from n15no.peaks (1.61, 8.43, 123.79 ppm; 3.55 A): 1 out of 7 assignments used, quality = 1.00: QB ALA 43 + H ARG 44 OK 100 100 100 100 2.3-2.8 3.6=98, 2.9/123=55...(6) HG LEU 45 - H ARG 44 far 0 99 0 - 5.1-6.9 QG ARG 48 - H ARG 44 far 0 97 0 - 5.9-8.9 QG ARG 74 - H ARG 44 far 0 81 0 - 7.4-8.5 QB ALA 95 - H GLU 54 far 0 81 0 - 7.8-9.7 QB ALA 95 - H GLU 354 far 0 81 0 - 8.6-9.9 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 4 assignments used, quality = 1.00: HA VAL 104 + H VAL 104 OK 100 100 100 100 2.8-2.9 3.0=100 HA3 GLY 94 - H VAL 104 far 0 93 0 - 7.8-9.3 HD2 PRO 97 - H VAL 104 far 0 90 0 - 9.8-10.5 HD2 PRO 126 - H VAL 104 far 0 83 0 - 10.0-15.1 Violated in 0 structures by 0.00 A. Peak 725 from n15no.peaks (0.55, 7.97, 117.89 ppm; 5.01 A increased from 4.45 A): 1 out of 2 assignments used, quality = 0.96: QD1 LEU 96 + H VAL 104 OK 96 96 100 100 4.4-5.0 3591/2.8=94, 3356=83...(6) Violated in 0 structures by 0.00 A. Peak 726 from n15no.peaks (0.88, 7.97, 117.89 ppm; 2.78 A): 2 out of 6 assignments used, quality = 0.99: QQG VAL 104 + H VAL 104 OK 97 97 100 99 1.8-1.9 2.8=95, 1.9/728=60...(9) QD1 LEU 122 + H VAL 104 OK 57 95 100 60 1.9-2.8 3994/486=19...(7) QD2 LEU 122 - H VAL 104 far 0 93 0 - 3.4-5.1 QG2 ILE 100 - H VAL 104 far 0 87 0 - 4.4-6.0 QD1 ILE 100 - H VAL 104 far 0 100 0 - 6.1-6.9 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): 1 out of 5 assignments used, quality = 0.51: QB ALA 42 + H GLU 41 OK 51 85 100 60 4.0-4.4 700/4.6=60 HB3 LEU 118 - H VAL 104 far 4 83 5 - 4.5-6.1 QB ALA 102 - H VAL 104 far 0 100 0 - 4.7-5.0 QB ALA 55 - H VAL 404 far 0 95 0 - 6.0-8.7 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 6 assignments used, quality = 0.85: HB VAL 104 + H VAL 104 OK 85 100 98 87 2.5-2.9 3576=50, 1.9/726=42...(7) HB3 GLN 101 - H VAL 104 far 0 92 0 - 5.3-5.7 QB ARG 123 - H VAL 104 far 0 99 0 - 6.7-9.3 HB3 PRO 126 - H VAL 104 far 0 90 0 - 7.8-16.7 HB2 PRO 109 - H VAL 104 far 0 71 0 - 8.5-10.0 HB3 PRO 98 - H VAL 104 far 0 76 0 - 8.9-9.9 Violated in 1 structures by 0.00 A. Peak 729 from n15no.peaks (3.23, 7.96, 118.08 ppm; 4.96 A increased from 4.67 A): 1 out of 5 assignments used, quality = 0.81: QD ARG 103 + H VAL 104 OK 81 81 100 100 4.4-4.9 3561=90, 3552/3.6=77...(6) HA LEU 73 - H GLU 41 far 0 100 0 - 6.9-8.6 QD ARG 46 - H GLU 41 far 0 85 0 - 7.9-8.9 HD3 PRO 97 - H VAL 104 far 0 85 0 - 8.1-8.9 QD ARG 124 - H VAL 104 far 0 75 0 - 9.1-13.5 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 3.1-3.3 3.6=100 HB3 TRP 72 - H GLU 41 far 0 96 0 - 4.3-5.4 HA ARG 44 - H GLU 41 far 0 87 0 - 7.0-7.6 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 3.6-3.6 1.8/736=91, 4.0=81...(5) HG2 ARG 103 - H VAL 104 far 1 54 3 - 3.8-4.8 HB ILE 100 - H VAL 104 far 0 83 0 - 4.9-5.5 HG2 ARG 123 - H VAL 104 far 0 75 0 - 7.9-10.9 HB3 ARG 124 - H VAL 104 far 0 81 0 - 9.3-13.3 QB ARG 48 - H GLU 41 far 0 71 0 - 9.5-12.5 HB3 ARG 74 - H GLU 41 far 0 97 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 734 from n15no.peaks (2.32, 7.96, 118.08 ppm; 3.34 A): 1 out of 5 assignments used, quality = 0.95: HG2 GLU 41 + H GLU 41 OK 95 100 100 95 2.0-2.3 1.8/735=65, 26/736=65...(4) QB GLN 107 - H VAL 104 far 0 62 0 - 5.1-6.4 QG GLU 125 - H VAL 104 far 0 72 0 - 6.6-13.0 QG GLU 99 - H VAL 104 far 0 68 0 - 6.9-7.9 HB2 PRO 126 - H VAL 104 far 0 82 0 - 8.8-17.9 Violated in 0 structures by 0.00 A. Peak 735 from n15no.peaks (2.20, 7.96, 118.08 ppm; 3.54 A): 1 out of 3 assignments used, quality = 0.97: HG3 GLU 41 + H GLU 41 OK 97 100 100 97 2.7-3.4 1.8/734=78, 3.0/736=63...(4) HG3 PRO 58 - H VAL 104 far 0 85 0 - 9.8-11.7 HG2 PRO 98 - H VAL 104 far 0 80 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 736 from n15no.peaks (2.05, 7.96, 118.08 ppm; 3.00 A): 1 out of 9 assignments used, quality = 0.90: HB2 GLU 41 + H GLU 41 OK 90 100 100 90 2.4-2.7 26/734=47, 1.8/733=47...(4) HG3 GLN 101 - H VAL 104 far 0 85 0 - 4.6-5.2 HB2 GLN 101 - H VAL 104 far 0 85 0 - 5.5-5.9 HB3 PRO 38 - H GLU 41 far 0 71 0 - 6.3-6.8 QG PRO 38 - H GLU 41 far 0 98 0 - 6.3-6.9 QB GLU 99 - H VAL 104 far 0 81 0 - 7.6-8.5 HB2 GLU 125 - H VAL 104 far 0 84 0 - 7.9-13.3 QG PRO 126 - H VAL 104 far 0 76 0 - 9.2-14.6 HB3 PRO 58 - H VAL 104 far 0 64 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 737 from n15no.peaks (4.02, 7.96, 118.08 ppm; 3.88 A): 0 out of 2 assignments used, quality = 0.00: HA ILE 100 - H VAL 104 far 0 79 0 - 4.3-5.3 HA ALA 43 - H GLU 41 far 0 68 0 - 7.1-7.5 Violated in 20 structures by 0.95 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 90 100 100 3.2-3.5 3526=69, 3597/2.8=67...(8) HD3 PRO 109 - H VAL 104 far 0 78 0 - 8.6-9.2 Violated in 0 structures by 0.00 A. Peak 739 from n15no.peaks (4.18, 7.97, 117.89 ppm; 3.61 A): 1 out of 4 assignments used, quality = 1.00: HA ARG 103 + H VAL 104 OK 100 100 100 100 3.5-3.6 3.6=100 HA LEU 118 - H VAL 104 far 0 93 0 - 6.0-7.5 HA PRO 98 - H VAL 104 far 0 89 0 - 6.8-7.7 HA GLU 99 - H VAL 104 far 0 65 0 - 7.3-8.4 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 = 0.60: HA PRO 40 + H ALA 43 OK 60 89 100 68 3.3-4.0 1631/2.9=63, 10/695=13 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 2 assignments used, quality = 0.87: HA ARG 48 + H ARG 48 OK 87 87 100 100 2.9-2.9 3.0=100 HA3 GLY 94 - H ARG 48 far 0 63 0 - 8.5-10.8 Violated in 0 structures by 0.00 A. Peak 742 from n15no.peaks (3.28, 8.37, 112.28 ppm; 4.03 A): 1 out of 3 assignments used, quality = 0.95: HB2 PHE 47 + H ARG 48 OK 95 100 98 97 2.2-4.1 4.2=89, 674/132=51...(4) QD ARG 46 - H ARG 48 far 0 78 0 - 5.3-6.3 HB2 PHE 50 - H ARG 48 far 0 89 0 - 5.5-7.6 Violated in 1 structures by 0.00 A. Peak 743 from n15no.peaks (3.04, 8.37, 112.28 ppm; 4.33 A): 1 out of 1 assignment used, quality = 0.98: HB3 PHE 47 + H ARG 48 OK 98 98 100 100 2.1-4.1 4.2=100 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 2 assignments used, quality = 0.88: QD ARG 48 + H ARG 48 OK 88 100 90 98 2.4-4.6 2.1/747=84, 1983=66...(4) HB3 HIS 51 - H ARG 48 far 0 63 0 - 9.0-9.8 Violated in 4 structures by 0.04 A. Peak 745 from n15no.peaks (2.75, 8.37, 112.28 ppm; 4.69 A): 1 out of 4 assignments used, quality = 0.66: HA ARG 44 + H ARG 48 OK 66 87 88 87 3.6-4.8 676/132=59, 1810/742=46 HB3 TRP 72 - H ARG 48 far 0 96 0 - 7.4-8.5 HG2 GLN 64 - H ARG 48 far 0 71 0 - 8.5-10.4 QB PRO 40 - H ARG 48 far 0 92 0 - 9.5-10.9 Violated in 1 structures by 0.01 A. Peak 746 from n15no.peaks (1.79, 8.37, 112.28 ppm; 3.62 A): 1 out of 3 assignments used, quality = 0.96: QB ARG 48 + H ARG 48 OK 96 96 100 100 2.1-2.9 3.2=100 HG LEU 87 - H ARG 48 far 0 93 0 - 8.4-10.4 HB3 GLU 41 - H ARG 48 far 0 100 0 - 8.5-9.8 Violated in 0 structures by 0.00 A. Peak 747 from n15no.peaks (1.62, 8.37, 112.28 ppm; 4.03 A increased from 3.58 A): 1 out of 6 assignments used, quality = 0.98: QG ARG 48 + H ARG 48 OK 98 99 100 98 1.8-4.1 4.3=81, 2.1/744=60...(7) QG ARG 46 - H ARG 48 far 0 76 0 - 5.5-6.3 HG LEU 45 - H ARG 48 far 0 98 0 - 5.7-7.1 QB ALA 43 - H ARG 48 far 0 92 0 - 6.0-6.7 QB ALA 95 - H ARG 48 far 0 96 0 - 9.5-10.3 Violated in 3 structures by 0.00 A. Peak 748 from n15no.peaks (0.73, 8.37, 112.28 ppm; 5.50 A increased from 4.88 A): 1 out of 5 assignments used, quality = 0.77: QD2 LEU 45 + H ARG 48 OK 77 100 78 100 4.9-5.7 1954=100, 764/1958=87 QD1 LEU 65 - H ARG 48 far 0 76 0 - 5.7-6.6 QD1 LEU 87 - H ARG 48 far 0 98 0 - 7.3-10.3 QD1 LEU 84 - H ARG 48 far 0 98 0 - 9.9-11.0 Violated in 11 structures by 0.04 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 - 6.4-7.9 QD ARG 46 - H LEU 73 far 0 98 0 - 9.3-11.4 Violated in 0 structures by 0.00 A. Peak 750 from n15no.peaks (2.76, 7.99, 115.01 ppm; 3.98 A increased from 3.75 A): 1 out of 4 assignments used, quality = 0.99: HB3 TRP 72 + H LEU 73 OK 99 100 100 99 3.6-3.9 2641=82, 1.8/2646=65...(7) QB PRO 40 - H LEU 73 far 0 63 0 - 4.4-5.4 HB2 ASP 37 - H LEU 73 far 0 63 0 - 9.0-13.5 HD3 ARG 78 - H LEU 73 far 0 99 0 - 9.1-11.2 Violated in 0 structures by 0.00 A. Peak 751 from n15no.peaks (2.14, 7.99, 115.01 ppm; 5.50 A increased from 4.58 A): 1 out of 6 assignments used, quality = 0.73: QB GLN 71 + H LEU 73 OK 73 100 83 89 5.2-6.0 3.9/315=89 HG3 MET 83 - H LEU 73 far 0 95 0 - 6.5-8.3 HG3 PRO 40 - H LEU 73 far 0 68 0 - 6.6-8.2 HB2 LEU 68 - H LEU 73 far 0 68 0 - 7.1-9.2 QB GLU 67 - H LEU 73 far 0 92 0 - 8.9-9.5 QG GLU 90 - H LEU 73 far 0 100 0 - 9.4-12.2 Violated in 6 structures by 0.08 A. Peak 752 from n15no.peaks (1.25, 7.99, 115.01 ppm; 3.57 A): 2 out of 3 assignments used, quality = 1.00: HB2 LEU 73 + H LEU 73 OK 100 100 100 100 3.4-3.6 1.8/753=71, 4.0=70...(14) ?HB3 LEU 73 + H LEU 73 OK 87 92 100 94 2.1-2.9 1907=38, 1905/319=32...(8) HG3 GLN 91 - H LEU 73 far 0 73 0 - 9.7-12.7 Violated in 0 structures by 0.00 A. Peak 753 from n15no.peaks (0.97, 7.99, 115.01 ppm; 3.64 A): 1 out of 3 assignments used, quality = 1.00: ?HB3 LEU 73 + H LEU 73 OK 100 100 100 100 2.1-2.9 1919/1928=79, 1906=78...(11) QD2 LEU 68 - H LEU 73 far 0 100 0 - 6.5-8.1 HG LEU 65 - H LEU 73 far 0 99 0 - 8.9-12.1 Violated in 0 structures by 0.00 A. Peak 754 from n15no.peaks (0.79, 7.99, 115.01 ppm; 3.40 A): 2 out of 3 assignments used, quality = 0.91: ?HB3 LEU 73 + H LEU 73 OK 89 98 100 91 2.1-2.9 2634/750=37...(8) HG LEU 73 + H LEU 73 OK 22 100 23 99 2.0-3.8 2.1/1928=60, 1936=54...(16) QD1 LEU 45 - H LEU 73 far 0 65 0 - 8.6-11.2 Violated in 0 structures by 0.00 A. Peak 755 from n15no.peaks (0.27, 7.99, 115.01 ppm; 3.80 A): 1 out of 3 assignments used, quality = 0.98: QD1 LEU 73 + H LEU 73 OK 98 98 100 100 1.9-2.7 1928=98, 2.1/1936=60...(15) ?HB3 LEU 73 - H LEU 73 poor 19 38 100 49 2.1-2.9 237/3.0=15, 1777/1789=15...(6) HB3 ARG 44 - H LEU 73 far 0 76 0 - 5.0-8.1 Violated in 0 structures by 0.00 A. Peak 756 from n15no.peaks (4.14, 8.03, 115.23 ppm; 5.35 A increased from 4.50 A): 1 out of 2 assignments used, quality = 0.99: HA PHE 50 + H CYS 49 OK 99 100 100 100 4.4-5.3 3.0/141=97, 3.0/2026=65 HA GLN 64 - H CYS 49 far 0 89 0 - 8.0-12.4 Violated in 0 structures by 0.00 A. Peak 757 from n15no.peaks (4.00, 8.03, 115.23 ppm; 4.10 A): 1 out of 2 assignments used, quality = 0.65: HA ARG 46 + H CYS 49 OK 65 83 100 78 3.0-3.6 2003/761=43, 2002/760=39 HA PHE 92 - H CYS 49 far 0 99 0 - 8.4-10.3 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 2 assignments used, quality = 0.76: HA ARG 48 + H CYS 49 OK 76 76 100 100 3.0-3.1 3.6=100 QA GLY 128 - H CYS 349 far 0 85 0 - 9.2-27.1 Violated in 0 structures by 0.00 A. Peak 759 from n15no.peaks (3.75, 8.03, 115.23 ppm; 4.31 A): 0 out of 3 assignments used, quality = 0.00: HA LEU 45 - H CYS 49 far 0 98 0 - 4.7-6.0 HA2 GLY 94 - H CYS 49 far 0 100 0 - 5.8-9.7 HA LEU 62 - H CYS 49 far 0 65 0 - 9.2-9.8 Violated in 20 structures by 0.83 A. Peak 760 from n15no.peaks (3.08, 8.03, 115.23 ppm; 3.65 A): 1 out of 1 assignment used, quality = 0.98: HB2 CYS 49 + H CYS 49 OK 98 100 100 98 2.2-3.4 1.8/761=79, 4.0=74...(4) 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 = 0.93: HB3 CYS 49 + H CYS 49 OK 93 100 100 94 2.2-3.4 1.8/760=65, 4.0=61...(4) HB3 HIS 51 - H CYS 49 far 0 95 0 - 7.1-7.5 Violated in 0 structures by 0.00 A. Peak 762 from n15no.peaks (1.81, 8.03, 115.23 ppm; 4.07 A increased from 3.83 A): 1 out of 1 assignment used, quality = 0.71: QB ARG 48 + H CYS 49 OK 71 71 100 100 3.4-4.0 4.0=100 Violated in 0 structures by 0.00 A. Peak 763 from n15no.peaks (1.62, 8.03, 115.23 ppm; 4.57 A increased from 4.06 A): 1 out of 5 assignments used, quality = 0.94: QG ARG 48 + H CYS 49 OK 94 99 95 100 3.2-4.6 4.2=100 QG ARG 46 - H CYS 49 far 0 76 0 - 5.0-6.0 HG LEU 45 - H CYS 49 far 0 98 0 - 5.5-8.5 QB ALA 43 - H CYS 49 far 0 92 0 - 7.0-7.6 QB ALA 95 - H CYS 49 far 0 96 0 - 8.6-9.5 Violated in 0 structures by 0.00 A. Peak 764 from n15no.peaks (1.97, 8.13, 115.07 ppm; 3.15 A): 0 out of 4 assignments used, quality = 0.00: HB VAL 104 - H LEU 93 far 0 100 0 - 6.0-8.4 HB2 PRO 109 - H LEU 93 far 0 71 0 - 7.1-9.0 HB2 LEU 65 - H LEU 93 far 0 85 0 - 7.2-8.5 HB3 GLN 101 - H LEU 93 far 0 92 0 - 8.1-8.6 Violated in 20 structures by 3.37 A. Peak 765 from n15no.peaks (1.36, 8.13, 115.07 ppm; 3.63 A): 1 out of 4 assignments used, quality = 1.00: HB3 LEU 93 + H LEU 93 OK 100 100 100 100 3.2-3.6 3282=84, 1.8/3281=63...(12) HG LEU 62 - H LEU 93 far 0 60 0 - 6.9-9.0 HB3 LEU 65 - H LEU 93 far 0 92 0 - 7.3-8.7 HG LEU 62 - H LEU 393 far 0 60 0 - 9.6-12.5 Violated in 0 structures by 0.00 A. Peak 766 from n15no.peaks (0.92, 8.13, 115.07 ppm; 4.05 A increased from 3.60 A): 1 out of 6 assignments used, quality = 0.96: QD1 LEU 93 + H LEU 93 OK 96 96 100 100 3.2-3.9 3300=87, 2.1/767=84...(12) QG1 VAL 88 - H LEU 93 far 0 90 0 - 5.5-6.2 QD1 LEU 118 - H LEU 93 far 0 98 0 - 6.6-7.5 QD2 LEU 118 - H LEU 93 far 0 99 0 - 8.4-9.3 QG2 ILE 100 - H LEU 93 far 0 76 0 - 9.3-11.3 HB3 LEU 96 - H LEU 93 far 0 100 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 767 from n15no.peaks (0.78, 8.13, 115.07 ppm; 3.49 A): 1 out of 2 assignments used, quality = 0.85: QD2 LEU 93 + H LEU 93 OK 85 85 100 100 2.1-3.3 3294=55, 2.1/766=54...(13) QD1 LEU 65 - H LEU 93 far 0 71 0 - 4.1-5.1 Violated in 0 structures by 0.00 A. Peak 768 from n15no.peaks (0.56, 8.13, 115.07 ppm; 4.53 A): 0 out of 1 assignment used, quality = 0.00: QD1 LEU 96 - H LEU 93 far 0 85 0 - 4.8-5.8 Violated in 20 structures by 0.93 A. Peak 769 from n15no.peaks (4.14, 6.89, 122.73 ppm; 3.41 A): 1 out of 2 assignments used, quality = 1.00: HA PHE 50 + H PHE 50 OK 100 100 100 100 2.7-2.8 3.0=100 HA GLN 64 - H PHE 50 far 0 73 0 - 7.0-11.8 Violated in 0 structures by 0.00 A. Peak 770 from n15no.peaks (3.85, 6.89, 122.73 ppm; 4.56 A): 1 out of 3 assignments used, quality = 0.86: HA ARG 48 + H PHE 50 OK 86 90 100 95 3.1-3.5 3.6/141=76, 1997=57, 3.4/777=50 QA GLY 128 - H PHE 350 far 0 96 0 - 8.9-25.6 HD3 PRO 98 - H PHE 50 far 0 92 0 - 9.7-13.3 Violated in 0 structures by 0.00 A. Peak 771 from n15no.peaks (4.00, 6.89, 122.73 ppm; 5.50 A increased from 4.81 A): 1 out of 3 assignments used, quality = 0.77: HA ARG 46 + H PHE 50 OK 77 83 95 98 4.3-5.5 757/141=87, 2003/4.4=63 HA PHE 92 - H PHE 50 far 0 99 0 - 6.8-8.8 QA GLY 121 - H PHE 350 far 0 73 0 - 9.0-15.3 Violated in 1 structures by 0.00 A. Peak 772 from n15no.peaks (3.26, 6.89, 122.73 ppm; 3.24 A): 1 out of 3 assignments used, quality = 0.96: HB2 PHE 50 + H PHE 50 OK 96 100 100 96 2.2-3.1 1.8/775=68, 2021=67...(6) HB2 PHE 47 - H PHE 50 far 0 97 0 - 6.2-7.3 QD ARG 46 - H PHE 50 far 0 98 0 - 6.7-8.2 Violated in 0 structures by 0.00 A. Peak 773 from n15no.peaks (3.08, 6.89, 122.73 ppm; 4.36 A): 1 out of 3 assignments used, quality = 1.00: HB2 CYS 49 + H PHE 50 OK 100 100 100 100 3.7-4.3 4.4=95, 1.8/774=77...(4) HB3 PHE 92 - H PHE 50 far 0 65 0 - 8.7-10.7 HB2 PHE 92 - H PHE 50 far 0 73 0 - 8.9-11.7 Violated in 1 structures by 0.00 A. Peak 774 from n15no.peaks (2.86, 6.89, 122.73 ppm; 4.39 A): 1 out of 3 assignments used, quality = 0.76: HB3 CYS 49 + H PHE 50 OK 76 76 100 100 2.6-4.4 4.4=96, 1.8/773=78...(4) HB3 HIS 51 - H PHE 50 far 0 93 0 - 5.7-6.2 QD ARG 48 - H PHE 50 far 0 85 0 - 5.8-6.7 Violated in 0 structures by 0.00 A. Peak 775 from n15no.peaks (2.62, 6.89, 122.73 ppm; 3.30 A): 1 out of 1 assignment used, quality = 0.95: HB3 PHE 50 + H PHE 50 OK 95 99 100 96 2.1-2.9 1.8/772=72, 2017=69...(5) Violated in 0 structures by 0.00 A. Peak 776 from n15no.peaks (1.84, 6.89, 122.73 ppm; 5.22 A increased from 4.64 A): 1 out of 2 assignments used, quality = 0.60: HG2 GLN 91 + H PHE 50 OK 60 100 83 73 2.4-5.8 8296/779=73 QB ARG 66 - H PHE 50 far 0 71 0 - 9.9-12.3 Violated in 1 structures by 0.03 A. Peak 777 from n15no.peaks (1.62, 6.89, 122.73 ppm; 5.21 A increased from 4.39 A): 1 out of 5 assignments used, quality = 0.88: QG ARG 48 + H PHE 50 OK 88 100 93 95 4.6-5.4 4.2/141=80, 3.4/770=74 QB ALA 95 - H PHE 50 far 0 100 0 - 6.9-7.7 HG LEU 45 - H PHE 50 far 0 100 0 - 7.6-10.6 QB ALA 43 - H PHE 50 far 0 99 0 - 8.7-9.1 QG ARG 66 - H PHE 50 far 0 68 0 - 9.8-12.8 Violated in 1 structures by 0.01 A. Peak 778 from n15no.peaks (1.05, 6.89, 122.73 ppm; 5.50 A increased from 4.71 A): 1 out of 1 assignment used, quality = 0.99: QD1 LEU 68 + H PHE 50 OK 99 100 100 99 3.3-5.5 2509=83, 2013/772=80 Violated in 3 structures by 0.01 A. Peak 779 from n15no.peaks (0.60, 6.89, 122.73 ppm; 4.54 A increased from 4.28 A): 1 out of 2 assignments used, quality = 0.93: QD2 LEU 65 + H PHE 50 OK 93 100 95 98 3.7-4.7 2014/772=63, 2370/775=63...(5) HG2 ARG 44 - H PHE 50 far 0 100 0 - 8.0-10.9 Violated in 5 structures by 0.02 A. Peak 781 from n15no.peaks (3.26, 7.72, 126.92 ppm; 4.61 A increased from 4.34 A): 1 out of 4 assignments used, quality = 1.00: HB2 PHE 50 + H HIS 51 OK 100 100 100 100 3.6-4.5 4.5=100 QD ARG 46 - H HIS 51 far 0 100 0 - 7.8-11.6 HD3 PRO 97 - H HIS 51 far 0 83 0 - 9.5-11.4 HB2 PHE 47 - H HIS 51 far 0 89 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 782 from n15no.peaks (2.96, 7.72, 126.92 ppm; 3.66 A): 1 out of 1 assignment used, quality = 0.97: HB2 HIS 51 + H HIS 51 OK 97 99 100 98 2.3-2.7 2057=80, 1.8/784=75...(4) 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 2 assignments used, quality = 0.90: HB3 HIS 51 + H HIS 51 OK 90 95 100 96 3.1-3.6 1.8/782=71, 2055=70...(5) HB3 CYS 49 - H HIS 51 far 0 100 0 - 4.9-6.9 Violated in 0 structures by 0.00 A. Peak 785 from n15no.peaks (2.62, 7.72, 126.92 ppm; 4.59 A): 1 out of 1 assignment used, quality = 0.99: HB3 PHE 50 + H HIS 51 OK 99 99 100 100 4.0-4.3 4.5=100 Violated in 0 structures by 0.00 A. Peak 786 from n15no.peaks (2.27, 7.72, 126.92 ppm; 5.12 A): 0 out of 5 assignments used, quality = 0.00: HB2 GLN 64 - H HIS 51 far 0 97 0 - 7.0-11.3 HG2 PRO 58 - H HIS 351 far 0 96 0 - 9.0-10.8 HB VAL 119 - H HIS 351 far 0 100 0 - 9.3-14.4 HG2 PRO 97 - H HIS 51 far 0 97 0 - 9.7-11.7 HG2 PRO 58 - H HIS 51 far 0 96 0 - 9.9-11.4 Violated in 20 structures by 2.82 A. Peak 787 from n15no.peaks (1.61, 7.72, 126.92 ppm; 5.08 A): 0 out of 4 assignments used, quality = 0.00: QB ALA 95 - H HIS 51 far 0 100 0 - 6.5-7.5 QG ARG 48 - H HIS 51 far 0 99 0 - 7.2-8.9 QB ALA 95 - H HIS 351 far 0 100 0 - 9.5-11.9 HG LEU 45 - H HIS 51 far 0 100 0 - 9.8-13.5 Violated in 20 structures by 1.48 A. Peak 788 from n15no.peaks (4.10, 8.30, 125.12 ppm; 3.68 A): 1 out of 3 assignments used, quality = 1.00: HA TYR 52 + H TYR 52 OK 100 100 100 100 2.8-2.9 3.0=100 HD2 PRO 58 - H TYR 52 far 0 100 0 - 5.4-7.1 HD2 PRO 58 - H TYR 352 far 0 100 0 - 7.1-8.1 Violated in 0 structures by 0.00 A. Peak 789 from n15no.peaks (3.82, 8.30, 125.12 ppm; 5.06 A): 0 out of 8 assignments used, quality = 0.00: HD2 PRO 97 - H TYR 52 far 7 100 8 - 4.9-6.6 HD3 PRO 58 - H TYR 52 far 0 100 0 - 5.6-7.9 HA3 GLY 94 - H TYR 52 far 0 63 0 - 5.8-7.6 HD3 PRO 58 - H TYR 352 far 0 100 0 - 6.3-8.4 HD3 PRO 98 - H TYR 52 far 0 85 0 - 6.4-9.2 HA ARG 48 - H TYR 52 far 0 87 0 - 7.8-9.4 HA GLU 54 - H TYR 52 far 0 92 0 - 8.1-8.8 HA GLU 54 - H TYR 352 far 0 92 0 - 9.2-11.4 Violated in 2 structures by 0.01 A. Peak 790 from n15no.peaks (2.95, 8.30, 125.12 ppm; 4.82 A increased from 3.86 A): 1 out of 1 assignment used, quality = 0.96: HB2 HIS 51 + H TYR 52 OK 96 96 100 100 4.5-4.6 4.1=100 Violated in 0 structures by 0.00 A. Peak 791 from n15no.peaks (2.79, 8.30, 125.12 ppm; 3.24 A): 1 out of 3 assignments used, quality = 0.94: QB TYR 52 + H TYR 52 OK 94 100 100 94 2.0-2.2 3.4=87, 2.1/149=43, ~41=12 HB2 ASP 120 - H TYR 352 far 0 85 0 - 7.3-10.1 QB TYR 52 - H TYR 352 far 0 100 0 - 9.8-10.8 Violated in 0 structures by 0.00 A. Peak 792 from n15no.peaks (1.61, 8.30, 125.12 ppm; 3.69 A): 0 out of 3 assignments used, quality = 0.00: QB ALA 95 - H TYR 52 far 2 100 3 - 3.6-5.3 QG ARG 48 - H TYR 52 far 0 99 0 - 7.0-10.5 QB ALA 95 - H TYR 352 far 0 100 0 - 9.0-9.8 Violated in 20 structures by 0.86 A. Peak 793 from n15no.peaks (1.86, 8.30, 125.12 ppm; 5.22 A): 0 out of 2 assignments used, quality = 0.00: HG LEU 96 - H TYR 52 far 0 97 0 - 6.0-8.7 HG2 GLN 91 - H TYR 52 far 0 71 0 - 7.5-9.9 Violated in 20 structures by 1.55 A. Peak 794 from n15no.peaks (2.02, 8.30, 125.12 ppm; 5.36 A): 0 out of 5 assignments used, quality = 0.00: HB3 PRO 97 - H TYR 52 far 0 93 0 - 5.5-8.1 HB3 GLU 60 - H TYR 52 far 0 90 0 - 5.6-7.6 QB GLU 54 - H TYR 52 far 0 100 0 - 8.7-8.9 HB3 GLU 60 - H TYR 352 far 0 90 0 - 8.8-12.1 QB GLU 99 - H TYR 52 far 0 71 0 - 9.2-11.8 Violated in 17 structures by 0.72 A. Peak 795 from n15no.peaks (2.22, 8.30, 125.12 ppm; 5.21 A): 0 out of 2 assignments used, quality = 0.00: HG3 PRO 58 - H TYR 52 far 0 76 0 - 6.2-8.0 HG3 PRO 58 - H TYR 352 far 0 76 0 - 7.2-8.4 Violated in 20 structures by 1.13 A. Peak 796 from n15no.peaks (4.14, 7.72, 126.92 ppm; 2.93 A): 1 out of 3 assignments used, quality = 0.87: HA PHE 50 + H HIS 51 OK 87 100 100 87 2.1-2.2 2029=71, 81/142=28...(5) HA GLN 64 - H HIS 51 far 0 73 0 - 9.4-13.5 HA PRO 98 - H HIS 51 far 0 89 0 - 9.9-14.2 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): 0 out of 1 assignment used, quality = 0.00: QE PHE 50 - H GLU 53 poor 20 100 20 - 5.5-6.5 Violated in 20 structures by 0.69 A. Peak 798 from n15no.peaks (4.23, 8.45, 126.41 ppm; 3.86 A): 1 out of 6 assignments used, quality = 1.00: HA GLU 53 + H GLU 53 OK 100 100 100 100 2.8-2.9 3.0=100 HA THR 56 - H GLU 53 far 0 78 0 - 4.4-4.6 HA2 GLY 57 - H GLU 53 far 0 76 0 - 5.0-6.2 HA2 GLY 57 - H GLU 353 far 0 76 0 - 6.5-9.5 HA GLU 60 - H GLU 53 far 0 99 0 - 8.5-9.9 HA ALA 117 - H GLU 353 far 0 97 0 - 9.4-12.1 Violated in 0 structures by 0.00 A. Peak 799 from n15no.peaks (4.10, 8.45, 126.41 ppm; 3.31 A): 1 out of 3 assignments used, quality = 1.00: HA TYR 52 + H GLU 53 OK 100 100 100 100 2.1-2.3 2073=100, 3.7/61=38...(4) HD2 PRO 58 - H GLU 53 far 0 96 0 - 5.3-7.2 HD2 PRO 58 - H GLU 353 far 0 96 0 - 6.2-8.5 Violated in 0 structures by 0.00 A. Peak 800 from n15no.peaks (2.79, 8.45, 126.41 ppm; 4.36 A): 1 out of 3 assignments used, quality = 0.99: QB TYR 52 + H GLU 53 OK 99 99 100 100 3.1-3.6 4.0=100 HB2 ASP 120 - H GLU 353 far 0 96 0 - 6.6-9.4 QB TYR 52 - H GLU 353 far 0 99 0 - 9.0-10.0 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 1 assignment used, quality = 0.99: QG GLU 53 + H GLU 53 OK 99 100 100 100 1.8-2.0 4.4=76, 2.5/803=69...(10) Violated in 0 structures by 0.00 A. Peak 802 from n15no.peaks (1.97, 8.45, 126.41 ppm; 4.02 A): 1 out of 3 assignments used, quality = 1.00: HB2 GLU 53 + H GLU 53 OK 100 100 100 100 2.8-3.6 3.8=100 QB ARG 123 - H GLU 353 far 0 100 0 - 4.9-8.1 HB3 PRO 126 - H GLU 353 far 0 98 0 - 8.8-20.4 Violated in 0 structures by 0.00 A. Peak 803 from n15no.peaks (1.80, 8.45, 126.41 ppm; 3.84 A): 1 out of 4 assignments used, quality = 0.97: HB3 GLU 53 + H GLU 53 OK 97 97 100 100 3.0-3.7 3.8=100 HG2 ARG 123 - H GLU 353 far 0 81 0 - 4.9-8.0 HB3 ARG 124 - H GLU 353 far 0 100 0 - 8.4-14.5 HB ILE 100 - H GLU 353 far 0 93 0 - 8.8-9.9 Violated in 0 structures by 0.00 A. Peak 804 from n15no.peaks (2.78, 8.39, 120.25 ppm; 3.10 A): 1 out of 2 assignments used, quality = 0.63: HB2 ASP 120 + H ASP 120 OK 63 68 100 93 2.1-2.7 1.8/1494=65, 1496=52...(5) QB TYR 52 - H ASP 420 far 0 99 0 - 7.0-8.2 Violated in 0 structures by 0.00 A. Peak 805 from n15no.peaks (2.27, 8.39, 120.25 ppm; 4.09 A increased from 3.27 A): 1 out of 6 assignments used, quality = 1.00: HB VAL 119 + H ASP 120 OK 100 100 100 100 2.6-4.1 3968=84, 2.1/806=80...(5) HG2 PRO 58 - H ASP 120 far 0 96 0 - 7.6-8.4 QB GLN 107 - H ASP 120 far 0 68 0 - 7.9-8.9 QG GLU 54 - H ASP 420 far 0 98 0 - 8.0-12.3 HB2 GLN 64 - H ASP 420 far 0 97 0 - 8.2-12.8 HG3 GLU 114 - H ASP 120 far 0 100 0 - 9.9-10.9 Violated in 1 structures by 0.00 A. Peak 806 from n15no.peaks (0.98, 8.39, 120.25 ppm; 3.71 A): 1 out of 2 assignments used, quality = 1.00: QG2 VAL 119 + H ASP 120 OK 100 100 100 100 1.6-2.1 3981=82, 2.1/807=64...(10) QD2 LEU 68 - H ASP 420 far 0 92 0 - 9.9-13.7 Violated in 0 structures by 0.00 A. Peak 807 from n15no.peaks (1.09, 8.39, 120.25 ppm; 3.92 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 119 + H ASP 120 OK 100 100 100 100 2.7-3.9 3970=94, 2.1/806=75...(9) Violated in 2 structures by 0.00 A. Peak 808 from n15no.peaks (2.01, 8.40, 119.93 ppm; 3.74 A): 1 out of 6 assignments used, quality = 0.96: QB GLU 54 + H ALA 55 OK 96 100 100 97 2.2-2.6 4.0=79, 2.1/809=60...(5) HB3 PRO 97 - H ALA 355 far 0 81 0 - 7.7-10.7 HB3 GLU 60 - H ALA 55 far 0 98 0 - 7.9-8.7 QB GLU 54 - H ALA 355 far 0 100 0 - 8.4-10.3 HB3 PRO 97 - H ALA 55 far 0 81 0 - 8.9-11.9 HB2 ARG 103 - H ALA 355 far 0 87 0 - 9.4-11.7 Violated in 0 structures by 0.00 A. Peak 809 from n15no.peaks (2.28, 8.40, 119.93 ppm; 4.10 A increased from 3.65 A): 1 out of 8 assignments used, quality = 0.92: QG GLU 54 + H ALA 55 OK 92 92 100 100 3.0-4.1 4.3=85, 2.1/808=80...(8) QG GLU 125 - H ALA 355 far 0 71 0 - 5.2-13.7 HG2 PRO 97 - H ALA 355 far 0 100 0 - 5.6-8.4 HB VAL 119 - H ALA 355 far 0 98 0 - 5.6-8.9 HG2 PRO 58 - H ALA 355 far 0 87 0 - 6.7-9.8 QG GLU 54 - H ALA 355 far 0 92 0 - 7.2-9.3 HG2 PRO 97 - H ALA 55 far 0 100 0 - 8.8-11.6 HG2 PRO 58 - H ALA 55 far 0 87 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 810 from n15no.peaks (1.81, 8.40, 119.93 ppm; 5.50 A increased from 4.62 A): 2 out of 5 assignments used, quality = 0.75: HG2 ARG 123 + H ALA 355 OK 66 99 85 79 3.3-6.1 ~1709=59, 2.5/4042=48 HB3 GLU 53 + H ALA 55 OK 25 73 60 57 3.9-5.7 2094/153=42, 2095/4.6=25 HB ILE 100 - H ALA 355 far 3 100 3 - 5.6-7.7 HB3 ARG 124 - H ALA 355 far 0 90 0 - 7.5-11.2 HG2 ARG 103 - H ALA 355 far 0 87 0 - 8.7-11.9 Violated in 2 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 2.2-2.4 2.9=100 QB ALA 55 - H ALA 355 far 0 100 0 - 9.3-11.7 Violated in 0 structures by 0.00 A. Peak 812 from n15no.peaks (1.30, 8.40, 119.93 ppm; 5.50 A increased from 4.48 A): 1 out of 1 assignment used, quality = 0.75: QG2 THR 56 + H ALA 55 OK 75 83 100 91 5.1-5.4 4.0/153=82, ~2106=50 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 8 assignments used, quality = 1.00: HA GLU 54 + H THR 56 OK 100 100 100 100 4.5-4.9 2186=96, 3.6/153=75...(7) HD2 PRO 97 - H THR 356 far 0 87 0 - 5.7-9.3 HD3 PRO 58 - H THR 356 far 0 81 0 - 5.8-7.8 HD3 PRO 58 - H THR 56 far 0 81 0 - 6.3-7.2 QA GLY 128 - H THR 356 far 0 100 0 - 6.7-19.0 HA GLU 54 - H THR 356 far 0 100 0 - 7.8-9.9 HD2 PRO 97 - H THR 56 far 0 87 0 - 7.9-9.9 HD2 PRO 126 - H THR 356 far 0 93 0 - 8.3-16.1 Violated in 1 structures by 0.00 A. Peak 814 from n15no.peaks (2.16, 7.72, 110.06 ppm; 4.17 A): 1 out of 1 assignment used, quality = 1.00: QG GLU 53 + H THR 56 OK 100 100 100 100 1.8-3.5 2091=94, 2078/818=54...(9) Violated in 0 structures by 0.00 A. Peak 815 from n15no.peaks (1.99, 7.72, 110.06 ppm; 4.86 A increased from 4.32 A): 2 out of 6 assignments used, quality = 0.96: HB2 GLU 53 + H THR 56 OK 94 95 100 100 2.5-4.9 2096=94, 2.5/814=84...(5) QB ARG 123 + H THR 356 OK 34 95 48 75 3.6-5.9 1709/1707=53, ~2110=36 HB3 GLU 60 - H THR 56 far 0 87 0 - 6.3-7.0 HB3 PRO 126 - H THR 356 far 0 100 0 - 7.9-17.8 HB VAL 104 - H THR 356 far 0 81 0 - 9.7-12.1 HB2 ARG 103 - H THR 356 far 0 98 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 816 from n15no.peaks (1.79, 7.72, 110.06 ppm; 5.50 A increased from 4.83 A): 1 out of 3 assignments used, quality = 0.67: HB3 GLU 53 + H THR 56 OK 67 100 68 100 4.2-5.6 2.5/814=95, 1.8/2096=93...(6) HB ILE 100 - H THR 356 far 0 65 0 - 6.3-7.3 HB3 ARG 124 - H THR 356 far 0 97 0 - 7.4-12.1 Violated in 17 structures by 0.08 A. Peak 817 from n15no.peaks (1.44, 7.72, 110.06 ppm; 3.53 A): 1 out of 2 assignments used, quality = 0.99: QB ALA 55 + H THR 56 OK 99 99 100 100 2.7-3.1 1707=99, 2.9/153=49...(6) QB ALA 55 - H THR 356 far 0 99 0 - 9.5-11.6 Violated in 0 structures by 0.00 A. Peak 818 from n15no.peaks (1.29, 7.72, 110.06 ppm; 3.77 A): 1 out of 1 assignment used, quality = 0.99: QG2 THR 56 + H THR 56 OK 99 99 100 100 3.5-3.8 4.0=85, 704/3.0=74...(7) Violated in 0 structures by 0.00 A. Peak 819 from n15no.peaks (4.28, 7.62, 108.98 ppm; 3.42 A increased from 3.04 A): 3 out of 5 assignments used, quality = 0.97: HB THR 56 + H GLY 57 OK 76 97 90 86 3.1-3.6 2.1/827=54, 4.4=47...(5) HA ALA 55 + H GLY 57 OK 69 100 100 69 3.1-3.4 2.1/826=45, 2124=29...(4) HA THR 56 + H GLY 57 OK 63 65 100 97 3.1-3.4 3.6=87, 3.2/827=42...(6) HA ALA 55 - H GLY 357 far 0 100 0 - 8.0-10.1 HB THR 56 - H GLY 357 far 0 97 0 - 8.7-10.8 Violated in 0 structures by 0.00 A. Peak 820 from n15no.peaks (4.22, 7.62, 108.98 ppm; 3.02 A): 1 out of 7 assignments used, quality = 0.97: HA2 GLY 57 + H GLY 57 OK 97 97 100 100 2.3-2.3 3.0=100 HA2 GLY 57 - H GLY 357 far 0 97 0 - 5.0-7.2 HA GLU 53 - H GLY 57 far 0 93 0 - 5.9-6.3 HA GLU 60 - H GLY 57 far 0 100 0 - 6.7-7.4 HA GLU 53 - H GLY 357 far 0 93 0 - 7.3-11.7 HA ALA 117 - H GLY 357 far 0 78 0 - 7.6-11.1 HA GLU 60 - H GLY 357 far 0 100 0 - 9.2-11.7 Violated in 0 structures by 0.00 A. Peak 821 from n15no.peaks (3.83, 7.62, 108.98 ppm; 4.39 A increased from 3.90 A): 2 out of 7 assignments used, quality = 0.87: HD3 PRO 58 + H GLY 57 OK 78 93 93 91 3.8-4.5 4.8=75, 1764/827=38...(4) HD3 PRO 58 + H GLY 357 OK 41 93 53 83 3.3-5.2 2.3/825=48, 2150/4.7=26...(8) HA GLU 54 - H GLY 57 far 0 100 0 - 4.7-5.2 HD2 PRO 97 - H GLY 357 far 0 97 0 - 5.1-8.1 HA GLU 54 - H GLY 357 far 0 100 0 - 6.4-9.2 HD2 PRO 97 - H GLY 57 far 0 97 0 - 7.1-9.1 QA GLY 128 - H GLY 357 far 0 98 0 - 8.9-20.3 Violated in 0 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): 1 out of 7 assignments used, quality = 0.91: HB3 GLU 60 + H GLY 57 OK 91 100 100 91 4.6-5.1 1767/827=79, 2109/3.6=40 HB2 GLU 53 - H GLY 57 far 5 68 8 - 4.8-6.5 QB ARG 123 - H GLY 357 far 0 68 0 - 5.4-8.0 QB GLU 54 - H GLY 57 far 0 87 0 - 5.5-5.7 QB GLU 54 - H GLY 357 far 0 87 0 - 8.1-10.6 HB3 GLU 60 - H GLY 357 far 0 100 0 - 8.1-10.9 HB2 GLU 53 - H GLY 357 far 0 68 0 - 9.1-12.1 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 5 assignments used, quality = 0.91: QG GLU 53 + H GLY 57 OK 85 98 88 100 4.0-5.2 2078/827=68, 2107/3.6=65...(8) HB2 GLU 60 + H GLY 57 OK 39 87 50 90 4.5-6.2 1.8/822=75, 2236/827=61 QG GLU 53 - H GLY 357 far 0 98 0 - 8.7-11.5 HB2 GLU 60 - H GLY 357 far 0 87 0 - 8.9-10.9 HB2 LEU 118 - H GLY 357 far 0 76 0 - 10.0-11.8 Violated in 1 structures by 0.01 A. Peak 824 from n15no.peaks (2.36, 7.62, 108.98 ppm; 4.75 A): 0 out of 4 assignments used, quality = 0.00: HG3 GLU 60 - H GLY 57 far 0 99 0 - 4.9-6.8 QG GLU 99 - H GLY 357 far 0 76 0 - 7.3-9.8 HG2 GLN 101 - H GLY 357 far 0 95 0 - 9.5-10.8 HG3 GLU 60 - H GLY 357 far 0 99 0 - 9.9-13.2 Violated in 20 structures by 1.29 A. Peak 825 from n15no.peaks (2.29, 7.62, 108.98 ppm; 5.50 A increased from 4.76 A): 1 out of 8 assignments used, quality = 0.29: HG2 PRO 58 + H GLY 357 OK 29 71 50 82 3.3-5.8 2.3/821=32, 2154/4.7=27...(7) QG GLU 54 - H GLY 57 far 8 78 10 - 5.5-6.4 HB VAL 119 - H GLY 357 far 0 90 0 - 5.9-7.1 HG2 PRO 58 - H GLY 57 far 0 71 0 - 6.2-6.6 HG2 PRO 97 - H GLY 357 far 0 100 0 - 6.4-9.3 QG GLU 54 - H GLY 357 far 0 78 0 - 7.2-9.7 QG GLU 125 - H GLY 357 far 0 87 0 - 8.5-15.4 HG2 PRO 97 - H GLY 57 far 0 100 0 - 8.7-11.2 Violated in 15 structures by 0.22 A. Peak 826 from n15no.peaks (1.44, 7.62, 108.98 ppm; 4.32 A increased from 3.84 A): 1 out of 2 assignments used, quality = 0.97: QB ALA 55 + H GLY 57 OK 97 99 100 98 4.0-4.2 8151=77, 2106/3.6=56...(5) QB ALA 55 - H GLY 357 far 0 99 0 - 8.7-10.4 Violated in 0 structures by 0.00 A. Peak 827 from n15no.peaks (1.29, 7.62, 108.98 ppm; 3.91 A): 1 out of 2 assignments used, quality = 0.96: QG2 THR 56 + H GLY 57 OK 96 99 98 99 3.1-4.0 4.3=78, 704/3.6=66...(10) QG2 THR 56 - H GLY 357 far 0 99 0 - 8.5-9.5 Violated in 1 structures by 0.01 A. Peak 828 from n15no.peaks (2.48, 6.91, 111.94 ppm; 3.75 A increased from 3.53 A): 1 out of 3 assignments used, quality = 0.85: HG2 GLN 59 + HE22 GLN 59 OK 85 85 100 100 3.4-3.6 3.5=100 HG2 GLN 59 - HE22 GLN 359 far 0 85 0 - 5.9-7.4 HG3 GLN 64 - HE22 GLN 359 far 0 100 0 - 6.5-9.8 Violated in 0 structures by 0.00 A. Peak 829 from n15no.peaks (2.48, 7.62, 111.94 ppm; 3.39 A): 1 out of 3 assignments used, quality = 0.81: HG2 GLN 59 + HE21 GLN 59 OK 81 85 100 95 2.1-2.6 3.5=89, 2206/850=26...(5) HG2 GLN 59 - HE21 GLN 359 far 0 85 0 - 5.1-6.6 HG3 GLN 64 - HE21 GLN 359 far 0 100 0 - 6.4-8.8 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 8 assignments used, quality = 0.99: HA GLU 60 + H GLU 60 OK 99 99 100 100 2.7-2.7 3.0=100 HA2 GLY 57 - H GLU 60 far 0 76 0 - 4.1-4.8 HA2 GLY 57 - H GLU 360 far 0 76 0 - 4.7-7.3 HA GLU 60 - H GLU 360 far 0 99 0 - 5.9-7.0 HA THR 56 - H GLU 60 far 0 78 0 - 6.3-7.2 HA ALA 117 - H GLU 360 far 0 97 0 - 8.1-9.2 HA GLU 53 - H GLU 60 far 0 100 0 - 9.4-10.0 HA THR 56 - H GLU 360 far 0 78 0 - 9.7-11.6 Violated in 0 structures by 0.00 A. Peak 831 from n15no.peaks (4.22, 8.49, 118.12 ppm; 4.86 A increased from 4.09 A): 4 out of 9 assignments used, quality = 0.94: HA2 GLY 57 + H GLN 59 OK 78 89 98 90 4.3-4.9 3.7/832=48, 3.7/834=48...(5) HA GLU 60 + H GLN 59 OK 36 100 40 90 4.7-5.4 3.6/162=61, 8131/77=34...(5) HA2 GLY 57 + H GLN 359 OK 34 89 50 77 2.6-5.9 1.8/170=34, 3.7/2164=25...(6) HA GLU 60 + H GLN 359 OK 33 100 50 66 3.4-5.5 868/167=41, 845/165=28...(5) HA THR 56 - H GLN 359 far 0 63 0 - 7.2-9.4 HA THR 56 - H GLN 59 far 0 63 0 - 8.2-8.8 HA GLU 53 - H GLN 59 far 0 99 0 - 9.5-10.2 HA GLU 53 - H GLN 359 far 0 99 0 - 9.6-12.3 HA ALA 117 - H GLN 59 far 0 90 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 832 from n15no.peaks (4.10, 8.49, 118.12 ppm; 4.02 A increased from 3.78 A): 2 out of 6 assignments used, quality = 0.97: HD2 PRO 58 + H GLN 59 OK 94 100 98 97 2.8-4.0 2.3/836=63, 1.8/834=51...(10) HD2 PRO 58 + H GLN 359 OK 44 100 50 89 1.5-6.4 1.8/834=24, 2.3/2178=22...(15) HA TYR 52 - H GLN 59 far 0 100 0 - 7.0-7.7 HA TYR 52 - H GLN 359 far 0 100 0 - 7.2-9.7 HA ALA 63 - H GLN 359 far 0 100 0 - 7.6-10.9 HA ALA 63 - H GLN 59 far 0 100 0 - 9.0-9.7 Violated in 0 structures by 0.00 A. Peak 833 from n15no.peaks (3.96, 8.49, 118.12 ppm; 3.41 A): 1 out of 7 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 0 100 0 - 4.1-6.4 HA PRO 112 - H GLN 59 far 0 83 0 - 8.0-9.1 HA LEU 89 - H GLN 59 far 0 73 0 - 8.7-10.5 HA PRO 112 - H GLN 359 far 0 83 0 - 8.9-11.4 HA GLN 91 - H GLN 59 far 0 97 0 - 9.9-10.9 HA ALA 115 - H GLN 59 far 0 76 0 - 10.0-10.8 Violated in 0 structures by 0.00 A. Peak 834 from n15no.peaks (3.82, 8.49, 118.12 ppm; 4.06 A): 2 out of 9 assignments used, quality = 0.99: HD3 PRO 58 + H GLN 59 OK 98 100 100 98 2.8-3.9 2.3/836=64, 1.8/832=52...(14) HD3 PRO 58 + H GLN 359 OK 46 100 50 92 1.8-4.7 2164=25, 1.8/832=24...(19) HD2 PRO 97 - H GLN 59 far 0 100 0 - 7.3-10.0 HA GLU 54 - H GLN 359 far 0 92 0 - 8.3-11.6 HA3 GLY 94 - H GLN 59 far 0 63 0 - 8.3-9.6 HA GLU 113 - H GLN 359 far 0 87 0 - 8.4-11.5 HA GLU 113 - H GLN 59 far 0 87 0 - 9.0-9.8 HA GLU 54 - H GLN 59 far 0 92 0 - 9.3-10.4 HD2 PRO 97 - H GLN 359 far 0 100 0 - 9.6-10.9 Violated in 0 structures by 0.00 A. Peak 835 from n15no.peaks (2.48, 8.49, 118.12 ppm; 3.43 A): 2 out of 4 assignments used, quality = 0.87: HG2 GLN 59 + H GLN 59 OK 81 87 98 96 1.9-3.3 2.5/837=54, 829/165=36...(9) HG2 GLN 59 + H GLN 359 OK 34 87 60 65 2.5-4.3 2.5/2211=17, 2223=16...(10) HG3 GLN 64 - H GLN 359 far 0 100 0 - 8.6-10.8 HG3 GLN 64 - H GLN 59 far 0 100 0 - 9.1-10.2 Violated in 1 structures by 0.02 A. Peak 836 from n15no.peaks (2.23, 8.49, 118.12 ppm; 3.40 A): 1 out of 2 assignments used, quality = 0.45: HG2 PRO 58 + H GLN 59 OK 45 60 100 75 1.7-1.9 1.8/2166=34, 2.3/832=34...(5) HG2 PRO 58 - H GLN 359 poor 13 60 45 48 2.4-4.8 2.3/832=16, 2.3/834=15...(7) Violated in 0 structures by 0.00 A. Peak 837 from n15no.peaks (2.12, 8.49, 118.12 ppm; 2.96 A): 2 out of 7 assignments used, quality = 0.92: QB GLN 59 + H GLN 59 OK 90 95 100 95 2.1-2.9 3.3=72, 2.5/835=32...(12) QB GLN 59 + H GLN 359 OK 26 95 50 54 1.2-4.8 2211=17, 2.5/835=13...(11) HB2 GLU 60 - H GLN 59 far 0 100 0 - 4.5-6.0 HB2 GLU 60 - H GLN 359 far 0 100 0 - 5.0-6.3 HB2 PRO 112 - H GLN 59 far 0 71 0 - 7.2-9.0 HB2 PRO 112 - H GLN 359 far 0 71 0 - 7.5-10.4 HG3 PRO 97 - H GLN 59 far 0 76 0 - 9.6-12.0 Violated in 0 structures by 0.00 A. Peak 838 from n15no.peaks (1.75, 8.49, 118.12 ppm; 5.50 A increased from 4.88 A): 2 out of 2 assignments used, quality = 0.98: HB2 LEU 62 + H GLN 59 OK 97 100 98 100 4.9-5.5 2198/2.9=94, 883/161=65...(14) HB2 LEU 62 + H GLN 359 OK 22 100 30 74 5.1-8.3 3.1/842=24, ~2196=15...(11) Violated in 0 structures by 0.00 A. Peak 839 from n15no.peaks (1.40, 8.49, 118.12 ppm; 4.91 A): 0 out of 4 assignments used, quality = 0.00: HG LEU 62 - H GLN 359 far 0 99 0 - 5.3-10.3 HG LEU 62 - H GLN 59 far 0 99 0 - 5.6-8.0 QB ALA 115 - H GLN 59 far 0 99 0 - 7.0-7.7 QB ALA 115 - H GLN 359 far 0 99 0 - 8.4-10.2 Violated in 20 structures by 1.25 A. Peak 840 from n15no.peaks (1.24, 8.49, 118.12 ppm; 4.20 A): 0 out of 2 assignments used, quality = 0.00: QB ALA 116 - H GLN 59 far 0 99 0 - 4.4-5.7 QB ALA 116 - H GLN 359 far 0 99 0 - 5.5-7.1 Violated in 20 structures by 0.91 A. Peak 841 from n15no.peaks (0.97, 8.49, 118.12 ppm; 5.50 A increased from 5.05 A): 1 out of 4 assignments used, quality = 0.37: QG2 VAL 119 + H GLN 59 OK 37 99 40 94 5.0-6.2 2131/4.0=68, 3976/167=60...(4) QG2 VAL 119 - H GLN 359 far 0 99 0 - 6.5-7.7 HG LEU 65 - H GLN 59 far 0 100 0 - 8.2-10.6 HG LEU 65 - H GLN 359 far 0 100 0 - 8.8-13.7 Violated in 18 structures by 0.39 A. Peak 842 from n15no.peaks (0.49, 8.49, 118.12 ppm; 5.25 A): 2 out of 2 assignments used, quality = 0.96: QD1 LEU 62 + H GLN 59 OK 93 98 95 100 4.3-5.3 2196/2.9=64, 4.4/161=52...(20) QD1 LEU 62 + H GLN 359 OK 45 98 50 91 3.8-6.9 2196/3.0=24, 2275/3.4=18...(17) Violated in 0 structures by 0.00 A. Peak 843 from n15no.peaks (3.79, 7.62, 111.94 ppm; 5.24 A increased from 4.41 A): 2 out of 8 assignments used, quality = 0.79: HD3 PRO 58 + HE21 GLN 59 OK 63 65 98 99 4.5-5.3 ~2169=62, 866/1.7=43...(15) HD3 PRO 58 + HE21 GLN 359 OK 43 65 78 84 3.8-6.0 1.8/846=35, 3.7/2127=31...(9) HA LEU 62 - HE21 GLN 59 far 0 99 0 - 6.9-9.5 HA GLU 113 - HE21 GLN 59 far 0 97 0 - 7.1-8.2 HA3 GLY 94 - HE21 GLN 59 far 0 100 0 - 7.7-9.9 HA LEU 62 - HE21 GLN 359 far 0 99 0 - 8.1-10.5 HD3 PRO 112 - HE21 GLN 59 far 0 87 0 - 9.3-11.7 HA GLU 113 - HE21 GLN 359 far 0 97 0 - 10.0-13.8 Violated in 0 structures by 0.00 A. Peak 844 from n15no.peaks (3.94, 7.62, 111.94 ppm; 4.32 A): 1 out of 6 assignments used, quality = 0.77: HA ALA 116 + HE21 GLN 59 OK 77 81 98 98 3.3-4.2 2.1/850=86, ~856=56...(5) HA GLN 59 - HE21 GLN 59 far 5 97 5 - 2.3-4.9 HA GLN 59 - HE21 GLN 359 far 0 97 0 - 4.9-7.1 HA LEU 89 - HE21 GLN 59 far 0 97 0 - 7.3-10.1 HA ALA 115 - HE21 GLN 59 far 0 98 0 - 7.6-8.6 HA GLN 91 - HE21 GLN 59 far 0 73 0 - 9.4-11.8 Violated in 1 structures by 0.04 A. Peak 845 from n15no.peaks (4.22, 7.62, 111.94 ppm; 5.01 A): 2 out of 7 assignments used, quality = 0.94: HA GLU 60 + HE21 GLN 359 OK 83 100 100 83 1.3-4.0 868/1.7=51, ~2220=39...(5) HA2 GLY 57 + HE21 GLN 359 OK 65 97 75 89 2.4-5.9 ~399=54, 1.8/2127=39...(7) HA2 GLY 57 - HE21 GLN 59 far 0 97 0 - 6.3-7.2 HA ALA 117 - HE21 GLN 59 far 0 78 0 - 6.3-8.0 HA GLU 60 - HE21 GLN 59 far 0 100 0 - 6.5-8.3 HA LEU 118 - HE21 GLN 59 far 0 65 0 - 9.0-10.1 HA GLU 53 - HE21 GLN 359 far 0 93 0 - 9.2-11.6 Violated in 0 structures by 0.00 A. Peak 846 from n15no.peaks (4.10, 7.62, 111.94 ppm; 5.50 A increased from 5.07 A): 2 out of 8 assignments used, quality = 0.74: HD2 PRO 58 + HE21 GLN 59 OK 52 100 53 100 4.2-5.9 ~2169=68, 1.8/843=52...(17) HD2 PRO 58 + HE21 GLN 359 OK 45 100 50 90 3.3-7.2 1.8/843=35, 3.7/2127=33...(11) HA TYR 52 - HE21 GLN 359 far 0 100 0 - 5.9-8.7 HA ALA 63 - HE21 GLN 359 far 0 100 0 - 6.7-10.4 HA GLU 114 - HE21 GLN 59 far 0 98 0 - 8.9-10.3 HA TYR 52 - HE21 GLN 59 far 0 100 0 - 8.9-10.9 HA GLN 64 - HE21 GLN 359 far 0 73 0 - 9.1-11.8 HA ALA 63 - HE21 GLN 59 far 0 100 0 - 9.1-11.5 Violated in 1 structures by 0.00 A. Peak 847 from n15no.peaks (2.76, 7.62, 111.94 ppm; 5.50 A increased from 5.19 A): 1 out of 2 assignments used, quality = 0.20: QB TYR 52 + HE21 GLN 359 OK 20 83 83 30 4.6-6.2 2060/3350=11...(5) QB TYR 52 - HE21 GLN 59 far 0 83 0 - 5.8-7.7 Violated in 4 structures by 0.06 A. Peak 848 from n15no.peaks (2.08, 7.62, 111.94 ppm; 4.15 A increased from 3.91 A): 2 out of 10 assignments used, quality = 0.80: 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 46 99 48 98 3.9-5.6 ~2169=53, 4.0/165=47...(12) QB GLN 59 - HE21 GLN 359 poor 19 63 50 59 3.2-6.0 132/3.5=11, ~2223=9...(12) HB2 PRO 112 - HE21 GLN 59 far 0 90 0 - 6.3-8.5 HB3 PRO 58 - HE21 GLN 359 far 0 99 0 - 6.8-7.9 HB2 GLN 101 - HE21 GLN 59 far 0 71 0 - 7.4-9.5 HB2 PRO 112 - HE21 GLN 359 far 0 90 0 - 8.2-12.1 HG3 GLN 101 - HE21 GLN 59 far 0 60 0 - 9.2-10.8 QG PRO 126 - HE21 GLN 59 far 0 93 0 - 9.7-19.1 HG3 PRO 97 - HE21 GLN 59 far 0 87 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 849 from n15no.peaks (1.53, 7.62, 111.94 ppm; 4.41 A): 0 out of 4 assignments used, quality = 0.00: QB ALA 63 - HE21 GLN 359 far 16 93 18 - 4.2-7.1 HB2 LEU 96 - HE21 GLN 59 far 0 98 0 - 6.1-7.9 QB ALA 117 - HE21 GLN 59 far 0 95 0 - 6.7-7.9 QB ALA 63 - HE21 GLN 59 far 0 93 0 - 7.3-9.3 Violated in 17 structures by 1.25 A. Peak 850 from n15no.peaks (1.25, 7.62, 111.94 ppm; 3.70 A): 1 out of 5 assignments used, quality = 0.94: QB ALA 116 + HE21 GLN 59 OK 94 99 98 98 1.8-3.4 856/1.7=65, 2.1/844=54...(6) QG2 THR 56 - HE21 GLN 359 far 0 63 0 - 4.6-6.9 QB ALA 116 - HE21 GLN 359 far 0 99 0 - 7.3-9.5 QG2 THR 56 - HE21 GLN 59 far 0 63 0 - 7.7-9.7 HG3 GLN 91 - HE21 GLN 59 far 0 73 0 - 9.3-13.7 Violated in 1 structures by 0.02 A. Peak 851 from n15no.peaks (0.90, 7.62, 111.94 ppm; 4.94 A): 0 out of 8 assignments used, quality = 0.00: HB3 LEU 96 - HE21 GLN 59 far 0 87 0 - 5.6-7.2 QD1 ILE 100 - HE21 GLN 59 far 0 78 0 - 5.8-7.1 QG2 ILE 100 - HE21 GLN 59 far 0 100 0 - 6.2-9.1 QG1 VAL 88 - HE21 GLN 59 far 0 100 0 - 6.4-8.9 QG1 VAL 88 - HE21 GLN 359 far 0 100 0 - 8.0-10.4 QD2 LEU 118 - HE21 GLN 59 far 0 95 0 - 8.2-9.6 QD1 ILE 100 - HE21 GLN 359 far 0 78 0 - 9.7-10.9 HB3 LEU 96 - HE21 GLN 359 far 0 87 0 - 9.8-11.7 Violated in 18 structures by 0.53 A. Peak 852 from n15no.peaks (0.50, 7.62, 111.94 ppm; 5.50 A increased from 4.94 A): 2 out of 2 assignments used, quality = 0.75: QD1 LEU 62 + HE21 GLN 59 OK 66 90 78 94 4.1-5.7 2208/3.5=48, 2207/3.5=48...(6) QD1 LEU 62 + HE21 GLN 359 OK 28 90 35 88 4.5-7.9 ~8211=59, 2207/3.5=27...(8) Violated in 3 structures by 0.01 A. Peak 853 from n15no.peaks (0.28, 7.62, 111.94 ppm; 5.15 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 62 - HE21 GLN 59 far 0 99 0 - 5.6-8.1 QD2 LEU 62 - HE21 GLN 359 far 0 99 0 - 6.1-8.4 Violated in 20 structures by 1.42 A. Peak 854 from n15no.peaks (2.10, 6.91, 111.94 ppm; 4.68 A increased from 4.41 A): 3 out of 12 assignments used, quality = 0.99: QB GLN 59 + HE22 GLN 59 OK 93 93 100 100 3.6-4.6 3.9=100 HB3 PRO 58 + HE22 GLN 59 OK 80 81 100 100 3.3-4.5 1.8/2169=86, 4.0/167=57...(10) QB GLN 59 + HE22 GLN 359 OK 31 93 45 74 4.1-6.6 132/3.5=20, 2211/164=15...(11) HB2 GLU 60 - HE22 GLN 359 poor 13 57 23 - 4.1-5.2 HB3 PRO 58 - HE22 GLN 359 far 0 81 0 - 6.7-9.2 HB2 PRO 112 - HE22 GLN 59 far 0 100 0 - 6.7-8.5 HB2 LEU 118 - HE22 GLN 59 far 0 71 0 - 7.1-8.5 HB2 GLU 60 - HE22 GLN 59 far 0 57 0 - 7.8-9.3 HG3 PRO 97 - HE22 GLN 59 far 0 100 0 - 9.1-10.2 QB GLU 114 - HE22 GLN 59 far 0 87 0 - 9.3-9.9 HB2 PRO 112 - HE22 GLN 359 far 0 100 0 - 9.4-12.7 HG2 PRO 109 - HE22 GLN 59 far 0 97 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 855 from n15no.peaks (1.49, 6.91, 111.94 ppm; 4.63 A): 0 out of 2 assignments used, quality = 0.00: QB ALA 117 - HE22 GLN 59 far 0 63 0 - 7.1-8.3 HB3 LEU 118 - HE22 GLN 59 far 0 63 0 - 8.8-10.1 Violated in 20 structures by 2.90 A. Peak 856 from n15no.peaks (1.25, 6.91, 111.94 ppm; 4.05 A increased from 3.81 A): 1 out of 5 assignments used, quality = 0.98: QB ALA 116 + HE22 GLN 59 OK 98 99 100 99 2.2-4.0 850/1.7=84, 2205/3.5=52...(8) QG2 THR 56 - HE22 GLN 359 far 0 63 0 - 5.1-6.7 QG2 THR 56 - HE22 GLN 59 far 0 63 0 - 8.2-9.5 QB ALA 116 - HE22 GLN 359 far 0 99 0 - 8.4-9.7 HG3 GLN 91 - HE22 GLN 59 far 0 73 0 - 8.4-12.5 Violated in 3 structures by 0.00 A. Peak 857 from n15no.peaks (0.48, 6.91, 111.94 ppm; 5.50 A increased from 4.78 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 62 - HE22 GLN 59 poor 20 100 20 - 4.9-6.1 QD1 LEU 62 - HE22 GLN 359 far 2 100 3 - 5.5-8.4 Violated in 12 structures by 0.11 A. Peak 858 from n15no.peaks (3.97, 8.58, 122.04 ppm; 3.88 A): 1 out of 6 assignments used, quality = 0.97: HA GLN 59 + H GLU 60 OK 97 97 100 100 3.3-3.4 3.6=100 HA GLN 59 - H GLU 360 far 0 97 0 - 4.4-5.8 HA PHE 92 - H GLU 60 far 0 68 0 - 5.8-7.1 HA PRO 112 - H GLU 360 far 0 95 0 - 7.4-9.5 HA PHE 92 - H GLU 360 far 0 68 0 - 7.8-8.5 HA PRO 112 - H GLU 60 far 0 95 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 859 from n15no.peaks (3.82, 8.58, 122.04 ppm; 4.98 A): 1 out of 7 assignments used, quality = 0.62: HD3 PRO 58 + H GLU 60 OK 62 99 100 63 3.7-4.9 834/4.6=40, 1764/865=37 HD3 PRO 58 - H GLU 360 poor 14 99 50 28 2.6-5.5 2164/4.6=25, ~191=2 HA GLU 113 - H GLU 360 far 0 71 0 - 6.3-9.2 HD2 PRO 97 - H GLU 60 far 0 100 0 - 8.6-11.0 HD2 PRO 97 - H GLU 360 far 0 100 0 - 9.4-11.5 HA GLU 54 - H GLU 60 far 0 99 0 - 9.7-10.5 HA GLU 54 - H GLU 360 far 0 99 0 - 9.8-12.7 Violated in 0 structures by 0.00 A. Peak 860 from n15no.peaks (2.38, 8.58, 122.04 ppm; 3.52 A): 0 out of 6 assignments used, quality = 0.00: HG3 GLU 60 - H GLU 60 far 0 63 0 - 3.7-4.6 HG2 GLU 60 - H GLU 60 far 0 73 0 - 3.8-4.4 HB2 PRO 58 - H GLU 360 far 0 97 0 - 4.1-6.4 HB2 PRO 58 - H GLU 60 far 0 97 0 - 4.4-4.7 HG2 GLU 60 - H GLU 360 far 0 73 0 - 7.6-9.6 HG3 GLU 60 - H GLU 360 far 0 63 0 - 7.9-9.5 Violated in 9 structures by 0.04 A. Peak 861 from n15no.peaks (2.12, 8.58, 122.04 ppm; 3.31 A increased from 2.94 A): 3 out of 7 assignments used, quality = 1.00: HB2 GLU 60 + H GLU 60 OK 98 98 100 100 2.2-3.3 2250=87, 1.8/862=76...(14) QB GLN 59 + H GLU 60 OK 70 99 85 83 2.9-3.4 2212=57, 837/4.6=24...(8) QB GLN 59 + H GLU 360 OK 38 99 53 74 1.9-4.3 2.5/2220=37, 2212=26...(9) HB2 PRO 112 - H GLU 360 far 0 85 0 - 6.3-8.8 HB2 GLU 60 - H GLU 360 far 0 98 0 - 6.9-8.5 HB2 PRO 112 - H GLU 60 far 0 85 0 - 8.3-9.6 HB3 GLN 64 - H GLU 60 far 0 73 0 - 9.1-9.9 Violated in 0 structures by 0.00 A. Peak 862 from n15no.peaks (1.99, 8.58, 122.04 ppm; 3.12 A): 1 out of 5 assignments used, quality = 0.95: HB3 GLU 60 + H GLU 60 OK 95 97 100 98 2.1-2.8 2251=71, 1.8/2250=59...(14) HB3 GLU 60 - H GLU 360 far 0 97 0 - 6.7-7.4 HB2 GLU 113 - H GLU 360 far 0 76 0 - 8.3-12.2 QB ARG 123 - H GLU 360 far 0 83 0 - 8.7-12.4 HB2 GLU 53 - H GLU 60 far 0 83 0 - 9.5-11.4 Violated in 0 structures by 0.00 A. Peak 863 from n15no.peaks (1.56, 8.58, 122.04 ppm; 4.44 A): 0 out of 4 assignments used, quality = 0.00: QB ALA 63 - H GLU 60 far 0 99 0 - 5.2-5.8 QB ALA 63 - H GLU 360 far 0 99 0 - 6.7-8.7 HB2 LEU 96 - H GLU 60 far 0 96 0 - 8.6-10.6 HB2 LEU 96 - H GLU 360 far 0 96 0 - 8.7-10.2 Violated in 20 structures by 1.01 A. Peak 864 from n15no.peaks (1.43, 8.58, 122.04 ppm; 4.66 A): 0 out of 4 assignments used, quality = 0.00: QB ALA 115 - H GLU 360 far 0 63 0 - 7.1-8.2 QB ALA 55 - H GLU 60 far 0 100 0 - 8.1-8.8 QB ALA 115 - H GLU 60 far 0 63 0 - 8.7-9.3 QB ALA 55 - H GLU 360 far 0 100 0 - 9.1-11.3 Violated in 20 structures by 2.17 A. Peak 865 from n15no.peaks (1.28, 8.58, 122.04 ppm; 5.36 A increased from 4.51 A): 1 out of 3 assignments used, quality = 1.00: QG2 THR 56 + H GLU 60 OK 100 100 100 100 4.6-5.3 1776=99, 1767/862=94...(6) HG3 GLN 91 - H GLU 60 far 0 100 0 - 7.5-11.7 QG2 THR 56 - H GLU 360 far 0 100 0 - 8.0-9.5 Violated in 0 structures by 0.00 A. Peak 866 from n15no.peaks (3.80, 6.91, 111.94 ppm; 5.50 A increased from 4.67 A): 2 out of 10 assignments used, quality = 0.85: HD3 PRO 58 + HE22 GLN 59 OK 75 95 80 100 4.7-5.7 3.0/2169=87, 2.3/2165=57...(11) HD3 PRO 58 + HE22 GLN 359 OK 37 95 43 93 4.2-6.6 4.8/399=59, 843/1.7=30...(9) HA3 GLY 94 - HE22 GLN 59 far 0 93 0 - 7.3-8.9 HD2 PRO 97 - HE22 GLN 59 far 0 90 0 - 7.3-8.9 HA GLU 113 - HE22 GLN 59 far 0 100 0 - 7.6-8.8 HA GLU 54 - HE22 GLN 359 far 0 60 0 - 8.1-11.5 HA LEU 62 - HE22 GLN 359 far 0 81 0 - 8.3-11.6 HA LEU 62 - HE22 GLN 59 far 0 81 0 - 8.4-9.1 HA VAL 104 - HE22 GLN 59 far 0 100 0 - 9.3-10.5 HD3 PRO 112 - HE22 GLN 59 far 0 100 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 867 from n15no.peaks (3.96, 6.91, 111.94 ppm; 4.88 A increased from 4.59 A): 1 out of 7 assignments used, quality = 0.99: HA GLN 59 + HE22 GLN 59 OK 99 100 100 99 4.0-4.7 2.9/167=74, 5.5=69...(6) HA GLN 59 - HE22 GLN 359 far 0 100 0 - 6.0-8.3 HA PRO 112 - HE22 GLN 59 far 0 83 0 - 6.6-7.7 HA ALA 115 - HE22 GLN 59 far 0 76 0 - 7.2-8.2 HA LEU 89 - HE22 GLN 59 far 0 73 0 - 8.0-9.5 HA GLN 91 - HE22 GLN 59 far 0 97 0 - 9.4-10.6 QA GLY 121 - HE22 GLN 59 far 0 89 0 - 9.5-10.2 Violated in 0 structures by 0.00 A. Peak 868 from n15no.peaks (4.24, 6.91, 111.94 ppm; 5.15 A increased from 4.84 A): 1 out of 5 assignments used, quality = 0.68: HA GLU 60 + HE22 GLN 359 OK 68 90 100 75 1.7-4.9 ~2220=41, 845/1.7=31...(5) HA THR 56 - HE22 GLN 359 far 0 93 0 - 5.3-7.3 HA ALA 117 - HE22 GLN 59 far 0 100 0 - 7.0-8.5 HA GLU 60 - HE22 GLN 59 far 0 90 0 - 7.9-8.7 HA GLU 53 - HE22 GLN 359 far 0 99 0 - 9.6-12.1 Violated in 1 structures by 0.00 A. Peak 869 from n15no.peaks (7.04, 7.79, 121.29 ppm; 5.09 A): 2 out of 4 assignments used, quality = 0.97: QD PHE 50 + H ALA 61 OK 96 96 100 100 2.6-3.1 1666/2.9=90, 276/891=66...(10) QE PHE 92 + H ALA 361 OK 43 95 55 82 4.8-5.5 ~8145=65, 187/177=23...(6) QE PHE 92 - H ALA 61 far 0 95 0 - 6.1-7.0 HD2 HIS 51 - H ALA 61 far 0 100 0 - 9.6-11.8 Violated in 0 structures by 0.00 A. Peak 870 from n15no.peaks (6.84, 7.79, 121.29 ppm; 4.86 A): 0 out of 3 assignments used, quality = 0.00: HE22 GLN 64 - H ALA 61 far 0 71 0 - 5.3-7.0 QD TYR 52 - H ALA 61 far 0 60 0 - 5.9-7.2 QD TYR 52 - H ALA 361 far 0 60 0 - 8.4-10.8 Violated in 20 structures by 0.76 A. Peak 871 from n15no.peaks (6.54, 7.79, 121.29 ppm; 4.72 A): 0 out of 2 assignments used, quality = 0.00: QE TYR 52 - H ALA 61 far 0 100 0 - 7.5-9.0 QE TYR 52 - H ALA 361 far 0 100 0 - 8.2-10.8 Violated in 20 structures by 2.92 A. Peak 872 from n15no.peaks (4.62, 7.79, 121.29 ppm; 5.20 A increased from 4.38 A): 1 out of 2 assignments used, quality = 0.64: HA PRO 58 + H ALA 61 OK 64 95 100 68 4.3-5.1 3.6/162=68 HA PRO 58 - H ALA 361 far 0 95 0 - 8.2-10.5 Violated in 1 structures by 0.00 A. Peak 873 from n15no.peaks (4.31, 7.79, 121.29 ppm; 3.37 A): 1 out of 2 assignments used, quality = 0.99: HA ALA 61 + H ALA 61 OK 99 99 100 100 2.8-2.9 3.0=100 HB THR 56 - H ALA 61 far 0 85 0 - 7.5-8.4 Violated in 0 structures by 0.00 A. Peak 874 from n15no.peaks (4.28, 8.12, 116.72 ppm; 3.97 A): 0 out of 3 assignments used, quality = 0.00: HA THR 56 - H LEU 62 far 0 60 0 - 9.3-11.0 HB THR 56 - H LEU 62 far 0 99 0 - 9.8-10.9 HB2 SER 111 - H LEU 362 far 0 65 0 - 10.0-11.9 Violated in 20 structures by 4.78 A. Peak 875 from n15no.peaks (4.62, 8.12, 116.72 ppm; 4.82 A): 0 out of 2 assignments used, quality = 0.00: HA PRO 58 - H LEU 62 far 0 95 0 - 6.0-6.6 HA PRO 58 - H LEU 362 far 0 95 0 - 9.3-11.5 Violated in 20 structures by 1.50 A. Peak 876 from n15no.peaks (4.10, 8.12, 116.72 ppm; 4.23 A): 0 out of 7 assignments used, quality = 0.00: HA ALA 63 - H LEU 62 far 0 100 0 - 5.4-5.5 HD2 PRO 58 - H LEU 362 far 0 96 0 - 6.4-11.2 HA GLN 64 - H LEU 62 far 0 89 0 - 7.2-7.5 HA ALA 63 - H LEU 362 far 0 100 0 - 7.5-9.3 HD2 PRO 58 - H LEU 62 far 0 96 0 - 7.6-9.0 HA TYR 52 - H LEU 62 far 0 100 0 - 8.7-9.6 HA GLU 85 - H LEU 62 far 0 57 0 - 9.2-10.1 Violated in 20 structures by 0.81 A. Peak 877 from n15no.peaks (3.97, 8.12, 116.72 ppm; 3.62 A): 2 out of 7 assignments used, quality = 0.97: HA GLN 59 + H LEU 62 OK 96 97 100 99 2.7-3.1 2215=69, 2198/883=48...(16) HA PHE 92 + H LEU 62 OK 37 68 65 83 2.8-4.0 3.7/186=35, 2394/2399=29...(11) HA PRO 112 - H LEU 62 far 0 95 0 - 6.7-7.8 HA GLN 59 - H LEU 362 far 0 97 0 - 6.8-7.7 HA GLN 91 - H LEU 62 far 0 100 0 - 7.2-7.8 HA PRO 112 - H LEU 362 far 0 95 0 - 8.5-9.4 HA PHE 92 - H LEU 362 far 0 68 0 - 9.8-10.2 Violated in 0 structures by 0.00 A. Peak 878 from n15no.peaks (3.79, 8.12, 116.72 ppm; 3.45 A): 1 out of 9 assignments used, quality = 0.93: HA LEU 62 + H LEU 62 OK 93 93 100 100 2.6-2.7 2.9=100 HA GLU 113 - H LEU 362 far 0 100 0 - 6.0-7.5 HD3 PRO 58 - H LEU 362 far 0 83 0 - 6.5-9.5 HD3 PRO 58 - H LEU 62 far 0 83 0 - 7.6-8.7 HA3 GLY 94 - H LEU 62 far 0 99 0 - 7.7-9.7 HD3 PRO 112 - H LEU 62 far 0 97 0 - 8.0-9.4 HA ARG 66 - H LEU 62 far 0 100 0 - 8.2-9.1 HA LEU 62 - H LEU 362 far 0 93 0 - 9.2-10.2 HA GLU 113 - H LEU 62 far 0 100 0 - 9.4-10.5 Violated in 0 structures by 0.00 A. Peak 879 from n15no.peaks (2.72, 8.12, 116.72 ppm; 5.35 A): 1 out of 2 assignments used, quality = 0.91: HG2 GLN 64 + H LEU 62 OK 91 100 98 94 4.8-5.4 2329/3.6=75, 895/176=74 HB3 ASP 120 - H LEU 362 far 0 100 0 - 8.2-11.2 Violated in 1 structures by 0.01 A. Peak 880 from n15no.peaks (2.46, 8.12, 116.72 ppm; 5.50 A increased from 4.45 A): 1 out of 5 assignments used, quality = 0.97: HG3 GLN 59 + H LEU 362 OK 97 99 100 98 4.3-5.5 8211/4.7=70, 896/4.6=65...(8) HG3 GLN 64 - H LEU 62 far 11 71 15 - 5.3-6.3 HG3 GLN 59 - H LEU 62 far 2 99 3 - 5.5-6.3 HG2 GLU 113 - H LEU 362 far 0 99 0 - 6.9-9.1 QB GLU 90 - H LEU 62 far 0 93 0 - 8.7-9.5 Violated in 0 structures by 0.00 A. Peak 881 from n15no.peaks (2.12, 8.12, 116.72 ppm; 4.27 A increased from 4.02 A): 2 out of 9 assignments used, quality = 0.98: QB GLN 59 + H LEU 62 OK 97 99 100 97 3.6-4.1 2.5/2215=72, 4.0/175=42...(11) QB GLN 59 + H LEU 362 OK 34 99 40 85 3.7-4.8 2.5/880=44, 2214=30...(11) HB2 GLU 60 - H LEU 62 far 0 98 0 - 5.1-5.6 HB2 PRO 112 - H LEU 62 far 0 85 0 - 6.0-7.1 HB2 PRO 112 - H LEU 362 far 0 85 0 - 6.3-7.5 HB3 GLN 64 - H LEU 62 far 0 73 0 - 7.2-7.8 QB GLU 67 - H LEU 62 far 0 100 0 - 8.7-10.3 HB2 GLU 60 - H LEU 362 far 0 98 0 - 8.8-10.7 QG GLU 90 - H LEU 62 far 0 76 0 - 9.6-10.9 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 6 assignments used, quality = 0.98: QB ALA 61 + H LEU 62 OK 98 100 100 99 2.3-2.8 1670=86, 2.9/177=49...(13) HB3 PRO 112 - H LEU 62 far 0 97 0 - 5.6-6.5 HB3 GLU 113 - H LEU 362 far 0 81 0 - 6.3-9.2 HG LEU 96 - H LEU 62 far 0 76 0 - 7.1-11.8 HB3 PRO 112 - H LEU 362 far 0 97 0 - 7.9-8.9 QB ALA 61 - H LEU 362 far 0 100 0 - 9.5-9.9 Violated in 0 structures by 0.00 A. Peak 883 from n15no.peaks (1.76, 8.12, 116.72 ppm; 3.17 A): 1 out of 5 assignments used, quality = 0.96: HB2 LEU 62 + H LEU 62 OK 96 99 100 97 2.1-2.3 1.8/885=60, 4.0=49...(12) HB2 LEU 62 - H LEU 362 far 0 99 0 - 6.5-7.8 QB ARG 48 - H LEU 62 far 0 76 0 - 7.9-9.6 QB LEU 84 - H LEU 62 far 0 100 0 - 9.7-11.2 HG LEU 89 - H LEU 62 far 0 63 0 - 9.7-11.1 Violated in 0 structures by 0.00 A. Peak 884 from n15no.peaks (1.39, 8.12, 116.72 ppm; 3.15 A): 0 out of 5 assignments used, quality = 0.00: HG LEU 62 - H LEU 62 far 10 100 10 - 3.1-4.7 HG LEU 62 - H LEU 362 far 0 100 0 - 5.8-8.3 QB ALA 115 - H LEU 62 far 0 95 0 - 6.7-7.9 HB3 LEU 93 - H LEU 62 far 0 76 0 - 8.7-10.5 QB ALA 115 - H LEU 362 far 0 95 0 - 8.7-9.4 Violated in 17 structures by 1.02 A. Peak 885 from n15no.peaks (1.33, 8.12, 116.72 ppm; 3.49 A increased from 3.28 A): 1 out of 4 assignments used, quality = 0.90: HB3 LEU 62 + H LEU 62 OK 90 90 100 99 2.7-3.4 1.8/883=80, 4.0=65...(12) HB3 LEU 65 - H LEU 62 far 0 85 0 - 4.3-5.9 HB3 LEU 62 - H LEU 362 far 0 90 0 - 7.5-8.7 HB3 LEU 89 - H LEU 62 far 0 100 0 - 8.3-9.8 Violated in 0 structures by 0.00 A. Peak 886 from n15no.peaks (0.91, 8.12, 116.72 ppm; 4.76 A): 1 out of 4 assignments used, quality = 0.98: QG1 VAL 88 + H LEU 62 OK 98 98 100 100 3.9-4.5 2262/4.4=69, 2270/4.4=59...(10) QG1 VAL 88 - H LEU 362 far 0 98 0 - 7.4-8.7 QD1 LEU 93 - H LEU 62 far 0 85 0 - 8.9-10.0 HB3 LEU 96 - H LEU 62 far 0 100 0 - 9.4-12.1 Violated in 0 structures by 0.00 A. Peak 887 from n15no.peaks (0.76, 8.12, 116.72 ppm; 4.60 A): 1 out of 5 assignments used, quality = 0.96: QD1 LEU 65 + H LEU 62 OK 96 96 100 100 2.3-3.4 2399=86, 2368/2.9=74...(17) QD2 LEU 89 - H LEU 62 far 0 63 0 - 7.2-8.8 QD1 LEU 65 - H LEU 362 far 0 96 0 - 9.3-10.0 QD2 LEU 89 - H LEU 362 far 0 63 0 - 9.8-11.3 QD1 LEU 87 - H LEU 62 far 0 68 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 888 from n15no.peaks (0.29, 8.12, 116.72 ppm; 4.43 A increased from 3.73 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 62 + H LEU 62 OK 100 100 100 100 3.1-4.3 4.4=100 QD2 LEU 62 - H LEU 362 far 0 100 0 - 5.0-6.3 Violated in 0 structures by 0.00 A. Peak 889 from n15no.peaks (0.49, 8.12, 116.72 ppm; 4.08 A increased from 3.84 A): 2 out of 2 assignments used, quality = 0.97: QD1 LEU 62 + H LEU 62 OK 96 98 98 100 3.6-4.1 4.4=81, 3.1/883=74...(17) QD1 LEU 62 + H LEU 362 OK 43 98 50 87 3.6-5.0 151/3.6=26, 2304=26...(14) Violated in 0 structures by 0.00 A. Peak 890 from n15no.peaks (2.38, 7.79, 121.29 ppm; 4.81 A increased from 4.05 A): 2 out of 8 assignments used, quality = 0.79: HG2 GLU 60 + H ALA 61 OK 69 73 95 100 3.1-4.9 3.0/891=88, 135/3.6=58...(8) HG3 GLU 60 + H ALA 61 OK 31 63 50 99 4.1-5.2 3.0/891=88, 5.1/172=58...(6) HB2 PRO 58 - H ALA 61 far 0 97 0 - 5.1-6.2 HB2 PRO 58 - H ALA 361 far 0 97 0 - 6.4-9.2 HG2 GLU 60 - H ALA 361 far 0 73 0 - 9.3-11.3 HG2 GLN 101 - H ALA 61 far 0 99 0 - 9.6-11.3 HG3 GLU 60 - H ALA 361 far 0 63 0 - 9.8-11.3 HG2 GLU 67 - H ALA 61 far 0 99 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 891 from n15no.peaks (2.12, 7.79, 121.29 ppm; 3.44 A): 1 out of 8 assignments used, quality = 0.96: HB2 GLU 60 + H ALA 61 OK 96 100 100 96 2.8-3.1 2249=53, 2250/172=47...(9) QB GLN 59 - H ALA 361 far 0 95 0 - 3.8-5.0 QB GLN 59 - H ALA 61 far 0 95 0 - 4.2-4.6 HB2 PRO 112 - H ALA 361 far 0 71 0 - 6.9-8.4 HB3 GLN 64 - H ALA 61 far 0 87 0 - 7.2-7.8 HB2 PRO 112 - H ALA 61 far 0 71 0 - 8.2-9.2 HB2 GLU 60 - H ALA 361 far 0 100 0 - 8.8-10.8 QB GLU 67 - H ALA 61 far 0 100 0 - 9.6-11.2 Violated in 0 structures by 0.00 A. Peak 892 from n15no.peaks (1.90, 7.79, 121.29 ppm; 2.95 A): 1 out of 8 assignments used, quality = 1.00: QB ALA 61 + H ALA 61 OK 100 100 100 100 2.0-2.3 2.9=100 HB3 GLU 113 - H ALA 361 far 0 81 0 - 6.4-9.8 HG LEU 96 - H ALA 61 far 0 76 0 - 6.6-11.5 HB3 PRO 112 - H ALA 61 far 0 97 0 - 7.9-9.1 HG LEU 96 - H ALA 361 far 0 76 0 - 8.4-10.9 HB3 PRO 112 - H ALA 361 far 0 97 0 - 8.5-9.8 QB ARG 46 - H ALA 61 far 0 65 0 - 9.3-11.0 QB ALA 61 - H ALA 361 far 0 100 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 893 from n15no.peaks (1.43, 7.79, 121.29 ppm; 3.96 A): 0 out of 3 assignments used, quality = 0.00: QB ALA 115 - H ALA 361 far 0 63 0 - 8.2-8.8 QB ALA 115 - H ALA 61 far 0 63 0 - 8.3-9.1 QB ALA 55 - H ALA 61 far 0 100 0 - 9.3-10.6 Violated in 20 structures by 3.55 A. Peak 894 from n15no.peaks (1.30, 7.79, 121.29 ppm; 3.85 A): 0 out of 4 assignments used, quality = 0.00: QG2 THR 56 - H ALA 61 far 0 95 0 - 4.7-5.6 HB3 LEU 62 - H ALA 61 far 0 87 0 - 5.1-5.8 HG3 GLN 91 - H ALA 61 far 0 89 0 - 5.3-9.0 HB3 LEU 62 - H ALA 361 far 0 87 0 - 8.0-9.5 Violated in 20 structures by 0.79 A. Peak 895 from n15no.peaks (2.72, 7.73, 121.10 ppm; 4.90 A): 1 out of 2 assignments used, quality = 0.99: HG2 GLN 64 + H ALA 63 OK 99 100 100 99 3.8-4.5 907/180=86, 2326/900=83...(4) HB3 ASP 120 - H ALA 363 far 0 100 0 - 7.8-11.2 Violated in 0 structures by 0.00 A. Peak 896 from n15no.peaks (2.45, 7.73, 121.10 ppm; 4.49 A): 1 out of 3 assignments used, quality = 0.42: HG3 GLN 59 + H ALA 363 OK 42 100 50 83 2.1-5.7 8211/4.6=50, 880/176=44...(5) HG2 GLU 113 - H ALA 363 far 9 92 10 - 4.3-6.5 HG3 GLN 59 - H ALA 63 far 0 100 0 - 6.2-7.5 Violated in 5 structures by 0.28 A. Peak 897 from n15no.peaks (2.12, 7.73, 121.10 ppm; 4.57 A increased from 4.06 A): 3 out of 11 assignments used, quality = 0.93: HB2 PRO 112 + H ALA 363 OK 70 85 100 82 4.0-4.6 8264/4.6=51, 8265/4.6=49...(5) QB GLN 59 + H ALA 63 OK 61 99 73 85 4.3-4.8 881/176=50, 2.5/2216=49...(7) QB GLN 59 + H ALA 363 OK 43 99 50 86 3.4-5.3 2.5/896=71, 2214/176=26...(7) HB2 GLU 60 - H ALA 63 far 0 98 0 - 5.5-6.2 HB3 GLN 64 - H ALA 63 far 0 73 0 - 5.7-6.4 HB2 PRO 112 - H ALA 63 far 0 85 0 - 6.5-7.4 QB GLU 67 - H ALA 63 far 0 100 0 - 6.8-8.7 QB GLU 114 - H ALA 363 far 0 100 0 - 8.9-9.3 QB GLU 85 - H ALA 363 far 0 99 0 - 9.1-11.8 HB2 GLU 60 - H ALA 363 far 0 98 0 - 9.4-11.8 QB GLU 85 - H ALA 63 far 0 99 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 899 from n15no.peaks (1.76, 7.73, 121.10 ppm; 3.45 A): 1 out of 4 assignments used, quality = 0.86: HB2 LEU 62 + H ALA 63 OK 86 99 90 97 2.8-3.6 1878=57, 883/176=55...(8) HB2 LEU 62 - H ALA 363 far 0 99 0 - 5.8-6.6 QB LEU 84 - H ALA 63 far 0 100 0 - 8.8-10.4 QB ARG 48 - H ALA 63 far 0 76 0 - 9.6-11.3 Violated in 5 structures by 0.03 A. Peak 900 from n15no.peaks (1.56, 7.73, 121.10 ppm; 2.72 A): 1 out of 4 assignments used, quality = 0.87: QB ALA 63 + H ALA 63 OK 87 95 100 92 2.0-2.3 2.9=80, 911/180=34...(6) QG ARG 66 - H ALA 63 far 0 60 0 - 4.8-7.7 QB ALA 63 - H ALA 363 far 0 95 0 - 6.4-7.1 QG ARG 66 - H ALA 363 far 0 60 0 - 8.7-12.2 Violated in 0 structures by 0.00 A. Peak 901 from n15no.peaks (1.32, 7.73, 121.10 ppm; 4.46 A increased from 3.57 A): 1 out of 5 assignments used, quality = 0.98: HB3 LEU 62 + H ALA 63 OK 98 98 100 100 4.0-4.3 1.8/899=97, 4.6=90...(9) HB3 LEU 65 - H ALA 63 poor 19 68 28 - 4.2-6.1 HB3 LEU 62 - H ALA 363 far 0 98 0 - 6.0-6.7 HB3 LEU 89 - H ALA 363 far 0 97 0 - 8.7-11.3 HB3 LEU 89 - H ALA 63 far 0 97 0 - 9.3-10.6 Violated in 0 structures by 0.00 A. Peak 902 from n15no.peaks (1.32, 7.68, 121.10 ppm; 4.70 A): 0 out of 0 assignments used, quality = 0.00: Peak 904 from n15no.peaks (0.29, 7.73, 121.10 ppm; 4.45 A): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 62 + H ALA 63 OK 99 99 100 100 1.8-3.6 3.1/899=78, 779/3.6=72...(14) QD2 LEU 62 + H ALA 363 OK 29 99 35 84 3.4-5.0 8207/8205=39, 2.1/905=36...(8) Violated in 0 structures by 0.00 A. Peak 905 from n15no.peaks (0.49, 7.73, 121.10 ppm; 4.44 A): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 62 + H ALA 63 OK 98 98 100 100 3.4-4.2 3.1/899=78, 4.4/176=62...(10) QD1 LEU 62 + H ALA 363 OK 94 98 100 96 2.8-3.3 8311=47, 8300/8205=38...(12) Violated in 0 structures by 0.00 A. Peak 906 from n15no.peaks (0.74, 7.73, 121.10 ppm; 4.95 A): 1 out of 6 assignments used, quality = 0.90: QD1 LEU 65 + H ALA 63 OK 90 90 100 99 3.8-4.8 2368/3.6=69, 2399/176=62...(7) QD2 LEU 89 - H ALA 363 far 0 100 0 - 7.8-9.0 QD1 LEU 65 - H ALA 363 far 0 90 0 - 8.2-8.8 QD2 LEU 89 - H ALA 63 far 0 100 0 - 8.8-10.0 QD1 LEU 84 - H ALA 63 far 0 100 0 - 9.8-10.6 QD1 LEU 87 - H ALA 63 far 0 100 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 907 from n15no.peaks (2.72, 8.13, 118.48 ppm; 3.45 A): 1 out of 2 assignments used, quality = 1.00: HG2 GLN 64 + H GLN 64 OK 100 100 100 100 1.9-2.4 2339=99, 1.8/2351=68...(14) HB3 ASP 120 - H GLN 364 far 0 100 0 - 7.0-11.1 Violated in 0 structures by 0.00 A. Peak 908 from n15no.peaks (2.48, 8.13, 118.48 ppm; 3.51 A): 1 out of 6 assignments used, quality = 1.00: HG3 GLN 64 + H GLN 64 OK 100 100 100 100 1.6-2.0 2351=92, 1.8/907=74...(11) HG2 GLU 113 - H GLN 364 poor 11 96 28 43 2.7-5.3 3841/1697=32...(4) HG3 GLN 59 - H GLN 364 far 0 63 0 - 4.6-7.3 HG2 GLN 59 - H GLN 364 far 0 71 0 - 6.0-8.8 HG2 GLN 59 - H GLN 64 far 0 71 0 - 8.1-10.2 HG3 GLN 59 - H GLN 64 far 0 63 0 - 8.7-10.1 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 6 assignments used, quality = 1.00: HB2 GLN 64 + H GLN 64 OK 100 100 100 100 2.7-3.4 3.6=84, 1.8/2347=65...(11) HG3 GLU 114 - H GLN 364 far 0 90 0 - 7.2-9.7 HG2 PRO 58 - H GLN 364 far 0 71 0 - 8.0-11.4 HB VAL 119 - H GLN 364 far 0 90 0 - 8.3-13.9 HG3 GLU 85 - H GLN 364 far 0 65 0 - 8.7-13.2 HB2 LEU 89 - H GLN 364 far 0 83 0 - 8.8-11.3 Violated in 1 structures by 0.00 A. Peak 910 from n15no.peaks (2.14, 8.13, 118.48 ppm; 3.63 A increased from 3.23 A): 1 out of 9 assignments used, quality = 1.00: HB3 GLN 64 + H GLN 64 OK 100 100 100 100 3.3-3.5 3.6=100 QB GLU 67 - H GLN 64 far 0 92 0 - 4.9-6.8 HB2 GLU 60 - H GLN 64 far 0 97 0 - 5.5-7.1 QB GLN 59 - H GLN 364 far 0 65 0 - 5.6-7.2 HB2 LEU 68 - H GLN 64 far 0 68 0 - 5.9-8.1 QB GLN 59 - H GLN 64 far 0 65 0 - 6.6-7.1 QB GLU 114 - H GLN 364 far 0 76 0 - 7.6-8.3 QB GLU 85 - H GLN 364 far 0 93 0 - 9.3-12.2 HB2 LEU 118 - H GLN 364 far 0 90 0 - 9.7-13.0 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 2.1-2.5 1697=98, 900/180=49...(5) QB ALA 63 - H GLN 364 far 0 99 0 - 8.6-9.3 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 2 assignments used, quality = 0.96: HG2 GLN 64 + HE21 GLN 64 OK 96 100 100 97 2.1-2.7 3.5=89, 2339/188=31...(6) HB3 ASP 120 - HE21 GLN 364 far 5 97 5 - 3.1-7.5 Violated in 0 structures by 0.00 A. Peak 913 from n15no.peaks (2.47, 7.65, 110.83 ppm; 3.65 A): 1 out of 4 assignments used, quality = 0.97: HG3 GLN 64 + HE21 GLN 64 OK 97 97 100 100 2.3-2.9 3.5=100 HG3 GLN 59 - HE21 GLN 364 far 0 78 0 - 4.9-6.6 HG2 GLU 113 - HE21 GLN 364 far 0 99 0 - 5.2-8.8 HG3 GLN 59 - HE21 GLN 64 far 0 78 0 - 9.8-11.2 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 5 assignments used, quality = 0.85: HG3 GLU 60 + HE21 GLN 64 OK 85 93 93 98 2.2-4.1 2238=72, 1.8/2242=69...(6) HG2 GLU 67 - HE21 GLN 64 far 0 99 0 - 7.3-8.1 HG2 GLU 114 - HE21 GLN 364 far 0 78 0 - 7.7-10.3 HB2 PRO 58 - HE21 GLN 364 far 0 71 0 - 7.8-11.0 HB2 PRO 58 - HE21 GLN 64 far 0 71 0 - 9.4-10.7 Violated in 1 structures by 0.02 A. Peak 915 from n15no.peaks (2.14, 7.65, 110.83 ppm; 4.56 A increased from 4.05 A): 2 out of 9 assignments used, quality = 1.00: HB3 GLN 64 + HE21 GLN 64 OK 100 100 100 100 4.3-4.4 4.6=98, 2335/3.5=84...(7) HB2 GLU 60 + HE21 GLN 64 OK 53 97 55 99 2.7-4.9 3.0/914=76, 138/2242=73...(7) QB GLN 59 - HE21 GLN 364 far 0 65 0 - 6.4-7.4 HB2 LEU 68 - HE21 GLN 64 far 0 68 0 - 6.5-10.0 QB GLU 114 - HE21 GLN 364 far 0 76 0 - 6.6-8.0 QB GLN 59 - HE21 GLN 64 far 0 65 0 - 6.9-8.0 HB2 LEU 118 - HE21 GLN 364 far 0 90 0 - 7.4-10.5 QB GLU 67 - HE21 GLN 64 far 0 92 0 - 7.5-9.0 QG GLU 53 - HE21 GLN 64 far 0 90 0 - 8.7-10.4 Violated in 0 structures by 0.00 A. Peak 916 from n15no.peaks (2.01, 7.65, 110.83 ppm; 5.33 A increased from 4.27 A): 1 out of 3 assignments used, quality = 0.92: HB3 GLU 60 + HE21 GLN 64 OK 92 100 93 100 4.2-5.7 3.0/914=91, 3.0/2242=89...(5) HB2 GLU 113 - HE21 GLN 364 lone 0 97 38 1 4.2-8.2 HB2 PRO 109 - HE21 GLN 364 far 0 90 0 - 8.4-9.6 Violated in 2 structures by 0.02 A. Peak 917 from n15no.peaks (1.55, 7.65, 110.83 ppm; 4.77 A): 2 out of 2 assignments used, quality = 0.96: QB ALA 63 + HE21 GLN 64 OK 92 100 100 92 3.9-4.4 2321/3.5=73, 1697/188=69 QB ALA 117 + HE21 GLN 364 OK 48 65 90 81 3.5-4.6 926/1.7=78, 4.6/1658=10 Violated in 0 structures by 0.00 A. Peak 918 from n15no.peaks (1.44, 7.65, 110.83 ppm; 5.02 A): 0 out of 2 assignments used, quality = 0.00: HB3 LEU 118 - HE21 GLN 364 far 0 68 0 - 8.6-11.2 QB ALA 55 - HE21 GLN 64 far 0 99 0 - 8.8-10.8 Violated in 20 structures by 3.37 A. Peak 919 from n15no.peaks (1.28, 7.65, 110.83 ppm; 4.51 A): 0 out of 2 assignments used, quality = 0.00: QG2 THR 56 - HE21 GLN 64 far 0 100 0 - 4.8-5.9 HG3 GLN 91 - HE21 GLN 64 far 0 100 0 - 7.4-11.4 Violated in 20 structures by 1.17 A. Peak 920 from n15no.peaks (1.02, 7.65, 110.83 ppm; 5.50 A increased from 5.08 A): 1 out of 1 assignment used, quality = 0.72: QD1 LEU 68 + HE21 GLN 64 OK 72 73 100 98 4.9-5.5 929/1.7=81, 2497/3.5=56...(5) Violated in 2 structures by 0.00 A. Peak 921 from n15no.peaks (2.73, 6.87, 110.81 ppm; 3.68 A): 1 out of 2 assignments used, quality = 1.00: HG2 GLN 64 + HE22 GLN 64 OK 100 100 100 100 3.4-3.7 3.5=100 HB3 ASP 120 - HE22 GLN 364 far 17 97 18 - 2.7-7.2 Violated in 1 structures by 0.00 A. Peak 922 from n15no.peaks (2.47, 6.87, 110.81 ppm; 3.87 A): 1 out of 3 assignments used, quality = 0.94: HG3 GLN 64 + HE22 GLN 64 OK 94 97 98 100 3.5-3.8 3.5=100 HG2 GLU 113 - HE22 GLN 364 far 0 99 0 - 6.1-9.7 HG3 GLN 59 - HE22 GLN 364 far 0 78 0 - 6.5-8.1 Violated in 1 structures by 0.01 A. Peak 923 from n15no.peaks (2.38, 6.87, 110.81 ppm; 4.56 A increased from 3.84 A): 1 out of 4 assignments used, quality = 0.72: HG3 GLU 60 + HE22 GLN 64 OK 72 81 90 99 3.2-4.8 914/1.7=91, ~2242=66...(5) HG2 GLU 114 - HE22 GLN 364 far 0 92 0 - 7.4-10.4 HG2 GLU 67 - HE22 GLN 64 far 0 100 0 - 7.6-8.2 HB2 PRO 58 - HE22 GLN 364 far 0 87 0 - 8.9-12.1 Violated in 2 structures by 0.02 A. Peak 924 from n15no.peaks (2.14, 6.87, 110.81 ppm; 4.62 A increased from 4.35 A): 1 out of 9 assignments used, quality = 0.95: HB3 GLN 64 + HE22 GLN 64 OK 95 100 95 100 4.4-4.6 4.6=100 HB2 GLU 60 - HE22 GLN 64 far 14 97 15 - 3.4-6.1 QB GLU 114 - HE22 GLN 364 far 0 76 0 - 6.3-8.1 HB2 LEU 68 - HE22 GLN 64 far 0 68 0 - 6.8-10.2 HB2 LEU 118 - HE22 GLN 364 far 0 90 0 - 7.1-10.2 QB GLU 67 - HE22 GLN 64 far 0 92 0 - 7.7-9.2 QB GLN 59 - HE22 GLN 364 far 0 65 0 - 7.8-8.9 QB GLN 59 - HE22 GLN 64 far 0 65 0 - 8.3-9.5 QG GLU 53 - HE22 GLN 64 far 0 90 0 - 8.5-10.3 Violated in 2 structures by 0.01 A. Peak 925 from n15no.peaks (2.03, 6.87, 110.81 ppm; 4.44 A): 0 out of 3 assignments used, quality = 0.00: HB2 GLU 113 - HE22 GLN 364 far 2 97 3 - 4.5-8.9 HB3 GLU 60 - HE22 GLN 64 far 0 76 0 - 5.0-6.8 HG LEU 68 - HE22 GLN 64 far 0 96 0 - 6.8-9.0 Violated in 20 structures by 1.02 A. Peak 926 from n15no.peaks (1.55, 6.87, 110.81 ppm; 4.82 A): 0 out of 3 assignments used, quality = 0.00: QB ALA 117 - HE22 GLN 364 poor 18 65 100 28 2.4-3.8 917/1.7=28 QB ALA 63 - HE22 GLN 64 far 0 100 0 - 5.0-5.6 HB3 LEU 122 - HE22 GLN 364 far 0 83 0 - 9.8-14.4 Violated in 0 structures by 0.00 A. Peak 927 from n15no.peaks (1.45, 6.87, 110.81 ppm; 4.99 A): 0 out of 2 assignments used, quality = 0.00: HB3 LEU 118 - HE22 GLN 364 far 0 83 0 - 7.9-10.8 QB ALA 55 - HE22 GLN 64 far 0 95 0 - 8.5-11.0 Violated in 20 structures by 3.05 A. Peak 928 from n15no.peaks (1.28, 6.87, 110.81 ppm; 4.48 A): 0 out of 2 assignments used, quality = 0.00: QG2 THR 56 - HE22 GLN 64 far 0 100 0 - 4.8-6.1 HG3 GLN 91 - HE22 GLN 64 far 0 100 0 - 8.4-12.3 Violated in 20 structures by 1.27 A. Peak 929 from n15no.peaks (1.03, 6.87, 110.81 ppm; 5.50 A increased from 5.27 A): 1 out of 1 assignment used, quality = 0.77: QD1 LEU 68 + HE22 GLN 64 OK 77 89 88 99 5.0-5.7 920/1.7=81, 2497/3.5=67...(5) Violated in 10 structures by 0.03 A. Peak 930 from n15no.peaks (1.95, 8.63, 120.45 ppm; 3.66 A increased from 3.44 A): 1 out of 3 assignments used, quality = 0.99: HB2 LEU 65 + H LEU 65 OK 99 99 100 100 2.1-3.6 3.9=83, 1.8/933=72...(13) QB ARG 46 - H LEU 65 far 0 63 0 - 7.2-10.1 QB ARG 70 - H LEU 65 far 0 68 0 - 7.7-8.3 Violated in 0 structures by 0.00 A. Peak 931 from n15no.peaks (2.29, 8.63, 120.45 ppm; 3.62 A): 1 out of 4 assignments used, quality = 0.89: HB2 GLN 64 + H LEU 65 OK 89 97 95 96 2.9-3.5 2344=67, 909/201=52...(5) HB VAL 88 - H LEU 65 far 0 57 0 - 3.8-7.1 HG3 GLU 114 - H LEU 365 far 0 76 0 - 9.0-11.2 HB2 LEU 89 - H LEU 65 far 0 65 0 - 9.8-10.5 Violated in 2 structures by 0.06 A. Peak 932 from n15no.peaks (2.14, 8.63, 120.45 ppm; 4.53 A increased from 3.62 A): 1 out of 7 assignments used, quality = 1.00: HB3 GLN 64 + H LEU 65 OK 100 100 100 100 3.6-4.4 4.3=100 HB2 LEU 68 - H LEU 65 poor 16 85 33 59 4.1-6.5 ~2485=36, ~2378=36 QB GLU 67 - H LEU 65 far 0 78 0 - 4.7-6.3 HB2 GLU 60 - H LEU 65 far 0 87 0 - 7.1-8.3 QB GLN 71 - H LEU 65 far 0 100 0 - 9.1-10.5 QB GLU 114 - H LEU 365 far 0 57 0 - 9.3-10.3 QB GLU 85 - H LEU 65 far 0 81 0 - 9.5-10.7 Violated in 0 structures by 0.00 A. Peak 933 from n15no.peaks (1.35, 8.63, 120.45 ppm; 3.72 A): 1 out of 2 assignments used, quality = 1.00: HB3 LEU 65 + H LEU 65 OK 100 100 100 100 2.2-3.5 3.9=87, 1.8/930=75...(14) HB3 LEU 89 - H LEU 65 far 0 87 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 934 from n15no.peaks (1.55, 8.63, 120.45 ppm; 4.36 A increased from 4.10 A): 1 out of 3 assignments used, quality = 0.99: QB ALA 63 + H LEU 65 OK 99 100 100 99 4.0-4.2 1698=81, 1697/201=79...(4) QB ALA 117 - H LEU 365 far 0 65 0 - 6.9-9.0 QB ALA 63 - H LEU 365 far 0 100 0 - 8.6-9.3 Violated in 0 structures by 0.00 A. Peak 935 from n15no.peaks (0.97, 8.63, 120.45 ppm; 4.38 A increased from 3.51 A): 1 out of 4 assignments used, quality = 1.00: HG LEU 65 + H LEU 65 OK 100 100 100 100 1.8-4.3 2393=85, 2.1/936=85...(13) QD2 LEU 68 - H LEU 65 far 0 99 0 - 4.8-6.2 QG2 VAL 119 - H LEU 365 far 0 99 0 - 8.4-11.3 QD2 LEU 87 - H LEU 65 far 0 73 0 - 8.8-9.4 Violated in 0 structures by 0.00 A. Peak 936 from n15no.peaks (0.76, 8.63, 120.45 ppm; 3.81 A): 1 out of 5 assignments used, quality = 1.00: QD1 LEU 65 + H LEU 65 OK 100 100 100 100 3.0-3.9 2400=80, 2.1/937=67...(13) QD1 LEU 84 - H LEU 65 far 0 85 0 - 7.4-8.3 QD1 LEU 87 - H LEU 65 far 0 85 0 - 7.8-8.7 QD2 LEU 89 - H LEU 65 far 0 81 0 - 9.1-10.2 QD2 LEU 89 - H LEU 365 far 0 81 0 - 9.5-10.8 Violated in 1 structures by 0.00 A. Peak 937 from n15no.peaks (0.59, 8.63, 120.45 ppm; 3.93 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 65 + H LEU 65 OK 100 100 100 100 2.0-3.5 2408=80, 2.1/936=74...(12) Violated in 0 structures by 0.00 A. Peak 938 from n15no.peaks (0.28, 8.63, 120.45 ppm; 5.06 A): 1 out of 3 assignments used, quality = 0.97: QD2 LEU 62 + H LEU 65 OK 97 99 98 100 3.9-4.9 2315=94, 779/203=74...(9) QD2 LEU 62 - H LEU 365 far 0 99 0 - 6.2-7.3 QD1 LEU 73 - H LEU 65 far 0 100 0 - 8.2-9.7 Violated in 1 structures by 0.01 A. Peak 939 from n15no.peaks (2.71, 8.63, 120.45 ppm; 4.44 A): 1 out of 4 assignments used, quality = 0.90: HG2 GLN 64 + H LEU 65 OK 90 90 100 100 2.5-3.7 2340=82, 1.8/2352=82...(7) HB3 ASP 120 - H LEU 365 far 0 98 0 - 8.6-12.8 HG2 GLN 71 - H LEU 65 far 0 100 0 - 9.2-9.9 HA ARG 44 - H LEU 65 far 0 76 0 - 9.3-10.4 Violated in 0 structures by 0.00 A. Peak 940 from n15no.peaks (3.07, 8.68, 119.18 ppm; 4.83 A increased from 4.07 A): 1 out of 4 assignments used, quality = 0.78: HD2 ARG 66 + H ARG 66 OK 78 87 90 100 3.7-4.9 3.2/941=93, 2.5/942=89...(9) HB3 PHE 92 - H ARG 66 far 0 83 0 - 6.6-9.4 HD2 ARG 66 - H ARG 366 far 0 87 0 - 9.2-12.0 HB3 PHE 92 - H ARG 366 far 0 83 0 - 9.8-12.0 Violated in 1 structures by 0.01 A. Peak 941 from n15no.peaks (1.87, 8.68, 119.18 ppm; 2.94 A): 1 out of 4 assignments used, quality = 0.94: QB ARG 66 + H ARG 66 OK 94 98 100 96 2.1-2.4 3.3=69, 2.1/942=40...(9) QB ALA 61 - H ARG 66 far 0 76 0 - 5.7-6.2 HB2 LYS 80 - H ARG 66 far 0 100 0 - 8.3-9.7 QB ARG 66 - H ARG 366 far 0 98 0 - 9.7-11.6 Violated in 0 structures by 0.00 A. Peak 942 from n15no.peaks (1.58, 8.68, 119.18 ppm; 3.83 A increased from 3.60 A): 1 out of 4 assignments used, quality = 0.99: QG ARG 66 + H ARG 66 OK 99 99 100 100 2.2-3.8 2.1/941=89, 4.3=72...(11) QB ALA 43 - H ARG 66 far 0 68 0 - 8.1-9.8 QB ALA 95 - H ARG 66 far 0 60 0 - 8.3-10.7 Violated in 1 structures by 0.00 A. Peak 943 from n15no.peaks (1.35, 8.68, 119.18 ppm; 3.90 A): 1 out of 4 assignments used, quality = 0.99: HB3 LEU 65 + H ARG 66 OK 99 100 100 99 2.6-3.2 4.2=78, 3.1/947=44...(10) HB3 LEU 89 - H ARG 66 far 0 87 0 - 8.2-9.8 HB3 LEU 86 - H ARG 66 far 0 95 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 944 from n15no.peaks (1.11, 8.68, 119.18 ppm; 3.86 A): 1 out of 3 assignments used, quality = 0.97: QG2 VAL 88 + H ARG 66 OK 97 100 98 100 2.1-3.9 3162=80, 8234/3.0=74...(13) QG2 VAL 88 - H ARG 366 far 0 100 0 - 9.4-10.2 Violated in 1 structures by 0.00 A. Peak 945 from n15no.peaks (0.91, 8.68, 119.18 ppm; 4.12 A increased from 3.88 A): 1 out of 4 assignments used, quality = 0.98: QG1 VAL 88 + H ARG 66 OK 98 98 100 100 3.4-4.1 2767=83, 2.1/944=78...(17) QG1 VAL 88 - H ARG 366 far 0 98 0 - 7.9-8.9 QD2 LEU 86 - H ARG 66 far 0 68 0 - 8.7-10.4 Violated in 0 structures by 0.00 A. Peak 946 from n15no.peaks (0.76, 8.68, 119.18 ppm; 4.69 A increased from 4.17 A): 1 out of 6 assignments used, quality = 1.00: QD1 LEU 65 + H ARG 66 OK 100 100 100 100 4.2-4.7 5.0=83, 3.1/943=77...(9) QD1 LEU 84 - H ARG 66 far 0 85 0 - 5.2-6.3 QD1 LEU 87 - H ARG 66 far 0 85 0 - 6.0-7.1 QD2 LEU 89 - H ARG 66 far 0 81 0 - 9.0-10.0 QD2 LEU 89 - H ARG 366 far 0 81 0 - 9.2-11.3 Violated in 3 structures by 0.00 A. Peak 947 from n15no.peaks (0.60, 8.68, 119.18 ppm; 4.67 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 65 + H ARG 66 OK 100 100 100 100 4.1-4.7 5.0=82, 793/3.6=77...(8) Violated in 3 structures by 0.00 A. Peak 948 from n15no.peaks (0.27, 8.68, 119.18 ppm; 5.00 A): 1 out of 4 assignments used, quality = 0.93: QD2 LEU 62 + H ARG 66 OK 93 93 100 100 3.5-4.8 8209/941=88...(10) QD2 LEU 62 - H ARG 366 far 0 93 0 - 5.8-7.6 QD1 LEU 73 - H ARG 66 far 0 98 0 - 6.5-7.9 Violated in 0 structures by 0.00 A. Peak 949 from n15no.peaks (3.11, 7.39, 119.79 ppm; 5.30 A increased from 4.71 A): 1 out of 2 assignments used, quality = 0.89: HD2 ARG 66 + H GLU 67 OK 89 89 100 100 4.5-5.3 3.2/952=93, 2436=81...(9) HA CYS 69 - H GLU 67 far 0 97 0 - 6.2-7.0 Violated in 1 structures by 0.00 A. Peak 950 from n15no.peaks (2.38, 7.39, 119.79 ppm; 3.67 A): 1 out of 4 assignments used, quality = 1.00: HG2 GLU 67 + H GLU 67 OK 100 100 100 100 2.2-3.4 2.5/951=78, 2472=74...(10) HG2 GLU 114 - H GLU 367 far 0 92 0 - 8.1-10.7 HG2 GLU 85 - H GLU 67 far 0 92 0 - 8.8-10.3 HG2 GLU 85 - H GLU 367 far 0 92 0 - 8.9-11.2 Violated in 0 structures by 0.00 A. Peak 951 from n15no.peaks (2.12, 7.39, 119.79 ppm; 2.90 A): 1 out of 8 assignments used, quality = 0.97: QB GLU 67 + H GLU 67 OK 97 100 100 97 2.1-2.5 2479=76, 2.5/950=39...(12) HB3 GLN 64 - H GLU 67 far 0 87 0 - 4.5-5.2 HB2 PRO 112 - H GLU 367 far 0 71 0 - 6.8-9.9 QB GLN 71 - H GLU 67 far 0 87 0 - 6.8-7.8 QB GLU 114 - H GLU 367 far 0 98 0 - 7.9-11.0 QB GLU 85 - H GLU 67 far 0 100 0 - 8.9-10.3 QB GLN 59 - H GLU 367 far 0 95 0 - 8.9-11.9 QB GLU 85 - H GLU 367 far 0 100 0 - 9.5-11.2 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 3 assignments used, quality = 0.93: QB ARG 66 + H GLU 67 OK 93 98 98 97 2.6-3.5 3.9=72, 941/209=58...(8) QB ALA 61 - H GLU 67 far 0 76 0 - 6.9-7.7 HB2 LYS 80 - H GLU 67 far 0 100 0 - 7.8-8.9 Violated in 0 structures by 0.00 A. Peak 953 from n15no.peaks (1.58, 7.39, 119.79 ppm; 4.11 A): 1 out of 4 assignments used, quality = 0.92: QG ARG 66 + H GLU 67 OK 92 92 100 100 2.0-2.9 4.0=100 QB ALA 63 - H GLU 67 far 0 65 0 - 5.3-6.3 QG ARG 74 - H GLU 67 far 0 97 0 - 9.9-10.9 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 3 assignments used, quality = 0.94: HB3 LEU 65 + H GLU 67 OK 94 98 100 95 4.9-5.4 943/209=87, 2355/3.6=37...(4) HB3 LEU 89 - H GLU 367 far 0 71 0 - 10.0-14.0 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 5.60 A. Peak 956 from n15no.peaks (0.98, 7.39, 119.79 ppm; 4.55 A): 1 out of 4 assignments used, quality = 0.25: QD2 LEU 68 + H GLU 67 OK 25 92 28 99 3.7-6.1 2531=70, 2534/217=60...(9) HG LEU 65 - H GLU 67 far 0 99 0 - 5.7-7.0 QD2 LEU 87 - H GLU 67 far 0 89 0 - 8.5-9.4 Violated in 18 structures by 1.11 A. Peak 957 from n15no.peaks (0.76, 7.39, 119.79 ppm; 5.50 A increased from 5.20 A): 1 out of 5 assignments used, quality = 0.42: QD1 LEU 84 + H GLU 67 OK 42 85 50 100 5.0-5.9 2431/3.6=85, 2427/952=70...(5) QD1 LEU 65 - H GLU 67 far 0 100 0 - 6.0-6.7 QD1 LEU 87 - H GLU 67 far 0 85 0 - 6.7-7.7 QD2 LEU 89 - H GLU 367 far 0 81 0 - 9.1-11.9 Violated in 10 structures by 0.12 A. Peak 959 from n15no.peaks (8.59, 8.51, 119.52 ppm; 3.38 A): 1 out of 4 assignments used, quality = 0.89: H CYS 69 + H LEU 68 OK 89 100 100 89 2.4-2.8 4.6=39, 987/4.0=35...(7) H GLU 60 - H ALA 416 far 0 62 0 - 6.7-8.2 H GLN 105 - H ALA 116 far 0 61 0 - 9.7-10.7 H GLU 60 - H ALA 116 far 0 62 0 - 9.7-10.5 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 6 assignments used, quality = 1.00: HA GLU 67 + H LEU 68 OK 100 100 100 100 3.5-3.5 3.6=100 HA GLU 60 - H ALA 416 far 0 69 0 - 4.4-5.5 HA ALA 117 - H ALA 116 far 0 42 0 - 5.1-5.4 HA LEU 118 - H ALA 116 far 0 48 0 - 6.6-7.0 HA2 GLY 57 - H ALA 416 far 0 70 0 - 7.7-11.6 HA ALA 117 - H LEU 368 far 0 68 0 - 9.2-13.5 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 9 assignments used, quality = 0.96: HA LEU 68 + H LEU 68 OK 96 96 100 100 2.8-2.9 3.0=100 HA GLU 114 - H ALA 116 far 0 69 0 - 4.2-4.8 HA ALA 63 - H ALA 416 far 0 49 0 - 5.5-8.3 HA ALA 63 - H LEU 68 far 0 78 0 - 6.8-8.0 HD2 PRO 58 - H ALA 416 far 0 65 0 - 8.2-12.9 HA GLU 114 - H LEU 368 far 0 99 0 - 8.4-11.9 HA GLU 85 - H LEU 68 far 0 99 0 - 9.2-10.0 HD2 PRO 58 - H ALA 116 far 0 65 0 - 9.8-11.0 HA LEU 96 - H ALA 116 far 0 64 0 - 9.9-12.0 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 3 assignments used, quality = 0.97: H GLU 67 + H LEU 68 OK 97 100 100 98 2.2-2.4 217=85, 3.3/973=47...(8) QE PHE 47 - H LEU 68 far 0 73 0 - 4.4-5.3 H GLU 67 - H ALA 416 far 0 71 0 - 8.5-12.4 Violated in 0 structures by 0.00 A. Peak 964 from n15no.peaks (7.06, 8.51, 119.75 ppm; 4.91 A): 1 out of 2 assignments used, quality = 0.98: QE PHE 92 + H ALA 116 OK 98 98 100 100 2.8-3.6 162/2.9=83, 1688/982=81...(14) QE PHE 92 - H LEU 368 far 0 68 0 - 9.5-11.4 Violated in 0 structures by 0.00 A. Peak 965 from n15no.peaks (6.92, 8.51, 119.75 ppm; 4.73 A): 1 out of 5 assignments used, quality = 1.00: QD PHE 92 + H ALA 116 OK 100 100 100 100 4.0-4.5 1687/982=80, 2.2/964=70...(10) HE22 GLN 59 - H ALA 116 far 2 99 3 - 4.8-6.1 H LEU 96 - H ALA 116 far 0 95 0 - 7.6-9.5 H PHE 50 - H LEU 68 far 0 40 0 - 8.1-10.8 HE22 GLN 107 - H ALA 116 far 0 78 0 - 9.5-11.0 Violated in 0 structures by 0.00 A. Peak 966 from n15no.peaks (3.94, 8.51, 119.75 ppm; 3.38 A): 1 out of 6 assignments used, quality = 0.95: 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 18 53 98 35 2.9-3.4 2485/4.5=29, 2387/4.6=8 HA ALA 115 - H ALA 116 far 0 100 0 - 3.5-3.6 HA LEU 89 - H ALA 116 far 0 100 0 - 5.9-6.8 HA GLN 59 - H ALA 116 far 0 87 0 - 6.7-7.8 HA GLN 59 - H ALA 416 far 0 87 0 - 9.3-9.9 Violated in 0 structures by 0.00 A. Peak 967 from n15no.peaks (3.09, 8.51, 119.52 ppm; 5.41 A increased from 5.09 A): 2 out of 5 assignments used, quality = 0.84: HA CYS 69 + H LEU 68 OK 76 78 100 97 5.0-5.3 3.0/959=97 HB2 PHE 92 + H ALA 116 OK 35 69 60 84 5.0-6.2 2.5/965=43, 4.4/964=31...(6) HD2 ARG 66 - H LEU 68 far 0 100 0 - 6.7-7.4 HB2 CYS 49 - H LEU 68 far 0 95 0 - 8.4-13.1 HD2 ARG 66 - H ALA 416 far 0 71 0 - 9.3-12.5 Violated in 0 structures by 0.00 A. Peak 970 from n15no.peaks (0.97, 8.51, 119.52 ppm; 4.22 A increased from 3.55 A): 1 out of 7 assignments used, quality = 1.00: QD2 LEU 68 + H LEU 68 OK 100 100 100 100 2.3-4.3 2534=85, 809/3.0=84...(10) QG2 VAL 119 - H ALA 116 far 11 65 18 - 4.0-5.8 HG LEU 65 - H LEU 68 far 0 99 0 - 5.4-6.2 QD2 LEU 87 - H LEU 68 far 0 60 0 - 8.2-8.9 QD2 LEU 68 - H ALA 416 far 0 72 0 - 8.2-12.2 HG LEU 65 - H ALA 416 far 0 70 0 - 8.9-13.4 Violated in 3 structures by 0.01 A. Peak 971 from n15no.peaks (1.05, 8.51, 119.52 ppm; 3.97 A increased from 3.74 A): 1 out of 3 assignments used, quality = 0.87: QD1 LEU 68 + H LEU 68 OK 87 99 88 100 2.4-4.2 2514=74, 2.1/970=65...(10) QD1 LEU 68 - H ALA 416 far 0 70 0 - 7.6-10.4 Violated in 4 structures by 0.03 A. Peak 972 from n15no.peaks (1.53, 8.51, 119.52 ppm; 3.49 A): 1 out of 10 assignments used, quality = 0.85: HB3 LEU 68 + H LEU 68 OK 85 90 98 97 2.1-3.5 4.0=66, 3.1/971=45...(7) QB ALA 63 - H ALA 416 poor 6 56 48 23 2.8-5.0 1696/2446=20, 1693=3 QB ALA 117 - H ALA 116 far 0 68 0 - 4.1-4.5 HG3 ARG 70 - H LEU 68 far 0 100 0 - 5.9-7.6 QB ALA 63 - H LEU 68 far 0 87 0 - 6.5-7.4 QB ALA 117 - H LEU 368 far 0 98 0 - 7.4-10.5 HB2 ARG 44 - H LEU 68 far 0 60 0 - 9.1-10.8 HB2 LEU 96 - H ALA 116 far 0 64 0 - 9.1-11.0 QG ARG 108 - H ALA 116 far 0 72 0 - 9.7-11.4 Violated in 0 structures by 0.00 A. Peak 973 from n15no.peaks (2.10, 8.51, 119.52 ppm; 3.69 A increased from 3.11 A): 1 out of 14 assignments used, quality = 0.71: QB GLU 67 + H LEU 68 OK 71 73 100 96 3.0-3.5 4.0=77, 3.3/963=54...(5) QB GLU 114 - H ALA 116 far 0 59 0 - 4.5-5.1 HB2 PRO 112 - H ALA 116 far 0 72 0 - 4.7-5.9 HB2 LEU 118 - H ALA 116 far 0 48 0 - 5.0-6.0 QB GLN 59 - H ALA 116 far 0 65 0 - 5.8-6.6 HG2 PRO 109 - H ALA 116 far 0 69 0 - 5.9-6.4 HB2 GLU 60 - H ALA 416 far 0 38 0 - 6.1-7.4 QB GLN 59 - H ALA 416 far 0 65 0 - 7.3-8.1 QB GLU 67 - H ALA 416 far 0 46 0 - 7.4-12.1 HB2 PRO 112 - H LEU 368 far 0 100 0 - 8.8-11.4 HB3 PRO 58 - H ALA 116 far 0 48 0 - 8.8-9.6 QB PRO 75 - H LEU 68 far 0 98 0 - 9.0-9.6 QB GLU 114 - H LEU 368 far 0 90 0 - 9.2-12.0 QB GLU 85 - H ALA 116 far 0 44 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 974 from n15no.peaks (1.95, 8.51, 119.52 ppm; 4.72 A increased from 3.78 A): 1 out of 10 assignments used, quality = 0.57: HG LEU 118 + H ALA 116 OK 57 64 100 89 4.3-4.6 3913/565=62, 1293/533=47 HB3 GLU 113 - H LEU 368 poor 14 60 23 - 4.4-7.4 HB2 LEU 65 - H LEU 68 far 7 100 8 - 4.7-5.6 HB3 GLU 113 - H ALA 116 far 0 36 0 - 5.7-6.4 QB ARG 46 - H LEU 68 far 0 76 0 - 5.9-9.5 HB VAL 104 - H ALA 116 far 0 56 0 - 6.3-7.7 HB2 LEU 93 - H ALA 116 far 0 58 0 - 6.8-8.6 HG LEU 122 - H ALA 116 far 0 64 0 - 9.0-10.3 HB2 LEU 65 - H ALA 416 far 0 72 0 - 9.3-13.1 QB ARG 123 - H ALA 116 far 0 42 0 - 9.7-12.0 Violated in 0 structures by 0.00 A. Peak 975 from n15no.peaks (3.83, 8.51, 119.75 ppm; 4.54 A increased from 3.82 A): 2 out of 12 assignments used, quality = 0.75: HA GLU 113 + H ALA 116 OK 65 65 100 99 3.9-4.4 1623/1662=72, 2446=65...(9) HA ARG 66 + H LEU 68 OK 28 44 78 83 4.4-4.8 4.7/976=55, 3.6/217=50 HA GLU 113 - H LEU 368 far 0 40 0 - 5.9-9.1 HD3 PRO 112 - H ALA 116 far 0 85 0 - 6.8-7.7 QA GLY 128 - H ALA 116 far 0 95 0 - 7.9-20.2 HA VAL 104 - H ALA 116 far 0 63 0 - 8.1-9.3 HA ARG 48 - H LEU 68 far 0 68 0 - 8.2-10.0 HD3 PRO 58 - H ALA 416 far 0 97 0 - 8.4-11.8 QA GLY 128 - H LEU 368 far 0 64 0 - 8.5-26.7 HA2 GLY 110 - H ALA 116 far 0 99 0 - 9.1-9.7 HD3 PRO 58 - H ALA 116 far 0 97 0 - 9.7-11.2 HA GLU 81 - H LEU 68 far 0 69 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 976 from n15no.peaks (2.10, 8.51, 119.75 ppm; 3.56 A increased from 3.35 A): 1 out of 14 assignments used, quality = 0.42: QB GLU 67 + H LEU 68 OK 42 46 100 92 3.0-3.5 4.0=69, 3.3/217=35...(6) QB GLU 114 - H ALA 116 far 0 90 0 - 4.5-5.1 HB2 PRO 112 - H ALA 116 far 0 100 0 - 4.7-5.9 HB2 LEU 118 - H ALA 116 far 0 76 0 - 5.0-6.0 QB GLN 59 - H ALA 116 far 0 96 0 - 5.8-6.6 HG2 PRO 109 - H ALA 116 far 0 99 0 - 5.9-6.4 HB2 GLU 60 - H ALA 416 far 0 63 0 - 6.1-7.4 QB GLN 59 - H ALA 416 far 0 96 0 - 7.3-8.1 QB GLU 67 - H ALA 416 far 0 73 0 - 7.4-12.1 HB2 PRO 112 - H LEU 368 far 0 72 0 - 8.8-11.4 HB3 PRO 58 - H ALA 116 far 0 76 0 - 8.8-9.6 QB PRO 75 - H LEU 68 far 0 68 0 - 9.0-9.6 QB GLU 114 - H LEU 368 far 0 59 0 - 9.2-12.0 QB GLU 85 - H ALA 116 far 0 71 0 - 9.9-11.7 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 7 assignments used, quality = 0.00: QD1 LEU 73 - H LEU 68 far 0 72 0 - 6.2-7.0 QD2 LEU 62 - H ALA 416 far 0 100 0 - 6.2-7.8 QD2 LEU 62 - H LEU 68 far 0 71 0 - 6.8-8.0 QD2 LEU 62 - H ALA 116 far 0 100 0 - 6.8-8.0 QD2 LEU 62 - H LEU 368 far 0 71 0 - 8.9-10.7 HB3 ARG 44 - H LEU 68 far 0 62 0 - 9.6-11.6 Violated in 20 structures by 0.74 A. Peak 978 from n15no.peaks (0.49, 8.51, 119.75 ppm; 4.44 A): 0 out of 5 assignments used, quality = 0.00: QD1 LEU 62 - H ALA 116 far 0 96 0 - 5.1-5.7 QD1 LEU 62 - H ALA 416 far 0 96 0 - 7.2-8.5 QD1 LEU 62 - H LEU 368 far 0 65 0 - 8.1-9.8 QD1 LEU 62 - H LEU 68 far 0 65 0 - 9.3-10.0 Violated in 20 structures by 0.75 A. Peak 979 from n15no.peaks (0.75, 8.51, 119.75 ppm; 5.49 A increased from 4.39 A): 1 out of 7 assignments used, quality = 0.84: QD2 LEU 89 + H ALA 116 OK 84 90 93 100 4.2-5.6 1680/982=95, 1287/565=88...(6) QD1 LEU 84 - H LEU 68 poor 17 62 28 - 5.2-6.3 QD1 LEU 65 - H LEU 68 far 0 72 0 - 6.0-6.5 QD1 LEU 87 - H LEU 68 far 0 62 0 - 6.6-7.5 QD1 LEU 65 - H ALA 116 far 0 100 0 - 7.9-8.7 QD1 LEU 65 - H ALA 416 far 0 100 0 - 8.5-10.4 Violated in 3 structures by 0.01 A. Peak 980 from n15no.peaks (0.98, 8.51, 119.75 ppm; 4.11 A increased from 3.87 A): 1 out of 7 assignments used, quality = 0.59: QD2 LEU 68 + H LEU 68 OK 59 66 90 100 2.3-4.3 809/3.0=79, 4.5=75...(10) QG2 VAL 119 - H ALA 116 far 7 100 8 - 4.0-5.8 HG LEU 65 - H LEU 68 far 0 72 0 - 5.4-6.2 QD2 LEU 87 - H LEU 68 far 0 51 0 - 8.2-8.9 QD2 LEU 68 - H ALA 416 far 0 97 0 - 8.2-12.2 HG LEU 65 - H ALA 416 far 0 100 0 - 8.9-13.4 Violated in 3 structures by 0.03 A. Peak 981 from n15no.peaks (1.25, 8.51, 119.75 ppm; 2.97 A): 1 out of 4 assignments used, quality = 1.00: QB ALA 116 + H ALA 116 OK 100 100 100 100 2.0-2.1 2.9=100 QB ALA 116 - H LEU 368 far 0 71 0 - 7.4-10.8 HG3 GLN 91 - H LEU 68 far 0 38 0 - 7.7-9.2 Violated in 0 structures by 0.00 A. Peak 982 from n15no.peaks (1.40, 8.51, 119.75 ppm; 3.25 A): 1 out of 5 assignments used, quality = 0.99: QB ALA 115 + H ALA 116 OK 99 100 100 100 2.3-2.7 1691=88, 2.9/565=53...(11) HG LEU 62 - H ALA 116 far 0 99 0 - 6.9-9.1 HG LEU 62 - H ALA 416 far 0 99 0 - 6.9-10.8 HG LEU 62 - H LEU 68 far 0 69 0 - 9.0-10.2 Violated in 0 structures by 0.00 A. Peak 983 from n15no.peaks (1.52, 8.51, 119.75 ppm; 3.71 A): 1 out of 10 assignments used, quality = 0.67: HB3 LEU 68 + H LEU 68 OK 67 68 100 98 2.1-3.5 4.0=79, 3.1/980=48...(7) QB ALA 63 - H ALA 416 poor 7 71 50 21 2.8-5.0 1696/2446=18, 1693=4 QB ALA 117 - H ALA 116 far 0 100 0 - 4.1-4.5 HG3 ARG 70 - H LEU 68 far 0 71 0 - 5.9-7.6 QB ALA 63 - H LEU 68 far 0 44 0 - 6.5-7.4 QB ALA 117 - H LEU 368 far 0 72 0 - 7.4-10.5 HB2 ARG 44 - H LEU 68 far 0 49 0 - 9.1-10.8 HB2 LEU 96 - H ALA 116 far 0 83 0 - 9.1-11.0 QG ARG 108 - H ALA 116 far 0 100 0 - 9.7-11.4 Violated in 0 structures by 0.00 A. Peak 984 from n15no.peaks (2.59, 8.59, 120.69 ppm; 3.77 A increased from 3.55 A): 1 out of 3 assignments used, quality = 0.95: HB2 CYS 69 + H CYS 69 OK 95 96 100 99 3.4-3.6 2552=84, 1.8/986=80...(7) HD3 ARG 44 - H CYS 69 far 0 85 0 - 8.0-10.2 HB3 PHE 50 - H CYS 69 far 0 71 0 - 8.9-10.8 Violated in 0 structures by 0.00 A. Peak 986 from n15no.peaks (2.51, 8.59, 120.69 ppm; 3.53 A): 1 out of 1 assignment used, quality = 0.97: HB3 CYS 69 + H CYS 69 OK 97 99 100 98 2.1-2.7 2545=72, 1.8/984=66...(7) Violated in 0 structures by 0.00 A. Peak 987 from n15no.peaks (2.13, 8.59, 120.69 ppm; 3.75 A): 1 out of 7 assignments used, quality = 0.49: HB2 LEU 68 + H CYS 69 OK 49 57 90 95 2.5-4.2 4.2=71, 4.0/959=48...(6) QB GLU 67 - H CYS 69 far 0 97 0 - 4.8-5.5 QB GLN 71 - H CYS 69 far 0 99 0 - 4.8-6.1 HB3 GLN 64 - H CYS 69 far 0 99 0 - 6.0-8.1 QG GLU 90 - H CYS 69 far 0 99 0 - 9.1-11.7 QB GLU 85 - H CYS 69 far 0 97 0 - 9.3-10.0 HG3 MET 83 - H CYS 69 far 0 89 0 - 9.3-10.8 Violated in 4 structures by 0.07 A. Peak 988 from n15no.peaks (3.14, 7.96, 118.73 ppm; 3.97 A): 1 out of 2 assignments used, quality = 0.68: HA CYS 69 + H ARG 70 OK 68 68 100 100 3.5-3.5 3.6=100 HD3 ARG 70 - H ARG 70 far 2 78 3 - 2.4-5.5 Violated in 0 structures by 0.00 A. Peak 989 from n15no.peaks (2.00, 7.96, 118.73 ppm; 3.15 A): 1 out of 4 assignments used, quality = 0.89: QB ARG 70 + H ARG 70 OK 89 89 100 100 2.1-2.2 3.2=99, 276/222=36...(12) QG PRO 75 - H ARG 70 far 0 98 0 - 4.9-5.4 HB2 GLU 113 - H ARG 370 far 0 81 0 - 8.5-12.0 QB GLU 76 - H ARG 70 far 0 100 0 - 8.8-9.9 Violated in 0 structures by 0.00 A. Peak 990 from n15no.peaks (0.74, 7.96, 118.73 ppm; 4.03 A): 1 out of 4 assignments used, quality = 1.00: QD1 LEU 84 + H ARG 70 OK 100 100 100 100 2.4-3.4 8321=100, 2996/3.0=74...(14) QD1 LEU 87 - H ARG 70 far 0 100 0 - 4.3-5.3 QD1 LEU 65 - H ARG 70 far 0 95 0 - 7.2-8.1 Violated in 0 structures by 0.00 A. Peak 991 from n15no.peaks (0.94, 7.96, 118.73 ppm; 4.51 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 68 - H ARG 70 far 0 73 0 - 5.2-6.1 Violated in 20 structures by 0.59 A. Peak 992 from n15no.peaks (1.11, 7.96, 118.73 ppm; 4.64 A): 0 out of 2 assignments used, quality = 0.00: QG2 VAL 88 - H ARG 70 far 0 100 0 - 5.0-6.3 Violated in 20 structures by 0.57 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 = 0.67: HB3 TRP 72 + H ARG 74 OK 67 100 68 100 5.3-5.7 750/290=86, 1.8/2647=86...(5) HB2 ASP 37 - H ARG 74 far 0 71 0 - 7.7-13.4 HD3 ARG 78 - H ARG 74 far 0 100 0 - 8.8-10.5 Violated in 15 structures by 0.08 A. Peak 994 from n15no.peaks (3.20, 8.35, 112.81 ppm; 3.50 A): 1 out of 4 assignments used, quality = 0.62: HD3 PRO 75 + H ARG 74 OK 62 68 98 93 3.1-3.4 1.8/313=59, 2704=42...(10) QD ARG 74 - H ARG 74 poor 20 98 20 - 2.9-4.2 HD2 ARG 70 - H ARG 74 far 0 73 0 - 5.5-5.7 HD2 ARG 44 - H ARG 74 far 0 81 0 - 8.1-9.8 Violated in 1 structures by 0.02 A. Peak 995 from n15no.peaks (2.00, 8.35, 112.81 ppm; 5.01 A increased from 4.01 A): 2 out of 3 assignments used, quality = 0.98: QB ARG 70 + H ARG 74 OK 89 89 100 100 3.6-5.1 2.5/314=91, 2.5/3659=80...(7) QG PRO 75 + H ARG 74 OK 83 98 85 100 4.9-5.2 2.2/994=98, 2.2/313=94 QB GLU 76 - H ARG 74 far 0 100 0 - 6.4-6.6 Violated in 0 structures by 0.00 A. Peak 996 from n15no.peaks (1.77, 8.35, 112.81 ppm; 4.06 A increased from 3.61 A): 2 out of 8 assignments used, quality = 0.80: HB3 ARG 74 + H ARG 74 OK 63 63 100 100 3.7-4.0 4.0=100 HG2 ARG 70 + H ARG 74 OK 46 71 68 97 3.8-4.4 3659=68, 3.8/314=52...(7) QE MET 83 - H ARG 74 far 2 100 3 - 4.0-5.0 QB LEU 84 - H ARG 74 far 0 93 0 - 7.2-8.0 QD LYS 80 - H ARG 74 far 0 63 0 - 7.4-9.4 HG2 ARG 78 - H ARG 74 far 0 100 0 - 8.8-11.4 HB2 LEU 86 - H ARG 74 far 0 100 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 997 from n15no.peaks (1.54, 8.35, 112.81 ppm; 3.29 A): 0 out of 4 assignments used, quality = 0.00: HG3 ARG 70 - H ARG 74 far 0 90 0 - 5.4-6.0 HB3 LEU 68 - H ARG 74 far 0 60 0 - 8.3-9.9 HB3 ARG 78 - H ARG 74 far 0 90 0 - 8.6-9.6 Violated in 20 structures by 0.37 A. Peak 998 from n15no.peaks (1.26, 8.35, 112.81 ppm; 4.27 A): 2 out of 2 assignments used, quality = 0.99: HB2 LEU 73 + H ARG 74 OK 96 99 98 100 4.1-4.3 4.6=80, 1.8/1004=75...(6) ?HB3 LEU 73 + H ARG 74 OK 84 91 95 97 3.4-4.4 1905/2610=58...(7) Violated in 0 structures by 0.00 A. Peak 999 from n15no.peaks (0.94, 8.35, 112.81 ppm; 4.40 A): 1 out of 2 assignments used, quality = 1.00: ?HB3 LEU 73 + H ARG 74 OK 100 100 100 100 3.4-4.4 1900/4.6=61...(8) QD2 LEU 68 - H ARG 74 far 0 73 0 - 7.6-8.9 Violated in 0 structures by 0.00 A. Peak 1001 from n15no.peaks (-0.64, 8.35, 112.81 ppm; 4.82 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + H ARG 74 OK 100 100 100 100 4.1-4.5 1790=83, 3.1/1004=72...(7) Violated in 0 structures by 0.00 A. Peak 1002 from n15no.peaks (0.27, 8.35, 112.81 ppm; 4.73 A): 2 out of 3 assignments used, quality = 0.99: QD1 LEU 73 + H ARG 74 OK 99 99 100 100 1.8-2.9 1929=83, 1928/290=75...(9) ?HB3 LEU 73 + H ARG 74 OK 21 39 100 55 3.4-4.4 1777/1001=18, 237/3.6=18...(6) HB3 ARG 44 - H ARG 74 far 0 81 0 - 7.4-10.4 Violated in 0 structures by 0.00 A. Peak 1003 from n15no.peaks (0.77, 8.35, 112.81 ppm; 4.15 A): 2 out of 4 assignments used, quality = 0.92: ?HB3 LEU 73 + H ARG 74 OK 72 97 80 93 3.4-4.4 2636/2647=42, 754/290=42...(7) HG LEU 73 + H ARG 74 OK 70 73 98 98 2.6-3.8 3.0/1004=57, 2.1/1001=56...(7) QD1 LEU 84 - H ARG 74 far 8 63 13 - 4.2-4.7 QD1 LEU 87 - H ARG 74 far 0 63 0 - 4.5-5.8 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 4 assignments used, quality = 0.53: ?HB3 LEU 73 + H ARG 74 OK 53 100 100 53 3.4-4.4 8187/1001=42, 2681/2704=19 QG2 VAL 77 - H ARG 74 far 0 100 0 - 5.5-5.9 QG1 VAL 77 - H ARG 74 far 0 96 0 - 6.5-8.4 QD2 LEU 86 - H ARG 74 far 0 100 0 - 7.4-11.4 Violated in 1 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 = 0.96: HG2 GLU 76 + H GLU 76 OK 96 97 100 99 2.0-3.2 1.8/1011=78, 2737=69...(6) Violated in 0 structures by 0.00 A. Peak 1007 from n15no.peaks (0.90, 9.83, 119.07 ppm; 4.03 A): 2 out of 4 assignments used, quality = 0.97: QG2 VAL 77 + H GLU 76 OK 95 96 100 100 3.3-3.7 1741=82, 1737/294=68...(8) QG1 VAL 77 + H GLU 76 OK 30 100 30 99 4.0-5.6 2.1/1741=66, 2763/294=59...(7) QD2 LEU 86 - H GLU 76 far 0 99 0 - 8.7-11.6 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 3 assignments used, quality = 0.32: QD1 LEU 84 + H GLU 76 OK 32 99 33 100 5.4-5.9 3007/3.5=83, 2697/3.9=81...(5) QD1 LEU 87 - H GLU 76 far 0 99 0 - 7.0-7.9 Violated in 18 structures by 0.18 A. Peak 1009 from n15no.peaks (1.51, 9.83, 119.07 ppm; 4.58 A): 0 out of 4 assignments used, quality = 0.00: HG3 ARG 70 - H GLU 76 far 0 87 0 - 6.0-6.8 HB3 ARG 78 - H GLU 76 far 0 87 0 - 6.2-6.9 HB3 LYS 80 - H GLU 76 far 0 96 0 - 8.3-8.9 Violated in 20 structures by 1.04 A. Peak 1010 from n15no.peaks (2.01, 9.83, 119.07 ppm; 3.30 A): 1 out of 3 assignments used, quality = 0.85: QB GLU 76 + H GLU 76 OK 85 85 100 100 2.4-2.6 3.2=100 QG PRO 75 - H GLU 76 far 0 76 0 - 3.5-3.9 QB GLN 82 - H GLU 76 far 0 97 0 - 8.6-9.4 Violated in 0 structures by 0.00 A. Peak 1011 from n15no.peaks (2.29, 9.83, 119.07 ppm; 4.06 A): 1 out of 1 assignment used, quality = 0.97: HG3 GLU 76 + H GLU 76 OK 97 100 100 97 2.0-3.6 1.8/1005=74, 2741=66...(5) 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 5 assignments used, quality = 0.84: HB3 ARG 74 + H GLU 76 OK 69 100 100 69 2.7-3.1 4.8/310=33, 4.8/311=32 QE MET 83 + H GLU 76 OK 47 76 93 68 3.4-4.0 1643/3.5=41, 1641/311=28 HG2 ARG 78 - H GLU 76 far 0 63 0 - 6.0-7.9 HG LEU 84 - H GLU 76 far 0 78 0 - 7.1-9.3 HG LEU 87 - H GLU 76 far 0 96 0 - 9.3-10.2 Violated in 0 structures by 0.00 A. Peak 1014 from n15no.peaks (1.87, 9.83, 119.07 ppm; 3.86 A): 0 out of 1 assignment used, quality = 0.00: HB2 LYS 80 - H GLU 76 far 0 100 0 - 7.3-8.2 Violated in 20 structures by 3.87 A. Peak 1015 from n15no.peaks (2.36, 7.78, 114.15 ppm; 4.19 A): 1 out of 1 assignment used, quality = 0.56: HG2 GLU 76 + H VAL 77 OK 56 57 100 98 2.2-3.1 2.5/1017=72...(6) Violated in 0 structures by 0.00 A. Peak 1016 from n15no.peaks (2.20, 7.78, 114.15 ppm; 3.70 A increased from 3.49 A): 1 out of 2 assignments used, quality = 0.98: HB VAL 77 + H VAL 77 OK 98 98 100 100 2.7-3.6 2774=86, 2.1/1737=81...(8) HB2 MET 83 - H VAL 77 far 0 83 0 - 6.3-7.1 Violated in 0 structures by 0.00 A. Peak 1017 from n15no.peaks (2.00, 7.78, 114.15 ppm; 3.92 A increased from 3.69 A): 1 out of 4 assignments used, quality = 0.99: QB GLU 76 + H VAL 77 OK 99 100 100 100 3.6-3.8 3.9=97, 3.2/294=67...(4) QG PRO 75 - H VAL 77 far 0 98 0 - 5.1-5.6 QB ARG 70 - H VAL 77 far 0 89 0 - 7.0-8.7 QB GLN 82 - H VAL 77 far 0 100 0 - 7.8-8.6 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 = 0.58: QE MET 83 + H VAL 77 OK 58 71 93 89 2.8-3.8 1730/1737=65...(5) HG2 ARG 78 - H VAL 77 far 0 83 0 - 4.1-5.6 QD LYS 80 - H VAL 77 far 0 99 0 - 5.4-8.1 HG2 ARG 70 - H VAL 77 far 0 100 0 - 7.5-7.9 QB LEU 84 - H VAL 77 far 0 99 0 - 8.3-9.6 Violated in 1 structures by 0.01 A. Peak 1019 from n15no.peaks (1.53, 7.78, 114.15 ppm; 4.02 A): 0 out of 3 assignments used, quality = 0.00: HB3 ARG 78 - H VAL 77 far 0 100 0 - 4.7-5.5 HG3 ARG 70 - H VAL 77 far 0 100 0 - 8.2-8.9 Violated in 20 structures by 0.99 A. Peak 1020 from n15no.peaks (3.07, 8.03, 122.12 ppm; 5.16 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 4.6-5.1 2806/1026=84...(12) HE2 LYS 80 - H ARG 78 far 7 93 8 - 4.3-8.3 Violated in 0 structures by 0.00 A. Peak 1021 from n15no.peaks (2.77, 8.03, 122.12 ppm; 5.04 A increased from 4.74 A): 1 out of 1 assignment used, quality = 0.92: HD3 ARG 78 + H ARG 78 OK 92 100 93 100 4.6-4.9 3.9/1026=79, 1.8/1020=78...(10) Violated in 3 structures by 0.04 A. Peak 1022 from n15no.peaks (2.60, 8.03, 122.12 ppm; 4.69 A): 0 out of 1 assignment used, quality = 0.00: HG2 MET 83 - H ARG 78 far 0 100 0 - 5.5-5.9 Violated in 20 structures by 1.14 A. Peak 1023 from n15no.peaks (2.39, 8.03, 122.12 ppm; 5.19 A increased from 4.62 A): 1 out of 2 assignments used, quality = 0.98: HG2 GLU 76 + H ARG 78 OK 98 100 100 98 4.5-5.2 3.7/300=70, 2737/306=62...(5) HG2 GLU 81 - H ARG 78 far 0 68 0 - 9.1-10.0 Violated in 2 structures by 0.00 A. Peak 1024 from n15no.peaks (2.19, 8.03, 122.12 ppm; 4.13 A increased from 3.67 A): 1 out of 1 assignment used, quality = 1.00: HB VAL 77 + H ARG 78 OK 100 100 100 100 3.6-4.1 2759=100, 2.1/1027=88...(7) Violated in 0 structures by 0.00 A. Peak 1025 from n15no.peaks (1.75, 8.03, 122.12 ppm; 3.27 A): 1 out of 6 assignments used, quality = 0.58: QE MET 83 + H ARG 78 OK 58 71 88 93 2.2-3.4 1730/1027=50...(9) HG2 ARG 78 - H ARG 78 poor 17 83 20 - 2.8-4.0 QD LYS 80 - H ARG 78 far 0 99 0 - 4.8-7.5 QB LEU 84 - H ARG 78 far 0 99 0 - 7.4-8.7 HG2 ARG 70 - H ARG 78 far 0 100 0 - 8.3-8.8 Violated in 1 structures by 0.01 A. Peak 1026 from n15no.peaks (1.52, 8.03, 122.12 ppm; 3.48 A): 1 out of 4 assignments used, quality = 0.99: HB3 ARG 78 + H ARG 78 OK 99 100 100 99 2.8-3.3 4.1=63, 1729/1027=50...(11) HB3 LYS 80 - H ARG 78 far 0 68 0 - 7.8-8.4 HG3 ARG 70 - H ARG 78 far 0 100 0 - 8.9-9.4 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 4 assignments used, quality = 1.00: QG2 VAL 77 + H ARG 78 OK 100 100 100 100 1.9-2.1 1738=84, 1737/295=57...(15) QG1 VAL 77 - H ARG 78 far 0 96 0 - 3.5-4.1 QD2 LEU 86 - H ARG 78 far 0 100 0 - 7.4-10.0 Violated in 0 structures by 0.00 A. Peak 1028 from n15no.peaks (0.89, 7.78, 114.15 ppm; 2.97 A): 2 out of 4 assignments used, quality = 1.00: QG2 VAL 77 + H VAL 77 OK 99 100 100 100 1.9-2.2 1737=88, 2.1/1016=44...(13) QG1 VAL 77 + H VAL 77 OK 72 96 78 98 2.7-3.8 2.1/1737=58, 265/3.0=46...(9) QD2 LEU 86 - H VAL 77 far 0 100 0 - 8.4-11.4 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 2 assignments used, quality = 1.00: HD2 ARG 78 + H SER 79 OK 100 100 100 100 4.0-4.2 3.9/1035=69, 3.0/2830=64...(10) HE2 LYS 80 - H SER 79 far 7 93 8 - 4.4-7.0 Violated in 0 structures by 0.00 A. Peak 1030 from n15no.peaks (2.76, 8.54, 115.25 ppm; 5.50 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 4.4-5.5 1.8/1029=96, 2838=91...(7) Violated in 3 structures by 0.01 A. Peak 1031 from n15no.peaks (2.47, 8.54, 115.25 ppm; 4.14 A increased from 3.68 A): 1 out of 1 assignment used, quality = 0.45: QG GLN 82 + H SER 79 OK 45 63 98 73 3.5-4.2 2934=56, 4.5/320=37 Violated in 2 structures by 0.00 A. Peak 1032 from n15no.peaks (2.36, 8.54, 115.25 ppm; 3.57 A): 0 out of 1 assignment used, quality = 0.00: HG2 GLU 76 - H SER 79 far 0 57 0 - 8.7-9.4 Violated in 20 structures by 5.64 A. Peak 1033 from n15no.peaks (1.85, 8.54, 115.25 ppm; 3.63 A): 0 out of 1 assignment used, quality = 0.00: HB2 LYS 80 - H SER 79 far 0 81 0 - 7.5-7.7 Violated in 20 structures by 3.98 A. Peak 1034 from n15no.peaks (1.76, 8.54, 115.25 ppm; 4.55 A increased from 3.64 A): 2 out of 5 assignments used, quality = 0.99: HG2 ARG 78 + H SER 79 OK 94 99 95 100 4.2-4.7 2830=95, 2.9/1035=81...(8) QE MET 83 + H SER 79 OK 81 97 85 99 3.9-5.0 1645/1035=60...(9) QD LYS 80 - H SER 79 far 0 81 0 - 5.1-7.4 QB LEU 84 - H SER 79 far 0 99 0 - 7.1-8.2 HB2 LEU 86 - H SER 79 far 0 100 0 - 9.4-11.2 Violated in 0 structures by 0.00 A. Peak 1035 from n15no.peaks (1.51, 8.54, 115.25 ppm; 3.59 A): 1 out of 2 assignments used, quality = 0.85: HB3 ARG 78 + H SER 79 OK 85 87 100 97 2.1-2.8 3.0/328=62, 4.7=46...(9) HB3 LYS 80 - H SER 79 far 0 96 0 - 6.8-7.1 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 3 assignments used, quality = 0.96: QG2 VAL 77 + H SER 79 OK 96 96 100 100 5.1-5.4 2766=94, 1729/1035=86...(8) QG1 VAL 77 - H SER 79 far 0 100 0 - 5.7-7.4 QD2 LEU 86 - H SER 79 far 0 99 0 - 6.9-8.8 Violated in 0 structures by 0.00 A. Peak 1037 from n15no.peaks (2.99, 9.09, 119.98 ppm; 4.77 A): 1 out of 1 assignment used, quality = 0.99: HE3 LYS 80 + H LYS 80 OK 99 99 100 100 2.0-2.8 1.8/1039=83, 2.5/1040=80...(14) Violated in 0 structures by 0.00 A. Peak 1039 from n15no.peaks (3.08, 9.09, 119.98 ppm; 4.62 A): 1 out of 3 assignments used, quality = 1.00: HE2 LYS 80 + H LYS 80 OK 100 100 100 100 1.9-2.6 2.5/1040=76, 1.8/1037=75...(14) HD2 ARG 78 - H LYS 80 far 0 87 0 - 8.0-8.2 HD2 ARG 66 - H LYS 80 far 0 99 0 - 8.6-10.9 Violated in 0 structures by 0.00 A. Peak 1040 from n15no.peaks (1.76, 9.09, 119.98 ppm; 4.26 A): 1 out of 6 assignments used, quality = 0.93: QD LYS 80 + H LYS 80 OK 93 93 100 100 2.3-3.7 2.5/1039=60, 5.1=59...(13) QB LEU 84 - H LYS 80 far 0 100 0 - 4.5-5.9 QE MET 83 - H LYS 80 far 0 87 0 - 4.9-5.7 HG2 ARG 78 - H LYS 80 far 0 95 0 - 8.0-8.4 HG2 ARG 70 - H LYS 80 far 0 97 0 - 8.2-9.4 QD LYS 80 - H LYS 380 far 0 93 0 - 9.9-13.9 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 1 assignment used, quality = 1.00: HG3 LYS 80 + H LYS 80 OK 100 100 100 100 2.2-3.9 730/2.9=83, 5.1=81...(9) Violated in 0 structures by 0.00 A. Peak 1042 from n15no.peaks (1.51, 9.09, 119.98 ppm; 4.42 A): 1 out of 3 assignments used, quality = 0.96: HB3 LYS 80 + H LYS 80 OK 96 96 100 100 2.2-2.7 4.0=100 HB3 ARG 78 - H LYS 80 far 0 87 0 - 5.7-6.0 HG3 ARG 70 - H LYS 80 far 0 87 0 - 7.4-8.8 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 2 assignments used, quality = 0.99: HB2 LYS 80 + H LYS 80 OK 99 99 100 100 3.5-3.6 4.0=100 QB ARG 66 - H LYS 80 far 0 87 0 - 7.7-9.9 Violated in 0 structures by 0.00 A. Peak 1044 from n15no.peaks (3.06, 8.71, 116.92 ppm; 5.08 A): 1 out of 7 assignments used, quality = 0.81: HE2 LYS 80 + H GLU 81 OK 81 81 100 100 2.8-4.2 2.5/2896=75, 4.8/1049=66...(9) HD2 ARG 66 - H GLU 81 far 0 60 0 - 6.5-8.6 HD3 ARG 66 - H GLU 81 far 0 78 0 - 7.6-10.2 HE2 LYS 80 - H GLU 381 far 0 81 0 - 7.9-12.4 HD2 ARG 66 - H GLU 381 far 0 60 0 - 8.0-12.4 HD2 ARG 78 - H GLU 81 far 0 100 0 - 9.0-9.6 HD3 ARG 66 - H GLU 381 far 0 78 0 - 9.1-13.1 Violated in 0 structures by 0.00 A. Peak 1046 from n15no.peaks (0.74, 8.71, 116.92 ppm; 4.55 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 84 - H GLU 81 far 0 100 0 - 4.8-5.9 QD1 LEU 87 - H GLU 81 far 0 100 0 - 7.2-7.7 Violated in 20 structures by 0.73 A. Peak 1047 from n15no.peaks (1.16, 8.71, 116.92 ppm; 4.92 A increased from 4.38 A): 1 out of 2 assignments used, quality = 0.99: HG3 LYS 80 + H GLU 81 OK 99 99 100 100 4.1-4.9 3.0/1049=90, 3.0/1048=86...(6) HG3 LYS 80 - H GLU 381 far 0 99 0 - 9.7-14.9 Violated in 0 structures by 0.00 A. Peak 1048 from n15no.peaks (1.51, 8.71, 116.92 ppm; 3.74 A): 1 out of 4 assignments used, quality = 0.95: HB3 LYS 80 + H GLU 81 OK 95 96 100 99 2.1-2.3 1.8/1049=80, 4.7=52...(7) HB3 ARG 78 - H GLU 81 far 0 87 0 - 7.4-7.8 HG3 ARG 70 - H GLU 81 far 0 87 0 - 7.7-9.4 HB3 LYS 80 - H GLU 381 far 0 96 0 - 8.6-12.2 Violated in 0 structures by 0.00 A. Peak 1049 from n15no.peaks (1.89, 8.71, 116.92 ppm; 3.50 A increased from 3.11 A): 1 out of 1 assignment used, quality = 0.79: HB2 LYS 80 + H GLU 81 OK 79 83 100 95 2.9-3.5 1.8/1048=66, 4.7=43...(6) Violated in 1 structures by 0.00 A. Peak 1050 from n15no.peaks (2.00, 8.71, 116.92 ppm; 3.08 A): 1 out of 6 assignments used, quality = 0.76: HB2 GLU 81 + H GLU 81 OK 76 87 100 88 2.4-2.7 3.7=56, 3.0/1051=40...(4) QB GLN 82 - H GLU 81 far 0 100 0 - 4.2-4.7 HB2 GLU 81 - H GLU 381 far 0 87 0 - 5.3-8.8 QG PRO 75 - H GLU 81 far 0 98 0 - 5.5-6.3 QB ARG 70 - H GLU 81 far 0 89 0 - 7.0-8.3 QB GLN 82 - H GLU 381 far 0 100 0 - 8.5-11.8 Violated in 0 structures by 0.00 A. Peak 1051 from n15no.peaks (2.20, 8.71, 116.92 ppm; 3.63 A): 1 out of 3 assignments used, quality = 0.80: HG3 GLU 81 + H GLU 81 OK 80 83 100 97 1.9-3.5 1.8/1052=71, 3.0/1050=65...(5) HG3 GLU 81 - H GLU 381 far 0 83 0 - 5.6-9.3 HB2 MET 83 - H GLU 81 far 0 83 0 - 6.5-7.2 Violated in 0 structures by 0.00 A. Peak 1052 from n15no.peaks (2.42, 8.71, 116.92 ppm; 3.69 A): 1 out of 4 assignments used, quality = 0.97: HG2 GLU 81 + H GLU 81 OK 97 99 100 99 1.9-2.7 1.8/1051=75, 2912=69...(4) QG GLN 82 - H GLU 81 far 0 83 0 - 4.2-6.4 HG2 GLU 81 - H GLU 381 far 0 99 0 - 5.8-9.7 QG GLN 82 - H GLU 381 far 0 83 0 - 8.1-13.2 Violated in 0 structures by 0.00 A. Peak 1053 from n15no.peaks (3.85, 7.85, 118.66 ppm; 3.98 A): 1 out of 2 assignments used, quality = 0.96: HA GLU 81 + H GLN 82 OK 96 96 100 100 3.4-3.4 3.6=100 HA GLU 81 - H GLN 382 far 0 96 0 - 8.6-11.8 Violated in 0 structures by 0.00 A. Peak 1054 from n15no.peaks (3.09, 7.85, 118.66 ppm; 5.50 A increased from 5.09 A): 1 out of 4 assignments used, quality = 0.89: HE2 LYS 80 + H GLN 82 OK 89 95 98 97 4.8-5.5 2871/1060=66...(4) HD2 ARG 66 - H GLN 82 far 0 100 0 - 8.1-10.1 HE2 LYS 80 - H GLN 382 far 0 95 0 - 8.2-13.0 HD2 ARG 66 - H GLN 382 far 0 100 0 - 8.7-12.2 Violated in 1 structures by 0.00 A. Peak 1055 from n15no.peaks (2.74, 7.85, 118.66 ppm; 4.79 A): 0 out of 0 assignments used, quality = 0.00: Peak 1056 from n15no.peaks (2.47, 7.85, 118.66 ppm; 3.22 A): 0 out of 2 assignments used, quality = 0.00: QG GLN 82 - H GLN 82 poor 16 81 20 - 2.5-4.0 QG GLN 82 - H GLN 382 far 0 81 0 - 9.6-15.4 Violated in 18 structures by 0.72 A. Peak 1057 from n15no.peaks (2.37, 7.85, 118.66 ppm; 3.41 A): 0 out of 2 assignments used, quality = 0.00: HG2 GLU 85 - H GLN 82 far 0 85 0 - 5.7-7.4 HG2 GLU 85 - H GLN 382 far 0 85 0 - 9.6-13.4 Violated in 20 structures by 3.63 A. Peak 1058 from n15no.peaks (2.23, 7.85, 118.66 ppm; 3.85 A): 1 out of 3 assignments used, quality = 0.95: HG3 GLU 81 + H GLN 82 OK 95 99 98 99 2.5-3.8 1.8/2911=81, 2914=77...(4) HB2 MET 83 - H GLN 82 far 0 99 0 - 5.2-5.8 HG3 GLU 81 - H GLN 382 far 0 99 0 - 7.0-11.7 Violated in 1 structures by 0.02 A. Peak 1059 from n15no.peaks (1.91, 7.85, 118.66 ppm; 3.43 A): 0 out of 0 assignments used, quality = 0.00: Peak 1060 from n15no.peaks (1.51, 7.85, 118.66 ppm; 4.48 A increased from 4.22 A): 1 out of 4 assignments used, quality = 0.86: HB3 LYS 80 + H GLN 82 OK 86 96 100 90 4.3-4.5 1048/335=67, 3.0/2905=54 HB3 ARG 78 - H GLN 82 far 0 87 0 - 5.8-6.3 HB3 LYS 80 - H GLN 382 far 0 96 0 - 8.9-12.7 HG3 ARG 70 - H GLN 82 far 0 87 0 - 9.1-10.6 Violated in 2 structures by 0.00 A. Peak 1061 from n15no.peaks (1.65, 7.85, 118.66 ppm; 4.58 A increased from 4.31 A): 1 out of 3 assignments used, quality = 0.72: HB3 MET 83 + H GLN 82 OK 72 89 93 87 4.4-4.6 4.0/347=67, 2990/2905=38 HG2 LYS 80 - H GLN 82 far 0 71 0 - 5.0-6.6 HG2 LYS 80 - H GLN 382 far 0 71 0 - 9.2-14.8 Violated in 0 structures by 0.00 A. Peak 1062 from n15no.peaks (1.97, 7.85, 118.66 ppm; 4.15 A increased from 3.50 A): 1 out of 4 assignments used, quality = 0.58: HB3 GLU 81 + H GLN 82 OK 58 60 98 99 3.9-4.2 4.4=83, 3.0/2911=70...(4) QG PRO 75 - H GLN 82 far 0 87 0 - 6.2-7.3 HB3 GLU 81 - H GLN 382 far 0 60 0 - 6.5-9.9 QB ARG 70 - H GLN 82 far 0 97 0 - 7.9-9.1 Violated in 3 structures by 0.01 A. Peak 1063 from n15no.peaks (1.29, 6.67, 114.91 ppm; 4.72 A): 1 out of 3 assignments used, quality = 0.95: HG3 GLN 91 + HE21 GLN 91 OK 95 95 100 100 2.1-4.0 3.5=100 HB3 LEU 62 - HE21 GLN 91 far 0 78 0 - 5.3-7.6 QG2 THR 56 - HE21 GLN 91 far 0 98 0 - 6.4-9.2 Violated in 0 structures by 0.00 A. Peak 1064 from n15no.peaks (1.62, 6.67, 114.91 ppm; 5.12 A increased from 4.31 A): 2 out of 4 assignments used, quality = 0.94: QB ALA 95 + HE21 GLN 91 OK 88 99 93 97 4.2-5.2 2.1/416=69, ~446=52...(6) QG ARG 48 + HE21 GLN 91 OK 49 100 55 88 2.7-6.5 3.4/414=71, ~1995=44 QG ARG 66 - HE21 GLN 91 far 0 63 0 - 9.2-12.2 QG ARG 46 - HE21 GLN 91 far 0 63 0 - 9.2-11.2 Violated in 0 structures by 0.00 A. Peak 1065 from n15no.peaks (1.83, 6.67, 114.91 ppm; 4.43 A): 1 out of 2 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 91 far 0 98 0 - 8.2-12.9 Violated in 0 structures by 0.00 A. Peak 1066 from n15no.peaks (3.21, 8.24, 119.02 ppm; 5.29 A): 0 out of 2 assignments used, quality = 0.00: HD2 ARG 70 - H MET 83 far 0 87 0 - 8.3-12.1 HA LEU 73 - H MET 83 far 0 71 0 - 9.5-10.5 Violated in 20 structures by 4.32 A. Peak 1067 from n15no.peaks (3.07, 8.24, 119.02 ppm; 5.50 A increased from 4.97 A): 1 out of 3 assignments used, quality = 0.93: HD2 ARG 78 + H MET 83 OK 93 100 95 98 5.2-5.6 2806/1077=75...(4) HE2 LYS 80 - H MET 83 far 5 93 5 - 5.5-6.8 HD2 ARG 66 - H MET 83 far 0 78 0 - 8.9-10.5 Violated in 18 structures by 0.05 A. Peak 1068 from n15no.peaks (2.60, 8.24, 119.02 ppm; 4.02 A increased from 3.39 A): 1 out of 2 assignments used, quality = 1.00: HG2 MET 83 + H MET 83 OK 100 100 100 100 3.4-4.0 2984=94, 1.8/2981=58...(10) HB2 CYS 69 - H MET 83 far 0 100 0 - 8.2-9.3 Violated in 1 structures by 0.00 A. Peak 1069 from n15no.peaks (2.19, 8.24, 119.02 ppm; 3.23 A): 0 out of 1 assignment used, quality = 0.00: HB VAL 77 - H MET 83 far 0 100 0 - 8.6-9.8 Violated in 20 structures by 6.00 A. Peak 1070 from n15no.peaks (1.76, 8.24, 119.02 ppm; 4.14 A increased from 3.31 A): 2 out of 7 assignments used, quality = 0.93: QE MET 83 + H MET 83 OK 87 87 100 100 3.6-4.0 1648=81, 3.3/1068=58...(13) QB LEU 84 + H MET 83 OK 45 100 45 99 4.0-4.5 1079/348=77, 3014=62...(8) QD LYS 80 - H MET 83 far 0 93 0 - 5.4-7.2 HB2 LEU 86 - H MET 83 far 0 98 0 - 6.1-7.3 HG2 ARG 78 - H MET 83 far 0 95 0 - 6.6-7.4 HG2 ARG 70 - H MET 83 far 0 97 0 - 8.9-10.1 Violated in 0 structures by 0.00 A. Peak 1072 from n15no.peaks (-0.65, 8.24, 119.02 ppm; 4.98 A): 1 out of 1 assignment used, quality = 0.89: QD2 LEU 73 + H MET 83 OK 89 93 95 100 4.4-4.9 1784/3.0=79...(12) Violated in 0 structures by 0.00 A. Peak 1073 from n15no.peaks (0.27, 8.24, 119.02 ppm; 5.50 A increased from 5.16 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 73 - H MET 83 far 5 99 5 - 5.5-6.0 Violated in 20 structures by 0.26 A. Peak 1074 from n15no.peaks (0.73, 8.24, 119.02 ppm; 5.00 A increased from 4.21 A): 2 out of 3 assignments used, quality = 1.00: QD1 LEU 84 + H MET 83 OK 97 99 98 100 3.8-5.0 3025/348=88, 3004/4.0=74...(8) QD1 LEU 87 + H MET 83 OK 86 99 88 99 4.7-5.3 3133/1072=57...(9) Violated in 0 structures by 0.00 A. Peak 1075 from n15no.peaks (0.96, 8.24, 119.02 ppm; 4.93 A): 0 out of 1 assignment used, quality = 0.00: Violated in 20 structures by 3.89 A. Peak 1076 from n15no.peaks (1.27, 8.24, 119.02 ppm; 4.91 A): 0 out of 2 assignments used, quality = 0.00: HB2 LEU 73 - H MET 83 far 0 93 0 - 7.1-8.6 Violated in 20 structures by 2.71 A. Peak 1077 from n15no.peaks (1.54, 8.24, 119.02 ppm; 4.69 A increased from 3.95 A): 1 out of 3 assignments used, quality = 0.95: HB3 ARG 78 + H MET 83 OK 95 97 100 98 4.0-4.6 1645/1648=70...(5) HG3 ARG 70 - H MET 83 far 0 97 0 - 8.7-10.0 Violated in 0 structures by 0.00 A. Peak 1078 from n15no.peaks (2.21, 8.05, 118.79 ppm; 3.41 A): 1 out of 4 assignments used, quality = 0.93: HB2 MET 83 + H LEU 84 OK 93 95 100 99 2.3-2.9 2987=49, 1.8/2985=48...(13) HG3 GLU 81 - H LEU 84 far 0 95 0 - 5.9-6.9 HB VAL 77 - H LEU 84 far 0 90 0 - 9.5-10.6 HG3 GLU 81 - H LEU 384 far 0 95 0 - 9.6-13.5 Violated in 0 structures by 0.00 A. Peak 1079 from n15no.peaks (1.76, 8.05, 118.79 ppm; 2.76 A): 1 out of 7 assignments used, quality = 0.97: QB LEU 84 + H LEU 84 OK 97 99 100 98 2.0-2.6 3013=61, 2.3/3025=42...(17) QE MET 83 - H LEU 84 far 0 97 0 - 3.5-4.0 QD LYS 80 - H LEU 84 far 0 81 0 - 5.2-7.0 HB2 LEU 86 - H LEU 84 far 0 100 0 - 5.9-7.2 HG2 ARG 70 - H LEU 84 far 0 87 0 - 7.4-8.1 HG2 ARG 78 - H LEU 84 far 0 99 0 - 7.7-9.3 Violated in 0 structures by 0.00 A. Peak 1080 from n15no.peaks (0.74, 8.05, 118.79 ppm; 3.34 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 84 + H LEU 84 OK 100 100 100 100 1.9-3.0 3025=99, 2.3/1079=75...(16) QD1 LEU 87 + H LEU 84 OK 59 100 60 98 3.3-3.6 3123/3.0=52, 3097=32...(16) QD1 LEU 65 - H LEU 84 far 0 95 0 - 8.6-10.0 Violated in 0 structures by 0.00 A. Peak 1081 from n15no.peaks (0.27, 8.05, 118.79 ppm; 5.00 A): 1 out of 4 assignments used, quality = 0.99: QD1 LEU 73 + H LEU 84 OK 99 99 100 100 3.9-4.3 2997/3025=95...(13) QD2 LEU 62 - H LEU 84 far 0 96 0 - 8.7-10.4 QD2 LEU 62 - H LEU 384 far 0 96 0 - 9.8-12.2 Violated in 0 structures by 0.00 A. Peak 1082 from n15no.peaks (-0.65, 8.05, 118.79 ppm; 5.31 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 73 + H LEU 84 OK 99 99 100 100 3.0-3.8 3067/3025=91...(17) Violated in 0 structures by 0.00 A. Peak 1083 from n15no.peaks (2.19, 7.87, 117.57 ppm; 3.22 A): 0 out of 3 assignments used, quality = 0.00: HB2 MET 83 - H GLU 85 far 0 65 0 - 4.6-5.3 HG3 GLU 81 - H GLU 85 far 0 65 0 - 5.3-6.7 HG3 GLU 81 - H GLU 385 far 0 65 0 - 8.3-12.5 Violated in 20 structures by 1.61 A. Peak 1084 from n15no.peaks (2.34, 7.87, 117.57 ppm; 3.16 A): 0 out of 2 assignments used, quality = 0.00: HB VAL 88 - H GLU 85 far 0 95 0 - 4.7-6.7 HB2 LEU 87 - H GLU 85 far 0 98 0 - 5.3-5.9 Violated in 20 structures by 1.86 A. Peak 1085 from n15no.peaks (2.41, 7.87, 117.57 ppm; 3.17 A): 0 out of 4 assignments used, quality = 0.00: HG2 GLU 85 - H GLU 85 far 4 78 5 - 3.0-4.3 HG2 GLU 81 - H GLU 85 far 0 100 0 - 5.7-6.8 HG2 GLU 81 - H GLU 385 far 0 100 0 - 8.3-12.8 HG2 GLU 85 - H GLU 385 far 0 78 0 - 8.9-11.4 Violated in 20 structures by 0.72 A. Peak 1086 from n15no.peaks (2.00, 7.87, 117.57 ppm; 3.37 A): 0 out of 5 assignments used, quality = 0.00: QB GLN 82 - H GLU 85 far 0 100 0 - 5.0-5.5 HB2 GLU 81 - H GLU 85 far 0 97 0 - 5.1-6.2 QG PRO 75 - H GLU 85 far 0 90 0 - 6.5-7.6 QB ARG 70 - H GLU 85 far 0 73 0 - 6.9-7.7 HB2 GLU 81 - H GLU 385 far 0 97 0 - 6.9-11.0 Violated in 20 structures by 1.38 A. Peak 1087 from n15no.peaks (1.77, 7.87, 117.57 ppm; 3.19 A): 1 out of 8 assignments used, quality = 0.89: QB LEU 84 + H GLU 85 OK 89 93 100 95 2.1-2.9 3012=58, 1079/354=51...(9) QE MET 83 - H GLU 85 far 0 100 0 - 5.7-6.4 HB2 LEU 86 - H GLU 85 far 0 100 0 - 5.8-6.4 QD LYS 80 - H GLU 85 far 0 63 0 - 7.0-8.6 QD LYS 80 - H GLU 385 far 0 63 0 - 9.0-14.2 HG2 ARG 70 - H GLU 85 far 0 71 0 - 9.5-10.4 QB LEU 84 - H GLU 385 far 0 93 0 - 10.0-12.2 Violated in 0 structures by 0.00 A. Peak 1088 from n15no.peaks (1.33, 7.87, 117.57 ppm; 5.50 A increased from 5.19 A): 1 out of 5 assignments used, quality = 0.95: HB3 LEU 86 + H GLU 85 OK 95 96 100 99 4.3-5.4 1096/360=90, 3.1/1090=82 HB3 LEU 89 - H GLU 85 far 0 99 0 - 6.1-8.2 HB3 LEU 65 - H GLU 85 far 0 76 0 - 7.1-8.7 HB3 LEU 62 - H GLU 85 far 0 96 0 - 9.0-10.6 Violated in 0 structures by 0.00 A. Peak 1089 from n15no.peaks (1.11, 7.87, 117.57 ppm; 4.62 A): 1 out of 3 assignments used, quality = 0.96: QG2 VAL 88 + H GLU 85 OK 96 100 100 96 3.2-4.6 3151/3.0=81, ~3032=48...(5) QG2 VAL 88 - H GLU 385 far 0 100 0 - 9.6-11.5 Violated in 1 structures by 0.00 A. Peak 1090 from n15no.peaks (0.89, 7.87, 117.57 ppm; 4.69 A increased from 4.42 A): 1 out of 5 assignments used, quality = 0.87: QD2 LEU 86 + H GLU 85 OK 87 100 93 94 4.0-4.7 3077/360=75, 3.1/1088=51 QG1 VAL 88 - H GLU 85 far 0 90 0 - 5.3-6.2 QG2 VAL 77 - H GLU 85 far 0 100 0 - 8.6-9.5 QG1 VAL 88 - H GLU 385 far 0 90 0 - 9.5-11.5 Violated in 3 structures by 0.15 A. Peak 1091 from n15no.peaks (0.74, 7.87, 117.57 ppm; 4.18 A increased from 3.93 A): 2 out of 5 assignments used, quality = 0.89: QD1 LEU 87 + H GLU 85 OK 86 100 90 95 3.7-4.2 3123/3.6=66, 1104/357=48...(6) QD1 LEU 84 + H GLU 85 OK 22 100 23 100 4.1-4.6 2.3/1087=89, 3024=74...(8) QD1 LEU 65 - H GLU 85 far 0 95 0 - 7.5-8.9 QD2 LEU 89 - H GLU 85 far 0 100 0 - 8.1-9.3 Violated in 1 structures by 0.01 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 - 4.6-5.3 HB VAL 88 - H LEU 86 far 0 99 0 - 4.9-7.0 Violated in 20 structures by 0.83 A. Peak 1093 from n15no.peaks (2.21, 7.19, 118.75 ppm; 3.71 A): 0 out of 3 assignments used, quality = 0.00: HB2 MET 83 - H LEU 86 far 0 95 0 - 4.8-5.2 HG3 GLU 81 - H LEU 86 far 0 95 0 - 7.4-9.1 HG3 GLU 113 - H LEU 86 far 0 89 0 - 9.2-11.1 Violated in 20 structures by 1.24 A. Peak 1094 from n15no.peaks (1.98, 7.19, 118.75 ppm; 3.91 A): 0 out of 3 assignments used, quality = 0.00: QB GLN 82 - H LEU 86 far 0 89 0 - 5.6-6.1 QG PRO 75 - H LEU 86 far 0 100 0 - 8.0-9.2 QB ARG 70 - H LEU 86 far 0 100 0 - 8.3-9.0 Violated in 20 structures by 1.85 A. Peak 1095 from n15no.peaks (1.78, 7.19, 118.75 ppm; 3.28 A increased from 2.92 A): 1 out of 5 assignments used, quality = 0.62: HG LEU 86 + H LEU 86 OK 62 76 83 100 2.0-4.0 3075=62, 2.1/3077=57...(12) HB2 LEU 86 - H LEU 86 far 4 87 5 - 3.3-3.6 HG LEU 87 - H LEU 86 far 0 68 0 - 3.9-6.3 QB LEU 84 - H LEU 86 far 0 65 0 - 4.3-4.7 QE MET 83 - H LEU 86 far 0 98 0 - 6.1-6.6 Violated in 1 structures by 0.04 A. Peak 1096 from n15no.peaks (1.33, 7.19, 118.75 ppm; 3.64 A): 1 out of 5 assignments used, quality = 0.96: HB3 LEU 86 + H LEU 86 OK 96 96 100 100 2.0-2.8 4.0=74, 1.8/3073=64...(15) HB3 LEU 89 - H LEU 86 far 0 99 0 - 4.6-6.8 HB3 LEU 65 - H LEU 86 far 0 76 0 - 7.6-8.9 HB3 LEU 62 - H LEU 86 far 0 96 0 - 9.3-10.6 Violated in 0 structures by 0.00 A. Peak 1097 from n15no.peaks (0.99, 7.19, 118.75 ppm; 4.85 A increased from 4.56 A): 1 out of 3 assignments used, quality = 0.98: QD2 LEU 87 + H LEU 86 OK 98 99 100 99 4.1-4.7 1106/359=79, 3114/4.0=67...(6) HG LEU 65 - H LEU 86 far 0 92 0 - 8.9-11.2 Violated in 1 structures by 0.00 A. Peak 1098 from n15no.peaks (0.89, 7.19, 118.75 ppm; 3.63 A): 1 out of 4 assignments used, quality = 0.95: QD2 LEU 86 + H LEU 86 OK 95 100 95 100 2.3-2.8 3077=100, 2.1/1095=76...(13) QG1 VAL 88 - H LEU 86 far 0 90 0 - 5.6-6.3 QG2 VAL 77 - H LEU 86 far 0 100 0 - 8.6-9.5 Violated in 2 structures by 0.05 A. Peak 1099 from n15no.peaks (0.68, 7.19, 118.75 ppm; 3.96 A increased from 3.73 A): 1 out of 2 assignments used, quality = 0.95: QD1 LEU 86 + H LEU 86 OK 95 97 98 100 1.8-3.9 3080=97, 2.1/1095=85...(14) Violated in 1 structures by 0.02 A. Peak 1100 from n15no.peaks (0.29, 7.19, 118.75 ppm; 5.17 A): 0 out of 4 assignments used, quality = 0.00: QD1 LEU 73 - H LEU 86 far 0 99 0 - 5.5-6.9 QD2 LEU 62 - H LEU 86 far 0 100 0 - 7.6-9.5 QD2 LEU 62 - H LEU 386 far 0 100 0 - 8.9-10.6 Violated in 20 structures by 0.68 A. Peak 1101 from n15no.peaks (-0.64, 7.19, 118.75 ppm; 4.12 A): 0 out of 1 assignment used, quality = 0.00: QD2 LEU 73 - H LEU 86 far 0 100 0 - 4.7-5.5 Violated in 20 structures by 1.12 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 3.8-4.7 1788=99, 3134/1106=77...(10) Violated in 0 structures by 0.00 A. Peak 1103 from n15no.peaks (0.28, 7.57, 121.37 ppm; 5.50 A increased from 4.80 A): 1 out of 4 assignments used, quality = 0.83: QD1 LEU 73 + H LEU 87 OK 83 100 83 100 4.3-5.9 1927=100, 3115/1104=96...(10) QD2 LEU 62 - H LEU 87 far 0 100 0 - 7.4-9.1 QD2 LEU 62 - H LEU 387 far 0 100 0 - 9.2-10.8 Violated in 2 structures by 0.05 A. Peak 1104 from n15no.peaks (0.73, 7.57, 121.37 ppm; 3.48 A): 1 out of 5 assignments used, quality = 0.92: QD1 LEU 87 + H LEU 87 OK 92 99 93 100 1.7-1.9 3096=75, 2.1/3091=62...(14) QD1 LEU 84 - H LEU 87 far 0 99 0 - 4.6-5.1 QD1 LEU 65 - H LEU 87 far 0 83 0 - 5.9-7.0 QD2 LEU 89 - H LEU 87 far 0 100 0 - 6.5-7.5 Violated in 4 structures by 0.04 A. Peak 1105 from n15no.peaks (0.88, 7.57, 121.37 ppm; 4.56 A increased from 4.06 A): 1 out of 4 assignments used, quality = 0.99: QD2 LEU 86 + H LEU 87 OK 99 99 100 100 2.4-4.3 827/3.6=82, 2.1/3076=76...(7) QG1 VAL 88 - H LEU 87 far 0 76 0 - 5.2-5.9 QG2 VAL 77 - H LEU 87 far 0 100 0 - 8.5-9.5 Violated in 0 structures by 0.00 A. Peak 1106 from n15no.peaks (1.00, 7.57, 121.37 ppm; 3.69 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 87 + H LEU 87 OK 100 100 100 100 2.0-3.1 3091=97, 2.1/1104=74...(12) HG LEU 65 - H LEU 87 far 0 78 0 - 6.8-9.4 Violated in 0 structures by 0.00 A. Peak 1107 from n15no.peaks (1.09, 7.57, 121.37 ppm; 4.49 A increased from 4.23 A): 1 out of 2 assignments used, quality = 0.76: QG2 VAL 88 + H LEU 87 OK 76 87 100 88 3.1-4.4 1121/369=66, 4.1/366=49 Violated in 0 structures by 0.00 A. Peak 1108 from n15no.peaks (1.33, 7.57, 121.37 ppm; 4.05 A): 1 out of 5 assignments used, quality = 1.00: HB3 LEU 86 + H LEU 87 OK 100 100 100 100 2.2-3.0 4.3=82, 1.8/3084=73...(9) HB3 LEU 89 - H LEU 87 far 0 100 0 - 4.6-6.9 HB3 LEU 65 - H LEU 87 far 0 90 0 - 6.0-7.4 HB3 LEU 62 - H LEU 87 far 0 85 0 - 8.5-9.6 Violated in 0 structures by 0.00 A. Peak 1109 from n15no.peaks (1.78, 7.57, 121.37 ppm; 3.07 A): 0 out of 6 assignments used, quality = 0.00: HG LEU 87 - H LEU 87 far 7 68 10 - 2.1-4.0 HG LEU 86 - H LEU 87 far 6 76 8 - 2.1-4.0 HB2 LEU 86 - H LEU 87 far 4 87 5 - 2.6-4.0 QB LEU 84 - H LEU 87 far 0 65 0 - 4.5-5.1 QE MET 83 - H LEU 87 far 0 98 0 - 5.9-6.5 QB ARG 48 - H LEU 87 far 0 100 0 - 8.1-12.0 Violated in 12 structures by 0.06 A. Peak 1110 from n15no.peaks (2.32, 7.57, 121.37 ppm; 3.37 A): 1 out of 2 assignments used, quality = 0.99: HB2 LEU 87 + H LEU 87 OK 99 100 100 99 2.4-2.8 3.9=64, 3.1/1104=49...(12) HB VAL 88 - H LEU 87 far 0 100 0 - 4.6-6.0 Violated in 0 structures by 0.00 A. Peak 1111 from n15no.peaks (1.61, 7.61, 121.42 ppm; 2.92 A): 1 out of 3 assignments used, quality = 1.00: QB ALA 95 + H ALA 95 OK 100 100 100 100 2.0-2.2 2.9=98, 3.6/452=30...(12) QG ARG 48 - H ALA 95 far 0 100 0 - 6.3-9.1 QB ALA 95 - H ALA 395 far 0 100 0 - 9.4-10.2 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 = 0.82: QD2 LEU 96 + H ALA 95 OK 82 99 83 100 3.9-5.9 2.1/1113=94...(9) QD2 LEU 96 - H ALA 395 far 0 99 0 - 9.9-10.9 Violated in 7 structures by 0.08 A. Peak 1113 from n15no.peaks (0.56, 7.61, 121.42 ppm; 4.56 A): 1 out of 1 assignment used, quality = 0.80: QD1 LEU 96 + H ALA 95 OK 80 81 100 99 2.9-4.2 4.6/452=57, 2.1/1112=54...(10) 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 2 assignments used, quality = 0.44: QB TYR 52 + H ALA 95 OK 44 100 45 98 4.6-6.0 1713/1111=92, ~246=63 QB TYR 52 - H ALA 395 far 0 100 0 - 9.9-10.6 Violated in 18 structures by 0.18 A. Peak 1115 from n15no.peaks (3.15, 7.61, 121.42 ppm; 5.32 A): 0 out of 0 assignments used, quality = 0.00: Peak 1116 from n15no.peaks (2.51, 8.96, 123.63 ppm; 5.00 A increased from 4.45 A): 1 out of 3 assignments used, quality = 0.76: HB3 CYS 69 + H VAL 88 OK 76 99 100 76 3.7-4.8 2557/1121=66, 2560/1123=28 HG2 PRO 112 - H VAL 88 far 0 78 0 - 5.9-8.1 HG2 GLN 59 - H VAL 88 far 0 96 0 - 9.7-13.9 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 = 1.00: HB2 LEU 87 + H VAL 88 OK 97 100 100 97 2.1-2.6 1.8/1119=49, 4.2=40...(11) HB VAL 88 + H VAL 88 OK 93 99 100 94 2.4-3.1 2.1/1121=59, 3.9=49...(5) Violated in 0 structures by 0.00 A. Peak 1118 from n15no.peaks (1.80, 8.96, 123.63 ppm; 3.78 A): 0 out of 7 assignments used, quality = 0.00: HG LEU 87 - H VAL 88 far 2 96 3 - 3.8-5.1 HG LEU 84 - H VAL 88 far 0 78 0 - 4.7-7.2 HG LEU 86 - H VAL 88 far 0 98 0 - 4.8-6.3 HG3 PRO 112 - H VAL 88 far 0 71 0 - 5.7-8.6 QB ARG 48 - H VAL 88 far 0 93 0 - 7.3-10.9 QE MET 83 - H VAL 88 far 0 76 0 - 7.4-8.1 HG3 PRO 112 - H VAL 388 far 0 71 0 - 9.9-11.8 Violated in 19 structures by 0.51 A. Peak 1119 from n15no.peaks (1.72, 8.96, 123.63 ppm; 3.82 A): 1 out of 4 assignments used, quality = 0.70: HB3 LEU 87 + H VAL 88 OK 70 71 100 99 3.3-3.8 4.2=73, 3.1/1123=54...(8) HG LEU 89 - H VAL 88 far 0 89 0 - 5.6-7.4 QD LYS 80 - H VAL 88 far 0 65 0 - 9.9-11.6 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): 2 out of 5 assignments used, quality = 0.91: HB3 LEU 65 + H VAL 88 OK 75 97 100 77 3.5-4.8 2364/1122=65, ~3140=35 HB3 LEU 89 + H VAL 88 OK 63 99 70 91 4.5-5.8 1131/401=78, 1146/405=57 HB3 LEU 86 - H VAL 88 poor 20 100 23 89 4.8-5.5 1108/369=70, 3071/362=57 HB3 LEU 62 - H VAL 88 far 0 71 0 - 6.2-7.3 Violated in 0 structures by 0.00 A. Peak 1121 from n15no.peaks (1.11, 8.96, 123.63 ppm; 3.28 A): 1 out of 2 assignments used, quality = 0.99: QG2 VAL 88 + H VAL 88 OK 99 100 100 100 1.7-2.4 3161=89, 676/3.0=54...(10) 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 5 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...(10) QD2 LEU 86 - H VAL 88 far 0 81 0 - 4.6-5.9 QD1 LEU 93 - H VAL 88 far 0 73 0 - 8.8-9.8 QG1 VAL 88 - H VAL 388 far 0 100 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 1123 from n15no.peaks (0.74, 8.96, 123.63 ppm; 3.92 A): 1 out of 5 assignments used, quality = 0.90: QD1 LEU 87 + H VAL 88 OK 90 100 90 100 2.9-3.5 3098=61, 3.1/1119=58...(14) QD1 LEU 65 - H VAL 88 far 2 95 3 - 4.0-5.0 QD1 LEU 84 - H VAL 88 far 0 100 0 - 4.8-5.4 QD2 LEU 89 - H VAL 88 far 0 100 0 - 6.3-6.7 Violated in 4 structures by 0.06 A. Peak 1124 from n15no.peaks (0.28, 8.96, 123.63 ppm; 5.50 A increased from 5.13 A): 1 out of 4 assignments used, quality = 0.42: QD1 LEU 73 + H VAL 88 OK 42 100 43 100 4.9-6.9 3115/1123=93...(7) QD2 LEU 62 - H VAL 88 far 12 100 13 - 5.5-6.9 QD2 LEU 62 - H VAL 388 far 0 100 0 - 7.5-8.7 Violated in 16 structures by 0.28 A. Peak 1129 from n15no.peaks (2.51, 8.51, 120.96 ppm; 4.02 A): 0 out of 3 assignments used, quality = 0.00: HG2 PRO 112 - H LEU 89 far 0 60 0 - 4.3-6.0 HB3 CYS 69 - H LEU 89 far 0 100 0 - 6.5-7.4 HG2 GLN 59 - H LEU 89 far 0 100 0 - 7.8-12.5 Violated in 20 structures by 1.00 A. Peak 1130 from n15no.peaks (2.32, 8.51, 120.96 ppm; 3.24 A): 1 out of 5 assignments used, quality = 0.37: HB VAL 88 + H LEU 89 OK 37 100 43 86 2.2-4.2 2.1/1139=48, 4.5=38...(4) QG GLU 99 - H GLN 101 far 0 75 0 - 3.6-5.0 HB2 LEU 87 - H LEU 89 far 0 100 0 - 4.6-5.3 QG GLU 125 - H GLN 101 far 0 68 0 - 5.7-14.8 QB GLN 107 - H GLN 101 far 0 58 0 - 9.4-11.1 Violated in 12 structures by 0.53 A. Peak 1131 from n15no.peaks (1.34, 8.51, 120.96 ppm; 3.53 A): 1 out of 5 assignments used, quality = 0.98: HB3 LEU 89 + H LEU 89 OK 98 99 100 98 2.0-2.9 4.0=68, 3.1/3196=43...(12) HB3 LEU 62 - H LEU 89 far 0 71 0 - 4.9-6.3 HB3 LEU 65 - H LEU 89 far 0 97 0 - 5.0-5.9 HB3 LEU 86 - H LEU 89 far 0 100 0 - 5.3-6.0 Violated in 0 structures by 0.00 A. Peak 1132 from n15no.peaks (0.77, 8.51, 120.96 ppm; 3.70 A): 0 out of 5 assignments used, quality = 0.00: QD1 LEU 65 - H LEU 89 far 0 93 0 - 4.1-4.8 QD1 LEU 87 - H LEU 89 far 0 63 0 - 4.9-5.6 QD1 LEU 84 - H LEU 89 far 0 63 0 - 7.0-7.8 HG LEU 73 - H LEU 89 far 0 73 0 - 8.6-11.6 Violated in 20 structures by 0.54 A. Peak 1133 from n15no.peaks (0.28, 8.51, 120.96 ppm; 5.10 A): 0 out of 4 assignments used, quality = 0.00: QD2 LEU 62 - H LEU 89 poor 20 100 20 - 5.0-6.5 QD2 LEU 62 - H LEU 389 far 0 100 0 - 6.8-8.0 QD1 LEU 73 - H LEU 89 far 0 100 0 - 7.1-9.2 Violated in 18 structures by 0.49 A. Peak 1134 from n15no.peaks (2.06, 8.50, 120.82 ppm; 2.98 A): 1 out of 6 assignments used, quality = 0.97: HB2 GLN 101 + H GLN 101 OK 97 99 100 98 2.2-2.6 1.8/1135=64, 3535=46...(15) QB GLU 99 - H GLN 101 far 0 87 0 - 4.4-5.3 HG3 GLN 101 - H GLN 101 far 0 97 0 - 4.4-4.5 HB3 PRO 97 - H GLN 101 far 0 60 0 - 5.8-6.0 HB3 PRO 58 - H GLN 101 far 0 97 0 - 6.5-8.1 HB2 GLU 125 - H GLN 101 far 0 100 0 - 7.3-15.5 Violated in 0 structures by 0.00 A. Peak 1135 from n15no.peaks (1.98, 8.50, 120.82 ppm; 3.11 A): 1 out of 13 assignments used, quality = 0.69: HB3 GLN 101 + H GLN 101 OK 69 71 100 98 2.5-2.7 1.8/1134=72, 4.0=48...(12) HB2 ARG 103 - H GLN 101 far 0 83 0 - 4.7-5.6 HB2 LEU 65 - H LEU 89 far 0 46 0 - 5.1-6.3 HB3 PRO 98 - H GLN 101 far 0 95 0 - 5.9-6.4 HB VAL 104 - H GLN 101 far 0 97 0 - 5.9-7.0 QB ARG 123 - H GLN 101 far 0 100 0 - 6.2-9.9 HG LEU 93 - H GLN 101 far 0 81 0 - 6.3-9.9 HG LEU 93 - H LEU 89 far 0 64 0 - 6.9-10.4 HB2 PRO 109 - H LEU 89 far 0 75 0 - 9.2-10.4 HB3 PRO 126 - H GLN 101 far 0 99 0 - 9.3-16.8 HB3 GLU 60 - H GLN 401 far 0 60 0 - 9.4-11.2 QB ARG 70 - H LEU 89 far 0 87 0 - 9.4-10.5 QB GLN 82 - H LEU 89 far 0 60 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 1136 from n15no.peaks (1.82, 8.50, 120.82 ppm; 3.43 A increased from 3.23 A): 1 out of 9 assignments used, quality = 0.98: HB ILE 100 + H GLN 101 OK 98 100 100 98 2.4-3.4 3494=70, 3495/454=49...(8) HG3 PRO 112 - H LEU 89 far 0 86 0 - 4.2-6.6 HG2 ARG 103 - H GLN 101 far 0 90 0 - 4.4-6.8 HG LEU 86 - H LEU 89 far 0 81 0 - 5.4-6.8 HG LEU 87 - H LEU 89 far 0 84 0 - 5.7-7.6 HG2 GLN 91 - H LEU 89 far 0 64 0 - 6.6-8.5 HG LEU 84 - H LEU 89 far 0 87 0 - 7.3-9.5 HG2 ARG 123 - H GLN 101 far 0 100 0 - 7.3-10.7 HB3 ARG 124 - H GLN 101 far 0 87 0 - 9.7-13.9 Violated in 1 structures by 0.00 A. Peak 1137 from n15no.peaks (1.57, 8.50, 120.82 ppm; 3.76 A): 2 out of 8 assignments used, quality = 1.00: HG12 ILE 100 + H GLN 101 OK 99 100 100 100 1.7-3.1 237/454=65, 2.9/1136=64...(9) HB2 LEU 96 + H GLN 101 OK 61 63 100 97 2.3-3.1 3.1/1140=45, 3.1/1141=31...(13) HB3 LEU 122 - H GLN 101 far 0 100 0 - 5.9-8.8 QB ALA 63 - H LEU 389 far 0 60 0 - 6.3-7.2 QG ARG 66 - H LEU 89 far 0 68 0 - 7.2-9.0 QG ARG 66 - H LEU 389 far 0 68 0 - 8.4-11.3 QB ALA 63 - H LEU 89 far 0 60 0 - 8.5-9.3 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 4 assignments used, quality = 0.83: QG2 VAL 88 + H LEU 89 OK 83 83 100 100 2.0-3.9 4.1=85, 2.1/1139=85...(6) QG1 VAL 119 - H GLN 101 far 7 65 10 - 3.8-5.8 QG1 VAL 119 - H LEU 89 far 0 51 0 - 9.3-10.8 Violated in 1 structures by 0.00 A. Peak 1139 from n15no.peaks (0.89, 8.50, 120.82 ppm; 3.22 A): 1 out of 12 assignments used, quality = 0.63: QG1 VAL 88 + H LEU 89 OK 63 74 93 93 2.2-3.4 4.1=48, 2.1/1138=48...(8) QD1 ILE 100 - H GLN 101 far 0 97 0 - 3.3-4.2 HB3 LEU 96 - H GLN 101 far 0 60 0 - 3.8-4.8 QQG VAL 104 - H GLN 101 far 0 85 0 - 3.8-4.4 QG2 ILE 100 - H GLN 101 far 0 98 0 - 3.8-4.2 QD2 LEU 122 - H GLN 101 far 0 76 0 - 3.9-8.6 QD1 LEU 122 - H GLN 101 far 0 78 0 - 4.3-6.6 QD2 LEU 86 - H LEU 89 far 0 87 0 - 4.7-5.4 QQG VAL 104 - H LEU 89 far 0 68 0 - 8.1-9.2 QG1 VAL 88 - H LEU 389 far 0 74 0 - 9.7-10.2 QD2 LEU 118 - H GLN 101 far 0 73 0 - 10.0-10.6 Violated in 3 structures by 0.03 A. Peak 1140 from n15no.peaks (0.54, 8.50, 120.82 ppm; 4.41 A): 1 out of 3 assignments used, quality = 1.00: QD1 LEU 96 + H GLN 101 OK 100 100 100 100 2.7-3.4 3358=81, 3331/3.0=77...(23) QD1 LEU 96 - H LEU 89 far 0 87 0 - 9.7-11.1 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 1 assignment used, quality = 0.92: QD2 LEU 96 + H GLN 101 OK 92 92 100 100 4.3-5.3 2.1/1140=94...(18) Violated in 0 structures by 0.00 A. Peak 1142 from n15no.peaks (3.14, 7.75, 116.53 ppm; 5.07 A): 0 out of 2 assignments used, quality = 0.00: HD3 ARG 108 - H GLU 90 far 0 100 0 - 7.4-12.2 HA CYS 69 - H GLU 90 far 0 68 0 - 9.2-10.2 Violated in 20 structures by 3.37 A. Peak 1143 from n15no.peaks (2.47, 7.75, 116.53 ppm; 3.23 A): 1 out of 4 assignments used, quality = 0.93: QB GLU 90 + H GLU 90 OK 93 100 100 93 2.0-2.3 3.4=84, 1157/403=36...(4) HG2 GLN 59 - H GLU 90 far 0 60 0 - 9.2-13.2 HG2 GLU 113 - H GLU 90 far 0 99 0 - 9.2-12.0 QG GLN 82 - H GLU 90 far 0 63 0 - 9.7-12.5 Violated in 0 structures by 0.00 A. Peak 1144 from n15no.peaks (2.27, 7.75, 116.53 ppm; 4.10 A increased from 3.45 A): 1 out of 2 assignments used, quality = 1.00: HB2 LEU 89 + H GLU 90 OK 100 100 100 100 2.4-4.1 4.3=87, 1.8/1146=79...(7) HG3 GLU 85 - H GLU 90 far 0 98 0 - 6.6-9.7 Violated in 0 structures by 0.00 A. Peak 1145 from n15no.peaks (1.72, 7.75, 116.53 ppm; 4.42 A increased from 3.93 A): 1 out of 4 assignments used, quality = 0.97: HG LEU 89 + H GLU 90 OK 97 97 100 99 1.8-4.4 3.0/1146=72, 3.0/1144=69...(6) HG3 PRO 109 - H GLU 90 far 0 65 0 - 6.9-8.0 HB3 ARG 108 - H GLU 90 far 0 96 0 - 9.4-11.9 Violated in 0 structures by 0.00 A. Peak 1146 from n15no.peaks (1.34, 7.75, 116.53 ppm; 3.96 A): 1 out of 5 assignments used, quality = 0.99: HB3 LEU 89 + H GLU 90 OK 99 99 100 99 2.4-4.0 4.3=79, 1.8/1144=72...(8) HB3 LEU 86 - H GLU 90 far 0 100 0 - 5.3-6.0 HB3 LEU 65 - H GLU 90 far 0 97 0 - 6.3-7.7 HB3 LEU 62 - H GLU 90 far 0 71 0 - 6.5-7.5 Violated in 2 structures by 0.00 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 0 63 0 - 4.6-5.5 QD2 LEU 93 - H GLU 90 far 0 90 0 - 5.5-6.7 HG LEU 73 - H GLU 90 far 0 97 0 - 8.9-12.0 Violated in 20 structures by 0.93 A. Peak 1148 from n15no.peaks (0.95, 7.75, 116.53 ppm; 4.33 A): 0 out of 4 assignments used, quality = 0.00: QD1 LEU 93 - H GLU 90 far 0 89 0 - 5.1-6.4 HG LEU 65 - H GLU 90 far 0 68 0 - 6.3-8.8 QD1 LEU 118 - H GLU 90 far 0 83 0 - 8.3-9.4 Violated in 20 structures by 1.15 A. Peak 1149 from n15no.peaks (6.92, 7.92, 119.05 ppm; 4.79 A): 0 out of 4 assignments used, quality = 0.00: QD PHE 92 - H GLN 91 far 0 100 0 - 5.9-6.3 H PHE 50 - H GLN 91 far 0 81 0 - 6.9-10.3 H LEU 96 - H GLN 91 far 0 85 0 - 9.7-10.8 HE22 GLN 59 - H GLN 91 far 0 100 0 - 10.0-11.0 Violated in 20 structures by 1.06 A. Peak 1150 from n15no.peaks (7.20, 7.92, 119.05 ppm; 4.22 A): 1 out of 2 assignments used, quality = 0.86: HZ PHE 47 + H GLN 91 OK 86 87 100 99 3.1-3.7 85=73, 3153/3155=42...(11) H LEU 86 - H GLN 91 far 0 99 0 - 7.5-8.4 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 6 assignments used, quality = 0.95: HA GLN 91 + H GLN 91 OK 95 95 100 100 2.8-2.9 3.0=100 HA PHE 92 - H GLN 91 far 0 97 0 - 4.8-5.2 HA PRO 112 - H GLN 91 far 0 100 0 - 6.4-7.5 HA GLN 59 - H GLN 91 far 0 65 0 - 7.8-9.0 HA GLN 105 - H GLN 91 far 0 98 0 - 9.4-11.2 HB3 SER 111 - H GLN 91 far 0 97 0 - 9.4-10.8 Violated in 0 structures by 0.00 A. Peak 1152 from n15no.peaks (4.20, 7.92, 119.05 ppm; 4.28 A): 0 out of 1 assignment used, quality = 0.00: HA LEU 86 - H GLN 91 far 0 93 0 - 6.1-7.0 Violated in 20 structures by 2.52 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 = 0.75: QD2 LEU 65 + H GLN 91 OK 75 100 75 100 4.2-5.7 2.1/1154=99, 3217/3.1=76...(10) HG2 ARG 44 - H GLN 91 far 0 98 0 - 7.5-11.1 Violated in 6 structures by 0.06 A. Peak 1154 from n15no.peaks (0.74, 7.92, 119.05 ppm; 4.06 A): 1 out of 5 assignments used, quality = 0.99: QD1 LEU 65 + H GLN 91 OK 99 99 100 99 2.8-3.8 2401/413=51, 3219/3.0=49...(11) QD2 LEU 89 - H GLN 91 far 0 98 0 - 4.2-5.2 QD1 LEU 87 - H GLN 91 far 0 99 0 - 6.2-6.7 QD1 LEU 84 - H GLN 91 far 0 99 0 - 8.7-9.1 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 3 assignments used, quality = 0.92: HG3 GLN 91 + H GLN 91 OK 92 95 100 97 3.8-4.6 5.1=81, 3215/1154=50...(4) HB3 LEU 62 - H GLN 91 far 0 78 0 - 5.9-6.6 Violated in 0 structures by 0.00 A. Peak 1156 from n15no.peaks (1.73, 7.92, 119.05 ppm; 3.38 A): 0 out of 5 assignments used, quality = 0.00: HG LEU 89 - H GLN 91 far 0 100 0 - 4.3-6.8 HB2 LEU 62 - H GLN 91 far 0 73 0 - 6.7-8.0 HG3 PRO 109 - H GLN 91 far 0 83 0 - 7.6-9.5 QB LEU 84 - H GLN 91 far 0 65 0 - 8.4-9.5 Violated in 20 structures by 1.80 A. Peak 1157 from n15no.peaks (2.48, 7.92, 119.05 ppm; 3.50 A): 1 out of 4 assignments used, quality = 0.88: QB GLU 90 + H GLN 91 OK 88 98 100 90 2.2-2.9 3.9=70, 1143/403=45...(4) HB3 CYS 69 - H GLN 91 far 0 63 0 - 6.3-6.9 HG2 GLN 59 - H GLN 91 far 0 78 0 - 8.8-12.1 HG3 GLN 64 - H GLN 91 far 0 100 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 1158 from n15no.peaks (3.12, 7.92, 119.05 ppm; 4.72 A increased from 4.20 A): 1 out of 3 assignments used, quality = 0.77: HB2 PHE 92 + H GLN 91 OK 77 95 95 86 4.4-4.8 4.1/413=69, 8286/1154=54 HA CYS 69 - H GLN 91 far 0 100 0 - 8.2-8.9 HD3 ARG 108 - H GLN 91 far 0 57 0 - 8.8-13.9 Violated in 2 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 5 assignments used, quality = 0.96: QG1 VAL 88 + H GLN 91 OK 96 100 98 99 4.6-5.1 8282/1154=73...(6) QD2 LEU 86 - H GLN 91 far 2 81 3 - 5.0-8.1 QD1 LEU 93 - H GLN 91 far 2 73 3 - 5.0-6.5 QD1 LEU 118 - H GLN 91 far 0 81 0 - 9.2-10.3 Violated in 3 structures by 0.01 A. Peak 1160 from n15no.peaks (1.10, 7.92, 119.05 ppm; 3.93 A): 0 out of 3 assignments used, quality = 0.00: QG2 VAL 88 - H GLN 91 far 0 97 0 - 5.0-5.7 QG1 VAL 119 - H GLN 91 far 0 99 0 - 8.8-9.7 Violated in 20 structures by 1.36 A. Peak 1161 from n15no.peaks (1.29, 6.44, 114.91 ppm; 5.14 A): 1 out of 3 assignments used, quality = 0.98: HG3 GLN 91 + HE22 GLN 91 OK 98 98 100 100 2.1-4.0 3.5=100 HB3 LEU 62 - HE22 GLN 91 far 0 68 0 - 5.3-8.6 QG2 THR 56 - HE22 GLN 91 far 0 100 0 - 6.0-9.8 Violated in 0 structures by 0.00 A. Peak 1162 from n15no.peaks (1.62, 6.44, 114.91 ppm; 5.50 A increased from 4.46 A): 2 out of 6 assignments used, quality = 0.92: QB ALA 95 + HE22 GLN 91 OK 81 99 83 99 3.6-6.4 2.9/446=78, ~447=62...(4) QG ARG 48 + HE22 GLN 91 OK 57 100 60 96 2.0-6.7 3.4/1995=65, ~414=58...(4) QB ALA 43 - HE22 GLN 91 far 0 97 0 - 9.0-11.8 QG ARG 46 - HE22 GLN 91 far 0 63 0 - 9.0-12.0 QG ARG 66 - HE22 GLN 91 far 0 63 0 - 9.3-12.9 QB ALA 95 - HE22 GLN 391 far 0 99 0 - 9.9-13.2 Violated in 0 structures by 0.00 A. Peak 1163 from n15no.peaks (1.83, 6.44, 114.91 ppm; 4.81 A): 1 out of 3 assignments used, quality = 0.99: HG2 GLN 91 + HE22 GLN 91 OK 99 99 100 100 2.1-4.0 3.5=100 HG3 PRO 112 - HE22 GLN 91 far 0 98 0 - 8.9-13.5 HG LEU 87 - HE22 GLN 91 far 0 78 0 - 9.7-12.4 Violated in 0 structures by 0.00 A. Peak 1164 from n15no.peaks (2.47, 9.15, 120.25 ppm; 4.98 A): 1 out of 7 assignments used, quality = 0.96: QB GLU 90 + H PHE 92 OK 96 100 100 97 4.3-4.8 1157/413=81, 1143/406=60...(4) HG2 GLN 59 - H PHE 92 far 0 60 0 - 6.5-9.8 HG3 GLN 59 - H PHE 92 far 0 73 0 - 7.8-8.9 HG3 GLN 59 - H PHE 392 far 0 73 0 - 8.7-10.4 HG2 GLN 59 - H PHE 392 far 0 60 0 - 9.1-10.6 HG3 GLN 64 - H PHE 92 far 0 98 0 - 9.3-10.7 HG2 GLU 113 - H PHE 92 far 0 99 0 - 9.5-12.1 Violated in 0 structures by 0.00 A. Peak 1165 from n15no.peaks (2.32, 9.15, 120.25 ppm; 5.50 A increased from 5.12 A): 1 out of 3 assignments used, quality = 0.84: HB VAL 88 + H PHE 92 OK 84 100 85 99 5.2-5.8 2.1/1169=96, 3.0/3158=71 HB2 LEU 87 - H PHE 92 far 0 100 0 - 6.8-7.5 QB GLN 107 - H PHE 92 far 0 73 0 - 10.0-11.8 Violated in 10 structures by 0.06 A. Peak 1166 from n15no.peaks (1.90, 9.15, 120.25 ppm; 5.37 A increased from 4.29 A): 2 out of 4 assignments used, quality = 0.99: QB ALA 61 + H PHE 92 OK 92 99 98 95 4.5-5.4 1598/1170=81...(4) HB3 PRO 112 + H PHE 92 OK 88 98 95 95 4.5-5.4 144/4.5=73, 3796/1169=72...(4) HB3 PRO 109 - H PHE 92 far 0 95 0 - 8.1-9.5 HG LEU 96 - H PHE 92 far 0 71 0 - 8.8-11.2 Violated in 0 structures by 0.00 A. Peak 1167 from n15no.peaks (1.72, 9.15, 120.25 ppm; 4.01 A): 0 out of 2 assignments used, quality = 0.00: HG LEU 89 - H PHE 92 far 0 89 0 - 4.9-6.7 HB3 LEU 87 - H PHE 92 far 0 71 0 - 6.6-7.0 Violated in 20 structures by 1.51 A. Peak 1168 from n15no.peaks (1.33, 9.15, 120.25 ppm; 4.60 A): 1 out of 4 assignments used, quality = 0.73: HB3 LEU 62 + H PHE 92 OK 73 85 100 85 3.8-4.6 3.0/428=65, 8197/1169=35...(5) HB3 LEU 65 - H PHE 92 far 7 90 8 - 4.5-5.6 HB3 LEU 89 - H PHE 92 far 0 100 0 - 5.2-5.7 HB3 LEU 86 - H PHE 92 far 0 100 0 - 8.8-9.5 Violated in 2 structures by 0.01 A. Peak 1169 from n15no.peaks (0.91, 9.15, 120.25 ppm; 4.34 A): 1 out of 5 assignments used, quality = 1.00: QG1 VAL 88 + H PHE 92 OK 100 100 100 100 3.6-4.1 2769=72, 8282/1170=63...(11) QD1 LEU 93 - H PHE 92 far 0 73 0 - 5.0-6.1 QD2 LEU 86 - H PHE 92 far 0 81 0 - 6.8-8.9 QD1 LEU 118 - H PHE 92 far 0 81 0 - 8.6-9.5 QG1 VAL 88 - H PHE 392 far 0 100 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 1170 from n15no.peaks (0.76, 9.15, 120.25 ppm; 3.71 A): 1 out of 4 assignments used, quality = 0.99: QD1 LEU 65 + H PHE 92 OK 99 99 100 100 2.2-2.9 2401=71, 2394/3.0=62...(14) QD2 LEU 89 - H PHE 92 far 0 76 0 - 3.9-5.0 QD1 LEU 87 - H PHE 92 far 0 81 0 - 7.5-8.1 QD1 LEU 84 - H PHE 92 far 0 81 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 1171 from n15no.peaks (0.60, 9.15, 120.25 ppm; 5.33 A increased from 4.49 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 65 + H PHE 92 OK 100 100 100 100 4.1-5.3 2.1/1170=99, 2409=99...(12) HG2 ARG 44 - H PHE 92 far 0 100 0 - 9.5-12.9 Violated in 2 structures by 0.00 A. Peak 1172 from n15no.peaks (0.29, 9.15, 120.25 ppm; 4.88 A): 0 out of 3 assignments used, quality = 0.00: QD2 LEU 62 - H PHE 92 far 0 100 0 - 5.3-6.6 QD2 LEU 62 - H PHE 392 far 0 100 0 - 7.3-8.2 QD1 LEU 73 - H PHE 92 far 0 99 0 - 9.2-11.3 Violated in 20 structures by 0.95 A. Peak 1173 from n15no.peaks (0.28, 8.13, 115.07 ppm; 5.00 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 62 - H LEU 93 far 0 100 0 - 6.9-8.1 QD2 LEU 62 - H LEU 393 far 0 100 0 - 8.4-9.3 Violated in 20 structures by 2.29 A. Peak 1174 from n15no.peaks (2.35, 7.78, 104.10 ppm; 5.10 A): 1 out of 3 assignments used, quality = 0.47: HG2 GLN 101 + H GLY 94 OK 47 73 100 64 3.8-4.7 3503/1181=37...(4) HB VAL 88 - H GLY 94 far 0 65 0 - 9.0-10.1 HG3 GLU 60 - H GLY 394 far 0 100 0 - 9.6-11.8 Violated in 0 structures by 0.00 A. Peak 1175 from n15no.peaks (2.27, 8.13, 115.07 ppm; 4.84 A): 0 out of 4 assignments used, quality = 0.00: HB2 LEU 89 - H LEU 93 far 0 100 0 - 5.5-6.9 HB VAL 119 - H LEU 93 far 0 100 0 - 7.9-9.3 HG2 PRO 58 - H LEU 93 far 0 99 0 - 8.2-9.3 HG3 GLU 85 - H LEU 93 far 0 98 0 - 10.0-13.4 Violated in 20 structures by 1.24 A. Peak 1176 from n15no.peaks (1.95, 7.78, 104.10 ppm; 3.62 A): 1 out of 5 assignments used, quality = 0.85: HB2 LEU 93 + H GLY 94 OK 85 89 100 96 2.5-3.1 1.8/1178=64, 3280=49...(6) HB3 GLN 101 - H GLY 94 far 0 100 0 - 6.5-7.0 HB VAL 104 - H GLY 94 far 0 87 0 - 7.0-9.3 HB2 LEU 65 - H GLY 94 far 0 100 0 - 7.1-9.3 HG LEU 118 - H GLY 94 far 0 95 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 1177 from n15no.peaks (1.61, 7.78, 104.10 ppm; 4.64 A increased from 4.36 A): 1 out of 3 assignments used, quality = 0.99: QB ALA 95 + H GLY 94 OK 99 99 100 100 4.3-4.4 2.9/431=89, 1725=85...(10) QG ARG 48 - H GLY 94 poor 19 96 20 - 4.2-7.6 HG12 ILE 100 - H GLY 94 far 0 60 0 - 9.0-10.3 Violated in 0 structures by 0.00 A. Peak 1178 from n15no.peaks (1.36, 7.78, 104.10 ppm; 3.96 A): 1 out of 3 assignments used, quality = 0.97: HB3 LEU 93 + H GLY 94 OK 97 98 100 99 2.7-3.7 1.8/1176=84, 3283=76...(6) HB3 LEU 65 - H GLY 94 far 0 97 0 - 7.7-9.6 HB3 LEU 89 - H GLY 94 far 0 65 0 - 8.4-9.6 Violated in 0 structures by 0.00 A. Peak 1179 from n15no.peaks (0.92, 7.78, 104.10 ppm; 4.96 A increased from 4.17 A): 1 out of 6 assignments used, quality = 0.89: QD1 LEU 93 + H GLY 94 OK 89 89 100 100 4.3-4.7 4.6=100 QG1 VAL 88 - H GLY 94 far 0 97 0 - 7.0-7.7 QD1 LEU 118 - H GLY 94 far 0 93 0 - 8.1-9.1 HB3 LEU 96 - H GLY 94 far 0 100 0 - 8.3-9.0 QG2 ILE 100 - H GLY 94 far 0 87 0 - 9.1-10.8 QD2 LEU 86 - H GLY 94 far 0 63 0 - 9.2-12.1 Violated in 0 structures by 0.00 A. Peak 1180 from n15no.peaks (0.79, 7.78, 104.10 ppm; 4.77 A increased from 4.24 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 93 + H GLY 94 OK 100 100 100 100 4.2-4.7 4.6=100 QD1 LEU 89 - H GLY 94 far 0 81 0 - 5.8-9.0 Violated in 0 structures by 0.00 A. Peak 1181 from n15no.peaks (0.55, 7.78, 104.10 ppm; 5.48 A increased from 4.87 A): 1 out of 1 assignment used, quality = 0.99: QD1 LEU 96 + H GLY 94 OK 99 99 100 100 4.2-5.4 3332/3.6=89, 1113/431=70...(10) 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 1 assignment used, quality = 0.00: HB3 ASP 120 - H LEU 96 far 0 95 0 - 8.3-11.6 Violated in 20 structures by 4.47 A. Peak 1183 from n15no.peaks (2.37, 6.93, 119.17 ppm; 4.76 A): 2 out of 7 assignments used, quality = 0.95: HG2 GLN 101 + H LEU 96 OK 82 100 83 99 3.7-4.9 3.0/1184=71...(7) HB2 PRO 58 + H LEU 96 OK 72 78 95 96 2.2-4.1 1.8/8254=61, ~3345=49...(10) HG3 GLU 60 - H LEU 396 far 0 89 0 - 5.6-10.0 QG GLN 105 - H LEU 96 far 0 60 0 - 6.6-7.7 HB2 PRO 98 - H LEU 96 far 0 63 0 - 9.4-10.4 HB2 PRO 58 - H LEU 396 far 0 78 0 - 9.4-11.4 HG3 GLU 60 - H LEU 96 far 0 89 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 1184 from n15no.peaks (2.03, 6.93, 119.17 ppm; 4.41 A): 1 out of 7 assignments used, quality = 0.59: HB2 GLN 101 + H LEU 96 OK 59 65 98 92 3.2-4.4 3.0/462=45, 3323/1188=41...(6) HG3 GLN 101 - H LEU 96 far 0 76 0 - 5.3-6.5 HB3 GLU 60 - H LEU 396 far 0 71 0 - 5.4-8.0 HB3 PRO 97 - H LEU 96 far 0 100 0 - 6.5-7.2 HB3 GLU 60 - H LEU 96 far 0 71 0 - 7.8-10.5 QB GLU 99 - H LEU 96 far 0 90 0 - 7.9-9.2 QB GLU 54 - H LEU 396 far 0 96 0 - 8.4-11.1 Violated in 1 structures by 0.01 A. Peak 1185 from n15no.peaks (1.87, 6.93, 119.17 ppm; 3.38 A): 1 out of 4 assignments used, quality = 0.90: HG LEU 96 + H LEU 96 OK 90 100 93 98 1.4-3.7 2.1/1188=56, 2.1/1189=55...(7) QB ALA 61 - H LEU 96 far 0 81 0 - 5.0-8.0 HB2 LEU 122 - H LEU 96 far 0 73 0 - 8.4-11.5 QB ALA 61 - H LEU 396 far 0 81 0 - 9.8-11.8 Violated in 2 structures by 0.04 A. Peak 1186 from n15no.peaks (1.57, 6.93, 119.17 ppm; 3.48 A): 1 out of 5 assignments used, quality = 0.58: HB2 LEU 96 + H LEU 96 OK 58 63 93 99 3.1-3.2 3.8=76, 1.8/1187=64...(9) HG12 ILE 100 - H LEU 96 far 0 100 0 - 5.0-5.9 QB ALA 63 - H LEU 396 far 0 76 0 - 7.8-10.1 HB3 LEU 122 - H LEU 96 far 0 100 0 - 9.3-12.3 QB ALA 63 - H LEU 96 far 0 76 0 - 9.7-11.8 Violated in 4 structures by 0.03 A. Peak 1187 from n15no.peaks (0.90, 6.93, 119.17 ppm; 3.77 A): 1 out of 6 assignments used, quality = 0.81: HB3 LEU 96 + H LEU 96 OK 81 90 90 100 3.2-3.7 3.8=96, 1.8/1186=81...(11) QD1 ILE 100 - H LEU 96 far 0 73 0 - 4.1-4.9 QG2 ILE 100 - H LEU 96 far 0 100 0 - 5.3-7.2 QD1 LEU 118 - H LEU 96 far 0 63 0 - 8.7-10.1 QG1 VAL 88 - H LEU 96 far 0 100 0 - 9.1-10.0 QD2 LEU 118 - H LEU 96 far 0 97 0 - 9.8-11.3 Violated in 5 structures by 0.05 A. Peak 1188 from n15no.peaks (0.54, 6.93, 119.17 ppm; 3.78 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + H LEU 96 OK 100 100 100 100 1.5-2.6 2.1/1185=78, 2.1/1189=69...(14) Violated in 0 structures by 0.00 A. Peak 1189 from n15no.peaks (-0.08, 6.93, 119.17 ppm; 3.81 A): 1 out of 2 assignments used, quality = 0.89: QD2 LEU 96 + H LEU 96 OK 89 99 90 100 1.8-3.6 2.1/1185=79, 2.1/1188=70...(16) QD2 LEU 96 - H LEU 396 far 0 99 0 - 9.0-10.7 Violated in 4 structures by 0.08 A. Peak 1190 from n15no.peaks (4.75, 9.55, 117.56 ppm; 4.16 A): 1 out of 2 assignments used, quality = 0.65: HA PRO 97 + H GLU 99 OK 65 87 100 75 4.0-4.2 2.5/465=53, 2.5/3444=41 HA HIS 51 - H GLU 99 far 0 76 0 - 8.0-11.7 Violated in 4 structures by 0.00 A. Peak 1191 from n15no.peaks (2.04, 9.55, 117.56 ppm; 3.26 A): 1 out of 7 assignments used, quality = 0.97: QB GLU 99 + H GLU 99 OK 97 98 100 99 2.1-2.8 3.3=97, 2.1/1192=49...(5) HB3 PRO 97 - H GLU 99 far 0 100 0 - 4.0-4.1 HB2 GLN 101 - H GLU 99 far 0 83 0 - 5.0-5.5 HB2 GLU 125 - H GLU 99 far 0 78 0 - 6.0-17.2 HG3 GLN 101 - H GLU 99 far 0 90 0 - 6.9-7.2 QB GLU 54 - H GLU 399 far 0 85 0 - 8.0-10.6 QB GLU 54 - H GLU 99 far 0 85 0 - 9.9-13.4 Violated in 0 structures by 0.00 A. Peak 1192 from n15no.peaks (2.36, 9.55, 117.56 ppm; 3.92 A): 1 out of 3 assignments used, quality = 0.68: QG GLU 99 + H GLU 99 OK 68 68 100 99 1.7-3.8 2.1/1191=85, 4.3=77...(5) HG2 GLN 101 - H GLU 99 far 0 97 0 - 7.3-7.6 HB2 PRO 58 - H GLU 99 far 0 60 0 - 9.4-11.7 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 6 assignments used, quality = 0.98: QD1 ILE 100 + H GLU 99 OK 95 97 100 98 4.9-5.3 3488/224=82, ~3474=63...(4) QG2 ILE 100 + H GLU 99 OK 59 98 60 99 5.1-5.7 4.0/224=84, 1613/4.3=75...(5) HB3 LEU 96 - H GLU 99 far 0 60 0 - 5.9-6.8 QD2 LEU 122 - H GLU 99 far 0 76 0 - 6.3-10.6 QQG VAL 104 - H GLU 99 far 0 85 0 - 6.6-7.3 QD1 LEU 122 - H GLU 99 far 0 78 0 - 7.0-9.3 Violated in 0 structures by 0.00 A. Peak 1194 from n15no.peaks (2.37, 7.62, 112.44 ppm; 3.26 A): 1 out of 5 assignments used, quality = 0.99: HG2 GLN 101 + HE21 GLN 101 OK 99 100 100 99 2.8-3.0 3.5=80, 3.0/1197=42...(11) QG GLN 105 - HE21 GLN 101 far 0 60 0 - 4.9-5.5 HB2 PRO 98 - HE21 GLN 101 far 0 63 0 - 6.0-6.7 HB2 PRO 58 - HE21 GLN 101 far 0 78 0 - 6.3-7.7 HG3 GLU 60 - HE21 GLN 401 far 0 89 0 - 9.9-13.2 Violated in 0 structures by 0.00 A. Peak 1195 from n15no.peaks (2.50, 7.62, 112.44 ppm; 4.51 A): 0 out of 1 assignment used, quality = 0.00: HG2 GLN 59 - HE21 GLN 101 far 0 100 0 - 9.5-11.2 Violated in 20 structures by 6.48 A. Peak 1196 from n15no.peaks (2.06, 7.62, 112.44 ppm; 3.40 A): 2 out of 5 assignments used, quality = 1.00: HB2 GLN 101 + HE21 GLN 101 OK 98 99 100 99 1.7-2.0 1.8/1197=61, 437/1194=56...(9) HG3 GLN 101 + HE21 GLN 101 OK 75 97 78 100 3.4-3.5 3.5=91, 1.8/1194=75...(10) HB3 PRO 97 - HE21 GLN 101 far 0 60 0 - 5.7-6.2 HB3 PRO 58 - HE21 GLN 101 far 0 97 0 - 6.1-7.4 QB GLU 99 - HE21 GLN 101 far 0 87 0 - 6.9-7.9 Violated in 0 structures by 0.00 A. Peak 1197 from n15no.peaks (1.97, 7.62, 112.44 ppm; 3.79 A): 1 out of 6 assignments used, quality = 0.87: HB3 GLN 101 + HE21 GLN 101 OK 87 87 100 100 2.1-2.6 3.0/1194=66, 4.5=61...(10) HB3 PRO 98 - HE21 GLN 101 far 0 83 0 - 5.0-5.7 HG LEU 93 - HE21 GLN 101 far 0 63 0 - 5.3-8.3 HB VAL 104 - HE21 GLN 101 far 0 100 0 - 7.6-8.4 HB2 ARG 103 - HE21 GLN 101 far 0 65 0 - 8.4-8.8 QB ARG 123 - HE21 GLN 101 far 0 100 0 - 9.1-12.9 Violated in 0 structures by 0.00 A. Peak 1198 from n15no.peaks (1.56, 7.62, 112.44 ppm; 4.34 A): 1 out of 3 assignments used, quality = 0.90: HB2 LEU 96 + HE21 GLN 101 OK 90 93 100 97 3.8-4.4 3364=57, 3.1/1201=52...(7) HG12 ILE 100 - HE21 GLN 101 far 0 85 0 - 4.9-6.2 HB3 LEU 122 - HE21 GLN 101 far 0 97 0 - 9.6-12.3 Violated in 4 structures by 0.01 A. Peak 1199 from n15no.peaks (1.39, 7.62, 112.44 ppm; 5.50 A increased from 4.96 A): 1 out of 2 assignments used, quality = 0.27: HB3 LEU 93 + HE21 GLN 101 OK 27 71 90 42 4.6-5.5 3320/1201=41 QB ALA 115 - HE21 GLN 101 far 0 97 0 - 8.0-8.8 Violated in 2 structures by 0.00 A. Peak 1200 from n15no.peaks (0.90, 7.62, 112.44 ppm; 5.14 A increased from 4.33 A): 1 out of 5 assignments used, quality = 0.68: QQG VAL 104 + HE21 GLN 101 OK 68 68 100 100 4.8-5.1 4093/3.5=78, 3501/475=69...(6) QD1 ILE 100 - HE21 GLN 101 far 2 87 3 - 5.2-6.5 HB3 LEU 96 - HE21 GLN 101 far 0 78 0 - 5.3-5.8 QG2 ILE 100 - HE21 GLN 101 far 0 100 0 - 6.6-7.4 QD1 LEU 122 - HE21 GLN 101 far 0 60 0 - 6.8-8.8 Violated in 1 structures by 0.00 A. Peak 1201 from n15no.peaks (0.54, 7.62, 112.44 ppm; 4.86 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + HE21 GLN 101 OK 100 100 100 100 2.9-3.7 3.1/1198=73...(12) Violated in 0 structures by 0.00 A. Peak 1202 from n15no.peaks (-0.09, 7.62, 112.44 ppm; 5.50 A increased from 5.25 A): 0 out of 1 assignment used, quality = 0.00: QD2 LEU 96 - HE21 GLN 101 poor 18 92 20 - 5.4-5.7 Violated in 19 structures by 0.20 A. Peak 1203 from n15no.peaks (2.38, 6.71, 112.45 ppm; 3.97 A increased from 3.53 A): 1 out of 4 assignments used, quality = 1.00: HG2 GLN 101 + HE22 GLN 101 OK 100 100 100 100 3.7-3.8 3.5=100 QG GLN 105 - HE22 GLN 101 far 0 76 0 - 5.2-5.8 HB2 PRO 98 - HE22 GLN 101 far 0 78 0 - 6.4-7.0 HB2 PRO 58 - HE22 GLN 101 far 0 90 0 - 7.3-8.7 Violated in 0 structures by 0.00 A. Peak 1204 from n15no.peaks (2.04, 6.71, 112.45 ppm; 3.72 A): 1 out of 4 assignments used, quality = 0.94: HB2 GLN 101 + HE22 GLN 101 OK 94 95 100 100 3.4-3.7 437/3.5=58, 4.5=58...(11) HG3 GLN 101 - HE22 GLN 101 far 0 98 0 - 4.0-4.1 HB3 PRO 97 - HE22 GLN 101 far 0 98 0 - 6.5-7.1 QB GLU 99 - HE22 GLN 101 far 0 100 0 - 8.0-9.0 Violated in 0 structures by 0.00 A. Peak 1205 from n15no.peaks (1.93, 6.71, 112.45 ppm; 4.34 A): 1 out of 2 assignments used, quality = 0.90: HB3 GLN 101 + HE22 GLN 101 OK 90 90 100 100 3.4-3.8 4.5=92, 1.8/1204=91...(9) HB2 LEU 93 - HE22 GLN 101 far 0 100 0 - 5.5-6.7 Violated in 0 structures by 0.00 A. Peak 1206 from n15no.peaks (1.56, 6.71, 112.45 ppm; 4.64 A): 0 out of 2 assignments used, quality = 0.00: HB2 LEU 96 - HE22 GLN 101 far 0 81 0 - 5.5-6.1 HG12 ILE 100 - HE22 GLN 101 far 0 96 0 - 6.6-7.8 Violated in 20 structures by 0.93 A. Peak 1207 from n15no.peaks (1.40, 6.71, 112.45 ppm; 5.45 A): 0 out of 1 assignment used, quality = 0.00: QB ALA 115 - HE22 GLN 101 far 0 100 0 - 8.4-9.4 Violated in 20 structures by 3.46 A. Peak 1208 from n15no.peaks (0.90, 6.71, 112.45 ppm; 4.92 A): 0 out of 3 assignments used, quality = 0.00: QD1 ILE 100 - HE22 GLN 101 far 0 73 0 - 6.6-7.9 HB3 LEU 96 - HE22 GLN 101 far 0 90 0 - 6.8-7.5 QG2 ILE 100 - HE22 GLN 101 far 0 100 0 - 8.0-8.7 Violated in 20 structures by 1.33 A. Peak 1209 from n15no.peaks (0.55, 6.71, 112.45 ppm; 5.28 A): 1 out of 1 assignment used, quality = 0.99: QD1 LEU 96 + HE22 GLN 101 OK 99 99 100 100 4.1-5.1 1201/1.7=89, 3503/3.5=81...(11) Violated in 0 structures by 0.00 A. Peak 1210 from n15no.peaks (1.46, 8.08, 118.45 ppm; 2.90 A): 1 out of 3 assignments used, quality = 0.96: QB ALA 102 + H ALA 102 OK 96 97 100 99 2.1-2.2 2.9=97, 1794/230=36...(6) QB ALA 55 - H ALA 402 far 0 76 0 - 7.0-8.0 HB3 LEU 118 - H ALA 102 far 0 97 0 - 9.2-10.3 Violated in 0 structures by 0.00 A. Peak 1211 from n15no.peaks (0.88, 8.08, 118.45 ppm; 4.28 A increased from 4.03 A): 1 out of 5 assignments used, quality = 0.95: QQG VAL 104 + H ALA 102 OK 95 96 100 99 4.1-4.3 3501/3.6=69, 1586/3.0=56...(8) QD2 LEU 122 - H ALA 102 far 0 90 0 - 4.8-8.2 QD1 LEU 122 - H ALA 102 far 0 92 0 - 4.9-6.3 QG2 ILE 100 - H ALA 102 far 0 90 0 - 5.4-5.9 QD1 ILE 100 - H ALA 102 far 0 100 0 - 5.7-6.4 Violated in 4 structures by 0.01 A. Peak 1212 from n15no.peaks (0.55, 8.08, 118.45 ppm; 5.49 A increased from 5.17 A): 1 out of 1 assignment used, quality = 0.93: QD1 LEU 96 + H ALA 102 OK 93 93 100 100 4.6-5.2 3331/3.6=83...(6) Violated in 0 structures by 0.00 A. Peak 1213 from n15no.peaks (2.06, 8.08, 118.45 ppm; 3.83 A increased from 3.23 A): 2 out of 6 assignments used, quality = 1.00: HB2 GLN 101 + H ALA 102 OK 100 100 100 100 3.5-3.9 1.8/1214=84, 3533=81...(8) HG3 GLN 101 + H ALA 102 OK 90 100 90 100 3.3-4.0 3.0/1214=64, 4104=55...(12) QB GLU 99 - H ALA 102 far 0 97 0 - 5.3-5.7 HB2 GLU 125 - H ALA 102 far 0 100 0 - 7.0-16.8 HB3 PRO 97 - H ALA 102 far 0 78 0 - 7.4-7.7 HB3 PRO 58 - H ALA 102 far 0 87 0 - 9.1-10.5 Violated in 0 structures by 0.00 A. Peak 1214 from n15no.peaks (1.94, 8.08, 118.45 ppm; 3.43 A): 1 out of 6 assignments used, quality = 0.94: HB3 GLN 101 + H ALA 102 OK 94 97 100 96 2.2-2.7 3530=53, 1.8/3533=52...(9) HB3 ARG 103 - H ALA 102 far 0 73 0 - 5.4-6.4 HB3 GLU 125 - H ALA 102 far 0 100 0 - 6.0-15.3 HB VAL 104 - H ALA 102 far 0 71 0 - 6.3-7.1 HG LEU 122 - H ALA 102 far 0 99 0 - 7.6-9.8 HB2 LEU 93 - H ALA 102 far 0 97 0 - 7.7-9.1 Violated in 0 structures by 0.00 A. Peak 1215 from n15no.peaks (2.39, 8.58, 118.94 ppm; 3.35 A): 1 out of 3 assignments used, quality = 0.95: QG GLN 105 + H GLN 105 OK 95 98 98 99 1.9-2.4 2.1/1216=77, 3605=74...(10) HG2 GLN 101 - H GLN 105 far 0 89 0 - 4.8-5.1 HB2 PRO 98 - H GLN 105 far 0 99 0 - 8.8-9.6 Violated in 0 structures by 0.00 A. Peak 1216 from n15no.peaks (2.10, 8.58, 118.94 ppm; 2.86 A): 1 out of 5 assignments used, quality = 0.95: QB GLN 105 + H GLN 105 OK 95 100 100 95 2.1-2.5 3.3=67, 2.1/1215=48...(8) HB2 LEU 118 - H GLN 105 far 0 76 0 - 5.5-6.6 HG2 PRO 109 - H GLN 105 far 0 99 0 - 8.3-9.1 QB GLU 114 - H GLN 105 far 0 90 0 - 9.6-10.5 HG3 PRO 97 - H GLN 105 far 0 100 0 - 9.9-11.8 Violated in 0 structures by 0.00 A. Peak 1217 from n15no.peaks (2.00, 8.58, 118.94 ppm; 3.26 A): 0 out of 6 assignments used, quality = 0.00: HG LEU 93 - H GLN 105 far 0 99 0 - 4.1-7.2 HB2 ARG 103 - H GLN 105 far 0 99 0 - 4.6-4.9 HB2 PRO 109 - H GLN 105 far 0 96 0 - 8.4-9.6 HB3 PRO 98 - H GLN 105 far 0 93 0 - 8.8-9.6 QB ARG 123 - H GLN 105 far 0 60 0 - 9.1-11.6 HB3 PRO 126 - H GLN 105 far 0 81 0 - 9.7-19.2 Violated in 20 structures by 1.01 A. Peak 1218 from n15no.peaks (1.44, 8.58, 118.94 ppm; 4.74 A increased from 4.46 A): 1 out of 2 assignments used, quality = 0.94: QB ALA 102 + H GLN 105 OK 94 97 98 99 4.5-4.7 2.1/513=92, 1794/495=70...(5) QB ALA 55 - H GLN 405 far 0 100 0 - 8.1-10.3 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 99 100 100 100 1.9-2.2 3.5=79, 2.8/637=56...(13) QD1 LEU 122 - H GLN 105 far 0 99 0 - 4.0-4.5 QD2 LEU 122 - H GLN 105 far 0 98 0 - 5.4-6.4 QG2 ILE 100 - H GLN 105 far 0 76 0 - 6.5-7.8 QD1 ILE 100 - H GLN 105 far 0 100 0 - 7.6-8.6 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 = 0.25: QD1 LEU 96 + H GLN 105 OK 25 99 25 100 5.5-5.8 3359=97, 3591/1219=97...(5) Violated in 17 structures by 0.13 A. Peak 1221 from n15no.peaks (2.38, 7.26, 110.68 ppm; 3.29 A): 2 out of 4 assignments used, quality = 0.95: QG GLN 105 + HE21 GLN 105 OK 90 90 100 100 2.1-2.3 2.3=100 HG2 GLN 101 + HE21 GLN 105 OK 52 97 93 58 2.3-3.6 ~1229=32, ~4100=15...(5) HB2 PRO 98 - HE21 GLN 105 far 0 92 0 - 6.8-8.9 HB2 PRO 58 - HE21 GLN 105 far 0 98 0 - 9.2-10.2 Violated in 0 structures by 0.00 A. Peak 1222 from n15no.peaks (2.08, 7.26, 110.68 ppm; 4.03 A): 1 out of 6 assignments used, quality = 0.97: QB GLN 105 + HE21 GLN 105 OK 97 97 100 100 2.5-4.0 4.0=100 HB2 GLN 101 - HE21 GLN 105 far 2 63 3 - 4.0-4.8 HG3 PRO 98 - HE21 GLN 105 far 0 89 0 - 7.9-10.3 HG2 PRO 109 - HE21 GLN 105 far 0 81 0 - 8.6-10.0 HG3 PRO 97 - HE21 GLN 105 far 0 92 0 - 9.1-11.3 HB3 PRO 58 - HE21 GLN 105 far 0 97 0 - 9.4-10.4 Violated in 0 structures by 0.00 A. Peak 1223 from n15no.peaks (1.43, 7.26, 110.68 ppm; 5.50 A increased from 5.10 A): 1 out of 3 assignments used, quality = 0.41: QB ALA 102 + HE21 GLN 105 OK 41 87 48 100 4.9-5.7 2.1/496=91, ~4095=77...(7) QB ALA 115 - HE21 GLN 105 far 0 76 0 - 6.4-7.5 QB ALA 55 - HE21 GLN 405 far 0 100 0 - 9.2-10.7 Violated in 15 structures by 0.07 A. Peak 1224 from n15no.peaks (0.92, 7.26, 110.68 ppm; 4.38 A): 1 out of 5 assignments used, quality = 0.88: QD1 LEU 93 + HE21 GLN 105 OK 88 89 100 100 2.3-3.8 3599/2.3=81, 1230/1.7=70...(8) QD1 LEU 118 - HE21 GLN 105 far 0 93 0 - 6.3-7.8 QG2 ILE 100 - HE21 GLN 105 far 0 87 0 - 7.3-9.1 QD2 LEU 118 - HE21 GLN 105 far 0 100 0 - 8.4-10.1 HB3 LEU 96 - HE21 GLN 105 far 0 100 0 - 8.6-9.4 Violated in 0 structures by 0.00 A. Peak 1226 from n15no.peaks (2.09, 8.07, 106.66 ppm; 4.50 A): 1 out of 5 assignments used, quality = 1.00: QB GLN 105 + H GLY 106 OK 100 100 100 100 2.8-2.9 3.7=100 HB2 LEU 118 - H GLY 106 far 0 60 0 - 6.0-7.5 HG2 PRO 109 - H GLY 106 far 0 93 0 - 8.8-9.6 QG PRO 126 - H GLY 106 far 0 73 0 - 8.9-17.1 QB GLU 114 - H GLY 106 far 0 78 0 - 9.8-10.6 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 2 assignments used, quality = 0.76: QG GLN 105 + H GLY 106 OK 76 76 100 100 4.1-4.3 4.7=100 HG2 GLN 101 - H GLY 106 far 0 100 0 - 7.5-7.9 Violated in 0 structures by 0.00 A. Peak 1228 from n15no.peaks (2.38, 6.70, 110.68 ppm; 3.72 A): 1 out of 4 assignments used, quality = 0.90: QG GLN 105 + HE22 GLN 105 OK 90 90 100 100 3.2-3.2 2.3=100 HG2 GLN 101 - HE22 GLN 105 far 7 97 8 - 2.7-4.8 HB2 PRO 98 - HE22 GLN 105 far 0 92 0 - 8.0-9.8 HB2 PRO 58 - HE22 GLN 105 far 0 98 0 - 9.0-10.9 Violated in 0 structures by 0.00 A. Peak 1229 from n15no.peaks (2.06, 6.70, 110.68 ppm; 4.30 A): 1 out of 3 assignments used, quality = 0.69: HG3 GLN 101 + HE22 GLN 105 OK 69 97 100 71 2.6-3.7 4100=44, 4087/2.3=30, ~1221=26 HB2 GLN 101 - HE22 GLN 105 far 0 99 0 - 5.0-6.3 HB3 PRO 58 - HE22 GLN 105 far 0 97 0 - 9.6-11.3 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 6 assignments used, quality = 0.89: QD1 LEU 93 + HE22 GLN 105 OK 89 89 100 100 2.1-4.0 3599/2.3=88, 1224/1.7=86...(8) QD1 LEU 118 - HE22 GLN 105 far 0 93 0 - 5.9-8.5 QG2 ILE 100 - HE22 GLN 105 far 0 87 0 - 7.9-10.5 QD2 LEU 118 - HE22 GLN 105 far 0 100 0 - 8.1-10.9 HB3 LEU 96 - HE22 GLN 105 far 0 100 0 - 8.7-10.8 QD2 LEU 86 - HE22 GLN 105 far 0 63 0 - 9.2-13.4 Violated in 0 structures by 0.00 A. Peak 1231 from n15no.peaks (0.80, 6.70, 110.68 ppm; 5.50 A increased from 5.03 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 93 + HE22 GLN 105 OK 100 100 100 100 3.6-5.5 2.1/1230=92, 1342/1.7=82...(9) QD1 LEU 89 - HE22 GLN 105 far 0 93 0 - 6.2-10.3 Violated in 1 structures by 0.00 A. Peak 1232 from n15no.peaks (2.43, 7.46, 118.05 ppm; 3.99 A increased from 3.55 A): 1 out of 1 assignment used, quality = 0.99: QG GLN 107 + H GLN 107 OK 99 99 100 99 2.0-3.9 2.1/1233=88, 4.3=80...(7) Violated in 0 structures by 0.00 A. Peak 1233 from n15no.peaks (2.32, 7.46, 118.05 ppm; 3.20 A): 1 out of 2 assignments used, quality = 0.71: QB GLN 107 + H GLN 107 OK 71 73 100 97 2.1-3.1 3.3=95, 2.1/1232=45, 3935/3920=9 QG GLU 125 - H GLN 107 far 0 85 0 - 9.0-16.0 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 - 4.3-5.6 HG LEU 93 - H GLN 107 far 0 81 0 - 5.8-7.9 HB2 ARG 103 - H GLN 107 far 0 83 0 - 6.6-7.6 HB2 PRO 109 - H GLN 107 far 0 92 0 - 6.9-7.3 HB3 GLN 101 - H GLN 107 far 0 71 0 - 8.9-9.8 Violated in 20 structures by 1.73 A. Peak 1235 from n15no.peaks (0.90, 7.46, 118.05 ppm; 3.96 A): 1 out of 4 assignments used, quality = 0.59: QQG VAL 104 + H GLN 107 OK 59 68 98 88 3.3-3.6 2.3/528=63, 3.5/509=37...(7) QD1 LEU 122 - H GLN 107 far 0 60 0 - 4.4-5.7 QD2 LEU 118 - H GLN 107 far 0 89 0 - 5.6-6.3 QG2 ILE 100 - H GLN 107 far 0 100 0 - 8.9-10.5 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 2.2-3.4 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 - 5.0-13.3 HB2 PRO 126 - HE21 GLN 107 far 0 87 0 - 7.1-19.1 QG GLU 99 - HE21 GLN 107 far 0 99 0 - 10.0-12.1 Violated in 20 structures by 3.88 A. Peak 1238 from n15no.peaks (1.98, 7.49, 112.33 ppm; 5.00 A increased from 4.21 A): 1 out of 7 assignments used, quality = 0.97: HB VAL 104 + HE21 GLN 107 OK 97 97 100 100 3.9-4.9 1243/1.7=78, 3.0/489=78...(8) HB2 ARG 103 - HE21 GLN 107 far 12 83 15 - 4.2-6.4 HB2 PRO 109 - HE21 GLN 107 far 0 92 0 - 6.6-8.0 HG LEU 93 - HE21 GLN 107 far 0 81 0 - 7.0-10.2 HB3 PRO 126 - HE21 GLN 107 far 0 99 0 - 7.0-17.7 QB ARG 123 - HE21 GLN 107 far 0 100 0 - 8.4-10.4 HB3 GLN 101 - HE21 GLN 107 far 0 71 0 - 9.8-11.2 Violated in 1 structures by 0.00 A. Peak 1239 from n15no.peaks (1.46, 7.49, 112.33 ppm; 4.93 A): 1 out of 3 assignments used, quality = 0.97: HB3 LEU 118 + HE21 GLN 107 OK 97 97 100 100 2.4-3.6 3.1/3915=73, 3.0/507=68...(11) QB ALA 102 - HE21 GLN 107 far 0 97 0 - 7.4-8.8 QB ALA 55 - HE21 GLN 407 far 0 76 0 - 7.9-11.5 Violated in 0 structures by 0.00 A. Peak 1240 from n15no.peaks (0.90, 7.49, 112.33 ppm; 3.77 A): 1 out of 5 assignments used, quality = 0.25: QQG VAL 104 + HE21 GLN 107 OK 25 68 38 98 2.5-4.4 2.3/489=54, 1.9/1238=42...(11) QD2 LEU 118 - HE21 GLN 107 far 13 89 15 - 3.5-4.4 QD1 LEU 122 - HE21 GLN 107 lone 10 60 98 17 1.8-3.3 452/489=9, 456/1238=6, 3.9/508=2 QG2 ILE 100 - HE21 GLN 107 far 0 100 0 - 6.8-9.1 QD1 ILE 100 - HE21 GLN 107 far 0 87 0 - 8.7-10.3 Violated in 15 structures by 0.32 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 - 5.5-14.4 HB2 PRO 126 - HE22 GLN 107 far 0 87 0 - 7.5-20.6 QG GLU 99 - HE22 GLN 107 far 0 99 0 - 9.7-12.2 Violated in 20 structures by 4.11 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 2.1-3.4 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): 1 out of 7 assignments used, quality = 0.97: HB VAL 104 + HE22 GLN 107 OK 97 97 100 100 4.2-5.2 1238/1.7=84, 3.0/488=79...(9) HB2 ARG 103 - HE22 GLN 107 lone 0 83 28 1 4.6-6.2 HB2 PRO 109 - HE22 GLN 107 far 0 92 0 - 6.8-8.5 HG LEU 93 - HE22 GLN 107 far 0 81 0 - 7.0-9.6 HB3 PRO 126 - HE22 GLN 107 far 0 99 0 - 8.3-19.3 QB ARG 123 - HE22 GLN 107 far 0 100 0 - 8.8-11.3 HB3 GLN 101 - HE22 GLN 107 far 0 71 0 - 9.5-10.5 Violated in 1 structures by 0.00 A. Peak 1244 from n15no.peaks (0.90, 6.90, 112.33 ppm; 4.33 A increased from 3.85 A): 1 out of 4 assignments used, quality = 0.61: QD1 LEU 118 + HE22 GLN 107 OK 61 63 98 100 2.7-4.2 3618/2.3=73, ~3915=51...(10) QD2 LEU 118 - HE22 GLN 107 far 14 97 15 - 4.3-5.2 QG2 ILE 100 - HE22 GLN 107 far 0 100 0 - 6.9-9.2 QD1 ILE 100 - HE22 GLN 107 far 0 73 0 - 9.4-10.7 Violated in 0 structures by 0.00 A. Peak 1245 from n15no.peaks (2.42, 8.02, 116.42 ppm; 4.85 A): 1 out of 2 assignments used, quality = 0.95: QG GLN 107 + H ARG 108 OK 95 95 100 100 2.9-4.0 4.3=100 QG GLN 105 - H ARG 108 far 0 71 0 - 8.6-9.1 Violated in 0 structures by 0.00 A. Peak 1246 from n15no.peaks (2.33, 8.02, 116.42 ppm; 4.34 A): 0 out of 0 assignments used, quality = 0.00: Peak 1247 from n15no.peaks (2.12, 8.02, 116.42 ppm; 4.89 A): 0 out of 4 assignments used, quality = 0.00: HG2 PRO 109 - H ARG 108 far 0 83 0 - 5.6-6.3 QB GLU 114 - H ARG 108 far 0 96 0 - 6.3-6.7 HB2 LEU 118 - H ARG 108 far 0 100 0 - 6.7-7.8 QG GLU 90 - H ARG 108 far 0 93 0 - 8.3-11.0 Violated in 20 structures by 0.53 A. Peak 1248 from n15no.peaks (1.92, 8.02, 116.42 ppm; 4.04 A): 0 out of 3 assignments used, quality = 0.00: HG LEU 118 - H ARG 108 far 0 93 0 - 6.3-7.3 HG LEU 122 - H ARG 108 far 0 93 0 - 9.0-11.6 HB2 LEU 93 - H ARG 108 far 0 97 0 - 9.7-11.1 Violated in 20 structures by 2.68 A. Peak 1249 from n15no.peaks (1.78, 8.02, 116.42 ppm; 4.07 A): 1 out of 2 assignments used, quality = 0.95: HB2 ARG 108 + H ARG 108 OK 95 95 100 100 2.4-3.4 4.0=100 HG3 PRO 109 - H ARG 108 far 0 63 0 - 5.2-6.1 Violated in 0 structures by 0.00 A. Peak 1250 from n15no.peaks (1.58, 8.02, 116.42 ppm; 3.79 A): 0 out of 0 assignments used, quality = 0.00: Peak 1251 from n15no.peaks (0.91, 8.02, 116.42 ppm; 4.84 A): 1 out of 3 assignments used, quality = 0.78: QD1 LEU 118 + H ARG 108 OK 78 81 100 97 3.3-4.2 3618/4.3=66, 3935/4.0=60...(5) QD2 LEU 118 - H ARG 108 far 15 100 15 - 4.8-5.7 QD1 LEU 93 - H ARG 108 far 0 73 0 - 5.5-6.7 Violated in 0 structures by 0.00 A. Peak 1252 from n15no.peaks (2.38, 8.92, 107.40 ppm; 5.50 A increased from 5.04 A): 1 out of 3 assignments used, quality = 0.47: HG2 GLU 114 + H GLY 110 OK 47 95 50 100 5.5-5.7 2.5/3861=88, 3868/537=72...(6) QG GLN 105 - H GLY 110 far 0 76 0 - 9.0-10.2 HG2 GLU 85 - H GLY 110 far 0 95 0 - 9.4-11.6 Violated in 20 structures by 0.13 A. Peak 1253 from n15no.peaks (2.24, 8.92, 107.40 ppm; 5.50 A increased from 4.58 A): 1 out of 4 assignments used, quality = 0.48: HB2 LEU 89 + H GLY 110 OK 48 71 73 94 4.4-5.8 3.1/1258=79, ~3713=48, ~3715=48 HG3 GLU 114 - H GLY 110 far 0 60 0 - 6.1-7.1 HG3 GLU 113 - H GLY 110 far 0 89 0 - 7.8-9.7 HG3 GLU 85 - H GLY 110 far 0 87 0 - 8.2-12.3 Violated in 6 structures by 0.07 A. Peak 1254 from n15no.peaks (2.11, 8.92, 107.40 ppm; 3.76 A): 1 out of 8 assignments used, quality = 0.93: HG2 PRO 109 + H GLY 110 OK 93 99 100 93 1.7-1.9 2.3/1255=59, 1.8/1256=47...(6) QB GLU 114 - H GLY 110 far 0 100 0 - 3.9-4.6 QG GLU 90 - H GLY 110 far 0 63 0 - 4.6-7.9 HB2 LEU 118 - H GLY 110 far 0 98 0 - 7.7-8.6 QB GLU 85 - H GLY 110 far 0 97 0 - 7.7-9.9 QB GLN 105 - H GLY 110 far 0 89 0 - 9.0-10.2 HB2 PRO 112 - H GLY 110 far 0 93 0 - 9.0-9.1 QB GLU 67 - H GLY 410 far 0 97 0 - 9.7-13.4 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 5 assignments used, quality = 0.65: HB3 PRO 109 + H GLY 110 OK 65 65 100 100 2.5-2.9 4.1=100 HG LEU 118 - H GLY 110 far 0 81 0 - 6.1-7.0 HB2 LEU 93 - H GLY 110 far 0 89 0 - 7.0-8.7 HB3 PRO 112 - H GLY 110 far 0 100 0 - 8.1-8.4 HB3 GLU 113 - H GLY 110 far 0 100 0 - 9.0-10.1 Violated in 0 structures by 0.00 A. Peak 1256 from n15no.peaks (1.77, 8.92, 107.40 ppm; 4.80 A): 1 out of 3 assignments used, quality = 0.81: HG3 PRO 109 + H GLY 110 OK 81 81 100 100 3.4-3.6 1.8/1254=97, 2.3/1255=87...(9) HB2 ARG 108 - H GLY 110 far 5 99 5 - 4.7-6.2 HB2 LEU 86 - H GLY 110 far 0 100 0 - 7.0-9.1 Violated in 0 structures by 0.00 A. Peak 1257 from n15no.peaks (0.91, 8.92, 107.40 ppm; 5.33 A): 2 out of 5 assignments used, quality = 0.86: QD1 LEU 118 + H GLY 110 OK 81 81 100 100 4.5-5.0 3689/4.1=89, 3685/4.1=77...(7) QD1 LEU 93 + H GLY 110 OK 27 73 83 44 4.4-5.6 3270/1256=41, 3252/1692=4 QD2 LEU 118 - H GLY 110 far 0 100 0 - 5.9-6.7 QD2 LEU 86 - H GLY 110 far 0 81 0 - 6.2-7.7 QG1 VAL 88 - H GLY 110 far 0 100 0 - 8.0-8.8 Violated in 0 structures by 0.00 A. Peak 1258 from n15no.peaks (0.81, 8.92, 107.40 ppm; 4.84 A): 1 out of 2 assignments used, quality = 0.98: QD1 LEU 89 + H GLY 110 OK 98 99 100 99 2.0-3.6 3194/537=71, 3713/3.0=68...(5) QD2 LEU 93 - H GLY 110 far 5 97 5 - 4.8-5.6 Violated in 0 structures by 0.00 A. Peak 1259 from n15no.peaks (2.39, 7.45, 111.47 ppm; 4.71 A increased from 4.18 A): 1 out of 2 assignments used, quality = 1.00: HG2 GLU 114 + H SER 111 OK 100 100 100 100 3.5-4.7 2.5/3857=91, 3868=90...(6) HG2 GLU 85 - H SER 111 far 0 100 0 - 7.3-9.8 Violated in 2 structures by 0.00 A. Peak 1260 from n15no.peaks (2.11, 7.45, 111.47 ppm; 3.10 A): 2 out of 9 assignments used, quality = 0.94: HG2 PRO 109 + H SER 111 OK 91 99 100 92 2.6-3.1 2.3/1261=43, 1254/537=36...(9) QB GLU 114 + H SER 111 OK 36 100 38 97 2.8-3.7 3857=66, 1282/566=33...(11) QG GLU 90 - H SER 111 far 0 63 0 - 5.3-8.9 QB GLU 85 - H SER 111 far 0 97 0 - 6.2-8.4 HB2 PRO 112 - H SER 111 far 0 93 0 - 7.0-7.1 QB GLU 67 - H SER 411 far 0 97 0 - 7.9-11.6 HB2 LEU 118 - H SER 111 far 0 98 0 - 7.9-8.9 HB3 GLN 64 - H SER 411 far 0 60 0 - 9.4-11.1 QB GLN 59 - H SER 111 far 0 100 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 1261 from n15no.peaks (1.89, 7.45, 111.47 ppm; 3.86 A): 1 out of 3 assignments used, quality = 1.00: HB3 PRO 109 + H SER 111 OK 100 100 100 100 2.2-2.5 2.3/1260=59, 2.3/1262=53...(15) HB3 PRO 112 - H SER 111 far 0 78 0 - 6.3-6.6 QB ARG 66 - H SER 411 far 0 71 0 - 8.7-11.8 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 4 assignments used, quality = 0.81: HG3 PRO 109 + H SER 111 OK 81 81 100 100 4.0-4.3 2.3/1261=84, 1.8/1260=71...(11) HB2 ARG 108 - H SER 111 far 0 99 0 - 6.9-8.4 HB2 LEU 86 - H SER 111 far 0 100 0 - 7.1-9.0 HB2 LEU 62 - H SER 111 far 0 89 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 1263 from n15no.peaks (1.42, 7.45, 111.47 ppm; 4.47 A): 1 out of 2 assignments used, quality = 0.90: QB ALA 115 + H SER 111 OK 90 90 100 99 3.2-4.0 1284/566=74...(10) HG LEU 62 - H SER 111 far 0 63 0 - 8.6-11.5 Violated in 0 structures by 0.00 A. Peak 1264 from n15no.peaks (0.79, 7.45, 111.47 ppm; 3.73 A): 1 out of 2 assignments used, quality = 0.71: QD1 LEU 89 + H SER 111 OK 71 81 90 98 2.5-3.8 3737/3.0=55, 3194=53...(8) QD2 LEU 93 - H SER 111 far 0 100 0 - 5.0-6.1 Violated in 4 structures by 0.02 A. Peak 1265 from n15no.peaks (0.92, 7.45, 111.47 ppm; 5.50 A increased from 4.62 A): 1 out of 5 assignments used, quality = 0.58: QD1 LEU 118 + H SER 111 OK 58 93 63 100 5.1-5.7 3685/1261=79...(9) QD1 LEU 93 - H SER 111 far 7 89 8 - 5.3-6.9 QD2 LEU 86 - H SER 111 far 0 63 0 - 5.7-7.2 QD2 LEU 118 - H SER 111 far 0 100 0 - 6.0-6.8 QG1 VAL 88 - H SER 111 far 0 97 0 - 6.5-7.3 Violated in 15 structures by 0.08 A. Peak 1266 from n15no.peaks (2.48, 8.93, 117.42 ppm; 3.81 A): 1 out of 5 assignments used, quality = 0.92: HG2 GLU 113 + H GLU 113 OK 92 92 100 100 1.6-3.5 1.8/1267=79, 3818=68...(9) HG3 GLN 64 - H GLU 413 far 0 100 0 - 4.6-6.2 HG2 GLN 59 - H GLU 113 far 0 78 0 - 6.6-10.0 QB GLU 90 - H GLU 113 far 0 98 0 - 9.4-10.0 HG2 GLN 59 - H GLU 413 far 0 78 0 - 10.0-12.9 Violated in 0 structures by 0.00 A. Peak 1267 from n15no.peaks (2.23, 8.93, 117.42 ppm; 3.63 A): 1 out of 2 assignments used, quality = 1.00: HG3 GLU 113 + H GLU 113 OK 100 100 100 100 1.5-2.9 1.8/1266=68, 3820=67...(10) HG3 GLU 67 - H GLU 413 far 0 65 0 - 7.1-10.6 Violated in 0 structures by 0.00 A. Peak 1268 from n15no.peaks (2.04, 8.93, 117.42 ppm; 3.18 A): 1 out of 2 assignments used, quality = 0.59: HB2 GLU 113 + H GLU 113 OK 59 65 93 98 2.7-3.0 1.8/1269=55, 4.0=49...(10) HG LEU 68 - H GLU 413 far 0 100 0 - 8.2-12.8 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): 1 out of 6 assignments used, quality = 0.96: HB3 GLU 113 + H GLU 113 OK 96 96 100 100 3.2-3.6 3827=91, 1.8/1268=87...(9) HB3 PRO 112 - H GLU 113 far 0 100 0 - 4.0-4.4 HB3 PRO 109 - H GLU 113 far 0 83 0 - 5.0-5.9 HG LEU 118 - H GLU 113 far 0 63 0 - 7.7-8.2 QB ALA 61 - H GLU 413 far 0 95 0 - 7.8-9.1 HB2 LEU 93 - H GLU 113 far 0 73 0 - 9.3-11.1 Violated in 0 structures by 0.00 A. Peak 1270 from n15no.peaks (1.39, 8.93, 117.42 ppm; 4.76 A): 1 out of 3 assignments used, quality = 0.96: QB ALA 115 + H GLU 113 OK 96 97 100 100 4.0-4.7 3742/3.5=76, 2.9/564=72...(8) HG LEU 62 - H GLU 113 far 0 100 0 - 5.9-8.5 HG LEU 62 - H GLU 413 far 0 100 0 - 6.7-9.2 Violated in 0 structures by 0.00 A. Peak 1271 from n15no.peaks (1.26, 8.93, 117.42 ppm; 5.50 A increased from 4.72 A): 1 out of 2 assignments used, quality = 0.89: QB ALA 116 + H GLU 113 OK 89 97 93 100 4.6-5.6 1663=97, 3842/3.0=92...(8) QG2 THR 56 - H GLU 413 far 0 71 0 - 10.0-12.3 Violated in 2 structures by 0.01 A. Peak 1272 from n15no.peaks (0.88, 8.93, 117.42 ppm; 5.01 A): 0 out of 2 assignments used, quality = 0.00: QQG VAL 104 - H GLU 113 far 0 100 0 - 7.3-8.5 QD2 LEU 86 - H GLU 113 far 0 95 0 - 7.5-8.5 Violated in 20 structures by 2.19 A. Peak 1273 from n15no.peaks (0.77, 8.93, 117.42 ppm; 5.14 A): 0 out of 3 assignments used, quality = 0.00: QD1 LEU 65 - H GLU 113 far 0 93 0 - 7.7-8.8 QD1 LEU 65 - H GLU 413 far 0 93 0 - 8.2-9.3 QD1 LEU 84 - H GLU 413 far 0 63 0 - 8.8-12.5 Violated in 20 structures by 2.41 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 4.4-5.4 2307=87, 2274/3.9=85...(11) QD1 LEU 62 - H GLU 413 far 0 100 0 - 7.1-7.7 Violated in 0 structures by 0.00 A. Peak 1275 from n15no.peaks (0.29, 8.93, 117.42 ppm; 5.50 A increased from 4.84 A): 2 out of 2 assignments used, quality = 0.70: QD2 LEU 62 + H GLU 413 OK 56 98 58 99 5.0-6.0 3834/3820=62, 2316=60...(8) QD2 LEU 62 + H GLU 113 OK 32 98 33 100 5.3-6.9 2265/3.9=86, 2.1/1274=79...(7) Violated in 0 structures by 0.00 A. Peak 1276 from n15no.peaks (2.41, 7.83, 120.84 ppm; 3.63 A increased from 3.42 A): 1 out of 4 assignments used, quality = 0.78: HG2 GLU 114 + H GLU 114 OK 78 78 100 100 2.0-3.5 2.5/1277=77, 3869=74...(9) HG2 GLU 60 - H GLU 414 far 0 99 0 - 7.1-8.8 HG2 GLU 85 - H GLU 114 far 0 78 0 - 7.7-10.5 QG GLN 107 - H GLU 114 far 0 68 0 - 8.2-10.3 Violated in 0 structures by 0.00 A. Peak 1277 from n15no.peaks (2.10, 7.83, 120.84 ppm; 2.91 A): 1 out of 9 assignments used, quality = 0.87: QB GLU 114 + H GLU 114 OK 87 90 100 97 2.3-2.7 3.4=63, 1282/534=42...(10) QB GLU 67 - H GLU 414 far 0 73 0 - 4.8-9.1 HB2 PRO 112 - H GLU 114 far 0 100 0 - 5.3-5.9 HG2 PRO 109 - H GLU 114 far 0 99 0 - 5.6-6.0 QB GLU 85 - H GLU 114 far 0 71 0 - 7.6-9.6 HB2 LEU 118 - H GLU 114 far 0 76 0 - 7.6-8.4 QB GLN 59 - H GLU 114 far 0 96 0 - 8.3-9.3 HB2 GLU 60 - H GLU 414 far 0 63 0 - 8.9-11.1 QB GLN 59 - H GLU 414 far 0 96 0 - 9.1-10.8 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): 1 out of 6 assignments used, quality = 0.67: QD2 LEU 118 + H GLU 114 OK 67 89 78 98 5.3-5.7 3882/3.0=89, 3917/534=54...(4) QQG VAL 104 - H GLU 114 far 0 68 0 - 6.5-7.4 QG1 VAL 88 - H GLU 114 far 0 98 0 - 7.1-7.8 QD2 LEU 86 - H GLU 114 far 0 99 0 - 8.2-9.4 QG1 VAL 88 - H GLU 414 far 0 98 0 - 9.0-10.1 QD1 LEU 122 - H GLU 114 far 0 60 0 - 9.4-10.3 Violated in 17 structures by 0.07 A. Peak 1279 from n15no.peaks (0.76, 7.83, 120.84 ppm; 5.19 A increased from 4.61 A): 1 out of 3 assignments used, quality = 0.76: QD2 LEU 89 + H GLU 114 OK 76 76 100 100 4.6-5.0 1287/534=89...(4) QD1 LEU 65 - H GLU 114 far 0 99 0 - 9.3-10.2 QD1 LEU 65 - H GLU 414 far 0 99 0 - 9.5-10.6 Violated in 0 structures by 0.00 A. Peak 1280 from n15no.peaks (1.91, 7.83, 120.84 ppm; 4.01 A increased from 3.38 A): 2 out of 6 assignments used, quality = 0.99: HB3 GLU 113 + H GLU 114 OK 97 100 98 100 3.0-3.9 4.2=85, 1.8/3828=78...(5) HB3 PRO 109 + H GLU 114 OK 62 65 100 95 3.5-3.9 1283/534=60...(6) HG LEU 118 - H GLU 114 far 0 81 0 - 5.6-6.1 HB3 PRO 112 - H GLU 114 far 0 100 0 - 5.9-6.5 QB ALA 61 - H GLU 414 far 0 83 0 - 8.5-9.9 HB2 LEU 93 - H GLU 114 far 0 89 0 - 9.3-11.0 Violated in 0 structures by 0.00 A. Peak 1281 from n15no.peaks (2.40, 7.95, 121.30 ppm; 4.87 A increased from 4.10 A): 1 out of 5 assignments used, quality = 0.92: HG2 GLU 114 + H ALA 115 OK 92 92 100 100 3.5-4.8 2.5/1282=97, 1276/534=85...(11) HG2 GLU 60 - H ALA 415 far 0 100 0 - 7.2-8.5 HG2 GLU 85 - H ALA 115 far 0 92 0 - 8.6-11.1 QG GLN 105 - H ALA 115 far 0 100 0 - 9.5-10.7 HB2 PRO 58 - H ALA 115 far 0 96 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 1282 from n15no.peaks (2.10, 7.95, 121.30 ppm; 3.14 A): 1 out of 9 assignments used, quality = 0.97: QB GLU 114 + H ALA 115 OK 97 98 100 99 2.3-2.8 3859=65, 1277/534=53...(13) HG2 PRO 109 - H ALA 115 far 0 100 0 - 3.6-4.3 HB2 PRO 112 - H ALA 115 far 0 99 0 - 5.3-6.0 HB2 LEU 118 - H ALA 115 far 0 90 0 - 5.4-6.6 QB GLU 67 - H ALA 415 far 0 89 0 - 6.9-11.2 QB GLN 59 - H ALA 115 far 0 100 0 - 7.8-8.7 QB GLU 85 - H ALA 115 far 0 87 0 - 8.3-10.2 HB2 GLU 60 - H ALA 415 far 0 81 0 - 8.7-10.4 QB GLN 59 - H ALA 415 far 0 100 0 - 9.0-10.2 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 5 assignments used, quality = 0.94: HB3 PRO 109 + H ALA 115 OK 94 95 100 100 2.2-2.8 1.8/3704=63, 1683/2.9=53...(17) HB3 GLU 113 - H ALA 115 far 0 85 0 - 5.1-6.1 HB3 PRO 112 - H ALA 115 far 0 98 0 - 5.6-6.1 QB ALA 61 - H ALA 415 far 0 99 0 - 9.3-10.2 HG LEU 96 - H ALA 115 far 0 71 0 - 9.6-11.0 Violated in 0 structures by 0.00 A. Peak 1284 from n15no.peaks (1.42, 7.95, 121.30 ppm; 2.83 A): 1 out of 4 assignments used, quality = 0.89: QB ALA 115 + H ALA 115 OK 89 90 100 99 2.0-2.1 2.9=90, 3.7/565=31...(13) HG LEU 62 - H ALA 115 far 0 63 0 - 7.4-10.4 HG LEU 62 - H ALA 415 far 0 63 0 - 8.7-11.9 QB ALA 55 - H ALA 415 far 0 96 0 - 9.6-13.7 Violated in 0 structures by 0.00 A. Peak 1285 from n15no.peaks (1.26, 7.95, 121.30 ppm; 4.72 A increased from 3.77 A): 1 out of 2 assignments used, quality = 0.88: QB ALA 116 + H ALA 115 OK 88 89 100 100 4.4-4.6 2.9/565=91, 4.6/1284=68...(7) QG2 THR 56 - H ALA 415 far 0 85 0 - 9.4-11.3 Violated in 0 structures by 0.00 A. Peak 1286 from n15no.peaks (0.91, 7.95, 121.30 ppm; 4.85 A increased from 4.08 A): 2 out of 7 assignments used, quality = 1.00: QD2 LEU 118 + H ALA 115 OK 100 100 100 100 4.5-4.8 2.1/3913=82, 3937/3.0=80...(11) QD1 LEU 118 + H ALA 115 OK 81 81 100 100 3.9-4.7 3884/3.0=90, 2.1/3913=82...(14) QD1 LEU 93 - H ALA 115 far 0 73 0 - 5.4-6.6 QG1 VAL 88 - H ALA 115 far 0 100 0 - 6.8-7.5 QD2 LEU 86 - H ALA 115 far 0 81 0 - 8.4-9.6 QG1 VAL 88 - H ALA 415 far 0 100 0 - 9.8-10.8 QG2 ILE 100 - H ALA 115 far 0 97 0 - 9.9-12.6 Violated in 0 structures by 0.00 A. Peak 1287 from n15no.peaks (0.76, 7.95, 121.30 ppm; 3.93 A increased from 3.70 A): 1 out of 2 assignments used, quality = 0.73: QD2 LEU 89 + H ALA 115 OK 73 76 100 97 3.0-3.9 1680/2.9=78...(7) QD1 LEU 65 - H ALA 115 far 0 99 0 - 8.3-9.2 Violated in 0 structures by 0.00 A. Peak 1288 from n15no.peaks (0.49, 7.95, 121.30 ppm; 4.79 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 62 - H ALA 115 far 0 100 0 - 6.1-7.0 QD1 LEU 62 - H ALA 415 far 0 100 0 - 8.7-9.6 Violated in 20 structures by 1.57 A. Peak 1289 from n15no.peaks (2.78, 7.76, 120.22 ppm; 5.50 A increased from 4.69 A): 1 out of 2 assignments used, quality = 0.73: HB2 ASP 120 + H ALA 117 OK 73 73 100 99 4.8-5.4 ~1485=75, 3900/2.9=71...(4) QB TYR 52 - H ALA 417 far 0 100 0 - 8.5-10.4 Violated in 0 structures by 0.00 A. Peak 1290 from n15no.peaks (2.40, 7.76, 120.22 ppm; 5.20 A increased from 4.89 A): 1 out of 5 assignments used, quality = 0.37: HG2 GLU 60 + H ALA 417 OK 37 99 95 40 4.0-5.3 1622/3.6=33, 156/130=9 HG2 GLU 114 - H ALA 117 far 0 99 0 - 6.4-7.1 HG2 GLU 67 - H ALA 417 far 0 73 0 - 7.1-11.5 HB2 PRO 58 - H ALA 117 far 0 100 0 - 9.1-9.5 HG2 GLN 101 - H ALA 117 far 0 73 0 - 9.9-11.3 Violated in 3 structures by 0.01 A. Peak 1291 from n15no.peaks (2.24, 7.76, 120.22 ppm; 4.41 A): 0 out of 6 assignments used, quality = 0.00: HB VAL 119 - H ALA 117 far 0 60 0 - 5.0-7.7 HG3 GLU 114 - H ALA 117 far 0 60 0 - 5.6-6.5 HG3 GLU 113 - H ALA 117 far 0 89 0 - 7.0-7.6 HB2 LEU 89 - H ALA 117 far 0 71 0 - 8.1-10.6 HG3 GLU 67 - H ALA 417 far 0 95 0 - 8.3-12.6 HG2 PRO 58 - H ALA 117 far 0 83 0 - 8.7-9.4 Violated in 20 structures by 0.99 A. Peak 1292 from n15no.peaks (2.12, 7.76, 120.22 ppm; 5.08 A increased from 4.06 A): 2 out of 9 assignments used, quality = 0.96: QB GLU 114 + H ALA 117 OK 95 96 100 99 4.6-5.0 2.5/577=94, 3860/533=63...(5) HB2 LEU 118 + H ALA 117 OK 27 100 28 100 4.9-5.6 1303/574=92, 3.0/1293=81 HB3 GLN 64 - H ALA 417 lone 0 92 38 1 4.5-7.9 HB2 GLU 60 - H ALA 417 far 0 100 0 - 5.8-7.4 HB2 PRO 112 - H ALA 117 far 0 63 0 - 6.9-7.8 QB GLU 67 - H ALA 417 far 0 100 0 - 6.9-11.9 HG2 PRO 109 - H ALA 117 far 0 83 0 - 7.3-7.7 QB GLN 59 - H ALA 117 far 0 90 0 - 7.4-8.1 QB GLN 59 - H ALA 417 far 0 90 0 - 8.6-9.6 Violated in 0 structures by 0.00 A. Peak 1293 from n15no.peaks (1.93, 7.76, 120.22 ppm; 4.28 A): 1 out of 8 assignments used, quality = 0.95: HG LEU 118 + H ALA 117 OK 95 99 100 95 3.6-4.3 3912/574=74, 2.1/1297=70...(4) HB3 GLU 113 - H ALA 117 far 0 98 0 - 5.6-6.3 HB3 PRO 112 - H ALA 117 far 0 85 0 - 7.8-8.7 HG LEU 122 - H ALA 117 far 0 99 0 - 8.0-9.0 QB ARG 46 - H ALA 417 far 0 100 0 - 9.0-14.0 HB2 LEU 93 - H ALA 117 far 0 100 0 - 9.1-10.6 HB2 LEU 65 - H ALA 417 far 0 85 0 - 9.5-13.3 HB3 GLU 125 - H ALA 117 far 0 99 0 - 9.9-16.6 Violated in 4 structures by 0.00 A. Peak 1294 from n15no.peaks (1.25, 7.76, 120.22 ppm; 3.11 A): 1 out of 1 assignment used, quality = 0.99: QB ALA 116 + H ALA 117 OK 99 100 100 99 2.3-2.8 1659=90, 1662/533=50...(8) Violated in 0 structures by 0.00 A. Peak 1295 from n15no.peaks (1.40, 7.76, 120.22 ppm; 4.65 A increased from 3.72 A): 1 out of 3 assignments used, quality = 0.96: QB ALA 115 + H ALA 117 OK 96 100 98 98 4.2-4.7 982/533=85, 4.6/1294=64...(4) HG LEU 62 - H ALA 417 far 0 99 0 - 8.6-12.2 HG LEU 62 - H ALA 117 far 0 99 0 - 9.2-11.1 Violated in 3 structures by 0.01 A. Peak 1296 from n15no.peaks (1.52, 7.76, 120.22 ppm; 2.67 A): 1 out of 3 assignments used, quality = 1.00: QB ALA 117 + H ALA 117 OK 100 100 100 100 2.0-2.2 1695=100, 1694/574=39...(8) QB ALA 63 - H ALA 417 far 0 71 0 - 3.9-5.9 HB3 LEU 68 - H ALA 417 far 0 98 0 - 9.8-12.8 Violated in 0 structures by 0.00 A. Peak 1297 from n15no.peaks (0.90, 7.76, 120.22 ppm; 4.40 A): 1 out of 7 assignments used, quality = 0.95: QD2 LEU 118 + H ALA 117 OK 95 97 100 98 3.6-4.0 1305/574=81, 2.1/1293=76...(5) QD1 LEU 118 - H ALA 117 far 0 63 0 - 5.0-5.6 QG2 ILE 100 - H ALA 117 far 0 100 0 - 7.6-10.7 QD1 ILE 100 - H ALA 117 far 0 73 0 - 8.9-10.3 QG1 VAL 88 - H ALA 117 far 0 100 0 - 9.1-9.7 QG1 VAL 88 - H ALA 417 far 0 100 0 - 9.6-11.2 HB3 LEU 96 - H ALA 117 far 0 90 0 - 9.9-11.8 Violated in 0 structures by 0.00 A. Peak 1298 from n15no.peaks (1.12, 7.76, 120.22 ppm; 5.40 A increased from 4.55 A): 1 out of 2 assignments used, quality = 0.53: QG1 VAL 119 + H ALA 117 OK 53 65 88 93 4.2-5.6 3883/3.6=76, 8239/574=60 QG2 VAL 88 - H ALA 417 far 0 98 0 - 9.7-12.8 Violated in 3 structures by 0.02 A. Peak 1299 from n15no.peaks (0.49, 7.76, 120.22 ppm; 5.09 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 62 - H ALA 117 far 0 100 0 - 6.9-7.3 QD1 LEU 62 - H ALA 417 far 0 100 0 - 8.7-9.9 Violated in 20 structures by 1.87 A. Peak 1300 from n15no.peaks (1.96, 7.80, 119.44 ppm; 2.92 A): 1 out of 14 assignments used, quality = 0.89: QB ARG 123 + H ARG 123 OK 89 96 98 96 2.0-2.7 3.4=63, 2.5/3565=33...(10) HG LEU 118 - H LEU 118 poor 19 24 100 78 1.9-2.4 888/3.0=21, ~887=19...(8) HG LEU 122 - H ARG 123 far 10 65 15 - 2.4-5.0 HB VAL 104 - H LEU 118 far 0 46 0 - 4.2-5.7 HB2 PRO 109 - H LEU 118 far 0 22 0 - 4.4-5.6 HB3 GLU 125 - H ARG 123 far 0 68 0 - 4.5-7.1 HG LEU 122 - H LEU 118 far 0 24 0 - 5.6-6.5 HB VAL 104 - H ARG 123 far 0 100 0 - 6.3-8.0 HB3 PRO 126 - H ARG 123 far 0 83 0 - 6.8-12.2 HB2 GLU 53 - H ARG 423 far 0 96 0 - 7.5-11.2 QB ARG 123 - H LEU 118 far 0 41 0 - 7.6-9.4 HG LEU 118 - H ARG 123 far 0 65 0 - 8.6-9.8 HB3 GLN 101 - H ARG 123 far 0 97 0 - 9.2-12.1 HB3 GLU 125 - H LEU 118 far 0 26 0 - 9.4-14.7 Violated in 0 structures by 0.00 A. Peak 1301 from n15no.peaks (1.82, 7.80, 119.44 ppm; 3.79 A increased from 3.19 A): 2 out of 10 assignments used, quality = 0.93: HG2 ARG 123 + H ARG 123 OK 85 100 85 100 2.6-3.9 3565=84, 2.5/1300=67...(9) HB2 LEU 122 + H ARG 123 OK 54 73 75 98 2.0-4.3 3.0/3985=60, 4.6=57...(8) HB ILE 100 - H ARG 123 far 2 98 3 - 3.6-7.9 HB3 ARG 124 - H ARG 123 far 0 71 0 - 4.3-6.1 HG2 ARG 103 - H ARG 123 far 0 98 0 - 4.3-7.1 HB2 LEU 122 - H LEU 118 far 0 28 0 - 6.1-7.8 HB ILE 100 - H LEU 118 far 0 43 0 - 8.2-9.7 HG2 ARG 123 - H LEU 118 far 0 46 0 - 8.4-10.2 HG2 ARG 103 - H LEU 118 far 0 43 0 - 9.2-10.8 HG3 PRO 112 - H LEU 118 far 0 46 0 - 9.8-11.5 Violated in 0 structures by 0.00 A. Peak 1302 from n15no.peaks (0.88, 7.80, 119.44 ppm; 3.87 A increased from 3.65 A): 3 out of 10 assignments used, quality = 0.71: QQG VAL 104 + H LEU 118 OK 41 46 100 89 3.5-3.9 3595/4.0=53, 3593/4.0=51...(4) QG2 ILE 100 + H ARG 123 OK 32 76 48 89 2.1-4.9 4039/3.4=59, 4021/3.0=28...(8) QD2 LEU 122 + H ARG 123 OK 29 98 30 97 2.7-5.0 564/3.6=54, 3.1/1884=46...(8) QD1 LEU 122 - H ARG 123 far 5 99 5 - 3.0-5.3 QD1 ILE 100 - H ARG 123 far 2 100 3 - 3.8-6.8 QD1 LEU 122 - H LEU 118 far 0 44 0 - 4.5-5.2 QD2 LEU 122 - H LEU 118 far 0 43 0 - 5.4-7.3 QQG VAL 104 - H ARG 123 far 0 100 0 - 5.6-7.3 QG2 ILE 100 - H LEU 118 far 0 29 0 - 6.5-9.4 QD1 ILE 100 - H LEU 118 far 0 46 0 - 8.2-9.3 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 12 assignments used, quality = 0.99: HB2 LEU 118 + H LEU 118 OK 99 100 100 99 2.5-2.9 4.0=63, 3.1/1305=51...(12) QB GLU 114 - H LEU 118 far 0 100 0 - 4.7-5.2 HG2 PRO 109 - H LEU 118 far 0 95 0 - 6.9-7.2 HB2 LEU 118 - H ARG 123 far 0 46 0 - 6.9-8.2 HB2 GLU 60 - H LEU 418 far 0 99 0 - 7.1-8.5 HB3 GLN 64 - H LEU 418 far 0 78 0 - 7.1-10.4 HG3 PRO 97 - H ARG 123 far 0 34 0 - 7.7-11.6 HB2 PRO 112 - H LEU 118 far 0 81 0 - 8.7-9.9 HB2 GLU 60 - H ARG 423 far 0 45 0 - 8.8-12.0 QB GLN 59 - H LEU 118 far 0 98 0 - 9.0-9.7 QB GLU 67 - H LEU 418 far 0 100 0 - 9.1-14.0 QB GLN 105 - H LEU 118 far 0 73 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 1304 from n15no.peaks (1.52, 7.83, 119.62 ppm; 3.17 A): 1 out of 5 assignments used, quality = 0.99: QB ALA 117 + H LEU 118 OK 99 100 100 99 2.8-3.0 1694=97, 1695/574=62 HB2 LEU 96 - H ARG 123 far 0 24 0 - 6.7-9.9 QB ALA 117 - H ARG 123 far 0 46 0 - 7.2-8.4 HB2 LEU 96 - H LEU 118 far 0 65 0 - 9.1-10.7 QG ARG 108 - H LEU 118 far 0 97 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 1305 from n15no.peaks (0.91, 7.83, 119.62 ppm; 3.36 A): 1 out of 10 assignments used, quality = 1.00: QD2 LEU 118 + H LEU 118 OK 100 100 100 100 2.3-2.6 3916=85, 887/3.0=63...(9) QG2 ILE 100 - H ARG 123 poor 8 42 20 - 2.1-4.9 QD1 LEU 118 - H LEU 118 far 0 81 0 - 3.6-3.9 QD1 LEU 93 - H LEU 118 far 0 73 0 - 6.1-7.2 QG2 ILE 100 - H LEU 118 far 0 97 0 - 6.5-9.4 HB3 LEU 96 - H ARG 123 far 0 43 0 - 6.7-10.0 QD2 LEU 118 - H ARG 123 far 0 46 0 - 7.1-8.2 QD1 LEU 118 - H ARG 123 far 0 32 0 - 8.0-8.9 HB3 LEU 96 - H LEU 118 far 0 98 0 - 9.3-11.0 QD1 LEU 93 - H ARG 123 far 0 28 0 - 9.7-11.3 Violated in 0 structures by 0.00 A. Peak 1306 from n15no.peaks (3.08, 7.90, 119.43 ppm; 5.45 A): 0 out of 2 assignments used, quality = 0.00: HB2 PHE 92 - H VAL 119 far 0 81 0 - 8.3-9.4 HB3 PHE 92 - H VAL 119 far 0 57 0 - 8.4-10.3 Violated in 20 structures by 2.60 A. Peak 1307 from n15no.peaks (2.77, 7.90, 119.43 ppm; 4.27 A): 0 out of 1 assignment used, quality = 0.00: QB TYR 52 - H VAL 419 far 0 97 0 - 8.8-9.6 Violated in 20 structures by 5.03 A. Peak 1308 from n15no.peaks (2.45, 7.90, 119.43 ppm; 4.29 A): 0 out of 3 assignments used, quality = 0.00: QG GLN 107 - H VAL 119 far 0 92 0 - 5.8-7.8 HG3 GLN 64 - H VAL 419 far 0 60 0 - 7.0-10.6 HG3 GLN 59 - H VAL 119 far 0 100 0 - 7.8-8.6 Violated in 20 structures by 2.48 A. Peak 1309 from n15no.peaks (2.25, 7.90, 119.43 ppm; 3.79 A increased from 3.19 A): 1 out of 6 assignments used, quality = 0.90: HB VAL 119 + H VAL 119 OK 90 90 100 100 2.2-3.6 3.9=94, 2.1/1312=86...(6) HG2 PRO 58 - H VAL 119 far 0 99 0 - 8.0-8.9 HG3 GLU 114 - H VAL 119 far 0 90 0 - 9.0-9.6 QG GLU 54 - H VAL 419 far 0 97 0 - 9.2-13.7 HB2 GLN 64 - H VAL 419 far 0 60 0 - 9.4-13.1 HB2 LEU 89 - H VAL 119 far 0 96 0 - 9.4-12.1 Violated in 0 structures by 0.00 A. Peak 1310 from n15no.peaks (2.15, 7.90, 119.43 ppm; 3.39 A): 1 out of 4 assignments used, quality = 0.61: HB2 LEU 118 + H VAL 119 OK 61 71 100 86 2.2-2.7 1.8/1311=56, 4.0/531=44, 4.6=41 HB2 GLU 60 - H VAL 419 far 0 83 0 - 6.5-8.3 HB3 GLN 64 - H VAL 419 far 0 100 0 - 8.6-12.4 QG GLU 53 - H VAL 419 far 0 99 0 - 9.1-11.2 Violated in 0 structures by 0.00 A. Peak 1311 from n15no.peaks (1.49, 7.90, 119.43 ppm; 3.94 A increased from 3.50 A): 1 out of 1 assignment used, quality = 0.68: HB3 LEU 118 + H VAL 119 OK 68 73 95 98 3.5-4.0 1.8/1310=88, 4.6=64, 4.0/531=60 Violated in 1 structures by 0.00 A. Peak 1312 from n15no.peaks (1.09, 7.90, 119.43 ppm; 3.03 A): 1 out of 1 assignment used, quality = 0.99: QG1 VAL 119 + H VAL 119 OK 99 99 100 100 1.6-2.3 3969=98, 2.1/3967=47...(10) Violated in 0 structures by 0.00 A. Peak 1313 from n15no.peaks (0.92, 7.90, 119.43 ppm; 3.28 A): 0 out of 5 assignments used, quality = 0.00: QD1 LEU 118 - H VAL 119 far 0 99 0 - 4.1-4.7 QD2 LEU 118 - H VAL 119 far 0 97 0 - 4.2-4.3 QG2 ILE 100 - H VAL 119 far 0 71 0 - 4.5-7.3 QD1 LEU 93 - H VAL 119 far 0 97 0 - 5.7-6.6 HB3 LEU 96 - H VAL 119 far 0 100 0 - 7.1-8.5 Violated in 20 structures by 0.51 A. Peak 1314 from n15no.peaks (0.55, 7.90, 119.43 ppm; 4.75 A): 1 out of 1 assignment used, quality = 0.88: QD1 LEU 96 + H VAL 119 OK 88 93 95 100 4.2-4.9 3319/1312=82...(6) Violated in 2 structures by 0.01 A. Peak 1315 from n15no.peaks (-0.08, 7.90, 119.43 ppm; 5.05 A): 1 out of 1 assignment used, quality = 0.86: QD2 LEU 96 + H VAL 119 OK 86 99 88 100 4.6-5.3 3949/1312=91, 3351=87...(7) Violated in 5 structures by 0.04 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 - 8.6-9.9 Violated in 20 structures by 5.75 A. Peak 1317 from n15no.peaks (2.27, 7.97, 105.36 ppm; 4.45 A): 0 out of 4 assignments used, quality = 0.00: HB VAL 119 - H GLY 121 far 0 100 0 - 4.9-6.3 QG GLU 54 - H GLY 421 far 0 100 0 - 8.9-13.4 HB2 GLN 64 - H GLY 421 far 0 92 0 - 8.9-13.6 HG3 GLU 114 - H GLY 121 far 0 100 0 - 9.7-11.4 Violated in 20 structures by 1.40 A. Peak 1318 from n15no.peaks (1.93, 7.97, 105.36 ppm; 4.83 A increased from 4.29 A): 1 out of 4 assignments used, quality = 0.97: HG LEU 122 + H GLY 121 OK 97 100 98 100 3.4-4.9 1324/592=86, 3607/2.5=69...(9) HB3 GLU 125 - H GLY 121 far 0 100 0 - 5.1-11.1 HG LEU 118 - H GLY 121 far 0 100 0 - 6.1-6.6 HB3 ARG 103 - H GLY 121 far 0 87 0 - 6.8-9.5 Violated in 2 structures by 0.01 A. Peak 1319 from n15no.peaks (1.86, 7.97, 105.36 ppm; 5.14 A increased from 4.33 A): 1 out of 3 assignments used, quality = 0.86: HB2 LEU 122 + H GLY 121 OK 86 89 98 100 4.3-5.0 1326/592=96, 3.0/1318=73...(9) HG LEU 96 - H GLY 121 far 0 98 0 - 7.1-10.0 QB ALA 61 - H GLY 421 far 0 63 0 - 8.8-10.9 Violated in 1 structures by 0.01 A. Peak 1320 from n15no.peaks (1.52, 7.97, 105.36 ppm; 5.05 A increased from 4.75 A): 1 out of 2 assignments used, quality = 0.87: QB ALA 117 + H GLY 121 OK 87 100 100 87 4.0-4.9 4.4/619=67, 1490/1495=60 HB2 LEU 96 - H GLY 121 far 0 65 0 - 9.3-10.3 Violated in 1 structures by 0.00 A. Peak 1321 from n15no.peaks (1.11, 7.97, 105.36 ppm; 5.50 A increased from 5.07 A): 1 out of 1 assignment used, quality = 0.81: QG1 VAL 119 + H GLY 121 OK 81 83 100 98 4.5-5.5 4.1/597=87, 3.2/621=74 Violated in 1 structures by 0.00 A. Peak 1322 from n15no.peaks (0.89, 7.97, 105.36 ppm; 5.22 A increased from 4.18 A): 2 out of 7 assignments used, quality = 0.93: QD1 LEU 122 + H GLY 121 OK 78 78 100 100 3.4-5.0 2.1/1318=85, 4.8/592=73...(9) QD2 LEU 118 + H GLY 121 OK 66 73 100 90 4.8-5.1 3.8/619=79, 3.1/3909=23...(4) QG2 ILE 100 - H GLY 121 poor 20 98 20 - 5.2-7.3 QD2 LEU 122 - H GLY 121 far 8 76 10 - 3.2-6.0 QQG VAL 104 - H GLY 121 far 2 85 3 - 5.1-6.2 QD1 ILE 100 - H GLY 121 far 0 97 0 - 6.8-8.1 HB3 LEU 96 - H GLY 121 far 0 60 0 - 9.0-10.4 Violated in 0 structures by 0.00 A. Peak 1323 from n15no.peaks (2.73, 7.64, 120.60 ppm; 5.50 A increased from 4.85 A): 1 out of 2 assignments used, quality = 0.64: HB3 ASP 120 + H LEU 122 OK 64 95 68 100 4.5-5.7 3.0/614=87, 4.3/592=86...(4) HG2 GLN 64 - H LEU 422 far 0 99 0 - 9.9-14.3 Violated in 16 structures by 0.07 A. Peak 1324 from n15no.peaks (1.93, 7.64, 120.60 ppm; 3.24 A increased from 2.88 A): 1 out of 4 assignments used, quality = 0.96: HG LEU 122 + H LEU 122 OK 96 99 98 100 1.9-3.3 3988=60, 3.0/1326=57...(14) HB3 ARG 103 - H LEU 122 far 0 97 0 - 4.7-7.5 HB3 GLU 125 - H LEU 122 far 0 99 0 - 4.9-9.0 HG LEU 118 - H LEU 122 far 0 99 0 - 6.8-7.3 Violated in 1 structures by 0.00 A. Peak 1326 from n15no.peaks (1.86, 7.64, 120.60 ppm; 2.90 A): 1 out of 2 assignments used, quality = 0.87: HB2 LEU 122 + H LEU 122 OK 87 89 100 98 2.2-2.7 3986=44, 1.8/1327=42...(16) HG LEU 96 - H LEU 122 far 0 98 0 - 6.2-10.0 Violated in 1 structures by 0.00 A. Peak 1327 from n15no.peaks (1.58, 7.64, 120.60 ppm; 3.81 A increased from 3.20 A): 1 out of 3 assignments used, quality = 0.98: HB3 LEU 122 + H LEU 122 OK 98 98 100 100 3.5-3.6 1.8/1326=94, 4.0=85...(16) HG12 ILE 100 - H LEU 122 far 0 100 0 - 7.6-9.7 QB ALA 63 - H LEU 422 far 0 60 0 - 9.6-12.4 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 5.1-5.4 3958/616=94, 2.1/3978=87...(4) Violated in 0 structures by 0.00 A. Peak 1329 from n15no.peaks (0.88, 7.64, 120.60 ppm; 3.69 A increased from 3.10 A): 2 out of 5 assignments used, quality = 0.97: QD1 LEU 122 + H LEU 122 OK 96 99 98 100 2.2-3.7 3995=87, 2.1/1324=79...(16) QD2 LEU 122 + H LEU 122 OK 29 98 30 100 1.9-4.2 2.1/1324=79, 3.1/1326=68...(13) QG2 ILE 100 - H LEU 122 far 6 76 8 - 3.3-5.8 QQG VAL 104 - H LEU 122 far 0 100 0 - 4.5-5.8 QD1 ILE 100 - H LEU 122 far 0 100 0 - 5.6-7.4 Violated in 0 structures by 0.00 A. Peak 1330 from n15no.peaks (4.75, 8.00, 120.99 ppm; 3.89 A): 0 out of 0 assignments used, quality = 0.00: Peak 1331 from n15no.peaks (4.74, 8.25, 123.25 ppm; 3.44 A): 0 out of 0 assignments used, quality = 0.00: Peak 1332 from n15no.peaks (2.32, 8.25, 123.25 ppm; 4.20 A): 1 out of 3 assignments used, quality = 0.82: QG GLU 125 + H GLU 125 OK 82 96 88 98 2.3-4.4 4.4=87, 2.5/1334=83 HB2 PRO 126 - H GLU 125 far 0 100 0 - 5.8-7.2 QG GLU 99 - H GLU 125 far 0 78 0 - 6.3-11.7 Violated in 4 structures by 0.02 A. Peak 1333 from n15no.peaks (2.06, 8.25, 123.25 ppm; 4.20 A increased from 3.96 A): 1 out of 3 assignments used, quality = 1.00: HB2 GLU 125 + H GLU 125 OK 100 100 100 100 2.9-4.1 3.6=100 QG PRO 126 - H GLU 125 far 0 100 0 - 4.4-6.0 QB GLU 99 - H GLU 125 far 0 87 0 - 4.9-12.7 Violated in 0 structures by 0.00 A. Peak 1334 from n15no.peaks (1.93, 8.25, 123.25 ppm; 3.39 A): 1 out of 3 assignments used, quality = 0.93: HB3 GLU 125 + H GLU 125 OK 93 99 100 94 2.6-3.4 3.6=85, 2.5/1332=43, 1337/589=32 HG LEU 122 - H GLU 125 far 0 99 0 - 5.4-9.3 HB3 ARG 103 - H GLU 125 far 0 97 0 - 5.6-10.4 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 2.2-4.6 4.3=100 Violated in 1 structures by 0.00 A. Peak 1336 from n15no.peaks (1.82, 8.25, 123.25 ppm; 4.71 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 2.1-4.6 4.3=100 HG2 ARG 123 - H GLU 125 far 5 100 5 - 3.7-9.0 HG2 ARG 103 - H GLU 125 far 0 98 0 - 5.0-9.9 HB2 LEU 122 - H GLU 125 far 0 73 0 - 5.2-8.8 HB ILE 100 - H GLU 125 far 0 98 0 - 7.2-10.8 Violated in 0 structures by 0.00 A. Peak 1337 from n15no.peaks (1.93, 8.00, 120.99 ppm; 4.26 A increased from 3.78 A): 1 out of 4 assignments used, quality = 0.62: HB3 GLU 125 + H ARG 124 OK 62 99 100 63 3.3-4.1 1334/589=63 HB3 ARG 103 - H ARG 124 far 0 97 0 - 4.9-8.5 HG LEU 122 - H ARG 124 far 0 99 0 - 5.0-6.7 HB3 GLN 101 - H ARG 124 far 0 76 0 - 9.4-14.1 Violated in 0 structures by 0.00 A. Peak 1338 from n15no.peaks (1.81, 8.00, 120.99 ppm; 3.55 A): 1 out of 5 assignments used, quality = 0.88: HB3 ARG 124 + H ARG 124 OK 88 96 100 92 2.5-3.5 4.0=67, 4.3/589=35...(6) HG2 ARG 123 - H ARG 124 poor 19 97 20 - 2.2-5.9 HG2 ARG 103 - H ARG 124 far 2 78 3 - 2.9-8.0 HB ILE 100 - H ARG 124 far 0 100 0 - 5.1-9.9 HB3 GLU 53 - H ARG 424 far 0 83 0 - 7.8-12.9 Violated in 2 structures by 0.00 A. Peak 1339 from n15no.peaks (1.70, 8.00, 120.99 ppm; 4.44 A increased from 3.95 A): 1 out of 1 assignment used, quality = 0.81: QG ARG 124 + H ARG 124 OK 81 81 100 100 2.1-4.2 4.2=100 Violated in 0 structures by 0.00 A. Peak 1340 from n15no.peaks (0.88, 8.00, 120.99 ppm; 5.50 A increased from 5.10 A): 2 out of 5 assignments used, quality = 0.76: QD2 LEU 122 + H ARG 124 OK 57 98 85 69 3.7-5.6 3992/591=62, 4021/3.6=17 QG2 ILE 100 + H ARG 124 OK 45 76 63 94 2.7-6.3 4039/4.0=85, 4021/3.6=45 QD1 ILE 100 - H ARG 124 far 2 100 3 - 4.7-8.3 QD1 LEU 122 - H ARG 124 far 2 99 3 - 4.9-7.0 QQG VAL 104 - H ARG 124 far 0 100 0 - 6.9-8.8 Violated in 1 structures by 0.01 A. Peak 1341 from n15no.peaks (-0.65, 7.34, 117.18 ppm; 5.50 A increased from 4.94 A): 0 out of 1 assignment used, quality = 0.00: QD2 LEU 73 - H TRP 72 far 17 95 18 - 5.3-5.9 Violated in 18 structures by 0.33 A. Peak 1342 from n15no.peaks (0.81, 7.26, 110.68 ppm; 5.06 A increased from 4.77 A): 1 out of 2 assignments used, quality = 0.90: QD2 LEU 93 + HE21 GLN 105 OK 90 90 100 100 3.8-5.0 2.1/1224=90, ~3599=68...(8) QD1 LEU 89 - HE21 GLN 105 far 0 100 0 - 6.9-10.7 Violated in 4 structures by 0.01 A. Peak 1343 from n15no.peaks (1.78, 8.43, 123.79 ppm; 4.30 A): 1 out of 7 assignments used, quality = 0.67: HB3 GLU 53 + H GLU 54 OK 67 70 100 96 2.1-3.6 4.7=79, ~2085=30...(7) HB2 LEU 45 - H ARG 44 far 2 83 3 - 4.4-4.8 HB3 GLU 41 - H ARG 44 far 0 83 0 - 4.6-5.4 HG3 ARG 123 - H GLU 354 far 0 55 0 - 5.1-8.0 QB ARG 48 - H ARG 44 far 0 99 0 - 6.1-8.7 HB3 ARG 124 - H GLU 354 far 0 55 0 - 7.8-12.2 QE MET 83 - H ARG 44 far 0 100 0 - 9.4-11.4 Violated in 0 structures by 0.00 A. Peak 1344 from n15no.peaks (2.27, 8.43, 123.79 ppm; 4.18 A increased from 3.94 A): 1 out of 10 assignments used, quality = 0.81: QG GLU 54 + H GLU 54 OK 81 82 100 98 3.9-4.1 4.4=84, 101/2.9=80, 809/4.6=36 HG2 PRO 40 - H ARG 44 far 0 100 0 - 6.1-6.5 QG GLU 54 - H GLU 354 far 0 82 0 - 6.4-8.1 HG2 PRO 97 - H GLU 54 far 0 63 0 - 7.3-9.8 HG2 PRO 58 - H GLU 354 far 0 81 0 - 7.5-10.6 HG2 PRO 97 - H GLU 354 far 0 63 0 - 7.8-9.7 HB VAL 119 - H GLU 354 far 0 81 0 - 7.9-10.5 HB2 PRO 38 - H ARG 44 far 0 100 0 - 8.3-10.0 HG3 GLU 67 - H ARG 44 far 0 97 0 - 9.3-12.0 HG2 PRO 58 - H GLU 54 far 0 81 0 - 9.4-10.3 Violated in 0 structures by 0.00 A. Peak 1345 from n15no.peaks (7.39, 9.93, 118.12 ppm; 4.68 A): 1 out of 3 assignments used, quality = 0.70: QE PHE 47 + HE ARG 48 OK 70 71 100 98 2.2-4.0 1982/2.5=62, 2.2/1346=56...(6) HH2 TRP 72 - HE ARG 48 far 7 100 8 - 4.0-7.4 HZ2 TRP 72 - HE ARG 48 far 0 60 0 - 5.2-8.5 Violated in 0 structures by 0.00 A. Peak 1346 from n15no.peaks (7.20, 9.93, 118.12 ppm; 5.50 A increased from 4.82 A): 1 out of 2 assignments used, quality = 0.79: HZ PHE 47 + HE ARG 48 OK 79 83 98 98 3.6-5.6 2.2/1345=92, ~1982=59, ~1988=50 HD1 TRP 72 - HE ARG 48 far 0 76 0 - 8.4-11.8 Violated in 7 structures by 0.01 A. Peak 1347 from n15no.peaks (2.84, 9.93, 118.12 ppm; 4.35 A): 1 out of 1 assignment used, quality = 1.00: QD ARG 48 + HE ARG 48 OK 100 100 100 100 2.2-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 1348 from n15no.peaks (1.63, 9.93, 118.12 ppm; 4.33 A): 1 out of 6 assignments used, quality = 0.97: QG ARG 48 + HE ARG 48 OK 97 97 100 100 2.1-3.3 3.0=100 HG LEU 45 - HE ARG 48 far 0 95 0 - 7.1-11.2 QB ALA 95 - HE ARG 48 far 0 90 0 - 7.5-11.3 QB ALA 43 - HE ARG 48 far 0 85 0 - 7.5-10.2 QG ARG 46 - HE ARG 48 far 0 85 0 - 8.7-11.2 Violated in 0 structures by 0.00 A. Peak 1349 from n15no.peaks (1.78, 9.93, 118.12 ppm; 4.71 A): 1 out of 6 assignments used, quality = 1.00: QB ARG 48 + HE ARG 48 OK 100 100 100 100 1.9-3.9 4.0=100 HB2 LEU 45 - HE ARG 48 far 0 78 0 - 7.9-11.6 HB3 GLU 41 - HE ARG 48 far 0 87 0 - 8.1-12.2 HB2 LEU 86 - HE ARG 48 far 0 95 0 - 8.5-12.0 HG LEU 86 - HE ARG 48 far 0 63 0 - 8.8-13.8 HB2 LEU 62 - HE ARG 48 far 0 71 0 - 10.0-13.5 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 1 assignment used, quality = 0.97: HA ARG 48 + HE ARG 48 OK 97 100 100 97 3.5-5.1 5.8=76, ~744=53, ~747=51 Violated in 0 structures by 0.00 A. Peak 1351 from n15no.peaks (4.75, 9.00, 116.95 ppm; 4.96 A): 0 out of 0 assignments used, quality = 0.00: Peak 1352 from n15no.peaks (3.07, 9.00, 116.95 ppm; 4.57 A): 0 out of 0 assignments used, quality = 0.00: Peak 1353 from n15no.peaks (1.84, 9.00, 116.95 ppm; 4.90 A): 0 out of 0 assignments used, quality = 0.00: Peak 1354 from n15no.peaks (1.60, 9.00, 116.95 ppm; 4.97 A): 0 out of 0 assignments used, quality = 0.00: Peak 1 from c13no.peaks (4.52, 4.52, 63.85 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 38 + HA PRO 38 OK 100 100 - 100 Peak 2 from c13no.peaks (2.27, 4.52, 63.85 ppm; 2.87 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PRO 38 + HA PRO 38 OK 100 100 100 100 2.3-2.3 2.3=100 HG2 PRO 40 - HA PRO 38 far 0 100 0 - 8.8-9.1 Violated in 0 structures by 0.00 A. Peak 3 from c13no.peaks (2.04, 4.52, 63.85 ppm; 3.50 A increased from 3.11 A): 1 out of 2 assignments used, quality = 1.00: * QG PRO 38 + HA PRO 38 OK 100 100 100 100 3.5-3.5 3.5=100 HB2 GLU 41 - HA PRO 38 far 0 99 0 - 8.2-9.5 Violated in 0 structures by 0.00 A. Peak 4 from c13no.peaks (3.93, 4.52, 63.85 ppm; 3.73 A): 1 out of 1 assignment used, quality = 1.00: * QD PRO 38 + HA PRO 38 OK 100 100 100 100 3.4-3.4 3.4=100 Violated in 0 structures by 0.00 A. Peak 5 from c13no.peaks (4.52, 2.27, 32.81 ppm; 3.30 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 38 + HB2 PRO 38 OK 100 100 100 100 2.3-2.3 2.3=100 Violated in 0 structures by 0.00 A. Peak 6 from c13no.peaks (2.27, 2.27, 32.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 38 + HB2 PRO 38 OK 100 100 - 100 Peak 7 from c13no.peaks (2.04, 2.27, 32.81 ppm; 2.44 A): 1 out of 2 assignments used, quality = 1.00: * QG PRO 38 + HB2 PRO 38 OK 100 100 100 100 2.2-2.2 2.2=100 HB2 GLU 41 - HB2 PRO 38 far 0 99 0 - 9.2-10.3 Violated in 0 structures by 0.00 A. Peak 8 from c13no.peaks (3.93, 2.27, 32.81 ppm; 3.73 A): 1 out of 1 assignment used, quality = 1.00: * QD PRO 38 + HB2 PRO 38 OK 100 100 100 100 2.9-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 9 from c13no.peaks (4.69, 4.69, 65.94 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 40 + HA PRO 40 OK 100 100 - 100 Peak 10 from c13no.peaks (2.74, 4.69, 65.94 ppm; 4.99 A): 2 out of 3 assignments used, quality = 1.00: * QB PRO 40 + HA PRO 40 OK 100 100 100 100 2.2-2.2 2.2=100 HB3 TRP 72 + HA PRO 40 OK 62 65 100 94 2.9-4.3 1629/1631=63, 3.9/51=63...(4) HA ARG 44 - HA PRO 40 far 0 100 0 - 6.4-7.8 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 3.9-3.9 3.8=100 HB2 PRO 38 - HA PRO 40 far 0 100 0 - 7.5-8.1 HG3 GLU 76 - HA PRO 40 far 0 89 0 - 8.6-11.9 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 4.1-4.1 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 3 assignments used, quality = 1.00: * HG2 PRO 40 + QB PRO 40 OK 100 100 100 100 2.2-2.2 2.2=100 HG3 GLU 76 - QB PRO 40 far 0 89 0 - 7.1-9.2 HB2 PRO 38 - QB PRO 40 far 0 100 0 - 8.6-9.0 Violated in 0 structures by 0.00 A. Peak 17 from c13no.peaks (3.85, 2.74, 32.29 ppm; 4.74 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 40 + QB PRO 40 OK 100 100 100 100 3.5-3.5 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 2.4-2.4 3.0=100 QG PRO 38 - HA GLU 41 far 0 99 0 - 7.5-8.6 HB3 PRO 38 - HA GLU 41 far 0 63 0 - 7.7-8.2 HG LEU 68 - HA GLU 41 far 0 96 0 - 8.8-12.0 Violated in 0 structures by 0.00 A. Peak 21 from c13no.peaks (1.80, 4.47, 58.24 ppm; 3.93 A): 1 out of 4 assignments used, quality = 1.00: * HB3 GLU 41 + HA GLU 41 OK 100 100 100 100 2.4-2.5 3.0=100 QB ARG 48 - HA GLU 41 far 0 95 0 - 7.1-10.0 HG LEU 87 - HA GLU 41 far 0 95 0 - 8.7-10.7 QE MET 83 - HA GLU 41 far 0 78 0 - 9.4-12.2 Violated in 0 structures by 0.00 A. Peak 22 from c13no.peaks (2.32, 4.47, 58.24 ppm; 4.16 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 41 + HA GLU 41 OK 100 100 100 100 3.6-3.9 4.0=100 Violated in 0 structures by 0.00 A. Peak 23 from c13no.peaks (4.47, 2.05, 29.39 ppm; 3.90 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 41 + HB2 GLU 41 OK 100 100 100 100 2.4-2.4 3.0=100 Violated in 0 structures by 0.00 A. Peak 24 from c13no.peaks (2.05, 2.05, 29.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 GLU 41 + HB2 GLU 41 OK 100 100 - 100 Peak 25 from c13no.peaks (1.80, 2.05, 29.39 ppm; 2.90 A): 1 out of 2 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 - 8.5-11.6 Violated in 0 structures by 0.00 A. Peak 26 from c13no.peaks (2.32, 2.05, 29.39 ppm; 2.59 A): 1 out of 1 assignment used, quality = 0.69: * HG2 GLU 41 + HB2 GLU 41 OK 69 100 93 75 2.3-2.7 3.0=64, 734/736=30 Violated in 5 structures by 0.02 A. Peak 27 from c13no.peaks (4.47, 1.80, 29.39 ppm; 3.89 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 41 + HB3 GLU 41 OK 100 100 100 100 2.4-2.5 3.0=100 HA SER 79 - HB3 ARG 74 far 0 70 0 - 10.0-10.6 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 4 assignments used, quality = 1.00: * HB2 GLU 41 + HB3 GLU 41 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PRO 38 - HB3 GLU 41 far 0 63 0 - 7.6-8.5 QG PRO 38 - HB3 GLU 41 far 0 99 0 - 7.7-9.1 QG PRO 38 - HB3 ARG 74 far 0 91 0 - 7.9-12.6 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 1 assignment used, quality = 1.00: * HG2 GLU 41 + HB3 GLU 41 OK 100 100 100 100 2.9-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 31 from c13no.peaks (4.06, 4.06, 55.20 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ALA 42 + HA ALA 42 OK 100 100 - 100 HA ALA 43 + HA ALA 43 OK 89 89 - 100 Peak 32 from c13no.peaks (1.44, 4.06, 55.20 ppm; 2.76 A): 1 out of 3 assignments used, quality = 1.00: * QB ALA 42 + HA ALA 42 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 42 - HA ALA 43 far 0 96 0 - 3.7-3.9 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 5 assignments used, quality = 1.00: * HA ALA 42 + QB ALA 42 OK 100 100 100 100 2.1-2.1 2.1=100 HA2 GLY 39 - QB ALA 42 far 0 100 0 - 3.0-4.2 HA ALA 43 - QB ALA 42 far 0 96 0 - 3.7-3.9 HA LEU 68 - QB ALA 42 far 0 99 0 - 6.9-10.0 HA LEU 96 - QB ALA 102 far 0 64 0 - 8.4-8.9 Violated in 0 structures by 0.00 A. Peak 34 from c13no.peaks (1.44, 1.44, 18.36 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB ALA 42 + QB ALA 42 OK 100 100 - 100 QB ALA 102 + QB ALA 102 OK 66 66 - 100 Peak 35 from c13no.peaks (4.05, 4.05, 55.20 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ALA 43 + HA ALA 43 OK 100 100 - 100 HA ALA 42 + HA ALA 42 OK 89 89 - 100 Peak 36 from c13no.peaks (1.61, 4.05, 55.20 ppm; 3.00 A): 1 out of 9 assignments used, quality = 1.00: * QB ALA 43 + HA ALA 43 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 45 - HA ALA 42 far 0 94 0 - 3.8-5.8 QB ALA 43 - HA ALA 42 far 0 96 0 - 5.0-5.0 HG LEU 45 - HA ALA 43 far 0 99 0 - 5.1-7.7 QG ARG 48 - HA ALA 43 far 0 98 0 - 7.3-10.0 QG ARG 48 - HA ALA 42 far 0 92 0 - 7.9-11.5 QG ARG 74 - HA ALA 43 far 0 76 0 - 7.9-9.8 QG ARG 74 - HA ALA 42 far 0 68 0 - 9.0-10.9 Violated in 0 structures by 0.00 A. Peak 37 from c13no.peaks (4.05, 1.61, 18.28 ppm; 2.86 A): 1 out of 4 assignments used, quality = 1.00: * HA ALA 43 + QB ALA 43 OK 100 100 100 100 2.1-2.1 2.1=100 HA LEU 68 - QB ALA 43 far 12 83 15 - 2.4-5.3 HA ALA 42 - QB ALA 43 far 0 96 0 - 5.0-5.0 HA2 GLY 39 - QB ALA 43 far 0 92 0 - 6.2-7.3 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 6 assignments used, quality = 1.00: * HB3 LEU 45 + HB2 LEU 45 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 62 + HB2 LEU 62 OK 53 100 55 96 2.5-3.0 3.0=90, 2300/4.0=18...(8) HG LEU 62 - HB2 LEU 362 far 0 100 0 - 4.0-6.8 QB ALA 115 - HB2 LEU 62 far 0 91 0 - 5.8-6.8 QB ALA 115 - HB2 LEU 362 far 0 91 0 - 8.3-9.5 HB3 LEU 93 - HB2 LEU 62 far 0 80 0 - 8.8-10.3 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 8 assignments used, quality = 1.00: * HG LEU 45 + HB2 LEU 45 OK 100 100 100 100 2.4-3.0 3.0=100 QB ALA 95 - HB2 LEU 62 far 0 100 0 - 3.6-5.4 QB ALA 43 - HB2 LEU 45 far 0 99 0 - 5.4-5.7 QG ARG 48 - HB2 LEU 45 far 0 100 0 - 5.4-9.1 QG ARG 66 - HB2 LEU 62 far 0 73 0 - 6.4-9.3 QB ALA 95 - HB2 LEU 362 far 0 100 0 - 6.6-8.0 QG ARG 66 - HB2 LEU 362 far 0 73 0 - 7.5-11.3 QG ARG 48 - HB2 LEU 62 far 0 100 0 - 8.8-11.8 Violated in 0 structures by 0.00 A. Peak 45 from c13no.peaks (1.76, 1.39, 42.19 ppm; 2.98 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LEU 45 + HB3 LEU 45 OK 100 100 100 100 1.8-1.8 1.8=100 QB ARG 48 - HB3 LEU 45 far 0 65 0 - 5.8-7.9 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 3 assignments used, quality = 1.00: * HG LEU 45 + HB3 LEU 45 OK 100 100 100 100 2.3-3.0 3.0=100 QG ARG 48 - HB3 LEU 45 far 0 100 0 - 4.9-8.7 QB ALA 43 - HB3 LEU 45 far 0 99 0 - 5.7-6.8 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 9 assignments used, quality = 1.00: * QB ARG 46 + HA ARG 46 OK 100 100 100 100 2.2-2.4 2.5=100 HB3 PRO 112 - HA GLN 59 far 0 47 0 - 5.3-7.1 HB2 LEU 65 - HA GLN 59 far 0 39 0 - 6.5-8.6 HB3 PRO 112 - HA GLN 359 far 0 47 0 - 7.9-9.8 HB2 LEU 93 - HA GLN 59 far 0 56 0 - 7.9-8.4 HB3 GLU 113 - HA GLN 359 far 0 56 0 - 8.6-11.6 HB2 LEU 65 - HA ARG 46 far 0 78 0 - 8.9-11.8 HB2 LEU 65 - HA GLN 359 far 0 39 0 - 9.7-13.2 HB3 GLU 113 - HA GLN 59 far 0 56 0 - 9.9-11.5 Violated in 0 structures by 0.00 A. Peak 52 from c13no.peaks (1.65, 3.98, 60.00 ppm; 3.51 A): 1 out of 3 assignments used, quality = 1.00: * QG ARG 46 + HA ARG 46 OK 100 100 100 100 2.2-3.4 3.3=100 QG ARG 48 - HA ARG 46 far 0 60 0 - 4.5-7.2 QG ARG 48 - HA GLN 59 far 0 28 0 - 8.8-11.8 Violated in 0 structures by 0.00 A. Peak 53 from c13no.peaks (3.25, 3.98, 60.00 ppm; 4.25 A): 1 out of 5 assignments used, quality = 1.00: * QD ARG 46 + HA ARG 46 OK 100 100 100 100 2.2-3.7 1170=100, 661/2.9=69...(5) HB2 PHE 47 - HA ARG 46 far 0 85 0 - 5.4-6.2 HB2 PHE 50 - HA ARG 46 far 0 100 0 - 5.7-8.2 HB2 PHE 50 - HA GLN 59 far 0 57 0 - 6.5-8.6 HD3 PRO 97 - HA GLN 59 far 0 44 0 - 9.0-11.3 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 10 assignments used, quality = 1.00: * HA ARG 46 + QB ARG 46 OK 100 100 100 100 2.2-2.4 2.5=100 QA GLY 127 - HB3 ARG 103 far 4 54 8 - 2.9-14.2 HA ILE 100 - HB3 ARG 103 far 0 29 0 - 3.6-5.2 QA GLY 106 - HB3 ARG 103 far 0 30 0 - 5.7-7.0 QA GLY 121 - HB3 ARG 103 far 0 61 0 - 6.7-8.8 HA GLN 105 - HB3 ARG 103 far 0 59 0 - 7.6-8.5 HA GLN 71 - QB ARG 46 far 0 100 0 - 7.7-11.3 QA GLY 127 - QB ARG 346 far 0 95 0 - 8.3-22.2 QA GLY 121 - QB ARG 346 far 0 100 0 - 8.8-13.3 HA GLN 91 - QB ARG 46 far 0 97 0 - 9.1-11.5 Violated in 0 structures by 0.00 A. Peak 55 from c13no.peaks (1.92, 1.92, 30.92 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB ARG 46 + QB ARG 46 OK 100 100 - 100 HB3 ARG 103 + HB3 ARG 103 OK 59 59 - 100 Peak 56 from c13no.peaks (1.65, 1.92, 30.92 ppm; 3.10 A): 1 out of 2 assignments used, quality = 1.00: * QG ARG 46 + QB ARG 46 OK 100 100 100 100 2.0-2.0 2.1=100 QG ARG 48 - QB ARG 46 far 0 60 0 - 5.6-7.8 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 6 assignments used, quality = 1.00: * QD ARG 46 + QB ARG 46 OK 100 100 100 100 2.0-2.5 2.3=100 QD ARG 103 + HB3 ARG 103 OK 57 57 100 99 2.0-2.4 3.4=99 HB2 PHE 47 - QB ARG 46 far 0 85 0 - 4.5-5.3 HB2 PHE 50 - QB ARG 46 far 0 100 0 - 5.3-7.7 HD2 ARG 70 - QB ARG 46 far 0 68 0 - 8.3-11.8 HD3 PRO 97 - HB3 ARG 103 far 0 47 0 - 9.1-10.5 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 2.2-3.0 3.0=100 HB2 PHE 50 + HA PHE 47 OK 59 93 73 87 4.2-7.3 2013/2486=67, 2014/2379=61 QD ARG 46 - HA PHE 47 far 4 85 5 - 5.4-6.1 Violated in 0 structures by 0.00 A. Peak 60 from c13no.peaks (3.04, 4.43, 60.22 ppm; 4.88 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PHE 47 + HA PHE 47 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 PHE 92 - HA PHE 47 far 0 90 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 61 from c13no.peaks (4.43, 3.27, 39.68 ppm; 4.96 A): 1 out of 1 assignment used, quality = 1.00: * HA PHE 47 + HB2 PHE 47 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 62 from c13no.peaks (3.27, 3.27, 39.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 47 + HB2 PHE 47 OK 100 100 - 100 Peak 63 from c13no.peaks (3.04, 3.27, 39.68 ppm; 5.04 A): 1 out of 1 assignment used, quality = 1.00: * HB3 PHE 47 + HB2 PHE 47 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 64 from c13no.peaks (4.43, 3.04, 39.68 ppm; 4.74 A): 1 out of 3 assignments used, quality = 1.00: * HA PHE 47 + HB3 PHE 47 OK 100 100 100 100 2.2-3.0 3.0=100 HA3 GLY 57 - HB3 PHE 392 far 0 65 0 - 8.6-10.6 HA PHE 47 - HB3 PHE 92 far 0 67 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 65 from c13no.peaks (3.27, 3.04, 39.68 ppm; 4.26 A): 1 out of 4 assignments used, quality = 1.00: * HB2 PHE 47 + HB3 PHE 47 OK 100 100 100 100 1.8-1.8 1.8=100 QD ARG 46 - HB3 PHE 47 far 0 85 0 - 5.2-6.9 HB2 PHE 50 - HB3 PHE 47 far 0 93 0 - 6.4-9.0 HB2 PHE 50 - HB3 PHE 92 far 0 57 0 - 7.6-9.7 Violated in 0 structures by 0.00 A. Peak 66 from c13no.peaks (3.04, 3.04, 39.68 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 PHE 47 + HB3 PHE 47 OK 100 100 - 100 HB3 PHE 92 + HB3 PHE 92 OK 54 54 - 100 Peak 67 from c13no.peaks (4.53, 4.53, 58.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA CYS 49 + HA CYS 49 OK 100 100 - 100 Peak 68 from c13no.peaks (3.08, 4.53, 58.87 ppm; 4.77 A): 1 out of 1 assignment used, quality = 1.00: * HB2 CYS 49 + HA CYS 49 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 69 from c13no.peaks (2.88, 4.53, 58.87 ppm; 3.48 A): 1 out of 2 assignments used, quality = 1.00: * HB3 CYS 49 + HA CYS 49 OK 100 100 100 100 2.5-3.0 3.0=100 HB3 HIS 51 - HA CYS 49 far 0 98 0 - 5.0-5.7 Violated in 0 structures by 0.00 A. Peak 70 from c13no.peaks (4.53, 3.08, 27.44 ppm; 3.86 A): 1 out of 1 assignment used, quality = 1.00: * HA CYS 49 + HB2 CYS 49 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 71 from c13no.peaks (3.08, 3.08, 27.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 CYS 49 + HB2 CYS 49 OK 100 100 - 100 Peak 72 from c13no.peaks (2.88, 3.08, 27.44 ppm; 3.09 A): 1 out of 2 assignments used, quality = 1.00: * HB3 CYS 49 + HB2 CYS 49 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 HIS 51 - HB2 CYS 49 far 0 98 0 - 5.2-7.8 Violated in 0 structures by 0.00 A. Peak 73 from c13no.peaks (4.53, 2.88, 27.44 ppm; 4.05 A): 1 out of 1 assignment used, quality = 1.00: * HA CYS 49 + HB3 CYS 49 OK 100 100 100 100 2.5-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 75 from c13no.peaks (2.88, 2.88, 27.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 CYS 49 + HB3 CYS 49 OK 100 100 - 100 Peak 76 from c13no.peaks (4.14, 4.14, 60.10 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA PHE 50 + HA PHE 50 OK 100 100 - 100 HA GLU 99 + HA GLU 99 OK 80 80 - 100 Peak 77 from c13no.peaks (3.26, 4.14, 60.10 ppm; 3.93 A): 1 out of 5 assignments used, quality = 1.00: * HB2 PHE 50 + HA PHE 50 OK 100 100 100 100 2.3-2.6 3.0=100 QD ARG 103 - HA GLU 99 far 0 74 0 - 5.4-7.2 HD3 PRO 97 - HA GLU 99 far 0 58 0 - 6.7-7.2 QD ARG 46 - HA PHE 50 far 0 100 0 - 7.0-9.9 HB2 PHE 47 - HA PHE 50 far 0 93 0 - 7.8-10.1 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 1 assignment used, quality = 1.00: * HB3 PHE 50 + HA PHE 50 OK 100 100 100 100 2.9-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 79 from c13no.peaks (4.14, 3.26, 40.84 ppm; 4.14 A): 1 out of 2 assignments used, quality = 1.00: * HA PHE 50 + HB2 PHE 50 OK 100 100 100 100 2.3-2.6 3.0=100 HA GLN 64 - HB2 PHE 50 far 0 81 0 - 6.1-9.9 Violated in 0 structures by 0.00 A. Peak 80 from c13no.peaks (3.26, 3.26, 40.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 50 + HB2 PHE 50 OK 100 100 - 100 Peak 81 from c13no.peaks (2.61, 3.26, 40.84 ppm; 3.51 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PHE 50 + HB2 PHE 50 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 CYS 69 - HB2 PHE 50 far 0 95 0 - 10.0-12.4 Violated in 0 structures by 0.00 A. Peak 82 from c13no.peaks (4.14, 2.61, 40.84 ppm; 4.22 A): 1 out of 2 assignments used, quality = 1.00: * HA PHE 50 + HB3 PHE 50 OK 100 100 100 100 2.9-3.0 3.0=100 HA GLN 64 - HB3 PHE 50 far 0 81 0 - 6.7-10.9 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 4 assignments used, quality = 1.00: * HB2 PHE 50 + HB3 PHE 50 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PHE 47 - HB3 PHE 50 far 0 93 0 - 7.3-8.7 QD ARG 46 - HB3 PHE 50 far 0 100 0 - 9.0-10.1 HD3 PRO 97 - HB3 PHE 50 far 0 76 0 - 9.9-12.3 Violated in 0 structures by 0.00 A. Peak 84 from c13no.peaks (2.61, 2.61, 40.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PHE 50 + HB3 PHE 50 OK 100 100 - 100 Peak 85 from c13no.peaks (4.72, 4.72, 54.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA HIS 51 + HA HIS 51 OK 100 100 - 100 Peak 86 from c13no.peaks (2.96, 4.72, 54.22 ppm; 5.50 A): 1 out of 1 assignment used, quality = 1.00: * HB2 HIS 51 + HA HIS 51 OK 100 100 100 100 2.9-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 87 from c13no.peaks (4.72, 2.96, 31.29 ppm; 3.57 A): 1 out of 1 assignment used, quality = 1.00: * HA HIS 51 + HB2 HIS 51 OK 100 100 100 100 2.9-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 88 from c13no.peaks (2.96, 2.96, 31.29 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 HIS 51 + HB2 HIS 51 OK 100 100 - 100 Peak 89 from c13no.peaks (4.10, 4.10, 59.08 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA TYR 52 + HA TYR 52 OK 100 100 - 100 HA GLU 114 + HA GLU 114 OK 59 59 - 100 HA GLN 64 + HA GLN 64 OK 53 53 - 100 Peak 90 from c13no.peaks (2.78, 4.10, 59.08 ppm; 3.59 A): 1 out of 5 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 - 5.6-8.2 HB2 ASP 120 - HA GLU 114 far 0 50 0 - 7.5-8.5 HB2 ASP 120 - HA GLN 364 far 0 51 0 - 8.2-13.1 QB TYR 52 - HA TYR 352 far 0 100 0 - 9.0-10.2 Violated in 0 structures by 0.00 A. Peak 91 from c13no.peaks (4.10, 2.78, 39.76 ppm; 3.86 A): 2 out of 5 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 52 OK 26 97 30 90 3.2-4.4 8166/1713=35, ~245=34...(9) HD2 PRO 58 - QB TYR 352 far 0 97 0 - 4.7-5.4 HA TYR 52 - QB TYR 352 far 0 100 0 - 9.0-10.2 HA ALA 63 - QB TYR 52 far 0 100 0 - 10.0-11.2 Violated in 0 structures by 0.00 A. Peak 92 from c13no.peaks (2.78, 2.78, 39.76 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB TYR 52 + QB TYR 52 OK 100 100 - 100 Peak 93 from c13no.peaks (4.23, 4.23, 55.13 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLU 53 + HA GLU 53 OK 100 100 - 100 HA ALA 117 + HA ALA 117 OK 96 96 - 100 Peak 94 from c13no.peaks (1.97, 4.23, 55.13 ppm; 3.52 A): 1 out of 10 assignments used, quality = 1.00: * HB2 GLU 53 + HA GLU 53 OK 100 100 100 100 2.6-3.0 3.0=100 QB ARG 123 - HA GLU 353 far 0 100 0 - 6.7-9.6 QB ARG 123 - HA ALA 117 far 0 99 0 - 7.0-8.9 HB VAL 104 - HA ALA 117 far 0 96 0 - 7.2-8.6 HB2 PRO 109 - HA ALA 117 far 0 85 0 - 7.3-8.5 HB3 PRO 98 - HA GLU 53 far 0 92 0 - 9.4-11.9 HB3 PRO 126 - HA ALA 117 far 0 96 0 - 9.4-19.5 HB3 GLN 101 - HA GLU 53 far 0 76 0 - 9.5-11.4 HB2 ARG 103 - HA ALA 117 far 0 75 0 - 9.5-11.7 HG LEU 93 - HA ALA 117 far 0 72 0 - 9.7-11.3 Violated in 0 structures by 0.00 A. Peak 95 from c13no.peaks (2.15, 4.23, 55.13 ppm; 3.50 A): 1 out of 9 assignments used, quality = 1.00: * QG GLU 53 + HA GLU 53 OK 100 100 100 100 2.7-3.3 3.4=100 HB3 GLN 64 - HA ALA 417 far 0 95 0 - 4.6-9.1 HB2 GLU 60 - HA ALA 417 far 0 67 0 - 5.1-7.1 HB2 LEU 118 - HA ALA 117 far 0 54 0 - 5.8-6.1 QB GLU 67 - HA ALA 417 far 0 57 0 - 8.1-13.1 HB2 GLU 60 - HA GLU 53 far 0 71 0 - 8.3-10.2 QG GLU 53 - HA ALA 417 far 0 98 0 - 8.5-11.1 HB2 LEU 68 - HA ALA 417 far 0 93 0 - 9.2-14.0 QG GLU 53 - HA GLU 353 far 0 100 0 - 9.9-12.9 Violated in 0 structures by 0.00 A. Peak 96 from c13no.peaks (4.23, 2.15, 36.37 ppm; 3.42 A increased from 3.22 A): 1 out of 7 assignments used, quality = 1.00: * HA GLU 53 + QG GLU 53 OK 100 100 100 100 2.7-3.3 3.4=100 HA THR 56 - QG GLU 53 far 0 83 0 - 3.8-4.7 HA2 GLY 57 - QG GLU 53 far 0 71 0 - 5.8-7.0 HA2 GLY 57 - QG GLU 353 far 0 71 0 - 7.5-10.2 HA ALA 117 - QG GLU 353 far 0 99 0 - 8.5-11.1 HA GLU 60 - QG GLU 53 far 0 97 0 - 8.8-10.3 HA GLU 53 - QG GLU 353 far 0 100 0 - 9.9-12.9 Violated in 0 structures by 0.00 A. Peak 97 from c13no.peaks (1.97, 2.15, 36.37 ppm; 2.60 A): 1 out of 4 assignments used, quality = 1.00: * HB2 GLU 53 + QG GLU 53 OK 100 100 100 100 2.1-2.5 2.5=100 QB ARG 123 - QG GLU 353 far 0 100 0 - 3.2-6.4 HB3 PRO 126 - QG GLU 353 far 0 99 0 - 6.5-17.5 HB3 PRO 98 - QG GLU 53 far 0 92 0 - 9.9-13.3 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 7 assignments used, quality = 1.00: * QB GLU 54 + HA GLU 54 OK 100 100 100 100 2.3-2.5 2.5=100 QB GLU 54 - HA GLU 354 far 0 100 0 - 5.7-7.1 HB3 PRO 97 - HA GLU 54 far 0 89 0 - 6.3-9.9 HB3 PRO 97 - HA GLU 354 far 0 89 0 - 7.6-10.3 QB GLU 99 - HA GLU 354 far 0 63 0 - 7.9-10.7 QB GLU 99 - HA GLU 54 far 0 63 0 - 8.4-12.5 HB3 GLU 60 - HA GLU 54 far 0 95 0 - 9.0-10.0 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 7 assignments used, quality = 0.99: * QG GLU 54 + HA GLU 54 OK 99 100 100 99 2.0-2.6 2188=99, 1344/2.9=35...(4) QG GLU 54 - HA GLU 354 far 0 100 0 - 4.0-6.2 HG2 PRO 97 - HA GLU 54 far 0 83 0 - 5.5-9.0 HG2 PRO 97 - HA GLU 354 far 0 83 0 - 6.7-8.5 HG2 PRO 58 - HA GLU 354 far 0 100 0 - 6.7-10.2 HB VAL 119 - HA GLU 354 far 0 99 0 - 7.9-11.7 HG2 PRO 58 - HA GLU 54 far 0 100 0 - 8.2-9.7 Violated in 0 structures by 0.00 A. Peak 102 from c13no.peaks (3.83, 2.02, 30.20 ppm; 3.34 A): 1 out of 10 assignments used, quality = 1.00: * HA GLU 54 + QB GLU 54 OK 100 100 100 100 2.3-2.5 2.5=100 QA GLY 128 - QB GLU 354 far 0 99 0 - 3.8-17.8 HA GLU 54 - QB GLU 354 far 0 100 0 - 5.7-7.1 HD2 PRO 97 - QB GLU 354 far 0 95 0 - 5.7-7.8 HD2 PRO 97 - QB GLU 54 far 0 95 0 - 6.5-9.2 HD3 PRO 58 - QB GLU 354 far 0 90 0 - 7.1-9.0 QA GLY 128 - QB GLU 54 far 0 99 0 - 7.2-23.1 HD3 PRO 58 - QB GLU 54 far 0 90 0 - 7.5-8.7 HD2 PRO 126 - QB GLU 354 far 0 98 0 - 8.6-15.4 HD3 PRO 98 - QB GLU 54 far 0 100 0 - 9.7-12.8 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 7 assignments used, quality = 1.00: * QG GLU 54 + QB GLU 54 OK 100 100 100 100 2.0-2.1 2.1=100 QG GLU 54 - QB GLU 354 far 0 100 0 - 5.0-6.8 HG2 PRO 97 - QB GLU 354 far 0 83 0 - 5.8-7.4 HG2 PRO 97 - QB GLU 54 far 0 83 0 - 6.2-9.8 HB VAL 119 - QB GLU 354 far 0 99 0 - 6.5-10.7 HG2 PRO 58 - QB GLU 354 far 0 100 0 - 7.6-10.7 HG2 PRO 58 - QB GLU 54 far 0 100 0 - 9.5-10.6 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 4 assignments used, quality = 1.00: * QB ALA 55 + HA ALA 55 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 115 - HA ALA 355 far 0 63 0 - 8.4-12.1 QB ALA 102 - HA ALA 355 far 0 95 0 - 9.2-10.6 QB ALA 55 - HA ALA 355 far 0 100 0 - 9.3-11.5 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 5 assignments used, quality = 1.00: * HA ALA 55 + QB ALA 55 OK 100 100 100 100 2.1-2.1 2.1=100 HA THR 56 - QB ALA 55 far 0 68 0 - 3.8-3.9 HB THR 56 - QB ALA 55 far 0 97 0 - 4.8-5.1 HB THR 56 - QB ALA 355 far 0 97 0 - 9.0-11.2 HA ALA 55 - QB ALA 355 far 0 100 0 - 9.3-11.5 Violated in 0 structures by 0.00 A. Peak 108 from c13no.peaks (1.43, 1.43, 19.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 55 + QB ALA 55 OK 100 100 - 100 Peak 109 from c13no.peaks (4.25, 4.25, 63.14 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA THR 56 + HA THR 56 OK 100 100 - 100 Peak 110 from c13no.peaks (4.29, 4.25, 63.14 ppm; 2.40 A): 0 out of 4 assignments used, quality = 0.00: ! HB THR 56 - HA THR 56 far 0 100 0 - 2.9-3.0 HA ALA 55 - HA THR 56 far 0 97 0 - 4.8-4.9 HA ALA 61 - HA THR 56 far 0 68 0 - 7.8-9.8 HA LEU 122 - HA THR 356 far 0 83 0 - 7.9-10.2 Violated in 20 structures by 0.59 A. Peak 111 from c13no.peaks (1.28, 4.25, 63.14 ppm; 3.05 A): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 56 + HA THR 56 OK 100 100 100 100 2.3-2.6 704=100, 818/3.0=37...(8) Violated in 0 structures by 0.00 A. Peak 112 from c13no.peaks (4.25, 4.29, 69.72 ppm; 3.07 A increased from 2.59 A): 1 out of 5 assignments used, quality = 1.00: * HA THR 56 + HB THR 56 OK 100 100 100 100 2.9-3.0 3.0=100 HA GLU 53 - HB THR 56 far 0 83 0 - 4.0-4.6 HA ALA 55 - HB THR 56 far 0 68 0 - 5.4-5.7 HA ALA 117 - HB THR 356 far 0 96 0 - 7.8-10.7 HA ALA 55 - HB THR 356 far 0 68 0 - 8.6-11.1 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 1 assignment used, quality = 1.00: * QG2 THR 56 + HB THR 56 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 115 from c13no.peaks (4.61, 4.61, 66.09 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 58 + HA PRO 58 OK 100 100 - 100 Peak 116 from c13no.peaks (2.39, 4.61, 66.09 ppm; 4.17 A): 1 out of 5 assignments used, quality = 1.00: * HB2 PRO 58 + HA PRO 58 OK 100 100 100 100 2.7-2.7 2.3=100 HG2 GLU 60 - HA PRO 58 far 0 95 0 - 6.3-7.3 HB2 PRO 58 - HA PRO 358 far 0 100 0 - 7.0-7.8 HG2 GLU 60 - HA PRO 358 far 0 95 0 - 7.0-11.1 HG2 GLN 101 - HA PRO 58 far 0 85 0 - 7.9-8.5 Violated in 0 structures by 0.00 A. Peak 117 from c13no.peaks (2.07, 4.61, 66.09 ppm; 4.24 A): 1 out of 7 assignments used, quality = 1.00: * HB3 PRO 58 + HA PRO 58 OK 100 100 100 100 2.3-2.3 2.3=100 HB3 PRO 58 - HA PRO 358 far 0 100 0 - 6.8-8.2 HB2 GLN 101 - HA PRO 58 far 0 87 0 - 7.1-7.8 HG3 PRO 97 - HA PRO 58 far 0 71 0 - 7.4-9.7 HG3 GLN 101 - HA PRO 58 far 0 78 0 - 9.5-10.1 QB GLU 99 - HA PRO 58 far 0 60 0 - 9.7-12.4 HB2 PRO 112 - HA PRO 58 far 0 76 0 - 9.8-11.5 Violated in 0 structures by 0.00 A. Peak 118 from c13no.peaks (2.19, 4.61, 66.09 ppm; 4.85 A): 2 out of 2 assignments used, quality = 1.00: * HG3 PRO 58 + HA PRO 58 OK 100 100 100 100 4.0-4.0 3.8=100 HG3 PRO 58 + HA PRO 358 OK 32 100 35 92 4.5-6.8 996/3.6=31, 2.3/2152=27...(11) 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 2.7-2.7 2.3=100 HA PRO 58 - HB2 PRO 358 far 0 100 0 - 7.0-7.8 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 8 assignments used, quality = 1.00: * HB3 PRO 58 + HB2 PRO 58 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLN 101 - HB2 PRO 58 far 0 87 0 - 6.0-7.5 HB3 PRO 58 - HB2 PRO 358 far 0 100 0 - 6.9-8.3 HG3 PRO 97 - HB2 PRO 58 far 0 71 0 - 7.5-9.6 HB2 PRO 112 - HB2 PRO 58 far 0 76 0 - 8.0-10.0 HG3 GLN 101 - HB2 PRO 58 far 0 78 0 - 8.1-9.2 QB GLU 99 - HB2 PRO 58 far 0 60 0 - 9.4-12.1 HB2 PRO 112 - HB2 PRO 358 far 0 76 0 - 9.8-12.4 Violated in 0 structures by 0.00 A. Peak 122 from c13no.peaks (2.26, 2.39, 33.13 ppm; 3.49 A): 1 out of 6 assignments used, quality = 1.00: * HG2 PRO 58 + HB2 PRO 58 OK 100 100 100 100 2.3-2.3 2.3=100 HG2 PRO 58 - HB2 PRO 358 far 0 100 0 - 4.9-6.3 HB VAL 119 - HB2 PRO 58 far 0 98 0 - 5.8-6.5 HG2 PRO 97 - HB2 PRO 58 far 0 76 0 - 7.6-10.0 QG GLU 54 - HB2 PRO 358 far 0 100 0 - 7.8-10.8 QG GLU 54 - HB2 PRO 58 far 0 100 0 - 9.8-11.2 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 2.3-2.3 2.3=100 HA PRO 58 - HB3 PRO 358 far 0 100 0 - 6.8-8.2 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 6 assignments used, quality = 1.00: * HB2 PRO 58 + HB3 PRO 58 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLU 60 - HB3 PRO 358 far 0 95 0 - 5.5-10.3 HG2 GLN 101 - HB3 PRO 58 far 0 85 0 - 6.8-7.7 HB2 PRO 58 - HB3 PRO 358 far 0 100 0 - 6.9-8.3 HG2 GLU 60 - HB3 PRO 58 far 0 95 0 - 8.4-9.2 QG GLN 105 - HB3 PRO 58 far 0 99 0 - 9.6-10.8 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 6 assignments used, quality = 1.00: * HG2 PRO 58 + HB3 PRO 58 OK 100 100 100 100 3.0-3.0 2.3=100 HG2 PRO 58 - HB3 PRO 358 far 0 100 0 - 4.9-6.4 HB VAL 119 - HB3 PRO 58 far 0 98 0 - 5.9-6.8 HG2 PRO 97 - HB3 PRO 58 far 0 76 0 - 6.1-8.4 QG GLU 54 - HB3 PRO 358 far 0 100 0 - 6.6-9.3 QG GLU 54 - HB3 PRO 58 far 0 100 0 - 8.4-9.9 Violated in 0 structures by 0.00 A. Peak 127 from c13no.peaks (3.96, 3.96, 60.16 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLN 59 + HA GLN 59 OK 100 100 - 100 HA ARG 46 + HA ARG 46 OK 34 34 - 100 Peak 128 from c13no.peaks (2.11, 3.96, 60.16 ppm; 3.15 A): 2 out of 7 assignments used, quality = 1.00: * QB GLN 59 + HA GLN 59 OK 100 100 100 100 2.2-2.5 2.5=100 QB GLN 59 + HA GLN 359 OK 22 100 30 73 3.0-3.6 130=13, 2211/3.0=13...(18) HB2 GLU 60 - HA GLN 59 far 0 90 0 - 5.1-6.0 HB2 PRO 112 - HA GLN 59 far 0 96 0 - 5.7-6.8 HB2 GLU 60 - HA GLN 359 far 0 90 0 - 6.0-8.1 HB2 PRO 112 - HA GLN 359 far 0 96 0 - 6.7-8.9 QB GLU 67 - HA ARG 46 far 0 52 0 - 9.7-13.8 Violated in 0 structures by 0.00 A. Peak 129 from c13no.peaks (2.50, 3.96, 60.16 ppm; 3.70 A): 2 out of 5 assignments used, quality = 1.00: * HG2 GLN 59 + HA GLN 59 OK 99 100 100 99 2.2-3.7 3.8=95, 835/2.9=38...(9) HG2 GLN 59 + HA GLN 359 OK 37 100 48 78 3.3-5.9 2204=25, 2223/3.0=22...(11) HG3 GLN 64 - HA GLN 59 far 0 83 0 - 7.7-8.8 HG3 GLN 64 - HA GLN 359 far 0 83 0 - 8.8-10.1 HG3 GLN 64 - HA ARG 46 far 0 41 0 - 9.3-13.2 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 9 assignments used, quality = 1.00: * HA GLN 59 + QB GLN 59 OK 100 100 100 100 2.2-2.5 2.5=100 HA GLN 59 - QB GLN 359 poor 15 100 20 77 3.0-3.6 128=18, 2.9/2211=13...(21) HA PRO 112 - QB GLN 59 far 0 73 0 - 5.1-6.6 HA LEU 89 - QB GLN 59 far 0 83 0 - 6.0-8.0 HA PRO 112 - QB GLN 359 far 0 73 0 - 6.1-8.1 HA LEU 89 - QB GLN 359 far 0 83 0 - 7.2-9.1 HA ALA 115 - QB GLN 59 far 0 85 0 - 8.4-9.4 HA GLN 91 - QB GLN 59 far 0 93 0 - 8.5-10.0 HA GLN 91 - QB GLN 359 far 0 93 0 - 9.8-10.7 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): 2 out of 4 assignments used, quality = 1.00: * HG2 GLN 59 + QB GLN 59 OK 100 100 100 100 2.1-2.5 2.5=100 HG2 GLN 59 + QB GLN 359 OK 36 100 48 75 1.6-4.1 2201=23, 2223/3.4=14...(18) HG3 GLN 64 - QB GLN 359 far 0 83 0 - 6.3-7.7 HG3 GLN 64 - QB GLN 59 far 0 83 0 - 7.3-8.1 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 18 assignments used, quality = 0.93: QB GLU 67 + HA GLU 67 OK 90 90 100 100 2.1-2.2 2.5=100 * HB2 GLU 60 + HA GLU 60 OK 30 100 30 99 2.9-3.0 3.0=88, 2250/3.0=40...(14) QB GLN 59 - HA GLU 360 far 7 90 8 - 2.9-3.9 QB GLN 59 - HA GLU 60 far 0 90 0 - 3.9-4.1 HB2 PRO 112 - HA GLU 360 far 0 63 0 - 4.4-6.6 QB GLN 71 - HA GLU 67 far 0 79 0 - 5.2-6.4 HB3 GLN 64 - HA GLU 67 far 0 79 0 - 6.6-7.3 HB3 GLN 64 - HA GLU 60 far 0 92 0 - 7.2-8.1 QB GLU 114 - HA GLU 360 far 0 96 0 - 8.1-9.6 HB2 GLU 60 - HA GLU 360 far 0 100 0 - 8.2-10.1 HB2 LEU 118 - HA GLU 360 far 0 100 0 - 8.4-9.9 QB GLU 114 - HA GLU 367 far 0 84 0 - 8.5-12.8 HB2 PRO 112 - HA GLU 367 far 0 52 0 - 8.7-12.7 HB2 PRO 112 - HA GLU 60 far 0 63 0 - 8.7-9.6 QG GLU 53 - HA GLU 60 far 0 65 0 - 8.8-10.3 QB GLU 85 - HA GLU 67 far 0 91 0 - 9.4-10.8 QB GLU 67 - HA GLU 60 far 0 100 0 - 9.5-11.7 QB GLU 85 - HA GLU 367 far 0 91 0 - 9.7-12.3 Violated in 0 structures by 0.00 A. Peak 135 from c13no.peaks (2.41, 4.22, 59.32 ppm; 3.49 A): 1 out of 8 assignments used, quality = 1.00: * HG2 GLU 60 + HA GLU 60 OK 100 100 100 100 2.0-3.6 2227=92, 138/3.0=67...(12) HB2 PRO 58 - HA GLU 360 far 0 95 0 - 3.8-6.9 HB2 PRO 58 - HA GLU 60 far 0 95 0 - 7.0-7.3 HG2 GLU 114 - HA GLU 367 far 0 78 0 - 8.1-12.3 HG2 GLU 114 - HA GLU 360 far 0 90 0 - 9.3-12.2 HG2 GLU 85 - HA GLU 367 far 0 78 0 - 9.5-12.3 HG2 GLU 60 - HA GLU 360 far 0 100 0 - 9.5-10.7 HG2 GLU 85 - HA GLU 67 far 0 78 0 - 9.8-11.9 Violated in 4 structures by 0.01 A. Peak 136 from c13no.peaks (4.22, 2.12, 29.34 ppm; 2.96 A): 2 out of 12 assignments used, quality = 1.00: * HA GLU 60 + HB2 GLU 60 OK 100 100 100 100 2.9-3.0 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 0 92 0 - 4.1-5.9 HA ALA 117 - HB3 GLN 364 far 0 43 0 - 4.6-9.1 HA ALA 117 - HB2 GLU 360 far 0 87 0 - 5.1-7.1 HA GLU 67 - HB3 GLN 64 far 0 51 0 - 6.6-7.3 HA2 GLY 57 - HB2 GLU 360 far 0 92 0 - 6.6-8.6 HA GLU 60 - HB3 GLN 64 far 0 56 0 - 7.2-8.1 HA ALA 117 - QB GLU 367 far 0 82 0 - 8.1-13.1 HA GLU 60 - HB2 GLU 360 far 0 100 0 - 8.2-10.1 HA GLU 53 - HB2 GLU 60 far 0 97 0 - 8.3-10.2 HA GLU 60 - QB GLU 67 far 0 98 0 - 9.5-11.7 Violated in 0 structures by 0.00 A. Peak 137 from c13no.peaks (2.12, 2.12, 29.34 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 GLU 60 + HB2 GLU 60 OK 100 100 - 100 QB GLU 67 + QB GLU 67 OK 97 97 - 100 HB3 GLN 64 + HB3 GLN 64 OK 47 47 - 100 Peak 138 from c13no.peaks (2.41, 2.12, 29.34 ppm; 2.74 A): 1 out of 11 assignments used, quality = 0.95: * HG2 GLU 60 + HB2 GLU 60 OK 95 100 100 95 2.3-2.8 3.0=76, 135/3.0=32...(12) HB2 PRO 58 - HB2 GLU 360 far 0 95 0 - 5.3-7.1 HG2 GLU 114 - QB GLU 367 far 0 86 0 - 5.4-9.0 HB2 PRO 58 - HB2 GLU 60 far 0 95 0 - 6.0-7.2 HG2 GLU 60 - HB3 GLN 64 far 0 56 0 - 6.1-7.9 HG2 GLU 114 - HB3 GLN 364 far 0 45 0 - 6.4-8.8 HG2 GLU 85 - QB GLU 367 far 0 86 0 - 8.1-10.6 HG2 GLU 60 - QB GLU 67 far 0 98 0 - 8.9-11.1 HG2 GLU 85 - QB GLU 67 far 0 86 0 - 9.6-11.3 HG2 GLU 60 - HB2 GLU 360 far 0 100 0 - 9.8-12.7 HG2 GLU 85 - HB3 GLN 364 far 0 45 0 - 9.8-14.3 Violated in 2 structures by 0.01 A. Peak 139 from c13no.peaks (4.32, 4.32, 55.69 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA ALA 61 + HA ALA 61 OK 100 100 - 100 HA GLN 107 + HA GLN 107 OK 91 91 - 100 HA ARG 108 + HA ARG 108 OK 75 75 - 100 Peak 140 from c13no.peaks (1.89, 4.32, 55.69 ppm; 2.89 A): 1 out of 9 assignments used, quality = 1.00: * QB ALA 61 + HA ALA 61 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 GLU 113 - HA ALA 361 far 0 71 0 - 4.4-7.8 HB3 PRO 109 - HA ARG 108 far 0 72 0 - 5.4-5.6 HB3 PRO 109 - HA GLN 107 far 0 94 0 - 7.8-8.6 HB3 ARG 103 - HA GLN 107 far 0 69 0 - 8.1-10.2 HB3 PRO 112 - HA ALA 361 far 0 92 0 - 8.8-9.6 HB3 PRO 112 - HA ALA 61 far 0 92 0 - 8.9-9.7 HG LEU 96 - HA ALA 61 far 0 85 0 - 9.1-14.4 HG LEU 96 - HA ALA 361 far 0 85 0 - 9.8-12.4 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 3 assignments used, quality = 1.00: * HA ALA 61 + QB ALA 61 OK 100 100 100 100 2.1-2.1 2.1=100 HB THR 56 - QB ALA 61 far 0 68 0 - 6.9-7.8 HB2 SER 111 - QB ALA 361 far 0 99 0 - 9.4-11.2 Violated in 0 structures by 0.00 A. Peak 142 from c13no.peaks (1.89, 1.89, 19.36 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 61 + QB ALA 61 OK 100 100 - 100 Peak 143 from c13no.peaks (3.78, 3.78, 58.45 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA LEU 62 + HA LEU 62 OK 100 100 - 100 HA LEU 45 + HA LEU 45 OK 66 66 - 100 Peak 144 from c13no.peaks (1.75, 3.78, 58.45 ppm; 3.38 A): 2 out of 5 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 QB LEU 84 - HA LEU 62 far 0 100 0 - 7.4-8.9 HB2 LEU 62 - HA LEU 362 far 0 100 0 - 7.5-8.7 HG LEU 89 - HA LEU 62 far 0 81 0 - 7.9-9.3 Violated in 0 structures by 0.00 A. Peak 145 from c13no.peaks (1.39, 3.78, 58.45 ppm; 3.38 A): 2 out of 6 assignments used, quality = 0.92: HB3 LEU 45 + HA LEU 45 OK 82 82 100 100 2.2-2.8 3.0=100 * HG LEU 62 + HA LEU 62 OK 55 100 55 99 3.0-3.8 3.7=79, 2.1/779=66...(14) HG LEU 62 - HA LEU 362 far 0 100 0 - 6.4-7.7 QB ALA 115 - HA LEU 62 far 0 96 0 - 6.4-7.6 HB3 LEU 93 - HA LEU 62 far 0 73 0 - 9.0-10.6 QB ALA 115 - HA LEU 362 far 0 96 0 - 9.3-10.3 Violated in 0 structures by 0.00 A. Peak 146 from c13no.peaks (0.48, 3.78, 58.45 ppm; 4.19 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 62 + HA LEU 62 OK 100 100 100 100 4.0-4.1 4.0=100 QD1 LEU 62 - HA LEU 362 far 0 100 0 - 4.5-4.9 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 4 assignments used, quality = 1.00: * QD2 LEU 62 + HA LEU 62 OK 100 100 100 100 2.7-3.3 779=100, 2361/2368=32...(20) HB3 ARG 44 - HA LEU 45 far 0 79 0 - 3.8-5.3 QD2 LEU 62 - HA LEU 362 far 0 100 0 - 5.1-5.6 QD1 LEU 73 - HA LEU 62 far 0 100 0 - 9.0-10.7 Violated in 0 structures by 0.00 A. Peak 148 from c13no.peaks (3.78, 1.75, 42.19 ppm; 3.58 A): 2 out of 11 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 HD3 PRO 112 - HB2 LEU 62 far 0 71 0 - 6.2-8.0 HA LEU 93 - HB2 LEU 62 far 0 60 0 - 6.6-8.3 HA GLU 113 - HB2 LEU 362 far 0 89 0 - 6.7-8.0 HA GLU 113 - HB2 LEU 62 far 0 89 0 - 7.4-8.5 HA LEU 62 - HB2 LEU 362 far 0 100 0 - 7.5-8.7 HA2 GLY 94 - HB2 LEU 62 far 0 73 0 - 7.9-9.2 HA ARG 66 - HB2 LEU 62 far 0 85 0 - 8.0-9.2 HA3 GLY 94 - HB2 LEU 62 far 0 99 0 - 8.7-10.3 HD3 PRO 112 - HB2 LEU 362 far 0 71 0 - 9.1-10.6 Violated in 0 structures by 0.00 A. Peak 149 from c13no.peaks (1.75, 1.75, 42.19 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 LEU 62 + HB2 LEU 62 OK 100 100 - 100 HB2 LEU 45 + HB2 LEU 45 OK 100 100 - 100 Peak 150 from c13no.peaks (1.39, 1.75, 42.19 ppm; 2.87 A): 2 out of 6 assignments used, quality = 1.00: HB3 LEU 45 + HB2 LEU 45 OK 100 100 100 100 1.8-1.8 1.8=100 * HG LEU 62 + HB2 LEU 62 OK 53 100 55 96 2.5-3.0 3.0=90, 2300/4.0=18...(8) HG LEU 62 - HB2 LEU 362 far 0 100 0 - 4.0-6.8 QB ALA 115 - HB2 LEU 62 far 0 96 0 - 5.8-6.8 QB ALA 115 - HB2 LEU 362 far 0 96 0 - 8.3-9.5 HB3 LEU 93 - HB2 LEU 62 far 0 73 0 - 8.8-10.3 Violated in 0 structures by 0.00 A. Peak 151 from c13no.peaks (0.48, 1.75, 42.19 ppm; 3.78 A): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 62 + HB2 LEU 62 OK 100 100 100 100 1.9-2.3 3.1=100 QD1 LEU 62 + HB2 LEU 362 OK 90 100 95 95 2.2-3.9 2260/3.1=35, 2273=32...(17) Violated in 0 structures by 0.00 A. Peak 152 from c13no.peaks (0.29, 1.75, 42.19 ppm; 3.90 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 62 + HB2 LEU 62 OK 100 100 100 100 2.4-3.2 3.1=100 QD2 LEU 62 - HB2 LEU 362 far 13 100 13 - 3.8-5.0 HB3 ARG 44 - HB2 LEU 45 far 0 98 0 - 4.5-5.6 Violated in 0 structures by 0.00 A. Peak 153 from c13no.peaks (4.10, 4.10, 55.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 63 + HA ALA 63 OK 100 100 - 100 Peak 154 from c13no.peaks (1.55, 4.10, 55.75 ppm; 2.89 A): 1 out of 3 assignments used, quality = 1.00: * QB ALA 63 + HA ALA 63 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 63 - HA ALA 363 far 0 100 0 - 6.4-7.5 QB ALA 117 - HA ALA 363 far 0 65 0 - 7.2-9.2 Violated in 0 structures by 0.00 A. Peak 155 from c13no.peaks (4.10, 1.55, 18.36 ppm; 2.58 A): 2 out of 14 assignments used, quality = 1.00: * HA ALA 63 + QB ALA 63 OK 100 100 100 100 2.1-2.1 2.1=100 HA GLU 114 + QB ALA 117 OK 25 55 78 58 2.0-2.9 2062=39, 577/2.9=26, ~1292=7 HA GLN 64 - QB ALA 63 far 0 85 0 - 3.6-3.9 HA GLN 64 - QB ALA 417 far 0 48 0 - 4.6-8.0 HA GLU 114 - QB ALA 363 far 0 93 0 - 5.1-5.8 HA GLU 85 - QB ALA 363 far 0 63 0 - 6.0-8.6 HA ALA 63 - QB ALA 363 far 0 100 0 - 6.4-7.5 HD2 PRO 58 - QB ALA 363 far 0 97 0 - 7.1-11.1 HA ALA 63 - QB ALA 417 far 0 64 0 - 7.2-9.2 HA GLU 85 - QB ALA 63 far 0 63 0 - 8.0-9.2 HD2 PRO 58 - QB ALA 63 far 0 97 0 - 8.2-9.8 HA TYR 52 - QB ALA 63 far 0 100 0 - 8.7-10.7 HA TYR 52 - QB ALA 417 far 0 64 0 - 8.9-10.8 HD2 PRO 58 - QB ALA 417 far 0 59 0 - 9.5-12.8 Violated in 0 structures by 0.00 A. Peak 156 from c13no.peaks (1.55, 1.55, 18.36 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB ALA 63 + QB ALA 63 OK 100 100 - 100 QB ALA 117 + QB ALA 117 OK 35 35 - 100 Peak 157 from c13no.peaks (4.12, 4.12, 59.24 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLN 64 + HA GLN 64 OK 100 100 - 100 HA TYR 52 + HA TYR 52 OK 53 53 - 100 Peak 158 from c13no.peaks (2.28, 4.12, 59.24 ppm; 3.14 A): 1 out of 15 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 0 60 0 - 4.1-5.4 HG3 GLU 114 - HA GLN 364 far 0 95 0 - 5.7-7.8 HG2 PRO 58 - HA TYR 352 far 0 48 0 - 6.0-8.0 HG2 PRO 58 - HA TYR 52 far 0 48 0 - 7.3-8.1 QG GLU 125 - HA TYR 352 far 0 50 0 - 7.5-16.5 QG GLU 54 - HA TYR 52 far 0 53 0 - 7.8-8.6 HG3 GLU 85 - HA GLN 364 far 0 73 0 - 8.2-12.6 HB VAL 119 - HA TYR 352 far 0 62 0 - 8.2-10.3 HG2 PRO 97 - HA TYR 52 far 0 71 0 - 8.2-9.9 QG GLU 54 - HA TYR 352 far 0 53 0 - 8.6-10.3 HB2 LEU 89 - HA GLN 364 far 0 89 0 - 8.7-11.4 HB VAL 119 - HA GLN 364 far 0 95 0 - 9.8-15.9 HB2 PRO 126 - HA TYR 352 far 0 35 0 - 9.8-22.1 HB2 GLN 64 - HA TYR 52 far 0 71 0 - 9.8-12.5 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 5 assignments used, quality = 1.00: * HG2 GLN 64 + HA GLN 64 OK 100 100 100 100 3.6-3.9 3.6=100 HB3 ASP 120 - HA TYR 352 far 0 68 0 - 4.5-7.3 HG2 GLN 64 - HA TYR 52 far 0 71 0 - 8.0-10.5 HG2 GLN 71 - HA GLN 64 far 0 83 0 - 8.1-9.1 HB3 ASP 120 - HA GLN 364 far 0 99 0 - 8.6-13.1 Violated in 0 structures by 0.00 A. Peak 160 from c13no.peaks (4.12, 2.28, 29.07 ppm; 3.71 A): 1 out of 5 assignments used, quality = 1.00: * HA GLN 64 + HB2 GLN 64 OK 100 100 100 100 2.3-3.0 3.0=100 HA PHE 50 - HB2 GLN 64 far 0 81 0 - 5.1-9.5 HA ALA 63 - HB2 GLN 64 far 0 85 0 - 5.7-6.5 HD2 PRO 112 - HB2 GLN 364 far 0 95 0 - 7.4-10.4 HA TYR 52 - HB2 GLN 64 far 0 85 0 - 9.8-12.5 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 2.2-2.4 3.0=100 HB3 ASP 120 - HB2 GLN 364 far 0 99 0 - 7.0-11.8 HG2 GLN 71 - HB2 GLN 64 far 0 83 0 - 7.9-9.6 HA ARG 44 - HB2 GLN 64 far 0 99 0 - 9.0-10.7 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 3 assignments used, quality = 1.00: * HB2 LEU 65 + HA LEU 65 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 GLU 113 - HA LEU 365 far 0 63 0 - 6.0-7.3 QB ARG 46 - HA LEU 65 far 0 78 0 - 6.1-8.5 Violated in 0 structures by 0.00 A. Peak 165 from c13no.peaks (1.35, 3.92, 58.51 ppm; 4.03 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 65 + HA LEU 65 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 LEU 89 - HA LEU 65 far 0 90 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 166 from c13no.peaks (0.98, 3.92, 58.51 ppm; 3.89 A): 1 out of 4 assignments used, quality = 1.00: * HG LEU 65 + HA LEU 65 OK 100 100 100 100 2.7-3.6 3.7=100 QD2 LEU 68 - HA LEU 65 far 2 98 3 - 3.9-4.9 QD2 LEU 87 - HA LEU 65 far 0 76 0 - 7.2-8.0 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 6 assignments used, quality = 1.00: * QD1 LEU 65 + HA LEU 65 OK 100 100 100 100 3.7-3.9 4.0=100 QD1 LEU 87 - HA LEU 65 far 0 93 0 - 6.2-7.4 QD1 LEU 84 - HA LEU 65 far 0 93 0 - 6.4-7.3 QD2 LEU 89 - HA LEU 65 far 0 90 0 - 9.5-10.4 QD2 LEU 45 - HA LEU 65 far 0 73 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 168 from c13no.peaks (0.60, 3.92, 58.51 ppm; 3.58 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 65 + HA LEU 65 OK 100 100 100 100 1.8-2.2 793=100, 2.1/8287=60...(12) HG2 ARG 44 - HA LEU 65 far 0 99 0 - 8.4-10.7 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 3 assignments used, quality = 1.00: * HA LEU 65 + HB2 LEU 65 OK 100 100 100 100 2.3-3.0 3.0=100 HA LEU 89 - HB2 LEU 65 far 0 87 0 - 6.2-6.9 HA ALA 116 - HB2 LEU 365 far 0 99 0 - 10.0-14.8 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 5 assignments used, quality = 1.00: * HB3 LEU 65 + HB2 LEU 65 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 89 - HB2 LEU 65 far 0 90 0 - 7.1-8.3 HB3 LEU 86 - HB2 LEU 65 far 0 97 0 - 8.3-10.2 HB3 LEU 93 - HB2 LEU 65 far 0 83 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 172 from c13no.peaks (0.98, 1.95, 44.11 ppm; 4.14 A): 1 out of 5 assignments used, quality = 1.00: * HG LEU 65 + HB2 LEU 65 OK 100 100 100 100 2.2-3.0 3.0=100 QD2 LEU 87 - HB2 LEU 65 far 0 76 0 - 6.0-7.8 QD2 LEU 68 - HB2 LEU 65 far 0 98 0 - 6.0-7.3 QG2 VAL 119 - HB2 LEU 365 far 0 99 0 - 9.9-13.7 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 5 assignments used, quality = 1.00: * QD1 LEU 65 + HB2 LEU 65 OK 100 100 100 100 2.1-2.5 3.1=100 QD1 LEU 87 - HB2 LEU 65 far 0 93 0 - 5.3-7.3 QD1 LEU 84 - HB2 LEU 65 far 0 93 0 - 6.0-7.6 QD2 LEU 89 - HB2 LEU 65 far 0 90 0 - 7.6-8.5 Violated in 0 structures by 0.00 A. Peak 174 from c13no.peaks (0.60, 1.95, 44.11 ppm; 4.13 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 65 + HB2 LEU 65 OK 100 100 100 100 2.3-3.1 3.1=100 HG2 ARG 44 - HB2 LEU 65 far 0 99 0 - 8.5-12.2 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 2 assignments used, quality = 1.00: * HA LEU 65 + HB3 LEU 65 OK 100 100 100 100 2.4-3.0 3.0=100 HA LEU 89 - HB3 LEU 65 far 0 87 0 - 6.0-6.8 Violated in 0 structures by 0.00 A. Peak 176 from c13no.peaks (1.95, 1.35, 44.11 ppm; 3.53 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LEU 65 + HB3 LEU 65 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 113 - HB3 LEU 365 far 0 63 0 - 6.5-8.6 QB ARG 46 - HB3 LEU 65 far 0 78 0 - 8.3-10.5 HB2 LEU 93 - HB3 LEU 65 far 0 90 0 - 9.2-10.6 Violated in 0 structures by 0.00 A. Peak 177 from c13no.peaks (1.35, 1.35, 44.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 65 + HB3 LEU 65 OK 100 100 - 100 Peak 178 from c13no.peaks (0.98, 1.35, 44.11 ppm; 4.09 A): 1 out of 4 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 0 98 0 - 6.0-7.2 QD2 LEU 87 - HB3 LEU 65 far 0 76 0 - 6.2-7.6 Violated in 0 structures by 0.00 A. Peak 179 from c13no.peaks (0.75, 1.35, 44.11 ppm; 3.84 A): 1 out of 5 assignments used, quality = 1.00: * QD1 LEU 65 + HB3 LEU 65 OK 100 100 100 100 2.1-2.6 3.1=100 QD1 LEU 87 - HB3 LEU 65 far 0 93 0 - 5.2-6.9 QD1 LEU 84 - HB3 LEU 65 far 0 93 0 - 5.7-7.4 QD2 LEU 89 - HB3 LEU 65 far 0 90 0 - 7.2-8.3 Violated in 0 structures by 0.00 A. Peak 180 from c13no.peaks (0.60, 1.35, 44.11 ppm; 3.94 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 65 + HB3 LEU 65 OK 100 100 100 100 2.3-3.2 3.1=100 HG2 ARG 44 - HB3 LEU 65 far 0 99 0 - 8.7-11.6 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 6 assignments used, quality = 1.00: * QB ARG 66 + HA ARG 66 OK 100 100 100 100 2.1-2.2 2.5=100 QB ARG 66 - HA GLU 413 far 0 58 0 - 4.1-8.1 HB2 LYS 80 - HA ARG 66 far 0 96 0 - 6.1-7.3 HB3 PRO 109 - HA GLU 113 far 0 34 0 - 6.7-7.1 HG2 GLN 91 - HA ARG 66 far 0 76 0 - 7.7-10.5 HG2 GLN 91 - HA GLU 413 far 0 37 0 - 9.7-12.2 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 10 assignments used, quality = 1.00: * QG ARG 66 + HA ARG 66 OK 100 100 100 100 2.7-3.3 3.4=100 QG ARG 66 - HA GLU 413 far 3 58 5 - 3.9-7.0 QB ALA 43 - HA ARG 66 far 0 87 0 - 7.7-9.6 QB ALA 95 - HA GLU 113 far 0 40 0 - 7.9-9.2 QB ALA 95 - HA GLU 413 far 0 40 0 - 9.0-10.0 QG ARG 48 - HA ARG 66 far 0 65 0 - 9.2-11.4 QG ARG 74 - HA ARG 66 far 0 100 0 - 9.3-10.6 QB ALA 43 - HA GLU 413 far 0 44 0 - 9.8-13.2 QB ALA 95 - HA ARG 66 far 0 81 0 - 10.0-12.2 Violated in 0 structures by 0.00 A. Peak 184 from c13no.peaks (3.09, 3.80, 60.81 ppm; 4.75 A): 1 out of 7 assignments used, quality = 0.97: * HD2 ARG 66 + HA ARG 66 OK 97 100 98 100 4.1-4.8 1290=73, 2441/3.0=62...(7) HA CYS 69 - HA ARG 66 far 0 65 0 - 5.5-6.5 HD2 ARG 66 - HA GLU 413 far 0 58 0 - 6.0-8.5 HB2 PHE 92 - HA GLU 113 far 0 50 0 - 7.0-8.1 HB2 PHE 92 - HA ARG 66 far 0 95 0 - 8.8-10.5 HE2 LYS 80 - HA ARG 66 far 0 99 0 - 9.7-11.5 HD2 ARG 66 - HA ARG 366 far 0 100 0 - 9.9-12.1 Violated in 1 structures by 0.01 A. Peak 185 from c13no.peaks (3.80, 1.86, 30.54 ppm; 3.62 A): 1 out of 7 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 0 100 0 - 4.1-8.1 HA LEU 62 - QB ARG 66 far 0 85 0 - 4.7-6.1 HD3 PRO 112 - QB ARG 366 far 0 99 0 - 5.9-9.0 HA LYS 80 - QB ARG 66 far 0 97 0 - 5.9-8.2 HD3 PRO 112 - QB ARG 66 far 0 99 0 - 6.4-8.1 HA LEU 62 - QB ARG 366 far 0 85 0 - 8.6-11.6 Violated in 0 structures by 0.00 A. Peak 186 from c13no.peaks (1.86, 1.86, 30.54 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ARG 66 + QB ARG 66 OK 100 100 - 100 Peak 187 from c13no.peaks (1.59, 1.86, 30.54 ppm; 3.17 A): 1 out of 8 assignments used, quality = 1.00: * QG ARG 66 + QB ARG 66 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 43 - QB ARG 66 far 0 87 0 - 8.3-10.0 QB ALA 95 - QB ARG 66 far 0 81 0 - 8.5-11.2 QG ARG 66 - QB ARG 366 far 0 100 0 - 8.6-10.2 QB ALA 95 - QB ARG 366 far 0 81 0 - 9.4-12.5 QG ARG 74 - QB ARG 66 far 0 100 0 - 9.5-11.0 QG ARG 48 - QB ARG 66 far 0 65 0 - 9.6-11.8 Violated in 0 structures by 0.00 A. Peak 188 from c13no.peaks (3.09, 1.86, 30.54 ppm; 3.66 A): 1 out of 6 assignments used, quality = 1.00: * HD2 ARG 66 + QB ARG 66 OK 100 100 100 100 2.0-2.4 3.2=100 HA CYS 69 - QB ARG 66 far 0 65 0 - 7.0-7.7 HD2 ARG 66 - QB ARG 366 far 0 100 0 - 7.4-9.2 HE2 LYS 80 - QB ARG 66 far 0 99 0 - 7.6-10.6 HB2 PHE 92 - QB ARG 66 far 0 95 0 - 7.9-10.1 HB2 PHE 92 - QB ARG 366 far 0 95 0 - 8.6-12.2 Violated in 0 structures by 0.00 A. Peak 189 from c13no.peaks (4.21, 4.21, 59.21 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLU 67 + HA GLU 67 OK 100 100 - 100 HA GLU 60 + HA GLU 60 OK 85 85 - 100 Peak 190 from c13no.peaks (2.37, 4.21, 59.21 ppm; 3.73 A increased from 3.32 A): 2 out of 10 assignments used, quality = 1.00: * HG2 GLU 67 + HA GLU 67 OK 99 100 100 99 3.6-3.8 1363=82, 1.8/191=68...(7) HG3 GLU 60 + HA GLU 60 OK 68 70 98 100 2.6-3.7 4.2=73, 1.8/2227=72...(12) HB2 PRO 58 - HA GLU 360 far 2 72 3 - 3.8-6.9 HB2 PRO 58 - HA GLU 60 far 0 72 0 - 7.0-7.3 HG2 GLU 114 - HA GLU 367 far 0 90 0 - 8.1-12.3 HG2 GLN 101 - HA GLU 360 far 0 91 0 - 9.2-11.2 HG2 GLU 114 - HA GLU 360 far 0 78 0 - 9.3-12.2 HG2 GLU 85 - HA GLU 367 far 0 90 0 - 9.5-12.3 HG2 GLU 85 - HA GLU 67 far 0 90 0 - 9.8-11.9 HG3 GLU 60 - HA GLU 360 far 0 70 0 - 10.0-11.1 Violated in 0 structures by 0.00 A. Peak 191 from c13no.peaks (2.25, 4.21, 59.21 ppm; 3.82 A increased from 3.60 A): 1 out of 13 assignments used, quality = 1.00: * HG3 GLU 67 + HA GLU 67 OK 100 100 100 100 3.1-3.7 1364=85, 1.8/1363=70...(8) HG2 PRO 58 - HA GLU 360 lone 5 89 50 10 2.8-6.0 ~859=4, 836/831=4, 2178/831=2 HG3 GLU 113 - HA GLU 367 far 0 57 0 - 5.1-9.7 HB VAL 119 - HA GLU 360 far 0 78 0 - 5.2-9.2 HG2 PRO 58 - HA GLU 60 far 0 89 0 - 6.1-6.9 HG3 GLU 113 - HA GLU 360 far 0 47 0 - 6.5-8.8 HB2 GLN 64 - HA GLU 67 far 0 60 0 - 6.6-7.9 HB2 GLN 64 - HA GLU 60 far 0 49 0 - 6.9-8.1 HG3 GLU 114 - HA GLU 367 far 0 90 0 - 7.1-11.8 HB2 LEU 89 - HA GLU 360 far 0 84 0 - 8.7-11.6 HG3 GLU 85 - HA GLU 367 far 0 100 0 - 8.9-12.7 HG3 GLU 114 - HA GLU 360 far 0 78 0 - 8.9-11.3 HG3 GLU 85 - HA GLU 67 far 0 100 0 - 9.7-12.9 Violated in 0 structures by 0.00 A. Peak 192 from c13no.peaks (4.07, 4.07, 58.02 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 68 + HA LEU 68 OK 100 100 - 100 Peak 193 from c13no.peaks (2.16, 4.07, 58.02 ppm; 3.49 A): 2 out of 3 assignments used, quality = 1.00: * HB2 LEU 68 + HA LEU 68 OK 100 100 100 100 2.3-3.0 3.0=100 QB GLN 71 + HA LEU 68 OK 22 78 45 62 2.5-4.5 2.5/2488=40, 3.2/2516=37 HB3 GLN 64 - HA LEU 68 far 0 78 0 - 5.2-7.3 Violated in 0 structures by 0.00 A. Peak 194 from c13no.peaks (2.04, 4.07, 58.02 ppm; 3.76 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 68 + HA LEU 68 OK 100 100 100 100 2.6-3.4 3.7=100 QG PRO 38 - HA LEU 68 far 0 99 0 - 7.4-11.2 HB2 GLU 113 - HA LEU 368 far 0 76 0 - 7.6-10.6 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 1.7-2.5 809=100, 2534/3.0=38...(11) HG LEU 65 - HA LEU 68 far 0 98 0 - 6.8-8.4 Violated in 0 structures by 0.00 A. Peak 197 from c13no.peaks (4.07, 2.16, 43.23 ppm; 4.57 A): 1 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 far 14 83 18 - 4.3-8.2 HA ALA 42 - HB2 LEU 68 far 0 99 0 - 8.5-12.7 HA GLU 114 - HB2 LEU 368 far 0 83 0 - 9.5-13.6 HA GLU 85 - HB2 LEU 68 far 0 99 0 - 9.7-12.2 Violated in 0 structures by 0.00 A. Peak 198 from c13no.peaks (2.16, 2.16, 43.23 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 68 + HB2 LEU 68 OK 100 100 - 100 Peak 199 from c13no.peaks (2.04, 2.16, 43.23 ppm; 4.06 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 68 + HB2 LEU 68 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 GLU 113 - HB2 LEU 368 far 0 76 0 - 7.6-10.9 QG PRO 38 - HB2 LEU 68 far 0 99 0 - 8.6-13.0 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 2 assignments used, quality = 1.00: * QD1 LEU 68 + HB2 LEU 68 OK 100 100 100 100 1.9-3.0 3.1=100 Violated in 0 structures by 0.00 A. Peak 201 from c13no.peaks (0.97, 2.16, 43.23 ppm; 3.76 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 68 + HB2 LEU 68 OK 100 100 100 100 2.0-3.2 3.1=100 HG LEU 65 - HB2 LEU 68 far 2 98 3 - 3.8-7.2 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 2 assignments used, quality = 1.00: * HB2 CYS 69 + HA CYS 69 OK 100 100 100 100 2.3-2.5 3.0=100 HD3 ARG 44 - HA CYS 69 far 0 99 0 - 5.4-7.4 Violated in 0 structures by 0.00 A. Peak 204 from c13no.peaks (2.51, 3.12, 63.60 ppm; 3.97 A): 1 out of 2 assignments used, quality = 1.00: * HB3 CYS 69 + HA CYS 69 OK 100 100 100 100 2.4-2.6 3.0=100 HG3 GLN 64 - HA CYS 69 far 0 68 0 - 8.0-11.7 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 2 assignments used, quality = 1.00: * HA CYS 69 + HB2 CYS 69 OK 100 100 100 100 2.3-2.5 3.0=100 HD2 ARG 66 - HB2 CYS 69 far 0 65 0 - 8.4-10.1 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 2 assignments used, quality = 1.00: * HB3 CYS 69 + HB2 CYS 69 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLN 64 - HB2 CYS 69 far 0 68 0 - 9.0-12.3 Violated in 0 structures by 0.00 A. Peak 208 from c13no.peaks (3.12, 2.51, 26.90 ppm; 4.19 A): 1 out of 3 assignments used, quality = 1.00: * HA CYS 69 + HB3 CYS 69 OK 100 100 100 100 2.4-2.6 3.0=100 HD2 ARG 66 - HB3 CYS 69 far 0 65 0 - 7.8-9.3 HB2 PHE 92 - HB3 CYS 69 far 0 93 0 - 9.2-10.4 Violated in 0 structures by 0.00 A. Peak 209 from c13no.peaks (2.60, 2.51, 26.90 ppm; 3.44 A): 1 out of 4 assignments used, quality = 1.00: * HB2 CYS 69 + HB3 CYS 69 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 ARG 44 - HB3 CYS 69 far 0 99 0 - 6.8-8.7 HG2 MET 83 - HB3 CYS 69 far 0 99 0 - 9.4-10.3 HB3 PHE 50 - HB3 CYS 69 far 0 95 0 - 9.4-10.8 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 2.2-2.3 2.5=100 QG PRO 75 - HA ARG 70 poor 20 99 20 - 2.9-3.7 QB GLU 76 - HA ARG 70 far 0 96 0 - 6.6-7.6 QB GLN 82 - HA ARG 70 far 0 83 0 - 8.9-10.2 Violated in 0 structures by 0.00 A. Peak 213 from c13no.peaks (1.53, 3.62, 60.59 ppm; 3.90 A increased from 3.67 A): 1 out of 5 assignments used, quality = 0.95: * HG3 ARG 70 + HA ARG 70 OK 95 100 95 100 3.5-3.7 3.8=100 HB3 LEU 68 - HA ARG 70 far 0 95 0 - 7.3-8.5 HB2 ARG 44 - HA ARG 70 far 0 68 0 - 8.2-10.6 HB3 ARG 78 - HA ARG 70 far 0 100 0 - 8.5-9.7 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 2 assignments used, quality = 1.00: * HD2 ARG 70 + HA ARG 70 OK 100 100 100 100 3.7-4.1 3.0/1195=70, 2578=56...(11) HA LEU 73 - HA ARG 70 far 0 99 0 - 5.3-6.0 Violated in 0 structures by 0.00 A. Peak 215 from c13no.peaks (3.62, 1.98, 30.39 ppm; 3.77 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 70 + QB ARG 70 OK 100 100 100 100 2.2-2.3 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 8 assignments used, quality = 1.00: * HG3 ARG 70 + QB ARG 70 OK 100 100 100 100 2.1-2.1 2.5=100 HB3 LEU 68 - QB ARG 70 far 0 95 0 - 5.9-6.5 QB ALA 63 - QB ARG 70 far 0 81 0 - 8.5-9.6 HB2 ARG 44 - QB ARG 70 far 0 68 0 - 8.6-10.7 HB3 ARG 78 - QB ARG 70 far 0 100 0 - 8.7-9.8 HB2 LEU 96 - HB2 GLU 353 far 0 74 0 - 9.4-11.4 QB ALA 117 - QB ARG 370 far 0 99 0 - 9.7-13.0 Violated in 0 structures by 0.00 A. Peak 219 from c13no.peaks (3.98, 3.98, 59.02 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLN 71 + HA GLN 71 OK 100 100 - 100 HA GLN 82 + HA GLN 82 OK 33 33 - 100 Peak 220 from c13no.peaks (2.14, 3.98, 59.02 ppm; 2.92 A): 1 out of 6 assignments used, quality = 1.00: * QB GLN 71 + HA GLN 71 OK 100 100 100 100 2.2-2.4 2.5=100 QB GLU 85 - HA GLN 82 far 1 45 3 - 3.0-3.7 QB GLU 67 - HA GLN 71 far 0 85 0 - 6.5-7.8 HG3 MET 83 - HA GLN 82 far 0 56 0 - 6.5-7.4 HB2 LEU 68 - HA GLN 71 far 0 78 0 - 7.3-8.6 QG GLU 90 - HA GLN 82 far 0 59 0 - 9.5-12.7 Violated in 0 structures by 0.00 A. Peak 221 from c13no.peaks (2.71, 3.98, 59.02 ppm; 3.58 A): 1 out of 2 assignments used, quality = 0.95: * HG2 GLN 71 + HA GLN 71 OK 95 100 95 100 2.9-3.7 1355=100, 271/2.9=59...(8) HA ARG 44 - HA GLN 71 far 0 65 0 - 8.0-9.3 Violated in 4 structures by 0.02 A. Peak 222 from c13no.peaks (3.98, 2.14, 28.91 ppm; 3.20 A): 1 out of 10 assignments used, quality = 1.00: * HA GLN 71 + QB GLN 71 OK 100 100 100 100 2.2-2.4 2.5=100 HD2 PRO 75 - QB GLN 71 far 0 81 0 - 5.7-7.0 HB3 SER 111 - HB3 GLN 364 far 0 79 0 - 6.8-10.7 HA ARG 46 - HB3 GLN 64 far 0 90 0 - 7.3-12.8 HA ARG 46 - QB GLN 71 far 0 100 0 - 7.6-11.4 HA PRO 112 - HB3 GLN 364 far 0 91 0 - 7.7-9.0 QA GLY 127 - HB3 GLN 364 far 0 84 0 - 8.4-23.0 QA GLY 121 - HB3 GLN 364 far 0 90 0 - 8.4-12.8 HA PHE 92 - HB3 GLN 64 far 0 80 0 - 9.5-11.2 HA GLN 59 - HB3 GLN 64 far 0 63 0 - 9.9-10.5 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 2.2-2.4 2.5=100 HG2 GLN 64 + HB3 GLN 64 OK 70 70 100 100 2.4-3.0 3.0=100 HA ARG 44 - QB GLN 71 far 0 65 0 - 5.5-7.7 HB3 ASP 120 - HB3 GLN 364 far 0 82 0 - 7.1-11.6 HG2 GLN 71 - HB3 GLN 64 far 0 91 0 - 7.9-9.6 HG2 GLN 64 - QB GLN 71 far 0 83 0 - 10.0-11.4 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 2.9-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 227 from c13no.peaks (2.76, 4.89, 58.02 ppm; 4.08 A): 2 out of 4 assignments used, quality = 1.00: * HB3 TRP 72 + HA TRP 72 OK 100 100 100 100 2.2-2.3 3.0=100 QB PRO 40 + HA TRP 72 OK 32 65 100 49 1.9-3.5 220/50=28, 251/6.4=21, ~10=11 HA ARG 44 - HA TRP 72 far 0 57 0 - 5.6-6.3 HB2 ASP 37 - HA TRP 72 far 0 60 0 - 6.4-10.0 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 2.9-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 229 from c13no.peaks (3.32, 3.32, 28.49 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 TRP 72 + HB2 TRP 72 OK 100 100 - 100 Peak 230 from c13no.peaks (2.76, 3.32, 28.49 ppm; 3.82 A): 1 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 HA ARG 44 - HB2 TRP 72 poor 13 57 23 - 3.4-4.6 QB PRO 40 - HB2 TRP 72 far 0 65 0 - 3.9-5.2 HB2 ASP 37 - HB2 TRP 72 far 0 60 0 - 9.2-12.7 Violated in 0 structures by 0.00 A. Peak 231 from c13no.peaks (4.89, 2.76, 28.49 ppm; 4.29 A): 1 out of 1 assignment used, quality = 1.00: * HA TRP 72 + HB3 TRP 72 OK 100 100 100 100 2.2-2.3 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 2.2-2.5 2.9=100 ?HB3 LEU 73 + HA LEU 73 OK 87 92 100 95 2.3-2.7 239=45, 752/3.0=43...(7) Violated in 0 structures by 0.00 A. Peak 236 from c13no.peaks (0.79, 3.23, 57.48 ppm; 4.17 A): 2 out of 3 assignments used, quality = 1.00: * HG LEU 73 + HA LEU 73 OK 100 100 100 100 3.4-3.8 4.3=93, 2.1/1922=75...(36) ?HB3 LEU 73 + HA LEU 73 OK 93 98 100 95 2.3-2.7 754/3.0=75, 1931/4.1=39...(5) QD1 LEU 45 - HA LEU 73 far 0 63 0 - 9.0-12.6 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 3.2-4.0 4.1=100 ?HB3 LEU 73 + HA LEU 73 OK 27 39 100 67 2.3-2.7 195/1853=27, 1777/4.1=19...(7) HB3 ARG 44 - HA LEU 73 far 0 93 0 - 5.9-9.3 Violated in 0 structures by 0.00 A. Peak 238 from c13no.peaks (-0.65, 3.23, 57.48 ppm; 4.09 A increased from 3.45 A): 1 out of 1 assignment used, quality = 0.99: * QD2 LEU 73 + HA LEU 73 OK 99 99 100 100 3.4-4.1 4.1=100 Violated in 2 structures by 0.00 A. Peak 239 from c13no.peaks (3.23, 1.26, 42.84 ppm; 4.54 A): 2 out of 4 assignments used, quality = 1.00: * HA LEU 73 + HB2 LEU 73 OK 100 100 100 100 2.2-2.5 2.9=100 HA LEU 73 +?HB3 LEU 73 OK 88 92 100 96 2.3-2.7 235=47, 3.0/752=45...(7) HD2 ARG 70 - HB2 LEU 73 far 0 99 0 - 8.5-9.5 Violated in 0 structures by 0.00 A. Peak 240 from c13no.peaks (1.26, 1.26, 42.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 73 + HB2 LEU 73 OK 100 100 - 100 Peak 241 from c13no.peaks (0.79, 1.26, 42.84 ppm; 3.96 A): 3 out of 7 assignments used, quality = 1.00: * HG LEU 73 + HB2 LEU 73 OK 100 100 100 100 2.6-3.0 3.0=100 ?HB3 LEU 73 + HB2 LEU 73 OK 92 98 100 94 1.8-1.8 754/4.0=62, 1931/3.1=42...(5) HG LEU 73 +?HB3 LEU 73 OK 85 92 100 93 2.3-3.0 1910=44, 2.1/1920=43...(7) QD1 LEU 45 - HB2 LEU 73 far 0 63 0 - 9.6-13.6 QD1 LEU 89 - HB2 LEU 73 far 0 73 0 - 9.8-11.3 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 5 assignments used, quality = 1.00: * QD1 LEU 73 + HB2 LEU 73 OK 100 100 100 100 2.4-3.2 3.1=100 QD1 LEU 73 +?HB3 LEU 73 OK 87 92 100 95 1.9-3.2 1920=46, 2.1/1910=40...(8) ?HB3 LEU 73 + HB2 LEU 73 OK 22 39 100 54 1.8-1.8 1777/3.1=20, 237/2.9=17...(5) HB3 ARG 44 - HB2 LEU 73 far 0 93 0 - 6.5-10.2 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 2.0-2.2 3.1=100 QD2 LEU 73 +?HB3 LEU 73 OK 83 89 100 93 2.5-2.9 2.1/1920=45, 2.1/1910=43...(7) Violated in 0 structures by 0.00 A. Peak 244 from c13no.peaks (4.35, 4.35, 64.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 75 + HA PRO 75 OK 100 100 - 100 Peak 245 from c13no.peaks (2.09, 4.35, 64.12 ppm; 3.78 A): 1 out of 1 assignment used, quality = 1.00: * QB PRO 75 + HA PRO 75 OK 100 100 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 246 from c13no.peaks (1.99, 4.35, 64.12 ppm; 4.09 A): 1 out of 5 assignments used, quality = 1.00: * QG PRO 75 + HA PRO 75 OK 100 100 100 100 3.5-3.5 3.5=100 QB GLU 76 - HA PRO 75 far 0 100 0 - 5.0-5.3 QB ARG 70 - HA PRO 75 far 0 99 0 - 5.1-6.1 QB GLN 82 - HA PRO 75 far 0 96 0 - 6.2-6.9 HB2 GLU 81 - HA PRO 75 far 0 65 0 - 9.5-10.1 Violated in 0 structures by 0.00 A. Peak 247 from c13no.peaks (4.35, 2.09, 32.40 ppm; 4.06 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 75 + QB PRO 75 OK 100 100 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 248 from c13no.peaks (2.09, 2.09, 32.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB PRO 75 + QB PRO 75 OK 100 100 - 100 Peak 249 from c13no.peaks (1.99, 2.09, 32.40 ppm; 2.47 A): 1 out of 6 assignments used, quality = 1.00: * QG PRO 75 + QB PRO 75 OK 100 100 100 100 2.0-2.0 2.0=100 QB ARG 70 - QB PRO 75 far 0 99 0 - 3.8-4.5 QB GLU 76 - QB PRO 75 far 0 100 0 - 5.0-5.3 QB GLN 82 - QB PRO 75 far 0 96 0 - 5.2-5.9 HB2 GLU 81 - QB PRO 75 far 0 65 0 - 6.8-7.5 HB2 GLU 81 - QB PRO 375 far 0 65 0 - 9.4-12.5 Violated in 0 structures by 0.00 A. Peak 250 from c13no.peaks (4.19, 4.19, 58.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 76 + HA GLU 76 OK 100 100 - 100 Peak 252 from c13no.peaks (1.99, 4.19, 58.83 ppm; 2.84 A): 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 - 4.3-4.5 QB ARG 70 - HA GLU 76 far 0 96 0 - 6.8-8.5 QB GLN 82 - HA GLU 76 far 0 99 0 - 8.6-9.5 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 2 assignments used, quality = 1.00: * HA GLU 76 + QB GLU 76 OK 100 100 100 100 2.2-2.2 2.5=100 HA GLU 67 - QB GLU 76 far 0 85 0 - 10.0-11.1 Violated in 0 structures by 0.00 A. Peak 260 from c13no.peaks (1.99, 1.99, 28.30 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLU 76 + QB GLU 76 OK 100 100 - 100 Peak 262 from c13no.peaks (4.42, 4.42, 62.23 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA VAL 77 + HA VAL 77 OK 100 100 - 100 Peak 263 from c13no.peaks (2.19, 4.42, 62.23 ppm; 3.13 A): 1 out of 2 assignments used, quality = 1.00: * HB VAL 77 + HA VAL 77 OK 100 100 100 100 2.4-2.6 3.0=100 HB2 MET 83 - HA VAL 77 far 0 60 0 - 8.5-9.4 Violated in 0 structures by 0.00 A. Peak 264 from c13no.peaks (0.90, 4.42, 62.23 ppm; 3.02 A): 1 out of 3 assignments used, quality = 1.00: * QG1 VAL 77 + HA VAL 77 OK 100 100 100 100 2.1-2.4 672=100, 2763/3.0=37...(8) QG2 VAL 77 - HA VAL 77 far 0 89 0 - 3.2-3.2 QD2 LEU 86 - HA VAL 77 far 0 95 0 - 9.9-12.6 Violated in 0 structures by 0.00 A. Peak 265 from c13no.peaks (0.88, 4.42, 62.23 ppm; 3.02 A): 1 out of 3 assignments used, quality = 0.87: QG1 VAL 77 + HA VAL 77 OK 87 89 100 98 2.1-2.4 672=89, 2763/3.0=33...(8) ! QG2 VAL 77 - HA VAL 77 far 0 100 0 - 3.2-3.2 QD2 LEU 86 - HA VAL 77 far 0 100 0 - 9.9-12.6 Violated in 0 structures by 0.00 A. Peak 266 from c13no.peaks (4.42, 2.19, 34.56 ppm; 3.15 A): 1 out of 3 assignments used, quality = 1.00: * HA VAL 77 + HB VAL 77 OK 100 100 100 100 2.4-2.6 3.0=100 HA SER 79 - HB VAL 77 far 0 83 0 - 8.3-9.1 HB2 SER 79 - HB VAL 77 far 0 83 0 - 8.8-10.7 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 - 9.1-11.9 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 - 9.1-11.9 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 1 assignment used, quality = 1.00: * HB2 ARG 78 + HA ARG 78 OK 100 100 100 100 2.2-2.4 3.0=100 Violated in 0 structures by 0.00 A. Peak 272 from c13no.peaks (1.77, 4.63, 56.61 ppm; 3.56 A): 1 out of 5 assignments used, quality = 1.00: * HG2 ARG 78 + HA ARG 78 OK 100 100 100 100 2.6-3.2 2816/3.0=68, 4.1=66...(14) QE MET 83 - HA ARG 78 far 0 100 0 - 4.2-5.2 QD LYS 80 - HA ARG 78 far 0 65 0 - 5.7-8.2 QB LEU 84 - HA ARG 78 far 0 95 0 - 8.6-9.9 HB3 ARG 74 - HA ARG 78 far 0 60 0 - 9.3-9.9 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 4.3-4.5 3.0/272=87, 2806/3.0=86...(12) HE2 LYS 80 - HA ARG 78 far 0 87 0 - 5.1-8.4 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 4.3-5.2 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 2.2-2.4 3.0=100 Violated in 0 structures by 0.00 A. Peak 276 from c13no.peaks (1.70, 1.70, 32.61 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ARG 78 + HB2 ARG 78 OK 100 100 - 100 Peak 277 from c13no.peaks (1.77, 1.70, 32.61 ppm; 3.95 A): 1 out of 6 assignments used, quality = 1.00: * HG2 ARG 78 + HB2 ARG 78 OK 100 100 100 100 2.4-3.0 2.9=100 QE MET 83 - HB2 ARG 78 far 10 100 10 - 3.8-4.7 QD LYS 80 - HB2 ARG 78 far 0 65 0 - 6.4-8.8 QB LEU 84 - HB2 ARG 78 far 0 95 0 - 8.0-9.2 HB2 LEU 86 - HB2 ARG 78 far 0 100 0 - 9.0-10.9 Violated in 0 structures by 0.00 A. Peak 278 from c13no.peaks (3.06, 1.70, 32.61 ppm; 5.45 A): 1 out of 2 assignments used, quality = 1.00: * HD2 ARG 78 + HB2 ARG 78 OK 100 100 100 100 2.2-2.6 3.9=100 HE2 LYS 80 - HB2 ARG 78 far 0 87 0 - 5.8-8.8 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 2.5-3.7 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 2 assignments used, quality = 1.00: * HB2 LYS 80 + HA LYS 80 OK 100 100 100 100 2.3-2.6 3.0=100 QB ARG 66 - HA LYS 80 far 0 96 0 - 5.9-8.2 Violated in 0 structures by 0.00 A. Peak 283 from c13no.peaks (1.62, 3.79, 61.68 ppm; 3.75 A): 1 out of 2 assignments used, quality = 0.99: * HG2 LYS 80 + HA LYS 80 OK 99 100 100 99 2.5-3.6 4.1=75, 1.8/730=74...(8) Violated in 0 structures by 0.00 A. Peak 284 from c13no.peaks (1.74, 3.79, 61.68 ppm; 4.16 A increased from 3.70 A): 2 out of 6 assignments used, quality = 0.98: QB LEU 84 + HA LYS 80 OK 91 93 100 97 2.2-4.1 2.3/2861=64, 8248=48...(8) * QD LYS 80 + HA LYS 80 OK 77 100 78 100 2.1-4.3 741=87, 289/3.0=78...(18) HG2 ARG 70 - HA LYS 80 far 0 100 0 - 5.9-7.3 HG2 ARG 78 - HA LYS 80 far 0 65 0 - 7.6-8.5 HB2 LEU 86 - HA LYS 80 far 0 76 0 - 8.2-10.2 Violated in 0 structures by 0.00 A. Peak 285 from c13no.peaks (3.08, 3.79, 61.68 ppm; 4.73 A): 1 out of 3 assignments used, quality = 1.00: * HE2 LYS 80 + HA LYS 80 OK 100 100 100 100 2.9-4.6 727=100, 2.5/741=78...(16) HD2 ARG 66 - HA LYS 80 far 0 99 0 - 7.3-9.6 HD2 ARG 78 - HA LYS 80 far 0 87 0 - 7.3-7.9 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 3 assignments used, quality = 1.00: * HA LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.3-2.6 3.0=100 HA LEU 84 - HB2 LYS 80 far 0 65 0 - 4.9-6.3 HA ARG 66 - HB2 LYS 80 far 0 97 0 - 6.1-7.3 Violated in 0 structures by 0.00 A. Peak 287 from c13no.peaks (1.87, 1.87, 33.50 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 80 + HB2 LYS 80 OK 100 100 - 100 Peak 288 from c13no.peaks (1.62, 1.87, 33.50 ppm; 3.84 A): 1 out of 2 assignments used, quality = 1.00: * HG2 LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.2-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 289 from c13no.peaks (1.74, 1.87, 33.50 ppm; 3.17 A): 1 out of 6 assignments used, quality = 0.92: * QD LYS 80 + HB2 LYS 80 OK 92 100 93 100 2.3-3.5 3.3=89, 2.5/2868=37...(18) QB LEU 84 - HB2 LYS 80 far 14 93 15 - 2.3-4.2 HG2 ARG 70 - HB2 LYS 80 far 0 100 0 - 5.5-7.3 HB2 LEU 86 - HB2 LYS 80 far 0 76 0 - 9.7-11.8 HG2 ARG 78 - HB2 LYS 80 far 0 65 0 - 9.8-11.0 Violated in 1 structures by 0.02 A. Peak 290 from c13no.peaks (3.08, 1.87, 33.50 ppm; 5.28 A): 1 out of 4 assignments used, quality = 1.00: * HE2 LYS 80 + HB2 LYS 80 OK 100 100 100 100 3.6-4.3 4.8=100 HD2 ARG 66 - HB2 LYS 80 far 0 99 0 - 5.9-8.0 HD2 ARG 78 - HB2 LYS 80 far 0 87 0 - 9.7-10.3 HD2 ARG 66 - HB2 LYS 380 far 0 99 0 - 9.8-13.9 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 5 assignments used, quality = 1.00: * HB2 GLU 81 + HA GLU 81 OK 100 100 100 100 2.4-2.5 3.0=100 HB2 GLU 81 - HA GLU 381 far 0 100 0 - 4.9-8.3 QB GLN 82 - HA GLU 81 far 0 92 0 - 5.1-5.4 QG PRO 75 - HA GLU 81 far 0 65 0 - 6.2-7.5 QB GLN 82 - HA GLU 381 far 0 92 0 - 8.9-12.0 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 3 assignments used, quality = 1.00: * HB3 GLU 81 + HA GLU 81 OK 100 100 100 100 2.3-2.5 3.0=100 HB3 GLU 81 - HA GLU 381 far 0 100 0 - 5.1-8.0 HB2 LEU 65 - HA GLU 81 far 0 99 0 - 9.2-11.7 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 6 assignments used, quality = 1.00: * HG2 GLU 81 + HA GLU 81 OK 100 100 100 100 3.6-3.8 3.6=100 HG2 GLU 85 - HA GLU 81 far 5 65 8 - 3.5-5.5 QG GLN 82 - HA GLU 81 far 0 63 0 - 5.1-6.6 HG2 GLU 81 - HA GLU 381 far 0 100 0 - 5.6-9.8 HG2 GLU 85 - HA GLU 381 far 0 65 0 - 6.6-10.1 QG GLN 82 - HA GLU 381 far 0 63 0 - 8.4-13.3 Violated in 0 structures by 0.00 A. Peak 295 from c13no.peaks (3.83, 2.01, 29.28 ppm; 3.39 A): 1 out of 14 assignments used, quality = 1.00: * HA GLU 81 + HB2 GLU 81 OK 100 100 100 100 2.4-2.5 3.0=100 HD3 PRO 58 - HB3 GLU 360 far 0 81 0 - 4.0-6.6 HD3 PRO 58 - HB3 GLU 60 far 0 81 0 - 4.6-6.0 HA GLU 81 - HB2 GLU 381 far 0 100 0 - 4.9-8.3 HD3 PRO 112 - HB2 GLU 113 far 0 37 0 - 6.2-6.8 HA2 GLY 110 - HB2 GLU 113 far 0 57 0 - 7.8-8.5 QA GLY 128 - HB2 GLU 113 far 0 66 0 - 8.0-23.7 HD2 PRO 97 - HB3 GLU 360 far 0 86 0 - 8.4-11.0 HD2 PRO 97 - HB3 GLU 60 far 0 86 0 - 8.9-12.4 HA GLU 54 - HB3 GLU 60 far 0 97 0 - 9.0-10.0 QA GLY 128 - HB3 GLU 360 far 0 96 0 - 9.4-20.2 HD3 PRO 112 - HB2 GLU 381 far 0 65 0 - 9.4-13.3 HD3 PRO 112 - HB2 GLU 81 far 0 65 0 - 9.5-11.5 HD3 PRO 112 - HB3 GLU 360 far 0 60 0 - 9.9-12.9 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 11 assignments used, quality = 1.00: * HB3 GLU 81 + HB2 GLU 81 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 113 + HB2 GLU 113 OK 47 47 100 100 1.8-1.8 1.8=100 HB3 GLU 81 - HB2 GLU 381 far 0 100 0 - 2.8-6.2 HB3 GLU 113 - HB3 GLU 360 far 0 75 0 - 7.3-11.3 HG LEU 118 - HB2 GLU 113 far 0 66 0 - 7.8-8.1 HB2 LEU 65 - HB2 GLU 413 far 0 64 0 - 8.1-10.5 HG LEU 118 - HB3 GLU 360 far 0 96 0 - 8.3-10.1 HG LEU 122 - HB3 GLU 360 far 0 96 0 - 8.4-12.2 QB ARG 46 - HB2 GLU 413 far 0 56 0 - 9.0-13.6 HB VAL 104 - HB3 GLU 360 far 0 63 0 - 9.0-10.1 HB2 LEU 65 - HB3 GLU 60 far 0 95 0 - 9.2-11.5 Violated in 0 structures by 0.00 A. Peak 298 from c13no.peaks (2.42, 2.01, 29.28 ppm; 2.82 A): 1 out of 13 assignments used, quality = 0.75: * HG2 GLU 81 + HB2 GLU 81 OK 75 100 83 91 2.3-3.0 3.0=83, 1052/1050=27...(4) HG2 GLU 60 - HB3 GLU 60 far 14 92 15 - 2.8-3.0 HG2 GLU 114 - HB2 GLU 113 far 0 37 0 - 3.3-4.6 HG2 GLU 81 - HB2 GLU 381 far 0 100 0 - 3.6-7.6 HB2 PRO 58 - HB3 GLU 360 far 0 68 0 - 3.8-6.0 HG2 GLU 85 - HB2 GLU 81 far 0 65 0 - 4.9-6.8 QG GLN 82 - HB2 GLU 81 far 0 63 0 - 5.0-7.4 HG2 GLU 85 - HB2 GLU 381 far 0 65 0 - 5.7-10.0 HG2 GLU 60 - HB2 GLU 413 far 0 61 0 - 5.9-9.8 HB2 PRO 58 - HB3 GLU 60 far 0 68 0 - 5.9-7.2 QG GLN 82 - HB2 GLU 381 far 0 63 0 - 6.3-11.9 HG2 GLU 85 - HB2 GLU 113 far 0 37 0 - 7.4-10.2 HG2 GLU 60 - HB3 GLU 360 far 0 92 0 - 10.0-11.5 Violated in 4 structures by 0.03 A. Peak 299 from c13no.peaks (3.83, 1.94, 29.28 ppm; 3.48 A): 1 out of 8 assignments used, quality = 1.00: * HA GLU 81 + HB3 GLU 81 OK 100 100 100 100 2.3-2.5 3.0=100 HA GLU 81 - HB3 GLU 381 far 0 100 0 - 5.1-8.0 HD3 PRO 112 - HB3 GLU 113 far 0 25 0 - 6.7-7.3 QA GLY 128 - HB3 GLU 113 far 0 46 0 - 7.5-24.0 HD3 PRO 112 - HB3 GLU 81 far 0 65 0 - 8.3-10.2 HD2 PRO 40 - HB2 ARG 74 far 0 79 0 - 8.4-10.0 HA2 GLY 110 - HB3 GLU 113 far 0 40 0 - 9.0-10.2 HD3 PRO 112 - HB3 GLU 381 far 0 65 0 - 9.8-13.5 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 13 assignments used, quality = 1.00: * HB2 GLU 81 + HB3 GLU 81 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLU 113 + HB3 GLU 113 OK 47 47 100 100 1.8-1.8 1.8=100 HB2 GLU 81 - HB3 GLU 381 far 0 100 0 - 2.8-6.2 QB GLU 76 - HB2 ARG 74 far 0 59 0 - 3.4-4.6 HG LEU 68 - HB3 GLU 413 far 0 26 0 - 4.7-9.6 QB GLN 82 - HB3 GLU 81 far 0 92 0 - 4.9-5.6 QG PRO 75 - HB2 ARG 74 far 0 50 0 - 5.4-5.9 QB GLN 82 - HB3 GLU 381 far 0 92 0 - 7.2-10.5 HB3 GLU 60 - HB3 GLU 413 far 0 44 0 - 7.3-11.3 HB2 PRO 109 - HB3 GLU 113 far 0 30 0 - 7.5-8.4 QG PRO 75 - HB3 GLU 81 far 0 65 0 - 8.2-9.3 QG PRO 75 - HB3 GLU 381 far 0 65 0 - 9.1-12.3 QG PRO 75 - HB3 GLU 413 far 0 25 0 - 9.9-13.5 Violated in 0 structures by 0.00 A. Peak 301 from c13no.peaks (1.94, 1.94, 29.28 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 GLU 81 + HB3 GLU 81 OK 100 100 - 100 HB2 ARG 74 + HB2 ARG 74 OK 69 69 - 100 HB3 GLU 113 + HB3 GLU 113 OK 32 32 - 100 Peak 302 from c13no.peaks (2.42, 1.94, 29.28 ppm; 3.12 A): 1 out of 10 assignments used, quality = 1.00: * HG2 GLU 81 + HB3 GLU 81 OK 100 100 100 100 2.6-3.0 3.0=100 HG2 GLU 76 - HB2 ARG 74 far 4 43 10 - 2.9-4.4 HG2 GLU 85 - HB3 GLU 81 far 0 65 0 - 3.4-5.6 HG2 GLU 81 - HB3 GLU 381 far 0 100 0 - 3.5-7.8 QG GLN 82 - HB3 GLU 81 far 0 63 0 - 4.5-6.7 HG2 GLU 114 - HB3 GLU 113 far 0 25 0 - 4.9-6.2 HG2 GLU 60 - HB3 GLU 413 far 0 43 0 - 5.4-9.1 HG2 GLU 85 - HB3 GLU 381 far 0 65 0 - 6.1-10.0 QG GLN 82 - HB3 GLU 381 far 0 63 0 - 6.8-12.4 HG2 GLU 85 - HB3 GLU 113 far 0 25 0 - 7.4-10.8 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): 1 out of 12 assignments used, quality = 1.00: * QB GLN 82 + HA GLN 82 OK 100 100 100 100 2.3-2.4 2.5=100 HB2 GLU 81 - HA GLN 82 far 0 92 0 - 4.1-5.7 QB ARG 70 - HA GLN 71 far 0 43 0 - 4.2-4.5 HG LEU 93 - HA LEU 89 far 0 82 0 - 4.7-8.4 QG PRO 75 - HA GLN 71 far 0 53 0 - 5.6-7.0 HB2 GLU 81 - HA GLN 382 far 0 92 0 - 7.0-10.3 QB GLU 76 - HA GLN 71 far 0 56 0 - 7.0-8.1 HB2 PRO 109 - HA LEU 89 far 0 79 0 - 7.4-8.2 HB2 GLU 113 - HA LEU 89 far 0 66 0 - 8.0-8.6 QG PRO 75 - HA GLN 82 far 0 96 0 - 8.4-9.5 HB3 GLU 60 - HA LEU 389 far 0 81 0 - 9.1-11.9 QB ARG 70 - HA GLN 82 far 0 83 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 305 from c13no.peaks (2.44, 3.95, 58.89 ppm; 3.18 A): 2 out of 9 assignments used, quality = 0.92: * QG GLN 82 + HA GLN 82 OK 84 100 100 84 2.3-2.9 3.4=83, ~1354=4 HG3 GLN 71 + HA GLN 71 OK 50 59 90 94 2.3-3.8 3.9=53, 2928/2.9=42...(7) HG2 GLU 81 - HA GLN 82 far 0 63 0 - 3.6-5.5 QB GLU 90 - HA LEU 89 far 0 49 0 - 5.2-5.4 HG2 GLU 113 - HA LEU 89 far 0 62 0 - 6.5-9.2 HG3 GLN 59 - HA LEU 89 far 0 82 0 - 7.0-8.9 HG2 GLU 81 - HA GLN 382 far 0 63 0 - 7.5-11.9 HG3 GLN 59 - HA LEU 389 far 0 82 0 - 8.7-11.6 HG2 GLU 113 - HA GLN 82 far 0 83 0 - 9.9-13.3 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 1 assignment used, quality = 1.00: * HA GLN 82 + QB GLN 82 OK 100 100 100 100 2.3-2.4 2.5=100 Violated in 0 structures by 0.00 A. Peak 307 from c13no.peaks (2.00, 2.00, 29.65 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLN 82 + QB GLN 82 OK 100 100 - 100 Peak 308 from c13no.peaks (2.44, 2.00, 29.65 ppm; 3.33 A): 1 out of 4 assignments used, quality = 1.00: * QG GLN 82 + QB GLN 82 OK 100 100 100 100 2.0-2.0 2.1=100 HG2 GLU 81 - QB GLN 82 far 9 63 15 - 3.2-5.0 HG2 GLU 81 - QB GLN 382 far 0 63 0 - 7.4-11.1 QG GLN 82 - QB GLN 382 far 0 100 0 - 9.8-15.2 Violated in 0 structures by 0.00 A. Peak 309 from c13no.peaks (3.66, 3.66, 60.59 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA MET 83 + HA MET 83 OK 100 100 - 100 Peak 310 from c13no.peaks (2.22, 3.66, 60.59 ppm; 3.72 A): 1 out of 3 assignments used, quality = 1.00: * HB2 MET 83 + HA MET 83 OK 100 100 100 100 2.7-2.9 3.0=100 HG3 GLU 81 - HA MET 83 far 0 100 0 - 7.1-8.8 HB VAL 77 - HA MET 83 far 0 60 0 - 8.8-10.2 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 2 assignments used, quality = 1.00: * HG2 MET 83 + HA MET 83 OK 100 100 100 100 2.1-2.7 3.9=100 HB2 CYS 69 - HA MET 83 far 0 99 0 - 7.0-8.4 Violated in 0 structures by 0.00 A. Peak 312 from c13no.peaks (3.66, 2.22, 33.87 ppm; 4.21 A): 1 out of 1 assignment used, quality = 1.00: * HA MET 83 + HB2 MET 83 OK 100 100 100 100 2.7-2.9 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 2 assignments used, quality = 1.00: * HG2 MET 83 + HB2 MET 83 OK 100 100 100 100 3.0-3.0 2.9=100 HB2 CYS 69 - HB2 MET 83 far 0 99 0 - 5.7-6.8 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 9 assignments used, quality = 1.00: * QB LEU 84 + HA LEU 84 OK 100 100 100 100 2.3-2.5 2.5=100 QE MET 83 - HA LEU 84 far 0 87 0 - 4.1-5.1 HB2 LEU 86 - HA LEU 84 far 0 98 0 - 5.7-6.8 QD LYS 80 - HA LEU 84 far 0 93 0 - 6.7-8.5 HG2 ARG 70 - HA LEU 84 far 0 97 0 - 7.0-7.7 HG LEU 89 - HA LEU 84 far 0 73 0 - 8.5-10.9 QB ARG 48 - HA LEU 84 far 0 65 0 - 9.3-13.0 HG2 ARG 78 - HA LEU 84 far 0 95 0 - 9.4-11.3 Violated in 0 structures by 0.00 A. Peak 317 from c13no.peaks (1.82, 3.76, 59.70 ppm; 3.30 A): 1 out of 6 assignments used, quality = 1.00: * HG LEU 84 + HA LEU 84 OK 100 100 100 100 2.6-3.3 321/2.5=77, 3.7=71...(11) HG LEU 87 - HA LEU 84 far 7 97 8 - 2.9-4.3 HG LEU 86 - HA LEU 84 far 0 95 0 - 4.5-5.9 HG3 PRO 112 - HA LEU 84 far 0 100 0 - 8.2-11.5 HB3 ARG 74 - HA LEU 84 far 0 81 0 - 9.0-10.3 HG2 GLN 91 - HA LEU 84 far 0 85 0 - 9.2-11.6 Violated in 2 structures by 0.00 A. Peak 318 from c13no.peaks (0.74, 3.76, 59.70 ppm; 3.09 A): 2 out of 5 assignments used, quality = 1.00: * QD1 LEU 84 + HA LEU 84 OK 100 100 100 100 1.8-2.0 816=84, 2.1/317=57...(12) QD1 LEU 87 + HA LEU 84 OK 96 100 98 99 1.7-1.9 3123=76, 2.1/3128=31...(13) QD1 LEU 65 - HA LEU 84 far 0 93 0 - 6.5-7.9 QD2 LEU 89 - HA LEU 84 far 0 100 0 - 9.0-9.8 Violated in 0 structures by 0.00 A. Peak 319 from c13no.peaks (3.76, 1.76, 41.15 ppm; 3.26 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 84 + QB LEU 84 OK 100 100 100 100 2.3-2.5 2.5=100 HA LYS 80 - QB LEU 84 far 11 65 18 - 2.2-4.1 HA LEU 62 - QB LEU 84 far 0 87 0 - 7.4-8.9 Violated in 0 structures by 0.00 A. Peak 320 from c13no.peaks (1.76, 1.76, 41.15 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB LEU 84 + QB LEU 84 OK 100 100 - 100 Peak 321 from c13no.peaks (1.82, 1.76, 41.15 ppm; 2.43 A): 1 out of 7 assignments used, quality = 0.97: * HG LEU 84 + QB LEU 84 OK 97 100 100 97 2.2-2.4 2.5=88, 317/2.5=31...(11) HG LEU 87 - QB LEU 84 far 0 97 0 - 4.8-6.2 HG LEU 86 - QB LEU 84 far 0 95 0 - 5.4-7.1 HG3 PRO 112 - QB LEU 84 far 0 100 0 - 6.4-9.7 HG3 PRO 112 - QB LEU 384 far 0 100 0 - 7.4-10.4 HB3 ARG 74 - QB LEU 84 far 0 81 0 - 8.8-10.1 HG2 GLN 91 - QB LEU 84 far 0 85 0 - 9.1-11.4 Violated in 0 structures by 0.00 A. Peak 322 from c13no.peaks (0.74, 1.76, 41.15 ppm; 2.95 A): 1 out of 5 assignments used, quality = 1.00: * QD1 LEU 84 + QB LEU 84 OK 100 100 100 100 2.3-2.5 2.3=100 QD1 LEU 87 - QB LEU 84 far 0 100 0 - 3.3-3.8 QD1 LEU 65 - QB LEU 84 far 0 93 0 - 6.2-7.8 QD2 LEU 89 - QB LEU 84 far 0 100 0 - 8.5-9.5 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 12 assignments used, quality = 1.00: * QB GLU 85 + HA GLU 85 OK 100 100 100 100 2.4-2.5 2.5=100 HB2 PRO 112 - HA GLU 85 far 0 71 0 - 6.1-7.8 QG GLU 90 - HA GLU 85 far 0 89 0 - 7.3-9.6 HG3 MET 83 - HA GLU 85 far 0 65 0 - 8.1-8.6 QB GLU 67 - HA GLU 85 far 0 100 0 - 8.9-10.0 QB GLU 85 - HA GLU 385 far 0 100 0 - 9.1-11.3 QB GLN 59 - HA GLU 85 far 0 95 0 - 9.1-10.9 QB GLN 59 - HA GLU 385 far 0 95 0 - 9.2-12.0 HB2 PRO 112 - HA GLU 385 far 0 71 0 - 9.3-11.1 QB GLU 114 - HA GLU 85 far 0 98 0 - 9.4-10.9 HG2 PRO 109 - HA GLU 85 far 0 89 0 - 9.6-11.2 QB GLU 67 - HA GLU 385 far 0 100 0 - 9.9-12.2 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 3 assignments used, quality = 1.00: * HG3 GLU 85 + HA GLU 85 OK 100 100 100 100 2.6-3.6 1389=100, 1.8/326=83 HB2 LEU 89 - HA GLU 85 far 0 99 0 - 4.7-6.2 HG3 GLU 85 - HA GLU 385 far 0 100 0 - 8.7-11.2 Violated in 0 structures by 0.00 A. Peak 326 from c13no.peaks (2.39, 4.07, 59.70 ppm; 3.29 A): 1 out of 5 assignments used, quality = 0.95: * HG2 GLU 85 + HA GLU 85 OK 95 100 100 95 2.0-2.6 1390=79, 1.8/1389=60...(4) HG2 GLU 81 - HA GLU 85 far 0 65 0 - 7.6-8.7 HG2 GLU 85 - HA GLU 385 far 0 100 0 - 8.3-10.2 HG2 GLU 81 - HA GLU 385 far 0 65 0 - 9.2-13.3 HG2 GLU 114 - HA GLU 85 far 0 100 0 - 9.9-12.5 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 4 assignments used, quality = 1.00: * HA GLU 85 + QB GLU 85 OK 100 100 100 100 2.4-2.5 2.5=100 HA ALA 63 - QB GLU 385 far 0 63 0 - 6.7-9.4 HA ALA 63 - QB GLU 85 far 0 63 0 - 8.4-10.0 HA GLU 85 - QB GLU 385 far 0 100 0 - 9.1-11.3 Violated in 0 structures by 0.00 A. Peak 332 from c13no.peaks (2.12, 2.12, 30.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLU 85 + QB GLU 85 OK 100 100 - 100 Peak 334 from c13no.peaks (2.39, 2.12, 30.55 ppm; 3.45 A): 1 out of 5 assignments used, quality = 1.00: * HG2 GLU 85 + QB GLU 85 OK 100 100 100 100 2.3-2.5 2.5=100 HG2 GLU 81 - QB GLU 85 far 0 65 0 - 4.9-6.6 HG2 GLU 81 - QB GLU 385 far 0 65 0 - 7.1-11.2 HG2 GLU 85 - QB GLU 385 far 0 100 0 - 7.4-10.2 HG2 GLU 114 - QB GLU 85 far 0 100 0 - 7.9-10.7 Violated in 0 structures by 0.00 A. Peak 335 from c13no.peaks (4.19, 4.19, 58.51 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA LEU 86 + HA LEU 86 OK 100 100 - 100 HA ARG 103 + HA ARG 103 OK 66 66 - 100 Peak 336 from c13no.peaks (1.76, 4.19, 58.51 ppm; 3.19 A): 2 out of 9 assignments used, quality = 1.00: * HB2 LEU 86 + HA LEU 86 OK 100 100 100 100 2.2-2.4 2.9=100 HG3 ARG 103 + HA ARG 103 OK 47 49 98 98 2.5-3.3 3544=63, 2.5/3552=42...(14) QB LEU 84 - HA LEU 86 far 0 98 0 - 6.6-7.0 QE MET 83 - HA LEU 86 far 0 98 0 - 8.0-8.4 HG3 PRO 109 - HA LEU 86 far 0 90 0 - 8.9-9.9 HG3 ARG 123 - HA ARG 103 far 0 62 0 - 9.1-11.9 QB ARG 48 - HA LEU 86 far 0 87 0 - 9.4-13.6 HB2 ARG 108 - HA LEU 86 far 0 100 0 - 9.5-12.7 Violated in 0 structures by 0.00 A. Peak 337 from c13no.peaks (1.81, 4.19, 58.51 ppm; 3.68 A increased from 3.27 A): 1 out of 9 assignments used, quality = 1.00: * HG LEU 86 + HA LEU 86 OK 100 100 100 100 2.7-3.6 830=100, 2.1/827=86...(13) HG2 ARG 103 - HA ARG 103 poor 15 38 40 - 3.5-3.9 HG LEU 87 - HA LEU 86 far 0 100 0 - 5.2-7.2 HG3 PRO 112 - HA LEU 86 far 0 90 0 - 6.7-8.4 HB ILE 100 - HA ARG 103 far 0 65 0 - 7.0-7.6 HB3 ARG 124 - HA ARG 103 far 0 67 0 - 7.7-13.8 HG LEU 84 - HA LEU 86 far 0 95 0 - 8.3-9.0 HG2 ARG 123 - HA ARG 103 far 0 57 0 - 9.2-12.4 QB ARG 48 - HA LEU 86 far 0 76 0 - 9.4-13.6 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 3.3-3.9 4.0=100 Violated in 0 structures by 0.00 A. Peak 339 from c13no.peaks (0.89, 4.19, 58.51 ppm; 3.10 A): 1 out of 10 assignments used, quality = 0.98: * QD2 LEU 86 + HA LEU 86 OK 98 100 98 100 1.9-2.3 827=100, 2.1/830=50...(13) QD1 LEU 122 - HA ARG 103 far 1 49 3 - 3.1-4.1 QD2 LEU 122 - HA ARG 103 far 0 47 0 - 3.2-5.1 QQG VAL 104 - HA ARG 103 far 0 54 0 - 4.4-4.7 QG1 VAL 88 - HA LEU 86 far 0 89 0 - 5.3-6.3 QG2 ILE 100 - HA ARG 103 far 0 64 0 - 5.9-6.6 QD2 LEU 118 - HA ARG 103 far 0 42 0 - 7.9-9.2 QD1 ILE 100 - HA ARG 103 far 0 64 0 - 8.0-8.6 QQG VAL 104 - HA LEU 86 far 0 87 0 - 9.2-10.5 Violated in 1 structures by 0.04 A. Peak 340 from c13no.peaks (4.19, 1.76, 41.68 ppm; 4.19 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 86 + HB2 LEU 86 OK 100 100 100 100 2.2-2.4 2.9=100 Violated in 0 structures by 0.00 A. Peak 341 from c13no.peaks (1.76, 1.76, 41.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 86 + HB2 LEU 86 OK 100 100 - 100 Peak 342 from c13no.peaks (1.81, 1.76, 41.68 ppm; 3.11 A increased from 2.76 A): 1 out of 5 assignments used, quality = 1.00: * HG LEU 86 + HB2 LEU 86 OK 100 100 100 100 2.2-3.0 3.0=100 HG LEU 87 - HB2 LEU 86 far 0 100 0 - 4.8-6.8 HG LEU 84 - HB2 LEU 86 far 0 95 0 - 8.1-9.4 HG3 PRO 112 - HB2 LEU 86 far 0 90 0 - 9.0-10.8 QB ARG 48 - HB2 LEU 86 far 0 76 0 - 9.6-13.9 Violated in 0 structures by 0.00 A. Peak 343 from c13no.peaks (0.67, 1.76, 41.68 ppm; 3.84 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 86 + HB2 LEU 86 OK 100 100 100 100 2.0-2.5 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 5 assignments used, quality = 1.00: * QD2 LEU 86 + HB2 LEU 86 OK 100 100 100 100 2.2-3.0 3.1=100 QG1 VAL 88 - HB2 LEU 86 far 0 89 0 - 7.0-7.9 QG2 VAL 77 - HB2 LEU 86 far 0 100 0 - 8.2-10.0 QQG VAL 104 - HB2 LEU 86 far 0 87 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 345 from c13no.peaks (4.50, 4.50, 57.82 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 87 + HA LEU 87 OK 100 100 - 100 Peak 346 from c13no.peaks (2.33, 4.50, 57.82 ppm; 4.98 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LEU 87 + HA LEU 87 OK 100 100 100 100 3.0-3.0 3.0=100 HB VAL 88 - HA LEU 87 far 0 100 0 - 5.7-6.4 Violated in 0 structures by 0.00 A. Peak 347 from c13no.peaks (1.81, 4.50, 57.82 ppm; 3.73 A increased from 3.51 A): 1 out of 6 assignments used, quality = 1.00: * HG LEU 87 + HA LEU 87 OK 100 100 100 100 3.3-3.7 3.7=100 HG LEU 86 - HA LEU 87 far 7 100 8 - 2.9-6.2 QB ARG 48 - HA LEU 87 far 0 68 0 - 5.7-9.9 HG2 GLN 91 - HA LEU 87 far 0 60 0 - 6.2-8.0 HG LEU 84 - HA LEU 87 far 0 97 0 - 7.2-9.1 HG3 PRO 112 - HA LEU 87 far 0 95 0 - 8.4-10.8 Violated in 0 structures by 0.00 A. Peak 348 from c13no.peaks (0.74, 4.50, 57.82 ppm; 3.81 A): 1 out of 5 assignments used, quality = 0.97: * QD1 LEU 87 + HA LEU 87 OK 97 100 98 100 3.3-3.6 2.1/847=84, 4.0=84...(9) QD1 LEU 65 - HA LEU 87 far 0 93 0 - 5.1-6.1 QD2 LEU 89 - HA LEU 87 far 0 100 0 - 5.9-6.7 QD1 LEU 84 - HA LEU 87 far 0 100 0 - 6.1-6.7 Violated in 4 structures by 0.01 A. Peak 349 from c13no.peaks (1.00, 4.50, 57.82 ppm; 3.99 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 87 + HA LEU 87 OK 100 100 100 100 1.8-2.0 847=100, 2.1/348=75...(11) HG LEU 65 - HA LEU 87 far 0 76 0 - 5.7-8.8 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 1 assignment used, quality = 1.00: * HA LEU 87 + HB2 LEU 87 OK 100 100 100 100 3.0-3.0 3.0=100 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 6 assignments used, quality = 1.00: * HG LEU 87 + HB2 LEU 87 OK 100 100 100 100 2.4-2.7 3.0=100 HG LEU 86 - HB2 LEU 87 far 0 100 0 - 4.1-6.4 HG LEU 84 - HB2 LEU 87 far 0 97 0 - 4.3-6.8 HG2 GLN 91 - HB2 LEU 87 far 0 60 0 - 6.4-8.8 QB ARG 48 - HB2 LEU 87 far 0 68 0 - 6.7-10.4 HG3 PRO 112 - HB2 LEU 87 far 0 95 0 - 8.0-10.8 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 5 assignments used, quality = 1.00: * QD1 LEU 87 + HB2 LEU 87 OK 100 100 100 100 2.0-2.1 3.1=100 QD1 LEU 84 - HB2 LEU 87 far 0 100 0 - 3.8-4.4 QD1 LEU 65 - HB2 LEU 87 far 0 93 0 - 4.5-5.9 QD2 LEU 89 - HB2 LEU 87 far 0 100 0 - 7.6-8.2 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 3.1-3.2 3.1=100 HG LEU 65 - HB2 LEU 87 far 0 76 0 - 4.8-7.7 Violated in 0 structures by 0.00 A. Peak 355 from c13no.peaks (3.72, 3.72, 67.96 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA VAL 88 + HA VAL 88 OK 100 100 - 100 Peak 356 from c13no.peaks (2.32, 3.72, 67.96 ppm; 4.15 A): 2 out of 2 assignments used, quality = 1.00: * HB VAL 88 + HA VAL 88 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LEU 87 + HA VAL 88 OK 85 100 90 94 3.9-4.3 ~1119=44, 290/88=43...(7) 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 2 assignments used, quality = 1.00: * QG2 VAL 88 + HA VAL 88 OK 100 100 100 100 2.2-3.1 3.2=100 Violated in 0 structures by 0.00 A. Peak 358 from c13no.peaks (3.72, 2.32, 32.08 ppm; 4.02 A): 2 out of 2 assignments used, quality = 1.00: * HA VAL 88 + HB VAL 88 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 PRO 126 + HB2 PRO 126 OK 80 80 100 100 3.9-3.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 359 from c13no.peaks (2.32, 2.32, 32.08 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB VAL 88 + HB VAL 88 OK 100 100 - 100 HB2 PRO 126 + HB2 PRO 126 OK 88 88 - 100 Peak 360 from c13no.peaks (1.11, 2.32, 32.08 ppm; 3.48 A): 1 out of 3 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 - 8.6-10.1 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 7 assignments used, quality = 1.00: * HB2 LEU 89 + HA LEU 89 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 GLU 85 - HA GLN 82 far 0 80 0 - 4.5-6.5 HG3 GLU 85 - HA LEU 89 far 0 99 0 - 5.2-9.1 HG3 GLU 114 - HA LEU 89 far 0 100 0 - 8.0-10.0 HB2 LEU 89 - HA GLN 82 far 0 83 0 - 8.8-10.4 HG2 PRO 58 - HA LEU 89 far 0 100 0 - 9.5-11.6 HB VAL 119 - HA LEU 89 far 0 100 0 - 9.5-12.5 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 10 assignments used, quality = 1.00: * HG LEU 89 + HA LEU 89 OK 100 100 100 100 3.5-3.8 2.1/856=89, 4.3=73...(7) HB2 LEU 62 - HA LEU 89 far 0 81 0 - 5.1-6.5 QB LEU 84 - HA GLN 82 far 0 54 0 - 5.4-6.0 HG3 PRO 109 - HA LEU 89 far 0 89 0 - 6.2-7.0 HB2 ARG 78 - HA GLN 82 far 0 43 0 - 6.5-7.7 QD LYS 80 - HA GLN 382 far 0 77 0 - 7.2-12.4 QD LYS 80 - HA GLN 82 far 0 77 0 - 7.8-8.8 QB LEU 84 - HA LEU 89 far 0 73 0 - 8.0-9.2 HG LEU 89 - HA GLN 82 far 0 83 0 - 9.5-11.6 HB2 LEU 62 - HA LEU 389 far 0 81 0 - 9.5-10.9 Violated in 1 structures by 0.00 A. Peak 364 from c13no.peaks (0.81, 3.94, 59.00 ppm; 4.31 A increased from 3.45 A): 1 out of 4 assignments used, quality = 1.00: * QD1 LEU 89 + HA LEU 89 OK 100 100 100 100 3.5-4.1 3.9=100 QD2 LEU 93 - HA LEU 89 far 0 87 0 - 4.5-5.9 QD1 LEU 89 - HA GLN 82 far 0 83 0 - 6.4-9.9 HG LEU 73 - HA GLN 82 far 0 54 0 - 10.0-10.9 Violated in 0 structures by 0.00 A. Peak 365 from c13no.peaks (0.74, 3.94, 59.00 ppm; 3.28 A): 1 out of 7 assignments used, quality = 1.00: * QD2 LEU 89 + HA LEU 89 OK 100 100 100 100 2.0-3.0 856=100, 2.1/363=51...(8) QD1 LEU 65 - HA LEU 89 far 0 90 0 - 4.0-4.9 QD1 LEU 84 - HA GLN 82 far 0 82 0 - 6.3-7.4 QD1 LEU 87 - HA GLN 82 far 0 82 0 - 6.6-6.9 QD1 LEU 87 - HA LEU 89 far 0 100 0 - 7.3-7.8 QD2 LEU 89 - HA GLN 82 far 0 83 0 - 8.9-11.3 QD1 LEU 84 - HA LEU 89 far 0 100 0 - 9.2-10.0 Violated in 1 structures by 0.00 A. Peak 366 from c13no.peaks (3.94, 2.27, 42.58 ppm; 4.45 A): 1 out of 6 assignments used, quality = 1.00: * HA LEU 89 + HB2 LEU 89 OK 100 100 100 100 2.2-3.0 3.0=100 HA ALA 115 - HB2 LEU 89 far 0 100 0 - 5.8-8.1 HA ALA 116 - HB2 LEU 89 far 0 97 0 - 7.6-10.4 HA GLN 59 - HB2 LEU 89 far 0 83 0 - 8.6-10.1 HA GLN 82 - HB2 LEU 89 far 0 89 0 - 8.8-10.4 HA LEU 65 - HB2 LEU 89 far 0 87 0 - 9.9-11.0 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 5 assignments used, quality = 1.00: * HG LEU 89 + HB2 LEU 89 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 PRO 109 - HB2 LEU 89 far 0 89 0 - 5.3-7.2 HB2 LEU 62 - HB2 LEU 89 far 0 81 0 - 7.0-8.6 QB LEU 84 - HB2 LEU 89 far 0 73 0 - 7.3-9.1 HB3 ARG 108 - HB2 LEU 89 far 0 78 0 - 9.3-11.4 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 2 assignments used, quality = 1.00: * QD1 LEU 89 + HB2 LEU 89 OK 100 100 100 100 2.0-3.1 3.1=100 QD2 LEU 93 - HB2 LEU 89 far 0 87 0 - 4.7-6.8 Violated in 0 structures by 0.00 A. Peak 370 from c13no.peaks (0.74, 2.27, 42.58 ppm; 3.86 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 89 + HB2 LEU 89 OK 100 100 100 100 1.9-3.2 3.1=100 QD1 LEU 65 - HB2 LEU 89 far 0 90 0 - 5.6-6.6 QD1 LEU 87 - HB2 LEU 89 far 0 100 0 - 5.8-7.8 QD1 LEU 84 - HB2 LEU 89 far 0 100 0 - 8.3-10.3 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 2 assignments used, quality = 1.00: * QB GLU 90 + HA GLU 90 OK 100 100 100 100 2.3-2.5 2.5=100 HG2 GLU 113 - HA GLU 90 far 0 99 0 - 10.0-13.5 Violated in 0 structures by 0.00 A. Peak 373 from c13no.peaks (2.14, 4.04, 59.81 ppm; 3.55 A): 1 out of 5 assignments used, quality = 1.00: * QG GLU 90 + HA GLU 90 OK 100 100 100 100 2.0-2.9 3.4=100 QB GLU 114 - HA GLU 90 far 0 68 0 - 7.6-9.2 QB GLU 85 - HA GLU 90 far 0 89 0 - 8.2-9.5 HB2 LEU 118 - HA GLU 90 far 0 85 0 - 9.1-10.8 QB GLN 59 - HA GLU 90 far 0 57 0 - 9.5-11.3 Violated in 0 structures by 0.00 A. Peak 374 from c13no.peaks (4.04, 2.47, 30.18 ppm; 4.24 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 90 + QB GLU 90 OK 100 100 100 100 2.3-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 375 from c13no.peaks (2.47, 2.47, 30.18 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLU 90 + QB GLU 90 OK 100 100 - 100 Peak 376 from c13no.peaks (2.14, 2.47, 30.18 ppm; 4.10 A): 1 out of 6 assignments used, quality = 1.00: * QG GLU 90 + QB GLU 90 OK 100 100 100 100 2.0-2.1 2.1=100 QB GLU 85 - QB GLU 90 far 0 89 0 - 7.0-8.1 HG3 MET 83 - QB GLU 90 far 0 97 0 - 7.7-9.1 HB2 LEU 68 - QB GLU 90 far 0 76 0 - 8.6-10.9 QB GLU 114 - QB GLU 90 far 0 68 0 - 8.7-10.0 QB GLN 59 - QB GLU 90 far 0 57 0 - 9.4-11.0 Violated in 0 structures by 0.00 A. Peak 377 from c13no.peaks (3.97, 3.97, 57.62 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLN 91 + HA GLN 91 OK 100 100 - 100 Peak 378 from c13no.peaks (1.69, 3.97, 57.62 ppm; 3.90 A): 1 out of 2 assignments used, quality = 1.00: * QB GLN 91 + HA GLN 91 OK 100 100 100 100 2.2-2.5 2.5=100 HB3 LEU 87 - HA GLN 91 far 0 100 0 - 6.2-7.3 Violated in 0 structures by 0.00 A. Peak 379 from c13no.peaks (1.84, 3.97, 57.62 ppm; 4.03 A): 1 out of 4 assignments used, quality = 1.00: * HG2 GLN 91 + HA GLN 91 OK 100 100 100 100 2.7-3.9 3.6=100 HG LEU 87 - HA GLN 91 far 0 60 0 - 8.4-9.5 HG3 PRO 112 - HA GLN 91 far 0 90 0 - 9.6-11.7 QB ARG 66 - HA GLN 91 far 0 76 0 - 9.6-11.3 Violated in 0 structures by 0.00 A. Peak 380 from c13no.peaks (3.97, 1.69, 29.86 ppm; 4.91 A): 2 out of 6 assignments used, quality = 1.00: * HA GLN 91 + QB GLN 91 OK 100 100 100 100 2.2-2.5 2.5=100 HA PHE 92 + QB GLN 91 OK 76 76 100 100 3.7-4.5 4.6=100 HA GLN 59 - QB GLN 91 far 0 93 0 - 6.3-7.5 HA PRO 112 - QB GLN 91 far 0 97 0 - 6.8-8.0 HA ARG 46 - QB GLN 91 far 0 97 0 - 7.2-9.5 HA GLN 105 - QB GLN 91 far 0 100 0 - 9.4-11.3 Violated in 0 structures by 0.00 A. Peak 381 from c13no.peaks (1.69, 1.69, 29.86 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLN 91 + QB GLN 91 OK 100 100 - 100 Peak 382 from c13no.peaks (1.84, 1.69, 29.86 ppm; 3.75 A): 1 out of 5 assignments used, quality = 1.00: * HG2 GLN 91 + QB GLN 91 OK 100 100 100 100 2.1-2.3 2.5=100 HG LEU 87 - QB GLN 91 far 0 60 0 - 5.8-6.8 QB ARG 66 - QB GLN 91 far 0 76 0 - 6.6-8.2 HG3 PRO 112 - QB GLN 91 far 0 90 0 - 7.4-9.7 HG LEU 84 - QB GLN 91 far 0 85 0 - 7.7-11.1 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 1 assignment used, quality = 1.00: * HB2 PHE 92 + HA PHE 92 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 385 from c13no.peaks (3.99, 3.10, 39.89 ppm; 4.16 A): 2 out of 5 assignments used, quality = 1.00: * HA PHE 92 + HB2 PHE 92 OK 100 100 100 100 2.4-3.0 3.0=100 HA PRO 112 + HB2 PHE 92 OK 89 95 100 94 2.6-3.6 ~144=46, 3744/3185=45...(8) HA GLN 91 - HB2 PHE 92 far 0 76 0 - 5.5-6.0 HB3 SER 111 - HB2 PHE 92 far 0 100 0 - 7.1-8.8 HA GLN 105 - HB2 PHE 92 far 0 85 0 - 8.8-10.4 Violated in 0 structures by 0.00 A. Peak 386 from c13no.peaks (3.10, 3.10, 39.89 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 92 + HB2 PHE 92 OK 100 100 - 100 Peak 387 from c13no.peaks (3.75, 3.75, 57.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 93 + HA LEU 93 OK 100 100 - 100 Peak 388 from c13no.peaks (1.93, 3.75, 57.75 ppm; 3.69 A): 1 out of 7 assignments used, quality = 1.00: * HB2 LEU 93 + HA LEU 93 OK 100 100 100 100 2.8-3.0 2.9=100 HB3 GLN 101 - HA LEU 93 far 0 83 0 - 6.1-6.9 HG LEU 118 - HA LEU 93 far 0 100 0 - 6.4-7.4 HB3 PRO 112 - HA LEU 93 far 0 78 0 - 7.0-8.2 HG LEU 122 - HA LEU 93 far 0 100 0 - 8.6-11.2 HB2 LEU 65 - HA LEU 93 far 0 90 0 - 9.4-10.9 HB3 ARG 103 - HA LEU 93 far 0 93 0 - 9.5-10.8 Violated in 0 structures by 0.00 A. Peak 389 from c13no.peaks (2.00, 3.75, 57.75 ppm; 3.82 A): 1 out of 5 assignments used, quality = 1.00: * HG LEU 93 + HA LEU 93 OK 100 100 100 100 2.7-3.3 874=92, 2.1/881=82...(16) HB2 PRO 109 - HA LEU 93 far 0 99 0 - 6.7-8.6 HB3 GLU 60 - HA LEU 393 far 0 99 0 - 7.6-8.9 HB2 ARG 103 - HA LEU 93 far 0 100 0 - 8.4-9.2 QB ARG 123 - HA LEU 93 far 0 76 0 - 9.5-12.5 Violated in 0 structures by 0.00 A. Peak 390 from c13no.peaks (0.93, 3.75, 57.75 ppm; 3.97 A): 1 out of 5 assignments used, quality = 1.00: * QD1 LEU 93 + HA LEU 93 OK 100 100 100 100 3.7-3.8 4.0=100 QD1 LEU 118 - HA LEU 93 far 0 100 0 - 5.7-6.7 HB3 LEU 96 - HA LEU 93 far 0 92 0 - 6.9-7.7 QG1 VAL 88 - HA LEU 93 far 0 63 0 - 7.2-7.9 QD2 LEU 118 - HA LEU 93 far 0 83 0 - 7.4-8.2 Violated in 0 structures by 0.00 A. Peak 391 from c13no.peaks (0.80, 3.75, 57.75 ppm; 3.27 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 93 + HA LEU 93 OK 100 100 100 100 1.8-2.1 881=100, 2.1/389=51...(16) QD1 LEU 89 - HA LEU 93 far 0 87 0 - 5.8-8.6 Violated in 0 structures by 0.00 A. Peak 392 from c13no.peaks (3.75, 1.93, 41.68 ppm; 4.02 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 93 + HB2 LEU 93 OK 100 100 100 100 2.8-3.0 2.9=100 HA2 GLY 94 - HB2 LEU 93 far 0 100 0 - 4.5-5.3 HA LEU 62 - HB2 LEU 93 far 0 60 0 - 8.0-9.3 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 4 assignments used, quality = 1.00: * HG LEU 93 + HB2 LEU 93 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 PRO 109 - HB2 LEU 93 far 0 99 0 - 7.3-9.4 HB2 ARG 103 - HB2 LEU 93 far 0 100 0 - 9.5-10.4 HB3 PRO 98 - HB2 LEU 93 far 0 99 0 - 9.7-11.5 Violated in 0 structures by 0.00 A. Peak 395 from c13no.peaks (0.93, 1.93, 41.68 ppm; 3.57 A): 1 out of 5 assignments used, quality = 1.00: * QD1 LEU 93 + HB2 LEU 93 OK 100 100 100 100 2.0-2.5 3.1=100 QD1 LEU 118 - HB2 LEU 93 far 0 100 0 - 6.1-6.8 QG1 VAL 88 - HB2 LEU 93 far 0 63 0 - 7.2-8.2 QD2 LEU 118 - HB2 LEU 93 far 0 83 0 - 8.2-9.2 HB3 LEU 96 - HB2 LEU 93 far 0 92 0 - 9.2-10.1 Violated in 0 structures by 0.00 A. Peak 396 from c13no.peaks (0.80, 1.93, 41.68 ppm; 3.72 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 93 + HB2 LEU 93 OK 100 100 100 100 2.4-3.2 3.1=100 QD1 LEU 89 - HB2 LEU 93 far 0 87 0 - 4.0-7.8 Violated in 0 structures by 0.00 A. Peak 397 from c13no.peaks (3.79, 3.79, 46.54 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 94 + HA3 GLY 94 OK 100 100 - 100 Peak 398 from c13no.peaks (4.50, 4.50, 51.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 95 + HA ALA 95 OK 100 100 - 100 Peak 399 from c13no.peaks (1.61, 4.50, 51.90 ppm; 3.12 A): 1 out of 3 assignments used, quality = 1.00: * QB ALA 95 + HA ALA 95 OK 100 100 100 100 2.1-2.1 2.1=100 QG ARG 48 - HA ALA 95 far 0 99 0 - 6.4-10.1 QB ALA 95 - HA ALA 395 far 0 100 0 - 8.0-9.0 Violated in 0 structures by 0.00 A. Peak 400 from c13no.peaks (4.50, 1.61, 20.52 ppm; 2.91 A): 1 out of 2 assignments used, quality = 1.00: * HA ALA 95 + QB ALA 95 OK 100 100 100 100 2.1-2.1 2.1=100 HA ALA 95 - QB ALA 395 far 0 100 0 - 8.0-9.0 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 4 assignments used, quality = 1.00: * HB2 PRO 98 + HA PRO 98 OK 100 100 100 100 2.7-2.7 2.3=100 QG GLN 105 - HA PRO 98 far 0 100 0 - 4.6-5.3 HG2 GLN 101 - HA PRO 98 far 0 71 0 - 5.2-5.7 HB2 PRO 58 - HA PRO 98 far 0 99 0 - 9.6-11.2 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 5 assignments used, quality = 1.00: * HB3 PRO 98 + HA PRO 98 OK 100 100 100 100 2.3-2.3 2.3=100 HB2 ARG 103 - HA PRO 98 far 0 99 0 - 7.0-8.3 HG LEU 93 - HA PRO 98 far 0 99 0 - 7.5-11.2 HB VAL 104 - HA PRO 98 far 0 76 0 - 8.6-9.7 QB ARG 123 - HA PRO 98 far 0 92 0 - 9.4-13.2 Violated in 0 structures by 0.00 A. Peak 405 from c13no.peaks (3.90, 4.16, 66.36 ppm; 4.26 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 98 + HA PRO 98 OK 100 100 100 100 4.1-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 406 from c13no.peaks (4.16, 2.40, 32.61 ppm; 3.26 A): 1 out of 4 assignments used, quality = 1.00: * HA PRO 98 + HB2 PRO 98 OK 100 100 100 100 2.7-2.7 2.3=100 HA GLU 99 - HB2 PRO 98 far 0 97 0 - 4.2-4.3 HA ALA 102 - HB2 PRO 98 far 0 60 0 - 5.5-6.3 HA ARG 103 - HB2 PRO 98 far 0 81 0 - 8.5-9.7 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 2 assignments used, quality = 1.00: * HB3 PRO 98 + HB2 PRO 98 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ARG 103 - HB2 PRO 98 far 0 99 0 - 8.2-9.9 Violated in 0 structures by 0.00 A. Peak 409 from c13no.peaks (3.90, 2.40, 32.61 ppm; 4.08 A increased from 3.84 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 98 + HB2 PRO 98 OK 100 100 100 100 4.0-4.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 410 from c13no.peaks (4.16, 1.99, 32.61 ppm; 3.41 A): 1 out of 8 assignments used, quality = 1.00: * HA PRO 98 + HB3 PRO 98 OK 100 100 100 100 2.3-2.3 2.3=100 HA GLU 99 - HB3 PRO 98 far 0 97 0 - 5.6-5.7 HA ALA 102 - HB3 PRO 98 far 0 60 0 - 5.7-6.6 HA ARG 103 - HB VAL 104 far 0 53 0 - 5.8-6.0 HA ALA 102 - HB VAL 104 far 0 37 0 - 6.6-7.2 HA PRO 98 - HB VAL 104 far 0 74 0 - 8.6-9.7 HA ARG 103 - HB3 PRO 98 far 0 81 0 - 9.3-10.4 HA GLU 99 - HB VAL 104 far 0 69 0 - 9.4-10.7 Violated in 0 structures by 0.00 A. Peak 411 from c13no.peaks (2.40, 1.99, 32.61 ppm; 2.74 A): 1 out of 7 assignments used, quality = 1.00: * HB2 PRO 98 + HB3 PRO 98 OK 100 100 100 100 1.8-1.8 1.8=100 QG GLN 105 - HB VAL 104 far 0 74 0 - 5.0-5.5 HG2 GLN 101 - HB VAL 104 far 0 45 0 - 5.3-6.2 QG GLN 105 - HB3 PRO 98 far 0 100 0 - 5.9-6.8 HG2 GLN 101 - HB3 PRO 98 far 0 71 0 - 7.1-7.7 HG2 GLU 60 - HB VAL 404 far 0 72 0 - 7.3-10.9 HB2 PRO 58 - HB VAL 104 far 0 72 0 - 8.9-9.5 Violated in 0 structures by 0.00 A. Peak 412 from c13no.peaks (1.99, 1.99, 32.61 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 PRO 98 + HB3 PRO 98 OK 100 100 - 100 HB VAL 104 + HB VAL 104 OK 49 49 - 100 Peak 413 from c13no.peaks (3.90, 1.99, 32.61 ppm; 4.05 A increased from 3.81 A): 1 out of 2 assignments used, quality = 1.00: * HD2 PRO 98 + HB3 PRO 98 OK 100 100 100 100 3.9-3.9 3.0=100 HA ALA 116 - HB VAL 104 far 0 41 0 - 4.8-6.6 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 13 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 0 95 0 - 3.5-15.9 HB2 GLN 101 - HA GLU 99 far 0 97 0 - 6.6-7.2 HB3 PRO 97 - HA GLU 99 far 0 97 0 - 6.7-6.9 HG LEU 68 - HA PHE 50 far 0 84 0 - 7.0-9.4 HG3 GLN 101 - HA GLU 99 far 0 99 0 - 7.8-8.2 QG PRO 126 - HA GLU 99 far 0 78 0 - 7.8-15.2 HB2 GLU 125 - HA PHE 350 far 0 77 0 - 8.2-21.2 HB3 PRO 58 - HA PHE 50 far 0 45 0 - 8.5-10.2 QB GLU 54 - HA GLU 399 far 0 63 0 - 8.9-11.5 QG PRO 126 - HA PHE 350 far 0 61 0 - 9.3-23.1 HB3 PRO 97 - HA PHE 50 far 0 79 0 - 9.7-12.5 HB2 GLN 101 - HA PHE 50 far 0 79 0 - 9.9-13.6 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 3 assignments used, quality = 1.00: * QG GLU 99 + HA GLU 99 OK 100 100 100 100 2.6-3.3 3.4=100 HG3 GLU 60 - HA PHE 50 far 0 72 0 - 6.1-9.4 HB2 PRO 126 - HA GLU 99 far 0 68 0 - 8.3-18.1 Violated in 0 structures by 0.00 A. Peak 417 from c13no.peaks (4.15, 2.04, 28.97 ppm; 2.93 A): 1 out of 4 assignments used, quality = 1.00: * HA GLU 99 + QB GLU 99 OK 100 100 100 100 2.2-2.3 2.5=100 HD2 PRO 112 - HB2 GLU 113 far 0 45 0 - 4.7-5.3 HA PRO 98 - QB GLU 99 far 0 97 0 - 5.1-5.5 HA ALA 102 - QB GLU 99 far 0 85 0 - 7.4-7.8 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 5 assignments used, quality = 1.00: * QG GLU 99 + QB GLU 99 OK 100 100 100 100 2.0-2.1 2.1=100 HG3 GLU 60 - HB2 GLU 413 far 0 48 0 - 5.7-11.1 HB2 PRO 126 - QB GLU 99 far 0 68 0 - 7.2-15.1 HB VAL 88 - HB2 GLU 413 far 0 49 0 - 8.8-12.5 HB VAL 88 - HB2 GLU 113 far 0 49 0 - 9.0-12.3 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 4 assignments used, quality = 1.00: * HB ILE 100 + HA ILE 100 OK 100 100 100 100 2.6-2.9 3.0=100 HG2 ARG 103 + HA ILE 100 OK 84 87 98 99 1.9-3.8 3548=82, 1.8/3549=64...(7) HG2 ARG 123 - HA ILE 100 far 0 99 0 - 5.0-8.6 HB3 ARG 124 - HA ILE 100 far 0 90 0 - 6.3-10.5 Violated in 0 structures by 0.00 A. Peak 422 from c13no.peaks (0.90, 4.01, 63.38 ppm; 3.09 A): 1 out of 5 assignments used, quality = 0.99: * QG2 ILE 100 + HA ILE 100 OK 99 100 100 99 1.9-2.2 3.2=90, 1674/3.0=37...(17) QD1 ILE 100 - HA ILE 100 far 0 83 0 - 3.9-4.2 QQG VAL 104 - HA ILE 100 far 0 63 0 - 4.4-5.4 HB3 LEU 96 - HA ILE 100 far 0 83 0 - 5.3-6.7 QD2 LEU 118 - HA ILE 100 far 0 92 0 - 8.9-10.3 Violated in 0 structures by 0.00 A. Peak 423 from c13no.peaks (1.58, 4.01, 63.38 ppm; 3.98 A): 1 out of 2 assignments used, quality = 1.00: * HG12 ILE 100 + HA ILE 100 OK 100 100 100 100 3.5-3.7 3.9=100 HB3 LEU 122 - HA ILE 100 far 12 99 13 - 3.2-5.9 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 2.9-3.7 3.9=87, 3.2/422=64...(14) Violated in 0 structures by 0.00 A. Peak 425 from c13no.peaks (0.88, 4.01, 63.38 ppm; 3.09 A): 1 out of 5 assignments used, quality = 0.82: QG2 ILE 100 + HA ILE 100 OK 82 83 100 99 1.9-2.2 3.2=90, 3.2/424=37...(16) QD2 LEU 122 - HA ILE 100 poor 17 96 28 63 1.9-6.6 2.1/4005=44...(5) QD1 LEU 122 - HA ILE 100 far 5 97 5 - 2.8-5.7 ! QD1 ILE 100 - HA ILE 100 far 0 100 0 - 3.9-4.2 QQG VAL 104 - HA ILE 100 far 0 99 0 - 4.4-5.4 Violated in 0 structures by 0.00 A. Peak 426 from c13no.peaks (4.01, 1.81, 38.78 ppm; 3.93 A): 1 out of 1 assignment used, quality = 1.00: * HA ILE 100 + HB ILE 100 OK 100 100 100 100 2.6-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 427 from c13no.peaks (1.81, 1.81, 38.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB ILE 100 + HB ILE 100 OK 100 100 - 100 Peak 428 from c13no.peaks (0.90, 1.81, 38.78 ppm; 2.97 A): 3 out of 5 assignments used, quality = 1.00: * QG2 ILE 100 + HB ILE 100 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 ILE 100 + HB ILE 100 OK 80 83 100 97 2.3-2.5 3.2=78, 3488/3495=23...(12) HB3 LEU 96 + HB ILE 100 OK 23 83 35 79 2.4-4.6 3.1/3463=26, 3.1/3464=24...(11) QQG VAL 104 - HB ILE 100 far 0 63 0 - 3.8-4.7 QD2 LEU 118 - HB ILE 100 far 0 92 0 - 8.5-9.8 Violated in 0 structures by 0.00 A. Peak 429 from c13no.peaks (1.58, 1.81, 38.78 ppm; 3.39 A): 1 out of 3 assignments used, quality = 1.00: * HG12 ILE 100 + HB ILE 100 OK 100 100 100 100 2.4-2.6 2.9=100 HB3 LEU 122 - HB ILE 100 far 0 99 0 - 3.9-7.1 QB ALA 63 - HB ILE 400 far 0 63 0 - 10.0-12.6 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 2.5-3.0 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 5 assignments used, quality = 1.00: * QD1 ILE 100 + HB ILE 100 OK 98 100 100 98 2.3-2.5 631=85, 3488/3495=27...(12) QG2 ILE 100 + HB ILE 100 OK 83 83 100 100 2.1-2.1 2.1=100 QD2 LEU 122 - HB ILE 100 far 5 96 5 - 1.9-7.8 QD1 LEU 122 - HB ILE 100 far 2 97 3 - 2.8-6.0 QQG VAL 104 - HB ILE 100 far 0 99 0 - 3.8-4.7 Violated in 0 structures by 0.00 A. Peak 432 from c13no.peaks (3.56, 3.56, 60.67 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLN 101 + HA GLN 101 OK 100 100 - 100 Peak 433 from c13no.peaks (2.06, 3.56, 60.67 ppm; 3.19 A): 2 out of 6 assignments used, quality = 1.00: * HB2 GLN 101 + HA GLN 101 OK 100 100 100 100 2.4-2.5 3.0=100 HG3 GLN 101 + HA GLN 101 OK 99 100 100 100 2.8-3.0 4089=62, 1.8/656=59...(17) QB GLU 99 - HA GLN 101 far 0 97 0 - 6.9-7.4 HB3 PRO 58 - HA GLN 101 far 0 87 0 - 6.9-7.9 HB3 PRO 97 - HA GLN 101 far 0 78 0 - 8.1-8.3 HB2 GLU 125 - HA GLN 101 far 0 100 0 - 9.3-14.6 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 4 assignments used, quality = 0.98: * HG2 GLN 101 + HA GLN 101 OK 98 98 100 100 2.4-2.7 656=97, 1.8/4089=68...(17) QG GLU 99 - HA GLN 101 far 0 65 0 - 6.1-7.0 HB2 PRO 58 - HA GLN 101 far 0 63 0 - 6.9-7.9 HG3 GLU 60 - HA GLN 401 far 0 97 0 - 8.3-11.0 Violated in 0 structures by 0.00 A. Peak 435 from c13no.peaks (3.56, 2.06, 29.70 ppm; 3.83 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 101 + HB2 GLN 101 OK 100 100 100 100 2.4-2.5 3.0=100 HA GLN 101 - HB2 GLU 125 far 0 84 0 - 9.3-14.6 Violated in 0 structures by 0.00 A. Peak 436 from c13no.peaks (2.06, 2.06, 29.70 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 GLN 101 + HB2 GLN 101 OK 100 100 - 100 HB2 GLU 125 + HB2 GLU 125 OK 84 84 - 100 Peak 437 from c13no.peaks (2.37, 2.06, 29.70 ppm; 2.86 A): 1 out of 6 assignments used, quality = 0.96: * HG2 GLN 101 + HB2 GLN 101 OK 96 98 100 98 2.3-2.5 3.0=87, 434/3.0=34...(11) QG GLU 99 - HB2 GLU 125 far 0 49 0 - 5.0-14.0 QG GLU 99 - HB2 GLN 101 far 0 65 0 - 5.3-7.1 HB2 PRO 58 - HB2 GLN 101 far 0 63 0 - 6.0-7.5 HG3 GLU 60 - HB2 GLN 401 far 0 97 0 - 8.8-12.0 HG3 GLU 60 - HB2 GLU 425 far 0 78 0 - 9.3-18.4 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 QB ALA 55 - HA ALA 402 far 0 95 0 - 8.7-10.1 HB3 LEU 118 - HA ALA 102 far 0 83 0 - 9.0-10.1 Violated in 0 structures by 0.00 A. Peak 440 from c13no.peaks (4.13, 1.45, 18.62 ppm; 2.56 A): 1 out of 4 assignments used, quality = 1.00: * HA ALA 102 + QB ALA 102 OK 100 100 100 100 2.1-2.1 2.1=100 HA PRO 98 - QB ALA 102 far 0 60 0 - 2.7-3.7 HA GLU 99 - QB ALA 102 far 0 85 0 - 3.3-3.9 HA ARG 74 - QB ALA 42 far 0 67 0 - 8.5-11.2 Violated in 0 structures by 0.00 A. Peak 441 from c13no.peaks (1.45, 1.45, 18.62 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB ALA 102 + QB ALA 102 OK 100 100 - 100 QB ALA 42 + QB ALA 42 OK 66 66 - 100 Peak 442 from c13no.peaks (4.18, 4.18, 58.27 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ARG 103 + HA ARG 103 OK 100 100 - 100 HA LEU 86 + HA LEU 86 OK 66 66 - 100 Peak 443 from c13no.peaks (2.00, 4.18, 58.27 ppm; 3.18 A increased from 2.99 A): 1 out of 10 assignments used, quality = 1.00: * HB2 ARG 103 + HA ARG 103 OK 100 100 100 100 3.0-3.0 3.0=100 HB3 PRO 126 - HA ARG 103 far 0 93 0 - 6.0-16.7 QB GLN 82 - HA LEU 86 far 0 69 0 - 7.3-8.1 QB ARG 123 - HA ARG 103 far 0 78 0 - 7.9-10.3 HG LEU 93 - HA ARG 103 far 0 100 0 - 8.0-11.2 HG LEU 93 - HA LEU 86 far 0 69 0 - 8.7-12.7 HB3 PRO 98 - HA ARG 103 far 0 99 0 - 9.3-10.4 HB2 PRO 109 - HA LEU 86 far 0 68 0 - 9.4-10.9 HB2 GLU 113 - HA LEU 86 far 0 49 0 - 9.7-11.4 HB2 GLU 81 - HA LEU 86 far 0 54 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 444 from c13no.peaks (1.92, 4.18, 58.27 ppm; 3.27 A): 1 out of 9 assignments used, quality = 1.00: * HB3 ARG 103 + HA ARG 103 OK 100 100 100 100 2.3-2.6 3.0=100 HG LEU 122 - HA ARG 103 far 0 85 0 - 4.1-7.1 HB3 GLU 125 - HA ARG 103 far 0 83 0 - 6.2-12.0 HB3 PRO 112 - HA LEU 86 far 0 67 0 - 6.9-8.0 HB3 PRO 109 - HA LEU 86 far 0 34 0 - 7.7-9.3 HB2 ARG 124 - HA ARG 103 far 0 87 0 - 8.6-13.3 HB3 GLU 81 - HA LEU 86 far 0 43 0 - 8.7-9.9 HG LEU 118 - HA ARG 103 far 0 85 0 - 9.3-10.5 HB2 LEU 93 - HA LEU 86 far 0 58 0 - 9.4-11.1 Violated in 0 structures by 0.00 A. Peak 445 from c13no.peaks (3.24, 4.18, 58.27 ppm; 3.92 A): 1 out of 3 assignments used, quality = 1.00: * QD ARG 103 + HA ARG 103 OK 100 100 100 100 2.0-3.7 3552=99, 2.5/3544=74...(13) HD2 ARG 108 - HA LEU 86 far 0 38 0 - 8.3-12.0 QD ARG 124 - HA ARG 103 far 0 76 0 - 8.5-13.7 Violated in 0 structures by 0.00 A. Peak 446 from c13no.peaks (4.18, 2.00, 31.19 ppm; 3.58 A): 1 out of 3 assignments used, quality = 1.00: * HA ARG 103 + HB2 ARG 103 OK 100 100 100 100 3.0-3.0 3.0=100 HA LEU 118 - HB2 ARG 103 far 0 97 0 - 6.3-8.1 HA PRO 98 - HB2 ARG 103 far 0 81 0 - 7.0-8.3 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 = 0.89: * HG2 ARG 103 + HB2 ARG 103 OK 89 100 100 89 2.2-2.4 3.0=66, 3564/3.8=19...(11) HB2 LEU 122 - HB2 ARG 103 far 11 92 13 - 2.6-4.8 HB ILE 100 - HB2 ARG 103 far 0 87 0 - 4.4-5.2 HG2 ARG 123 - HB2 ARG 103 far 0 97 0 - 6.5-9.6 Violated in 0 structures by 0.00 A. Peak 449 from c13no.peaks (3.24, 2.00, 31.19 ppm; 3.66 A): 1 out of 3 assignments used, quality = 1.00: * QD ARG 103 + HB2 ARG 103 OK 100 100 100 100 2.7-3.3 3.4=100 QD ARG 124 - HB2 ARG 103 far 0 76 0 - 7.4-11.8 HD3 PRO 97 - HB2 ARG 103 far 0 99 0 - 7.8-8.9 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 5 assignments used, quality = 1.00: * HB VAL 104 + HA VAL 104 OK 100 100 100 100 2.3-2.5 3.0=100 HB2 PRO 109 - HA VAL 104 far 0 71 0 - 6.4-7.6 HB3 GLN 101 - HA VAL 104 far 0 92 0 - 7.8-8.2 QB ARG 123 - HA VAL 104 far 0 99 0 - 8.0-9.9 HB3 PRO 126 - HA VAL 104 far 0 90 0 - 8.9-17.6 Violated in 0 structures by 0.00 A. Peak 452 from c13no.peaks (0.87, 3.80, 65.63 ppm; 2.92 A): 2 out of 5 assignments used, quality = 1.00: * QQG VAL 104 + HA VAL 104 OK 100 100 100 100 2.1-2.4 2.3=100 QD1 LEU 122 + HA VAL 104 OK 39 100 98 40 1.9-2.8 726/3.0=17, 3994/3572=13...(5) QD2 LEU 122 - HA VAL 104 far 0 100 0 - 3.2-5.2 QG2 ILE 100 - HA VAL 104 far 0 63 0 - 5.9-8.0 QD1 ILE 100 - HA VAL 104 far 0 99 0 - 7.9-8.7 Violated in 0 structures by 0.00 A. Peak 454 from c13no.peaks (3.80, 1.97, 32.55 ppm; 3.39 A): 1 out of 4 assignments used, quality = 1.00: * HA VAL 104 + HB VAL 104 OK 100 100 100 100 2.3-2.5 3.0=100 HA3 GLY 94 - HB3 PRO 98 far 0 70 0 - 7.0-7.8 HA3 GLY 94 - HB VAL 104 far 0 98 0 - 7.6-9.6 HD2 PRO 97 - HB3 PRO 98 far 0 53 0 - 8.2-8.2 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): 2 out of 10 assignments used, quality = 1.00: * QQG VAL 104 + HB VAL 104 OK 100 100 100 100 1.9-1.9 1.9=100 QD1 LEU 122 + HB VAL 104 OK 30 100 90 34 1.8-3.1 726/728=17, 452/3.0=12...(4) QD2 LEU 122 - HB VAL 104 far 2 100 3 - 3.0-5.7 QG2 ILE 100 - HB VAL 104 far 0 63 0 - 4.6-6.9 QD1 ILE 100 - HB VAL 104 far 0 99 0 - 6.2-7.6 QQG VAL 104 - HB3 PRO 98 far 0 74 0 - 7.4-8.0 QD1 ILE 100 - HB3 PRO 98 far 0 71 0 - 7.9-8.3 QG2 ILE 100 - HB3 PRO 98 far 0 39 0 - 8.3-8.9 QD2 LEU 122 - HB3 PRO 98 far 0 73 0 - 8.7-12.2 QD1 LEU 122 - HB3 PRO 98 far 0 74 0 - 8.8-10.6 Violated in 0 structures by 0.00 A. Peak 458 from c13no.peaks (3.97, 3.97, 59.38 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLN 105 + HA GLN 105 OK 100 100 - 100 Peak 459 from c13no.peaks (2.09, 3.97, 59.38 ppm; 2.91 A): 1 out of 4 assignments used, quality = 1.00: * QB GLN 105 + HA GLN 105 OK 100 100 100 100 2.3-2.4 2.5=100 HG2 PRO 109 - HA GLN 105 far 0 97 0 - 6.5-7.6 HB2 LEU 118 - HA GLN 105 far 0 68 0 - 6.5-7.5 QB GLU 114 - HA GLN 105 far 0 85 0 - 8.9-9.9 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 2 assignments used, quality = 0.99: * QG GLN 105 + HA GLN 105 OK 99 100 100 99 2.5-2.7 1418=86, 1215/3.0=48...(11) HG2 GLN 101 - HA GLN 105 far 0 68 0 - 5.4-6.1 Violated in 0 structures by 0.00 A. Peak 461 from c13no.peaks (3.97, 2.09, 28.70 ppm; 3.09 A): 1 out of 4 assignments used, quality = 1.00: * HA GLN 105 + QB GLN 105 OK 100 100 100 100 2.3-2.4 2.5=100 QA GLY 106 - QB GLN 105 far 0 78 0 - 3.6-3.7 QA GLY 127 - QB GLN 105 far 0 99 0 - 5.7-17.9 HA GLN 91 - QB GLN 105 far 0 100 0 - 8.7-10.4 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 3 assignments used, quality = 1.00: * QG GLN 105 + QB GLN 105 OK 100 100 100 100 1.9-2.0 2.1=100 HG2 GLN 101 - QB GLN 105 far 0 68 0 - 5.0-6.0 HB2 PRO 98 - QB GLN 105 far 0 100 0 - 7.4-8.4 Violated in 0 structures by 0.00 A. Peak 464 from c13no.peaks (3.95, 3.95, 46.37 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QA GLY 106 + QA GLY 106 OK 100 100 - 100 QA GLY 121 + QA GLY 121 OK 43 43 - 100 Peak 465 from c13no.peaks (4.33, 4.33, 55.72 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA GLN 107 + HA GLN 107 OK 100 100 - 100 HA ALA 61 + HA ALA 61 OK 91 91 - 100 HA ARG 108 + HA ARG 108 OK 54 54 - 100 Peak 466 from c13no.peaks (2.30, 4.33, 55.72 ppm; 3.11 A): 1 out of 8 assignments used, quality = 1.00: * QB GLN 107 + HA GLN 107 OK 100 100 100 100 2.1-2.5 2.5=100 HB2 GLN 64 - HA ALA 61 far 0 84 0 - 3.3-4.2 QB GLN 107 - HA ARG 108 far 0 61 0 - 3.9-4.2 HB VAL 88 - HA ALA 61 far 0 67 0 - 6.6-9.8 HB VAL 119 - HA ALA 361 far 0 54 0 - 8.3-12.8 HG3 GLU 114 - HA ARG 108 far 0 30 0 - 8.4-9.7 HG3 GLU 114 - HA ALA 361 far 0 54 0 - 8.8-11.5 QG GLU 125 - HA GLN 107 far 0 100 0 - 9.5-17.8 Violated in 0 structures by 0.00 A. Peak 467 from c13no.peaks (2.44, 4.33, 55.72 ppm; 3.54 A): 1 out of 5 assignments used, quality = 1.00: * QG GLN 107 + HA GLN 107 OK 100 100 100 100 2.1-3.1 3.4=100 QG GLN 107 - HA ARG 108 far 0 61 0 - 3.9-5.7 HG3 GLN 59 - HA ALA 361 far 0 91 0 - 5.3-6.2 HG2 GLU 113 - HA ALA 361 far 0 59 0 - 5.5-8.5 HG3 GLN 59 - HA ALA 61 far 0 91 0 - 8.7-9.3 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 4 assignments used, quality = 1.00: * HA GLN 107 + QB GLN 107 OK 100 100 100 100 2.1-2.5 2.5=100 HA ARG 108 - QB GLN 107 far 0 96 0 - 3.9-4.2 HA LEU 122 - QB GLN 107 far 0 89 0 - 7.7-9.2 HB2 SER 111 - QB GLN 107 far 0 87 0 - 9.5-10.7 Violated in 0 structures by 0.00 A. Peak 469 from c13no.peaks (2.30, 2.30, 29.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLN 107 + QB GLN 107 OK 100 100 - 100 Peak 470 from c13no.peaks (2.44, 2.30, 29.57 ppm; 3.26 A): 1 out of 1 assignment used, quality = 1.00: * QG GLN 107 + QB GLN 107 OK 100 100 100 100 2.0-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 471 from c13no.peaks (4.46, 4.46, 62.99 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 109 + HA PRO 109 OK 100 100 - 100 Peak 472 from c13no.peaks (1.99, 4.46, 62.99 ppm; 3.51 A): 1 out of 4 assignments used, quality = 1.00: * HB2 PRO 109 + HA PRO 109 OK 100 100 100 100 2.3-2.3 2.3=100 HG LEU 93 - HA PRO 109 far 0 99 0 - 6.9-9.3 HB2 GLU 113 - HA PRO 109 far 0 68 0 - 7.3-7.9 HB VAL 104 - HA PRO 109 far 0 71 0 - 7.9-9.5 Violated in 0 structures by 0.00 A. Peak 473 from c13no.peaks (2.10, 4.46, 62.99 ppm; 3.70 A): 1 out of 6 assignments used, quality = 0.98: QB GLU 114 + HA PRO 109 OK 98 99 100 100 2.4-3.1 477/2.3=87, 3856=65...(10) ! HG2 PRO 109 - HA PRO 109 far 0 100 0 - 3.9-3.9 HB2 LEU 118 - HA PRO 109 far 0 92 0 - 6.0-7.7 QB GLU 67 - HA PRO 409 far 0 90 0 - 8.8-12.9 QB GLU 85 - HA PRO 109 far 0 89 0 - 9.5-12.3 QB GLN 105 - HA PRO 109 far 0 97 0 - 10.0-10.8 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 3.6-3.6 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; 2.69 A increased from 2.54 A): 1 out of 7 assignments used, quality = 0.75: QB GLU 114 + HB2 PRO 109 OK 75 99 100 77 1.9-2.6 473/2.3=34, 1282/3704=26...(8) ! HG2 PRO 109 - HB2 PRO 109 far 0 100 0 - 3.0-3.0 HB2 LEU 118 - HB2 PRO 109 far 0 92 0 - 4.4-5.6 QB GLU 67 - HB2 PRO 409 far 0 90 0 - 8.5-13.0 HB2 PRO 112 - HB2 PRO 109 far 0 99 0 - 8.6-8.9 QB GLN 105 - HB2 PRO 109 far 0 97 0 - 9.2-10.0 QB GLU 85 - HB2 PRO 109 far 0 89 0 - 9.8-12.0 Violated in 0 structures by 0.00 A. Peak 478 from c13no.peaks (3.66, 1.99, 32.18 ppm; 4.36 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 109 + HB2 PRO 109 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 480 from c13no.peaks (3.82, 4.28, 45.43 ppm; 2.90 A): 1 out of 2 assignments used, quality = 1.00: * HA2 GLY 110 + HA3 GLY 110 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 PRO 112 - HA3 GLY 110 far 0 95 0 - 6.6-6.8 Violated in 0 structures by 0.00 A. Peak 481 from c13no.peaks (4.28, 3.82, 45.43 ppm; 2.93 A): 1 out of 2 assignments used, quality = 1.00: * HA3 GLY 110 + HA2 GLY 110 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 SER 111 - HA2 GLY 110 far 0 60 0 - 4.7-5.8 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 10 assignments used, quality = 1.00: * HB2 PRO 112 + HA PRO 112 OK 100 100 100 100 2.7-2.7 2.3=100 QB GLN 59 - HA PRO 112 far 0 96 0 - 5.1-6.6 QB GLU 114 - HA PRO 112 far 0 90 0 - 5.2-6.0 HG2 PRO 109 - HA PRO 112 far 0 99 0 - 5.3-6.0 QB GLN 59 - HA PRO 412 far 0 96 0 - 6.1-8.1 QB GLU 85 - HA PRO 112 far 0 71 0 - 6.9-8.3 QB GLU 67 - HA PRO 412 far 0 73 0 - 7.4-11.5 HB2 LEU 118 - HA PRO 112 far 0 76 0 - 7.8-9.3 HB2 GLU 60 - HA PRO 412 far 0 63 0 - 8.1-9.8 HB3 PRO 58 - HA PRO 112 far 0 76 0 - 9.6-11.2 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 1 assignment used, quality = 1.00: * HG2 PRO 112 + HA PRO 112 OK 100 100 100 100 3.9-4.0 3.8=100 Violated in 0 structures by 0.00 A. Peak 486 from c13no.peaks (3.98, 2.10, 32.80 ppm; 3.52 A): 1 out of 8 assignments used, quality = 1.00: * HA PRO 112 + HB2 PRO 112 OK 100 100 100 100 2.7-2.7 2.3=100 HB3 SER 111 - HB2 PRO 112 far 0 93 0 - 5.2-6.9 HA PHE 92 - HB2 PRO 112 far 0 95 0 - 5.6-6.5 HA GLN 59 - HB2 PRO 112 far 0 73 0 - 5.7-6.8 HA GLN 59 - HB2 PRO 412 far 0 73 0 - 6.7-8.9 HA GLN 71 - HB3 PRO 38 far 0 87 0 - 7.2-11.2 HA PHE 92 - HB2 PRO 412 far 0 95 0 - 9.3-10.0 HA GLN 91 - HB2 PRO 112 far 0 97 0 - 9.5-10.4 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 2 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 - 8.3-8.8 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 10 assignments used, quality = 1.00: * HB2 GLU 113 + HA GLU 113 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 GLU 60 - HA GLU 413 far 0 96 0 - 5.4-9.1 HG LEU 68 - HA GLU 413 far 0 76 0 - 6.3-10.7 HG LEU 68 - HA ARG 66 far 0 37 0 - 6.7-8.4 HB2 GLU 113 - HA ARG 366 far 0 58 0 - 7.1-10.3 HB2 PRO 109 - HA GLU 113 far 0 68 0 - 7.3-7.8 HB2 GLU 81 - HA ARG 66 far 0 57 0 - 7.8-9.8 HG LEU 93 - HA GLU 113 far 0 83 0 - 8.8-11.2 HB2 GLU 81 - HA ARG 366 far 0 57 0 - 9.0-13.3 QB GLN 82 - HA ARG 66 far 0 44 0 - 9.2-10.4 Violated in 0 structures by 0.00 A. Peak 491 from c13no.peaks (2.22, 3.80, 61.11 ppm; 3.39 A): 1 out of 6 assignments used, quality = 0.93: * HG3 GLU 113 + HA GLU 113 OK 93 100 93 100 2.7-3.2 1431=100, 1.8/1429=63...(13) HG3 GLU 113 - HA ARG 366 far 0 58 0 - 5.3-9.4 HG3 GLU 67 - HA GLU 413 far 0 57 0 - 6.0-9.7 HG3 GLU 67 - HA ARG 66 far 0 26 0 - 6.6-7.2 HB2 MET 83 - HA ARG 66 far 0 57 0 - 7.0-8.2 HG3 GLU 81 - HA ARG 66 far 0 57 0 - 8.7-11.5 Violated in 0 structures by 0.00 A. Peak 492 from c13no.peaks (2.46, 3.80, 61.11 ppm; 3.70 A): 1 out of 10 assignments used, quality = 1.00: * HG2 GLU 113 + HA GLU 113 OK 100 100 100 100 3.0-3.5 1429=100, 1.8/1431=82...(15) HG3 GLN 64 - HA GLU 413 lone 1 89 98 1 2.1-3.5 HG2 GLU 113 - HA ARG 366 far 0 58 0 - 4.3-9.3 HG3 GLN 59 - HA GLU 113 far 0 90 0 - 5.6-6.4 HG3 GLN 64 - HA ARG 66 far 0 46 0 - 7.6-8.9 QB GLU 90 - HA ARG 66 far 0 56 0 - 8.0-9.0 HG3 GLN 71 - HA ARG 66 far 0 47 0 - 8.3-10.0 HG3 GLN 59 - HA ARG 366 far 0 47 0 - 9.0-13.7 HG3 GLN 59 - HA GLU 413 far 0 90 0 - 9.1-11.6 QG GLN 82 - HA ARG 66 far 0 41 0 - 9.9-10.9 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 15 assignments used, quality = 1.00: * HA GLU 113 + HB2 GLU 113 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 PRO 97 - QB GLU 99 far 0 42 0 - 5.1-6.4 HA LYS 80 - HB2 GLU 81 far 0 64 0 - 5.7-6.0 HD2 PRO 126 - QB GLU 99 far 0 36 0 - 5.9-14.2 HD3 PRO 112 - HB2 GLU 113 far 0 99 0 - 6.2-6.8 HA LEU 62 - HB2 GLU 413 far 0 89 0 - 6.9-9.8 HA ARG 66 - HB2 GLU 413 far 0 100 0 - 7.1-10.3 HA2 GLY 110 - HB2 GLU 113 far 0 81 0 - 7.8-8.5 HA ARG 66 - HB2 GLU 81 far 0 67 0 - 7.8-9.8 HA LYS 80 - HB2 GLU 381 far 0 64 0 - 8.8-12.2 HA ARG 66 - HB2 GLU 381 far 0 67 0 - 9.0-13.3 HA3 GLY 94 - QB GLU 99 far 0 54 0 - 9.1-10.4 HD3 PRO 112 - HB2 GLU 381 far 0 64 0 - 9.4-13.3 HD3 PRO 112 - HB2 GLU 81 far 0 64 0 - 9.5-11.5 HA VAL 104 - QB GLU 99 far 0 59 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 494 from c13no.peaks (2.02, 2.02, 29.02 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 GLU 113 + HB2 GLU 113 OK 100 100 - 100 HB2 GLU 81 + HB2 GLU 81 OK 66 66 - 100 QB GLU 99 + QB GLU 99 OK 28 28 - 100 Peak 495 from c13no.peaks (2.22, 2.02, 29.02 ppm; 3.01 A increased from 2.83 A): 2 out of 7 assignments used, quality = 1.00: * HG3 GLU 113 + HB2 GLU 113 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 GLU 81 + HB2 GLU 81 OK 66 66 100 100 2.3-3.0 3.0=100 HG3 GLU 81 - HB2 GLU 381 far 0 66 0 - 3.8-7.7 HG3 GLU 67 - HB2 GLU 413 far 0 57 0 - 4.6-8.2 HB2 MET 83 - HB2 GLU 81 far 0 66 0 - 8.3-9.1 HG3 PRO 58 - QB GLU 99 far 0 28 0 - 8.8-11.7 HG3 GLU 113 - HB2 GLU 381 far 0 67 0 - 9.1-12.9 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 7 assignments used, quality = 1.00: * HG2 GLU 113 + HB2 GLU 113 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 GLN 64 - HB2 GLU 413 far 9 89 10 - 2.0-5.9 QG GLN 82 - HB2 GLU 81 far 0 49 0 - 5.0-7.4 QG GLN 82 - HB2 GLU 381 far 0 49 0 - 6.3-11.9 HG3 GLN 59 - HB2 GLU 113 far 0 90 0 - 7.8-9.3 HG2 GLU 113 - HB2 GLU 381 far 0 67 0 - 8.6-13.1 HG3 GLN 71 - HB2 GLU 413 far 0 90 0 - 9.6-14.0 Violated in 0 structures by 0.00 A. Peak 501 from c13no.peaks (4.09, 4.09, 59.29 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLU 114 + HA GLU 114 OK 100 100 - 100 HA TYR 52 + HA TYR 52 OK 59 59 - 100 Peak 502 from c13no.peaks (2.27, 4.09, 59.29 ppm; 3.23 A): 1 out of 14 assignments used, quality = 0.91: * HG3 GLU 114 + HA GLU 114 OK 91 100 93 98 2.4-2.9 1446=80, 1.8/504=55...(8) HG2 PRO 58 - HA TYR 352 far 0 65 0 - 6.0-8.0 HB2 GLN 64 - HA GLU 414 far 0 95 0 - 6.0-8.1 HG3 GLU 67 - HA GLU 414 far 0 90 0 - 6.6-11.1 QB GLN 107 - HA GLU 114 far 0 60 0 - 7.1-7.8 HG2 PRO 58 - HA TYR 52 far 0 65 0 - 7.3-8.1 HB2 LEU 89 - HA GLU 114 far 0 100 0 - 7.6-9.9 QG GLU 54 - HA TYR 52 far 0 67 0 - 7.8-8.6 HB VAL 119 - HA TYR 352 far 0 69 0 - 8.2-10.3 HG2 PRO 97 - HA TYR 52 far 0 59 0 - 8.2-9.9 HB VAL 119 - HA GLU 114 far 0 100 0 - 8.3-10.5 QG GLU 54 - HA TYR 352 far 0 67 0 - 8.6-10.3 HB2 GLN 64 - HA TYR 52 far 0 60 0 - 9.8-12.5 HG3 GLU 85 - HA GLU 114 far 0 97 0 - 10.0-14.0 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 12 assignments used, quality = 1.00: * QB GLU 114 + HA GLU 114 OK 100 100 100 100 2.2-2.4 2.5=100 HB2 GLU 60 - HA TYR 52 far 0 61 0 - 4.1-6.2 HB3 GLN 64 - HA GLU 414 far 0 65 0 - 4.9-6.7 QB GLU 67 - HA GLU 414 far 0 99 0 - 5.5-10.2 HB2 LEU 118 - HA GLU 114 far 0 99 0 - 6.2-6.9 HG2 PRO 109 - HA GLU 114 far 0 99 0 - 6.4-6.9 QB GLN 59 - HA TYR 352 far 0 68 0 - 7.0-10.2 HG3 PRO 97 - HA TYR 52 far 0 59 0 - 7.5-10.6 HB2 PRO 112 - HA GLU 114 far 0 90 0 - 7.5-8.0 QB GLN 59 - HA TYR 52 far 0 68 0 - 8.2-9.1 HB2 GLU 60 - HA GLU 414 far 0 96 0 - 8.5-10.6 QB GLN 59 - HA GLU 114 far 0 100 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 504 from c13no.peaks (2.39, 4.09, 59.29 ppm; 3.75 A increased from 3.34 A): 1 out of 6 assignments used, quality = 0.97: * HG2 GLU 114 + HA GLU 114 OK 97 100 98 100 3.5-3.8 1444=91, 1.8/502=87...(7) HG2 GLU 60 - HA TYR 52 far 0 56 0 - 5.8-8.2 HG2 GLU 67 - HA GLU 414 far 0 90 0 - 5.9-10.3 HG2 GLU 60 - HA GLU 414 far 0 90 0 - 6.6-8.5 HB2 PRO 58 - HA TYR 52 far 0 68 0 - 6.7-7.3 HB2 PRO 58 - HA TYR 352 far 0 68 0 - 8.1-9.5 Violated in 1 structures by 0.00 A. Peak 509 from c13no.peaks (4.09, 2.11, 30.97 ppm; 3.33 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 114 + QB GLU 114 OK 100 100 100 100 2.2-2.4 2.5=100 HA ALA 63 - QB GLU 414 far 0 93 0 - 7.7-9.2 HA GLU 85 - QB GLU 114 far 0 93 0 - 9.4-10.9 Violated in 0 structures by 0.00 A. Peak 510 from c13no.peaks (2.27, 2.11, 30.97 ppm; 3.06 A): 1 out of 7 assignments used, quality = 1.00: * HG3 GLU 114 + QB GLU 114 OK 100 100 100 100 2.1-2.5 2.5=100 QB GLN 107 - QB GLU 114 far 0 60 0 - 5.0-5.8 HB2 LEU 89 - QB GLU 114 far 0 100 0 - 5.5-7.3 HB2 GLN 64 - QB GLU 414 far 0 95 0 - 6.8-8.9 HG3 GLU 67 - QB GLU 414 far 0 90 0 - 7.5-11.1 HG3 GLU 85 - QB GLU 114 far 0 97 0 - 8.1-12.0 HB VAL 119 - QB GLU 114 far 0 100 0 - 8.1-10.2 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 5 assignments used, quality = 1.00: * HG2 GLU 114 + QB GLU 114 OK 100 100 100 100 2.1-2.2 2.5=100 HG2 GLU 67 - QB GLU 414 far 0 90 0 - 7.1-10.6 HG2 GLU 60 - QB GLU 414 far 0 90 0 - 8.0-8.9 HG2 GLU 85 - QB GLU 114 far 0 100 0 - 8.4-11.0 QG GLN 105 - QB GLU 114 far 0 97 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 513 from c13no.peaks (3.94, 3.94, 55.53 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ALA 115 + HA ALA 115 OK 100 100 - 100 HA ALA 116 + HA ALA 116 OK 88 88 - 100 Peak 514 from c13no.peaks (1.41, 3.94, 55.53 ppm; 3.10 A): 1 out of 7 assignments used, quality = 1.00: * QB ALA 115 + HA ALA 115 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 115 - HA ALA 116 far 0 95 0 - 3.6-3.8 QB ALA 55 - HA ALA 416 far 0 56 0 - 5.1-9.5 HG LEU 62 - HA ALA 416 far 0 88 0 - 7.5-12.5 QB ALA 55 - HA ALA 415 far 0 63 0 - 8.5-12.1 HG LEU 62 - HA ALA 116 far 0 88 0 - 8.5-10.0 HG LEU 62 - HA ALA 115 far 0 96 0 - 8.9-12.0 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 6 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 0 100 0 - 3.5-4.1 HA ALA 116 - QB ALA 115 far 0 96 0 - 3.6-3.8 HA GLN 59 - QB ALA 115 far 0 85 0 - 5.9-6.5 QA GLY 106 - QB ALA 115 far 0 92 0 - 7.9-9.2 HA GLN 59 - QB ALA 415 far 0 85 0 - 9.1-9.7 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 2 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 - 5.0-5.0 Violated in 0 structures by 0.00 A. Peak 519 from c13no.peaks (3.92, 1.25, 18.25 ppm; 2.89 A): 1 out of 4 assignments used, quality = 1.00: * HA ALA 116 + QB ALA 116 OK 100 100 100 100 2.1-2.1 2.1=100 HA ALA 115 - QB ALA 116 far 0 96 0 - 5.0-5.0 HA LEU 89 - QB ALA 116 far 0 97 0 - 6.1-7.1 HA LEU 65 - QB ALA 416 far 0 99 0 - 7.0-9.7 Violated in 0 structures by 0.00 A. Peak 520 from c13no.peaks (1.25, 1.25, 18.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 116 + QB ALA 116 OK 100 100 - 100 Peak 521 from c13no.peaks (4.24, 4.24, 55.12 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ALA 117 + HA ALA 117 OK 100 100 - 100 HA GLU 53 + HA GLU 53 OK 96 96 - 100 Peak 522 from c13no.peaks (1.52, 4.24, 55.12 ppm; 2.83 A): 1 out of 4 assignments used, quality = 1.00: * QB ALA 117 + HA ALA 117 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 63 - HA ALA 417 far 0 65 0 - 5.5-7.8 HB2 LEU 96 - HA GLU 53 far 0 75 0 - 7.7-9.5 HB3 LEU 68 - HA ALA 417 far 0 99 0 - 9.9-13.2 Violated in 0 structures by 0.00 A. Peak 523 from c13no.peaks (4.24, 1.52, 18.31 ppm; 2.57 A): 1 out of 9 assignments used, quality = 1.00: * HA ALA 117 + QB ALA 117 OK 100 100 100 100 2.1-2.1 2.1=100 HA GLU 60 - QB ALA 63 far 0 49 0 - 3.2-4.0 HA ALA 117 - QB ALA 363 far 0 64 0 - 5.5-7.8 HA THR 56 - QB ALA 417 far 0 96 0 - 6.1-9.4 HA GLU 60 - QB ALA 417 far 0 87 0 - 6.2-7.3 HA GLU 67 - QB ALA 63 far 0 31 0 - 7.3-8.7 HA GLU 60 - QB ALA 363 far 0 49 0 - 7.3-8.8 HA GLU 67 - QB ALA 417 far 0 60 0 - 8.5-12.5 HA THR 56 - QB ALA 63 far 0 57 0 - 8.8-9.9 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 6 assignments used, quality = 1.00: * HB2 LEU 118 + HA LEU 118 OK 100 100 100 100 2.9-3.0 3.0=100 QB GLU 114 - HA LEU 118 far 0 99 0 - 6.0-6.7 HG2 PRO 109 - HA LEU 118 far 0 92 0 - 8.3-8.9 HB2 GLU 60 - HA LEU 418 far 0 100 0 - 8.9-10.7 HB3 GLN 64 - HA LEU 418 far 0 83 0 - 9.1-12.6 QB GLN 105 - HA LEU 118 far 0 68 0 - 9.4-10.3 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 2 assignments used, quality = 1.00: * HB3 LEU 118 + HA LEU 118 OK 100 100 100 100 2.3-2.4 3.0=100 QB ALA 102 - HA LEU 118 far 0 83 0 - 9.9-10.9 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 4 assignments used, quality = 1.00: * HG LEU 118 + HA LEU 118 OK 100 100 100 100 3.4-3.6 2.1/887=88, 888=81...(8) HG LEU 122 + HA LEU 118 OK 31 100 43 72 3.0-5.0 4004=39, 1318/619=32 HB3 ARG 103 - HA LEU 118 far 0 87 0 - 6.2-9.4 HB3 GLU 125 - HA LEU 118 far 0 100 0 - 7.2-12.8 Violated in 0 structures by 0.00 A. Peak 529 from c13no.peaks (0.93, 4.19, 57.59 ppm; 2.99 A): 1 out of 3 assignments used, quality = 0.87: QD2 LEU 118 + HA LEU 118 OK 87 89 100 98 1.9-2.3 887=89, 2.1/888=39...(9) ! QD1 LEU 118 - HA LEU 118 far 0 100 0 - 3.6-3.9 QD1 LEU 93 - HA LEU 118 far 0 100 0 - 6.9-7.9 Violated in 0 structures by 0.00 A. Peak 530 from c13no.peaks (0.91, 4.19, 57.59 ppm; 2.99 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 118 + HA LEU 118 OK 100 100 100 100 1.9-2.3 887=100, 1305/3.0=42...(9) QD1 LEU 118 - HA LEU 118 far 0 89 0 - 3.6-3.9 QG2 ILE 100 - HA LEU 118 far 0 92 0 - 6.3-8.7 QD1 LEU 93 - HA LEU 118 far 0 83 0 - 6.9-7.9 Violated in 0 structures by 0.00 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 2.9-3.0 3.0=100 HA ARG 103 - HB2 LEU 118 far 0 97 0 - 6.9-8.4 Violated in 0 structures by 0.00 A. Peak 532 from c13no.peaks (2.12, 2.12, 43.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 118 + HB2 LEU 118 OK 100 100 - 100 Peak 533 from c13no.peaks (1.47, 2.12, 43.00 ppm; 3.54 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 118 + HB2 LEU 118 OK 100 100 100 100 1.8-1.8 1.8=100 QB ALA 102 - HB2 LEU 118 far 0 83 0 - 8.5-9.4 Violated in 0 structures by 0.00 A. Peak 534 from c13no.peaks (1.93, 2.12, 43.00 ppm; 4.01 A): 1 out of 8 assignments used, quality = 1.00: * HG LEU 118 + HB2 LEU 118 OK 100 100 100 100 2.3-2.4 3.0=100 HG LEU 122 - HB2 LEU 118 far 3 100 3 - 4.1-5.6 HB3 ARG 103 - HB2 LEU 118 far 0 87 0 - 6.0-8.4 HB2 LEU 93 - HB2 LEU 118 far 0 100 0 - 7.0-8.3 HB3 GLU 125 - HB2 LEU 118 far 0 100 0 - 8.8-13.5 HB3 GLN 101 - HB2 LEU 118 far 0 90 0 - 9.0-9.6 HB3 GLU 113 - HB2 LEU 118 far 0 90 0 - 9.9-11.1 HB3 PRO 112 - HB2 LEU 118 far 0 68 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 535 from c13no.peaks (0.93, 2.12, 43.00 ppm; 3.44 A): 2 out of 4 assignments used, quality = 1.00: * QD1 LEU 118 + HB2 LEU 118 OK 100 100 100 100 2.3-2.7 3.1=100 QD2 LEU 118 + HB2 LEU 118 OK 89 89 100 100 3.1-3.2 3.1=100 QD1 LEU 93 - HB2 LEU 118 far 0 100 0 - 4.5-5.5 HB3 LEU 96 - HB2 LEU 118 far 0 96 0 - 8.8-10.1 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 3.1-3.2 3.1=100 QD1 LEU 118 + HB2 LEU 118 OK 89 89 100 100 2.3-2.7 3.1=100 QD1 LEU 93 - HB2 LEU 118 far 0 83 0 - 4.5-5.5 QG2 ILE 100 - HB2 LEU 118 far 0 92 0 - 5.8-8.5 HB3 LEU 96 - HB2 LEU 118 far 0 100 0 - 8.8-10.1 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 4 assignments used, quality = 1.00: * HA LEU 118 + HB3 LEU 118 OK 100 100 100 100 2.3-2.4 3.0=100 HA ARG 103 - HB3 LEU 118 far 0 97 0 - 6.6-8.2 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 10 assignments used, quality = 1.00: * HB2 LEU 118 + HB3 LEU 118 OK 100 100 100 100 1.8-1.8 1.8=100 QB GLU 114 - HB3 LEU 118 far 0 99 0 - 5.9-6.4 HG2 PRO 109 - HB3 LEU 118 far 0 92 0 - 6.9-7.6 QB GLN 105 - HB3 LEU 118 far 0 68 0 - 7.5-8.3 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 8 assignments used, quality = 1.00: * HG LEU 118 + HB3 LEU 118 OK 100 100 100 100 3.0-3.0 3.0=100 HG LEU 122 + HB3 LEU 118 OK 30 100 48 64 3.2-5.3 4004/3.0=41, 4017=32 HB3 ARG 103 - HB3 LEU 118 far 0 87 0 - 5.5-8.4 HB3 GLU 125 - HB3 LEU 118 far 0 100 0 - 7.9-13.5 HB2 LEU 93 - HB3 LEU 118 far 0 100 0 - 8.1-9.8 HB3 GLN 101 - HB3 LEU 118 far 0 90 0 - 9.5-10.6 Violated in 0 structures by 0.00 A. Peak 541 from c13no.peaks (0.93, 1.47, 43.00 ppm; 3.27 A): 2 out of 5 assignments used, quality = 1.00: * QD1 LEU 118 + HB3 LEU 118 OK 100 100 100 100 2.0-2.2 3.1=100 QD2 LEU 118 + HB3 LEU 118 OK 89 89 100 100 2.3-2.6 3.1=100 QD1 LEU 93 - HB3 LEU 118 far 0 100 0 - 5.1-6.3 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 8 assignments used, quality = 1.00: * QD2 LEU 118 + HB3 LEU 118 OK 100 100 100 100 2.3-2.6 3.1=100 QD1 LEU 118 + HB3 LEU 118 OK 89 89 100 100 2.0-2.2 3.1=100 QD1 LEU 93 - HB3 LEU 118 far 0 83 0 - 5.1-6.3 QG2 ILE 100 - HB3 LEU 118 far 0 92 0 - 6.3-8.7 Violated in 0 structures by 0.00 A. Peak 543 from c13no.peaks (3.49, 3.49, 67.15 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA VAL 119 + HA VAL 119 OK 100 100 - 100 Peak 544 from c13no.peaks (2.27, 3.49, 67.15 ppm; 3.98 A): 1 out of 5 assignments used, quality = 1.00: * HB VAL 119 + HA VAL 119 OK 100 100 100 100 2.2-2.5 3.0=100 QB GLN 107 - HA VAL 119 far 0 60 0 - 6.5-7.7 QG GLU 54 - HA VAL 419 far 0 99 0 - 7.5-12.2 HG2 PRO 97 - HA VAL 119 far 0 93 0 - 8.2-10.5 HG2 PRO 58 - HA VAL 119 far 0 98 0 - 8.6-9.5 Violated in 0 structures by 0.00 A. Peak 545 from c13no.peaks (1.09, 3.49, 67.15 ppm; 3.33 A): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 119 + HA VAL 119 OK 100 100 100 100 2.2-2.8 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 2.7-3.2 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 2.2-2.5 3.0=100 Violated in 0 structures by 0.00 A. Peak 548 from c13no.peaks (2.27, 2.27, 32.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB VAL 119 + HB VAL 119 OK 100 100 - 100 Peak 549 from c13no.peaks (1.09, 2.27, 32.13 ppm; 3.33 A): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 119 + HB VAL 119 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 550 from c13no.peaks (0.98, 2.27, 32.13 ppm; 3.26 A): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 119 + HB VAL 119 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 551 from c13no.peaks (4.56, 4.56, 57.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASP 120 + HA ASP 120 OK 100 100 - 100 Peak 552 from c13no.peaks (2.80, 4.56, 57.40 ppm; 3.32 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASP 120 + HA ASP 120 OK 100 100 100 100 2.6-3.0 3.0=100 QB TYR 52 - HA ASP 420 far 0 83 0 - 5.9-7.5 Violated in 0 structures by 0.00 A. Peak 553 from c13no.peaks (2.72, 4.56, 57.40 ppm; 3.63 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASP 120 + HA ASP 120 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 GLN 64 - HA ASP 420 far 0 99 0 - 7.7-12.5 Violated in 0 structures by 0.00 A. Peak 554 from c13no.peaks (4.56, 2.80, 41.55 ppm; 3.35 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 120 + HB2 ASP 120 OK 100 100 100 100 2.6-3.0 3.0=100 HA GLU 125 - HB2 ASP 120 far 0 68 0 - 6.6-14.2 Violated in 0 structures by 0.00 A. Peak 555 from c13no.peaks (2.80, 2.80, 41.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 120 + HB2 ASP 120 OK 100 100 - 100 Peak 556 from c13no.peaks (2.72, 2.80, 41.55 ppm; 2.41 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASP 120 + HB2 ASP 120 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLN 64 - HB2 ASP 420 far 0 99 0 - 5.3-10.2 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 2 assignments used, quality = 1.00: * HA ASP 120 + HB3 ASP 120 OK 100 100 100 100 2.2-3.0 3.0=100 HA GLU 125 - HB3 ASP 120 far 0 68 0 - 7.9-14.0 Violated in 0 structures by 0.00 A. Peak 558 from c13no.peaks (2.80, 2.72, 41.55 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASP 120 + HB3 ASP 120 OK 100 100 100 100 1.8-1.8 1.8=100 QB TYR 52 - HB3 ASP 420 far 0 83 0 - 5.0-7.9 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 - 3.7-6.5 HG2 ARG 123 - HA LEU 122 far 0 68 0 - 5.2-7.1 HG LEU 96 - HA LEU 122 far 0 68 0 - 8.0-12.4 Violated in 0 structures by 0.00 A. Peak 563 from c13no.peaks (1.93, 4.31, 56.18 ppm; 3.79 A increased from 3.19 A): 1 out of 4 assignments used, quality = 1.00: * HG LEU 122 + HA LEU 122 OK 100 100 100 100 2.6-3.8 897=85, 2.1/564=74...(16) HB3 GLU 125 - HA LEU 122 lone 0 100 55 0 2.3-8.3 HB3 ARG 103 - HA LEU 122 far 0 87 0 - 4.2-6.1 HG LEU 118 - HA LEU 122 far 0 100 0 - 8.7-9.6 Violated in 0 structures by 0.00 A. Peak 564 from c13no.peaks (0.87, 4.31, 56.18 ppm; 3.56 A increased from 2.84 A): 1 out of 4 assignments used, quality = 1.00: QD2 LEU 122 + HA LEU 122 OK 100 100 100 100 2.0-3.5 934=85, 2.1/563=61...(18) ! QD1 LEU 122 - HA LEU 122 far 0 100 0 - 3.8-4.1 QQG VAL 104 - HA LEU 122 far 0 100 0 - 5.8-7.1 QD1 ILE 100 - HA LEU 122 far 0 97 0 - 6.5-8.6 Violated in 0 structures by 0.00 A. Peak 565 from c13no.peaks (0.87, 4.31, 56.18 ppm; 3.56 A increased from 2.84 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 122 + HA LEU 122 OK 100 100 100 100 2.0-3.5 934=85, 2.1/563=61...(18) QD1 LEU 122 - HA LEU 122 far 0 100 0 - 3.8-4.1 QQG VAL 104 - HA LEU 122 far 0 100 0 - 5.8-7.1 QD1 ILE 100 - HA LEU 122 far 0 96 0 - 6.5-8.6 Violated in 0 structures by 0.00 A. Peak 566 from c13no.peaks (4.31, 1.85, 42.42 ppm; 3.64 A): 1 out of 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 far 2 90 3 - 3.7-5.7 HB THR 56 - HB2 LEU 422 far 0 83 0 - 8.5-11.2 HA GLN 107 - HB2 LEU 122 far 0 89 0 - 8.5-10.9 Violated in 0 structures by 0.00 A. Peak 567 from c13no.peaks (1.85, 1.85, 42.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 122 + HB2 LEU 122 OK 100 100 - 100 Peak 568 from c13no.peaks (1.93, 1.85, 42.42 ppm; 3.41 A): 2 out of 5 assignments used, quality = 1.00: * HG LEU 122 + HB2 LEU 122 OK 100 100 100 100 2.5-2.7 3.0=100 HB3 ARG 103 + HB2 LEU 122 OK 38 87 53 82 2.6-5.2 3556/3.1=23, 4000/1.8=23...(13) HB3 GLU 125 - HB2 LEU 122 far 0 100 0 - 4.4-8.0 HG LEU 118 - HB2 LEU 122 far 0 100 0 - 6.7-8.4 HB3 GLN 101 - HB2 LEU 122 far 0 90 0 - 8.0-10.5 Violated in 0 structures by 0.00 A. Peak 569 from c13no.peaks (0.87, 1.85, 42.42 ppm; 3.11 A): 2 out of 4 assignments used, quality = 1.00: * QD1 LEU 122 + HB2 LEU 122 OK 100 100 100 100 2.0-2.3 3.1=100 QD2 LEU 122 + HB2 LEU 122 OK 100 100 100 100 3.1-3.2 3.1=100 QQG VAL 104 - HB2 LEU 122 far 0 100 0 - 3.8-5.1 QD1 ILE 100 - HB2 LEU 122 far 0 97 0 - 4.3-7.7 Violated in 0 structures by 0.00 A. Peak 570 from c13no.peaks (0.87, 1.85, 42.42 ppm; 3.11 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 122 + HB2 LEU 122 OK 100 100 100 100 2.0-2.3 3.1=100 * QD2 LEU 122 + HB2 LEU 122 OK 100 100 100 100 3.1-3.2 3.1=100 QQG VAL 104 - HB2 LEU 122 far 0 100 0 - 3.8-5.1 QD1 ILE 100 - HB2 LEU 122 far 0 96 0 - 4.3-7.7 Violated in 0 structures by 0.00 A. Peak 571 from c13no.peaks (4.37, 4.37, 56.29 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 124 + HA ARG 124 OK 100 100 - 100 Peak 572 from c13no.peaks (1.90, 4.37, 56.29 ppm; 3.17 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ARG 124 + HA ARG 124 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 ARG 103 - HA ARG 124 far 0 85 0 - 7.2-10.0 Violated in 0 structures by 0.00 A. Peak 573 from c13no.peaks (1.68, 4.37, 56.29 ppm; 3.33 A): 1 out of 1 assignment used, quality = 0.99: * QG ARG 124 + HA ARG 124 OK 99 100 100 99 2.0-3.3 3.4=96, 2.1/1247=42...(7) Violated in 2 structures by 0.00 A. Peak 574 from c13no.peaks (3.22, 4.37, 56.29 ppm; 4.41 A): 1 out of 2 assignments used, quality = 1.00: * QD ARG 124 + HA ARG 124 OK 100 100 100 100 3.4-4.1 4.3=100 QD ARG 103 - HA ARG 124 far 0 76 0 - 4.6-8.8 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 2.4-3.0 3.0=100 HA ARG 124 - HB3 ARG 103 far 0 46 0 - 7.2-10.0 Violated in 0 structures by 0.00 A. Peak 576 from c13no.peaks (1.90, 1.90, 31.47 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 ARG 124 + HB2 ARG 124 OK 100 100 - 100 HB3 ARG 103 + HB3 ARG 103 OK 33 33 - 100 Peak 577 from c13no.peaks (1.68, 1.90, 31.47 ppm; 2.63 A): 1 out of 2 assignments used, quality = 1.00: * QG ARG 124 + HB2 ARG 124 OK 100 100 100 100 2.2-2.5 2.5=100 QG ARG 124 - HB3 ARG 103 far 0 46 0 - 7.7-10.7 Violated in 0 structures by 0.00 A. Peak 578 from c13no.peaks (3.22, 1.90, 31.47 ppm; 3.75 A): 2 out of 5 assignments used, quality = 1.00: * QD ARG 124 + HB2 ARG 124 OK 100 100 100 100 2.0-2.8 3.1=100 QD ARG 103 + HB3 ARG 103 OK 29 29 100 100 2.0-2.4 3.4=100 QD ARG 103 - HB2 ARG 124 far 0 76 0 - 4.4-9.6 QD ARG 124 - HB3 ARG 103 far 0 46 0 - 6.6-11.6 HD3 PRO 97 - HB3 ARG 103 far 0 38 0 - 9.1-10.5 Violated in 0 structures by 0.00 A. Peak 579 from c13no.peaks (4.44, 4.44, 63.95 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 126 + HA PRO 126 OK 100 100 - 100 Peak 580 from c13no.peaks (2.31, 4.44, 63.95 ppm; 3.33 A): 1 out of 4 assignments used, quality = 1.00: * HB2 PRO 126 + HA PRO 126 OK 100 100 100 100 2.7-2.7 2.3=100 QG GLU 125 - HA PRO 126 far 0 99 0 - 3.9-6.0 QG GLU 99 - HA PRO 126 far 0 68 0 - 5.9-14.3 QB GLN 107 - HA PRO 126 far 0 95 0 - 7.6-18.8 Violated in 0 structures by 0.00 A. Peak 582 from c13no.peaks (3.82, 4.44, 63.95 ppm; 4.16 A): 1 out of 3 assignments used, quality = 1.00: * HD2 PRO 126 + HA PRO 126 OK 100 100 100 100 3.6-4.1 3.6=100 QA GLY 128 - HA PRO 126 far 0 90 0 - 5.4-7.2 HA VAL 104 - HA PRO 126 far 0 71 0 - 7.6-17.0 Violated in 0 structures by 0.00 A. Peak 583 from c13no.peaks (4.44, 2.31, 32.16 ppm; 3.56 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 126 + HB2 PRO 126 OK 100 100 100 100 2.7-2.7 2.3=100 HA PHE 47 - HB VAL 88 far 0 90 0 - 7.7-10.9 Violated in 0 structures by 0.00 A. Peak 584 from c13no.peaks (2.31, 2.31, 32.16 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 PRO 126 + HB2 PRO 126 OK 100 100 - 100 HB VAL 88 + HB VAL 88 OK 88 88 - 100 Peak 585 from c13no.peaks (2.07, 2.31, 32.16 ppm; 2.42 A): 1 out of 7 assignments used, quality = 1.00: * QG PRO 126 + HB2 PRO 126 OK 100 100 100 100 2.2-2.2 2.2=100 HB2 GLU 125 - HB2 PRO 126 far 0 98 0 - 5.2-7.7 HB2 PRO 112 - HB VAL 88 far 0 49 0 - 5.3-7.2 QB GLU 99 - HB2 PRO 126 far 0 78 0 - 7.2-15.1 HG LEU 68 - HB VAL 88 far 0 54 0 - 7.2-11.5 HB2 PRO 112 - HB VAL 388 far 0 49 0 - 7.3-9.9 QB PRO 75 - HB VAL 88 far 0 71 0 - 9.2-10.3 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 11 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 39 68 58 100 2.5-5.5 2429/2.1=70, ~3145=52...(16) HD3 PRO 112 + HB VAL 88 OK 29 80 38 97 2.9-6.7 ~3789=44, ~3778=44...(8) QA GLY 128 - HB2 PRO 126 far 0 90 0 - 4.9-7.4 HA GLU 81 - HB VAL 88 far 0 88 0 - 6.5-8.7 HA GLU 113 - HB VAL 388 far 0 64 0 - 7.3-11.2 HA ARG 48 - HB VAL 88 far 0 86 0 - 8.0-11.2 HA2 GLY 110 - HB VAL 88 far 0 93 0 - 8.5-12.9 HA GLU 113 - HB VAL 88 far 0 64 0 - 8.8-11.2 HA VAL 104 - HB2 PRO 126 far 0 71 0 - 9.5-19.0 HD3 PRO 112 - HB VAL 388 far 0 80 0 - 9.9-12.0 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): 1 out of 9 assignments used, quality = 1.00: * HB VAL 119 + QG1 VAL 119 OK 100 100 100 100 2.1-2.1 2.1=100 QB GLN 107 - QG1 VAL 119 far 0 60 0 - 5.4-6.6 HG2 PRO 58 - QG1 VAL 119 far 0 98 0 - 5.5-6.2 HG2 PRO 97 - QG1 VAL 119 far 0 93 0 - 6.6-8.9 QG GLU 54 - QG1 VAL 419 far 0 99 0 - 6.7-10.7 HB2 LEU 89 - QG1 VAL 119 far 0 100 0 - 7.3-9.8 HG2 PRO 58 - QG1 VAL 419 far 0 98 0 - 8.1-9.5 HB2 GLN 64 - QG1 VAL 419 far 0 95 0 - 8.4-12.5 HG3 GLU 114 - QG1 VAL 119 far 0 100 0 - 8.5-9.7 Violated in 0 structures by 0.00 A. Peak 608 from c13no.peaks (0.98, 0.98, 21.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 119 + QG2 VAL 119 OK 100 100 - 100 Peak 614 from c13no.peaks (0.91, 0.91, 23.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 118 + QD2 LEU 118 OK 100 100 - 100 Peak 615 from c13no.peaks (0.93, 0.93, 26.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 118 + QD1 LEU 118 OK 100 100 - 100 Peak 616 from c13no.peaks (1.93, 1.93, 26.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 118 + HG LEU 118 OK 100 100 - 100 Peak 620 from c13no.peaks (0.87, 0.87, 22.46 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QQG VAL 104 + QQG VAL 104 OK 100 100 - 100 Peak 621 from c13no.peaks (1.58, 1.58, 28.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG12 ILE 100 + HG12 ILE 100 OK 100 100 - 100 Peak 622 from c13no.peaks (1.17, 1.17, 28.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 100 + HG13 ILE 100 OK 100 100 - 100 Peak 623 from c13no.peaks (0.90, 0.90, 19.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 100 + QG2 ILE 100 OK 100 100 - 100 Peak 624 from c13no.peaks (0.88, 0.88, 12.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 100 + QD1 ILE 100 OK 100 100 - 100 Peak 625 from c13no.peaks (1.81, 0.90, 19.22 ppm; 2.93 A): 2 out of 5 assignments used, quality = 1.00: * HB ILE 100 + QG2 ILE 100 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 ARG 123 + QG2 ILE 100 OK 24 99 33 75 2.2-5.3 2.5/4039=43, 1.8/3554=16...(9) HG2 ARG 103 - QG2 ILE 100 far 2 87 3 - 3.0-4.0 HB3 ARG 124 - QG2 ILE 100 far 0 90 0 - 4.3-8.1 HB3 GLU 53 - QG2 ILE 400 far 0 73 0 - 7.2-9.3 Violated in 0 structures by 0.00 A. Peak 627 from c13no.peaks (1.81, 1.58, 28.28 ppm; 3.25 A): 1 out of 6 assignments used, quality = 1.00: * HB ILE 100 + HG12 ILE 100 OK 100 100 100 100 2.4-2.6 2.9=100 HG2 ARG 103 - HG12 ILE 100 far 0 87 0 - 5.4-7.3 HG2 ARG 123 - HG12 ILE 100 far 0 99 0 - 5.7-9.5 HB3 ARG 124 - HG12 ILE 100 far 0 90 0 - 8.9-12.8 HB3 GLU 53 - HG12 ILE 100 far 0 73 0 - 9.2-11.7 HB3 GLU 53 - HG12 ILE 400 far 0 73 0 - 9.9-12.6 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 5 assignments used, quality = 1.00: * HB ILE 100 + HG13 ILE 100 OK 100 100 100 100 2.5-3.0 2.9=100 HG2 ARG 123 - HG13 ILE 100 far 0 99 0 - 4.6-8.4 HG2 ARG 103 - HG13 ILE 100 far 0 87 0 - 4.8-6.9 HB3 ARG 124 - HG13 ILE 100 far 0 90 0 - 7.8-12.1 HB3 GLU 53 - HG13 ILE 400 far 0 73 0 - 9.5-12.0 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 6 assignments used, quality = 0.99: * HB ILE 100 + QD1 ILE 100 OK 99 100 100 99 2.3-2.5 3.2=92, 3495/3488=31...(13) HG2 ARG 123 - QD1 ILE 100 far 2 99 3 - 3.0-6.3 HG2 ARG 103 - QD1 ILE 100 far 0 87 0 - 5.5-6.7 HB3 ARG 124 - QD1 ILE 100 far 0 90 0 - 6.6-9.8 HB3 GLU 53 - QD1 ILE 400 far 0 73 0 - 6.7-8.5 HB3 GLU 53 - QD1 ILE 100 far 0 73 0 - 7.5-9.3 Violated in 0 structures by 0.00 A. Peak 635 from c13no.peaks (0.91, 3.72, 67.96 ppm; 3.51 A): 1 out of 5 assignments used, quality = 1.00: * QG1 VAL 88 + HA VAL 88 OK 100 100 100 100 2.3-2.8 3.2=100 QD2 LEU 86 - HA VAL 88 far 0 89 0 - 6.2-7.9 QD1 LEU 93 - HA VAL 88 far 0 63 0 - 7.8-9.1 QG1 VAL 88 - HA VAL 388 far 0 100 0 - 9.2-10.2 Violated in 0 structures by 0.00 A. Peak 638 from c13no.peaks (0.91, 0.91, 21.81 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG1 VAL 88 + QG1 VAL 88 OK 100 100 - 100 QG1 VAL 77 + QG1 VAL 77 OK 100 100 - 100 Peak 640 from c13no.peaks (1.11, 1.11, 24.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 88 + QG2 VAL 88 OK 100 100 - 100 Peak 648 from c13no.peaks (2.87, 2.87, 31.29 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 HIS 51 + HB3 HIS 51 OK 100 100 - 100 Peak 651 from c13no.peaks (2.87, 4.72, 54.22 ppm; 5.50 A): 1 out of 2 assignments used, quality = 1.00: * HB3 HIS 51 + HA HIS 51 OK 100 100 100 100 2.2-2.4 3.0=100 HB3 CYS 49 - HA HIS 51 far 0 98 0 - 6.6-8.1 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 2.4-2.7 434=97, 4089/1.8=68...(17) HA GLN 101 - QG GLN 105 far 11 71 15 - 3.6-4.1 Violated in 0 structures by 0.00 A. Peak 665 from c13no.peaks (3.24, 3.24, 43.81 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD ARG 103 + QD ARG 103 OK 100 100 - 100 QD ARG 46 + QD ARG 46 OK 93 93 - 100 Peak 666 from c13no.peaks (1.83, 1.83, 27.63 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 ARG 103 + HG2 ARG 103 OK 100 100 - 100 HG2 ARG 123 + HG2 ARG 123 OK 91 91 - 100 HG LEU 86 + HG LEU 86 OK 36 36 - 100 Peak 667 from c13no.peaks (0.88, 0.88, 20.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 77 + QG2 VAL 77 OK 100 100 - 100 Peak 668 from c13no.peaks (0.90, 0.90, 21.81 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG1 VAL 77 + QG1 VAL 77 OK 100 100 - 100 QG1 VAL 88 + QG1 VAL 88 OK 100 100 - 100 Peak 670 from c13no.peaks (4.42, 0.88, 20.20 ppm; 3.20 A): 1 out of 3 assignments used, quality = 1.00: * HA VAL 77 + QG2 VAL 77 OK 100 100 100 100 3.2-3.2 3.2=100 HA SER 79 - QG2 VAL 77 far 0 83 0 - 6.2-6.4 HB2 SER 79 - QG2 VAL 77 far 0 83 0 - 6.7-7.7 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 6 assignments used, quality = 0.99: * HA VAL 77 + QG1 VAL 77 OK 99 100 100 99 2.1-2.4 264=96, 3.0/2763=36...(9) HA SER 79 - QG1 VAL 77 far 0 83 0 - 7.2-8.3 HB2 SER 79 - QG1 VAL 77 far 0 83 0 - 7.5-9.8 HA PHE 47 - QG1 VAL 88 far 0 100 0 - 7.9-8.7 HA3 GLY 57 - QG1 VAL 388 far 0 100 0 - 9.1-11.2 HA3 GLY 57 - QG1 VAL 88 far 0 100 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 676 from c13no.peaks (3.72, 1.11, 24.39 ppm; 3.16 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 88 + QG2 VAL 88 OK 100 100 100 100 2.2-3.1 3.2=96, 3.0/1121=48...(11) 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 2.3-2.8 3.2=100 HD3 PRO 40 - QG1 VAL 77 far 0 80 0 - 8.9-11.4 HA VAL 88 - QG1 VAL 388 far 0 100 0 - 9.2-10.2 Violated in 0 structures by 0.00 A. Peak 681 from c13no.peaks (3.80, 0.87, 22.46 ppm; 3.06 A): 1 out of 10 assignments used, quality = 1.00: * HA VAL 104 + QQG VAL 104 OK 100 100 100 100 2.1-2.4 2.3=100 HA3 GLY 94 - QQG VAL 104 far 0 98 0 - 4.7-5.9 HD2 PRO 97 - QQG VAL 104 far 0 81 0 - 7.2-7.9 HA2 GLY 110 - QQG VAL 104 far 0 78 0 - 7.5-8.5 HA GLU 113 - QQG VAL 104 far 0 100 0 - 7.6-8.3 HD3 PRO 112 - QQG VAL 104 far 0 98 0 - 8.0-9.0 HD3 PRO 58 - QQG VAL 404 far 0 87 0 - 8.4-9.7 HD3 PRO 58 - QQG VAL 104 far 0 87 0 - 8.5-9.2 HA LEU 62 - QQG VAL 104 far 0 90 0 - 8.7-9.9 HD2 PRO 126 - QQG VAL 104 far 0 71 0 - 9.2-12.6 Violated in 0 structures by 0.00 A. Peak 684 from c13no.peaks (3.05, 3.05, 39.89 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 PHE 92 + HB3 PHE 92 OK 100 100 - 100 HB3 PHE 47 + HB3 PHE 47 OK 54 54 - 100 Peak 685 from c13no.peaks (3.99, 3.05, 39.89 ppm; 4.14 A): 2 out of 9 assignments used, quality = 1.00: * HA PHE 92 + HB3 PHE 92 OK 100 100 100 100 2.4-3.0 3.0=100 HA PRO 112 + HB3 PHE 92 OK 83 95 100 87 2.9-3.6 ~144=45, 108/2.5=36...(6) HA GLN 91 - HB3 PHE 92 far 0 76 0 - 5.4-6.0 HA ARG 46 - HB3 PHE 47 far 0 60 0 - 5.4-6.2 HA GLN 91 - HB3 PHE 47 far 0 43 0 - 6.8-8.6 HB3 SER 111 - HB3 PHE 92 far 0 100 0 - 7.3-8.7 HA GLN 71 - HB3 PHE 47 far 0 57 0 - 8.2-10.4 HA GLN 105 - HB3 PHE 92 far 0 85 0 - 8.7-11.9 HA PHE 92 - HB3 PHE 47 far 0 67 0 - 9.6-10.7 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 2.2-2.9 3.9=100 Violated in 0 structures by 0.00 A. Peak 692 from c13no.peaks (3.66, 2.60, 31.51 ppm; 4.18 A): 1 out of 1 assignment used, quality = 1.00: * HA MET 83 + HG2 MET 83 OK 100 100 100 100 2.1-2.7 3.9=100 Violated in 0 structures by 0.00 A. Peak 696 from c13no.peaks (3.66, 1.66, 33.87 ppm; 3.95 A): 1 out of 1 assignment used, quality = 1.00: * HA MET 83 + HB3 MET 83 OK 100 100 100 100 2.7-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 698 from c13no.peaks (1.66, 1.66, 33.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 MET 83 + HB3 MET 83 OK 100 100 - 100 Peak 700 from c13no.peaks (1.66, 3.66, 60.59 ppm; 3.55 A): 1 out of 4 assignments used, quality = 1.00: * HB3 MET 83 + HA MET 83 OK 100 100 100 100 2.7-2.9 3.0=100 HB3 LEU 87 - HA MET 83 far 0 68 0 - 7.2-7.8 QB GLN 91 - HA MET 83 far 0 81 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 701 from c13no.peaks (1.28, 1.28, 22.46 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 56 + QG2 THR 56 OK 100 100 - 100 Peak 704 from c13no.peaks (4.25, 1.28, 22.46 ppm; 2.84 A): 1 out of 6 assignments used, quality = 0.95: * HA THR 56 + QG2 THR 56 OK 95 100 100 95 2.3-2.6 111=81, 3.0/818=32...(8) HA GLU 53 - QG2 THR 56 far 0 83 0 - 4.4-5.4 HA ALA 117 - QG2 THR 356 far 0 96 0 - 5.2-7.0 HA ALA 55 - QG2 THR 56 far 0 68 0 - 5.7-6.1 HA ALA 55 - QG2 THR 356 far 0 68 0 - 8.7-10.0 HA GLU 53 - QG2 THR 356 far 0 83 0 - 9.8-12.9 Violated in 0 structures by 0.00 A. Peak 719 from c13no.peaks (1.17, 1.17, 27.95 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 80 + HG3 LYS 80 OK 100 100 - 100 Peak 720 from c13no.peaks (1.62, 1.62, 27.95 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 80 + HG2 LYS 80 OK 100 100 - 100 Peak 721 from c13no.peaks (1.50, 1.50, 33.50 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 80 + HB3 LYS 80 OK 100 100 - 100 Peak 722 from c13no.peaks (1.74, 1.74, 30.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD LYS 80 + QD LYS 80 OK 100 100 - 100 Peak 725 from c13no.peaks (2.98, 2.98, 42.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE3 LYS 80 + HE3 LYS 80 OK 100 100 - 100 Peak 726 from c13no.peaks (3.08, 3.08, 42.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE2 LYS 80 + HE2 LYS 80 OK 100 100 - 100 Peak 727 from c13no.peaks (3.79, 3.08, 42.52 ppm; 4.73 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 80 + HE2 LYS 80 OK 100 100 100 100 2.9-4.6 285=100, 741/2.5=78...(16) HA LEU 84 - HE2 LYS 80 far 0 65 0 - 8.1-9.6 HA ARG 66 - HE2 LYS 80 far 0 97 0 - 9.7-11.5 Violated in 0 structures by 0.00 A. Peak 729 from c13no.peaks (1.50, 3.79, 61.68 ppm; 3.85 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LYS 80 + HA LYS 80 OK 100 100 100 100 3.0-3.0 3.0=100 HG3 ARG 78 - HA LYS 80 far 0 85 0 - 6.5-8.5 Violated in 0 structures by 0.00 A. Peak 730 from c13no.peaks (1.17, 3.79, 61.68 ppm; 3.75 A): 1 out of 2 assignments used, quality = 0.92: * HG3 LYS 80 + HA LYS 80 OK 92 100 93 100 2.4-3.3 4.1=75, 1.8/283=74...(9) Violated in 0 structures by 0.00 A. Peak 731 from c13no.peaks (2.98, 3.79, 61.68 ppm; 4.85 A): 1 out of 1 assignment used, quality = 1.00: * HE3 LYS 80 + HA LYS 80 OK 100 100 100 100 2.9-4.7 1.8/285=82, 2.5/741=80...(14) 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 3 assignments used, quality = 1.00: * HA LYS 80 + HG3 LYS 80 OK 100 100 100 100 2.4-3.3 4.1=100 HA LEU 84 - HG3 LYS 80 far 0 65 0 - 6.2-8.1 HA ARG 66 - HG3 LYS 80 far 0 97 0 - 7.7-9.6 Violated in 0 structures by 0.00 A. Peak 738 from c13no.peaks (3.79, 1.62, 27.95 ppm; 4.46 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 80 + HG2 LYS 80 OK 100 100 100 100 2.5-3.6 4.1=100 HA LEU 84 - HG2 LYS 80 far 0 65 0 - 6.1-8.1 HA ARG 66 - HG2 LYS 80 far 0 97 0 - 7.7-9.8 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 3 assignments used, quality = 1.00: * HA LYS 80 + HB3 LYS 80 OK 100 100 100 100 3.0-3.0 3.0=100 HA LEU 84 - HB3 LYS 80 far 0 65 0 - 6.3-7.5 HA ARG 66 - HB3 LYS 80 far 0 97 0 - 7.4-8.9 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 3 assignments used, quality = 1.00: * HA LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.3-2.6 3.0=100 HA LEU 84 - HB2 LYS 80 far 0 65 0 - 4.9-6.3 HA ARG 66 - HB2 LYS 80 far 0 97 0 - 6.1-7.3 Violated in 0 structures by 0.00 A. Peak 741 from c13no.peaks (3.79, 1.74, 30.87 ppm; 4.35 A): 1 out of 3 assignments used, quality = 0.99: * HA LYS 80 + QD LYS 80 OK 99 100 100 99 2.1-4.3 4.4=99 HA LEU 84 - QD LYS 80 far 0 65 0 - 6.7-8.5 HA ARG 66 - QD LYS 80 far 0 97 0 - 8.0-9.2 Violated in 0 structures by 0.00 A. Peak 744 from c13no.peaks (3.79, 2.98, 42.52 ppm; 5.34 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 80 + HE3 LYS 80 OK 100 100 100 100 2.9-4.7 731=100, 285/1.8=93...(14) HA LEU 84 - HE3 LYS 80 far 0 65 0 - 7.8-10.0 HA ARG 66 - HE3 LYS 80 far 0 97 0 - 10.0-11.6 Violated in 0 structures by 0.00 A. Peak 745 from c13no.peaks (3.76, 3.76, 58.37 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA LEU 45 + HA LEU 45 OK 100 100 - 100 HA LEU 62 + HA LEU 62 OK 66 66 - 100 Peak 746 from c13no.peaks (1.39, 3.76, 58.37 ppm; 3.37 A): 2 out of 6 assignments used, quality = 1.00: * HB3 LEU 45 + HA LEU 45 OK 100 100 100 100 2.2-2.8 3.0=100 HG LEU 62 + HA LEU 62 OK 45 82 55 99 3.0-3.8 3.7=78, 2.1/779=57...(14) HG LEU 62 - HA LEU 362 far 0 82 0 - 6.4-7.7 QB ALA 115 - HA LEU 62 far 0 71 0 - 6.4-7.6 HB3 LEU 93 - HA LEU 62 far 0 60 0 - 9.0-10.6 QB ALA 115 - HA LEU 362 far 0 71 0 - 9.3-10.3 Violated in 0 structures by 0.00 A. Peak 747 from c13no.peaks (1.76, 3.76, 58.37 ppm; 3.37 A): 2 out of 7 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 far 0 65 0 - 3.7-6.1 QB LEU 84 - HA LEU 62 far 0 83 0 - 7.4-8.9 HB2 LEU 62 - HA LEU 362 far 0 82 0 - 7.5-8.7 QB ARG 48 - HA LEU 62 far 0 47 0 - 7.6-9.0 HG LEU 89 - HA LEU 62 far 0 54 0 - 7.9-9.3 Violated in 0 structures by 0.00 A. Peak 748 from c13no.peaks (1.61, 3.76, 58.37 ppm; 3.64 A): 1 out of 8 assignments used, quality = 1.00: * HG LEU 45 + HA LEU 45 OK 100 100 100 100 2.4-3.6 2.1/764=85, 758=77...(20) QG ARG 48 - HA LEU 45 poor 13 100 35 37 2.8-6.8 747/1958=33, 678/673=6 QB ALA 95 - HA LEU 62 far 0 82 0 - 4.9-6.9 QG ARG 66 - HA LEU 62 far 0 54 0 - 5.0-7.4 QB ALA 43 - HA LEU 45 far 0 99 0 - 6.4-6.6 QG ARG 48 - HA LEU 62 far 0 82 0 - 7.6-10.1 QG ARG 66 - HA LEU 362 far 0 54 0 - 8.7-12.0 QB ALA 95 - HA LEU 362 far 0 82 0 - 8.9-10.1 Violated in 2 structures by 0.00 A. Peak 749 from c13no.peaks (0.82, 3.76, 58.37 ppm; 4.01 A increased from 3.78 A): 1 out of 3 assignments used, quality = 1.00: * QD1 LEU 45 + HA LEU 45 OK 100 100 100 100 2.1-4.0 4.0=100 QD2 LEU 93 - HA LEU 62 far 0 58 0 - 7.0-8.8 QD1 LEU 89 - HA LEU 62 far 0 82 0 - 7.2-8.3 Violated in 1 structures by 0.00 A. Peak 750 from c13no.peaks (0.73, 3.76, 58.37 ppm; 3.13 A): 2 out of 8 assignments used, quality = 1.00: * QD2 LEU 45 + HA LEU 45 OK 100 100 100 100 2.0-2.5 764=100, 2.1/748=45...(19) QD1 LEU 65 + HA LEU 62 OK 49 54 100 92 1.6-1.9 2368=26, 2399/2.9=24...(16) QD2 LEU 89 - HA LEU 62 far 0 79 0 - 6.2-7.5 QD1 LEU 87 - HA LEU 62 far 0 78 0 - 7.7-8.4 QD1 LEU 84 - HA LEU 62 far 0 78 0 - 8.3-9.1 QD1 LEU 87 - HA LEU 45 far 0 97 0 - 8.5-12.1 QD1 LEU 65 - HA LEU 45 far 0 73 0 - 8.9-10.2 QD1 LEU 65 - HA LEU 362 far 0 54 0 - 9.9-10.5 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 6 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 93 - HB2 LEU 62 far 0 96 0 - 6.6-8.3 HA LEU 62 - HB2 LEU 362 far 0 86 0 - 7.5-8.7 HA2 GLY 94 - HB2 LEU 62 far 0 99 0 - 7.9-9.2 HA3 GLY 94 - HB2 LEU 62 far 0 70 0 - 8.7-10.3 Violated in 0 structures by 0.00 A. Peak 755 from c13no.peaks (3.76, 1.39, 42.19 ppm; 3.74 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 45 + HB3 LEU 45 OK 100 100 100 100 2.2-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 756 from c13no.peaks (1.61, 1.61, 27.30 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 45 + HG LEU 45 OK 100 100 - 100 QG ARG 74 + QG ARG 74 OK 29 29 - 100 Peak 758 from c13no.peaks (3.76, 1.61, 27.30 ppm; 3.97 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 45 + HG LEU 45 OK 100 100 100 100 2.4-3.6 764/2.1=92, 748=89...(20) HA LEU 84 - QG ARG 74 far 0 60 0 - 8.2-9.2 HA LYS 80 - QG ARG 74 far 0 32 0 - 8.5-9.3 Violated in 0 structures by 0.00 A. Peak 759 from c13no.peaks (0.82, 0.82, 25.73 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 45 + QD1 LEU 45 OK 100 100 - 100 QD1 LEU 89 + QD1 LEU 89 OK 60 60 - 100 Peak 761 from c13no.peaks (3.76, 0.82, 25.73 ppm; 3.95 A increased from 3.72 A): 1 out of 7 assignments used, quality = 0.97: * HA LEU 45 + QD1 LEU 45 OK 97 100 98 100 2.1-4.0 4.0=96, 764/2.1=92...(18) HA LEU 93 - QD1 LEU 89 far 0 56 0 - 5.8-8.6 HA LEU 84 - QD1 LEU 89 far 0 61 0 - 7.1-8.6 HA LEU 62 - QD1 LEU 89 far 0 47 0 - 7.2-8.3 HA2 GLY 94 - QD1 LEU 89 far 0 59 0 - 7.6-10.8 HA3 GLY 94 - QD1 LEU 89 far 0 36 0 - 7.9-11.3 HA LYS 80 - QD1 LEU 89 far 0 33 0 - 9.6-12.5 Violated in 3 structures by 0.01 A. Peak 762 from c13no.peaks (0.73, 0.73, 23.40 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 45 + QD2 LEU 45 OK 100 100 - 100 QD2 LEU 89 + QD2 LEU 89 OK 96 96 - 100 Peak 764 from c13no.peaks (3.76, 0.73, 23.40 ppm; 2.89 A): 1 out of 8 assignments used, quality = 0.98: * HA LEU 45 + QD2 LEU 45 OK 98 100 100 98 2.0-2.5 750=53, 748/2.1=38...(19) HA LEU 93 - QD2 LEU 89 far 0 94 0 - 4.1-6.0 HA LEU 62 - QD2 LEU 89 far 0 83 0 - 6.2-7.5 HA2 GLY 94 - QD2 LEU 89 far 0 97 0 - 7.2-8.7 HA3 GLY 94 - QD2 LEU 89 far 0 67 0 - 7.3-9.0 HA2 GLY 94 - QD2 LEU 45 far 0 99 0 - 8.9-11.9 HA LEU 84 - QD2 LEU 89 far 0 98 0 - 9.0-9.8 HA3 GLY 94 - QD2 LEU 45 far 0 71 0 - 9.7-13.1 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): 1 out of 11 assignments used, quality = 1.00: * HA LEU 62 + HB3 LEU 62 OK 100 100 100 100 2.2-2.3 3.0=100 HD3 PRO 112 - HB3 LEU 62 far 0 71 0 - 4.7-6.6 HA LEU 93 - HB3 LEU 62 far 0 60 0 - 6.5-8.2 HA ARG 66 - HB3 LEU 62 far 0 85 0 - 6.7-8.7 HA GLU 113 - HB3 LEU 62 far 0 89 0 - 7.0-8.1 HA2 GLY 94 - HB3 LEU 62 far 0 73 0 - 7.8-9.5 HA GLU 113 - HB3 LEU 362 far 0 89 0 - 8.1-8.7 HA LEU 62 - HB3 LEU 362 far 0 100 0 - 8.4-9.0 HA3 GLY 94 - HB3 LEU 62 far 0 99 0 - 8.8-10.6 HA LEU 84 - HB3 LEU 62 far 0 87 0 - 9.3-10.9 HD3 PRO 112 - HB3 LEU 362 far 0 71 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 770 from c13no.peaks (0.48, 1.31, 42.19 ppm; 3.86 A): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 62 + HB3 LEU 62 OK 100 100 100 100 2.3-2.7 3.1=100 QD1 LEU 62 + HB3 LEU 362 OK 41 100 43 96 3.6-4.6 8300/8197=45, 151/1.8=36...(14) 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): 1 out of 12 assignments used, quality = 1.00: * HA LEU 62 + HG LEU 62 OK 100 100 100 100 3.0-3.8 3.7=100 HD3 PRO 112 - HG LEU 62 far 0 71 0 - 4.7-7.6 HA GLU 113 - HG LEU 362 far 0 89 0 - 5.9-8.5 HA GLU 113 - HG LEU 62 far 0 89 0 - 6.1-8.3 HA LEU 62 - HG LEU 362 far 0 100 0 - 6.4-7.7 HA ARG 66 - HG LEU 62 far 0 85 0 - 6.8-9.1 HD3 PRO 112 - HG LEU 362 far 0 71 0 - 7.6-9.7 HA LEU 93 - HG LEU 62 far 0 60 0 - 8.3-10.0 HA ARG 66 - HG LEU 362 far 0 85 0 - 8.6-11.8 HA LEU 84 - HG LEU 62 far 0 87 0 - 9.3-11.9 HA LEU 93 - HG LEU 362 far 0 60 0 - 9.9-13.4 HA2 GLY 94 - HG LEU 62 far 0 73 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 778 from c13no.peaks (3.78, 0.48, 25.37 ppm; 4.30 A increased from 3.62 A): 1 out of 15 assignments used, quality = 1.00: * HA LEU 62 + QD1 LEU 62 OK 100 100 100 100 4.0-4.1 4.0=100 HA GLU 113 - QD1 LEU 62 far 0 89 0 - 4.5-4.9 HA LEU 62 - QD1 LEU 362 far 0 100 0 - 4.5-4.9 HD3 PRO 112 - QD1 LEU 62 far 0 71 0 - 4.5-5.9 HA ARG 66 - QD1 LEU 362 far 0 85 0 - 6.4-9.3 HA LEU 93 - QD1 LEU 62 far 0 60 0 - 6.7-7.3 HA GLU 113 - QD1 LEU 362 far 0 89 0 - 6.7-7.1 HD3 PRO 112 - QD1 LEU 362 far 0 71 0 - 7.0-7.5 HA ARG 66 - QD1 LEU 62 far 0 85 0 - 7.3-8.5 HA LEU 93 - QD1 LEU 362 far 0 60 0 - 8.4-9.8 HA2 GLY 94 - QD1 LEU 62 far 0 73 0 - 8.6-9.3 HA3 GLY 94 - QD1 LEU 62 far 0 99 0 - 9.1-10.0 HA LEU 84 - QD1 LEU 362 far 0 87 0 - 9.4-11.6 HA2 GLY 94 - QD1 LEU 362 far 0 73 0 - 9.5-11.1 HA LEU 84 - QD1 LEU 62 far 0 87 0 - 9.6-10.6 Violated in 0 structures by 0.00 A. Peak 779 from c13no.peaks (3.78, 0.29, 24.07 ppm; 3.35 A increased from 3.15 A): 1 out of 14 assignments used, quality = 1.00: * HA LEU 62 + QD2 LEU 62 OK 100 100 100 100 2.7-3.3 147=88, 2368/2361=29...(19) HD3 PRO 112 - QD2 LEU 62 far 0 71 0 - 4.4-6.2 HA GLU 113 - QD2 LEU 362 far 0 89 0 - 4.6-5.9 HA ARG 66 - QD2 LEU 62 far 0 85 0 - 4.6-6.6 HA LEU 62 - QD2 LEU 362 far 0 100 0 - 5.1-5.6 HD3 PRO 112 - QD2 LEU 362 far 0 71 0 - 5.4-6.4 HA GLU 113 - QD2 LEU 62 far 0 89 0 - 5.6-7.1 HA ARG 66 - QD2 LEU 362 far 0 85 0 - 6.6-9.1 HA LEU 84 - QD2 LEU 62 far 0 87 0 - 7.6-9.0 HA LEU 93 - QD2 LEU 62 far 0 60 0 - 7.9-9.2 HA2 GLY 94 - QD2 LEU 62 far 0 73 0 - 9.0-10.3 HA LEU 93 - QD2 LEU 362 far 0 60 0 - 9.1-10.0 HA LEU 84 - QD2 LEU 362 far 0 87 0 - 9.1-11.1 HA LYS 80 - QD2 LEU 62 far 0 98 0 - 10.0-12.3 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 12 assignments used, quality = 1.00: * HB2 LEU 62 + QD2 LEU 62 OK 100 100 100 100 2.4-3.2 3.1=100 HB2 LEU 62 - QD2 LEU 362 far 0 100 0 - 3.8-5.0 QB LEU 84 - QD2 LEU 62 far 0 100 0 - 5.7-7.2 QB LEU 84 - QD2 LEU 362 far 0 100 0 - 6.9-9.0 HG LEU 89 - QD2 LEU 62 far 0 81 0 - 7.4-8.9 HG LEU 89 - QD2 LEU 362 far 0 81 0 - 8.4-9.9 HG3 PRO 109 - QD2 LEU 62 far 0 100 0 - 9.2-10.9 HB2 LEU 86 - QD2 LEU 62 far 0 96 0 - 9.3-11.2 QD LYS 80 - QD2 LEU 362 far 0 97 0 - 9.8-14.0 HG3 PRO 109 - QD2 LEU 362 far 0 100 0 - 9.8-11.0 QD LYS 80 - QD2 LEU 62 far 0 97 0 - 9.8-12.4 QE MET 83 - QD2 LEU 62 far 0 81 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 784 from c13no.peaks (0.98, 0.98, 27.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 65 + HG LEU 65 OK 100 100 - 100 Peak 785 from c13no.peaks (3.92, 0.98, 27.31 ppm; 4.60 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 65 + HG LEU 65 OK 100 100 100 100 2.7-3.6 3.7=100 HA LEU 89 - HG LEU 65 far 0 87 0 - 6.7-7.7 HA ALA 116 - HG LEU 365 far 0 99 0 - 9.1-14.6 Violated in 0 structures by 0.00 A. Peak 786 from c13no.peaks (0.60, 0.98, 27.31 ppm; 4.00 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 65 + HG LEU 65 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 ARG 44 - HG LEU 65 far 0 99 0 - 7.3-12.1 Violated in 0 structures by 0.00 A. Peak 788 from c13no.peaks (0.75, 0.75, 26.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 65 + QD1 LEU 65 OK 100 100 - 100 Peak 789 from c13no.peaks (0.60, 0.60, 25.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 65 + QD2 LEU 65 OK 100 100 - 100 Peak 792 from c13no.peaks (3.92, 0.75, 26.34 ppm; 4.08 A increased from 3.84 A): 1 out of 5 assignments used, quality = 1.00: * HA LEU 65 + QD1 LEU 65 OK 100 100 100 100 3.7-3.9 4.0=100 HA LEU 89 - QD1 LEU 65 far 9 87 10 - 4.0-4.9 HA ALA 116 - QD1 LEU 65 far 0 99 0 - 8.3-9.3 HA ALA 115 - QD1 LEU 65 far 0 85 0 - 8.4-9.8 HA ALA 116 - QD1 LEU 365 far 0 99 0 - 8.6-11.4 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 3 assignments used, quality = 1.00: * HA LEU 65 + QD2 LEU 65 OK 100 100 100 100 1.8-2.2 168=87, 8287/2.1=55...(12) HA LEU 89 - QD2 LEU 65 far 0 87 0 - 6.5-7.5 HA ALA 116 - QD2 LEU 365 far 0 99 0 - 8.2-11.4 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 far 2 83 3 - 4.0-8.6 HA ALA 42 - HB3 LEU 68 far 0 99 0 - 8.7-12.9 HA GLU 85 - HB3 LEU 68 far 0 99 0 - 9.7-11.2 HA GLU 114 - HB3 LEU 368 far 0 83 0 - 9.8-12.5 Violated in 0 structures by 0.00 A. Peak 801 from c13no.peaks (2.04, 2.04, 26.98 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 68 + HG LEU 68 OK 100 100 - 100 QG PRO 38 + QG PRO 38 OK 98 98 - 100 Peak 803 from c13no.peaks (4.07, 2.04, 26.98 ppm; 3.81 A): 1 out of 8 assignments used, quality = 1.00: * HA LEU 68 + HG LEU 68 OK 100 100 100 100 2.6-3.4 3.7=100 HA ALA 43 - HG LEU 68 far 2 83 3 - 3.9-6.8 HA2 GLY 39 - QG PRO 38 far 0 99 0 - 4.3-4.9 HA ALA 42 - QG PRO 38 far 0 97 0 - 4.4-6.7 HA ALA 43 - QG PRO 38 far 0 81 0 - 5.6-7.7 HA LEU 68 - QG PRO 38 far 0 99 0 - 7.4-11.2 HA GLU 114 - HG LEU 368 far 0 83 0 - 7.9-13.4 HA ALA 42 - HG LEU 68 far 0 99 0 - 8.2-11.5 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 5 assignments used, quality = 1.00: * HA LEU 68 + QD1 LEU 68 OK 100 100 100 100 3.4-4.0 4.0=100 HA ALA 43 - QD1 LEU 68 far 0 83 0 - 5.2-6.2 HA GLU 114 - QD1 LEU 368 far 0 83 0 - 6.9-9.7 HA ALA 42 - QD1 LEU 68 far 0 99 0 - 8.7-9.9 HA GLU 85 - QD1 LEU 68 far 0 99 0 - 9.2-10.4 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 5 assignments used, quality = 0.95: * HA LEU 68 + QD2 LEU 68 OK 95 100 100 95 1.7-2.5 196=73, 3.0/2534=30...(10) HA ALA 43 - QD2 LEU 68 far 0 83 0 - 3.3-4.3 HA GLU 114 - QD2 LEU 368 far 0 83 0 - 6.3-10.8 HA ALA 42 - QD2 LEU 68 far 0 99 0 - 7.1-8.3 HA2 GLY 39 - QD2 LEU 68 far 0 100 0 - 9.8-11.8 Violated in 0 structures by 0.00 A. Peak 810 from c13no.peaks (1.82, 1.82, 28.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 84 + HG LEU 84 OK 100 100 - 100 Peak 812 from c13no.peaks (3.76, 1.82, 28.93 ppm; 3.51 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 84 + HG LEU 84 OK 100 100 100 100 2.6-3.3 317=100, 2.5/321=83...(11) HA LYS 80 + HG LEU 84 OK 23 65 50 69 2.1-5.4 2861/2.1=30, ~2860=22...(5) HA LEU 62 - HG LEU 84 far 0 87 0 - 8.4-11.5 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): 1 out of 3 assignments used, quality = 0.97: * HA LEU 84 + QD1 LEU 84 OK 97 100 100 97 1.8-2.0 317/2.1=52, 318=44...(12) HA LYS 80 - QD1 LEU 84 poor 18 65 38 73 2.5-3.5 3.0/2860=23, 2861=20...(10) HA LEU 62 - QD1 LEU 84 far 0 87 0 - 8.3-9.1 Violated in 0 structures by 0.00 A. Peak 819 from c13no.peaks (1.34, 1.34, 41.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 86 + HB3 LEU 86 OK 100 100 - 100 Peak 821 from c13no.peaks (4.19, 1.34, 41.68 ppm; 3.96 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 86 + HB3 LEU 86 OK 100 100 100 100 2.7-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 822 from c13no.peaks (1.81, 1.81, 27.63 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG LEU 86 + HG LEU 86 OK 100 100 - 100 HG2 ARG 123 + HG2 ARG 123 OK 77 77 - 100 HG2 ARG 103 + HG2 ARG 103 OK 36 36 - 100 Peak 823 from c13no.peaks (0.67, 0.67, 25.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 86 + QD1 LEU 86 OK 100 100 - 100 Peak 825 from c13no.peaks (4.19, 0.67, 25.37 ppm; 3.99 A): 1 out of 1 assignment used, quality = 0.95: * HA LEU 86 + QD1 LEU 86 OK 95 100 95 100 3.3-3.9 4.0=98, 827/2.1=93...(13) Violated in 2 structures by 0.01 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 6 assignments used, quality = 0.91: * HA LEU 86 + QD2 LEU 86 OK 91 100 93 99 1.9-2.3 339=80, 830/2.1=43...(13) HA LEU 118 - QD2 LEU 122 far 0 78 0 - 3.2-6.1 HA ARG 103 - QD2 LEU 122 far 0 75 0 - 3.2-5.1 HA PRO 98 - QD2 LEU 122 far 0 40 0 - 6.9-10.6 HA2 GLY 57 - QD2 LEU 422 far 0 62 0 - 8.6-12.6 HA GLU 67 - QD2 LEU 86 far 0 78 0 - 9.9-12.0 Violated in 3 structures by 0.07 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): 1 out of 7 assignments used, quality = 0.95: * HA LEU 86 + HG LEU 86 OK 95 100 95 100 2.7-3.6 337=94, 827/2.1=84...(13) HA ARG 103 - HG2 ARG 103 poor 14 62 23 - 3.5-3.9 HA PRO 98 - HG2 ARG 103 far 0 32 0 - 6.7-9.3 HA2 GLY 57 - HG2 ARG 423 far 0 73 0 - 7.1-10.4 HA LEU 118 - HG2 ARG 103 far 0 65 0 - 7.4-9.3 HA LEU 118 - HG2 ARG 123 far 0 90 0 - 7.8-9.4 HA ARG 103 - HG2 ARG 123 far 0 87 0 - 9.2-12.4 Violated in 2 structures by 0.01 A. Peak 834 from c13no.peaks (1.69, 1.69, 42.26 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 87 + HB3 LEU 87 OK 100 100 - 100 Peak 835 from c13no.peaks (4.50, 1.69, 42.26 ppm; 4.38 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 87 + HB3 LEU 87 OK 100 100 100 100 2.3-2.5 3.0=100 HA GLU 41 - HB3 LEU 87 far 0 60 0 - 9.3-11.2 Violated in 0 structures by 0.00 A. Peak 837 from c13no.peaks (0.74, 1.69, 42.26 ppm; 3.53 A): 1 out of 6 assignments used, quality = 1.00: * QD1 LEU 87 + HB3 LEU 87 OK 100 100 100 100 2.3-3.1 3.1=100 QD1 LEU 65 - HB3 LEU 87 far 0 93 0 - 4.5-5.8 QD1 LEU 84 - HB3 LEU 87 far 0 100 0 - 4.9-5.5 QD2 LEU 89 - HB3 LEU 87 far 0 100 0 - 7.7-8.3 QD2 LEU 45 - HB3 LEU 87 far 0 97 0 - 9.1-11.9 Violated in 0 structures by 0.00 A. Peak 838 from c13no.peaks (1.69, 4.50, 57.82 ppm; 4.07 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 87 + HA LEU 87 OK 100 100 100 100 2.3-2.5 3.0=100 QB GLN 91 - HA LEU 87 far 15 100 15 - 3.8-5.1 HB3 MET 83 - HA LEU 87 far 0 68 0 - 8.5-9.0 Violated in 0 structures by 0.00 A. Peak 839 from c13no.peaks (1.81, 1.81, 26.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 87 + HG LEU 87 OK 100 100 - 100 Peak 840 from c13no.peaks (4.50, 1.81, 26.98 ppm; 4.67 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 87 + HG LEU 87 OK 100 100 100 100 3.3-3.7 3.7=100 HA GLU 41 - HG LEU 87 far 0 60 0 - 8.7-10.7 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 2 assignments used, quality = 1.00: * HA LEU 87 + QD1 LEU 87 OK 100 100 100 100 3.3-3.6 4.0=100 HA GLU 41 - QD1 LEU 87 far 0 60 0 - 6.8-10.7 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; 3.16 A): 1 out of 2 assignments used, quality = 0.98: * HA LEU 87 + QD2 LEU 87 OK 98 100 100 98 1.8-2.0 349=50, 348/2.1=48...(11) HA GLU 41 - QD2 LEU 87 far 0 60 0 - 7.7-9.6 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 7 assignments used, quality = 1.00: * HA LEU 89 + HB3 LEU 89 OK 100 100 100 100 2.3-3.0 3.0=100 HA ALA 115 - HB3 LEU 89 far 0 100 0 - 6.5-8.7 HA GLN 82 - HB3 LEU 89 far 0 89 0 - 8.1-10.6 HA GLN 59 - HB3 LEU 89 far 0 83 0 - 8.1-10.8 HA ALA 116 - HB3 LEU 89 far 0 97 0 - 8.3-11.3 HA LEU 65 - HB3 LEU 89 far 0 87 0 - 9.7-10.6 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 6 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 2.3-3.0 2.1/1781=56 QD2 LEU 93 - HB3 LEU 89 far 0 87 0 - 5.3-7.7 HG LEU 73 - HB3 LEU 89 far 0 73 0 - 9.7-14.1 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 9 assignments used, quality = 0.82: * HA LEU 89 + QD2 LEU 89 OK 82 100 88 94 2.0-3.0 365=71, 363/2.1=39...(8) HA ALA 115 - QD2 LEU 89 far 0 100 0 - 3.2-4.6 HA ALA 116 - QD2 LEU 89 far 0 97 0 - 5.6-7.4 HA GLN 59 - QD2 LEU 89 far 0 83 0 - 6.3-8.5 QA GLY 106 - QD2 LEU 89 far 0 90 0 - 8.1-9.7 QD PRO 38 - QD2 LEU 45 far 0 96 0 - 8.6-11.3 HA GLN 82 - QD2 LEU 89 far 0 89 0 - 8.9-11.3 HA LEU 65 - QD2 LEU 89 far 0 87 0 - 9.5-10.4 HA LEU 65 - QD2 LEU 45 far 0 83 0 - 9.8-11.3 Violated in 4 structures by 0.06 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; 4.31 A increased from 3.63 A): 1 out of 8 assignments used, quality = 1.00: * HA LEU 89 + QD1 LEU 89 OK 100 100 100 100 3.5-4.1 3.9=100 HA ALA 115 - QD1 LEU 89 far 0 100 0 - 5.4-6.7 HA GLN 82 - QD1 LEU 89 far 0 89 0 - 6.4-9.9 QD PRO 38 - QD1 LEU 45 far 0 58 0 - 7.7-9.4 QA GLY 106 - QD1 LEU 89 far 0 90 0 - 7.9-11.1 HA ALA 116 - QD1 LEU 89 far 0 97 0 - 8.2-9.7 HA GLN 59 - QD1 LEU 89 far 0 83 0 - 8.3-10.4 HA LEU 65 - QD1 LEU 89 far 0 87 0 - 9.5-10.6 Violated in 0 structures by 0.00 A. Peak 861 from c13no.peaks (1.73, 1.73, 26.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 89 + HG LEU 89 OK 100 100 - 100 Peak 865 from c13no.peaks (3.94, 1.73, 26.66 ppm; 4.63 A): 1 out of 5 assignments used, quality = 1.00: * HA LEU 89 + HG LEU 89 OK 100 100 100 100 3.5-3.8 4.3=100 HA ALA 115 - HG LEU 89 far 0 100 0 - 5.4-7.8 HA ALA 116 - HG LEU 89 far 0 97 0 - 8.3-10.9 HA GLN 82 - HG LEU 89 far 0 89 0 - 9.5-11.6 HA GLN 59 - HG LEU 89 far 0 83 0 - 9.6-11.4 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 6 assignments used, quality = 1.00: * HB3 LEU 89 + HA LEU 89 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 LEU 62 - HA LEU 89 far 6 85 8 - 3.8-4.7 HB3 LEU 86 - HA GLN 82 far 0 81 0 - 4.7-7.1 HB3 LEU 65 - HA LEU 89 far 0 90 0 - 6.0-6.8 HB3 LEU 86 - HA LEU 89 far 0 100 0 - 7.8-8.4 HB3 LEU 89 - HA GLN 82 far 0 83 0 - 8.1-10.6 Violated in 0 structures by 0.00 A. Peak 869 from c13no.peaks (1.37, 1.37, 41.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 93 + HB3 LEU 93 OK 100 100 - 100 Peak 871 from c13no.peaks (3.75, 1.37, 41.68 ppm; 3.66 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 93 + HB3 LEU 93 OK 100 100 100 100 2.4-2.9 2.9=100 HA2 GLY 94 - HB3 LEU 93 far 0 100 0 - 4.4-5.3 HA LEU 62 - HB3 LEU 93 far 0 60 0 - 9.0-10.6 Violated in 0 structures by 0.00 A. Peak 872 from c13no.peaks (2.00, 2.00, 27.63 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 93 + HG LEU 93 OK 100 100 - 100 QG PRO 75 + QG PRO 75 OK 93 93 - 100 Peak 874 from c13no.peaks (3.75, 2.00, 27.63 ppm; 3.93 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 93 + HG LEU 93 OK 100 100 100 100 2.7-3.3 389=100, 881/2.1=85...(16) HA LEU 84 - QG PRO 75 far 0 92 0 - 4.9-5.9 HA2 GLY 94 - HG LEU 93 far 0 100 0 - 6.2-6.9 HA LEU 62 - HG LEU 93 far 0 60 0 - 8.2-11.2 Violated in 0 structures by 0.00 A. Peak 875 from c13no.peaks (1.37, 3.75, 57.75 ppm; 3.79 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 93 + HA LEU 93 OK 100 100 100 100 2.4-2.9 2.9=100 HG LEU 62 - HA LEU 93 far 0 73 0 - 8.3-10.0 HB3 LEU 65 - HA LEU 93 far 0 83 0 - 9.5-11.0 HG LEU 62 - HA LEU 393 far 0 73 0 - 9.9-13.4 Violated in 0 structures by 0.00 A. Peak 876 from c13no.peaks (0.93, 0.93, 26.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 93 + QD1 LEU 93 OK 100 100 - 100 Peak 877 from c13no.peaks (3.75, 0.93, 26.01 ppm; 3.93 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 93 + QD1 LEU 93 OK 100 100 100 100 3.7-3.8 4.0=97, 881/2.1=86...(14) HA2 GLY 94 - QD1 LEU 93 far 0 100 0 - 6.1-6.3 HA LEU 62 - QD1 LEU 93 far 0 60 0 - 8.6-9.7 Violated in 0 structures by 0.00 A. Peak 879 from c13no.peaks (0.80, 0.80, 23.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 93 + QD2 LEU 93 OK 100 100 - 100 Peak 881 from c13no.peaks (3.75, 0.80, 23.98 ppm; 3.24 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 93 + QD2 LEU 93 OK 100 100 100 100 1.8-2.1 391=97, 389/2.1=50...(16) HA2 GLY 94 - QD2 LEU 93 far 0 100 0 - 6.1-6.3 HA LEU 62 - QD2 LEU 93 far 0 60 0 - 7.0-8.8 Violated in 0 structures by 0.00 A. Peak 886 from c13no.peaks (4.19, 0.93, 26.66 ppm; 4.07 A increased from 3.62 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 118 + QD1 LEU 118 OK 100 100 100 100 3.6-3.9 3.8=100 HA ARG 103 - QD1 LEU 118 far 0 97 0 - 6.7-7.7 HA LEU 86 - QD1 LEU 118 far 0 100 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 887 from c13no.peaks (4.19, 0.91, 23.43 ppm; 2.75 A): 1 out of 2 assignments used, quality = 0.95: * HA LEU 118 + QD2 LEU 118 OK 95 100 100 95 1.9-2.3 530=78, 3.0/1305=35...(9) HA ARG 103 - QD2 LEU 118 far 0 97 0 - 7.9-9.2 Violated in 0 structures by 0.00 A. Peak 888 from c13no.peaks (4.19, 1.93, 26.98 ppm; 3.94 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 118 + HG LEU 118 OK 100 100 100 100 3.4-3.6 887/2.1=94, 4.3=79...(8) HA ARG 103 - HG LEU 118 far 0 97 0 - 9.3-10.5 Violated in 0 structures by 0.00 A. Peak 890 from c13no.peaks (1.47, 0.91, 23.43 ppm; 3.19 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 118 + QD2 LEU 118 OK 100 100 100 100 2.3-2.6 3.1=100 QB ALA 102 - QD2 LEU 118 far 0 83 0 - 9.3-10.0 Violated in 0 structures by 0.00 A. Peak 891 from c13no.peaks (1.57, 1.57, 42.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 122 + HB3 LEU 122 OK 100 100 - 100 Peak 893 from c13no.peaks (4.31, 1.57, 42.42 ppm; 3.40 A): 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 0 90 0 - 4.2-5.1 HA GLN 107 - HB3 LEU 122 far 0 89 0 - 9.2-11.3 HB THR 56 - HB3 LEU 422 far 0 83 0 - 9.9-12.6 Violated in 0 structures by 0.00 A. Peak 895 from c13no.peaks (1.93, 1.93, 26.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 122 + HG LEU 122 OK 100 100 - 100 Peak 897 from c13no.peaks (4.31, 1.93, 26.66 ppm; 4.00 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 122 + HG LEU 122 OK 100 100 100 100 2.6-3.8 563=100, 564/2.1=81...(16) HA ARG 123 - HG LEU 122 far 16 90 18 - 3.5-6.7 HA GLN 107 - HG LEU 122 far 0 89 0 - 7.8-10.5 HB THR 56 - HG LEU 422 far 0 83 0 - 8.4-12.9 Violated in 0 structures by 0.00 A. Peak 899 from c13no.peaks (0.87, 0.87, 26.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 122 + QD1 LEU 122 OK 100 100 - 100 Peak 900 from c13no.peaks (0.87, 0.87, 23.10 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 122 + QD2 LEU 122 OK 100 100 - 100 QD2 LEU 86 + QD2 LEU 86 OK 54 54 - 100 Peak 902 from c13no.peaks (1.54, 0.92, 41.54 ppm; 3.78 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LEU 96 + HB3 LEU 96 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 122 - HB3 LEU 96 far 0 71 0 - 7.8-10.7 QB ALA 63 - HB3 LEU 396 far 0 100 0 - 9.5-11.7 QB ALA 117 - HB3 LEU 96 far 0 78 0 - 10.0-11.4 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 3 assignments used, quality = 1.00: * HA LEU 96 + HB3 LEU 96 OK 100 100 100 100 2.2-2.2 3.0=100 HD2 PRO 58 - HB3 LEU 96 poor 14 71 20 - 4.0-8.0 HD2 PRO 58 - HB3 LEU 396 far 0 71 0 - 6.3-8.1 Violated in 0 structures by 0.00 A. Peak 904 from c13no.peaks (0.92, 0.92, 41.54 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 96 + HB3 LEU 96 OK 100 100 - 100 Peak 905 from c13no.peaks (0.54, 0.92, 41.54 ppm; 4.07 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 96 + HB3 LEU 96 OK 100 100 100 100 3.0-3.2 3.1=100 Violated in 0 structures by 0.00 A. Peak 907 from c13no.peaks (1.54, 1.54, 41.54 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 96 + HB2 LEU 96 OK 100 100 - 100 Peak 908 from c13no.peaks (-0.07, 0.92, 41.54 ppm; 4.28 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 96 + HB3 LEU 96 OK 100 100 100 100 2.0-2.4 3.1=100 QD2 LEU 96 - HB3 LEU 396 far 0 100 0 - 8.9-10.3 Violated in 0 structures by 0.00 A. Peak 909 from c13no.peaks (1.87, 0.92, 41.54 ppm; 4.37 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 96 + HB3 LEU 96 OK 100 100 100 100 2.4-2.7 3.0=100 HB2 LEU 122 - HB3 LEU 96 far 0 68 0 - 6.9-10.2 QB ALA 61 - HB3 LEU 96 far 0 85 0 - 7.4-10.5 Violated in 0 structures by 0.00 A. Peak 910 from c13no.peaks (-0.07, 1.54, 41.54 ppm; 4.25 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 96 + HB2 LEU 96 OK 100 100 100 100 2.7-3.2 3.1=100 Violated in 0 structures by 0.00 A. Peak 911 from c13no.peaks (0.54, 1.54, 41.54 ppm; 3.90 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 96 + HB2 LEU 96 OK 100 100 100 100 2.0-2.4 3.1=100 Violated in 0 structures by 0.00 A. Peak 914 from c13no.peaks (4.07, 1.54, 41.54 ppm; 4.49 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 96 + HB2 LEU 96 OK 100 100 100 100 2.8-2.9 3.0=100 HD2 PRO 58 - HB2 LEU 96 far 0 71 0 - 5.7-9.2 HD2 PRO 58 - HB2 LEU 396 far 0 71 0 - 7.5-9.7 Violated in 0 structures by 0.00 A. Peak 915 from c13no.peaks (0.54, 4.07, 53.19 ppm; 4.95 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 96 + HA LEU 96 OK 100 100 100 100 3.3-3.9 3.7=100 Violated in 0 structures by 0.00 A. Peak 917 from c13no.peaks (0.54, 4.07, 53.19 ppm; 4.95 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 96 + HA LEU 96 OK 100 100 100 100 3.3-3.9 3.7=100 Violated in 0 structures by 0.00 A. Peak 918 from c13no.peaks (0.92, 4.07, 53.19 ppm; 4.16 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 96 + HA LEU 96 OK 100 100 100 100 2.2-2.2 3.0=100 QG2 ILE 100 - HA LEU 96 far 0 83 0 - 5.1-6.4 QD1 LEU 93 - HA LEU 96 far 0 92 0 - 8.9-9.5 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 3 assignments used, quality = 1.00: * HG LEU 96 + HA LEU 96 OK 100 100 100 100 3.1-4.1 3.7=100 QB ALA 61 - HA LEU 96 far 0 85 0 - 6.1-9.0 HB2 LEU 122 - HA LEU 96 far 0 68 0 - 9.0-12.1 Violated in 0 structures by 0.00 A. Peak 920 from c13no.peaks (1.54, 4.07, 53.19 ppm; 4.36 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LEU 96 + HA LEU 96 OK 100 100 100 100 2.8-2.9 3.0=100 QB ALA 63 - HA LEU 396 far 0 100 0 - 9.7-11.8 HB3 LEU 122 - HA LEU 96 far 0 71 0 - 9.9-12.8 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 3 assignments used, quality = 1.00: * HA LEU 96 + HG LEU 96 OK 100 100 100 100 3.1-4.1 3.7=100 HD2 PRO 58 - HG LEU 96 poor 14 71 20 - 4.7-8.4 HD2 PRO 58 - HG LEU 396 far 0 71 0 - 5.3-9.0 Violated in 0 structures by 0.00 A. Peak 926 from c13no.peaks (0.54, 0.54, 26.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 96 + QD1 LEU 96 OK 100 100 - 100 Peak 927 from c13no.peaks (4.07, 0.54, 26.34 ppm; 4.22 A): 1 out of 5 assignments used, quality = 1.00: * HA LEU 96 + QD1 LEU 96 OK 100 100 100 100 3.3-3.9 3.7=100 HD2 PRO 58 - QD1 LEU 396 far 0 71 0 - 5.6-8.2 HD2 PRO 58 - QD1 LEU 96 far 0 71 0 - 5.7-7.2 HA GLU 90 - QD1 LEU 96 far 0 60 0 - 8.0-8.8 HA GLU 114 - QD1 LEU 96 far 0 81 0 - 8.8-10.1 Violated in 0 structures by 0.00 A. Peak 929 from c13no.peaks (-0.07, -0.07, 21.49 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 96 + QD2 LEU 96 OK 100 100 - 100 Peak 931 from c13no.peaks (4.07, -0.07, 21.49 ppm; 3.74 A increased from 3.33 A): 2 out of 6 assignments used, quality = 1.00: * HA LEU 96 + QD2 LEU 96 OK 100 100 100 100 2.4-3.7 3.7=100 HD2 PRO 58 + QD2 LEU 96 OK 24 71 40 84 3.5-5.9 3.0/1747=49, 1.8/1751=20...(13) HD2 PRO 58 - QD2 LEU 396 far 9 71 13 - 3.5-5.8 HA LEU 96 - QD2 LEU 396 far 0 100 0 - 8.3-9.5 HA GLU 114 - QD2 LEU 96 far 0 81 0 - 8.8-10.4 HA GLU 90 - QD2 LEU 96 far 0 60 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 932 from c13no.peaks (-0.07, 1.87, 25.04 ppm; 3.74 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 96 + HG LEU 96 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 96 - HG LEU 396 far 0 100 0 - 8.8-11.0 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): 1 out of 5 assignments used, quality = 1.00: * HA LEU 122 + QD1 LEU 122 OK 100 100 100 100 3.8-4.1 3.9=100 HA ARG 123 - QD1 LEU 122 far 0 90 0 - 4.7-6.1 HA GLN 107 - QD1 LEU 122 far 0 89 0 - 5.6-7.1 HA ARG 108 - QD1 LEU 122 far 0 100 0 - 7.5-9.0 HB THR 56 - QD1 LEU 422 far 0 83 0 - 8.5-10.9 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): 1 out of 8 assignments used, quality = 1.00: * HA LEU 122 + QD2 LEU 122 OK 100 100 100 100 2.0-3.5 565=91, 563/2.1=58...(18) HA ARG 123 - QD2 LEU 122 poor 18 90 28 71 2.3-6.0 3.0/3992=30, ~3989=20...(7) HA3 GLY 110 - QD2 LEU 86 far 0 38 0 - 4.3-6.1 HB2 SER 111 - QD2 LEU 86 far 0 78 0 - 4.5-7.2 HA GLN 107 - QD2 LEU 122 far 0 89 0 - 6.3-9.4 HB THR 56 - QD2 LEU 422 far 0 83 0 - 7.5-12.2 HA ARG 108 - QD2 LEU 86 far 0 77 0 - 8.0-10.6 HA ARG 108 - QD2 LEU 122 far 0 100 0 - 9.0-11.4 Violated in 1 structures by 0.00 A. Peak 939 from c13no.peaks (3.84, 3.84, 44.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QA GLY 128 + QA GLY 128 OK 100 100 - 100 Peak 942 from c13no.peaks (3.76, 3.76, 46.54 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 94 + HA2 GLY 94 OK 100 100 - 100 Peak 943 from c13no.peaks (3.79, 3.76, 46.54 ppm; 2.40 A): 1 out of 3 assignments used, quality = 1.00: * HA3 GLY 94 + HA2 GLY 94 OK 100 100 100 100 1.8-1.8 1.8=100 HA LEU 62 - HA2 GLY 94 far 0 99 0 - 7.4-9.3 HD3 PRO 58 - HA2 GLY 94 far 0 65 0 - 9.5-10.8 Violated in 0 structures by 0.00 A. Peak 944 from c13no.peaks (3.76, 3.79, 46.54 ppm; 2.40 A): 1 out of 3 assignments used, quality = 1.00: * HA2 GLY 94 + HA3 GLY 94 OK 100 100 100 100 1.8-1.8 1.8=100 HA LEU 93 - HA3 GLY 94 far 0 100 0 - 4.7-4.9 HA LEU 62 - HA3 GLY 94 far 0 73 0 - 8.7-10.6 Violated in 0 structures by 0.00 A. Peak 947 from c13no.peaks (4.42, 4.42, 45.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 57 + HA3 GLY 57 OK 100 100 - 100 Peak 948 from c13no.peaks (4.21, 4.42, 45.43 ppm; 3.22 A): 1 out of 7 assignments used, quality = 1.00: * HA2 GLY 57 + HA3 GLY 57 OK 100 100 100 100 1.8-1.8 1.8=100 HA2 GLY 57 - HA3 GLY 357 far 0 100 0 - 4.2-6.5 HA GLU 60 - HA3 GLY 57 far 0 92 0 - 4.2-5.3 HA GLU 60 - HA3 GLY 357 far 0 92 0 - 7.3-9.4 HA GLU 53 - HA3 GLY 357 far 0 71 0 - 7.5-12.3 HA GLU 53 - HA3 GLY 57 far 0 71 0 - 8.1-8.4 HA LEU 118 - HA3 GLY 357 far 0 90 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 950 from c13no.peaks (4.42, 4.21, 45.43 ppm; 3.23 A): 1 out of 2 assignments used, quality = 1.00: * HA3 GLY 57 + HA2 GLY 57 OK 100 100 100 100 1.8-1.8 1.8=100 HA3 GLY 57 - HA2 GLY 357 far 0 100 0 - 4.2-6.5 Violated in 0 structures by 0.00 A. Peak 951 from c13no.peaks (4.21, 4.21, 45.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 57 + HA2 GLY 57 OK 100 100 - 100 Peak 953 from c13no.peaks (4.21, 4.21, 46.72 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 39 + HA3 GLY 39 OK 100 100 - 100 Peak 954 from c13no.peaks (4.06, 4.21, 46.72 ppm; 2.80 A): 1 out of 3 assignments used, quality = 1.00: * HA2 GLY 39 + HA3 GLY 39 OK 100 100 100 100 1.8-1.8 1.8=100 HA ALA 42 - HA3 GLY 39 far 0 100 0 - 6.8-7.5 HA ALA 43 - HA3 GLY 39 far 0 92 0 - 8.7-9.6 Violated in 0 structures by 0.00 A. Peak 955 from c13no.peaks (4.21, 4.06, 46.72 ppm; 2.83 A): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 39 + HA2 GLY 39 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 956 from c13no.peaks (4.06, 4.06, 46.72 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 39 + HA2 GLY 39 OK 100 100 - 100 Peak 959 from c13no.peaks (3.98, 3.98, 46.40 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QA GLY 121 + QA GLY 121 OK 100 100 - 100 QA GLY 106 + QA GLY 106 OK 43 43 - 100 Peak 962 from c13no.peaks (3.85, 3.85, 50.93 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HD2 PRO 40 + HD2 PRO 40 OK 100 100 - 100 HD3 PRO 98 + HD3 PRO 98 OK 93 93 - 100 HD2 PRO 126 + HD2 PRO 126 OK 50 50 - 100 Peak 963 from c13no.peaks (2.27, 2.27, 27.95 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 PRO 40 + HG2 PRO 40 OK 100 100 - 100 HG2 PRO 58 + HG2 PRO 58 OK 98 98 - 100 Peak 966 from c13no.peaks (2.11, 4.69, 65.94 ppm; 5.50 A): 1 out of 2 assignments used, quality = 1.00: * HG3 PRO 40 + HA PRO 40 OK 100 100 100 100 4.0-4.0 3.8=100 QB PRO 75 - HA PRO 40 far 0 78 0 - 9.9-11.8 Violated in 0 structures by 0.00 A. Peak 971 from c13no.peaks (3.70, 3.70, 50.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 40 + HD3 PRO 40 OK 100 100 - 100 Peak 974 from c13no.peaks (2.11, 2.11, 27.95 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 PRO 40 + HG3 PRO 40 OK 100 100 - 100 HG3 PRO 98 + HG3 PRO 98 OK 64 64 - 100 Peak 978 from c13no.peaks (4.09, 4.61, 66.09 ppm; 5.50 A): 4 out of 6 assignments used, quality = 1.00: * HD2 PRO 58 + HA PRO 58 OK 100 100 100 100 3.6-4.1 3.6=100 HA TYR 52 + HA PRO 58 OK 79 97 100 81 4.0-4.6 3.7/42=81 HA LEU 96 + HA PRO 58 OK 69 71 100 98 3.1-5.0 3345/2.3=65, ~3333=43...(11) HD2 PRO 58 + HA PRO 358 OK 49 100 50 99 4.0-6.3 2150/3.6=46, 996/3.8=35...(15) HA LEU 96 - HA PRO 358 far 0 71 0 - 8.9-10.1 HA TYR 52 - HA PRO 358 far 0 97 0 - 9.6-10.9 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 8 assignments used, quality = 1.00: * HD3 PRO 58 + HA PRO 58 OK 100 100 100 100 3.6-4.1 3.6=100 HD3 PRO 58 - HA PRO 358 far 15 100 15 - 4.1-5.1 HD2 PRO 97 - HA PRO 58 far 0 100 0 - 5.1-7.3 HA3 GLY 94 - HA PRO 58 far 0 65 0 - 6.6-7.2 HA GLU 54 - HA PRO 58 far 0 90 0 - 7.4-8.9 HA GLU 54 - HA PRO 358 far 0 90 0 - 8.1-10.7 HD3 PRO 98 - HA PRO 58 far 0 83 0 - 8.8-10.6 HA ARG 48 - HA PRO 58 far 0 85 0 - 9.3-10.1 Violated in 0 structures by 0.00 A. Peak 982 from c13no.peaks (2.19, 2.19, 27.95 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 PRO 58 + HG3 PRO 58 OK 100 100 - 100 HG2 PRO 98 + HG2 PRO 98 OK 65 65 - 100 Peak 983 from c13no.peaks (3.81, 2.19, 27.95 ppm; 3.22 A): 3 out of 11 assignments used, quality = 1.00: * HD3 PRO 58 + HG3 PRO 58 OK 100 100 100 100 2.3-2.7 2.3=100 HD3 PRO 58 + HG3 PRO 358 OK 64 100 68 94 1.8-3.9 2150/2.3=31, 2154/1.8=28...(22) HD3 PRO 98 + HG2 PRO 98 OK 50 50 100 100 3.0-3.0 2.3=100 HD2 PRO 97 - HG3 PRO 58 far 0 100 0 - 4.7-7.4 HA GLU 54 - HG3 PRO 358 far 0 90 0 - 5.2-8.6 QA GLY 128 - HG2 PRO 98 far 0 45 0 - 6.9-20.6 HA GLU 54 - HG3 PRO 58 far 0 90 0 - 6.9-8.7 HD2 PRO 97 - HG2 PRO 98 far 0 68 0 - 7.1-7.3 HD2 PRO 97 - HG3 PRO 358 far 0 100 0 - 8.0-10.1 HA3 GLY 94 - HG3 PRO 58 far 0 65 0 - 8.5-9.5 HA3 GLY 94 - HG2 PRO 98 far 0 38 0 - 8.9-9.7 Violated in 0 structures by 0.00 A. Peak 984 from c13no.peaks (4.09, 2.19, 27.95 ppm; 3.69 A): 2 out of 8 assignments used, quality = 1.00: * HD2 PRO 58 + HG3 PRO 58 OK 100 100 100 100 2.3-2.7 2.3=100 HD2 PRO 58 + HG3 PRO 358 OK 66 100 68 98 2.9-4.5 2150/2.3=38, 996=38...(23) HA LEU 96 - HG3 PRO 58 poor 17 71 30 80 3.2-5.4 3345/2.3=33, ~8254=18...(11) HA TYR 52 - HG3 PRO 358 far 0 97 0 - 6.0-7.1 HA LEU 96 - HG3 PRO 358 far 0 71 0 - 6.7-9.2 HA TYR 52 - HG3 PRO 58 far 0 97 0 - 7.1-8.1 HA LEU 96 - HG2 PRO 98 far 0 41 0 - 8.6-8.8 HA ALA 63 - HG3 PRO 358 far 0 97 0 - 9.8-13.6 Violated in 0 structures by 0.00 A. Peak 986 from c13no.peaks (4.61, 2.19, 27.95 ppm; 4.29 A): 1 out of 3 assignments used, quality = 1.00: * HA PRO 58 + HG3 PRO 58 OK 100 100 100 100 4.0-4.0 3.8=100 HA PRO 58 - HG3 PRO 358 far 0 100 0 - 4.5-6.8 HA GLU 125 - HG2 PRO 98 far 0 48 0 - 9.8-19.4 Violated in 0 structures by 0.00 A. Peak 989 from c13no.peaks (4.09, 4.09, 50.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 58 + HD2 PRO 58 OK 100 100 - 100 Peak 990 from c13no.peaks (3.81, 3.81, 50.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 58 + HD3 PRO 58 OK 100 100 - 100 Peak 993 from c13no.peaks (2.19, 2.19, 27.95 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 PRO 58 + HG3 PRO 58 OK 100 100 - 100 HG2 PRO 98 + HG2 PRO 98 OK 65 65 - 100 Peak 995 from c13no.peaks (2.26, 4.09, 50.28 ppm; 3.71 A): 2 out of 8 assignments used, quality = 1.00: * HG2 PRO 58 + HD2 PRO 58 OK 100 100 100 100 2.3-3.0 2.3=100 HG2 PRO 58 + HD2 PRO 358 OK 49 100 50 99 1.4-5.3 2.3/2150=39, 2154/1.8=35...(26) QG GLU 54 - HD2 PRO 358 far 0 100 0 - 5.7-9.9 QG GLU 54 - HD2 PRO 58 far 0 100 0 - 6.6-8.7 HG2 PRO 97 - HD2 PRO 58 far 0 76 0 - 6.9-10.9 HB VAL 119 - HD2 PRO 58 far 0 98 0 - 7.4-9.6 HB VAL 119 - HD2 PRO 358 far 0 98 0 - 8.0-10.5 HG2 PRO 97 - HD2 PRO 358 far 0 76 0 - 9.0-10.5 Violated in 0 structures by 0.00 A. Peak 996 from c13no.peaks (2.19, 4.09, 50.28 ppm; 3.83 A): 2 out of 2 assignments used, quality = 1.00: * HG3 PRO 58 + HD2 PRO 58 OK 100 100 100 100 2.3-2.7 2.3=100 HG3 PRO 58 + HD2 PRO 358 OK 72 100 73 99 2.9-4.5 2.3/2150=40, 984=36...(24) Violated in 0 structures by 0.00 A. Peak 997 from c13no.peaks (2.26, 2.26, 27.95 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 PRO 58 + HG2 PRO 58 OK 100 100 - 100 HG2 PRO 40 + HG2 PRO 40 OK 98 98 - 100 Peak 999 from c13no.peaks (4.00, 4.35, 64.12 ppm; 4.54 A): 1 out of 3 assignments used, quality = 1.00: * HD2 PRO 75 + HA PRO 75 OK 100 100 100 100 4.1-4.1 3.6=100 HB3 SER 79 - HA PRO 75 far 0 100 0 - 6.8-7.4 HA GLN 71 - HA PRO 75 far 0 81 0 - 8.0-9.1 Violated in 0 structures by 0.00 A. Peak 1000 from c13no.peaks (3.18, 4.35, 64.12 ppm; 5.22 A): 1 out of 3 assignments used, quality = 1.00: * HD3 PRO 75 + HA PRO 75 OK 100 100 100 100 3.6-3.6 3.6=100 HD3 ARG 70 - HA PRO 75 far 0 93 0 - 6.0-8.1 QD ARG 74 - HA PRO 75 far 0 89 0 - 6.0-7.0 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 75 far 0 78 0 - 9.7-12.1 Violated in 0 structures by 0.00 A. Peak 1010 from c13no.peaks (1.99, 3.18, 51.25 ppm; 3.80 A): 2 out of 5 assignments used, quality = 1.00: * QG PRO 75 + HD3 PRO 75 OK 100 100 100 100 2.2-2.2 2.2=100 QB ARG 70 + HD3 PRO 75 OK 98 99 100 100 1.9-3.2 2.5/1188=59, 2.5/2678=54...(13) QB GLU 76 - HD3 PRO 75 far 0 100 0 - 5.7-6.0 QB GLN 82 - HD3 PRO 75 far 0 96 0 - 8.4-9.1 HB2 GLU 81 - HD3 PRO 75 far 0 65 0 - 9.7-10.7 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 4.1-4.1 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 3 assignments used, quality = 1.00: * HG3 PRO 109 + HA PRO 109 OK 100 100 100 100 4.0-4.0 3.8=100 HB2 ARG 108 - HA PRO 109 far 0 92 0 - 4.9-6.2 HG LEU 89 - HA PRO 109 far 0 89 0 - 5.2-8.6 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 2 assignments used, quality = 1.00: * HB3 PRO 109 + HA PRO 109 OK 100 100 100 100 2.7-2.7 2.3=100 HB3 PRO 112 - HA PRO 109 far 0 78 0 - 9.9-10.3 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): 1 out of 9 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 far 0 99 0 - 4.7-4.8 HA LEU 62 - HA PRO 112 far 0 71 0 - 5.8-6.9 HA2 GLY 110 - HA PRO 112 far 0 95 0 - 7.9-8.2 HA LEU 62 - HA PRO 412 far 0 71 0 - 9.3-9.8 HA ARG 66 - HA PRO 112 far 0 99 0 - 9.5-11.2 HD3 PRO 58 - HA PRO 412 far 0 98 0 - 9.7-12.7 HA3 GLY 94 - HA PRO 112 far 0 87 0 - 9.9-10.7 HA ARG 66 - HA PRO 412 far 0 99 0 - 9.9-13.0 Violated in 0 structures by 0.00 A. Peak 1036 from c13no.peaks (4.13, 3.98, 66.42 ppm; 4.28 A): 1 out of 2 assignments used, quality = 1.00: * HD2 PRO 112 + HA PRO 112 OK 100 100 100 100 4.1-4.1 3.6=100 HA GLN 64 - HA PRO 412 far 0 95 0 - 6.8-8.6 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 7 assignments used, quality = 1.00: * HB3 PRO 112 + HA PRO 112 OK 100 100 100 100 2.3-2.3 2.3=100 HB3 PRO 109 - HA PRO 112 far 0 78 0 - 5.2-5.6 HB3 GLU 113 - HA PRO 112 far 0 97 0 - 6.2-6.6 HB2 LEU 93 - HA PRO 112 far 0 78 0 - 6.3-7.6 HG LEU 118 - HA PRO 112 far 0 68 0 - 6.8-7.7 QB ALA 61 - HA PRO 112 far 0 92 0 - 7.4-8.7 QB ALA 61 - HA PRO 412 far 0 92 0 - 8.8-9.4 Violated in 0 structures by 0.00 A. Peak 1038 from c13no.peaks (1.82, 3.98, 66.42 ppm; 4.26 A increased from 4.01 A): 1 out of 2 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 112 far 0 90 0 - 7.4-10.2 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 11 assignments used, quality = 1.00: * HB2 PRO 112 + HB3 PRO 112 OK 100 100 100 100 1.8-1.8 1.8=100 QB GLN 59 - HB3 PRO 112 far 0 96 0 - 4.1-6.2 QB GLN 59 - HB3 PRO 412 far 0 96 0 - 5.1-7.4 QB GLU 85 - HB3 PRO 112 far 0 71 0 - 5.9-7.4 QB GLU 114 - HB3 PRO 112 far 0 90 0 - 7.0-7.8 HG2 PRO 109 - HB3 PRO 112 far 0 99 0 - 7.2-7.9 QB GLU 67 - HB3 PRO 412 far 0 73 0 - 7.6-11.4 HB2 PRO 112 - HB3 PRO 412 far 0 100 0 - 8.3-8.8 HB2 GLU 60 - HB3 PRO 412 far 0 63 0 - 8.7-10.4 HB3 PRO 58 - HB3 PRO 112 far 0 76 0 - 9.8-12.0 HB2 LEU 118 - HB3 PRO 112 far 0 76 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 1042 from c13no.peaks (3.98, 1.91, 32.80 ppm; 3.94 A): 1 out of 6 assignments used, quality = 1.00: * HA PRO 112 + HB3 PRO 112 OK 100 100 100 100 2.3-2.3 2.3=100 HA PHE 92 - HB3 PRO 112 far 0 95 0 - 4.6-5.4 HB3 SER 111 - HB3 PRO 112 far 0 93 0 - 5.3-6.8 HA GLN 59 - HB3 PRO 112 far 0 73 0 - 5.3-7.1 HA GLN 59 - HB3 PRO 412 far 0 73 0 - 7.9-9.8 HA GLN 91 - HB3 PRO 112 far 0 97 0 - 8.0-8.8 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 6 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 - 3.6-6.2 HA GLN 59 - HG2 PRO 112 far 0 73 0 - 7.1-9.1 HA PHE 92 - HG2 PRO 112 far 0 95 0 - 7.3-7.9 HA GLN 59 - HG2 PRO 412 far 0 73 0 - 8.2-11.0 HA GLN 82 - HG2 PRO 112 far 0 65 0 - 8.6-11.2 Violated in 0 structures by 0.00 A. Peak 1050 from c13no.peaks (2.54, 1.82, 28.60 ppm; 3.43 A): 1 out of 3 assignments used, quality = 1.00: * HG2 PRO 112 + HG3 PRO 112 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 PRO 112 - HG3 PRO 412 far 0 100 0 - 7.8-9.3 HB3 CYS 69 - HG3 PRO 112 far 0 63 0 - 9.3-12.9 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 7 assignments used, quality = 1.00: * HA PRO 112 + HG3 PRO 112 OK 100 100 100 100 3.9-4.0 3.8=100 HB3 SER 111 - HG3 PRO 112 far 0 93 0 - 4.5-6.3 HA PHE 92 - HG3 PRO 112 far 0 95 0 - 6.6-8.4 HA GLN 59 - HG3 PRO 112 far 0 73 0 - 7.1-9.1 HA GLN 59 - HG3 PRO 412 far 0 73 0 - 8.5-10.7 HA GLN 82 - HG3 PRO 112 far 0 65 0 - 9.1-11.3 HA GLN 91 - HG3 PRO 112 far 0 97 0 - 9.6-11.7 Violated in 0 structures by 0.00 A. Peak 1057 from c13no.peaks (3.73, 4.44, 63.95 ppm; 5.50 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 126 + HA PRO 126 OK 100 100 100 100 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 1058 from c13no.peaks (1.98, 4.44, 63.95 ppm; 3.60 A): 1 out of 5 assignments used, quality = 1.00: * HB3 PRO 126 + HA PRO 126 OK 100 100 100 100 2.3-2.3 2.3=100 HB2 ARG 103 - HA PRO 126 far 0 93 0 - 5.1-14.2 QB ARG 123 - HA PRO 126 far 0 99 0 - 6.2-10.0 HB2 GLU 53 - HA PRO 426 far 0 99 0 - 7.6-18.5 HB VAL 104 - HA PRO 126 far 0 90 0 - 8.3-16.2 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 4 assignments used, quality = 1.00: * QG PRO 126 + HA PRO 126 OK 100 100 100 100 3.5-3.5 3.5=100 HB2 GLU 125 - HA PRO 126 far 0 98 0 - 4.7-6.2 QB GLU 99 - HA PRO 126 far 0 78 0 - 7.0-14.4 QB GLN 105 - HA PRO 126 far 0 65 0 - 9.0-18.5 Violated in 0 structures by 0.00 A. Peak 1061 from c13no.peaks (2.31, 1.98, 32.16 ppm; 2.40 A): 1 out of 6 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 - 4.1-4.8 QG GLU 125 - HB3 PRO 126 far 0 99 0 - 4.7-7.0 QG GLU 99 - HB3 PRO 126 far 0 68 0 - 5.6-14.6 QB GLN 107 - HB3 PRO 126 far 0 95 0 - 8.9-19.1 HB2 GLN 64 - HB2 PRO 409 far 0 56 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 1062 from c13no.peaks (1.98, 1.98, 32.16 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 PRO 126 + HB3 PRO 126 OK 100 100 - 100 HB2 PRO 109 + HB2 PRO 109 OK 95 95 - 100 Peak 1064 from c13no.peaks (2.07, 2.07, 27.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG PRO 126 + QG PRO 126 OK 100 100 - 100 Peak 1066 from c13no.peaks (3.82, 2.07, 27.63 ppm; 3.23 A): 1 out of 3 assignments used, quality = 1.00: * HD2 PRO 126 + QG PRO 126 OK 100 100 100 100 2.2-2.2 2.2=100 QA GLY 128 - QG PRO 126 far 0 90 0 - 4.5-7.7 HA VAL 104 - QG PRO 126 far 0 71 0 - 9.5-16.0 Violated in 0 structures by 0.00 A. Peak 1067 from c13no.peaks (3.82, 3.82, 50.93 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HD2 PRO 126 + HD2 PRO 126 OK 100 100 - 100 HD3 PRO 98 + HD3 PRO 98 OK 86 86 - 100 HD2 PRO 40 + HD2 PRO 40 OK 50 50 - 100 Peak 1068 from c13no.peaks (3.73, 3.73, 50.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 126 + HD3 PRO 126 OK 100 100 - 100 Peak 1073 from c13no.peaks (2.27, 2.08, 32.81 ppm; 2.49 A): 1 out of 11 assignments used, quality = 1.00: * HB2 PRO 38 + HB3 PRO 38 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 89 - HB2 PRO 112 far 0 87 0 - 4.7-6.6 HG3 GLU 85 - HB2 PRO 112 far 0 83 0 - 5.8-9.3 HB2 GLN 64 - HB2 PRO 412 far 0 73 0 - 7.0-8.6 HG3 GLU 114 - HB2 PRO 112 far 0 86 0 - 7.4-9.5 HG2 PRO 58 - HB2 PRO 112 far 0 85 0 - 8.1-10.1 HG2 PRO 40 - HB3 PRO 38 far 0 100 0 - 8.2-8.3 HG2 PRO 58 - HB2 PRO 412 far 0 85 0 - 8.8-11.9 HB VAL 119 - HB2 PRO 112 far 0 86 0 - 8.9-12.5 HG3 GLU 67 - HB2 PRO 412 far 0 78 0 - 9.3-12.6 HG3 GLU 85 - HB2 PRO 412 far 0 83 0 - 9.9-12.5 Violated in 0 structures by 0.00 A. Peak 1074 from c13no.peaks (4.52, 2.08, 32.81 ppm; 3.45 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 38 + HB3 PRO 38 OK 100 100 100 100 2.7-2.7 2.3=100 HA ALA 95 - HB2 PRO 112 far 0 57 0 - 9.3-10.8 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 3 assignments used, quality = 1.00: * HD3 PRO 98 + HA PRO 98 OK 100 100 100 100 3.6-3.6 3.6=100 HD2 PRO 97 - HA PRO 98 far 0 89 0 - 7.1-7.1 QA GLY 128 - HA PRO 98 far 0 100 0 - 8.5-19.3 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 4 assignments used, quality = 1.00: * HG3 PRO 98 + HA PRO 98 OK 100 100 100 100 4.0-4.0 3.8=100 HG3 PRO 97 - HA PRO 98 far 0 100 0 - 5.5-6.8 QB GLN 105 - HA PRO 98 far 0 99 0 - 6.2-6.9 HB3 PRO 58 - HA PRO 98 far 0 65 0 - 9.0-10.6 Violated in 0 structures by 0.00 A. Peak 1083 from c13no.peaks (1.99, 4.16, 66.36 ppm; 3.18 A): 1 out of 5 assignments used, quality = 1.00: * HB3 PRO 98 + HA PRO 98 OK 100 100 100 100 2.3-2.3 2.3=100 HB2 ARG 103 - HA PRO 98 far 0 99 0 - 7.0-8.3 HG LEU 93 - HA PRO 98 far 0 99 0 - 7.5-11.2 HB VAL 104 - HA PRO 98 far 0 76 0 - 8.6-9.7 QB ARG 123 - HA PRO 98 far 0 92 0 - 9.4-13.2 Violated in 0 structures by 0.00 A. Peak 1087 from c13no.peaks (3.90, 3.90, 50.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 98 + HD2 PRO 98 OK 100 100 - 100 Peak 1089 from c13no.peaks (3.83, 3.83, 50.93 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HD3 PRO 98 + HD3 PRO 98 OK 100 100 - 100 HD2 PRO 40 + HD2 PRO 40 OK 93 93 - 100 HD2 PRO 126 + HD2 PRO 126 OK 86 86 - 100 Peak 1092 from c13no.peaks (2.19, 2.19, 28.20 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 PRO 98 + HG2 PRO 98 OK 100 100 - 100 HG3 PRO 58 + HG3 PRO 58 OK 65 65 - 100 Peak 1093 from c13no.peaks (2.10, 2.10, 28.20 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG3 PRO 98 + HG3 PRO 98 OK 100 100 - 100 HG3 PRO 97 + HG3 PRO 97 OK 98 98 - 100 HG2 PRO 109 + HG2 PRO 109 OK 98 98 - 100 HG3 PRO 40 + HG3 PRO 40 OK 64 64 - 100 Peak 1096 from c13no.peaks (2.19, 4.16, 66.36 ppm; 3.91 A): 1 out of 1 assignment used, quality = 1.00: * HG2 PRO 98 + HA PRO 98 OK 100 100 100 100 3.9-3.9 3.8=100 Violated in 0 structures by 0.00 A. Peak 1097 from c13no.peaks (5.02, 5.02, 55.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA SER 111 + HA SER 111 OK 100 100 - 100 Peak 1098 from c13no.peaks (4.31, 4.31, 64.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 SER 111 + HB2 SER 111 OK 100 100 - 100 Peak 1099 from c13no.peaks (3.99, 3.99, 64.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 SER 111 + HB3 SER 111 OK 100 100 - 100 Peak 1102 from c13no.peaks (4.00, 4.00, 65.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 SER 79 + HB3 SER 79 OK 100 100 - 100 Peak 1103 from c13no.peaks (4.45, 4.45, 65.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 SER 79 + HB2 SER 79 OK 100 100 - 100 Peak 1106 from c13no.peaks (3.24, 3.24, 50.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 97 + HD3 PRO 97 OK 100 100 - 100 Peak 1108 from c13no.peaks (3.82, 3.24, 50.60 ppm; 3.37 A): 1 out of 7 assignments used, quality = 1.00: * HD2 PRO 97 + HD3 PRO 97 OK 100 100 100 100 1.8-1.8 1.8=100 HA GLU 54 - HD3 PRO 397 far 0 95 0 - 5.6-8.5 HD3 PRO 98 - HD3 PRO 97 far 0 89 0 - 6.1-6.2 HA GLU 54 - HD3 PRO 97 far 0 95 0 - 6.4-9.5 HD3 PRO 58 - HD3 PRO 97 far 0 100 0 - 6.7-7.7 HD3 PRO 58 - HD3 PRO 397 far 0 100 0 - 7.3-8.5 QA GLY 128 - HD3 PRO 97 far 0 83 0 - 8.7-17.0 Violated in 0 structures by 0.00 A. Peak 1109 from c13no.peaks (3.82, 3.82, 50.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 97 + HD2 PRO 97 OK 100 100 - 100 Peak 1110 from c13no.peaks (3.24, 3.82, 50.60 ppm; 3.38 A): 1 out of 2 assignments used, quality = 1.00: * HD3 PRO 97 + HD2 PRO 97 OK 100 100 100 100 1.8-1.8 1.8=100 QD ARG 103 - HD2 PRO 97 far 0 99 0 - 9.4-11.7 Violated in 0 structures by 0.00 A. Peak 1113 from c13no.peaks (4.76, 4.76, 61.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 97 + HA PRO 97 OK 100 100 - 100 Peak 1114 from c13no.peaks (3.82, 4.76, 61.93 ppm; 5.38 A): 2 out of 6 assignments used, quality = 1.00: * HD2 PRO 97 + HA PRO 97 OK 100 100 100 100 3.6-3.6 3.6=100 HD3 PRO 98 + HA PRO 97 OK 89 89 100 100 2.4-2.6 2.5=100 HA GLU 54 - HA PRO 97 far 0 95 0 - 8.1-11.0 HA GLU 54 - HA PRO 397 far 0 95 0 - 8.9-11.7 HD3 PRO 58 - HA PRO 97 far 0 100 0 - 9.0-10.0 HD3 PRO 58 - HA PRO 397 far 0 100 0 - 9.6-10.9 Violated in 0 structures by 0.00 A. Peak 1115 from c13no.peaks (3.24, 4.76, 61.93 ppm; 5.50 A): 1 out of 2 assignments used, quality = 1.00: * HD3 PRO 97 + HA PRO 97 OK 100 100 100 100 4.1-4.1 3.6=100 HB2 PHE 50 - HA PRO 97 far 0 76 0 - 9.4-11.8 Violated in 0 structures by 0.00 A. Peak 1116 from c13no.peaks (2.58, 4.76, 61.93 ppm; 5.11 A): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 97 + HA PRO 97 OK 100 100 100 100 2.7-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 1117 from c13no.peaks (2.03, 4.76, 61.93 ppm; 5.50 A): 2 out of 6 assignments used, quality = 1.00: * HB3 PRO 97 + HA PRO 97 OK 100 100 100 100 2.3-2.3 2.3=100 QB GLU 99 + HA PRO 97 OK 37 97 40 96 5.2-6.3 1191/1190=76, ~465=50...(4) HB2 GLN 101 - HA PRO 97 lone 1 78 100 1 4.3-4.7 HG3 GLN 101 - HA PRO 97 far 0 87 0 - 6.7-7.1 QB GLU 54 - HA PRO 397 far 0 89 0 - 8.7-10.7 QB GLU 54 - HA PRO 97 far 0 89 0 - 8.7-11.2 Violated in 0 structures by 0.00 A. Peak 1118 from c13no.peaks (2.10, 4.76, 61.93 ppm; 5.50 A): 2 out of 4 assignments used, quality = 1.00: * HG3 PRO 97 + HA PRO 97 OK 100 100 100 100 3.9-4.0 3.8=100 HG3 PRO 98 + HA PRO 97 OK 100 100 100 100 4.6-4.8 4.6=100 HB3 PRO 58 - HA PRO 97 far 0 71 0 - 5.7-7.9 QB GLN 105 - HA PRO 97 far 0 100 0 - 9.5-10.2 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 6 assignments used, quality = 1.00: * HG2 PRO 97 + HA PRO 97 OK 100 100 100 100 3.9-4.0 3.8=100 QG GLU 54 - HA PRO 397 far 0 83 0 - 7.0-10.0 HB VAL 119 - HA PRO 97 far 0 93 0 - 8.3-9.3 QG GLU 125 - HA PRO 97 far 0 83 0 - 8.5-18.9 HG2 PRO 58 - HA PRO 97 far 0 76 0 - 8.7-10.9 QG GLU 54 - HA PRO 97 far 0 83 0 - 9.4-11.7 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 2.6-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1139 from c13no.peaks (2.64, 4.93, 52.55 ppm; 3.32 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 37 + HA ASP 37 OK 100 100 100 100 2.3-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1142 from c13no.peaks (4.93, 4.93, 52.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASP 37 + HA ASP 37 OK 100 100 - 100 Peak 1143 from c13no.peaks (0.29, 0.29, 29.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 44 + HB3 ARG 44 OK 100 100 - 100 Peak 1144 from c13no.peaks (1.50, 1.50, 29.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ARG 44 + HB2 ARG 44 OK 100 100 - 100 Peak 1145 from c13no.peaks (2.61, 2.61, 42.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 44 + HD3 ARG 44 OK 100 100 - 100 Peak 1146 from c13no.peaks (3.18, 3.18, 42.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 ARG 44 + HD2 ARG 44 OK 100 100 - 100 Peak 1149 from c13no.peaks (2.61, 2.73, 60.63 ppm; 4.54 A): 1 out of 3 assignments used, quality = 0.95: * HD3 ARG 44 + HA ARG 44 OK 95 100 100 95 2.8-4.5 5.2=65, 706/3.0=53...(5) HB2 CYS 69 - HA ARG 44 far 0 99 0 - 5.1-6.8 HB3 PHE 50 - HA ARG 44 far 0 99 0 - 9.1-10.9 Violated in 2 structures by 0.00 A. Peak 1150 from c13no.peaks (3.18, 2.73, 60.63 ppm; 5.33 A): 1 out of 2 assignments used, quality = 1.00: * HD2 ARG 44 + HA ARG 44 OK 100 100 100 100 3.9-4.9 5.2=100 QD ARG 74 - HA ARG 44 far 0 96 0 - 8.6-10.1 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 3 assignments used, quality = 1.00: * HB3 ARG 44 + HA ARG 44 OK 100 100 100 100 2.6-3.0 3.0=100 QD1 LEU 73 - HA ARG 44 far 0 93 0 - 6.3-7.4 Violated in 0 structures by 0.00 A. Peak 1152 from c13no.peaks (1.50, 2.73, 60.63 ppm; 4.59 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ARG 44 + HA ARG 44 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LEU 68 - HA ARG 44 far 0 95 0 - 4.7-7.8 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 2.0-3.8 4.0=100 Violated in 0 structures by 0.00 A. Peak 1154 from c13no.peaks (0.60, 2.73, 60.63 ppm; 4.73 A): 1 out of 3 assignments used, quality = 1.00: * HG2 ARG 44 + HA ARG 44 OK 100 100 100 100 2.1-3.5 4.0=100 QD2 LEU 65 - HA ARG 44 far 0 99 0 - 5.4-6.9 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 4 assignments used, quality = 1.00: * HA ARG 46 + QG ARG 46 OK 100 100 100 100 2.2-3.4 3.3=100 HA GLN 71 - QG ARG 46 far 0 100 0 - 7.9-12.6 QA GLY 127 - QG ARG 346 far 0 95 0 - 8.1-23.0 QA GLY 121 - QG ARG 346 far 0 100 0 - 8.9-14.8 Violated in 0 structures by 0.00 A. Peak 1169 from c13no.peaks (3.25, 3.25, 43.81 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD ARG 46 + QD ARG 46 OK 100 100 - 100 QD ARG 103 + QD ARG 103 OK 93 93 - 100 Peak 1170 from c13no.peaks (3.98, 3.25, 43.81 ppm; 3.81 A increased from 3.39 A): 1 out of 9 assignments used, quality = 0.94: * HA ARG 46 + QD ARG 46 OK 94 100 98 97 2.2-3.7 53=72, 2.9/661=57...(5) HA ILE 100 - QD ARG 103 poor 16 53 30 - 2.9-5.1 QA GLY 127 - QD ARG 103 far 16 90 18 - 2.0-13.2 QA GLY 106 - QD ARG 103 far 0 55 0 - 5.3-7.4 QA GLY 121 - QD ARG 103 far 0 97 0 - 6.5-8.2 HA GLN 105 - QD ARG 103 far 0 95 0 - 7.7-9.0 HA GLN 71 - QD ARG 46 far 0 100 0 - 8.1-12.1 QA GLY 127 - QD ARG 346 far 0 95 0 - 9.3-24.1 HA GLN 91 - QD ARG 46 far 0 97 0 - 9.9-13.2 Violated in 0 structures by 0.00 A. Peak 1172 from c13no.peaks (3.83, 3.83, 55.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 48 + HA ARG 48 OK 100 100 - 100 Peak 1173 from c13no.peaks (2.84, 3.83, 55.78 ppm; 4.49 A increased from 3.78 A): 1 out of 1 assignment used, quality = 1.00: * QD ARG 48 + HA ARG 48 OK 100 100 100 100 2.9-4.4 4.4=100 Violated in 1 structures by 0.00 A. Peak 1174 from c13no.peaks (1.78, 3.83, 55.78 ppm; 4.09 A): 1 out of 3 assignments used, quality = 1.00: * QB ARG 48 + HA ARG 48 OK 100 100 100 100 2.2-2.5 2.5=100 HB2 LEU 45 - HA ARG 48 far 0 65 0 - 8.4-9.4 HG LEU 87 - HA ARG 48 far 0 68 0 - 8.5-10.7 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 6 assignments used, quality = 1.00: * QG ARG 48 + HA ARG 48 OK 100 100 100 100 2.0-3.3 3.4=100 QB ALA 95 - HA ARG 48 far 0 99 0 - 7.0-8.1 QG ARG 46 - HA ARG 48 far 0 60 0 - 7.7-8.0 QB ALA 43 - HA ARG 48 far 0 98 0 - 8.0-8.5 HG LEU 45 - HA ARG 48 far 0 100 0 - 8.1-9.9 QG ARG 66 - HA ARG 48 far 0 65 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 1177 from c13no.peaks (2.84, 2.84, 42.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD ARG 48 + QD ARG 48 OK 100 100 - 100 Peak 1178 from c13no.peaks (1.62, 1.62, 26.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG ARG 48 + QG ARG 48 OK 100 100 - 100 Peak 1179 from c13no.peaks (3.83, 1.62, 26.01 ppm; 4.72 A): 1 out of 3 assignments used, quality = 1.00: * HA ARG 48 + QG ARG 48 OK 100 100 100 100 2.0-3.3 3.4=100 HD3 PRO 98 - QG ARG 48 far 0 100 0 - 9.2-12.1 HD3 PRO 112 - QG ARG 48 far 0 63 0 - 9.7-13.8 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 2 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 98 - QB ARG 48 far 0 100 0 - 9.2-12.5 Violated in 0 structures by 0.00 A. Peak 1185 from c13no.peaks (3.83, 2.84, 42.84 ppm; 4.38 A increased from 3.89 A): 1 out of 3 assignments used, quality = 0.98: * HA ARG 48 + QD ARG 48 OK 98 100 98 100 2.9-4.4 4.4=100 HD3 PRO 112 - QD ARG 48 far 0 63 0 - 9.1-13.7 HD3 PRO 98 - QD ARG 48 far 0 100 0 - 9.9-13.0 Violated in 4 structures by 0.02 A. Peak 1188 from c13no.peaks (3.16, 3.62, 60.59 ppm; 3.81 A): 1 out of 3 assignments used, quality = 0.93: HD3 PRO 75 + HA ARG 70 OK 93 93 100 100 1.8-2.1 2688=73, 1.8/2687=64...(11) ! HD3 ARG 70 - HA ARG 70 far 0 100 0 - 4.3-4.7 HD2 ARG 44 - HA ARG 70 far 0 85 0 - 8.9-10.9 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 2.6-2.8 1195=100, 214/3.0=50...(11) Violated in 0 structures by 0.00 A. Peak 1195 from c13no.peaks (1.75, 3.62, 60.59 ppm; 3.70 A): 1 out of 7 assignments used, quality = 1.00: * HG2 ARG 70 + HA ARG 70 OK 100 100 100 100 2.6-2.8 1193=96, 3.0/214=48...(11) QE MET 83 - HA ARG 70 far 0 60 0 - 4.1-5.2 QB LEU 84 - HA ARG 70 far 0 97 0 - 4.7-5.9 QD LYS 80 - HA ARG 70 far 0 100 0 - 5.5-8.0 HG2 ARG 78 - HA ARG 70 far 0 73 0 - 9.6-11.9 HB2 LEU 86 - HA ARG 70 far 0 83 0 - 9.6-11.3 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 1 assignment used, quality = 1.00: * HB3 ARG 78 + HA ARG 78 OK 100 100 100 100 2.9-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1205 from c13no.peaks (1.77, 1.77, 30.22 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 ARG 78 + HG2 ARG 78 OK 100 100 - 100 HB3 GLU 53 + HB3 GLU 53 OK 54 54 - 100 Peak 1206 from c13no.peaks (1.48, 1.48, 30.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 ARG 78 + HG3 ARG 78 OK 100 100 - 100 Peak 1209 from c13no.peaks (1.48, 4.63, 56.61 ppm; 4.09 A): 1 out of 2 assignments used, quality = 1.00: * HG3 ARG 78 + HA ARG 78 OK 100 100 100 100 2.7-3.7 4.1=100 HB3 LYS 80 - HA ARG 78 far 0 85 0 - 8.4-8.9 Violated in 0 structures by 0.00 A. Peak 1210 from c13no.peaks (3.06, 3.06, 43.48 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HD2 ARG 78 + HD2 ARG 78 OK 100 100 - 100 HD3 ARG 66 + HD3 ARG 66 OK 43 43 - 100 HD2 ARG 66 + HD2 ARG 66 OK 39 39 - 100 Peak 1211 from c13no.peaks (2.77, 2.77, 43.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 78 + HD3 ARG 78 OK 100 100 - 100 Peak 1219 from c13no.peaks (4.33, 4.33, 57.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 123 + HA ARG 123 OK 100 100 - 100 Peak 1220 from c13no.peaks (3.32, 4.33, 57.00 ppm; 4.64 A): 1 out of 1 assignment used, quality = 1.00: * QD ARG 123 + HA ARG 123 OK 100 100 100 100 2.0-4.3 4.2=100 Violated in 0 structures by 0.00 A. Peak 1221 from c13no.peaks (1.97, 1.97, 30.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ARG 123 + QB ARG 123 OK 100 100 - 100 Peak 1222 from c13no.peaks (4.33, 1.97, 30.87 ppm; 3.08 A): 1 out of 3 assignments used, quality = 1.00: * HA ARG 123 + QB ARG 123 OK 100 100 100 100 2.1-2.5 2.5=100 HA LEU 122 - QB ARG 123 far 0 90 0 - 4.5-5.4 HA ALA 61 - QB ARG 423 far 0 97 0 - 10.0-14.0 Violated in 0 structures by 0.00 A. Peak 1223 from c13no.peaks (1.82, 1.82, 27.63 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 ARG 123 + HG2 ARG 123 OK 100 100 - 100 HG2 ARG 103 + HG2 ARG 103 OK 91 91 - 100 HG LEU 86 + HG LEU 86 OK 77 77 - 100 Peak 1224 from c13no.peaks (1.75, 1.75, 27.63 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 ARG 123 + HG3 ARG 123 OK 100 100 - 100 HG3 ARG 103 + HG3 ARG 103 OK 95 95 - 100 Peak 1226 from c13no.peaks (3.32, 1.75, 27.63 ppm; 3.19 A): 1 out of 2 assignments used, quality = 1.00: * QD ARG 123 + HG3 ARG 123 OK 100 100 100 100 2.1-2.5 2.5=100 QD ARG 123 - HG3 ARG 103 far 0 98 0 - 6.7-9.7 Violated in 0 structures by 0.00 A. Peak 1228 from c13no.peaks (3.32, 1.82, 27.63 ppm; 3.15 A): 1 out of 3 assignments used, quality = 1.00: * QD ARG 123 + HG2 ARG 123 OK 100 100 100 100 2.1-2.5 2.5=100 QD ARG 123 - HG2 ARG 103 far 0 97 0 - 5.5-8.4 HB2 TRP 72 - HG LEU 86 far 0 90 0 - 9.8-12.7 Violated in 0 structures by 0.00 A. Peak 1230 from c13no.peaks (1.97, 4.33, 57.00 ppm; 3.02 A): 1 out of 6 assignments used, quality = 1.00: * QB ARG 123 + HA ARG 123 OK 100 100 100 100 2.1-2.5 2.5=100 HB2 ARG 103 - HA ARG 123 far 0 78 0 - 4.9-7.0 HB3 PRO 126 - HA ARG 123 far 0 99 0 - 5.1-12.2 HB2 GLU 53 - HA ARG 423 far 0 100 0 - 6.8-10.4 HB VAL 104 - HA ARG 123 far 0 99 0 - 7.3-9.0 HB3 GLN 101 - HA ARG 123 far 0 76 0 - 8.6-11.4 Violated in 0 structures by 0.00 A. Peak 1231 from c13no.peaks (1.82, 4.33, 57.00 ppm; 4.00 A increased from 3.37 A): 1 out of 5 assignments used, quality = 1.00: * HG2 ARG 123 + HA ARG 123 OK 100 100 100 100 2.2-4.0 4.0=100 HB ILE 100 - HA ARG 123 far 15 99 15 - 2.9-6.8 HG2 ARG 103 - HA ARG 123 far 5 97 5 - 3.7-6.6 HB2 LEU 122 - HA ARG 123 far 3 68 5 - 3.7-5.7 HB3 ARG 124 - HA ARG 123 far 0 76 0 - 4.5-6.2 Violated in 0 structures by 0.00 A. Peak 1232 from c13no.peaks (1.75, 4.33, 57.00 ppm; 3.31 A): 1 out of 2 assignments used, quality = 0.87: * HG3 ARG 123 + HA ARG 123 OK 87 100 88 99 2.2-3.6 4033=80, 1.8/4034=54...(12) HG3 ARG 103 - HA ARG 123 far 0 98 0 - 4.8-7.9 Violated in 4 structures by 0.07 A. Peak 1233 from c13no.peaks (3.32, 3.32, 44.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD ARG 123 + QD ARG 123 OK 100 100 - 100 Peak 1235 from c13no.peaks (4.33, 3.32, 44.13 ppm; 4.17 A increased from 3.93 A): 1 out of 3 assignments used, quality = 0.95: * HA ARG 123 + QD ARG 123 OK 95 100 95 100 2.0-4.3 4.2=95, 1232/2.5=84...(11) HA LEU 122 - QD ARG 123 far 0 90 0 - 5.8-7.4 HA ALA 61 - QD ARG 423 far 0 97 0 - 8.5-13.3 Violated in 4 structures by 0.03 A. Peak 1238 from c13no.peaks (1.80, 4.37, 56.29 ppm; 3.29 A): 1 out of 4 assignments used, quality = 1.00: * HB3 ARG 124 + HA ARG 124 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 ARG 123 - HA ARG 124 far 0 76 0 - 3.6-7.2 HB ILE 100 - HA ARG 124 far 0 90 0 - 7.2-11.1 HB3 GLU 53 - HA ARG 424 far 0 99 0 - 8.1-14.0 Violated in 0 structures by 0.00 A. Peak 1240 from c13no.peaks (1.80, 1.80, 31.47 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 124 + HB3 ARG 124 OK 100 100 - 100 Peak 1242 from c13no.peaks (4.37, 1.80, 31.47 ppm; 3.61 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 124 + HB3 ARG 124 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1243 from c13no.peaks (1.68, 1.68, 27.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG ARG 124 + QG ARG 124 OK 100 100 - 100 Peak 1244 from c13no.peaks (4.37, 1.68, 27.31 ppm; 3.90 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 124 + QG ARG 124 OK 100 100 100 100 2.0-3.3 3.4=100 Violated in 0 structures by 0.00 A. Peak 1246 from c13no.peaks (3.22, 3.22, 43.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD ARG 124 + QD ARG 124 OK 100 100 - 100 Peak 1247 from c13no.peaks (4.37, 3.22, 43.48 ppm; 4.32 A): 1 out of 1 assignment used, quality = 0.99: * HA ARG 124 + QD ARG 124 OK 99 100 100 99 3.4-4.1 4.3=99 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 2 assignments used, quality = 1.00: * QD ARG 74 + HA ARG 74 OK 100 100 100 100 2.3-4.1 4.3=100 HD3 PRO 75 + HA ARG 74 OK 89 89 100 100 2.4-2.6 3.8=100 Violated in 0 structures by 0.00 A. Peak 1265 from c13no.peaks (1.59, 4.13, 55.78 ppm; 3.15 A): 1 out of 4 assignments used, quality = 0.88: * QG ARG 74 + HA ARG 74 OK 88 100 100 88 2.2-2.8 3.4=80, 2.1/2653=40 QB ALA 43 - HA ARG 74 far 0 76 0 - 6.2-7.8 QG ARG 66 - HA ARG 74 far 0 100 0 - 8.4-9.9 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 6 assignments used, quality = 1.00: * HB3 ARG 74 + QD ARG 74 OK 100 100 100 100 2.0-3.3 3.2=100 QE MET 83 - QD ARG 74 far 0 73 0 - 5.5-6.4 HG2 ARG 78 - QD ARG 74 far 0 60 0 - 8.2-11.4 HG LEU 84 - QD ARG 74 far 0 81 0 - 8.2-10.2 HG LEU 87 - QD ARG 74 far 0 97 0 - 8.2-9.7 HB3 GLU 41 - QD ARG 74 far 0 100 0 - 8.6-11.7 Violated in 0 structures by 0.00 A. Peak 1270 from c13no.peaks (1.92, 3.19, 44.13 ppm; 3.32 A increased from 3.12 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ARG 74 + QD ARG 74 OK 100 100 100 100 2.0-3.3 3.2=100 QB ARG 46 - QD ARG 74 far 0 100 0 - 9.7-12.8 Violated in 3 structures by 0.00 A. Peak 1273 from c13no.peaks (3.15, 4.32, 55.46 ppm; 4.10 A): 1 out of 3 assignments used, quality = 1.00: * HD3 ARG 108 + HA ARG 108 OK 100 100 100 100 2.0-4.1 3636=91, 1.8/3635=83...(6) HD3 ARG 108 - HA GLN 107 far 0 61 0 - 4.2-7.4 HA CYS 69 - HA ALA 61 far 0 38 0 - 9.9-11.3 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 6 assignments used, quality = 1.00: * HD2 ARG 108 + HA ARG 108 OK 100 100 100 100 2.0-3.7 3635=100, 1.8/1273=88...(6) HB2 PHE 50 + HA ALA 61 OK 34 67 55 93 2.3-5.3 ~1666=57, ~277=56...(4) HD2 ARG 108 - HA GLN 107 far 5 61 8 - 3.6-7.2 HB2 PHE 47 - HA ALA 61 far 0 75 0 - 7.7-9.6 QD ARG 103 - HA GLN 107 far 0 33 0 - 8.1-10.1 QD ARG 46 - HA ALA 61 far 0 60 0 - 10.0-12.0 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 6 assignments used, quality = 1.00: * HB3 ARG 108 + HA ARG 108 OK 100 100 100 100 2.5-3.0 3.0=100 HB3 ARG 108 - HA GLN 107 far 2 61 3 - 4.0-5.6 HG LEU 89 - HA ARG 108 far 0 78 0 - 5.7-8.2 QB GLN 91 - HA ALA 61 far 0 46 0 - 5.8-7.0 HG LEU 89 - HA GLN 107 far 0 41 0 - 9.1-12.4 HB3 LEU 87 - HA ALA 61 far 0 55 0 - 10.0-11.3 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 9 assignments used, quality = 1.00: * HB2 ARG 108 + HA ARG 108 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 ARG 108 - HA GLN 107 far 0 61 0 - 4.0-5.4 HG3 PRO 109 - HA ARG 108 far 0 92 0 - 4.4-4.6 HB2 LEU 62 - HA ALA 61 far 0 69 0 - 5.4-5.6 HG3 PRO 109 - HA GLN 107 far 0 51 0 - 6.3-7.4 QB ARG 48 - HA ALA 61 far 0 57 0 - 7.3-9.8 HG3 ARG 103 - HA GLN 107 far 0 44 0 - 8.0-11.1 HB2 LEU 62 - HA ALA 361 far 0 69 0 - 8.8-9.6 HB2 LEU 86 - HA ARG 108 far 0 100 0 - 9.2-12.2 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 8 assignments used, quality = 1.00: * QG ARG 108 + HA ARG 108 OK 100 100 100 100 2.1-2.9 3.3=100 QG ARG 108 - HA GLN 107 far 5 61 8 - 3.3-5.9 QB ALA 63 - HA ALA 61 far 0 53 0 - 4.2-4.5 HB3 LEU 68 - HA ALA 61 far 0 66 0 - 5.9-7.8 QB ALA 117 - HA ALA 361 far 0 73 0 - 5.9-7.0 QB ALA 117 - HA ARG 108 far 0 99 0 - 8.7-9.9 QB ALA 63 - HA ALA 361 far 0 53 0 - 8.8-9.8 QB ALA 117 - HA GLN 107 far 0 59 0 - 9.1-9.7 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 3 assignments used, quality = 1.00: * HB2 ARG 108 + QG ARG 108 OK 100 100 100 100 2.1-2.4 2.5=100 HG3 PRO 109 - QG ARG 108 far 0 92 0 - 5.3-6.4 HB2 LEU 86 - QG ARG 108 far 0 100 0 - 8.0-11.1 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 - 5.7-8.6 Violated in 0 structures by 0.00 A. Peak 1287 from c13no.peaks (3.04, 3.04, 43.48 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD3 ARG 66 + HD3 ARG 66 OK 100 100 - 100 HD2 ARG 78 + HD2 ARG 78 OK 43 43 - 100 Peak 1288 from c13no.peaks (3.09, 3.09, 43.48 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD2 ARG 66 + HD2 ARG 66 OK 100 100 - 100 HD2 ARG 78 + HD2 ARG 78 OK 39 39 - 100 Peak 1289 from c13no.peaks (3.80, 3.04, 43.48 ppm; 5.50 A increased from 5.19 A): 1 out of 9 assignments used, quality = 1.00: * HA ARG 66 + HD3 ARG 66 OK 100 100 100 100 4.9-5.5 5.5=100 HD3 PRO 112 - HD3 ARG 366 lone 0 99 35 1 4.4-7.9 HA GLU 113 - HD3 ARG 366 lone 0 100 33 1 4.4-7.7 HA LEU 62 - HD3 ARG 66 far 0 85 0 - 7.0-8.8 HA LYS 80 - HD2 ARG 78 far 0 66 0 - 7.3-7.9 HA LYS 80 - HD3 ARG 66 far 0 97 0 - 8.3-10.8 HA LEU 62 - HD3 ARG 366 far 0 85 0 - 8.9-12.4 HD3 PRO 112 - HD3 ARG 66 far 0 99 0 - 9.5-11.3 HA2 GLY 110 - HD3 ARG 366 far 0 85 0 - 9.6-11.4 Violated in 4 structures by 0.00 A. Peak 1290 from c13no.peaks (3.80, 3.09, 43.48 ppm; 5.27 A): 1 out of 9 assignments used, quality = 1.00: * HA ARG 66 + HD2 ARG 66 OK 100 100 100 100 4.1-4.8 184=100, 3.0/2441=74...(7) HD3 PRO 112 - HD2 ARG 366 far 2 99 3 - 5.4-8.3 HA GLU 113 - HD2 ARG 366 far 0 100 0 - 6.0-8.5 HA LEU 62 - HD2 ARG 66 far 0 85 0 - 6.7-8.0 HA LYS 80 - HD2 ARG 66 far 0 97 0 - 7.3-9.6 HA LYS 80 - HD2 ARG 78 far 0 63 0 - 7.3-7.9 HD3 PRO 112 - HD2 ARG 66 far 0 99 0 - 7.7-10.1 HA LEU 62 - HD2 ARG 366 far 0 85 0 - 8.6-12.1 HA ARG 66 - HD2 ARG 366 far 0 100 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 1292 from c13no.peaks (3.04, 3.80, 60.81 ppm; 5.50 A increased from 5.03 A): 1 out of 7 assignments used, quality = 1.00: * HD3 ARG 66 + HA ARG 66 OK 100 100 100 100 4.9-5.5 5.5=100 HD3 ARG 66 - HA GLU 413 poor 19 58 33 - 4.4-7.7 HB3 PHE 92 - HA GLU 113 far 0 50 0 - 7.0-8.2 HB3 PHE 92 - HA ARG 66 far 0 95 0 - 7.4-10.5 HB3 PHE 47 - HA ARG 66 far 0 100 0 - 7.4-9.9 HB3 PHE 92 - HA GLU 413 far 0 50 0 - 9.7-12.4 HB3 PHE 47 - HA GLU 413 far 0 57 0 - 9.9-13.8 Violated in 4 structures by 0.00 A. Peak 1294 from c13no.peaks (1.59, 1.59, 30.54 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG ARG 66 + QG ARG 66 OK 100 100 - 100 Peak 1300 from c13no.peaks (2.32, 2.32, 35.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 41 + HG2 GLU 41 OK 100 100 - 100 Peak 1306 from c13no.peaks (2.19, 2.19, 35.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 41 + HG3 GLU 41 OK 100 100 - 100 Peak 1308 from c13no.peaks (2.19, 4.47, 58.24 ppm; 4.29 A): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 41 + HA GLU 41 OK 100 100 100 100 3.6-4.2 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; 4.04 A increased from 3.59 A): 1 out of 4 assignments used, quality = 1.00: * HG3 GLN 59 + HA GLN 59 OK 100 100 100 100 3.1-3.9 3.8=100 HG3 GLN 59 - HA GLN 359 far 0 100 0 - 4.3-4.9 HG2 GLU 113 - HA GLN 359 far 0 90 0 - 9.2-11.5 QB GLU 90 - HA GLN 59 far 0 78 0 - 9.3-10.6 Violated in 0 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 10 assignments used, quality = 1.00: * HB3 GLU 60 + HA GLU 60 OK 100 100 100 100 2.3-2.8 3.0=100 QB ARG 70 + HA GLU 67 OK 42 57 98 77 2.1-2.8 3.2/2593=27, 3.2/196=24...(7) HB2 GLU 113 - HA GLU 367 far 0 84 0 - 5.2-9.8 QG PRO 75 - HA GLU 67 far 0 74 0 - 5.3-6.1 HB2 GLU 113 - HA GLU 360 far 0 96 0 - 6.0-9.7 HB3 GLU 60 - HA GLU 360 far 0 100 0 - 8.2-9.1 HG LEU 93 - HA GLU 360 far 0 99 0 - 8.8-10.1 HB2 GLU 81 - HA GLU 67 far 0 87 0 - 9.1-12.0 HB2 PRO 109 - HA GLU 360 far 0 93 0 - 9.3-11.1 QB GLU 76 - HA GLU 67 far 0 81 0 - 10.0-11.1 Violated in 0 structures by 0.00 A. Peak 1324 from c13no.peaks (2.35, 4.22, 59.32 ppm; 3.73 A increased from 3.32 A): 2 out of 5 assignments used, quality = 0.99: * HG3 GLU 60 + HA GLU 60 OK 97 100 98 100 2.6-3.7 2226=98, 1.8/2227=77...(12) HG2 GLU 67 + HA GLU 67 OK 69 70 100 99 3.6-3.8 4.1=77, 1.8/1364=63...(7) HB2 LEU 87 - HA GLU 67 far 0 54 0 - 7.6-8.6 HG2 GLN 101 - HA GLU 360 far 0 83 0 - 9.2-11.2 HG3 GLU 60 - HA GLU 360 far 0 100 0 - 10.0-11.1 Violated in 0 structures by 0.00 A. Peak 1328 from c13no.peaks (2.41, 2.41, 36.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 60 + HG2 GLU 60 OK 100 100 - 100 Peak 1329 from c13no.peaks (2.35, 2.35, 36.69 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 60 + HG3 GLU 60 OK 100 100 - 100 QG GLU 99 + QG GLU 99 OK 77 77 - 100 Peak 1332 from c13no.peaks (2.73, 2.73, 34.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 64 + HG2 GLN 64 OK 100 100 - 100 Peak 1333 from c13no.peaks (2.48, 2.48, 34.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLN 64 + HG3 GLN 64 OK 100 100 - 100 Peak 1336 from c13no.peaks (4.12, 2.48, 34.43 ppm; 3.39 A): 1 out of 5 assignments used, quality = 0.95: * HA GLN 64 + HG3 GLN 64 OK 95 100 95 100 2.8-3.3 1339=88, 1340/2335=67...(8) HA ALA 63 - HG3 GLN 64 far 0 85 0 - 4.8-5.2 HA PHE 50 - HG3 GLN 64 far 0 81 0 - 5.7-9.9 HD2 PRO 112 - HG3 GLN 364 far 0 95 0 - 6.9-8.8 HA TYR 52 - HG3 GLN 64 far 0 85 0 - 9.2-11.4 Violated in 2 structures by 0.03 A. Peak 1337 from c13no.peaks (4.12, 2.73, 34.43 ppm; 3.85 A increased from 3.62 A): 1 out of 6 assignments used, quality = 1.00: * HA GLN 64 + HG2 GLN 64 OK 100 100 100 100 3.6-3.9 3.6=100 HA PHE 50 - HG2 GLN 64 far 0 81 0 - 4.5-8.4 HA ALA 63 - HG2 GLN 64 far 0 85 0 - 5.4-5.9 HA TYR 52 - HG2 GLN 64 far 0 85 0 - 8.0-10.5 HD2 PRO 112 - HG2 GLN 364 far 0 95 0 - 8.5-10.2 HD2 PRO 58 - HG2 GLN 364 far 0 60 0 - 9.4-13.8 Violated in 2 structures by 0.00 A. Peak 1338 from c13no.peaks (2.28, 2.28, 29.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 GLN 64 + HB2 GLN 64 OK 100 100 - 100 Peak 1339 from c13no.peaks (2.48, 4.12, 59.24 ppm; 3.35 A): 1 out of 7 assignments used, quality = 0.95: * HG3 GLN 64 + HA GLN 64 OK 95 100 95 100 2.8-3.3 1336=97, 2335/1340=65...(8) HG2 GLU 113 - HA GLN 364 poor 13 89 60 24 2.2-4.4 3841/4.9=18, 908/3.0=5 HG2 GLN 59 - HA TYR 352 far 0 51 0 - 5.9-9.5 HB3 CYS 69 - HA GLN 64 far 0 68 0 - 7.7-9.0 HG2 GLN 59 - HA GLN 364 far 0 83 0 - 8.2-11.6 HG2 GLN 59 - HA TYR 52 far 0 51 0 - 9.1-10.2 HG3 GLN 64 - HA TYR 52 far 0 71 0 - 9.2-11.4 Violated in 3 structures by 0.03 A. Peak 1340 from c13no.peaks (2.14, 4.12, 59.24 ppm; 2.85 A): 1 out of 9 assignments used, quality = 0.98: * HB3 GLN 64 + HA GLN 64 OK 98 100 100 98 2.2-2.3 3.0=85, 2335/1336=40...(11) QB GLU 67 - HA GLN 64 far 11 85 13 - 2.5-4.3 QG GLU 53 - HA TYR 52 far 0 63 0 - 3.1-3.6 HB2 GLU 60 - HA TYR 52 far 0 59 0 - 4.1-6.2 HB2 LEU 68 - HA GLN 64 far 0 78 0 - 4.8-7.5 QB GLU 114 - HA GLN 364 far 0 65 0 - 6.5-8.3 HB2 GLU 60 - HA GLN 64 far 0 92 0 - 7.9-9.8 QB GLN 71 - HA GLN 64 far 0 100 0 - 8.3-10.0 QB GLU 85 - HA GLN 364 far 0 87 0 - 8.8-11.8 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 5 assignments used, quality = 1.00: * HB2 GLN 64 + HG2 GLN 64 OK 100 100 100 100 2.2-2.4 3.0=100 HG3 GLU 67 - HG2 GLN 64 far 0 60 0 - 7.0-8.0 HG3 GLU 114 - HG2 GLN 364 far 0 95 0 - 7.2-9.9 HB VAL 119 - HG2 GLN 364 far 0 95 0 - 7.5-13.4 HG2 PRO 58 - HG2 GLN 364 far 0 78 0 - 8.0-11.2 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 8 assignments used, quality = 1.00: * HB3 GLN 64 + HG2 GLN 64 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 GLU 60 - HG2 GLN 64 far 0 92 0 - 4.2-6.4 HB2 LEU 68 - HG2 GLN 64 far 0 78 0 - 5.0-7.9 QB GLU 67 - HG2 GLN 64 far 0 85 0 - 6.1-7.6 QB GLU 114 - HG2 GLN 364 far 0 65 0 - 7.9-8.8 HB2 LEU 118 - HG2 GLN 364 far 0 83 0 - 9.5-12.6 QG GLU 53 - HG2 GLN 64 far 0 96 0 - 9.8-11.9 QB GLN 71 - HG2 GLN 64 far 0 100 0 - 10.0-11.4 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 3 assignments used, quality = 0.93: * HG3 GLN 71 + HA GLN 71 OK 86 100 90 96 2.3-3.8 1.8/1355=57, 1354=54...(7) QG GLN 82 + HA GLN 82 OK 47 59 100 80 2.3-2.9 3.4=80, ~1354=4 HG2 GLU 113 - HA GLN 82 far 0 48 0 - 9.9-13.3 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): 2 out of 6 assignments used, quality = 0.95: * HA GLN 71 + HG3 GLN 71 OK 88 100 90 97 2.3-3.8 1348=65, 1355/1.8=61...(7) HA GLN 82 + QG GLN 82 OK 60 67 100 89 2.3-2.9 3.4=88, ~305=7, ~1348=4 HB3 SER 79 - QG GLN 82 poor 17 86 20 - 2.0-4.5 HD2 PRO 75 - HG3 GLN 71 far 0 81 0 - 5.7-7.7 HB3 SER 111 - QG GLN 82 far 0 91 0 - 8.3-11.8 HB3 SER 79 - QG GLN 382 far 0 86 0 - 9.4-15.5 Violated in 0 structures by 0.00 A. Peak 1355 from c13no.peaks (3.98, 2.71, 34.75 ppm; 3.58 A): 1 out of 3 assignments used, quality = 0.92: * HA GLN 71 + HG2 GLN 71 OK 92 100 93 100 2.9-3.7 221=99, 2.9/271=58...(8) HD2 PRO 75 - HG2 GLN 71 far 0 81 0 - 5.9-7.1 HA ARG 46 - HG2 GLN 71 far 0 100 0 - 9.5-12.7 Violated in 4 structures by 0.02 A. Peak 1358 from c13no.peaks (2.37, 2.37, 35.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 67 + HG2 GLU 67 OK 100 100 - 100 Peak 1359 from c13no.peaks (2.25, 2.25, 35.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 67 + HG3 GLU 67 OK 100 100 - 100 Peak 1360 from c13no.peaks (2.25, 2.37, 35.40 ppm; 2.44 A): 1 out of 4 assignments used, quality = 1.00: * HG3 GLU 67 + HG2 GLU 67 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLN 64 - HG2 GLU 67 far 0 60 0 - 3.2-4.6 HG3 GLU 113 - HG2 GLU 367 far 0 57 0 - 4.4-8.3 HG3 GLU 114 - HG2 GLU 367 far 0 90 0 - 5.6-9.2 Violated in 0 structures by 0.00 A. Peak 1361 from c13no.peaks (2.12, 2.37, 35.40 ppm; 2.79 A): 1 out of 6 assignments used, quality = 1.00: * QB GLU 67 + HG2 GLU 67 OK 100 100 100 100 2.3-2.4 2.5=100 HB3 GLN 64 - HG2 GLU 67 far 0 85 0 - 3.0-4.3 QB GLN 71 - HG2 GLU 67 far 0 85 0 - 5.5-6.8 QB GLU 114 - HG2 GLU 367 far 0 99 0 - 7.1-10.6 HB2 PRO 112 - HG2 GLU 367 far 0 73 0 - 7.6-11.1 QB GLN 59 - HG2 GLU 367 far 0 96 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 1363 from c13no.peaks (4.21, 2.37, 35.40 ppm; 3.99 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 67 + HG2 GLU 67 OK 100 100 100 100 3.6-3.8 4.1=94, 191/1.8=76...(7) HA ALA 117 - HG2 GLU 367 far 0 60 0 - 7.8-12.7 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 2 assignments used, quality = 1.00: * HA GLU 67 + HG3 GLU 67 OK 100 100 100 100 3.1-3.7 4.1=98, 1363/1.8=77...(8) HA ALA 117 - HG3 GLU 367 far 0 60 0 - 8.6-13.5 Violated in 0 structures by 0.00 A. Peak 1366 from c13no.peaks (2.12, 2.12, 29.25 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * QB GLU 67 + QB GLU 67 OK 100 100 - 100 HB2 GLU 60 + HB2 GLU 60 OK 97 97 - 100 HB3 GLN 64 + HB3 GLN 64 OK 51 51 - 100 Peak 1369 from c13no.peaks (4.21, 2.12, 29.25 ppm; 2.96 A): 2 out of 14 assignments used, quality = 1.00: * HA GLU 67 + QB GLU 67 OK 100 100 100 100 2.1-2.2 2.5=100 HA GLU 60 + HB2 GLU 60 OK 92 93 100 100 2.9-3.0 3.0=96, 3.0/2250=41...(12) HA2 GLY 57 - HB2 GLU 60 far 0 97 0 - 4.1-5.9 HA ALA 117 - HB3 GLN 364 far 0 34 0 - 4.6-9.1 HA ALA 117 - HB2 GLU 360 far 0 56 0 - 5.1-7.1 HA GLU 67 - HB3 GLN 64 far 0 68 0 - 6.6-7.3 HA2 GLY 57 - HB2 GLU 360 far 0 97 0 - 6.6-8.6 HA GLU 60 - HB3 GLN 64 far 0 62 0 - 7.2-8.1 HA ALA 117 - QB GLU 367 far 0 60 0 - 8.1-13.1 HA GLU 60 - HB2 GLU 360 far 0 93 0 - 8.2-10.1 HA GLU 53 - HB2 GLU 60 far 0 76 0 - 8.3-10.2 HA LEU 118 - HB2 GLU 360 far 0 78 0 - 8.9-10.7 HA LEU 118 - HB3 GLN 364 far 0 49 0 - 9.1-12.6 HA GLU 60 - QB GLU 67 far 0 97 0 - 9.5-11.7 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 2.9-3.9 3.6=100 HG3 GLU 81 - HA GLU 381 far 0 100 0 - 5.8-9.3 HB2 MET 83 - HA GLU 81 far 0 100 0 - 6.3-7.3 HG3 GLU 113 - HA GLU 381 far 0 100 0 - 8.7-12.4 HG3 GLU 113 - HA GLU 81 far 0 100 0 - 9.5-12.4 Violated in 1 structures by 0.00 A. Peak 1376 from c13no.peaks (2.42, 2.42, 37.34 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 GLU 81 + HG2 GLU 81 OK 100 100 - 100 HG2 GLU 85 + HG2 GLU 85 OK 36 36 - 100 Peak 1377 from c13no.peaks (2.22, 2.22, 37.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 81 + HG3 GLU 81 OK 100 100 - 100 Peak 1384 from c13no.peaks (2.44, 2.44, 34.75 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG GLN 82 + QG GLN 82 OK 100 100 - 100 HG3 GLN 71 + HG3 GLN 71 OK 100 100 - 100 Peak 1386 from c13no.peaks (3.12, 3.95, 58.89 ppm; 4.13 A): 1 out of 3 assignments used, quality = 0.43: HB2 PHE 92 + HA LEU 89 OK 43 56 100 77 2.0-3.0 4.1/2935=37, 2.5/3192=33...(4) HA CYS 69 - HA GLN 71 far 0 56 0 - 6.2-6.5 HD3 ARG 108 - HA LEU 89 far 0 62 0 - 8.7-13.4 Violated in 0 structures by 0.00 A. Peak 1387 from c13no.peaks (2.39, 2.39, 37.34 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 GLU 85 + HG2 GLU 85 OK 100 100 - 100 HG2 GLU 81 + HG2 GLU 81 OK 36 36 - 100 Peak 1388 from c13no.peaks (2.26, 2.26, 37.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 85 + HG3 GLU 85 OK 100 100 - 100 Peak 1389 from c13no.peaks (4.07, 2.26, 37.34 ppm; 3.65 A): 1 out of 5 assignments used, quality = 1.00: * HA GLU 85 + HG3 GLU 85 OK 100 100 100 100 2.6-3.6 325=98, 326/1.8=83, 3.0/3037=40 HA ALA 63 - HG3 GLU 385 far 0 63 0 - 6.0-10.1 HA ALA 63 - HG3 GLU 85 far 0 63 0 - 8.5-10.4 HA GLU 85 - HG3 GLU 385 far 0 100 0 - 8.7-11.2 HA GLU 114 - HG3 GLU 85 far 0 93 0 - 10.0-14.0 Violated in 0 structures by 0.00 A. Peak 1390 from c13no.peaks (4.07, 2.39, 37.34 ppm; 3.55 A): 1 out of 6 assignments used, quality = 1.00: * HA GLU 85 + HG2 GLU 85 OK 100 100 100 100 2.0-2.6 326=100, 1389/1.8=70...(4) HA ALA 63 - HG2 GLU 385 far 0 63 0 - 5.1-8.8 HA ALA 63 - HG2 GLU 85 far 0 63 0 - 7.1-9.0 HA GLU 85 - HG2 GLU 81 far 0 65 0 - 7.6-8.7 HA GLU 85 - HG2 GLU 385 far 0 100 0 - 8.3-10.2 HA GLU 85 - HG2 GLU 381 far 0 65 0 - 9.2-13.3 Violated in 0 structures by 0.00 A. Peak 1399 from c13no.peaks (2.14, 2.14, 37.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG GLU 90 + QG GLU 90 OK 100 100 - 100 Peak 1402 from c13no.peaks (1.84, 1.84, 34.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 91 + HG2 GLN 91 OK 100 100 - 100 Peak 1403 from c13no.peaks (1.28, 1.28, 34.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLN 91 + HG3 GLN 91 OK 100 100 - 100 Peak 1404 from c13no.peaks (3.21, 1.84, 34.10 ppm; 5.50 A): 0 out of 1 assignment used, quality = 0.00: HD2 ARG 44 - HG2 GLN 91 far 0 65 0 - 8.0-10.8 Violated in 20 structures by 4.20 A. Peak 1405 from c13no.peaks (3.97, 1.84, 34.10 ppm; 4.93 A): 2 out of 5 assignments used, quality = 1.00: * HA GLN 91 + HG2 GLN 91 OK 100 100 100 100 2.7-3.9 3.6=100 HA PHE 92 + HG2 GLN 91 OK 25 76 43 79 3.0-5.6 3230/8284=55...(3) HA GLN 59 - HG2 GLN 91 far 2 93 3 - 5.0-8.7 HA ARG 46 - HG2 GLN 91 far 0 97 0 - 6.8-9.3 HA PRO 112 - HG2 GLN 91 far 0 97 0 - 7.4-10.2 Violated in 0 structures by 0.00 A. Peak 1406 from c13no.peaks (2.96, 1.28, 34.10 ppm; 5.50 A): 0 out of 1 assignment used, quality = 0.00: HB2 HIS 51 - HG3 GLN 91 far 0 100 0 - 8.7-11.5 Violated in 20 structures by 4.38 A. Peak 1407 from c13no.peaks (3.97, 1.28, 34.10 ppm; 4.93 A): 1 out of 5 assignments used, quality = 1.00: * HA GLN 91 + HG3 GLN 91 OK 100 100 100 100 2.4-3.8 3.6=100 HA PHE 92 - HG3 GLN 91 poor 19 76 25 - 2.9-6.2 HA GLN 59 - HG3 GLN 91 far 0 93 0 - 5.3-9.9 HA ARG 46 - HG3 GLN 91 far 0 97 0 - 7.1-9.3 HA PRO 112 - HG3 GLN 91 far 0 97 0 - 7.6-10.6 Violated in 0 structures by 0.00 A. Peak 1408 from c13no.peaks (2.89, 3.97, 57.62 ppm; 5.50 A): 0 out of 2 assignments used, quality = 0.00: HB3 CYS 49 - HA GLN 91 far 0 99 0 - 7.6-11.2 HB3 HIS 51 - HA GLN 91 far 0 90 0 - 9.0-12.1 Violated in 20 structures by 2.81 A. Peak 1409 from c13no.peaks (2.34, 2.34, 36.69 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG GLU 99 + QG GLU 99 OK 100 100 - 100 HG3 GLU 60 + HG3 GLU 60 OK 77 77 - 100 Peak 1411 from c13no.peaks (4.15, 2.34, 36.69 ppm; 3.34 A): 1 out of 5 assignments used, quality = 0.99: * HA GLU 99 + QG GLU 99 OK 99 100 100 99 2.6-3.3 3.4=98, 3.6/243=38...(4) HA PRO 98 - QG GLU 99 far 0 97 0 - 4.7-6.5 HA PHE 50 - HG3 GLU 60 far 0 85 0 - 6.1-9.4 HA ALA 102 - QG GLU 99 far 0 85 0 - 7.3-8.1 HD2 PRO 112 - HG3 GLU 360 far 0 73 0 - 8.9-12.4 Violated in 0 structures by 0.00 A. Peak 1414 from c13no.peaks (2.83, 3.56, 60.67 ppm; 5.50 A): 0 out of 2 assignments used, quality = 0.00: HB2 ASP 120 - HA GLN 101 far 0 78 0 - 9.1-10.4 QD ARG 48 - HA GLN 101 far 0 92 0 - 9.4-14.1 Violated in 20 structures by 3.86 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 13 assignments used, quality = 1.00: * HA GLN 105 + QG GLN 105 OK 100 100 100 100 2.5-2.7 460=100, 3.0/1215=53...(11) QA GLY 106 - QG GLN 105 far 0 78 0 - 5.1-5.3 HA GLN 105 - HG2 GLN 101 far 0 68 0 - 5.4-6.1 QA GLY 127 - QG GLN 105 far 0 99 0 - 6.8-16.9 HA GLN 91 - HG2 GLN 101 far 0 67 0 - 6.8-7.9 HA PHE 92 - HG2 GLN 101 far 0 51 0 - 7.3-7.8 HA GLN 91 - QG GLN 105 far 0 100 0 - 7.6-9.0 HA GLN 59 - HG2 GLN 101 far 0 53 0 - 8.2-9.5 QA GLY 106 - HG2 GLN 101 far 0 46 0 - 8.7-9.1 HA PHE 92 - QG GLN 105 far 0 85 0 - 9.0-10.2 HA PRO 112 - HG2 GLN 101 far 0 66 0 - 9.3-10.4 HA PRO 112 - QG GLN 105 far 0 99 0 - 9.8-11.5 QA GLY 127 - HG2 GLN 101 far 0 66 0 - 9.9-18.1 Violated in 0 structures by 0.00 A. Peak 1422 from c13no.peaks (2.44, 2.44, 34.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG GLN 107 + QG GLN 107 OK 100 100 - 100 Peak 1424 from c13no.peaks (4.33, 2.44, 34.43 ppm; 3.48 A): 1 out of 5 assignments used, quality = 1.00: * HA GLN 107 + QG GLN 107 OK 100 100 100 100 2.1-3.1 3.4=100 HA ARG 108 - QG GLN 107 far 0 96 0 - 3.9-5.7 HA LEU 122 - QG GLN 107 far 0 89 0 - 7.0-8.6 HA ARG 123 - QG GLN 107 far 0 100 0 - 9.6-12.2 HB2 SER 111 - QG GLN 107 far 0 87 0 - 9.9-12.3 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 7 assignments used, quality = 1.00: * HA GLU 113 + HG2 GLU 113 OK 100 100 100 100 3.0-3.5 492=99, 1431/1.8=82...(14) HA ARG 66 - HG2 GLU 413 far 0 100 0 - 4.3-9.3 HD3 PRO 112 - HG2 GLU 113 far 0 99 0 - 4.4-6.7 HA LEU 62 - HG2 GLU 413 far 0 89 0 - 6.9-8.6 HA2 GLY 110 - HG2 GLU 113 far 0 81 0 - 6.9-10.7 HA LEU 62 - HG2 GLU 113 far 0 89 0 - 9.5-11.2 HA LYS 80 - HG2 GLU 413 far 0 99 0 - 10.0-15.3 Violated in 0 structures by 0.00 A. Peak 1431 from c13no.peaks (3.80, 2.22, 37.66 ppm; 3.37 A): 1 out of 6 assignments used, quality = 0.90: * HA GLU 113 + HG3 GLU 113 OK 90 100 90 100 2.7-3.2 491=98, 1429/1.8=62...(13) HD3 PRO 112 - HG3 GLU 113 far 0 99 0 - 4.3-5.6 HA ARG 66 - HG3 GLU 413 far 0 100 0 - 5.3-9.4 HA LEU 62 - HG3 GLU 413 far 0 89 0 - 6.9-8.3 HA2 GLY 110 - HG3 GLU 113 far 0 81 0 - 7.7-9.7 HA LEU 62 - HG3 GLU 113 far 0 89 0 - 9.1-9.8 Violated in 0 structures by 0.00 A. Peak 1435 from c13no.peaks (1.92, 1.92, 29.02 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 GLU 113 + HB3 GLU 113 OK 100 100 - 100 HB2 ARG 74 + HB2 ARG 74 OK 75 75 - 100 HB3 GLU 81 + HB3 GLU 81 OK 32 32 - 100 Peak 1437 from c13no.peaks (3.80, 1.92, 29.02 ppm; 3.25 A): 1 out of 12 assignments used, quality = 1.00: * HA GLU 113 + HB3 GLU 113 OK 100 100 100 100 2.2-2.4 3.0=100 HA ARG 66 - HB3 GLU 413 far 0 100 0 - 6.0-9.1 HA LYS 80 - HB3 GLU 81 far 0 45 0 - 6.5-6.6 HD3 PRO 112 - HB3 GLU 113 far 0 99 0 - 6.7-7.3 HA LEU 62 - HB3 GLU 413 far 0 89 0 - 6.8-8.6 HA ARG 66 - HB3 GLU 81 far 0 47 0 - 7.7-10.1 HA LYS 80 - HB3 GLU 381 far 0 45 0 - 8.2-11.8 HD3 PRO 112 - HB3 GLU 81 far 0 45 0 - 8.3-10.2 HA ARG 66 - HB3 GLU 381 far 0 47 0 - 8.6-12.2 HA LYS 80 - HB2 ARG 74 far 0 72 0 - 8.7-9.3 HA2 GLY 110 - HB3 GLU 113 far 0 81 0 - 9.0-10.2 HD3 PRO 112 - HB3 GLU 381 far 0 45 0 - 9.8-13.5 Violated in 0 structures by 0.00 A. Peak 1441 from c13no.peaks (2.39, 2.39, 37.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 114 + HG2 GLU 114 OK 100 100 - 100 Peak 1442 from c13no.peaks (2.27, 2.27, 37.01 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 114 + HG3 GLU 114 OK 100 100 - 100 QG GLU 54 + QG GLU 54 OK 98 98 - 100 Peak 1444 from c13no.peaks (4.09, 2.39, 37.01 ppm; 3.88 A increased from 3.44 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 114 + HG2 GLU 114 OK 100 100 100 100 3.5-3.8 504=100, 502/1.8=90...(7) HA ALA 63 - HG2 GLU 414 far 0 93 0 - 8.1-10.1 HA GLU 85 - HG2 GLU 114 far 0 93 0 - 9.9-12.5 Violated in 0 structures by 0.00 A. Peak 1446 from c13no.peaks (4.09, 2.27, 37.01 ppm; 3.48 A): 1 out of 9 assignments used, quality = 1.00: * HA GLU 114 + HG3 GLU 114 OK 100 100 100 100 2.4-2.9 502=100, 504/1.8=65...(8) HA LEU 96 - QG GLU 354 far 0 79 0 - 5.6-8.1 HD2 PRO 58 - QG GLU 354 far 0 99 0 - 5.7-9.9 HD2 PRO 58 - QG GLU 54 far 0 99 0 - 6.6-8.7 HA TYR 52 - QG GLU 54 far 0 92 0 - 7.8-8.6 HA ALA 63 - HG3 GLU 414 far 0 93 0 - 7.9-10.1 HA LEU 96 - QG GLU 54 far 0 79 0 - 8.3-9.9 HA TYR 52 - QG GLU 354 far 0 92 0 - 8.6-10.3 HA LEU 68 - HG3 GLU 414 far 0 83 0 - 9.0-12.5 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 3 assignments used, quality = 1.00: * QG GLU 125 + HA GLU 125 OK 100 100 100 100 2.0-3.3 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 - 9.5-17.8 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 5 assignments used, quality = 1.00: * HB3 GLU 125 + HA GLU 125 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 ARG 103 - HA GLU 125 far 0 85 0 - 6.4-11.3 HG LEU 122 - HA GLU 125 far 0 100 0 - 7.0-11.1 QB ARG 46 - HA GLU 425 far 0 97 0 - 9.9-23.2 HB3 GLN 101 - HA GLU 125 far 0 92 0 - 10.0-17.9 Violated in 0 structures by 0.00 A. Peak 1453 from c13no.peaks (2.06, 4.59, 55.13 ppm; 5.10 A): 2 out of 3 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 3.9-4.1 2.2/4082=100, 2.2/4083=100 QB GLU 99 - HA GLU 125 far 0 95 0 - 5.5-14.1 Violated in 0 structures by 0.00 A. Peak 1454 from c13no.peaks (1.94, 1.94, 29.90 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 125 + HB3 GLU 125 OK 100 100 - 100 HB3 GLN 101 + HB3 GLN 101 OK 61 61 - 100 Peak 1457 from c13no.peaks (4.59, 2.06, 29.90 ppm; 3.74 A): 1 out of 4 assignments used, quality = 1.00: * HA GLU 125 + HB2 GLU 125 OK 100 100 100 100 2.2-3.0 3.0=100 HA ASP 120 - HB2 GLU 125 far 0 68 0 - 6.4-12.0 HA PRO 58 - HB2 GLN 101 far 0 62 0 - 7.1-7.8 HA ASP 120 - HB2 GLN 101 far 0 51 0 - 9.1-10.2 Violated in 0 structures by 0.00 A. Peak 1459 from c13no.peaks (3.28, 4.59, 55.13 ppm; 4.97 A): 0 out of 0 assignments used, quality = 0.00: Peak 1460 from c13no.peaks (2.30, 2.30, 36.37 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG GLU 125 + QG GLU 125 OK 100 100 - 100 HG3 GLU 76 + HG3 GLU 76 OK 62 62 - 100 Peak 1462 from c13no.peaks (4.59, 2.30, 36.37 ppm; 4.26 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 125 + QG GLU 125 OK 100 100 100 100 2.0-3.3 3.3=100 HA ASP 120 - QG GLU 125 far 0 68 0 - 6.2-11.3 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 4 assignments used, quality = 1.00: * HA GLU 53 + HB3 GLU 53 OK 100 100 100 100 2.2-2.3 3.0=100 HA THR 56 - HB3 GLU 53 far 0 83 0 - 6.3-7.7 HA2 GLY 57 - HB3 GLU 53 far 0 71 0 - 8.3-8.8 HA2 GLY 57 - HB3 GLU 353 far 0 71 0 - 8.7-11.9 Violated in 0 structures by 0.00 A. Peak 1472 from c13no.peaks (4.23, 1.97, 30.22 ppm; 3.23 A): 2 out of 5 assignments used, quality = 1.00: * HA GLU 53 + HB2 GLU 53 OK 100 100 100 100 2.6-3.0 3.0=100 HA GLU 67 + QB ARG 70 OK 47 64 98 76 2.1-2.8 2593/3.2=26, 2596/2.5=22...(7) HA THR 56 - HB2 GLU 53 far 0 83 0 - 4.6-7.2 HA2 GLY 57 - HB2 GLU 53 far 0 71 0 - 6.9-8.2 HA2 GLY 57 - HB2 GLU 353 far 0 71 0 - 8.3-11.5 Violated in 0 structures by 0.00 A. Peak 1473 from c13no.peaks (1.79, 4.23, 55.13 ppm; 3.66 A): 1 out of 5 assignments used, quality = 1.00: * HB3 GLU 53 + HA GLU 53 OK 100 100 100 100 2.2-2.3 3.0=100 HB ILE 100 - HA GLU 53 far 0 73 0 - 9.1-11.5 HB3 ARG 124 - HA GLU 353 far 0 99 0 - 9.1-15.6 HB ILE 100 - HA ALA 117 far 0 70 0 - 9.4-10.8 HB3 ARG 124 - HA ALA 117 far 0 96 0 - 9.8-13.4 Violated in 0 structures by 0.00 A. Peak 1475 from c13no.peaks (3.93, 4.93, 52.55 ppm; 2.59 A): 1 out of 1 assignment used, quality = 0.98: QD PRO 38 + HA ASP 37 OK 98 100 100 98 2.1-2.2 1521=95, 1497/3.0=24...(7) Violated in 0 structures by 0.00 A. Peak 1476 from c13no.peaks (3.92, 2.64, 41.87 ppm; 4.00 A): 1 out of 1 assignment used, quality = 0.98: QD PRO 38 + HB3 ASP 37 OK 98 98 100 100 1.9-3.6 1530=83, 1521/3.0=82...(7) Violated in 0 structures by 0.00 A. Peak 1477 from c13no.peaks (4.93, 2.64, 41.87 ppm; 3.35 A): 1 out of 1 assignment used, quality = 1.00: HA ASP 37 + HB3 ASP 37 OK 100 100 100 100 2.3-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1478 from c13no.peaks (2.63, 2.79, 41.87 ppm; 2.40 A): 1 out of 1 assignment used, quality = 0.98: HB3 ASP 37 + HB2 ASP 37 OK 98 98 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1479 from c13no.peaks (2.79, 2.64, 41.87 ppm; 2.40 A): 1 out of 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 - 9.4-13.1 Violated in 0 structures by 0.00 A. Peak 1482 from c13no.peaks (4.93, 2.79, 41.87 ppm; 3.49 A): 1 out of 1 assignment used, quality = 1.00: HA ASP 37 + HB2 ASP 37 OK 100 100 100 100 2.6-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1483 from c13no.peaks (2.07, 2.64, 41.87 ppm; 5.40 A increased from 4.80 A): 1 out of 2 assignments used, quality = 0.65: QG PRO 38 + HB3 ASP 37 OK 65 65 100 100 3.8-5.3 2.0/1476=99, 1498/1.8=97...(8) HB3 PRO 38 - HB3 ASP 37 far 0 99 0 - 5.7-7.0 Violated in 0 structures by 0.00 A. Peak 1484 from c13no.peaks (2.30, 2.64, 41.87 ppm; 4.47 A): 0 out of 2 assignments used, quality = 0.00: HG3 GLU 76 - HB3 ASP 37 far 0 85 0 - 7.6-15.4 HG2 GLU 41 - HB3 ASP 37 far 0 95 0 - 8.5-10.3 Violated in 20 structures by 4.62 A. Peak 1485 from c13no.peaks (4.23, 2.72, 41.55 ppm; 3.58 A): 1 out of 6 assignments used, quality = 0.32: HA ALA 117 + HB3 ASP 120 OK 32 97 35 94 2.8-4.6 3900/1.8=71...(5) HA THR 56 - HB3 ASP 420 lone 0 78 48 1 1.9-4.6 HA GLU 60 - HB3 ASP 420 far 0 99 0 - 5.2-8.2 HA2 GLY 57 - HB3 ASP 420 far 0 76 0 - 5.8-9.1 HA GLU 53 - HB3 ASP 420 far 0 100 0 - 8.1-11.3 HA2 GLY 57 - HB3 ASP 120 far 0 76 0 - 9.9-13.5 Violated in 16 structures by 0.50 A. Peak 1486 from c13no.peaks (2.25, 2.72, 41.55 ppm; 3.92 A): 0 out of 4 assignments used, quality = 0.00: HB VAL 119 - HB3 ASP 120 far 0 81 0 - 4.6-6.9 HG2 PRO 58 - HB3 ASP 120 far 0 96 0 - 7.0-10.0 QG GLU 54 - HB3 ASP 420 far 0 92 0 - 8.0-11.6 HG2 PRO 58 - HB3 ASP 420 far 0 96 0 - 9.2-12.5 Violated in 20 structures by 1.70 A. Peak 1487 from c13no.peaks (1.52, 2.72, 41.55 ppm; 4.32 A): 0 out of 2 assignments used, quality = 0.00: QB ALA 117 - HB3 ASP 120 far 15 100 15 - 4.2-5.9 HB2 LEU 96 - HB3 ASP 120 far 0 68 0 - 8.3-10.7 Violated in 19 structures by 0.99 A. Peak 1488 from c13no.peaks (0.97, 2.72, 41.55 ppm; 4.67 A): 1 out of 3 assignments used, quality = 0.94: QG2 VAL 119 + HB3 ASP 120 OK 94 96 100 99 2.7-4.2 1491/1.8=76, 806/1494=74...(4) QD2 LEU 68 - HB3 ASP 420 far 0 100 0 - 8.6-12.5 HG LEU 65 - HB3 ASP 420 far 0 99 0 - 8.6-15.1 Violated in 0 structures by 0.00 A. Peak 1489 from c13no.peaks (2.25, 2.80, 41.55 ppm; 3.94 A): 0 out of 4 assignments used, quality = 0.00: HB VAL 119 - HB2 ASP 120 far 0 90 0 - 4.9-6.5 HB2 GLN 64 - HB2 ASP 420 far 0 60 0 - 6.7-11.8 HG2 PRO 58 - HB2 ASP 120 far 0 99 0 - 7.3-9.2 QG GLU 54 - HB2 ASP 420 far 0 97 0 - 8.0-12.8 Violated in 20 structures by 1.89 A. Peak 1490 from c13no.peaks (1.52, 2.80, 41.55 ppm; 4.95 A increased from 4.40 A): 1 out of 2 assignments used, quality = 1.00: QB ALA 117 + HB2 ASP 120 OK 100 100 100 100 4.1-4.9 2.1/3900=98, ~1485=75...(5) HB2 LEU 96 - HB2 ASP 120 far 0 68 0 - 8.7-10.5 Violated in 0 structures by 0.00 A. Peak 1491 from c13no.peaks (0.97, 2.80, 41.55 ppm; 4.81 A): 1 out of 3 assignments used, quality = 0.95: QG2 VAL 119 + HB2 ASP 120 OK 95 96 100 100 2.7-3.9 3957=85, 1488/1.8=83...(4) QD2 LEU 68 - HB2 ASP 420 far 0 100 0 - 8.5-12.2 HG LEU 65 - HB2 ASP 420 far 0 99 0 - 9.2-15.4 Violated in 0 structures by 0.00 A. Peak 1492 from c13no.peaks (4.23, 2.80, 41.55 ppm; 3.66 A): 1 out of 5 assignments used, quality = 0.97: HA ALA 117 + HB2 ASP 120 OK 97 97 100 100 2.6-3.4 3900=97, 1485/1.8=74...(5) HA THR 56 - HB2 ASP 420 lone 1 78 48 1 2.2-6.1 1485/1.8=1 HA GLU 60 - HB2 ASP 420 far 0 99 0 - 6.1-8.4 HA2 GLY 57 - HB2 ASP 420 far 0 76 0 - 6.2-9.9 HA GLU 53 - HB2 ASP 420 far 0 100 0 - 9.5-12.3 Violated in 0 structures by 0.00 A. Peak 1493 from c13no.peaks (7.97, 2.72, 41.55 ppm; 4.05 A increased from 3.82 A): 1 out of 4 assignments used, quality = 0.97: H GLY 121 + HB3 ASP 120 OK 97 100 98 99 2.3-4.1 4.3=84, 1495/1.8=81...(4) H GLY 128 - HB3 ASP 120 far 0 60 0 - 7.3-18.3 H VAL 104 - HB3 ASP 120 far 0 100 0 - 9.1-10.8 H ALA 115 - HB3 ASP 120 far 0 78 0 - 9.2-10.5 Violated in 3 structures by 0.01 A. Peak 1494 from c13no.peaks (8.40, 2.72, 41.55 ppm; 3.22 A): 1 out of 2 assignments used, quality = 0.91: H ASP 120 + HB3 ASP 120 OK 91 99 95 96 2.4-3.4 804/1.8=73, 4.1=50...(6) H ALA 55 - HB3 ASP 420 far 0 100 0 - 5.1-9.2 Violated in 1 structures by 0.01 A. Peak 1495 from c13no.peaks (7.97, 2.80, 41.55 ppm; 3.83 A): 1 out of 4 assignments used, quality = 0.97: H GLY 121 + HB2 ASP 120 OK 97 100 100 97 2.3-3.6 4.3=71, 1493/1.8=69...(4) H GLY 128 - HB2 ASP 120 far 0 60 0 - 5.7-19.4 H ALA 115 - HB2 ASP 120 far 0 78 0 - 8.8-9.5 H VAL 104 - HB2 ASP 120 far 0 100 0 - 9.1-10.3 Violated in 0 structures by 0.00 A. Peak 1496 from c13no.peaks (8.40, 2.80, 41.55 ppm; 3.34 A): 1 out of 2 assignments used, quality = 0.93: H ASP 120 + HB2 ASP 120 OK 93 96 100 97 2.1-2.7 1494/1.8=73, 804=65...(5) H ALA 55 - HB2 ASP 420 far 0 100 0 - 5.6-10.4 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=81...(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, ~1476=61...(8) HB3 PRO 38 - HB2 ASP 37 far 0 99 0 - 5.2-5.8 HB2 GLU 41 - HB2 ASP 37 far 0 81 0 - 9.4-10.4 Violated in 0 structures by 0.00 A. Peak 1499 from c13no.peaks (4.74, 4.21, 46.72 ppm; 4.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 1500 from c13no.peaks (4.74, 4.06, 46.72 ppm; 4.64 A): 0 out of 0 assignments used, quality = 0.00: Peak 1501 from c13no.peaks (3.70, 4.06, 46.72 ppm; 3.51 A): 1 out of 1 assignment used, quality = 1.00: HD3 PRO 40 + HA2 GLY 39 OK 100 100 100 100 3.3-3.5 1555=96, 1.8/1556=79...(11) Violated in 0 structures by 0.00 A. Peak 1502 from c13no.peaks (2.28, 4.06, 46.72 ppm; 4.77 A): 1 out of 2 assignments used, quality = 0.96: HG2 PRO 40 + HA2 GLY 39 OK 96 96 100 100 4.4-4.6 2.3/1556=97, 2.3/1501=95...(12) HB2 PRO 38 - HA2 GLY 39 far 0 96 0 - 5.6-6.0 Violated in 0 structures by 0.00 A. Peak 1503 from c13no.peaks (2.08, 4.06, 46.72 ppm; 4.92 A increased from 4.63 A): 1 out of 2 assignments used, quality = 0.92: HB3 PRO 38 + HA2 GLY 39 OK 92 100 100 92 4.2-4.9 ~2529=54, ~640=47...(5) HB2 GLU 41 - HA2 GLY 39 far 2 68 3 - 5.0-5.7 Violated in 5 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 = 0.85: QB ALA 42 + HA2 GLY 39 OK 85 100 100 85 3.0-4.2 1510/1.8=65, 646/3.0=57 Violated in 0 structures by 0.00 A. Peak 1505 from c13no.peaks (3.87, 4.21, 46.72 ppm; 3.53 A): 1 out of 1 assignment used, quality = 0.81: HD2 PRO 40 + HA3 GLY 39 OK 81 81 100 100 2.4-2.5 3.7=86, 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 2.3-2.4 1554=98, 1501/1.8=74...(10) Violated in 0 structures by 0.00 A. Peak 1507 from c13no.peaks (2.75, 4.21, 46.72 ppm; 5.01 A): 1 out of 2 assignments used, quality = 0.98: QB PRO 40 + HA3 GLY 39 OK 98 98 100 100 4.6-4.6 2.9/1505=91, 2.9/1506=91...(11) HB3 TRP 72 - HA3 GLY 39 far 0 87 0 - 7.2-8.4 Violated in 0 structures by 0.00 A. Peak 1508 from c13no.peaks (2.27, 4.21, 46.72 ppm; 4.84 A): 1 out of 3 assignments used, quality = 1.00: HG2 PRO 40 + HA3 GLY 39 OK 100 100 100 100 4.5-4.6 2.3/1505=95, 2.3/1506=95...(11) HB2 PRO 38 - HA3 GLY 39 far 0 100 0 - 6.2-6.3 HG3 GLU 76 - HA3 GLY 39 far 0 93 0 - 9.9-13.5 Violated in 0 structures by 0.00 A. Peak 1509 from c13no.peaks (2.08, 4.21, 46.72 ppm; 4.74 A increased from 4.46 A): 1 out of 3 assignments used, quality = 0.60: HG3 PRO 40 + HA3 GLY 39 OK 60 60 100 100 4.5-4.6 2.3/1505=94, 2.3/1506=94...(11) HB3 PRO 38 - HA3 GLY 39 far 0 100 0 - 5.1-5.3 HB2 GLU 41 - HA3 GLY 39 far 0 57 0 - 6.2-6.7 Violated in 0 structures by 0.00 A. Peak 1510 from c13no.peaks (1.44, 4.21, 46.72 ppm; 4.88 A increased from 4.60 A): 1 out of 1 assignment used, quality = 0.97: QB ALA 42 + HA3 GLY 39 OK 97 100 100 97 4.1-4.8 1504/1.8=90, 646/3.0=69 Violated in 6 structures by 0.02 A. Peak 1511 from c13no.peaks (2.75, 4.06, 46.72 ppm; 5.15 A): 1 out of 3 assignments used, quality = 0.98: QB PRO 40 + HA2 GLY 39 OK 98 98 100 100 5.0-5.1 2.9/1556=96, 2.9/1501=94...(12) HB3 TRP 72 - HA2 GLY 39 far 0 87 0 - 7.2-8.2 HA ARG 44 - HA2 GLY 39 far 0 96 0 - 9.6-10.5 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 2.3-2.4 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 2.8-2.9 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 2.8-2.9 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 = 0.91: QB ALA 42 + HB2 PRO 38 OK 91 99 100 92 3.2-3.8 1526/2.2=84, 646/4.0=49 Violated in 0 structures by 0.00 A. Peak 1518 from c13no.peaks (0.96, 2.27, 32.81 ppm; 4.57 A): 0 out of 1 assignment used, quality = 0.00: QD2 LEU 68 - HB2 PRO 38 far 0 97 0 - 7.7-11.5 Violated in 20 structures by 5.85 A. Peak 1519 from c13no.peaks (3.94, 2.08, 32.81 ppm; 3.61 A increased from 3.21 A): 1 out of 8 assignments used, quality = 0.97: QD PRO 38 + HB3 PRO 38 OK 97 97 100 100 3.5-3.5 2.9=100 HA LEU 89 - HB2 PRO 112 far 0 87 0 - 4.1-4.7 HA GLN 59 - HB2 PRO 112 far 0 70 0 - 5.7-6.8 HA ALA 116 - HB2 PRO 112 far 0 78 0 - 6.2-8.2 HA GLN 59 - HB2 PRO 412 far 0 70 0 - 6.7-8.9 HA ALA 115 - HB2 PRO 112 far 0 87 0 - 7.3-7.8 HA LEU 65 - HB2 PRO 412 far 0 66 0 - 8.8-10.1 HA LEU 65 - HB2 PRO 112 far 0 66 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 1520 from c13no.peaks (4.52, 3.93, 51.25 ppm; 3.99 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 38 + QD PRO 38 OK 100 100 100 100 3.4-3.4 3.4=100 Violated in 0 structures by 0.00 A. Peak 1521 from c13no.peaks (4.93, 3.93, 51.25 ppm; 2.63 A): 1 out of 1 assignment used, quality = 1.00: HA ASP 37 + QD PRO 38 OK 100 100 100 100 2.1-2.2 1475=100, 3.0/1497=25...(7) Violated in 0 structures by 0.00 A. Peak 1522 from c13no.peaks (4.93, 2.04, 26.98 ppm; 4.25 A increased from 3.78 A): 1 out of 1 assignment used, quality = 1.00: HA ASP 37 + QG PRO 38 OK 100 100 100 100 4.0-4.1 1521/2.0=100, ~1497=43...(7) Violated in 0 structures by 0.00 A. Peak 1523 from c13no.peaks (4.52, 2.04, 26.98 ppm; 3.58 A): 1 out of 3 assignments used, quality = 1.00: HA PRO 38 + QG PRO 38 OK 100 100 100 100 3.5-3.5 3.5=100 HA CYS 49 - HG LEU 68 far 0 98 0 - 6.4-11.6 HA LEU 87 - HG LEU 68 far 0 61 0 - 8.5-11.5 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 2 assignments used, quality = 1.00: QD PRO 38 + QG PRO 38 OK 100 100 100 100 2.0-2.0 2.0=100 HA LEU 65 - HG LEU 68 far 0 90 0 - 3.3-4.5 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 7 assignments used, quality = 1.00: HB2 PRO 38 + QG PRO 38 OK 100 100 100 100 2.2-2.2 2.2=100 HG3 GLU 67 - HG LEU 68 far 0 97 0 - 2.9-6.5 HB2 GLN 64 - HG LEU 68 far 0 79 0 - 3.0-5.6 HG2 PRO 40 - QG PRO 38 far 0 100 0 - 7.7-7.8 HG3 GLU 114 - HG LEU 368 far 0 97 0 - 7.9-13.1 HG3 GLU 67 - QG PRO 38 far 0 99 0 - 8.9-13.3 HG3 GLU 76 - QG PRO 38 far 0 78 0 - 9.6-14.8 Violated in 0 structures by 0.00 A. Peak 1526 from c13no.peaks (1.44, 2.04, 26.98 ppm; 3.87 A): 1 out of 3 assignments used, quality = 0.69: QB ALA 42 + QG PRO 38 OK 69 100 100 69 2.1-3.9 1517/2.2=55, 646/2529=32 QB ALA 42 - HG LEU 68 far 0 99 0 - 7.0-9.3 Violated in 4 structures by 0.00 A. Peak 1527 from c13no.peaks (1.52, 2.04, 26.98 ppm; 3.84 A): 1 out of 9 assignments used, quality = 0.96: HB3 LEU 68 + HG LEU 68 OK 96 96 100 100 2.2-3.0 3.0=100 QB ALA 117 - HG LEU 368 far 0 99 0 - 6.2-11.2 HB2 ARG 44 - HG LEU 68 far 0 74 0 - 6.7-10.6 QB ALA 63 - HG LEU 68 far 0 71 0 - 6.8-9.1 HG3 ARG 70 - HG LEU 68 far 0 99 0 - 7.4-10.8 HB2 ARG 44 - QG PRO 38 far 0 76 0 - 8.2-11.1 HG3 ARG 70 - QG PRO 38 far 0 100 0 - 9.4-13.8 HB3 LEU 68 - QG PRO 38 far 0 97 0 - 9.8-13.0 Violated in 0 structures by 0.00 A. Peak 1528 from c13no.peaks (1.61, 2.04, 26.98 ppm; 3.84 A): 0 out of 9 assignments used, quality = 0.00: QB ALA 43 - HG LEU 68 far 7 99 8 - 3.5-5.3 QB ALA 43 - QG PRO 38 far 0 100 0 - 4.1-6.3 QG ARG 74 - QG PRO 38 far 0 68 0 - 5.4-9.3 QG ARG 66 - HG LEU 68 far 0 79 0 - 5.7-8.5 QG ARG 48 - HG LEU 68 far 0 98 0 - 6.3-10.4 HG LEU 45 - HG LEU 68 far 0 99 0 - 6.4-13.1 HG LEU 45 - QG PRO 38 far 0 100 0 - 8.8-11.4 QG ARG 74 - HG LEU 68 far 0 66 0 - 8.9-11.4 Violated in 19 structures by 0.63 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=88...(7) HB3 TRP 72 - QD PRO 38 far 0 71 0 - 7.9-10.5 Violated in 0 structures by 0.00 A. Peak 1530 from c13no.peaks (2.62, 3.93, 51.25 ppm; 4.14 A): 1 out of 1 assignment used, quality = 0.93: HB3 ASP 37 + QD PRO 38 OK 93 93 100 100 1.9-3.6 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 - 8.5-8.6 HG3 GLU 76 - QD PRO 38 far 0 78 0 - 9.2-14.8 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 - 9.2-10.0 Violated in 0 structures by 0.00 A. Peak 1533 from c13no.peaks (8.57, 4.21, 46.72 ppm; 4.27 A): 1 out of 1 assignment used, quality = 0.99: H GLY 39 + HA3 GLY 39 OK 99 99 100 100 2.3-2.4 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 2.6-2.7 640=81, 2529/2.0=74...(6) Violated in 0 structures by 0.00 A. Peak 1535 from c13no.peaks (2.11, 2.74, 32.29 ppm; 3.66 A): 1 out of 3 assignments used, quality = 1.00: HG3 PRO 40 + QB PRO 40 OK 100 100 100 100 2.2-2.2 2.2=100 QB GLN 71 - QB PRO 40 far 0 60 0 - 4.8-6.6 QB PRO 75 - QB PRO 40 far 0 76 0 - 8.9-10.3 Violated in 0 structures by 0.00 A. Peak 1536 from c13no.peaks (2.74, 2.27, 27.95 ppm; 3.45 A): 1 out of 6 assignments used, quality = 1.00: QB PRO 40 + HG2 PRO 40 OK 100 100 100 100 2.2-2.2 2.2=100 HB3 TRP 72 - HG2 PRO 40 far 0 73 0 - 4.6-6.1 HB3 ASP 120 - HG2 PRO 58 far 0 81 0 - 7.0-10.0 HG2 GLN 64 - HG2 PRO 358 far 0 93 0 - 8.0-11.2 HA ARG 44 - HG2 PRO 40 far 0 99 0 - 8.0-8.6 HB3 ASP 120 - HG2 PRO 358 far 0 81 0 - 9.2-12.5 Violated in 0 structures by 0.00 A. Peak 1538 from c13no.peaks (2.74, 2.11, 27.95 ppm; 3.65 A): 1 out of 3 assignments used, quality = 1.00: QB PRO 40 + HG3 PRO 40 OK 100 100 100 100 2.2-2.2 2.2=100 HB3 TRP 72 - HG3 PRO 40 far 0 73 0 - 5.3-6.7 HA ARG 44 - HG3 PRO 40 far 0 99 0 - 9.0-9.8 Violated in 0 structures by 0.00 A. Peak 1539 from c13no.peaks (2.27, 2.11, 27.95 ppm; 2.40 A): 1 out of 4 assignments used, quality = 1.00: HG2 PRO 40 + HG3 PRO 40 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 PRO 97 - HG3 PRO 98 far 0 59 0 - 6.2-7.1 HG3 GLU 76 - HG3 PRO 40 far 0 95 0 - 8.0-10.9 QG GLU 54 - HG3 PRO 398 far 0 65 0 - 9.5-12.9 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 3.0-3.0 2.3=100 Violated in 0 structures by 0.00 A. Peak 1543 from c13no.peaks (3.85, 2.27, 27.95 ppm; 3.17 A): 1 out of 3 assignments used, quality = 1.00: HD2 PRO 40 + HG2 PRO 40 OK 100 100 100 100 2.3-2.3 2.3=100 HA GLU 54 - HG2 PRO 358 far 0 83 0 - 6.7-10.2 HA GLU 54 - HG2 PRO 58 far 0 83 0 - 8.2-9.7 Violated in 0 structures by 0.00 A. Peak 1544 from c13no.peaks (3.70, 2.11, 27.95 ppm; 3.22 A): 1 out of 1 assignment used, quality = 1.00: HD3 PRO 40 + HG3 PRO 40 OK 100 100 100 100 2.3-2.3 2.3=100 Violated in 0 structures by 0.00 A. Peak 1545 from c13no.peaks (3.85, 2.11, 27.95 ppm; 2.95 A): 2 out of 3 assignments used, quality = 1.00: HD2 PRO 40 + HG3 PRO 40 OK 100 100 100 100 2.7-2.7 2.3=100 HD3 PRO 98 + HG3 PRO 98 OK 57 57 100 100 2.3-2.3 2.3=100 QA GLY 128 - HG3 PRO 98 far 0 61 0 - 7.8-21.9 Violated in 0 structures by 0.00 A. Peak 1546 from c13no.peaks (4.70, 2.11, 27.95 ppm; 4.23 A increased from 3.76 A): 1 out of 2 assignments used, quality = 0.99: HA PRO 40 + HG3 PRO 40 OK 99 99 100 100 4.0-4.0 3.8=100 HA HIS 51 - HG3 PRO 98 far 0 44 0 - 7.2-11.0 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 3.9-3.9 3.8=100 HA HIS 51 - HG2 PRO 58 far 0 61 0 - 8.4-10.1 HA HIS 51 - HG2 PRO 358 far 0 61 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 1548 from c13no.peaks (3.85, 3.70, 50.93 ppm; 2.67 A): 1 out of 1 assignment used, quality = 1.00: HD2 PRO 40 + HD3 PRO 40 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1549 from c13no.peaks (3.70, 3.85, 50.93 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: HD3 PRO 40 + HD2 PRO 40 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1550 from c13no.peaks (2.77, 3.70, 50.93 ppm; 5.50 A increased from 4.60 A): 1 out of 2 assignments used, quality = 0.45: HB2 ASP 37 + HD3 PRO 40 OK 45 76 98 61 5.4-5.6 642/641=61 HB3 TRP 72 - HD3 PRO 40 far 0 99 0 - 6.2-7.3 Violated in 18 structures by 0.05 A. Peak 1551 from c13no.peaks (2.27, 3.70, 50.93 ppm; 3.44 A): 1 out of 3 assignments used, quality = 1.00: HG2 PRO 40 + HD3 PRO 40 OK 100 100 100 100 3.0-3.0 2.3=100 HB2 PRO 38 - HD3 PRO 40 far 0 100 0 - 8.2-8.5 HG3 GLU 76 - HD3 PRO 40 far 0 95 0 - 9.0-11.4 Violated in 0 structures by 0.00 A. Peak 1552 from c13no.peaks (2.77, 3.85, 50.93 ppm; 4.23 A): 0 out of 3 assignments used, quality = 0.00: HB2 ASP 37 - HD2 PRO 40 far 0 76 0 - 5.9-6.3 HB3 TRP 72 - HD2 PRO 40 far 0 99 0 - 6.2-7.3 QB TYR 52 - HD3 PRO 98 far 0 87 0 - 7.3-9.4 Violated in 20 structures by 1.38 A. Peak 1553 from c13no.peaks (2.28, 3.85, 50.93 ppm; 3.24 A): 1 out of 10 assignments used, quality = 0.95: HG2 PRO 40 + HD2 PRO 40 OK 95 95 100 100 2.3-2.3 2.3=100 QG GLU 125 - HD2 PRO 126 poor 19 48 40 - 1.9-4.1 HG2 PRO 97 - HD3 PRO 98 far 0 97 0 - 5.0-5.6 QG GLU 125 - HD3 PRO 98 far 0 68 0 - 8.0-19.5 HB2 PRO 38 - HD2 PRO 40 far 0 95 0 - 8.1-8.3 QG GLU 54 - HD3 PRO 398 far 0 85 0 - 8.4-11.6 QG GLU 54 - HD2 PRO 426 far 0 63 0 - 8.4-17.3 HB VAL 119 - HD2 PRO 126 far 0 71 0 - 9.6-15.1 HG2 PRO 97 - HD2 PRO 126 far 0 75 0 - 9.7-18.7 QB GLN 107 - HD2 PRO 126 far 0 58 0 - 9.7-17.8 Violated in 0 structures by 0.00 A. Peak 1554 from c13no.peaks (4.21, 3.70, 50.93 ppm; 3.58 A): 1 out of 1 assignment used, quality = 1.00: HA3 GLY 39 + HD3 PRO 40 OK 100 100 100 100 2.3-2.4 1506=99, 1.8/1501=75...(10) Violated in 0 structures by 0.00 A. Peak 1555 from c13no.peaks (4.07, 3.70, 50.93 ppm; 3.55 A): 1 out of 3 assignments used, quality = 1.00: HA2 GLY 39 + HD3 PRO 40 OK 100 100 100 100 3.3-3.5 1501=100, 1556/1.8=80...(11) HA ALA 42 - HD3 PRO 40 far 0 99 0 - 7.9-8.3 HA ALA 43 - HD3 PRO 40 far 0 85 0 - 8.9-9.8 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 4 assignments used, quality = 1.00: HA2 GLY 39 + HD2 PRO 40 OK 100 100 100 100 2.4-2.6 3.7=66, 1.8/1557=63...(12) HA ALA 42 - HD2 PRO 40 far 0 99 0 - 6.7-7.3 HA LEU 96 - HD3 PRO 98 far 0 97 0 - 6.8-6.9 HA ALA 43 - HD2 PRO 40 far 0 85 0 - 8.9-9.6 Violated in 0 structures by 0.00 A. Peak 1557 from c13no.peaks (4.22, 3.85, 50.93 ppm; 3.49 A): 1 out of 4 assignments used, quality = 0.99: HA3 GLY 39 + HD2 PRO 40 OK 99 99 100 100 2.4-2.5 3.7=82, 1.8/1556=79...(12) HA GLU 53 - HD3 PRO 98 far 0 87 0 - 6.5-9.1 HA ALA 117 - HD2 PRO 126 far 0 50 0 - 7.1-16.7 HA LEU 118 - HD2 PRO 126 far 0 44 0 - 7.6-15.2 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 3.8-3.8 1560/1.8=79, 1562/2.3=74 H LEU 73 - HD3 PRO 40 far 0 93 0 - 8.0-8.7 Violated in 0 structures by 0.00 A. Peak 1559 from c13no.peaks (8.59, 3.70, 50.93 ppm; 4.69 A): 1 out of 1 assignment used, quality = 0.99: H GLY 39 + HD3 PRO 40 OK 99 99 100 100 4.4-4.5 641=98, 3.0/1501=85...(12) Violated in 0 structures by 0.00 A. Peak 1560 from c13no.peaks (7.98, 3.85, 50.93 ppm; 4.72 A): 1 out of 5 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 - HD2 PRO 126 far 2 68 3 - 4.5-12.9 H ARG 124 - HD2 PRO 126 far 1 48 3 - 4.1-7.1 H LEU 73 - HD2 PRO 40 far 0 93 0 - 8.5-9.4 H VAL 104 - HD2 PRO 126 far 0 68 0 - 10.0-15.1 Violated in 0 structures by 0.00 A. Peak 1561 from c13no.peaks (8.59, 3.85, 50.93 ppm; 4.98 A increased from 4.68 A): 1 out of 1 assignment used, quality = 0.99: H GLY 39 + HD2 PRO 40 OK 99 99 100 100 4.7-4.7 4.8=100 Violated in 0 structures by 0.00 A. Peak 1562 from c13no.peaks (7.97, 2.11, 27.95 ppm; 4.62 A): 1 out of 2 assignments used, quality = 0.96: H GLU 41 + HG3 PRO 40 OK 96 98 100 98 3.7-4.0 1566/1.8=81, 1558/2.3=70 H LEU 73 - HG3 PRO 40 far 0 83 0 - 6.6-8.2 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 1 assignment used, quality = 0.00: H GLN 101 - HG3 PRO 98 far 0 58 0 - 6.9-7.4 Violated in 20 structures by 2.68 A. Peak 1565 from c13no.peaks (6.86, 2.27, 27.95 ppm; 4.81 A): 0 out of 1 assignment used, quality = 0.00: HE22 GLN 64 - HG2 PRO 358 far 0 92 0 - 8.1-10.7 Violated in 20 structures by 5.26 A. Peak 1566 from c13no.peaks (7.97, 2.27, 27.95 ppm; 4.47 A): 1 out of 2 assignments used, quality = 0.96: H GLU 41 + HG2 PRO 40 OK 96 100 100 96 2.2-2.5 1562/1.8=73, 1558/2.3=60 H LEU 73 - HG2 PRO 40 far 0 68 0 - 6.5-8.4 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 1 assignment 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=75...(7) 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 3.1-3.3 3.6=100 H ARG 70 - QB PRO 40 far 0 100 0 - 7.8-9.2 Violated in 0 structures by 0.00 A. Peak 1571 from c13no.peaks (1.80, 2.19, 35.07 ppm; 3.84 A): 1 out of 2 assignments used, quality = 1.00: HB3 GLU 41 + HG3 GLU 41 OK 100 100 100 100 2.3-2.7 3.0=100 QB ARG 48 - HG3 GLU 41 far 0 95 0 - 9.3-12.4 Violated in 0 structures by 0.00 A. Peak 1572 from c13no.peaks (4.47, 2.19, 35.07 ppm; 4.34 A): 1 out of 1 assignment used, quality = 1.00: HA GLU 41 + HG3 GLU 41 OK 100 100 100 100 3.6-4.2 4.0=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 3.6-3.9 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 = 0.94: H ARG 46 + HA ALA 43 OK 94 100 100 94 3.2-3.7 3.4/1584=55, 127/3.6=40...(7) H ARG 46 - HA ALA 42 far 0 95 0 - 4.9-5.4 Violated in 0 structures by 0.00 A. Peak 1577 from c13no.peaks (7.87, 4.05, 55.20 ppm; 3.22 A): 2 out of 6 assignments used, quality = 1.00: H ALA 42 + HA ALA 42 OK 96 96 100 100 2.7-2.8 2.9=100 H ALA 43 + HA ALA 43 OK 90 90 100 100 2.8-2.9 3.0=100 H ALA 43 - HA ALA 42 far 0 83 0 - 3.5-3.6 H ALA 42 - HA ALA 43 far 0 100 0 - 5.2-5.5 HE21 GLN 71 - HA ALA 43 far 0 97 0 - 5.4-9.1 HE21 GLN 71 - HA ALA 42 far 0 90 0 - 9.7-13.5 Violated in 0 structures by 0.00 A. Peak 1578 from c13no.peaks (8.09, 4.05, 55.20 ppm; 4.07 A): 2 out of 2 assignments used, quality = 0.93: H LEU 45 + HA ALA 43 OK 80 87 100 92 3.8-4.1 126/1576=52, 124/3.6=51...(5) H LEU 45 + HA ALA 42 OK 67 79 100 85 3.7-4.1 685/1583=51, 4.7/1581=45...(4) Violated in 0 structures by 0.00 A. Peak 1579 from c13no.peaks (8.45, 4.05, 55.20 ppm; 4.28 A): 1 out of 2 assignments used, quality = 0.73: H ARG 44 + HA ALA 43 OK 73 73 100 100 3.5-3.6 3.6=100 H ARG 44 - HA ALA 42 poor 16 66 25 - 4.1-4.8 Violated in 0 structures by 0.00 A. Peak 1580 from c13no.peaks (3.24, 4.06, 55.20 ppm; 4.53 A increased from 4.26 A): 2 out of 5 assignments used, quality = 0.92: QD ARG 46 + HA ALA 43 OK 82 84 100 97 2.3-4.4 2.3/1584=74, 661/1576=52...(6) QD ARG 46 + HA ALA 42 OK 57 92 80 77 3.9-4.7 1797/2.1=50, 694/3.6=44 HD2 ARG 70 - HA ALA 43 far 0 90 0 - 7.6-10.7 HA LEU 73 - HA ALA 43 far 0 95 0 - 9.5-11.1 HB2 PHE 50 - HA ALA 43 far 0 75 0 - 9.6-12.0 Violated in 0 structures by 0.00 A. Peak 1581 from c13no.peaks (0.82, 4.05, 55.20 ppm; 3.59 A): 1 out of 3 assignments used, quality = 0.88: QD1 LEU 45 + HA ALA 42 OK 88 94 100 94 2.6-3.5 1948=80, 3.1/1583=48...(4) QD1 LEU 45 - HA ALA 43 far 0 99 0 - 5.2-6.1 Violated in 0 structures by 0.00 A. Peak 1582 from c13no.peaks (0.97, 4.05, 55.20 ppm; 4.29 A): 1 out of 5 assignments used, quality = 0.87: QD2 LEU 68 + HA ALA 43 OK 87 100 95 91 3.3-4.3 2504/2.1=87, 668/1576=34 QD2 LEU 68 - HA ALA 42 far 0 95 0 - 7.1-8.3 HG LEU 65 - HA ALA 43 far 0 99 0 - 9.5-11.9 QD2 LEU 87 - HA ALA 43 far 0 60 0 - 9.8-10.7 Violated in 2 structures by 0.00 A. Peak 1583 from c13no.peaks (1.76, 4.05, 55.20 ppm; 3.89 A increased from 3.66 A): 1 out of 6 assignments used, quality = 0.72: HB2 LEU 45 + HA ALA 42 OK 72 95 100 76 3.0-3.8 3.1/1581=62, 685/680=23 HB2 LEU 45 - HA ALA 43 far 0 100 0 - 4.4-4.8 QB ARG 48 - HA ALA 43 far 0 78 0 - 7.5-9.2 HG2 ARG 70 - HA ALA 43 far 0 90 0 - 7.8-11.7 QB ARG 48 - HA ALA 42 far 0 71 0 - 8.3-11.0 Violated in 0 structures by 0.00 A. Peak 1584 from c13no.peaks (1.93, 4.05, 55.20 ppm; 4.02 A increased from 3.57 A): 1 out of 3 assignments used, quality = 0.81: QB ARG 46 + HA ALA 43 OK 81 99 100 82 2.8-4.0 3.4/1576=54, 2.3/1580=31...(4) QB ARG 46 - HA ALA 42 far 0 93 0 - 6.2-6.8 HB2 LEU 65 - HA ALA 43 far 0 93 0 - 9.6-12.1 Violated in 1 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 = 0.31: HG2 GLU 41 + HA ALA 42 OK 31 66 100 47 4.0-5.1 ~701=47 HB2 PRO 38 - HA ALA 42 far 0 63 0 - 5.8-6.5 HB2 PRO 38 - HA ALA 43 far 0 71 0 - 6.7-9.0 HG2 PRO 40 - HA ALA 42 far 0 63 0 - 7.2-7.5 HG2 GLU 41 - HA ALA 43 far 0 73 0 - 7.5-8.6 HG2 PRO 40 - HA ALA 43 far 0 71 0 - 8.6-9.2 HB2 GLN 64 - HA ALA 43 far 0 98 0 - 8.6-10.9 Violated in 2 structures by 0.00 A. Peak 1586 from c13no.peaks (0.87, 4.13, 55.31 ppm; 4.53 A increased from 4.27 A): 1 out of 5 assignments used, quality = 0.99: QQG VAL 104 + HA ALA 102 OK 99 100 100 99 4.2-4.4 1219/513=70, 1211/3.0=66...(6) QD1 LEU 122 - HA ALA 102 far 0 100 0 - 5.7-6.5 QD2 LEU 122 - HA ALA 102 far 0 100 0 - 6.2-8.1 QG2 ILE 100 - HA ALA 102 far 0 65 0 - 7.1-7.6 QD1 ILE 100 - HA ALA 102 far 0 99 0 - 7.7-8.5 Violated in 0 structures by 0.00 A. Peak 1587 from c13no.peaks (2.09, 4.13, 55.31 ppm; 3.46 A): 1 out of 3 assignments used, quality = 0.95: QB GLN 105 + HA ALA 102 OK 95 99 100 96 2.2-3.0 2.1/1588=51, 1216/513=47...(9) HG3 PRO 98 - HA ALA 102 far 0 95 0 - 7.8-8.6 HG3 PRO 97 - HA ALA 102 far 0 97 0 - 8.6-10.4 Violated in 0 structures by 0.00 A. Peak 1588 from c13no.peaks (2.38, 4.13, 55.31 ppm; 4.13 A): 1 out of 3 assignments used, quality = 0.76: QG GLN 105 + HA ALA 102 OK 76 76 100 100 1.9-2.3 2.1/1587=86, 4097/2.1=76...(11) HG2 GLN 101 - HA ALA 102 far 0 100 0 - 5.1-5.6 HB2 PRO 98 - HA ALA 102 far 0 78 0 - 5.5-6.3 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 0 assignments used, quality = 0.00: 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 3.6-4.6 496=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 3.5-3.5 3.6=100 H ILE 100 - HA ALA 102 far 0 98 0 - 6.6-6.9 Violated in 0 structures by 0.00 A. Peak 1593 from c13no.peaks (8.08, 4.13, 55.31 ppm; 3.68 A): 1 out of 2 assignments used, quality = 1.00: H ALA 102 + HA ALA 102 OK 100 100 100 100 2.7-2.8 3.0=100 H GLY 106 - HA ALA 102 far 0 92 0 - 4.8-5.2 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 3.4-3.7 513=98, 1216/1587=77...(8) Violated in 0 structures by 0.00 A. Peak 1595 from c13no.peaks (0.28, 1.89, 19.36 ppm; 5.50 A increased from 4.50 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 62 + QB ALA 61 OK 100 100 100 100 4.8-5.5 8215/8145=95...(10) QD2 LEU 62 - QB ALA 361 far 0 100 0 - 6.4-7.2 QD1 LEU 73 - QB ALA 61 far 0 100 0 - 8.9-10.2 Violated in 1 structures by 0.00 A. Peak 1596 from c13no.peaks (0.50, 1.89, 19.36 ppm; 4.48 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 62 - QB ALA 61 far 0 87 0 - 5.0-5.7 QD1 LEU 62 - QB ALA 361 far 0 87 0 - 5.1-6.1 Violated in 20 structures by 0.54 A. Peak 1597 from c13no.peaks (0.59, 1.89, 19.36 ppm; 4.63 A): 1 out of 2 assignments used, quality = 0.96: QD2 LEU 65 + QB ALA 61 OK 96 96 100 100 1.7-2.4 2.1/1598=91, 2.1/1599=83...(10) HG2 ARG 44 - QB ALA 61 far 0 87 0 - 8.8-10.7 Violated in 0 structures by 0.00 A. Peak 1598 from c13no.peaks (0.75, 1.89, 19.36 ppm; 3.82 A): 1 out of 7 assignments used, quality = 0.98: QD1 LEU 65 + QB ALA 61 OK 98 100 100 98 1.8-2.8 2.1/1599=60, 2.1/1597=51...(9) QD2 LEU 89 - QB ALA 61 far 0 93 0 - 7.1-8.5 QD1 LEU 87 - QB ALA 61 far 0 96 0 - 8.1-9.3 QD2 LEU 45 - QB ALA 61 far 0 78 0 - 8.4-10.1 QD1 LEU 84 - QB ALA 61 far 0 96 0 - 8.8-9.8 QD2 LEU 89 - QB ALA 361 far 0 93 0 - 9.6-10.7 QD1 LEU 65 - QB ALA 361 far 0 100 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 1599 from c13no.peaks (1.00, 1.89, 19.36 ppm; 4.22 A): 1 out of 5 assignments used, quality = 0.82: HG LEU 65 + QB ALA 61 OK 82 83 100 98 1.8-4.1 2.1/1598=81, 2.1/1597=63...(6) QD2 LEU 68 - QB ALA 61 far 0 60 0 - 5.2-6.8 QG2 VAL 119 - QB ALA 361 far 0 93 0 - 6.2-7.9 QG2 VAL 119 - QB ALA 61 far 0 93 0 - 7.7-9.1 QD2 LEU 87 - QB ALA 61 far 0 100 0 - 8.3-9.2 Violated in 0 structures by 0.00 A. Peak 1600 from c13no.peaks (1.30, 1.89, 19.36 ppm; 3.54 A): 0 out of 5 assignments used, quality = 0.00: HG3 GLN 91 - QB ALA 61 poor 14 87 33 49 2.8-5.2 8294/1597=31, 3215/1598=26 QG2 THR 56 - QB ALA 61 far 0 93 0 - 4.2-5.6 HB3 LEU 62 - QB ALA 61 far 0 89 0 - 4.4-5.2 HB3 LEU 62 - QB ALA 361 far 0 89 0 - 8.7-9.5 QG2 THR 56 - QB ALA 361 far 0 93 0 - 9.9-11.4 Violated in 9 structures by 0.23 A. Peak 1601 from c13no.peaks (1.42, 1.89, 19.36 ppm; 3.41 A): 0 out of 4 assignments used, quality = 0.00: QB ALA 115 - QB ALA 61 far 0 87 0 - 6.8-8.0 QB ALA 115 - QB ALA 361 far 0 87 0 - 8.3-8.7 QB ALA 55 - QB ALA 61 far 0 97 0 - 8.9-10.1 QB ALA 55 - QB ALA 361 far 0 97 0 - 9.3-11.7 Violated in 20 structures by 3.41 A. Peak 1602 from c13no.peaks (2.76, 1.89, 19.36 ppm; 5.45 A increased from 4.85 A): 1 out of 3 assignments used, quality = 0.57: QB TYR 52 + QB ALA 61 OK 57 68 100 84 4.0-5.4 262/266=82, 2059/3310=7 HA ARG 44 - QB ALA 61 far 0 71 0 - 7.8-9.5 QB TYR 52 - QB ALA 361 far 0 68 0 - 8.8-10.8 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 8 assignments used, quality = 0.80: HA LEU 62 + QB ALA 61 OK 80 81 100 99 3.6-3.8 2.9/882=84, 2368/1598=51...(8) HA3 GLY 94 - QB ALA 61 far 0 93 0 - 5.2-7.7 HA GLU 113 - QB ALA 361 far 0 100 0 - 5.7-7.1 HD3 PRO 58 - QB ALA 361 far 0 95 0 - 6.3-8.6 HD3 PRO 58 - QB ALA 61 far 0 95 0 - 7.1-7.9 HA ARG 66 - QB ALA 61 far 0 100 0 - 7.5-8.1 HD2 PRO 97 - QB ALA 61 far 0 90 0 - 7.9-10.7 HD3 PRO 112 - QB ALA 61 far 0 100 0 - 8.7-9.7 Violated in 0 structures by 0.00 A. Peak 1604 from c13no.peaks (3.97, 1.89, 19.36 ppm; 4.42 A): 2 out of 9 assignments used, quality = 0.98: HA GLN 59 + QB ALA 61 OK 94 96 100 98 3.9-4.3 2215/882=65, 83/277=57...(7) HA PHE 92 + QB ALA 61 OK 62 71 100 88 3.0-4.4 3230/1598=47...(7) HA GLN 91 - QB ALA 61 far 0 100 0 - 5.1-6.1 HA ARG 46 - QB ALA 61 far 0 95 0 - 6.8-8.1 HA PRO 112 - QB ALA 61 far 0 96 0 - 7.4-8.7 HA GLN 59 - QB ALA 361 far 0 96 0 - 7.7-8.4 HA PRO 112 - QB ALA 361 far 0 96 0 - 8.8-9.4 QA GLY 121 - QB ALA 361 far 0 98 0 - 8.9-10.9 HB3 SER 111 - QB ALA 361 far 0 68 0 - 9.7-12.5 Violated in 0 structures by 0.00 A. Peak 1605 from c13no.peaks (4.61, 1.89, 19.36 ppm; 3.39 A): 0 out of 2 assignments used, quality = 0.00: HA PRO 58 - QB ALA 61 far 0 100 0 - 4.4-5.5 HA PRO 58 - QB ALA 361 far 0 100 0 - 9.0-11.0 Violated in 20 structures by 1.71 A. Peak 1606 from c13no.peaks (2.33, 1.89, 19.36 ppm; 4.09 A): 0 out of 5 assignments used, quality = 0.00: HG3 GLU 60 - QB ALA 61 far 0 63 0 - 4.7-6.1 HB VAL 88 - QB ALA 61 far 0 100 0 - 5.4-7.8 HB2 LEU 87 - QB ALA 61 far 0 100 0 - 7.8-9.0 QG GLU 125 - QB ALA 361 far 0 78 0 - 9.1-17.1 HG3 GLU 60 - QB ALA 361 far 0 63 0 - 9.7-11.1 Violated in 20 structures by 0.82 A. Peak 1607 from c13no.peaks (2.14, 1.89, 19.36 ppm; 4.25 A increased from 3.58 A): 1 out of 9 assignments used, quality = 0.91: HB2 GLU 60 + QB ALA 61 OK 91 92 100 99 4.0-4.2 891/2.9=67, 265/266=61...(7) HB3 GLN 64 - QB ALA 61 far 0 100 0 - 4.9-5.9 HB2 LEU 68 - QB ALA 61 far 0 78 0 - 4.9-7.4 QB GLU 67 - QB ALA 61 far 0 85 0 - 7.4-8.6 QG GLU 90 - QB ALA 61 far 0 100 0 - 7.6-9.4 QG GLU 53 - QB ALA 61 far 0 96 0 - 7.8-8.4 HB2 GLU 60 - QB ALA 361 far 0 92 0 - 9.1-10.9 QB GLN 71 - QB ALA 61 far 0 100 0 - 9.1-10.5 QB GLU 114 - QB ALA 361 far 0 65 0 - 9.3-10.4 Violated in 0 structures by 0.00 A. Peak 1608 from c13no.peaks (2.22, 1.89, 19.36 ppm; 4.05 A): 0 out of 3 assignments used, quality = 0.00: HG3 PRO 58 - QB ALA 361 far 0 65 0 - 6.5-9.5 HG3 GLU 113 - QB ALA 361 far 0 100 0 - 6.8-8.5 HG3 PRO 58 - QB ALA 61 far 0 65 0 - 7.2-8.2 Violated in 20 structures by 2.28 A. Peak 1609 from c13no.peaks (0.54, 0.90, 19.22 ppm; 2.93 A): 0 out of 1 assignment used, quality = 0.00: QD1 LEU 96 - QG2 ILE 100 far 0 100 0 - 3.7-4.6 Violated in 20 structures by 1.23 A. Peak 1610 from c13no.peaks (1.12, 0.90, 19.22 ppm; 3.07 A): 0 out of 1 assignment used, quality = 0.00: QG1 VAL 119 - QG2 ILE 100 far 3 63 5 - 3.2-5.4 Violated in 20 structures by 1.67 A. Peak 1611 from c13no.peaks (1.57, 0.90, 19.22 ppm; 3.40 A increased from 3.20 A): 1 out of 4 assignments used, quality = 0.99: HG12 ILE 100 + QG2 ILE 100 OK 99 99 100 100 2.2-3.2 3.2=100 HB3 LEU 122 - QG2 ILE 100 far 15 100 15 - 2.6-5.2 HB2 LEU 96 - QG2 ILE 100 far 2 65 3 - 3.4-4.7 QB ALA 63 - QG2 ILE 400 far 0 78 0 - 9.0-11.7 Violated in 0 structures by 0.00 A. Peak 1612 from c13no.peaks (2.03, 0.90, 19.22 ppm; 3.51 A): 0 out of 8 assignments used, quality = 0.00: QB GLU 99 - QG2 ILE 100 far 9 92 10 - 3.5-4.8 QB GLU 54 - QG2 ILE 400 far 2 95 3 - 3.5-7.1 HB2 GLU 125 - QG2 ILE 100 far 0 63 0 - 5.2-9.7 HB2 GLN 101 - QG2 ILE 100 far 0 68 0 - 5.3-5.9 HB3 PRO 97 - QG2 ILE 100 far 0 100 0 - 6.3-7.3 HG3 GLN 101 - QG2 ILE 100 far 0 78 0 - 6.7-7.5 HB3 GLU 60 - QG2 ILE 400 far 0 68 0 - 6.8-8.9 QB GLU 54 - QG2 ILE 100 far 0 95 0 - 8.7-11.7 Violated in 12 structures by 0.22 A. Peak 1613 from c13no.peaks (2.33, 0.90, 19.22 ppm; 4.03 A): 1 out of 5 assignments used, quality = 0.92: QG GLU 99 + QG2 ILE 100 OK 92 96 100 97 2.3-4.0 3477/3.2=56, 3475/3.2=49...(7) QG GLU 125 - QG2 ILE 100 far 0 78 0 - 4.7-9.7 HG3 GLU 60 - QG2 ILE 400 far 0 63 0 - 5.9-9.9 HB2 PRO 126 - QG2 ILE 100 far 0 93 0 - 6.9-11.6 QB GLN 107 - QG2 ILE 100 far 0 65 0 - 7.8-10.1 Violated in 1 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 4 assignments used, quality = 1.00: HD3 PRO 97 + QG2 ILE 100 OK 100 100 100 100 4.0-4.6 2728/3.0=86, 3459/2.1=74...(18) QD ARG 103 + QG2 ILE 100 OK 40 100 45 90 2.7-5.2 3461/422=46, ~3548=42...(5) QD ARG 124 - QG2 ILE 100 far 0 87 0 - 5.1-8.8 HB2 PHE 50 - QG2 ILE 400 far 0 83 0 - 9.6-14.4 Violated in 0 structures by 0.00 A. Peak 1615 from c13no.peaks (3.52, 0.90, 19.22 ppm; 3.89 A): 0 out of 0 assignments used, quality = 0.00: Peak 1616 from c13no.peaks (3.80, 0.90, 19.22 ppm; 4.10 A): 0 out of 6 assignments used, quality = 0.00: HD2 PRO 97 - QG2 ILE 100 far 0 81 0 - 5.4-5.9 HA VAL 104 - QG2 ILE 100 far 0 100 0 - 5.9-8.0 HD2 PRO 126 - QG2 ILE 100 far 0 71 0 - 6.9-11.2 HD3 PRO 58 - QG2 ILE 400 far 0 87 0 - 7.5-9.4 HD3 PRO 58 - QG2 ILE 100 far 0 87 0 - 7.6-8.9 HA3 GLY 94 - QG2 ILE 100 far 0 98 0 - 8.2-9.6 Violated in 20 structures by 1.15 A. Peak 1617 from c13no.peaks (4.02, 0.90, 19.22 ppm; 3.16 A): 1 out of 1 assignment used, quality = 0.96: HA ILE 100 + QG2 ILE 100 OK 96 97 100 100 1.9-2.2 3.2=97, 3.0/1674=39...(18) Violated in 0 structures by 0.00 A. Peak 1618 from c13no.peaks (0.28, 1.25, 18.25 ppm; 3.44 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 62 - QB ALA 416 far 0 99 0 - 4.5-6.3 QD2 LEU 62 - QB ALA 116 far 0 99 0 - 5.7-6.5 Violated in 20 structures by 1.73 A. Peak 1619 from c13no.peaks (0.49, 1.25, 18.25 ppm; 3.07 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 62 - QB ALA 116 far 0 99 0 - 3.9-4.4 QD1 LEU 62 - QB ALA 416 far 0 99 0 - 5.1-6.6 Violated in 20 structures by 1.01 A. Peak 1620 from c13no.peaks (2.08, 1.25, 18.25 ppm; 3.23 A): 0 out of 13 assignments used, quality = 0.00: QB GLN 59 - QB ALA 116 far 0 57 0 - 3.9-4.4 HB2 PRO 112 - QB ALA 116 far 0 87 0 - 3.9-5.6 QB GLN 59 - QB ALA 416 far 0 57 0 - 5.0-5.6 HB3 PRO 58 - QB ALA 116 far 0 100 0 - 6.0-6.8 HG2 PRO 109 - QB ALA 116 far 0 68 0 - 7.1-7.5 HB3 PRO 58 - QB ALA 416 far 0 100 0 - 7.5-9.0 HB2 GLN 101 - QB ALA 116 far 0 76 0 - 7.7-9.8 QG PRO 126 - QB ALA 116 far 0 96 0 - 7.9-15.9 HG3 GLN 101 - QB ALA 116 far 0 65 0 - 8.4-10.0 HB2 PRO 112 - QB ALA 416 far 0 87 0 - 8.6-10.3 HB2 GLU 125 - QB ALA 116 far 0 81 0 - 9.2-14.6 QB GLN 105 - QB ALA 116 far 0 92 0 - 9.9-11.0 HG3 PRO 97 - QB ALA 116 far 0 83 0 - 10.0-12.0 Violated in 20 structures by 0.48 A. Peak 1621 from c13no.peaks (2.24, 1.25, 18.25 ppm; 3.50 A): 0 out of 9 assignments used, quality = 0.00: HB VAL 119 - QB ALA 116 far 0 68 0 - 4.0-6.3 HG2 PRO 58 - QB ALA 116 far 0 89 0 - 4.4-5.3 HG3 GLU 113 - QB ALA 116 far 0 83 0 - 5.1-6.6 HG2 PRO 58 - QB ALA 416 far 0 89 0 - 6.1-8.4 HB2 LEU 89 - QB ALA 116 far 0 78 0 - 6.1-8.6 HG3 GLU 114 - QB ALA 116 far 0 68 0 - 6.4-7.5 HG3 GLU 67 - QB ALA 416 far 0 97 0 - 7.8-11.4 QG GLU 54 - QB ALA 416 far 0 83 0 - 8.7-12.1 HG3 GLU 85 - QB ALA 116 far 0 92 0 - 8.9-12.2 Violated in 20 structures by 0.79 A. Peak 1622 from c13no.peaks (2.42, 1.25, 18.25 ppm; 3.59 A): 2 out of 6 assignments used, quality = 0.94: HG2 GLU 60 + QB ALA 416 OK 84 87 100 96 1.7-3.1 1.8/8138=80, 3.0/8137=49...(7) HG3 GLN 59 + QB ALA 116 OK 63 71 98 91 2.6-3.2 3.5/850=46, 1.8/2206=44...(5) HG3 GLN 59 - QB ALA 416 far 0 71 0 - 7.3-7.9 QG GLN 107 - QB ALA 116 far 0 93 0 - 7.9-9.7 QG GLN 105 - QB ALA 116 far 0 73 0 - 8.7-10.0 HG2 GLU 60 - QB ALA 116 far 0 87 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 1623 from c13no.peaks (3.81, 1.25, 18.25 ppm; 4.00 A increased from 3.20 A): 1 out of 13 assignments used, quality = 0.88: HA GLU 113 + QB ALA 116 OK 88 92 98 98 3.1-4.1 3842=82, 2446/2.9=51...(7) HD3 PRO 58 - QB ALA 416 far 0 100 0 - 5.0-8.2 QA GLY 128 - QB ALA 116 far 0 71 0 - 5.9-17.1 HD3 PRO 58 - QB ALA 116 far 0 100 0 - 6.0-7.7 HD3 PRO 112 - QB ALA 116 far 0 99 0 - 6.6-7.9 HA VAL 104 - QB ALA 116 far 0 90 0 - 7.8-9.0 HA ARG 66 - QB ALA 416 far 0 95 0 - 8.5-12.0 HA3 GLY 94 - QB ALA 116 far 0 71 0 - 8.5-10.0 HA GLU 54 - QB ALA 416 far 0 87 0 - 8.6-11.9 HD2 PRO 97 - QB ALA 116 far 0 100 0 - 8.6-11.1 HA ARG 48 - QB ALA 416 far 0 81 0 - 8.7-11.8 HD2 PRO 126 - QB ALA 116 far 0 98 0 - 9.2-16.6 HA2 GLY 110 - QB ALA 116 far 0 99 0 - 9.7-10.1 Violated in 1 structures by 0.01 A. Peak 1624 from c13no.peaks (4.23, 1.25, 18.25 ppm; 3.97 A): 2 out of 8 assignments used, quality = 1.00: HA ALA 117 + QB ALA 116 OK 94 96 100 99 3.6-3.8 2075=86, 2.9/1294=75...(5) HA GLU 60 + QB ALA 416 OK 93 99 100 94 2.0-2.7 3.0/8137=60...(5) HA THR 56 - QB ALA 416 far 4 73 5 - 4.0-7.3 HA2 GLY 57 - QB ALA 416 far 0 81 0 - 4.1-8.0 HA2 GLY 57 - QB ALA 116 far 0 81 0 - 7.8-8.8 HA GLU 60 - QB ALA 116 far 0 99 0 - 8.1-8.7 HA GLU 67 - QB ALA 416 far 0 89 0 - 8.8-12.9 HA GLU 53 - QB ALA 416 far 0 100 0 - 9.4-11.7 Violated in 0 structures by 0.00 A. Peak 1625 from c13no.peaks (4.61, 1.25, 18.25 ppm; 4.62 A): 0 out of 2 assignments used, quality = 0.00: HA PRO 58 - QB ALA 416 far 0 100 0 - 6.5-7.4 HA PRO 58 - QB ALA 116 far 0 100 0 - 7.1-7.8 Violated in 20 structures by 1.71 A. Peak 1626 from c13no.peaks (1.87, 1.61, 18.28 ppm; 3.79 A): 0 out of 3 assignments used, quality = 0.00: QB ALA 61 - QB ALA 43 far 0 65 0 - 7.6-9.1 HG2 GLN 91 - QB ALA 43 far 0 63 0 - 7.9-9.3 QB ARG 66 - QB ALA 43 far 0 100 0 - 8.3-10.0 Violated in 20 structures by 3.37 A. Peak 1627 from c13no.peaks (1.95, 1.61, 18.28 ppm; 3.76 A): 0 out of 3 assignments used, quality = 0.00: QB ARG 46 - QB ALA 43 far 2 73 3 - 3.8-4.8 HB2 ARG 74 - QB ALA 43 far 0 65 0 - 7.4-8.9 HB2 LEU 65 - QB ALA 43 far 0 100 0 - 7.5-9.5 Violated in 20 structures by 0.85 A. Peak 1628 from c13no.peaks (2.13, 1.61, 18.28 ppm; 3.46 A): 1 out of 6 assignments used, quality = 0.34: QB GLN 71 + QB ALA 43 OK 34 97 98 36 1.7-3.4 2341/1652=36 QB GLU 67 - QB ALA 43 far 0 99 0 - 6.0-8.4 HG3 PRO 40 - QB ALA 43 far 0 85 0 - 6.2-7.4 HB3 GLN 64 - QB ALA 43 far 0 97 0 - 7.5-9.9 QG GLU 90 - QB ALA 43 far 0 97 0 - 9.8-12.4 HG3 MET 83 - QB ALA 43 far 0 83 0 - 10.0-12.3 Violated in 2 structures by 0.02 A. Peak 1629 from c13no.peaks (2.75, 1.61, 18.28 ppm; 3.54 A): 1 out of 4 assignments used, quality = 0.88: HB3 TRP 72 + QB ALA 43 OK 88 90 100 97 1.9-3.2 2633=56, 3.0/1632=46...(10) HA ARG 44 - QB ALA 43 far 2 93 3 - 3.6-3.8 QB PRO 40 - QB ALA 43 far 0 97 0 - 4.0-5.1 HG2 GLN 64 - QB ALA 43 far 0 81 0 - 9.0-10.1 Violated in 0 structures by 0.00 A. Peak 1630 from c13no.peaks (3.29, 1.61, 18.28 ppm; 4.13 A): 2 out of 2 assignments used, quality = 0.76: HB2 TRP 72 + QB ALA 43 OK 65 65 100 99 2.0-3.6 1.8/1629=90, 3.0/1632=62...(7) HB2 PHE 47 + QB ALA 43 OK 32 81 73 55 3.4-5.3 1810/4.9=29, 674/678=18...(4) Violated in 0 structures by 0.00 A. Peak 1631 from c13no.peaks (4.71, 1.61, 18.28 ppm; 4.27 A increased from 3.42 A): 1 out of 1 assignment used, quality = 0.65: HA PRO 40 + QB ALA 43 OK 65 96 100 68 2.9-4.1 740/2.9=62, 10/1629=15 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 = 0.91: HA TRP 72 + QB ALA 43 OK 91 93 100 97 2.5-4.0 3.0/1629=69, 3.0/1652=61...(6) Violated in 2 structures by 0.00 A. Peak 1633 from c13no.peaks (0.97, 1.61, 18.28 ppm; 3.91 A): 1 out of 3 assignments used, quality = 0.97: QD2 LEU 68 + QB ALA 43 OK 97 100 100 97 2.3-3.5 2504=87, 1582/2.1=61...(5) HG LEU 65 - QB ALA 43 far 0 99 0 - 7.4-9.7 Violated in 0 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; 3.50 A increased from 3.11 A): 1 out of 4 assignments used, quality = 1.00: QD1 LEU 73 + QE MET 83 OK 100 100 100 100 1.8-3.4 2.1/8122=85, 2.1/1782=71...(16) HB3 ARG 44 - QE MET 83 far 0 92 0 - 8.4-12.4 QD2 LEU 62 - QE MET 83 far 0 99 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 1636 from c13no.peaks (0.74, 1.77, 15.66 ppm; 2.57 A): 0 out of 4 assignments used, quality = 0.00: QD1 LEU 84 - QE MET 83 far 0 100 0 - 2.8-3.6 QD1 LEU 87 - QE MET 83 far 0 100 0 - 3.3-3.9 QD1 LEU 65 - QE MET 83 far 0 95 0 - 9.1-10.5 Violated in 20 structures by 0.49 A. Peak 1637 from c13no.peaks (2.60, 1.77, 15.66 ppm; 3.43 A): 1 out of 3 assignments used, quality = 1.00: HG2 MET 83 + QE MET 83 OK 100 100 100 100 2.9-3.4 3.3=100 HB2 CYS 69 - QE MET 83 far 0 100 0 - 5.1-6.7 HD3 ARG 44 - QE MET 83 far 0 98 0 - 8.7-10.5 Violated in 0 structures by 0.00 A. Peak 1638 from c13no.peaks (2.18, 1.77, 15.66 ppm; 2.95 A): 0 out of 2 assignments used, quality = 0.00: HB VAL 77 - QE MET 83 far 0 99 0 - 4.0-5.2 HB2 LEU 68 - QE MET 83 far 0 81 0 - 9.6-11.7 Violated in 20 structures by 1.41 A. Peak 1639 from c13no.peaks (3.78, 1.77, 15.66 ppm; 3.00 A): 0 out of 3 assignments used, quality = 0.00: HA LYS 80 - QE MET 83 far 0 98 0 - 3.6-4.1 HA LEU 84 - QE MET 83 far 0 87 0 - 4.1-5.1 HA ARG 66 - QE MET 83 far 0 85 0 - 7.0-8.3 Violated in 20 structures by 0.63 A. Peak 1640 from c13no.peaks (3.66, 1.77, 15.66 ppm; 4.23 A increased from 3.56 A): 1 out of 1 assignment used, quality = 1.00: HA MET 83 + QE MET 83 OK 100 100 100 100 4.0-4.2 3.0/8124=74, 2971/3.3=67...(10) Violated in 0 structures by 0.00 A. Peak 1641 from c13no.peaks (3.21, 1.77, 15.66 ppm; 4.22 A increased from 3.98 A): 1 out of 5 assignments used, quality = 0.43: HD3 PRO 75 + QE MET 83 OK 43 63 100 68 3.4-4.2 3.6/1643=63, 311/1012=15 HA LEU 73 - QE MET 83 far 2 60 3 - 3.8-5.3 QD ARG 74 - QE MET 83 far 0 97 0 - 5.5-6.4 HD2 ARG 70 - QE MET 83 far 0 78 0 - 5.7-8.3 HD2 ARG 44 - QE MET 83 far 0 76 0 - 8.9-10.5 Violated in 0 structures by 0.00 A. Peak 1642 from c13no.peaks (3.05, 1.77, 15.66 ppm; 4.40 A increased from 3.91 A): 1 out of 3 assignments used, quality = 0.80: HD2 ARG 78 + QE MET 83 OK 80 92 90 97 3.4-4.5 3.9/1645=71...(7) HD3 ARG 66 - QE MET 83 far 0 97 0 - 9.8-11.7 HB3 PHE 47 - QE MET 83 far 0 95 0 - 10.0-12.0 Violated in 1 structures by 0.01 A. Peak 1643 from c13no.peaks (4.36, 1.77, 15.66 ppm; 3.63 A): 1 out of 1 assignment used, quality = 0.83: HA PRO 75 + QE MET 83 OK 83 99 100 84 1.7-1.9 3.6/1641=40...(5) Violated in 0 structures by 0.00 A. Peak 1644 from c13no.peaks (4.45, 1.77, 15.66 ppm; 5.49 A increased from 4.39 A): 3 out of 4 assignments used, quality = 0.95: HA SER 79 + QE MET 83 OK 83 100 98 85 4.6-5.6 3.6/1650=64, 3.0/1034=38 HA VAL 77 + QE MET 83 OK 61 76 83 98 4.8-5.8 3.2/1730=72, 3.0/1018=68...(4) HB2 SER 79 + QE MET 83 OK 25 100 33 78 5.1-6.8 4.1/1650=59, 3.6/1034=34 HA GLU 41 - QE MET 83 far 0 87 0 - 9.4-12.2 Violated in 0 structures by 0.00 A. Peak 1645 from c13no.peaks (1.53, 1.77, 15.66 ppm; 3.02 A increased from 2.84 A): 1 out of 4 assignments used, quality = 0.79: HB3 ARG 78 + QE MET 83 OK 79 100 88 91 2.2-3.2 1729/1730=27...(11) HG3 ARG 70 - QE MET 83 far 0 100 0 - 6.0-6.9 HB3 LEU 68 - QE MET 83 far 0 89 0 - 9.6-11.4 Violated in 2 structures by 0.02 A. Peak 1646 from c13no.peaks (7.86, 1.77, 15.66 ppm; 5.50 A increased from 4.61 A): 1 out of 3 assignments used, quality = 0.24: H GLN 82 + QE MET 83 OK 24 92 28 95 5.3-5.8 347/1648=83, 1061/4.1=65...(4) H GLU 85 - QE MET 83 far 0 99 0 - 5.7-6.4 HE21 GLN 71 - QE MET 83 far 0 100 0 - 9.7-11.3 Violated in 16 structures by 0.13 A. Peak 1647 from c13no.peaks (8.04, 1.77, 15.66 ppm; 3.59 A): 2 out of 2 assignments used, quality = 0.90: H ARG 78 + QE MET 83 OK 85 87 100 98 2.2-3.4 1025=62, 1026/1645=48...(11) H LEU 84 + QE MET 83 OK 32 100 33 98 3.5-4.0 1078/8124=51...(9) Violated in 0 structures by 0.00 A. Peak 1648 from c13no.peaks (8.26, 1.77, 15.66 ppm; 4.03 A increased from 3.79 A): 1 out of 1 assignment used, quality = 0.93: H MET 83 + QE MET 83 OK 93 93 100 100 3.6-4.0 3.0/8130=57, 4.0/8124=53...(13) Violated in 0 structures by 0.00 A. Peak 1649 from c13no.peaks (8.71, 1.77, 15.66 ppm; 4.70 A): 0 out of 1 assignment used, quality = 0.00: H GLU 81 - QE MET 83 far 0 100 0 - 6.3-6.7 Violated in 20 structures by 1.75 A. Peak 1650 from c13no.peaks (9.11, 1.77, 15.66 ppm; 5.50 A increased from 5.07 A): 1 out of 1 assignment used, quality = 0.42: H LYS 80 + QE MET 83 OK 42 81 93 56 4.9-5.7 3.6/1644=32, 4.6/1034=29 Violated in 1 structures by 0.01 A. Peak 1651 from c13no.peaks (7.19, 1.61, 18.28 ppm; 3.78 A): 0 out of 2 assignments used, quality = 0.00: HD1 TRP 72 - QB ALA 43 far 0 98 0 - 4.2-5.6 HZ PHE 47 - QB ALA 43 far 0 99 0 - 7.5-8.1 Violated in 20 structures by 1.27 A. Peak 1652 from c13no.peaks (7.35, 1.61, 18.28 ppm; 4.03 A increased from 3.80 A): 1 out of 3 assignments used, quality = 0.94: H TRP 72 + QB ALA 43 OK 94 98 100 96 2.7-4.1 3.0/1632=60...(6) QE PHE 47 - QB ALA 43 far 0 93 0 - 6.0-6.6 HZ2 TRP 72 - QB ALA 43 far 0 97 0 - 7.1-8.4 Violated in 4 structures by 0.00 A. Peak 1653 from c13no.peaks (7.57, 1.61, 18.28 ppm; 5.05 A increased from 4.49 A): 1 out of 2 assignments used, quality = 0.63: H ARG 46 + QB ALA 43 OK 63 65 100 96 4.4-4.9 ~1584=51, 2532/1633=49...(7) H LEU 87 - QB ALA 43 far 0 100 0 - 9.2-10.6 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 3 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 0 100 0 - 3.1-6.2 H ALA 42 - QB ALA 43 far 0 97 0 - 4.1-4.6 Violated in 0 structures by 0.00 A. Peak 1655 from c13no.peaks (8.44, 1.61, 18.28 ppm; 3.53 A): 1 out of 1 assignment used, quality = 0.97: H ARG 44 + QB ALA 43 OK 97 97 100 100 2.3-2.8 716=100, 121/2.9=54...(6) Violated in 0 structures by 0.00 A. Peak 1656 from c13no.peaks (6.91, 1.25, 18.25 ppm; 3.59 A): 2 out of 10 assignments used, quality = 0.89: HZ PHE 92 + QB ALA 116 OK 73 76 100 97 1.5-1.7 176=57, 2.2/162=54...(9) HE22 GLN 59 + QB ALA 116 OK 59 100 60 99 2.2-4.0 1.7/850=69, 856=69...(8) QD PHE 92 - QB ALA 116 far 0 100 0 - 3.8-4.1 H LEU 96 - QB ALA 116 far 0 83 0 - 5.4-7.7 H PHE 50 - QB ALA 416 far 0 83 0 - 6.4-10.3 QD PHE 92 - QB ALA 416 far 0 100 0 - 7.3-8.3 HE22 GLN 59 - QB ALA 416 far 0 100 0 - 8.4-9.7 HZ PHE 92 - QB ALA 416 far 0 76 0 - 8.7-9.6 HE22 GLN 107 - QB ALA 116 far 0 92 0 - 9.1-10.4 H LEU 96 - QB ALA 416 far 0 83 0 - 9.6-10.7 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 5 assignments used, quality = 0.78: QE PHE 92 + QB ALA 116 OK 78 78 100 100 1.9-2.7 2.2/176=73, 3893/2.1=73...(13) QD PHE 50 - QB ALA 416 far 17 100 18 - 3.7-6.3 QE PHE 92 - QB ALA 416 far 0 78 0 - 7.4-8.1 QD PHE 50 - QB ALA 116 far 0 100 0 - 8.4-9.5 HD2 HIS 51 - QB ALA 416 far 0 97 0 - 9.6-12.6 Violated in 0 structures by 0.00 A. Peak 1658 from c13no.peaks (7.63, 1.25, 18.25 ppm; 4.17 A): 2 out of 9 assignments used, quality = 0.99: HE21 GLN 59 + QB ALA 116 OK 99 99 100 100 1.8-3.4 850=97, 1.7/856=79...(6) HE21 GLN 64 + QB ALA 416 OK 39 68 85 67 1.7-4.3 914/8138=42, 188/1661=23...(5) H GLY 57 - QB ALA 416 far 0 97 0 - 4.6-8.1 H ALA 95 - QB ALA 116 far 0 96 0 - 6.2-7.5 H LEU 122 - QB ALA 116 far 0 85 0 - 7.2-7.8 HE21 GLN 59 - QB ALA 416 far 0 99 0 - 7.3-9.5 H ALA 95 - QB ALA 416 far 0 96 0 - 8.5-9.8 HE21 GLN 101 - QB ALA 116 far 0 100 0 - 8.5-10.5 H GLY 57 - QB ALA 116 far 0 97 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 1659 from c13no.peaks (7.77, 1.25, 18.25 ppm; 3.16 A): 1 out of 5 assignments used, quality = 0.94: H ALA 117 + QB ALA 116 OK 94 95 100 99 2.3-2.8 1294=94, 533/1662=49...(8) H ALA 61 - QB ALA 416 far 0 90 0 - 4.1-4.9 H ALA 61 - QB ALA 116 far 0 90 0 - 7.4-8.7 H GLY 94 - QB ALA 116 far 0 100 0 - 7.5-8.7 H GLU 90 - QB ALA 116 far 0 68 0 - 9.0-9.6 Violated in 0 structures by 0.00 A. Peak 1660 from c13no.peaks (7.91, 1.25, 18.25 ppm; 4.84 A increased from 3.87 A): 1 out of 2 assignments used, quality = 0.98: H VAL 119 + QB ALA 116 OK 98 100 100 98 4.2-4.8 584/2.1=96, 582/162=43 H GLN 91 - QB ALA 116 far 0 96 0 - 9.2-9.7 Violated in 0 structures by 0.00 A. Peak 1661 from c13no.peaks (8.12, 1.25, 18.25 ppm; 4.82 A): 0 out of 4 assignments used, quality = 0.00: H GLN 64 - QB ALA 416 poor 13 93 50 28 2.8-6.1 2244/1622=11...(4) H LEU 62 - QB ALA 416 far 0 100 0 - 5.1-6.3 H LEU 93 - QB ALA 116 far 0 85 0 - 6.2-7.1 H LEU 62 - QB ALA 116 far 0 100 0 - 6.8-7.8 Violated in 15 structures by 0.24 A. Peak 1662 from c13no.peaks (8.51, 1.25, 18.25 ppm; 2.85 A): 1 out of 6 assignments used, quality = 0.98: H ALA 116 + QB ALA 116 OK 98 100 100 98 2.0-2.1 2.9=92, 533/1294=39...(9) H GLN 59 - QB ALA 116 far 0 92 0 - 4.4-5.7 H GLN 59 - QB ALA 416 far 0 92 0 - 5.5-7.1 H LEU 68 - QB ALA 416 far 0 99 0 - 7.4-10.8 H GLN 101 - QB ALA 116 far 0 99 0 - 8.2-10.3 H LEU 89 - QB ALA 116 far 0 100 0 - 8.3-9.4 Violated in 0 structures by 0.00 A. Peak 1663 from c13no.peaks (8.93, 1.25, 18.25 ppm; 5.50 A increased from 4.73 A): 1 out of 2 assignments used, quality = 0.92: H GLU 113 + QB ALA 116 OK 92 100 93 100 4.6-5.6 1271=97, 3.0/1623=92...(8) H GLY 110 - QB ALA 116 far 0 96 0 - 8.0-8.7 Violated in 2 structures by 0.01 A. Peak 1664 from c13no.peaks (6.56, 1.89, 19.36 ppm; 3.37 A): 0 out of 2 assignments used, quality = 0.00: QE TYR 52 - QB ALA 61 far 0 76 0 - 7.2-8.8 QE TYR 52 - QB ALA 361 far 0 76 0 - 8.3-10.6 Violated in 20 structures by 4.18 A. Peak 1665 from c13no.peaks (6.84, 1.89, 19.36 ppm; 3.33 A): 0 out of 2 assignments used, quality = 0.00: QD TYR 52 - QB ALA 61 far 0 81 0 - 5.5-7.1 QD TYR 52 - QB ALA 361 far 0 81 0 - 8.7-10.7 Violated in 20 structures by 3.18 A. Peak 1666 from c13no.peaks (7.04, 1.89, 19.36 ppm; 3.55 A): 1 out of 4 assignments used, quality = 0.78: QD PHE 50 + QB ALA 61 OK 78 78 100 99 1.8-2.4 2.2/266=69, 277=68...(11) QE PHE 92 - QB ALA 61 far 0 100 0 - 5.9-7.0 QE PHE 92 - QB ALA 361 far 0 100 0 - 5.9-6.2 HD2 HIS 51 - QB ALA 61 far 0 98 0 - 7.4-9.4 Violated in 0 structures by 0.00 A. Peak 1667 from c13no.peaks (7.32, 1.89, 19.36 ppm; 3.46 A): 1 out of 2 assignments used, quality = 0.61: QE PHE 50 + QB ALA 61 OK 61 68 93 97 2.8-3.6 266=65, 2.2/1666=63...(9) QE PHE 50 - QB ALA 361 far 0 68 0 - 9.2-10.8 Violated in 1 structures by 0.01 A. Peak 1668 from c13no.peaks (7.37, 1.89, 19.36 ppm; 3.53 A): 0 out of 3 assignments used, quality = 0.00: QE PHE 47 - QB ALA 61 far 0 100 0 - 5.0-5.9 H GLU 67 - QB ALA 61 far 0 93 0 - 6.9-7.7 HH2 TRP 72 - QB ALA 61 far 0 73 0 - 9.8-11.5 Violated in 20 structures by 1.65 A. Peak 1669 from c13no.peaks (7.81, 1.89, 19.36 ppm; 3.00 A): 1 out of 4 assignments used, quality = 0.89: H ALA 61 + QB ALA 61 OK 89 89 100 100 2.0-2.3 2.9=100 H GLU 114 - QB ALA 361 far 0 76 0 - 8.5-9.9 H LEU 118 - QB ALA 361 far 0 65 0 - 8.9-10.1 H ALA 61 - QB ALA 361 far 0 89 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 1670 from c13no.peaks (8.12, 1.89, 19.36 ppm; 3.26 A): 1 out of 5 assignments used, quality = 1.00: H LEU 62 + QB ALA 61 OK 100 100 100 100 2.3-2.8 882=99, 177/2.9=54...(14) H GLN 64 - QB ALA 61 far 0 100 0 - 4.1-4.6 H LEU 93 - QB ALA 61 far 0 98 0 - 5.6-7.1 H LEU 45 - QB ALA 61 far 0 93 0 - 9.5-10.8 H LEU 62 - QB ALA 361 far 0 100 0 - 9.5-9.9 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 3 assignments used, quality = 0.94: H GLU 60 + QB ALA 61 OK 94 95 100 100 4.4-4.6 172/2.9=87, 2250/1607=66...(5) H CYS 69 - QB ALA 61 far 0 100 0 - 6.8-7.9 H GLU 60 - QB ALA 361 far 0 95 0 - 7.5-8.7 Violated in 0 structures by 0.00 A. Peak 1672 from c13no.peaks (8.47, 1.89, 19.36 ppm; 4.32 A): 0 out of 4 assignments used, quality = 0.00: H GLN 59 - QB ALA 61 far 0 83 0 - 5.3-5.9 H GLN 59 - QB ALA 361 far 0 83 0 - 6.4-8.0 H GLU 53 - QB ALA 61 far 0 78 0 - 7.4-8.4 H GLN 101 - QB ALA 61 far 0 65 0 - 9.5-12.0 Violated in 20 structures by 1.03 A. Peak 1673 from c13no.peaks (6.92, 0.90, 19.22 ppm; 4.64 A): 0 out of 4 assignments used, quality = 0.00: H LEU 96 - QG2 ILE 100 far 0 98 0 - 5.3-7.2 HE22 GLN 59 - QG2 ILE 100 far 0 96 0 - 5.6-8.6 HE22 GLN 107 - QG2 ILE 100 far 0 68 0 - 6.9-9.2 QD PHE 92 - QG2 ILE 100 far 0 99 0 - 7.7-9.9 Violated in 20 structures by 1.24 A. Peak 1674 from c13no.peaks (7.37, 0.90, 19.22 ppm; 3.85 A): 1 out of 2 assignments used, quality = 0.96: H ILE 100 + QG2 ILE 100 OK 96 96 100 100 2.9-3.7 4.0=88, 3.0/422=72...(12) H ARG 103 - QG2 ILE 100 far 0 89 0 - 4.5-5.1 Violated in 0 structures by 0.00 A. Peak 1675 from c13no.peaks (7.64, 0.90, 19.22 ppm; 5.30 A increased from 4.99 A): 1 out of 7 assignments used, quality = 0.29: H LEU 122 + QG2 ILE 100 OK 29 99 83 35 3.3-5.8 593/1302=20, 616/3946=18 H GLY 57 - QG2 ILE 400 far 8 78 10 - 4.9-6.3 HE21 GLN 59 - QG2 ILE 100 far 0 83 0 - 6.2-9.1 HE21 GLN 101 - QG2 ILE 100 far 0 89 0 - 6.6-7.4 H ALA 95 - QG2 ILE 100 far 0 73 0 - 7.9-9.6 HE21 GLN 64 - QG2 ILE 400 far 0 93 0 - 8.3-12.1 H GLY 57 - QG2 ILE 100 far 0 78 0 - 9.8-11.8 Violated in 4 structures by 0.06 A. Peak 1676 from c13no.peaks (7.97, 0.90, 19.22 ppm; 4.41 A): 0 out of 4 assignments used, quality = 0.00: H ARG 124 - QG2 ILE 100 far 9 63 15 - 2.7-6.3 H VAL 104 - QG2 ILE 100 far 7 99 8 - 4.4-6.0 H GLY 121 - QG2 ILE 100 far 0 99 0 - 5.2-7.3 H ALA 115 - QG2 ILE 100 far 0 65 0 - 9.9-12.6 Violated in 10 structures by 0.13 A. Peak 1677 from c13no.peaks (8.51, 0.90, 19.22 ppm; 4.40 A increased from 3.91 A): 1 out of 5 assignments used, quality = 0.95: H GLN 101 + QG2 ILE 100 OK 95 95 100 100 3.8-4.2 4.3=100 H GLY 127 - QG2 ILE 100 far 0 83 0 - 7.4-11.4 H GLN 59 - QG2 ILE 100 far 0 83 0 - 7.8-10.8 H ALA 116 - QG2 ILE 100 far 0 100 0 - 7.9-11.0 H GLN 59 - QG2 ILE 400 far 0 83 0 - 9.6-11.5 Violated in 0 structures by 0.00 A. Peak 1678 from c13no.peaks (0.28, 1.41, 18.89 ppm; 4.41 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 62 - QB ALA 115 far 0 100 0 - 5.7-7.1 QD2 LEU 62 - QB ALA 415 far 0 100 0 - 6.2-7.2 Violated in 20 structures by 1.43 A. Peak 1679 from c13no.peaks (0.52, 1.41, 18.89 ppm; 3.96 A): 0 out of 1 assignment used, quality = 0.00: QD1 LEU 96 - QB ALA 115 far 0 81 0 - 4.3-5.2 Violated in 20 structures by 1.00 A. Peak 1680 from c13no.peaks (0.76, 1.41, 18.89 ppm; 2.89 A): 1 out of 4 assignments used, quality = 0.52: QD2 LEU 89 + QB ALA 115 OK 52 65 100 79 1.7-2.8 1287/2.9=31...(9) QD1 LEU 65 - QB ALA 115 far 0 97 0 - 5.5-6.5 QD1 LEU 65 - QB ALA 415 far 0 97 0 - 8.7-9.9 QD1 LEU 87 - QB ALA 115 far 0 71 0 - 9.0-9.6 Violated in 0 structures by 0.00 A. Peak 1681 from c13no.peaks (0.89, 1.41, 18.89 ppm; 3.55 A increased from 3.16 A): 1 out of 10 assignments used, quality = 0.31: QQG VAL 104 + QB ALA 115 OK 31 78 98 41 2.4-3.6 3580/1688=23...(3) QD2 LEU 118 - QB ALA 115 far 0 81 0 - 4.6-4.9 QG1 VAL 88 - QB ALA 115 far 0 95 0 - 5.0-5.6 QD1 LEU 122 - QB ALA 115 far 0 71 0 - 5.5-7.0 QD2 LEU 86 - QB ALA 115 far 0 100 0 - 7.0-8.1 QD2 LEU 122 - QB ALA 115 far 0 68 0 - 7.3-9.0 QG2 ILE 100 - QB ALA 115 far 0 99 0 - 7.4-9.2 QD1 ILE 100 - QB ALA 115 far 0 93 0 - 7.6-8.8 HB3 LEU 96 - QB ALA 115 far 0 68 0 - 8.1-9.2 QG1 VAL 88 - QB ALA 415 far 0 95 0 - 8.3-9.3 Violated in 1 structures by 0.01 A. Peak 1682 from c13no.peaks (1.75, 1.41, 18.89 ppm; 3.62 A): 2 out of 9 assignments used, quality = 1.00: HG3 PRO 109 + QB ALA 115 OK 100 100 100 100 1.9-2.4 1.8/1685=77, 2.3/1683=68...(17) HG LEU 89 + QB ALA 115 OK 22 89 28 89 3.2-5.2 2.1/1680=84, ~1287=28 HB2 LEU 62 - QB ALA 115 far 0 100 0 - 5.8-6.8 HB2 ARG 108 - QB ALA 115 far 0 92 0 - 7.3-8.5 HB2 LEU 62 - QB ALA 415 far 0 100 0 - 8.3-9.5 HB2 LEU 86 - QB ALA 115 far 0 90 0 - 8.4-9.5 HG3 ARG 103 - QB ALA 115 far 0 100 0 - 9.1-11.3 HG3 ARG 123 - QB ALA 115 far 0 100 0 - 9.4-12.8 QB LEU 84 - QB ALA 115 far 0 99 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 1683 from c13no.peaks (1.91, 1.41, 18.89 ppm; 3.49 A): 1 out of 9 assignments used, quality = 0.73: HB3 PRO 109 + QB ALA 115 OK 73 73 100 100 2.9-3.5 2.3/1685=64, 1283/2.9=53...(15) HB2 LEU 93 - QB ALA 115 far 2 83 3 - 3.6-4.9 HG LEU 118 - QB ALA 115 far 0 73 0 - 3.6-4.2 HB3 PRO 112 - QB ALA 115 far 0 100 0 - 4.1-4.6 HB3 GLU 113 - QB ALA 115 far 0 99 0 - 6.1-6.8 QB ALA 61 - QB ALA 115 far 0 89 0 - 6.8-8.0 HG LEU 122 - QB ALA 115 far 0 73 0 - 7.8-9.5 QB ALA 61 - QB ALA 415 far 0 89 0 - 8.3-8.7 HB3 ARG 103 - QB ALA 115 far 0 99 0 - 8.8-10.8 Violated in 7 structures by 0.02 A. Peak 1684 from c13no.peaks (1.99, 1.41, 18.89 ppm; 3.94 A increased from 3.50 A): 2 out of 7 assignments used, quality = 1.00: HB2 PRO 109 + QB ALA 115 OK 100 100 100 100 3.2-3.9 1.8/1683=86, 2.3/1685=77...(15) HG LEU 93 + QB ALA 115 OK 59 100 70 84 2.1-4.1 ~3278=45, 3284/1687=31...(5) HB VAL 104 - QB ALA 115 far 2 60 3 - 4.0-5.9 HB3 GLU 60 - QB ALA 415 far 0 97 0 - 5.7-7.9 HB2 GLU 113 - QB ALA 115 far 0 78 0 - 5.7-6.1 HB2 ARG 103 - QB ALA 115 far 0 100 0 - 8.0-9.5 QB ARG 123 - QB ALA 115 far 0 81 0 - 8.9-11.1 Violated in 0 structures by 0.00 A. Peak 1685 from c13no.peaks (2.12, 1.41, 18.89 ppm; 3.47 A): 1 out of 12 assignments used, quality = 0.96: HG2 PRO 109 + QB ALA 115 OK 96 97 100 100 2.5-3.1 2.3/1683=63, 1.8/1682=56...(14) QB GLU 114 - QB ALA 115 far 0 100 0 - 3.8-4.1 HB2 LEU 118 - QB ALA 115 far 0 100 0 - 3.9-5.3 HB2 PRO 112 - QB ALA 115 far 0 85 0 - 4.3-4.9 QG GLU 90 - QB ALA 115 far 0 76 0 - 5.3-7.2 QB GLN 59 - QB ALA 115 far 0 99 0 - 5.4-6.5 QB GLN 59 - QB ALA 415 far 0 99 0 - 6.9-7.6 QB GLN 105 - QB ALA 115 far 0 78 0 - 6.9-8.1 HB2 GLU 60 - QB ALA 415 far 0 98 0 - 7.1-8.1 HB3 GLN 64 - QB ALA 415 far 0 73 0 - 7.2-8.6 QB GLU 67 - QB ALA 415 far 0 100 0 - 7.3-10.9 QB GLU 85 - QB ALA 115 far 0 99 0 - 7.3-8.8 Violated in 0 structures by 0.00 A. Peak 1686 from c13no.peaks (3.65, 1.41, 18.89 ppm; 4.70 A increased from 4.43 A): 1 out of 1 assignment used, quality = 0.93: HD2 PRO 109 + QB ALA 115 OK 93 93 100 100 3.9-4.5 2.3/1685=94, 3.0/1683=85...(15) Violated in 0 structures by 0.00 A. Peak 1687 from c13no.peaks (6.92, 1.41, 18.89 ppm; 3.62 A): 1 out of 5 assignments used, quality = 0.98: QD PHE 92 + QB ALA 115 OK 98 100 100 99 2.2-2.9 145=72, 2.2/1688=65...(12) HE22 GLN 59 - QB ALA 115 far 0 99 0 - 4.9-5.9 H LEU 96 - QB ALA 115 far 0 95 0 - 6.3-7.4 HE22 GLN 107 - QB ALA 115 far 0 78 0 - 6.7-8.7 QD PHE 92 - QB ALA 415 far 0 100 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 1688 from c13no.peaks (7.05, 1.41, 18.89 ppm; 3.71 A): 1 out of 4 assignments used, quality = 0.99: QE PHE 92 + QB ALA 115 OK 99 100 100 99 2.7-3.4 180=81, 2.2/1687=70...(10) QD PHE 50 - QB ALA 415 far 0 71 0 - 8.0-9.9 QD PHE 50 - QB ALA 115 far 0 71 0 - 8.3-9.9 QE PHE 92 - QB ALA 415 far 0 100 0 - 9.3-10.4 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): 1 out of 5 assignments used, quality = 0.96: H GLU 114 + QB ALA 115 OK 96 97 100 99 3.9-4.2 534/2.9=80, 535/1270=46...(10) H LEU 118 - QB ALA 115 far 2 92 3 - 4.3-4.8 H ALA 61 - QB ALA 415 far 0 60 0 - 8.2-8.8 H ALA 61 - QB ALA 115 far 0 60 0 - 8.3-9.1 H ARG 123 - QB ALA 115 far 0 93 0 - 9.3-11.0 Violated in 1 structures by 0.00 A. Peak 1690 from c13no.peaks (7.96, 1.41, 18.89 ppm; 3.07 A): 1 out of 4 assignments used, quality = 0.99: H ALA 115 + QB ALA 115 OK 99 99 100 100 2.0-2.1 2.9=100 H VAL 104 - QB ALA 115 far 0 97 0 - 6.4-7.7 H GLY 121 - QB ALA 115 far 0 97 0 - 7.5-8.3 H GLY 128 - QB ALA 115 far 0 92 0 - 9.2-19.7 Violated in 0 structures by 0.00 A. Peak 1691 from c13no.peaks (8.50, 1.41, 18.89 ppm; 3.39 A): 1 out of 5 assignments used, quality = 1.00: H ALA 116 + QB ALA 115 OK 100 100 100 100 2.3-2.7 982=100, 565/2.9=57...(11) H LEU 89 - QB ALA 115 far 0 100 0 - 5.7-6.3 H GLN 59 - QB ALA 115 far 0 95 0 - 7.0-7.7 H GLN 59 - QB ALA 415 far 0 95 0 - 8.4-10.2 H GLN 101 - QB ALA 115 far 0 99 0 - 8.5-9.3 Violated in 0 structures by 0.00 A. Peak 1692 from c13no.peaks (8.94, 1.41, 18.89 ppm; 4.96 A): 2 out of 3 assignments used, quality = 1.00: H GLU 113 + QB ALA 115 OK 99 99 100 100 4.0-4.7 1270=96, 3.5/3742=81...(8) H GLY 110 + QB ALA 115 OK 90 90 100 100 3.8-4.6 4.1/1683=75...(7) H VAL 88 - QB ALA 115 far 0 71 0 - 8.0-8.7 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 11 assignments used, quality = 0.99: H ALA 116 + QB ALA 117 OK 99 100 100 100 4.1-4.5 533/1695=92, 1662/4.6=63...(7) H ALA 116 - QB ALA 363 poor 8 63 50 24 2.8-5.0 2446/1696=15, 983=10 H GLN 59 - QB ALA 363 far 0 45 0 - 5.3-7.9 H LEU 89 - QB ALA 363 far 0 64 0 - 6.3-7.2 H GLY 127 - QB ALA 117 far 0 81 0 - 6.5-18.2 H LEU 68 - QB ALA 63 far 0 64 0 - 6.5-7.4 H GLN 59 - QB ALA 63 far 0 45 0 - 6.8-7.2 H LEU 68 - QB ALA 417 far 0 100 0 - 7.4-10.5 H LEU 89 - QB ALA 63 far 0 64 0 - 8.5-9.3 H GLN 59 - QB ALA 117 far 0 81 0 - 9.4-10.3 H GLN 59 - QB ALA 417 far 0 81 0 - 9.9-11.6 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 8 assignments used, quality = 0.88: H LEU 118 + QB ALA 117 OK 88 97 100 90 2.8-3.0 1304=79, 574/1695=55 H GLU 114 - QB ALA 363 far 0 55 0 - 4.0-4.6 H GLU 114 - QB ALA 117 far 0 93 0 - 4.3-5.1 H LEU 118 - QB ALA 363 far 0 59 0 - 5.9-8.0 H GLU 85 - QB ALA 363 far 0 31 0 - 8.0-10.9 HE21 GLN 71 - QB ALA 417 far 0 83 0 - 8.1-11.7 HE21 GLN 71 - QB ALA 63 far 0 46 0 - 9.0-10.4 H GLU 85 - QB ALA 63 far 0 31 0 - 9.6-11.0 Violated in 2 structures by 0.00 A. Peak 1695 from c13no.peaks (7.76, 1.52, 18.31 ppm; 2.59 A): 1 out of 8 assignments used, quality = 0.97: H ALA 117 + QB ALA 117 OK 97 100 100 97 2.0-2.2 1296=91, 574/1694=37...(6) H ALA 117 - QB ALA 363 far 0 63 0 - 3.9-5.9 H ALA 61 - QB ALA 63 far 0 40 0 - 4.7-5.1 H ALA 61 - QB ALA 363 far 0 40 0 - 7.4-8.8 H ALA 61 - QB ALA 417 far 0 73 0 - 7.5-8.4 H GLU 90 - QB ALA 363 far 0 49 0 - 7.8-8.4 H GLY 94 - QB ALA 363 far 0 59 0 - 8.4-9.8 H GLY 94 - QB ALA 63 far 0 59 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 1696 from c13no.peaks (3.82, 1.55, 18.36 ppm; 4.25 A): 1 out of 24 assignments used, quality = 0.40: HA GLU 113 + QB ALA 363 OK 40 87 100 46 1.8-2.3 3.9/3841=44, 2446/983=3 HD3 PRO 112 - QB ALA 363 lone 6 97 50 12 3.9-5.1 ~897=12 QA GLY 128 - QB ALA 117 far 1 43 3 - 2.3-15.2 HA GLU 113 - QB ALA 117 far 0 49 0 - 4.7-5.3 HA ARG 66 - QB ALA 63 far 0 90 0 - 6.7-7.4 HD2 PRO 126 - QB ALA 117 far 0 62 0 - 6.9-15.3 HA VAL 104 - QB ALA 117 far 0 48 0 - 7.0-8.2 QA GLY 128 - QB ALA 363 far 0 78 0 - 7.3-19.1 HD3 PRO 58 - QB ALA 363 far 0 100 0 - 7.4-10.0 HA ARG 66 - QB ALA 363 far 0 90 0 - 8.2-10.8 HA2 GLY 110 - QB ALA 363 far 0 100 0 - 8.3-9.4 HD3 PRO 58 - QB ALA 63 far 0 100 0 - 8.3-9.7 HA GLU 81 - QB ALA 363 far 0 89 0 - 8.3-12.1 HA2 GLY 110 - QB ALA 117 far 0 64 0 - 8.5-10.0 HD3 PRO 112 - QB ALA 63 far 0 97 0 - 8.5-9.5 HD3 PRO 112 - QB ALA 117 far 0 59 0 - 8.9-9.5 HA ARG 48 - QB ALA 63 far 0 87 0 - 9.0-10.7 HA GLU 113 - QB ALA 63 far 0 87 0 - 9.2-10.0 HA GLU 81 - QB ALA 63 far 0 89 0 - 9.2-11.1 HA ARG 48 - QB ALA 417 far 0 49 0 - 9.6-13.6 HD3 PRO 58 - QB ALA 417 far 0 64 0 - 9.7-12.3 HA ARG 66 - QB ALA 417 far 0 52 0 - 9.9-13.0 HA3 GLY 94 - QB ALA 363 far 0 63 0 - 10.0-11.6 HA VAL 104 - QB ALA 363 far 0 85 0 - 10.0-12.0 Violated in 0 structures by 0.00 A. Peak 1697 from c13no.peaks (8.13, 1.55, 18.36 ppm; 2.97 A): 1 out of 9 assignments used, quality = 0.96: H GLN 64 + QB ALA 63 OK 96 99 100 97 2.1-2.5 911=88, 180/2.9=44...(6) H LEU 62 - QB ALA 63 far 0 92 0 - 4.5-4.7 H GLN 64 - QB ALA 417 far 0 62 0 - 5.2-7.3 H LEU 62 - QB ALA 363 far 0 92 0 - 6.0-7.1 H LEU 93 - QB ALA 363 far 0 100 0 - 6.7-7.9 H GLN 64 - QB ALA 363 far 0 99 0 - 8.6-9.3 H LEU 62 - QB ALA 417 far 0 54 0 - 8.6-9.3 H LEU 93 - QB ALA 117 far 0 64 0 - 9.1-10.0 H LEU 93 - QB ALA 63 far 0 100 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 1698 from c13no.peaks (8.65, 1.55, 18.36 ppm; 4.25 A increased from 4.00 A): 1 out of 6 assignments used, quality = 0.79: H LEU 65 + QB ALA 63 OK 79 81 100 98 4.0-4.2 181/1697=78, 934=75...(4) H ARG 66 - QB ALA 63 far 0 68 0 - 4.6-5.3 H LEU 65 - QB ALA 417 far 0 45 0 - 6.9-9.0 H ARG 66 - QB ALA 417 far 0 36 0 - 7.9-10.8 H ARG 66 - QB ALA 363 far 0 68 0 - 8.1-9.6 H LEU 65 - QB ALA 363 far 0 81 0 - 8.6-9.3 Violated in 1 structures by 0.00 A. Peak 1699 from c13no.peaks (7.75, 1.55, 18.36 ppm; 2.64 A): 2 out of 10 assignments used, quality = 0.84: H ALA 63 + QB ALA 63 OK 65 73 100 88 2.0-2.3 2.9=73, 180/1697=30...(6) H ALA 117 + QB ALA 117 OK 55 61 100 90 2.0-2.2 2.9=73, 574/3.6=30...(6) H ALA 117 - QB ALA 363 far 0 99 0 - 3.9-5.9 H ALA 63 - QB ALA 363 far 0 73 0 - 6.4-7.1 H HIS 51 - QB ALA 417 far 0 35 0 - 6.9-10.8 H ALA 63 - QB ALA 417 far 0 40 0 - 7.3-8.2 H GLU 90 - QB ALA 363 far 0 100 0 - 7.8-8.4 H HIS 51 - QB ALA 63 far 0 65 0 - 8.2-11.0 H GLY 94 - QB ALA 363 far 0 76 0 - 8.4-9.8 H GLY 94 - QB ALA 63 far 0 76 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 1705 from c13no.peaks (7.32, 1.43, 19.52 ppm; 4.38 A): 0 out of 0 assignments used, quality = 0.00: Peak 1706 from c13no.peaks (7.39, 1.43, 19.52 ppm; 4.30 A): 0 out of 0 assignments used, quality = 0.00: Peak 1707 from c13no.peaks (7.72, 1.43, 19.52 ppm; 3.50 A): 1 out of 3 assignments used, quality = 1.00: H THR 56 + QB ALA 55 OK 100 100 100 100 2.7-3.1 817=97, 153/2.9=49...(6) H HIS 51 - QB ALA 55 far 0 99 0 - 8.4-10.9 H THR 56 - QB ALA 355 far 0 100 0 - 9.5-11.6 Violated in 0 structures by 0.00 A. Peak 1708 from c13no.peaks (8.42, 1.43, 19.52 ppm; 3.16 A): 1 out of 6 assignments used, quality = 0.81: H ALA 55 + QB ALA 55 OK 81 81 100 100 2.2-2.4 2.9=100 H GLU 54 - QB ALA 55 far 0 90 0 - 3.9-4.3 H GLU 53 - QB ALA 55 far 0 65 0 - 5.3-5.9 H GLU 53 - QB ALA 355 far 0 65 0 - 7.9-11.2 H GLU 54 - QB ALA 355 far 0 90 0 - 8.1-10.9 H ALA 55 - QB ALA 355 far 0 81 0 - 9.3-11.7 Violated in 0 structures by 0.00 A. Peak 1709 from c13no.peaks (1.96, 1.43, 19.52 ppm; 4.21 A increased from 3.54 A): 1 out of 11 assignments used, quality = 0.73: QB ARG 123 + QB ALA 355 OK 73 97 95 79 1.8-4.3 2.5/8150=63, ~810=19...(5) HG LEU 122 - QB ALA 355 far 9 60 15 - 3.9-9.2 HB2 GLU 53 - QB ALA 55 far 2 97 3 - 4.2-6.0 HB3 GLU 125 - QB ALA 355 far 0 63 0 - 5.0-10.3 HB VAL 104 - QB ALA 355 far 0 100 0 - 5.6-9.2 HB3 GLN 101 - QB ALA 355 far 0 95 0 - 6.8-8.0 HB3 PRO 126 - QB ALA 355 far 0 87 0 - 7.0-13.6 HG LEU 118 - QB ALA 355 far 0 60 0 - 7.6-12.0 HB2 GLU 53 - QB ALA 355 far 0 97 0 - 7.9-11.6 HB3 PRO 98 - QB ALA 355 far 0 71 0 - 8.2-10.7 HB2 PRO 109 - QB ALA 355 far 0 65 0 - 9.8-14.6 Violated in 5 structures by 0.02 A. Peak 1710 from c13no.peaks (2.14, 1.43, 19.52 ppm; 3.51 A): 0 out of 4 assignments used, quality = 0.00: QG GLU 53 - QB ALA 55 far 0 99 0 - 3.8-5.3 HB2 LEU 118 - QB ALA 355 far 0 73 0 - 6.2-10.3 HB2 GLU 60 - QB ALA 55 far 0 85 0 - 6.8-8.4 QG GLU 53 - QB ALA 355 far 0 99 0 - 8.0-11.3 Violated in 20 structures by 1.20 A. Peak 1711 from c13no.peaks (0.59, 1.61, 20.52 ppm; 4.09 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 65 - QB ALA 95 far 0 99 0 - 4.8-6.7 QD2 LEU 65 - QB ALA 395 far 0 99 0 - 8.6-10.4 Violated in 20 structures by 2.08 A. Peak 1712 from c13no.peaks (0.76, 1.61, 20.52 ppm; 3.86 A): 0 out of 3 assignments used, quality = 0.00: QD1 LEU 65 - QB ALA 95 far 5 98 5 - 3.9-5.6 QD2 LEU 89 - QB ALA 95 far 0 71 0 - 5.6-7.4 QD1 LEU 65 - QB ALA 395 far 0 98 0 - 8.4-9.6 Violated in 20 structures by 0.98 A. Peak 1713 from c13no.peaks (2.79, 1.61, 20.52 ppm; 3.93 A increased from 3.70 A): 1 out of 4 assignments used, quality = 0.97: QB TYR 52 + QB ALA 95 OK 97 100 100 98 2.1-3.9 2059=74, 2.1/246=63...(8) QB TYR 52 - QB ALA 395 far 0 100 0 - 6.2-6.9 HB2 ASP 120 - QB ALA 95 far 0 92 0 - 7.1-9.5 HB2 ASP 120 - QB ALA 395 far 0 92 0 - 8.2-10.9 Violated in 0 structures by 0.00 A. Peak 1714 from c13no.peaks (3.27, 1.61, 20.52 ppm; 4.71 A): 0 out of 3 assignments used, quality = 0.00: HB2 PHE 50 - QB ALA 95 far 0 97 0 - 6.0-6.6 HB2 PHE 50 - QB ALA 395 far 0 97 0 - 8.8-11.5 QD ARG 103 - QB ALA 95 far 0 68 0 - 9.1-11.1 Violated in 20 structures by 1.55 A. Peak 1715 from c13no.peaks (3.80, 1.61, 20.52 ppm; 4.36 A): 1 out of 12 assignments used, quality = 0.79: HD3 PRO 58 + QB ALA 95 OK 79 87 100 91 3.6-4.4 1.8/8166=68...(10) HD3 PRO 58 - QB ALA 395 far 9 87 10 - 3.7-5.1 HA3 GLY 94 - QB ALA 95 far 0 98 0 - 4.7-4.8 HA LEU 62 - QB ALA 95 far 0 90 0 - 4.9-6.9 HD2 PRO 97 - QB ALA 95 far 0 81 0 - 5.7-6.0 HA GLU 113 - QB ALA 95 far 0 100 0 - 7.9-9.2 HD3 PRO 112 - QB ALA 95 far 0 98 0 - 8.5-9.5 HA VAL 104 - QB ALA 95 far 0 100 0 - 8.6-9.8 HA LEU 62 - QB ALA 395 far 0 90 0 - 8.9-10.1 HA GLU 113 - QB ALA 395 far 0 100 0 - 9.0-10.0 HD2 PRO 97 - QB ALA 395 far 0 81 0 - 9.8-10.8 HA ARG 66 - QB ALA 95 far 0 100 0 - 10.0-12.2 Violated in 1 structures by 0.00 A. Peak 1716 from c13no.peaks (4.02, 1.61, 20.52 ppm; 3.83 A increased from 3.60 A): 1 out of 4 assignments used, quality = 0.55: HA PHE 92 + QB ALA 95 OK 55 63 95 93 3.0-4.0 3232=52, 3.0/1728=32...(9) HA GLU 90 - QB ALA 95 far 0 89 0 - 8.1-8.6 HA ILE 100 - QB ALA 95 far 0 97 0 - 8.1-9.2 HA PHE 92 - QB ALA 395 far 0 63 0 - 9.1-9.8 Violated in 2 structures by 0.01 A. Peak 1717 from c13no.peaks (4.12, 1.61, 20.52 ppm; 4.26 A): 0 out of 10 assignments used, quality = 0.00: HA TYR 52 - QB ALA 95 far 0 73 0 - 4.5-6.3 HA PHE 50 - QB ALA 95 far 0 90 0 - 6.8-7.5 HA ALA 63 - QB ALA 95 far 0 73 0 - 7.4-9.7 HA ALA 63 - QB ALA 395 far 0 73 0 - 7.6-9.6 HA TYR 52 - QB ALA 395 far 0 73 0 - 7.7-9.0 HA GLN 64 - QB ALA 95 far 0 100 0 - 9.0-11.5 HA ALA 102 - QB ALA 95 far 0 99 0 - 9.1-9.9 HD2 PRO 112 - QB ALA 95 far 0 99 0 - 9.2-10.2 HA GLN 64 - QB ALA 395 far 0 100 0 - 9.8-12.1 HA PHE 50 - QB ALA 395 far 0 90 0 - 9.9-12.0 Violated in 20 structures by 1.21 A. Peak 1718 from c13no.peaks (4.73, 1.61, 20.52 ppm; 3.68 A): 0 out of 1 assignment used, quality = 0.00: HA HIS 51 - QB ALA 95 far 0 100 0 - 5.0-6.7 Violated in 20 structures by 1.91 A. Peak 1719 from c13no.peaks (6.45, 1.61, 20.52 ppm; 4.10 A): 0 out of 2 assignments used, quality = 0.00: HE22 GLN 91 - QB ALA 95 far 12 99 13 - 3.6-6.4 HE22 GLN 91 - QB ALA 395 far 0 99 0 - 9.9-13.2 Violated in 18 structures by 0.87 A. Peak 1720 from c13no.peaks (6.70, 1.61, 20.52 ppm; 4.02 A): 0 out of 3 assignments used, quality = 0.00: HE21 GLN 91 - QB ALA 95 far 0 65 0 - 4.2-5.2 HE22 GLN 101 - QB ALA 95 far 0 93 0 - 5.3-6.6 HE22 GLN 105 - QB ALA 95 far 0 100 0 - 6.3-8.3 Violated in 20 structures by 0.47 A. Peak 1721 from c13no.peaks (6.94, 1.61, 20.52 ppm; 3.48 A): 3 out of 6 assignments used, quality = 0.98: H LEU 96 + QB ALA 95 OK 93 98 98 98 1.8-2.7 3.6=88, 452/1111=52...(6) QD PHE 92 + QB ALA 95 OK 60 68 98 91 3.0-3.5 2.2/160=47, 3.7/1716=39...(10) HE22 GLN 59 + QB ALA 95 OK 22 57 98 39 1.6-3.4 1.7/8163=15...(4) HE22 GLN 59 - QB ALA 395 far 0 57 0 - 6.3-7.9 QD PHE 92 - QB ALA 395 far 0 68 0 - 7.5-8.3 H LEU 96 - QB ALA 395 far 0 98 0 - 8.8-9.8 Violated in 0 structures by 0.00 A. Peak 1722 from c13no.peaks (7.03, 1.61, 20.52 ppm; 3.68 A increased from 3.27 A): 2 out of 5 assignments used, quality = 0.78: QE PHE 92 + QB ALA 95 OK 67 78 98 88 2.9-3.6 160=51, 167/3311=26...(9) QD PHE 50 + QB ALA 95 OK 32 100 40 80 3.4-4.5 2.2/1723=52...(6) HD2 HIS 51 - QB ALA 95 far 0 97 0 - 5.7-9.9 QE PHE 92 - QB ALA 395 far 0 78 0 - 6.2-7.1 QD PHE 50 - QB ALA 395 far 0 100 0 - 7.0-8.6 Violated in 0 structures by 0.00 A. Peak 1723 from c13no.peaks (7.31, 1.61, 20.52 ppm; 4.34 A increased from 3.86 A): 1 out of 2 assignments used, quality = 0.79: QE PHE 50 + QB ALA 95 OK 79 89 93 97 2.0-4.9 267=88, 2065/1713=42...(5) QE PHE 50 - QB ALA 395 far 0 89 0 - 6.0-7.1 Violated in 2 structures by 0.03 A. Peak 1724 from c13no.peaks (7.63, 1.61, 20.52 ppm; 3.00 A): 1 out of 10 assignments used, quality = 0.93: H ALA 95 + QB ALA 95 OK 93 93 100 100 2.0-2.2 2.9=100 HE21 GLN 59 - QB ALA 95 poor 8 97 28 31 2.3-4.3 843/1715=9, 3350/3311=8...(5) HE21 GLN 101 - QB ALA 95 far 0 99 0 - 4.7-5.7 H GLY 57 - QB ALA 395 far 0 96 0 - 5.2-6.3 HE21 GLN 59 - QB ALA 395 far 0 97 0 - 5.2-7.0 H GLY 57 - QB ALA 95 far 0 96 0 - 5.8-6.9 HE21 GLN 64 - QB ALA 395 far 0 73 0 - 6.9-9.3 HE21 GLN 64 - QB ALA 95 far 0 73 0 - 7.2-9.0 H LEU 122 - QB ALA 95 far 0 89 0 - 8.8-10.7 H ALA 95 - QB ALA 395 far 0 93 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 1725 from c13no.peaks (7.77, 1.61, 20.52 ppm; 4.58 A increased from 4.07 A): 1 out of 6 assignments used, quality = 0.99: H GLY 94 + QB ALA 95 OK 99 99 100 100 4.3-4.4 1177=95, 431/1111=87...(10) H ALA 61 - QB ALA 95 poor 16 81 65 30 2.4-5.0 2.9/3310=15, 4.6/1726=10 H ALA 61 - QB ALA 395 far 0 81 0 - 6.3-7.7 H ALA 117 - QB ALA 95 far 0 99 0 - 7.4-8.4 H GLU 90 - QB ALA 95 far 0 81 0 - 8.5-9.2 H ALA 117 - QB ALA 395 far 0 99 0 - 9.6-10.9 Violated in 0 structures by 0.00 A. Peak 1726 from c13no.peaks (8.15, 1.61, 20.52 ppm; 4.90 A): 2 out of 6 assignments used, quality = 0.97: H LEU 93 + QB ALA 95 OK 96 96 100 100 4.6-4.8 3.0/3274=77, 3.6/1716=76...(11) H LEU 62 + QB ALA 95 OK 28 68 63 67 2.9-5.3 3242/3232=26, 80/1722=19...(7) H GLN 64 - QB ALA 95 far 0 89 0 - 6.7-9.1 H LEU 62 - QB ALA 395 far 0 68 0 - 7.3-8.3 HE1 HIS 51 - QB ALA 95 far 0 96 0 - 7.8-10.3 H GLN 64 - QB ALA 395 far 0 89 0 - 7.8-10.0 Violated in 0 structures by 0.00 A. Peak 1727 from c13no.peaks (8.30, 1.61, 20.52 ppm; 3.69 A): 0 out of 2 assignments used, quality = 0.00: H TYR 52 - QB ALA 95 far 2 100 3 - 3.6-5.3 H TYR 52 - QB ALA 395 far 0 100 0 - 9.0-9.8 Violated in 20 structures by 0.88 A. Peak 1728 from c13no.peaks (9.16, 1.61, 20.52 ppm; 5.50 A increased from 5.21 A): 1 out of 1 assignment used, quality = 0.34: H PHE 92 + QB ALA 95 OK 34 98 35 100 5.3-6.0 3.0/1716=94, 426/1111=69...(10) Violated in 18 structures by 0.16 A. Peak 1729 from c13no.peaks (1.52, 0.88, 20.20 ppm; 3.38 A): 1 out of 4 assignments used, quality = 0.85: HB3 ARG 78 + QG2 VAL 77 OK 85 98 90 97 3.1-3.6 1026/1027=46...(11) HG3 ARG 70 - QG2 VAL 77 far 0 98 0 - 7.9-8.7 HB3 LYS 80 - QG2 VAL 77 far 0 81 0 - 8.3-8.8 Violated in 4 structures by 0.04 A. Peak 1730 from c13no.peaks (1.75, 0.88, 20.20 ppm; 2.96 A): 1 out of 7 assignments used, quality = 0.60: QE MET 83 + QG2 VAL 77 OK 60 73 100 82 1.8-2.8 1025/1027=37...(8) HG2 ARG 78 - QG2 VAL 77 poor 17 85 20 - 1.8-3.7 QD LYS 80 - QG2 VAL 77 far 0 99 0 - 5.6-8.0 QB LEU 84 - QG2 VAL 77 far 0 99 0 - 7.1-8.2 HG2 ARG 70 - QG2 VAL 77 far 0 100 0 - 7.2-7.7 HB2 LEU 86 - QG2 VAL 77 far 0 92 0 - 8.2-10.0 Violated in 0 structures by 0.00 A. Peak 1731 from c13no.peaks (1.99, 0.88, 20.20 ppm; 3.61 A): 0 out of 4 assignments used, quality = 0.00: QB GLU 76 - QG2 VAL 77 far 0 100 0 - 4.5-4.9 QG PRO 75 - QG2 VAL 77 far 0 99 0 - 5.4-5.9 QB GLN 82 - QG2 VAL 77 far 0 99 0 - 6.1-6.8 QB ARG 70 - QG2 VAL 77 far 0 93 0 - 6.8-8.0 Violated in 20 structures by 0.76 A. Peak 1732 from c13no.peaks (2.21, 0.88, 20.20 ppm; 2.82 A): 1 out of 3 assignments used, quality = 0.90: HB VAL 77 + QG2 VAL 77 OK 90 90 100 100 2.1-2.1 2.1=100 HB2 MET 83 - QG2 VAL 77 far 0 95 0 - 4.6-5.4 HG3 GLU 81 - QG2 VAL 77 far 0 95 0 - 9.6-10.5 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 - 7.6-9.2 HA CYS 69 - QG2 VAL 77 far 0 71 0 - 9.0-9.6 Violated in 20 structures by 4.26 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): 0 out of 3 assignments used, quality = 0.00: HD2 PRO 75 - QG2 VAL 77 far 0 99 0 - 5.6-6.2 HB3 SER 79 - QG2 VAL 77 far 0 97 0 - 7.3-7.8 HA GLN 71 - QG2 VAL 77 far 0 63 0 - 8.3-9.4 Violated in 19 structures by 0.12 A. Peak 1736 from c13no.peaks (4.20, 0.88, 20.20 ppm; 4.85 A increased from 4.31 A): 1 out of 1 assignment used, quality = 0.91: HA GLU 76 + QG2 VAL 77 OK 91 99 93 100 4.6-5.0 3.6/1737=85, 3.0/1741=77...(7) Violated in 3 structures by 0.02 A. Peak 1737 from c13no.peaks (7.79, 0.88, 20.20 ppm; 3.09 A): 1 out of 1 assignment used, quality = 0.98: H VAL 77 + QG2 VAL 77 OK 98 99 100 99 1.9-2.2 1028=57, 1016/2.1=47...(13) 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 1.9-2.1 1027=93, 295/1737=57...(15) H LEU 84 - QG2 VAL 77 far 0 99 0 - 6.3-7.1 Violated in 0 structures by 0.00 A. Peak 1739 from c13no.peaks (8.36, 0.88, 20.20 ppm; 5.50 A increased from 4.73 A): 0 out of 1 assignment used, quality = 0.00: H ARG 74 - QG2 VAL 77 far 7 98 8 - 5.5-5.9 Violated in 19 structures by 0.23 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 3.3-3.7 294/1737=76, 1007=73...(8) Violated in 0 structures by 0.00 A. Peak 1742 from c13no.peaks (0.54, -0.07, 21.49 ppm; 3.05 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 96 + QD2 LEU 96 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 LEU 96 - QD2 LEU 396 far 0 100 0 - 8.7-9.8 Violated in 0 structures by 0.00 A. Peak 1743 from c13no.peaks (0.91, -0.07, 21.49 ppm; 3.05 A): 1 out of 9 assignments used, quality = 0.96: HB3 LEU 96 + QD2 LEU 96 OK 96 98 100 98 2.0-2.4 3.1=94, 1187/1189=29...(10) QG2 ILE 100 - QD2 LEU 96 far 0 97 0 - 3.5-4.2 QD1 LEU 93 - QD2 LEU 96 far 0 73 0 - 6.4-7.1 QD1 LEU 118 - QD2 LEU 96 far 0 81 0 - 7.1-7.7 QD2 LEU 118 - QD2 LEU 96 far 0 100 0 - 7.4-8.0 QG1 VAL 88 - QD2 LEU 96 far 0 100 0 - 7.9-9.9 HB3 LEU 96 - QD2 LEU 396 far 0 98 0 - 8.9-10.3 QG1 VAL 88 - QD2 LEU 396 far 0 100 0 - 9.7-11.1 QG2 ILE 100 - QD2 LEU 396 far 0 97 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 1744 from c13no.peaks (1.10, -0.07, 21.49 ppm; 3.38 A): 1 out of 3 assignments used, quality = 1.00: QG1 VAL 119 + QD2 LEU 96 OK 100 100 100 100 2.5-3.0 3949=100, 3951/2.1=70...(12) QG1 VAL 119 - QD2 LEU 396 far 0 100 0 - 9.1-10.8 QG2 VAL 88 - QD2 LEU 96 far 0 92 0 - 9.7-11.7 Violated in 0 structures by 0.00 A. Peak 1746 from c13no.peaks (1.88, -0.07, 21.49 ppm; 3.25 A): 1 out of 7 assignments used, quality = 0.97: HG LEU 96 + QD2 LEU 96 OK 97 97 100 100 2.1-2.1 2.1=100 QB ALA 61 - QD2 LEU 96 far 0 98 0 - 5.7-8.7 QB ALA 61 - QD2 LEU 396 far 0 98 0 - 6.9-8.5 HB3 PRO 112 - QD2 LEU 96 far 0 73 0 - 8.0-9.9 HB2 ARG 124 - QD2 LEU 96 far 0 95 0 - 8.6-12.8 HG LEU 96 - QD2 LEU 396 far 0 97 0 - 8.8-11.0 HB3 PRO 109 - QD2 LEU 96 far 0 100 0 - 9.1-10.9 Violated in 0 structures by 0.00 A. Peak 1747 from c13no.peaks (2.06, -0.07, 21.49 ppm; 4.17 A): 1 out of 8 assignments used, quality = 0.91: HB3 PRO 58 + QD2 LEU 96 OK 91 93 100 97 2.0-3.7 232/240=57, 3345/3.7=47...(15) HB2 GLN 101 - QD2 LEU 96 far 0 100 0 - 4.4-5.1 HG3 GLN 101 - QD2 LEU 96 far 0 99 0 - 6.1-6.9 QB GLU 99 - QD2 LEU 96 far 0 92 0 - 6.4-7.8 HB3 PRO 58 - QD2 LEU 396 far 0 93 0 - 6.5-7.7 HB3 PRO 97 - QD2 LEU 96 far 0 68 0 - 6.6-6.8 QG PRO 126 - QD2 LEU 96 far 0 99 0 - 8.9-14.3 HB2 GLU 125 - QD2 LEU 96 far 0 100 0 - 9.5-13.4 Violated in 0 structures by 0.00 A. Peak 1748 from c13no.peaks (2.30, -0.07, 21.49 ppm; 4.44 A): 0 out of 4 assignments used, quality = 0.00: HG2 PRO 97 - QD2 LEU 96 far 0 85 0 - 5.2-6.0 QG GLU 125 - QD2 LEU 96 far 0 100 0 - 7.7-12.7 QB GLN 107 - QD2 LEU 96 far 0 100 0 - 8.6-9.8 HB2 GLN 64 - QD2 LEU 396 far 0 83 0 - 9.7-12.3 Violated in 20 structures by 1.29 A. Peak 1749 from c13no.peaks (2.79, -0.07, 21.49 ppm; 4.27 A): 0 out of 3 assignments used, quality = 0.00: QB TYR 52 - QD2 LEU 96 far 0 100 0 - 4.4-6.0 QB TYR 52 - QD2 LEU 396 far 0 100 0 - 4.8-5.4 HB2 ASP 120 - QD2 LEU 96 far 0 85 0 - 5.0-6.4 Violated in 14 structures by 0.18 A. Peak 1751 from c13no.peaks (3.80, -0.07, 21.49 ppm; 4.64 A increased from 3.71 A): 3 out of 11 assignments used, quality = 0.99: HD2 PRO 97 + QD2 LEU 96 OK 93 93 100 100 4.2-4.7 4.7=97, 1.8/3327=92...(13) HD3 PRO 58 + QD2 LEU 96 OK 81 97 85 99 4.1-5.1 3.0/1747=73...(16) HD3 PRO 58 + QD2 LEU 396 OK 26 97 50 54 4.0-5.1 2160/240=22...(6) HA GLU 54 - QD2 LEU 396 far 0 65 0 - 5.1-7.5 HA3 GLY 94 - QD2 LEU 96 far 0 90 0 - 5.7-7.3 HA VAL 104 - QD2 LEU 96 far 0 99 0 - 7.3-8.3 HA GLU 54 - QD2 LEU 96 far 0 65 0 - 7.3-8.3 HA LEU 62 - QD2 LEU 96 far 0 76 0 - 7.9-10.8 HA GLU 113 - QD2 LEU 96 far 0 99 0 - 8.1-9.9 HD2 PRO 97 - QD2 LEU 396 far 0 93 0 - 8.8-10.2 HA LEU 62 - QD2 LEU 396 far 0 76 0 - 9.9-11.8 Violated in 0 structures by 0.00 A. Peak 1752 from c13no.peaks (3.55, -0.07, 21.49 ppm; 5.28 A increased from 4.97 A): 1 out of 1 assignment used, quality = 0.99: HA GLN 101 + QD2 LEU 96 OK 99 99 100 100 4.1-5.2 3500/2.1=98, 3502=96...(20) Violated in 0 structures by 0.00 A. Peak 1753 from c13no.peaks (-0.07, 0.98, 21.81 ppm; 3.47 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 96 + QG2 VAL 119 OK 100 100 100 100 1.6-2.1 3949/2.1=71, 2.1/1754=66...(14) QD2 LEU 96 - QG2 VAL 419 far 0 100 0 - 7.9-9.6 Violated in 0 structures by 0.00 A. Peak 1754 from c13no.peaks (0.55, 0.98, 21.81 ppm; 3.51 A): 1 out of 2 assignments used, quality = 0.94: QD1 LEU 96 + QG2 VAL 119 OK 94 95 100 100 2.3-3.2 2.1/1753=68, 3319/2.1=67...(12) QD1 LEU 96 - QG2 VAL 419 far 0 95 0 - 9.2-10.7 Violated in 0 structures by 0.00 A. Peak 1755 from c13no.peaks (2.27, 0.98, 21.81 ppm; 2.90 A): 1 out of 9 assignments used, quality = 1.00: HB VAL 119 + QG2 VAL 119 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 PRO 58 - QG2 VAL 119 far 0 100 0 - 4.2-5.0 QG GLU 54 - QG2 VAL 419 far 0 100 0 - 6.0-9.0 HG2 PRO 97 - QG2 VAL 119 far 0 87 0 - 6.5-8.7 HG2 PRO 58 - QG2 VAL 419 far 0 100 0 - 7.2-8.3 HB2 GLN 64 - QG2 VAL 419 far 0 89 0 - 7.6-10.9 HG3 GLU 114 - QG2 VAL 119 far 0 100 0 - 8.9-10.3 HB2 LEU 89 - QG2 VAL 119 far 0 100 0 - 9.3-11.2 QG GLU 54 - QG2 VAL 119 far 0 100 0 - 9.4-11.0 Violated in 0 structures by 0.00 A. Peak 1756 from c13no.peaks (3.34, 0.98, 21.81 ppm; 4.74 A increased from 3.99 A): 1 out of 1 assignment used, quality = 0.49: QD ARG 123 + QG2 VAL 119 OK 49 85 98 59 2.5-4.8 4027/1761=52, 4042/806=15 Violated in 3 structures by 0.01 A. Peak 1757 from c13no.peaks (3.50, 0.98, 21.81 ppm; 3.20 A): 1 out of 1 assignment used, quality = 0.89: HA VAL 119 + QG2 VAL 119 OK 89 89 100 100 2.7-3.2 3.2=100 Violated in 0 structures by 0.00 A. Peak 1758 from c13no.peaks (3.83, 0.98, 21.81 ppm; 3.84 A): 0 out of 10 assignments used, quality = 0.00: HD3 PRO 58 - QG2 VAL 419 far 0 93 0 - 5.7-7.0 HD3 PRO 58 - QG2 VAL 119 far 0 93 0 - 5.7-6.5 HD2 PRO 97 - QG2 VAL 119 far 0 97 0 - 6.1-7.5 HA GLU 54 - QG2 VAL 419 far 0 100 0 - 6.5-9.4 QA GLY 128 - QG2 VAL 119 far 0 98 0 - 7.3-14.4 HD2 PRO 126 - QG2 VAL 119 far 0 99 0 - 7.4-13.2 HD3 PRO 112 - QG2 VAL 119 far 0 76 0 - 9.4-11.1 HA GLU 54 - QG2 VAL 119 far 0 100 0 - 9.4-10.7 HD2 PRO 97 - QG2 VAL 419 far 0 97 0 - 9.6-11.6 HD3 PRO 98 - QG2 VAL 119 far 0 99 0 - 9.7-10.6 Violated in 20 structures by 1.26 A. Peak 1759 from c13no.peaks (3.91, 0.98, 21.81 ppm; 4.00 A): 1 out of 4 assignments used, quality = 0.91: HA ALA 116 + QG2 VAL 119 OK 91 93 100 97 1.8-3.5 3959/2.1=79, 624/806=45...(7) HA ALA 115 - QG2 VAL 119 far 0 68 0 - 4.7-6.5 HA LEU 89 - QG2 VAL 119 far 0 71 0 - 8.0-9.7 HD2 PRO 98 - QG2 VAL 119 far 0 95 0 - 9.2-10.3 Violated in 0 structures by 0.00 A. Peak 1760 from c13no.peaks (4.08, 0.98, 21.81 ppm; 4.07 A): 0 out of 8 assignments used, quality = 0.00: HA LEU 96 - QG2 VAL 119 far 0 85 0 - 4.9-6.1 HD2 PRO 58 - QG2 VAL 419 far 0 99 0 - 5.3-7.5 HA TYR 52 - QG2 VAL 419 far 0 90 0 - 5.4-7.3 HD2 PRO 58 - QG2 VAL 119 far 0 99 0 - 5.7-6.7 HA GLU 114 - QG2 VAL 119 far 0 100 0 - 6.9-8.3 HA ALA 63 - QG2 VAL 419 far 0 90 0 - 7.9-10.9 HA LEU 96 - QG2 VAL 419 far 0 85 0 - 8.9-10.7 HA TYR 52 - QG2 VAL 119 far 0 90 0 - 9.4-10.5 Violated in 20 structures by 0.64 A. Peak 1761 from c13no.peaks (4.58, 0.98, 21.81 ppm; 4.02 A): 1 out of 2 assignments used, quality = 0.88: HA ASP 120 + QG2 VAL 119 OK 88 89 100 99 2.6-3.2 3.0/806=65, 3.0/1488=46...(10) HA GLU 125 - QG2 VAL 119 far 0 98 0 - 8.3-12.0 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 4 assignments used, quality = 0.81: HB THR 56 + QG2 THR 56 OK 81 81 100 100 2.1-2.1 2.1=100 HA ARG 123 - QG2 THR 356 far 0 92 0 - 5.0-9.6 HA ALA 61 - QG2 THR 56 far 0 100 0 - 5.5-6.4 HA LEU 122 - QG2 THR 356 far 0 100 0 - 7.1-10.9 Violated in 0 structures by 0.00 A. Peak 1764 from c13no.peaks (3.84, 1.28, 22.46 ppm; 5.50 A increased from 5.06 A): 1 out of 10 assignments used, quality = 0.23: HD3 PRO 58 + QG2 THR 56 OK 23 81 33 90 5.3-6.2 4.8/827=70, 859/865=41...(4) HD3 PRO 58 - QG2 THR 356 far 0 81 0 - 5.7-6.6 HA GLU 54 - QG2 THR 56 far 0 100 0 - 6.0-6.9 HD2 PRO 97 - QG2 THR 56 far 0 87 0 - 6.5-8.2 QA GLY 128 - QG2 THR 356 far 0 100 0 - 7.2-15.9 HD2 PRO 97 - QG2 THR 356 far 0 87 0 - 7.3-10.4 HD2 PRO 126 - QG2 THR 356 far 0 93 0 - 7.6-15.8 HA ARG 48 - QG2 THR 56 far 0 100 0 - 7.8-10.1 HD3 PRO 98 - QG2 THR 56 far 0 100 0 - 8.4-11.1 HA GLU 54 - QG2 THR 356 far 0 100 0 - 8.5-10.4 Violated in 14 structures by 0.19 A. Peak 1765 from c13no.peaks (2.38, 1.28, 22.46 ppm; 3.72 A): 1 out of 5 assignments used, quality = 0.22: HG3 GLU 60 + QG2 THR 56 OK 22 81 28 99 2.0-5.1 2229=72, 1.8/2231=68...(7) HB2 PRO 58 - QG2 THR 356 far 0 87 0 - 5.9-7.8 HB2 PRO 58 - QG2 THR 56 far 0 87 0 - 6.2-7.2 HG2 GLN 101 - QG2 THR 356 far 0 100 0 - 8.4-12.1 HG3 GLU 60 - QG2 THR 356 far 0 81 0 - 9.9-12.6 Violated in 17 structures by 0.89 A. Peak 1766 from c13no.peaks (2.15, 1.28, 22.46 ppm; 3.54 A): 2 out of 6 assignments used, quality = 0.98: QG GLU 53 + QG2 THR 56 OK 96 100 98 99 2.8-3.5 2078=71, 2103/2.1=56...(9) HB2 GLU 60 + QG2 THR 56 OK 58 76 78 98 2.8-4.0 1.8/1767=73, 2236=56...(8) HB2 LEU 118 - QG2 THR 356 far 0 63 0 - 7.2-10.1 HB3 GLN 64 - QG2 THR 56 far 0 99 0 - 8.1-9.3 HB2 GLU 60 - QG2 THR 356 far 0 76 0 - 9.8-11.1 HB2 LEU 68 - QG2 THR 56 far 0 93 0 - 9.9-12.5 Violated in 0 structures by 0.00 A. Peak 1767 from c13no.peaks (2.00, 1.28, 22.46 ppm; 3.51 A): 1 out of 9 assignments used, quality = 0.26: HB3 GLU 60 + QG2 THR 56 OK 26 98 28 98 2.9-4.6 1.8/2236=61, 3.0/1765=50...(8) QB ARG 123 - QG2 THR 356 far 8 78 10 - 2.8-7.4 HB2 GLU 53 - QG2 THR 56 far 0 78 0 - 4.0-5.8 QB GLU 54 - QG2 THR 56 far 0 78 0 - 6.2-6.8 HB3 PRO 126 - QG2 THR 356 far 0 93 0 - 7.1-17.4 HB2 ARG 103 - QG2 THR 356 far 0 100 0 - 8.5-11.4 HB3 GLU 60 - QG2 THR 356 far 0 98 0 - 8.9-10.6 HB2 GLU 113 - QG2 THR 356 far 0 81 0 - 9.3-12.5 QB GLU 54 - QG2 THR 356 far 0 78 0 - 9.6-10.8 Violated in 18 structures by 0.75 A. Peak 1768 from c13no.peaks (1.92, 1.28, 22.46 ppm; 3.60 A): 0 out of 9 assignments used, quality = 0.00: QB ALA 61 - QG2 THR 56 far 0 76 0 - 4.2-5.6 HB3 GLU 125 - QG2 THR 356 far 0 85 0 - 5.3-13.2 HG LEU 122 - QG2 THR 356 far 0 87 0 - 5.6-11.1 HB2 ARG 124 - QG2 THR 356 far 0 85 0 - 6.4-12.9 QB ARG 46 - QG2 THR 56 far 0 99 0 - 7.5-10.4 HG LEU 118 - QG2 THR 356 far 0 87 0 - 8.1-10.2 HB3 GLU 113 - QG2 THR 356 far 0 100 0 - 8.9-11.6 HB3 ARG 103 - QG2 THR 356 far 0 100 0 - 9.3-12.3 QB ALA 61 - QG2 THR 356 far 0 76 0 - 9.9-11.4 Violated in 20 structures by 1.08 A. Peak 1769 from c13no.peaks (6.54, 1.28, 22.46 ppm; 5.50 A increased from 4.77 A): 1 out of 2 assignments used, quality = 0.50: QE TYR 52 + QG2 THR 56 OK 50 100 50 100 4.0-5.8 2.2/248=94, ~44=80...(7) QE TYR 52 - QG2 THR 356 far 2 100 3 - 5.6-7.7 Violated in 16 structures by 0.14 A. Peak 1770 from c13no.peaks (6.86, 1.28, 22.46 ppm; 4.38 A): 0 out of 3 assignments used, quality = 0.00: HE22 GLN 64 - QG2 THR 56 far 0 99 0 - 4.8-6.1 HZ PHE 92 - QG2 THR 356 far 0 65 0 - 5.8-7.1 HZ PHE 92 - QG2 THR 56 far 0 65 0 - 9.9-10.5 Violated in 20 structures by 0.97 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 - 7.8-11.3 QE PHE 47 - QG2 THR 56 far 0 76 0 - 9.5-11.5 H ARG 103 - QG2 THR 356 far 0 97 0 - 9.6-12.7 Violated in 20 structures by 3.41 A. Peak 1772 from c13no.peaks (7.67, 1.28, 22.46 ppm; 3.68 A): 0 out of 1 assignment used, quality = 0.00: HE21 GLN 64 - QG2 THR 56 far 0 76 0 - 4.8-5.9 Violated in 20 structures by 2.06 A. Peak 1773 from c13no.peaks (7.75, 1.28, 22.46 ppm; 3.91 A increased from 3.68 A): 1 out of 4 assignments used, quality = 0.60: H THR 56 + QG2 THR 56 OK 60 60 100 100 3.5-3.8 4.0=95, 3.0/704=78...(7) H HIS 51 - QG2 THR 56 lone 0 83 80 0 2.3-5.2 H ALA 117 - QG2 THR 356 far 0 92 0 - 6.4-8.3 H ALA 63 - QG2 THR 56 far 0 89 0 - 7.6-8.5 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 4 assignments used, quality = 0.00: HE1 HIS 51 - QG2 THR 56 far 0 78 0 - 5.9-6.9 H LEU 62 - QG2 THR 56 far 0 90 0 - 6.6-7.8 H GLN 64 - QG2 THR 56 far 0 99 0 - 7.5-8.5 H LEU 93 - QG2 THR 56 far 0 100 0 - 9.7-11.7 Violated in 20 structures by 0.85 A. Peak 1775 from c13no.peaks (8.44, 1.28, 22.46 ppm; 4.76 A): 1 out of 2 assignments used, quality = 0.86: H GLU 53 + QG2 THR 56 OK 86 95 100 91 2.1-3.2 801/2078=61, 61/248=53...(5) H GLU 54 - QG2 THR 56 far 0 100 0 - 5.0-5.6 Violated in 0 structures by 0.00 A. Peak 1776 from c13no.peaks (8.59, 1.28, 22.46 ppm; 5.32 A increased from 4.48 A): 1 out of 2 assignments used, quality = 0.99: H GLU 60 + QG2 THR 56 OK 99 99 100 100 4.6-5.3 865=96, 862/1767=92...(6) H GLU 60 - QG2 THR 356 far 0 99 0 - 8.0-9.5 Violated in 0 structures by 0.00 A. Peak 1777 from c13no.peaks (0.28, -0.65, 21.81 ppm; 3.02 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 73 + QD2 LEU 73 OK 99 99 100 100 1.9-2.1 2.1=100 ?HB3 LEU 73 + QD2 LEU 73 OK 27 39 100 70 2.5-2.9 206/207=31, 8223/3134=16...(10) HB3 ARG 44 - QD2 LEU 73 far 0 96 0 - 7.0-10.3 QD2 LEU 62 - QD2 LEU 73 far 0 100 0 - 8.7-10.5 Violated in 0 structures by 0.00 A. Peak 1780 from c13no.peaks (0.98, -0.65, 21.81 ppm; 3.38 A): 2 out of 4 assignments used, quality = 1.00: ?HB3 LEU 73 + QD2 LEU 73 OK 100 100 100 100 2.5-2.9 1919/2.1=91, 1894=78...(13) QD2 LEU 87 + QD2 LEU 73 OK 87 87 100 100 2.1-3.2 3134=87, 2.1/3133=57...(22) HG LEU 65 - QD2 LEU 73 far 0 99 0 - 7.1-11.0 QD2 LEU 68 - QD2 LEU 73 far 0 91 0 - 8.0-9.5 Violated in 0 structures by 0.00 A. Peak 1781 from c13no.peaks (1.30, -0.65, 21.81 ppm; 3.78 A): 1 out of 3 assignments used, quality = 0.24: ?HB3 LEU 73 + QD2 LEU 73 OK 24 87 100 28 2.5-2.9 998/1001=11, 853/2.1=9...(4) HG3 GLN 91 - QD2 LEU 73 far 0 77 0 - 8.7-10.9 HB3 LEU 62 - QD2 LEU 73 far 0 93 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 1782 from c13no.peaks (1.77, -0.65, 21.81 ppm; 3.35 A): 1 out of 8 assignments used, quality = 1.00: QE MET 83 + QD2 LEU 73 OK 100 100 100 100 1.6-1.9 8122/2.1=80, 2937=71...(17) QB LEU 84 - QD2 LEU 73 far 0 87 0 - 3.9-4.9 HB2 LEU 86 - QD2 LEU 73 far 0 98 0 - 4.4-6.0 HG2 ARG 78 - QD2 LEU 73 far 0 99 0 - 5.3-7.0 HG2 ARG 70 - QD2 LEU 73 far 0 62 0 - 5.6-6.3 HB3 ARG 74 - QD2 LEU 73 far 0 70 0 - 5.6-6.9 QB ARG 48 - QD2 LEU 73 far 0 96 0 - 8.0-11.8 HB3 GLU 41 - QD2 LEU 73 far 0 75 0 - 9.9-12.5 Violated in 0 structures by 0.00 A. Peak 1783 from c13no.peaks (3.23, -0.65, 21.81 ppm; 4.20 A increased from 3.36 A): 1 out of 2 assignments used, quality = 1.00: HA LEU 73 + QD2 LEU 73 OK 100 100 100 100 3.4-4.1 4.1=100 HD2 ARG 70 - QD2 LEU 73 far 0 99 0 - 6.4-7.8 Violated in 0 structures by 0.00 A. Peak 1784 from c13no.peaks (3.68, -0.65, 21.81 ppm; 4.21 A increased from 3.96 A): 1 out of 2 assignments used, quality = 0.92: HA MET 83 + QD2 LEU 73 OK 92 92 100 100 3.5-4.1 2973=91, 3.0/2964=53...(12) HD3 PRO 40 - QD2 LEU 73 far 0 79 0 - 9.6-10.6 Violated in 0 structures by 0.00 A. Peak 1785 from c13no.peaks (4.21, -0.65, 21.81 ppm; 5.23 A): 0 out of 3 assignments used, quality = 0.00: HA LEU 86 - QD2 LEU 73 far 0 89 0 - 6.3-7.0 HA GLU 76 - QD2 LEU 73 far 0 93 0 - 6.6-8.2 HA GLU 67 - QD2 LEU 73 far 0 99 0 - 7.0-8.4 Violated in 20 structures by 0.78 A. Peak 1786 from c13no.peaks (7.17, -0.65, 21.81 ppm; 4.11 A): 0 out of 3 assignments used, quality = 0.00: H LEU 86 - QD2 LEU 73 far 0 72 0 - 4.7-5.5 HZ PHE 47 - QD2 LEU 73 far 0 92 0 - 5.7-7.3 HD1 TRP 72 - QD2 LEU 73 far 0 96 0 - 6.3-7.0 Violated in 20 structures by 0.79 A. Peak 1787 from c13no.peaks (7.37, -0.65, 21.81 ppm; 4.89 A increased from 4.35 A): 1 out of 5 assignments used, quality = 0.63: HH2 TRP 72 + QD2 LEU 73 OK 63 64 98 100 4.0-4.7 2.4/218=79, 207=65...(16) HZ2 TRP 72 - QD2 LEU 73 far 12 99 13 - 4.7-5.5 QE PHE 47 - QD2 LEU 73 far 0 100 0 - 5.3-6.9 H TRP 72 - QD2 LEU 73 far 0 70 0 - 5.3-5.9 H GLU 67 - QD2 LEU 73 far 0 87 0 - 7.4-9.2 Violated in 2 structures by 0.02 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 3.8-4.7 1102=100, 1106/3134=77...(10) Violated in 0 structures by 0.00 A. Peak 1789 from c13no.peaks (8.00, -0.65, 21.81 ppm; 4.42 A increased from 3.93 A): 1 out of 2 assignments used, quality = 0.99: H LEU 73 + QD2 LEU 73 OK 99 99 100 100 3.7-4.3 106=97, 1928/2.1=89...(14) H ARG 78 - QD2 LEU 73 far 0 59 0 - 4.9-6.2 Violated in 0 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 4.1-4.5 1001=100, 1004/3.1=79...(7) H ARG 48 - QD2 LEU 73 far 0 87 0 - 9.3-11.6 Violated in 0 structures by 0.00 A. Peak 1791 from c13no.peaks (10.33, -0.65, 21.81 ppm; 5.10 A): 0 out of 1 assignment used, quality = 0.00: HE1 TRP 72 - QD2 LEU 73 far 0 98 0 - 5.8-6.5 Violated in 20 structures by 1.09 A. Peak 1792 from c13no.peaks (7.88, 1.44, 18.36 ppm; 2.70 A): 2 out of 4 assignments used, quality = 0.95: H ALA 42 + QB ALA 42 OK 91 100 100 91 2.0-2.2 700=87, 4.6/698=15...(4) H ALA 43 + QB ALA 42 OK 45 78 98 59 2.3-2.8 3.6=44, 4.6/700=18, 129/5.0=10 HE21 GLN 71 - QB ALA 42 far 0 89 0 - 7.2-10.6 H VAL 119 - QB ALA 102 far 0 43 0 - 8.8-9.8 Violated in 0 structures by 0.00 A. Peak 1793 from c13no.peaks (8.51, 1.44, 18.36 ppm; 4.52 A increased from 4.01 A): 1 out of 3 assignments used, quality = 0.56: H GLN 101 + QB ALA 102 OK 56 61 100 91 4.3-4.5 457/2.9=79, 3438/3448=44 H GLY 127 - QB ALA 102 far 0 52 0 - 5.8-16.0 H LEU 68 - QB ALA 42 far 0 100 0 - 9.3-12.0 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 2.8-2.9 242=97, 230/2.9=52...(5) H ILE 100 - QB ALA 102 far 0 100 0 - 4.6-5.0 H TRP 72 - QB ALA 42 far 0 47 0 - 6.2-8.2 HZ2 TRP 72 - QB ALA 42 far 0 67 0 - 9.2-10.7 QE PHE 47 - QB ALA 42 far 0 67 0 - 9.3-10.0 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 2.1-2.2 2.9=100 H LEU 45 - QB ALA 42 far 0 47 0 - 4.6-4.8 H GLY 106 - QB ALA 102 far 0 76 0 - 5.2-5.6 Violated in 0 structures by 0.00 A. Peak 1796 from c13no.peaks (2.38, 1.45, 18.62 ppm; 4.20 A): 2 out of 4 assignments used, quality = 0.91: QG GLN 105 + QB ALA 102 OK 78 78 100 100 3.5-3.8 4095/2.1=81, 4097=76...(10) HB2 PRO 98 + QB ALA 102 OK 60 81 100 75 3.2-4.2 2.3/3448=56, ~3437=32, ~484=15 HG2 GLN 101 - QB ALA 102 far 0 100 0 - 5.6-6.1 HG2 GLU 67 - QB ALA 42 far 0 66 0 - 9.5-13.0 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 8 assignments used, quality = 0.78: QD ARG 46 + QB ALA 42 OK 70 99 98 73 3.9-4.7 694/3.6=46, 1580/2.1=31 QD ARG 103 + QB ALA 102 OK 25 66 43 89 3.5-5.3 3560/242=70, 3552/3558=63 HB2 PHE 47 - QB ALA 42 far 0 68 0 - 7.0-8.2 HD3 PRO 97 - QB ALA 102 far 0 61 0 - 7.2-7.6 HD2 ARG 70 - QB ALA 42 far 0 85 0 - 8.1-11.4 HA LEU 73 - QB ALA 42 far 0 96 0 - 8.2-9.8 QD ARG 124 - QB ALA 102 far 0 38 0 - 9.6-13.2 HD2 ARG 108 - QB ALA 102 far 0 42 0 - 9.8-14.3 Violated in 0 structures by 0.00 A. Peak 1799 from c13no.peaks (1.53, 2.61, 42.84 ppm; 4.99 A): 1 out of 3 assignments used, quality = 0.63: HB2 ARG 44 + HD3 ARG 44 OK 63 63 100 100 2.0-3.2 3.6=100 HB3 LEU 68 - HD3 ARG 44 far 0 92 0 - 7.4-11.9 Violated in 0 structures by 0.00 A. Peak 1800 from c13no.peaks (0.62, 2.61, 42.84 ppm; 4.87 A): 1 out of 3 assignments used, quality = 0.95: HG2 ARG 44 + HD3 ARG 44 OK 95 95 100 100 2.4-3.0 3.0=100 QD2 LEU 65 - HD3 ARG 44 far 0 85 0 - 7.9-9.6 Violated in 0 structures by 0.00 A. Peak 1801 from c13no.peaks (0.28, 2.61, 42.84 ppm; 5.07 A): 1 out of 3 assignments used, quality = 0.92: HB3 ARG 44 + HD3 ARG 44 OK 92 92 100 100 2.0-3.6 3.6=100 QD1 LEU 73 - HD3 ARG 44 far 0 100 0 - 6.2-8.2 Violated in 0 structures by 0.00 A. Peak 1802 from c13no.peaks (-0.75, 2.61, 42.84 ppm; 4.90 A): 1 out of 1 assignment used, quality = 1.00: HG3 ARG 44 + HD3 ARG 44 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1803 from c13no.peaks (3.19, 2.61, 42.84 ppm; 4.27 A): 1 out of 2 assignments used, quality = 0.97: HD2 ARG 44 + HD3 ARG 44 OK 97 97 100 100 1.8-1.8 1.8=100 QD ARG 74 - HD3 ARG 44 far 0 100 0 - 7.3-11.1 Violated in 0 structures by 0.00 A. Peak 1804 from c13no.peaks (2.62, 3.18, 42.84 ppm; 4.27 A): 1 out of 2 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 - 5.7-8.1 Violated in 0 structures by 0.00 A. Peak 1805 from c13no.peaks (1.53, 3.18, 42.84 ppm; 4.09 A): 1 out of 3 assignments used, quality = 0.71: HB2 ARG 44 + HD2 ARG 44 OK 71 71 100 100 2.8-4.0 3.6=100 HB3 LEU 68 - HD2 ARG 44 far 0 96 0 - 8.4-11.8 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 3 assignments used, quality = 1.00: HB3 ARG 44 + HB2 ARG 44 OK 100 100 100 100 1.8-1.8 1.8=100 QD1 LEU 73 - HB2 ARG 44 far 0 87 0 - 5.7-8.2 Violated in 0 structures by 0.00 A. Peak 1807 from c13no.peaks (2.74, 1.50, 29.57 ppm; 5.00 A): 3 out of 3 assignments used, quality = 1.00: HA ARG 44 + HB2 ARG 44 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 TRP 72 + HB2 ARG 44 OK 52 68 100 76 2.2-4.4 5.3/256=38, 2643/4.0=34...(4) QB PRO 40 + HB2 ARG 44 OK 23 100 58 41 4.0-6.1 251/256=40 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 3 assignments used, quality = 0.98: HD2 ARG 44 + HB2 ARG 44 OK 98 98 100 100 2.8-4.0 3.6=100 QD ARG 74 - HB2 ARG 44 far 0 100 0 - 7.1-10.0 HD3 PRO 75 - HB2 ARG 44 far 0 93 0 - 9.6-12.2 Violated in 0 structures by 0.00 A. Peak 1809 from c13no.peaks (3.03, 2.73, 60.63 ppm; 5.05 A): 1 out of 1 assignment used, quality = 0.99: HB3 PHE 47 + HA ARG 44 OK 99 100 100 99 1.8-3.1 1.8/1810=88, 4.1/1846=53...(8) 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 = 0.97: HB2 PHE 47 + HA ARG 44 OK 97 99 100 97 1.8-3.3 1.8/1809=71, 674/1846=49...(7) QD ARG 46 - HA ARG 44 far 0 71 0 - 5.5-6.4 HB2 PHE 50 - HA ARG 44 far 0 83 0 - 8.4-11.6 Violated in 0 structures by 0.00 A. Peak 1811 from c13no.peaks (1.50, 0.29, 29.57 ppm; 4.61 A): 1 out of 3 assignments used, quality = 1.00: HB2 ARG 44 + HB3 ARG 44 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 68 - HB3 ARG 44 far 0 89 0 - 7.0-10.8 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 2.6-3.0 3.0=100 HB3 TRP 72 + HB3 ARG 44 OK 39 68 70 81 2.9-5.3 1629/1825=41...(5) QB PRO 40 - HB3 ARG 44 far 12 100 13 - 4.7-6.8 Violated in 0 structures by 0.00 A. Peak 1813 from c13no.peaks (2.62, 0.29, 29.57 ppm; 5.49 A): 1 out of 2 assignments used, quality = 0.99: HD3 ARG 44 + HB3 ARG 44 OK 99 99 100 100 2.0-3.6 3.6=100 HB2 CYS 69 - HB3 ARG 44 far 0 92 0 - 5.7-9.3 Violated in 0 structures by 0.00 A. Peak 1815 from c13no.peaks (-0.76, 0.29, 29.57 ppm; 5.46 A): 1 out of 1 assignment used, quality = 1.00: HG3 ARG 44 + HB3 ARG 44 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1816 from c13no.peaks (0.60, 3.18, 42.84 ppm; 5.01 A): 1 out of 3 assignments used, quality = 1.00: HG2 ARG 44 + HD2 ARG 44 OK 100 100 100 100 2.2-2.8 3.0=100 QD2 LEU 65 - HD2 ARG 44 far 0 99 0 - 7.8-9.6 Violated in 0 structures by 0.00 A. Peak 1817 from c13no.peaks (-0.74, 3.18, 42.84 ppm; 5.08 A): 1 out of 1 assignment used, quality = 0.99: HG3 ARG 44 + HD2 ARG 44 OK 99 99 100 100 2.2-2.9 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 4 assignments used, quality = 0.00: HB2 LEU 45 - HD2 ARG 44 far 0 97 0 - 6.3-8.7 QE MET 83 - HD2 ARG 44 far 0 63 0 - 8.9-10.5 HB2 LEU 86 - HD2 ARG 44 far 0 85 0 - 9.8-12.3 Violated in 20 structures by 1.63 A. Peak 1819 from c13no.peaks (1.98, 3.18, 42.84 ppm; 4.44 A): 0 out of 1 assignment used, quality = 0.00: QB ARG 70 - HD2 ARG 44 far 0 100 0 - 9.6-11.6 Violated in 20 structures by 6.31 A. Peak 1820 from c13no.peaks (2.24, 2.61, 42.84 ppm; 5.17 A): 0 out of 0 assignments used, quality = 0.00: Peak 1821 from c13no.peaks (0.30, -0.75, 26.01 ppm; 5.50 A): 1 out of 3 assignments used, quality = 0.97: HB3 ARG 44 + HG3 ARG 44 OK 97 97 100 100 2.3-3.0 3.0=100 ?HB3 LEU 73 - HG3 ARG 44 far 4 43 10 - 4.9-8.1 QD1 LEU 73 - HG3 ARG 44 far 2 73 3 - 5.4-8.6 Violated in 0 structures by 0.00 A. Peak 1822 from c13no.peaks (0.61, -0.75, 26.01 ppm; 4.44 A): 1 out of 3 assignments used, quality = 0.99: HG2 ARG 44 + HG3 ARG 44 OK 99 99 100 100 1.8-1.8 1.8=100 QD2 LEU 65 - HG3 ARG 44 far 0 95 0 - 6.4-9.5 Violated in 0 structures by 0.00 A. Peak 1823 from c13no.peaks (1.50, -0.75, 26.01 ppm; 5.23 A): 1 out of 3 assignments used, quality = 1.00: HB2 ARG 44 + HG3 ARG 44 OK 100 100 100 100 2.2-3.0 3.0=100 ?HB3 LEU 73 - HG3 ARG 44 far 2 63 3 - 4.9-8.1 HB3 LEU 68 - HG3 ARG 44 far 0 89 0 - 6.1-11.1 Violated in 0 structures by 0.00 A. Peak 1824 from c13no.peaks (1.59, -0.75, 26.01 ppm; 5.50 A increased from 5.22 A): 1 out of 5 assignments used, quality = 0.50: QB ALA 43 + HG3 ARG 44 OK 50 85 65 90 4.5-6.0 3.6/707=74, 1825/3.0=53 HG LEU 45 - HG3 ARG 44 far 7 71 10 - 2.9-8.5 ?HB3 LEU 73 - HG3 ARG 44 far 5 50 10 - 4.9-8.1 QG ARG 48 - HG3 ARG 44 lone 1 63 73 1 3.5-6.6 QG ARG 74 - HG3 ARG 44 far 0 100 0 - 7.4-10.3 Violated in 12 structures by 0.10 A. Peak 1825 from c13no.peaks (1.60, 0.29, 29.57 ppm; 5.32 A increased from 5.01 A): 2 out of 5 assignments used, quality = 0.92: QB ALA 43 + HB3 ARG 44 OK 89 99 95 95 3.9-5.4 716/4.0=84, 1824/3.0=59...(4) HG LEU 45 + HB3 ARG 44 OK 21 95 35 64 3.9-7.6 1949/4.6=63 QG ARG 48 - HB3 ARG 44 lone 0 90 33 2 4.1-8.0 QG ARG 74 - HB3 ARG 44 far 0 90 0 - 7.7-10.1 Violated in 0 structures by 0.00 A. Peak 1826 from c13no.peaks (2.62, -0.75, 26.01 ppm; 5.17 A): 1 out of 2 assignments used, quality = 0.99: HD3 ARG 44 + HG3 ARG 44 OK 99 99 100 100 2.3-3.0 3.0=100 HB2 CYS 69 - HG3 ARG 44 far 9 92 10 - 4.9-8.8 Violated in 0 structures by 0.00 A. Peak 1827 from c13no.peaks (2.74, -0.75, 26.01 ppm; 4.87 A): 2 out of 3 assignments used, quality = 1.00: HA ARG 44 + HG3 ARG 44 OK 100 100 100 100 2.0-3.8 4.0=100 HB3 TRP 72 + HG3 ARG 44 OK 46 68 78 88 3.0-5.6 1629/1824=40, 5.3/263=39...(6) QB PRO 40 - HG3 ARG 44 far 7 100 8 - 4.0-6.9 Violated in 0 structures by 0.00 A. Peak 1828 from c13no.peaks (3.19, -0.75, 26.01 ppm; 5.07 A): 1 out of 3 assignments used, quality = 1.00: HD2 ARG 44 + HG3 ARG 44 OK 100 100 100 100 2.2-2.9 3.0=100 QD ARG 74 - HG3 ARG 44 far 0 98 0 - 7.4-10.9 HD3 PRO 75 - HG3 ARG 44 far 0 99 0 - 9.5-13.0 Violated in 0 structures by 0.00 A. Peak 1829 from c13no.peaks (-0.75, 0.60, 26.01 ppm; 4.64 A): 1 out of 1 assignment used, quality = 1.00: HG3 ARG 44 + HG2 ARG 44 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1830 from c13no.peaks (2.74, 0.60, 26.01 ppm; 4.81 A): 1 out of 3 assignments used, quality = 1.00: HA ARG 44 + HG2 ARG 44 OK 100 100 100 100 2.1-3.5 4.0=100 HB3 TRP 72 - HG2 ARG 44 far 5 68 8 - 2.7-6.2 QB PRO 40 - HG2 ARG 44 far 5 100 5 - 4.9-7.6 Violated in 0 structures by 0.00 A. Peak 1831 from c13no.peaks (2.61, 0.60, 26.01 ppm; 4.10 A): 1 out of 2 assignments used, quality = 1.00: HD3 ARG 44 + HG2 ARG 44 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 CYS 69 - HG2 ARG 44 far 0 98 0 - 5.5-8.2 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 2 assignments used, quality = 0.68: HD1 TRP 72 + HD3 ARG 44 OK 68 68 100 100 3.0-5.3 2.6/1836=76, 648/2.9=64...(7) HZ PHE 47 - HD3 ARG 44 far 0 76 0 - 6.9-8.7 Violated in 1 structures by 0.00 A. Peak 1833 from c13no.peaks (7.38, 2.61, 42.84 ppm; 4.89 A): 2 out of 3 assignments used, quality = 0.90: HZ2 TRP 72 + HD3 ARG 44 OK 87 87 100 100 2.7-4.3 186=87, 185/1.8=81...(9) HH2 TRP 72 + HD3 ARG 44 OK 25 92 28 100 3.9-5.5 2.5/186=83, 184/1.8=67...(8) QE PHE 47 - HD3 ARG 44 far 0 93 0 - 5.2-7.0 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 3.2-4.8 715/3.6=84, 3.0/1149=83...(8) 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 2.3-4.5 2.8/186=89, 253=76...(11) Violated in 0 structures by 0.00 A. Peak 1837 from c13no.peaks (7.25, 3.18, 42.84 ppm; 5.50 A): 1 out of 1 assignment used, quality = 0.23: QD PHE 47 + HD2 ARG 44 OK 23 99 100 23 4.4-5.6 2.2/1838=12, 303/3.0=11 Violated in 1 structures by 0.00 A. Peak 1838 from c13no.peaks (7.38, 3.18, 42.84 ppm; 5.11 A): 3 out of 3 assignments used, quality = 0.99: HH2 TRP 72 + HD2 ARG 44 OK 91 92 100 99 3.2-5.0 2.5/185=74, 184=72...(6) HZ2 TRP 72 + HD2 ARG 44 OK 87 87 100 100 2.7-3.9 186/1.8=83, 185=72...(9) QE PHE 47 + HD2 ARG 44 OK 31 93 43 77 4.3-6.5 2.2/1837=68, 1843/5.2=22, ~303=7 Violated in 0 structures by 0.00 A. Peak 1839 from c13no.peaks (8.65, 3.18, 42.84 ppm; 5.31 A): 1 out of 1 assignment used, quality = 0.93: HE ARG 44 + HD2 ARG 44 OK 93 93 100 100 2.3-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 1840 from c13no.peaks (8.12, 1.50, 29.57 ppm; 4.95 A): 1 out of 1 assignment used, quality = 0.93: H LEU 45 + HB2 ARG 44 OK 93 93 100 100 2.8-4.2 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 2.1-3.3 4.0=100 Violated in 0 structures by 0.00 A. Peak 1842 from c13no.peaks (7.20, 2.73, 60.63 ppm; 5.50 A increased from 5.19 A): 1 out of 2 assignments used, quality = 0.21: HD1 TRP 72 + HA ARG 44 OK 21 87 25 96 5.2-6.2 54/3.0=66, 1832/1149=54...(5) HZ PHE 47 - HA ARG 44 far 0 92 0 - 5.6-7.1 Violated in 18 structures by 0.39 A. Peak 1843 from c13no.peaks (7.36, 2.73, 60.63 ppm; 5.50 A increased from 5.23 A): 1 out of 4 assignments used, quality = 0.88: QE PHE 47 + HA ARG 44 OK 88 97 98 93 3.9-5.6 4.4/1810=66, 4.4/1809=62...(4) H TRP 72 - HA ARG 44 far 2 95 3 - 5.5-6.5 HZ2 TRP 72 - HA ARG 44 far 0 99 0 - 5.7-7.4 H GLU 67 - HA ARG 44 far 0 60 0 - 9.4-10.7 Violated in 1 structures by 0.00 A. Peak 1844 from c13no.peaks (8.12, 2.73, 60.63 ppm; 5.07 A): 1 out of 1 assignment used, quality = 0.93: H LEU 45 + HA ARG 44 OK 93 93 100 100 3.5-3.5 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 3.2-3.5 676=76, 674/1810=71...(7) 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 4.5-4.9 663=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 2.7-3.6 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 2.1-3.5 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 2.7-4.9 4.8=100 Violated in 0 structures by 0.00 A. Peak 1852 from c13no.peaks (6.92, 3.78, 58.45 ppm; 4.76 A): 1 out of 9 assignments used, quality = 0.99: QD PHE 92 + HA LEU 62 OK 99 100 100 99 3.7-4.6 186/2.9=68, 2308/779=46...(10) HZ PHE 92 - HA LEU 362 far 0 63 0 - 7.1-8.8 H PHE 50 - HA LEU 45 far 0 52 0 - 7.2-8.6 HZ PHE 92 - HA LEU 62 far 0 63 0 - 7.3-8.7 QD PHE 92 - HA LEU 362 far 0 100 0 - 7.4-8.2 H PHE 50 - HA LEU 62 far 0 71 0 - 8.1-8.6 HE22 GLN 59 - HA LEU 362 far 0 99 0 - 8.3-11.6 HE22 GLN 59 - HA LEU 62 far 0 99 0 - 8.4-9.1 H LEU 96 - HA LEU 62 far 0 92 0 - 8.6-10.7 Violated in 0 structures by 0.00 A. Peak 1853 from c13no.peaks (7.36, 3.23, 57.48 ppm; 5.48 A): 2 out of 3 assignments used, quality = 1.00: H TRP 72 + HA LEU 73 OK 95 96 100 99 4.8-5.1 291/3.6=78, 315/3.0=74...(5) HZ2 TRP 72 + HA LEU 73 OK 91 99 93 100 4.6-5.5 194/2.9=84, ~206=57...(8) QE PHE 47 - HA LEU 73 far 0 97 0 - 7.9-9.2 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 3.1-3.5 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 2.8-2.9 3.0=100 H GLU 114 - HA LEU 118 far 0 63 0 - 8.4-9.0 Violated in 0 structures by 0.00 A. Peak 1857 from c13no.peaks (7.94, 4.19, 57.59 ppm; 4.02 A): 1 out of 4 assignments used, quality = 0.72: H GLY 121 + HA LEU 118 OK 72 78 100 92 3.3-3.7 619=77, 1320/4.4=25...(6) H GLY 128 - HA LEU 118 far 0 100 0 - 5.1-17.4 H VAL 104 - HA LEU 118 far 0 78 0 - 6.0-7.5 H ALA 115 - HA LEU 118 far 0 100 0 - 7.0-7.7 Violated in 0 structures by 0.00 A. Peak 1858 from c13no.peaks (6.44, 3.97, 57.62 ppm; 5.42 A): 1 out of 1 assignment used, quality = 1.00: HE22 GLN 91 + HA GLN 91 OK 100 100 100 100 2.0-4.4 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 3 assignments used, quality = 0.81: HE21 GLN 91 + HA GLN 91 OK 81 81 100 100 3.2-4.2 5.0=100 HE22 GLN 105 - HA GLN 91 far 0 100 0 - 5.3-6.9 HE22 GLN 101 - HA GLN 91 far 0 83 0 - 6.8-7.6 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 = 0.35: H ALA 95 + HA GLN 91 OK 35 100 35 100 5.1-5.8 431/435=91, 3.6/3220=75...(6) HE21 GLN 101 - HA GLN 91 far 0 100 0 - 7.8-8.5 HE21 GLN 59 - HA GLN 91 far 0 100 0 - 9.4-11.8 Violated in 20 structures by 0.24 A. Peak 1861 from c13no.peaks (7.78, 3.97, 57.62 ppm; 4.24 A): 1 out of 3 assignments used, quality = 1.00: H GLY 94 + HA GLN 91 OK 100 100 100 100 3.0-3.4 435=98, 2.9/3220=54...(6) H GLU 90 - HA GLN 91 far 0 63 0 - 5.3-5.5 H ALA 61 - HA GLN 91 far 0 93 0 - 8.3-9.1 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 2 assignments used, quality = 0.93: H GLN 91 + HA GLN 91 OK 93 93 100 100 2.8-2.9 3.0=100 H ALA 115 - HA GLN 91 far 0 92 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 1863 from c13no.peaks (8.12, 3.97, 57.62 ppm; 5.27 A): 1 out of 3 assignments used, quality = 0.91: H LEU 93 + HA GLN 91 OK 91 92 100 99 3.8-4.3 421/3.6=78, 438/435=78...(5) H LEU 62 - HA GLN 91 far 0 100 0 - 7.2-7.8 H LEU 45 - HA GLN 91 far 0 99 0 - 9.9-12.7 Violated in 0 structures by 0.00 A. Peak 1864 from c13no.peaks (6.93, 3.75, 57.75 ppm; 4.44 A): 2 out of 3 assignments used, quality = 0.96: QD PHE 92 + HA LEU 93 OK 93 93 100 100 2.1-2.4 3289/881=68, 440/3.0=66...(15) H LEU 96 + HA LEU 93 OK 43 100 45 96 4.2-5.0 1188/3332=66...(5) HE22 GLN 59 - HA LEU 93 far 0 87 0 - 4.6-5.9 Violated in 0 structures by 0.00 A. Peak 1865 from c13no.peaks (7.62, 3.75, 57.75 ppm; 5.14 A): 1 out of 5 assignments used, quality = 1.00: H ALA 95 + HA LEU 93 OK 100 100 100 100 3.3-3.6 431/3.6=89, 2.9/3274=82...(11) HE21 GLN 59 - HA LEU 93 far 2 100 3 - 5.0-6.7 HE21 GLN 101 - HA LEU 93 far 2 100 3 - 5.1-6.3 H GLY 57 - HA LEU 393 far 0 100 0 - 9.2-10.6 H LEU 122 - HA LEU 93 far 0 68 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 1866 from c13no.peaks (7.76, 3.75, 57.75 ppm; 4.95 A): 1 out of 4 assignments used, quality = 0.96: H GLY 94 + HA LEU 93 OK 96 96 100 100 3.5-3.6 3.6=100 H ALA 117 - HA LEU 93 far 0 100 0 - 7.3-8.5 H GLU 90 - HA LEU 93 far 0 90 0 - 7.7-8.3 H ALA 61 - HA LEU 93 far 0 68 0 - 7.9-9.5 Violated in 0 structures by 0.00 A. Peak 1867 from c13no.peaks (8.13, 3.75, 57.75 ppm; 4.05 A): 1 out of 2 assignments used, quality = 1.00: H LEU 93 + HA LEU 93 OK 100 100 100 100 2.7-2.8 3.0=100 H LEU 62 - HA LEU 93 far 0 96 0 - 6.8-8.7 Violated in 0 structures by 0.00 A. Peak 1868 from c13no.peaks (4.03, 1.39, 42.19 ppm; 4.22 A): 0 out of 1 assignment used, quality = 0.00: HA ALA 43 - HB3 LEU 45 far 0 78 0 - 5.3-6.3 Violated in 20 structures by 1.57 A. Peak 1869 from c13no.peaks (7.56, 1.39, 42.19 ppm; 4.40 A): 1 out of 1 assignment used, quality = 0.93: H ARG 46 + HB3 LEU 45 OK 93 93 100 100 2.4-4.0 665/1.8=90, 4.6=85...(5) Violated in 0 structures by 0.00 A. Peak 1870 from c13no.peaks (8.12, 1.39, 42.19 ppm; 3.86 A): 1 out of 1 assignment used, quality = 0.99: H LEU 45 + HB3 LEU 45 OK 99 99 100 100 2.2-3.5 4.0=91, 685/1.8=86...(11) 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 6 assignments used, quality = 1.00: H LEU 62 + HB2 LEU 62 OK 99 99 100 100 2.1-2.3 883=99, 885/1.8=68...(12) H LEU 45 + HB2 LEU 45 OK 93 93 100 100 2.0-2.2 685=91, 687/1.8=63...(13) H GLN 64 - HB2 LEU 62 far 0 100 0 - 5.4-6.0 H LEU 93 - HB2 LEU 62 far 0 98 0 - 6.0-7.2 H LEU 62 - HB2 LEU 362 far 0 99 0 - 6.5-7.8 H GLN 64 - HB2 LEU 362 far 0 100 0 - 7.9-8.8 Violated in 0 structures by 0.00 A. Peak 1872 from c13no.peaks (7.56, 1.76, 42.19 ppm; 4.16 A): 1 out of 2 assignments used, quality = 0.93: H ARG 46 + HB2 LEU 45 OK 93 93 100 100 2.3-2.9 665=91, 667/1.8=81...(6) H LEU 87 - HB2 LEU 62 far 0 95 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 1873 from c13no.peaks (3.96, 1.31, 42.19 ppm; 4.52 A increased from 4.02 A): 3 out of 7 assignments used, quality = 0.99: HA GLN 59 + HB3 LEU 62 OK 97 100 98 100 3.4-4.6 2198/1.8=92, 2215/885=59...(14) HA PRO 112 + HB3 LEU 62 OK 38 76 50 99 4.1-5.0 3745/3.1=48, ~2265=45...(14) HA LEU 89 + HB3 LEU 62 OK 25 81 90 35 3.8-4.7 2935/1168=34 HA GLN 59 - HB3 LEU 362 far 0 100 0 - 6.9-8.6 HA GLN 91 - HB3 LEU 62 far 0 95 0 - 7.0-8.0 HA ALA 115 - HB3 LEU 62 far 0 83 0 - 8.4-9.8 HA PRO 112 - HB3 LEU 362 far 0 76 0 - 9.3-9.8 Violated in 0 structures by 0.00 A. Peak 1874 from c13no.peaks (3.96, 1.75, 42.19 ppm; 4.05 A): 1 out of 10 assignments used, quality = 1.00: HA GLN 59 + HB2 LEU 62 OK 100 100 100 100 2.2-2.9 2198=99, 2215/883=57...(15) HA ARG 46 - HB2 LEU 45 far 2 73 3 - 4.0-5.2 HA PRO 112 - HB2 LEU 62 far 0 76 0 - 5.0-6.2 HA LEU 89 - HB2 LEU 62 far 0 81 0 - 5.1-6.5 HA GLN 59 - HB2 LEU 362 far 0 100 0 - 5.6-7.2 HA GLN 91 - HB2 LEU 62 far 0 95 0 - 7.6-8.6 HA PRO 112 - HB2 LEU 362 far 0 76 0 - 8.0-9.2 QD PRO 38 - HB2 LEU 45 far 0 60 0 - 9.0-10.9 HA ALA 115 - HB2 LEU 62 far 0 83 0 - 9.3-10.5 HA LEU 89 - HB2 LEU 362 far 0 81 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 1875 from c13no.peaks (4.03, 1.76, 42.19 ppm; 4.96 A increased from 3.97 A): 1 out of 2 assignments used, quality = 0.57: HA ALA 43 + HB2 LEU 45 OK 57 78 100 73 4.4-4.8 1576/665=58, 680/685=35 HA GLU 90 - HB2 LEU 62 far 0 95 0 - 8.9-10.0 Violated in 0 structures by 0.00 A. Peak 1877 from c13no.peaks (8.13, 1.31, 42.19 ppm; 3.89 A): 1 out of 5 assignments used, quality = 0.96: H LEU 62 + HB3 LEU 62 OK 96 96 100 100 2.7-3.4 4.0=90, 883/1.8=87...(11) H LEU 93 - HB3 LEU 62 far 0 100 0 - 5.4-6.7 H GLN 64 - HB3 LEU 62 far 0 100 0 - 6.0-6.6 H LEU 62 - HB3 LEU 362 far 0 96 0 - 7.5-8.7 H GLN 64 - HB3 LEU 362 far 0 100 0 - 8.1-8.7 Violated in 0 structures by 0.00 A. Peak 1878 from c13no.peaks (7.74, 1.75, 42.19 ppm; 4.10 A): 1 out of 5 assignments used, quality = 0.97: H ALA 63 + HB2 LEU 62 OK 97 97 100 100 2.8-3.6 899=96, 176/883=72...(8) H ALA 63 - HB2 LEU 362 far 0 97 0 - 5.8-6.6 H GLU 90 - HB2 LEU 62 far 0 98 0 - 7.8-9.2 H ALA 117 - HB2 LEU 62 far 0 78 0 - 9.4-10.4 H ALA 117 - HB2 LEU 362 far 0 78 0 - 9.5-11.0 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 3.6-4.9 3945=98, 4006/4013=91...(5) Violated in 3 structures by 0.00 A. Peak 1881 from c13no.peaks (7.82, 1.57, 42.42 ppm; 4.48 A): 1 out of 2 assignments used, quality = 0.92: H ARG 123 + HB3 LEU 122 OK 92 92 100 100 3.4-4.4 4.6=94, 1884/1.8=77...(8) H LEU 118 - HB3 LEU 122 far 0 93 0 - 7.7-8.8 Violated in 0 structures by 0.00 A. Peak 1882 from c13no.peaks (3.49, 1.85, 42.42 ppm; 4.44 A): 1 out of 1 assignment used, quality = 0.99: HA VAL 119 + HB2 LEU 122 OK 99 99 100 99 2.2-4.1 4006/3.1=79, 616/1326=68...(5) 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 2.0-4.3 4.6=94, 593/1326=78...(8) H LEU 118 - HB2 LEU 122 far 0 83 0 - 6.1-7.8 Violated in 0 structures by 0.00 A. Peak 1885 from c13no.peaks (7.96, 1.85, 42.42 ppm; 5.18 A): 2 out of 3 assignments used, quality = 0.99: H GLY 121 + HB2 LEU 122 OK 98 98 100 100 4.3-5.0 1319=87, 617/3986=83...(9) H VAL 104 + HB2 LEU 122 OK 45 98 80 57 3.7-5.5 726/3.1=36, 4.3/568=21, ~452=15 H GLY 128 - HB2 LEU 122 far 0 89 0 - 5.6-13.3 Violated in 0 structures by 0.00 A. Peak 1886 from c13no.peaks (4.19, 1.33, 42.58 ppm; 4.79 A increased from 4.51 A): 1 out of 3 assignments used, quality = 0.95: HA LEU 86 + HB3 LEU 89 OK 95 100 98 97 2.6-4.8 1888/1.8=72...(4) Violated in 3 structures by 0.01 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 = 0.88: HA LEU 86 + HB2 LEU 89 OK 88 97 95 95 2.8-4.8 1886/1.8=72, 3088/4.0=58 HA GLU 60 - HB2 LEU 389 far 0 76 0 - 8.7-11.6 Violated in 4 structures by 0.03 A. Peak 1889 from c13no.peaks (7.76, 2.27, 42.58 ppm; 4.68 A): 1 out of 3 assignments used, quality = 0.90: H GLU 90 + HB2 LEU 89 OK 90 90 100 100 2.4-4.1 4.3=100 H ALA 117 - HB2 LEU 89 far 0 100 0 - 8.1-10.6 H GLY 94 - HB2 LEU 89 far 0 96 0 - 8.2-9.5 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 7 assignments used, quality = 0.97: H GLU 90 + HB3 LEU 89 OK 97 97 100 100 2.4-4.0 4.3=100 H GLY 94 - HB3 LEU 89 far 0 87 0 - 8.4-9.6 H ALA 117 - HB3 LEU 89 far 0 100 0 - 8.6-11.5 H ALA 63 - HB3 LEU 389 far 0 60 0 - 8.7-11.3 H ALA 63 - HB3 LEU 89 far 0 60 0 - 9.3-10.6 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 2.5-2.9 2.1/1919=100...(13) 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 2 assignments used, quality = 0.99: QD1 LEU 73 +?HB3 LEU 73 OK 99 99 100 100 1.9-3.2 1919=100, 2.1/1896=91...(13) 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 3 assignments used, quality = 1.00: HG LEU 73 +?HB3 LEU 73 OK 100 100 100 100 2.3-3.0 2.1/1919=99, 2.1/1894=89...(8) Violated in 0 structures by 0.00 A. Peak 1897 from c13no.peaks (1.77, 0.97, 42.84 ppm; 5.00 A increased from 4.70 A): 1 out of 9 assignments used, quality = 1.00: QE MET 83 +?HB3 LEU 73 OK 100 100 100 100 3.4-4.9 1635/1919=99...(8) Violated in 0 structures by 0.00 A. Peak 1898 from c13no.peaks (2.16, 0.97, 42.84 ppm; 5.50 A increased from 5.05 A): 1 out of 4 assignments used, quality = 0.42: HG3 MET 83 +?HB3 LEU 73 OK 42 98 43 100 4.3-6.3 3.3/1897=93...(5) Violated in 16 structures by 0.37 A. Peak 1899 from c13no.peaks (3.23, 0.97, 42.84 ppm; 4.42 A): 1 out of 2 assignments used, quality = 0.99: HA LEU 73 +?HB3 LEU 73 OK 99 99 100 100 2.3-2.7 2649=100, 3.0/753=95...(9) Violated in 0 structures by 0.00 A. Peak 1900 from c13no.peaks (0.97, 1.26, 42.84 ppm; 3.72 A): 1 out of 4 assignments used, quality = 1.00: ?HB3 LEU 73 + HB2 LEU 73 OK 100 100 100 100 1.8-1.8 1911=100, 1919/3.1=88...(9) QD2 LEU 68 - HB2 LEU 73 far 0 100 0 - 8.9-10.9 Violated in 0 structures by 0.00 A. Peak 1901 from c13no.peaks (0.77, 1.26, 42.84 ppm; 3.91 A): 3 out of 5 assignments used, quality = 0.99: ?HB3 LEU 73 + HB2 LEU 73 OK 84 97 100 87 1.8-1.8 754/4.0=51, 8277/3.1=35...(5) HG LEU 73 + HB2 LEU 73 OK 81 81 100 100 2.6-3.0 3.0=100 HG LEU 73 +?HB3 LEU 73 OK 63 69 100 92 2.3-3.0 2.1/1920=43, 1910=38...(7) QD1 LEU 65 - HB2 LEU 73 far 0 89 0 - 9.8-10.8 Violated in 0 structures by 0.00 A. Peak 1902 from c13no.peaks (1.77, 1.26, 42.84 ppm; 4.66 A): 2 out of 19 assignments used, quality = 1.00: QE MET 83 + HB2 LEU 73 OK 100 100 100 100 1.9-4.1 8122/3.0=95, 1782/3.1=84...(11) QE MET 83 +?HB3 LEU 73 OK 21 90 25 93 3.4-4.9 1641/2679=43...(6) HB3 ARG 74 - HB2 LEU 73 far 0 60 0 - 6.3-7.1 HG2 ARG 78 - HB2 LEU 73 far 0 100 0 - 6.5-9.9 QB LEU 84 - HB2 LEU 73 far 0 95 0 - 7.1-8.1 HB2 LEU 86 - HB2 LEU 73 far 0 100 0 - 7.2-9.0 HG2 ARG 70 - HB2 LEU 73 far 0 73 0 - 7.3-7.9 QD LYS 80 - HB2 LEU 73 far 0 65 0 - 8.4-11.1 QB ARG 48 - HB2 LEU 73 far 0 93 0 - 8.9-13.2 HB3 GLU 41 - HB2 LEU 73 far 0 65 0 - 9.4-12.6 Violated in 0 structures by 0.00 A. Peak 1903 from c13no.peaks (2.13, 1.26, 42.84 ppm; 5.42 A increased from 4.82 A): 1 out of 13 assignments used, quality = 0.93: HG3 MET 83 + HB2 LEU 73 OK 93 93 100 100 3.3-5.3 2956/3.1=74, 2955/3.1=65...(18) HG3 MET 83 -?HB3 LEU 73 poor 20 82 35 68 4.3-6.3 2955/1920=39...(3) HG3 PRO 40 - HB2 LEU 73 far 0 71 0 - 7.6-9.2 QG GLU 90 - HB2 LEU 73 far 0 100 0 - 8.1-11.1 QB GLN 71 - HB2 LEU 73 far 0 100 0 - 8.3-8.9 QB GLU 85 - HB2 LEU 73 far 0 95 0 - 9.5-10.4 HB2 LEU 68 - HB2 LEU 73 far 0 65 0 - 10.0-12.0 Violated in 2 structures by 0.01 A. Peak 1904 from c13no.peaks (3.63, 0.97, 42.84 ppm; 5.50 A): 1 out of 1 assignment used, quality = 0.82: HA ARG 70 +?HB3 LEU 73 OK 82 95 90 97 4.2-5.6 319/753=85, 2610/999=68 Violated in 1 structures by 0.01 A. Peak 1905 from c13no.peaks (3.63, 1.26, 42.84 ppm; 5.40 A): 1 out of 2 assignments used, quality = 0.65: HA ARG 70 +?HB3 LEU 73 OK 65 83 85 93 4.2-5.6 2688/2679=78...(3) HA ARG 70 - HB2 LEU 73 poor 19 95 20 - 5.3-5.8 Violated in 2 structures by 0.01 A. Peak 1906 from c13no.peaks (8.00, 0.97, 42.84 ppm; 4.47 A): 1 out of 2 assignments used, quality = 0.99: H LEU 73 +?HB3 LEU 73 OK 99 99 100 100 2.1-2.9 753=100, 1928/1919=95...(10) 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 3.4-3.6 4.0=100 H LEU 73 +?HB3 LEU 73 OK 88 89 100 99 2.1-2.9 319/1905=47...(8) H ARG 78 - HB2 LEU 73 far 0 63 0 - 6.6-7.9 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 2.6-3.0 3.0=100 ?HB3 LEU 73 + HG LEU 73 OK 85 92 100 93 2.3-3.0 1920/2.1=45, 243/2.1=42...(7) HG3 GLN 91 - HG LEU 73 far 0 83 0 - 9.5-14.3 Violated in 0 structures by 0.00 A. Peak 1911 from c13no.peaks (1.26, 0.97, 42.84 ppm; 3.80 A): 1 out of 2 assignments used, quality = 1.00: HB2 LEU 73 +?HB3 LEU 73 OK 100 100 100 100 1.8-1.8 1900=100, 3.1/1919=90...(9) Violated in 0 structures by 0.00 A. Peak 1912 from c13no.peaks (1.78, 0.79, 27.31 ppm; 4.08 A): 1 out of 7 assignments used, quality = 1.00: QE MET 83 + HG LEU 73 OK 100 100 100 100 2.4-3.7 8122=94, 1782/2.1=86...(11) HB3 ARG 74 - HG LEU 73 far 0 81 0 - 5.0-7.4 QB LEU 84 - HG LEU 73 far 0 81 0 - 5.7-6.8 HG2 ARG 78 - HG LEU 73 far 0 99 0 - 6.6-10.6 HG LEU 86 - HG LEU 73 far 0 60 0 - 6.8-8.4 HB2 LEU 86 - HG LEU 73 far 0 96 0 - 7.4-9.5 QB ARG 48 - HG LEU 73 far 0 99 0 - 8.8-14.1 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 3 assignments used, quality = 0.00: HG3 GLU 76 - HG LEU 73 far 0 97 0 - 5.8-8.7 HG2 PRO 40 - HG LEU 73 far 0 63 0 - 8.5-11.0 HB VAL 88 - HG LEU 73 far 0 63 0 - 8.7-11.2 Violated in 20 structures by 1.32 A. Peak 1914 from c13no.peaks (3.23, 0.79, 27.31 ppm; 4.82 A): 1 out of 2 assignments used, quality = 1.00: HA LEU 73 + HG LEU 73 OK 100 100 100 100 3.4-3.8 4.3=100 HD2 ARG 70 - HG LEU 73 far 0 100 0 - 6.6-7.8 Violated in 0 structures by 0.00 A. Peak 1915 from c13no.peaks (0.28, 0.79, 27.31 ppm; 3.05 A): 1 out of 3 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 16 39 100 41 2.3-3.0 1777/2.1=19, 210/1934=8...(6) HB3 ARG 44 - HG LEU 73 far 0 93 0 - 6.4-11.6 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 6 assignments used, quality = 0.98: QD1 LEU 84 + QD1 LEU 73 OK 89 93 100 95 1.7-2.0 2997=78, 3067/2.1=34...(10) QD1 LEU 87 + QD1 LEU 73 OK 75 93 83 98 1.7-3.0 3115=64, 3133/2.1=28...(23) ?HB3 LEU 73 + QD1 LEU 73 OK 45 96 83 57 1.9-3.2 1932/2.1=15, 209/210=15...(7) QD1 LEU 65 - QD1 LEU 73 far 0 100 0 - 6.7-8.0 QD2 LEU 45 - QD1 LEU 73 far 0 73 0 - 8.8-11.2 QD2 LEU 89 - QD1 LEU 73 far 0 90 0 - 9.3-10.8 Violated in 0 structures by 0.00 A. Peak 1919 from c13no.peaks (0.97, 0.28, 26.98 ppm; 3.06 A): 1 out of 4 assignments used, quality = 0.85: ?HB3 LEU 73 + QD1 LEU 73 OK 85 100 85 100 1.9-3.2 1895=70, 1896/2.1=64...(13) QD2 LEU 87 - QD1 LEU 73 far 0 65 0 - 3.3-4.7 QD2 LEU 68 - QD1 LEU 73 far 0 100 0 - 6.3-7.6 HG LEU 65 - QD1 LEU 73 far 0 100 0 - 6.7-10.2 Violated in 2 structures by 0.01 A. Peak 1920 from c13no.peaks (1.26, 0.28, 26.98 ppm; 3.61 A): 2 out of 3 assignments used, quality = 1.00: HB2 LEU 73 + QD1 LEU 73 OK 100 100 100 100 2.4-3.2 3.1=100 ?HB3 LEU 73 + QD1 LEU 73 OK 84 92 100 92 1.9-3.2 242=38, 1910/2.1=35...(8) HG3 GLN 91 - QD1 LEU 73 far 0 83 0 - 8.2-10.6 Violated in 0 structures by 0.00 A. Peak 1921 from c13no.peaks (1.78, 0.28, 26.98 ppm; 3.51 A increased from 3.30 A): 2 out of 9 assignments used, quality = 0.99: QE MET 83 + QD1 LEU 73 OK 99 99 100 100 1.8-3.4 1635=99, 8122/2.1=84...(16) HG LEU 87 + QD1 LEU 73 OK 49 65 75 100 2.0-4.4 2.1/3115=80, 2.1/8223=42...(20) QB LEU 84 - QD1 LEU 73 far 0 68 0 - 3.9-4.7 HB3 ARG 74 - QD1 LEU 73 far 0 90 0 - 4.5-5.9 HG LEU 86 - QD1 LEU 73 far 0 73 0 - 5.0-7.3 HB2 LEU 86 - QD1 LEU 73 far 0 89 0 - 5.8-7.9 HG2 ARG 78 - QD1 LEU 73 far 0 95 0 - 6.2-9.0 QB ARG 48 - QD1 LEU 73 far 0 100 0 - 7.5-10.2 HB3 GLU 41 - QD1 LEU 73 far 0 93 0 - 9.4-11.3 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 4 assignments used, quality = 0.97: HA LEU 73 + QD1 LEU 73 OK 97 97 100 100 3.2-4.0 4.1=90, 2.9/1919=75...(34) QD ARG 74 - QD1 LEU 73 far 0 60 0 - 4.2-5.8 HD2 ARG 70 - QD1 LEU 73 far 0 100 0 - 4.5-5.4 QD ARG 46 - QD1 LEU 73 far 0 57 0 - 9.2-11.3 Violated in 1 structures by 0.00 A. Peak 1923 from c13no.peaks (3.74, 0.28, 26.98 ppm; 4.52 A): 1 out of 2 assignments used, quality = 0.78: HA LEU 84 + QD1 LEU 73 OK 78 78 100 100 2.6-3.8 2940=78, 4.0/2997=76...(14) HA VAL 88 - QD1 LEU 73 far 0 71 0 - 6.5-8.3 Violated in 0 structures by 0.00 A. Peak 1924 from c13no.peaks (3.66, 0.28, 26.98 ppm; 5.50 A increased from 4.58 A): 1 out of 1 assignment used, quality = 0.45: HA MET 83 + QD1 LEU 73 OK 45 100 45 100 5.2-5.7 2972=99, 2973/2.1=97...(10) Violated in 16 structures by 0.15 A. Peak 1925 from c13no.peaks (7.12, 0.28, 26.98 ppm; 4.00 A): 2 out of 2 assignments used, quality = 0.94: HE3 TRP 72 + QD1 LEU 73 OK 82 100 83 99 2.9-4.6 210=59, 208/3.1=56...(12) HZ3 TRP 72 + QD1 LEU 73 OK 66 85 78 100 3.2-5.7 218/2.1=50, 217=46...(17) Violated in 2 structures by 0.05 A. Peak 1926 from c13no.peaks (7.37, 0.28, 26.98 ppm; 4.40 A): 1 out of 5 assignments used, quality = 0.72: H TRP 72 + QD1 LEU 73 OK 72 76 100 94 3.1-3.7 4.7/1928=52, 1935/2.1=49...(8) HH2 TRP 72 - QD1 LEU 73 far 0 60 0 - 4.5-6.7 QE PHE 47 - QD1 LEU 73 far 0 100 0 - 4.9-6.7 HZ2 TRP 72 - QD1 LEU 73 far 0 100 0 - 5.5-6.6 H GLU 67 - QD1 LEU 73 far 0 85 0 - 6.5-7.3 Violated in 0 structures by 0.00 A. Peak 1927 from c13no.peaks (7.57, 0.28, 26.98 ppm; 5.50 A increased from 4.99 A): 1 out of 2 assignments used, quality = 0.82: H LEU 87 + QD1 LEU 73 OK 82 100 83 100 4.3-5.9 1103=100, 1104/3115=96...(10) H ARG 46 - QD1 LEU 73 far 0 73 0 - 9.6-11.1 Violated in 2 structures by 0.05 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 1.9-2.7 755=72, 1936/2.1=55...(15) 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 1.8-2.9 290/1928=82, 1002=81...(9) H ARG 48 - QD1 LEU 73 far 0 73 0 - 8.5-10.1 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 1 assignment used, quality = 0.99: QD2 LEU 73 + QD1 LEU 73 OK 99 99 100 100 1.9-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 1931 from c13no.peaks (0.80, -0.65, 21.81 ppm; 3.25 A): 2 out of 4 assignments used, quality = 1.00: HG LEU 73 + QD2 LEU 73 OK 96 96 100 100 2.1-2.1 2.1=100 ?HB3 LEU 73 + QD2 LEU 73 OK 90 97 100 93 2.5-2.9 8229/3134=60...(8) QD1 LEU 89 - QD2 LEU 73 far 0 92 0 - 7.1-8.1 QD1 LEU 45 - QD2 LEU 73 far 0 86 0 - 9.5-12.7 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 6 assignments used, quality = 1.00: QD1 LEU 87 + QD2 LEU 73 OK 100 100 100 100 1.6-1.9 3115/2.1=71, 3133=60...(28) QD1 LEU 84 + QD2 LEU 73 OK 96 100 98 99 1.9-3.0 3067=78, 8312/2.1=76...(15) ?HB3 LEU 73 + QD2 LEU 73 OK 65 94 100 69 2.5-2.9 209/211=21, 1918/2.1=20...(7) QD1 LEU 65 - QD2 LEU 73 far 0 95 0 - 6.8-8.8 QD2 LEU 89 - QD2 LEU 73 far 0 99 0 - 8.8-9.8 QD2 LEU 45 - QD2 LEU 73 far 0 95 0 - 9.3-12.7 Violated in 0 structures by 0.00 A. Peak 1933 from c13no.peaks (0.74, 0.97, 42.84 ppm; 4.01 A): 1 out of 4 assignments used, quality = 0.90: QD1 LEU 87 +?HB3 LEU 73 OK 90 100 90 100 1.9-4.2 3115/1919=94...(9) Violated in 1 structures by 0.01 A. Peak 1934 from c13no.peaks (7.12, 0.79, 27.31 ppm; 5.50 A increased from 4.80 A): 1 out of 2 assignments used, quality = 0.62: HE3 TRP 72 + HG LEU 73 OK 62 96 65 100 3.1-5.8 208/3.0=87, 211/2.1=78...(9) HZ3 TRP 72 - HG LEU 73 poor 14 68 20 - 3.6-6.4 Violated in 15 structures by 0.12 A. Peak 1935 from c13no.peaks (7.37, 0.79, 27.31 ppm; 5.50 A increased from 4.90 A): 1 out of 4 assignments used, quality = 0.80: H TRP 72 + HG LEU 73 OK 80 81 100 100 4.0-5.5 1926/2.1=95, 4.7/1936=70...(6) HZ2 TRP 72 - HG LEU 73 far 2 100 3 - 5.5-7.2 QE PHE 47 - HG LEU 73 far 0 100 0 - 5.8-8.7 H GLU 67 - HG LEU 73 far 0 81 0 - 8.2-10.6 Violated in 1 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 2.0-3.8 1928/2.1=82, 753/3.0=69...(16) H ARG 78 - HG LEU 73 far 0 65 0 - 5.8-8.7 Violated in 0 structures by 0.00 A. Peak 1937 from c13no.peaks (0.73, 1.61, 27.30 ppm; 3.30 A): 1 out of 5 assignments used, quality = 1.00: QD2 LEU 45 + HG LEU 45 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 84 - QG ARG 74 far 0 54 0 - 5.5-6.2 QD1 LEU 87 - QG ARG 74 far 0 54 0 - 6.1-7.4 QD2 LEU 45 - QG ARG 74 far 0 60 0 - 9.3-12.5 Violated in 0 structures by 0.00 A. Peak 1938 from c13no.peaks (0.82, 1.61, 27.30 ppm; 3.70 A): 1 out of 4 assignments used, quality = 1.00: QD1 LEU 45 + HG LEU 45 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 73 - QG ARG 74 far 0 28 0 - 4.2-6.4 QD1 LEU 45 - QG ARG 74 far 0 60 0 - 10.0-11.8 Violated in 0 structures by 0.00 A. Peak 1939 from c13no.peaks (1.39, 0.82, 25.73 ppm; 3.05 A): 1 out of 7 assignments used, quality = 0.95: HB3 LEU 45 + QD1 LEU 45 OK 95 100 95 100 2.2-2.6 3.1=93, 1.8/1941=52...(15) QB ALA 115 - QD1 LEU 89 far 0 51 0 - 3.7-4.9 HB3 LEU 93 - QD1 LEU 89 far 0 42 0 - 5.4-8.9 HG LEU 62 - QD1 LEU 89 far 0 61 0 - 7.1-9.8 HG LEU 62 - QD1 LEU 389 far 0 61 0 - 9.8-11.9 Violated in 2 structures by 0.01 A. Peak 1940 from c13no.peaks (1.61, 0.82, 25.73 ppm; 3.09 A): 1 out of 10 assignments used, quality = 1.00: HG LEU 45 + QD1 LEU 45 OK 100 100 100 100 2.1-2.1 2.1=100 QG ARG 48 - QD1 LEU 45 far 0 100 0 - 4.0-8.9 QB ALA 43 - QD1 LEU 45 far 0 100 0 - 5.4-6.4 QG ARG 48 - QD1 LEU 89 far 0 60 0 - 5.9-11.0 QB ALA 95 - QD1 LEU 89 far 0 61 0 - 7.5-9.3 QG ARG 66 - QD1 LEU 389 far 0 39 0 - 7.8-10.6 QG ARG 66 - QD1 LEU 89 far 0 39 0 - 9.2-10.8 QG ARG 74 - QD1 LEU 45 far 0 63 0 - 10.0-11.8 Violated in 0 structures by 0.00 A. Peak 1941 from c13no.peaks (1.76, 0.82, 25.73 ppm; 2.92 A): 2 out of 11 assignments used, quality = 1.00: HB2 LEU 45 + QD1 LEU 45 OK 99 100 100 99 2.0-2.4 3.1=82, 1.8/1939=63...(13) HG LEU 89 + QD1 LEU 89 OK 38 38 100 100 2.1-2.1 2.1=100 HB2 LEU 86 - QD1 LEU 89 far 1 57 3 - 2.9-5.0 HG3 PRO 109 - QD1 LEU 89 far 0 59 0 - 4.0-5.8 HB2 ARG 108 - QD1 LEU 89 far 0 58 0 - 5.2-8.2 QB ARG 48 - QD1 LEU 45 far 0 65 0 - 5.3-8.0 QB ARG 48 - QD1 LEU 89 far 0 33 0 - 6.5-11.8 QB LEU 84 - QD1 LEU 89 far 0 61 0 - 7.0-8.7 HB2 LEU 62 - QD1 LEU 89 far 0 61 0 - 7.9-9.1 QE MET 83 - QD1 LEU 89 far 0 47 0 - 8.4-9.9 Violated in 0 structures by 0.00 A. Peak 1942 from c13no.peaks (1.40, 0.73, 23.40 ppm; 2.70 A): 2 out of 6 assignments used, quality = 0.84: QB ALA 115 + QD2 LEU 89 OK 64 96 95 70 1.7-2.8 1680=35, 3742/3744=19...(8) HB3 LEU 45 + QD2 LEU 45 OK 55 99 58 97 2.2-3.2 3.1=65, 1939/2.1=48...(12) HB3 LEU 93 - QD2 LEU 89 far 0 59 0 - 4.5-6.4 HG LEU 62 - QD2 LEU 89 far 0 98 0 - 5.8-8.7 HG LEU 62 - QD2 LEU 389 far 0 98 0 - 7.8-10.8 Violated in 0 structures by 0.00 A. Peak 1943 from c13no.peaks (1.63, 0.73, 23.40 ppm; 2.96 A): 1 out of 7 assignments used, quality = 0.97: HG LEU 45 + QD2 LEU 45 OK 97 97 100 100 2.1-2.1 2.1=100 QG ARG 46 - QD2 LEU 45 far 0 81 0 - 3.3-5.7 QG ARG 48 - QD2 LEU 45 far 0 99 0 - 3.8-6.9 QB ALA 43 - QD2 LEU 45 far 0 89 0 - 5.3-7.0 QB ALA 95 - QD2 LEU 89 far 0 90 0 - 5.6-7.4 QG ARG 48 - QD2 LEU 89 far 0 96 0 - 6.2-10.2 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 11 assignments used, quality = 0.82: HG LEU 89 + QD2 LEU 89 OK 70 70 100 100 2.1-2.1 2.1=100 HB2 LEU 45 + QD2 LEU 45 OK 42 100 43 99 2.3-3.2 3.1=77, 3.0/764=44...(12) HG3 PRO 109 - QD2 LEU 89 poor 7 97 25 28 2.5-3.7 1682/1942=16, 1262/3199=15 QB ARG 48 - QD2 LEU 45 far 0 65 0 - 4.7-6.5 HB2 LEU 86 - QD2 LEU 89 far 0 95 0 - 5.4-7.4 HB2 LEU 62 - QD2 LEU 89 far 0 98 0 - 6.1-7.9 HB2 ARG 108 - QD2 LEU 89 far 0 96 0 - 6.3-8.1 QB ARG 48 - QD2 LEU 89 far 0 62 0 - 7.0-10.9 QB LEU 84 - QD2 LEU 89 far 0 98 0 - 8.5-9.5 HB2 LEU 62 - QD2 LEU 389 far 0 98 0 - 9.4-11.0 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 1 assignment used, quality = 0.89: QD2 LEU 45 + HB3 LEU 45 OK 89 89 100 100 2.2-3.2 3.1=100 Violated in 0 structures by 0.00 A. Peak 1947 from c13no.peaks (0.82, 1.39, 42.19 ppm; 3.33 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 45 + HB3 LEU 45 OK 100 100 100 100 2.2-2.6 3.1=100 Violated in 0 structures by 0.00 A. Peak 1948 from c13no.peaks (4.04, 0.82, 25.73 ppm; 3.54 A increased from 3.33 A): 1 out of 5 assignments used, quality = 0.81: HA ALA 42 + QD1 LEU 45 OK 81 83 100 98 2.6-3.5 1581=94, 1583/3.1=46...(4) HA GLU 90 - QD1 LEU 89 poor 18 61 50 60 2.0-4.4 ~1145=24, ~3186=21...(4) HA ALA 43 - QD1 LEU 45 far 0 99 0 - 5.2-6.1 HA2 GLY 39 - QD1 LEU 45 far 0 76 0 - 7.1-8.6 HA LEU 68 - QD1 LEU 45 far 0 63 0 - 8.4-11.7 Violated in 0 structures by 0.00 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 2.8-4.3 685/3.0=76, 687/3.0=73...(10) H LEU 45 - QG ARG 74 far 0 60 0 - 9.9-10.9 Violated in 4 structures by 0.01 A. Peak 1950 from c13no.peaks (8.12, 0.82, 25.73 ppm; 4.27 A increased from 4.02 A): 1 out of 4 assignments used, quality = 1.00: H LEU 45 + QD1 LEU 45 OK 100 100 100 100 2.1-4.1 688=95, 685/3.1=76...(12) H LEU 93 - QD1 LEU 89 far 5 45 10 - 4.2-6.9 H LEU 62 - QD1 LEU 89 far 0 60 0 - 8.6-10.0 H GLN 64 - QD1 LEU 389 far 0 52 0 - 9.6-10.8 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): 1 out of 5 assignments used, quality = 0.75: H ALA 42 + QD1 LEU 45 OK 75 98 78 98 4.5-5.8 2.9/1581=96, ~1583=54 H ALA 43 - QD1 LEU 45 far 10 68 15 - 4.9-6.0 H GLU 85 - QD1 LEU 89 far 0 54 0 - 6.0-8.3 H VAL 119 - QD1 LEU 89 far 0 45 0 - 8.7-10.7 HE21 GLN 71 - QD1 LEU 45 far 0 81 0 - 9.2-13.1 Violated in 3 structures by 0.04 A. Peak 1952 from c13no.peaks (7.55, 0.82, 25.73 ppm; 4.45 A): 1 out of 2 assignments used, quality = 1.00: H ARG 46 + QD1 LEU 45 OK 100 100 100 100 3.7-4.4 669=88, 665/3.1=79...(6) H LEU 87 - QD1 LEU 89 far 1 41 3 - 4.5-5.7 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 5 assignments used, quality = 1.00: H LEU 45 + QD2 LEU 45 OK 100 100 100 100 2.1-4.3 3.0/764=87, 4.7=80...(10) H LEU 93 + QD2 LEU 89 OK 47 81 85 68 3.0-4.6 444/3185=46, 4.6/3200=37 H LEU 62 - QD2 LEU 89 far 0 98 0 - 7.2-8.8 H GLN 64 - QD2 LEU 389 far 0 90 0 - 7.8-9.0 H LEU 62 - QD2 LEU 389 far 0 98 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 1954 from c13no.peaks (8.37, 0.73, 23.40 ppm; 5.50 A increased from 4.85 A): 1 out of 2 assignments used, quality = 0.77: H ARG 48 + QD2 LEU 45 OK 77 100 78 100 4.9-5.7 748=100, 1958/764=87 H ASP 120 - QD2 LEU 89 far 0 83 0 - 8.3-10.2 Violated in 11 structures by 0.04 A. Peak 1955 from c13no.peaks (7.54, 0.73, 23.40 ppm; 4.56 A): 1 out of 2 assignments used, quality = 1.00: H ARG 46 + QD2 LEU 45 OK 100 100 100 100 3.5-4.5 3.6/764=82, 665/3.1=81...(6) H LEU 87 - QD2 LEU 89 far 0 62 0 - 6.5-7.5 Violated in 1 structures by 0.00 A. Peak 1956 from c13no.peaks (7.56, 3.76, 58.37 ppm; 4.70 A): 1 out of 2 assignments used, quality = 0.90: H ARG 46 + HA LEU 45 OK 90 90 100 100 3.5-3.6 3.6=100 H LEU 87 - HA LEU 62 far 0 78 0 - 7.9-8.8 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 5 assignments used, quality = 1.00: H LEU 45 + HA LEU 45 OK 100 100 100 100 2.8-2.8 3.0=100 H LEU 62 + HA LEU 62 OK 82 82 100 100 2.6-2.7 2.9=100 H GLN 64 - HA LEU 62 far 0 72 0 - 4.6-5.1 H LEU 93 - HA LEU 62 far 0 64 0 - 6.0-7.1 H LEU 62 - HA LEU 362 far 0 82 0 - 9.2-10.2 Violated in 0 structures by 0.00 A. Peak 1958 from c13no.peaks (8.37, 3.76, 58.37 ppm; 4.47 A): 1 out of 2 assignments used, quality = 0.69: H ARG 48 + HA LEU 45 OK 69 100 95 73 3.9-4.5 1954/764=47, 132/673=44 H ARG 48 - HA LEU 62 far 0 82 0 - 9.2-10.0 Violated in 1 structures by 0.00 A. Peak 1959 from c13no.peaks (7.55, 3.98, 60.00 ppm; 3.79 A): 1 out of 1 assignment used, quality = 1.00: H ARG 46 + HA ARG 46 OK 100 100 100 100 2.8-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 1960 from c13no.peaks (7.55, 1.92, 30.92 ppm; 3.55 A): 1 out of 1 assignment used, quality = 1.00: H ARG 46 + QB ARG 46 OK 100 100 100 100 2.3-2.9 3.4=100 Violated in 0 structures by 0.00 A. Peak 1961 from c13no.peaks (7.55, 1.65, 28.60 ppm; 4.11 A): 1 out of 1 assignment used, quality = 0.97: H ARG 46 + QG ARG 46 OK 97 97 100 100 1.8-3.0 664/2.1=91, 4.3=89...(7) Violated in 0 structures by 0.00 A. Peak 1962 from c13no.peaks (7.56, 3.25, 43.81 ppm; 4.56 A): 1 out of 1 assignment used, quality = 0.90: H ARG 46 + QD ARG 46 OK 90 90 100 100 1.9-2.4 661=90, 664/2.3=88...(7) Violated in 0 structures by 0.00 A. Peak 1963 from c13no.peaks (7.37, 3.25, 43.81 ppm; 4.24 A): 1 out of 5 assignments used, quality = 0.83: H ARG 103 + QD ARG 103 OK 83 90 93 100 3.2-4.4 3562/2.5=74, 3564/2.5=72...(13) H ILE 100 - QD ARG 103 far 0 95 0 - 5.5-7.4 H TRP 72 - QD ARG 46 far 0 73 0 - 7.5-10.6 QE PHE 47 - QD ARG 46 far 0 100 0 - 8.3-9.1 H GLU 67 - QD ARG 46 far 0 87 0 - 9.6-13.8 Violated in 4 structures by 0.02 A. Peak 1964 from c13no.peaks (3.24, 1.65, 28.60 ppm; 3.37 A): 1 out of 4 assignments used, quality = 0.97: QD ARG 46 + QG ARG 46 OK 97 97 100 100 2.0-2.1 2.1=100 HB2 PHE 47 - QG ARG 46 far 0 60 0 - 5.0-6.9 HB2 PHE 50 - QG ARG 46 far 0 92 0 - 6.4-8.9 HD2 ARG 70 - QG ARG 46 far 0 90 0 - 8.6-13.4 Violated in 0 structures by 0.00 A. Peak 1965 from c13no.peaks (1.94, 1.65, 28.60 ppm; 2.77 A): 1 out of 4 assignments used, quality = 0.97: QB ARG 46 + QG ARG 46 OK 97 97 100 100 2.0-2.0 2.1=100 HB3 GLU 125 - QG ARG 346 far 0 100 0 - 8.9-21.8 HB3 GLU 113 - QG ARG 346 far 0 89 0 - 9.3-13.8 HB2 LEU 65 - QG ARG 46 far 0 97 0 - 9.5-12.2 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 8 assignments used, quality = 0.99: QB ARG 46 + QD ARG 46 OK 97 97 100 100 2.0-2.5 2.3=100 HB3 ARG 103 + QD ARG 103 OK 71 80 100 89 2.0-2.4 3.4=54, 3.0/3552=28...(10) HG LEU 122 - QD ARG 103 far 2 97 3 - 2.7-5.5 HB3 GLU 125 - QD ARG 103 far 0 97 0 - 3.3-8.7 HB3 GLN 101 - QD ARG 103 far 0 87 0 - 7.4-8.5 HG LEU 118 - QD ARG 103 far 0 97 0 - 9.3-10.2 HB3 GLU 113 - QD ARG 346 far 0 89 0 - 9.7-15.1 HB2 LEU 65 - QD ARG 46 far 0 97 0 - 9.8-12.5 Violated in 0 structures by 0.00 A. Peak 1968 from c13no.peaks (1.65, 3.25, 43.81 ppm; 2.89 A): 1 out of 1 assignment used, quality = 1.00: QG ARG 46 + QD ARG 46 OK 100 100 100 100 2.0-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 1969 from c13no.peaks (7.25, 3.04, 39.68 ppm; 4.29 A): 1 out of 3 assignments used, quality = 1.00: QD PHE 47 + HB3 PHE 47 OK 100 100 100 100 2.3-2.7 2.4=100 HE21 GLN 105 - HB3 PHE 92 far 0 61 0 - 8.1-10.7 QD PHE 47 - HB3 PHE 92 far 0 66 0 - 8.1-9.1 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 2.1-2.9 4.1=100 HE21 GLN 64 - HB3 PHE 47 far 0 99 0 - 9.1-12.0 HE21 GLN 64 - HB3 PHE 392 far 0 65 0 - 9.2-10.3 HE21 GLN 64 - HB3 PHE 92 far 0 65 0 - 9.5-11.9 Violated in 0 structures by 0.00 A. Peak 1971 from c13no.peaks (7.66, 3.27, 39.68 ppm; 4.91 A): 1 out of 2 assignments used, quality = 0.99: H PHE 47 + HB2 PHE 47 OK 99 99 100 100 2.1-3.0 4.1=100 HE21 GLN 64 - HB2 PHE 47 far 0 99 0 - 9.5-12.2 Violated in 0 structures by 0.00 A. Peak 1972 from c13no.peaks (7.25, 3.27, 39.68 ppm; 4.61 A): 1 out of 1 assignment used, quality = 1.00: QD PHE 47 + HB2 PHE 47 OK 100 100 100 100 2.3-2.7 2.4=100 Violated in 0 structures by 0.00 A. Peak 1973 from c13no.peaks (7.25, 4.43, 60.22 ppm; 4.09 A): 1 out of 1 assignment used, quality = 1.00: QD PHE 47 + HA PHE 47 OK 100 100 100 100 2.0-3.3 3.7=100 Violated in 0 structures by 0.00 A. Peak 1974 from c13no.peaks (1.56, 4.43, 60.22 ppm; 4.29 A): 0 out of 3 assignments used, quality = 0.00: QG ARG 66 - HA PHE 47 far 0 60 0 - 8.1-9.9 QB ALA 63 - HA PHE 47 far 0 95 0 - 8.2-9.7 Violated in 20 structures by 3.61 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 1.8-3.0 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; 4.79 A): 0 out of 1 assignment used, quality = 0.00: HB3 TRP 72 - HB2 PHE 47 far 2 97 3 - 4.5-6.4 Violated in 20 structures by 0.84 A. Peak 1977 from c13no.peaks (1.79, 2.84, 42.84 ppm; 4.03 A): 1 out of 6 assignments used, quality = 1.00: QB ARG 48 + QD ARG 48 OK 100 100 100 100 1.9-2.4 2.2=100 HG LEU 87 - QD ARG 48 far 0 78 0 - 6.1-10.0 HB3 GLU 41 - QD ARG 48 far 0 98 0 - 6.1-10.3 HB2 LEU 86 - QD ARG 48 far 0 78 0 - 7.8-12.6 HG LEU 86 - QD ARG 48 far 0 85 0 - 9.6-14.3 QE MET 83 - QD ARG 48 far 0 95 0 - 9.9-13.4 Violated in 0 structures by 0.00 A. Peak 1978 from c13no.peaks (1.63, 2.84, 42.84 ppm; 3.81 A): 1 out of 6 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 0 90 0 - 4.3-8.7 QB ALA 43 - QD ARG 48 far 0 78 0 - 6.3-8.9 QG ARG 46 - QD ARG 48 far 0 90 0 - 6.5-9.3 QB ALA 95 - QD ARG 48 far 0 85 0 - 7.9-10.7 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 1 assignment used, quality = 1.00: QD ARG 48 + QB ARG 48 OK 100 100 100 100 1.9-2.4 2.2=100 Violated in 0 structures by 0.00 A. Peak 1981 from c13no.peaks (7.23, 2.84, 42.84 ppm; 4.58 A): 1 out of 2 assignments used, quality = 0.93: QD PHE 47 + QD ARG 48 OK 93 97 98 99 2.1-4.6 2.2/1982=62, 1987/2.1=56...(7) HE21 GLN 105 - QD ARG 48 far 0 73 0 - 6.5-10.3 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 3 assignments used, quality = 0.87: QE PHE 47 + QD ARG 48 OK 87 87 100 100 2.0-4.9 2.2/1981=86, 1345/2.5=80...(6) HH2 TRP 72 - QD ARG 48 far 5 97 5 - 5.0-9.0 HZ2 TRP 72 - QD ARG 48 far 0 78 0 - 5.3-9.9 Violated in 0 structures by 0.00 A. Peak 1983 from c13no.peaks (8.38, 2.84, 42.84 ppm; 5.15 A): 1 out of 1 assignment used, quality = 0.99: H ARG 48 + QD ARG 48 OK 99 99 100 100 2.4-4.6 744=99, 747/2.1=95...(4) 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 1 assignment used, quality = 0.00: H GLN 105 - QD ARG 48 far 0 60 0 - 8.8-14.2 Violated in 20 structures by 6.73 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 2 assignments used, quality = 1.00: QD PHE 47 + QG ARG 48 OK 100 100 100 100 2.2-4.4 1981/2.1=85, 2.2/1988=72...(8) HE21 GLN 105 - QG ARG 48 far 0 93 0 - 6.1-10.4 Violated in 0 structures by 0.00 A. Peak 1988 from c13no.peaks (7.39, 1.62, 26.01 ppm; 5.50 A): 1 out of 4 assignments used, quality = 0.85: QE PHE 47 + QG ARG 48 OK 85 87 98 100 2.6-5.4 1982/2.1=86, 1345/3.0=82...(8) HH2 TRP 72 - QG ARG 48 far 0 97 0 - 5.7-9.1 HZ2 TRP 72 - QG ARG 48 far 0 78 0 - 6.6-9.7 H GLU 67 - QG ARG 48 far 0 100 0 - 9.3-12.0 Violated in 1 structures by 0.01 A. Peak 1989 from c13no.peaks (8.37, 1.62, 26.01 ppm; 4.37 A): 1 out of 1 assignment used, quality = 1.00: H ARG 48 + QG ARG 48 OK 100 100 100 100 1.8-4.1 4.3=100 Violated in 0 structures by 0.00 A. Peak 1990 from c13no.peaks (9.92, 1.62, 26.01 ppm; 4.84 A): 1 out of 1 assignment used, quality = 0.99: HE ARG 48 + QG ARG 48 OK 99 99 100 100 2.1-3.3 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 1 assignment used, quality = 1.00: H ARG 48 + QB ARG 48 OK 100 100 100 100 2.1-2.9 3.2=100 Violated in 0 structures by 0.00 A. Peak 1992 from c13no.peaks (8.47, 1.78, 29.90 ppm; 4.37 A): 0 out of 0 assignments used, quality = 0.00: Peak 1993 from c13no.peaks (8.02, 1.78, 29.90 ppm; 4.56 A): 1 out of 1 assignment used, quality = 1.00: H CYS 49 + QB ARG 48 OK 100 100 100 100 3.4-4.0 4.0=100 Violated in 0 structures by 0.00 A. Peak 1994 from c13no.peaks (7.37, 1.78, 29.90 ppm; 5.37 A): 1 out of 4 assignments used, quality = 0.79: QE PHE 47 + QB ARG 48 OK 79 100 80 99 2.1-5.7 ~1981=65, ~1987=58...(6) HZ2 TRP 72 - QB ARG 48 far 0 100 0 - 6.3-11.1 H TRP 72 - QB ARG 48 far 0 78 0 - 8.9-11.5 H GLU 67 - QB ARG 48 far 0 83 0 - 9.9-11.3 Violated in 1 structures by 0.02 A. Peak 1995 from c13no.peaks (6.43, 3.83, 55.78 ppm; 5.47 A): 1 out of 1 assignment used, quality = 0.93: HE22 GLN 91 + HA ARG 48 OK 93 97 100 96 2.1-5.3 1.7/414=93, 1162/3.4=26 Violated in 1 structures by 0.00 A. Peak 1996 from c13no.peaks (6.69, 3.83, 55.78 ppm; 4.98 A): 1 out of 3 assignments used, quality = 0.84: HE21 GLN 91 + HA ARG 48 OK 84 87 100 97 2.9-4.6 414=84, 1.7/1995=69...(4) HE22 GLN 101 - HA ARG 48 far 0 76 0 - 7.2-9.6 HE22 GLN 105 - HA ARG 48 far 0 100 0 - 7.4-11.9 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 2 assignments used, quality = 0.99: H PHE 50 + HA ARG 48 OK 99 99 100 100 3.1-3.5 141/3.6=90, 770=90, 777/3.4=66 QD PHE 92 - HA ARG 48 far 0 89 0 - 8.2-9.7 Violated in 0 structures by 0.00 A. Peak 1998 from c13no.peaks (7.23, 3.83, 55.78 ppm; 5.45 A): 1 out of 2 assignments used, quality = 0.95: QD PHE 47 + HA ARG 48 OK 95 97 100 99 3.3-4.6 1981/4.4=67, 1987/3.4=64...(5) HE21 GLN 105 - HA ARG 48 far 0 73 0 - 8.4-12.4 Violated in 0 structures by 0.00 A. Peak 1999 from c13no.peaks (8.03, 3.83, 55.78 ppm; 5.16 A): 1 out of 1 assignment used, quality = 1.00: H CYS 49 + HA ARG 48 OK 100 100 100 100 3.0-3.1 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 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2001 from c13no.peaks (8.51, 3.83, 55.78 ppm; 4.97 A): 0 out of 2 assignments used, quality = 0.00: H LEU 68 - HA ARG 48 far 0 100 0 - 8.2-10.0 H LEU 89 - HA ARG 48 far 0 100 0 - 8.5-11.2 Violated in 20 structures by 3.17 A. Peak 2002 from c13no.peaks (4.00, 3.08, 27.44 ppm; 5.10 A): 1 out of 3 assignments used, quality = 0.89: HA ARG 46 + HB2 CYS 49 OK 89 90 100 98 1.7-3.0 2003/1.8=85, 757/760=75...(4) HA GLN 91 - HB2 CYS 49 far 0 65 0 - 7.4-11.9 QA GLY 121 - HB2 CYS 349 far 0 83 0 - 9.5-16.7 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 3 assignments used, quality = 0.89: HA ARG 46 + HB3 CYS 49 OK 89 92 100 97 1.8-3.3 2002/1.8=75, 757/761=73...(4) HA GLN 91 - HB3 CYS 49 far 0 68 0 - 7.6-11.2 QA GLY 121 - HB3 CYS 349 far 0 85 0 - 8.7-17.4 Violated in 0 structures by 0.00 A. Peak 2004 from c13no.peaks (6.88, 2.88, 27.44 ppm; 5.50 A): 1 out of 2 assignments used, quality = 0.97: H PHE 50 + HB3 CYS 49 OK 97 97 100 100 2.6-4.4 4.4=100 HE22 GLN 64 - HB3 CYS 49 far 0 95 0 - 5.7-13.2 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 1 assignment used, quality = 0.96: H CYS 49 + HB3 CYS 49 OK 96 96 100 100 2.2-3.4 4.0=100 Violated in 0 structures by 0.00 A. Peak 2006 from c13no.peaks (6.88, 3.08, 27.44 ppm; 5.38 A): 1 out of 2 assignments used, quality = 0.97: H PHE 50 + HB2 CYS 49 OK 97 97 100 100 3.7-4.3 4.4=100 HE22 GLN 64 - HB2 CYS 49 far 0 95 0 - 7.2-13.0 Violated in 0 structures by 0.00 A. Peak 2007 from c13no.peaks (8.04, 3.08, 27.44 ppm; 4.15 A): 1 out of 1 assignment used, quality = 0.99: H CYS 49 + HB2 CYS 49 OK 99 99 100 100 2.2-3.4 4.0=100 Violated in 0 structures by 0.00 A. Peak 2008 from c13no.peaks (1.62, 2.61, 40.84 ppm; 5.50 A increased from 4.79 A): 1 out of 6 assignments used, quality = 0.61: QB ALA 95 + HB3 PHE 50 OK 61 99 78 80 4.7-6.0 267/4.4=70, 1722/2.4=32 QG ARG 48 - HB3 PHE 50 far 13 100 13 - 5.1-7.1 QG ARG 46 - HB3 PHE 50 far 0 60 0 - 7.8-9.9 QG ARG 66 - HB3 PHE 50 far 0 65 0 - 8.9-12.3 QB ALA 43 - HB3 PHE 50 far 0 98 0 - 9.4-10.7 QB ALA 95 - HB3 PHE 350 far 0 99 0 - 9.5-11.1 Violated in 1 structures by 0.03 A. Peak 2009 from c13no.peaks (1.04, 2.61, 40.84 ppm; 5.50 A increased from 4.72 A): 1 out of 1 assignment used, quality = 0.30: QD1 LEU 68 + HB3 PHE 50 OK 30 100 30 100 4.0-6.0 2498=100, 2013/1.8=97 Violated in 18 structures by 0.32 A. Peak 2010 from c13no.peaks (0.74, 2.61, 40.84 ppm; 5.30 A): 1 out of 3 assignments used, quality = 0.96: QD1 LEU 65 + HB3 PHE 50 OK 96 96 100 100 3.9-4.8 2.1/2011=94, ~2014=73...(5) QD2 LEU 89 - HB3 PHE 50 far 0 100 0 - 8.5-11.7 QD2 LEU 45 - HB3 PHE 50 far 0 96 0 - 8.8-11.2 Violated in 0 structures by 0.00 A. Peak 2011 from c13no.peaks (0.59, 2.61, 40.84 ppm; 4.33 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 65 + HB3 PHE 50 OK 100 100 100 100 3.0-4.3 2370=100, 2014/1.8=76...(6) Violated in 0 structures by 0.00 A. Peak 2012 from c13no.peaks (1.61, 3.26, 40.84 ppm; 4.96 A): 0 out of 6 assignments used, quality = 0.00: QG ARG 48 - HB2 PHE 50 far 0 100 0 - 5.9-7.7 QB ALA 95 - HB2 PHE 50 far 0 100 0 - 6.0-6.6 QB ALA 43 - HB2 PHE 50 far 0 100 0 - 8.8-10.7 QG ARG 66 - HB2 PHE 50 far 0 78 0 - 8.8-11.4 QB ALA 95 - HB2 PHE 350 far 0 100 0 - 8.8-11.5 HG LEU 45 - HB2 PHE 50 far 0 100 0 - 9.1-12.6 Violated in 20 structures by 0.62 A. Peak 2013 from c13no.peaks (1.04, 3.26, 40.84 ppm; 4.59 A): 1 out of 1 assignment used, quality = 0.88: QD1 LEU 68 + HB2 PHE 50 OK 88 100 98 90 3.7-4.7 2009/1.8=56, 2484=51...(4) Violated in 3 structures by 0.01 A. Peak 2014 from c13no.peaks (0.59, 3.26, 40.84 ppm; 4.38 A): 1 out of 2 assignments used, quality = 0.92: QD2 LEU 65 + HB2 PHE 50 OK 92 100 93 100 3.0-4.5 2011/1.8=79, 2359=77...(7) HG2 ARG 44 - HB2 PHE 50 far 0 97 0 - 9.3-13.5 Violated in 1 structures by 0.01 A. Peak 2017 from c13no.peaks (6.90, 2.61, 40.84 ppm; 3.72 A): 1 out of 7 assignments used, quality = 1.00: H PHE 50 + HB3 PHE 50 OK 100 100 100 100 2.1-2.9 775=99, 772/1.8=86...(6) HE22 GLN 64 - HB3 PHE 50 far 0 63 0 - 5.1-9.0 QD PHE 92 - HB3 PHE 50 far 0 85 0 - 7.0-8.8 HZ PHE 92 - HB3 PHE 350 far 0 99 0 - 7.7-9.9 HE22 GLN 59 - HB3 PHE 50 far 0 92 0 - 8.0-11.2 HE22 GLN 59 - HB3 PHE 350 far 0 92 0 - 8.5-11.4 HZ PHE 92 - HB3 PHE 50 far 0 99 0 - 10.0-11.7 Violated in 0 structures by 0.00 A. Peak 2018 from c13no.peaks (7.72, 2.61, 40.84 ppm; 5.11 A): 1 out of 3 assignments used, quality = 1.00: H HIS 51 + HB3 PHE 50 OK 100 100 100 100 4.0-4.3 4.5=100 H ALA 63 - HB3 PHE 50 far 0 99 0 - 6.3-8.2 H GLU 90 - HB3 PHE 50 far 0 65 0 - 9.6-12.0 Violated in 0 structures by 0.00 A. Peak 2019 from c13no.peaks (7.02, 2.61, 40.84 ppm; 3.73 A): 1 out of 4 assignments used, quality = 1.00: QD PHE 50 + HB3 PHE 50 OK 100 100 100 100 2.3-2.6 2.4=100 HD2 HIS 51 - HB3 PHE 50 far 0 89 0 - 7.4-9.0 QE PHE 92 - HB3 PHE 350 far 0 60 0 - 8.1-9.5 QE PHE 92 - HB3 PHE 50 far 0 60 0 - 8.3-9.9 Violated in 0 structures by 0.00 A. Peak 2020 from c13no.peaks (7.28, 2.61, 40.84 ppm; 4.73 A): 1 out of 2 assignments used, quality = 0.99: QE PHE 50 + HB3 PHE 50 OK 99 99 100 100 4.4-4.4 4.4=100 HE21 GLN 105 - HB3 PHE 50 far 0 65 0 - 8.9-13.4 Violated in 0 structures by 0.00 A. Peak 2021 from c13no.peaks (6.90, 3.26, 40.84 ppm; 3.70 A): 1 out of 7 assignments used, quality = 1.00: H PHE 50 + HB2 PHE 50 OK 100 100 100 100 2.2-3.1 772=100, 775/1.8=84...(6) HE22 GLN 64 - HB2 PHE 50 far 5 63 8 - 3.5-8.1 HZ PHE 92 - HB2 PHE 350 far 0 99 0 - 6.5-10.2 HE22 GLN 59 - HB2 PHE 350 far 0 92 0 - 7.3-12.0 QD PHE 92 - HB2 PHE 50 far 0 85 0 - 7.9-9.3 QD PHE 92 - HB2 PHE 350 far 0 85 0 - 9.2-11.6 HE22 GLN 59 - HB2 PHE 50 far 0 92 0 - 9.5-11.9 Violated in 0 structures by 0.00 A. Peak 2022 from c13no.peaks (7.02, 3.26, 40.84 ppm; 3.80 A): 1 out of 4 assignments used, quality = 1.00: QD PHE 50 + HB2 PHE 50 OK 100 100 100 100 2.3-2.7 2.4=100 QE PHE 92 - HB2 PHE 350 far 0 60 0 - 7.1-9.7 HD2 HIS 51 - HB2 PHE 50 far 0 89 0 - 8.4-9.2 QE PHE 92 - HB2 PHE 50 far 0 60 0 - 9.4-10.4 Violated in 0 structures by 0.00 A. Peak 2023 from c13no.peaks (7.29, 3.26, 40.84 ppm; 4.85 A): 1 out of 1 assignment used, quality = 1.00: QE PHE 50 + HB2 PHE 50 OK 100 100 100 100 4.4-4.5 4.4=100 Violated in 0 structures by 0.00 A. Peak 2024 from c13no.peaks (7.71, 3.26, 40.84 ppm; 5.10 A): 1 out of 3 assignments used, quality = 0.97: H HIS 51 + HB2 PHE 50 OK 97 97 100 100 3.6-4.5 4.5=100 H ALA 63 - HB2 PHE 50 far 0 93 0 - 5.9-8.0 H THR 56 - HB2 PHE 50 far 0 100 0 - 9.2-12.0 Violated in 0 structures by 0.00 A. Peak 2025 from c13no.peaks (8.05, 2.61, 40.84 ppm; 5.40 A): 1 out of 1 assignment used, quality = 0.86: H CYS 49 + HB3 PHE 50 OK 86 87 100 99 4.5-5.3 141/775=85, 2026/1.8=80 Violated in 0 structures by 0.00 A. Peak 2026 from c13no.peaks (8.04, 3.26, 40.84 ppm; 5.41 A): 1 out of 1 assignment used, quality = 0.79: H CYS 49 + HB2 PHE 50 OK 79 96 83 100 4.0-5.7 141/772=93, 2025/1.8=81 Violated in 1 structures by 0.01 A. Peak 2027 from c13no.peaks (6.90, 4.14, 60.10 ppm; 3.86 A): 1 out of 5 assignments used, quality = 1.00: H PHE 50 + HA PHE 50 OK 100 100 100 100 2.7-2.8 3.0=100 HE22 GLN 64 - HA PHE 50 far 3 63 5 - 3.7-8.6 HZ PHE 92 - HA PHE 350 far 0 99 0 - 8.3-11.0 HE22 GLN 59 - HA PHE 350 far 0 92 0 - 8.9-12.1 QD PHE 92 - HA PHE 50 far 0 85 0 - 9.5-11.0 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 4 assignments used, quality = 1.00: QD PHE 50 + HA PHE 50 OK 100 100 100 100 2.2-3.4 3.7=100 HD2 HIS 51 - HA PHE 50 far 0 89 0 - 6.1-7.2 QE PHE 92 - HA PHE 350 far 0 60 0 - 8.7-10.8 HD2 HIS 51 - HA GLU 99 far 0 70 0 - 9.4-16.7 Violated in 0 structures by 0.00 A. Peak 2029 from c13no.peaks (7.72, 4.14, 60.10 ppm; 3.28 A): 1 out of 3 assignments used, quality = 1.00: H HIS 51 + HA PHE 50 OK 100 100 100 100 2.1-2.2 796=100, 142/81=36...(5) H ALA 63 - HA PHE 50 far 0 99 0 - 8.2-9.9 H THR 56 - HA PHE 50 far 0 100 0 - 8.4-10.9 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 2.8-2.9 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 3 assignments used, quality = 1.00: H ILE 100 + HA GLU 99 OK 100 100 100 100 3.6-3.6 3.6=100 H ARG 103 - HA GLU 99 far 0 98 0 - 4.9-5.9 QE PHE 47 - HA PHE 50 far 0 85 0 - 8.5-9.5 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 4 assignments used, quality = 0.88: H GLN 101 + HA GLU 99 OK 88 90 100 98 4.8-5.2 454/3.6=85, 453/3.0=70 H GLY 127 - HA GLU 99 far 0 98 0 - 7.1-17.8 H ALA 116 - HA PHE 350 far 0 54 0 - 9.1-12.9 H GLN 59 - HA PHE 50 far 0 81 0 - 9.2-10.8 Violated in 0 structures by 0.00 A. Peak 2033 from c13no.peaks (8.09, 4.14, 60.10 ppm; 4.61 A increased from 4.34 A): 1 out of 3 assignments used, quality = 0.47: H ALA 102 + HA GLU 99 OK 47 79 95 62 4.3-4.7 2241/3.4=45, 467/2032=31 H LEU 62 - HA PHE 50 far 0 65 0 - 7.6-8.3 H GLY 106 - HA GLU 99 far 0 52 0 - 9.9-10.5 Violated in 3 structures by 0.01 A. Peak 2034 from c13no.peaks (0.90, 4.15, 59.94 ppm; 4.54 A): 0 out of 7 assignments used, quality = 0.00: QG2 ILE 100 - HA GLU 99 far 0 100 0 - 5.0-5.9 QD1 ILE 100 - HA GLU 99 far 0 71 0 - 6.1-6.4 HB3 LEU 96 - HA GLU 99 far 0 92 0 - 7.8-8.7 QD2 LEU 118 - HA PHE 350 far 0 80 0 - 9.0-13.6 QG2 ILE 100 - HA PHE 350 far 0 84 0 - 9.3-13.7 QG1 VAL 88 - HA PHE 50 far 0 85 0 - 9.4-10.5 QD1 ILE 100 - HA PHE 350 far 0 54 0 - 9.4-12.8 Violated in 20 structures by 0.43 A. Peak 2035 from c13no.peaks (0.59, 4.15, 59.94 ppm; 5.50 A increased from 4.94 A): 1 out of 1 assignment used, quality = 0.70: QD2 LEU 65 + HA PHE 50 OK 70 85 83 100 5.1-5.8 2011/3.0=88, 2014/3.0=87...(5) Violated in 4 structures by 0.02 A. Peak 2036 from c13no.peaks (0.46, 4.15, 59.94 ppm; 5.23 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 62 - HA PHE 350 far 0 65 0 - 9.6-11.2 QD1 LEU 62 - HA PHE 50 far 0 65 0 - 9.8-10.6 Violated in 20 structures by 3.93 A. Peak 2037 from c13no.peaks (2.96, 2.87, 31.29 ppm; 2.50 A): 1 out of 1 assignment used, quality = 1.00: HB2 HIS 51 + HB3 HIS 51 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2038 from c13no.peaks (4.13, 2.87, 31.29 ppm; 5.23 A increased from 4.65 A): 1 out of 2 assignments used, quality = 0.96: HA PHE 50 + HB3 HIS 51 OK 96 97 100 99 4.8-5.2 2041/1.8=93, 796/784=84 HA PRO 98 - HB3 HIS 51 far 0 57 0 - 6.7-12.9 Violated in 0 structures by 0.00 A. Peak 2039 from c13no.peaks (4.73, 2.87, 31.29 ppm; 3.56 A): 1 out of 1 assignment used, quality = 1.00: HA HIS 51 + HB3 HIS 51 OK 100 100 100 100 2.2-2.4 3.0=100 Violated in 0 structures by 0.00 A. Peak 2040 from c13no.peaks (2.88, 2.96, 31.29 ppm; 2.47 A): 1 out of 2 assignments used, quality = 1.00: HB3 HIS 51 + HB2 HIS 51 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 CYS 49 - HB2 HIS 51 far 0 100 0 - 5.1-7.4 Violated in 0 structures by 0.00 A. Peak 2041 from c13no.peaks (4.13, 2.96, 31.29 ppm; 4.62 A): 1 out of 2 assignments used, quality = 0.89: HA PHE 50 + HB2 HIS 51 OK 89 97 100 92 4.2-4.5 796/782=77, 2038/1.8=64 HA PRO 98 - HB2 HIS 51 far 0 57 0 - 8.4-14.2 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 3 assignments used, quality = 0.00: HG2 PRO 97 - HB3 HIS 51 far 0 99 0 - 7.3-11.1 QG GLU 125 - HB3 HIS 351 far 0 68 0 - 8.9-21.1 HB2 GLN 64 - HB3 HIS 51 far 0 100 0 - 9.7-14.4 Violated in 20 structures by 4.03 A. Peak 2043 from c13no.peaks (2.15, 2.87, 31.29 ppm; 4.56 A): 0 out of 2 assignments used, quality = 0.00: QG GLU 53 - HB3 HIS 51 far 0 100 0 - 5.3-7.5 HB2 GLU 60 - HB3 HIS 51 far 0 73 0 - 7.9-10.0 Violated in 20 structures by 1.86 A. Peak 2044 from c13no.peaks (2.02, 2.87, 31.29 ppm; 4.63 A): 0 out of 4 assignments used, quality = 0.00: HB3 PRO 97 - HB3 HIS 51 far 0 98 0 - 5.3-9.6 HG3 GLN 101 - HB3 HIS 51 far 0 65 0 - 8.4-14.1 QB GLU 99 - HB3 HIS 51 far 0 83 0 - 8.8-13.0 HB3 GLU 60 - HB3 HIS 51 far 0 81 0 - 9.2-11.6 Violated in 20 structures by 1.76 A. Peak 2045 from c13no.peaks (1.85, 2.87, 31.29 ppm; 5.50 A): 0 out of 2 assignments used, quality = 0.00: HG2 GLN 91 - HB3 HIS 51 far 0 92 0 - 7.5-10.3 HG LEU 96 - HB3 HIS 51 far 0 81 0 - 8.3-11.8 Violated in 20 structures by 2.87 A. Peak 2046 from c13no.peaks (1.62, 2.87, 31.29 ppm; 4.87 A): 0 out of 3 assignments used, quality = 0.00: QG ARG 48 - HB3 HIS 51 far 0 100 0 - 6.3-8.8 QB ALA 95 - HB3 HIS 51 far 0 97 0 - 6.8-8.6 QG ARG 46 - HB3 HIS 51 far 0 71 0 - 8.6-11.2 Violated in 20 structures by 1.89 A. Peak 2047 from c13no.peaks (2.28, 2.96, 31.29 ppm; 4.35 A): 0 out of 3 assignments used, quality = 0.00: QG GLU 125 - HB2 HIS 351 far 0 68 0 - 7.4-19.9 HG2 PRO 97 - HB2 HIS 51 far 0 99 0 - 8.4-11.6 HB2 GLN 64 - HB2 HIS 51 far 0 100 0 - 9.2-13.8 Violated in 20 structures by 4.65 A. Peak 2048 from c13no.peaks (2.13, 2.96, 31.29 ppm; 4.56 A): 0 out of 3 assignments used, quality = 0.00: QG GLU 53 - HB2 HIS 51 far 2 83 3 - 4.1-7.1 HB2 GLU 60 - HB2 HIS 51 far 0 99 0 - 7.2-9.6 HB3 GLN 64 - HB2 HIS 51 far 0 99 0 - 9.7-14.9 Violated in 20 structures by 1.04 A. Peak 2049 from c13no.peaks (2.02, 2.96, 31.29 ppm; 4.80 A): 0 out of 3 assignments used, quality = 0.00: HB3 PRO 97 - HB2 HIS 51 far 0 98 0 - 6.4-10.4 HB3 GLU 60 - HB2 HIS 51 far 0 81 0 - 8.4-11.2 QB GLU 54 - HB2 HIS 51 far 0 99 0 - 8.9-10.7 Violated in 20 structures by 2.48 A. Peak 2050 from c13no.peaks (1.78, 2.96, 31.29 ppm; 5.04 A): 0 out of 4 assignments used, quality = 0.00: HB3 GLU 53 - HB2 HIS 51 far 0 95 0 - 5.6-7.7 HG3 ARG 123 - HB2 HIS 351 far 0 71 0 - 6.8-14.3 QB ARG 48 - HB2 HIS 51 far 0 100 0 - 7.4-9.5 HB3 ARG 124 - HB2 HIS 351 far 0 81 0 - 7.9-17.6 Violated in 20 structures by 1.61 A. Peak 2051 from c13no.peaks (1.61, 2.96, 31.29 ppm; 5.20 A): 0 out of 2 assignments used, quality = 0.00: QG ARG 48 - HB2 HIS 51 far 0 96 0 - 7.0-9.5 QB ALA 95 - HB2 HIS 51 far 0 99 0 - 7.4-8.8 Violated in 20 structures by 2.24 A. Peak 2052 from c13no.peaks (7.04, 2.87, 31.29 ppm; 4.41 A): 1 out of 2 assignments used, quality = 1.00: HD2 HIS 51 + HB3 HIS 51 OK 100 100 100 100 3.0-3.7 4.0=100 QD PHE 50 - HB3 HIS 51 far 0 95 0 - 4.7-6.3 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 1 assignment used, quality = 1.00: H TYR 52 + HB3 HIS 51 OK 100 100 100 100 4.2-4.5 4.1=100 Violated in 0 structures by 0.00 A. Peak 2055 from c13no.peaks (7.73, 2.87, 31.29 ppm; 3.96 A): 1 out of 2 assignments used, quality = 0.99: H HIS 51 + HB3 HIS 51 OK 99 99 100 100 3.1-3.6 784=94, 782/1.8=82...(5) H THR 56 - HB3 HIS 51 far 0 90 0 - 8.7-10.5 Violated in 0 structures by 0.00 A. Peak 2056 from c13no.peaks (7.04, 2.96, 31.29 ppm; 4.41 A): 1 out of 2 assignments used, quality = 1.00: HD2 HIS 51 + HB2 HIS 51 OK 100 100 100 100 2.7-4.0 4.0=100 QD PHE 50 - HB2 HIS 51 far 0 95 0 - 5.0-6.0 Violated in 0 structures by 0.00 A. Peak 2057 from c13no.peaks (7.73, 2.96, 31.29 ppm; 3.92 A): 1 out of 2 assignments used, quality = 0.99: H HIS 51 + HB2 HIS 51 OK 99 99 100 100 2.3-2.7 782=98, 784/1.8=82...(4) H THR 56 - HB2 HIS 51 far 0 90 0 - 7.4-9.6 Violated in 0 structures by 0.00 A. Peak 2058 from c13no.peaks (8.30, 2.96, 31.29 ppm; 4.83 A increased from 4.30 A): 1 out of 1 assignment used, quality = 0.99: H TYR 52 + HB2 HIS 51 OK 99 99 100 100 4.5-4.6 4.1=100 Violated in 0 structures by 0.00 A. Peak 2059 from c13no.peaks (1.61, 2.78, 39.76 ppm; 4.35 A): 1 out of 3 assignments used, quality = 1.00: QB ALA 95 + QB TYR 52 OK 100 100 100 100 2.1-3.9 1713=100, 246/2.1=75...(8) QB ALA 95 - QB TYR 352 far 0 100 0 - 6.2-6.9 QG ARG 48 - QB TYR 52 far 0 100 0 - 7.5-10.9 Violated in 0 structures by 0.00 A. Peak 2060 from c13no.peaks (-0.07, 2.78, 39.76 ppm; 5.50 A increased from 4.63 A): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 96 + QB TYR 352 OK 97 100 98 100 4.8-5.4 8183/2.1=100...(5) QD2 LEU 96 + QB TYR 52 OK 82 100 83 100 4.4-6.0 240/3.9=85, 3311/1713=76...(8) Violated in 0 structures by 0.00 A. Peak 2061 from c13no.peaks (3.81, 2.78, 39.76 ppm; 4.82 A): 3 out of 11 assignments used, quality = 0.98: HD3 PRO 58 + QB TYR 52 OK 93 100 98 95 3.3-4.9 ~245=55, 1715/1713=51...(8) HD2 PRO 97 + QB TYR 52 OK 47 99 48 100 4.6-6.0 3426/2.1=76, ~241=71...(7) HD3 PRO 58 + QB TYR 352 OK 38 100 58 65 3.5-5.2 2161/2.1=34, 2160/3.9=24...(5) HA GLU 54 - QB TYR 52 far 0 85 0 - 6.0-6.7 HA3 GLY 94 - QB TYR 52 far 0 73 0 - 6.6-7.4 HA GLU 54 - QB TYR 352 far 0 85 0 - 7.2-9.0 HD3 PRO 98 - QB TYR 52 far 0 76 0 - 7.3-9.4 HA ARG 48 - QB TYR 52 far 0 78 0 - 8.4-9.9 HD2 PRO 97 - QB TYR 352 far 0 99 0 - 8.8-9.5 HA GLU 113 - QB TYR 352 far 0 93 0 - 9.1-11.5 QA GLY 128 - QB TYR 352 far 0 68 0 - 9.5-19.6 Violated in 0 structures by 0.00 A. Peak 2062 from c13no.peaks (1.54, 4.10, 59.08 ppm; 3.45 A): 1 out of 12 assignments used, quality = 0.38: QB ALA 117 + HA GLU 114 OK 38 59 100 65 2.0-2.9 1296/577=50, 155=19, ~1292=14 QB ALA 63 - HA GLN 64 far 0 62 0 - 3.6-3.9 QB ALA 117 - HA GLN 364 far 0 61 0 - 4.6-8.0 HB3 LEU 68 - HA GLN 64 far 0 50 0 - 4.7-6.8 QB ALA 63 - HA GLU 414 far 0 60 0 - 5.1-5.8 HB2 LEU 96 - HA TYR 52 far 0 99 0 - 8.7-9.3 QB ALA 63 - HA TYR 52 far 0 95 0 - 8.7-10.7 HG3 ARG 70 - HA GLN 64 far 0 67 0 - 8.9-10.5 QB ALA 117 - HA TYR 352 far 0 93 0 - 8.9-10.8 QG ARG 108 - HA GLU 114 far 0 65 0 - 9.0-10.8 HB2 LEU 96 - HA TYR 352 far 0 99 0 - 9.3-11.3 HB3 LEU 68 - HA GLU 414 far 0 48 0 - 9.8-12.5 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 2.1-2.1 2.1=100 QD TYR 52 - QB TYR 352 far 0 98 0 - 6.2-6.9 Violated in 0 structures by 0.00 A. Peak 2064 from c13no.peaks (6.55, 2.78, 39.76 ppm; 4.65 A): 1 out of 2 assignments used, quality = 1.00: QE TYR 52 + QB TYR 52 OK 100 100 100 100 3.9-3.9 3.9=100 QE TYR 52 - QB TYR 352 far 10 100 10 - 4.7-6.1 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 = 0.96: QE PHE 50 + QB TYR 52 OK 96 97 100 100 1.8-3.7 262=84, 2071/2.5=75...(6) QE PHE 50 - QB TYR 352 far 0 97 0 - 7.8-9.3 Violated in 0 structures by 0.00 A. Peak 2066 from c13no.peaks (8.30, 2.78, 39.76 ppm; 3.88 A): 1 out of 2 assignments used, quality = 1.00: H TYR 52 + QB TYR 52 OK 100 100 100 100 2.0-2.2 3.4=100 H TYR 52 - QB TYR 352 far 0 100 0 - 9.8-10.8 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 3.1-3.6 4.0=100 H GLU 54 - QB TYR 52 far 0 93 0 - 5.1-6.5 H GLU 53 - QB TYR 352 far 0 100 0 - 9.0-10.0 H GLU 54 - QB TYR 352 far 0 93 0 - 9.0-10.4 Violated in 0 structures by 0.00 A. Peak 2068 from c13no.peaks (6.55, 4.10, 59.08 ppm; 5.50 A increased from 4.76 A): 1 out of 2 assignments used, quality = 1.00: QE TYR 52 + HA TYR 52 OK 100 100 100 100 4.7-5.5 5.7=92, ~62=66, ~149=64...(6) QE TYR 52 - HA TYR 352 far 0 100 0 - 6.4-8.0 Violated in 0 structures by 0.00 A. Peak 2069 from c13no.peaks (6.83, 4.10, 59.08 ppm; 3.83 A): 1 out of 2 assignments used, quality = 0.92: QD TYR 52 + HA TYR 52 OK 92 92 100 100 2.6-3.6 3.7=100 QD TYR 52 - HA TYR 352 far 0 92 0 - 8.1-9.3 Violated in 0 structures by 0.00 A. Peak 2070 from c13no.peaks (7.03, 4.10, 59.08 ppm; 5.24 A increased from 4.65 A): 1 out of 7 assignments used, quality = 0.96: QD PHE 50 + HA TYR 52 OK 96 97 100 99 4.7-5.3 2.2/2071=84, 152/3.0=77...(4) HD2 HIS 51 - HA TYR 52 far 2 100 3 - 5.2-6.2 QE PHE 92 - HA GLN 364 far 0 61 0 - 6.4-8.2 QD PHE 50 - HA GLN 64 far 0 64 0 - 6.5-9.1 QE PHE 92 - HA GLU 114 far 0 59 0 - 7.0-7.4 QE PHE 92 - HA TYR 352 far 0 93 0 - 8.2-9.9 QD PHE 50 - HA GLU 414 far 0 63 0 - 8.8-10.7 Violated in 5 structures by 0.01 A. Peak 2071 from c13no.peaks (7.30, 4.10, 59.08 ppm; 4.88 A increased from 4.11 A): 1 out of 3 assignments used, quality = 0.95: QE PHE 50 + HA TYR 52 OK 95 100 98 97 3.8-4.8 262/2.5=86, 2.2/2070=67, ~152=45 QE PHE 50 - HA GLN 64 far 0 69 0 - 6.5-9.1 QE PHE 50 - HA GLU 414 far 0 67 0 - 7.5-11.3 Violated in 0 structures by 0.00 A. Peak 2072 from c13no.peaks (8.30, 4.10, 59.08 ppm; 3.88 A): 1 out of 2 assignments used, quality = 1.00: H TYR 52 + HA TYR 52 OK 100 100 100 100 2.8-2.9 3.0=100 H GLN 71 - HA GLN 64 far 0 68 0 - 8.6-9.4 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 2 assignments used, quality = 0.97: H GLU 53 + HA TYR 52 OK 97 100 100 97 2.1-2.3 799=94, 61/3.7=37...(4) H GLU 54 - HA TYR 52 far 0 93 0 - 4.7-6.1 Violated in 0 structures by 0.00 A. Peak 2075 from c13no.peaks (1.26, 4.23, 55.13 ppm; 4.14 A): 1 out of 5 assignments used, quality = 0.93: QB ALA 116 + HA ALA 117 OK 93 96 100 97 3.6-3.8 1294/2.9=79, 5.0=58...(5) QG2 THR 56 - HA GLU 53 far 0 65 0 - 4.4-5.4 QG2 THR 56 - HA ALA 417 far 0 62 0 - 5.2-7.0 QB ALA 116 - HA GLU 353 far 0 98 0 - 9.4-11.7 QG2 THR 56 - HA GLU 353 far 0 65 0 - 9.8-12.9 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 4 assignments used, quality = 1.00: HB3 GLU 53 + QG GLU 53 OK 100 100 100 100 2.2-2.5 2.5=100 HG2 ARG 123 - QG GLU 353 far 0 63 0 - 2.9-6.7 HB3 ARG 124 - QG GLU 353 far 0 100 0 - 5.7-11.7 HB ILE 100 - QG GLU 353 far 0 81 0 - 6.9-9.7 Violated in 0 structures by 0.00 A. Peak 2077 from c13no.peaks (1.44, 2.15, 36.37 ppm; 3.62 A): 0 out of 2 assignments used, quality = 0.00: QB ALA 55 - QG GLU 53 far 0 99 0 - 3.8-5.3 QB ALA 55 - QG GLU 353 far 0 99 0 - 8.0-11.3 Violated in 20 structures by 1.20 A. Peak 2078 from c13no.peaks (1.29, 2.15, 36.37 ppm; 3.94 A): 1 out of 1 assignment used, quality = 0.98: QG2 THR 56 + QG GLU 53 OK 98 99 100 100 2.8-3.5 2.1/2103=68, 1766=61...(10) 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 3 assignments used, quality = 0.00: QG2 ILE 100 - QG GLU 353 far 2 87 3 - 5.1-6.9 HB3 LEU 96 - QG GLU 353 far 0 100 0 - 6.6-9.0 HB3 LEU 96 - QG GLU 53 far 0 100 0 - 8.6-10.0 Violated in 19 structures by 0.82 A. Peak 2080 from c13no.peaks (2.15, 1.79, 30.22 ppm; 2.89 A): 1 out of 3 assignments used, quality = 1.00: QG GLU 53 + HB3 GLU 53 OK 100 100 100 100 2.2-2.5 2.5=100 HG3 MET 83 - HG2 ARG 78 far 0 76 0 - 5.4-6.9 HB2 GLU 60 - HB3 GLU 53 far 0 57 0 - 9.0-11.3 Violated in 0 structures by 0.00 A. Peak 2081 from c13no.peaks (1.30, 1.79, 30.22 ppm; 4.16 A): 0 out of 2 assignments used, quality = 0.00: QG2 THR 56 - HB3 GLU 53 far 0 93 0 - 4.9-5.7 Violated in 20 structures by 1.36 A. Peak 2082 from c13no.peaks (1.30, 1.97, 30.22 ppm; 4.22 A): 0 out of 2 assignments used, quality = 0.00: QG2 THR 56 - HB2 GLU 53 far 5 93 5 - 4.0-5.8 Violated in 20 structures by 1.01 A. Peak 2083 from c13no.peaks (1.54, 1.97, 30.22 ppm; 3.43 A): 1 out of 6 assignments used, quality = 0.72: HG3 ARG 70 + QB ARG 70 OK 72 72 100 100 2.1-2.1 2.5=100 QB ALA 63 - QB ARG 70 far 0 86 0 - 8.5-9.6 HB3 ARG 78 - QB ARG 70 far 0 72 0 - 8.7-9.8 HB2 LEU 96 - HB2 GLU 353 far 0 100 0 - 9.4-11.4 QB ALA 117 - QB ARG 370 far 0 60 0 - 9.7-13.0 Violated in 0 structures by 0.00 A. Peak 2084 from c13no.peaks (4.10, 2.15, 36.37 ppm; 4.22 A): 1 out of 3 assignments used, quality = 0.85: HA TYR 52 + QG GLU 53 OK 85 100 100 85 3.1-3.6 2073/801=62, 3.7/2088=48 HD2 PRO 58 - QG GLU 53 far 0 98 0 - 6.5-8.2 HD2 PRO 58 - QG GLU 353 far 0 98 0 - 7.1-9.5 Violated in 0 structures by 0.00 A. Peak 2085 from c13no.peaks (3.83, 2.15, 36.37 ppm; 5.18 A): 1 out of 9 assignments used, quality = 0.92: HA GLU 54 + QG GLU 53 OK 92 100 93 100 4.4-5.8 2186/814=59...(10) QA GLY 128 - QG GLU 353 far 2 96 3 - 5.2-18.6 HD2 PRO 97 - QG GLU 53 far 0 99 0 - 6.3-7.6 HD3 PRO 58 - QG GLU 53 far 0 97 0 - 6.9-8.4 HD3 PRO 58 - QG GLU 353 far 0 97 0 - 6.9-8.9 HD3 PRO 98 - QG GLU 53 far 0 98 0 - 7.2-10.6 HD2 PRO 97 - QG GLU 353 far 0 99 0 - 7.6-10.5 HA GLU 54 - QG GLU 353 far 0 100 0 - 8.0-10.0 HD2 PRO 126 - QG GLU 353 far 0 100 0 - 8.2-16.2 Violated in 3 structures by 0.03 A. Peak 2086 from c13no.peaks (2.96, 2.15, 36.37 ppm; 5.50 A increased from 5.03 A): 1 out of 1 assignment used, quality = 0.49: HB2 HIS 51 + QG GLU 53 OK 49 100 55 90 4.1-7.1 4.0/2089=78, 5.3/2092=54 Violated in 10 structures by 0.22 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 = 0.49: QE TYR 52 + QG GLU 53 OK 49 99 50 100 3.5-5.7 2.2/2088=93...(8) QE TYR 52 - QG GLU 353 far 0 99 0 - 6.0-7.7 Violated in 17 structures by 0.16 A. Peak 2088 from c13no.peaks (6.82, 2.15, 36.37 ppm; 4.58 A): 1 out of 2 assignments used, quality = 0.98: QD TYR 52 + QG GLU 53 OK 98 99 100 100 2.9-4.5 61/801=65, 3.7/2084=61...(7) QD TYR 52 - QG GLU 353 far 0 99 0 - 7.8-9.4 Violated in 3 structures by 0.01 A. Peak 2089 from c13no.peaks (7.04, 2.15, 36.37 ppm; 4.21 A): 0 out of 3 assignments used, quality = 0.00: HD2 HIS 51 - QG GLU 53 poor 14 100 23 61 3.7-6.3 4.2/2092=39, 4.0/2086=35 QD PHE 50 - QG GLU 53 far 0 93 0 - 6.6-7.4 QE PHE 92 - QG GLU 353 far 0 97 0 - 9.3-11.0 Violated in 19 structures by 0.65 A. Peak 2090 from c13no.peaks (7.27, 2.15, 36.37 ppm; 5.27 A): 0 out of 1 assignment used, quality = 0.00: QE PHE 50 - QG GLU 53 far 0 76 0 - 6.0-6.8 Violated in 20 structures by 1.17 A. Peak 2091 from c13no.peaks (7.73, 2.15, 36.37 ppm; 4.12 A): 1 out of 2 assignments used, quality = 0.94: H THR 56 + QG GLU 53 OK 94 95 100 100 1.8-3.5 814=91, 3.0/2107=53...(9) H HIS 51 - QG GLU 53 far 0 100 0 - 5.0-6.7 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 1 assignment used, quality = 0.95: HE1 HIS 51 + QG GLU 53 OK 95 100 95 100 3.8-5.0 258=90, 260/2.5=79...(5) Violated in 1 structures by 0.00 A. Peak 2093 from c13no.peaks (8.45, 2.15, 36.37 ppm; 3.42 A): 2 out of 2 assignments used, quality = 0.99: H GLU 53 + QG GLU 53 OK 97 100 100 97 1.8-2.0 801=62, 803/2.5=51...(9) H GLU 54 + QG GLU 53 OK 80 97 93 90 1.9-3.7 4.5=44, 1343/2.5=32...(9) Violated in 0 structures by 0.00 A. Peak 2094 from c13no.peaks (7.74, 1.79, 30.22 ppm; 5.50 A increased from 4.86 A): 1 out of 2 assignments used, quality = 0.57: H THR 56 + HB3 GLU 53 OK 57 85 68 100 4.2-5.6 2091/2.5=94, 2096/1.8=85...(6) H HIS 51 - HB3 GLU 53 far 0 97 0 - 7.1-8.6 Violated in 17 structures by 0.08 A. Peak 2095 from c13no.peaks (8.46, 1.79, 30.22 ppm; 3.61 A): 2 out of 2 assignments used, quality = 0.99: H GLU 53 + HB3 GLU 53 OK 97 99 100 97 3.0-3.7 3.8=83, 801/2.5=53...(5) H GLU 54 + HB3 GLU 53 OK 80 89 100 90 2.1-3.6 4.7=47, 2097/1.8=34...(8) 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 2 assignments used, quality = 0.98: H THR 56 + HB2 GLU 53 OK 98 99 100 99 2.5-4.9 2091/2.5=83, 815=67...(5) H HIS 51 - HB2 GLU 53 far 0 100 0 - 8.2-9.2 Violated in 1 structures by 0.00 A. Peak 2097 from c13no.peaks (8.46, 1.97, 30.22 ppm; 3.52 A): 2 out of 3 assignments used, quality = 0.96: H GLU 53 + HB2 GLU 53 OK 86 99 90 97 2.8-3.6 3.8=77, 803/1.8=63...(4) H GLU 54 + HB2 GLU 53 OK 73 89 100 82 1.7-2.3 4.7=43, 2095/1.8=32...(6) H ARG 44 - QB ARG 70 far 0 46 0 - 8.7-9.6 Violated in 0 structures by 0.00 A. Peak 2098 from c13no.peaks (8.33, 1.97, 30.22 ppm; 3.79 A): 1 out of 2 assignments used, quality = 0.52: H GLN 71 + QB ARG 70 OK 52 53 100 98 2.4-3.0 4.0=84, 222/3.2=41...(9) H ARG 74 - QB ARG 70 far 2 74 3 - 3.6-5.1 Violated in 0 structures by 0.00 A. Peak 2100 from c13no.peaks (8.46, 4.23, 55.13 ppm; 3.39 A): 2 out of 4 assignments used, quality = 1.00: H GLU 53 + HA GLU 53 OK 99 99 100 100 2.8-2.9 3.0=100 H GLU 54 + HA GLU 53 OK 27 89 33 95 3.1-3.6 3.6=85, 2097/3.0=23...(6) H GLU 54 - HA GLU 353 far 0 89 0 - 9.4-12.1 H GLU 53 - HA ALA 417 far 0 97 0 - 9.4-12.1 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 4 assignments used, quality = 0.97: HB3 GLU 53 + HB THR 56 OK 97 97 100 100 3.8-5.0 2.5/2103=92, 1.8/2102=88...(7) HG2 ARG 123 - HB THR 356 lone 4 83 38 13 3.9-7.6 ~2109=12 HB ILE 100 - HB THR 356 far 0 95 0 - 7.3-9.5 HB3 ARG 124 - HB THR 356 far 0 100 0 - 7.6-14.2 Violated in 0 structures by 0.00 A. Peak 2102 from c13no.peaks (2.00, 4.29, 69.72 ppm; 4.82 A increased from 4.06 A): 1 out of 6 assignments used, quality = 0.76: HB2 GLU 53 + HB THR 56 OK 76 78 98 100 2.4-4.8 2.5/2103=86, 1.8/2101=69...(7) QB ARG 123 - HB THR 356 poor 20 78 25 - 3.9-7.6 HB3 GLU 60 - HB THR 56 far 2 98 3 - 4.9-6.5 QB GLU 54 - HB THR 56 far 0 78 0 - 5.4-6.0 HB3 PRO 126 - HB THR 356 far 0 93 0 - 8.2-19.7 QB GLU 54 - HB THR 356 far 0 78 0 - 9.9-11.3 Violated in 1 structures by 0.00 A. Peak 2103 from c13no.peaks (2.15, 4.29, 69.72 ppm; 4.01 A): 1 out of 2 assignments used, quality = 0.99: QG GLU 53 + HB THR 56 OK 99 100 100 99 1.9-2.5 2078/2.1=72, 2107/3.0=50...(8) HB2 GLU 60 - HB THR 56 far 0 78 0 - 4.9-6.6 Violated in 0 structures by 0.00 A. Peak 2104 from c13no.peaks (2.41, 4.29, 69.72 ppm; 4.22 A): 0 out of 3 assignments used, quality = 0.00: HG2 GLU 60 - HB THR 56 far 0 100 0 - 6.0-8.1 HB2 PRO 58 - HB THR 356 far 0 92 0 - 7.8-9.3 HB2 PRO 58 - HB THR 56 far 0 92 0 - 8.0-8.3 Violated in 20 structures by 2.25 A. Peak 2105 from c13no.peaks (2.37, 4.29, 69.72 ppm; 4.34 A): 0 out of 4 assignments used, quality = 0.00: HG3 GLU 60 - HB THR 56 far 0 95 0 - 4.7-7.6 HB2 PRO 58 - HB THR 356 far 0 68 0 - 7.8-9.3 HB2 PRO 58 - HB THR 56 far 0 68 0 - 8.0-8.3 QG GLU 99 - HB THR 356 far 0 60 0 - 8.7-11.3 Violated in 20 structures by 1.96 A. Peak 2106 from c13no.peaks (1.44, 4.25, 63.14 ppm; 4.28 A): 1 out of 2 assignments used, quality = 0.99: QB ALA 55 + HA THR 56 OK 99 100 100 99 3.8-3.9 4.6=81, 1707/3.0=76...(6) QB ALA 102 - HA THR 356 far 0 97 0 - 9.9-12.8 Violated in 0 structures by 0.00 A. Peak 2107 from c13no.peaks (2.15, 4.25, 63.14 ppm; 4.55 A): 1 out of 3 assignments used, quality = 0.95: QG GLU 53 + HA THR 56 OK 95 100 95 100 3.8-4.7 2078/704=75, 2103/3.0=73...(10) HB2 GLU 60 - HA THR 56 far 4 78 5 - 4.3-5.7 HB2 LEU 118 - HA THR 356 far 0 65 0 - 8.6-9.9 Violated in 3 structures by 0.01 A. Peak 2108 from c13no.peaks (2.35, 4.25, 63.14 ppm; 5.50 A increased from 5.02 A): 1 out of 3 assignments used, quality = 0.85: HG3 GLU 60 + HA THR 56 OK 85 100 85 100 3.8-5.7 2229/704=92, ~2231=69...(8) QG GLU 99 - HA THR 356 far 0 97 0 - 6.6-10.8 HG2 GLN 101 - HA THR 356 far 0 71 0 - 8.3-12.2 Violated in 6 structures by 0.07 A. Peak 2109 from c13no.peaks (1.99, 4.25, 63.14 ppm; 5.36 A increased from 5.04 A): 2 out of 7 assignments used, quality = 0.94: HB3 GLU 60 + HA THR 56 OK 90 95 95 100 4.3-5.5 1767/704=96, 3.0/2108=67...(9) QB ARG 123 + HA THR 356 OK 38 87 58 77 2.6-6.6 2.5/2110=70, 815/3.0=20, ~2101=2 HB2 GLU 53 - HA THR 56 far 7 87 8 - 4.6-7.2 QB GLU 54 - HA THR 56 far 0 68 0 - 6.3-6.9 HB3 PRO 126 - HA THR 356 far 0 97 0 - 7.9-18.0 HB VAL 104 - HA THR 356 far 0 68 0 - 8.3-9.9 HB2 ARG 103 - HA THR 356 far 0 100 0 - 8.3-10.6 Violated in 0 structures by 0.00 A. Peak 2110 from c13no.peaks (1.84, 4.25, 63.14 ppm; 5.50 A increased from 5.28 A): 0 out of 4 assignments used, quality = 0.00: HG2 ARG 123 - HA THR 356 poor 14 89 48 34 1.9-6.6 2.5/2109=23, ~815=14 HB ILE 100 - HA THR 356 lone 0 73 30 1 4.6-8.4 HB2 LEU 122 - HA THR 356 far 0 98 0 - 6.0-9.0 HG2 ARG 103 - HA THR 356 far 0 99 0 - 8.2-11.0 Violated in 5 structures by 0.14 A. Peak 2111 from c13no.peaks (3.84, 4.25, 63.14 ppm; 4.83 A): 0 out of 8 assignments used, quality = 0.00: HD2 PRO 97 - HA THR 356 far 0 76 0 - 5.9-10.9 HD3 PRO 58 - HA THR 356 far 0 68 0 - 6.5-8.0 HD3 PRO 58 - HA THR 56 far 0 68 0 - 7.0-7.2 HA GLU 54 - HA THR 56 far 0 97 0 - 7.1-7.4 HD2 PRO 126 - HA THR 356 far 0 85 0 - 7.5-16.5 QA GLY 128 - HA THR 356 far 0 100 0 - 8.6-17.7 HD2 PRO 97 - HA THR 56 far 0 76 0 - 9.5-11.4 HA GLU 54 - HA THR 356 far 0 97 0 - 9.6-12.2 Violated in 20 structures by 0.90 A. Peak 2112 from c13no.peaks (1.89, 1.43, 19.52 ppm; 3.64 A): 0 out of 5 assignments used, quality = 0.00: HG LEU 96 - QB ALA 355 far 14 83 18 - 2.8-6.0 HB2 ARG 124 - QB ALA 355 far 0 100 0 - 5.4-8.7 HB3 ARG 103 - QB ALA 355 far 0 78 0 - 6.3-9.2 QB ALA 61 - QB ALA 55 far 0 100 0 - 8.9-10.1 QB ALA 61 - QB ALA 355 far 0 100 0 - 9.3-11.7 Violated in 18 structures by 1.29 A. Peak 2113 from c13no.peaks (3.83, 1.43, 19.52 ppm; 4.92 A increased from 4.63 A): 1 out of 9 assignments used, quality = 1.00: HA GLU 54 + QB ALA 55 OK 100 100 100 100 4.8-4.9 4.5=100 HD2 PRO 97 - QB ALA 355 poor 19 95 40 49 2.5-6.6 3423/235=45, 2117/2.1=8 QA GLY 128 - QB ALA 355 far 0 99 0 - 5.8-14.0 HD3 PRO 58 - QB ALA 355 far 0 90 0 - 6.2-7.9 HD2 PRO 126 - QB ALA 355 far 0 98 0 - 6.4-12.6 HD3 PRO 98 - QB ALA 355 far 0 100 0 - 6.6-9.8 HA GLU 54 - QB ALA 355 far 0 100 0 - 6.7-9.2 HD3 PRO 58 - QB ALA 55 far 0 90 0 - 6.9-7.5 HD2 PRO 97 - QB ALA 55 far 0 95 0 - 8.9-10.7 Violated in 0 structures by 0.00 A. Peak 2114 from c13no.peaks (1.30, 4.28, 53.77 ppm; 4.28 A): 0 out of 2 assignments used, quality = 0.00: QG2 THR 56 - HA ALA 55 far 0 85 0 - 5.7-6.1 QG2 THR 56 - HA ALA 355 far 0 85 0 - 8.7-10.0 Violated in 20 structures by 1.66 A. Peak 2115 from c13no.peaks (2.01, 4.28, 53.77 ppm; 4.57 A): 1 out of 7 assignments used, quality = 0.97: QB GLU 54 + HA ALA 55 OK 97 100 100 97 4.0-4.5 808/3.0=79, 2.5/2117=59...(6) HB3 PRO 97 - HA ALA 355 far 0 83 0 - 5.3-8.8 HB3 GLU 60 - HA ALA 55 far 0 97 0 - 6.7-8.0 QB GLU 54 - HA ALA 355 far 0 100 0 - 7.3-10.6 HB2 ARG 103 - HA ALA 355 far 0 85 0 - 7.9-11.3 HG LEU 93 - HA ALA 355 far 0 87 0 - 9.1-14.8 HB3 GLU 60 - HA ALA 355 far 0 97 0 - 9.9-12.9 Violated in 0 structures by 0.00 A. Peak 2116 from c13no.peaks (1.92, 4.28, 53.77 ppm; 5.18 A): 0 out of 7 assignments used, quality = 0.00: HG LEU 122 - HA ALA 355 far 0 96 0 - 6.6-12.6 HB3 GLN 101 - HA ALA 355 far 0 63 0 - 8.1-9.7 HB3 GLU 125 - HA ALA 355 far 0 95 0 - 8.3-14.4 HB2 ARG 124 - HA ALA 355 far 0 71 0 - 8.7-12.7 HB3 ARG 103 - HA ALA 355 far 0 99 0 - 9.3-12.9 QB ALA 61 - HA ALA 355 far 0 60 0 - 9.6-12.4 HG LEU 118 - HA ALA 355 far 0 96 0 - 9.9-14.9 Violated in 20 structures by 2.55 A. Peak 2117 from c13no.peaks (3.83, 4.28, 53.77 ppm; 4.74 A): 1 out of 9 assignments used, quality = 0.99: HA GLU 54 + HA ALA 55 OK 99 100 100 99 4.6-4.6 2.5/2115=74, 813/3.6=57...(9) HD2 PRO 97 - HA ALA 355 poor 11 95 43 27 3.0-6.3 3423/47=17, 2113/2.1=11 HD3 PRO 58 - HA ALA 355 far 0 90 0 - 5.1-7.1 HA GLU 54 - HA ALA 355 far 0 100 0 - 5.8-9.3 HD3 PRO 58 - HA ALA 55 far 0 90 0 - 6.0-6.8 QA GLY 128 - HA ALA 355 far 0 99 0 - 8.0-18.9 HD3 PRO 98 - HA ALA 355 far 0 100 0 - 8.6-11.0 HD2 PRO 97 - HA ALA 55 far 0 95 0 - 8.6-11.1 HD2 PRO 126 - HA ALA 355 far 0 98 0 - 9.9-17.1 Violated in 0 structures by 0.00 A. Peak 2118 from c13no.peaks (7.64, 4.29, 69.72 ppm; 4.09 A): 1 out of 6 assignments used, quality = 0.60: H GLY 57 + HB THR 56 OK 60 63 100 96 3.1-3.6 4.4=80, 827/2.1=47...(6) HE21 GLN 59 - HB THR 356 far 0 68 0 - 5.9-8.4 H LEU 122 - HB THR 356 far 0 100 0 - 7.9-10.2 HE21 GLN 64 - HB THR 56 far 0 99 0 - 8.0-9.3 H GLY 57 - HB THR 356 far 0 63 0 - 8.7-10.8 HE21 GLN 59 - HB THR 56 far 0 68 0 - 9.7-11.4 Violated in 0 structures by 0.00 A. Peak 2119 from c13no.peaks (7.73, 4.29, 69.72 ppm; 3.77 A): 1 out of 3 assignments used, quality = 0.86: H THR 56 + HB THR 56 OK 86 87 100 99 2.1-2.6 4.1=80, 1773/2.1=60...(9) H HIS 51 - HB THR 56 far 0 98 0 - 4.8-7.1 H ALA 117 - HB THR 356 far 0 68 0 - 9.1-12.1 Violated in 0 structures by 0.00 A. Peak 2120 from c13no.peaks (8.47, 4.29, 69.72 ppm; 4.82 A): 1 out of 4 assignments used, quality = 0.81: H GLU 53 + HB THR 56 OK 81 83 100 97 1.5-1.8 4.4/2103=61, 3.8/2102=57...(7) H GLN 59 - HB THR 356 far 0 78 0 - 7.5-10.0 H GLN 59 - HB THR 56 far 0 78 0 - 8.0-8.4 H GLN 101 - HB THR 356 far 0 60 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 2122 from c13no.peaks (7.64, 4.25, 63.14 ppm; 3.66 A): 1 out of 6 assignments used, quality = 0.81: H GLY 57 + HA THR 56 OK 81 81 100 100 3.1-3.4 3.6=100 HE21 GLN 59 - HA THR 356 far 0 85 0 - 4.3-7.4 H LEU 122 - HA THR 356 far 0 99 0 - 5.8-7.4 HE21 GLN 64 - HA THR 56 far 0 92 0 - 6.7-8.3 H ALA 95 - HA THR 356 far 0 76 0 - 8.6-11.4 HE21 GLN 101 - HA THR 356 far 0 90 0 - 8.9-13.0 Violated in 0 structures by 0.00 A. Peak 2123 from c13no.peaks (7.72, 4.25, 63.14 ppm; 3.75 A): 1 out of 3 assignments used, quality = 1.00: H THR 56 + HA THR 56 OK 100 100 100 100 2.7-2.8 3.0=100 H HIS 51 - HA THR 56 far 0 100 0 - 5.9-9.6 H ALA 63 - HA THR 56 far 0 99 0 - 9.9-11.3 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 5 assignments used, quality = 0.73: H GLY 57 + HA ALA 55 OK 73 81 100 91 3.1-3.4 8151/2.1=81, 819=27...(5) HE21 GLN 59 - HA ALA 355 far 0 76 0 - 5.0-9.1 H GLY 57 - HA ALA 355 far 0 81 0 - 8.0-10.1 HE21 GLN 101 - HA ALA 355 far 0 68 0 - 8.2-9.2 H ALA 95 - HA ALA 355 far 0 85 0 - 8.4-10.3 Violated in 0 structures by 0.00 A. Peak 2125 from c13no.peaks (7.71, 4.28, 53.77 ppm; 3.95 A): 1 out of 2 assignments used, quality = 1.00: H THR 56 + HA ALA 55 OK 100 100 100 100 3.4-3.5 3.6=100 H THR 56 - HA ALA 355 far 0 100 0 - 9.1-11.6 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 2.9-2.9 3.0=100 H ASP 120 - HA ALA 355 far 0 90 0 - 5.3-10.0 H ALA 55 - HA ALA 355 far 0 99 0 - 8.9-12.0 Violated in 0 structures by 0.00 A. Peak 2127 from c13no.peaks (7.62, 4.42, 45.43 ppm; 4.11 A): 2 out of 8 assignments used, quality = 1.00: H GLY 57 + HA3 GLY 57 OK 100 100 100 100 2.7-2.8 3.0=100 HE21 GLN 59 + HA3 GLY 357 OK 68 100 93 73 1.4-4.3 ~399=36, 845/1.8=23...(8) H GLY 57 - HA3 GLY 357 far 0 100 0 - 5.8-8.8 HE21 GLN 59 - HA3 GLY 57 far 0 100 0 - 6.6-7.9 H ALA 95 - HA3 GLY 357 far 0 100 0 - 6.6-7.9 HE21 GLN 101 - HA3 GLY 357 far 0 100 0 - 8.5-10.5 H ALA 95 - HA3 GLY 57 far 0 100 0 - 8.9-9.5 H LEU 122 - HA3 GLY 357 far 0 60 0 - 9.2-11.0 Violated in 0 structures by 0.00 A. Peak 2128 from c13no.peaks (7.62, 4.21, 45.43 ppm; 3.99 A): 2 out of 8 assignments used, quality = 0.99: H GLY 57 + HA2 GLY 57 OK 99 99 100 100 2.3-2.3 3.0=100 HE21 GLN 59 + HA2 GLY 357 OK 38 100 50 76 2.4-5.9 ~399=34, 2127/1.8=29...(8) H GLY 57 - HA2 GLY 357 far 0 99 0 - 5.0-7.2 HE21 GLN 59 - HA2 GLY 57 far 0 100 0 - 6.3-7.2 H ALA 95 - HA2 GLY 357 far 0 98 0 - 7.6-8.8 HE21 GLN 64 - HA2 GLY 57 far 0 60 0 - 8.2-10.1 H ALA 95 - HA2 GLY 57 far 0 98 0 - 8.6-9.3 HE21 GLN 101 - HA2 GLY 357 far 0 100 0 - 9.4-10.4 Violated in 0 structures by 0.00 A. Peak 2129 from c13no.peaks (8.46, 4.21, 45.43 ppm; 5.14 A): 2 out of 6 assignments used, quality = 0.60: H GLN 59 + HA2 GLY 57 OK 49 60 100 82 4.3-4.9 2130/1.8=47, 832/3.7=31...(5) H GLN 59 + HA2 GLY 357 OK 20 60 50 68 2.6-5.9 2130/1.8=37, 832/3.7=15...(6) H GLU 53 - HA2 GLY 57 poor 8 95 25 32 5.0-6.2 159/3.0=32 H GLU 54 - HA2 GLY 57 far 0 73 0 - 6.2-6.9 H GLU 53 - HA2 GLY 357 far 0 95 0 - 6.5-9.5 H GLU 54 - HA2 GLY 357 far 0 73 0 - 7.2-10.6 Violated in 0 structures by 0.00 A. Peak 2130 from c13no.peaks (8.46, 4.42, 45.43 ppm; 4.97 A increased from 4.68 A): 2 out of 6 assignments used, quality = 0.70: H GLN 59 + HA3 GLY 57 OK 50 60 100 84 4.2-4.8 2129/1.8=49, 170=32...(6) H GLN 59 + HA3 GLY 357 OK 39 60 98 67 2.7-5.0 170=23, 2129/1.8=20...(7) H GLU 53 - HA3 GLY 57 far 0 95 0 - 5.6-6.4 H GLU 54 - HA3 GLY 57 far 0 73 0 - 7.1-7.9 H GLU 53 - HA3 GLY 357 far 0 95 0 - 7.2-11.0 H GLU 54 - HA3 GLY 357 far 0 73 0 - 8.4-12.3 Violated in 0 structures by 0.00 A. Peak 2131 from c13no.peaks (0.97, 2.39, 33.13 ppm; 4.88 A increased from 4.11 A): 1 out of 3 assignments used, quality = 0.95: QG2 VAL 119 + HB2 PRO 58 OK 95 99 100 96 4.2-4.7 2.1/2133=68...(5) QG2 VAL 119 - HB2 PRO 358 far 0 99 0 - 7.8-9.1 HG LEU 65 - HB2 PRO 58 far 0 100 0 - 8.9-11.1 Violated in 0 structures by 0.00 A. Peak 2132 from c13no.peaks (1.25, 2.39, 33.13 ppm; 4.18 A): 0 out of 2 assignments used, quality = 0.00: QB ALA 116 - HB2 PRO 58 far 0 100 0 - 4.8-5.6 QB ALA 116 - HB2 PRO 358 far 0 100 0 - 7.3-8.4 Violated in 20 structures by 1.13 A. Peak 2133 from c13no.peaks (1.09, 2.39, 33.13 ppm; 5.24 A increased from 4.66 A): 1 out of 3 assignments used, quality = 0.98: QG1 VAL 119 + HB2 PRO 58 OK 98 100 100 98 4.4-5.2 2.1/2131=85...(4) QG1 VAL 119 - HB2 PRO 358 far 0 100 0 - 9.4-10.7 QG2 VAL 88 - HB2 PRO 58 far 0 85 0 - 10.0-11.6 Violated in 1 structures by 0.00 A. Peak 2134 from c13no.peaks (3.82, 2.39, 33.13 ppm; 4.50 A): 2 out of 8 assignments used, quality = 1.00: HD3 PRO 58 + HB2 PRO 58 OK 100 100 100 100 3.9-4.0 3.0=100 HD3 PRO 58 + HB2 PRO 358 OK 42 100 43 100 3.6-5.1 2150/3.0=42, 2154/2.3=40...(25) HD2 PRO 97 - HB2 PRO 58 far 0 100 0 - 5.3-7.8 HA3 GLY 94 - HB2 PRO 58 far 0 63 0 - 6.5-7.4 HA GLU 54 - HB2 PRO 358 far 0 92 0 - 7.6-10.8 HA GLU 54 - HB2 PRO 58 far 0 92 0 - 8.7-10.3 HD3 PRO 98 - HB2 PRO 58 far 0 85 0 - 9.4-11.3 HA GLU 113 - HB2 PRO 58 far 0 87 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 2135 from c13no.peaks (4.10, 2.39, 33.13 ppm; 4.53 A): 2 out of 5 assignments used, quality = 0.99: HD2 PRO 58 + HB2 PRO 58 OK 97 97 100 100 3.9-4.0 3.0=100 HD2 PRO 58 + HB2 PRO 358 OK 46 97 48 100 3.4-6.7 2150/3.0=42, 996/2.3=35...(25) HA TYR 52 - HB2 PRO 58 far 0 100 0 - 6.7-7.3 HA TYR 52 - HB2 PRO 358 far 0 100 0 - 8.1-9.5 HA ALA 63 - HB2 PRO 358 far 0 100 0 - 8.8-12.5 Violated in 0 structures by 0.00 A. Peak 2136 from c13no.peaks (3.92, 2.39, 33.13 ppm; 4.32 A): 0 out of 4 assignments used, quality = 0.00: HA ALA 116 - HB2 PRO 58 far 0 100 0 - 5.7-6.1 HA LEU 89 - HB2 PRO 58 far 0 97 0 - 8.3-10.7 HA ALA 115 - HB2 PRO 58 far 0 96 0 - 9.2-10.0 HD2 PRO 98 - HB2 PRO 58 far 0 65 0 - 9.5-11.7 Violated in 20 structures by 1.50 A. Peak 2137 from c13no.peaks (4.16, 2.39, 33.13 ppm; 4.25 A): 0 out of 2 assignments used, quality = 0.00: HA PHE 50 - HB2 PRO 58 far 0 85 0 - 8.7-10.2 HA PRO 98 - HB2 PRO 58 far 0 100 0 - 9.6-11.2 Violated in 20 structures by 4.38 A. Peak 2138 from c13no.peaks (1.25, 2.07, 33.13 ppm; 3.67 A): 0 out of 5 assignments used, quality = 0.00: QG2 THR 56 - HB3 PRO 58 far 0 60 0 - 5.4-6.7 QG2 THR 56 - HB3 PRO 358 far 0 60 0 - 5.7-8.1 QB ALA 116 - HB3 PRO 58 far 0 99 0 - 6.0-6.8 QB ALA 116 - HB3 PRO 358 far 0 99 0 - 7.5-9.0 HG3 GLN 91 - HB3 PRO 58 far 0 71 0 - 8.2-12.1 Violated in 20 structures by 1.68 A. Peak 2139 from c13no.peaks (1.10, 2.07, 33.13 ppm; 4.38 A): 0 out of 2 assignments used, quality = 0.00: QG1 VAL 119 - HB3 PRO 58 far 0 98 0 - 5.1-5.8 QG1 VAL 119 - HB3 PRO 358 far 0 98 0 - 9.6-10.6 Violated in 20 structures by 1.12 A. Peak 2140 from c13no.peaks (0.97, 2.07, 33.13 ppm; 4.05 A): 0 out of 2 assignments used, quality = 0.00: QG2 VAL 119 - HB3 PRO 58 far 0 99 0 - 4.5-5.2 QG2 VAL 119 - HB3 PRO 358 far 0 99 0 - 7.7-8.8 Violated in 20 structures by 0.80 A. Peak 2141 from c13no.peaks (3.82, 2.07, 33.13 ppm; 4.21 A): 3 out of 8 assignments used, quality = 1.00: HD3 PRO 58 + HB3 PRO 58 OK 100 100 100 100 3.0-3.9 3.0=100 HD3 PRO 58 + HB3 PRO 358 OK 52 100 53 100 3.2-4.9 2150/3.0=39, 2154/2.3=38...(31) HD2 PRO 97 + HB3 PRO 58 OK 45 100 50 90 3.7-6.3 3.8/3345=45, 4.7/1747=39...(7) HA GLU 54 - HB3 PRO 358 far 0 92 0 - 6.5-9.3 HA3 GLY 94 - HB3 PRO 58 far 0 63 0 - 6.7-7.4 HA GLU 54 - HB3 PRO 58 far 0 92 0 - 7.1-8.8 HD3 PRO 98 - HB3 PRO 58 far 0 85 0 - 8.3-10.2 HD2 PRO 97 - HB3 PRO 358 far 0 100 0 - 9.6-11.2 Violated in 0 structures by 0.00 A. Peak 2142 from c13no.peaks (4.10, 2.07, 33.13 ppm; 4.23 A): 2 out of 4 assignments used, quality = 1.00: HD2 PRO 58 + HB3 PRO 58 OK 100 100 100 100 3.0-3.9 3.0=100 HD2 PRO 58 + HB3 PRO 358 OK 22 100 23 99 4.2-5.6 2150/3.0=40, 996/2.3=32...(27) HA TYR 52 - HB3 PRO 58 far 0 100 0 - 5.7-6.5 HA TYR 52 - HB3 PRO 358 far 0 100 0 - 8.0-9.3 Violated in 0 structures by 0.00 A. Peak 2143 from c13no.peaks (2.08, 4.09, 50.28 ppm; 4.14 A): 1 out of 10 assignments used, quality = 0.99: HB3 PRO 58 + HD2 PRO 58 OK 99 99 100 100 3.0-3.9 3.0=100 QB GLN 59 - HD2 PRO 358 poor 18 63 45 65 2.3-8.1 3.3/832=19, 3.9/846=16...(9) HB3 PRO 58 - HD2 PRO 358 far 17 99 18 - 4.2-5.6 QB GLN 59 - HD2 PRO 58 far 2 63 3 - 4.2-6.1 HG3 PRO 97 - HD2 PRO 58 far 0 87 0 - 6.8-11.5 HB2 GLN 101 - HD2 PRO 58 far 0 71 0 - 8.3-10.9 HB2 PRO 112 - HD2 PRO 358 far 0 90 0 - 8.9-13.5 HB2 GLN 101 - HD2 PRO 358 far 0 71 0 - 9.4-12.0 HG3 PRO 97 - HD2 PRO 358 far 0 87 0 - 9.6-10.9 HB2 PRO 112 - HD2 PRO 58 far 0 90 0 - 9.8-12.9 Violated in 0 structures by 0.00 A. Peak 2144 from c13no.peaks (2.40, 4.09, 50.28 ppm; 4.36 A): 2 out of 5 assignments used, quality = 1.00: HB2 PRO 58 + HD2 PRO 58 OK 100 100 100 100 3.9-4.0 3.0=100 HB2 PRO 58 + HD2 PRO 358 OK 45 100 45 100 3.4-6.7 3.0/2150=41, 2.3/996=34...(26) HG2 GLU 60 - HD2 PRO 358 far 0 99 0 - 6.3-10.2 HG2 GLU 60 - HD2 PRO 58 far 0 99 0 - 7.1-8.8 HG2 GLN 101 - HD2 PRO 58 far 0 73 0 - 9.6-11.3 Violated in 0 structures by 0.00 A. Peak 2145 from c13no.peaks (0.97, 4.09, 50.28 ppm; 4.55 A): 0 out of 3 assignments used, quality = 0.00: QG2 VAL 119 - HD2 PRO 358 far 0 99 0 - 5.3-7.5 QG2 VAL 119 - HD2 PRO 58 far 0 99 0 - 5.7-6.7 HG LEU 65 - HD2 PRO 358 far 0 100 0 - 9.5-16.4 Violated in 20 structures by 1.27 A. Peak 2146 from c13no.peaks (3.82, 4.09, 50.28 ppm; 3.21 A): 2 out of 9 assignments used, quality = 1.00: HD3 PRO 58 + HD2 PRO 58 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 PRO 58 + HD2 PRO 358 OK 94 100 95 99 0.9-2.8 2150=48, 2154/2.3=24...(36) HA GLU 54 - HD2 PRO 358 far 0 92 0 - 4.9-9.2 HD2 PRO 97 - HD2 PRO 58 far 0 100 0 - 4.9-8.9 HA GLU 54 - HD2 PRO 58 far 0 92 0 - 5.3-8.0 HD2 PRO 97 - HD2 PRO 358 far 0 100 0 - 7.4-8.3 HA GLU 113 - HD2 PRO 358 far 0 87 0 - 9.3-14.4 HA3 GLY 94 - HD2 PRO 58 far 0 63 0 - 9.6-11.0 HA3 GLY 94 - HD2 PRO 358 far 0 63 0 - 9.9-12.6 Violated in 0 structures by 0.00 A. Peak 2147 from c13no.peaks (4.22, 4.09, 50.28 ppm; 3.69 A): 2 out of 9 assignments used, quality = 0.94: HA2 GLY 57 + HD2 PRO 58 OK 89 90 100 99 2.0-2.3 3.7=98, ~821=19...(5) HA2 GLY 57 + HD2 PRO 358 OK 49 90 75 72 2.2-3.9 3.7/2150=26, ~825=20...(10) HA GLU 60 - HD2 PRO 358 far 0 100 0 - 4.9-8.9 HA GLU 60 - HD2 PRO 58 far 0 100 0 - 5.5-7.7 HA GLU 53 - HD2 PRO 58 far 0 98 0 - 6.2-8.6 HA THR 56 - HD2 PRO 358 far 0 60 0 - 6.5-8.6 HA THR 56 - HD2 PRO 58 far 0 60 0 - 6.8-7.2 HA GLU 53 - HD2 PRO 358 far 0 98 0 - 7.0-10.2 HA ALA 117 - HD2 PRO 358 far 0 89 0 - 9.7-13.1 Violated in 0 structures by 0.00 A. Peak 2148 from c13no.peaks (4.43, 4.09, 50.28 ppm; 3.81 A): 2 out of 2 assignments used, quality = 1.00: HA3 GLY 57 + HD2 PRO 58 OK 99 99 100 100 2.8-3.9 3.7=100 HA3 GLY 57 + HD2 PRO 358 OK 25 99 30 82 2.0-5.4 3.7/2150=28, 1.8/2147=28...(10) Violated in 0 structures by 0.00 A. Peak 2149 from c13no.peaks (4.61, 4.09, 50.28 ppm; 4.72 A): 2 out of 2 assignments used, quality = 1.00: HA PRO 58 + HD2 PRO 58 OK 100 100 100 100 3.6-4.1 3.6=100 HA PRO 58 + HD2 PRO 358 OK 48 100 50 97 4.0-6.3 3.6/2150=40, 3.8/996=28...(15) Violated in 0 structures by 0.00 A. Peak 2150 from c13no.peaks (4.10, 3.81, 50.28 ppm; 3.02 A): 2 out of 4 assignments used, quality = 1.00: HD2 PRO 58 + HD3 PRO 58 OK 100 100 100 100 1.8-1.8 1.8=100 HD2 PRO 58 + HD3 PRO 358 OK 92 100 95 97 0.9-2.8 2146=40, 2.3/2154=22...(35) HA TYR 52 - HD3 PRO 58 far 0 100 0 - 5.3-7.3 HA TYR 52 - HD3 PRO 358 far 0 100 0 - 5.8-7.6 Violated in 0 structures by 0.00 A. Peak 2151 from c13no.peaks (4.43, 3.81, 50.28 ppm; 3.86 A): 2 out of 2 assignments used, quality = 1.00: HA3 GLY 57 + HD3 PRO 58 OK 99 99 100 100 2.8-3.8 3.7=100 HA3 GLY 57 + HD3 PRO 358 OK 60 99 78 77 1.9-4.4 3.7/2150=29, ~825=23...(9) Violated in 0 structures by 0.00 A. Peak 2152 from c13no.peaks (4.61, 3.81, 50.28 ppm; 4.51 A): 2 out of 2 assignments used, quality = 1.00: HA PRO 58 + HD3 PRO 58 OK 100 100 100 100 3.6-4.1 3.6=100 HA PRO 58 + HD3 PRO 358 OK 50 100 53 96 4.1-5.1 3.6/2150=38, 3.8/2154=30...(13) Violated in 0 structures by 0.00 A. Peak 2153 from c13no.peaks (2.09, 3.81, 50.28 ppm; 4.01 A increased from 3.56 A): 2 out of 9 assignments used, quality = 0.97: HB3 PRO 58 + HD3 PRO 58 OK 96 96 100 100 3.0-3.9 3.0=100 HB3 PRO 58 + HD3 PRO 358 OK 40 96 43 99 3.2-4.9 3.0/2150=37, 2.3/2154=35...(31) QB GLN 59 - HD3 PRO 358 far 11 76 15 - 2.9-6.7 QB GLN 59 - HD3 PRO 58 far 0 76 0 - 4.1-6.2 HG3 PRO 97 - HD3 PRO 58 far 0 95 0 - 8.5-9.9 HG3 PRO 97 - HD3 PRO 358 far 0 95 0 - 9.0-10.5 HB2 PRO 112 - HD3 PRO 358 far 0 97 0 - 9.0-12.1 HB2 GLN 101 - HD3 PRO 58 far 0 57 0 - 9.1-9.9 HB2 GLN 101 - HD3 PRO 358 far 0 57 0 - 9.6-10.9 Violated in 0 structures by 0.00 A. Peak 2154 from c13no.peaks (2.26, 3.81, 50.28 ppm; 3.48 A): 2 out of 8 assignments used, quality = 1.00: HG2 PRO 58 + HD3 PRO 58 OK 100 100 100 100 2.3-3.0 2.3=100 HG2 PRO 58 + HD3 PRO 358 OK 81 100 83 98 1.7-3.9 2.3/2150=35, 2157=30...(25) QG GLU 54 - HD3 PRO 358 far 0 100 0 - 6.9-8.4 QG GLU 54 - HD3 PRO 58 far 0 100 0 - 7.4-8.2 HB VAL 119 - HD3 PRO 58 far 0 99 0 - 7.8-9.0 HB VAL 119 - HD3 PRO 358 far 0 99 0 - 7.9-9.7 HG2 PRO 97 - HD3 PRO 58 far 0 83 0 - 8.3-9.5 HG2 PRO 97 - HD3 PRO 358 far 0 83 0 - 8.9-10.3 Violated in 0 structures by 0.00 A. Peak 2155 from c13no.peaks (2.40, 3.81, 50.28 ppm; 4.27 A): 1 out of 6 assignments used, quality = 1.00: HB2 PRO 58 + HD3 PRO 58 OK 100 100 100 100 3.9-4.0 3.0=100 HB2 PRO 58 - HD3 PRO 358 poor 20 100 20 - 3.6-5.1 HG2 GLU 60 - HD3 PRO 58 far 0 99 0 - 6.4-8.2 HG2 GLU 60 - HD3 PRO 358 far 0 99 0 - 6.5-9.0 HG2 GLN 101 - HD3 PRO 58 far 0 73 0 - 9.7-11.2 HG2 GLN 101 - HD3 PRO 358 far 0 73 0 - 10.0-11.9 Violated in 0 structures by 0.00 A. Peak 2156 from c13no.peaks (0.97, 3.81, 50.28 ppm; 4.18 A): 0 out of 3 assignments used, quality = 0.00: QG2 VAL 119 - HD3 PRO 358 far 0 99 0 - 5.7-7.0 QG2 VAL 119 - HD3 PRO 58 far 0 99 0 - 5.7-6.5 HG LEU 65 - HD3 PRO 358 far 0 100 0 - 9.6-14.6 Violated in 20 structures by 1.45 A. Peak 2157 from c13no.peaks (3.82, 2.26, 27.95 ppm; 3.20 A): 3 out of 10 assignments used, quality = 1.00: HD3 PRO 58 + HG2 PRO 58 OK 100 100 100 100 2.3-3.0 2.3=100 HD3 PRO 58 + HG2 PRO 358 OK 69 100 73 96 1.7-3.9 2154=35, 2150/2.3=31...(24) HD2 PRO 40 + HG2 PRO 40 OK 58 58 100 100 2.3-2.3 2.3=100 HD2 PRO 97 - HG2 PRO 58 far 0 100 0 - 6.2-8.9 HA GLU 54 - HG2 PRO 358 far 0 92 0 - 6.7-10.2 HA GLU 54 - HG2 PRO 58 far 0 92 0 - 8.2-9.7 HA3 GLY 94 - HG2 PRO 58 far 0 63 0 - 8.7-9.7 HD2 PRO 97 - HG2 PRO 358 far 0 100 0 - 9.0-10.0 HA GLU 113 - HG2 PRO 58 far 0 87 0 - 9.6-10.3 HA GLU 113 - HG2 PRO 358 far 0 87 0 - 9.9-13.1 Violated in 0 structures by 0.00 A. Peak 2158 from c13no.peaks (4.10, 2.26, 27.95 ppm; 3.63 A): 2 out of 5 assignments used, quality = 1.00: HD2 PRO 58 + HG2 PRO 58 OK 100 100 100 100 2.3-3.0 2.3=100 HD2 PRO 58 + HG2 PRO 358 OK 49 100 50 99 1.4-5.3 2150/2.3=38, 1.8/2154=34...(25) HA TYR 52 - HG2 PRO 358 far 0 100 0 - 6.0-8.0 HA TYR 52 - HG2 PRO 58 far 0 100 0 - 7.3-8.1 HA ALA 63 - HG2 PRO 358 far 0 100 0 - 8.3-12.0 Violated in 0 structures by 0.00 A. Peak 2159 from c13no.peaks (4.60, 2.26, 27.95 ppm; 4.31 A): 1 out of 2 assignments used, quality = 0.99: HA PRO 58 + HG2 PRO 58 OK 99 99 100 100 3.9-3.9 3.8=100 HA PRO 58 - HG2 PRO 358 far 0 99 0 - 5.0-5.7 Violated in 0 structures by 0.00 A. Peak 2160 from c13no.peaks (6.55, 3.81, 50.28 ppm; 5.17 A): 2 out of 2 assignments used, quality = 0.99: QE TYR 52 + HD3 PRO 58 OK 96 96 100 100 2.7-4.0 232/3.0=88, ~245=62...(18) QE TYR 52 + HD3 PRO 358 OK 87 96 95 96 2.5-4.5 2.2/2161=37, 2180/1.8=37...(16) Violated in 0 structures by 0.00 A. Peak 2161 from c13no.peaks (6.83, 3.81, 50.28 ppm; 4.74 A): 2 out of 2 assignments used, quality = 0.97: QD TYR 52 + HD3 PRO 58 OK 90 90 100 100 2.5-4.5 245/3.0=77, 42/3.6=65...(17) QD TYR 52 + HD3 PRO 358 OK 72 90 88 91 2.5-4.7 2.2/2160=31, ~2180=23...(13) Violated in 0 structures by 0.00 A. Peak 2162 from c13no.peaks (6.93, 3.81, 50.28 ppm; 5.50 A increased from 5.10 A): 2 out of 6 assignments used, quality = 0.74: HE22 GLN 59 + HD3 PRO 58 OK 64 81 80 99 4.7-5.7 866=51, 8260/3.0=50...(11) HE22 GLN 59 + HD3 PRO 358 OK 29 81 43 86 4.2-6.6 399/4.7=31, ~846=30...(9) H LEU 96 - HD3 PRO 58 far 5 100 5 - 5.0-6.9 H LEU 96 - HD3 PRO 358 far 0 100 0 - 6.0-8.0 QD PHE 92 - HD3 PRO 358 far 0 89 0 - 6.7-9.2 QD PHE 92 - HD3 PRO 58 far 0 89 0 - 7.6-8.3 Violated in 0 structures by 0.00 A. Peak 2163 from c13no.peaks (7.63, 3.81, 50.28 ppm; 4.99 A): 4 out of 10 assignments used, quality = 1.00: H GLY 57 + HD3 PRO 58 OK 97 97 100 100 3.8-4.5 4.8=100 H GLY 57 + HD3 PRO 358 OK 84 97 90 95 3.3-5.2 825/2.3=62, 4.8/2150=33...(10) HE21 GLN 59 + HD3 PRO 58 OK 81 99 83 100 4.5-5.3 ~2169=57, 1.7/2162=47...(16) HE21 GLN 59 + HD3 PRO 358 OK 47 99 53 90 3.8-6.0 846/1.8=31, 2127/3.7=27...(11) H ALA 95 - HD3 PRO 358 far 0 96 0 - 7.2-8.8 H ALA 95 - HD3 PRO 58 far 0 96 0 - 7.3-8.1 HE21 GLN 64 - HD3 PRO 58 far 0 68 0 - 8.8-10.7 HE21 GLN 101 - HD3 PRO 58 far 0 100 0 - 9.0-10.3 HE21 GLN 64 - HD3 PRO 358 far 0 68 0 - 9.2-10.9 HE21 GLN 101 - HD3 PRO 358 far 0 100 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 2164 from c13no.peaks (8.51, 3.81, 50.28 ppm; 4.87 A): 2 out of 5 assignments used, quality = 0.98: H GLN 59 + HD3 PRO 58 OK 88 89 100 100 2.8-3.9 836/2.3=67, 834=60...(13) H GLN 59 + HD3 PRO 358 OK 86 89 100 97 1.8-4.7 2178/2.3=29, 834=28...(18) H ALA 116 - HD3 PRO 358 far 0 100 0 - 8.4-11.8 H ALA 116 - HD3 PRO 58 far 0 100 0 - 9.7-11.2 H GLN 101 - HD3 PRO 58 far 0 97 0 - 9.8-10.7 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 9 assignments used, quality = 1.00: HE22 GLN 59 + HG3 PRO 58 OK 99 100 100 99 2.9-4.0 2169/2.3=87, 167/2166=44...(8) H LEU 96 + HG3 PRO 58 OK 50 71 80 88 4.1-5.8 8254/2.3=51, ~3345=48...(5) HZ PHE 92 - HG3 PRO 58 far 0 87 0 - 5.4-6.4 HE22 GLN 59 - HG3 PRO 358 far 0 100 0 - 5.7-8.9 QD PHE 92 - HG3 PRO 58 far 0 99 0 - 6.4-7.3 HZ PHE 92 - HG3 PRO 358 far 0 87 0 - 7.3-10.5 H LEU 96 - HG3 PRO 358 far 0 71 0 - 7.3-10.7 QD PHE 92 - HG3 PRO 358 far 0 99 0 - 8.3-11.0 H LEU 96 - HG2 PRO 98 far 0 41 0 - 9.2-10.1 Violated in 0 structures by 0.00 A. Peak 2166 from c13no.peaks (8.50, 2.19, 27.95 ppm; 4.29 A): 2 out of 5 assignments used, quality = 0.97: H GLN 59 + HG3 PRO 58 OK 95 100 100 96 3.3-3.5 836/1.8=73, 832/2.3=52...(5) H GLN 59 + HG3 PRO 358 OK 37 100 50 75 3.1-6.5 2178/1.8=28, 2164/2.3=26...(7) H GLN 101 - HG2 PRO 98 far 0 68 0 - 6.1-6.6 H GLN 101 - HG3 PRO 58 far 0 100 0 - 7.2-9.5 H ALA 116 - HG3 PRO 58 far 0 97 0 - 8.4-9.1 Violated in 0 structures by 0.00 A. Peak 2167 from c13no.peaks (8.43, 2.19, 27.95 ppm; 4.60 A): 0 out of 4 assignments used, quality = 0.00: H GLU 53 - HG3 PRO 358 far 0 89 0 - 6.0-7.6 H GLU 54 - HG3 PRO 358 far 0 99 0 - 6.2-8.9 H GLU 53 - HG3 PRO 58 far 0 89 0 - 7.2-8.5 H GLU 54 - HG3 PRO 58 far 0 99 0 - 8.4-9.5 Violated in 20 structures by 1.16 A. Peak 2168 from c13no.peaks (6.55, 2.39, 33.13 ppm; 5.30 A): 2 out of 2 assignments used, quality = 0.98: QE TYR 52 + HB2 PRO 58 OK 97 97 100 100 4.4-5.3 232/1.8=97, ~245=82...(12) QE TYR 52 + HB2 PRO 358 OK 21 97 25 88 5.1-7.3 2160/3.0=34, 2180/3.0=32...(9) Violated in 0 structures by 0.00 A. Peak 2169 from c13no.peaks (6.90, 2.39, 33.13 ppm; 4.27 A): 1 out of 7 assignments used, quality = 0.96: HE22 GLN 59 + HB2 PRO 58 OK 96 98 100 98 2.0-3.2 167/4.0=47, 2174/1.8=38...(13) QD PHE 92 - HB2 PRO 58 far 0 95 0 - 4.5-5.4 HZ PHE 92 - HB2 PRO 58 far 0 95 0 - 4.5-5.6 HE22 GLN 59 - HB2 PRO 358 far 0 98 0 - 6.8-8.6 HZ PHE 92 - HB2 PRO 358 far 0 95 0 - 7.4-9.4 QD PHE 92 - HB2 PRO 358 far 0 95 0 - 8.5-10.2 H PHE 50 - HB2 PRO 58 far 0 97 0 - 9.3-10.8 Violated in 0 structures by 0.00 A. Peak 2170 from c13no.peaks (7.06, 2.39, 33.13 ppm; 4.87 A): 1 out of 3 assignments used, quality = 0.95: QE PHE 92 + HB2 PRO 58 OK 95 97 100 98 4.1-4.5 156=70, 3973/2133=52...(8) QE PHE 92 - HB2 PRO 358 far 0 97 0 - 7.2-8.8 HD2 HIS 51 - HB2 PRO 58 far 0 76 0 - 7.7-12.0 Violated in 0 structures by 0.00 A. Peak 2171 from c13no.peaks (7.90, 2.39, 33.13 ppm; 5.29 A): 0 out of 2 assignments used, quality = 0.00: H VAL 119 - HB2 PRO 58 far 0 100 0 - 7.6-8.2 H GLN 91 - HB2 PRO 58 far 0 85 0 - 9.6-11.0 Violated in 20 structures by 2.51 A. Peak 2172 from c13no.peaks (8.49, 2.39, 33.13 ppm; 4.89 A): 1 out of 4 assignments used, quality = 1.00: H GLN 59 + HB2 PRO 58 OK 100 100 100 100 2.2-2.8 4.0=100 H GLN 59 - HB2 PRO 358 far 10 100 10 - 4.7-6.1 H GLN 101 - HB2 PRO 58 far 0 100 0 - 7.1-8.7 H ALA 116 - HB2 PRO 58 far 0 93 0 - 7.3-8.1 Violated in 0 structures by 0.00 A. Peak 2173 from c13no.peaks (6.56, 2.07, 33.13 ppm; 5.47 A): 2 out of 2 assignments used, quality = 0.95: QE TYR 52 + HB3 PRO 58 OK 92 92 100 100 2.8-3.7 2.2/245=89, ~42=75...(15) QE TYR 52 + HB3 PRO 358 OK 44 92 53 92 4.2-6.1 2160/3.0=36, 2180/3.0=35...(10) Violated in 0 structures by 0.00 A. Peak 2174 from c13no.peaks (6.91, 2.07, 33.13 ppm; 4.20 A): 2 out of 9 assignments used, quality = 0.83: H LEU 96 + HB3 PRO 58 OK 61 71 95 90 2.3-3.9 2.9/3345=52, 4.6/1747=40...(10) HE22 GLN 59 + HB3 PRO 58 OK 56 100 58 98 3.3-4.5 2169/1.8=74, 167/4.0=46...(12) QD PHE 92 - HB3 PRO 58 far 0 99 0 - 5.9-6.9 HZ PHE 92 - HB3 PRO 58 far 0 87 0 - 6.0-7.2 HE22 GLN 59 - HB3 PRO 358 far 0 100 0 - 6.7-9.2 HZ PHE 92 - HB3 PRO 358 far 0 87 0 - 8.0-10.2 H LEU 96 - HB3 PRO 358 far 0 71 0 - 9.2-11.6 QD PHE 92 - HB3 PRO 358 far 0 99 0 - 9.4-11.2 H PHE 50 - HB3 PRO 58 far 0 92 0 - 9.4-11.1 Violated in 0 structures by 0.00 A. Peak 2175 from c13no.peaks (7.05, 2.07, 33.13 ppm; 5.50 A increased from 5.07 A): 0 out of 3 assignments used, quality = 0.00: QE PHE 92 - HB3 PRO 58 far 5 99 5 - 5.2-6.0 HD2 HIS 51 - HB3 PRO 58 far 0 87 0 - 6.5-11.0 QE PHE 92 - HB3 PRO 358 far 0 99 0 - 8.0-9.8 Violated in 17 structures by 0.20 A. Peak 2176 from c13no.peaks (8.50, 2.07, 33.13 ppm; 4.32 A): 1 out of 4 assignments used, quality = 0.96: H GLN 59 + HB3 PRO 58 OK 96 96 100 100 3.5-3.8 4.0=100 H GLN 59 - HB3 PRO 358 far 0 96 0 - 4.9-7.1 H GLN 101 - HB3 PRO 58 far 0 100 0 - 6.5-8.1 H ALA 116 - HB3 PRO 58 far 0 100 0 - 8.8-9.6 Violated in 0 structures by 0.00 A. Peak 2177 from c13no.peaks (8.43, 2.27, 27.95 ppm; 4.57 A): 0 out of 7 assignments used, quality = 0.00: H ARG 44 - HG2 PRO 40 far 0 100 0 - 6.1-6.5 H GLU 53 - HG2 PRO 358 far 0 79 0 - 6.7-8.9 H ALA 55 - HG2 PRO 358 far 0 64 0 - 6.7-9.8 H GLU 54 - HG2 PRO 358 far 0 96 0 - 7.5-10.6 H GLU 53 - HG2 PRO 58 far 0 79 0 - 7.8-8.8 H GLU 54 - HG2 PRO 58 far 0 96 0 - 9.4-10.3 H ALA 55 - HG2 PRO 58 far 0 64 0 - 9.7-10.2 Violated in 20 structures by 0.92 A. Peak 2178 from c13no.peaks (8.50, 2.27, 27.95 ppm; 4.30 A): 2 out of 5 assignments used, quality = 0.97: H GLN 59 + HG2 PRO 58 OK 93 98 100 95 1.7-1.9 2166/1.8=55, 832/2.3=51...(7) H GLN 59 + HG2 PRO 358 OK 52 98 73 74 2.4-4.8 2164/2.3=27, 832/2.3=24...(7) H ALA 116 - HG2 PRO 58 far 0 97 0 - 7.6-8.4 H GLN 101 - HG2 PRO 58 far 0 99 0 - 8.5-10.5 H ALA 116 - HG2 PRO 358 far 0 97 0 - 9.5-12.3 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 = 0.92: QE TYR 52 + HG2 PRO 58 OK 86 96 90 100 4.6-5.6 232/2.3=97, ~245=77...(11) QE TYR 52 + HG2 PRO 358 OK 45 96 50 93 3.7-6.5 2160/2.3=39, 2180/2.3=37...(10) 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 = 0.99: QE TYR 52 + HD2 PRO 58 OK 92 92 100 100 2.4-4.6 232/3.0=88, ~245=68...(17) QE TYR 52 + HD2 PRO 358 OK 88 92 100 96 1.8-5.4 2160/1.8=41, ~2161=31...(15) Violated in 0 structures by 0.00 A. Peak 2181 from c13no.peaks (8.51, 4.09, 50.28 ppm; 4.62 A): 2 out of 6 assignments used, quality = 0.85: H GLN 59 + HD2 PRO 58 OK 77 78 100 98 2.8-4.0 836/2.3=57, 832=53...(10) H GLN 59 + HD2 PRO 358 OK 37 78 50 94 1.5-6.4 2164/1.8=36, 832=25...(16) H ALA 116 - HD2 PRO 358 far 0 99 0 - 8.2-12.9 H GLN 101 - HD2 PRO 58 far 0 92 0 - 8.7-11.9 H ALA 116 - HD2 PRO 58 far 0 99 0 - 9.8-11.0 H GLN 101 - HD2 PRO 358 far 0 92 0 - 9.9-12.4 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 6 assignments used, quality = 0.90: HA GLU 53 + HA GLU 54 OK 74 87 100 85 4.4-4.6 3.4/2085=50, ~1343=35...(6) HA ALA 55 + HA GLU 54 OK 61 63 100 97 4.6-4.6 3.6/813=53, 2117=51...(9) HA ALA 55 - HA GLU 354 far 0 63 0 - 5.8-9.3 HA GLU 53 - HA GLU 354 far 0 87 0 - 6.8-9.4 HA THR 56 - HA GLU 54 far 0 100 0 - 7.1-7.4 HA THR 56 - HA GLU 354 far 0 100 0 - 9.6-12.2 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 = 0.84: QE TYR 52 + HA GLU 54 OK 84 100 100 84 2.7-3.6 2.2/2184=37, 49=29...(7) QE TYR 52 - HA GLU 354 far 15 100 15 - 3.7-5.3 Violated in 0 structures by 0.00 A. Peak 2184 from c13no.peaks (6.82, 3.83, 59.07 ppm; 5.18 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 4.2-5.1 2.2/2183=98, 63/813=58...(6) QD TYR 52 - HA GLU 354 far 0 100 0 - 5.6-7.4 Violated in 0 structures by 0.00 A. Peak 2185 from c13no.peaks (7.62, 3.83, 59.07 ppm; 5.25 A increased from 4.95 A): 1 out of 3 assignments used, quality = 0.97: H GLY 57 + HA GLU 54 OK 97 100 100 97 4.7-5.2 826/4.5=65, 4.7/813=56...(6) H GLY 57 - HA GLU 354 far 0 100 0 - 6.4-9.2 HE21 GLN 59 - HA GLU 354 far 0 100 0 - 8.1-11.2 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 2 assignments used, quality = 0.99: H THR 56 + HA GLU 54 OK 99 99 100 100 4.5-4.9 813=99, 154/3.6=75...(7) H THR 56 - HA GLU 354 far 0 99 0 - 7.8-9.9 Violated in 1 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 2.9-2.9 2.9=100 H ALA 55 + HA GLU 54 OK 63 63 100 100 3.5-3.6 3.6=100 H GLU 53 - HA GLU 54 far 0 83 0 - 4.7-5.6 H GLU 54 - HA GLU 354 far 0 98 0 - 7.0-8.6 H ALA 55 - HA GLU 354 far 0 63 0 - 7.0-9.0 H GLU 53 - HA GLU 354 far 0 83 0 - 7.5-9.8 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 13 assignments used, quality = 1.00: HA GLU 54 + QG GLU 54 OK 100 100 100 100 2.0-2.6 101=100, 2.9/1344=35...(4) HA GLU 54 - QG GLU 354 far 0 100 0 - 4.0-6.2 HD2 PRO 97 - QG GLU 354 far 0 95 0 - 4.2-7.0 QA GLY 128 - QG GLU 354 far 0 99 0 - 4.4-18.4 HA2 GLY 110 - HG3 GLU 114 far 0 94 0 - 5.6-7.2 HD3 PRO 112 - HG3 GLU 114 far 0 69 0 - 6.7-9.0 HD2 PRO 97 - QG GLU 54 far 0 95 0 - 6.9-9.2 HD3 PRO 58 - QG GLU 354 far 0 90 0 - 6.9-8.4 QA GLY 128 - QG GLU 54 far 0 99 0 - 7.1-23.1 HD3 PRO 58 - QG GLU 54 far 0 90 0 - 7.4-8.2 QA GLY 128 - HG3 GLU 114 far 0 98 0 - 7.5-22.2 HD3 PRO 98 - QG GLU 354 far 0 100 0 - 8.4-11.6 HD2 PRO 126 - QG GLU 354 far 0 98 0 - 8.4-17.3 Violated in 0 structures by 0.00 A. Peak 2189 from c13no.peaks (2.02, 2.26, 37.01 ppm; 2.41 A): 1 out of 12 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 far 0 98 0 - 2.8-5.1 QB GLU 99 - QG GLU 354 far 0 76 0 - 5.0-8.8 QB GLU 54 - QG GLU 354 far 0 100 0 - 5.0-6.8 HB3 PRO 97 - QG GLU 354 far 0 96 0 - 5.6-8.4 HB3 PRO 97 - QG GLU 54 far 0 96 0 - 7.7-10.5 HG LEU 68 - HG3 GLU 414 far 0 87 0 - 7.9-13.1 HB2 ARG 103 - QG GLU 354 far 0 65 0 - 8.2-13.8 QB GLU 99 - QG GLU 54 far 0 76 0 - 8.6-12.4 HG LEU 93 - HG3 GLU 114 far 0 66 0 - 9.0-11.9 HB3 GLU 60 - HG3 GLU 414 far 0 85 0 - 9.6-13.3 HB3 GLU 60 - QG GLU 54 far 0 87 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 2190 from c13no.peaks (6.54, 2.26, 37.01 ppm; 3.92 A): 0 out of 2 assignments used, quality = 0.00: QE TYR 52 - QG GLU 354 far 15 100 15 - 3.8-5.7 QE TYR 52 - QG GLU 54 far 0 100 0 - 4.3-5.0 Violated in 17 structures by 0.48 A. Peak 2191 from c13no.peaks (6.83, 2.26, 37.01 ppm; 4.38 A): 0 out of 2 assignments used, quality = 0.00: QD TYR 52 - QG GLU 54 far 0 90 0 - 5.6-6.4 QD TYR 52 - QG GLU 354 far 0 90 0 - 5.6-7.2 Violated in 20 structures by 1.14 A. Peak 2192 from c13no.peaks (8.43, 2.26, 37.01 ppm; 4.15 A increased from 3.69 A): 2 out of 6 assignments used, quality = 0.99: H GLU 54 + QG GLU 54 OK 95 96 100 100 3.9-4.1 1344=98, 2.9/101=79, 4.6/809=39 H ALA 55 + QG GLU 54 OK 71 71 100 100 3.0-4.1 4.3=88, 3.6/101=68...(7) H GLU 53 - QG GLU 54 far 0 76 0 - 6.0-7.1 H GLU 54 - QG GLU 354 far 0 96 0 - 6.4-8.1 H GLU 53 - QG GLU 354 far 0 76 0 - 7.1-9.4 H ALA 55 - QG GLU 354 far 0 71 0 - 7.2-9.3 Violated in 0 structures by 0.00 A. Peak 2193 from c13no.peaks (6.55, 2.02, 30.20 ppm; 5.50 A increased from 4.99 A): 1 out of 2 assignments used, quality = 0.98: QE TYR 52 + QB GLU 54 OK 98 99 100 99 4.3-5.4 2183/2.5=97, ~2184=57...(4) QE TYR 52 - QB GLU 354 poor 8 99 28 29 4.9-6.4 47/2115=29 Violated in 0 structures by 0.00 A. Peak 2194 from c13no.peaks (8.43, 2.02, 30.20 ppm; 3.73 A): 2 out of 6 assignments used, quality = 0.99: H GLU 54 + QB GLU 54 OK 96 96 100 100 2.3-2.5 3.3=100 H ALA 55 + QB GLU 54 OK 67 71 100 95 2.2-2.6 4.0=78, 3.0/2115=43...(5) H GLU 53 - QB GLU 54 far 0 76 0 - 4.8-5.8 H GLU 54 - QB GLU 354 far 0 96 0 - 8.0-9.4 H ALA 55 - QB GLU 354 far 0 71 0 - 8.4-10.3 H GLU 53 - QB GLU 354 far 0 76 0 - 8.9-10.9 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 3 assignments used, quality = 1.00: QD2 LEU 62 + HA GLN 59 OK 100 100 100 100 3.9-5.5 3.1/2198=92, 4.4/2215=74...(19) QD2 LEU 62 + HA GLN 359 OK 32 100 33 98 5.2-6.7 8211/3.7=82, 8216/111=37...(15) HB3 ARG 44 - HA ARG 46 far 0 57 0 - 7.5-8.3 Violated in 0 structures by 0.00 A. Peak 2196 from c13no.peaks (0.49, 3.96, 60.16 ppm; 4.02 A): 2 out of 2 assignments used, quality = 0.99: QD1 LEU 62 + HA GLN 59 OK 99 99 100 100 2.8-3.7 3.1/2198=61, 2290=55...(21) QD1 LEU 62 + HA GLN 359 OK 38 99 45 84 3.3-5.5 151/1874=23, 2275/2.5=15...(18) Violated in 0 structures by 0.00 A. Peak 2197 from c13no.peaks (1.28, 3.96, 60.16 ppm; 3.95 A): 0 out of 8 assignments used, quality = 0.00: QB ALA 116 - HA GLN 59 far 0 60 0 - 4.6-5.9 HG3 GLN 91 - HA GLN 59 far 0 100 0 - 5.3-9.9 QB ALA 116 - HA GLN 359 far 0 60 0 - 6.1-6.6 QG2 THR 56 - HA GLN 59 far 0 99 0 - 6.8-7.6 HG3 GLN 91 - HA ARG 46 far 0 58 0 - 7.1-9.3 QG2 THR 56 - HA GLN 359 far 0 99 0 - 7.9-9.9 QG2 THR 56 - HA ARG 46 far 0 56 0 - 8.6-11.1 QB ALA 116 - HA ARG 346 far 0 28 0 - 9.9-13.4 Violated in 20 structures by 0.85 A. Peak 2198 from c13no.peaks (1.76, 3.96, 60.16 ppm; 3.84 A): 1 out of 6 assignments used, quality = 0.99: HB2 LEU 62 + HA GLN 59 OK 99 99 100 99 2.2-2.9 1874=85, 883/2215=52...(15) HB2 LEU 45 - HA ARG 46 far 0 57 0 - 4.0-5.2 QB ARG 48 - HA ARG 46 far 0 37 0 - 5.4-6.5 HB2 LEU 62 - HA GLN 359 far 0 99 0 - 5.6-7.2 QB ARG 48 - HA GLN 59 far 0 76 0 - 9.2-10.8 HG LEU 89 - HA GLN 59 far 0 63 0 - 9.6-11.4 Violated in 0 structures by 0.00 A. Peak 2199 from c13no.peaks (3.25, 3.96, 60.16 ppm; 4.64 A): 1 out of 5 assignments used, quality = 0.57: QD ARG 46 + HA ARG 46 OK 57 57 100 100 2.2-3.7 4.4=100 HB2 PHE 47 - HA ARG 46 far 0 36 0 - 5.4-6.2 HB2 PHE 50 - HA ARG 46 far 0 53 0 - 5.7-8.2 HB2 PHE 50 - HA GLN 59 far 0 97 0 - 6.5-8.6 HD3 PRO 97 - HA GLN 59 far 0 95 0 - 9.0-11.3 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 5 assignments used, quality = 1.00: HG3 GLN 59 + QB GLN 59 OK 100 100 100 100 2.1-2.2 2.5=100 HG3 GLN 59 - QB GLN 359 poor 18 100 23 78 2.7-3.7 2220/4.0=25, 1.8/132=17...(21) HG2 GLU 113 - QB GLN 59 far 0 83 0 - 8.0-8.8 HG2 GLU 113 - QB GLN 359 far 0 83 0 - 8.0-10.3 QB GLU 90 - QB GLN 59 far 0 68 0 - 9.4-11.0 Violated in 0 structures by 0.00 A. Peak 2201 from c13no.peaks (2.11, 2.50, 34.10 ppm; 2.88 A): 2 out of 10 assignments used, quality = 1.00: QB GLN 59 + HG2 GLN 59 OK 100 100 100 100 2.1-2.5 2.5=100 QB GLN 59 + HG2 GLN 359 OK 31 100 48 64 1.6-4.1 132=20, 3.3/2223=12...(15) HB2 GLU 60 - HG2 GLN 359 far 11 92 13 - 2.4-4.9 HB2 PRO 112 - HG2 GLN 59 far 0 95 0 - 3.8-8.1 HB2 GLU 60 - HG2 GLN 59 far 0 92 0 - 6.2-7.8 HB2 PRO 112 - HG2 GLN 359 far 0 95 0 - 6.8-10.1 QB GLU 114 - HG2 GLN 59 far 0 100 0 - 9.1-11.0 QB GLU 67 - HG2 GLN 359 far 0 97 0 - 9.2-14.4 HG2 PRO 109 - HG2 GLN 59 far 0 100 0 - 9.7-12.6 HB2 LEU 118 - HG2 GLN 59 far 0 97 0 - 9.9-11.0 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 9 assignments used, quality = 1.00: QB GLN 59 + HG3 GLN 59 OK 100 100 100 100 2.1-2.2 2.5=100 HB2 GLU 60 - HG3 GLN 359 far 11 92 13 - 2.5-4.9 QB GLN 59 - HG3 GLN 359 far 2 100 3 - 2.7-3.7 HB2 PRO 112 - HG3 GLN 59 far 0 95 0 - 3.8-6.5 HB2 PRO 112 - HG3 GLN 359 far 0 95 0 - 6.1-9.6 HB2 GLU 60 - HG3 GLN 59 far 0 92 0 - 7.6-8.5 QB GLU 67 - HG3 GLN 359 far 0 97 0 - 8.2-13.1 QB GLU 114 - HG3 GLN 59 far 0 100 0 - 9.2-9.6 HB2 LEU 118 - HG3 GLN 59 far 0 97 0 - 9.2-10.5 Violated in 0 structures by 0.00 A. Peak 2203 from c13no.peaks (3.96, 2.45, 34.10 ppm; 4.06 A increased from 3.42 A): 1 out of 7 assignments used, quality = 1.00: HA GLN 59 + HG3 GLN 59 OK 100 100 100 100 3.1-3.9 3.8=100 HA GLN 59 - HG3 GLN 359 far 0 100 0 - 4.3-4.9 HA PRO 112 - HG3 GLN 59 far 0 85 0 - 5.3-6.9 HA LEU 89 - HG3 GLN 59 far 0 71 0 - 7.0-8.9 HA PRO 112 - HG3 GLN 359 far 0 85 0 - 8.2-10.9 HA ALA 115 - HG3 GLN 59 far 0 73 0 - 8.3-8.8 HA LEU 89 - HG3 GLN 359 far 0 71 0 - 8.7-11.6 Violated in 0 structures by 0.00 A. Peak 2204 from c13no.peaks (3.96, 2.50, 34.10 ppm; 3.79 A increased from 3.56 A): 2 out of 11 assignments used, quality = 0.98: HA GLN 59 + HG2 GLN 59 OK 97 97 100 100 2.2-3.7 3.8=100 HA GLN 59 + HG2 GLN 359 OK 38 97 48 82 3.3-5.9 129=27, 2.9/2223=23...(13) HA PHE 92 - HG2 GLN 59 far 0 65 0 - 4.6-7.5 HA PRO 112 - HG2 GLN 59 far 0 93 0 - 4.6-8.5 HA LEU 89 - HG2 GLN 59 far 0 57 0 - 5.8-10.3 HA PHE 92 - HG2 GLN 359 far 0 65 0 - 6.6-8.3 HA ALA 115 - HG2 GLN 59 far 0 60 0 - 7.9-10.0 HA PRO 112 - HG2 GLN 359 far 0 93 0 - 8.6-11.1 HA GLN 91 - HG2 GLN 59 far 0 100 0 - 9.4-12.1 HB3 SER 111 - HG2 GLN 59 far 0 63 0 - 9.8-13.7 HA LEU 89 - HG2 GLN 359 far 0 57 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 2205 from c13no.peaks (1.27, 2.45, 34.10 ppm; 4.01 A): 1 out of 6 assignments used, quality = 0.81: QB ALA 116 + HG3 GLN 59 OK 81 85 100 95 2.6-3.2 2206/1.8=67, 850/3.5=55...(6) QG2 THR 56 - HG3 GLN 359 far 0 89 0 - 5.3-7.6 QB ALA 116 - HG3 GLN 359 far 0 85 0 - 7.3-7.9 HG3 GLN 91 - HG3 GLN 59 far 0 95 0 - 8.6-12.9 QG2 THR 56 - HG3 GLN 59 far 0 89 0 - 9.0-9.5 HG3 GLN 91 - HG3 GLN 359 far 0 95 0 - 9.0-12.3 Violated in 0 structures by 0.00 A. Peak 2206 from c13no.peaks (1.27, 2.50, 34.10 ppm; 4.35 A increased from 4.09 A): 1 out of 6 assignments used, quality = 0.83: QB ALA 116 + HG2 GLN 59 OK 83 85 100 98 3.1-4.3 2205/1.8=85, 850/3.5=64...(4) QG2 THR 56 - HG2 GLN 359 far 0 89 0 - 4.9-7.5 QB ALA 116 - HG2 GLN 359 far 0 85 0 - 6.2-7.8 QG2 THR 56 - HG2 GLN 59 far 0 89 0 - 7.8-8.7 HG3 GLN 91 - HG2 GLN 59 far 0 95 0 - 8.8-13.5 HG3 GLN 91 - HG2 GLN 359 far 0 95 0 - 9.3-12.6 Violated in 1 structures by 0.00 A. Peak 2207 from c13no.peaks (0.51, 2.45, 34.10 ppm; 4.65 A): 2 out of 2 assignments used, quality = 0.78: QD1 LEU 62 + HG3 GLN 59 OK 65 68 100 95 1.9-3.5 2208/1.8=49, 852/3.5=32...(13) QD1 LEU 62 + HG3 GLN 359 OK 37 68 55 98 2.8-5.7 2.1/8211=86, 4.4/880=40...(12) Violated in 0 structures by 0.00 A. Peak 2208 from c13no.peaks (0.51, 2.50, 34.10 ppm; 4.82 A): 2 out of 2 assignments used, quality = 0.77: QD1 LEU 62 + HG2 GLN 59 OK 65 68 100 95 1.9-4.6 2207/1.8=53, 2276=40...(12) QD1 LEU 62 + HG2 GLN 359 OK 33 68 53 94 3.1-6.3 ~8211=67, 2207/1.8=30...(12) Violated in 0 structures by 0.00 A. Peak 2209 from c13no.peaks (8.49, 3.96, 60.16 ppm; 3.76 A): 1 out of 6 assignments used, quality = 1.00: H GLN 59 + HA GLN 59 OK 100 100 100 100 2.6-2.9 2.9=100 H GLN 59 - HA GLN 359 far 0 100 0 - 4.1-6.4 H ALA 116 - HA GLN 59 far 0 96 0 - 6.7-7.8 H LEU 89 - HA GLN 59 far 0 93 0 - 8.1-9.8 H LEU 68 - HA ARG 46 far 0 43 0 - 8.4-11.9 H ALA 116 - HA GLN 359 far 0 96 0 - 9.3-9.9 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 3.3-3.4 3.6=100 H GLU 60 - HA GLN 359 far 0 99 0 - 4.4-5.8 H CYS 69 - HA ARG 46 far 0 47 0 - 8.8-11.2 Violated in 0 structures by 0.00 A. Peak 2211 from c13no.peaks (8.50, 2.11, 27.41 ppm; 3.41 A): 2 out of 6 assignments used, quality = 0.98: H GLN 59 + QB GLN 59 OK 97 97 100 100 2.1-2.9 3.3=100 H GLN 59 + QB GLN 359 OK 38 97 50 79 1.2-4.8 837=21, 835/2.5=17...(21) H ALA 116 - QB GLN 59 far 0 99 0 - 5.8-6.6 H ALA 116 - QB GLN 359 far 0 99 0 - 7.3-8.1 H LEU 89 - QB GLN 59 far 0 99 0 - 7.8-9.7 H LEU 89 - QB GLN 359 far 0 99 0 - 8.5-10.7 Violated in 0 structures by 0.00 A. Peak 2212 from c13no.peaks (8.58, 2.11, 27.41 ppm; 3.51 A): 2 out of 2 assignments used, quality = 0.91: H GLU 60 + QB GLN 59 OK 86 100 100 86 2.9-3.4 4.0=65, 4.6/837=27...(7) H GLU 60 + QB GLN 359 OK 39 100 53 74 1.9-4.3 2220/2.5=35, 861=18...(10) 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 6 assignments used, quality = 0.98: H ALA 61 + QB GLN 59 OK 96 98 100 98 4.2-4.6 174/4.0=77, 162/3.3=59...(6) H ALA 61 + QB GLN 359 OK 63 98 98 65 3.8-5.0 177/2214=31, 174/2212=26...(5) H ALA 117 - QB GLN 59 far 0 83 0 - 7.4-8.1 H GLY 94 - QB GLN 59 far 0 100 0 - 7.6-8.5 H ALA 117 - QB GLN 359 far 0 83 0 - 8.6-9.6 H GLY 94 - QB GLN 359 far 0 100 0 - 8.8-9.6 Violated in 0 structures by 0.00 A. Peak 2214 from c13no.peaks (8.12, 2.11, 27.41 ppm; 5.01 A): 2 out of 6 assignments used, quality = 1.00: H LEU 62 + QB GLN 59 OK 100 100 100 100 3.6-4.1 2215/2.5=87, 881=73...(12) H LEU 62 + QB GLN 359 OK 94 100 100 94 3.7-4.8 880/2.5=62, 881=26...(12) H GLN 64 - QB GLN 359 far 0 100 0 - 5.6-7.2 H GLN 64 - QB GLN 59 far 0 100 0 - 6.6-7.1 H LEU 93 - QB GLN 59 far 0 98 0 - 6.6-7.9 H LEU 93 - QB GLN 359 far 0 98 0 - 7.9-8.9 Violated in 0 structures by 0.00 A. Peak 2215 from c13no.peaks (8.12, 3.96, 60.16 ppm; 4.05 A): 1 out of 7 assignments used, quality = 1.00: H LEU 62 + HA GLN 59 OK 100 100 100 100 2.7-3.1 877=70, 883/2198=61...(16) H LEU 45 - HA ARG 46 far 0 55 0 - 5.2-5.5 H LEU 93 - HA GLN 59 far 0 92 0 - 6.1-6.7 H LEU 62 - HA GLN 359 far 0 100 0 - 6.8-7.7 H GLN 64 - HA GLN 59 far 0 97 0 - 6.9-7.4 H GLN 64 - HA GLN 359 far 0 97 0 - 8.0-9.8 H GLN 64 - HA ARG 46 far 0 53 0 - 9.8-13.0 Violated in 0 structures by 0.00 A. Peak 2216 from c13no.peaks (7.74, 3.96, 60.16 ppm; 5.34 A increased from 4.50 A): 1 out of 7 assignments used, quality = 0.90: H ALA 63 + HA GLN 59 OK 90 90 100 99 4.7-5.1 176/2215=82, 899/2198=78...(9) H ALA 63 - HA GLN 359 far 0 90 0 - 5.6-7.8 H HIS 51 - HA ARG 46 far 0 43 0 - 6.5-9.2 H ALA 117 - HA GLN 59 far 0 90 0 - 8.7-9.9 H HIS 51 - HA GLN 59 far 0 85 0 - 8.8-10.3 H GLU 90 - HA GLN 59 far 0 100 0 - 9.0-10.5 H THR 56 - HA GLN 359 far 0 63 0 - 9.7-12.6 Violated in 0 structures by 0.00 A. Peak 2217 from c13no.peaks (6.90, 2.45, 34.10 ppm; 4.59 A): 3 out of 7 assignments used, quality = 1.00: HE22 GLN 59 + HG3 GLN 59 OK 98 98 100 100 3.6-4.0 3.5=100 HZ PHE 92 + HG3 GLN 59 OK 88 95 100 93 1.7-2.4 170/2.5=75, 176/2205=59...(4) QD PHE 92 + HG3 GLN 59 OK 58 95 95 65 3.5-4.7 152/2.5=28, ~159=22...(6) QD PHE 92 - HG3 GLN 359 far 0 95 0 - 5.2-7.2 HZ PHE 92 - HG3 GLN 359 far 0 95 0 - 6.8-8.1 HE22 GLN 59 - HG3 GLN 359 far 0 98 0 - 6.9-8.6 H PHE 50 - HG3 GLN 359 far 0 97 0 - 9.6-11.4 Violated in 0 structures by 0.00 A. Peak 2218 from c13no.peaks (7.63, 2.45, 34.10 ppm; 3.99 A): 1 out of 8 assignments used, quality = 0.95: HE21 GLN 59 + HG3 GLN 59 OK 95 95 100 100 2.5-3.3 3.5=100 HE21 GLN 64 - HG3 GLN 359 far 0 81 0 - 4.9-6.6 H GLY 57 - HG3 GLN 359 far 0 92 0 - 5.4-9.0 HE21 GLN 59 - HG3 GLN 359 far 0 95 0 - 5.7-8.1 H ALA 95 - HG3 GLN 59 far 0 89 0 - 6.9-8.1 H ALA 95 - HG3 GLN 359 far 0 89 0 - 8.4-9.3 H GLY 57 - HG3 GLN 59 far 0 92 0 - 9.5-10.2 HE21 GLN 64 - HG3 GLN 59 far 0 81 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 2219 from c13no.peaks (8.51, 2.45, 34.10 ppm; 3.72 A): 2 out of 6 assignments used, quality = 0.79: H GLN 59 + HG3 GLN 59 OK 71 78 95 95 3.4-4.1 837/2.5=48, 835/1.8=45...(8) H GLN 59 + HG3 GLN 359 OK 28 78 43 83 3.3-5.9 4.6/2220=33, 2223/1.8=28...(15) H ALA 116 - HG3 GLN 59 far 0 99 0 - 5.1-5.6 H LEU 89 - HG3 GLN 59 far 0 100 0 - 8.9-11.3 H LEU 89 - HG3 GLN 359 far 0 100 0 - 9.6-13.1 H LEU 68 - HG3 GLN 359 far 0 100 0 - 9.7-13.1 Violated in 0 structures by 0.00 A. Peak 2220 from c13no.peaks (8.60, 2.45, 34.10 ppm; 4.14 A): 1 out of 2 assignments used, quality = 0.57: H GLU 60 + HG3 GLN 359 OK 57 87 98 68 1.7-3.8 175/880=27, ~868=21...(6) H GLU 60 - HG3 GLN 59 far 0 87 0 - 5.2-5.5 Violated in 0 structures by 0.00 A. Peak 2221 from c13no.peaks (6.90, 2.50, 34.10 ppm; 4.48 A): 2 out of 6 assignments used, quality = 1.00: HE22 GLN 59 + HG2 GLN 59 OK 98 98 100 100 3.4-3.6 3.5=100 HZ PHE 92 + HG2 GLN 59 OK 86 95 100 91 2.2-3.6 170/2.5=73, 176/2206=53...(4) QD PHE 92 - HG2 GLN 59 far 5 95 5 - 2.3-5.6 HZ PHE 92 - HG2 GLN 359 far 0 95 0 - 5.5-8.0 QD PHE 92 - HG2 GLN 359 far 0 95 0 - 5.7-7.5 HE22 GLN 59 - HG2 GLN 359 far 0 98 0 - 5.9-7.4 Violated in 0 structures by 0.00 A. Peak 2222 from c13no.peaks (7.63, 2.50, 34.10 ppm; 3.96 A): 1 out of 9 assignments used, quality = 0.95: HE21 GLN 59 + HG2 GLN 59 OK 95 95 100 100 2.1-2.6 3.5=100 H GLY 57 - HG2 GLN 359 far 0 92 0 - 4.3-7.8 HE21 GLN 59 - HG2 GLN 359 far 0 95 0 - 5.1-6.6 H ALA 95 - HG2 GLN 59 far 0 89 0 - 5.2-7.6 HE21 GLN 64 - HG2 GLN 359 far 0 81 0 - 5.9-7.4 H ALA 95 - HG2 GLN 359 far 0 89 0 - 7.5-10.2 H GLY 57 - HG2 GLN 59 far 0 92 0 - 7.8-9.8 HE21 GLN 64 - HG2 GLN 59 far 0 81 0 - 9.3-10.6 HE21 GLN 101 - HG2 GLN 59 far 0 97 0 - 9.5-11.2 Violated in 0 structures by 0.00 A. Peak 2223 from c13no.peaks (8.52, 2.50, 34.10 ppm; 3.80 A): 2 out of 5 assignments used, quality = 0.77: H GLN 59 + HG2 GLN 59 OK 61 63 100 97 1.9-3.3 2219/1.8=54, 5.0=45...(9) H GLN 59 + HG2 GLN 359 OK 40 63 85 76 2.5-4.3 2219/1.8=21, 3.3/132=17...(14) H ALA 116 - HG2 GLN 59 far 0 96 0 - 5.2-7.2 H LEU 89 - HG2 GLN 59 far 0 97 0 - 7.8-12.5 H ALA 116 - HG2 GLN 359 far 0 96 0 - 9.1-11.2 Violated in 0 structures by 0.00 A. Peak 2224 from c13no.peaks (8.60, 2.50, 34.10 ppm; 4.31 A): 2 out of 4 assignments used, quality = 0.78: H GLU 60 + HG2 GLN 59 OK 57 73 85 91 3.9-5.0 5.0=64, 3.6/129=47...(5) H GLU 60 + HG2 GLN 359 OK 49 73 98 68 1.6-3.7 ~868=24, 4.6/2223=19...(6) H LEU 65 - HG2 GLN 359 far 0 68 0 - 7.4-10.0 H LEU 65 - HG2 GLN 59 far 0 68 0 - 8.2-10.9 Violated in 0 structures by 0.00 A. Peak 2225 from c13no.peaks (1.56, 4.22, 59.32 ppm; 4.08 A increased from 3.27 A): 1 out of 6 assignments used, quality = 0.59: QB ALA 63 + HA GLU 60 OK 59 97 100 61 3.2-4.0 900/389=57, 911/2247=8 QB ALA 63 - HA GLU 67 far 0 86 0 - 7.3-8.7 QB ALA 63 - HA GLU 360 far 0 97 0 - 7.3-8.8 QG ARG 74 - HA GLU 67 far 0 54 0 - 7.7-9.0 HB2 LEU 96 - HA GLU 360 far 0 92 0 - 8.5-10.4 Violated in 0 structures by 0.00 A. Peak 2226 from c13no.peaks (4.23, 2.35, 36.69 ppm; 3.64 A increased from 3.43 A): 1 out of 11 assignments used, quality = 0.93: HA GLU 60 + HG3 GLU 60 OK 93 98 95 100 2.6-3.7 135/1.8=76, 4.2=68...(12) HA THR 56 - HG3 GLU 60 far 0 81 0 - 3.8-5.7 HA ALA 117 - HG3 GLU 360 far 0 98 0 - 4.1-5.9 HA2 GLY 57 - HG3 GLU 60 far 0 73 0 - 4.6-6.9 HA GLU 53 - QG GLU 99 far 0 90 0 - 6.4-10.5 HA THR 56 - QG GLU 399 far 0 67 0 - 6.6-10.8 HA2 GLY 57 - HG3 GLU 360 far 0 73 0 - 7.9-10.9 HA2 GLY 57 - QG GLU 399 far 0 60 0 - 8.6-10.8 HA GLU 53 - HG3 GLU 60 far 0 100 0 - 8.6-11.8 HA2 GLY 57 - QG GLU 99 far 0 60 0 - 9.7-13.3 HA GLU 60 - HG3 GLU 360 far 0 98 0 - 10.0-11.1 Violated in 3 structures by 0.02 A. Peak 2227 from c13no.peaks (4.23, 2.41, 36.69 ppm; 3.59 A increased from 3.38 A): 1 out of 6 assignments used, quality = 1.00: HA GLU 60 + HG2 GLU 60 OK 100 100 100 100 2.0-3.6 135=100, 3.0/138=70...(12) HA ALA 117 - HG2 GLU 360 far 0 92 0 - 4.0-5.8 HA THR 56 - HG2 GLU 60 far 0 65 0 - 4.6-6.6 HA2 GLY 57 - HG2 GLU 60 far 0 87 0 - 5.9-7.6 HA2 GLY 57 - HG2 GLU 360 far 0 87 0 - 8.3-11.0 HA GLU 60 - HG2 GLU 360 far 0 100 0 - 9.5-10.7 Violated in 0 structures by 0.00 A. Peak 2228 from c13no.peaks (4.23, 2.00, 29.34 ppm; 3.24 A): 1 out of 8 assignments used, quality = 1.00: HA GLU 60 + HB3 GLU 60 OK 100 100 100 100 2.3-2.8 3.0=100 HA2 GLY 57 - HB3 GLU 60 far 0 87 0 - 3.9-4.7 HA THR 56 - HB3 GLU 60 far 0 65 0 - 4.3-5.5 HA ALA 117 - HB3 GLU 360 far 0 92 0 - 5.7-7.8 HA2 GLY 57 - HB3 GLU 360 far 0 87 0 - 6.0-8.6 HA GLU 60 - HB3 GLU 360 far 0 100 0 - 8.2-9.1 HA GLU 53 - HB3 GLU 60 far 0 99 0 - 8.4-10.2 HA GLU 67 - HB2 GLU 81 far 0 88 0 - 9.1-12.0 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 7 assignments used, quality = 0.29: QG2 THR 56 + HG3 GLU 60 OK 29 97 30 100 2.0-5.1 1765=79, 2231/1.8=73...(7) QG2 THR 56 - QG GLU 399 far 0 85 0 - 7.6-10.9 HB3 LEU 62 - HG3 GLU 360 far 0 81 0 - 7.9-11.0 HB3 LEU 62 - HG3 GLU 60 far 0 81 0 - 8.8-10.2 HG3 GLN 91 - HG3 GLU 60 far 0 93 0 - 8.9-13.7 QG2 THR 56 - QG GLU 99 far 0 85 0 - 9.1-12.3 QG2 THR 56 - HG3 GLU 360 far 0 97 0 - 9.9-12.6 Violated in 17 structures by 0.79 A. Peak 2230 from c13no.peaks (1.58, 2.35, 36.69 ppm; 3.91 A increased from 3.68 A): 1 out of 5 assignments used, quality = 0.87: HG12 ILE 100 + QG GLU 99 OK 87 90 100 97 2.0-3.7 237/243=62, ~3474=48...(7) HB3 LEU 122 - QG GLU 99 far 0 83 0 - 5.3-8.8 HG12 ILE 100 - HG3 GLU 360 far 0 100 0 - 8.1-12.5 HB3 LEU 122 - HG3 GLU 360 far 0 96 0 - 8.7-12.9 QG ARG 66 - HG3 GLU 60 far 0 97 0 - 9.5-12.7 Violated in 0 structures by 0.00 A. Peak 2231 from c13no.peaks (1.29, 2.41, 36.69 ppm; 3.88 A): 1 out of 4 assignments used, quality = 0.29: QG2 THR 56 + HG2 GLU 60 OK 29 97 30 98 3.2-5.6 1765/1.8=77, 1767/3.0=63...(6) HG3 GLN 91 - HG2 GLU 60 far 0 93 0 - 7.4-13.3 HB3 LEU 62 - HG2 GLU 360 far 0 81 0 - 8.0-9.7 HB3 LEU 62 - HG2 GLU 60 far 0 81 0 - 8.3-9.2 Violated in 14 structures by 0.45 A. Peak 2232 from c13no.peaks (1.58, 2.41, 36.69 ppm; 3.99 A): 0 out of 3 assignments used, quality = 0.00: QG ARG 66 - HG2 GLU 60 far 0 97 0 - 8.7-11.7 HG12 ILE 100 - HG2 GLU 360 far 0 100 0 - 8.8-13.5 HB3 LEU 122 - HG2 GLU 360 far 0 96 0 - 9.7-14.0 Violated in 20 structures by 4.88 A. Peak 2233 from c13no.peaks (1.29, 2.00, 29.34 ppm; 4.58 A increased from 3.86 A): 1 out of 5 assignments used, quality = 0.95: QG2 THR 56 + HB3 GLU 60 OK 95 97 98 100 2.9-4.6 1767=96, 2236/1.8=93...(8) HB3 LEU 62 - HB3 GLU 360 far 0 81 0 - 7.0-9.9 HB3 LEU 62 - HB3 GLU 60 far 0 81 0 - 8.0-9.0 QG2 THR 56 - HB3 GLU 360 far 0 97 0 - 8.9-10.6 HG3 GLN 91 - HB3 GLU 60 far 0 93 0 - 9.3-12.7 Violated in 3 structures by 0.02 A. Peak 2234 from c13no.peaks (1.57, 2.00, 29.34 ppm; 3.65 A): 0 out of 7 assignments used, quality = 0.00: QB ALA 63 - HB3 GLU 60 far 0 68 0 - 5.3-5.9 QG ARG 66 - HB2 GLU 81 far 0 85 0 - 6.1-9.1 QG ARG 66 - HB2 GLU 381 far 0 85 0 - 7.1-11.0 HG12 ILE 100 - HB3 GLU 360 far 0 100 0 - 8.4-11.1 QB ALA 63 - HB3 GLU 360 far 0 68 0 - 8.6-10.4 QB ALA 63 - HB2 GLU 381 far 0 63 0 - 9.0-13.1 QB ALA 63 - HB2 GLU 81 far 0 63 0 - 9.5-12.3 Violated in 20 structures by 1.67 A. Peak 2235 from c13no.peaks (1.57, 2.12, 29.34 ppm; 3.63 A): 1 out of 9 assignments used, quality = 0.78: QG ARG 66 + QB GLU 67 OK 78 86 100 91 2.5-3.1 4.0/951=51, 2456/2.5=33...(8) QB ALA 63 - HB3 GLN 64 far 0 31 0 - 4.3-4.8 QG ARG 66 - HB3 GLN 64 far 0 45 0 - 4.8-7.3 QB ALA 63 - QB GLU 67 far 0 64 0 - 4.9-6.9 QB ALA 63 - HB2 GLU 60 far 0 68 0 - 5.0-6.1 QG ARG 74 - QB GLU 67 far 0 93 0 - 8.2-9.6 QB ALA 63 - HB2 GLU 360 far 0 68 0 - 8.6-10.6 HG12 ILE 100 - HB2 GLU 360 far 0 100 0 - 9.7-12.1 Violated in 0 structures by 0.00 A. Peak 2236 from c13no.peaks (1.29, 2.12, 29.34 ppm; 3.88 A): 1 out of 11 assignments used, quality = 0.94: QG2 THR 56 + HB2 GLU 60 OK 94 97 98 99 2.8-4.0 1767/1.8=81, 2231/138=61...(8) HG3 GLN 91 - HB2 GLU 60 far 0 93 0 - 7.7-11.3 HB3 LEU 62 - HB2 GLU 60 far 0 81 0 - 7.8-8.7 HB3 LEU 62 - HB2 GLU 360 far 0 81 0 - 8.0-10.5 QG2 THR 56 - HB3 GLN 64 far 0 52 0 - 8.1-9.3 HG3 GLN 91 - HB3 GLN 64 far 0 48 0 - 8.8-11.0 HB3 LEU 62 - QB GLU 67 far 0 76 0 - 8.9-10.7 HB3 LEU 62 - HB3 GLN 64 far 0 39 0 - 9.1-9.7 QG2 THR 56 - HB2 GLU 360 far 0 97 0 - 9.8-11.1 HG3 GLN 91 - QB GLU 67 far 0 89 0 - 9.8-11.3 Violated in 1 structures by 0.01 A. Peak 2237 from c13no.peaks (6.87, 2.35, 36.69 ppm; 4.71 A): 2 out of 3 assignments used, quality = 0.99: HE22 GLN 64 + HG3 GLU 60 OK 97 100 98 100 3.2-4.8 1.7/2238=90, 923=81...(5) HZ PHE 92 + HG3 GLU 360 OK 66 73 100 90 2.8-4.6 168/1.8=61, 176/8138=50...(4) H PHE 50 - HG3 GLU 60 far 0 65 0 - 8.1-11.0 Violated in 0 structures by 0.00 A. Peak 2238 from c13no.peaks (7.65, 2.35, 36.69 ppm; 4.19 A): 1 out of 3 assignments used, quality = 1.00: HE21 GLN 64 + HG3 GLU 60 OK 100 100 100 100 2.2-4.1 914=93, 2242/1.8=80...(6) H LEU 122 - HG3 GLU 360 far 0 98 0 - 6.3-10.1 H LEU 122 - QG GLU 99 far 0 86 0 - 7.4-10.1 Violated in 1 structures by 0.00 A. Peak 2239 from c13no.peaks (8.58, 2.35, 36.69 ppm; 4.83 A increased from 4.06 A): 1 out of 3 assignments used, quality = 1.00: H GLU 60 + HG3 GLU 60 OK 100 100 100 100 3.7-4.6 862/3.0=92, 2245/1.8=86...(12) H GLU 60 - HG3 GLU 360 far 0 100 0 - 7.9-9.5 H GLN 105 - QG GLU 99 far 0 89 0 - 8.6-9.2 Violated in 0 structures by 0.00 A. Peak 2240 from c13no.peaks (7.82, 2.35, 36.69 ppm; 4.12 A): 0 out of 4 assignments used, quality = 0.00: H LEU 118 - HG3 GLU 360 far 0 96 0 - 5.2-6.5 H GLU 114 - HG3 GLU 360 far 0 99 0 - 6.2-10.2 H ARG 123 - QG GLU 99 far 0 75 0 - 6.5-9.7 H ARG 123 - HG3 GLU 360 far 0 89 0 - 6.8-11.3 Violated in 20 structures by 1.32 A. Peak 2241 from c13no.peaks (8.10, 2.35, 36.69 ppm; 5.50 A increased from 5.03 A): 1 out of 4 assignments used, quality = 0.37: H ALA 102 + QG GLU 99 OK 37 69 70 76 5.0-6.0 2033/3.4=76 H GLN 64 - HG3 GLU 60 far 8 65 13 - 5.3-7.1 H LEU 62 - HG3 GLU 60 far 0 87 0 - 5.9-7.5 H LEU 62 - HG3 GLU 360 far 0 87 0 - 9.4-11.2 Violated in 7 structures by 0.09 A. Peak 2242 from c13no.peaks (7.65, 2.41, 36.69 ppm; 4.05 A): 1 out of 2 assignments used, quality = 0.97: HE21 GLN 64 + HG2 GLU 60 OK 97 100 100 97 1.9-4.0 914/1.8=81, ~923=46...(7) H LEU 122 - HG2 GLU 360 far 0 98 0 - 7.3-11.0 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 3 assignments used, quality = 0.00: H LEU 118 - HG2 GLU 360 far 0 96 0 - 5.0-7.6 H GLU 114 - HG2 GLU 360 far 0 99 0 - 7.1-8.8 H ARG 123 - HG2 GLU 360 far 0 89 0 - 7.8-12.0 Violated in 20 structures by 2.05 A. Peak 2244 from c13no.peaks (8.10, 2.41, 36.69 ppm; 5.50 A increased from 5.17 A): 2 out of 3 assignments used, quality = 0.58: H GLN 64 + HG2 GLU 60 OK 36 65 83 66 4.6-6.0 6.7/2242=45...(4) H LEU 62 + HG2 GLU 60 OK 34 87 48 83 5.2-6.6 171/2245=61, 177/890=35...(4) H LEU 62 - HG2 GLU 360 far 0 87 0 - 8.9-10.6 Violated in 1 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 2 assignments used, quality = 0.97: H GLU 60 + HG2 GLU 60 OK 97 97 100 100 3.8-4.4 2250/138=86, 862/3.0=84...(14) H GLU 60 - HG2 GLU 360 far 0 97 0 - 7.6-9.6 Violated in 0 structures by 0.00 A. Peak 2246 from c13no.peaks (8.58, 4.22, 59.32 ppm; 3.58 A): 1 out of 3 assignments used, quality = 1.00: H GLU 60 + HA GLU 60 OK 100 100 100 100 2.7-2.7 3.0=100 H CYS 69 - HA GLU 67 far 0 89 0 - 4.1-4.8 H GLU 60 - HA GLU 360 far 0 100 0 - 5.9-7.0 Violated in 0 structures by 0.00 A. Peak 2247 from c13no.peaks (8.13, 4.22, 59.32 ppm; 4.98 A increased from 4.20 A): 2 out of 5 assignments used, quality = 0.98: H LEU 62 + HA GLU 60 OK 98 99 100 99 4.5-5.0 177/3.6=87, 176/389=73...(6) H GLN 64 + HA GLU 60 OK 22 100 23 96 4.9-5.7 911/2225=80, 180/389=72...(4) H LEU 62 - HA GLU 360 far 0 99 0 - 6.8-7.9 H GLN 64 - HA GLU 67 far 0 91 0 - 7.6-8.5 H LEU 93 - HA GLU 360 far 0 99 0 - 8.3-8.7 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 4 assignments used, quality = 0.85: H ALA 61 + HA GLU 60 OK 85 85 100 100 3.4-3.5 3.6=100 H ALA 117 - HA GLU 360 far 0 97 0 - 5.4-6.6 H ALA 61 - HA GLU 360 far 0 85 0 - 7.6-8.4 H GLY 94 - HA GLU 360 far 0 100 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 2249 from c13no.peaks (7.81, 2.12, 29.34 ppm; 3.79 A): 1 out of 11 assignments used, quality = 0.70: H ALA 61 + HB2 GLU 60 OK 70 71 100 99 2.8-3.1 891=71, 2252/1.8=62...(9) H GLU 114 - QB GLU 367 far 0 87 0 - 4.8-9.1 H GLU 114 - HB3 GLN 364 far 0 47 0 - 5.4-6.8 H LEU 118 - HB2 GLU 360 far 0 85 0 - 7.1-8.5 H LEU 118 - HB3 GLN 364 far 0 42 0 - 7.1-10.4 H ALA 61 - HB3 GLN 64 far 0 33 0 - 7.2-7.8 H ALA 61 - HB2 GLU 360 far 0 71 0 - 8.8-10.8 H ARG 123 - HB2 GLU 360 far 0 97 0 - 8.8-12.0 H GLU 114 - HB2 GLU 360 far 0 92 0 - 8.9-11.1 H LEU 118 - QB GLU 367 far 0 80 0 - 9.1-14.0 H ALA 61 - QB GLU 67 far 0 66 0 - 9.6-11.2 Violated in 0 structures by 0.00 A. Peak 2250 from c13no.peaks (8.60, 2.12, 29.34 ppm; 3.21 A): 1 out of 5 assignments used, quality = 0.83: H GLU 60 + HB2 GLU 60 OK 83 89 95 99 2.2-3.3 862/1.8=64, 4.0=50...(13) H CYS 69 - QB GLU 67 far 0 96 0 - 4.8-5.5 H CYS 69 - HB3 GLN 64 far 0 54 0 - 6.0-8.1 H GLU 60 - HB2 GLU 360 far 0 89 0 - 6.9-8.5 H GLU 60 - HB3 GLN 64 far 0 44 0 - 9.1-9.9 Violated in 2 structures by 0.01 A. Peak 2251 from c13no.peaks (8.59, 2.00, 29.34 ppm; 3.43 A): 1 out of 2 assignments used, quality = 0.97: H GLU 60 + HB3 GLU 60 OK 97 97 100 100 2.1-2.8 862=94, 2250/1.8=76...(14) H GLU 60 - HB3 GLU 360 far 0 97 0 - 6.7-7.4 Violated in 0 structures by 0.00 A. Peak 2252 from c13no.peaks (7.81, 2.00, 29.34 ppm; 4.25 A increased from 3.58 A): 1 out of 5 assignments used, quality = 0.71: H ALA 61 + HB3 GLU 60 OK 71 71 100 100 3.4-4.2 4.4=92, 2249/1.8=87...(7) H LEU 118 - HB3 GLU 360 far 0 85 0 - 6.9-8.6 H GLU 114 - HB3 GLU 360 far 0 92 0 - 8.0-11.2 H ALA 61 - HB3 GLU 360 far 0 71 0 - 8.2-9.7 H ARG 123 - HB3 GLU 360 far 0 97 0 - 8.4-11.2 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 4 assignments used, quality = 0.00: H TYR 52 - HB2 GLU 60 far 0 73 0 - 4.8-6.4 H GLN 71 - QB GLU 67 far 0 91 0 - 5.0-6.0 H ARG 74 - QB GLU 67 far 0 53 0 - 8.4-9.2 H GLN 71 - HB3 GLN 64 far 0 50 0 - 8.7-10.3 Violated in 20 structures by 0.75 A. Peak 2255 from c13no.peaks (8.13, 4.32, 55.69 ppm; 3.75 A): 2 out of 4 assignments used, quality = 1.00: H LEU 62 + HA ALA 61 OK 99 99 100 100 3.5-3.6 3.6=100 H GLN 64 + HA ALA 61 OK 91 100 100 91 3.0-3.3 2351/2349=45...(6) H LEU 93 - HA ARG 108 far 0 73 0 - 8.5-9.6 H LEU 93 - HA ALA 61 far 0 99 0 - 8.9-10.4 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 5 assignments used, quality = 0.97: H GLU 60 + HA ALA 61 OK 97 97 100 100 5.4-5.5 172/3.0=96, 1671/2.1=90...(4) H GLN 105 - HA GLN 107 far 0 91 0 - 6.9-7.2 H GLN 105 - HA ARG 108 far 0 69 0 - 7.4-8.4 H CYS 69 - HA ALA 61 far 0 100 0 - 8.2-9.1 H GLU 60 - HA ALA 361 far 0 97 0 - 9.1-10.6 Violated in 0 structures by 0.00 A. Peak 2258 from c13no.peaks (7.30, 4.32, 55.69 ppm; 4.28 A increased from 4.03 A): 1 out of 1 assignment used, quality = 0.96: QE PHE 50 + HA ALA 61 OK 96 96 100 100 3.1-4.3 71=96, 266/2.1=88...(8) Violated in 1 structures by 0.00 A. Peak 2259 from c13no.peaks (7.40, 4.32, 55.69 ppm; 3.79 A): 0 out of 2 assignments used, quality = 0.00: QE PHE 47 - HA ALA 61 far 0 57 0 - 6.8-7.7 H GLU 67 - HA ALA 61 far 0 97 0 - 7.1-7.9 Violated in 20 structures by 2.82 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 97 100 100 97 1.4-2.7 2269=48, 8300/8196=33...(29) Violated in 0 structures by 0.00 A. Peak 2261 from c13no.peaks (0.77, 0.29, 24.07 ppm; 4.21 A increased from 3.55 A): 1 out of 4 assignments used, quality = 0.86: QD1 LEU 65 + QD2 LEU 62 OK 86 90 95 100 3.6-4.3 2361=87, 2.1/2375=64...(15) QD1 LEU 65 - QD2 LEU 362 far 0 90 0 - 5.7-6.2 QD2 LEU 93 - QD2 LEU 62 far 0 63 0 - 6.7-8.5 QD2 LEU 93 - QD2 LEU 362 far 0 63 0 - 7.6-8.9 Violated in 4 structures by 0.01 A. Peak 2262 from c13no.peaks (0.91, 0.29, 24.07 ppm; 3.19 A): 1 out of 10 assignments used, quality = 1.00: QG1 VAL 88 + QD2 LEU 62 OK 100 100 100 100 1.7-2.8 8196=99, 2270/2.1=48...(19) QG1 VAL 88 - QD2 LEU 362 far 0 100 0 - 3.3-4.4 QD2 LEU 86 - QD2 LEU 62 far 0 85 0 - 7.6-9.3 QD2 LEU 86 - QD2 LEU 362 far 0 85 0 - 8.3-10.0 QD1 LEU 93 - QD2 LEU 62 far 0 68 0 - 8.5-9.7 QD1 LEU 93 - QD2 LEU 362 far 0 68 0 - 9.4-10.5 QD2 LEU 118 - QD2 LEU 362 far 0 99 0 - 9.5-10.6 QD1 LEU 118 - QD2 LEU 62 far 0 76 0 - 9.7-10.7 QD1 LEU 118 - QD2 LEU 362 far 0 76 0 - 9.7-10.8 QD2 LEU 118 - QD2 LEU 62 far 0 99 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 2263 from c13no.peaks (1.39, 0.29, 24.07 ppm; 3.03 A): 2 out of 5 assignments used, quality = 1.00: HG LEU 62 + QD2 LEU 62 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 62 + QD2 LEU 362 OK 52 100 60 87 2.3-3.3 2.1/2260=33, 2278=31...(14) QB ALA 115 - QD2 LEU 62 far 0 97 0 - 5.7-7.1 QB ALA 115 - QD2 LEU 362 far 0 97 0 - 6.2-7.2 HB3 LEU 93 - QD2 LEU 62 far 0 71 0 - 9.6-10.9 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 2.0-3.2 3.1=100 HB3 LEU 62 - QD2 LEU 362 far 0 78 0 - 3.8-4.6 HG3 GLN 91 - QD2 LEU 62 far 0 95 0 - 6.4-8.9 QG2 THR 56 - QD2 LEU 62 far 0 98 0 - 7.6-9.7 HG3 GLN 91 - QD2 LEU 362 far 0 95 0 - 8.2-11.1 QG2 THR 56 - QD2 LEU 362 far 0 98 0 - 8.9-10.6 Violated in 0 structures by 0.00 A. Peak 2265 from c13no.peaks (1.90, 0.29, 24.07 ppm; 3.47 A): 1 out of 12 assignments used, quality = 0.28: HB3 PRO 112 + QD2 LEU 62 OK 28 95 30 99 2.7-4.4 2274/2.1=63...(20) HB3 PRO 112 - QD2 LEU 362 far 0 95 0 - 3.9-4.8 HB3 GLU 113 - QD2 LEU 362 far 0 76 0 - 4.7-7.1 QB ALA 61 - QD2 LEU 62 far 0 100 0 - 4.8-5.5 HB3 GLU 113 - QD2 LEU 62 far 0 76 0 - 6.2-8.6 QB ALA 61 - QD2 LEU 362 far 0 100 0 - 6.4-7.2 HB3 PRO 109 - QD2 LEU 62 far 0 98 0 - 8.7-10.6 HB2 LYS 80 - QD2 LEU 62 far 0 78 0 - 9.0-11.3 HB3 PRO 109 - QD2 LEU 362 far 0 98 0 - 9.0-10.4 HG LEU 96 - QD2 LEU 62 far 0 81 0 - 9.1-12.0 HB2 LYS 80 - QD2 LEU 362 far 0 78 0 - 9.2-13.2 HG LEU 96 - QD2 LEU 362 far 0 81 0 - 9.4-12.0 Violated in 17 structures by 0.61 A. Peak 2266 from c13no.peaks (2.10, 0.29, 24.07 ppm; 3.80 A increased from 3.58 A): 4 out of 17 assignments used, quality = 1.00: HB2 PRO 112 + QD2 LEU 362 OK 97 100 98 100 2.9-3.9 8264=79, 1.8/8266=65...(11) HB2 PRO 112 + QD2 LEU 62 OK 55 100 55 100 2.4-4.4 1.8/2265=82, 3792/2.1=64...(20) QB GLN 59 + QD2 LEU 62 OK 48 97 50 98 3.0-4.5 8303/2.1=29, ~2198=26...(21) QB GLN 59 + QD2 LEU 362 OK 44 97 50 90 3.0-5.1 2.5/8211=58, 2275/2.1=16...(19) QB GLU 85 - QD2 LEU 62 far 0 76 0 - 5.7-7.7 HB2 GLU 60 - QD2 LEU 62 far 0 68 0 - 6.1-8.1 QB GLU 67 - QD2 LEU 62 far 0 78 0 - 6.3-7.9 QB GLU 85 - QD2 LEU 362 far 0 76 0 - 6.4-8.3 HB2 GLU 60 - QD2 LEU 362 far 0 68 0 - 7.3-9.3 QB GLU 67 - QD2 LEU 362 far 0 78 0 - 7.8-10.2 QB GLU 114 - QD2 LEU 362 far 0 93 0 - 8.3-9.3 HB3 PRO 58 - QD2 LEU 62 far 0 71 0 - 8.4-9.9 QB GLU 114 - QD2 LEU 62 far 0 93 0 - 8.5-9.7 HB3 PRO 58 - QD2 LEU 362 far 0 71 0 - 8.8-11.1 HG2 PRO 109 - QD2 LEU 62 far 0 99 0 - 9.0-10.8 HG2 PRO 109 - QD2 LEU 362 far 0 99 0 - 9.7-10.9 QB PRO 75 - QD2 LEU 62 far 0 97 0 - 10.0-11.7 Violated in 0 structures by 0.00 A. Peak 2267 from c13no.peaks (2.49, 0.29, 24.07 ppm; 4.69 A): 0 out of 10 assignments used, quality = 0.00: HG2 GLU 113 - QD2 LEU 362 far 9 60 15 - 4.5-6.0 HG2 GLN 59 - QD2 LEU 362 far 7 99 8 - 4.2-7.1 HG2 GLN 59 - QD2 LEU 62 far 2 99 3 - 3.9-7.1 HG3 GLN 64 - QD2 LEU 62 far 0 96 0 - 4.9-6.9 HG2 GLU 113 - QD2 LEU 62 far 0 60 0 - 5.7-7.5 HG3 GLN 64 - QD2 LEU 362 far 0 96 0 - 6.4-8.4 HB3 CYS 69 - QD2 LEU 62 far 0 93 0 - 7.4-9.0 QB GLU 90 - QD2 LEU 62 far 0 76 0 - 7.8-9.0 QB GLU 90 - QD2 LEU 362 far 0 76 0 - 9.5-10.3 HB3 CYS 69 - QD2 LEU 362 far 0 93 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 2268 from c13no.peaks (3.08, 0.29, 24.07 ppm; 3.90 A): 0 out of 6 assignments used, quality = 0.00: HB3 PHE 92 - QD2 LEU 62 poor 16 65 25 - 3.5-6.4 HD2 ARG 66 - QD2 LEU 62 far 2 97 3 - 4.0-5.6 HD2 ARG 66 - QD2 LEU 362 far 0 97 0 - 4.6-7.6 HB2 PHE 92 - QD2 LEU 62 far 0 73 0 - 4.9-6.2 HB3 PHE 92 - QD2 LEU 362 far 0 65 0 - 5.4-7.3 HB2 PHE 92 - QD2 LEU 362 far 0 73 0 - 5.7-7.3 Violated in 15 structures by 0.23 A. Peak 2269 from c13no.peaks (0.29, 0.48, 25.37 ppm; 2.82 A): 2 out of 3 assignments used, quality = 1.00: QD2 LEU 62 + QD1 LEU 62 OK 100 100 100 100 1.9-2.1 2.1=100 QD2 LEU 62 + QD1 LEU 362 OK 94 100 100 95 1.4-2.7 2260=49, 2278/2.1=20...(28) QD1 LEU 73 - QD1 LEU 362 far 0 98 0 - 9.8-12.3 Violated in 0 structures by 0.00 A. Peak 2270 from c13no.peaks (0.90, 0.48, 25.37 ppm; 3.83 A): 1 out of 11 assignments used, quality = 1.00: QG1 VAL 88 + QD1 LEU 62 OK 100 100 100 100 2.9-3.7 8196/2.1=88, 8197/3.1=51...(14) QG1 VAL 88 - QD1 LEU 362 far 12 100 13 - 3.7-4.7 QD2 LEU 86 - QD1 LEU 62 far 0 93 0 - 8.2-9.6 QD1 LEU 118 - QD1 LEU 62 far 0 63 0 - 8.2-9.1 QD2 LEU 118 - QD1 LEU 62 far 0 97 0 - 8.6-9.1 QD1 ILE 100 - QD1 LEU 62 far 0 73 0 - 8.7-10.3 HB3 LEU 96 - QD1 LEU 62 far 0 90 0 - 8.9-10.9 QG2 ILE 100 - QD1 LEU 62 far 0 100 0 - 9.6-11.8 QD1 ILE 100 - QD1 LEU 362 far 0 73 0 - 9.6-11.4 QD2 LEU 86 - QD1 LEU 362 far 0 93 0 - 9.7-11.0 HB3 LEU 96 - QD1 LEU 362 far 0 90 0 - 9.9-12.1 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 2.3-2.7 3.1=100 HB3 LEU 62 - QD1 LEU 362 far 0 78 0 - 3.6-4.6 HG3 GLN 91 - QD1 LEU 62 far 0 95 0 - 6.2-9.5 QG2 THR 56 - QD1 LEU 362 far 0 98 0 - 6.9-9.0 HG3 GLN 91 - QD1 LEU 362 far 0 95 0 - 7.1-10.7 QG2 THR 56 - QD1 LEU 62 far 0 98 0 - 8.0-8.7 Violated in 0 structures by 0.00 A. Peak 2272 from c13no.peaks (1.39, 0.48, 25.37 ppm; 3.35 A): 2 out of 5 assignments used, quality = 1.00: HG LEU 62 + QD1 LEU 62 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 62 + QD1 LEU 362 OK 38 100 40 95 1.5-3.6 2.1/2260=38, 2278/2.1=30...(19) QB ALA 115 - QD1 LEU 62 far 0 97 0 - 4.5-5.5 QB ALA 115 - QD1 LEU 362 far 0 97 0 - 6.5-7.8 HB3 LEU 93 - QD1 LEU 62 far 0 71 0 - 8.8-9.2 Violated in 0 structures by 0.00 A. Peak 2273 from c13no.peaks (1.76, 0.48, 25.37 ppm; 3.52 A): 2 out of 6 assignments used, quality = 0.98: HB2 LEU 62 + QD1 LEU 62 OK 96 96 100 100 1.9-2.3 3.1=100 HB2 LEU 62 + QD1 LEU 362 OK 49 96 55 93 2.2-3.9 151=37, 3.1/2260=31...(16) QB LEU 84 - QD1 LEU 362 far 0 98 0 - 7.2-9.8 QB LEU 84 - QD1 LEU 62 far 0 98 0 - 7.9-9.0 HG3 PRO 109 - QD1 LEU 62 far 0 90 0 - 8.2-9.1 QB ARG 48 - QD1 LEU 62 far 0 87 0 - 9.2-10.8 Violated in 0 structures by 0.00 A. Peak 2274 from c13no.peaks (1.90, 0.48, 25.37 ppm; 3.65 A): 1 out of 9 assignments used, quality = 0.94: HB3 PRO 112 + QD1 LEU 62 OK 94 95 100 100 2.1-3.6 2265/2.1=73, 3791=60...(18) QB ALA 61 - QD1 LEU 62 far 0 100 0 - 5.0-5.7 HB3 PRO 112 - QD1 LEU 362 far 0 95 0 - 5.0-5.5 QB ALA 61 - QD1 LEU 362 far 0 100 0 - 5.1-6.1 HB3 GLU 113 - QD1 LEU 62 far 0 76 0 - 5.4-6.6 HG LEU 96 - QD1 LEU 62 far 0 81 0 - 6.9-10.0 HB3 GLU 113 - QD1 LEU 362 far 0 76 0 - 7.2-8.7 HB3 PRO 109 - QD1 LEU 62 far 0 98 0 - 8.1-8.6 HG LEU 96 - QD1 LEU 362 far 0 81 0 - 8.2-11.5 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 16 assignments used, quality = 1.00: HB2 PRO 112 + QD1 LEU 62 OK 100 100 100 100 1.8-2.5 1.8/2274=73, 3792=63...(20) QB GLN 59 + QD1 LEU 62 OK 94 97 100 97 1.4-2.2 2.5/2196=39, 2.5/2276=29...(23) QB GLN 59 + QD1 LEU 362 OK 53 97 65 83 1.4-3.8 ~8211=32, 2.5/2196=15...(19) HB2 PRO 112 - QD1 LEU 362 far 0 100 0 - 4.5-4.8 HB2 GLU 60 - QD1 LEU 362 far 0 68 0 - 4.9-7.3 HB2 GLU 60 - QD1 LEU 62 far 0 68 0 - 6.4-7.2 QB GLU 67 - QD1 LEU 362 far 0 78 0 - 6.6-9.7 QB GLU 85 - QD1 LEU 62 far 0 76 0 - 6.9-8.3 HB3 PRO 58 - QD1 LEU 62 far 0 71 0 - 7.0-8.2 HB3 PRO 58 - QD1 LEU 362 far 0 71 0 - 7.1-9.8 QB GLU 114 - QD1 LEU 62 far 0 93 0 - 7.3-8.2 QB GLU 85 - QD1 LEU 362 far 0 76 0 - 7.7-9.5 HG2 PRO 109 - QD1 LEU 62 far 0 99 0 - 8.2-9.2 QB GLU 67 - QD1 LEU 62 far 0 78 0 - 8.3-10.1 HB2 LEU 118 - QD1 LEU 62 far 0 81 0 - 9.1-10.5 QB GLU 114 - QD1 LEU 362 far 0 93 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 2276 from c13no.peaks (2.48, 0.48, 25.37 ppm; 4.64 A increased from 4.37 A): 2 out of 10 assignments used, quality = 0.89: HG2 GLN 59 + QD1 LEU 62 OK 82 87 100 95 1.9-4.6 3.8/2196=47, 2208=35...(11) HG2 GLN 59 + QD1 LEU 362 OK 40 87 50 92 3.1-6.3 ~8211=63, 1.8/2207=19...(11) HG2 GLU 113 - QD1 LEU 62 far 0 85 0 - 5.3-5.9 HG3 GLN 64 - QD1 LEU 362 far 0 100 0 - 5.4-6.2 HG3 GLN 64 - QD1 LEU 62 far 0 100 0 - 6.8-7.7 HG2 GLU 113 - QD1 LEU 362 far 0 85 0 - 7.1-8.1 QB GLU 90 - QD1 LEU 62 far 0 95 0 - 7.9-9.0 HB3 CYS 69 - QD1 LEU 362 far 0 73 0 - 9.4-11.0 HB3 CYS 69 - QD1 LEU 62 far 0 73 0 - 9.4-10.3 QB GLU 90 - QD1 LEU 362 far 0 95 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 2277 from c13no.peaks (3.08, 0.48, 25.37 ppm; 5.09 A): 1 out of 4 assignments used, quality = 0.84: HB2 PHE 92 + QD1 LEU 62 OK 84 85 100 99 3.4-5.0 ~3237=48, 4.4/8307=45...(13) HD2 ARG 66 - QD1 LEU 362 poor 20 99 20 - 4.7-8.2 HB2 PHE 92 - QD1 LEU 362 far 0 85 0 - 5.4-7.4 HD2 ARG 66 - QD1 LEU 62 far 0 99 0 - 6.3-8.1 Violated in 0 structures by 0.00 A. Peak 2278 from c13no.peaks (0.29, 1.39, 26.98 ppm; 3.52 A): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 62 + HG LEU 62 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 62 + HG LEU 362 OK 93 100 100 93 2.3-3.3 2260/2.1=41, 2263=34...(14) 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 99 100 100 99 1.5-3.6 2260/2.1=48, 2.1/2278=42...(18) Violated in 0 structures by 0.00 A. Peak 2280 from c13no.peaks (0.76, 1.39, 26.98 ppm; 4.76 A): 1 out of 6 assignments used, quality = 0.96: QD1 LEU 65 + HG LEU 62 OK 96 97 100 100 4.0-4.8 2261/2.1=85, 2368/3.7=68...(10) QD2 LEU 89 - HG LEU 62 far 0 65 0 - 5.8-8.7 QD1 LEU 65 - HG LEU 362 far 0 97 0 - 6.9-8.4 QD2 LEU 89 - HG LEU 362 far 0 65 0 - 7.8-10.8 QD1 LEU 87 - HG LEU 62 far 0 71 0 - 8.4-10.7 QD1 LEU 84 - HG LEU 62 far 0 71 0 - 9.1-11.1 Violated in 2 structures by 0.01 A. Peak 2281 from c13no.peaks (1.76, 1.39, 26.98 ppm; 3.74 A): 1 out of 6 assignments used, quality = 0.99: HB2 LEU 62 + HG LEU 62 OK 99 99 100 100 2.5-3.0 3.0=100 HB2 LEU 62 - HG LEU 362 far 0 99 0 - 4.0-6.8 QB LEU 84 - HG LEU 62 far 0 100 0 - 7.4-9.8 HG LEU 89 - HG LEU 62 far 0 60 0 - 7.7-10.8 QB LEU 84 - HG LEU 362 far 0 100 0 - 8.8-11.9 HG3 PRO 109 - HG LEU 62 far 0 96 0 - 9.5-12.6 Violated in 0 structures by 0.00 A. Peak 2282 from c13no.peaks (1.89, 1.39, 26.98 ppm; 5.05 A increased from 4.48 A): 1 out of 8 assignments used, quality = 0.74: HB3 PRO 112 + HG LEU 62 OK 74 78 95 100 2.4-5.1 2265/2.1=95, 2274/2.1=93...(21) QB ARG 66 - HG LEU 62 far 2 71 3 - 5.0-7.5 QB ALA 61 - HG LEU 62 far 0 99 0 - 5.2-6.3 HB3 PRO 112 - HG LEU 362 far 0 78 0 - 5.3-7.4 QB ARG 66 - HG LEU 362 far 0 71 0 - 5.8-9.6 QB ALA 61 - HG LEU 362 far 0 99 0 - 7.6-9.3 HB3 PRO 109 - HG LEU 62 far 0 100 0 - 9.3-12.3 HG LEU 96 - HG LEU 62 far 0 96 0 - 9.6-13.7 Violated in 2 structures by 0.01 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 0 100 0 - 4.8-7.2 HB3 LEU 89 - HG LEU 62 far 0 87 0 - 5.5-9.3 HB3 LEU 89 - HG LEU 362 far 0 87 0 - 8.7-12.2 Violated in 0 structures by 0.00 A. Peak 2284 from c13no.peaks (0.29, 1.31, 42.19 ppm; 3.87 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 62 + HB3 LEU 62 OK 100 100 100 100 2.0-3.2 3.1=100 QD2 LEU 62 - HB3 LEU 362 far 17 100 18 - 3.8-4.6 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 5 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 - 6.1-7.4 HG LEU 89 - HB3 LEU 62 far 0 85 0 - 7.3-8.5 QB LEU 84 - HB3 LEU 62 far 0 100 0 - 7.9-9.8 HG3 PRO 109 - HB3 LEU 62 far 0 100 0 - 8.8-10.1 Violated in 0 structures by 0.00 A. Peak 2286 from c13no.peaks (1.31, 1.75, 42.19 ppm; 3.11 A): 1 out of 3 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 - 6.1-7.4 HB3 LEU 89 - HB2 LEU 62 far 0 87 0 - 7.0-9.2 Violated in 0 structures by 0.00 A. Peak 2287 from c13no.peaks (1.31, 3.78, 58.45 ppm; 3.63 A): 1 out of 3 assignments used, quality = 1.00: HB3 LEU 62 + HA LEU 62 OK 100 100 100 100 2.2-2.3 3.0=100 HB3 LEU 89 - HA LEU 62 far 0 87 0 - 6.5-7.5 HB3 LEU 62 - HA LEU 362 far 0 100 0 - 8.4-9.0 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 4 assignments used, quality = 1.00: QG1 VAL 88 + HG LEU 62 OK 100 100 100 100 1.8-3.9 8196/2.1=98, 2270/2.1=89...(12) QG1 VAL 88 - HG LEU 362 far 0 100 0 - 4.9-6.3 QD2 LEU 86 - HG LEU 62 far 0 85 0 - 8.5-11.7 QD1 LEU 93 - HG LEU 62 far 0 68 0 - 9.2-11.2 Violated in 0 structures by 0.00 A. Peak 2289 from c13no.peaks (3.97, 0.29, 24.07 ppm; 3.55 A): 0 out of 10 assignments used, quality = 0.00: HA GLN 59 - QD2 LEU 62 far 0 96 0 - 3.9-5.5 HA PRO 112 - QD2 LEU 62 far 0 96 0 - 4.5-6.2 HA PHE 92 - QD2 LEU 62 far 0 71 0 - 4.7-5.8 HA PRO 112 - QD2 LEU 362 far 0 96 0 - 5.2-6.2 HA GLN 59 - QD2 LEU 362 far 0 96 0 - 5.2-6.7 HB3 SER 111 - QD2 LEU 362 far 0 68 0 - 6.3-9.2 HB3 SER 111 - QD2 LEU 62 far 0 68 0 - 6.3-9.5 HA PHE 92 - QD2 LEU 362 far 0 71 0 - 6.5-7.2 HA GLN 91 - QD2 LEU 62 far 0 100 0 - 8.1-9.1 HA GLN 82 - QD2 LEU 62 far 0 92 0 - 9.5-11.7 Violated in 20 structures by 0.39 A. Peak 2290 from c13no.peaks (3.97, 0.48, 25.37 ppm; 3.56 A): 3 out of 10 assignments used, quality = 0.94: HA GLN 59 + QD1 LEU 62 OK 87 96 93 98 2.8-3.7 2196=48, 2198/3.1=46...(20) HA PRO 112 + QD1 LEU 62 OK 40 96 43 99 3.4-4.3 2.3/2274=63, 2.3/3792=46...(19) HA GLN 59 + QD1 LEU 362 OK 23 96 30 79 3.3-5.5 2198/151=18, 2196=18...(18) HA PHE 92 - QD1 LEU 62 far 0 71 0 - 4.2-4.8 HA PHE 92 - QD1 LEU 362 far 0 71 0 - 5.4-6.7 HA PRO 112 - QD1 LEU 362 far 0 96 0 - 6.3-6.9 HB3 SER 111 - QD1 LEU 62 far 0 68 0 - 6.6-8.3 HA GLN 91 - QD1 LEU 62 far 0 100 0 - 8.1-8.8 HB3 SER 111 - QD1 LEU 362 far 0 68 0 - 8.5-10.5 HA GLN 91 - QD1 LEU 362 far 0 100 0 - 9.4-10.4 Violated in 0 structures by 0.00 A. Peak 2291 from c13no.peaks (3.97, 1.39, 26.98 ppm; 5.50 A increased from 4.48 A): 4 out of 9 assignments used, quality = 0.98: HA GLN 59 + HG LEU 62 OK 91 96 95 100 3.9-5.6 2198/3.0=90, 2196/2.1=68...(17) HA PRO 112 + HG LEU 62 OK 57 96 60 100 3.9-6.9 3745/2.1=91, 2.3/2282=85...(15) HA PHE 92 + HG LEU 62 OK 39 71 55 99 4.6-5.9 3228/2.1=56, ~2277=54...(8) HA GLN 59 + HG LEU 362 OK 26 96 30 90 4.5-8.8 2196/2279=26...(14) HA PRO 112 - HG LEU 362 far 0 96 0 - 6.3-9.0 HA PHE 92 - HG LEU 362 far 0 71 0 - 7.1-9.9 HB3 SER 111 - HG LEU 62 far 0 68 0 - 7.9-11.4 HB3 SER 111 - HG LEU 362 far 0 68 0 - 8.5-12.7 HA GLN 91 - HG LEU 62 far 0 100 0 - 8.7-10.2 Violated in 0 structures by 0.00 A. Peak 2292 from c13no.peaks (7.74, 3.78, 58.45 ppm; 4.47 A): 1 out of 4 assignments used, quality = 0.92: H ALA 63 + HA LEU 62 OK 92 92 100 100 3.5-3.5 3.6=100 H GLU 90 - HA LEU 62 far 0 100 0 - 6.7-7.4 H ALA 63 - HA LEU 362 far 0 92 0 - 8.0-8.6 H ALA 117 - HA LEU 362 far 0 89 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 2293 from c13no.peaks (8.65, 3.78, 58.45 ppm; 4.22 A): 1 out of 3 assignments used, quality = 0.84: H LEU 65 + HA LEU 62 OK 84 85 100 99 3.3-3.8 203=78, 2400/2368=54...(8) H ARG 66 - HA LEU 62 far 9 63 15 - 3.8-4.8 HE ARG 44 - HA LEU 45 far 0 71 0 - 4.6-7.4 Violated in 0 structures by 0.00 A. Peak 2294 from c13no.peaks (8.14, 3.78, 58.45 ppm; 3.51 A): 2 out of 5 assignments used, quality = 0.92: H LEU 62 + HA LEU 62 OK 85 85 100 100 2.6-2.7 2.9=100 H LEU 45 + HA LEU 45 OK 45 45 100 100 2.8-2.8 3.0=100 H GLN 64 - HA LEU 62 far 0 97 0 - 4.6-5.1 H LEU 93 - HA LEU 62 far 0 100 0 - 6.0-7.1 H LEU 62 - HA LEU 362 far 0 85 0 - 9.2-10.2 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): 1 out of 6 assignments used, quality = 0.66: H GLN 59 + HB2 LEU 62 OK 66 68 98 100 4.9-5.5 2.9/2198=93, 838=56...(14) H GLN 59 - HB2 LEU 362 poor 15 68 30 74 5.1-8.3 2305/3.1=18, 2305/151=16...(11) H LEU 89 - HB2 LEU 62 far 0 99 0 - 6.4-7.9 H ALA 116 - HB2 LEU 62 far 0 97 0 - 7.1-8.1 H ALA 116 - HB2 LEU 362 far 0 97 0 - 8.2-9.9 H LEU 68 - HB2 LEU 62 far 0 100 0 - 9.7-10.2 Violated in 2 structures by 0.00 A. Peak 2296 from c13no.peaks (7.75, 1.31, 42.19 ppm; 4.54 A increased from 4.27 A): 1 out of 5 assignments used, quality = 0.81: H ALA 63 + HB3 LEU 62 OK 81 81 100 100 4.0-4.3 4.6=95, 1878/1.8=81...(8) H ALA 63 - HB3 LEU 362 far 0 81 0 - 6.0-6.7 H GLU 90 - HB3 LEU 62 far 0 100 0 - 6.5-7.5 H GLY 94 - HB3 LEU 62 far 0 68 0 - 6.6-8.3 H ALA 117 - HB3 LEU 62 far 0 97 0 - 9.1-10.2 Violated in 0 structures by 0.00 A. Peak 2297 from c13no.peaks (8.52, 1.31, 42.19 ppm; 4.50 A): 0 out of 6 assignments used, quality = 0.00: H LEU 89 - HB3 LEU 62 far 0 99 0 - 4.9-6.3 H GLN 59 - HB3 LEU 62 far 0 68 0 - 6.1-7.2 H GLN 59 - HB3 LEU 362 far 0 68 0 - 6.4-9.8 H ALA 116 - HB3 LEU 62 far 0 97 0 - 6.7-7.6 H LEU 68 - HB3 LEU 62 far 0 100 0 - 9.1-10.2 H ALA 116 - HB3 LEU 362 far 0 97 0 - 9.7-10.9 Violated in 20 structures by 0.49 A. Peak 2298 from c13no.peaks (6.93, 1.39, 26.98 ppm; 5.24 A): 2 out of 5 assignments used, quality = 0.98: QD PHE 92 + HG LEU 62 OK 97 97 100 100 1.9-3.9 150/2288=68, 1852/3.7=66...(19) QD PHE 92 + HG LEU 362 OK 38 97 40 99 3.9-6.8 ~8216=73, ~166=39...(10) HE22 GLN 59 - HG LEU 362 far 0 93 0 - 5.8-11.6 HE22 GLN 59 - HG LEU 62 far 0 93 0 - 7.9-9.0 H LEU 96 - HG LEU 62 far 0 99 0 - 9.6-11.8 Violated in 0 structures by 0.00 A. Peak 2299 from c13no.peaks (7.75, 1.39, 26.98 ppm; 4.90 A): 1 out of 6 assignments used, quality = 0.81: H ALA 63 + HG LEU 62 OK 81 81 100 100 2.1-4.7 1878/3.0=74, 2296/3.0=73...(11) H ALA 63 - HG LEU 362 far 0 81 0 - 5.0-6.3 H GLU 90 - HG LEU 62 far 0 100 0 - 7.2-10.2 H GLY 94 - HG LEU 62 far 0 68 0 - 8.5-10.2 H ALA 117 - HG LEU 362 far 0 97 0 - 8.6-12.2 H ALA 117 - HG LEU 62 far 0 97 0 - 9.2-11.1 Violated in 0 structures by 0.00 A. Peak 2300 from c13no.peaks (8.14, 1.39, 26.98 ppm; 4.72 A increased from 3.77 A): 1 out of 6 assignments used, quality = 0.85: H LEU 62 + HG LEU 62 OK 85 85 100 100 3.1-4.7 1877/3.0=78, 883/3.0=77...(15) H GLN 64 - HG LEU 62 far 0 97 0 - 4.8-7.0 H LEU 62 - HG LEU 362 far 0 85 0 - 5.8-8.3 H LEU 93 - HG LEU 62 far 0 100 0 - 6.9-9.0 H GLN 64 - HG LEU 362 far 0 97 0 - 6.9-8.2 H LEU 93 - HG LEU 362 far 0 100 0 - 9.6-12.5 Violated in 0 structures by 0.00 A. Peak 2301 from c13no.peaks (6.92, 0.48, 25.37 ppm; 4.44 A): 3 out of 10 assignments used, quality = 1.00: QD PHE 92 + QD1 LEU 62 OK 100 100 100 100 1.4-2.3 144/2274=63, 150/2270=63...(20) QD PHE 92 + QD1 LEU 362 OK 81 100 83 99 3.5-4.7 144/8267=57, ~8216=56...(15) HZ PHE 92 + QD1 LEU 62 OK 59 73 93 87 3.5-4.5 2.2/8307=56, 5.8/2277=30...(7) HE22 GLN 59 - QD1 LEU 62 far 0 100 0 - 4.9-6.1 HZ PHE 92 - QD1 LEU 362 far 0 73 0 - 5.1-6.4 HE22 GLN 59 - QD1 LEU 362 far 0 100 0 - 5.5-8.4 H LEU 96 - QD1 LEU 62 far 0 85 0 - 7.3-8.7 H LEU 96 - QD1 LEU 362 far 0 85 0 - 8.4-10.2 H PHE 50 - QD1 LEU 62 far 0 81 0 - 9.5-10.3 H PHE 50 - QD1 LEU 362 far 0 81 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 2302 from c13no.peaks (7.03, 0.48, 25.37 ppm; 4.95 A): 2 out of 4 assignments used, quality = 0.97: QE PHE 92 + QD1 LEU 62 OK 82 83 100 99 1.7-2.5 4.4/2277=50, ~2308=41...(18) QE PHE 92 + QD1 LEU 362 OK 81 83 100 98 3.3-4.6 ~8215=73, 2309/2.1=46...(14) QD PHE 50 - QD1 LEU 362 far 0 100 0 - 6.1-7.9 QD PHE 50 - QD1 LEU 62 far 0 100 0 - 6.2-7.3 Violated in 0 structures by 0.00 A. Peak 2303 from c13no.peaks (7.75, 0.48, 25.37 ppm; 4.58 A): 2 out of 8 assignments used, quality = 0.85: H ALA 63 + QD1 LEU 62 OK 65 65 100 100 3.4-4.2 2299/2.1=66, 2311/2.1=65...(11) H ALA 63 + QD1 LEU 362 OK 58 65 100 88 2.8-3.3 905=31, 2311/2260=28...(11) H ALA 117 - QD1 LEU 62 far 0 100 0 - 6.9-7.3 H GLU 90 - QD1 LEU 62 far 0 99 0 - 7.1-8.4 H GLY 94 - QD1 LEU 62 far 0 83 0 - 7.6-8.2 H ALA 117 - QD1 LEU 362 far 0 100 0 - 8.7-9.9 H GLY 94 - QD1 LEU 362 far 0 83 0 - 8.9-10.2 H GLU 90 - QD1 LEU 362 far 0 99 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 2304 from c13no.peaks (8.13, 0.48, 25.37 ppm; 4.22 A): 2 out of 6 assignments used, quality = 0.97: H LEU 62 + QD1 LEU 62 OK 95 95 100 100 3.6-4.1 4.4=89, 883/3.1=73...(16) H LEU 62 + QD1 LEU 362 OK 43 95 50 90 3.6-5.0 4.4/2260=30, 883/151=29...(12) H GLN 64 - QD1 LEU 362 far 0 100 0 - 4.6-5.1 H GLN 64 - QD1 LEU 62 far 0 100 0 - 5.6-6.3 H LEU 93 - QD1 LEU 62 far 0 100 0 - 6.3-6.8 H LEU 93 - QD1 LEU 362 far 0 100 0 - 8.0-9.2 Violated in 0 structures by 0.00 A. Peak 2305 from c13no.peaks (8.52, 0.48, 25.37 ppm; 5.28 A increased from 4.22 A): 3 out of 8 assignments used, quality = 0.84: H GLN 59 + QD1 LEU 62 OK 66 68 98 100 4.3-5.3 2.9/2196=64, 2295/3.1=52...(19) H GLN 59 + QD1 LEU 362 OK 31 68 50 91 3.8-6.9 2.9/2196=24, 2295/151=22...(16) H ALA 116 + QD1 LEU 62 OK 30 97 33 93 5.1-5.7 3824/3837=54...(6) H LEU 89 - QD1 LEU 62 far 0 99 0 - 5.6-7.0 H ALA 116 - QD1 LEU 362 far 0 97 0 - 7.2-8.5 H LEU 89 - QD1 LEU 362 far 0 99 0 - 7.7-8.6 H LEU 68 - QD1 LEU 362 far 0 100 0 - 8.1-9.8 H LEU 68 - QD1 LEU 62 far 0 100 0 - 9.3-10.0 Violated in 0 structures by 0.00 A. Peak 2306 from c13no.peaks (8.65, 0.48, 25.37 ppm; 5.50 A increased from 5.40 A): 0 out of 4 assignments used, quality = 0.00: H LEU 65 - QD1 LEU 362 poor 19 85 23 - 5.5-6.1 H ARG 66 - QD1 LEU 362 poor 17 63 28 - 5.1-7.3 H LEU 65 - QD1 LEU 62 far 0 85 0 - 6.0-6.4 H ARG 66 - QD1 LEU 62 far 0 63 0 - 6.1-7.0 Violated in 0 structures by 0.00 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 4.4-5.4 1274=84, 3.9/2274=84...(11) H VAL 88 - QD1 LEU 62 far 0 95 0 - 7.0-7.9 H GLU 113 - QD1 LEU 362 far 0 87 0 - 7.1-7.7 H VAL 88 - QD1 LEU 362 far 0 95 0 - 8.0-9.2 H GLY 110 - QD1 LEU 62 far 0 63 0 - 9.1-9.9 Violated in 0 structures by 0.00 A. Peak 2308 from c13no.peaks (6.92, 0.29, 24.07 ppm; 4.03 A increased from 3.79 A): 2 out of 9 assignments used, quality = 0.99: QD PHE 92 + QD2 LEU 62 OK 97 100 98 100 2.6-4.0 150/8196=64, 147=62...(18) QD PHE 92 + QD2 LEU 362 OK 57 100 60 95 3.7-4.6 144/8266=51, 147=38...(13) HZ PHE 92 - QD2 LEU 362 far 0 73 0 - 4.8-6.6 HZ PHE 92 - QD2 LEU 62 far 0 73 0 - 5.6-6.8 HE22 GLN 59 - QD2 LEU 62 far 0 100 0 - 6.7-8.2 HE22 GLN 59 - QD2 LEU 362 far 0 100 0 - 6.8-8.9 H PHE 50 - QD2 LEU 62 far 0 81 0 - 8.8-10.3 H LEU 96 - QD2 LEU 62 far 0 85 0 - 9.1-10.6 H LEU 96 - QD2 LEU 362 far 0 85 0 - 9.8-11.1 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 4 assignments used, quality = 0.98: QE PHE 92 + QD2 LEU 362 OK 91 93 100 98 2.9-4.5 ~8306=59, 166=56...(12) QE PHE 92 + QD2 LEU 62 OK 76 93 83 98 3.6-4.8 8307/2.1=54, 2.2/2308=52...(14) QD PHE 50 - QD2 LEU 62 far 0 97 0 - 6.6-7.8 QD PHE 50 - QD2 LEU 362 far 0 97 0 - 7.9-9.2 Violated in 0 structures by 0.00 A. Peak 2310 from c13no.peaks (7.37, 0.29, 24.07 ppm; 5.32 A): 0 out of 4 assignments used, quality = 0.00: H GLU 67 - QD2 LEU 62 far 0 78 0 - 5.6-6.9 QE PHE 47 - QD2 LEU 62 far 0 100 0 - 6.1-7.3 H GLU 67 - QD2 LEU 362 far 0 78 0 - 7.4-9.6 QE PHE 47 - QD2 LEU 362 far 0 100 0 - 8.5-9.5 Violated in 19 structures by 0.56 A. Peak 2311 from c13no.peaks (7.75, 0.29, 24.07 ppm; 4.37 A): 1 out of 9 assignments used, quality = 0.81: H ALA 63 + QD2 LEU 62 OK 81 81 100 100 1.8-3.6 3.6/779=71, 899/3.1=62...(15) H ALA 63 - QD2 LEU 362 poor 17 81 30 69 3.4-5.0 2303/2.1=32...(7) H GLU 90 - QD2 LEU 62 far 0 100 0 - 7.0-8.4 H ALA 117 - QD2 LEU 362 far 0 97 0 - 7.7-9.2 H GLY 94 - QD2 LEU 62 far 0 68 0 - 8.1-9.4 H ALA 117 - QD2 LEU 62 far 0 97 0 - 8.6-9.7 H GLU 90 - QD2 LEU 362 far 0 100 0 - 8.8-9.8 H GLY 94 - QD2 LEU 362 far 0 68 0 - 9.9-10.7 H HIS 51 - QD2 LEU 62 far 0 73 0 - 10.0-11.9 Violated in 0 structures by 0.00 A. Peak 2312 from c13no.peaks (7.93, 0.29, 24.07 ppm; 5.15 A): 0 out of 5 assignments used, quality = 0.00: H GLN 91 - QD2 LEU 62 far 0 99 0 - 6.7-8.0 H ALA 115 - QD2 LEU 62 far 0 81 0 - 7.3-8.9 H ALA 115 - QD2 LEU 362 far 0 81 0 - 7.4-8.6 H GLN 91 - QD2 LEU 362 far 0 99 0 - 8.8-9.7 H VAL 119 - QD2 LEU 362 far 0 76 0 - 9.9-11.8 Violated in 20 structures by 1.29 A. Peak 2313 from c13no.peaks (8.14, 0.29, 24.07 ppm; 4.46 A increased from 3.76 A): 2 out of 6 assignments used, quality = 0.94: H LEU 62 + QD2 LEU 62 OK 85 85 100 100 3.1-4.3 4.4=100 H GLN 64 + QD2 LEU 62 OK 59 97 68 89 3.8-5.4 181/2315=51, 180/2311=48...(7) H LEU 62 - QD2 LEU 362 far 0 85 0 - 5.0-6.3 H GLN 64 - QD2 LEU 362 far 0 97 0 - 5.4-6.9 H LEU 93 - QD2 LEU 62 far 0 100 0 - 6.9-8.1 H LEU 93 - QD2 LEU 362 far 0 100 0 - 8.4-9.3 Violated in 0 structures by 0.00 A. Peak 2314 from c13no.peaks (8.52, 0.29, 24.07 ppm; 4.33 A): 0 out of 8 assignments used, quality = 0.00: H LEU 89 - QD2 LEU 62 far 0 99 0 - 5.0-6.5 H GLN 59 - QD2 LEU 62 far 0 68 0 - 5.6-7.4 H GLN 59 - QD2 LEU 362 far 0 68 0 - 5.9-8.3 H ALA 116 - QD2 LEU 362 far 0 97 0 - 6.2-7.8 H LEU 68 - QD2 LEU 62 far 0 100 0 - 6.8-8.0 H ALA 116 - QD2 LEU 62 far 0 97 0 - 6.8-8.0 H LEU 89 - QD2 LEU 362 far 0 99 0 - 6.8-8.0 H LEU 68 - QD2 LEU 362 far 0 100 0 - 8.9-10.7 Violated in 20 structures by 0.50 A. Peak 2315 from c13no.peaks (8.64, 0.29, 24.07 ppm; 4.89 A increased from 4.60 A): 1 out of 2 assignments used, quality = 0.90: H LEU 65 + QD2 LEU 62 OK 90 95 95 100 3.9-4.9 938=84, 2293/779=72...(9) H LEU 65 - QD2 LEU 362 far 0 95 0 - 6.2-7.3 Violated in 3 structures by 0.02 A. Peak 2316 from c13no.peaks (8.94, 0.29, 24.07 ppm; 5.50 A increased from 4.73 A): 2 out of 5 assignments used, quality = 0.69: H GLU 113 + QD2 LEU 362 OK 55 96 58 100 5.0-6.0 3.9/8266=79, 3.9/8264=72...(8) H GLU 113 + QD2 LEU 62 OK 31 96 33 100 5.3-6.9 3.9/2265=87, 2307/2.1=79...(7) H VAL 88 - QD2 LEU 62 far 11 85 13 - 5.5-6.9 H VAL 88 - QD2 LEU 362 far 0 85 0 - 7.5-8.7 H GLY 110 - QD2 LEU 62 far 0 78 0 - 9.7-11.4 Violated in 5 structures by 0.01 A. Peak 2317 from c13no.peaks (9.16, 0.29, 24.07 ppm; 4.60 A): 0 out of 2 assignments used, quality = 0.00: H PHE 92 - QD2 LEU 62 far 0 98 0 - 5.3-6.6 H PHE 92 - QD2 LEU 362 far 0 98 0 - 7.3-8.2 Violated in 20 structures by 1.32 A. Peak 2318 from c13no.peaks (7.73, 4.10, 55.75 ppm; 3.53 A): 1 out of 3 assignments used, quality = 1.00: H ALA 63 + HA ALA 63 OK 100 100 100 100 2.8-2.9 3.0=100 H ALA 117 - HA ALA 363 far 0 65 0 - 6.9-9.5 H ALA 63 - HA ALA 363 far 0 100 0 - 7.2-8.6 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 = 0.86: H ARG 66 + HA ALA 63 OK 86 98 98 90 3.6-4.5 208/3.6=55, 213=52...(5) H ARG 66 - HA ALA 363 far 0 98 0 - 9.2-10.6 Violated in 4 structures by 0.01 A. Peak 2320 from c13no.peaks (8.11, 4.10, 55.75 ppm; 3.93 A): 1 out of 5 assignments used, quality = 0.78: H GLN 64 + HA ALA 63 OK 78 78 100 100 3.5-3.6 3.6=100 H LEU 62 - HA ALA 63 far 0 95 0 - 5.4-5.5 H LEU 62 - HA ALA 363 far 0 95 0 - 7.5-9.3 H LEU 93 - HA ALA 363 far 0 65 0 - 9.3-11.3 H GLN 64 - HA ALA 363 far 0 78 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 2321 from c13no.peaks (2.75, 1.55, 18.36 ppm; 3.90 A): 1 out of 5 assignments used, quality = 0.75: HG2 GLN 64 + QB ALA 63 OK 75 85 93 95 3.5-4.0 2326=66, 2339/1697=56...(5) HB3 ASP 120 - QB ALA 117 far 0 36 0 - 4.2-5.9 HG2 GLN 64 - QB ALA 417 far 0 48 0 - 4.6-6.5 HB3 ASP 120 - QB ALA 363 far 0 68 0 - 6.4-9.5 HG2 GLN 64 - QB ALA 363 far 0 85 0 - 9.8-10.6 Violated in 2 structures by 0.03 A. Peak 2322 from c13no.peaks (2.72, 2.14, 29.07 ppm; 3.40 A): 2 out of 12 assignments used, quality = 1.00: HG2 GLN 64 + HB3 GLN 64 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 GLN 71 + QB GLN 71 OK 74 74 100 100 2.2-2.4 2.5=100 HB3 ASP 120 - HB2 GLU 360 far 4 55 8 - 3.1-6.6 HG2 GLN 71 - QB GLU 67 far 0 53 0 - 4.0-5.4 HG2 GLN 64 - HB2 GLU 60 far 0 56 0 - 4.2-6.4 QB PRO 40 - QB GLN 71 far 0 83 0 - 4.8-6.6 HA ARG 44 - QB GLN 71 far 0 87 0 - 5.5-7.7 HG2 GLN 64 - QB GLU 67 far 0 68 0 - 6.1-7.6 HB3 ASP 120 - HB3 GLN 364 far 0 100 0 - 7.1-11.6 HG2 GLN 71 - HB3 GLN 64 far 0 87 0 - 7.9-9.6 HA ARG 44 - QB GLU 67 far 0 64 0 - 9.7-10.9 HG2 GLN 64 - QB GLN 71 far 0 90 0 - 10.0-11.4 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 5 assignments used, quality = 1.00: HB3 GLN 64 + HB2 GLN 64 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 68 - HB2 GLN 64 far 0 87 0 - 3.0-6.0 QB GLU 67 - HB2 GLN 64 far 0 76 0 - 4.5-6.1 HB2 GLU 60 - HB2 GLN 64 far 0 85 0 - 6.3-8.7 QB GLN 71 - HB2 GLN 64 far 0 100 0 - 8.2-9.5 Violated in 0 structures by 0.00 A. Peak 2324 from c13no.peaks (2.48, 2.28, 29.07 ppm; 3.44 A): 1 out of 5 assignments used, quality = 1.00: HG3 GLN 64 + HB2 GLN 64 OK 100 100 100 100 2.5-3.0 3.0=100 HG2 GLU 113 - HB2 GLN 364 far 0 96 0 - 4.4-6.6 HG3 GLN 59 - HB2 GLN 364 far 0 63 0 - 7.4-9.7 HG2 GLN 59 - HB2 GLN 364 far 0 71 0 - 8.5-11.1 HG3 GLN 71 - HB2 GLN 64 far 0 63 0 - 9.0-10.9 Violated in 0 structures by 0.00 A. Peak 2325 from c13no.peaks (2.73, 2.48, 34.43 ppm; 2.57 A): 1 out of 4 assignments used, quality = 1.00: HG2 GLN 64 + HG3 GLN 64 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ASP 120 - HG3 GLN 364 far 0 97 0 - 5.7-9.9 HG2 GLN 71 - HG3 GLN 64 far 0 76 0 - 8.5-11.6 HA ARG 44 - HG3 GLN 64 far 0 100 0 - 9.9-13.1 Violated in 0 structures by 0.00 A. Peak 2326 from c13no.peaks (1.56, 2.73, 34.43 ppm; 4.11 A): 1 out of 3 assignments used, quality = 0.88: QB ALA 63 + HG2 GLN 64 OK 88 92 98 98 3.5-4.0 2321=78, 911/907=69...(5) QG ARG 66 - HG2 GLN 64 far 0 65 0 - 5.7-8.5 QB ALA 63 - HG2 GLN 364 far 0 92 0 - 9.8-10.6 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 0 assignments used, quality = 0.00: Peak 2328 from c13no.peaks (1.02, 2.28, 29.07 ppm; 4.62 A): 0 out of 0 assignments used, quality = 0.00: Peak 2329 from c13no.peaks (4.30, 2.73, 34.43 ppm; 4.55 A): 1 out of 3 assignments used, quality = 0.87: HA ALA 61 + HG2 GLN 64 OK 87 87 100 100 1.7-2.4 2349/1.8=92, 2330/3.0=69...(7) HB2 SER 111 - HG2 GLN 364 far 0 97 0 - 8.1-10.0 HB THR 56 - HG2 GLN 64 far 0 99 0 - 9.5-11.0 Violated in 0 structures by 0.00 A. Peak 2330 from c13no.peaks (4.30, 2.28, 29.07 ppm; 4.19 A): 1 out of 2 assignments used, quality = 0.85: HA ALA 61 + HB2 GLN 64 OK 85 95 93 97 3.3-4.2 2349/3.0=67, 2329/3.0=54...(6) HB2 SER 111 - HB2 GLN 364 far 0 99 0 - 6.5-10.0 Violated in 6 structures by 0.06 A. Peak 2331 from c13no.peaks (4.12, 2.14, 29.07 ppm; 3.12 A): 1 out of 15 assignments used, quality = 1.00: HA GLN 64 + HB3 GLN 64 OK 100 100 100 100 2.2-2.3 3.0=100 HA GLN 64 - QB GLU 67 poor 17 68 25 - 2.5-4.3 HA TYR 52 - HB2 GLU 60 far 0 40 0 - 4.1-6.2 HA PHE 50 - HB2 GLU 60 far 0 40 0 - 5.3-7.2 HA ALA 63 - QB GLU 67 far 0 49 0 - 5.3-7.7 HA ARG 74 - QB GLN 71 far 0 84 0 - 5.4-6.2 HA PHE 50 - HB3 GLN 64 far 0 83 0 - 5.6-10.8 HD2 PRO 112 - QB GLU 367 far 0 61 0 - 5.9-9.0 HA ALA 63 - HB3 GLN 64 far 0 83 0 - 6.1-6.6 HD2 PRO 112 - HB3 GLN 364 far 0 96 0 - 7.6-9.9 HA GLN 64 - HB2 GLU 60 far 0 56 0 - 7.9-9.8 HA ALA 63 - HB2 GLU 60 far 0 40 0 - 8.0-8.9 HA ARG 74 - QB GLU 67 far 0 62 0 - 8.1-9.1 HA GLN 64 - QB GLN 71 far 0 91 0 - 8.3-10.0 HA PHE 50 - QB GLU 67 far 0 49 0 - 10.0-13.4 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): 2 out of 8 assignments used, quality = 0.69: HA ALA 61 + HB2 GLU 60 OK 49 49 100 100 3.9-4.8 2.1/1607=86, 3.0/891=76...(7) HA ALA 61 + HB3 GLN 64 OK 40 95 43 100 4.4-5.1 2330/1.8=91...(6) HB THR 56 - HB2 GLU 60 far 0 49 0 - 4.9-6.6 HB2 SER 111 - QB GLU 367 far 0 66 0 - 5.1-8.4 HB2 SER 111 - HB3 GLN 364 far 0 99 0 - 6.8-9.1 HA ALA 55 - HB2 GLU 60 far 0 34 0 - 7.2-9.1 HA ALA 61 - QB GLU 67 far 0 60 0 - 7.4-8.9 HA ARG 123 - HB2 GLU 360 far 0 36 0 - 9.7-13.1 Violated in 0 structures by 0.00 A. Peak 2333 from c13no.peaks (2.48, 2.73, 34.43 ppm; 2.49 A): 1 out of 5 assignments used, quality = 1.00: HG3 GLN 64 + HG2 GLN 64 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLU 113 - HG2 GLN 364 far 0 89 0 - 4.2-7.2 HG2 GLN 59 - HG2 GLN 364 far 0 83 0 - 6.5-8.8 HB3 CYS 69 - HG2 GLN 64 far 0 68 0 - 7.9-10.1 HG2 GLN 59 - HG2 GLN 64 far 0 83 0 - 9.0-10.6 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 7 assignments used, quality = 1.00: HB2 GLN 64 + HG3 GLN 64 OK 100 100 100 100 2.5-3.0 3.0=100 HG3 GLU 114 - HG3 GLN 364 far 0 95 0 - 5.7-8.8 HG3 GLU 67 - HG3 GLN 64 far 0 60 0 - 5.9-7.7 HB VAL 119 - HG3 GLN 364 far 0 95 0 - 7.0-12.9 HG2 PRO 58 - HG3 GLN 364 far 0 78 0 - 8.2-11.2 HB2 LEU 89 - HG3 GLN 364 far 0 89 0 - 8.7-11.5 HG3 GLU 85 - HG3 GLN 364 far 0 73 0 - 9.0-14.2 Violated in 0 structures by 0.00 A. Peak 2335 from c13no.peaks (2.14, 2.48, 34.43 ppm; 2.73 A): 1 out of 7 assignments used, quality = 0.90: HB3 GLN 64 + HG3 GLN 64 OK 90 100 98 92 2.3-2.7 3.0=74, 1340/1336=35...(7) HB2 LEU 68 - HG3 GLN 64 far 0 87 0 - 3.3-8.6 HB2 GLU 60 - HG3 GLN 64 far 0 85 0 - 5.0-6.8 QB GLU 67 - HG3 GLN 64 far 0 76 0 - 5.2-7.0 HB2 LEU 118 - HG3 GLN 364 far 0 73 0 - 8.2-11.5 QB GLN 71 - HG3 GLN 64 far 0 100 0 - 8.5-12.0 QB GLU 85 - HG3 GLN 364 far 0 78 0 - 9.7-13.0 Violated in 2 structures by 0.01 A. Peak 2336 from c13no.peaks (6.88, 2.73, 34.43 ppm; 4.14 A): 1 out of 3 assignments used, quality = 1.00: HE22 GLN 64 + HG2 GLN 64 OK 100 100 100 100 3.4-3.7 3.5=100 H PHE 50 - HG2 GLN 64 far 0 85 0 - 4.5-8.8 HZ PHE 92 - HG2 GLN 364 far 0 90 0 - 5.0-7.5 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 3 assignments used, quality = 1.00: HE21 GLN 64 + HG2 GLN 64 OK 100 100 100 100 2.1-2.7 3.5=100 H PHE 47 - HG2 GLN 64 far 0 99 0 - 8.5-10.2 H LEU 122 - HG2 GLN 364 far 0 96 0 - 9.9-14.3 Violated in 0 structures by 0.00 A. Peak 2338 from c13no.peaks (7.35, 2.73, 34.43 ppm; 4.64 A): 0 out of 1 assignment used, quality = 0.00: QE PHE 47 - HG2 GLN 64 far 0 89 0 - 6.7-7.9 Violated in 20 structures by 2.88 A. Peak 2339 from c13no.peaks (8.13, 2.73, 34.43 ppm; 3.46 A): 1 out of 2 assignments used, quality = 1.00: H GLN 64 + HG2 GLN 64 OK 100 100 100 100 1.9-2.4 907=100, 2351/1.8=67...(14) H LEU 62 - HG2 GLN 64 far 0 95 0 - 4.8-5.4 Violated in 0 structures by 0.00 A. Peak 2340 from c13no.peaks (8.63, 2.73, 34.43 ppm; 4.58 A): 1 out of 1 assignment used, quality = 1.00: H LEU 65 + HG2 GLN 64 OK 100 100 100 100 2.5-3.7 939=90, 2352/1.8=84...(7) Violated in 0 structures by 0.00 A. Peak 2341 from c13no.peaks (7.35, 2.14, 29.07 ppm; 3.57 A): 1 out of 6 assignments used, quality = 0.80: H TRP 72 + QB GLN 71 OK 80 91 90 98 3.1-3.7 3.9=76, 225/275=55...(7) QE PHE 47 - QB GLU 67 far 0 46 0 - 6.4-7.6 QE PHE 47 - QB GLN 71 far 0 65 0 - 7.1-8.7 QE PHE 47 - HB3 GLN 64 far 0 78 0 - 7.1-8.7 H TRP 72 - QB GLU 67 far 0 68 0 - 7.3-8.0 HZ2 TRP 72 - QB GLN 71 far 0 74 0 - 9.5-10.4 Violated in 3 structures by 0.03 A. Peak 2342 from c13no.peaks (7.35, 2.28, 29.07 ppm; 4.43 A): 0 out of 1 assignment used, quality = 0.00: QE PHE 47 - HB2 GLN 64 far 0 78 0 - 6.1-7.4 Violated in 20 structures by 2.61 A. Peak 2343 from c13no.peaks (8.13, 2.28, 29.07 ppm; 3.63 A): 1 out of 2 assignments used, quality = 1.00: H GLN 64 + HB2 GLN 64 OK 100 100 100 100 2.7-3.4 3.6=100 H LEU 62 - HB2 GLN 64 far 0 95 0 - 6.3-7.0 Violated in 0 structures by 0.00 A. Peak 2344 from c13no.peaks (8.63, 2.28, 29.07 ppm; 4.11 A): 1 out of 1 assignment used, quality = 0.97: H LEU 65 + HB2 GLN 64 OK 97 100 98 100 2.9-3.5 931=97, 201/909=66...(5) Violated in 2 structures by 0.01 A. Peak 2345 from c13no.peaks (8.13, 4.12, 59.24 ppm; 3.52 A): 1 out of 5 assignments used, quality = 1.00: H GLN 64 + HA GLN 64 OK 100 100 100 100 2.8-2.9 2.9=100 HE1 HIS 51 - HA TYR 52 far 0 43 0 - 5.3-6.7 H LEU 62 - HA GLN 64 far 0 95 0 - 7.2-7.5 H LEU 62 - HA TYR 52 far 0 62 0 - 8.7-9.6 H GLN 64 - HA TYR 52 far 0 70 0 - 9.7-11.8 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 1 assignment used, quality = 1.00: H LEU 65 + HA GLN 64 OK 100 100 100 100 3.4-3.5 3.6=100 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 9 assignments used, quality = 1.00: H GLN 64 + HB3 GLN 64 OK 100 100 100 100 3.3-3.5 3.6=100 H GLN 64 - QB GLU 67 far 0 67 0 - 4.9-6.8 H LEU 62 - HB2 GLU 60 far 0 49 0 - 5.1-5.6 H GLN 64 - HB2 GLU 60 far 0 56 0 - 5.5-7.1 H LEU 45 - QB GLN 71 far 0 65 0 - 6.5-8.6 H LEU 62 - HB3 GLN 64 far 0 95 0 - 7.2-7.8 H LEU 62 - QB GLU 67 far 0 60 0 - 8.7-10.3 H LEU 62 - HB2 GLU 360 far 0 49 0 - 8.8-10.7 HE1 HIS 51 - HB2 GLU 60 far 0 33 0 - 9.8-11.9 Violated in 1 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): 1 out of 5 assignments used, quality = 1.00: H LEU 65 + HB3 GLN 64 OK 100 100 100 100 3.6-4.4 4.3=100 H LEU 65 - QB GLU 67 far 0 67 0 - 4.7-6.3 HE ARG 44 - QB GLN 71 far 0 91 0 - 6.8-11.0 H LEU 65 - HB2 GLU 60 far 0 56 0 - 7.1-8.3 H LEU 65 - QB GLN 71 far 0 90 0 - 9.1-10.5 Violated in 0 structures by 0.00 A. Peak 2349 from c13no.peaks (4.30, 2.48, 34.43 ppm; 3.84 A): 1 out of 2 assignments used, quality = 0.81: HA ALA 61 + HG3 GLN 64 OK 81 95 90 95 2.6-3.9 2329/1.8=55, 2330/3.0=52...(6) HB2 SER 111 - HG3 GLN 364 far 0 99 0 - 6.4-8.3 Violated in 1 structures by 0.01 A. Peak 2351 from c13no.peaks (8.13, 2.48, 34.43 ppm; 3.60 A): 1 out of 2 assignments used, quality = 1.00: H GLN 64 + HG3 GLN 64 OK 100 100 100 100 1.6-2.0 908=90, 907/1.8=77...(11) H LEU 62 - HG3 GLN 64 far 0 99 0 - 5.3-6.3 Violated in 0 structures by 0.00 A. Peak 2352 from c13no.peaks (8.63, 2.48, 34.43 ppm; 4.27 A): 1 out of 1 assignment used, quality = 1.00: H LEU 65 + HG3 GLN 64 OK 100 100 100 100 3.1-4.2 931/3.0=73, 939/1.8=72...(6) Violated in 0 structures by 0.00 A. Peak 2353 from c13no.peaks (6.88, 2.48, 34.43 ppm; 4.10 A): 1 out of 3 assignments used, quality = 1.00: HE22 GLN 64 + HG3 GLN 64 OK 100 100 100 100 3.5-3.8 3.5=100 HZ PHE 92 - HG3 GLN 364 far 0 90 0 - 4.5-6.9 H PHE 50 - HG3 GLN 64 far 0 85 0 - 6.0-10.5 Violated in 0 structures by 0.00 A. Peak 2354 from c13no.peaks (7.34, 2.48, 34.43 ppm; 4.44 A): 0 out of 1 assignment used, quality = 0.00: QE PHE 47 - HG3 GLN 64 far 0 63 0 - 6.3-8.9 Violated in 20 structures by 4.02 A. Peak 2355 from c13no.peaks (3.79, 1.35, 44.11 ppm; 4.34 A): 2 out of 6 assignments used, quality = 0.99: HA LEU 62 + HB3 LEU 65 OK 96 97 100 100 2.2-3.7 2368/3.1=68, 2369/3.1=65...(13) HA ARG 66 + HB3 LEU 65 OK 83 99 88 96 3.9-4.4 3.0/943=71, 3.6/954=39...(7) HA LEU 84 - HB3 LEU 65 far 0 60 0 - 5.5-7.6 HA GLU 113 - HB3 LEU 365 far 0 99 0 - 6.6-9.0 HD3 PRO 112 - HB3 LEU 65 far 0 93 0 - 6.8-8.4 HA3 GLY 94 - HB3 LEU 65 far 0 100 0 - 9.8-12.0 Violated in 0 structures by 0.00 A. Peak 2356 from c13no.peaks (3.78, 1.95, 44.11 ppm; 4.27 A): 2 out of 7 assignments used, quality = 1.00: HA LEU 62 + HB2 LEU 65 OK 100 100 100 100 1.9-3.9 2368/3.1=66, 2369/3.1=58...(14) HA ARG 66 + HB2 LEU 65 OK 31 89 40 88 3.9-4.9 ~943=46, 2355/1.8=33...(7) HA LEU 84 - HB2 LEU 65 far 0 83 0 - 5.9-7.9 HA GLU 113 - HB2 LEU 365 far 0 92 0 - 6.2-9.3 HD3 PRO 112 - HB2 LEU 65 far 0 76 0 - 7.0-8.6 HA2 GLY 94 - HB2 LEU 65 far 0 68 0 - 7.5-10.2 HA3 GLY 94 - HB2 LEU 65 far 0 100 0 - 9.2-11.7 Violated in 0 structures by 0.00 A. Peak 2357 from c13no.peaks (1.35, 0.75, 26.34 ppm; 3.55 A): 1 out of 5 assignments used, quality = 1.00: HB3 LEU 65 + QD1 LEU 65 OK 100 100 100 100 2.1-2.6 3.1=100 HB3 LEU 89 - QD1 LEU 65 far 0 87 0 - 5.6-6.3 HB3 LEU 93 - QD1 LEU 65 far 0 87 0 - 6.3-7.8 HB3 LEU 86 - QD1 LEU 65 far 0 95 0 - 7.7-9.0 Violated in 0 structures by 0.00 A. Peak 2358 from c13no.peaks (1.95, 0.75, 26.34 ppm; 3.55 A): 1 out of 6 assignments used, quality = 1.00: HB2 LEU 65 + QD1 LEU 65 OK 100 100 100 100 2.1-2.5 3.1=100 HB2 LEU 93 - QD1 LEU 65 far 0 92 0 - 5.5-6.7 HB3 GLU 113 - QD1 LEU 365 far 0 65 0 - 6.8-8.2 QB ARG 46 - QD1 LEU 65 far 0 81 0 - 7.4-8.3 HB3 GLN 101 - QD1 LEU 65 far 0 100 0 - 9.5-11.0 HB VAL 104 - QD1 LEU 65 far 0 83 0 - 9.8-11.8 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 5 assignments used, quality = 0.86: HB2 PHE 50 + QD2 LEU 65 OK 82 100 83 99 3.0-4.5 2014=70, 1.8/2370=63...(7) HB2 PHE 47 + QD2 LEU 65 OK 24 89 28 98 3.4-5.0 2.4/2404=70, 3.0/2379=46...(8) QD ARG 46 - QD2 LEU 65 far 0 100 0 - 7.0-8.1 HD2 ARG 70 - QD2 LEU 65 far 0 63 0 - 8.7-9.7 HA LEU 73 - QD2 LEU 65 far 0 81 0 - 9.9-11.7 Violated in 1 structures by 0.01 A. Peak 2360 from c13no.peaks (3.07, 0.60, 25.69 ppm; 4.23 A): 0 out of 4 assignments used, quality = 0.00: HB3 PHE 92 - QD2 LEU 65 far 0 76 0 - 5.1-6.9 HB2 CYS 49 - QD2 LEU 65 far 0 99 0 - 5.8-7.5 HB2 PHE 92 - QD2 LEU 65 far 0 63 0 - 5.9-7.0 HD2 ARG 66 - QD2 LEU 65 far 0 92 0 - 7.0-8.7 Violated in 20 structures by 0.96 A. Peak 2361 from c13no.peaks (0.29, 0.75, 26.34 ppm; 4.26 A increased from 3.78 A): 1 out of 5 assignments used, quality = 0.96: QD2 LEU 62 + QD1 LEU 65 OK 96 99 98 100 3.6-4.3 2261=89, 2262/8282=68...(15) QD2 LEU 62 - QD1 LEU 365 far 0 99 0 - 5.7-6.2 QD1 LEU 73 - QD1 LEU 65 far 0 95 0 - 6.7-8.0 HB3 ARG 44 - QD1 LEU 65 far 0 100 0 - 8.9-10.4 Violated in 2 structures by 0.01 A. Peak 2362 from c13no.peaks (0.98, 0.75, 26.34 ppm; 3.08 A): 1 out of 6 assignments used, quality = 0.99: HG LEU 65 + QD1 LEU 65 OK 99 99 100 100 2.1-2.1 2.1=100 QD2 LEU 87 - QD1 LEU 65 far 0 90 0 - 5.7-6.7 QD2 LEU 68 - QD1 LEU 65 far 0 90 0 - 6.1-6.9 QG2 VAL 119 - QD1 LEU 365 far 0 100 0 - 8.0-10.4 QG2 VAL 119 - QD1 LEU 65 far 0 100 0 - 8.1-9.1 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 6 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 0 92 0 - 5.8-8.6 QD1 LEU 84 - HG LEU 65 far 0 92 0 - 7.1-9.0 QD2 LEU 89 - HG LEU 65 far 0 89 0 - 7.5-9.1 QD2 LEU 45 - HG LEU 65 far 0 71 0 - 9.9-12.2 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 5 assignments used, quality = 0.92: QG1 VAL 88 + HB3 LEU 65 OK 92 96 98 99 2.4-3.6 2365/1.8=74, 8282/3.1=63...(10) QD2 LEU 86 - HB3 LEU 65 far 0 60 0 - 7.2-9.6 QG1 VAL 88 - HB3 LEU 365 far 0 96 0 - 8.6-10.0 QD1 LEU 93 - HB3 LEU 65 far 0 90 0 - 9.5-10.6 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 4 assignments used, quality = 0.82: QG1 VAL 88 + HB2 LEU 65 OK 82 87 95 99 2.2-4.1 2364/1.8=75, 3146=68...(10) QG1 VAL 88 - HB2 LEU 365 far 0 87 0 - 8.2-10.8 QD1 LEU 93 - HB2 LEU 65 far 0 97 0 - 9.3-10.7 Violated in 1 structures by 0.00 A. Peak 2366 from c13no.peaks (0.28, 1.95, 44.11 ppm; 5.50 A increased from 5.01 A): 1 out of 5 assignments used, quality = 0.67: QD2 LEU 62 + HB2 LEU 65 OK 67 100 68 100 3.4-5.9 2261/3.1=88, 2375/3.0=84...(11) QD2 LEU 62 - HB2 LEU 365 far 0 100 0 - 6.1-8.4 QD1 LEU 73 - HB2 LEU 65 far 0 100 0 - 6.3-8.8 HB3 ARG 44 - HB2 LEU 65 far 0 96 0 - 9.9-12.6 Violated in 12 structures by 0.12 A. Peak 2367 from c13no.peaks (0.28, 1.35, 44.11 ppm; 5.36 A increased from 5.04 A): 1 out of 4 assignments used, quality = 0.98: QD2 LEU 62 + HB3 LEU 65 OK 98 98 100 100 3.5-5.3 2261/3.1=84, 2375/3.0=83...(10) QD1 LEU 73 - HB3 LEU 65 far 0 100 0 - 6.1-8.5 QD2 LEU 62 - HB3 LEU 365 far 0 98 0 - 6.3-7.8 Violated in 0 structures by 0.00 A. Peak 2368 from c13no.peaks (3.79, 0.75, 26.34 ppm; 3.89 A): 1 out of 12 assignments used, quality = 0.99: HA LEU 62 + QD1 LEU 65 OK 99 99 100 100 1.6-1.9 2369/2.1=65, 2.9/2399=52...(18) HD3 PRO 112 - QD1 LEU 65 far 0 89 0 - 5.3-6.9 HA ARG 66 - QD1 LEU 65 far 0 97 0 - 5.6-5.9 HA3 GLY 94 - QD1 LEU 65 far 0 100 0 - 5.7-7.4 HA GLU 113 - QD1 LEU 365 far 0 98 0 - 6.5-7.8 HA LEU 84 - QD1 LEU 65 far 0 68 0 - 6.5-7.9 HD3 PRO 58 - QD1 LEU 365 far 0 68 0 - 7.9-10.5 HA GLU 113 - QD1 LEU 65 far 0 98 0 - 8.8-9.7 HD3 PRO 58 - QD1 LEU 65 far 0 68 0 - 8.8-9.8 HA LEU 45 - QD1 LEU 65 far 0 68 0 - 8.9-10.2 HA2 GLY 110 - QD1 LEU 65 far 0 57 0 - 9.8-11.5 HA LEU 62 - QD1 LEU 365 far 0 99 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 2369 from c13no.peaks (3.79, 0.60, 25.69 ppm; 4.11 A): 1 out of 7 assignments used, quality = 0.92: HA LEU 62 + QD2 LEU 65 OK 92 95 98 100 2.7-4.2 2368/2.1=76, 203/937=51...(15) HA ARG 66 - QD2 LEU 65 far 0 99 0 - 5.6-5.9 HA GLU 113 - QD2 LEU 365 far 0 100 0 - 5.7-7.7 HA3 GLY 94 - QD2 LEU 65 far 0 99 0 - 6.4-8.4 HD3 PRO 112 - QD2 LEU 65 far 0 96 0 - 7.8-9.3 HD3 PRO 58 - QD2 LEU 365 far 0 81 0 - 8.8-11.3 HD3 PRO 58 - QD2 LEU 65 far 0 81 0 - 9.6-10.7 Violated in 1 structures by 0.00 A. Peak 2370 from c13no.peaks (2.61, 0.60, 25.69 ppm; 4.33 A increased from 3.85 A): 1 out of 3 assignments used, quality = 1.00: HB3 PHE 50 + QD2 LEU 65 OK 100 100 100 100 3.0-4.3 2011=100, 1.8/2014=76...(6) HB2 CYS 69 - QD2 LEU 65 far 0 96 0 - 5.0-7.0 HD3 ARG 44 - QD2 LEU 65 far 0 100 0 - 7.9-9.6 Violated in 0 structures by 0.00 A. Peak 2371 from c13no.peaks (1.33, 0.60, 25.69 ppm; 3.52 A): 1 out of 6 assignments used, quality = 0.78: HB3 LEU 65 + QD2 LEU 65 OK 78 78 100 100 2.3-3.2 3.1=100 HB3 LEU 62 - QD2 LEU 65 far 0 95 0 - 4.6-5.8 HB3 LEU 89 - QD2 LEU 65 far 0 99 0 - 7.9-8.7 HB3 LEU 86 - QD2 LEU 65 far 0 97 0 - 8.8-10.6 HB3 LEU 62 - QD2 LEU 365 far 0 95 0 - 9.3-11.0 Violated in 0 structures by 0.00 A. Peak 2372 from c13no.peaks (0.99, 0.60, 25.69 ppm; 3.32 A): 1 out of 6 assignments used, quality = 0.96: HG LEU 65 + QD2 LEU 65 OK 96 96 100 100 2.1-2.1 2.1=100 QD2 LEU 68 - QD2 LEU 65 far 0 81 0 - 4.0-4.9 QD2 LEU 87 - QD2 LEU 65 far 0 97 0 - 6.1-7.4 QG2 VAL 119 - QD2 LEU 365 far 0 99 0 - 7.4-10.3 QG2 VAL 119 - QD2 LEU 65 far 0 99 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 2373 from c13no.peaks (0.75, 0.60, 25.69 ppm; 2.67 A): 1 out of 7 assignments used, quality = 1.00: QD1 LEU 65 + QD2 LEU 65 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 LEU 87 - QD2 LEU 65 far 0 97 0 - 5.6-7.5 QD1 LEU 84 - QD2 LEU 65 far 0 97 0 - 6.8-7.7 QD2 LEU 89 - QD2 LEU 65 far 0 96 0 - 7.0-8.3 QD2 LEU 45 - QD2 LEU 65 far 0 83 0 - 7.7-9.0 QD2 LEU 89 - QD2 LEU 365 far 0 96 0 - 9.7-11.6 Violated in 0 structures by 0.00 A. Peak 2374 from c13no.peaks (0.29, 0.60, 25.69 ppm; 3.81 A): 0 out of 5 assignments used, quality = 0.00: QD2 LEU 62 - QD2 LEU 65 far 0 100 0 - 4.8-5.9 QD2 LEU 62 - QD2 LEU 365 far 0 100 0 - 6.4-7.9 QD1 LEU 73 - QD2 LEU 65 far 0 99 0 - 6.6-8.0 HB3 ARG 44 - QD2 LEU 65 far 0 99 0 - 7.8-9.1 Violated in 20 structures by 1.17 A. Peak 2375 from c13no.peaks (0.28, 0.98, 27.31 ppm; 4.50 A): 1 out of 5 assignments used, quality = 0.27: QD2 LEU 62 + HG LEU 65 OK 27 98 28 100 4.3-6.5 2261/2.1=78, 2367/3.0=49...(10) QD2 LEU 62 - HG LEU 365 far 0 98 0 - 6.6-8.8 QD1 LEU 73 - HG LEU 65 far 0 100 0 - 6.7-10.2 HB3 ARG 44 - HG LEU 65 far 0 87 0 - 8.7-13.0 Violated in 18 structures by 1.23 A. Peak 2376 from c13no.peaks (1.34, 0.98, 27.31 ppm; 4.55 A): 1 out of 5 assignments used, quality = 1.00: HB3 LEU 65 + HG LEU 65 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LEU 89 - HG LEU 65 far 0 97 0 - 7.9-9.5 HB3 LEU 86 - HG LEU 65 far 0 99 0 - 9.0-11.9 HB3 LEU 93 - HG LEU 65 far 0 71 0 - 9.2-11.3 Violated in 0 structures by 0.00 A. Peak 2377 from c13no.peaks (1.95, 0.98, 27.31 ppm; 4.72 A): 1 out of 4 assignments used, quality = 1.00: HB2 LEU 65 + HG LEU 65 OK 100 100 100 100 2.2-3.0 3.0=100 QB ARG 46 - HG LEU 65 far 0 65 0 - 7.6-9.3 QB ARG 70 - HG LEU 65 far 0 65 0 - 7.9-9.5 HB2 LEU 93 - HG LEU 65 far 0 81 0 - 8.3-10.1 Violated in 0 structures by 0.00 A. Peak 2378 from c13no.peaks (1.04, 3.92, 58.51 ppm; 3.78 A): 1 out of 2 assignments used, quality = 0.94: QD1 LEU 68 + HA LEU 65 OK 94 97 100 97 1.9-3.2 2485=95, 2511/2386=27...(4) Violated in 0 structures by 0.00 A. Peak 2379 from c13no.peaks (4.43, 0.60, 25.69 ppm; 4.58 A): 1 out of 3 assignments used, quality = 0.90: HA PHE 47 + QD2 LEU 65 OK 90 100 100 90 2.6-3.6 101/2404=69, 5.6/319=43...(5) HA3 GLY 57 - QD2 LEU 65 far 0 99 0 - 8.5-10.6 HA3 GLY 57 - QD2 LEU 365 far 0 99 0 - 10.0-11.9 Violated in 0 structures by 0.00 A. Peak 2380 from c13no.peaks (3.79, 0.98, 27.31 ppm; 5.26 A): 1 out of 6 assignments used, quality = 0.95: HA LEU 62 + HG LEU 65 OK 95 95 100 100 1.9-4.3 2368/2.1=97, 2369/2.1=96...(13) HA ARG 66 - HG LEU 65 far 0 99 0 - 5.8-6.6 HA GLU 113 - HG LEU 365 far 0 100 0 - 6.2-9.8 HD3 PRO 112 - HG LEU 65 far 0 96 0 - 8.0-9.9 HA3 GLY 94 - HG LEU 65 far 0 99 0 - 8.5-10.5 HD3 PRO 58 - HG LEU 365 far 0 81 0 - 9.6-14.6 Violated in 0 structures by 0.00 A. Peak 2381 from c13no.peaks (7.37, 1.35, 44.11 ppm; 4.82 A): 1 out of 4 assignments used, quality = 1.00: QE PHE 47 + HB3 LEU 65 OK 100 100 100 100 1.7-3.5 315=97, 319/3.1=83...(18) H GLU 67 - HB3 LEU 65 far 2 93 3 - 4.9-5.4 HH2 TRP 72 - HB3 LEU 65 far 0 73 0 - 7.8-10.4 H TRP 72 - HB3 LEU 65 far 0 63 0 - 8.9-10.4 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 2.2-3.5 3.9=100 HE ARG 44 - HB3 LEU 65 far 0 98 0 - 7.6-14.3 Violated in 0 structures by 0.00 A. Peak 2383 from c13no.peaks (7.38, 1.95, 44.11 ppm; 5.02 A): 2 out of 4 assignments used, quality = 0.97: QE PHE 47 + HB2 LEU 65 OK 96 96 100 100 1.6-4.0 315/1.8=93, 319/3.1=84...(17) H GLU 67 + HB2 LEU 65 OK 28 99 30 95 4.5-5.9 209/4.2=75, 954/1.8=69...(4) HH2 TRP 72 - HB2 LEU 65 far 0 89 0 - 7.5-10.8 HZ2 TRP 72 - HB2 LEU 65 far 0 90 0 - 9.8-12.8 Violated in 0 structures by 0.00 A. Peak 2384 from c13no.peaks (8.64, 1.95, 44.11 ppm; 3.90 A): 1 out of 2 assignments used, quality = 0.95: H LEU 65 + HB2 LEU 65 OK 95 95 100 100 2.1-3.6 3.9=100 HE ARG 44 - HB2 LEU 65 far 0 98 0 - 9.3-14.5 Violated in 0 structures by 0.00 A. Peak 2385 from c13no.peaks (6.94, 3.92, 58.51 ppm; 5.14 A): 0 out of 1 assignment used, quality = 0.00: QD PHE 92 - HA LEU 65 far 0 81 0 - 8.4-9.2 Violated in 20 structures by 3.71 A. Peak 2386 from c13no.peaks (7.25, 3.92, 58.51 ppm; 4.50 A): 1 out of 1 assignment used, quality = 0.98: QD PHE 47 + HA LEU 65 OK 98 98 100 100 1.9-3.0 102=74, 2404/793=71...(10) 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 3 assignments used, quality = 1.00: QE PHE 47 + HA LEU 65 OK 100 100 100 100 2.3-3.4 2.2/2386=75, 315/3.0=75...(8) H GLU 67 + HA LEU 65 OK 68 83 100 82 3.8-4.5 210/3.6=63, 954/3.0=40...(4) H TRP 72 - HA LEU 65 far 0 78 0 - 8.0-8.5 Violated in 0 structures by 0.00 A. Peak 2388 from c13no.peaks (8.65, 3.92, 58.51 ppm; 3.84 A): 2 out of 3 assignments used, quality = 0.94: H LEU 65 + HA LEU 65 OK 76 76 100 100 2.7-2.8 3.0=100 H ARG 66 + HA LEU 65 OK 73 73 100 100 3.5-3.6 3.6=100 HE ARG 44 - HA LEU 65 far 0 85 0 - 7.4-13.3 Violated in 0 structures by 0.00 A. Peak 2389 from c13no.peaks (8.14, 1.95, 44.11 ppm; 5.50 A increased from 5.34 A): 2 out of 3 assignments used, quality = 0.74: H LEU 62 + HB2 LEU 65 OK 50 90 55 100 3.9-5.8 2399/3.1=87, 2.9/2356=68...(13) H GLN 64 + HB2 LEU 65 OK 49 99 50 99 4.2-6.1 201/930=91, 208/4.2=70...(6) H LEU 93 - HB2 LEU 65 far 0 100 0 - 7.2-8.5 Violated in 0 structures by 0.00 A. Peak 2390 from c13no.peaks (8.14, 1.35, 44.11 ppm; 5.50 A increased from 5.31 A): 2 out of 3 assignments used, quality = 0.76: H LEU 62 + HB3 LEU 65 OK 52 90 58 100 4.3-5.9 2399/3.1=87, 886/2364=64...(12) H GLN 64 + HB3 LEU 65 OK 49 99 50 100 4.2-6.0 201/933=91, 208/943=74...(6) H LEU 93 - HB3 LEU 65 far 0 100 0 - 7.3-8.7 Violated in 0 structures by 0.00 A. Peak 2391 from c13no.peaks (7.37, 0.98, 27.31 ppm; 5.23 A): 1 out of 4 assignments used, quality = 1.00: QE PHE 47 + HG LEU 65 OK 100 100 100 100 1.8-4.5 319/2.1=99, 318/2.1=98...(14) H GLU 67 - HG LEU 65 far 0 83 0 - 5.7-7.0 H TRP 72 - HG LEU 65 far 0 78 0 - 9.0-11.6 HZ2 TRP 72 - HG LEU 65 far 0 100 0 - 9.6-13.7 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 4 assignments used, quality = 0.80: H LEU 62 + HG LEU 65 OK 63 90 70 100 3.1-5.8 2399/2.1=97, 3.7/8144=80...(12) H GLN 64 + HG LEU 65 OK 47 99 48 99 3.6-6.6 201/935=82, 208/4.8=63...(6) H LEU 93 - HG LEU 65 far 0 100 0 - 6.9-8.3 H LEU 45 - HG LEU 65 far 0 71 0 - 9.5-12.6 Violated in 0 structures by 0.00 A. Peak 2393 from c13no.peaks (8.64, 0.98, 27.31 ppm; 4.44 A increased from 4.18 A): 1 out of 2 assignments used, quality = 0.89: H LEU 65 + HG LEU 65 OK 89 89 100 100 1.8-4.3 935=89, 2400/2.1=84...(13) HE ARG 44 - HG LEU 65 far 0 95 0 - 9.2-15.0 Violated in 0 structures by 0.00 A. Peak 2394 from c13no.peaks (3.99, 0.75, 26.34 ppm; 3.38 A): 1 out of 6 assignments used, quality = 1.00: HA PHE 92 + QD1 LEU 65 OK 100 100 100 100 1.7-3.3 3230=95, 3.0/1170=47...(12) HA GLN 91 - QD1 LEU 65 far 4 85 5 - 3.4-4.1 HA PRO 112 - QD1 LEU 65 far 0 98 0 - 5.4-6.4 HA ARG 46 - QD1 LEU 65 far 0 99 0 - 8.2-9.1 HB3 SER 111 - QD1 LEU 65 far 0 100 0 - 8.4-10.2 HA PRO 112 - QD1 LEU 365 far 0 98 0 - 9.2-10.1 Violated in 0 structures by 0.00 A. Peak 2395 from c13no.peaks (6.93, 0.75, 26.34 ppm; 3.57 A): 0 out of 5 assignments used, quality = 0.00: QD PHE 92 - QD1 LEU 65 far 0 92 0 - 4.0-4.6 H LEU 96 - QD1 LEU 65 far 0 100 0 - 6.5-8.6 HE22 GLN 59 - QD1 LEU 65 far 0 85 0 - 7.4-7.9 QD PHE 92 - QD1 LEU 365 far 0 92 0 - 7.6-8.5 HE22 GLN 59 - QD1 LEU 365 far 0 85 0 - 7.8-10.8 Violated in 20 structures by 0.75 A. Peak 2396 from c13no.peaks (7.03, 0.75, 26.34 ppm; 3.76 A): 0 out of 4 assignments used, quality = 0.00: QD PHE 50 - QD1 LEU 65 far 0 100 0 - 4.2-5.0 QE PHE 92 - QD1 LEU 65 far 0 76 0 - 5.6-6.2 QE PHE 92 - QD1 LEU 365 far 0 76 0 - 6.1-7.4 HD2 HIS 51 - QD1 LEU 65 far 0 97 0 - 9.6-12.1 Violated in 20 structures by 0.57 A. Peak 2397 from c13no.peaks (7.37, 0.75, 26.34 ppm; 4.04 A): 1 out of 4 assignments used, quality = 1.00: QE PHE 47 + QD1 LEU 65 OK 100 100 100 100 2.1-3.7 318=98, 319/2.1=80...(18) H GLU 67 - QD1 LEU 65 far 0 83 0 - 6.0-6.7 HZ2 TRP 72 - QD1 LEU 65 far 0 100 0 - 9.1-10.5 H TRP 72 - QD1 LEU 65 far 0 78 0 - 9.2-10.1 Violated in 0 structures by 0.00 A. Peak 2398 from c13no.peaks (7.25, 0.75, 26.34 ppm; 4.70 A increased from 4.18 A): 1 out of 2 assignments used, quality = 0.98: QD PHE 47 + QD1 LEU 65 OK 98 98 100 100 3.5-4.7 304=98, 2404/2.1=94...(15) HE21 GLN 105 - QD1 LEU 65 far 0 100 0 - 8.0-10.1 Violated in 1 structures by 0.00 A. Peak 2399 from c13no.peaks (8.14, 0.75, 26.34 ppm; 4.30 A): 1 out of 6 assignments used, quality = 0.90: H LEU 62 + QD1 LEU 65 OK 90 90 100 100 2.3-3.4 887=71, 2.9/2368=70...(17) H LEU 93 - QD1 LEU 65 far 7 100 8 - 4.1-5.1 H GLN 64 - QD1 LEU 65 far 0 99 0 - 4.4-5.3 H LEU 62 - QD1 LEU 365 far 0 90 0 - 9.3-10.0 H LEU 45 - QD1 LEU 65 far 0 71 0 - 9.3-10.6 H GLN 64 - QD1 LEU 365 far 0 99 0 - 9.7-10.5 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 3.0-3.9 936=88, 2408/2.1=68...(13) HE ARG 44 - QD1 LEU 65 far 0 95 0 - 7.9-12.0 Violated in 0 structures by 0.00 A. Peak 2401 from c13no.peaks (9.16, 0.75, 26.34 ppm; 4.14 A): 1 out of 1 assignment used, quality = 0.99: H PHE 92 + QD1 LEU 65 OK 99 99 100 100 2.2-2.9 1170=98, 3.0/2394=75...(14) Violated in 0 structures by 0.00 A. Peak 2402 from c13no.peaks (6.93, 0.60, 25.69 ppm; 4.14 A): 0 out of 5 assignments used, quality = 0.00: QD PHE 92 - QD2 LEU 65 far 0 92 0 - 5.9-6.8 H LEU 96 - QD2 LEU 65 far 0 100 0 - 7.4-9.8 QD PHE 92 - QD2 LEU 365 far 0 92 0 - 8.2-9.7 HE22 GLN 59 - QD2 LEU 65 far 0 85 0 - 8.9-9.7 HE22 GLN 59 - QD2 LEU 365 far 0 85 0 - 8.9-11.3 Violated in 20 structures by 1.86 A. Peak 2403 from c13no.peaks (7.03, 0.60, 25.69 ppm; 4.32 A increased from 3.84 A): 1 out of 4 assignments used, quality = 0.99: QD PHE 50 + QD2 LEU 65 OK 99 100 100 99 3.6-4.3 2.4/2370=69, 2.4/2014=68...(8) QE PHE 92 - QD2 LEU 365 far 0 76 0 - 6.5-8.3 QE PHE 92 - QD2 LEU 65 far 0 76 0 - 7.3-8.3 HD2 HIS 51 - QD2 LEU 65 far 0 97 0 - 9.4-11.0 Violated in 2 structures by 0.00 A. Peak 2404 from c13no.peaks (7.25, 0.60, 25.69 ppm; 3.68 A): 1 out of 2 assignments used, quality = 0.98: QD PHE 47 + QD2 LEU 65 OK 98 98 100 100 1.8-3.2 303=87, 2.2/319=68...(16) HE21 GLN 105 - QD2 LEU 65 far 0 100 0 - 9.2-11.3 Violated in 0 structures by 0.00 A. Peak 2405 from c13no.peaks (7.37, 0.60, 25.69 ppm; 3.75 A): 1 out of 4 assignments used, quality = 1.00: QE PHE 47 + QD2 LEU 65 OK 100 100 100 100 2.0-3.6 319=100, 2.2/2404=70...(19) H GLU 67 - QD2 LEU 65 far 0 83 0 - 5.0-5.7 H TRP 72 - QD2 LEU 65 far 0 78 0 - 7.8-9.1 HZ2 TRP 72 - QD2 LEU 65 far 0 100 0 - 8.5-10.7 Violated in 0 structures by 0.00 A. Peak 2406 from c13no.peaks (7.74, 0.60, 25.69 ppm; 5.50 A increased from 5.39 A): 1 out of 5 assignments used, quality = 0.82: H ALA 63 + QD2 LEU 65 OK 82 95 88 100 4.3-5.6 3.6/2369=84, 906/2.1=84...(5) H GLU 90 - QD2 LEU 65 far 0 99 0 - 6.4-7.7 H HIS 51 - QD2 LEU 65 far 0 90 0 - 6.4-7.2 H ALA 117 - QD2 LEU 365 far 0 85 0 - 7.4-10.2 H ALA 63 - QD2 LEU 365 far 0 95 0 - 9.6-11.1 Violated in 3 structures by 0.01 A. Peak 2407 from c13no.peaks (8.13, 0.60, 25.69 ppm; 5.13 A): 2 out of 4 assignments used, quality = 1.00: H GLN 64 + QD2 LEU 65 OK 99 100 100 99 3.6-5.2 181/2408=81, 180/2406=60...(6) H LEU 62 + QD2 LEU 65 OK 98 98 100 100 3.0-4.6 2399/2.1=90, 2.9/2369=85...(14) H LEU 93 - QD2 LEU 65 far 0 100 0 - 6.3-7.2 H LEU 45 - QD2 LEU 65 far 0 87 0 - 7.7-8.6 Violated in 0 structures by 0.00 A. Peak 2408 from c13no.peaks (8.64, 0.60, 25.69 ppm; 4.06 A): 1 out of 2 assignments used, quality = 0.89: H LEU 65 + QD2 LEU 65 OK 89 89 100 100 2.0-3.5 937=88, 2400/2.1=75...(12) HE ARG 44 - QD2 LEU 65 far 0 95 0 - 6.1-10.8 Violated in 0 structures by 0.00 A. Peak 2409 from c13no.peaks (9.16, 0.60, 25.69 ppm; 5.19 A): 1 out of 1 assignment used, quality = 0.89: H PHE 92 + QD2 LEU 65 OK 89 99 90 100 4.1-5.3 1170/2.1=98, 1171=92...(12) Violated in 4 structures by 0.03 A. Peak 2410 from c13no.peaks (1.86, 1.59, 30.54 ppm; 3.21 A): 1 out of 5 assignments used, quality = 1.00: QB ARG 66 + QG ARG 66 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LYS 80 - QG ARG 66 far 0 92 0 - 4.4-6.9 QB ARG 66 - QG ARG 366 far 0 100 0 - 8.6-10.2 HG2 GLN 91 - QG ARG 66 far 0 83 0 - 8.7-10.9 HB3 PRO 109 - QG ARG 366 far 0 63 0 - 9.0-11.3 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 4 assignments used, quality = 0.97: QG2 VAL 88 + QG ARG 66 OK 97 100 98 100 3.5-4.5 3144=98, 3145/2.1=96...(12) QG2 VAL 88 - QG ARG 366 far 0 100 0 - 7.3-8.9 QG1 VAL 119 - QG ARG 366 far 0 78 0 - 9.4-13.4 Violated in 4 structures by 0.01 A. Peak 2412 from c13no.peaks (0.90, 1.59, 30.54 ppm; 5.47 A increased from 4.60 A): 1 out of 7 assignments used, quality = 1.00: QG1 VAL 88 + QG ARG 66 OK 100 100 100 100 4.1-5.5 8199/2.1=98, 2.1/2411=95...(13) QG1 VAL 88 - QG ARG 366 far 0 100 0 - 5.9-8.3 QD2 LEU 86 - QG ARG 366 far 0 92 0 - 8.3-10.6 QD2 LEU 86 - QG ARG 66 far 0 92 0 - 8.3-9.9 QD2 LEU 118 - QG ARG 366 far 0 97 0 - 9.5-11.5 QG2 VAL 77 - QG ARG 66 far 0 85 0 - 9.8-11.7 Violated in 1 structures by 0.00 A. Peak 2413 from c13no.peaks (0.75, 1.59, 30.54 ppm; 5.28 A): 1 out of 7 assignments used, quality = 0.88: QD1 LEU 84 + QG ARG 66 OK 88 96 93 99 3.5-5.4 2427/2.1=84, 2431/3.4=84...(4) QD1 LEU 87 - QG ARG 66 far 0 96 0 - 5.5-7.1 QD1 LEU 65 - QG ARG 66 far 0 100 0 - 5.6-7.1 QD2 LEU 89 - QG ARG 366 far 0 93 0 - 7.3-9.7 QD1 LEU 65 - QG ARG 366 far 0 100 0 - 8.4-11.6 QD2 LEU 89 - QG ARG 66 far 0 93 0 - 9.5-10.8 Violated in 4 structures by 0.01 A. Peak 2415 from c13no.peaks (3.04, 1.59, 30.54 ppm; 4.45 A): 1 out of 5 assignments used, quality = 1.00: HD3 ARG 66 + QG ARG 66 OK 100 100 100 100 2.1-2.3 2.5=100 HB3 PHE 92 - QG ARG 66 far 0 97 0 - 7.4-10.8 HB3 PHE 92 - QG ARG 366 far 0 97 0 - 7.9-11.2 HB3 PHE 47 - QG ARG 66 far 0 99 0 - 8.1-10.7 HD3 ARG 66 - QG ARG 366 far 0 100 0 - 9.2-11.8 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 6 assignments used, quality = 1.00: HD2 ARG 66 + QG ARG 66 OK 100 100 100 100 2.3-2.5 2.5=100 HA CYS 69 - QG ARG 66 far 0 73 0 - 7.3-7.8 HE2 LYS 80 - QG ARG 66 far 0 97 0 - 7.5-10.0 HB2 PHE 92 - QG ARG 366 far 0 97 0 - 8.6-11.8 HD2 ARG 66 - QG ARG 366 far 0 100 0 - 8.8-10.6 HB2 PHE 92 - QG ARG 66 far 0 97 0 - 8.9-11.2 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 8 assignments used, quality = 1.00: HA ARG 66 + QG ARG 66 OK 100 100 100 100 2.7-3.3 3.4=100 HA GLU 113 - QG ARG 366 far 7 100 8 - 3.9-7.0 HA LEU 62 - QG ARG 66 far 0 78 0 - 5.0-7.4 HD3 PRO 112 - QG ARG 366 far 0 100 0 - 5.8-8.5 HA LYS 80 - QG ARG 66 far 0 95 0 - 5.9-8.4 HD3 PRO 112 - QG ARG 66 far 0 100 0 - 8.0-10.0 HA LEU 62 - QG ARG 366 far 0 78 0 - 8.7-12.0 HA2 GLY 110 - QG ARG 366 far 0 90 0 - 9.8-11.8 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 6 assignments used, quality = 0.87: HA ALA 63 + QG ARG 66 OK 70 100 78 90 2.7-5.9 2319/942=64, 2422/2.5=52 HA GLN 64 + QG ARG 66 OK 57 76 83 91 2.9-5.5 214/4.0=69, 213/942=31...(7) HA GLU 85 - QG ARG 66 far 0 73 0 - 5.5-7.0 HA GLU 114 - QG ARG 366 far 0 97 0 - 7.5-9.8 HA ALA 63 - QG ARG 366 far 0 100 0 - 7.7-10.9 HA GLU 85 - QG ARG 366 far 0 73 0 - 7.7-9.7 Violated in 1 structures by 0.00 A. Peak 2419 from c13no.peaks (1.86, 3.04, 43.48 ppm; 3.38 A): 1 out of 5 assignments used, quality = 1.00: QB ARG 66 + HD3 ARG 66 OK 100 100 100 100 2.5-3.3 3.2=100 HB2 LYS 80 - HD3 ARG 66 far 0 92 0 - 6.3-9.1 QB ARG 66 - HD3 ARG 366 far 0 100 0 - 8.2-10.3 HB3 PRO 109 - HD3 ARG 366 far 0 63 0 - 9.0-11.3 HB2 LYS 80 - HD2 ARG 78 far 0 60 0 - 9.7-10.3 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 6 assignments used, quality = 1.00: QG ARG 66 + HD3 ARG 66 OK 100 100 100 100 2.1-2.3 2.5=100 HG2 LYS 80 - HD3 ARG 66 far 0 60 0 - 7.9-11.5 HG2 LYS 80 - HD2 ARG 78 far 0 35 0 - 8.7-11.0 QG ARG 66 - HD3 ARG 366 far 0 100 0 - 9.2-11.8 QG ARG 74 - HD2 ARG 78 far 0 68 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 2421 from c13no.peaks (4.10, 3.04, 43.48 ppm; 5.49 A increased from 4.88 A): 2 out of 7 assignments used, quality = 0.93: HA ALA 63 + HD3 ARG 66 OK 87 100 95 91 3.4-5.6 2422/1.8=67...(3) HA GLN 64 + HD3 ARG 66 OK 44 87 60 85 3.8-6.4 214/2434=60, 2418/2.5=37...(4) HA GLU 85 - HD3 ARG 366 far 0 60 0 - 6.4-8.9 HA GLU 85 - HD3 ARG 66 far 0 60 0 - 6.9-8.4 HA ALA 63 - HD3 ARG 366 far 0 100 0 - 7.9-11.7 HA GLU 114 - HD3 ARG 366 far 0 92 0 - 8.1-10.5 HA ARG 74 - HD2 ARG 78 far 0 34 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 2422 from c13no.peaks (4.10, 3.09, 43.48 ppm; 5.43 A increased from 4.82 A): 2 out of 7 assignments used, quality = 0.90: HA ALA 63 + HD2 ARG 66 OK 88 100 100 88 3.9-5.3 2421/1.8=53, 2319/940=53 HA GLN 64 + HD2 ARG 66 OK 21 87 28 87 4.6-7.2 214/2436=60, 2418/2.5=36...(4) HA GLU 85 - HD2 ARG 66 far 2 60 3 - 5.5-7.0 HA GLU 85 - HD2 ARG 366 far 0 60 0 - 6.5-8.4 HA ALA 63 - HD2 ARG 366 far 0 100 0 - 6.8-10.8 HA GLU 114 - HD2 ARG 366 far 0 92 0 - 9.4-12.0 HA ARG 74 - HD2 ARG 78 far 0 32 0 - 9.7-11.2 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 5 assignments used, quality = 1.00: QB ARG 66 + HD2 ARG 66 OK 100 100 100 100 2.0-2.4 3.2=100 HB2 LYS 80 - HD2 ARG 66 far 0 92 0 - 5.9-8.0 QB ARG 66 - HD2 ARG 366 far 0 100 0 - 7.4-9.2 HB2 LYS 80 - HD2 ARG 78 far 0 57 0 - 9.7-10.3 HB2 LYS 80 - HD2 ARG 366 far 0 92 0 - 9.8-13.9 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 6 assignments used, quality = 1.00: QG ARG 66 + HD2 ARG 66 OK 100 100 100 100 2.3-2.5 2.5=100 HG2 LYS 80 - HD2 ARG 66 far 0 60 0 - 7.7-10.8 HG2 LYS 80 - HD2 ARG 78 far 0 34 0 - 8.7-11.0 QG ARG 66 - HD2 ARG 366 far 0 100 0 - 8.8-10.6 QG ARG 74 - HD2 ARG 78 far 0 66 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 2425 from c13no.peaks (1.12, 1.86, 30.54 ppm; 3.76 A): 1 out of 4 assignments used, quality = 1.00: QG2 VAL 88 + QB ARG 66 OK 100 100 100 100 1.9-3.0 3145=94, 8234/2.5=78...(15) QG2 VAL 88 - QB ARG 366 far 0 100 0 - 6.9-8.6 QG1 VAL 119 - QB ARG 366 far 0 78 0 - 9.8-14.2 Violated in 0 structures by 0.00 A. Peak 2426 from c13no.peaks (0.90, 1.86, 30.54 ppm; 4.34 A increased from 3.86 A): 1 out of 7 assignments used, quality = 1.00: QG1 VAL 88 + QB ARG 66 OK 100 100 100 100 2.9-4.2 8199=92, 2.1/3145=90...(18) QG1 VAL 88 - QB ARG 366 far 0 100 0 - 5.9-8.0 QD2 LEU 86 - QB ARG 66 far 0 92 0 - 7.1-8.6 QD2 LEU 86 - QB ARG 366 far 0 92 0 - 9.0-10.6 QG2 VAL 77 - QB ARG 66 far 0 85 0 - 9.7-11.2 QD2 LEU 118 - QB ARG 366 far 0 97 0 - 9.8-13.0 Violated in 0 structures by 0.00 A. Peak 2427 from c13no.peaks (0.75, 1.86, 30.54 ppm; 4.96 A increased from 4.41 A): 1 out of 7 assignments used, quality = 0.90: QD1 LEU 84 + QB ARG 66 OK 90 96 95 99 3.4-5.0 2431/2.5=88, 2413/2.1=70...(4) QD1 LEU 87 - QB ARG 66 far 5 96 5 - 5.0-6.5 QD1 LEU 65 - QB ARG 66 far 0 100 0 - 5.2-5.8 QD2 LEU 89 - QB ARG 366 far 0 93 0 - 7.4-10.4 QD2 LEU 89 - QB ARG 66 far 0 93 0 - 8.2-9.6 QD1 LEU 65 - QB ARG 366 far 0 100 0 - 8.4-11.3 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 5 assignments used, quality = 1.00: HD3 ARG 66 + QB ARG 66 OK 100 100 100 100 2.5-3.3 3.2=100 HB3 PHE 92 - QB ARG 66 far 0 97 0 - 6.6-9.6 HB3 PHE 92 - QB ARG 366 far 0 97 0 - 8.1-11.4 HD3 ARG 66 - QB ARG 366 far 0 100 0 - 8.2-10.3 HB3 PHE 47 - QB ARG 66 far 0 99 0 - 8.3-10.6 Violated in 0 structures by 0.00 A. Peak 2429 from c13no.peaks (1.12, 3.80, 60.81 ppm; 3.40 A): 1 out of 6 assignments used, quality = 1.00: QG2 VAL 88 + HA ARG 66 OK 100 100 100 100 1.9-2.8 8234=99, 3145/2.5=64...(15) QG2 VAL 88 - HA GLU 413 far 0 57 0 - 6.1-9.1 QG1 VAL 119 - HA GLU 113 far 0 38 0 - 7.1-8.6 QG2 VAL 88 - HA GLU 113 far 0 57 0 - 8.3-9.7 QG2 VAL 88 - HA ARG 366 far 0 100 0 - 9.6-11.3 Violated in 0 structures by 0.00 A. Peak 2430 from c13no.peaks (0.90, 3.80, 60.81 ppm; 5.10 A increased from 4.08 A): 1 out of 10 assignments used, quality = 1.00: QG1 VAL 88 + HA ARG 66 OK 100 100 100 100 3.9-4.9 2.1/2429=100...(17) QG1 VAL 88 - HA GLU 413 far 0 58 0 - 6.3-7.6 QG1 VAL 88 - HA GLU 113 far 0 58 0 - 6.6-7.3 QD2 LEU 118 - HA GLU 113 far 0 53 0 - 7.0-7.3 QD2 LEU 86 - HA ARG 66 far 0 92 0 - 7.0-8.6 QD1 LEU 118 - HA GLU 113 far 0 31 0 - 7.7-8.2 QG1 VAL 88 - HA ARG 366 far 0 100 0 - 8.5-10.5 QD2 LEU 86 - HA GLU 113 far 0 48 0 - 9.9-10.8 QG2 VAL 77 - HA ARG 66 far 0 85 0 - 10.0-10.9 Violated in 1 structures by 0.00 A. Peak 2431 from c13no.peaks (0.75, 3.80, 60.81 ppm; 3.99 A): 1 out of 9 assignments used, quality = 0.81: QD1 LEU 84 + HA ARG 66 OK 81 96 93 92 2.8-4.1 2427/2.5=46, 2413/3.4=36...(7) QD1 LEU 87 - HA ARG 66 far 2 96 3 - 4.0-5.5 QD1 LEU 65 - HA ARG 66 far 0 100 0 - 5.6-5.9 QD2 LEU 89 - HA GLU 113 far 0 49 0 - 6.0-6.8 QD1 LEU 65 - HA GLU 413 far 0 58 0 - 6.5-7.8 QD1 LEU 65 - HA GLU 113 far 0 58 0 - 8.8-9.7 QD2 LEU 89 - HA ARG 66 far 0 93 0 - 8.8-10.0 QD1 LEU 84 - HA GLU 413 far 0 51 0 - 9.0-12.2 Violated in 2 structures by 0.01 A. Peak 2432 from c13no.peaks (7.39, 1.59, 30.54 ppm; 5.06 A): 1 out of 2 assignments used, quality = 1.00: H GLU 67 + QG ARG 66 OK 100 100 100 100 2.0-2.9 4.0=100 QE PHE 47 - QG ARG 66 far 0 87 0 - 5.8-6.8 Violated in 0 structures by 0.00 A. Peak 2433 from c13no.peaks (6.85, 3.04, 43.48 ppm; 5.49 A): 0 out of 1 assignment used, quality = 0.00: HE22 GLN 64 - HD3 ARG 66 far 0 89 0 - 9.9-11.8 Violated in 20 structures by 5.17 A. Peak 2434 from c13no.peaks (7.40, 3.04, 43.48 ppm; 5.47 A): 1 out of 2 assignments used, quality = 0.98: H GLU 67 + HD3 ARG 66 OK 98 98 100 100 4.2-5.0 952/3.2=93, 949/1.8=84...(7) QE PHE 47 - HD3 ARG 66 far 0 63 0 - 8.1-9.3 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 0 assignments used, quality = 0.00: Peak 2436 from c13no.peaks (7.39, 3.09, 43.48 ppm; 5.47 A): 1 out of 2 assignments used, quality = 1.00: H GLU 67 + HD2 ARG 66 OK 100 100 100 100 4.5-5.3 952/3.2=95, 949=89...(9) QE PHE 47 - HD2 ARG 66 far 0 76 0 - 7.8-9.1 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 3 assignments used, quality = 1.00: H GLU 67 + QB ARG 66 OK 100 100 100 100 2.6-3.5 3.9=100 QE PHE 47 - QB ARG 66 far 0 76 0 - 5.2-6.3 HH2 TRP 72 - QB ARG 66 far 0 99 0 - 9.2-10.9 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 5 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 29 76 43 91 4.0-5.2 3164/8234=56...(7) H GLU 67 - HA GLU 413 far 6 57 10 - 4.4-8.1 HH2 TRP 72 - HA ARG 66 far 0 99 0 - 8.2-10.0 QE PHE 47 - HA GLU 413 far 0 37 0 - 8.4-10.5 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 = 0.87: H ARG 66 + HD3 ARG 66 OK 87 100 88 100 3.8-5.2 941/3.2=95, 942/2.5=92...(10) H GLU 81 - HD3 ARG 66 far 0 65 0 - 7.6-10.2 H GLU 81 - HD2 ARG 78 far 0 39 0 - 9.0-9.6 H GLU 81 - HD3 ARG 366 far 0 65 0 - 9.1-13.1 H ARG 66 - HD3 ARG 366 far 0 100 0 - 9.8-13.1 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 66 far 0 57 0 - 8.0-9.1 H VAL 88 - HD3 ARG 366 far 0 57 0 - 9.2-12.2 Violated in 20 structures by 3.33 A. Peak 2441 from c13no.peaks (8.69, 3.09, 43.48 ppm; 4.96 A): 1 out of 5 assignments used, quality = 0.95: H ARG 66 + HD2 ARG 66 OK 95 97 98 100 3.7-4.9 941/3.2=92, 942/2.5=89...(9) H GLU 81 - HD2 ARG 66 far 0 78 0 - 6.5-8.6 H GLU 81 - HD2 ARG 366 far 0 78 0 - 8.0-12.4 H GLU 81 - HD2 ARG 78 far 0 46 0 - 9.0-9.6 H ARG 66 - HD2 ARG 366 far 0 97 0 - 9.2-12.0 Violated in 0 structures by 0.00 A. Peak 2442 from c13no.peaks (9.00, 3.09, 43.48 ppm; 5.24 A): 0 out of 0 assignments used, quality = 0.00: Peak 2443 from c13no.peaks (8.69, 1.59, 30.54 ppm; 4.35 A): 1 out of 3 assignments used, quality = 0.97: H ARG 66 + QG ARG 66 OK 97 97 100 100 2.2-3.8 4.3=100 H GLU 81 - QG ARG 66 far 0 78 0 - 6.3-8.8 H GLU 81 - QG ARG 366 far 0 78 0 - 9.4-13.1 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 3 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 - 4.6-7.4 H GLU 81 - HA ARG 66 far 0 78 0 - 7.9-9.0 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): 1 out of 5 assignments used, quality = 0.47: H ALA 116 + HA GLU 113 OK 47 48 100 98 3.9-4.4 2.9/1623=65, 544/3.0=46...(8) H LEU 68 - HA ARG 66 far 17 99 18 - 4.4-4.8 H LEU 89 - HA ARG 66 far 0 95 0 - 5.8-7.2 H LEU 68 - HA GLU 413 far 0 55 0 - 5.9-9.1 H LEU 89 - HA GLU 113 far 0 50 0 - 9.0-9.9 Violated in 2 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 2.1-2.4 3.3=100 H GLU 81 - QB ARG 66 far 0 78 0 - 6.1-8.1 H GLU 81 - QB ARG 366 far 0 78 0 - 8.5-12.7 H ARG 66 - QB ARG 366 far 0 97 0 - 9.7-11.6 Violated in 0 structures by 0.00 A. Peak 2448 from c13no.peaks (8.99, 1.86, 30.54 ppm; 5.49 A increased from 4.88 A): 1 out of 1 assignment used, quality = 0.51: H VAL 88 + QB ARG 66 OK 51 57 93 97 4.3-5.6 4.0/3145=84, 4.0/2426=75 Violated in 4 structures by 0.02 A. Peak 2449 from c13no.peaks (2.38, 2.25, 35.40 ppm; 2.42 A): 1 out of 2 assignments used, quality = 1.00: HG2 GLU 67 + HG3 GLU 67 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLU 114 - HG3 GLU 367 far 0 92 0 - 7.3-11.0 Violated in 0 structures by 0.00 A. Peak 2450 from c13no.peaks (2.12, 2.25, 35.40 ppm; 2.87 A): 1 out of 5 assignments used, quality = 1.00: QB GLU 67 + HG3 GLU 67 OK 100 100 100 100 2.2-2.4 2.5=100 HB3 GLN 64 - HG3 GLU 67 far 0 85 0 - 4.5-5.6 QB GLN 71 - HG3 GLU 67 far 0 85 0 - 5.0-5.8 QB GLU 114 - HG3 GLU 367 far 0 99 0 - 7.5-11.1 HB2 PRO 112 - HG3 GLU 367 far 0 73 0 - 9.3-12.6 Violated in 0 structures by 0.00 A. Peak 2451 from c13no.peaks (0.97, 2.25, 35.40 ppm; 5.04 A): 1 out of 2 assignments used, quality = 0.97: QD2 LEU 68 + HG3 GLU 67 OK 97 99 98 100 1.9-5.1 2457/1.8=82, 281/268=61...(9) HG LEU 65 - HG3 GLU 67 far 0 100 0 - 8.0-9.3 Violated in 1 structures by 0.01 A. Peak 2452 from c13no.peaks (2.71, 2.25, 35.40 ppm; 4.54 A): 1 out of 3 assignments used, quality = 0.97: HG2 GLN 71 + HG3 GLU 67 OK 97 99 100 98 3.8-4.6 3.5/270=69, 3.5/268=66...(6) HG2 GLN 64 - HG3 GLU 67 far 0 93 0 - 7.0-8.0 HA ARG 44 - HG3 GLU 67 far 0 81 0 - 9.1-11.1 Violated in 4 structures by 0.01 A. Peak 2453 from c13no.peaks (4.12, 2.25, 35.40 ppm; 5.50 A increased from 4.41 A): 1 out of 4 assignments used, quality = 1.00: HA GLN 64 + HG3 GLU 67 OK 100 100 100 100 4.1-5.4 2454/1.8=98, 214/2468=82...(4) HA ALA 63 - HG3 GLU 67 far 0 87 0 - 8.0-9.8 HD2 PRO 112 - HG3 GLU 367 far 0 93 0 - 8.9-11.9 HA ARG 74 - HG3 GLU 67 far 0 95 0 - 9.4-10.3 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 4 assignments used, quality = 0.91: HA GLN 64 + HG2 GLU 67 OK 91 100 100 91 2.6-3.9 214/950=61, 2453/1.8=49...(5) HA ALA 63 - HG2 GLU 67 far 0 76 0 - 6.3-8.2 HD2 PRO 112 - HG2 GLU 367 far 0 98 0 - 7.6-10.7 HA PHE 50 - HG2 GLU 67 far 0 89 0 - 9.2-12.4 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 3 assignments used, quality = 0.00: HG2 GLN 71 - HG2 GLU 67 far 0 99 0 - 4.9-5.9 HG2 GLN 64 - HG2 GLU 67 far 0 93 0 - 5.5-6.4 HA ARG 44 - HG2 GLU 67 far 0 81 0 - 8.9-10.7 Violated in 20 structures by 0.70 A. Peak 2456 from c13no.peaks (1.57, 2.37, 35.40 ppm; 5.21 A increased from 4.63 A): 1 out of 3 assignments used, quality = 0.89: QG ARG 66 + HG2 GLU 67 OK 89 89 100 100 3.7-5.2 2462/2.5=97, 4.0/950=79...(5) QB ALA 63 - HG2 GLU 67 far 0 71 0 - 5.6-7.1 QG ARG 74 - HG2 GLU 67 far 0 96 0 - 10.0-11.2 Violated in 1 structures by 0.00 A. Peak 2457 from c13no.peaks (0.97, 2.37, 35.40 ppm; 4.95 A): 1 out of 2 assignments used, quality = 0.96: QD2 LEU 68 + HG2 GLU 67 OK 96 99 98 100 1.9-5.0 2451/1.8=78, 2.1/2458=68...(8) HG LEU 65 - HG2 GLU 67 far 0 100 0 - 6.7-7.8 Violated in 3 structures by 0.01 A. Peak 2458 from c13no.peaks (1.06, 2.37, 35.40 ppm; 5.37 A): 1 out of 1 assignment used, quality = 0.93: QD1 LEU 68 + HG2 GLU 67 OK 93 93 100 99 2.3-5.1 2.1/2457=86, ~2451=65...(5) 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 3 assignments used, quality = 0.82: QG ARG 66 + HG3 GLU 67 OK 82 89 93 100 4.8-5.6 2462/2.5=99, 2456/1.8=88...(5) QB ALA 63 - HG3 GLU 67 far 0 71 0 - 7.0-8.4 QG ARG 74 - HG3 GLU 67 far 0 96 0 - 9.2-10.3 Violated in 3 structures by 0.01 A. Peak 2460 from c13no.peaks (2.38, 2.12, 29.25 ppm; 2.59 A): 2 out of 13 assignments used, quality = 1.00: HG2 GLU 67 + QB GLU 67 OK 100 100 100 100 2.3-2.4 2.5=100 HG3 GLU 60 + HB2 GLU 60 OK 21 76 33 87 2.2-3.0 3.0=64, 2226/3.0=21...(9) HG2 GLU 67 - HB3 GLN 64 far 0 68 0 - 3.0-4.3 HB2 PRO 58 - HB2 GLU 360 far 0 82 0 - 5.3-7.1 HG2 GLU 114 - QB GLU 367 far 0 92 0 - 5.4-9.0 HB2 PRO 58 - HB2 GLU 60 far 0 82 0 - 6.0-7.2 HG2 GLU 114 - HB3 GLN 364 far 0 57 0 - 6.4-8.8 HG3 GLU 60 - HB3 GLN 64 far 0 48 0 - 6.5-8.3 HG2 GLU 85 - QB GLU 367 far 0 92 0 - 8.1-10.6 HG2 GLU 85 - QB GLU 67 far 0 92 0 - 9.6-11.3 HG3 GLU 60 - QB GLU 67 far 0 81 0 - 9.8-12.2 HG2 GLU 85 - HB3 GLN 364 far 0 57 0 - 9.8-14.3 HG3 GLU 60 - HB2 GLU 360 far 0 76 0 - 9.9-12.5 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 16 assignments used, quality = 1.00: HG3 GLU 67 + QB GLU 67 OK 100 100 100 100 2.2-2.4 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 0 97 0 - 3.7-5.4 HG3 GLU 114 - QB GLU 367 far 0 96 0 - 4.3-8.6 HG3 GLU 67 - HB3 GLN 64 far 0 67 0 - 4.5-5.6 HB2 GLN 64 - QB GLU 67 far 0 71 0 - 4.5-6.1 HG3 GLU 114 - HB3 GLN 364 far 0 61 0 - 5.5-8.3 HB VAL 119 - HB2 GLU 360 far 0 91 0 - 5.5-8.9 HG2 PRO 58 - HB2 GLU 60 far 0 97 0 - 5.7-7.2 HB2 GLN 64 - HB2 GLU 60 far 0 66 0 - 6.3-8.7 HG3 GLU 85 - QB GLU 367 far 0 100 0 - 7.6-10.9 HB2 LEU 89 - QB GLU 367 far 0 99 0 - 8.7-11.8 HB VAL 119 - HB3 GLN 364 far 0 61 0 - 9.0-14.9 HG3 GLU 85 - QB GLU 67 far 0 100 0 - 9.5-12.4 HB2 LEU 89 - HB3 GLN 364 far 0 65 0 - 9.7-13.0 HG3 GLU 85 - HB3 GLN 364 far 0 68 0 - 9.8-14.8 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 9 assignments used, quality = 0.81: QG ARG 66 + QB GLU 67 OK 81 89 100 91 2.5-3.1 4.0/951=51, 2456/2.5=33...(8) QB ALA 63 - HB3 GLN 64 far 0 41 0 - 4.3-4.8 QG ARG 66 - HB3 GLN 64 far 0 54 0 - 4.8-7.3 QB ALA 63 - QB GLU 67 far 0 71 0 - 4.9-6.9 QB ALA 63 - HB2 GLU 60 far 0 66 0 - 5.0-6.1 QG ARG 74 - QB GLU 67 far 0 96 0 - 8.2-9.6 QB ALA 63 - HB2 GLU 360 far 0 66 0 - 8.6-10.6 HG12 ILE 100 - HB2 GLU 360 far 0 97 0 - 9.7-12.1 Violated in 0 structures by 0.00 A. Peak 2463 from c13no.peaks (0.97, 2.12, 29.25 ppm; 4.06 A): 1 out of 12 assignments used, quality = 0.27: QD2 LEU 68 + QB GLU 67 OK 27 99 28 99 3.6-6.0 956/951=52, 2457/2.5=48...(10) QD2 LEU 68 - HB3 GLN 64 poor 17 66 38 69 3.0-5.9 2.1/2464=43, ~2497=31, ~2499=22 QG2 VAL 119 - HB2 GLU 360 lone 0 95 33 0 3.7-5.4 HG LEU 65 - HB3 GLN 64 far 0 68 0 - 5.2-8.1 HG LEU 65 - QB GLU 67 far 0 100 0 - 6.7-8.6 HG LEU 65 - HB2 GLU 60 far 0 98 0 - 6.8-10.1 QG2 VAL 119 - HB3 GLN 364 far 0 65 0 - 7.3-10.6 QD2 LEU 68 - HB2 GLU 60 far 0 96 0 - 8.5-10.5 QG2 VAL 119 - QB GLU 367 far 0 99 0 - 9.3-13.6 QD2 LEU 87 - QB GLU 67 far 0 71 0 - 9.3-10.0 QG2 VAL 119 - HB2 GLU 60 far 0 95 0 - 9.4-10.5 Violated in 18 structures by 1.20 A. Peak 2464 from c13no.peaks (1.05, 2.12, 29.25 ppm; 4.58 A increased from 4.31 A): 2 out of 4 assignments used, quality = 0.67: QD1 LEU 68 + HB3 GLN 64 OK 57 67 90 95 2.1-4.8 2497/3.0=61, 2513/3.6=46...(6) QD1 LEU 68 + QB GLU 67 OK 22 100 23 99 4.0-6.4 971/4.0=61, 2.1/2463=52...(9) QD1 LEU 68 - HB2 GLU 60 far 0 97 0 - 6.4-8.1 Violated in 2 structures by 0.01 A. Peak 2465 from c13no.peaks (1.30, 2.12, 29.25 ppm; 3.88 A): 1 out of 11 assignments used, quality = 0.87: QG2 THR 56 + HB2 GLU 60 OK 87 90 98 99 2.8-4.0 1767/1.8=79, 2229/3.0=58...(8) HG3 GLN 91 - HB2 GLU 60 far 0 84 0 - 7.7-11.3 HB3 LEU 62 - HB2 GLU 60 far 0 82 0 - 7.8-8.7 HB3 LEU 62 - HB2 GLU 360 far 0 82 0 - 8.0-10.5 QG2 THR 56 - HB3 GLN 64 far 0 60 0 - 8.1-9.3 HG3 GLN 91 - HB3 GLN 64 far 0 54 0 - 8.8-11.0 HB3 LEU 62 - QB GLU 67 far 0 87 0 - 8.9-10.7 HB3 LEU 62 - HB3 GLN 64 far 0 53 0 - 9.1-9.7 QG2 THR 56 - HB2 GLU 360 far 0 90 0 - 9.8-11.1 HG3 GLN 91 - QB GLU 67 far 0 89 0 - 9.8-11.3 Violated in 1 structures by 0.01 A. Peak 2466 from c13no.peaks (4.12, 2.12, 29.25 ppm; 3.17 A): 1 out of 13 assignments used, quality = 0.67: HA GLN 64 + HB3 GLN 64 OK 67 67 100 100 2.2-2.3 3.0=100 HA GLN 64 - QB GLU 67 poor 17 100 25 68 2.5-4.3 214/951=40, 2454/2.5=35 HA TYR 52 - HB2 GLU 60 far 0 71 0 - 4.1-6.2 HA PHE 50 - HB2 GLU 60 far 0 84 0 - 5.3-7.2 HA ALA 63 - QB GLU 67 far 0 76 0 - 5.3-7.7 HA PHE 50 - HB3 GLN 64 far 0 54 0 - 5.6-10.8 HD2 PRO 112 - QB GLU 367 far 0 98 0 - 5.9-9.0 HA ALA 63 - HB3 GLN 64 far 0 44 0 - 6.1-6.6 HD2 PRO 112 - HB3 GLN 364 far 0 64 0 - 7.6-9.9 HA GLN 64 - HB2 GLU 60 far 0 97 0 - 7.9-9.8 HA ALA 63 - HB2 GLU 60 far 0 71 0 - 8.0-8.9 HA ARG 74 - QB GLU 67 far 0 99 0 - 8.1-9.1 HA PHE 50 - QB GLU 67 far 0 89 0 - 10.0-13.4 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 2.6-3.9 268=100, 1.7/270=96...(7) Violated in 0 structures by 0.00 A. Peak 2468 from c13no.peaks (7.39, 2.25, 35.40 ppm; 4.10 A): 1 out of 2 assignments used, quality = 0.90: H GLU 67 + HG3 GLU 67 OK 90 100 90 100 3.4-4.2 951/2.5=89, 950/1.8=86...(11) QE PHE 47 - HG3 GLU 67 far 0 81 0 - 7.2-8.6 Violated in 4 structures by 0.01 A. Peak 2469 from c13no.peaks (7.86, 2.25, 35.40 ppm; 4.27 A): 1 out of 2 assignments used, quality = 1.00: HE21 GLN 71 + HG3 GLU 67 OK 100 100 100 100 2.2-2.9 270=100, 1.7/268=84...(7) H ALA 43 - HG3 GLU 67 far 0 100 0 - 8.7-12.6 Violated in 0 structures by 0.00 A. Peak 2471 from c13no.peaks (6.73, 2.37, 35.40 ppm; 5.29 A increased from 4.46 A): 1 out of 1 assignment used, quality = 1.00: HE22 GLN 71 + HG2 GLU 67 OK 100 100 100 100 4.1-5.1 268/1.8=99, 1.7/2473=97...(7) Violated in 0 structures by 0.00 A. Peak 2472 from c13no.peaks (7.39, 2.37, 35.40 ppm; 4.04 A): 1 out of 2 assignments used, quality = 0.99: H GLU 67 + HG2 GLU 67 OK 99 99 100 100 2.2-3.4 950=99, 951/2.5=86...(10) QE PHE 47 - HG2 GLU 67 far 0 65 0 - 6.4-7.4 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 2 assignments used, quality = 1.00: HE21 GLN 71 + HG2 GLU 67 OK 100 100 100 100 3.5-4.1 270/1.8=89, ~268=61...(7) H ALA 43 - HG2 GLU 67 far 0 99 0 - 9.2-12.8 Violated in 0 structures by 0.00 A. Peak 2475 from c13no.peaks (7.39, 4.21, 59.21 ppm; 3.65 A): 1 out of 2 assignments used, quality = 0.99: H GLU 67 + HA GLU 67 OK 99 99 100 100 2.9-2.9 3.0=100 QE PHE 47 - HA GLU 67 far 0 65 0 - 6.8-7.9 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 2 assignments used, quality = 0.99: H LEU 68 + HG3 GLU 67 OK 99 99 100 100 2.4-3.5 973/2.5=95, 2477/1.8=80...(5) H ALA 116 - HG3 GLU 367 far 0 92 0 - 9.5-13.5 Violated in 0 structures by 0.00 A. Peak 2477 from c13no.peaks (8.53, 2.37, 35.40 ppm; 4.80 A): 1 out of 2 assignments used, quality = 0.83: H LEU 68 + HG2 GLU 67 OK 83 83 100 100 2.1-2.4 217/950=78, 973/2.5=75...(6) H ALA 116 - HG2 GLU 367 far 0 65 0 - 8.1-12.2 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 1 assignment used, quality = 0.69: H LEU 65 + HG2 GLU 67 OK 69 90 95 81 5.0-5.7 3.6/2454=81 Violated in 1 structures by 0.01 A. Peak 2479 from c13no.peaks (7.38, 2.12, 29.25 ppm; 3.17 A): 1 out of 4 assignments used, quality = 1.00: H GLU 67 + QB GLU 67 OK 100 100 100 100 2.1-2.5 951=100, 950/2.5=47...(12) H GLU 67 - HB3 GLN 64 far 0 67 0 - 4.5-5.2 QE PHE 47 - QB GLU 67 far 0 92 0 - 6.4-7.6 QE PHE 47 - HB3 GLN 64 far 0 57 0 - 7.1-8.7 Violated in 0 structures by 0.00 A. Peak 2481 from c13no.peaks (8.32, 4.21, 59.21 ppm; 4.89 A increased from 4.35 A): 1 out of 4 assignments used, quality = 0.86: H GLN 71 + HA GLU 67 OK 86 89 98 99 4.0-4.9 220=76, 222/196=59...(7) H ARG 74 - HA GLU 67 far 0 71 0 - 7.3-8.2 H TYR 52 - HA GLU 60 far 0 49 0 - 7.7-8.8 H TYR 52 - HA GLU 360 far 0 49 0 - 9.1-12.5 Violated in 1 structures by 0.00 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 - 5.0-6.0 H ARG 74 - QB GLU 67 far 0 83 0 - 8.4-9.2 H GLN 71 - HB3 GLN 64 far 0 46 0 - 8.7-10.3 Violated in 20 structures by 1.19 A. Peak 2483 from c13no.peaks (3.25, 0.97, 22.78 ppm; 3.41 A): 1 out of 5 assignments used, quality = 0.28: HB2 PHE 47 + QD2 LEU 68 OK 28 68 43 98 2.3-5.9 3.0/2487=39, 2.4/2530=39...(13) QD ARG 46 - QD2 LEU 68 far 2 99 3 - 3.5-6.2 HD2 ARG 70 - QD2 LEU 68 far 0 85 0 - 5.5-6.8 HB2 PHE 50 - QD2 LEU 68 far 0 96 0 - 6.0-7.0 HA LEU 73 - QD2 LEU 68 far 0 96 0 - 8.7-10.4 Violated in 12 structures by 0.33 A. Peak 2484 from c13no.peaks (3.26, 1.05, 26.34 ppm; 4.68 A increased from 3.94 A): 2 out of 4 assignments used, quality = 1.00: HB2 PHE 50 + QD1 LEU 68 OK 97 100 98 100 3.7-4.7 2013=100, 1.8/2498=59...(4) HB2 PHE 47 + QD1 LEU 68 OK 83 97 85 100 2.2-5.4 2.4/2511=86, 3.0/2486=80...(12) QD ARG 46 - QD1 LEU 68 far 2 98 3 - 4.6-6.7 HA LEU 73 - QD1 LEU 68 far 0 63 0 - 9.9-11.1 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 5 assignments used, quality = 0.94: HA LEU 65 + QD1 LEU 68 OK 94 97 100 96 1.9-3.2 2378=94, 102/306=32...(4) HA GLN 59 - QD1 LEU 68 far 0 63 0 - 8.0-9.2 HA ALA 116 - QD1 LEU 368 far 0 100 0 - 8.2-11.6 HA LEU 89 - QD1 LEU 68 far 0 99 0 - 9.3-10.2 HA ALA 115 - QD1 LEU 368 far 0 98 0 - 9.9-12.9 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 1 assignment used, quality = 0.99: HA PHE 47 + QD1 LEU 68 OK 99 99 100 100 1.8-3.0 1975=86, 2487/2.1=53...(10) Violated in 0 structures by 0.00 A. Peak 2487 from c13no.peaks (4.43, 0.97, 22.78 ppm; 4.27 A): 1 out of 1 assignment used, quality = 1.00: HA PHE 47 + QD2 LEU 68 OK 100 100 100 100 2.6-3.8 1975/2.1=79, 3.0/2483=76...(9) Violated in 0 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 = 0.84: HG2 GLN 71 + HA LEU 68 OK 84 99 100 85 2.6-3.8 271/2516=61, 2507/809=55 HA ARG 44 - HA LEU 68 far 0 85 0 - 5.9-7.7 HG2 GLN 64 - HA LEU 68 far 0 96 0 - 6.9-8.5 QB PRO 40 - HA LEU 68 far 0 78 0 - 8.1-9.7 Violated in 0 structures by 0.00 A. Peak 2489 from c13no.peaks (0.97, 1.51, 43.23 ppm; 3.71 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 68 + HB3 LEU 68 OK 100 100 100 100 2.0-3.2 3.1=100 HG LEU 65 - HB3 LEU 68 far 0 99 0 - 4.2-6.1 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 1.9-2.7 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 1 assignment used, quality = 0.98: HB2 LEU 68 + HB3 LEU 68 OK 98 98 100 100 1.8-1.8 1.8=100 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 3 assignments used, quality = 1.00: HG LEU 68 + HB3 LEU 68 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 GLU 113 - HB3 LEU 368 far 0 76 0 - 7.5-9.6 QG PRO 38 - HB3 LEU 68 far 0 99 0 - 9.8-13.0 Violated in 0 structures by 0.00 A. Peak 2493 from c13no.peaks (1.52, 2.16, 43.23 ppm; 3.71 A): 1 out of 5 assignments used, quality = 1.00: HB3 LEU 68 + HB2 LEU 68 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ARG 44 - HB2 LEU 68 far 0 92 0 - 6.3-9.8 HG3 ARG 70 - HB2 LEU 68 far 0 97 0 - 7.7-9.7 QB ALA 117 - HB2 LEU 368 far 0 100 0 - 7.8-11.3 Violated in 0 structures by 0.00 A. Peak 2494 from c13no.peaks (1.52, 4.07, 58.02 ppm; 4.08 A): 1 out of 6 assignments used, quality = 0.99: HB3 LEU 68 + HA LEU 68 OK 99 99 100 100 2.4-3.0 3.0=100 HG3 ARG 70 - HA LEU 68 far 0 99 0 - 5.3-7.8 HB2 ARG 44 - HA LEU 68 far 0 83 0 - 7.4-9.3 QB ALA 117 - HA LEU 368 far 0 100 0 - 8.1-11.3 QB ALA 63 - HA LEU 68 far 0 65 0 - 8.6-9.5 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 4 assignments used, quality = 0.86: HB3 PHE 47 + QD1 LEU 68 OK 86 89 98 100 2.0-4.7 2.4/2511=92, 3.0/2486=86...(12) HB2 CYS 49 - QD1 LEU 68 far 11 60 18 - 3.9-7.4 HD3 ARG 66 - QD1 LEU 68 far 0 93 0 - 7.2-8.6 HB3 PHE 92 - QD1 LEU 68 far 0 100 0 - 8.1-9.6 Violated in 1 structures by 0.02 A. Peak 2497 from c13no.peaks (2.72, 1.05, 26.34 ppm; 4.76 A): 1 out of 5 assignments used, quality = 0.96: HG2 GLN 64 + QD1 LEU 68 OK 96 99 100 96 3.5-4.1 1.8/2499=52, 907/2513=50...(6) HA ARG 44 - QD1 LEU 68 far 0 93 0 - 5.0-6.5 HG2 GLN 71 - QD1 LEU 68 far 0 95 0 - 5.9-6.8 HB3 ASP 120 - QD1 LEU 368 far 0 100 0 - 7.1-10.8 QB PRO 40 - QD1 LEU 68 far 0 89 0 - 9.0-10.3 Violated in 0 structures by 0.00 A. Peak 2498 from c13no.peaks (2.61, 1.05, 26.34 ppm; 5.50 A increased from 4.82 A): 1 out of 3 assignments used, quality = 0.30: HB3 PHE 50 + QD1 LEU 68 OK 30 100 30 100 4.0-6.0 2009=100, 1.8/2013=96 HB2 CYS 69 - QD1 LEU 68 far 2 95 3 - 5.6-7.0 HD3 ARG 44 - QD1 LEU 68 far 0 99 0 - 8.0-9.7 Violated in 18 structures by 0.32 A. Peak 2499 from c13no.peaks (2.50, 1.05, 26.34 ppm; 5.38 A increased from 4.78 A): 2 out of 5 assignments used, quality = 0.92: HG3 GLN 64 + QD1 LEU 68 OK 90 90 100 100 2.8-5.3 1.8/2497=93, 3.0/2464=59...(6) HB3 CYS 69 + QD1 LEU 68 OK 22 97 28 82 4.5-5.7 4.0/2515=67, 2542/306=46 QB GLU 90 - QD1 LEU 68 far 0 65 0 - 7.4-9.4 HG2 GLN 59 - QD1 LEU 368 far 0 100 0 - 8.8-10.1 HG2 GLN 59 - QD1 LEU 68 far 0 100 0 - 9.8-12.0 Violated in 0 structures by 0.00 A. Peak 2500 from c13no.peaks (2.17, 1.05, 26.34 ppm; 3.47 A): 1 out of 1 assignment used, quality = 0.98: HB2 LEU 68 + QD1 LEU 68 OK 98 98 100 100 1.9-3.0 3.1=100 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 5 assignments used, quality = 1.00: HG LEU 68 + QD1 LEU 68 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 GLU 113 - QD1 LEU 368 far 0 76 0 - 5.9-8.1 QG PRO 126 - QD1 LEU 368 far 0 63 0 - 8.6-21.5 QG PRO 38 - QD1 LEU 68 far 0 99 0 - 8.8-11.3 HB2 GLU 125 - QD1 LEU 368 far 0 85 0 - 9.2-21.1 Violated in 0 structures by 0.00 A. Peak 2502 from c13no.peaks (1.52, 1.05, 26.34 ppm; 3.62 A): 1 out of 7 assignments used, quality = 0.99: HB3 LEU 68 + QD1 LEU 68 OK 99 99 100 100 1.9-2.7 3.1=100 QB ALA 117 - QD1 LEU 368 far 0 100 0 - 5.0-7.8 QB ALA 63 - QD1 LEU 68 far 0 65 0 - 5.3-6.5 HB2 ARG 44 - QD1 LEU 68 far 0 83 0 - 6.7-8.5 HG3 ARG 70 - QD1 LEU 68 far 0 99 0 - 7.3-9.9 QB ALA 63 - QD1 LEU 368 far 0 65 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 2503 from c13no.peaks (1.52, 0.97, 22.78 ppm; 3.41 A): 1 out of 5 assignments used, quality = 1.00: HB3 LEU 68 + QD2 LEU 68 OK 100 100 100 100 2.0-3.2 3.1=100 QB ALA 117 - QD2 LEU 368 far 0 100 0 - 5.0-8.7 HG3 ARG 70 - QD2 LEU 68 far 0 97 0 - 6.0-8.7 HB2 ARG 44 - QD2 LEU 68 far 0 92 0 - 6.3-7.9 Violated in 0 structures by 0.00 A. Peak 2504 from c13no.peaks (1.59, 0.97, 22.78 ppm; 3.60 A increased from 3.39 A): 1 out of 7 assignments used, quality = 0.69: QB ALA 43 + QD2 LEU 68 OK 69 87 90 88 2.3-3.5 1633=68, 2.1/1582=51...(5) HG LEU 45 - QD2 LEU 68 far 0 73 0 - 5.4-9.3 QG ARG 66 - QD2 LEU 68 far 0 100 0 - 5.7-7.3 QG ARG 48 - QD2 LEU 68 far 0 65 0 - 5.9-8.6 QG ARG 74 - QD2 LEU 68 far 0 100 0 - 7.6-8.9 QB ALA 95 - QD2 LEU 68 far 0 81 0 - 9.5-10.7 Violated in 0 structures by 0.00 A. Peak 2505 from c13no.peaks (1.95, 0.97, 22.78 ppm; 2.93 A): 0 out of 4 assignments used, quality = 0.00: QB ARG 46 - QD2 LEU 68 poor 18 71 25 - 1.7-4.0 QB ARG 70 - QD2 LEU 68 far 0 60 0 - 5.2-6.3 HB2 LEU 65 - QD2 LEU 68 far 0 100 0 - 6.0-7.3 HG LEU 118 - QD2 LEU 368 far 0 92 0 - 9.6-14.2 Violated in 19 structures by 0.63 A. Peak 2506 from c13no.peaks (2.17, 0.97, 22.78 ppm; 3.32 A): 1 out of 5 assignments used, quality = 1.00: HB2 LEU 68 + QD2 LEU 68 OK 100 100 100 100 2.0-3.2 3.1=100 HB3 GLN 64 - QD2 LEU 68 far 9 68 13 - 3.0-5.9 QB GLN 71 - QD2 LEU 68 far 9 68 13 - 3.2-5.0 HG3 GLU 41 - QD2 LEU 68 far 0 63 0 - 9.3-11.7 QG GLU 90 - QD2 LEU 68 far 0 65 0 - 9.8-12.5 Violated in 0 structures by 0.00 A. Peak 2507 from c13no.peaks (2.70, 0.97, 22.78 ppm; 4.90 A increased from 4.35 A): 1 out of 4 assignments used, quality = 0.99: HG2 GLN 71 + QD2 LEU 68 OK 99 100 100 99 3.7-4.7 2488/809=69, 3.5/281=64...(5) HA ARG 44 - QD2 LEU 68 far 8 60 13 - 4.7-6.2 HG2 GLN 64 - QD2 LEU 68 far 0 78 0 - 5.3-6.2 HB3 ASP 120 - QD2 LEU 368 far 0 92 0 - 8.6-12.5 Violated in 0 structures by 0.00 A. Peak 2508 from c13no.peaks (3.06, 0.97, 22.78 ppm; 5.02 A increased from 4.47 A): 1 out of 4 assignments used, quality = 0.56: HB3 PHE 47 + QD2 LEU 68 OK 56 65 85 100 2.1-5.3 1.8/2483=100...(15) HB2 CYS 49 - QD2 LEU 68 far 13 85 15 - 3.4-8.2 HD3 ARG 66 - QD2 LEU 68 far 0 73 0 - 7.6-9.5 HD2 ARG 66 - QD2 LEU 68 far 0 65 0 - 8.3-9.9 Violated in 1 structures by 0.02 A. Peak 2509 from c13no.peaks (6.91, 1.05, 26.34 ppm; 5.50 A increased from 4.43 A): 1 out of 5 assignments used, quality = 0.81: H PHE 50 + QD1 LEU 68 OK 81 83 100 98 3.3-5.5 778=83, 4.1/2013=71, 4.1/2498=60 HZ PHE 92 - QD1 LEU 368 far 0 76 0 - 7.8-9.9 QD PHE 92 - QD1 LEU 68 far 0 100 0 - 8.5-9.1 QD PHE 92 - QD1 LEU 368 far 0 100 0 - 8.9-10.5 HE22 GLN 59 - QD1 LEU 368 far 0 100 0 - 9.3-12.0 Violated in 3 structures by 0.01 A. Peak 2510 from c13no.peaks (7.02, 1.05, 26.34 ppm; 3.66 A): 0 out of 1 assignment used, quality = 0.00: QD PHE 50 - QD1 LEU 68 far 0 100 0 - 4.4-5.5 Violated in 20 structures by 1.07 A. Peak 2511 from c13no.peaks (7.27, 1.05, 26.34 ppm; 3.87 A): 1 out of 2 assignments used, quality = 0.65: QD PHE 47 + QD1 LEU 68 OK 65 65 100 100 2.0-3.2 306=51, 3.7/2486=50...(14) QE PHE 50 - QD1 LEU 68 far 0 83 0 - 5.1-7.1 Violated in 0 structures by 0.00 A. Peak 2512 from c13no.peaks (7.66, 1.05, 26.34 ppm; 4.66 A): 1 out of 2 assignments used, quality = 0.85: H PHE 47 + QD1 LEU 68 OK 85 99 88 99 3.5-4.9 2.9/2486=80, 4.6/2511=56...(6) HE21 GLN 64 - QD1 LEU 68 far 0 99 0 - 4.9-5.5 Violated in 2 structures by 0.02 A. Peak 2513 from c13no.peaks (8.12, 1.05, 26.34 ppm; 5.34 A): 1 out of 4 assignments used, quality = 0.92: H GLN 64 + QD1 LEU 68 OK 92 97 98 97 4.2-5.2 907/2497=71, 3.6/2464=53...(5) H LEU 62 - QD1 LEU 68 far 0 100 0 - 6.0-6.7 H LEU 45 - QD1 LEU 68 far 0 99 0 - 6.5-7.7 H LEU 93 - QD1 LEU 68 far 0 92 0 - 9.3-10.2 Violated in 2 structures by 0.01 A. Peak 2514 from c13no.peaks (8.53, 1.05, 26.34 ppm; 4.28 A): 1 out of 3 assignments used, quality = 0.93: H LEU 68 + QD1 LEU 68 OK 93 93 100 100 2.4-4.2 971=93, 2534/2.1=76...(10) H ALA 116 - QD1 LEU 368 far 0 81 0 - 7.6-10.4 H LEU 89 - QD1 LEU 68 far 0 85 0 - 8.6-9.4 Violated in 0 structures by 0.00 A. Peak 2515 from c13no.peaks (8.60, 1.05, 26.34 ppm; 4.81 A increased from 4.05 A): 1 out of 2 assignments used, quality = 0.98: H CYS 69 + QD1 LEU 68 OK 98 98 100 100 3.8-4.7 5.0=91, 987/3.1=80...(6) H GLU 60 - QD1 LEU 68 far 0 85 0 - 8.4-9.3 Violated in 0 structures by 0.00 A. Peak 2516 from c13no.peaks (8.31, 4.07, 58.02 ppm; 4.46 A): 1 out of 1 assignment used, quality = 0.88: H GLN 71 + HA LEU 68 OK 88 100 100 88 3.3-4.1 271/2488=57, 278/809=48...(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 3.0=100 Violated in 0 structures by 0.00 A. Peak 2518 from c13no.peaks (8.59, 4.07, 58.02 ppm; 4.21 A): 1 out of 1 assignment used, quality = 1.00: H CYS 69 + HA LEU 68 OK 100 100 100 100 3.5-3.6 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 1 assignment used, quality = 1.00: QD PHE 47 + HB2 LEU 68 OK 100 100 100 100 1.7-4.1 301=99, 2523/1.8=82...(11) Violated in 0 structures by 0.00 A. Peak 2520 from c13no.peaks (7.36, 2.16, 43.23 ppm; 5.15 A): 2 out of 4 assignments used, quality = 0.87: QE PHE 47 + HB2 LEU 68 OK 83 97 85 100 3.5-5.8 2.2/301=97, 2524/1.8=80...(8) H GLU 67 + HB2 LEU 68 OK 26 60 45 95 4.0-5.9 2531/3.1=77, 217/4.0=48...(6) H TRP 72 - HB2 LEU 68 far 0 95 0 - 5.7-7.6 HZ2 TRP 72 - HB2 LEU 68 far 0 99 0 - 9.6-12.4 Violated in 0 structures by 0.00 A. Peak 2521 from c13no.peaks (8.52, 2.16, 43.23 ppm; 4.54 A): 1 out of 2 assignments used, quality = 0.99: H LEU 68 + HB2 LEU 68 OK 99 99 100 100 2.1-3.6 4.0=100 H LEU 89 - HB2 LEU 68 far 0 95 0 - 9.4-11.8 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 2.5-4.2 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 1.8-3.7 301/1.8=96, 306/3.1=79...(10) Violated in 0 structures by 0.00 A. Peak 2524 from c13no.peaks (7.35, 1.51, 43.23 ppm; 5.12 A): 1 out of 3 assignments used, quality = 0.86: QE PHE 47 + HB3 LEU 68 OK 86 90 95 100 3.3-5.2 2.2/2523=84, ~301=77...(9) H TRP 72 - HB3 LEU 68 far 0 99 0 - 5.7-7.6 HZ2 TRP 72 - HB3 LEU 68 far 0 96 0 - 9.8-12.2 Violated in 1 structures by 0.00 A. Peak 2525 from c13no.peaks (8.53, 1.51, 43.23 ppm; 4.77 A): 1 out of 2 assignments used, quality = 0.93: H LEU 68 + HB3 LEU 68 OK 93 93 100 100 2.1-3.5 4.0=100 H LEU 89 - HB3 LEU 68 far 0 85 0 - 9.2-10.8 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 2.3-3.9 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): 1 out of 4 assignments used, quality = 0.54: H GLU 67 + HG LEU 68 OK 54 99 55 99 4.1-6.6 956/2.1=94, 217/2528=79...(5) QE PHE 47 - HG LEU 68 far 12 83 15 - 4.0-6.5 HH2 TRP 72 - HG LEU 68 far 0 96 0 - 8.0-12.2 HZ2 TRP 72 - HG LEU 68 far 0 74 0 - 9.4-13.3 Violated in 7 structures by 0.30 A. Peak 2528 from c13no.peaks (8.53, 2.04, 26.98 ppm; 4.53 A increased from 4.03 A): 1 out of 3 assignments used, quality = 0.83: H LEU 68 + HG LEU 68 OK 83 83 100 100 2.4-4.5 2534/2.1=83, 2514/2.1=79...(7) H ALA 116 - HG LEU 368 far 0 66 0 - 9.5-14.5 H LEU 68 - QG PRO 38 far 0 85 0 - 9.7-13.7 Violated in 2 structures by 0.01 A. Peak 2529 from c13no.peaks (8.60, 2.04, 26.98 ppm; 3.89 A): 1 out of 3 assignments used, quality = 0.81: H GLY 39 + QG PRO 38 OK 81 85 100 96 2.2-2.8 640/2.0=67, 4.8=55...(7) H CYS 69 - HG LEU 68 far 10 97 10 - 3.1-5.1 H CYS 69 - QG PRO 38 far 0 98 0 - 9.7-13.1 Violated in 0 structures by 0.00 A. Peak 2530 from c13no.peaks (7.25, 0.97, 22.78 ppm; 4.54 A): 1 out of 1 assignment used, quality = 1.00: QD PHE 47 + QD2 LEU 68 OK 100 100 100 100 3.4-4.5 2.4/2483=91, 306/2.1=90...(13) Violated in 1 structures by 0.00 A. Peak 2531 from c13no.peaks (7.36, 0.97, 22.78 ppm; 4.46 A): 1 out of 4 assignments used, quality = 0.20: H GLU 67 + QD2 LEU 68 OK 20 76 28 98 3.7-6.1 956=66, 4.6/2534=49...(9) H TRP 72 - QD2 LEU 68 far 0 85 0 - 5.2-6.6 QE PHE 47 - QD2 LEU 68 far 0 100 0 - 5.2-6.2 HZ2 TRP 72 - QD2 LEU 68 far 0 100 0 - 8.8-11.1 Violated in 19 structures by 1.19 A. Peak 2532 from c13no.peaks (7.56, 0.97, 22.78 ppm; 5.50 A increased from 4.72 A): 1 out of 2 assignments used, quality = 0.88: H ARG 46 + QD2 LEU 68 OK 88 89 100 100 3.6-5.4 668=84, 397/2533=69...(6) H LEU 87 - QD2 LEU 68 far 0 98 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 2533 from c13no.peaks (7.63, 0.97, 22.78 ppm; 4.73 A): 1 out of 2 assignments used, quality = 0.88: H PHE 47 + QD2 LEU 68 OK 88 90 98 100 3.0-4.6 2.9/2487=74, 4.1/2483=71...(9) HE21 GLN 64 - QD2 LEU 68 far 0 87 0 - 6.6-7.6 Violated in 0 structures by 0.00 A. Peak 2534 from c13no.peaks (8.53, 0.97, 22.78 ppm; 4.10 A increased from 3.86 A): 1 out of 2 assignments used, quality = 0.76: H LEU 68 + QD2 LEU 68 OK 76 85 90 100 2.3-4.3 3.0/809=82, 970=77...(10) H ALA 116 - QD2 LEU 368 far 0 68 0 - 8.2-12.2 Violated in 3 structures by 0.03 A. Peak 2535 from c13no.peaks (8.61, 0.97, 22.78 ppm; 4.79 A increased from 3.83 A): 1 out of 3 assignments used, quality = 0.79: H CYS 69 + QD2 LEU 68 OK 79 83 95 100 4.1-4.9 5.0=90, 3.6/809=87...(7) H LEU 65 - QD2 LEU 68 far 6 83 8 - 4.8-6.2 HE ARG 44 - QD2 LEU 68 far 0 73 0 - 7.2-10.4 Violated in 2 structures by 0.01 A. Peak 2536 from c13no.peaks (3.30, 3.12, 63.60 ppm; 4.44 A): 2 out of 2 assignments used, quality = 0.88: HB2 TRP 72 + HA CYS 69 OK 80 81 100 99 2.0-3.1 1.8/2553=71, 122/123=58...(7) HB2 PHE 47 + HA CYS 69 OK 40 65 68 91 3.4-5.4 ~96=40, ~200=38...(6) Violated in 0 structures by 0.00 A. Peak 2537 from c13no.peaks (7.15, 3.12, 63.60 ppm; 4.48 A): 0 out of 1 assignment used, quality = 0.00: HD1 TRP 72 - HA CYS 69 far 0 63 0 - 5.7-6.7 Violated in 20 structures by 1.88 A. Peak 2538 from c13no.peaks (7.36, 3.12, 63.60 ppm; 4.33 A): 2 out of 4 assignments used, quality = 0.99: H TRP 72 + HA CYS 69 OK 94 95 100 99 3.3-3.6 247=94, 228/2553=46...(6) QE PHE 47 + HA CYS 69 OK 80 97 83 100 3.7-4.5 311/3.0=68, 91/3.0=62...(11) H GLU 67 - HA CYS 69 far 0 60 0 - 6.2-7.0 HZ2 TRP 72 - HA CYS 69 far 0 99 0 - 6.6-7.1 Violated in 0 structures by 0.00 A. Peak 2539 from c13no.peaks (7.98, 3.12, 63.60 ppm; 4.40 A): 2 out of 3 assignments used, quality = 0.98: H LEU 73 + HA CYS 69 OK 92 99 100 93 3.4-3.9 315/247=61, 750/2553=46...(5) H ARG 70 + HA CYS 69 OK 78 78 100 100 3.5-3.5 3.6=100 H GLU 41 - HA CYS 69 far 0 81 0 - 8.5-9.8 Violated in 0 structures by 0.00 A. Peak 2540 from c13no.peaks (8.60, 3.12, 63.60 ppm; 4.01 A): 1 out of 2 assignments used, quality = 0.97: H CYS 69 + HA CYS 69 OK 97 97 100 100 2.8-2.9 3.0=100 H LEU 65 - HA CYS 69 far 0 57 0 - 7.6-8.5 Violated in 0 structures by 0.00 A. Peak 2541 from c13no.peaks (3.81, 2.51, 26.90 ppm; 4.92 A increased from 4.63 A): 1 out of 7 assignments used, quality = 0.94: HA ARG 66 + HB3 CYS 69 OK 94 99 98 97 3.4-4.9 2546/1.8=66...(5) HA ARG 48 - HB3 CYS 69 far 0 63 0 - 6.9-8.3 HA LEU 62 - HB3 CYS 69 far 0 71 0 - 6.9-7.7 HA LYS 80 - HB3 CYS 69 far 0 90 0 - 8.6-9.6 HA GLU 81 - HB3 CYS 69 far 0 65 0 - 9.3-10.6 HD3 PRO 112 - HB3 CYS 69 far 0 100 0 - 9.3-10.9 HA GLU 113 - HB3 CYS 369 far 0 99 0 - 9.7-12.7 Violated in 1 structures by 0.01 A. Peak 2542 from c13no.peaks (7.23, 2.51, 26.90 ppm; 5.07 A): 1 out of 1 assignment used, quality = 0.92: QD PHE 47 + HB3 CYS 69 OK 92 92 100 100 2.7-3.7 2.2/311=88, 2547/1.8=81...(9) Violated in 0 structures by 0.00 A. Peak 2544 from c13no.peaks (7.96, 2.51, 26.90 ppm; 4.55 A): 1 out of 1 assignment used, quality = 0.99: H ARG 70 + HB3 CYS 69 OK 99 100 100 100 3.2-4.0 4.6=94, 194/986=68...(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 2.1-2.7 986=99, 984/1.8=80...(8) Violated in 0 structures by 0.00 A. Peak 2546 from c13no.peaks (3.81, 2.60, 26.90 ppm; 5.50 A increased from 4.89 A): 1 out of 6 assignments used, quality = 0.94: HA ARG 66 + HB2 CYS 69 OK 94 99 95 100 4.4-5.6 2541/1.8=93...(5) HA LYS 80 - HB2 CYS 69 far 0 90 0 - 7.4-9.0 HA ARG 48 - HB2 CYS 69 far 0 63 0 - 7.5-9.6 HA LEU 62 - HB2 CYS 69 far 0 71 0 - 8.5-9.3 HA GLU 81 - HB2 CYS 69 far 0 65 0 - 8.9-10.2 HD3 PRO 112 - HB2 CYS 69 far 0 100 0 - 9.8-11.4 Violated in 2 structures by 0.01 A. Peak 2547 from c13no.peaks (7.24, 2.60, 26.90 ppm; 4.95 A): 1 out of 1 assignment used, quality = 0.96: QD PHE 47 + HB2 CYS 69 OK 96 99 98 100 4.0-5.0 2.2/312=88, 2542/1.8=76...(8) Violated in 1 structures by 0.00 A. Peak 2549 from c13no.peaks (7.38, 2.51, 26.90 ppm; 4.65 A): 1 out of 4 assignments used, quality = 0.89: QE PHE 47 + HB3 CYS 69 OK 89 89 100 100 1.9-2.8 311=83, 312/1.8=77...(10) H GLU 67 - HB3 CYS 69 far 0 100 0 - 5.1-6.5 HH2 TRP 72 - HB3 CYS 69 far 0 96 0 - 5.5-6.3 HZ2 TRP 72 - HB3 CYS 69 far 0 81 0 - 7.0-8.1 Violated in 0 structures by 0.00 A. Peak 2550 from c13no.peaks (7.38, 2.60, 26.90 ppm; 4.69 A): 2 out of 4 assignments used, quality = 0.92: QE PHE 47 + HB2 CYS 69 OK 89 89 100 100 3.4-4.3 312=89, 311/1.8=83...(9) HH2 TRP 72 + HB2 CYS 69 OK 29 96 40 76 4.2-5.3 200=51, ~213=43...(4) HZ2 TRP 72 - HB2 CYS 69 far 0 81 0 - 5.7-6.8 H GLU 67 - HB2 CYS 69 far 0 100 0 - 6.4-7.3 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 3.4-4.0 4.6=84, 2544/1.8=72...(5) H LEU 73 + HB2 CYS 69 OK 42 63 100 67 3.7-4.1 4.0/8276=57, 2539/3.0=22 H GLU 41 - HB2 CYS 69 far 0 100 0 - 9.9-11.5 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 3.4-3.6 984=96, 986/1.8=85...(7) 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 = 0.95: HB3 TRP 72 + HA CYS 69 OK 95 97 98 100 3.3-4.8 2637=85, 228/247=67...(7) Violated in 2 structures by 0.01 A. Peak 2554 from c13no.peaks (1.11, 3.12, 63.60 ppm; 5.30 A): 1 out of 2 assignments used, quality = 0.90: ?HB3 LEU 73 + HA CYS 69 OK 90 99 93 98 4.2-5.5 2561/3.0=98 QG2 VAL 88 - HA CYS 69 far 0 100 0 - 5.9-6.9 Violated in 1 structures by 0.01 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 = 0.85: ?HB3 LEU 73 + HA CYS 69 OK 85 100 85 100 4.2-5.5 8276/3.0=98, 208/123=82...(4) QG1 VAL 88 - HA CYS 69 far 0 68 0 - 8.0-8.5 Violated in 2 structures by 0.03 A. Peak 2556 from c13no.peaks (0.76, 3.12, 63.60 ppm; 4.89 A): 3 out of 4 assignments used, quality = 0.91: ?HB3 LEU 73 + HA CYS 69 OK 75 96 83 95 4.2-5.5 209/123=68, 216/213=41...(6) QD1 LEU 87 + HA CYS 69 OK 45 81 73 77 3.5-5.2 216/213=29, 3094/123=27...(7) QD1 LEU 84 + HA CYS 69 OK 35 81 45 98 4.5-5.4 8321/3.6=66, 3002/3.0=65...(5) QD1 LEU 65 - HA CYS 69 far 0 99 0 - 6.2-7.3 Violated in 0 structures by 0.00 A. Peak 2557 from c13no.peaks (1.11, 2.51, 26.90 ppm; 4.76 A increased from 4.23 A): 1 out of 2 assignments used, quality = 0.92: QG2 VAL 88 + HB3 CYS 69 OK 92 100 100 93 3.9-4.7 8234/2541=59...(3) Violated in 0 structures by 0.00 A. Peak 2559 from c13no.peaks (0.94, 2.51, 26.90 ppm; 4.33 A): 0 out of 1 assignment used, quality = 0.00: Violated in 20 structures by 0.92 A. Peak 2560 from c13no.peaks (0.74, 2.51, 26.90 ppm; 4.57 A): 2 out of 6 assignments used, quality = 0.97: QD1 LEU 84 + HB3 CYS 69 OK 89 100 90 99 3.8-4.7 3002/1.8=89...(6) QD1 LEU 87 + HB3 CYS 69 OK 73 100 100 73 2.8-4.2 1123/1116=48...(4) QD1 LEU 65 - HB3 CYS 69 far 2 97 3 - 4.5-5.7 QD2 LEU 45 - HB3 CYS 69 far 0 93 0 - 9.0-11.2 QD2 LEU 89 - HB3 CYS 69 far 0 99 0 - 9.2-9.8 Violated in 0 structures by 0.00 A. Peak 2561 from c13no.peaks (1.11, 2.60, 26.90 ppm; 4.17 A): 1 out of 2 assignments used, quality = 0.56: ?HB3 LEU 73 + HB2 CYS 69 OK 56 99 85 67 3.3-4.5 2554/3.0=67 QG2 VAL 88 - HB2 CYS 69 far 0 100 0 - 4.6-5.4 Violated in 1 structures by 0.02 A. Peak 2562 from c13no.peaks (0.93, 2.51, 26.90 ppm; 4.33 A): 0 out of 2 assignments used, quality = 0.00: QG1 VAL 88 - HB3 CYS 69 far 0 68 0 - 5.9-6.6 Violated in 20 structures by 0.67 A. Peak 2563 from c13no.peaks (0.74, 2.60, 26.90 ppm; 4.57 A): 3 out of 6 assignments used, quality = 1.00: QD1 LEU 84 + HB2 CYS 69 OK 100 100 100 100 3.2-4.3 3002=96, 8321/4.6=58...(7) QD1 LEU 87 + HB2 CYS 69 OK 75 100 100 76 1.5-3.3 2560/1.8=35...(6) ?HB3 LEU 73 + HB2 CYS 69 OK 46 95 100 48 3.3-4.5 2556/3.0=34, 205/200=22 QD1 LEU 65 - HB2 CYS 69 far 0 97 0 - 5.6-7.0 QD2 LEU 45 - HB2 CYS 69 far 0 93 0 - 8.7-11.7 QD2 LEU 89 - HB2 CYS 69 far 0 99 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 2564 from c13no.peaks (0.93, 2.60, 26.90 ppm; 4.36 A): 1 out of 2 assignments used, quality = 0.68: ?HB3 LEU 73 + HB2 CYS 69 OK 68 100 85 80 3.3-4.5 2555/3.0=76, 1933/2563=9 QG1 VAL 88 - HB2 CYS 69 far 0 68 0 - 6.8-7.5 Violated in 1 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 4.3-4.7 5.2=100 Violated in 0 structures by 0.00 A. Peak 2566 from c13no.peaks (1.53, 3.16, 43.16 ppm; 3.30 A): 1 out of 5 assignments used, quality = 1.00: HG3 ARG 70 + HD3 ARG 70 OK 100 100 100 100 2.2-2.8 3.0=100 HB3 LEU 68 - HD3 ARG 70 far 0 95 0 - 6.4-9.5 QB ALA 63 - HD3 ARG 70 far 0 81 0 - 8.6-13.0 HB3 ARG 78 - HD3 ARG 70 far 0 100 0 - 9.9-12.8 Violated in 0 structures by 0.00 A. Peak 2567 from c13no.peaks (0.74, 3.16, 43.16 ppm; 5.50 A increased from 4.58 A): 1 out of 4 assignments used, quality = 0.67: QD1 LEU 84 + HD3 ARG 70 OK 67 100 68 100 3.2-5.7 2572/3.0=93, 2574/3.0=92...(9) QD1 LEU 87 - HD3 ARG 70 far 0 100 0 - 5.8-8.8 QD1 LEU 65 - HD3 ARG 70 far 0 97 0 - 8.7-12.4 Violated in 13 structures by 0.10 A. Peak 2568 from c13no.peaks (1.75, 3.16, 43.16 ppm; 3.44 A): 1 out of 5 assignments used, quality = 1.00: HG2 ARG 70 + HD3 ARG 70 OK 100 100 100 100 2.2-2.3 3.0=100 QD LYS 80 - HD3 ARG 70 far 0 100 0 - 4.4-8.2 QB LEU 84 - HD3 ARG 70 far 0 97 0 - 5.9-8.7 QE MET 83 - HD3 ARG 70 far 0 63 0 - 6.1-8.2 Violated in 0 structures by 0.00 A. Peak 2569 from c13no.peaks (1.98, 3.16, 43.16 ppm; 3.52 A): 1 out of 4 assignments used, quality = 1.00: QB ARG 70 + HD3 ARG 70 OK 100 100 100 100 3.0-3.3 3.2=100 QG PRO 75 - HD3 ARG 70 far 10 100 10 - 2.3-5.0 QB GLU 76 - HD3 ARG 70 far 0 99 0 - 5.4-7.1 QB GLN 82 - HD3 ARG 70 far 0 90 0 - 10.0-13.0 Violated in 0 structures by 0.00 A. Peak 2570 from c13no.peaks (0.74, 3.23, 43.16 ppm; 5.28 A increased from 4.45 A): 1 out of 4 assignments used, quality = 0.97: QD1 LEU 84 + HD2 ARG 70 OK 97 100 98 100 2.0-5.2 2572/3.0=90, 2574/3.0=88...(9) QD1 LEU 87 - HD2 ARG 70 far 0 100 0 - 5.5-8.1 QD1 LEU 65 - HD2 ARG 70 far 0 97 0 - 9.6-11.1 Violated in 4 structures by 0.01 A. Peak 2571 from c13no.peaks (1.53, 3.23, 43.16 ppm; 3.37 A): 1 out of 5 assignments used, quality = 1.00: HG3 ARG 70 + HD2 ARG 70 OK 100 100 100 100 2.8-2.9 3.0=100 HB3 LEU 68 - HD2 ARG 70 far 0 87 0 - 7.1-7.9 HB3 ARG 78 - HD2 ARG 70 far 0 100 0 - 9.4-13.1 QB ALA 63 - HD2 ARG 70 far 0 90 0 - 9.6-11.7 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 3 assignments used, quality = 0.76: QD1 LEU 84 + HG3 ARG 70 OK 76 89 85 100 3.5-4.0 2574/1.8=71, 2573/2.5=64...(9) QD1 LEU 87 - HG3 ARG 70 far 0 89 0 - 6.8-7.4 Violated in 2 structures by 0.01 A. Peak 2573 from c13no.peaks (0.74, 1.98, 30.39 ppm; 3.94 A): 1 out of 4 assignments used, quality = 1.00: QD1 LEU 84 + QB ARG 70 OK 100 100 100 100 1.9-2.3 2996/2.5=79, 2572/2.5=66...(11) QD1 LEU 87 - QB ARG 70 far 0 100 0 - 4.8-5.4 QD1 LEU 65 - QB ARG 70 far 0 97 0 - 7.9-8.7 Violated in 0 structures by 0.00 A. Peak 2574 from c13no.peaks (0.74, 1.75, 28.60 ppm; 4.03 A increased from 3.58 A): 1 out of 4 assignments used, quality = 0.73: QD1 LEU 84 + HG2 ARG 70 OK 73 77 95 100 3.5-4.1 2572/1.8=79, 2573/2.5=68...(9) QD1 LEU 87 - HG2 ARG 70 far 0 77 0 - 6.2-7.1 QD1 LEU 65 - HG2 ARG 70 far 0 73 0 - 9.8-11.7 Violated in 2 structures by 0.00 A. Peak 2575 from c13no.peaks (1.52, 1.75, 28.60 ppm; 3.01 A): 1 out of 6 assignments used, quality = 0.77: HG3 ARG 70 + HG2 ARG 70 OK 77 77 100 100 1.8-1.8 1.8=100 HB3 LEU 68 - HG2 ARG 70 far 0 74 0 - 6.0-9.5 HB3 LYS 80 - HG2 ARG 70 far 0 46 0 - 7.2-8.7 HB3 ARG 78 - HG2 ARG 70 far 0 77 0 - 9.6-10.6 HB2 ARG 44 - HG2 ARG 70 far 0 54 0 - 9.9-12.4 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 4 assignments used, quality = 1.00: QB ARG 70 + HD2 ARG 70 OK 100 100 100 100 1.9-2.2 3.2=100 QG PRO 75 - HD2 ARG 70 far 12 100 13 - 1.9-5.2 QB GLU 76 - HD2 ARG 70 far 0 99 0 - 6.5-8.4 QB GLN 82 - HD2 ARG 70 far 0 90 0 - 9.1-13.1 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 5 assignments used, quality = 1.00: HG2 ARG 70 + HD2 ARG 70 OK 100 100 100 100 2.7-2.8 3.0=100 QD LYS 80 - HD2 ARG 70 far 0 100 0 - 4.0-8.5 QB LEU 84 - HD2 ARG 70 far 0 97 0 - 5.0-8.0 QE MET 83 - HD2 ARG 70 far 0 63 0 - 5.7-8.3 Violated in 0 structures by 0.00 A. Peak 2578 from c13no.peaks (3.62, 3.23, 43.16 ppm; 5.07 A): 1 out of 1 assignment used, quality = 0.99: HA ARG 70 + HD2 ARG 70 OK 99 99 100 100 3.7-4.1 214=99, 1195/3.0=89...(11) 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 5 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 0 89 0 - 4.2-6.3 QB LEU 84 - HG3 ARG 70 far 0 85 0 - 5.7-6.5 QE MET 83 - HG3 ARG 70 far 0 51 0 - 6.0-6.9 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 5 assignments used, quality = 0.96: QB ARG 70 + HG3 ARG 70 OK 87 87 100 100 2.1-2.1 2.5=100 QG PRO 75 + HG3 ARG 70 OK 70 90 88 88 2.4-3.0 2.2/2682=47, 2.2/2678=46...(8) QB GLU 76 - HG3 ARG 70 far 0 89 0 - 6.3-7.2 HB2 GLU 81 - HG3 ARG 70 far 0 53 0 - 9.1-11.4 QB GLN 82 - HG3 ARG 70 far 0 83 0 - 9.6-11.0 Violated in 0 structures by 0.00 A. Peak 2581 from c13no.peaks (1.75, 1.98, 30.39 ppm; 2.61 A increased from 2.46 A): 1 out of 8 assignments used, quality = 1.00: HG2 ARG 70 + QB ARG 70 OK 100 100 100 100 2.5-2.5 2.5=100 QB LEU 84 - QB ARG 70 far 0 97 0 - 3.9-4.8 QD LYS 80 - QB ARG 70 far 0 100 0 - 4.7-6.3 HG3 ARG 123 - HB2 GLU 353 far 0 85 0 - 4.7-9.0 QE MET 83 - QB ARG 70 far 0 63 0 - 4.9-5.9 HG2 ARG 78 - QB ARG 70 far 0 76 0 - 9.7-12.0 HB2 LEU 86 - QB ARG 70 far 0 85 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 2582 from c13no.peaks (1.30, 1.98, 30.39 ppm; 4.17 A): 0 out of 2 assignments used, quality = 0.00: QG2 THR 56 - HB2 GLU 53 far 4 77 5 - 4.0-5.8 Violated in 20 structures by 1.06 A. Peak 2583 from c13no.peaks (3.17, 1.98, 30.39 ppm; 3.77 A): 2 out of 4 assignments used, quality = 1.00: HD3 ARG 70 + QB ARG 70 OK 100 100 100 100 3.0-3.3 3.2=100 HD3 PRO 75 + QB ARG 70 OK 97 97 100 100 1.9-3.2 1188/2.5=62...(13) QD ARG 74 - QB ARG 70 far 0 65 0 - 4.7-7.3 HD2 ARG 44 - QB ARG 70 far 0 92 0 - 9.6-11.6 Violated in 0 structures by 0.00 A. Peak 2584 from c13no.peaks (3.23, 1.98, 30.39 ppm; 3.58 A): 1 out of 6 assignments used, quality = 1.00: HD2 ARG 70 + QB ARG 70 OK 100 100 100 100 1.9-2.2 3.2=100 QD ARG 124 - HB2 GLU 353 far 0 83 0 - 6.4-12.3 HA LEU 73 - QB ARG 70 far 0 100 0 - 6.7-7.5 HD3 PRO 97 - HB2 GLU 53 far 0 85 0 - 8.4-10.0 HD3 PRO 97 - HB2 GLU 353 far 0 85 0 - 8.6-10.3 QD ARG 46 - QB ARG 70 far 0 73 0 - 8.7-12.6 Violated in 0 structures by 0.00 A. Peak 2585 from c13no.peaks (3.17, 1.75, 28.60 ppm; 3.67 A): 2 out of 3 assignments used, quality = 0.93: HD3 PRO 75 + HG2 ARG 70 OK 74 76 98 99 2.3-2.9 2678/1.8=56...(11) HD3 ARG 70 + HG2 ARG 70 OK 74 74 100 100 2.2-2.3 3.0=100 QD ARG 74 - HG2 ARG 70 far 9 54 18 - 3.1-6.6 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 2.7-2.8 3.0=100 HA LEU 73 - HG2 ARG 70 far 0 78 0 - 7.0-7.6 QD ARG 46 - HG2 ARG 70 far 0 59 0 - 10.0-14.7 Violated in 0 structures by 0.00 A. Peak 2587 from c13no.peaks (3.17, 1.53, 28.98 ppm; 3.57 A): 2 out of 3 assignments used, quality = 0.96: HD3 ARG 70 + HG3 ARG 70 OK 86 86 100 100 2.2-2.8 3.0=100 HD3 PRO 75 + HG3 ARG 70 OK 75 89 85 99 3.1-3.5 2678=57, 1.8/2682=54...(10) QD ARG 74 - HG3 ARG 70 far 0 65 0 - 4.5-8.1 Violated in 0 structures by 0.00 A. Peak 2588 from c13no.peaks (3.23, 1.53, 28.98 ppm; 3.46 A): 1 out of 2 assignments used, quality = 0.90: HD2 ARG 70 + HG3 ARG 70 OK 90 90 100 100 2.8-2.9 3.0=100 HA LEU 73 - HG3 ARG 70 far 0 89 0 - 8.5-9.2 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 3.5-3.7 3.8=100 Violated in 0 structures by 0.00 A. Peak 2590 from c13no.peaks (4.00, 3.16, 43.16 ppm; 4.92 A): 2 out of 3 assignments used, quality = 1.00: HD2 PRO 75 + HD3 ARG 70 OK 97 100 98 100 2.4-4.0 2682/3.0=78, ~2678=55...(12) HA GLN 71 + HD3 ARG 70 OK 85 89 98 99 2.8-3.4 2.9/273=72, ~274=53...(6) HB3 SER 111 - HD3 ARG 370 far 0 100 0 - 10.0-16.7 Violated in 0 structures by 0.00 A. Peak 2591 from c13no.peaks (4.21, 3.16, 43.16 ppm; 5.50 A increased from 4.60 A): 1 out of 2 assignments used, quality = 0.92: HA GLU 67 + HD3 ARG 70 OK 92 100 93 100 1.9-5.6 2593/1.8=98, 2596/3.0=79...(5) HA GLU 76 - HD3 ARG 70 far 0 83 0 - 6.2-8.6 Violated in 8 structures by 0.02 A. Peak 2592 from c13no.peaks (4.00, 3.23, 43.16 ppm; 4.59 A): 2 out of 3 assignments used, quality = 0.91: HD2 PRO 75 + HD2 ARG 70 OK 72 100 73 100 3.1-4.7 2682/3.0=70, 2687/214=56...(12) HA GLN 71 + HD2 ARG 70 OK 68 81 88 96 3.0-3.3 2.9/274=54, ~273=47...(6) HB3 SER 79 - HD2 ARG 70 far 0 100 0 - 9.4-13.7 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 2 assignments used, quality = 0.82: HA GLU 67 + HD2 ARG 70 OK 82 100 90 92 3.1-4.3 2596/3.0=52, 2591/1.8=47...(5) HA GLU 76 - HD2 ARG 70 far 0 73 0 - 6.9-9.8 Violated in 0 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 2.5-3.4 2682=100, 1.8/2678=84...(11) HA GLN 71 - HG3 ARG 70 far 7 56 13 - 3.6-5.3 HB3 SER 79 - HG3 ARG 70 far 0 87 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 2596 from c13no.peaks (4.22, 1.53, 28.98 ppm; 4.93 A): 1 out of 2 assignments used, quality = 0.87: HA GLU 67 + HG3 ARG 70 OK 87 89 100 98 3.4-4.6 2593/3.0=77, 2591/3.0=57...(5) HA GLU 76 - HG3 ARG 70 far 0 60 0 - 7.1-7.9 Violated in 0 structures by 0.00 A. Peak 2597 from c13no.peaks (7.96, 3.16, 43.16 ppm; 5.50 A increased from 5.02 A): 1 out of 2 assignments used, quality = 0.90: H ARG 70 + HD3 ARG 70 OK 90 100 90 100 2.4-5.5 989/3.2=98, 2599/1.8=93...(12) H LEU 73 - HD3 ARG 70 far 0 60 0 - 7.0-7.4 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 3 assignments used, quality = 0.00: H ARG 66 - HD3 ARG 70 far 0 68 0 - 6.0-10.6 H LEU 65 - HD3 ARG 70 far 0 81 0 - 7.7-12.4 HE ARG 44 - HD3 ARG 70 far 0 89 0 - 9.7-15.2 Violated in 20 structures by 4.27 A. Peak 2599 from c13no.peaks (7.97, 3.23, 43.16 ppm; 4.80 A): 1 out of 2 assignments used, quality = 0.97: H ARG 70 + HD2 ARG 70 OK 97 99 98 100 2.8-4.2 989/3.2=88, 3.0/214=77...(11) H LEU 73 - HD2 ARG 70 far 0 76 0 - 6.4-6.9 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 2 assignments used, quality = 0.00: H ARG 66 - HD2 ARG 70 far 0 68 0 - 7.0-9.0 H LEU 65 - HD2 ARG 70 far 0 81 0 - 9.1-10.7 Violated in 20 structures by 2.91 A. Peak 2601 from c13no.peaks (7.38, 3.23, 43.16 ppm; 4.74 A): 0 out of 2 assignments used, quality = 0.00: H GLU 67 - HD2 ARG 70 far 0 100 0 - 5.4-6.9 QE PHE 47 - HD2 ARG 70 far 0 90 0 - 7.6-9.4 Violated in 20 structures by 1.66 A. Peak 2602 from c13no.peaks (7.38, 3.16, 43.16 ppm; 5.08 A): 0 out of 2 assignments used, quality = 0.00: H GLU 67 - HD3 ARG 70 far 2 100 3 - 4.0-8.4 QE PHE 47 - HD3 ARG 70 far 0 90 0 - 6.5-10.7 Violated in 20 structures by 2.79 A. Peak 2603 from c13no.peaks (7.96, 1.53, 28.98 ppm; 4.68 A): 1 out of 2 assignments used, quality = 0.90: H ARG 70 + HG3 ARG 70 OK 90 90 100 100 3.7-4.6 989/2.5=95, 5.0=83...(12) H LEU 73 - HG3 ARG 70 far 0 49 0 - 6.7-7.6 Violated in 0 structures by 0.00 A. Peak 2604 from c13no.peaks (8.34, 1.53, 28.98 ppm; 5.50 A increased from 4.94 A): 0 out of 1 assignment used, quality = 0.00: H ARG 74 - HG3 ARG 70 far 15 87 18 - 5.4-6.0 Violated in 19 structures by 0.19 A. Peak 2605 from c13no.peaks (8.34, 3.16, 43.16 ppm; 5.50 A increased from 5.01 A): 1 out of 1 assignment used, quality = 0.79: H ARG 74 + HD3 ARG 70 OK 79 99 80 100 5.4-5.6 3659/3.0=81, 2606/1.8=76...(6) Violated in 18 structures by 0.05 A. Peak 2606 from c13no.peaks (8.35, 3.23, 43.16 ppm; 5.50 A increased from 5.26 A): 1 out of 1 assignment used, quality = 0.60: H ARG 74 + HD2 ARG 70 OK 60 100 60 100 5.5-5.7 3659/3.0=84, 314/214=80...(6) Violated in 20 structures by 0.08 A. Peak 2607 from c13no.peaks (7.96, 1.75, 28.60 ppm; 4.54 A increased from 4.27 A): 1 out of 1 assignment used, quality = 0.77: H ARG 70 + HG2 ARG 70 OK 77 77 100 100 2.3-4.4 989/2.5=93, 3.0/1195=79...(10) Violated in 0 structures by 0.00 A. Peak 2608 from c13no.peaks (8.35, 1.75, 28.60 ppm; 4.89 A): 1 out of 1 assignment used, quality = 0.75: H ARG 74 + HG2 ARG 70 OK 75 78 98 99 3.8-4.4 314/1195=74, 2606/3.0=56...(7) 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 1.9-3.5 314=100, 290/319=43...(11) 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 4 assignments used, quality = 1.00: QB GLN 71 + HG2 GLN 71 OK 100 100 100 100 2.2-2.4 2.5=100 QB GLU 67 - HG2 GLN 71 far 0 81 0 - 4.0-5.4 HB2 LEU 68 - HG2 GLN 71 far 0 83 0 - 4.7-6.5 HB3 GLN 64 - HG2 GLN 71 far 0 100 0 - 7.9-9.6 Violated in 0 structures by 0.00 A. Peak 2612 from c13no.peaks (2.45, 2.14, 28.91 ppm; 2.98 A): 2 out of 7 assignments used, quality = 1.00: HG3 GLN 71 + QB GLN 71 OK 100 100 100 100 2.2-2.4 2.5=100 HG3 GLN 64 + HB3 GLN 64 OK 49 49 100 99 2.3-2.7 3.0=97, 3.6/1340=38...(7) HG2 GLU 113 - HB3 GLN 364 far 0 83 0 - 3.3-6.3 HG3 GLN 59 - HB3 GLN 364 far 0 90 0 - 7.7-9.8 HG2 GLU 113 - QB GLN 371 far 0 96 0 - 8.4-12.9 HG3 GLN 64 - QB GLN 71 far 0 60 0 - 8.5-12.0 HG3 GLN 71 - HB3 GLN 64 far 0 90 0 - 9.2-11.0 Violated in 0 structures by 0.00 A. Peak 2613 from c13no.peaks (2.71, 2.45, 34.75 ppm; 2.68 A): 1 out of 3 assignments used, quality = 0.99: HG2 GLN 71 + HG3 GLN 71 OK 99 99 100 100 1.8-1.8 1.8=100 QB PRO 40 - HG3 GLN 71 far 0 76 0 - 5.2-9.2 HA ARG 44 - HG3 GLN 71 far 0 83 0 - 5.8-10.0 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 2 assignments used, quality = 0.00: QG ARG 74 - HG2 GLN 71 far 0 63 0 - 5.6-6.7 Violated in 20 structures by 1.57 A. Peak 2616 from c13no.peaks (1.56, 2.45, 34.75 ppm; 4.18 A): 0 out of 3 assignments used, quality = 0.00: QG ARG 74 - HG3 GLN 71 far 0 63 0 - 5.3-6.3 Violated in 20 structures by 1.63 A. Peak 2617 from c13no.peaks (0.92, 2.45, 34.75 ppm; 3.55 A): 0 out of 4 assignments used, quality = 0.00: QG1 VAL 77 - QG GLN 82 far 0 80 0 - 7.2-9.1 QG1 VAL 88 - QG GLN 82 far 0 88 0 - 9.1-10.4 Violated in 20 structures by 3.88 A. Peak 2618 from c13no.peaks (0.93, 2.71, 34.75 ppm; 5.01 A): 0 out of 1 assignment used, quality = 0.00: Violated in 20 structures by 3.49 A. Peak 2620 from c13no.peaks (4.34, 2.45, 34.75 ppm; 3.76 A): 0 out of 2 assignments used, quality = 0.00: HA PRO 75 - QG GLN 82 far 0 99 0 - 7.1-8.0 HA PRO 75 - HG3 GLN 71 far 0 99 0 - 9.6-11.1 Violated in 20 structures by 3.86 A. Peak 2621 from c13no.peaks (6.73, 2.71, 34.75 ppm; 4.39 A): 1 out of 1 assignment used, quality = 1.00: HE22 GLN 71 + HG2 GLN 71 OK 100 100 100 100 3.4-3.5 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 2 assignments used, quality = 0.91: H TRP 72 + HG2 GLN 71 OK 91 99 93 100 3.3-4.8 2341/2.5=88, 193/271=79...(4) QE PHE 47 - HG2 GLN 71 far 0 90 0 - 7.5-8.7 Violated in 2 structures by 0.01 A. Peak 2623 from c13no.peaks (7.87, 2.71, 34.75 ppm; 3.88 A): 1 out of 3 assignments used, quality = 0.99: HE21 GLN 71 + HG2 GLN 71 OK 99 99 100 100 2.1-2.2 3.5=100 H ALA 43 - HG2 GLN 71 far 0 96 0 - 5.8-9.1 H ALA 42 - HG2 GLN 71 far 0 100 0 - 8.4-11.4 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 1.8-2.6 271=97, 275/2.5=72...(10) Violated in 0 structures by 0.00 A. Peak 2625 from c13no.peaks (6.73, 2.45, 34.75 ppm; 4.34 A): 1 out of 1 assignment used, quality = 1.00: HE22 GLN 71 + HG3 GLN 71 OK 100 100 100 100 3.7-4.0 3.5=100 Violated in 0 structures by 0.00 A. Peak 2626 from c13no.peaks (7.35, 2.45, 34.75 ppm; 5.30 A increased from 4.46 A): 1 out of 3 assignments used, quality = 0.99: H TRP 72 + HG3 GLN 71 OK 99 99 100 100 2.9-5.3 2341/2.5=96, 2622/1.8=93...(4) QE PHE 47 - HG3 GLN 71 far 0 90 0 - 7.8-10.2 HZ2 TRP 72 - HG3 GLN 71 far 0 96 0 - 9.8-13.0 Violated in 1 structures by 0.00 A. Peak 2627 from c13no.peaks (7.88, 2.45, 34.75 ppm; 3.71 A): 1 out of 6 assignments used, quality = 0.95: HE21 GLN 71 + HG3 GLN 71 OK 95 95 100 100 2.8-3.4 3.5=100 H GLN 82 - QG GLN 82 poor 13 65 20 - 2.5-4.0 H ALA 43 - HG3 GLN 71 far 0 87 0 - 4.2-9.3 H GLU 85 - QG GLN 82 far 0 100 0 - 5.3-6.2 H ALA 42 - HG3 GLN 71 far 0 100 0 - 6.6-11.2 H GLN 82 - QG GLN 382 far 0 65 0 - 9.6-15.4 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 2 assignments used, quality = 0.92: H GLN 71 + HG3 GLN 71 OK 92 92 100 100 2.6-3.7 272=80, 271/1.8=76...(7) H ARG 74 - HG3 GLN 71 far 0 65 0 - 5.9-7.1 Violated in 1 structures by 0.00 A. Peak 2629 from c13no.peaks (8.32, 2.14, 28.91 ppm; 3.70 A): 1 out of 2 assignments used, quality = 0.98: H GLN 71 + QB GLN 71 OK 98 98 100 100 2.3-2.7 3.2=100 H GLN 71 - HB3 GLN 64 far 0 87 0 - 8.7-10.3 Violated in 0 structures by 0.00 A. Peak 2630 from c13no.peaks (8.32, 3.98, 59.02 ppm; 3.57 A): 1 out of 1 assignment used, quality = 0.98: H GLN 71 + HA GLN 71 OK 98 98 100 100 2.8-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 2631 from c13no.peaks (7.36, 3.98, 59.02 ppm; 4.37 A): 1 out of 3 assignments used, quality = 0.95: H TRP 72 + HA GLN 71 OK 95 95 100 100 3.3-3.4 3.6=100 H GLU 67 - HA GLN 71 far 0 60 0 - 8.7-9.1 QE PHE 47 - HA GLN 71 far 0 97 0 - 9.2-10.0 Violated in 0 structures by 0.00 A. Peak 2632 from c13no.peaks (7.36, 2.14, 28.91 ppm; 3.57 A): 1 out of 6 assignments used, quality = 0.75: H TRP 72 + QB GLN 71 OK 75 85 90 98 3.1-3.7 3.9=76, 193/275=51...(7) H GLU 67 - HB3 GLN 64 far 0 63 0 - 4.5-5.2 H GLU 67 - QB GLN 71 far 0 76 0 - 6.8-7.8 QE PHE 47 - QB GLN 71 far 0 100 0 - 7.1-8.7 QE PHE 47 - HB3 GLN 64 far 0 90 0 - 7.1-8.7 HZ2 TRP 72 - QB GLN 71 far 0 100 0 - 9.5-10.4 Violated in 3 structures by 0.03 A. Peak 2633 from c13no.peaks (1.61, 2.76, 28.49 ppm; 4.15 A): 1 out of 5 assignments used, quality = 0.99: QB ALA 43 + HB3 TRP 72 OK 99 100 100 100 1.9-3.2 1629=90, 1632/3.0=63...(10) QG ARG 74 - HB3 TRP 72 far 0 63 0 - 5.4-5.9 QG ARG 48 - HB3 TRP 72 far 0 100 0 - 7.3-9.7 HG LEU 45 - HB3 TRP 72 far 0 100 0 - 7.6-9.6 Violated in 0 structures by 0.00 A. Peak 2634 from c13no.peaks (0.79, 2.76, 28.49 ppm; 5.50 A increased from 5.27 A): 1 out of 3 assignments used, quality = 0.80: ?HB3 LEU 73 + HB3 TRP 72 OK 80 98 83 100 5.3-5.7 2636/1.8=98, 754/750=79...(6) HG LEU 73 - HB3 TRP 72 far 17 100 18 - 5.2-7.6 QD1 LEU 45 - HB3 TRP 72 far 0 57 0 - 6.3-8.2 Violated in 3 structures by 0.03 A. Peak 2635 from c13no.peaks (1.62, 3.32, 28.49 ppm; 4.72 A): 2 out of 6 assignments used, quality = 0.98: QB ALA 43 + HB2 TRP 72 OK 97 97 100 100 2.0-3.6 1629/1.8=96, 1632/3.0=75...(7) ?HB3 LEU 73 + HB2 TRP 72 OK 35 46 100 76 4.1-4.7 258/5.3=62, 125/122=37 QG ARG 46 - HB2 TRP 72 far 0 63 0 - 6.8-10.3 QG ARG 48 - HB2 TRP 72 far 0 100 0 - 7.2-9.3 HG LEU 45 - HB2 TRP 72 far 0 100 0 - 8.6-10.4 QG ARG 66 - HB2 TRP 72 far 0 63 0 - 8.8-10.1 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 = 0.97: ?HB3 LEU 73 + HB2 TRP 72 OK 97 97 100 100 4.1-4.7 2634/1.8=95, 754/2646=76...(6) HG LEU 73 - HB2 TRP 72 far 17 99 18 - 3.6-6.4 Violated in 0 structures by 0.00 A. Peak 2637 from c13no.peaks (3.13, 2.76, 28.49 ppm; 4.86 A): 1 out of 1 assignment used, quality = 0.97: HA CYS 69 + HB3 TRP 72 OK 97 97 100 100 3.3-4.8 2553=94, 2638/1.8=76...(7) Violated in 0 structures by 0.00 A. Peak 2638 from c13no.peaks (3.13, 3.32, 28.49 ppm; 4.98 A): 1 out of 1 assignment used, quality = 0.90: HA CYS 69 + HB2 TRP 72 OK 90 90 100 100 2.0-3.1 2637/1.8=82, 123/122=70...(7) Violated in 0 structures by 0.00 A. Peak 2639 from c13no.peaks (7.15, 2.76, 28.49 ppm; 4.41 A): 1 out of 1 assignment used, quality = 0.60: HD1 TRP 72 + HB3 TRP 72 OK 60 60 100 100 2.9-3.2 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 3.2-3.5 228=99, 229/1.8=87...(9) HZ2 TRP 72 - HB3 TRP 72 far 0 95 0 - 6.4-6.4 QE PHE 47 - HB3 TRP 72 far 0 89 0 - 6.6-7.5 Violated in 0 structures by 0.00 A. Peak 2641 from c13no.peaks (8.00, 2.76, 28.49 ppm; 4.24 A): 1 out of 2 assignments used, quality = 0.99: H LEU 73 + HB3 TRP 72 OK 99 99 100 100 3.6-3.9 750=99, 2646/1.8=74...(7) H CYS 49 - HB3 TRP 72 far 0 63 0 - 9.4-10.3 Violated in 0 structures by 0.00 A. Peak 2642 from c13no.peaks (8.34, 2.76, 28.49 ppm; 5.50 A increased from 5.25 A): 2 out of 2 assignments used, quality = 0.82: H ARG 74 + HB3 TRP 72 OK 64 95 68 100 5.3-5.7 993=94, 2647/1.8=87...(5) H GLN 71 + HB3 TRP 72 OK 49 60 95 86 5.2-5.6 4.6/228=76, ~2925=43 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 = 0.61: H ARG 44 + HB3 TRP 72 OK 61 63 100 98 2.5-3.4 3.6/2633=83, 4.6/695=43...(7) H ARG 48 - HB3 TRP 72 far 0 63 0 - 7.4-8.5 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 3.9-3.9 3.9=100 Violated in 0 structures by 0.00 A. Peak 2645 from c13no.peaks (7.35, 3.32, 28.49 ppm; 4.01 A): 1 out of 3 assignments used, quality = 0.99: H TRP 72 + HB2 TRP 72 OK 99 99 100 100 2.2-2.4 229=99, 228/1.8=84...(8) QE PHE 47 - HB2 TRP 72 far 0 89 0 - 5.8-6.5 HZ2 TRP 72 - HB2 TRP 72 far 0 95 0 - 6.1-6.1 Violated in 0 structures by 0.00 A. Peak 2646 from c13no.peaks (8.00, 3.32, 28.49 ppm; 4.35 A): 1 out of 2 assignments used, quality = 0.99: H LEU 73 + HB2 TRP 72 OK 99 99 100 100 2.3-2.6 4.5=91, 750/1.8=85...(7) H CYS 49 - HB2 TRP 72 far 0 63 0 - 9.4-10.5 Violated in 0 structures by 0.00 A. Peak 2647 from c13no.peaks (8.34, 3.32, 28.49 ppm; 5.23 A): 1 out of 2 assignments used, quality = 0.97: H ARG 74 + HB2 TRP 72 OK 97 98 100 99 4.3-4.6 291/229=75, 289/2646=74...(4) H ARG 48 - HB2 TRP 72 far 0 60 0 - 7.2-8.3 Violated in 0 structures by 0.00 A. Peak 2648 from c13no.peaks (1.77, 3.23, 57.48 ppm; 5.31 A increased from 4.72 A): 1 out of 8 assignments used, quality = 1.00: QE MET 83 + HA LEU 73 OK 100 100 100 100 3.8-5.3 8122/4.3=89, 1782/4.1=84...(7) HB3 ARG 74 - HA LEU 73 far 0 71 0 - 5.8-5.9 HG2 ARG 70 - HA LEU 73 far 0 63 0 - 7.0-7.6 HG2 ARG 78 - HA LEU 73 far 0 100 0 - 7.8-11.0 HB3 GLU 41 - HA LEU 73 far 0 76 0 - 8.3-11.0 QB LEU 84 - HA LEU 73 far 0 89 0 - 8.9-9.5 HB2 LEU 86 - HA LEU 73 far 0 99 0 - 9.4-11.1 QB ARG 48 - HA LEU 73 far 0 97 0 - 9.4-13.4 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 2.3-2.7 1899=96, 753/3.0=91...(9) QD2 LEU 87 - HA LEU 73 far 0 65 0 - 5.0-6.0 QD2 LEU 68 - HA LEU 73 far 0 100 0 - 8.7-10.4 Violated in 0 structures by 0.00 A. Peak 2650 from c13no.peaks (0.68, 3.23, 57.48 ppm; 3.95 A): 1 out of 2 assignments used, quality = 0.21: ?HB3 LEU 73 + HA LEU 73 OK 21 91 100 23 2.3-2.7 194/1853=22 QD1 LEU 86 - HA LEU 73 far 0 92 0 - 7.1-9.1 Violated in 0 structures by 0.00 A. Peak 2651 from c13no.peaks (4.14, 1.80, 29.25 ppm; 3.86 A): 1 out of 1 assignment used, quality = 0.99: HA ARG 74 + HB3 ARG 74 OK 99 99 100 100 2.3-2.5 3.0=100 Violated in 0 structures by 0.00 A. Peak 2652 from c13no.peaks (4.13, 1.92, 29.25 ppm; 3.82 A): 1 out of 7 assignments used, quality = 1.00: HA ARG 74 + HB2 ARG 74 OK 100 100 100 100 2.9-3.0 3.0=100 HA GLN 64 - HB3 GLU 413 lone 7 68 100 10 1.8-3.1 1339/3.0=8, ~908=3 HD2 PRO 112 - HB3 GLU 113 far 0 75 0 - 5.3-5.9 HD2 PRO 112 - HB3 GLU 81 far 0 86 0 - 8.0-10.2 HA PHE 50 - HB3 GLU 413 far 0 71 0 - 9.5-12.4 HD2 PRO 112 - HB3 GLU 381 far 0 86 0 - 9.5-13.3 HA GLN 64 - HB3 GLU 381 far 0 79 0 - 9.8-15.4 Violated in 0 structures by 0.00 A. Peak 2653 from c13no.peaks (4.14, 3.19, 44.13 ppm; 4.17 A): 1 out of 1 assignment used, quality = 0.99: HA ARG 74 + QD ARG 74 OK 99 99 100 99 2.3-4.1 4.3=93, 1265/2.1=92, 3.8/2675=8 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 2 assignments used, quality = 0.99: HA ARG 74 + QG ARG 74 OK 99 99 100 100 2.2-2.8 3.4=100 HA PHE 50 - HG LEU 45 far 0 60 0 - 8.6-12.4 Violated in 0 structures by 0.00 A. Peak 2655 from c13no.peaks (3.65, 1.59, 27.31 ppm; 5.22 A increased from 4.40 A): 1 out of 2 assignments used, quality = 0.39: HA ARG 70 + QG ARG 74 OK 39 57 93 73 3.8-5.3 2610/4.2=42, 1188/4.8=38 HA MET 83 - QG ARG 74 far 0 90 0 - 9.8-11.0 Violated in 2 structures by 0.01 A. Peak 2656 from c13no.peaks (3.20, 1.59, 27.31 ppm; 3.01 A): 1 out of 4 assignments used, quality = 1.00: QD ARG 74 + QG ARG 74 OK 100 100 100 100 2.0-2.1 2.1=100 HD3 PRO 75 - QG ARG 74 far 0 85 0 - 4.4-4.9 HD2 ARG 44 - HG LEU 45 far 0 51 0 - 5.1-10.3 HD2 ARG 44 - QG ARG 74 far 0 93 0 - 8.4-10.6 Violated in 0 structures by 0.00 A. Peak 2657 from c13no.peaks (2.32, 1.59, 27.31 ppm; 4.86 A): 0 out of 3 assignments used, quality = 0.00: HG2 GLU 41 - HG LEU 45 far 0 57 0 - 5.7-9.5 HG2 GLU 41 - QG ARG 74 far 0 99 0 - 8.3-10.1 HB2 LEU 87 - QG ARG 74 far 0 100 0 - 9.0-10.1 Violated in 20 structures by 2.06 A. Peak 2658 from c13no.peaks (2.31, 3.19, 44.13 ppm; 4.50 A): 0 out of 2 assignments used, quality = 0.00: HG2 GLU 41 - QD ARG 74 far 0 100 0 - 7.3-10.8 HB2 LEU 87 - QD ARG 74 far 0 95 0 - 9.9-11.0 Violated in 20 structures by 4.06 A. Peak 2659 from c13no.peaks (1.59, 3.19, 44.13 ppm; 2.88 A): 1 out of 4 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 - 5.0-7.1 QG ARG 66 - QD ARG 74 far 0 100 0 - 8.8-12.1 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 7 assignments used, quality = 1.00: HB3 ARG 74 + QG ARG 74 OK 100 100 100 100 2.1-2.5 2.5=100 HB3 GLU 41 - HG LEU 45 far 0 58 0 - 3.4-8.0 QE MET 83 - QG ARG 74 far 0 63 0 - 5.0-6.0 QB ARG 48 - HG LEU 45 far 0 44 0 - 5.8-8.4 HG LEU 87 - QG ARG 74 far 0 99 0 - 7.2-9.1 HG LEU 84 - QG ARG 74 far 0 89 0 - 8.0-9.0 HB3 GLU 41 - QG ARG 74 far 0 99 0 - 9.0-10.8 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 4 assignments used, quality = 1.00: HB2 ARG 74 + QG ARG 74 OK 100 100 100 100 2.1-2.5 2.5=100 QB ARG 46 - HG LEU 45 far 0 60 0 - 3.7-6.8 QB ALA 61 - HG LEU 45 far 0 29 0 - 9.5-12.3 QB ARG 46 - QG ARG 74 far 0 100 0 - 9.7-12.1 Violated in 0 structures by 0.00 A. Peak 2662 from c13no.peaks (3.20, 1.80, 29.25 ppm; 3.71 A): 1 out of 5 assignments used, quality = 0.99: QD ARG 74 + HB3 ARG 74 OK 99 99 100 100 2.0-3.3 3.2=100 HD3 PRO 75 - HB3 ARG 74 far 0 73 0 - 4.5-4.8 HD2 ARG 44 - HB3 GLU 41 far 0 74 0 - 4.7-7.0 HD2 ARG 70 - HB3 ARG 74 far 0 68 0 - 6.0-7.4 QD ARG 74 - HB3 GLU 41 far 0 91 0 - 8.6-11.7 Violated in 0 structures by 0.00 A. Peak 2663 from c13no.peaks (3.21, 1.92, 29.25 ppm; 3.88 A): 1 out of 6 assignments used, quality = 0.96: QD ARG 74 + HB2 ARG 74 OK 96 96 100 100 2.0-3.3 3.2=100 HA LEU 73 - HB2 ARG 74 far 0 63 0 - 4.2-4.6 HD3 PRO 75 - HB2 ARG 74 far 0 60 0 - 4.9-5.1 HD2 ARG 70 - HB2 ARG 74 far 0 81 0 - 7.1-8.2 HD2 ARG 70 - HB3 GLU 413 far 0 54 0 - 7.8-12.9 HD2 ARG 70 - HB3 GLU 81 far 0 63 0 - 9.6-14.6 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 8 assignments used, quality = 1.00: QG ARG 74 + HB2 ARG 74 OK 100 100 100 100 2.1-2.5 2.5=100 QG ARG 66 - HB3 GLU 413 far 0 75 0 - 3.3-5.5 QG ARG 66 - HB3 GLU 381 far 0 85 0 - 6.4-9.9 QG ARG 66 - HB3 GLU 81 far 0 85 0 - 6.7-9.7 QB ALA 43 - HB2 ARG 74 far 0 78 0 - 7.4-8.9 QB ALA 43 - HB3 GLU 413 far 0 52 0 - 8.2-12.0 QB ALA 95 - HB3 GLU 113 far 0 46 0 - 9.6-11.1 Violated in 0 structures by 0.00 A. Peak 2665 from c13no.peaks (1.59, 1.80, 29.25 ppm; 3.02 A): 1 out of 7 assignments used, quality = 1.00: QG ARG 74 + HB3 ARG 74 OK 100 100 100 100 2.1-2.5 2.5=100 HG LEU 45 - HB3 GLU 41 far 0 54 0 - 3.4-8.0 QB ALA 43 - HB3 GLU 41 far 0 68 0 - 6.3-6.8 QB ALA 43 - HB3 ARG 74 far 0 78 0 - 7.0-9.0 QG ARG 74 - HB3 GLU 41 far 0 93 0 - 9.0-10.8 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 - 8.8-9.5 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 13 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 - 4.2-5.2 HG3 PRO 112 - HB3 GLU 113 far 0 56 0 - 4.9-7.0 HG LEU 84 - HB3 GLU 81 far 0 71 0 - 6.6-8.8 HG LEU 86 - HB3 GLU 81 far 0 85 0 - 7.5-11.1 HG3 PRO 112 - HB3 GLU 81 far 0 65 0 - 7.6-10.7 HG LEU 84 - HB3 GLU 413 far 0 61 0 - 7.8-13.6 QE MET 83 - HB3 GLU 81 far 0 48 0 - 8.3-8.8 HG LEU 87 - HB2 ARG 74 far 0 99 0 - 8.6-9.7 HG LEU 84 - HB3 GLU 381 far 0 71 0 - 8.8-11.9 HG3 PRO 112 - HB3 GLU 381 far 0 65 0 - 8.9-12.6 HG LEU 84 - HB2 ARG 74 far 0 89 0 - 8.9-10.1 HG LEU 87 - HB3 GLU 81 far 0 84 0 - 10.0-12.5 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; 5.50 A increased from 5.03 A): 1 out of 2 assignments used, quality = 0.53: H LEU 73 + QD ARG 74 OK 53 89 98 62 4.1-5.5 289/5.2=61 H ARG 78 - QD ARG 74 far 0 87 0 - 7.6-8.4 Violated in 4 structures by 0.00 A. Peak 2670 from c13no.peaks (8.06, 4.13, 55.78 ppm; 3.80 A): 0 out of 1 assignment used, quality = 0.00: H LEU 84 - HA ARG 74 far 0 98 0 - 7.5-8.3 Violated in 20 structures by 4.24 A. Peak 2671 from c13no.peaks (7.36, 4.13, 55.78 ppm; 4.76 A): 1 out of 4 assignments used, quality = 0.66: H TRP 72 + HA ARG 74 OK 66 93 100 70 4.5-4.7 291/3.0=70 HZ2 TRP 72 - HA ARG 74 far 0 100 0 - 9.5-10.2 H GLU 67 - HA ARG 74 far 0 63 0 - 9.6-10.3 QE PHE 47 - HA ARG 74 far 0 98 0 - 9.6-10.6 Violated in 0 structures by 0.00 A. Peak 2672 from c13no.peaks (8.04, 1.80, 29.25 ppm; 3.79 A): 0 out of 2 assignments used, quality = 0.00: H ARG 78 - HB3 ARG 74 far 0 97 0 - 6.5-7.2 H LEU 84 - HB3 ARG 74 far 0 97 0 - 9.4-10.1 Violated in 20 structures by 2.98 A. Peak 2673 from c13no.peaks (8.03, 1.59, 27.31 ppm; 4.18 A): 0 out of 3 assignments used, quality = 0.00: H CYS 49 - HG LEU 45 far 0 60 0 - 5.5-8.5 H ARG 78 - QG ARG 74 far 0 100 0 - 7.2-8.2 H LEU 84 - QG ARG 74 far 0 83 0 - 8.8-9.7 Violated in 20 structures by 2.43 A. Peak 2674 from c13no.peaks (7.48, 1.59, 27.31 ppm; 5.12 A): 0 out of 0 assignments used, quality = 0.00: Peak 2675 from c13no.peaks (3.18, 4.00, 51.25 ppm; 3.53 A): 1 out of 3 assignments used, quality = 0.99: HD3 PRO 75 + HD2 PRO 75 OK 99 99 100 100 1.8-1.8 1.8=100 QD ARG 74 - HD2 PRO 75 poor 16 97 23 74 3.0-5.8 3.2/2684=46, 2653/3.8=35 HD3 ARG 70 - HD2 PRO 75 far 8 83 10 - 2.4-4.0 Violated in 0 structures by 0.00 A. Peak 2676 from c13no.peaks (1.54, 4.35, 64.12 ppm; 4.99 A increased from 4.44 A): 1 out of 3 assignments used, quality = 0.93: HB3 ARG 78 + HA PRO 75 OK 93 96 100 97 4.1-4.8 1645/1643=85...(3) HG3 ARG 70 - HA PRO 75 far 0 96 0 - 6.2-6.5 Violated in 0 structures by 0.00 A. Peak 2677 from c13no.peaks (1.82, 3.18, 51.25 ppm; 3.73 A): 0 out of 4 assignments used, quality = 0.00: HG LEU 84 - HD3 PRO 75 far 0 100 0 - 4.3-5.3 HB3 ARG 74 - HD3 PRO 75 far 0 76 0 - 4.5-4.8 HG LEU 87 - HD3 PRO 75 far 0 96 0 - 6.1-7.2 HG LEU 86 - HD3 PRO 75 far 0 92 0 - 8.8-10.7 Violated in 20 structures by 0.43 A. Peak 2678 from c13no.peaks (1.53, 3.18, 51.25 ppm; 4.30 A): 1 out of 5 assignments used, quality = 0.92: HG3 ARG 70 + HD3 PRO 75 OK 92 100 93 100 3.1-3.5 2682/1.8=78...(10) HB3 ARG 78 - HD3 PRO 75 far 0 100 0 - 7.4-8.2 HB3 LEU 68 - HD3 PRO 75 far 0 90 0 - 9.2-10.0 HB2 ARG 44 - HD3 PRO 75 far 0 60 0 - 9.6-12.2 Violated in 0 structures by 0.00 A. Peak 2679 from c13no.peaks (1.27, 3.18, 51.25 ppm; 5.50 A increased from 4.80 A): 1 out of 2 assignments used, quality = 0.47: ?HB3 LEU 73 + HD3 PRO 75 OK 47 91 55 94 5.2-6.0 1905/2688=81...(4) HB2 LEU 73 - HD3 PRO 75 far 17 95 18 - 5.2-6.0 Violated in 14 structures by 0.10 A. Peak 2680 from c13no.peaks (0.74, 3.18, 51.25 ppm; 3.96 A): 1 out of 3 assignments used, quality = 1.00: QD1 LEU 84 + HD3 PRO 75 OK 100 100 100 100 2.0-2.7 8315=100, 2683/1.8=67...(10) QD1 LEU 87 - HD3 PRO 75 far 0 100 0 - 4.5-5.4 Violated in 0 structures by 0.00 A. Peak 2681 from c13no.peaks (0.93, 3.18, 51.25 ppm; 5.50 A increased from 5.08 A): 1 out of 2 assignments used, quality = 0.54: ?HB3 LEU 73 + HD3 PRO 75 OK 54 100 55 97 5.2-6.0 999/2704=91, 753/2703=44...(4) QG1 VAL 88 - HD3 PRO 75 far 0 68 0 - 9.8-10.7 Violated in 14 structures by 0.10 A. Peak 2682 from c13no.peaks (1.53, 4.00, 51.25 ppm; 4.25 A): 1 out of 3 assignments used, quality = 1.00: HG3 ARG 70 + HD2 PRO 75 OK 100 100 100 100 2.5-3.4 2594=81, 2678/1.8=76...(11) HB3 ARG 78 - HD2 PRO 75 far 0 100 0 - 8.1-8.8 Violated in 0 structures by 0.00 A. Peak 2683 from c13no.peaks (0.75, 4.00, 51.25 ppm; 4.15 A): 1 out of 3 assignments used, quality = 0.93: QD1 LEU 84 + HD2 PRO 75 OK 93 93 100 100 3.3-4.1 8315/1.8=90, 3006=86...(11) QD1 LEU 87 - HD2 PRO 75 far 0 93 0 - 6.0-6.8 Violated in 2 structures by 0.01 A. Peak 2684 from c13no.peaks (1.82, 4.00, 51.25 ppm; 3.83 A): 1 out of 3 assignments used, quality = 0.60: HB3 ARG 74 + HD2 PRO 75 OK 60 76 100 79 3.4-3.8 4.8=52, 4.0/313=44...(4) HG LEU 84 - HD2 PRO 75 far 0 100 0 - 5.5-6.8 HG LEU 87 - HD2 PRO 75 far 0 96 0 - 7.8-8.8 Violated in 0 structures by 0.00 A. Peak 2685 from c13no.peaks (2.00, 4.00, 51.25 ppm; 3.60 A): 2 out of 4 assignments used, quality = 0.99: QG PRO 75 + HD2 PRO 75 OK 98 98 100 100 2.2-2.2 2.2=100 QB ARG 70 + HD2 PRO 75 OK 57 89 65 99 2.1-4.0 2.5/2687=50, 2.5/2682=49...(13) QB GLU 76 - HD2 PRO 75 far 0 100 0 - 4.4-4.7 QB GLN 82 - HD2 PRO 75 far 0 100 0 - 9.2-10.0 Violated in 0 structures by 0.00 A. Peak 2686 from c13no.peaks (2.09, 4.00, 51.25 ppm; 3.78 A): 1 out of 3 assignments used, quality = 1.00: QB PRO 75 + HD2 PRO 75 OK 100 100 100 100 3.5-3.5 2.9=100 QB GLU 67 - HD2 PRO 75 far 0 60 0 - 7.3-8.4 HG3 PRO 40 - HD2 PRO 75 far 0 87 0 - 9.4-12.2 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 2.9-3.4 1188/1.8=85...(10) Violated in 0 structures by 0.00 A. Peak 2688 from c13no.peaks (3.62, 3.18, 51.25 ppm; 4.12 A): 1 out of 1 assignment used, quality = 0.99: HA ARG 70 + HD3 PRO 75 OK 99 99 100 100 1.8-2.1 1188=92, 2996/8315=74...(11) 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 - 4.8-6.2 HB3 SER 79 - HD3 PRO 75 far 0 100 0 - 9.1-9.7 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 - 5.5-6.4 QB ARG 66 - HA PRO 75 far 0 99 0 - 8.3-10.5 Violated in 20 structures by 2.36 A. Peak 2693 from c13no.peaks (1.81, 4.35, 64.12 ppm; 3.52 A): 0 out of 4 assignments used, quality = 0.00: HG LEU 84 - HA PRO 75 far 0 95 0 - 4.5-7.2 HB3 ARG 74 - HA PRO 75 far 0 99 0 - 5.1-5.3 HG LEU 87 - HA PRO 75 far 0 100 0 - 7.3-8.1 HG LEU 86 - HA PRO 75 far 0 100 0 - 8.2-10.1 Violated in 20 structures by 1.20 A. Peak 2694 from c13no.peaks (0.90, 4.35, 64.12 ppm; 3.96 A): 1 out of 4 assignments used, quality = 0.83: QG2 VAL 77 + HA PRO 75 OK 83 95 100 88 3.0-3.5 1738/2714=47...(4) QG1 VAL 77 - HA PRO 75 far 0 100 0 - 5.1-6.0 QD2 LEU 86 - HA PRO 75 far 0 98 0 - 6.5-9.1 Violated in 0 structures by 0.00 A. Peak 2695 from c13no.peaks (0.75, 4.35, 64.12 ppm; 4.48 A): 1 out of 3 assignments used, quality = 0.98: QD1 LEU 84 + HA PRO 75 OK 98 98 100 100 3.5-4.0 3007=97, 2697/2.2=82...(5) QD1 LEU 87 - HA PRO 75 far 0 98 0 - 5.1-5.9 Violated in 0 structures by 0.00 A. Peak 2696 from c13no.peaks (1.87, 2.09, 32.40 ppm; 3.63 A increased from 3.06 A): 1 out of 2 assignments used, quality = 0.75: HB2 LYS 80 + QB PRO 75 OK 75 100 100 75 2.9-3.6 289/2879=39...(4) QB ARG 66 - QB PRO 75 far 0 99 0 - 5.9-8.0 Violated in 1 structures by 0.00 A. Peak 2697 from c13no.peaks (0.75, 2.09, 32.40 ppm; 4.03 A): 1 out of 3 assignments used, quality = 0.97: QD1 LEU 84 + QB PRO 75 OK 97 98 100 99 1.9-2.5 8315/2.9=77, 3007/2.2=65...(6) QD1 LEU 87 - QB PRO 75 far 0 98 0 - 4.3-5.1 Violated in 0 structures by 0.00 A. Peak 2698 from c13no.peaks (4.35, 1.99, 27.63 ppm; 4.41 A): 1 out of 2 assignments used, quality = 1.00: HA PRO 75 + QG PRO 75 OK 100 100 100 100 3.5-3.5 3.5=100 HA GLN 107 - HG LEU 93 far 0 73 0 - 8.2-9.9 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 8 assignments used, quality = 1.00: HD2 PRO 75 + QG PRO 75 OK 100 100 100 100 2.2-2.2 2.2=100 HA GLN 105 - HG LEU 93 poor 13 58 23 - 3.5-6.0 HA PRO 112 - HG LEU 93 far 0 73 0 - 5.0-8.0 HA PHE 92 - HG LEU 93 far 0 94 0 - 5.5-7.4 HA GLN 71 - QG PRO 75 far 0 76 0 - 5.6-7.0 HB3 SER 79 - QG PRO 75 far 0 100 0 - 6.9-7.6 HA ILE 100 - HG LEU 93 far 0 94 0 - 8.2-12.2 HB3 SER 111 - HG LEU 93 far 0 95 0 - 8.3-12.0 Violated in 0 structures by 0.00 A. Peak 2701 from c13no.peaks (3.19, 2.09, 32.40 ppm; 4.73 A): 1 out of 3 assignments used, quality = 0.97: HD3 PRO 75 + QB PRO 75 OK 97 97 100 100 2.9-2.9 2.9=100 HD3 ARG 70 - QB PRO 75 far 7 71 10 - 4.3-6.8 QD ARG 74 - QB PRO 75 far 0 99 0 - 5.8-7.4 Violated in 0 structures by 0.00 A. Peak 2702 from c13no.peaks (3.18, 1.99, 27.63 ppm; 4.25 A): 1 out of 3 assignments used, quality = 0.99: HD3 PRO 75 + QG PRO 75 OK 99 99 100 100 2.2-2.2 2.2=100 HD3 ARG 70 - QG PRO 75 poor 17 83 20 - 2.3-5.0 QD ARG 74 - QG PRO 75 far 0 97 0 - 4.6-6.9 Violated in 0 structures by 0.00 A. Peak 2703 from c13no.peaks (7.99, 3.18, 51.25 ppm; 5.36 A increased from 5.05 A): 1 out of 1 assignment used, quality = 0.98: H LEU 73 + HD3 PRO 75 OK 98 100 100 98 4.3-5.4 290/2704=82, 319/1188=68 Violated in 2 structures by 0.00 A. Peak 2704 from c13no.peaks (8.35, 3.18, 51.25 ppm; 4.10 A): 1 out of 1 assignment used, quality = 0.99: H ARG 74 + HD3 PRO 75 OK 99 100 100 99 3.1-3.4 313/1.8=79, 994=68...(10) 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 4.2-4.4 310/1.8=93, 2719/2.2=86...(7) Violated in 0 structures by 0.00 A. Peak 2706 from c13no.peaks (8.35, 4.00, 51.25 ppm; 4.10 A): 1 out of 1 assignment used, quality = 0.97: H ARG 74 + HD2 PRO 75 OK 97 100 98 100 3.7-3.9 313=100, 994/1.8=89...(11) Violated in 1 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 1.40 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 3.0-3.3 1738/2694=54, 306/3.5=46...(4) H LEU 84 - HA PRO 75 far 0 100 0 - 4.5-5.6 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 3.0-3.1 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 2 assignments used, quality = 0.95: H LEU 93 + HG LEU 93 OK 95 97 98 100 2.1-4.4 767/2.1=91, 766/2.1=81...(12) H LEU 62 - HG LEU 93 far 0 85 0 - 8.5-11.0 Violated in 0 structures by 0.00 A. Peak 2719 from c13no.peaks (9.82, 1.99, 27.63 ppm; 4.74 A): 1 out of 1 assignment used, quality = 0.99: H GLU 76 + QG PRO 75 OK 99 100 100 100 3.5-3.9 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 5 assignments used, quality = 1.00: QD1 ILE 100 + HG13 ILE 100 OK 99 99 100 100 2.1-2.1 2.1=100 QG2 ILE 100 + HG13 ILE 100 OK 86 95 95 96 2.1-2.5 3.2=70, 3.2/424=30...(12) QD2 LEU 122 - HG13 ILE 100 far 0 85 0 - 4.2-9.2 QD1 LEU 122 - HG13 ILE 100 far 0 87 0 - 5.1-7.9 QQG VAL 104 - HG13 ILE 100 far 0 92 0 - 5.4-6.6 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 3 assignments used, quality = 1.00: HG12 ILE 100 + QD1 ILE 100 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 122 - QD1 ILE 100 far 0 99 0 - 5.5-7.8 QB ALA 63 - QD1 ILE 400 far 0 68 0 - 8.8-10.9 Violated in 0 structures by 0.00 A. Peak 2723 from c13no.peaks (1.17, 0.88, 12.75 ppm; 2.85 A): 1 out of 1 assignment used, quality = 0.99: HG13 ILE 100 + QD1 ILE 100 OK 99 99 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 2724 from c13no.peaks (0.76, 0.88, 12.75 ppm; 2.57 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 89 - QD1 ILE 100 far 0 71 0 - 8.9-11.3 QD1 LEU 65 - QD1 ILE 100 far 0 98 0 - 9.4-10.8 Violated in 20 structures by 6.59 A. Peak 2725 from c13no.peaks (2.06, 0.88, 12.75 ppm; 3.24 A): 0 out of 8 assignments used, quality = 0.00: HB3 PRO 58 - QD1 ILE 100 far 0 97 0 - 3.7-5.2 HB2 GLN 101 - QD1 ILE 100 far 0 99 0 - 4.0-5.4 QB GLU 99 - QD1 ILE 100 far 0 85 0 - 4.1-5.1 HG3 GLN 101 - QD1 ILE 100 far 0 96 0 - 6.2-7.7 HB2 GLU 125 - QD1 ILE 100 far 0 99 0 - 7.2-12.2 QG PRO 126 - QD1 ILE 100 far 0 100 0 - 8.2-13.2 HB3 PRO 58 - QD1 ILE 400 far 0 97 0 - 8.4-9.3 QB GLN 105 - QD1 ILE 100 far 0 57 0 - 8.4-9.4 Violated in 20 structures by 0.63 A. Peak 2726 from c13no.peaks (2.29, 0.88, 12.75 ppm; 3.61 A increased from 3.39 A): 1 out of 5 assignments used, quality = 0.97: HG2 PRO 97 + QD1 ILE 100 OK 97 97 100 100 2.8-3.6 3385=71, 2.3/2728=70...(16) HB VAL 119 - QD1 ILE 100 poor 16 73 70 30 3.1-4.6 3.0/2730=27, ~3946=4 QG GLU 125 - QD1 ILE 100 far 0 97 0 - 5.5-11.8 QB GLN 107 - QD1 ILE 100 far 0 100 0 - 9.4-11.0 HB2 PRO 126 - QD1 ILE 100 far 0 87 0 - 9.8-14.4 Violated in 0 structures by 0.00 A. Peak 2727 from c13no.peaks (2.59, 0.88, 12.75 ppm; 5.05 A increased from 4.48 A): 1 out of 2 assignments used, quality = 0.97: HB2 PRO 97 + QD1 ILE 100 OK 97 97 100 100 4.7-5.1 3.0/2728=93, 3.0/2731=89...(15) HB3 PHE 50 - QD1 ILE 100 far 0 78 0 - 9.8-11.7 Violated in 4 structures by 0.01 A. Peak 2728 from c13no.peaks (3.24, 0.88, 12.75 ppm; 3.39 A): 1 out of 4 assignments used, quality = 1.00: HD3 PRO 97 + QD1 ILE 100 OK 100 100 100 100 1.6-1.9 1.8/2731=64, 2.3/2726=50...(18) QD ARG 103 - QD1 ILE 100 far 0 99 0 - 5.5-7.7 QD ARG 124 - QD1 ILE 100 far 0 89 0 - 7.3-10.8 HB2 PHE 50 - QD1 ILE 400 far 0 81 0 - 9.4-13.3 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 = 0.90: QD ARG 123 + QD1 ILE 100 OK 90 100 93 97 1.8-4.1 4026=87, ~4039=39...(8) QD ARG 123 - QD1 ILE 400 far 0 100 0 - 9.3-11.1 Violated in 5 structures by 0.08 A. Peak 2730 from c13no.peaks (3.50, 0.88, 12.75 ppm; 5.50 A increased from 4.44 A): 1 out of 1 assignment used, quality = 0.66: HA VAL 119 + QD1 ILE 100 OK 66 92 98 74 4.2-5.4 3948/3472=62...(3) Violated in 1 structures by 0.01 A. Peak 2731 from c13no.peaks (3.82, 0.88, 12.75 ppm; 3.64 A): 1 out of 11 assignments used, quality = 1.00: HD2 PRO 97 + QD1 ILE 100 OK 100 100 100 100 2.7-3.2 1.8/2728=80, 2.3/2726=57...(17) HA GLU 54 - QD1 ILE 400 far 5 92 5 - 3.6-6.5 HD3 PRO 58 - QD1 ILE 100 far 0 100 0 - 5.3-6.5 HA GLU 54 - QD1 ILE 100 far 0 92 0 - 5.8-8.2 HD3 PRO 58 - QD1 ILE 400 far 0 100 0 - 6.0-7.1 QA GLY 128 - QD1 ILE 100 far 0 78 0 - 6.4-13.7 HA3 GLY 94 - QD1 ILE 100 far 0 63 0 - 6.8-8.1 HD3 PRO 98 - QD1 ILE 100 far 0 85 0 - 6.9-7.1 HA VAL 104 - QD1 ILE 100 far 0 85 0 - 7.9-8.7 HD2 PRO 126 - QD1 ILE 100 far 0 99 0 - 8.7-13.5 HD2 PRO 97 - QD1 ILE 400 far 0 100 0 - 9.3-10.2 Violated in 0 structures by 0.00 A. Peak 2732 from c13no.peaks (4.02, 0.88, 12.75 ppm; 4.37 A increased from 3.49 A): 1 out of 2 assignments used, quality = 0.99: HA ILE 100 + QD1 ILE 100 OK 99 99 100 100 3.9-4.2 4.2=100 HA PHE 92 - QD1 ILE 100 far 0 68 0 - 9.4-10.3 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 2.9-3.7 3.9=94, 1617/3.2=65...(14) 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 2.0-3.2 1005=97, 1011/1.8=90...(6) Violated in 0 structures by 0.00 A. Peak 2738 from c13no.peaks (9.83, 1.99, 28.30 ppm; 4.18 A): 1 out of 1 assignment used, quality = 1.00: H GLU 76 + QB GLU 76 OK 100 100 100 100 2.4-2.6 3.2=100 Violated in 0 structures by 0.00 A. Peak 2740 from c13no.peaks (2.28, 2.28, 36.37 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 76 + HG3 GLU 76 OK 100 100 - 100 QG GLU 125 + QG GLU 125 OK 62 62 - 100 Peak 2741 from c13no.peaks (9.83, 2.28, 36.37 ppm; 4.65 A): 1 out of 1 assignment used, quality = 1.00: H GLU 76 + HG3 GLU 76 OK 100 100 100 100 2.0-3.6 1011=99, 1005/1.8=90...(5) Violated in 0 structures by 0.00 A. Peak 2743 from c13no.peaks (2.29, 4.19, 58.83 ppm; 4.04 A increased from 3.40 A): 1 out of 1 assignment used, quality = 1.00: HG3 GLU 76 + HA GLU 76 OK 100 100 100 100 3.8-4.0 3.7=100 Violated in 0 structures by 0.00 A. Peak 2744 from c13no.peaks (2.39, 4.19, 58.83 ppm; 3.71 A increased from 3.50 A): 1 out of 1 assignment used, quality = 0.99: HG2 GLU 76 + HA GLU 76 OK 99 99 100 100 3.6-3.7 3.7=100 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 1 assignment used, quality = 1.00: HG3 GLU 76 + QB GLU 76 OK 100 100 100 100 2.1-2.3 2.5=100 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 4 assignments used, quality = 1.00: HA GLU 76 + HG3 GLU 76 OK 100 100 100 100 3.8-4.0 3.7=100 HA ARG 103 - QG GLU 125 far 0 71 0 - 4.8-12.3 HA LEU 118 - QG GLU 125 far 0 81 0 - 5.8-13.6 HA3 GLY 39 - HG3 GLU 76 far 0 93 0 - 9.9-13.5 Violated in 3 structures by 0.00 A. Peak 2748 from c13no.peaks (4.20, 2.39, 36.37 ppm; 3.86 A increased from 3.64 A): 1 out of 1 assignment used, quality = 1.00: HA GLU 76 + HG2 GLU 76 OK 100 100 100 100 3.6-3.7 3.7=100 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 4 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 - 5.4-18.5 QG GLN 105 - QG GLU 125 far 0 80 0 - 6.8-15.2 HG2 GLN 101 - QG GLU 125 far 0 64 0 - 8.8-16.4 Violated in 0 structures by 0.00 A. Peak 2750 from c13no.peaks (2.29, 2.39, 36.37 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: HG3 GLU 76 + HG2 GLU 76 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 PRO 40 - HG2 GLU 76 far 0 81 0 - 9.6-13.1 Violated in 0 structures by 0.00 A. Peak 2753 from c13no.peaks (0.89, 2.28, 36.37 ppm; 4.25 A increased from 3.58 A): 2 out of 9 assignments used, quality = 0.99: QG2 VAL 77 + HG3 GLU 76 OK 97 100 98 100 3.6-4.3 8159=77, ~2779=67...(8) QG1 VAL 77 + HG3 GLU 76 OK 74 93 80 99 2.8-5.5 2779/1.8=91, 2.1/8159=60...(6) QD2 LEU 122 - QG GLU 125 poor 20 60 33 - 2.2-7.8 QD1 LEU 122 - QG GLU 125 far 2 62 3 - 4.3-9.1 QG2 ILE 100 - QG GLU 125 far 0 76 0 - 4.7-9.7 QD1 ILE 100 - QG GLU 125 far 0 78 0 - 5.5-11.8 QQG VAL 104 - QG GLU 125 far 0 68 0 - 6.5-10.3 QD2 LEU 118 - QG GLU 125 far 0 50 0 - 6.6-13.5 Violated in 1 structures by 0.00 A. Peak 2754 from c13no.peaks (0.89, 2.39, 36.37 ppm; 3.55 A): 2 out of 3 assignments used, quality = 0.88: QG1 VAL 77 + HG2 GLU 76 OK 72 93 80 96 2.3-4.4 2779=79, ~8159=33...(7) QG2 VAL 77 + HG2 GLU 76 OK 58 100 60 97 3.0-3.9 2.1/2779=66, 8159/1.8=49...(8) Violated in 2 structures by 0.01 A. Peak 2755 from c13no.peaks (7.78, 2.28, 36.37 ppm; 4.74 A): 1 out of 2 assignments used, quality = 1.00: H VAL 77 + HG3 GLU 76 OK 100 100 100 100 3.1-3.7 1015/1.8=90, 1017/2.5=85...(5) H ARG 123 - QG GLU 125 far 8 62 13 - 4.3-8.0 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 = 0.80: H ARG 78 + HB VAL 77 OK 80 100 80 100 3.6-4.1 1024=83, 1027/2.1=82...(7) H LEU 84 - HB VAL 77 far 0 83 0 - 9.5-10.6 Violated in 4 structures by 0.04 A. Peak 2760 from c13no.peaks (6.92, 0.90, 21.81 ppm; 4.98 A): 1 out of 8 assignments used, quality = 1.00: QD PHE 92 + QG1 VAL 88 OK 100 100 100 100 3.0-3.8 150=100, 144/3796=77...(12) QD PHE 92 - QG1 VAL 388 far 0 100 0 - 6.4-7.4 HZ PHE 92 - QG1 VAL 88 far 0 62 0 - 6.5-7.4 HZ PHE 92 - QG1 VAL 388 far 0 62 0 - 7.3-8.8 HE22 GLN 59 - QG1 VAL 88 far 0 99 0 - 7.4-8.7 H PHE 50 - QG1 VAL 88 far 0 70 0 - 8.4-9.4 HE22 GLN 59 - QG1 VAL 388 far 0 99 0 - 8.5-11.1 H LEU 96 - QG1 VAL 88 far 0 91 0 - 9.1-10.0 Violated in 0 structures by 0.00 A. Peak 2761 from c13no.peaks (7.22, 0.90, 21.81 ppm; 4.75 A): 0 out of 1 assignment used, quality = 0.00: QD PHE 47 - QG1 VAL 88 far 0 84 0 - 5.7-6.7 Violated in 20 structures by 1.57 A. Peak 2762 from c13no.peaks (7.37, 0.90, 21.81 ppm; 5.06 A increased from 4.50 A): 1 out of 7 assignments used, quality = 0.92: QE PHE 47 + QG1 VAL 88 OK 92 99 93 100 4.5-5.2 3164/2.1=91, 95/3.2=83...(10) H GLU 67 - QG1 VAL 88 far 0 93 0 - 5.8-6.5 HH2 TRP 72 - QG1 VAL 88 far 0 73 0 - 8.5-9.7 H GLU 67 - QG1 VAL 388 far 0 93 0 - 8.8-10.4 H TRP 72 - QG1 VAL 77 far 0 63 0 - 8.8-10.8 HZ2 TRP 72 - QG1 VAL 77 far 0 98 0 - 9.0-10.8 HH2 TRP 72 - QG1 VAL 77 far 0 73 0 - 9.7-11.6 Violated in 2 structures by 0.01 A. Peak 2763 from c13no.peaks (7.79, 0.90, 21.81 ppm; 3.75 A): 1 out of 4 assignments used, quality = 0.97: H VAL 77 + QG1 VAL 77 OK 97 97 100 100 2.7-3.8 1737/2.1=83, 4.0=80...(9) H ALA 61 - QG1 VAL 88 far 0 100 0 - 5.9-6.7 H GLY 94 - QG1 VAL 88 far 0 88 0 - 7.0-7.7 H ALA 61 - QG1 VAL 388 far 0 100 0 - 8.4-9.8 Violated in 3 structures by 0.01 A. Peak 2764 from c13no.peaks (8.04, 0.90, 21.81 ppm; 4.19 A increased from 3.95 A): 1 out of 4 assignments used, quality = 0.87: H ARG 78 + QG1 VAL 77 OK 87 87 100 100 3.5-4.1 4.3=92, 1738/2.1=87...(8) H LEU 84 - QG1 VAL 88 far 0 100 0 - 7.3-8.0 H LEU 84 - QG1 VAL 77 far 0 100 0 - 8.5-9.5 H CYS 49 - QG1 VAL 88 far 0 88 0 - 9.3-10.1 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 6 assignments used, quality = 0.70: H LEU 89 + QG1 VAL 88 OK 70 70 100 99 2.2-3.4 4.1=93, 3159/2.1=62...(7) H SER 79 - QG1 VAL 77 far 0 99 0 - 5.7-7.4 H LEU 68 - QG1 VAL 88 far 0 82 0 - 6.5-7.2 H ALA 116 - QG1 VAL 88 far 0 65 0 - 7.0-7.5 H ALA 116 - QG1 VAL 388 far 0 65 0 - 8.7-10.3 H LEU 89 - QG1 VAL 388 far 0 70 0 - 9.7-10.2 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 5.1-5.4 1036=93, 1035/1729=89...(8) Violated in 0 structures by 0.00 A. Peak 2767 from c13no.peaks (8.66, 0.90, 21.81 ppm; 4.26 A increased from 4.01 A): 1 out of 2 assignments used, quality = 0.97: H ARG 66 + QG1 VAL 88 OK 97 97 100 100 3.4-4.1 945=92, 944/2.1=79...(17) H ARG 66 - QG1 VAL 388 far 0 97 0 - 7.9-8.9 Violated in 0 structures by 0.00 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 1122=96, 3161/2.1=84...(10) H VAL 88 - QG1 VAL 388 far 0 97 0 - 9.9-10.8 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 3.6-4.1 1169=99, 1170/8282=72...(11) H PHE 92 - QG1 VAL 388 far 0 100 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 2770 from c13no.peaks (9.83, 0.90, 21.81 ppm; 4.82 A): 1 out of 1 assignment used, quality = 0.80: H GLU 76 + QG1 VAL 77 OK 80 100 80 100 4.0-5.6 1741/2.1=87, 294/2763=77...(7) Violated in 4 structures by 0.16 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 3.4-3.5 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 2.7-3.6 1016=95, 1737/2.1=85...(8) Violated in 0 structures by 0.00 A. Peak 2775 from c13no.peaks (1.78, 2.19, 34.56 ppm; 4.11 A increased from 3.66 A): 2 out of 3 assignments used, quality = 0.88: HG2 ARG 78 + HB VAL 77 OK 84 90 95 98 3.1-4.2 2817/2.1=67, 1.8/2792=46...(7) QE MET 83 + HB VAL 77 OK 25 97 38 69 4.0-5.2 1647/4.5=34...(5) HB3 ARG 74 - HB VAL 77 far 0 95 0 - 5.7-8.0 Violated in 0 structures by 0.00 A. Peak 2776 from c13no.peaks (1.52, 2.19, 34.56 ppm; 4.22 A): 0 out of 2 assignments used, quality = 0.00: HB3 ARG 78 - HB VAL 77 far 0 100 0 - 4.8-6.5 Violated in 20 structures by 0.96 A. Peak 2777 from c13no.peaks (2.35, 0.88, 20.20 ppm; 3.64 A): 0 out of 1 assignment used, quality = 0.00: HB2 LEU 87 - QG2 VAL 77 far 0 71 0 - 8.7-10.0 Violated in 20 structures by 5.47 A. Peak 2778 from c13no.peaks (2.21, 0.90, 21.81 ppm; 2.75 A): 1 out of 9 assignments used, quality = 0.81: HB VAL 77 + QG1 VAL 77 OK 81 81 100 100 2.1-2.1 2.1=100 HG3 GLU 113 - QG1 VAL 88 far 0 95 0 - 5.7-6.6 HG3 GLU 113 - QG1 VAL 388 far 0 95 0 - 5.9-7.5 HB2 MET 83 - QG1 VAL 77 far 0 99 0 - 6.9-7.9 HG3 GLU 81 - QG1 VAL 88 far 0 98 0 - 8.6-10.4 HB2 MET 83 - QG1 VAL 88 far 0 98 0 - 8.8-9.3 HG3 PRO 58 - QG1 VAL 88 far 0 88 0 - 9.7-10.9 HG3 GLU 81 - QG1 VAL 388 far 0 98 0 - 9.8-13.2 HG3 PRO 58 - QG1 VAL 388 far 0 88 0 - 9.8-12.5 Violated in 0 structures by 0.00 A. Peak 2779 from c13no.peaks (2.37, 0.90, 21.81 ppm; 3.10 A): 1 out of 11 assignments used, quality = 0.57: HG2 GLU 76 + QG1 VAL 77 OK 57 85 80 84 2.3-4.4 2754=29, 1015/2763=25...(8) HG2 GLU 85 - QG1 VAL 88 far 0 77 0 - 3.6-4.6 HG2 GLU 85 - QG1 VAL 388 far 0 77 0 - 7.2-8.6 HG2 GLU 67 - QG1 VAL 88 far 0 99 0 - 7.6-8.7 HB2 PRO 58 - QG1 VAL 88 far 0 70 0 - 7.8-9.1 HG2 GLU 114 - QG1 VAL 88 far 0 77 0 - 8.3-10.1 HG3 GLU 60 - QG1 VAL 388 far 0 93 0 - 8.4-10.8 HG3 GLU 60 - QG1 VAL 88 far 0 93 0 - 8.5-10.2 HB2 PRO 58 - QG1 VAL 388 far 0 70 0 - 9.6-11.8 HG2 GLU 67 - QG1 VAL 388 far 0 99 0 - 9.9-11.9 HG2 GLN 101 - QG1 VAL 88 far 0 99 0 - 10.0-10.5 Violated in 5 structures by 0.27 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 3.7-5.2 2946/1.8=94, ~1645=69...(5) Violated in 2 structures by 0.01 A. Peak 2781 from c13no.peaks (2.76, 1.53, 32.61 ppm; 5.33 A): 1 out of 1 assignment used, quality = 0.97: HD3 ARG 78 + HB3 ARG 78 OK 97 97 100 100 2.9-3.6 3.9=100 Violated in 0 structures by 0.00 A. Peak 2782 from c13no.peaks (1.71, 1.53, 32.61 ppm; 3.98 A): 1 out of 2 assignments used, quality = 1.00: HB2 ARG 78 + HB3 ARG 78 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2783 from c13no.peaks (2.35, 1.53, 32.61 ppm; 5.50 A): 0 out of 1 assignment used, quality = 0.00: HB2 LEU 87 - HB3 ARG 78 far 0 71 0 - 10.0-10.9 Violated in 20 structures by 5.05 A. Peak 2784 from c13no.peaks (3.06, 1.53, 32.61 ppm; 5.43 A): 1 out of 2 assignments used, quality = 1.00: HD2 ARG 78 + HB3 ARG 78 OK 100 100 100 100 2.3-2.5 3.9=100 HE2 LYS 80 - HB3 ARG 78 far 6 78 8 - 5.0-8.5 Violated in 0 structures by 0.00 A. Peak 2785 from c13no.peaks (4.64, 1.53, 32.61 ppm; 5.24 A): 1 out of 1 assignment used, quality = 0.99: HA ARG 78 + HB3 ARG 78 OK 99 99 100 100 2.9-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2786 from c13no.peaks (0.89, 1.48, 30.22 ppm; 4.26 A): 2 out of 4 assignments used, quality = 1.00: QG1 VAL 77 + HG3 ARG 78 OK 98 99 100 99 2.6-4.2 ~2817=55, 2.1/2792=49...(8) QG2 VAL 77 + HG3 ARG 78 OK 97 97 100 100 1.9-3.2 2817/1.8=83, 1729/2.9=76...(10) QD2 LEU 86 - HG3 ARG 78 far 0 99 0 - 7.1-9.3 Violated in 0 structures by 0.00 A. Peak 2787 from c13no.peaks (4.64, 1.48, 30.22 ppm; 4.55 A): 1 out of 1 assignment used, quality = 0.99: HA ARG 78 + HG3 ARG 78 OK 99 99 100 100 2.7-3.7 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 2.6-3.2 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 2 assignments used, quality = 0.00: HA HIS 51 - HB3 GLU 53 far 0 58 0 - 6.4-8.2 HA PRO 97 - HB3 GLU 53 far 0 56 0 - 6.6-8.9 Violated in 20 structures by 2.37 A. Peak 2791 from c13no.peaks (1.78, 1.48, 30.22 ppm; 3.37 A): 2 out of 7 assignments used, quality = 0.96: 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 55 97 63 90 2.3-4.6 1645/2.9=58, 1642/3.0=35...(10) HG LEU 86 - HG3 ARG 78 far 0 81 0 - 7.9-10.9 HB3 ARG 74 - HG3 ARG 78 far 0 95 0 - 8.1-9.8 QB LEU 84 - HG3 ARG 78 far 0 60 0 - 8.2-10.6 HG LEU 87 - HG3 ARG 78 far 0 73 0 - 9.1-11.8 HB2 LEU 86 - HG3 ARG 78 far 0 83 0 - 9.7-11.6 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 = 0.95: HB VAL 77 + HG3 ARG 78 OK 95 100 95 100 2.5-5.4 ~2817=78, 2775/1.8=76...(10) Violated in 2 structures by 0.01 A. Peak 2793 from c13no.peaks (2.76, 1.48, 30.22 ppm; 4.59 A): 1 out of 1 assignment used, quality = 0.97: HD3 ARG 78 + HG3 ARG 78 OK 97 97 100 100 2.2-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2794 from c13no.peaks (3.07, 2.77, 43.48 ppm; 3.41 A): 1 out of 2 assignments used, quality = 1.00: HD2 ARG 78 + HD3 ARG 78 OK 100 100 100 100 1.8-1.8 1.8=100 HE2 LYS 80 - HD3 ARG 78 far 0 95 0 - 8.1-11.6 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 1 assignment used, quality = 0.99: HD3 ARG 78 + HD2 ARG 78 OK 99 99 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2797 from c13no.peaks (1.78, 2.77, 43.48 ppm; 3.82 A): 1 out of 7 assignments used, quality = 0.90: HG2 ARG 78 + HD3 ARG 78 OK 90 90 100 100 2.2-2.9 3.0=100 QE MET 83 - HD3 ARG 78 far 12 97 13 - 3.7-4.6 HG LEU 86 - HD3 ARG 78 far 0 81 0 - 7.2-8.5 HG LEU 87 - HD3 ARG 78 far 0 73 0 - 7.9-10.5 HB2 LEU 86 - HD3 ARG 78 far 0 83 0 - 8.3-9.6 QB LEU 84 - HD3 ARG 78 far 0 60 0 - 8.9-9.9 HB3 ARG 74 - HD3 ARG 78 far 0 95 0 - 9.0-10.6 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 2.5-3.7 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 2 assignments used, quality = 1.00: HG3 ARG 78 + HD3 ARG 78 OK 100 100 100 100 2.2-2.9 3.0=100 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 2 assignments used, quality = 1.00: HB3 ARG 78 + HD3 ARG 78 OK 100 100 100 100 2.9-3.6 3.9=100 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 - 5.1-6.0 Violated in 20 structures by 1.07 A. Peak 2802 from c13no.peaks (0.89, 2.77, 43.48 ppm; 4.80 A): 1 out of 4 assignments used, quality = 0.97: QG2 VAL 77 + HD3 ARG 78 OK 97 97 100 100 2.6-3.6 2808/1.8=87, 2817/3.0=80...(9) QG1 VAL 77 - HD3 ARG 78 poor 20 99 20 - 3.2-5.6 QD2 LEU 86 - HD3 ARG 78 far 0 99 0 - 5.2-8.2 Violated in 0 structures by 0.00 A. Peak 2803 from c13no.peaks (2.14, 3.06, 43.48 ppm; 4.99 A): 2 out of 14 assignments used, quality = 0.95: HG3 MET 83 + HD2 ARG 78 OK 91 99 95 96 3.6-5.1 3.3/1642=67, 2953/3.9=56...(5) QB GLU 67 + HD3 ARG 66 OK 48 48 100 99 4.1-4.9 2235/2.5=82, ~2456=44...(7) QB GLU 67 - HD2 ARG 66 far 3 46 8 - 5.0-5.8 QB GLU 85 - HD3 ARG 366 far 0 50 0 - 5.6-7.6 QB GLU 85 - HD2 ARG 366 far 0 48 0 - 5.8-7.6 QB GLU 85 - HD2 ARG 66 far 0 48 0 - 5.8-8.0 HB3 GLN 64 - HD3 ARG 66 far 0 70 0 - 6.0-8.7 HB3 GLN 64 - HD2 ARG 66 far 0 68 0 - 6.8-9.4 QB GLU 85 - HD3 ARG 66 far 0 50 0 - 7.3-9.4 QB GLU 114 - HD3 ARG 366 far 0 34 0 - 7.5-9.7 QB GLU 85 - HD2 ARG 78 far 0 81 0 - 8.0-9.3 HB2 LEU 68 - HD3 ARG 66 far 0 53 0 - 8.0-10.7 HB2 LEU 68 - HD2 ARG 66 far 0 51 0 - 8.1-10.7 QB GLU 114 - HD2 ARG 366 far 0 32 0 - 8.9-11.1 Violated in 0 structures by 0.00 A. Peak 2804 from c13no.peaks (1.78, 3.06, 43.48 ppm; 3.58 A): 1 out of 14 assignments used, quality = 0.90: HG2 ARG 78 + HD2 ARG 78 OK 90 90 100 100 2.7-3.0 3.0=100 QE MET 83 - HD2 ARG 78 far 2 97 3 - 3.4-4.5 QB LEU 84 - HD2 ARG 66 far 0 34 0 - 3.9-5.1 QB LEU 84 - HD3 ARG 66 far 0 35 0 - 5.0-6.5 HG LEU 86 - HD2 ARG 78 far 0 81 0 - 6.5-8.2 HB2 LEU 86 - HD2 ARG 78 far 0 83 0 - 7.6-9.3 HG LEU 87 - HD2 ARG 78 far 0 73 0 - 7.8-10.7 QB LEU 84 - HD2 ARG 366 far 0 34 0 - 8.1-10.2 QB LEU 84 - HD2 ARG 78 far 0 60 0 - 8.5-9.2 QB LEU 84 - HD3 ARG 366 far 0 35 0 - 8.6-10.8 QE MET 83 - HD2 ARG 66 far 0 62 0 - 9.2-10.7 HG LEU 87 - HD2 ARG 66 far 0 43 0 - 9.5-11.0 QE MET 83 - HD3 ARG 66 far 0 65 0 - 9.8-11.7 HB3 ARG 74 - HD2 ARG 78 far 0 95 0 - 9.9-11.4 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 6 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 0 51 0 - 6.0-8.6 HB3 LYS 80 - HD3 ARG 66 far 0 53 0 - 7.0-10.2 HB3 LYS 80 - HD2 ARG 366 far 0 51 0 - 9.2-14.4 HB3 LYS 80 - HD2 ARG 78 far 0 85 0 - 9.9-10.3 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 12 assignments used, quality = 1.00: HB3 ARG 78 + HD2 ARG 78 OK 100 100 100 100 2.3-2.5 3.9=83, 1.8/2807=71...(12) QB ALA 63 - HD3 ARG 66 far 0 57 0 - 4.0-6.0 QB ALA 63 - HD2 ARG 66 far 0 54 0 - 4.7-6.0 QB ALA 63 - HD2 ARG 366 far 0 54 0 - 7.0-10.4 HB3 LEU 68 - HD3 ARG 66 far 0 57 0 - 7.7-10.1 HG3 ARG 70 - HD3 ARG 66 far 0 70 0 - 7.8-10.2 HG3 ARG 70 - HD2 ARG 66 far 0 67 0 - 7.8-9.7 QB ALA 63 - HD3 ARG 366 far 0 57 0 - 8.1-11.1 QB ALA 117 - HD3 ARG 366 far 0 66 0 - 8.3-10.6 HB3 LEU 68 - HD2 ARG 66 far 0 54 0 - 8.3-10.4 QB ALA 117 - HD2 ARG 366 far 0 63 0 - 9.3-11.8 Violated in 0 structures by 0.00 A. Peak 2807 from c13no.peaks (1.71, 3.06, 43.48 ppm; 3.74 A): 1 out of 7 assignments used, quality = 1.00: HB2 ARG 78 + HD2 ARG 78 OK 100 100 100 100 2.2-2.6 3.9=89, 1.8/2806=76...(8) HG LEU 89 - HD3 ARG 366 far 0 41 0 - 7.6-12.0 QB GLN 91 - HD2 ARG 66 far 0 48 0 - 8.9-10.8 HG LEU 89 - HD2 ARG 366 far 0 39 0 - 9.0-12.6 QB GLN 91 - HD3 ARG 66 far 0 50 0 - 9.3-10.7 HB3 LEU 87 - HD2 ARG 66 far 0 56 0 - 9.3-10.4 Violated in 0 structures by 0.00 A. Peak 2808 from c13no.peaks (0.89, 3.06, 43.48 ppm; 4.47 A): 1 out of 11 assignments used, quality = 0.97: QG2 VAL 77 + HD2 ARG 78 OK 97 97 100 100 3.5-4.4 2817/3.0=72, 2802/1.8=70...(10) QG1 VAL 77 - HD2 ARG 78 far 7 99 8 - 4.1-6.4 QG1 VAL 88 - HD2 ARG 66 far 5 62 8 - 4.5-5.7 QD2 LEU 86 - HD2 ARG 78 far 0 99 0 - 4.8-7.5 QG1 VAL 88 - HD3 ARG 66 far 0 65 0 - 5.3-6.4 QG1 VAL 88 - HD2 ARG 366 far 0 62 0 - 5.4-7.8 QG1 VAL 88 - HD3 ARG 366 far 0 65 0 - 5.4-8.1 QD2 LEU 86 - HD3 ARG 366 far 0 69 0 - 7.5-10.0 QD2 LEU 86 - HD2 ARG 366 far 0 66 0 - 8.2-10.1 QD2 LEU 86 - HD2 ARG 66 far 0 66 0 - 9.0-10.4 Violated in 0 structures by 0.00 A. Peak 2809 from c13no.peaks (0.68, 3.06, 43.48 ppm; 5.35 A increased from 4.50 A): 1 out of 5 assignments used, quality = 0.34: QD1 LEU 86 + HD2 ARG 78 OK 34 98 98 36 4.5-5.4 3056/2803=35 QD1 LEU 86 - HD2 ARG 66 far 0 64 0 - 9.2-11.5 QD1 LEU 86 - HD3 ARG 366 far 0 67 0 - 9.5-12.5 QD1 LEU 86 - HD2 ARG 366 far 0 64 0 - 9.8-12.4 Violated in 3 structures by 0.02 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): 0 out of 1 assignment used, quality = 0.00: HA MET 83 - HD3 ARG 78 far 4 89 5 - 5.4-6.3 Violated in 20 structures by 0.60 A. Peak 2813 from c13no.peaks (4.74, 3.06, 43.48 ppm; 3.67 A): 0 out of 0 assignments used, quality = 0.00: Peak 2814 from c13no.peaks (1.48, 1.77, 30.22 ppm; 3.27 A): 1 out of 2 assignments used, quality = 1.00: HG3 ARG 78 + HG2 ARG 78 OK 100 100 100 100 1.8-1.8 1.8=100 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 3 assignments used, quality = 1.00: HB3 ARG 78 + HG2 ARG 78 OK 100 100 100 100 2.5-3.0 2.9=100 HB2 LEU 96 - HB3 GLU 53 far 0 71 0 - 9.7-11.6 Violated in 0 structures by 0.00 A. Peak 2816 from c13no.peaks (1.71, 1.77, 30.22 ppm; 2.83 A): 1 out of 3 assignments used, quality = 0.86: HB2 ARG 78 + HG2 ARG 78 OK 86 100 88 98 2.4-3.0 2.9=91, 3.0/272=34...(8) QG ARG 124 - HB3 GLU 353 far 0 46 0 - 6.6-13.4 Violated in 2 structures by 0.02 A. Peak 2817 from c13no.peaks (0.89, 1.77, 30.22 ppm; 3.99 A): 1 out of 10 assignments used, quality = 0.97: QG2 VAL 77 + HG2 ARG 78 OK 97 97 100 99 1.8-3.7 1729/2.9=69, 2808/3.0=51...(9) QG1 VAL 77 - HG2 ARG 78 poor 20 99 20 - 1.9-5.1 QD2 LEU 86 - HG2 ARG 78 far 0 99 0 - 6.7-9.6 QD1 ILE 100 - HB3 GLU 353 far 0 65 0 - 6.7-8.5 QG2 ILE 100 - HB3 GLU 353 far 0 77 0 - 7.2-9.3 QD1 ILE 100 - HB3 GLU 53 far 0 65 0 - 7.5-9.3 HB3 LEU 96 - HB3 GLU 53 far 0 50 0 - 8.9-10.5 QD2 LEU 122 - HB3 GLU 353 far 0 42 0 - 9.3-15.0 HB3 LEU 96 - HB3 GLU 353 far 0 50 0 - 9.7-11.3 Violated in 0 structures by 0.00 A. Peak 2818 from c13no.peaks (2.76, 1.77, 30.22 ppm; 4.62 A): 1 out of 2 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 53 far 0 54 0 - 5.9-6.6 Violated in 0 structures by 0.00 A. Peak 2819 from c13no.peaks (3.07, 1.77, 30.22 ppm; 4.23 A): 1 out of 2 assignments used, quality = 1.00: HD2 ARG 78 + HG2 ARG 78 OK 100 100 100 100 2.7-3.0 3.0=100 HE2 LYS 80 - HG2 ARG 78 far 0 95 0 - 7.2-10.7 Violated in 0 structures by 0.00 A. Peak 2820 from c13no.peaks (1.53, 1.70, 32.61 ppm; 3.98 A): 1 out of 2 assignments used, quality = 1.00: HB3 ARG 78 + HB2 ARG 78 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2821 from c13no.peaks (1.48, 1.70, 32.61 ppm; 4.01 A): 1 out of 3 assignments used, quality = 1.00: HG3 ARG 78 + HB2 ARG 78 OK 100 100 100 100 2.4-3.0 2.9=100 HB3 LYS 80 - HB2 ARG 78 far 0 85 0 - 8.6-9.0 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 2.2-3.2 1645=100, 3.3/2946=45...(11) HG2 ARG 78 + HB3 ARG 78 OK 99 99 100 100 2.5-3.0 2.9=100 QB LEU 84 - HB3 ARG 78 far 0 83 0 - 6.9-8.0 HB2 LEU 86 - HB3 ARG 78 far 0 97 0 - 8.4-9.8 HB3 ARG 74 - HB3 ARG 78 far 0 78 0 - 8.6-9.6 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 2 assignments used, quality = 0.97: HG2 MET 83 + HB3 ARG 78 OK 97 97 100 100 2.8-3.9 3.3/1645=96, 2780/1.8=84...(6) HB2 CYS 69 - HB3 ARG 78 far 0 100 0 - 9.8-11.4 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 2.8-3.3 4.1=100 H LEU 84 - HB3 ARG 78 far 0 87 0 - 5.7-6.3 Violated in 0 structures by 0.00 A. Peak 2825 from c13no.peaks (8.55, 1.53, 32.61 ppm; 5.09 A): 1 out of 1 assignment used, quality = 0.96: H SER 79 + HB3 ARG 78 OK 96 96 100 100 2.1-2.8 4.7=100 Violated in 0 structures by 0.00 A. Peak 2826 from c13no.peaks (8.03, 1.70, 32.61 ppm; 4.66 A): 1 out of 2 assignments used, quality = 1.00: H ARG 78 + HB2 ARG 78 OK 100 100 100 100 3.9-4.0 4.1=100 H LEU 84 - HB2 ARG 78 far 0 87 0 - 6.9-8.0 Violated in 0 structures by 0.00 A. Peak 2827 from c13no.peaks (8.55, 1.70, 32.61 ppm; 5.40 A): 1 out of 1 assignment used, quality = 0.96: H SER 79 + HB2 ARG 78 OK 96 96 100 100 1.9-2.4 4.7=100 Violated in 0 structures by 0.00 A. Peak 2828 from c13no.peaks (7.81, 1.70, 32.61 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 2829 from c13no.peaks (8.03, 1.77, 30.22 ppm; 4.43 A): 1 out of 3 assignments used, quality = 1.00: H ARG 78 + HG2 ARG 78 OK 100 100 100 100 2.8-4.0 1026/2.9=80, 3.0/272=78...(12) H LEU 84 - HG2 ARG 78 far 0 87 0 - 7.7-9.3 H ARG 124 - HB3 GLU 353 far 0 42 0 - 7.8-12.9 Violated in 0 structures by 0.00 A. Peak 2830 from c13no.peaks (8.55, 1.77, 30.22 ppm; 4.48 A): 1 out of 1 assignment used, quality = 0.84: H SER 79 + HG2 ARG 78 OK 84 96 88 100 4.2-4.7 1035/2.9=76, 4.9=74...(8) Violated in 4 structures by 0.02 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 2.6-4.0 4.9=83, 1026/2.9=81...(14) H LEU 84 - HG3 ARG 78 far 0 98 0 - 7.0-9.0 Violated in 0 structures by 0.00 A. Peak 2832 from c13no.peaks (7.79, 1.48, 30.22 ppm; 5.50 A): 1 out of 1 assignment used, quality = 0.84: H VAL 77 + HG3 ARG 78 OK 84 93 93 98 4.0-5.6 295/2831=77...(5) Violated in 2 structures by 0.01 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 4.2-4.7 4.9=100 Violated in 0 structures by 0.00 A. Peak 2834 from c13no.peaks (8.43, 1.48, 30.22 ppm; 5.22 A): 0 out of 0 assignments used, quality = 0.00: Peak 2835 from c13no.peaks (8.04, 3.06, 43.48 ppm; 5.47 A): 1 out of 4 assignments used, quality = 0.96: H ARG 78 + HD2 ARG 78 OK 96 96 100 100 4.6-5.1 1020=95, 1021/1.8=86...(12) H LEU 84 - HD2 ARG 78 far 0 98 0 - 7.0-7.5 H LEU 84 - HD2 ARG 66 far 0 64 0 - 7.1-8.5 H LEU 84 - HD3 ARG 66 far 0 67 0 - 8.4-10.0 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 14 assignments used, quality = 0.00: H GLU 114 - HD3 ARG 366 far 0 39 0 - 5.8-8.4 H GLU 85 - HD2 ARG 66 far 0 56 0 - 5.9-7.7 H GLN 82 - HD2 ARG 78 far 0 99 0 - 7.0-7.6 H GLU 85 - HD3 ARG 66 far 0 58 0 - 7.3-9.2 H GLU 114 - HD2 ARG 366 far 0 37 0 - 7.4-9.7 H GLN 82 - HD2 ARG 66 far 0 66 0 - 8.1-10.1 H GLU 85 - HD2 ARG 366 far 0 56 0 - 8.1-10.2 H GLU 85 - HD3 ARG 366 far 0 58 0 - 8.1-10.7 H GLU 85 - HD2 ARG 78 far 0 90 0 - 8.4-9.4 HE21 GLN 71 - HD3 ARG 66 far 0 68 0 - 8.4-10.3 H GLN 82 - HD2 ARG 366 far 0 66 0 - 8.7-12.2 H GLN 82 - HD3 ARG 66 far 0 68 0 - 9.4-11.8 H GLN 82 - HD3 ARG 366 far 0 68 0 - 9.4-12.6 HE21 GLN 71 - HD2 ARG 66 far 0 66 0 - 9.6-10.6 Violated in 2 structures by 0.01 A. Peak 2837 from c13no.peaks (8.04, 2.77, 43.48 ppm; 5.50 A): 1 out of 2 assignments used, quality = 0.96: H ARG 78 + HD3 ARG 78 OK 96 96 100 100 4.6-4.9 1021=95, 1020/1.8=85...(10) H LEU 84 - HD3 ARG 78 far 0 98 0 - 7.6-8.4 Violated in 0 structures by 0.00 A. Peak 2838 from c13no.peaks (8.55, 2.77, 43.48 ppm; 5.50 A): 1 out of 1 assignment used, quality = 0.96: H SER 79 + HD3 ARG 78 OK 96 96 100 100 4.4-5.5 1029/1.8=92, 1030=91...(7) Violated in 3 structures by 0.01 A. Peak 2839 from c13no.peaks (8.55, 3.06, 43.48 ppm; 5.50 A): 1 out of 1 assignment used, quality = 0.96: H SER 79 + HD2 ARG 78 OK 96 96 100 100 4.0-4.2 1029=95, 2830/3.0=86...(10) 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 3 assignments used, quality = 1.00: HB2 SER 79 + HB3 SER 79 OK 100 100 100 100 1.8-1.8 1.8=100 HA SER 79 + HB3 SER 79 OK 100 100 100 100 2.2-2.8 3.0=100 HA VAL 77 - HB3 SER 79 far 0 73 0 - 9.7-10.0 Violated in 0 structures by 0.00 A. Peak 2842 from c13no.peaks (4.00, 4.45, 65.81 ppm; 4.06 A): 1 out of 1 assignment used, quality = 0.99: HB3 SER 79 + HB2 SER 79 OK 99 99 100 100 1.8-1.8 1.8=100 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 2 assignments used, quality = 0.99: HB3 SER 79 + HA SER 79 OK 99 99 100 100 2.2-2.8 3.0=100 HD2 PRO 75 - HA SER 79 far 0 100 0 - 8.2-8.8 Violated in 0 structures by 0.00 A. Peak 2845 from c13no.peaks (9.11, 4.00, 65.81 ppm; 5.21 A): 1 out of 1 assignment used, quality = 0.96: H LYS 80 + HB3 SER 79 OK 96 96 100 100 2.9-3.2 4.1=100 Violated in 0 structures by 0.00 A. Peak 2846 from c13no.peaks (8.71, 4.00, 65.81 ppm; 5.42 A): 1 out of 2 assignments used, quality = 0.98: H GLU 81 + HB3 SER 79 OK 98 99 100 99 3.3-3.8 346=88, 334/4.1=76...(4) H GLU 81 - HB3 SER 379 far 0 99 0 - 9.0-12.8 Violated in 0 structures by 0.00 A. Peak 2847 from c13no.peaks (8.55, 4.00, 65.81 ppm; 4.49 A): 1 out of 1 assignment used, quality = 0.99: H SER 79 + HB3 SER 79 OK 99 99 100 100 3.2-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 2848 from c13no.peaks (1.17, 1.50, 33.50 ppm; 4.05 A): 1 out of 1 assignment used, quality = 1.00: HG3 LYS 80 + HB3 LYS 80 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2849 from c13no.peaks (0.74, 1.50, 33.50 ppm; 5.44 A increased from 4.84 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 84 + HB3 LYS 80 OK 100 100 100 100 4.4-5.2 2860/1.8=95, 2861/3.0=86...(6) QD1 LEU 87 - HB3 LYS 80 far 0 100 0 - 7.1-7.9 Violated in 0 structures by 0.00 A. Peak 2850 from c13no.peaks (1.88, 1.50, 33.50 ppm; 3.55 A): 1 out of 3 assignments used, quality = 1.00: HB2 LYS 80 + HB3 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 QB ARG 66 - HB3 LYS 80 far 0 90 0 - 5.8-8.2 QB ARG 66 - HB3 LYS 380 far 0 90 0 - 9.4-13.9 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 6 assignments used, quality = 0.76: QD LYS 80 + HB3 LYS 80 OK 76 76 100 100 2.0-2.9 3.3=100 QB LEU 84 - HB3 LYS 80 far 12 98 13 - 3.4-5.0 QE MET 83 - HB3 LYS 80 far 0 98 0 - 6.1-6.6 HG2 ARG 70 - HB3 LYS 80 far 0 83 0 - 7.2-8.7 QB LEU 84 - HB3 LYS 380 far 0 98 0 - 9.3-13.3 QD LYS 80 - HB3 LYS 380 far 0 76 0 - 9.5-13.8 Violated in 0 structures by 0.00 A. Peak 2852 from c13no.peaks (1.17, 1.74, 30.87 ppm; 3.63 A): 1 out of 2 assignments used, quality = 1.00: HG3 LYS 80 + QD LYS 80 OK 100 100 100 100 2.1-2.4 2.5=100 Violated in 0 structures by 0.00 A. Peak 2853 from c13no.peaks (0.74, 1.74, 30.87 ppm; 5.50 A increased from 4.56 A): 1 out of 3 assignments used, quality = 0.99: QD1 LEU 84 + QD LYS 80 OK 99 100 100 99 3.8-5.5 2860/289=81, 2861/741=71...(4) QD1 LEU 87 - QD LYS 80 far 0 100 0 - 6.7-8.4 Violated in 1 structures by 0.00 A. Peak 2854 from c13no.peaks (1.74, 1.17, 27.95 ppm; 3.69 A): 1 out of 5 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 far 0 96 0 - 3.9-6.2 HG2 ARG 70 - HG3 LYS 80 far 0 100 0 - 5.0-7.1 HG2 ARG 78 - HG3 LYS 80 far 0 71 0 - 8.0-10.4 Violated in 0 structures by 0.00 A. Peak 2855 from c13no.peaks (2.99, 1.62, 27.95 ppm; 4.89 A): 1 out of 1 assignment used, quality = 1.00: HE3 LYS 80 + HG2 LYS 80 OK 100 100 100 100 2.0-3.7 3.9=100 Violated in 0 structures by 0.00 A. Peak 2856 from c13no.peaks (3.08, 1.62, 27.95 ppm; 4.75 A): 1 out of 3 assignments used, quality = 1.00: HE2 LYS 80 + HG2 LYS 80 OK 100 100 100 100 2.0-3.8 3.9=100 HD2 ARG 66 - HG2 LYS 80 far 0 97 0 - 7.7-10.8 HD2 ARG 78 - HG2 LYS 80 far 0 92 0 - 8.7-11.0 Violated in 0 structures by 0.00 A. Peak 2857 from c13no.peaks (3.08, 1.50, 33.50 ppm; 5.21 A): 1 out of 5 assignments used, quality = 1.00: HE2 LYS 80 + HB3 LYS 80 OK 100 100 100 100 2.0-3.1 4.8=100 HD2 ARG 66 - HB3 LYS 80 far 0 97 0 - 6.0-8.6 HD2 ARG 66 - HB3 LYS 380 far 0 97 0 - 9.2-14.4 HE2 LYS 80 - HB3 LYS 380 far 0 100 0 - 9.5-13.7 HD2 ARG 78 - HB3 LYS 80 far 0 92 0 - 9.9-10.3 Violated in 0 structures by 0.00 A. Peak 2858 from c13no.peaks (2.99, 1.50, 33.50 ppm; 5.15 A): 1 out of 1 assignment used, quality = 1.00: HE3 LYS 80 + HB3 LYS 80 OK 100 100 100 100 2.0-3.8 4.8=100 Violated in 0 structures by 0.00 A. Peak 2859 from c13no.peaks (1.17, 1.87, 33.50 ppm; 4.14 A): 1 out of 2 assignments used, quality = 1.00: HG3 LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.2-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2860 from c13no.peaks (0.74, 1.87, 33.50 ppm; 4.66 A): 1 out of 3 assignments used, quality = 0.99: QD1 LEU 84 + HB2 LYS 80 OK 99 100 100 99 2.9-4.0 2861/3.0=70...(7) QD1 LEU 87 - HB2 LYS 80 far 0 100 0 - 5.9-7.3 Violated in 0 structures by 0.00 A. Peak 2861 from c13no.peaks (0.74, 3.79, 61.68 ppm; 4.37 A): 1 out of 3 assignments used, quality = 0.98: QD1 LEU 84 + HA LYS 80 OK 98 100 100 98 2.5-3.5 2860/3.0=58...(10) QD1 LEU 87 - HA LYS 80 far 0 100 0 - 5.1-6.2 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 4 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 0 96 0 - 5.9-7.6 HG2 ARG 70 - HE3 LYS 80 far 0 100 0 - 7.1-9.4 HG2 ARG 78 - HE3 LYS 80 far 0 71 0 - 7.3-10.6 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 1 assignment used, quality = 1.00: HG2 LYS 80 + HE3 LYS 80 OK 100 100 100 100 2.0-3.7 3.9=94, 2870/1.8=76...(9) Violated in 0 structures by 0.00 A. Peak 2864 from c13no.peaks (1.88, 2.98, 42.52 ppm; 4.53 A increased from 4.27 A): 1 out of 2 assignments used, quality = 1.00: HB2 LYS 80 + HE3 LYS 80 OK 100 100 100 100 3.4-4.5 289/2.5=93, 2868/1.8=85...(14) QB ARG 66 - HE3 LYS 80 far 0 90 0 - 8.3-11.0 Violated in 3 structures by 0.00 A. Peak 2865 from c13no.peaks (1.16, 2.98, 42.52 ppm; 4.11 A): 1 out of 1 assignment used, quality = 0.99: HG3 LYS 80 + HE3 LYS 80 OK 99 99 100 100 2.3-3.6 3.9=100 Violated in 0 structures by 0.00 A. Peak 2866 from c13no.peaks (3.08, 2.98, 42.52 ppm; 2.80 A): 1 out of 3 assignments used, quality = 1.00: HE2 LYS 80 + HE3 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 HD2 ARG 78 - HE3 LYS 80 far 0 92 0 - 7.6-10.7 HD2 ARG 66 - HE3 LYS 80 far 0 97 0 - 9.5-11.8 Violated in 0 structures by 0.00 A. Peak 2867 from c13no.peaks (2.99, 3.08, 42.52 ppm; 2.86 A): 1 out of 1 assignment used, quality = 1.00: HE3 LYS 80 + HE2 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2868 from c13no.peaks (1.88, 3.08, 42.52 ppm; 4.22 A): 1 out of 2 assignments used, quality = 0.95: HB2 LYS 80 + HE2 LYS 80 OK 95 100 95 100 3.6-4.3 289/2.5=87, 1.8/2871=77...(15) QB ARG 66 - HE2 LYS 80 far 0 90 0 - 7.6-10.6 Violated in 2 structures by 0.02 A. Peak 2869 from c13no.peaks (1.75, 3.08, 42.52 ppm; 3.43 A): 1 out of 7 assignments used, quality = 0.98: QD LYS 80 + HE2 LYS 80 OK 98 98 100 100 2.1-2.4 2.5=100 QE MET 83 - HE2 LYS 80 far 0 76 0 - 4.5-7.3 QB LEU 84 - HE2 LYS 80 far 0 100 0 - 5.3-7.2 HG2 ARG 70 - HE2 LYS 80 far 0 99 0 - 7.1-9.9 HG2 ARG 78 - HE2 LYS 80 far 0 87 0 - 7.2-10.7 QD LYS 80 - HE2 LYS 380 far 0 98 0 - 9.2-14.5 QB LEU 84 - HE2 LYS 380 far 0 100 0 - 9.8-14.1 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 1 assignment used, quality = 1.00: HG2 LYS 80 + HE2 LYS 80 OK 100 100 100 100 2.0-3.8 3.9=91, 2863/1.8=73...(9) Violated in 1 structures by 0.00 A. Peak 2871 from c13no.peaks (1.52, 3.08, 42.52 ppm; 4.22 A): 1 out of 4 assignments used, quality = 0.75: HB3 LYS 80 + HE2 LYS 80 OK 75 81 93 100 2.0-3.1 1.8/2868=77, 2872/1.8=73...(15) HB3 ARG 78 - HE2 LYS 80 far 0 98 0 - 5.0-8.5 HG3 ARG 70 - HE2 LYS 80 far 0 98 0 - 6.7-9.0 HB3 LYS 80 - HE2 LYS 380 far 0 81 0 - 9.5-13.7 Violated in 0 structures by 0.00 A. Peak 2872 from c13no.peaks (1.53, 2.98, 42.52 ppm; 4.33 A): 1 out of 3 assignments used, quality = 0.61: HB3 LYS 80 + HE3 LYS 80 OK 61 63 98 100 2.0-3.8 2871/1.8=78, 4.8=73...(13) HB3 ARG 78 - HE3 LYS 80 far 0 100 0 - 5.2-8.4 HG3 ARG 70 - HE3 LYS 80 far 0 100 0 - 6.7-8.4 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 1 assignment used, quality = 0.93: QB PRO 75 + HE3 LYS 80 OK 93 100 100 93 2.0-4.5 2696/2864=65...(3) 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 4 assignments used, quality = 0.79: QB PRO 75 + HE2 LYS 80 OK 79 81 100 98 2.2-5.0 2879/2.5=91...(3) QB GLU 85 - HE2 LYS 380 far 0 95 0 - 7.9-12.9 QB GLU 85 - HE2 LYS 80 far 0 95 0 - 8.0-9.4 QB GLU 67 - HE2 LYS 80 far 0 96 0 - 9.6-11.6 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 1 assignment used, quality = 0.99: HG3 LYS 80 + HE2 LYS 80 OK 99 99 100 100 2.3-4.0 3.9=100 Violated in 0 structures by 0.00 A. Peak 2876 from c13no.peaks (4.44, 2.98, 42.52 ppm; 4.61 A): 2 out of 4 assignments used, quality = 0.93: HA SER 79 + HE3 LYS 80 OK 91 100 100 91 2.7-4.4 2877/1.8=80, 3.6/1037=55 HB2 SER 79 + HE3 LYS 80 OK 22 100 30 73 4.3-6.8 4.1/1037=50, ~2877=47 HA VAL 77 - HE3 LYS 80 far 0 92 0 - 7.3-10.4 HB2 SER 79 - HE3 LYS 380 far 0 100 0 - 9.7-14.9 Violated in 0 structures by 0.00 A. Peak 2877 from c13no.peaks (4.45, 3.08, 42.52 ppm; 4.47 A): 1 out of 4 assignments used, quality = 0.90: HA SER 79 + HE2 LYS 80 OK 90 100 100 90 2.4-4.3 2876/1.8=59, 3.6/1039=55...(5) HB2 SER 79 - HE2 LYS 80 far 15 100 15 - 4.1-6.2 HA VAL 77 - HE2 LYS 80 far 0 78 0 - 7.1-11.1 HB2 SER 79 - HE2 LYS 380 far 0 100 0 - 9.0-14.7 Violated in 1 structures by 0.00 A. Peak 2878 from c13no.peaks (1.53, 1.74, 30.87 ppm; 3.46 A): 1 out of 5 assignments used, quality = 0.63: HB3 LYS 80 + QD LYS 80 OK 63 63 100 100 2.0-2.9 3.3=100 HG3 ARG 70 - QD LYS 80 far 0 100 0 - 4.2-6.3 HB3 ARG 78 - QD LYS 80 far 0 100 0 - 5.7-8.3 HB3 LYS 80 - QD LYS 380 far 0 63 0 - 9.5-13.8 Violated in 0 structures by 0.00 A. Peak 2879 from c13no.peaks (2.11, 1.74, 30.87 ppm; 3.93 A): 1 out of 4 assignments used, quality = 0.68: QB PRO 75 + QD LYS 80 OK 68 81 100 84 1.8-3.9 2696/289=49, 2874/2.5=43...(4) QB GLU 85 - QD LYS 380 far 0 95 0 - 6.9-11.8 QB GLU 67 - QD LYS 80 far 0 96 0 - 7.4-9.2 QB GLU 85 - QD LYS 80 far 0 95 0 - 7.6-9.2 Violated in 2 structures by 0.00 A. Peak 2880 from c13no.peaks (3.08, 1.74, 30.87 ppm; 3.72 A): 1 out of 4 assignments used, quality = 1.00: HE2 LYS 80 + QD LYS 80 OK 100 100 100 100 2.1-2.4 2.5=100 HD2 ARG 66 - QD LYS 80 far 0 100 0 - 7.1-9.2 HD2 ARG 78 - QD LYS 80 far 0 78 0 - 7.9-10.4 HE2 LYS 80 - QD LYS 380 far 0 100 0 - 9.2-14.5 Violated in 0 structures by 0.00 A. Peak 2881 from c13no.peaks (2.99, 1.74, 30.87 ppm; 3.80 A): 1 out of 1 assignment used, quality = 1.00: HE3 LYS 80 + QD LYS 80 OK 100 100 100 100 2.2-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 2882 from c13no.peaks (2.31, 1.17, 27.95 ppm; 4.71 A): 0 out of 2 assignments used, quality = 0.00: HG3 GLU 76 - HG3 LYS 80 far 0 60 0 - 7.6-9.8 HB2 LEU 87 - HG3 LYS 80 far 0 93 0 - 9.1-11.1 Violated in 20 structures by 3.33 A. Peak 2883 from c13no.peaks (1.62, 1.17, 27.95 ppm; 3.20 A): 1 out of 2 assignments used, quality = 1.00: HG2 LYS 80 + HG3 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 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 3 assignments used, quality = 1.00: HB3 LYS 80 + HG3 LYS 80 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 ARG 78 - HG3 LYS 80 far 0 85 0 - 7.9-9.5 Violated in 0 structures by 0.00 A. Peak 2885 from c13no.peaks (1.17, 1.62, 27.95 ppm; 3.50 A): 1 out of 2 assignments used, quality = 1.00: HG3 LYS 80 + HG2 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2886 from c13no.peaks (1.50, 1.87, 33.50 ppm; 3.46 A): 1 out of 3 assignments used, quality = 1.00: HB3 LYS 80 + HB2 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 ARG 78 - HB2 LYS 80 far 0 85 0 - 8.8-10.7 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 1 assignment used, quality = 1.00: HG2 LYS 80 + HB3 LYS 80 OK 100 100 100 100 2.4-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2888 from c13no.peaks (8.71, 1.87, 33.50 ppm; 4.57 A): 1 out of 1 assignment used, quality = 0.99: H GLU 81 + HB2 LYS 80 OK 99 99 100 100 2.9-3.5 4.7=95, 1048/1.8=94...(6) Violated in 0 structures by 0.00 A. Peak 2889 from c13no.peaks (8.71, 1.50, 33.50 ppm; 4.80 A): 1 out of 2 assignments used, quality = 0.99: H GLU 81 + HB3 LYS 80 OK 99 99 100 100 2.1-2.3 4.7=100 H GLU 81 - HB3 LYS 380 far 0 99 0 - 8.6-12.2 Violated in 0 structures by 0.00 A. Peak 2890 from c13no.peaks (7.38, 1.17, 27.95 ppm; 4.21 A): 0 out of 1 assignment used, quality = 0.00: H GLU 67 - HG3 LYS 80 far 0 96 0 - 8.9-11.3 Violated in 20 structures by 6.08 A. Peak 2891 from c13no.peaks (8.50, 1.17, 27.95 ppm; 4.94 A): 0 out of 1 assignment used, quality = 0.00: H LEU 68 - HG3 LYS 80 far 0 89 0 - 9.9-12.2 Violated in 20 structures by 6.40 A. Peak 2893 from c13no.peaks (9.08, 3.08, 42.52 ppm; 5.40 A): 1 out of 1 assignment used, quality = 0.96: H LYS 80 + HE2 LYS 80 OK 96 96 100 100 1.9-2.6 1039=96, 1037/1.8=89...(14) Violated in 0 structures by 0.00 A. Peak 2894 from c13no.peaks (8.70, 3.08, 42.52 ppm; 5.50 A): 1 out of 2 assignments used, quality = 1.00: H GLU 81 + HE2 LYS 80 OK 100 100 100 100 2.8-4.2 2896/2.5=81, 1044=81...(9) H GLU 81 - HE2 LYS 380 far 0 100 0 - 7.9-12.4 Violated in 0 structures by 0.00 A. Peak 2895 from c13no.peaks (9.09, 2.98, 42.52 ppm; 5.50 A): 1 out of 1 assignment used, quality = 1.00: H LYS 80 + HE3 LYS 80 OK 100 100 100 100 2.0-2.8 1037=99, 1039/1.8=96...(14) Violated in 0 structures by 0.00 A. Peak 2896 from c13no.peaks (8.71, 1.74, 30.87 ppm; 4.90 A): 1 out of 2 assignments used, quality = 0.99: H GLU 81 + QD LYS 80 OK 99 99 100 100 3.4-4.4 1049/3.3=84, 1048/3.3=81...(6) H GLU 81 - QD LYS 380 far 0 99 0 - 7.9-12.4 Violated in 0 structures by 0.00 A. Peak 2897 from c13no.peaks (9.09, 1.74, 30.87 ppm; 5.35 A): 1 out of 2 assignments used, quality = 1.00: H LYS 80 + QD LYS 80 OK 100 100 100 100 2.3-3.7 5.1=100 H LYS 80 - QD LYS 380 far 0 100 0 - 9.9-13.9 Violated in 0 structures by 0.00 A. Peak 2898 from c13no.peaks (9.09, 1.50, 33.50 ppm; 5.50 A): 1 out of 1 assignment used, quality = 1.00: H LYS 80 + HB3 LYS 80 OK 100 100 100 100 2.2-2.7 4.0=100 Violated in 0 structures by 0.00 A. Peak 2899 from c13no.peaks (9.09, 1.87, 33.50 ppm; 5.50 A): 1 out of 1 assignment used, quality = 1.00: H LYS 80 + HB2 LYS 80 OK 100 100 100 100 3.5-3.6 4.0=100 Violated in 0 structures by 0.00 A. Peak 2900 from c13no.peaks (8.71, 3.79, 61.68 ppm; 4.83 A): 1 out of 1 assignment used, quality = 0.99: H GLU 81 + HA LYS 80 OK 99 99 100 100 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 2901 from c13no.peaks (9.09, 3.79, 61.68 ppm; 5.28 A): 1 out of 1 assignment used, quality = 1.00: H LYS 80 + HA LYS 80 OK 100 100 100 100 2.8-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 2903 from c13no.peaks (8.25, 3.79, 61.68 ppm; 4.89 A): 1 out of 1 assignment used, quality = 0.97: H MET 83 + HA LYS 80 OK 97 97 100 99 3.4-3.8 336/3.6=63, 347/2905=60...(7) Violated in 0 structures by 0.00 A. Peak 2904 from c13no.peaks (8.05, 3.79, 61.68 ppm; 5.18 A): 1 out of 2 assignments used, quality = 0.99: H LEU 84 + HA LYS 80 OK 99 99 100 100 2.3-3.5 3025/2861=77...(8) H ARG 78 - HA LYS 80 far 0 65 0 - 5.7-6.1 Violated in 0 structures by 0.00 A. Peak 2905 from c13no.peaks (7.86, 3.79, 61.68 ppm; 4.98 A): 1 out of 2 assignments used, quality = 0.99: H GLN 82 + HA LYS 80 OK 99 99 100 100 3.8-4.1 335/3.6=83, 1060/3.0=75...(5) H GLU 85 - HA LYS 80 far 14 90 15 - 4.5-6.0 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 5 assignments used, quality = 0.96: HA GLU 81 + HG2 GLU 81 OK 96 96 100 100 3.6-3.8 3.6=100 HA GLU 81 - HG2 GLU 85 far 4 58 8 - 3.5-5.5 HA GLU 81 - HG2 GLU 381 far 0 96 0 - 5.6-9.8 HA GLU 81 - HG2 GLU 385 far 0 58 0 - 6.6-10.1 HA2 GLY 110 - HG2 GLU 85 far 0 37 0 - 8.3-11.1 Violated in 0 structures by 0.00 A. Peak 2907 from c13no.peaks (3.85, 2.22, 37.34 ppm; 3.87 A increased from 3.44 A): 1 out of 2 assignments used, quality = 0.96: HA GLU 81 + HG3 GLU 81 OK 96 96 100 100 2.9-3.9 3.6=100 HA GLU 81 - HG3 GLU 381 far 0 96 0 - 5.8-9.3 Violated in 1 structures by 0.00 A. Peak 2911 from c13no.peaks (7.85, 2.42, 37.34 ppm; 3.58 A): 1 out of 9 assignments used, quality = 0.94: H GLN 82 + HG2 GLU 81 OK 94 100 98 96 2.3-3.6 1058/1.8=65, 335/1052=46...(5) H GLU 85 - HG2 GLU 85 far 7 49 15 - 3.0-4.3 H GLN 82 - HG2 GLU 85 far 0 65 0 - 5.7-7.4 H GLU 85 - HG2 GLU 81 far 0 85 0 - 5.7-6.8 H GLN 82 - HG2 GLU 381 far 0 100 0 - 6.9-11.2 H GLU 114 - HG2 GLU 85 far 0 41 0 - 7.7-10.5 H GLU 85 - HG2 GLU 381 far 0 85 0 - 8.3-12.8 H GLU 85 - HG2 GLU 385 far 0 49 0 - 8.9-11.4 H GLN 82 - HG2 GLU 385 far 0 65 0 - 9.6-13.4 Violated in 2 structures by 0.02 A. Peak 2912 from c13no.peaks (8.71, 2.42, 37.34 ppm; 4.15 A): 1 out of 4 assignments used, quality = 1.00: H GLU 81 + HG2 GLU 81 OK 100 100 100 100 1.9-2.7 1052=98, 1051/1.8=88...(4) H GLU 81 - HG2 GLU 381 far 0 100 0 - 5.8-9.7 H GLU 81 - HG2 GLU 85 far 0 65 0 - 6.1-8.1 H GLU 81 - HG2 GLU 385 far 0 65 0 - 7.6-12.0 Violated in 0 structures by 0.00 A. Peak 2913 from c13no.peaks (8.71, 2.22, 37.34 ppm; 4.31 A): 1 out of 2 assignments used, quality = 1.00: H GLU 81 + HG3 GLU 81 OK 100 100 100 100 1.9-3.5 1052/1.8=91, 1050/3.0=83...(5) H GLU 81 - HG3 GLU 381 far 0 100 0 - 5.6-9.3 Violated in 0 structures by 0.00 A. Peak 2914 from c13no.peaks (7.85, 2.22, 37.34 ppm; 4.19 A): 1 out of 4 assignments used, quality = 1.00: H GLN 82 + HG3 GLU 81 OK 100 100 100 100 2.5-3.8 1058=99, 2911/1.8=90...(4) H GLU 85 - HG3 GLU 81 far 0 85 0 - 5.3-6.7 H GLN 82 - HG3 GLU 381 far 0 100 0 - 7.0-11.7 H GLU 85 - HG3 GLU 381 far 0 85 0 - 8.3-12.5 Violated in 1 structures by 0.00 A. Peak 2915 from c13no.peaks (8.71, 3.83, 61.06 ppm; 3.68 A): 1 out of 2 assignments used, quality = 1.00: H GLU 81 + HA GLU 81 OK 100 100 100 100 2.8-2.8 2.9=100 H GLU 81 - HA GLU 381 far 0 100 0 - 7.0-10.8 Violated in 0 structures by 0.00 A. Peak 2916 from c13no.peaks (7.86, 3.83, 61.06 ppm; 4.13 A): 2 out of 4 assignments used, quality = 0.98: H GLN 82 + HA GLU 81 OK 95 95 100 100 3.4-3.4 3.6=100 H GLU 85 + HA GLU 81 OK 61 97 100 63 2.7-3.8 355/2917=46, 356/2918=32 H GLN 82 - HA GLU 381 far 0 95 0 - 8.6-11.8 H GLU 85 - HA GLU 381 far 0 97 0 - 8.7-11.8 Violated in 0 structures by 0.00 A. Peak 2917 from c13no.peaks (8.05, 3.83, 61.06 ppm; 4.70 A increased from 4.17 A): 1 out of 2 assignments used, quality = 0.80: H LEU 84 + HA GLU 81 OK 80 100 93 86 3.6-4.8 337/2.9=58, 353/2918=54 H ARG 78 - HA GLU 81 far 0 83 0 - 9.6-10.4 Violated in 2 structures by 0.01 A. Peak 2918 from c13no.peaks (8.26, 3.83, 61.06 ppm; 5.11 A): 1 out of 1 assignment used, quality = 0.89: H MET 83 + HA GLU 81 OK 89 90 100 99 4.5-5.0 338/3.6=82, 336/2.9=75...(4) Violated in 0 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 9 assignments used, quality = 0.98: H GLN 82 + HB3 GLU 81 OK 97 100 98 99 3.9-4.2 4.4=81, 2911/3.0=70...(4) H GLU 114 + HB3 GLU 113 OK 28 28 100 100 3.0-3.9 4.2=92, 2922/1.8=87...(5) H GLU 85 - HB3 GLU 81 far 0 85 0 - 4.6-5.6 HE21 GLN 71 - HB3 GLU 413 far 0 43 0 - 6.2-10.1 H GLN 82 - HB3 GLU 381 far 0 100 0 - 6.5-9.9 H GLU 85 - HB3 GLU 381 far 0 85 0 - 7.4-10.7 H LEU 118 - HB3 GLU 113 far 0 33 0 - 7.9-8.8 H ALA 43 - HB2 ARG 74 far 0 85 0 - 9.3-11.2 H ALA 42 - HB2 ARG 74 far 0 61 0 - 9.9-11.6 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 2 assignments used, quality = 1.00: H GLU 81 + HB3 GLU 81 OK 100 100 100 100 3.5-3.6 3.7=100 H GLU 81 - HB3 GLU 381 far 0 100 0 - 4.8-8.6 Violated in 0 structures by 0.00 A. Peak 2921 from c13no.peaks (8.71, 2.01, 29.28 ppm; 3.78 A): 1 out of 2 assignments used, quality = 1.00: H GLU 81 + HB2 GLU 81 OK 100 100 100 100 2.4-2.7 3.7=100 H GLU 81 - HB2 GLU 381 far 0 100 0 - 5.3-8.8 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 9 assignments used, quality = 0.38: H GLU 114 + HB2 GLU 113 OK 38 42 98 94 2.3-2.6 4.2=63, 3819/3.0=40...(5) H GLN 82 - HB2 GLU 81 far 2 100 3 - 3.2-4.3 H GLU 85 - HB2 GLU 81 far 0 85 0 - 5.1-6.2 H GLN 82 - HB2 GLU 381 far 0 100 0 - 6.6-9.7 HE21 GLN 71 - HB2 GLU 413 far 0 62 0 - 6.7-11.0 H LEU 118 - HB3 GLU 360 far 0 77 0 - 6.9-8.6 H GLU 85 - HB2 GLU 381 far 0 85 0 - 6.9-11.0 H LEU 118 - HB2 GLU 113 far 0 49 0 - 7.8-8.2 H GLU 114 - HB3 GLU 360 far 0 68 0 - 8.0-11.2 Violated in 0 structures by 0.00 A. Peak 2923 from c13no.peaks (6.35, 2.44, 34.75 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 2924 from c13no.peaks (5.04, 2.00, 29.65 ppm; 5.50 A): 0 out of 1 assignment used, quality = 0.00: HA SER 111 - QB GLN 82 far 0 90 0 - 9.4-11.1 Violated in 20 structures by 5.00 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 2 assignments used, quality = 0.84: H GLN 71 + HG3 GLN 71 OK 84 84 100 100 2.6-3.7 272=76, 2624/1.8=71...(7) H ARG 74 - HG3 GLN 71 far 0 75 0 - 5.9-7.1 Violated in 1 structures by 0.00 A. Peak 2930 from c13no.peaks (7.86, 3.95, 58.89 ppm; 3.73 A): 1 out of 6 assignments used, quality = 0.92: H GLN 82 + HA GLN 82 OK 92 92 100 100 2.8-2.9 2.9=100 H GLU 85 - HA GLN 82 far 0 99 0 - 4.1-4.7 HE21 GLN 71 - HA GLN 71 far 0 59 0 - 4.9-5.4 H ALA 43 - HA GLN 71 far 0 58 0 - 5.9-8.3 H ALA 42 - HA GLN 71 far 0 54 0 - 8.0-9.9 H GLU 85 - HA LEU 89 far 0 79 0 - 8.0-9.0 Violated in 0 structures by 0.00 A. Peak 2931 from c13no.peaks (7.87, 2.44, 34.75 ppm; 3.71 A): 1 out of 6 assignments used, quality = 0.98: HE21 GLN 71 + HG3 GLN 71 OK 98 98 100 100 2.8-3.4 3.5=100 H GLN 82 - QG GLN 82 poor 15 76 20 - 2.5-4.0 H ALA 43 - HG3 GLN 71 far 0 93 0 - 4.2-9.3 H GLU 85 - QG GLN 82 far 0 100 0 - 5.3-6.2 H ALA 42 - HG3 GLN 71 far 0 100 0 - 6.6-11.2 H GLN 82 - QG GLN 382 far 0 76 0 - 9.6-15.4 Violated in 0 structures by 0.00 A. Peak 2932 from c13no.peaks (7.48, 2.44, 34.75 ppm; 3.84 A): 0 out of 0 assignments used, quality = 0.00: Peak 2933 from c13no.peaks (8.55, 3.95, 58.89 ppm; 3.70 A): 0 out of 1 assignment used, quality = 0.00: H SER 79 - HA GLN 82 far 0 100 0 - 5.7-6.4 Violated in 20 structures by 2.64 A. Peak 2934 from c13no.peaks (8.55, 2.44, 34.75 ppm; 4.29 A): 1 out of 1 assignment used, quality = 0.78: H SER 79 + QG GLN 82 OK 78 100 100 78 3.5-4.2 1031=63, 320/4.5=40 Violated in 0 structures by 0.00 A. Peak 2935 from c13no.peaks (9.16, 3.95, 58.89 ppm; 5.08 A): 1 out of 1 assignment used, quality = 0.76: H PHE 92 + HA LEU 89 OK 76 82 100 93 3.1-3.6 4.1/1386=69, 406/3.6=61...(4) Violated in 0 structures by 0.00 A. Peak 2936 from c13no.peaks (9.54, 2.05, 29.39 ppm; 3.94 A): 0 out of 0 assignments used, quality = 0.00: Peak 2937 from c13no.peaks (-0.64, 1.77, 15.66 ppm; 3.74 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + QE MET 83 OK 100 100 100 100 1.6-1.9 1782=99, 2.1/8122=91...(18) Violated in 0 structures by 0.00 A. Peak 2938 from c13no.peaks (-0.65, 1.76, 41.15 ppm; 5.10 A increased from 4.08 A): 1 out of 1 assignment used, quality = 0.95: QD2 LEU 73 + QB LEU 84 OK 95 95 100 100 3.9-4.9 3067/2.3=94, 2.1/2939=86...(18) Violated in 0 structures by 0.00 A. Peak 2939 from c13no.peaks (0.27, 1.76, 41.15 ppm; 4.65 A increased from 4.38 A): 1 out of 4 assignments used, quality = 0.99: QD1 LEU 73 + QB LEU 84 OK 99 99 100 100 3.9-4.7 2997/2.3=99, 2993/321=81...(16) QD2 LEU 62 - QB LEU 84 far 0 96 0 - 5.7-7.2 QD2 LEU 62 - QB LEU 384 far 0 96 0 - 6.9-9.0 Violated in 0 structures by 0.00 A. Peak 2940 from c13no.peaks (0.27, 3.76, 59.70 ppm; 4.48 A): 1 out of 5 assignments used, quality = 0.99: QD1 LEU 73 + HA LEU 84 OK 99 99 100 100 2.6-3.8 3115/3123=83...(15) QD2 LEU 62 - HA LEU 84 far 0 96 0 - 7.6-9.0 QD2 LEU 62 - HA LEU 384 far 0 96 0 - 9.1-11.1 HB3 ARG 44 - HA LEU 84 far 0 81 0 - 9.8-13.4 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 2.3-3.7 2.1/2940=93...(12) Violated in 0 structures by 0.00 A. Peak 2943 from c13no.peaks (2.22, 2.60, 31.51 ppm; 3.37 A): 1 out of 2 assignments used, quality = 1.00: HB2 MET 83 + HG2 MET 83 OK 100 100 100 100 3.0-3.0 2.9=100 HG3 GLU 81 - HG2 MET 83 far 0 100 0 - 8.1-10.0 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 3 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 - 6.2-7.2 QG GLU 90 - HG2 MET 83 far 0 97 0 - 8.3-11.3 Violated in 0 structures by 0.00 A. Peak 2945 from c13no.peaks (1.66, 2.60, 31.51 ppm; 3.87 A): 1 out of 3 assignments used, quality = 1.00: HB3 MET 83 + HG2 MET 83 OK 100 100 100 100 2.3-2.6 2.9=100 HB3 LEU 87 - HG2 MET 83 far 0 63 0 - 8.0-9.4 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 2 assignments used, quality = 0.83: HB3 ARG 78 + HG2 MET 83 OK 83 85 100 97 2.8-3.9 1645/3.3=63, 2953/1.8=54...(6) 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 7 assignments used, quality = 1.00: QE MET 83 + HG2 MET 83 OK 100 100 100 100 2.9-3.4 3.3=100 HG2 ARG 78 - HG2 MET 83 far 0 100 0 - 4.5-6.0 HB2 LEU 86 - HG2 MET 83 far 0 100 0 - 5.1-6.7 QB LEU 84 - HG2 MET 83 far 0 93 0 - 6.5-6.9 QD LYS 80 - HG2 MET 83 far 0 63 0 - 7.5-9.9 HB3 ARG 74 - HG2 MET 83 far 0 63 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 2948 from c13no.peaks (0.74, 2.60, 31.51 ppm; 4.88 A): 1 out of 3 assignments used, quality = 0.89: QD1 LEU 87 + HG2 MET 83 OK 89 100 90 99 4.0-4.9 2954/1.8=63, 2.1/2961=63...(8) QD1 LEU 84 - HG2 MET 83 far 0 100 0 - 5.2-6.2 Violated in 5 structures by 0.05 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 3.3-4.0 1782/3.3=91, 2956/1.8=91...(20) 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 - 6.4-7.5 HD3 ARG 44 - HG3 MET 83 far 0 96 0 - 9.7-11.8 Violated in 0 structures by 0.00 A. Peak 2951 from c13no.peaks (1.78, 2.15, 31.51 ppm; 3.67 A): 1 out of 6 assignments used, quality = 1.00: QE MET 83 + HG3 MET 83 OK 100 100 100 100 2.6-3.3 3.3=100 HG LEU 86 - HG3 MET 83 far 2 60 3 - 3.7-5.0 HB2 LEU 86 - HG3 MET 83 far 0 96 0 - 4.6-5.9 HG2 ARG 78 - HG3 MET 83 far 0 99 0 - 5.4-6.9 QB LEU 84 - HG3 MET 83 far 0 81 0 - 6.1-6.7 HB3 ARG 74 - HG3 MET 83 far 0 81 0 - 8.9-10.3 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 3 assignments used, quality = 1.00: HB3 MET 83 + HG3 MET 83 OK 100 100 100 100 2.9-3.0 2.9=100 HB3 LEU 87 - HG3 MET 83 far 0 63 0 - 6.5-7.9 Violated in 0 structures by 0.00 A. Peak 2953 from c13no.peaks (1.55, 2.15, 31.51 ppm; 5.08 A increased from 4.52 A): 1 out of 3 assignments used, quality = 0.85: HB3 ARG 78 + HG3 MET 83 OK 85 85 100 100 4.4-4.9 2946/1.8=96, 1645/3.3=77...(6) ?HB3 LEU 73 - HG3 MET 83 far 1 56 3 - 4.3-6.3 HG3 ARG 70 - HG3 MET 83 far 0 85 0 - 9.6-11.0 Violated in 0 structures by 0.00 A. Peak 2954 from c13no.peaks (0.74, 2.15, 31.51 ppm; 4.77 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 87 + HG3 MET 83 OK 100 100 100 100 2.9-3.7 2948/1.8=77...(10) QD1 LEU 84 + HG3 MET 83 OK 30 100 30 100 4.3-5.6 3004/2.9=86...(7) ?HB3 LEU 73 - HG3 MET 83 far 2 95 3 - 4.3-6.3 QD1 LEU 65 - HG3 MET 83 far 0 97 0 - 9.8-11.4 QD2 LEU 89 - HG3 MET 83 far 0 100 0 - 9.8-11.5 Violated in 0 structures by 0.00 A. Peak 2955 from c13no.peaks (0.28, 2.15, 31.51 ppm; 5.32 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 73 + HG3 MET 83 OK 100 100 100 100 4.0-5.3 1635/3.3=91, 2.1/2956=89...(19) ?HB3 LEU 73 - HG3 MET 83 poor 9 39 23 - 4.3-6.3 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 1.9-3.1 1782/3.3=82, 2949/1.8=66...(20) Violated in 0 structures by 0.00 A. Peak 2957 from c13no.peaks (2.22, 1.66, 33.87 ppm; 3.44 A): 1 out of 2 assignments used, quality = 1.00: HB2 MET 83 + HB3 MET 83 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLU 81 - HB3 MET 83 far 0 100 0 - 6.9-7.9 Violated in 0 structures by 0.00 A. Peak 2958 from c13no.peaks (2.15, 1.66, 33.87 ppm; 3.66 A): 1 out of 3 assignments used, quality = 1.00: HG3 MET 83 + HB3 MET 83 OK 100 100 100 100 2.9-3.0 2.9=100 QB GLU 85 - HB3 MET 83 far 0 65 0 - 6.0-6.5 QG GLU 90 - HB3 MET 83 far 0 97 0 - 9.2-12.6 Violated in 0 structures by 0.00 A. Peak 2959 from c13no.peaks (2.60, 1.66, 33.87 ppm; 4.33 A): 1 out of 2 assignments used, quality = 1.00: HG2 MET 83 + HB3 MET 83 OK 100 100 100 100 2.3-2.6 2.9=100 HB2 CYS 69 - HB3 MET 83 far 0 100 0 - 7.4-8.5 Violated in 0 structures by 0.00 A. Peak 2960 from c13no.peaks (0.98, 1.66, 33.87 ppm; 5.50 A increased from 5.31 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 87 - HB3 MET 83 far 7 93 8 - 5.6-6.5 Violated in 17 structures by 0.22 A. Peak 2961 from c13no.peaks (0.98, 2.60, 31.51 ppm; 5.50 A increased from 4.77 A): 1 out of 2 assignments used, quality = 0.74: QD2 LEU 87 + HG2 MET 83 OK 74 93 80 100 4.7-5.7 2.1/2948=90...(7) Violated in 9 structures by 0.03 A. Peak 2962 from c13no.peaks (0.74, 1.66, 33.87 ppm; 4.60 A increased from 4.33 A): 2 out of 3 assignments used, quality = 1.00: QD1 LEU 84 + HB3 MET 83 OK 97 100 98 100 3.6-4.6 3004/1.8=96, 3025/4.6=60...(8) QD1 LEU 87 + HB3 MET 83 OK 87 100 88 100 3.9-4.9 2948/2.9=61...(9) Violated in 0 structures by 0.00 A. Peak 2963 from c13no.peaks (0.27, 1.66, 33.87 ppm; 4.98 A increased from 4.69 A): 1 out of 2 assignments used, quality = 0.99: QD1 LEU 73 + HB3 MET 83 OK 99 99 100 100 4.1-4.9 2.1/2964=82, 2969/1.8=78...(15) Violated in 0 structures by 0.00 A. Peak 2964 from c13no.peaks (-0.65, 1.66, 33.87 ppm; 4.70 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 73 + HB3 MET 83 OK 99 99 100 100 3.0-3.5 1784/3.0=73, 2970/1.8=70...(16) 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 4 assignments used, quality = 1.00: HB3 MET 83 + HB2 MET 83 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 87 - HB2 MET 83 far 0 63 0 - 6.7-7.3 QB GLN 91 - HB2 MET 83 far 0 76 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 2967 from c13no.peaks (2.15, 2.22, 33.87 ppm; 3.48 A): 1 out of 3 assignments used, quality = 1.00: HG3 MET 83 + HB2 MET 83 OK 100 100 100 100 2.3-2.6 2.9=100 QB GLU 85 - HB2 MET 83 far 0 65 0 - 6.0-6.4 QG GLU 90 - HB2 MET 83 far 0 97 0 - 8.0-11.5 Violated in 0 structures by 0.00 A. Peak 2968 from c13no.peaks (0.74, 2.22, 33.87 ppm; 4.48 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 84 + HB2 MET 83 OK 100 100 100 100 2.6-3.6 3004=85, 3025/1078=72...(10) QD1 LEU 87 + HB2 MET 83 OK 99 100 100 100 2.5-3.6 2948/2.9=58...(11) QD1 LEU 65 - HB2 MET 83 far 0 97 0 - 9.5-10.8 Violated in 0 structures by 0.00 A. Peak 2969 from c13no.peaks (0.27, 2.22, 33.87 ppm; 5.07 A): 1 out of 2 assignments used, quality = 0.99: QD1 LEU 73 + HB2 MET 83 OK 99 99 100 100 3.2-3.6 1635/8124=83...(17) 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 1.7-2.1 2964/1.8=85...(18) Violated in 0 structures by 0.00 A. Peak 2971 from c13no.peaks (2.15, 3.66, 60.59 ppm; 3.60 A): 1 out of 3 assignments used, quality = 1.00: HG3 MET 83 + HA MET 83 OK 100 100 100 100 2.2-2.9 3.9=80, 3.3/1640=41...(13) QB GLU 85 - HA MET 83 far 0 65 0 - 4.3-5.3 QG GLU 90 - HA MET 83 far 0 97 0 - 7.2-10.4 Violated in 0 structures by 0.00 A. Peak 2972 from c13no.peaks (0.27, 3.66, 60.59 ppm; 5.50 A increased from 4.62 A): 1 out of 2 assignments used, quality = 0.45: QD1 LEU 73 + HA MET 83 OK 45 99 45 100 5.2-5.7 1924=99, 2.1/2973=97...(10) Violated in 16 structures by 0.15 A. Peak 2973 from c13no.peaks (-0.64, 3.66, 60.59 ppm; 4.24 A increased from 3.99 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + HA MET 83 OK 100 100 100 100 3.5-4.1 1784=93, 1782/1640=57...(12) 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 1 assignment used, quality = 0.00: Violated in 20 structures by 3.96 A. Peak 2975 from c13no.peaks (0.90, 3.66, 60.59 ppm; 4.08 A): 1 out of 5 assignments used, quality = 0.82: QD2 LEU 86 + HA MET 83 OK 82 98 85 98 2.1-4.3 2.1/2976=84, 2.1/3062=73 QG2 VAL 77 - HA MET 83 far 0 95 0 - 6.0-6.9 QG1 VAL 77 - HA MET 83 far 0 100 0 - 7.9-9.2 QG1 VAL 88 - HA MET 83 far 0 99 0 - 8.4-8.9 Violated in 2 structures by 0.04 A. Peak 2976 from c13no.peaks (1.78, 3.66, 60.59 ppm; 3.48 A): 1 out of 5 assignments used, quality = 0.44: HG LEU 86 + HA MET 83 OK 44 60 83 90 1.9-4.6 2.1/3062=56, 2.1/2975=52...(4) HB2 LEU 86 - HA MET 83 far 2 96 3 - 3.5-4.7 QE MET 83 - HA MET 83 far 0 100 0 - 4.0-4.2 QB LEU 84 - HA MET 83 far 0 81 0 - 5.2-5.5 HG2 ARG 78 - HA MET 83 far 0 99 0 - 6.7-8.0 Violated in 1 structures by 0.06 A. Peak 2977 from c13no.peaks (1.78, 2.22, 33.87 ppm; 3.66 A): 1 out of 6 assignments used, quality = 1.00: QE MET 83 + HB2 MET 83 OK 100 100 100 100 1.8-2.1 8124=98, 8130/3.0=46...(8) QB LEU 84 - HB2 MET 83 far 0 81 0 - 4.1-4.8 HG LEU 86 - HB2 MET 83 far 0 60 0 - 4.3-6.3 HB2 LEU 86 - HB2 MET 83 far 0 96 0 - 5.4-6.7 HG2 ARG 78 - HB2 MET 83 far 0 99 0 - 5.8-7.6 HB3 ARG 74 - HB2 MET 83 far 0 81 0 - 8.3-8.8 Violated in 0 structures by 0.00 A. Peak 2978 from c13no.peaks (8.05, 3.66, 60.59 ppm; 4.11 A): 1 out of 2 assignments used, quality = 1.00: H LEU 84 + HA MET 83 OK 100 100 100 100 3.5-3.6 3.6=100 H ARG 78 - HA MET 83 far 0 85 0 - 7.1-7.8 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 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2980 from c13no.peaks (8.05, 2.15, 31.51 ppm; 4.91 A increased from 4.63 A): 1 out of 2 assignments used, quality = 1.00: H LEU 84 + HG3 MET 83 OK 100 100 100 100 4.3-4.9 1078/2.9=92, 3.6/2971=80...(12) H ARG 78 - HG3 MET 83 far 0 85 0 - 6.0-6.9 Violated in 0 structures by 0.00 A. Peak 2981 from c13no.peaks (8.25, 2.15, 31.51 ppm; 4.66 A increased from 4.38 A): 1 out of 1 assignment used, quality = 0.97: H MET 83 + HG3 MET 83 OK 97 97 100 100 4.1-4.6 1068/1.8=89, 3.0/2971=83...(12) Violated in 0 structures by 0.00 A. Peak 2982 from c13no.peaks (7.86, 2.60, 31.51 ppm; 5.50 A increased from 5.38 A): 0 out of 2 assignments used, quality = 0.00: H GLN 82 - HG2 MET 83 far 0 92 0 - 5.7-6.5 H GLU 85 - HG2 MET 83 far 0 99 0 - 6.0-6.8 Violated in 15 structures by 0.17 A. Peak 2983 from c13no.peaks (8.04, 2.60, 31.51 ppm; 5.03 A increased from 4.74 A): 1 out of 2 assignments used, quality = 0.97: H LEU 84 + HG2 MET 83 OK 97 97 100 100 4.7-4.9 1078/2.9=91, 2985/2.9=82...(9) H ARG 78 - HG2 MET 83 far 0 97 0 - 5.5-5.9 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 3.4-4.0 1068=100, 2981/1.8=60...(10) 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 2.7-3.2 1078/1.8=91, 4.6=77...(13) H ARG 78 - HB3 MET 83 far 0 97 0 - 4.6-5.1 Violated in 0 structures by 0.00 A. Peak 2986 from c13no.peaks (8.25, 1.66, 33.87 ppm; 4.29 A): 1 out of 1 assignment used, quality = 0.97: H MET 83 + HB3 MET 83 OK 97 97 100 100 2.1-2.2 4.0=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 2.3-2.9 1078=95, 2985/1.8=75...(13) H ARG 78 - HB2 MET 83 far 0 85 0 - 5.4-6.2 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 3.0-3.3 4.0=100 Violated in 0 structures by 0.00 A. Peak 2990 from c13no.peaks (3.79, 1.66, 33.87 ppm; 4.54 A): 1 out of 3 assignments used, quality = 0.92: HA LYS 80 + HB3 MET 83 OK 92 100 100 92 3.4-4.0 2903/4.0=48, 2991/1.8=44...(5) HA LEU 84 - HB3 MET 83 far 0 71 0 - 4.8-5.2 HA ARG 66 - HB3 MET 83 far 0 96 0 - 8.0-9.3 Violated in 0 structures by 0.00 A. Peak 2991 from c13no.peaks (3.79, 2.22, 33.87 ppm; 4.54 A): 2 out of 3 assignments used, quality = 0.97: HA LYS 80 + HB2 MET 83 OK 90 100 93 98 3.8-4.6 2990/1.8=78...(5) HA LEU 84 + HB2 MET 83 OK 71 71 100 100 3.7-3.8 3.0/1078=79, 4.0/3004=55...(9) HA ARG 66 - HB2 MET 83 far 0 96 0 - 7.0-8.2 Violated in 0 structures by 0.00 A. Peak 2992 from c13no.peaks (0.74, 1.82, 28.93 ppm; 2.98 A): 1 out of 4 assignments used, quality = 1.00: QD1 LEU 84 + HG LEU 84 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 87 - HG LEU 84 far 0 100 0 - 3.6-4.5 QD1 LEU 65 - HG LEU 84 far 0 97 0 - 7.0-10.1 Violated in 0 structures by 0.00 A. Peak 2993 from c13no.peaks (0.28, 1.82, 28.93 ppm; 4.13 A increased from 3.89 A): 1 out of 4 assignments used, quality = 1.00: QD1 LEU 73 + HG LEU 84 OK 100 100 100 100 3.4-4.1 2997/2.1=97, 2939/321=57...(10) QD2 LEU 62 - HG LEU 84 far 0 99 0 - 6.7-10.0 QD2 LEU 62 - HG LEU 384 far 0 99 0 - 8.0-11.9 Violated in 0 structures by 0.00 A. Peak 2994 from c13no.peaks (1.76, 0.74, 25.37 ppm; 2.55 A increased from 2.40 A): 1 out of 9 assignments used, quality = 1.00: QB LEU 84 + QD1 LEU 84 OK 100 100 100 100 2.3-2.5 2.3=100 QE MET 83 - QD1 LEU 84 far 0 93 0 - 2.8-3.6 HG2 ARG 70 - QD1 LEU 84 far 0 92 0 - 3.5-4.1 QD LYS 80 - QD1 LEU 84 far 0 87 0 - 3.8-5.5 HB2 LEU 86 - QD1 LEU 84 far 0 100 0 - 6.7-7.7 HG2 ARG 78 - QD1 LEU 84 far 0 98 0 - 7.3-9.1 QB ARG 48 - QD1 LEU 84 far 0 76 0 - 8.9-11.4 HG LEU 89 - QD1 LEU 84 far 0 63 0 - 9.2-11.3 Violated in 0 structures by 0.00 A. Peak 2995 from c13no.peaks (1.82, 0.74, 25.37 ppm; 2.40 A): 1 out of 7 assignments used, quality = 1.00: HG LEU 84 + QD1 LEU 84 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 87 - QD1 LEU 84 far 0 95 0 - 3.7-4.5 HG LEU 86 - QD1 LEU 84 far 0 90 0 - 5.5-6.6 HB3 ARG 74 - QD1 LEU 84 far 0 73 0 - 5.9-6.7 HG3 PRO 112 - QD1 LEU 384 far 0 100 0 - 8.2-12.0 HG3 PRO 112 - QD1 LEU 84 far 0 100 0 - 8.3-11.5 HG2 GLN 91 - QD1 LEU 84 far 0 90 0 - 8.9-10.7 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 = 0.95: HA ARG 70 + QD1 LEU 84 OK 95 98 100 97 1.9-2.7 3.0/8321=48, 2.5/2573=44...(11) Violated in 0 structures by 0.00 A. Peak 2997 from c13no.peaks (0.28, 0.74, 25.37 ppm; 2.74 A): 1 out of 5 assignments used, quality = 0.91: QD1 LEU 73 + QD1 LEU 84 OK 91 100 100 91 1.7-2.0 2.1/3067=41, 1918=40...(11) QD2 LEU 62 - QD1 LEU 84 far 0 99 0 - 7.1-8.6 QD2 LEU 62 - QD1 LEU 384 far 0 99 0 - 8.3-10.5 HB3 ARG 44 - QD1 LEU 84 far 0 89 0 - 8.4-11.1 Violated in 0 structures by 0.00 A. Peak 2998 from c13no.peaks (0.89, 1.76, 41.15 ppm; 3.74 A): 0 out of 7 assignments used, quality = 0.00: QG1 VAL 88 - QB LEU 84 far 0 95 0 - 4.7-5.6 QD2 LEU 86 - QB LEU 84 far 0 100 0 - 5.1-6.6 QG2 VAL 77 - QB LEU 84 far 0 99 0 - 7.1-8.2 QG1 VAL 88 - QB LEU 384 far 0 95 0 - 8.0-10.0 QG1 VAL 77 - QB LEU 84 far 0 98 0 - 9.2-10.4 QD2 LEU 86 - QB LEU 384 far 0 100 0 - 10.0-12.6 Violated in 20 structures by 1.00 A. Peak 2999 from c13no.peaks (1.35, 1.76, 41.15 ppm; 3.32 A): 0 out of 4 assignments used, quality = 0.00: HB3 LEU 65 - QB LEU 84 far 0 100 0 - 5.1-7.1 HB3 LEU 86 - QB LEU 84 far 0 96 0 - 5.5-6.4 HB3 LEU 89 - QB LEU 84 far 0 89 0 - 6.9-8.7 Violated in 20 structures by 1.89 A. Peak 3000 from c13no.peaks (2.20, 1.76, 41.15 ppm; 4.86 A increased from 4.10 A): 1 out of 5 assignments used, quality = 0.76: HB2 MET 83 + QB LEU 84 OK 76 76 100 100 4.1-4.8 3004/2.3=94...(13) HG3 GLU 81 - QB LEU 84 far 0 76 0 - 5.1-6.3 HG3 GLU 113 - QB LEU 384 far 0 65 0 - 6.9-10.2 HG3 GLU 81 - QB LEU 384 far 0 76 0 - 7.7-10.8 HG3 GLU 113 - QB LEU 84 far 0 65 0 - 9.4-11.5 Violated in 1 structures by 0.00 A. Peak 3001 from c13no.peaks (2.35, 1.76, 41.15 ppm; 4.94 A increased from 4.16 A): 2 out of 3 assignments used, quality = 0.80: HB2 LEU 87 + QB LEU 84 OK 75 81 93 100 4.1-5.1 3131/2.5=63, 3.9/3011=54...(13) HB VAL 88 + QB LEU 84 OK 23 71 60 54 4.2-5.7 3.9/3015=53, 586/8248=2 HG2 GLU 67 - QB LEU 84 far 0 68 0 - 7.1-9.0 Violated in 0 structures by 0.00 A. Peak 3002 from c13no.peaks (2.59, 0.74, 25.37 ppm; 4.08 A increased from 3.84 A): 1 out of 3 assignments used, quality = 0.84: HB2 CYS 69 + QD1 LEU 84 OK 84 97 93 94 3.2-4.3 4.6/8321=47, 4.0/8323=37...(7) HG2 MET 83 - QD1 LEU 84 far 0 100 0 - 5.2-6.2 HD3 ARG 44 - QD1 LEU 84 far 0 87 0 - 8.6-9.9 Violated in 4 structures by 0.02 A. Peak 3003 from c13no.peaks (2.36, 0.74, 25.37 ppm; 3.81 A): 0 out of 2 assignments used, quality = 0.00: HG2 GLU 67 - QD1 LEU 84 far 0 89 0 - 6.5-7.6 HG2 GLU 76 - QD1 LEU 84 far 0 57 0 - 7.1-8.4 Violated in 20 structures by 2.84 A. Peak 3004 from c13no.peaks (2.20, 0.74, 25.37 ppm; 3.61 A increased from 3.40 A): 1 out of 5 assignments used, quality = 0.78: HB2 MET 83 + QD1 LEU 84 OK 78 85 98 95 2.6-3.6 1078/3025=53...(10) HG3 GLU 81 - QD1 LEU 84 far 0 85 0 - 6.5-8.1 HG3 GLU 113 - QD1 LEU 384 far 0 76 0 - 7.3-11.1 HB VAL 77 - QD1 LEU 84 far 0 97 0 - 8.4-8.8 HG3 GLU 81 - QD1 LEU 384 far 0 85 0 - 9.2-12.1 Violated in 0 structures by 0.00 A. Peak 3005 from c13no.peaks (2.58, 1.76, 41.15 ppm; 5.50 A increased from 5.17 A): 1 out of 2 assignments used, quality = 0.30: HB2 CYS 69 + QB LEU 84 OK 30 73 43 97 4.6-5.9 3002/2.3=85, 4.6/8249=54...(6) HG2 MET 83 - QB LEU 84 far 0 87 0 - 6.5-6.9 Violated in 15 structures by 0.20 A. Peak 3006 from c13no.peaks (4.00, 0.74, 25.37 ppm; 4.27 A increased from 3.59 A): 1 out of 4 assignments used, quality = 1.00: HD2 PRO 75 + QD1 LEU 84 OK 100 100 100 100 3.3-4.1 1.8/8315=98, 2683=93...(11) HA GLN 71 - QD1 LEU 84 far 0 68 0 - 5.7-6.6 HB3 SER 79 - QD1 LEU 84 far 0 99 0 - 6.0-7.2 HB3 SER 111 - QD1 LEU 84 far 0 97 0 - 9.9-12.8 Violated in 0 structures by 0.00 A. Peak 3007 from c13no.peaks (4.34, 0.74, 25.37 ppm; 4.20 A increased from 3.95 A): 1 out of 1 assignment used, quality = 0.98: HA PRO 75 + QD1 LEU 84 OK 98 99 100 100 3.5-4.0 2695=80, 2.2/2697=73...(5) Violated in 0 structures by 0.00 A. Peak 3008 from c13no.peaks (4.20, 1.76, 41.15 ppm; 4.19 A): 0 out of 3 assignments used, quality = 0.00: HA GLU 67 - QB LEU 84 far 0 93 0 - 4.9-6.4 HA LEU 86 - QB LEU 84 far 0 99 0 - 6.6-7.0 HA GLU 76 - QB LEU 84 far 0 100 0 - 8.4-10.0 Violated in 20 structures by 1.16 A. Peak 3009 from c13no.peaks (7.20, 1.76, 41.15 ppm; 4.84 A increased from 3.87 A): 1 out of 2 assignments used, quality = 0.99: H LEU 86 + QB LEU 84 OK 99 99 100 100 4.3-4.7 383/2.5=79, 358/1087=79...(7) HZ PHE 47 - QB LEU 84 far 0 90 0 - 6.5-7.9 Violated in 0 structures by 0.00 A. Peak 3011 from c13no.peaks (7.58, 1.76, 41.15 ppm; 5.15 A increased from 4.34 A): 1 out of 1 assignment used, quality = 0.97: H LEU 87 + QB LEU 84 OK 97 97 100 100 4.5-5.1 3017/2.5=84, 357/1087=70...(9) Violated in 0 structures by 0.00 A. Peak 3012 from c13no.peaks (7.87, 1.76, 41.15 ppm; 3.74 A): 1 out of 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...(9) H GLN 82 - QB LEU 84 far 0 73 0 - 4.3-4.7 HE21 GLN 71 - QB LEU 84 far 0 97 0 - 8.5-9.8 H GLU 85 - QB LEU 384 far 0 100 0 - 10.0-12.2 Violated in 0 structures by 0.00 A. Peak 3013 from c13no.peaks (8.05, 1.76, 41.15 ppm; 3.23 A): 1 out of 2 assignments used, quality = 1.00: H LEU 84 + QB LEU 84 OK 100 100 100 100 2.0-2.6 1079=99, 3025/2.3=58...(17) H ARG 78 - QB LEU 84 far 0 68 0 - 7.4-8.7 Violated in 0 structures by 0.00 A. Peak 3014 from c13no.peaks (8.26, 1.76, 41.15 ppm; 4.68 A): 1 out of 1 assignment used, quality = 0.90: H MET 83 + QB LEU 84 OK 90 90 100 100 4.0-4.5 353/1079=88, 356/1087=58...(8) Violated in 0 structures by 0.00 A. Peak 3015 from c13no.peaks (8.97, 1.76, 41.15 ppm; 5.25 A): 1 out of 1 assignment used, quality = 0.93: H VAL 88 + QB LEU 84 OK 93 93 100 100 4.1-5.2 3020/2.5=77, 364/3011=63...(8) Violated in 0 structures by 0.00 A. Peak 3016 from c13no.peaks (7.20, 3.76, 59.70 ppm; 5.03 A): 1 out of 3 assignments used, quality = 0.93: H LEU 86 + HA LEU 84 OK 93 93 100 100 3.9-4.4 383=86, 358/3.6=84...(9) HZ PHE 47 - HA LEU 84 far 0 73 0 - 5.9-6.9 HD1 TRP 72 - HA LEU 84 far 0 65 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 3017 from c13no.peaks (7.59, 3.76, 59.70 ppm; 4.35 A): 1 out of 1 assignment used, quality = 0.85: H LEU 87 + HA LEU 84 OK 85 85 100 100 3.2-3.7 1104/3123=60...(10) 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 3.5-3.6 3.6=100 H GLN 82 - HA LEU 84 far 0 73 0 - 6.5-6.7 HE21 GLN 71 - HA LEU 84 far 0 97 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 3019 from c13no.peaks (8.05, 3.76, 59.70 ppm; 3.91 A): 1 out of 2 assignments used, quality = 1.00: H LEU 84 + HA LEU 84 OK 100 100 100 100 2.7-2.7 3.0=100 H ARG 78 - HA LEU 84 far 0 68 0 - 8.4-9.3 Violated in 0 structures by 0.00 A. Peak 3020 from c13no.peaks (8.97, 3.76, 59.70 ppm; 5.03 A): 1 out of 1 assignment used, quality = 0.93: H VAL 88 + HA LEU 84 OK 93 93 100 100 3.7-4.4 1123/3123=75...(9) Violated in 0 structures by 0.00 A. Peak 3021 from c13no.peaks (7.88, 1.82, 28.93 ppm; 5.18 A increased from 4.14 A): 1 out of 2 assignments used, quality = 0.97: H GLU 85 + HG LEU 84 OK 97 97 100 100 4.0-5.0 1087/2.5=97, 3.6/317=89...(4) HE21 GLN 71 - HG LEU 84 far 0 85 0 - 7.9-11.2 Violated in 0 structures by 0.00 A. Peak 3022 from c13no.peaks (8.05, 1.82, 28.93 ppm; 4.23 A increased from 3.56 A): 1 out of 2 assignments used, quality = 0.85: H LEU 84 + HG LEU 84 OK 85 100 85 100 2.0-4.4 1079/321=93, 3025/2.1=90...(10) H ARG 78 - HG LEU 84 far 0 68 0 - 7.0-10.1 Violated in 3 structures by 0.02 A. Peak 3023 from c13no.peaks (7.20, 0.74, 25.37 ppm; 5.50 A increased from 4.57 A): 1 out of 3 assignments used, quality = 0.84: H LEU 86 + QD1 LEU 84 OK 84 93 90 100 5.0-5.6 3009/2.3=85, 358/3024=76...(5) HZ PHE 47 - QD1 LEU 84 far 0 73 0 - 6.3-7.0 HD1 TRP 72 - QD1 LEU 84 far 0 65 0 - 7.7-8.8 Violated in 4 structures by 0.01 A. Peak 3024 from c13no.peaks (7.88, 0.74, 25.37 ppm; 4.58 A increased from 4.08 A): 1 out of 3 assignments used, quality = 0.97: H GLU 85 + QD1 LEU 84 OK 97 97 100 100 4.1-4.6 1087/2.3=93, 4.9=80...(8) HE21 GLN 71 - QD1 LEU 84 far 0 85 0 - 6.6-7.8 H ALA 43 - QD1 LEU 84 far 0 73 0 - 8.8-10.9 Violated in 1 structures by 0.00 A. Peak 3025 from c13no.peaks (8.05, 0.74, 25.37 ppm; 3.34 A): 1 out of 2 assignments used, quality = 1.00: H LEU 84 + QD1 LEU 84 OK 100 100 100 100 1.9-3.0 1079/2.3=75, 1080=63...(16) H ARG 78 - QD1 LEU 84 far 0 68 0 - 6.2-6.6 Violated in 0 structures by 0.00 A. Peak 3026 from c13no.peaks (8.32, 0.74, 25.37 ppm; 4.75 A increased from 4.22 A): 2 out of 2 assignments used, quality = 0.77: H ARG 74 + QD1 LEU 84 OK 60 63 98 99 4.2-4.7 4.8/8315=64, 4.8/3006=51...(10) H GLN 71 + QD1 LEU 84 OK 42 93 45 100 4.3-5.2 3.6/2996=81, 222/8321=72...(8) 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 3 assignments used, quality = 0.00: H ARG 66 - QD1 LEU 84 far 0 87 0 - 5.2-6.3 H LEU 65 - QD1 LEU 84 far 0 60 0 - 7.4-8.3 HE ARG 44 - QD1 LEU 84 far 0 71 0 - 8.2-11.6 Violated in 20 structures by 0.98 A. Peak 3028 from c13no.peaks (0.75, 2.22, 37.34 ppm; 4.27 A): 0 out of 3 assignments used, quality = 0.00: QD1 LEU 84 - HG3 GLU 81 far 0 96 0 - 6.5-8.1 QD1 LEU 87 - HG3 GLU 81 far 0 96 0 - 8.0-9.0 QD1 LEU 84 - HG3 GLU 381 far 0 96 0 - 9.2-12.1 Violated in 20 structures by 2.62 A. Peak 3029 from c13no.peaks (0.75, 2.42, 37.34 ppm; 4.31 A): 0 out of 9 assignments used, quality = 0.00: QD1 LEU 87 - HG2 GLU 85 far 0 58 0 - 6.2-7.0 QD2 LEU 89 - HG2 GLU 85 far 0 56 0 - 6.3-8.0 QD1 LEU 84 - HG2 GLU 81 far 0 96 0 - 6.4-7.6 QD1 LEU 84 - HG2 GLU 85 far 0 58 0 - 6.4-7.7 QD1 LEU 65 - HG2 GLU 85 far 0 65 0 - 7.1-8.3 QD1 LEU 87 - HG2 GLU 81 far 0 96 0 - 8.2-9.1 QD1 LEU 84 - HG2 GLU 385 far 0 58 0 - 8.6-11.3 QD1 LEU 84 - HG2 GLU 381 far 0 96 0 - 9.0-12.9 QD1 LEU 65 - HG2 GLU 385 far 0 65 0 - 9.7-11.9 Violated in 20 structures by 1.07 A. Peak 3030 from c13no.peaks (0.91, 2.26, 37.34 ppm; 4.03 A): 0 out of 4 assignments used, quality = 0.00: QD2 LEU 86 - HG3 GLU 85 far 12 68 18 - 3.4-5.7 QG1 VAL 88 - HG3 GLU 85 far 10 98 10 - 4.0-6.0 QG1 VAL 88 - HG3 GLU 385 far 0 98 0 - 7.8-9.7 QD1 LEU 93 - HG3 GLU 85 far 0 85 0 - 9.9-13.2 Violated in 17 structures by 0.52 A. Peak 3031 from c13no.peaks (0.91, 2.39, 37.34 ppm; 4.63 A increased from 4.35 A): 1 out of 7 assignments used, quality = 0.84: QG1 VAL 88 + HG2 GLU 85 OK 84 98 100 86 3.6-4.6 3032/326=70, 3033/2.5=53 QD2 LEU 86 - HG2 GLU 85 far 2 68 3 - 4.7-6.1 QD2 LEU 86 - HG2 GLU 81 far 0 37 0 - 6.7-9.4 QG1 VAL 88 - HG2 GLU 385 far 0 98 0 - 7.2-8.6 QG1 VAL 88 - HG2 GLU 81 far 0 61 0 - 9.3-10.7 QD2 LEU 86 - HG2 GLU 381 far 0 37 0 - 9.5-14.1 QG1 VAL 88 - HG2 GLU 381 far 0 61 0 - 9.8-13.4 Violated in 0 structures by 0.00 A. Peak 3032 from c13no.peaks (0.92, 4.07, 59.70 ppm; 4.00 A increased from 3.76 A): 1 out of 4 assignments used, quality = 0.86: QG1 VAL 88 + HA GLU 85 OK 86 90 98 97 3.2-4.0 2.1/3151=78, 4.0/3045=46...(5) QG1 VAL 88 - HA GLU 385 far 0 90 0 - 8.2-9.4 QD1 LEU 93 - HA GLU 85 far 0 96 0 - 9.9-11.1 Violated in 1 structures by 0.01 A. Peak 3033 from c13no.peaks (0.92, 2.12, 30.55 ppm; 5.45 A increased from 4.59 A): 1 out of 4 assignments used, quality = 0.90: QG1 VAL 88 + QB GLU 85 OK 90 90 100 100 4.2-5.3 3032/2.5=96, 3031/2.5=86...(4) QG1 VAL 88 - QB GLU 385 far 0 90 0 - 7.8-9.5 QD1 LEU 93 - QB GLU 85 far 0 96 0 - 9.3-11.0 Violated in 0 structures by 0.00 A. Peak 3034 from c13no.peaks (4.46, 2.39, 37.34 ppm; 5.12 A increased from 4.82 A): 0 out of 6 assignments used, quality = 0.00: HB2 SER 79 - HG2 GLU 81 poor 15 52 90 31 3.7-5.4 342/3040=19, 344/4.9=14 HA SER 79 - HG2 GLU 81 poor 13 52 45 56 4.7-5.6 342/3040=38, 344/4.9=29 HB2 SER 79 - HG2 GLU 381 far 0 52 0 - 7.4-13.3 HA SER 79 - HG2 GLU 381 far 0 52 0 - 8.6-13.1 HB2 SER 79 - HG2 GLU 85 far 0 89 0 - 9.0-11.1 HA SER 79 - HG2 GLU 85 far 0 89 0 - 10.0-11.9 Violated in 0 structures by 0.00 A. Peak 3035 from c13no.peaks (4.46, 2.26, 37.34 ppm; 4.91 A): 0 out of 2 assignments used, quality = 0.00: HB2 SER 79 - HG3 GLU 85 far 0 89 0 - 8.6-11.5 HA SER 79 - HG3 GLU 85 far 0 89 0 - 8.7-12.1 Violated in 20 structures by 4.27 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 - 6.3-10.6 Violated in 20 structures by 4.15 A. Peak 3037 from c13no.peaks (7.85, 2.26, 37.34 ppm; 4.64 A increased from 3.91 A): 1 out of 5 assignments used, quality = 0.82: H GLU 85 + HG3 GLU 85 OK 82 83 100 99 2.3-4.5 3.0/1389=82, 5.2=73...(4) H GLN 82 - HG3 GLU 85 far 0 100 0 - 4.9-7.7 H GLU 114 - HG3 GLU 85 far 0 76 0 - 7.1-11.2 H GLU 85 - HG3 GLU 385 far 0 83 0 - 8.7-11.9 H GLN 82 - HG3 GLU 385 far 0 100 0 - 9.2-13.2 Violated in 0 structures by 0.00 A. Peak 3039 from c13no.peaks (7.46, 2.39, 37.34 ppm; 4.72 A): 0 out of 1 assignment used, quality = 0.00: H SER 111 - HG2 GLU 85 far 0 99 0 - 7.3-9.8 Violated in 20 structures by 3.97 A. Peak 3040 from c13no.peaks (7.86, 2.39, 37.34 ppm; 3.57 A): 1 out of 8 assignments used, quality = 0.54: H GLN 82 + HG2 GLU 81 OK 54 60 98 94 2.3-3.6 1058/1.8=63, 1062/3.0=44...(6) H GLU 85 - HG2 GLU 85 far 14 96 15 - 3.0-4.3 H GLN 82 - HG2 GLU 85 far 0 97 0 - 5.7-7.4 H GLU 85 - HG2 GLU 81 far 0 58 0 - 5.7-6.8 H GLN 82 - HG2 GLU 381 far 0 60 0 - 6.9-11.2 H GLU 85 - HG2 GLU 381 far 0 58 0 - 8.3-12.8 H GLU 85 - HG2 GLU 385 far 0 96 0 - 8.9-11.4 H GLN 82 - HG2 GLU 385 far 0 97 0 - 9.6-13.4 Violated in 2 structures by 0.02 A. Peak 3041 from c13no.peaks (7.46, 2.12, 30.55 ppm; 4.20 A): 0 out of 1 assignment used, quality = 0.00: H SER 111 - QB GLU 85 far 0 99 0 - 6.2-8.4 Violated in 20 structures by 3.27 A. Peak 3042 from c13no.peaks (7.84, 2.12, 30.55 ppm; 3.89 A): 1 out of 5 assignments used, quality = 0.65: H GLU 85 + QB GLU 85 OK 65 65 100 100 2.0-2.2 3.4=100 H GLN 82 - QB GLU 85 far 0 100 0 - 4.3-5.0 H GLU 114 - QB GLU 85 far 0 90 0 - 7.6-9.6 H GLN 82 - QB GLU 385 far 0 100 0 - 9.4-12.8 H GLU 85 - QB GLU 385 far 0 65 0 - 9.6-12.1 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 2 assignments used, quality = 0.00: H GLU 113 - QB GLU 85 far 0 100 0 - 6.1-8.0 H GLY 110 - QB GLU 85 far 0 99 0 - 7.7-9.9 Violated in 20 structures by 2.22 A. Peak 3044 from c13no.peaks (7.85, 4.07, 59.70 ppm; 3.65 A): 1 out of 3 assignments used, quality = 0.83: H GLU 85 + HA GLU 85 OK 83 83 100 100 2.7-2.8 3.0=100 H GLN 82 - HA GLU 85 far 0 100 0 - 6.6-7.3 H GLU 114 - HA GLU 85 far 0 76 0 - 9.0-10.7 Violated in 0 structures by 0.00 A. Peak 3045 from c13no.peaks (8.96, 4.07, 59.70 ppm; 4.05 A): 1 out of 1 assignment used, quality = 1.00: H VAL 88 + HA GLU 85 OK 100 100 100 100 3.4-3.9 372=98, 1121/3151=62...(5) Violated in 0 structures by 0.00 A. Peak 3046 from c13no.peaks (1.33, 4.19, 58.51 ppm; 3.63 A): 2 out of 5 assignments used, quality = 1.00: HB3 LEU 86 + HA LEU 86 OK 99 99 100 100 2.7-3.0 2.9=100 HB3 LEU 89 + HA LEU 86 OK 60 100 70 86 2.6-4.8 1886=44, 1.8/1888=42...(4) HB3 LEU 65 - HA LEU 86 far 0 89 0 - 8.0-9.4 HB3 LEU 62 - HA LEU 86 far 0 87 0 - 8.8-10.1 Violated in 0 structures by 0.00 A. Peak 3047 from c13no.peaks (0.69, 1.34, 41.68 ppm; 3.64 A): 1 out of 2 assignments used, quality = 0.78: QD1 LEU 86 + HB3 LEU 86 OK 78 78 100 100 2.1-2.6 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 5 assignments used, quality = 1.00: QD2 LEU 86 + HB3 LEU 86 OK 100 100 100 100 2.1-3.2 3.1=100 QG1 VAL 88 - HB3 LEU 86 far 0 83 0 - 6.9-7.5 QG2 VAL 77 - HB3 LEU 86 far 0 100 0 - 7.8-9.0 QG1 VAL 77 - HB3 LEU 86 far 0 90 0 - 9.7-11.0 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 7 assignments used, quality = 0.00: QD1 LEU 87 - QD2 LEU 86 far 0 99 0 - 3.0-4.8 QD1 LEU 84 - QD2 LEU 86 far 0 99 0 - 4.3-6.7 QD2 LEU 89 - QD2 LEU 86 far 0 99 0 - 4.7-6.5 QD1 LEU 65 - QD2 LEU 86 far 0 99 0 - 6.2-8.5 QD2 LEU 89 - QD2 LEU 122 far 0 75 0 - 8.7-10.8 QD2 LEU 45 - QD2 LEU 86 far 0 90 0 - 10.0-15.9 Violated in 20 structures by 1.79 A. Peak 3050 from c13no.peaks (1.81, 0.89, 23.10 ppm; 2.75 A): 1 out of 12 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 poor 18 54 33 - 1.9-5.0 HB ILE 100 - QD2 LEU 122 far 4 77 5 - 1.9-7.8 HG LEU 87 - QD2 LEU 86 far 2 100 3 - 1.7-7.3 HG2 ARG 123 - QD2 LEU 122 far 0 72 0 - 3.5-8.2 HB3 ARG 124 - QD2 LEU 122 far 0 71 0 - 4.6-7.7 HG LEU 84 - QD2 LEU 86 far 0 99 0 - 6.3-8.0 QB ARG 48 - QD2 LEU 86 far 0 63 0 - 6.4-13.3 HG3 PRO 112 - QD2 LEU 86 far 0 97 0 - 6.6-8.0 HG2 GLN 91 - QD2 LEU 86 far 0 65 0 - 8.4-11.8 HB3 GLU 53 - QD2 LEU 422 far 0 58 0 - 9.3-15.0 HB3 ARG 74 - QD2 LEU 86 far 0 95 0 - 9.6-13.0 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 7 assignments used, quality = 1.00: HB3 LEU 86 + QD2 LEU 86 OK 100 100 100 100 2.1-3.2 3.1=100 HB3 LEU 89 - QD2 LEU 86 far 0 99 0 - 3.9-5.7 HB3 LEU 65 - QD2 LEU 86 far 0 98 0 - 7.2-9.6 HB3 LEU 93 - QD2 LEU 122 far 0 40 0 - 7.8-10.5 HB3 LEU 62 - QD2 LEU 86 far 0 68 0 - 9.0-10.0 HB3 LEU 93 - QD2 LEU 86 far 0 60 0 - 9.4-12.4 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 7 assignments used, quality = 0.00: HB2 LEU 87 - QD2 LEU 86 far 2 78 3 - 3.7-6.5 QG GLU 125 - QD2 LEU 122 lone 0 78 28 0 2.2-7.8 HB2 PRO 126 - QD2 LEU 122 far 0 76 0 - 4.2-12.4 QB GLN 107 - QD2 LEU 122 far 0 76 0 - 4.6-7.1 HB VAL 88 - QD2 LEU 86 far 0 87 0 - 5.8-7.9 HG2 PRO 97 - QD2 LEU 122 far 0 56 0 - 6.5-12.4 QB GLN 107 - QD2 LEU 86 far 0 99 0 - 9.8-12.3 Violated in 14 structures by 0.47 A. Peak 3053 from c13no.peaks (1.34, 0.67, 25.37 ppm; 3.39 A): 1 out of 4 assignments used, quality = 1.00: HB3 LEU 86 + QD1 LEU 86 OK 100 100 100 100 2.1-2.6 3.1=100 HB3 LEU 89 - QD1 LEU 86 far 0 99 0 - 5.5-7.8 HB3 LEU 65 - QD1 LEU 86 far 0 98 0 - 8.6-10.6 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 5 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 - 3.4-6.5 HG LEU 84 - QD1 LEU 86 far 0 99 0 - 5.8-8.3 HG3 PRO 112 - QD1 LEU 86 far 0 97 0 - 8.1-10.4 QB ARG 48 - QD1 LEU 86 far 0 63 0 - 8.4-13.3 Violated in 0 structures by 0.00 A. Peak 3055 from c13no.peaks (1.77, 0.67, 25.37 ppm; 2.89 A): 1 out of 8 assignments used, quality = 0.85: HB2 LEU 86 + QD1 LEU 86 OK 85 99 88 98 2.0-2.5 3.1=83, 2.9/825=31...(10) QE MET 83 - QD1 LEU 86 far 0 100 0 - 4.4-5.3 QB LEU 84 - QD1 LEU 86 far 0 90 0 - 5.0-6.5 HG2 ARG 78 - QD1 LEU 86 far 0 100 0 - 6.8-7.7 QB ARG 48 - QD1 LEU 86 far 0 97 0 - 8.4-13.3 HB2 ARG 108 - QD1 LEU 86 far 0 99 0 - 8.7-12.6 HG2 ARG 70 - QD1 LEU 86 far 0 65 0 - 9.8-11.6 Violated in 0 structures by 0.00 A. Peak 3056 from c13no.peaks (2.16, 0.67, 25.37 ppm; 4.14 A): 1 out of 2 assignments used, quality = 0.84: HG3 MET 83 + QD1 LEU 86 OK 84 99 98 87 2.1-3.7 1.8/3058=65, 3.9/3062=56 QG GLU 90 - QD1 LEU 86 far 0 89 0 - 4.3-7.3 Violated in 1 structures by 0.01 A. Peak 3057 from c13no.peaks (2.26, 0.67, 25.37 ppm; 4.04 A): 0 out of 2 assignments used, quality = 0.00: HG3 GLU 85 - QD1 LEU 86 far 0 100 0 - 5.1-7.3 HB2 LEU 89 - QD1 LEU 86 far 0 99 0 - 5.6-7.8 Violated in 20 structures by 2.27 A. Peak 3058 from c13no.peaks (2.62, 0.67, 25.37 ppm; 4.59 A): 1 out of 3 assignments used, quality = 0.71: HG2 MET 83 + QD1 LEU 86 OK 71 73 100 96 2.4-3.5 1.8/3056=88, 3.9/3062=67 HB2 CYS 69 - QD1 LEU 86 far 0 87 0 - 6.4-8.2 HD3 ARG 44 - QD1 LEU 86 far 0 97 0 - 8.7-11.6 Violated in 0 structures by 0.00 A. Peak 3059 from c13no.peaks (2.75, 0.67, 25.37 ppm; 3.99 A): 0 out of 3 assignments used, quality = 0.00: HD3 ARG 78 - QD1 LEU 86 far 0 83 0 - 5.1-6.0 HA ARG 44 - QD1 LEU 86 far 0 85 0 - 9.6-12.4 QB PRO 40 - QD1 LEU 86 far 0 90 0 - 9.9-11.8 Violated in 20 structures by 1.52 A. Peak 3060 from c13no.peaks (3.09, 0.67, 25.37 ppm; 3.99 A): 0 out of 6 assignments used, quality = 0.00: HD2 ARG 78 - QD1 LEU 86 far 0 68 0 - 4.5-5.4 HA CYS 69 - QD1 LEU 86 far 0 65 0 - 8.3-10.1 HE2 LYS 80 - QD1 LEU 86 far 0 99 0 - 8.3-10.5 HD2 ARG 66 - QD1 LEU 86 far 0 100 0 - 9.2-11.5 HB2 PHE 92 - QD1 LEU 86 far 0 95 0 - 9.7-10.8 HD2 ARG 66 - QD1 LEU 386 far 0 100 0 - 9.8-12.4 Violated in 20 structures by 0.94 A. Peak 3061 from c13no.peaks (3.23, 0.67, 25.37 ppm; 3.65 A): 0 out of 2 assignments used, quality = 0.00: HA LEU 73 - QD1 LEU 86 far 0 100 0 - 7.1-9.1 HD2 ARG 70 - QD1 LEU 86 far 0 100 0 - 9.7-12.7 Violated in 20 structures by 4.79 A. Peak 3062 from c13no.peaks (3.68, 0.67, 25.37 ppm; 3.66 A): 1 out of 1 assignment used, quality = 0.85: HA MET 83 + QD1 LEU 86 OK 85 90 98 96 1.8-2.6 2976/2.1=65, 2975/2.1=53...(5) Violated in 1 structures by 0.01 A. Peak 3063 from c13no.peaks (1.77, 1.34, 41.68 ppm; 3.07 A): 1 out of 6 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 - 5.5-6.4 QE MET 83 - HB3 LEU 86 far 0 100 0 - 5.6-6.2 HG2 ARG 78 - HB3 LEU 86 far 0 100 0 - 9.0-10.9 QB ARG 48 - HB3 LEU 86 far 0 97 0 - 9.2-13.5 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 4 assignments used, quality = 0.95: HG LEU 86 + HB3 LEU 86 OK 95 95 100 100 2.3-2.9 3.0=100 HG LEU 87 - HB3 LEU 86 far 5 97 5 - 3.2-5.9 HG LEU 84 - HB3 LEU 86 far 0 100 0 - 6.9-7.8 HG3 PRO 112 - HB3 LEU 86 far 0 100 0 - 8.9-11.0 Violated in 0 structures by 0.00 A. Peak 3065 from c13no.peaks (-0.66, 1.34, 41.68 ppm; 4.58 A increased from 4.07 A): 1 out of 1 assignment used, quality = 0.53: QD2 LEU 73 + HB3 LEU 86 OK 53 83 93 69 4.0-4.6 1788/1108=46, 3066/3.0=43 Violated in 4 structures by 0.07 A. Peak 3066 from c13no.peaks (-0.64, 1.81, 27.63 ppm; 5.24 A increased from 4.41 A): 1 out of 1 assignment used, quality = 0.78: QD2 LEU 73 + HG LEU 86 OK 78 100 85 92 3.8-5.2 3065/3.0=64...(3) Violated in 0 structures by 0.00 A. Peak 3067 from c13no.peaks (-0.64, 0.74, 25.37 ppm; 3.47 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 73 + QD1 LEU 84 OK 99 100 100 99 1.9-3.0 2.1/8312=84, 1932=37...(15) Violated in 0 structures by 0.00 A. Peak 3068 from c13no.peaks (-0.64, 0.67, 25.37 ppm; 2.98 A): 0 out of 1 assignment used, quality = 0.00: QD2 LEU 73 - QD1 LEU 86 far 0 100 0 - 3.2-4.6 Violated in 20 structures by 1.41 A. Peak 3070 from c13no.peaks (1.36, 1.76, 41.68 ppm; 3.12 A): 1 out of 4 assignments used, quality = 0.73: HB3 LEU 86 + HB2 LEU 86 OK 73 73 100 100 1.8-1.8 1.8=100 HB3 LEU 89 - HB2 LEU 86 far 0 60 0 - 4.7-7.0 HB3 LEU 65 - HB2 LEU 86 far 0 95 0 - 8.7-10.8 Violated in 0 structures by 0.00 A. Peak 3071 from c13no.peaks (7.19, 1.34, 41.68 ppm; 4.00 A): 1 out of 2 assignments used, quality = 1.00: H LEU 86 + HB3 LEU 86 OK 100 100 100 100 2.0-2.8 4.0=99, 3073/1.8=76...(15) HZ PHE 47 - HB3 LEU 86 far 0 95 0 - 6.6-8.1 Violated in 0 structures by 0.00 A. Peak 3072 from c13no.peaks (7.39, 1.34, 41.68 ppm; 4.79 A): 0 out of 3 assignments used, quality = 0.00: HH2 TRP 72 - HB3 LEU 86 far 0 97 0 - 6.0-7.2 QE PHE 47 - HB3 LEU 86 far 0 87 0 - 7.0-8.2 HZ2 TRP 72 - HB3 LEU 86 far 0 78 0 - 7.9-9.2 Violated in 20 structures by 1.21 A. Peak 3073 from c13no.peaks (7.20, 1.76, 41.68 ppm; 3.93 A): 1 out of 2 assignments used, quality = 0.97: H LEU 86 + HB2 LEU 86 OK 97 97 100 100 3.3-3.6 4.0=94, 1096/1.8=80...(14) HZ PHE 47 - HB2 LEU 86 far 0 83 0 - 7.0-7.9 Violated in 0 structures by 0.00 A. Peak 3074 from c13no.peaks (7.38, 1.76, 41.68 ppm; 5.00 A): 0 out of 3 assignments used, quality = 0.00: HH2 TRP 72 - HB2 LEU 86 far 0 85 0 - 5.9-7.4 QE PHE 47 - HB2 LEU 86 far 0 97 0 - 7.3-8.3 HZ2 TRP 72 - HB2 LEU 86 far 0 93 0 - 8.0-9.5 Violated in 20 structures by 1.67 A. Peak 3075 from c13no.peaks (7.19, 1.81, 27.63 ppm; 3.52 A): 1 out of 2 assignments used, quality = 0.82: H LEU 86 + HG LEU 86 OK 82 100 83 100 2.0-4.0 1095=76, 3077/2.1=65...(12) HZ PHE 47 - HG LEU 86 far 0 95 0 - 6.0-9.2 Violated in 1 structures by 0.02 A. Peak 3076 from c13no.peaks (7.57, 1.81, 27.63 ppm; 4.46 A): 1 out of 1 assignment used, quality = 0.85: H LEU 87 + HG LEU 86 OK 85 100 85 100 2.1-4.0 359/3075=75, 1105/2.1=71...(7) Violated in 0 structures by 0.00 A. Peak 3077 from c13no.peaks (7.19, 0.89, 23.10 ppm; 3.61 A): 1 out of 3 assignments used, quality = 0.95: H LEU 86 + QD2 LEU 86 OK 95 100 95 100 2.3-2.8 1098=98, 1095/2.1=75...(13) HZ PHE 47 - QD2 LEU 86 far 0 95 0 - 4.7-8.4 HD1 TRP 72 - QD2 LEU 86 far 0 90 0 - 8.1-13.2 Violated in 2 structures by 0.05 A. Peak 3078 from c13no.peaks (7.38, 0.89, 23.10 ppm; 4.06 A): 0 out of 6 assignments used, quality = 0.00: H ARG 103 - QD2 LEU 122 poor 14 54 25 - 3.4-5.8 HH2 TRP 72 - QD2 LEU 86 far 0 85 0 - 4.2-8.5 H ILE 100 - QD2 LEU 122 far 0 63 0 - 4.3-9.0 QE PHE 47 - QD2 LEU 86 far 0 97 0 - 5.1-8.4 HZ2 TRP 72 - QD2 LEU 86 far 0 93 0 - 5.4-10.3 H GLU 67 - QD2 LEU 86 far 0 98 0 - 9.7-11.6 Violated in 14 structures by 0.59 A. Peak 3079 from c13no.peaks (8.00, 0.89, 23.10 ppm; 3.48 A): 0 out of 4 assignments used, quality = 0.00: H ARG 124 - QD2 LEU 122 far 0 78 0 - 3.7-5.6 H LEU 73 - QD2 LEU 86 far 0 97 0 - 6.3-10.6 H ARG 78 - QD2 LEU 86 far 0 73 0 - 7.4-10.0 H ARG 108 - QD2 LEU 122 far 0 68 0 - 7.7-10.5 Violated in 20 structures by 1.54 A. Peak 3080 from c13no.peaks (7.19, 0.67, 25.37 ppm; 3.74 A): 1 out of 3 assignments used, quality = 0.95: H LEU 86 + QD1 LEU 86 OK 95 100 95 100 1.8-3.9 1099=82, 1095/2.1=79...(14) HZ PHE 47 - QD1 LEU 86 far 0 95 0 - 6.8-8.5 HD1 TRP 72 - QD1 LEU 86 far 0 90 0 - 9.5-11.8 Violated in 4 structures by 0.04 A. Peak 3081 from c13no.peaks (7.36, 0.67, 25.37 ppm; 4.64 A): 0 out of 3 assignments used, quality = 0.00: HZ2 TRP 72 - QD1 LEU 86 far 0 98 0 - 6.1-8.7 QE PHE 47 - QD1 LEU 86 far 0 95 0 - 6.8-8.5 H TRP 72 - QD1 LEU 86 far 0 97 0 - 9.4-11.0 Violated in 20 structures by 2.38 A. Peak 3082 from c13no.peaks (7.57, 0.67, 25.37 ppm; 4.89 A): 1 out of 1 assignment used, quality = 1.00: H LEU 87 + QD1 LEU 86 OK 100 100 100 100 3.5-4.7 3076/2.1=84, 1105/2.1=83...(6) Violated in 0 structures by 0.00 A. Peak 3083 from c13no.peaks (7.57, 1.34, 41.68 ppm; 4.45 A): 1 out of 1 assignment used, quality = 1.00: H LEU 87 + HB3 LEU 86 OK 100 100 100 100 2.2-3.0 4.3=100 Violated in 0 structures by 0.00 A. Peak 3084 from c13no.peaks (7.57, 1.76, 41.68 ppm; 4.18 A): 1 out of 1 assignment used, quality = 1.00: H LEU 87 + HB2 LEU 86 OK 100 100 100 100 2.6-4.0 4.3=90, 1108/1.8=80...(8) Violated in 1 structures by 0.00 A. Peak 3085 from c13no.peaks (7.36, 4.19, 58.51 ppm; 3.50 A): 1 out of 3 assignments used, quality = 0.69: H ARG 103 + HA ARG 103 OK 69 69 100 100 2.8-2.9 3.0=100 H ILE 100 - HA ARG 103 far 0 67 0 - 7.2-7.8 QE PHE 47 - HA LEU 86 far 0 95 0 - 7.6-8.0 Violated in 0 structures by 0.00 A. Peak 3086 from c13no.peaks (7.19, 4.19, 58.51 ppm; 4.11 A): 1 out of 2 assignments used, quality = 1.00: H LEU 86 + HA LEU 86 OK 100 100 100 100 2.8-2.9 3.0=100 HZ PHE 47 - HA LEU 86 far 0 95 0 - 7.1-7.6 Violated in 0 structures by 0.00 A. Peak 3087 from c13no.peaks (7.77, 4.19, 58.51 ppm; 4.37 A): 1 out of 1 assignment used, quality = 0.63: H GLU 90 + HA LEU 86 OK 63 73 90 95 3.7-4.4 408=69, 412/3088=49...(4) Violated in 5 structures by 0.06 A. Peak 3088 from c13no.peaks (8.52, 4.19, 58.51 ppm; 4.40 A): 1 out of 3 assignments used, quality = 0.91: H LEU 89 + HA LEU 86 OK 91 97 100 95 3.6-4.1 366/3.6=53, 404/408=51...(5) H GLY 127 - HA ARG 103 far 3 34 8 - 4.0-15.8 H GLN 101 - HA ARG 103 far 0 47 0 - 6.7-7.0 Violated in 0 structures by 0.00 A. Peak 3089 from c13no.peaks (7.12, 1.00, 24.39 ppm; 3.75 A): 1 out of 2 assignments used, quality = 0.77: HZ3 TRP 72 + QD2 LEU 87 OK 77 78 100 99 2.1-2.7 2.4/204=75, 215=42...(12) HE3 TRP 72 - QD2 LEU 87 far 2 99 3 - 3.8-4.7 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 3 assignments used, quality = 1.00: HH2 TRP 72 + QD2 LEU 87 OK 100 100 100 100 1.8-2.6 204=100, 2.4/3089=50...(9) QE PHE 47 - QD2 LEU 87 far 0 65 0 - 3.6-4.5 H GLU 67 - QD2 LEU 87 far 0 99 0 - 8.5-9.4 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 2.0-3.1 1106=89, 1104/2.1=68...(12) Violated in 0 structures by 0.00 A. Peak 3092 from c13no.peaks (7.74, 1.00, 24.39 ppm; 4.96 A): 1 out of 1 assignment used, quality = 0.83: H GLU 90 + QD2 LEU 87 OK 83 100 95 88 4.6-5.0 407/847=75, 405/3093=50 Violated in 4 structures by 0.03 A. Peak 3093 from c13no.peaks (8.97, 1.00, 24.39 ppm; 4.65 A increased from 4.37 A): 1 out of 1 assignment used, quality = 0.97: H VAL 88 + QD2 LEU 87 OK 97 97 100 100 4.2-4.4 1123/2.1=87, 3.6/847=80...(11) Violated in 0 structures by 0.00 A. Peak 3094 from c13no.peaks (7.14, 0.74, 27.63 ppm; 4.69 A increased from 4.42 A): 1 out of 1 assignment used, quality = 0.57: HE3 TRP 72 + QD1 LEU 87 OK 57 57 100 99 2.9-4.8 8228/2.1=79, ~3089=59...(11) Violated in 2 structures by 0.01 A. Peak 3095 from c13no.peaks (7.39, 0.74, 27.63 ppm; 4.89 A increased from 4.35 A): 2 out of 4 assignments used, quality = 0.99: HH2 TRP 72 + QD1 LEU 87 OK 97 97 100 100 2.6-4.8 204/2.1=97, 203/2.1=87...(12) QE PHE 47 + QD1 LEU 87 OK 69 85 83 99 3.8-5.1 2.2/8274=73, ~3099=53...(11) HZ2 TRP 72 - QD1 LEU 87 far 8 76 10 - 3.5-6.1 H GLU 67 - QD1 LEU 87 far 0 100 0 - 6.7-7.7 Violated in 0 structures by 0.00 A. Peak 3096 from c13no.peaks (7.57, 0.74, 27.63 ppm; 3.82 A): 1 out of 2 assignments used, quality = 1.00: H LEU 87 + QD1 LEU 87 OK 100 100 100 100 1.7-1.9 1104=99, 1106/2.1=73...(14) H ARG 46 - QD1 LEU 87 far 0 60 0 - 9.0-11.8 Violated in 0 structures by 0.00 A. Peak 3097 from c13no.peaks (8.03, 0.74, 27.63 ppm; 4.69 A): 1 out of 3 assignments used, quality = 0.86: H LEU 84 + QD1 LEU 87 OK 86 89 98 100 3.3-3.6 3.0/3123=87...(16) H ARG 78 - QD1 LEU 87 far 0 100 0 - 7.1-7.9 H CYS 49 - QD1 LEU 87 far 0 100 0 - 9.2-11.4 Violated in 1 structures by 0.01 A. Peak 3098 from c13no.peaks (8.97, 0.74, 27.63 ppm; 4.57 A): 1 out of 1 assignment used, quality = 0.97: H VAL 88 + QD1 LEU 87 OK 97 97 100 100 2.9-3.5 1123=97, 364/1104=75...(14) Violated in 0 structures by 0.00 A. Peak 3099 from c13no.peaks (7.20, 1.81, 26.98 ppm; 4.88 A increased from 4.34 A): 1 out of 3 assignments used, quality = 0.83: HZ PHE 47 + HG LEU 87 OK 83 92 93 97 4.1-4.9 290/3.0=74, 3103/3.0=65...(6) H LEU 86 - HG LEU 87 far 10 100 10 - 3.9-6.3 HD1 TRP 72 - HG LEU 87 far 0 87 0 - 7.1-7.7 Violated in 4 structures by 0.04 A. Peak 3100 from c13no.peaks (7.57, 1.81, 26.98 ppm; 4.05 A increased from 3.81 A): 1 out of 1 assignment used, quality = 1.00: H LEU 87 + HG LEU 87 OK 100 100 100 100 2.1-4.0 1104/2.1=83, 1106/2.1=79...(11) Violated in 0 structures by 0.00 A. Peak 3101 from c13no.peaks (7.82, 1.81, 26.98 ppm; 5.00 A): 0 out of 0 assignments used, quality = 0.00: Peak 3102 from c13no.peaks (8.97, 1.81, 26.98 ppm; 5.00 A): 1 out of 1 assignment used, quality = 0.97: H VAL 88 + HG LEU 87 OK 97 97 100 100 3.8-5.1 1123/2.1=92, 1119/3.0=84...(9) Violated in 2 structures by 0.00 A. Peak 3103 from c13no.peaks (7.20, 1.69, 42.26 ppm; 4.97 A): 1 out of 3 assignments used, quality = 0.92: HZ PHE 47 + HB3 LEU 87 OK 92 92 100 100 1.9-2.6 290/1.8=89, 3099/3.0=69...(7) H LEU 86 - HB3 LEU 87 far 0 100 0 - 6.0-6.4 HD1 TRP 72 - HB3 LEU 87 far 0 87 0 - 8.4-9.1 Violated in 0 structures by 0.00 A. Peak 3104 from c13no.peaks (8.96, 1.69, 42.26 ppm; 4.48 A): 1 out of 1 assignment used, quality = 1.00: H VAL 88 + HB3 LEU 87 OK 100 100 100 100 3.3-3.8 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 = 0.87: HZ PHE 47 + HB2 LEU 87 OK 78 78 100 99 2.7-3.7 3103/1.8=74, 290=72...(7) H LEU 86 + HB2 LEU 87 OK 40 96 43 99 4.6-5.3 363/1110=83, 1097/3.1=60...(6) HD1 TRP 72 - HB2 LEU 87 far 0 71 0 - 9.0-10.0 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 2.4-2.8 3.9=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 2.1-2.6 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 3.6-3.6 3.9=100 Violated in 0 structures by 0.00 A. Peak 3109 from c13no.peaks (0.74, 1.00, 24.39 ppm; 2.60 A): 1 out of 6 assignments used, quality = 1.00: QD1 LEU 87 + QD2 LEU 87 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 LEU 84 - QD2 LEU 87 far 0 100 0 - 4.6-5.1 QD1 LEU 65 - QD2 LEU 87 far 0 96 0 - 5.7-6.7 QD2 LEU 89 - QD2 LEU 87 far 0 100 0 - 6.3-7.1 QD2 LEU 45 - QD2 LEU 87 far 0 96 0 - 7.9-11.1 Violated in 0 structures by 0.00 A. Peak 3110 from c13no.peaks (0.27, 1.00, 24.39 ppm; 3.91 A increased from 3.13 A): 2 out of 5 assignments used, quality = 0.86: QD1 LEU 73 + QD2 LEU 87 OK 79 99 80 100 3.3-4.7 3115/2.1=91, 2.1/3134=82...(22) ?HB3 LEU 73 + QD2 LEU 87 OK 34 39 98 89 3.1-3.9 206/204=63, 195/192=39...(6) HB3 ARG 44 - QD2 LEU 87 far 0 81 0 - 6.0-8.7 QD2 LEU 62 - QD2 LEU 87 far 0 96 0 - 8.1-9.4 QD2 LEU 62 - QD2 LEU 387 far 0 96 0 - 9.8-10.8 Violated in 0 structures by 0.00 A. Peak 3111 from c13no.peaks (1.80, 1.00, 24.39 ppm; 3.04 A): 1 out of 7 assignments used, quality = 1.00: HG LEU 87 + QD2 LEU 87 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 86 - QD2 LEU 87 far 7 100 8 - 1.8-4.9 QB ARG 48 - QD2 LEU 87 far 0 81 0 - 5.2-9.1 HG LEU 84 - QD2 LEU 87 far 0 92 0 - 6.1-7.1 HG3 PRO 112 - QD2 LEU 87 far 0 87 0 - 8.7-10.7 HB3 GLU 41 - QD2 LEU 87 far 0 99 0 - 8.8-11.6 HB3 ARG 74 - QD2 LEU 87 far 0 99 0 - 9.0-9.9 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 2 assignments used, quality = 1.00: HB2 LEU 87 + QD2 LEU 87 OK 100 100 100 100 3.1-3.2 3.1=100 HB VAL 88 - QD2 LEU 87 far 0 100 0 - 6.1-6.9 Violated in 0 structures by 0.00 A. Peak 3114 from c13no.peaks (1.76, 1.00, 24.39 ppm; 3.85 A increased from 3.08 A): 1 out of 9 assignments used, quality = 0.55: HB2 LEU 86 + QD2 LEU 87 OK 55 98 85 66 2.3-3.9 3084/1106=44...(3) QE MET 83 - QD2 LEU 87 far 0 87 0 - 4.5-5.4 QB ARG 48 - QD2 LEU 87 far 0 65 0 - 5.2-9.1 QB LEU 84 - QD2 LEU 87 far 0 100 0 - 5.5-6.0 HG LEU 89 - QD2 LEU 87 far 0 73 0 - 5.6-7.9 HG2 ARG 78 - QD2 LEU 87 far 0 95 0 - 8.1-9.9 HG2 ARG 70 - QD2 LEU 87 far 0 97 0 - 8.2-9.0 QD LYS 80 - QD2 LEU 87 far 0 93 0 - 8.9-10.7 Violated in 9 structures by 0.11 A. Peak 3115 from c13no.peaks (0.27, 0.74, 27.63 ppm; 2.92 A): 1 out of 5 assignments used, quality = 0.96: QD1 LEU 73 + QD1 LEU 87 OK 96 99 98 99 1.7-3.0 2.1/3133=41, 1918=33...(27) ?HB3 LEU 73 - QD1 LEU 87 far 4 39 10 - 1.9-4.2 HB3 ARG 44 - QD1 LEU 87 far 0 81 0 - 5.0-10.0 QD2 LEU 62 - QD1 LEU 87 far 0 96 0 - 7.1-8.5 QD2 LEU 62 - QD1 LEU 387 far 0 96 0 - 8.6-10.2 Violated in 2 structures by 0.02 A. Peak 3116 from c13no.peaks (1.00, 0.74, 27.63 ppm; 2.91 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 87 + QD1 LEU 87 OK 100 100 100 100 1.9-2.1 2.1=100 ?HB3 LEU 73 - QD1 LEU 87 far 10 100 10 - 1.9-4.2 HG LEU 65 - QD1 LEU 87 far 0 63 0 - 5.8-8.6 Violated in 0 structures by 0.00 A. Peak 3117 from c13no.peaks (1.76, 0.74, 27.63 ppm; 3.70 A increased from 3.12 A): 2 out of 11 assignments used, quality = 0.96: QB LEU 84 + QD1 LEU 87 OK 87 100 88 99 3.3-3.8 2.5/3123=69...(14) QE MET 83 + QD1 LEU 87 OK 72 87 88 95 3.3-3.9 1635/3115=52...(10) HB2 LEU 86 - QD1 LEU 87 far 5 98 5 - 3.3-4.4 QB ARG 48 - QD1 LEU 87 far 0 65 0 - 5.9-10.3 HG2 ARG 70 - QD1 LEU 87 far 0 97 0 - 6.2-7.1 HG LEU 89 - QD1 LEU 87 far 0 73 0 - 6.5-8.7 QD LYS 80 - QD1 LEU 87 far 0 93 0 - 6.7-8.4 HG2 ARG 78 - QD1 LEU 87 far 0 95 0 - 7.5-9.1 HB2 LEU 45 - QD1 LEU 87 far 0 100 0 - 9.4-12.7 HB2 LEU 62 - QD1 LEU 87 far 0 100 0 - 9.7-10.6 Violated in 2 structures by 0.01 A. Peak 3121 from c13no.peaks (1.80, 0.74, 27.63 ppm; 3.09 A): 1 out of 7 assignments used, quality = 1.00: HG LEU 87 + QD1 LEU 87 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 86 - QD1 LEU 87 far 2 100 3 - 1.9-5.3 HG LEU 84 - QD1 LEU 87 far 0 92 0 - 3.6-4.5 QB ARG 48 - QD1 LEU 87 far 0 81 0 - 5.9-10.3 HB3 ARG 74 - QD1 LEU 87 far 0 99 0 - 7.5-8.5 HG3 PRO 112 - QD1 LEU 87 far 0 87 0 - 7.7-10.1 HB3 GLU 41 - QD1 LEU 87 far 0 99 0 - 8.4-12.8 Violated in 0 structures by 0.00 A. Peak 3122 from c13no.peaks (2.33, 0.74, 27.63 ppm; 3.47 A): 1 out of 3 assignments used, quality = 0.99: HB2 LEU 87 + QD1 LEU 87 OK 99 99 100 100 2.0-2.1 3.1=100 HB VAL 88 - QD1 LEU 87 far 0 97 0 - 4.7-5.9 HG2 GLU 41 - QD1 LEU 87 far 0 89 0 - 9.6-13.3 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 3 assignments used, quality = 0.99: HA LEU 84 + QD1 LEU 87 OK 99 100 100 99 1.7-1.9 318=49, 3128/2.1=39...(13) HA LEU 62 - QD1 LEU 87 far 0 81 0 - 7.7-8.4 HA LEU 45 - QD1 LEU 87 far 0 100 0 - 8.5-12.1 Violated in 0 structures by 0.00 A. Peak 3124 from c13no.peaks (3.76, 1.00, 24.39 ppm; 4.58 A increased from 4.07 A): 1 out of 3 assignments used, quality = 0.92: HA LEU 84 + QD2 LEU 87 OK 92 100 93 100 4.2-4.7 3123/2.1=96, 3128/2.1=74...(13) HA LEU 62 - QD2 LEU 87 far 0 81 0 - 8.3-8.8 HA LEU 45 - QD2 LEU 87 far 0 100 0 - 8.7-10.8 Violated in 3 structures by 0.03 A. Peak 3125 from c13no.peaks (0.27, 1.81, 26.98 ppm; 4.51 A): 2 out of 4 assignments used, quality = 0.97: QD1 LEU 73 + HG LEU 87 OK 97 99 98 100 2.0-4.4 3115/2.1=99, 2.1/3132=74...(21) ?HB3 LEU 73 + HG LEU 87 OK 26 39 95 71 2.9-4.2 206/203=50, 3110/2.1=29 HB3 ARG 44 - HG LEU 87 far 0 81 0 - 6.8-9.8 QD2 LEU 62 - HG LEU 87 far 0 96 0 - 9.1-10.7 Violated in 0 structures by 0.00 A. Peak 3126 from c13no.peaks (0.74, 1.81, 26.98 ppm; 3.17 A): 2 out of 6 assignments used, quality = 1.00: QD1 LEU 87 + HG LEU 87 OK 100 100 100 100 2.1-2.1 2.1=100 ?HB3 LEU 73 + HG LEU 87 OK 22 95 73 31 2.9-4.2 205/203=15, 1932/3132=12 QD1 LEU 84 - HG LEU 87 far 0 100 0 - 3.7-4.5 QD1 LEU 65 - HG LEU 87 far 0 96 0 - 6.5-7.6 QD2 LEU 89 - HG LEU 87 far 0 100 0 - 8.1-9.6 QD2 LEU 45 - HG LEU 87 far 0 96 0 - 9.6-12.6 Violated in 0 structures by 0.00 A. Peak 3127 from c13no.peaks (1.00, 1.81, 26.98 ppm; 3.74 A): 2 out of 3 assignments used, quality = 1.00: QD2 LEU 87 + HG LEU 87 OK 100 100 100 100 2.1-2.1 2.1=100 ?HB3 LEU 73 + HG LEU 87 OK 59 100 75 79 2.9-4.2 1933/2.1=54...(3) HG LEU 65 - HG LEU 87 far 0 63 0 - 6.4-9.9 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 3 assignments used, quality = 1.00: HA LEU 84 + HG LEU 87 OK 100 100 100 100 2.9-4.3 3123/2.1=93, 3124/2.1=72...(12) HA LYS 80 - HG LEU 87 far 0 73 0 - 7.4-8.8 HA LEU 62 - HG LEU 87 far 0 92 0 - 9.3-10.0 Violated in 0 structures by 0.00 A. Peak 3129 from c13no.peaks (1.72, 2.33, 42.26 ppm; 3.48 A): 0 out of 4 assignments used, quality = 0.00: HG LEU 89 - HB2 LEU 87 far 0 97 0 - 6.8-9.4 HG2 ARG 70 - HB2 LEU 87 far 0 73 0 - 7.7-9.3 QD LYS 80 - HB2 LEU 87 far 0 81 0 - 9.2-11.3 Violated in 20 structures by 1.88 A. Peak 3130 from c13no.peaks (0.28, 2.33, 42.26 ppm; 5.21 A): 1 out of 5 assignments used, quality = 0.85: QD1 LEU 73 + HB2 LEU 87 OK 85 100 85 100 3.3-5.4 3115/3.1=96, ~3134=64...(24) ?HB3 LEU 73 - HB2 LEU 87 far 2 39 5 - 5.2-6.6 QD2 LEU 62 - HB2 LEU 87 far 0 99 0 - 7.1-8.5 HB3 ARG 44 - HB2 LEU 87 far 0 92 0 - 8.0-11.1 QD2 LEU 62 - HB2 LEU 387 far 0 99 0 - 9.2-10.5 Violated in 2 structures by 0.01 A. Peak 3131 from c13no.peaks (3.77, 2.33, 42.26 ppm; 4.41 A): 1 out of 4 assignments used, quality = 0.97: HA LEU 84 + HB2 LEU 87 OK 97 97 100 100 2.7-3.4 3123/3.1=69, 3128/3.0=59...(12) HA ARG 66 - HB2 LEU 87 lone 4 65 65 11 3.9-4.8 8248/3001=10 HA LEU 62 - HB2 LEU 87 far 0 99 0 - 7.0-7.7 HA LYS 80 - HB2 LEU 87 far 0 89 0 - 7.6-8.5 Violated in 0 structures by 0.00 A. Peak 3132 from c13no.peaks (-0.64, 1.81, 26.98 ppm; 4.52 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + HG LEU 87 OK 100 100 100 100 2.1-3.4 3134/2.1=94, 3133/2.1=89...(18) Violated in 0 structures by 0.00 A. Peak 3133 from c13no.peaks (-0.64, 0.74, 27.63 ppm; 3.77 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + QD1 LEU 87 OK 100 100 100 100 1.6-1.9 2.1/3115=88, 3134/2.1=78...(28) Violated in 0 structures by 0.00 A. Peak 3134 from c13no.peaks (-0.64, 1.00, 24.39 ppm; 3.40 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + QD2 LEU 87 OK 100 100 100 100 2.1-3.2 3133/2.1=57, 3.1/8229=43...(22) Violated in 0 structures by 0.00 A. Peak 3135 from c13no.peaks (0.91, 2.32, 32.08 ppm; 3.51 A): 1 out of 8 assignments used, quality = 1.00: QG1 VAL 88 + HB VAL 88 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 86 - HB VAL 88 far 0 83 0 - 5.8-7.9 QG2 ILE 100 - HB2 PRO 126 far 0 89 0 - 6.9-11.6 QD2 LEU 118 - HB2 PRO 126 far 0 92 0 - 7.5-17.2 QG1 VAL 88 - HB VAL 388 far 0 100 0 - 8.0-8.9 QD1 LEU 118 - HB2 PRO 126 far 0 68 0 - 8.7-18.1 QD1 LEU 93 - HB VAL 88 far 0 71 0 - 9.0-10.3 Violated in 0 structures by 0.00 A. Peak 3136 from c13no.peaks (1.12, 0.91, 21.81 ppm; 2.86 A): 1 out of 6 assignments used, quality = 1.00: QG2 VAL 88 + QG1 VAL 88 OK 100 100 100 100 2.0-2.1 2.1=100 QG2 VAL 88 - QG1 VAL 388 far 0 100 0 - 6.4-7.5 QG1 VAL 119 - QG1 VAL 88 far 0 76 0 - 7.7-8.8 QG1 VAL 119 - QG1 VAL 388 far 0 76 0 - 9.7-11.9 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 6 assignments used, quality = 1.00: QG1 VAL 88 + QG2 VAL 88 OK 100 100 100 100 2.0-2.1 2.1=100 QD2 LEU 86 - QG2 VAL 88 far 0 83 0 - 4.7-6.2 QG1 VAL 88 - QG2 VAL 388 far 0 100 0 - 6.4-7.5 QD1 LEU 93 - QG2 VAL 88 far 0 71 0 - 8.0-9.3 QG2 VAL 77 - QG2 VAL 88 far 0 73 0 - 9.1-10.1 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 6 assignments used, quality = 0.00: HB2 LEU 62 - HA VAL 88 far 0 87 0 - 5.3-6.5 QB LEU 84 - HA VAL 88 far 0 81 0 - 5.7-6.9 HG LEU 89 - HA VAL 88 far 0 100 0 - 6.2-7.9 HB2 LEU 86 - HA VAL 88 far 0 57 0 - 7.6-8.5 HG2 ARG 70 - HA VAL 88 far 0 97 0 - 9.7-12.1 Violated in 20 structures by 0.67 A. Peak 3139 from c13no.peaks (1.88, 3.72, 67.96 ppm; 5.50 A increased from 4.67 A): 3 out of 5 assignments used, quality = 0.91: QB ARG 66 + HA VAL 88 OK 68 85 80 100 4.4-5.6 8199/3.2=87, 2425/676=79...(19) QB ALA 61 + HA VAL 88 OK 59 95 78 80 4.9-5.9 1597/3140=58...(3) HB3 PRO 112 + HA VAL 88 OK 34 63 55 100 5.1-6.0 ~3794=65, ~3789=58...(11) HB2 LYS 80 - HA VAL 88 far 0 99 0 - 9.7-11.7 QB ARG 66 - HA VAL 388 far 0 85 0 - 9.8-12.5 Violated in 0 structures by 0.00 A. Peak 3140 from c13no.peaks (0.59, 3.72, 67.96 ppm; 4.87 A): 1 out of 3 assignments used, quality = 0.96: QD2 LEU 65 + HA VAL 88 OK 96 97 100 100 3.4-4.6 319/95=66, ~8282=53...(10) HG2 ARG 44 - HA VAL 88 far 0 89 0 - 8.7-11.8 Violated in 0 structures by 0.00 A. Peak 3141 from c13no.peaks (0.30, 3.72, 67.96 ppm; 5.50 A increased from 5.12 A): 1 out of 4 assignments used, quality = 0.82: QD2 LEU 62 + HA VAL 88 OK 82 97 85 100 4.3-5.6 2262/3.2=94, 3148/676=81...(8) QD1 LEU 73 - HA VAL 88 far 0 90 0 - 6.5-8.3 QD2 LEU 62 - HA VAL 388 far 0 97 0 - 6.6-7.8 Violated in 7 structures by 0.04 A. Peak 3142 from c13no.peaks (2.32, 1.11, 24.39 ppm; 2.97 A): 1 out of 3 assignments used, quality = 1.00: HB VAL 88 + QG2 VAL 88 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 87 - QG2 VAL 88 far 0 100 0 - 3.1-3.4 HB VAL 88 - QG2 VAL 388 far 0 100 0 - 8.6-10.1 Violated in 0 structures by 0.00 A. Peak 3143 from c13no.peaks (2.33, 0.91, 21.81 ppm; 2.92 A): 1 out of 5 assignments used, quality = 0.99: HB VAL 88 + QG1 VAL 88 OK 99 99 100 100 2.1-2.1 2.1=100 HB2 LEU 87 - QG1 VAL 88 far 0 100 0 - 5.2-5.5 HB VAL 88 - QG1 VAL 388 far 0 99 0 - 8.0-8.9 HG3 GLU 60 - QG1 VAL 388 far 0 73 0 - 8.4-10.8 HG3 GLU 60 - QG1 VAL 88 far 0 73 0 - 8.5-10.2 Violated in 0 structures by 0.00 A. Peak 3144 from c13no.peaks (1.60, 1.11, 24.39 ppm; 4.41 A increased from 3.52 A): 1 out of 9 assignments used, quality = 0.94: QG ARG 66 + QG2 VAL 88 OK 94 99 95 100 3.5-4.5 2.1/3145=96, 2411=95...(12) QG ARG 48 - QG2 VAL 88 far 0 85 0 - 7.2-9.6 QG ARG 66 - QG2 VAL 388 far 0 99 0 - 7.3-8.9 QB ALA 43 - QG2 VAL 88 far 0 97 0 - 7.3-9.5 QB ALA 95 - QG2 VAL 88 far 0 95 0 - 7.5-8.8 HG2 LYS 80 - QG2 VAL 88 far 0 76 0 - 7.8-9.5 QG ARG 74 - QG2 VAL 88 far 0 95 0 - 9.6-10.5 QB ALA 95 - QG2 VAL 388 far 0 95 0 - 9.7-11.2 Violated in 5 structures by 0.02 A. Peak 3145 from c13no.peaks (1.85, 1.11, 24.39 ppm; 3.18 A): 1 out of 8 assignments used, quality = 0.94: QB ARG 66 + QG2 VAL 88 OK 94 95 100 99 1.9-3.0 2.5/8234=60, 2425=57...(13) HG LEU 84 - QG2 VAL 88 far 5 60 8 - 3.0-5.8 HG3 PRO 112 - QG2 VAL 88 far 0 68 0 - 3.3-6.5 HG2 GLN 91 - QG2 VAL 88 far 0 97 0 - 5.6-8.0 HG3 PRO 112 - QG2 VAL 388 far 0 68 0 - 5.7-7.7 HB2 LYS 80 - QG2 VAL 88 far 0 71 0 - 5.9-7.5 QB ARG 66 - QG2 VAL 388 far 0 95 0 - 6.9-8.6 HB2 LYS 80 - QG2 VAL 388 far 0 71 0 - 9.7-13.4 Violated in 0 structures by 0.00 A. Peak 3146 from c13no.peaks (1.97, 0.91, 21.81 ppm; 4.00 A increased from 3.20 A): 1 out of 11 assignments used, quality = 0.74: HB2 LEU 65 + QG1 VAL 88 OK 74 78 95 99 2.2-4.1 1.8/2364=73, 2365=68...(10) QB GLU 76 - QG1 VAL 77 far 0 77 0 - 4.1-5.8 HG LEU 93 - QG1 VAL 88 far 0 63 0 - 6.6-9.4 QG PRO 75 - QG1 VAL 77 far 0 86 0 - 6.7-7.9 HB3 GLU 81 - QG1 VAL 88 far 0 60 0 - 6.9-8.7 QB ARG 70 - QG1 VAL 88 far 0 97 0 - 7.5-8.5 HB3 GLU 81 - QG1 VAL 388 far 0 60 0 - 7.9-11.1 HB2 LEU 65 - QG1 VAL 388 far 0 78 0 - 8.2-10.8 QB ARG 70 - QG1 VAL 77 far 0 97 0 - 8.5-10.2 HB2 PRO 109 - QG1 VAL 88 far 0 78 0 - 8.9-9.8 QG PRO 75 - QG1 VAL 88 far 0 87 0 - 9.1-10.0 Violated in 2 structures by 0.00 A. Peak 3147 from c13no.peaks (1.86, 0.91, 21.81 ppm; 3.19 A): 0 out of 7 assignments used, quality = 0.00: QB ARG 66 - QG1 VAL 88 far 12 100 13 - 2.9-4.2 HG2 GLN 91 - QG1 VAL 88 far 0 87 0 - 4.6-6.8 QB ARG 66 - QG1 VAL 388 far 0 100 0 - 5.9-8.0 HB3 PRO 109 - QG1 VAL 88 far 0 57 0 - 7.7-8.7 HB2 LYS 80 - QG1 VAL 88 far 0 89 0 - 8.1-9.8 HG LEU 96 - QG1 VAL 88 far 0 87 0 - 9.4-11.9 HB2 LYS 80 - QG1 VAL 77 far 0 88 0 - 9.8-10.3 Violated in 19 structures by 0.64 A. Peak 3148 from c13no.peaks (0.29, 1.11, 24.39 ppm; 4.48 A increased from 3.77 A): 1 out of 5 assignments used, quality = 1.00: QD2 LEU 62 + QG2 VAL 88 OK 100 100 100 100 2.9-4.4 8196/2.1=97...(9) QD2 LEU 62 - QG2 VAL 388 far 0 100 0 - 4.7-6.0 QD1 LEU 73 - QG2 VAL 88 far 0 99 0 - 4.8-6.2 HB3 ARG 44 - QG2 VAL 88 far 0 99 0 - 9.6-11.7 Violated in 0 structures by 0.00 A. Peak 3149 from c13no.peaks (2.54, 1.11, 24.39 ppm; 3.54 A): 0 out of 2 assignments used, quality = 0.00: HG2 PRO 112 - QG2 VAL 88 far 0 100 0 - 3.8-5.7 HG2 PRO 112 - QG2 VAL 388 far 0 100 0 - 5.8-8.0 Violated in 20 structures by 1.10 A. Peak 3150 from c13no.peaks (3.10, 1.11, 24.39 ppm; 4.78 A increased from 4.03 A): 1 out of 6 assignments used, quality = 0.96: HD2 ARG 66 + QG2 VAL 88 OK 96 96 100 100 3.5-4.8 3.2/3145=89, 2.5/3144=78...(8) HB2 PHE 92 - QG2 VAL 88 far 0 100 0 - 5.3-6.5 HA CYS 69 - QG2 VAL 88 far 0 92 0 - 5.9-6.9 HD2 ARG 66 - QG2 VAL 388 far 0 96 0 - 6.1-8.3 HE2 LYS 80 - QG2 VAL 88 far 0 83 0 - 8.9-10.4 HB2 PHE 92 - QG2 VAL 388 far 0 100 0 - 9.4-12.1 Violated in 0 structures by 0.00 A. Peak 3151 from c13no.peaks (4.07, 1.11, 24.39 ppm; 3.66 A): 1 out of 7 assignments used, quality = 0.90: HA GLU 85 + QG2 VAL 88 OK 90 100 100 90 1.8-3.1 3032/2.1=60...(4) HA ALA 63 - QG2 VAL 88 far 0 63 0 - 4.1-5.6 HA ALA 63 - QG2 VAL 388 far 0 63 0 - 6.2-7.8 HA LEU 68 - QG2 VAL 88 far 0 99 0 - 6.9-8.4 HA GLU 85 - QG2 VAL 388 far 0 100 0 - 8.6-9.7 HA GLU 114 - QG2 VAL 388 far 0 93 0 - 9.7-12.8 HA ALA 43 - QG2 VAL 88 far 0 68 0 - 10.0-12.4 Violated in 0 structures by 0.00 A. Peak 3152 from c13no.peaks (7.95, 2.32, 32.08 ppm; 4.41 A): 0 out of 5 assignments used, quality = 0.00: H GLY 128 - HB2 PRO 126 far 4 89 5 - 3.5-6.8 H ARG 70 - HB VAL 88 far 0 96 0 - 6.7-9.1 H GLY 121 - HB2 PRO 126 far 0 80 0 - 7.8-16.1 H ALA 115 - HB VAL 88 far 0 100 0 - 8.7-11.1 H VAL 104 - HB2 PRO 126 far 0 80 0 - 8.8-17.9 Violated in 20 structures by 1.15 A. Peak 3153 from c13no.peaks (7.19, 3.72, 67.96 ppm; 3.96 A): 1 out of 2 assignments used, quality = 0.95: HZ PHE 47 + HA VAL 88 OK 95 96 100 100 2.8-3.8 88=91, 2.2/95=67...(9) H LEU 86 - HA VAL 88 far 0 100 0 - 6.7-7.1 Violated in 0 structures by 0.00 A. Peak 3154 from c13no.peaks (7.37, 3.72, 67.96 ppm; 4.25 A): 1 out of 5 assignments used, quality = 1.00: QE PHE 47 + HA VAL 88 OK 100 100 100 100 2.5-3.5 95=96, 2.2/3153=78...(9) H GLU 67 - HA VAL 88 far 0 87 0 - 5.9-7.2 HH2 TRP 72 - HA VAL 88 far 0 63 0 - 7.2-8.9 HZ2 TRP 72 - HA VAL 88 far 0 100 0 - 9.6-11.1 H TRP 72 - HA VAL 88 far 0 73 0 - 9.8-10.5 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 1 assignment used, quality = 0.98: H GLN 91 + HA VAL 88 OK 98 99 100 98 3.5-4.1 1150/3153=64...(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 2 assignments used, quality = 0.96: H LEU 89 + HA VAL 88 OK 96 96 100 100 3.5-3.6 3.6=100 H LEU 68 - HA VAL 88 far 0 99 0 - 6.4-7.1 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 2.7-2.8 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 1 assignment used, quality = 0.91: H PHE 92 + HA VAL 88 OK 91 92 100 99 3.5-4.2 1169/3.2=70, 413/3155=63...(7) 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 3 assignments used, quality = 0.80: H LEU 89 + HB VAL 88 OK 80 81 100 100 2.2-4.2 4.5=92, 3166/2.1=83...(4) H LEU 68 - HB VAL 88 far 0 90 0 - 5.9-9.0 H ALA 116 - HB VAL 88 far 0 76 0 - 9.3-11.2 Violated in 0 structures by 0.00 A. Peak 3160 from c13no.peaks (8.98, 2.32, 32.08 ppm; 3.87 A): 1 out of 1 assignment used, quality = 0.92: H VAL 88 + HB VAL 88 OK 92 92 100 100 2.4-3.1 3.9=94, 3161/2.1=82...(6) Violated in 0 structures by 0.00 A. Peak 3161 from c13no.peaks (8.98, 1.11, 24.39 ppm; 3.32 A): 1 out of 1 assignment used, quality = 0.92: H VAL 88 + QG2 VAL 88 OK 92 92 100 100 1.7-2.4 1121=92, 3.0/676=55...(10) 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 = 0.94: H ARG 66 + QG2 VAL 88 OK 94 97 98 100 2.1-3.9 944=97, 3.0/8234=80...(13) H ARG 66 - QG2 VAL 388 far 0 97 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 3163 from c13no.peaks (8.54, 1.11, 24.39 ppm; 4.23 A): 1 out of 2 assignments used, quality = 0.60: H LEU 89 + QG2 VAL 88 OK 60 60 100 100 2.0-3.9 4.1=100 H LEU 68 - QG2 VAL 88 far 0 73 0 - 4.8-6.3 Violated in 0 structures by 0.00 A. Peak 3164 from c13no.peaks (7.38, 1.11, 24.39 ppm; 4.25 A increased from 4.00 A): 1 out of 5 assignments used, quality = 0.88: QE PHE 47 + QG2 VAL 88 OK 88 98 90 100 3.4-4.4 316=88, 95/3.2=63...(7) H GLU 67 - QG2 VAL 88 far 15 97 15 - 4.2-5.5 HH2 TRP 72 - QG2 VAL 88 far 0 83 0 - 6.9-8.2 HZ2 TRP 72 - QG2 VAL 88 far 0 95 0 - 8.9-10.1 H GLU 67 - QG2 VAL 388 far 0 97 0 - 9.8-11.7 Violated in 3 structures by 0.02 A. Peak 3165 from c13no.peaks (7.23, 1.11, 24.39 ppm; 4.17 A): 0 out of 1 assignment used, quality = 0.00: QD PHE 47 - QG2 VAL 88 far 0 87 0 - 5.0-6.2 Violated in 20 structures by 1.46 A. Peak 3166 from c13no.peaks (8.53, 0.91, 21.81 ppm; 3.89 A): 1 out of 6 assignments used, quality = 0.80: H LEU 89 + QG1 VAL 88 OK 80 81 100 99 2.2-3.4 4.1=86, 1130/2.1=68...(8) H SER 79 - QG1 VAL 77 far 0 95 0 - 5.7-7.4 H LEU 68 - QG1 VAL 88 far 0 90 0 - 6.5-7.2 H ALA 116 - QG1 VAL 88 far 0 76 0 - 7.0-7.5 H ALA 116 - QG1 VAL 388 far 0 76 0 - 8.7-10.3 H LEU 89 - QG1 VAL 388 far 0 81 0 - 9.7-10.2 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=94, 3161/2.1=82...(10) H VAL 88 - QG1 VAL 388 far 0 76 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 3168 from c13no.peaks (3.11, 3.94, 59.00 ppm; 4.00 A): 1 out of 7 assignments used, quality = 0.88: HB2 PHE 92 + HA LEU 89 OK 88 100 100 88 2.0-3.0 3185/856=54, 2.5/3192=46...(4) HE2 LYS 80 - HA GLN 82 far 0 52 0 - 7.6-8.3 HE2 LYS 80 - HA GLN 382 far 0 52 0 - 7.7-13.2 HD2 ARG 66 - HA LEU 389 far 0 89 0 - 7.7-10.6 HD2 ARG 66 - HA GLN 382 far 0 67 0 - 8.4-11.0 HD2 ARG 66 - HA LEU 89 far 0 89 0 - 9.2-11.4 HD2 ARG 66 - HA GLN 82 far 0 67 0 - 9.3-11.3 Violated in 0 structures by 0.00 A. Peak 3169 from c13no.peaks (0.74, 1.33, 42.58 ppm; 3.77 A): 1 out of 8 assignments used, quality = 1.00: QD2 LEU 89 + HB3 LEU 89 OK 100 100 100 100 2.5-3.2 3.1=100 QD1 LEU 87 -?HB3 LEU 73 poor 18 51 85 43 1.9-4.2 3133/1781=42 QD1 LEU 65 - HB3 LEU 89 far 0 96 0 - 5.6-6.3 QD1 LEU 87 - HB3 LEU 89 far 0 100 0 - 5.7-7.7 QD1 LEU 84 - HB3 LEU 89 far 0 100 0 - 8.2-10.0 Violated in 0 structures by 0.00 A. Peak 3170 from c13no.peaks (1.74, 1.33, 42.58 ppm; 3.76 A): 1 out of 11 assignments used, quality = 0.96: HG LEU 89 + HB3 LEU 89 OK 96 96 100 100 2.3-2.7 3.0=100 HB2 LEU 86 - HB3 LEU 89 far 0 81 0 - 4.7-7.0 HG3 PRO 109 - HB3 LEU 89 far 0 100 0 - 5.6-7.9 QB LEU 84 - HB3 LEU 89 far 0 96 0 - 6.9-8.7 HB2 LEU 62 - HB3 LEU 89 far 0 98 0 - 7.0-9.2 HB2 ARG 108 - HB3 LEU 89 far 0 83 0 - 9.3-12.2 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 6 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 far 7 96 8 - 3.7-7.8 HG3 GLU 114 - HB3 LEU 89 far 0 100 0 - 7.0-10.2 QB GLN 107 - HB3 LEU 89 far 0 63 0 - 8.5-11.8 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 4 assignments used, quality = 1.00: HB3 LEU 89 + HB2 LEU 89 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 86 - HB2 LEU 89 far 0 100 0 - 5.5-7.6 HB3 LEU 62 - HB2 LEU 89 far 0 76 0 - 5.8-6.9 HB3 LEU 65 - HB2 LEU 89 far 0 96 0 - 7.4-8.3 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 4 assignments used, quality = 1.00: HB3 LEU 89 + HG LEU 89 OK 100 100 100 100 2.3-2.7 3.0=100 HB3 LEU 86 - HG LEU 89 far 0 100 0 - 5.4-8.1 HB3 LEU 62 - HG LEU 89 far 0 76 0 - 7.3-8.5 HB3 LEU 65 - HG LEU 89 far 0 96 0 - 8.2-10.2 Violated in 0 structures by 0.00 A. Peak 3174 from c13no.peaks (0.74, 1.73, 26.66 ppm; 3.33 A): 1 out of 4 assignments used, quality = 1.00: QD2 LEU 89 + HG LEU 89 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 65 - HG LEU 89 far 0 96 0 - 6.0-7.9 QD1 LEU 87 - HG LEU 89 far 0 100 0 - 6.5-8.7 QD1 LEU 84 - HG LEU 89 far 0 100 0 - 9.2-11.3 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 5 assignments used, quality = 0.96: HB2 LEU 89 + HG LEU 89 OK 96 96 100 100 2.3-3.0 3.0=100 HG3 GLU 85 - HG LEU 89 far 0 85 0 - 5.1-9.7 HG3 GLU 114 - HG LEU 89 far 0 99 0 - 6.6-10.2 QB GLN 107 - HG LEU 89 far 0 81 0 - 6.7-10.3 HB VAL 119 - HG LEU 89 far 0 99 0 - 10.0-14.1 Violated in 0 structures by 0.00 A. Peak 3177 from c13no.peaks (0.29, 3.94, 59.00 ppm; 4.66 A): 0 out of 5 assignments used, quality = 0.00: QD2 LEU 62 - HA LEU 89 far 12 100 13 - 4.6-6.1 QD2 LEU 62 - HA LEU 389 far 0 100 0 - 6.1-7.1 QD1 LEU 73 - HA GLN 82 far 0 77 0 - 8.2-8.6 QD1 LEU 73 - HA LEU 89 far 0 97 0 - 9.4-11.5 QD2 LEU 62 - HA GLN 82 far 0 81 0 - 9.5-11.7 Violated in 18 structures by 0.57 A. Peak 3178 from c13no.peaks (1.34, 0.81, 26.01 ppm; 3.28 A): 1 out of 6 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 - 4.0-5.8 HB3 LEU 62 - QD1 LEU 89 far 0 76 0 - 6.6-7.7 HB3 LEU 65 - QD1 LEU 89 far 0 96 0 - 7.5-8.5 Violated in 0 structures by 0.00 A. Peak 3179 from c13no.peaks (1.74, 0.81, 26.01 ppm; 3.08 A): 2 out of 9 assignments used, quality = 1.00: HG LEU 89 + QD1 LEU 89 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 45 + QD1 LEU 45 OK 45 45 100 100 2.0-2.4 3.1=96, 1.8/1939=25...(14) HB2 LEU 86 - QD1 LEU 89 far 3 63 5 - 2.9-5.0 HG3 PRO 109 - QD1 LEU 89 far 0 96 0 - 4.0-5.8 HB2 ARG 108 - QD1 LEU 89 far 0 65 0 - 5.2-8.2 HB3 ARG 108 - QD1 LEU 89 far 0 65 0 - 5.7-8.0 QB LEU 84 - QD1 LEU 89 far 0 85 0 - 7.0-8.7 HB2 LEU 62 - QD1 LEU 89 far 0 90 0 - 7.9-9.1 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 8 assignments used, quality = 0.96: HB2 LEU 89 + QD1 LEU 89 OK 96 96 100 100 2.0-3.1 3.1=100 HG3 GLU 85 - QD1 LEU 89 far 0 85 0 - 4.0-9.0 QB GLN 107 - QD1 LEU 89 far 0 81 0 - 5.6-8.6 HG3 GLU 114 - QD1 LEU 89 far 0 99 0 - 6.9-8.4 HB2 PRO 38 - QD1 LEU 45 far 0 56 0 - 7.0-8.5 HG2 PRO 40 - QD1 LEU 45 far 0 56 0 - 7.4-9.7 HB VAL 119 - QD1 LEU 89 far 0 99 0 - 9.0-12.7 HB2 GLN 64 - QD1 LEU 389 far 0 100 0 - 9.8-12.8 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 3 assignments used, quality = 1.00: QD1 LEU 89 + HG LEU 89 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 93 - HG LEU 89 far 0 81 0 - 4.5-6.6 HG LEU 73 - HG LEU 89 far 0 65 0 - 10.0-15.2 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 10 assignments used, quality = 0.96: HB2 LEU 89 + QD2 LEU 89 OK 96 96 100 100 1.9-3.2 3.1=100 QB GLN 107 - QD2 LEU 89 far 0 81 0 - 5.0-7.0 HG3 GLU 85 - QD2 LEU 89 far 0 85 0 - 5.5-9.1 HG3 GLU 114 - QD2 LEU 89 far 0 99 0 - 5.5-6.8 HG2 PRO 40 - QD2 LEU 45 far 0 94 0 - 6.3-10.7 HB VAL 119 - QD2 LEU 89 far 0 99 0 - 6.7-10.2 HB2 PRO 38 - QD2 LEU 45 far 0 94 0 - 7.6-10.6 HG2 PRO 58 - QD2 LEU 89 far 0 89 0 - 8.3-10.9 HB2 GLN 64 - QD2 LEU 389 far 0 100 0 - 9.2-11.0 HB2 GLN 64 - QD2 LEU 45 far 0 98 0 - 9.5-13.0 Violated in 0 structures by 0.00 A. Peak 3183 from c13no.peaks (1.74, 0.74, 23.43 ppm; 2.89 A): 2 out of 10 assignments used, quality = 1.00: HG LEU 89 + QD2 LEU 89 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 45 + QD2 LEU 45 OK 34 81 43 99 2.3-3.2 3.1=79, 3.0/764=43...(12) HG3 PRO 109 - QD2 LEU 89 poor 8 96 28 31 2.5-3.7 1682/1680=17...(3) HB2 LEU 86 - QD2 LEU 89 far 0 63 0 - 5.4-7.4 HB3 ARG 108 - QD2 LEU 89 far 0 65 0 - 5.6-7.5 HB2 LEU 62 - QD2 LEU 89 far 0 90 0 - 6.1-7.9 HB2 ARG 108 - QD2 LEU 89 far 0 65 0 - 6.3-8.1 QB LEU 84 - QD2 LEU 89 far 0 85 0 - 8.5-9.5 HB2 LEU 62 - QD2 LEU 389 far 0 90 0 - 9.4-11.0 Violated in 0 structures by 0.00 A. Peak 3184 from c13no.peaks (1.34, 0.74, 23.43 ppm; 3.18 A increased from 2.99 A): 1 out of 5 assignments used, quality = 1.00: HB3 LEU 89 + QD2 LEU 89 OK 100 100 100 100 2.5-3.2 3.1=100 HB3 LEU 62 - QD2 LEU 89 far 0 76 0 - 5.1-6.5 HB3 LEU 86 - QD2 LEU 89 far 0 100 0 - 6.5-8.0 HB3 LEU 65 - QD2 LEU 89 far 0 96 0 - 7.2-8.3 Violated in 3 structures by 0.00 A. Peak 3185 from c13no.peaks (3.10, 0.74, 23.43 ppm; 4.25 A): 1 out of 5 assignments used, quality = 0.94: HB2 PHE 92 + QD2 LEU 89 OK 94 100 98 97 2.3-4.1 3168/856=65, 2.5/3200=54...(7) HB2 CYS 49 - QD2 LEU 45 lone 0 83 40 0 2.7-7.1 HD2 ARG 66 - QD2 LEU 389 far 0 97 0 - 7.8-10.1 HA CYS 69 - QD2 LEU 45 far 0 85 0 - 7.8-10.2 HD2 ARG 66 - QD2 LEU 89 far 0 97 0 - 9.8-11.8 Violated in 0 structures by 0.00 A. Peak 3186 from c13no.peaks (7.77, 1.73, 26.66 ppm; 5.08 A): 1 out of 3 assignments used, quality = 0.85: H GLU 90 + HG LEU 89 OK 85 85 100 100 1.8-4.4 1145=83, 3.6/363=80...(6) H GLY 94 - HG LEU 89 far 0 98 0 - 7.3-9.9 H ALA 117 - HG LEU 89 far 0 99 0 - 8.3-11.2 Violated in 0 structures by 0.00 A. Peak 3187 from c13no.peaks (8.51, 1.73, 26.66 ppm; 5.15 A): 1 out of 2 assignments used, quality = 1.00: H LEU 89 + HG LEU 89 OK 100 100 100 100 3.3-4.6 3196/2.1=94, 5.3=94...(8) H ALA 116 - HG LEU 89 far 0 100 0 - 6.2-8.9 Violated in 0 structures by 0.00 A. Peak 3188 from c13no.peaks (8.50, 1.33, 42.58 ppm; 4.23 A): 1 out of 4 assignments used, quality = 0.99: H LEU 89 + HB3 LEU 89 OK 99 99 100 100 2.0-2.9 4.0=100 H ALA 116 - HB3 LEU 89 far 0 99 0 - 6.1-9.2 Violated in 0 structures by 0.00 A. Peak 3189 from c13no.peaks (8.51, 2.27, 42.58 ppm; 4.20 A): 1 out of 2 assignments used, quality = 1.00: H LEU 89 + HB2 LEU 89 OK 100 100 100 100 2.2-3.3 4.0=100 H ALA 116 - HB2 LEU 89 far 0 100 0 - 5.5-8.2 Violated in 0 structures by 0.00 A. Peak 3190 from c13no.peaks (7.86, 3.94, 59.00 ppm; 3.74 A): 1 out of 4 assignments used, quality = 0.76: H GLN 82 + HA GLN 82 OK 76 76 100 100 2.8-2.9 2.9=100 H GLU 85 - HA GLN 82 far 0 75 0 - 4.1-4.7 H GLU 85 - HA LEU 89 far 0 96 0 - 8.0-9.0 H LEU 118 - HA LEU 89 far 0 65 0 - 9.4-10.1 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 4 assignments used, quality = 1.00: H LEU 89 + HA LEU 89 OK 100 100 100 100 2.8-2.8 3.0=100 H ALA 116 - HA LEU 89 far 0 100 0 - 5.9-6.8 H GLN 59 - HA LEU 89 far 0 85 0 - 8.7-10.5 H LEU 89 - HA GLN 82 far 0 83 0 - 8.8-9.7 Violated in 0 structures by 0.00 A. Peak 3192 from c13no.peaks (6.91, 3.94, 59.00 ppm; 4.99 A): 1 out of 4 assignments used, quality = 0.96: QD PHE 92 + HA LEU 89 OK 96 98 100 98 3.4-4.4 2.5/3168=90, 3200/856=48...(4) HZ PHE 92 - HA LEU 89 far 0 89 0 - 6.8-7.9 HE22 GLN 59 - HA LEU 89 far 0 100 0 - 8.0-9.5 H LEU 96 - HA LEU 89 far 0 68 0 - 9.6-11.1 Violated in 0 structures by 0.00 A. Peak 3193 from c13no.peaks (5.03, 0.81, 26.01 ppm; 4.02 A): 1 out of 1 assignment used, quality = 0.94: HA SER 111 + QD1 LEU 89 OK 94 96 100 98 1.8-3.9 3737=88, 3.0/3194=55...(6) Violated in 0 structures by 0.00 A. Peak 3194 from c13no.peaks (7.46, 0.81, 26.01 ppm; 4.28 A): 1 out of 2 assignments used, quality = 1.00: H SER 111 + QD1 LEU 89 OK 100 100 100 100 2.5-3.8 1264=81, 3.0/3193=67...(8) H GLN 107 - QD1 LEU 89 far 0 99 0 - 7.2-10.2 Violated in 0 structures by 0.00 A. Peak 3195 from c13no.peaks (8.11, 0.81, 26.01 ppm; 4.61 A): 1 out of 4 assignments used, quality = 0.59: H LEU 45 + QD1 LEU 45 OK 59 59 100 100 2.1-4.1 4.7=97, 685/3.1=84...(12) H LEU 93 - QD1 LEU 89 poor 17 60 28 - 4.2-6.9 H LEU 62 - QD1 LEU 89 far 0 92 0 - 8.6-10.0 H GLN 64 - QD1 LEU 389 far 0 73 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 3196 from c13no.peaks (8.51, 0.81, 26.01 ppm; 4.17 A): 1 out of 2 assignments used, quality = 1.00: H LEU 89 + QD1 LEU 89 OK 100 100 100 100 3.2-4.0 4.7=72, 1131/3.1=70...(9) H ALA 116 - QD1 LEU 89 far 0 100 0 - 6.7-7.8 Violated in 0 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 5 assignments used, quality = 0.99: H LEU 45 + QD2 LEU 45 OK 98 98 100 100 2.1-4.3 3.0/764=84, 690=82...(10) H LEU 93 + QD2 LEU 89 OK 49 83 85 70 3.0-4.6 444/3185=46, 4.6/3200=38 H LEU 62 - QD2 LEU 89 far 0 99 0 - 7.2-8.8 H GLN 64 - QD2 LEU 389 far 0 92 0 - 7.8-9.0 H LEU 62 - QD2 LEU 389 far 0 99 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 3198 from c13no.peaks (8.51, 0.74, 23.43 ppm; 4.44 A increased from 3.95 A): 2 out of 5 assignments used, quality = 1.00: H LEU 89 + QD2 LEU 89 OK 100 100 100 100 4.1-4.4 3.0/856=89, 4.7=87...(8) H ALA 116 + QD2 LEU 89 OK 24 100 25 96 4.2-5.6 982/1680=55, 565/1287=52...(6) H GLN 59 - QD2 LEU 89 far 0 85 0 - 8.0-10.2 H GLN 101 - QD2 LEU 89 far 0 96 0 - 9.7-11.8 H GLN 59 - QD2 LEU 389 far 0 85 0 - 9.8-12.6 Violated in 0 structures by 0.00 A. Peak 3199 from c13no.peaks (7.46, 0.74, 23.43 ppm; 4.59 A): 1 out of 2 assignments used, quality = 1.00: H SER 111 + QD2 LEU 89 OK 100 100 100 100 1.8-3.5 1264/2.1=91, ~3737=49...(7) H GLN 107 - QD2 LEU 89 far 0 99 0 - 6.9-8.4 Violated in 0 structures by 0.00 A. Peak 3200 from c13no.peaks (6.93, 0.74, 23.43 ppm; 4.95 A increased from 4.17 A): 1 out of 4 assignments used, quality = 0.94: QD PHE 92 + QD2 LEU 89 OK 94 97 98 99 3.3-5.0 2.5/3185=85...(8) HE22 GLN 59 - QD2 LEU 89 far 0 93 0 - 6.6-8.9 H LEU 96 - QD2 LEU 89 far 0 99 0 - 7.8-9.7 HE22 GLN 107 - QD2 LEU 89 far 0 63 0 - 8.0-10.4 Violated in 2 structures by 0.00 A. Peak 3201 from c13no.peaks (2.47, 2.14, 37.01 ppm; 3.94 A): 1 out of 3 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 90 far 0 68 0 - 8.6-12.0 HG2 GLU 113 - QG GLU 90 far 0 99 0 - 9.7-14.4 Violated in 0 structures by 0.00 A. Peak 3202 from c13no.peaks (4.04, 2.14, 37.01 ppm; 4.38 A): 1 out of 1 assignment used, quality = 0.99: HA GLU 90 + QG GLU 90 OK 99 99 100 100 2.0-2.9 3.4=100 Violated in 0 structures by 0.00 A. Peak 3204 from c13no.peaks (4.49, 2.47, 30.18 ppm; 5.15 A): 1 out of 3 assignments used, quality = 0.78: HA LEU 87 + QB GLU 90 OK 78 100 100 79 2.2-3.3 407/1143=78 HA ALA 95 - QB GLU 90 far 0 100 0 - 9.7-10.6 HA GLU 41 - QB GLU 90 far 0 68 0 - 9.9-12.5 Violated in 0 structures by 0.00 A. Peak 3205 from c13no.peaks (7.39, 2.47, 30.18 ppm; 4.97 A): 1 out of 3 assignments used, quality = 0.58: QE PHE 47 + QB GLU 90 OK 58 81 100 72 3.2-5.0 98/3.9=50, 425/1164=32 HH2 TRP 72 - QB GLU 90 far 12 99 13 - 4.2-5.9 HZ2 TRP 72 - QB GLU 90 far 0 71 0 - 6.2-7.8 Violated in 1 structures by 0.00 A. Peak 3206 from c13no.peaks (7.76, 2.47, 30.18 ppm; 4.13 A): 1 out of 2 assignments used, quality = 0.96: H GLU 90 + QB GLU 90 OK 96 96 100 100 2.0-2.3 3.4=100 H GLY 94 - QB GLU 90 far 0 90 0 - 5.8-6.5 Violated in 0 structures by 0.00 A. Peak 3207 from c13no.peaks (7.92, 2.47, 30.18 ppm; 4.81 A): 1 out of 1 assignment used, quality = 1.00: H GLN 91 + QB GLU 90 OK 100 100 100 100 2.2-2.9 3.9=100 Violated in 0 structures by 0.00 A. Peak 3208 from c13no.peaks (7.76, 4.04, 59.81 ppm; 3.83 A): 1 out of 2 assignments used, quality = 0.87: H GLU 90 + HA GLU 90 OK 87 87 100 100 2.7-2.8 3.0=100 H GLY 94 - HA GLU 90 far 0 97 0 - 5.4-6.3 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 3 assignments used, quality = 1.00: HG3 GLN 91 + HG2 GLN 91 OK 100 100 100 100 1.8-1.8 1.8=100 QG2 THR 56 - HG2 GLN 91 far 0 100 0 - 7.4-10.4 Violated in 0 structures by 0.00 A. Peak 3210 from c13no.peaks (1.84, 1.28, 34.10 ppm; 3.91 A): 1 out of 4 assignments used, quality = 0.99: HG2 GLN 91 + HG3 GLN 91 OK 99 99 100 100 1.8-1.8 1.8=100 HG3 PRO 112 - HG3 GLN 91 far 0 78 0 - 8.0-12.9 QB ARG 66 - HG3 GLN 91 far 0 89 0 - 8.9-9.8 HG LEU 84 - HG3 GLN 91 far 0 71 0 - 9.9-13.6 Violated in 0 structures by 0.00 A. Peak 3211 from c13no.peaks (1.69, 1.28, 34.10 ppm; 4.14 A): 1 out of 3 assignments used, quality = 1.00: QB GLN 91 + HG3 GLN 91 OK 100 100 100 100 2.1-2.3 2.5=100 HB3 LEU 87 - HG3 GLN 91 far 0 100 0 - 5.3-7.4 Violated in 0 structures by 0.00 A. Peak 3212 from c13no.peaks (1.68, 1.84, 34.10 ppm; 3.80 A): 1 out of 3 assignments used, quality = 1.00: QB GLN 91 + HG2 GLN 91 OK 100 100 100 100 2.1-2.3 2.5=100 HB3 LEU 87 - HG2 GLN 91 far 0 99 0 - 5.3-7.7 Violated in 0 structures by 0.00 A. Peak 3213 from c13no.peaks (0.76, 1.84, 34.10 ppm; 4.87 A): 1 out of 6 assignments used, quality = 1.00: QD1 LEU 65 + HG2 GLN 91 OK 100 100 100 100 1.7-3.4 8284=98, 2.1/8296=98...(11) QD2 LEU 89 - HG2 GLN 91 far 0 81 0 - 6.1-8.6 QD1 LEU 87 - HG2 GLN 91 far 0 85 0 - 6.9-9.3 QD2 LEU 45 - HG2 GLN 91 far 0 60 0 - 7.8-10.3 QD1 LEU 84 - HG2 GLN 91 far 0 85 0 - 8.9-10.7 Violated in 0 structures by 0.00 A. Peak 3214 from c13no.peaks (0.60, 1.84, 34.10 ppm; 4.32 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 65 + HG2 GLN 91 OK 100 100 100 100 1.7-3.7 8296=100, 8294/1.8=88...(10) HG2 ARG 44 - HG2 GLN 91 far 0 99 0 - 6.3-10.0 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 6 assignments used, quality = 1.00: QD1 LEU 65 + HG3 GLN 91 OK 100 100 100 100 1.7-3.6 8284/1.8=92, 2.1/3216=87...(10) QD2 LEU 89 - HG3 GLN 91 far 0 92 0 - 6.2-8.8 QD1 LEU 87 - HG3 GLN 91 far 0 95 0 - 6.7-9.0 QD2 LEU 45 - HG3 GLN 91 far 0 76 0 - 8.0-10.9 QD1 LEU 84 - HG3 GLN 91 far 0 95 0 - 9.2-10.4 Violated in 0 structures by 0.00 A. Peak 3216 from c13no.peaks (0.60, 1.28, 34.10 ppm; 4.19 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 65 + HG3 GLN 91 OK 100 100 100 100 1.9-3.9 8296/1.8=89, 8294=72...(10) HG2 ARG 44 - HG3 GLN 91 far 0 100 0 - 5.4-10.0 Violated in 0 structures by 0.00 A. Peak 3217 from c13no.peaks (0.60, 1.69, 29.86 ppm; 5.00 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 65 + QB GLN 91 OK 100 100 100 100 1.9-3.4 8296/2.5=95, 8294/2.5=92...(13) HG2 ARG 44 - QB GLN 91 far 0 99 0 - 5.6-8.8 Violated in 0 structures by 0.00 A. Peak 3218 from c13no.peaks (0.76, 1.69, 29.86 ppm; 4.84 A): 1 out of 6 assignments used, quality = 1.00: QD1 LEU 65 + QB GLN 91 OK 100 100 100 100 1.5-1.8 8284/2.5=84, 3219/2.5=76...(14) QD1 LEU 87 - QB GLN 91 far 0 85 0 - 5.4-6.7 QD2 LEU 89 - QB GLN 91 far 0 81 0 - 5.5-6.3 QD1 LEU 84 - QB GLN 91 far 0 85 0 - 7.4-8.4 QD2 LEU 45 - QB GLN 91 far 0 60 0 - 7.7-9.7 Violated in 0 structures by 0.00 A. Peak 3219 from c13no.peaks (0.76, 3.97, 57.62 ppm; 4.57 A): 1 out of 4 assignments used, quality = 1.00: QD1 LEU 65 + HA GLN 91 OK 100 100 100 100 3.4-4.1 1170/3.6=70, 1154/3.0=70...(9) QD2 LEU 89 - HA GLN 91 far 0 81 0 - 5.5-6.5 QD1 LEU 87 - HA GLN 91 far 0 85 0 - 7.8-8.8 QD2 LEU 45 - HA GLN 91 far 0 60 0 - 8.6-11.6 Violated in 0 structures by 0.00 A. Peak 3220 from c13no.peaks (3.75, 3.97, 57.62 ppm; 4.76 A increased from 4.01 A): 1 out of 4 assignments used, quality = 0.94: HA2 GLY 94 + HA GLN 91 OK 94 100 100 94 3.4-4.6 2.9/435=83, 3.6/1860=49...(4) HA LEU 93 - HA GLN 91 far 0 100 0 - 6.1-6.4 HA LEU 62 - HA GLN 91 far 0 65 0 - 6.4-7.3 HA LEU 45 - HA GLN 91 far 0 98 0 - 8.6-11.8 Violated in 0 structures by 0.00 A. Peak 3222 from c13no.peaks (3.78, 1.84, 34.10 ppm; 5.50 A increased from 5.43 A): 2 out of 9 assignments used, quality = 0.83: HA LEU 62 + HG2 GLN 91 OK 78 100 83 94 3.9-6.8 2368/8284=76, 2369/8296=74 HA2 GLY 94 + HG2 GLN 91 OK 22 73 65 47 4.1-5.9 3220/3.6=31, ~433=23 HA3 GLY 94 - HG2 GLN 91 far 0 99 0 - 5.8-7.5 HA LEU 93 - HG2 GLN 91 far 0 60 0 - 6.9-8.9 HA LEU 45 - HG2 GLN 91 far 0 87 0 - 7.6-10.1 HA ARG 66 - HG2 GLN 91 far 0 85 0 - 7.7-10.5 HD3 PRO 112 - HG2 GLN 91 far 0 71 0 - 7.9-10.9 HA LEU 84 - HG2 GLN 91 far 0 87 0 - 9.2-11.6 HA GLU 113 - HG2 GLN 391 far 0 89 0 - 9.7-12.2 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 1 assignment used, quality = 0.96: HE22 GLN 91 + HG3 GLN 91 OK 96 96 100 100 2.1-4.0 3.5=100 Violated in 0 structures by 0.00 A. Peak 3224 from c13no.peaks (6.67, 1.28, 34.10 ppm; 5.39 A): 1 out of 2 assignments used, quality = 1.00: HE21 GLN 91 + HG3 GLN 91 OK 100 100 100 100 2.1-4.0 3.5=100 HE22 GLN 105 - HG3 GLN 91 far 0 78 0 - 7.4-9.9 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 2 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 - 7.1-10.1 Violated in 0 structures by 0.00 A. Peak 3228 from c13no.peaks (0.28, 3.99, 61.73 ppm; 5.50 A increased from 5.01 A): 1 out of 2 assignments used, quality = 0.67: QD2 LEU 62 + HA PHE 92 OK 67 97 70 100 4.7-5.8 8281/2394=82...(9) QD2 LEU 62 - HA PHE 392 far 0 97 0 - 6.5-7.2 Violated in 11 structures by 0.12 A. Peak 3229 from c13no.peaks (0.60, 3.99, 61.73 ppm; 5.18 A increased from 4.36 A): 1 out of 1 assignment used, quality = 0.97: QD2 LEU 65 + HA PHE 92 OK 97 99 98 100 4.1-5.2 2.1/3230=100...(13) Violated in 3 structures by 0.01 A. Peak 3230 from c13no.peaks (0.75, 3.99, 61.73 ppm; 3.44 A): 1 out of 3 assignments used, quality = 1.00: QD1 LEU 65 + HA PHE 92 OK 100 100 100 100 1.7-3.3 2394=100, 1170/3.0=49...(12) QD2 LEU 89 - HA PHE 92 far 0 90 0 - 4.8-6.2 QD1 LEU 87 - HA PHE 92 far 0 93 0 - 9.3-10.1 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 4 assignments used, quality = 0.00: QQG VAL 104 - HA PHE 92 far 0 100 0 - 6.5-7.1 QD2 LEU 86 - HA PHE 92 far 0 85 0 - 9.0-10.8 QD1 ILE 100 - HA PHE 92 far 0 98 0 - 9.4-10.3 QD1 LEU 122 - HA PHE 92 far 0 100 0 - 10.0-11.8 Violated in 20 structures by 2.42 A. Peak 3232 from c13no.peaks (1.60, 3.99, 61.73 ppm; 4.06 A): 1 out of 5 assignments used, quality = 0.96: QB ALA 95 + HA PHE 92 OK 96 98 100 98 3.0-4.0 2.9/449=64, 1716=62...(11) QG ARG 48 - HA PHE 92 far 0 92 0 - 6.3-9.3 QG ARG 66 - HA PHE 92 far 0 96 0 - 8.3-10.4 QB ALA 95 - HA PHE 392 far 0 98 0 - 9.1-9.8 QG ARG 66 - HA PHE 392 far 0 96 0 - 9.6-13.2 Violated in 0 structures by 0.00 A. Peak 3233 from c13no.peaks (0.76, 3.05, 39.89 ppm; 4.22 A): 2 out of 9 assignments used, quality = 0.94: QD1 LEU 65 + HB3 PHE 92 OK 91 99 93 99 2.7-4.4 2394/3.0=75, 8285=70...(7) QD2 LEU 89 + HB3 PHE 92 OK 33 76 53 83 2.3-5.0 3185/1.8=58, 3200/2.5=40...(4) QD1 LEU 65 - HB3 PHE 47 far 0 64 0 - 5.5-6.7 QD1 LEU 87 - HB3 PHE 47 far 0 47 0 - 6.1-8.6 QD1 LEU 84 - HB3 PHE 47 far 0 47 0 - 7.8-9.4 QD1 LEU 87 - HB3 PHE 92 far 0 81 0 - 8.3-9.4 QD1 LEU 65 - HB3 PHE 392 far 0 99 0 - 9.6-11.4 QD1 LEU 84 - HB3 PHE 92 far 0 81 0 - 9.7-11.3 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 3 assignments used, quality = 0.96: QD2 LEU 89 + HB2 PHE 92 OK 87 90 98 99 2.3-4.1 3185=90, 856/3168=60...(7) QD1 LEU 65 + HB2 PHE 92 OK 70 100 70 100 3.4-4.5 8285/1.8=80, 2394/3.0=77...(6) QD1 LEU 87 - HB2 PHE 92 far 0 93 0 - 8.8-9.4 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 9 assignments used, quality = 0.83: QB ALA 95 + HB3 PHE 92 OK 71 73 98 99 4.7-5.4 3232/3.0=73, ~449=52...(9) QB ALA 43 + HB3 PHE 47 OK 42 47 100 91 3.4-5.3 2504/2508=65...(6) HG LEU 45 - HB3 PHE 47 far 0 36 0 - 6.5-8.5 QG ARG 66 - HB3 PHE 92 far 0 100 0 - 7.4-10.8 QG ARG 66 - HB3 PHE 392 far 0 100 0 - 7.9-11.2 QG ARG 66 - HB3 PHE 47 far 0 66 0 - 8.1-10.7 QG ARG 74 - HB3 PHE 47 far 0 66 0 - 8.9-10.9 QB ALA 95 - HB3 PHE 392 far 0 73 0 - 9.4-10.8 Violated in 0 structures by 0.00 A. Peak 3236 from c13no.peaks (1.94, 3.05, 39.89 ppm; 4.98 A): 1 out of 8 assignments used, quality = 0.44: QB ARG 46 + HB3 PHE 47 OK 44 54 88 92 4.6-5.4 677/675=79, 3.4/662=41, ~658=33 HB2 LEU 65 - HB3 PHE 92 far 15 99 15 - 4.9-7.5 HB2 LEU 93 - HB3 PHE 92 far 7 97 8 - 4.1-6.5 HB2 LEU 65 - HB3 PHE 47 far 0 65 0 - 5.3-8.6 HG LEU 118 - HB3 PHE 92 far 0 99 0 - 8.1-9.9 HB3 GLU 113 - HB3 PHE 92 far 0 78 0 - 8.6-10.1 HB VAL 104 - HB3 PHE 92 far 0 71 0 - 9.0-11.0 HB3 GLU 113 - HB3 PHE 347 far 0 45 0 - 9.2-13.0 Violated in 3 structures by 0.03 A. Peak 3237 from c13no.peaks (0.28, 3.05, 39.89 ppm; 4.92 A): 2 out of 6 assignments used, quality = 0.91: QD2 LEU 62 + HB3 PHE 92 OK 89 97 93 99 3.5-6.4 3228/3.0=56, ~2277=55...(11) HB3 ARG 44 + HB3 PHE 47 OK 24 48 63 80 4.4-6.0 3.0/1809=53, ~1810=51...(4) QD2 LEU 62 - HB3 PHE 392 far 0 97 0 - 5.4-7.3 QD1 LEU 73 - HB3 PHE 47 far 0 65 0 - 6.5-8.2 QD2 LEU 62 - HB3 PHE 47 far 0 61 0 - 9.1-11.1 Violated in 0 structures by 0.00 A. Peak 3238 from c13no.peaks (0.28, 3.10, 39.89 ppm; 4.87 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 62 - HB2 PHE 92 far 5 97 5 - 4.9-6.2 QD2 LEU 62 - HB2 PHE 392 far 0 97 0 - 5.7-7.3 Violated in 19 structures by 0.63 A. Peak 3239 from c13no.peaks (6.92, 3.99, 61.73 ppm; 3.73 A): 1 out of 8 assignments used, quality = 1.00: QD PHE 92 + HA PHE 92 OK 100 100 100 100 3.2-3.3 3.7=100 HE22 GLN 59 - HA PHE 92 far 0 100 0 - 5.3-7.0 HZ PHE 92 - HA PHE 92 far 0 71 0 - 6.1-6.2 H LEU 96 - HA PHE 92 far 0 87 0 - 6.1-6.9 H PHE 50 - HA PHE 92 far 0 78 0 - 6.8-8.8 HZ PHE 92 - HA PHE 392 far 0 71 0 - 8.5-9.5 HE22 GLN 59 - HA PHE 392 far 0 100 0 - 8.9-11.4 QD PHE 92 - HA PHE 392 far 0 100 0 - 9.1-9.8 Violated in 0 structures by 0.00 A. Peak 3240 from c13no.peaks (7.02, 3.99, 61.73 ppm; 4.37 A): 0 out of 1 assignment used, quality = 0.00: QD PHE 50 - HA PHE 92 poor 18 99 28 64 4.2-6.3 2403/3229=37, 80/3242=18...(4) Violated in 15 structures by 0.54 A. Peak 3241 from c13no.peaks (7.62, 3.99, 61.73 ppm; 4.73 A): 1 out of 6 assignments used, quality = 0.98: H ALA 95 + HA PHE 92 OK 98 98 100 100 3.5-4.0 449=97, 2.9/3232=77...(8) HE21 GLN 59 - HA PHE 92 far 2 100 3 - 4.7-7.8 HE21 GLN 101 - HA PHE 92 far 0 100 0 - 8.2-8.7 HE21 GLN 59 - HA PHE 392 far 0 100 0 - 8.4-10.2 HE21 GLN 64 - HA PHE 92 far 0 60 0 - 8.6-9.6 HE21 GLN 64 - HA PHE 392 far 0 60 0 - 10.0-11.5 Violated in 0 structures by 0.00 A. Peak 3242 from c13no.peaks (8.14, 3.99, 61.73 ppm; 4.58 A): 2 out of 5 assignments used, quality = 1.00: H LEU 93 + HA PHE 92 OK 100 100 100 100 3.5-3.6 3.6=100 H LEU 62 + HA PHE 92 OK 89 90 100 99 2.8-4.0 2399/2394=64, 186/3.7=51...(12) H GLN 64 - HA PHE 92 far 0 99 0 - 7.0-8.3 H GLN 64 - HA PHE 392 far 0 99 0 - 9.6-11.1 H LEU 62 - HA PHE 392 far 0 90 0 - 9.8-10.2 Violated in 0 structures by 0.00 A. Peak 3243 from c13no.peaks (9.16, 3.99, 61.73 ppm; 3.86 A): 1 out of 1 assignment used, quality = 0.99: H PHE 92 + HA PHE 92 OK 99 99 100 100 2.6-2.7 3.0=100 Violated in 0 structures by 0.00 A. Peak 3244 from c13no.peaks (6.92, 3.05, 39.89 ppm; 4.43 A): 1 out of 5 assignments used, quality = 0.99: QD PHE 92 + HB3 PHE 92 OK 99 99 100 100 2.3-2.6 2.5=100 HE22 GLN 59 - HB3 PHE 92 far 0 96 0 - 6.3-7.5 H LEU 96 - HB3 PHE 92 far 0 98 0 - 7.9-8.6 QD PHE 92 - HB3 PHE 392 far 0 99 0 - 8.7-10.7 HE22 GLN 59 - HB3 PHE 392 far 0 96 0 - 9.6-13.5 Violated in 0 structures by 0.00 A. Peak 3245 from c13no.peaks (7.64, 3.05, 39.89 ppm; 5.04 A): 1 out of 8 assignments used, quality = 0.62: H PHE 47 + HB3 PHE 47 OK 62 62 100 100 2.1-2.9 4.1=100 H ALA 95 - HB3 PHE 92 far 0 68 0 - 5.4-5.8 HE21 GLN 59 - HB3 PHE 92 far 0 78 0 - 6.0-8.0 HE21 GLN 59 - HB3 PHE 392 far 0 78 0 - 9.0-12.4 HE21 GLN 64 - HB3 PHE 47 far 0 60 0 - 9.1-12.0 HE21 GLN 64 - HB3 PHE 392 far 0 96 0 - 9.2-10.3 HE21 GLN 101 - HB3 PHE 92 far 0 85 0 - 9.2-10.6 HE21 GLN 64 - HB3 PHE 92 far 0 96 0 - 9.5-11.9 Violated in 0 structures by 0.00 A. Peak 3246 from c13no.peaks (8.14, 3.05, 39.89 ppm; 4.50 A): 2 out of 7 assignments used, quality = 0.98: H LEU 93 + HB3 PHE 92 OK 97 97 100 100 2.4-4.0 4.6=95, 444/1.8=93...(8) H LEU 62 + HB3 PHE 92 OK 46 71 70 93 3.9-6.2 186/2.5=49, 2399/3233=36...(8) H GLN 64 - HB3 PHE 92 far 0 90 0 - 7.7-10.1 H GLN 64 - HB3 PHE 392 far 0 90 0 - 8.1-9.5 H GLN 64 - HB3 PHE 47 far 0 54 0 - 8.3-10.8 H LEU 62 - HB3 PHE 47 far 0 40 0 - 8.9-11.1 H LEU 62 - HB3 PHE 392 far 0 71 0 - 9.1-10.7 Violated in 0 structures by 0.00 A. Peak 3247 from c13no.peaks (9.16, 3.05, 39.89 ppm; 4.05 A): 1 out of 2 assignments used, quality = 0.98: H PHE 92 + HB3 PHE 92 OK 98 99 100 100 2.4-2.7 4.1=100 H PHE 92 - HB3 PHE 47 far 0 63 0 - 8.7-9.8 Violated in 0 structures by 0.00 A. Peak 3248 from c13no.peaks (6.92, 3.10, 39.89 ppm; 4.43 A): 1 out of 4 assignments used, quality = 0.99: QD PHE 92 + HB2 PHE 92 OK 99 99 100 100 2.3-2.7 2.5=100 HE22 GLN 59 - HB2 PHE 92 far 0 96 0 - 6.1-7.2 H LEU 96 - HB2 PHE 92 far 0 98 0 - 7.5-8.4 QD PHE 92 - HB2 PHE 392 far 0 99 0 - 9.2-10.9 Violated in 0 structures by 0.00 A. Peak 3249 from c13no.peaks (8.14, 3.10, 39.89 ppm; 4.41 A): 1 out of 5 assignments used, quality = 0.97: H LEU 93 + HB2 PHE 92 OK 97 97 100 100 2.4-3.9 444=95, 440/2.5=75...(9) H LEU 62 - HB2 PHE 92 far 2 71 3 - 4.2-6.2 H GLN 64 - HB2 PHE 92 far 0 90 0 - 8.1-10.1 H GLN 64 - HB2 PHE 392 far 0 90 0 - 8.5-10.0 H LEU 62 - HB2 PHE 392 far 0 71 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 3250 from c13no.peaks (9.17, 3.10, 39.89 ppm; 4.03 A): 1 out of 1 assignment used, quality = 0.89: H PHE 92 + HB2 PHE 92 OK 89 89 100 100 2.4-2.7 4.1=97, 3247/1.8=72...(9) Violated in 0 structures by 0.00 A. Peak 3251 from c13no.peaks (0.79, 1.37, 41.68 ppm; 3.35 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 93 + HB3 LEU 93 OK 99 99 100 100 2.2-3.2 3.1=100 QD1 LEU 89 - HB3 LEU 93 far 0 71 0 - 5.4-8.9 Violated in 0 structures by 0.00 A. Peak 3252 from c13no.peaks (1.38, 0.93, 26.01 ppm; 3.31 A): 2 out of 3 assignments used, quality = 0.95: HB3 LEU 93 + QD1 LEU 93 OK 93 93 100 100 2.1-2.5 3.1=100 QB ALA 115 + QD1 LEU 93 OK 25 78 40 81 2.8-3.8 ~3278=31, 3253/2.1=29...(8) HG LEU 62 - QD1 LEU 93 far 0 97 0 - 9.2-11.2 Violated in 0 structures by 0.00 A. Peak 3253 from c13no.peaks (1.38, 0.80, 23.98 ppm; 3.13 A): 2 out of 4 assignments used, quality = 0.98: HB3 LEU 93 + QD2 LEU 93 OK 93 93 100 100 2.2-3.2 3.1=99, 2.9/881=48...(8) QB ALA 115 + QD2 LEU 93 OK 67 78 100 86 1.6-1.9 2.1/3278=48, 2.9/3293=27...(7) HG LEU 62 - QD2 LEU 93 far 0 97 0 - 7.3-9.3 HG LEU 62 - QD2 LEU 393 far 0 97 0 - 8.4-11.7 Violated in 0 structures by 0.00 A. Peak 3254 from c13no.peaks (0.94, 1.37, 41.68 ppm; 3.32 A): 1 out of 4 assignments used, quality = 0.99: QD1 LEU 93 + HB3 LEU 93 OK 99 99 100 100 2.1-2.5 3.1=100 QD1 LEU 118 - HB3 LEU 93 far 0 98 0 - 5.6-7.1 QD2 LEU 118 - HB3 LEU 93 far 0 68 0 - 7.9-9.2 HB3 LEU 96 - HB3 LEU 93 far 0 81 0 - 7.9-8.9 Violated in 0 structures by 0.00 A. Peak 3255 from c13no.peaks (1.94, 1.37, 41.68 ppm; 3.12 A): 1 out of 8 assignments used, quality = 0.99: HB2 LEU 93 + HB3 LEU 93 OK 99 99 100 100 1.8-1.8 1.8=100 HB VAL 104 - HB3 LEU 93 far 0 63 0 - 3.8-6.6 HB3 GLN 101 - HB3 LEU 93 far 0 95 0 - 5.1-5.8 HG LEU 118 - HB3 LEU 93 far 0 100 0 - 7.1-8.7 HB3 ARG 103 - HB3 LEU 93 far 0 81 0 - 8.8-10.7 HB3 PRO 112 - HB3 LEU 93 far 0 60 0 - 8.9-10.0 HG LEU 122 - HB3 LEU 93 far 0 100 0 - 9.0-12.0 HB2 LEU 65 - HB3 LEU 93 far 0 98 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 3256 from c13no.peaks (1.99, 1.37, 41.68 ppm; 3.34 A): 1 out of 6 assignments used, quality = 1.00: HG LEU 93 + HB3 LEU 93 OK 100 100 100 100 2.3-3.0 3.0=100 HB VAL 104 - HB3 LEU 93 far 0 68 0 - 3.8-6.6 HB2 PRO 109 - HB3 LEU 93 far 0 100 0 - 7.3-9.3 HB2 ARG 103 - HB3 LEU 93 far 0 100 0 - 7.8-9.3 HB3 PRO 98 - HB3 LEU 93 far 0 100 0 - 8.6-10.1 HB3 GLU 60 - HB3 LEU 393 far 0 95 0 - 9.9-11.5 Violated in 0 structures by 0.00 A. Peak 3257 from c13no.peaks (1.37, 1.93, 41.68 ppm; 3.27 A): 1 out of 3 assignments used, quality = 1.00: HB3 LEU 93 + HB2 LEU 93 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 62 - HB2 LEU 93 far 0 73 0 - 8.9-11.3 HB3 LEU 65 - HB2 LEU 93 far 0 83 0 - 9.2-10.6 Violated in 0 structures by 0.00 A. Peak 3258 from c13no.peaks (0.54, 1.93, 41.68 ppm; 5.50 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 4.7-5.5 3332/2.9=96, 3265/3.0=84...(6) Violated in 5 structures by 0.02 A. Peak 3260 from c13no.peaks (-0.08, 3.75, 57.75 ppm; 5.37 A increased from 4.78 A): 1 out of 1 assignment used, quality = 0.87: QD2 LEU 96 + HA LEU 93 OK 87 99 88 100 4.3-5.7 2.1/3332=100...(9) Violated in 6 structures by 0.04 A. Peak 3261 from c13no.peaks (0.54, 3.75, 57.75 ppm; 3.70 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + HA LEU 93 OK 100 100 100 100 2.7-3.5 3332=100, 3265/389=34...(11) 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 5 assignments used, quality = 1.00: HB3 LEU 93 + HG LEU 93 OK 100 100 100 100 2.3-3.0 3.0=100 HG LEU 62 - HG LEU 93 far 0 73 0 - 8.7-12.4 HB3 LEU 65 - QG PRO 75 far 0 77 0 - 9.3-10.8 HB3 LEU 65 - HG LEU 93 far 0 83 0 - 9.4-12.9 Violated in 0 structures by 0.00 A. Peak 3263 from c13no.peaks (0.80, 2.00, 27.63 ppm; 3.23 A): 1 out of 4 assignments used, quality = 1.00: QD2 LEU 93 + HG LEU 93 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 89 - HG LEU 93 far 2 87 3 - 3.3-8.4 HG LEU 73 - QG PRO 75 far 0 96 0 - 4.7-6.0 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 75 far 0 63 0 - 7.6-8.9 QD1 LEU 86 - HG LEU 93 far 0 68 0 - 9.6-13.6 Violated in 20 structures by 2.91 A. Peak 3265 from c13no.peaks (0.54, 2.00, 27.63 ppm; 4.61 A): 1 out of 2 assignments used, quality = 0.41: QD1 LEU 96 + HG LEU 93 OK 41 100 43 97 3.5-6.2 3332/389=69, 3258/3.0=50...(7) Violated in 12 structures by 0.69 A. Peak 3266 from c13no.peaks (1.75, 0.80, 23.98 ppm; 3.73 A): 1 out of 8 assignments used, quality = 0.96: HG3 PRO 109 + QD2 LEU 93 OK 96 100 100 96 2.1-3.3 3270/2.1=60, 2.3/3276=51...(8) HG LEU 89 - QD2 LEU 93 far 0 83 0 - 4.5-6.6 HB2 LEU 62 - QD2 LEU 93 far 0 100 0 - 6.3-8.2 HG3 ARG 103 - QD2 LEU 93 far 0 99 0 - 6.8-9.3 HB2 ARG 108 - QD2 LEU 93 far 0 96 0 - 7.3-8.4 HG3 ARG 123 - QD2 LEU 93 far 0 100 0 - 8.4-12.0 HB2 LEU 86 - QD2 LEU 93 far 0 95 0 - 9.2-11.0 HB2 LEU 62 - QD2 LEU 393 far 0 100 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 3267 from c13no.peaks (1.93, 0.80, 23.98 ppm; 3.40 A): 1 out of 8 assignments used, quality = 1.00: HB2 LEU 93 + QD2 LEU 93 OK 100 100 100 100 2.4-3.2 3.1=100 HG LEU 118 - QD2 LEU 93 far 5 100 5 - 3.4-4.4 HB3 PRO 112 - QD2 LEU 93 far 0 78 0 - 5.6-6.9 HB3 GLN 101 - QD2 LEU 93 far 0 83 0 - 5.7-6.8 HG LEU 122 - QD2 LEU 93 far 0 100 0 - 6.6-8.2 HB3 ARG 103 - QD2 LEU 93 far 0 93 0 - 7.1-8.2 HB3 GLU 113 - QD2 LEU 93 far 0 96 0 - 8.4-9.3 HB2 LEU 65 - QD2 LEU 93 far 0 90 0 - 8.5-10.3 Violated in 0 structures by 0.00 A. Peak 3268 from c13no.peaks (2.00, 0.80, 23.98 ppm; 3.10 A): 1 out of 6 assignments used, quality = 0.98: HG LEU 93 + QD2 LEU 93 OK 98 98 100 100 2.1-2.1 2.1=100 HB2 PRO 109 - QD2 LEU 93 far 0 92 0 - 3.5-5.2 HB2 ARG 103 - QD2 LEU 93 far 0 97 0 - 6.4-7.4 HB3 GLU 60 - QD2 LEU 393 far 0 100 0 - 6.7-8.2 HB2 GLU 113 - QD2 LEU 93 far 0 97 0 - 8.0-8.7 HB3 PRO 98 - QD2 LEU 93 far 0 89 0 - 9.4-10.8 Violated in 0 structures by 0.00 A. Peak 3269 from c13no.peaks (2.37, 0.80, 23.98 ppm; 4.49 A increased from 3.99 A): 2 out of 6 assignments used, quality = 0.57: HG2 GLN 101 + QD2 LEU 93 OK 40 100 98 41 3.5-4.5 1174/4.6=29, 1221/1342=16 QG GLN 105 + QD2 LEU 93 OK 27 68 40 100 3.6-5.2 3273/2.1=88, 2.3/1342=54...(8) HB2 PRO 58 - QD2 LEU 93 far 0 85 0 - 5.1-6.7 HG3 GLU 60 - QD2 LEU 393 far 0 83 0 - 6.2-7.8 HG2 GLU 114 - QD2 LEU 93 far 0 90 0 - 7.2-8.1 HG2 GLU 85 - QD2 LEU 93 far 0 90 0 - 9.6-11.5 Violated in 0 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 7 assignments used, quality = 0.88: HG3 PRO 109 + QD1 LEU 93 OK 88 100 90 98 2.4-4.2 3266/2.1=80, 2.3/3275=70...(7) HG LEU 89 - QD1 LEU 93 far 0 83 0 - 4.4-6.6 HB2 ARG 108 - QD1 LEU 93 far 0 96 0 - 6.1-7.4 HG3 ARG 103 - QD1 LEU 93 far 0 99 0 - 7.5-9.3 HB2 LEU 62 - QD1 LEU 93 far 0 100 0 - 8.5-9.7 HB2 LEU 86 - QD1 LEU 93 far 0 95 0 - 8.7-10.2 HG3 ARG 123 - QD1 LEU 93 far 0 100 0 - 9.8-13.6 Violated in 4 structures by 0.04 A. Peak 3271 from c13no.peaks (1.94, 0.93, 26.01 ppm; 3.05 A): 1 out of 8 assignments used, quality = 0.94: HB2 LEU 93 + QD1 LEU 93 OK 94 95 100 99 2.0-2.5 3.1=91, 2.9/877=35...(9) HB VAL 104 - QD1 LEU 93 far 2 78 3 - 2.7-5.1 HG LEU 118 - QD1 LEU 93 far 0 98 0 - 4.8-6.2 HB3 GLN 101 - QD1 LEU 93 far 0 99 0 - 5.6-6.7 HB3 ARG 103 - QD1 LEU 93 far 0 65 0 - 7.3-8.7 HG LEU 122 - QD1 LEU 93 far 0 98 0 - 7.9-9.1 HB2 LEU 65 - QD1 LEU 93 far 0 100 0 - 9.3-10.7 HB3 GLU 113 - QD1 LEU 93 far 0 71 0 - 9.9-11.5 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 6 assignments used, quality = 0.98: HG LEU 93 + QD1 LEU 93 OK 98 98 100 100 2.1-2.1 2.1=100 HB2 PRO 109 - QD1 LEU 93 far 0 92 0 - 4.3-6.1 HB2 ARG 103 - QD1 LEU 93 far 0 97 0 - 6.6-7.8 HB3 PRO 98 - QD1 LEU 93 far 0 89 0 - 8.5-10.1 HB3 GLU 60 - QD1 LEU 393 far 0 100 0 - 9.3-10.7 HB2 GLU 113 - QD1 LEU 93 far 0 97 0 - 9.5-10.6 Violated in 0 structures by 0.00 A. Peak 3273 from c13no.peaks (2.37, 0.93, 26.01 ppm; 3.81 A): 1 out of 6 assignments used, quality = 0.67: QG GLN 105 + QD1 LEU 93 OK 67 68 100 98 2.2-3.6 3.4/3279=52, 2.3/1224=48...(8) HG2 GLN 101 - QD1 LEU 93 far 13 100 13 - 3.8-4.6 HB2 PRO 58 - QD1 LEU 93 far 0 85 0 - 7.5-8.7 HG2 GLU 114 - QD1 LEU 93 far 0 90 0 - 8.0-9.1 HG3 GLU 60 - QD1 LEU 393 far 0 83 0 - 8.6-10.2 HB2 PRO 98 - QD1 LEU 93 far 0 71 0 - 9.2-10.6 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 2 assignments used, quality = 0.96: QB ALA 95 + HA LEU 93 OK 96 100 100 96 3.5-3.8 1177/3.6=50, 2.9/1865=48...(8) QG ARG 48 - HA LEU 93 far 0 100 0 - 6.9-10.7 Violated in 0 structures by 0.00 A. Peak 3275 from c13no.peaks (3.62, 0.93, 26.01 ppm; 4.08 A): 1 out of 1 assignment used, quality = 0.77: HD3 PRO 109 + QD1 LEU 93 OK 77 87 93 96 2.7-4.0 2.3/3270=68, 3276/2.1=63...(5) Violated in 3 structures by 0.03 A. Peak 3276 from c13no.peaks (3.62, 0.80, 23.98 ppm; 4.41 A increased from 4.15 A): 1 out of 1 assignment used, quality = 0.68: HD3 PRO 109 + QD2 LEU 93 OK 68 71 98 99 3.8-4.4 2.3/3266=85, 3275/2.1=79...(6) Violated in 1 structures by 0.00 A. Peak 3277 from c13no.peaks (4.02, 1.93, 41.68 ppm; 5.10 A): 0 out of 2 assignments used, quality = 0.00: HA GLU 90 - HB2 LEU 93 lone 1 89 98 1 3.9-4.8 HA PHE 92 - HB2 LEU 93 far 0 63 0 - 5.5-5.7 Violated in 0 structures by 0.00 A. Peak 3278 from c13no.peaks (3.96, 0.80, 23.98 ppm; 3.75 A): 1 out of 10 assignments used, quality = 0.61: HA ALA 115 + QD2 LEU 93 OK 61 76 100 80 2.1-3.1 3.0/3293=41, 2.1/3253=35...(5) HA GLN 105 - QD2 LEU 93 far 7 93 8 - 3.6-5.0 HA PRO 112 - QD2 LEU 93 far 0 83 0 - 4.3-5.3 HA LEU 89 - QD2 LEU 93 far 0 73 0 - 4.5-5.9 HA GLN 91 - QD2 LEU 93 far 0 97 0 - 5.4-6.4 HA GLN 59 - QD2 LEU 93 far 0 100 0 - 6.2-7.3 QA GLY 106 - QD2 LEU 93 far 0 99 0 - 6.4-7.5 QA GLY 121 - QD2 LEU 93 far 0 89 0 - 8.1-9.0 QA GLY 127 - QD2 LEU 93 far 0 99 0 - 8.2-16.8 HA GLN 59 - QD2 LEU 393 far 0 100 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 3279 from c13no.peaks (3.97, 0.93, 26.01 ppm; 3.79 A): 1 out of 9 assignments used, quality = 0.87: HA GLN 105 + QD1 LEU 93 OK 87 100 100 87 2.0-3.0 3.4/3273=51, 3.0/3301=37...(6) HA GLN 91 - QD1 LEU 93 far 0 100 0 - 4.7-6.0 QA GLY 106 - QD1 LEU 93 far 0 81 0 - 5.1-6.2 HA PRO 112 - QD1 LEU 93 far 0 99 0 - 6.1-6.9 HA PHE 92 - QD1 LEU 93 far 0 83 0 - 6.2-6.9 HB3 SER 111 - QD1 LEU 93 far 0 81 0 - 7.9-9.3 QA GLY 127 - QD1 LEU 93 far 0 100 0 - 7.9-17.6 HA GLN 59 - QD1 LEU 93 far 0 89 0 - 8.3-9.0 QA GLY 121 - QD1 LEU 93 far 0 100 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 3280 from c13no.peaks (7.77, 1.93, 41.68 ppm; 4.41 A): 1 out of 4 assignments used, quality = 1.00: H GLY 94 + HB2 LEU 93 OK 100 100 100 100 2.5-3.1 1176=89, 1178/1.8=88...(6) H GLU 90 - HB2 LEU 93 far 0 68 0 - 5.9-6.9 H ALA 117 - HB2 LEU 93 far 0 95 0 - 9.1-10.6 H ALA 61 - HB2 LEU 93 far 0 90 0 - 9.5-10.5 Violated in 0 structures by 0.00 A. Peak 3281 from c13no.peaks (8.13, 1.93, 41.68 ppm; 4.01 A): 1 out of 2 assignments used, quality = 1.00: H LEU 93 + HB2 LEU 93 OK 100 100 100 100 2.1-2.5 4.0=99, 765/1.8=85...(12) H LEU 62 - HB2 LEU 93 far 0 93 0 - 8.1-9.5 Violated in 0 structures by 0.00 A. Peak 3282 from c13no.peaks (8.14, 1.37, 41.68 ppm; 3.83 A): 1 out of 2 assignments used, quality = 0.99: H LEU 93 + HB3 LEU 93 OK 99 99 100 100 3.2-3.6 765=98, 3281/1.8=68...(12) H LEU 62 - HB3 LEU 93 far 0 78 0 - 8.7-10.5 Violated in 0 structures by 0.00 A. Peak 3283 from c13no.peaks (7.78, 1.37, 41.68 ppm; 4.30 A): 1 out of 3 assignments used, quality = 0.99: H GLY 94 + HB3 LEU 93 OK 99 99 100 100 2.7-3.7 1178=97, 1176/1.8=91...(6) H ALA 117 - HB3 LEU 93 far 0 81 0 - 9.2-10.5 H ALA 61 - HB3 LEU 93 far 0 99 0 - 9.6-11.3 Violated in 0 structures by 0.00 A. Peak 3284 from c13no.peaks (6.94, 2.00, 27.63 ppm; 4.89 A increased from 4.60 A): 1 out of 3 assignments used, quality = 0.83: QD PHE 92 + HG LEU 93 OK 83 83 100 100 3.5-4.8 3289/2.1=90, 3296/2.1=68...(9) H LEU 96 - HG LEU 93 far 0 100 0 - 5.8-8.0 HE22 GLN 59 - HG LEU 93 far 0 73 0 - 6.5-8.4 Violated in 0 structures by 0.00 A. Peak 3285 from c13no.peaks (8.14, 2.00, 27.63 ppm; 4.42 A increased from 3.72 A): 1 out of 2 assignments used, quality = 0.96: H LEU 93 + HG LEU 93 OK 96 99 98 100 2.1-4.4 767/2.1=90, 766/2.1=80...(12) H LEU 62 - HG LEU 93 far 0 78 0 - 8.5-11.0 Violated in 0 structures by 0.00 A. Peak 3286 from c13no.peaks (7.80, 1.99, 27.63 ppm; 5.29 A increased from 4.70 A): 2 out of 3 assignments used, quality = 0.83: H GLY 94 + HG LEU 93 OK 73 73 100 100 4.3-5.0 3.6/389=82, 1176/3.0=73...(6) H VAL 77 + QG PRO 75 OK 37 90 60 68 5.1-5.6 294/4.8=68 H ARG 123 - HG LEU 93 far 0 95 0 - 9.8-14.0 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 3 assignments used, quality = 0.00: HA ALA 102 - QD1 LEU 93 far 0 57 0 - 5.3-6.6 HA GLU 114 - QD1 LEU 93 far 0 92 0 - 7.8-9.1 HA GLU 85 - QD1 LEU 93 far 0 60 0 - 9.9-11.1 Violated in 20 structures by 1.70 A. Peak 3288 from c13no.peaks (4.09, 0.80, 23.98 ppm; 4.50 A): 0 out of 6 assignments used, quality = 0.00: HA GLU 114 - QD2 LEU 93 far 0 100 0 - 6.2-7.1 HA LEU 96 - QD2 LEU 93 far 0 83 0 - 7.4-8.2 HA ALA 63 - QD2 LEU 393 far 0 92 0 - 8.0-9.8 HD2 PRO 58 - QD2 LEU 393 far 0 100 0 - 8.2-12.0 HD2 PRO 58 - QD2 LEU 93 far 0 100 0 - 8.3-9.9 HA GLU 85 - QD2 LEU 93 far 0 95 0 - 9.5-10.9 Violated in 20 structures by 1.61 A. Peak 3289 from c13no.peaks (6.93, 0.80, 23.98 ppm; 3.94 A): 1 out of 3 assignments used, quality = 0.95: QD PHE 92 + QD2 LEU 93 OK 95 96 100 99 2.0-2.9 149=70, 2.2/3290=58...(8) HE22 GLN 59 - QD2 LEU 93 far 0 90 0 - 4.4-6.1 H LEU 96 - QD2 LEU 93 far 0 100 0 - 5.3-5.9 Violated in 0 structures by 0.00 A. Peak 3290 from c13no.peaks (7.05, 0.80, 23.98 ppm; 4.42 A): 1 out of 5 assignments used, quality = 0.99: QE PHE 92 + QD2 LEU 93 OK 99 100 100 99 2.5-3.9 2.2/3289=82, 164=60...(7) QD PHE 50 - QD2 LEU 93 far 0 65 0 - 7.8-9.3 QD PHE 50 - QD2 LEU 393 far 0 65 0 - 8.9-11.0 HD2 HIS 51 - QD2 LEU 93 far 0 93 0 - 9.8-15.4 QE PHE 92 - QD2 LEU 393 far 0 100 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 3291 from c13no.peaks (7.64, 0.80, 23.98 ppm; 5.25 A): 1 out of 6 assignments used, quality = 0.74: H ALA 95 + QD2 LEU 93 OK 74 78 100 95 4.6-5.1 439/3294=66, 431/4.6=65...(4) HE21 GLN 59 - QD2 LEU 93 far 2 87 3 - 5.3-6.7 HE21 GLN 101 - QD2 LEU 93 far 0 92 0 - 5.9-6.8 HE21 GLN 64 - QD2 LEU 393 far 0 90 0 - 7.3-9.0 H LEU 122 - QD2 LEU 93 far 0 98 0 - 7.4-8.5 H GLY 57 - QD2 LEU 393 far 0 83 0 - 8.3-10.2 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 5 assignments used, quality = 0.99: H GLY 94 + QD2 LEU 93 OK 99 99 100 100 4.2-4.7 4.6=100 H ALA 117 - QD2 LEU 93 far 0 81 0 - 5.2-6.0 H ALA 61 - QD2 LEU 93 far 0 99 0 - 8.3-9.7 H ARG 123 - QD2 LEU 93 far 0 76 0 - 8.4-9.9 H ALA 61 - QD2 LEU 393 far 0 99 0 - 8.9-10.1 Violated in 0 structures by 0.00 A. Peak 3293 from c13no.peaks (7.96, 0.80, 23.98 ppm; 4.70 A): 1 out of 4 assignments used, quality = 0.90: H ALA 115 + QD2 LEU 93 OK 90 97 98 96 4.2-4.6 3.0/3278=82...(5) H VAL 104 - QD2 LEU 93 far 15 99 15 - 4.6-5.5 H GLY 121 - QD2 LEU 93 far 0 99 0 - 7.4-8.3 H GLY 128 - QD2 LEU 93 far 0 87 0 - 9.2-18.6 Violated in 3 structures by 0.01 A. Peak 3294 from c13no.peaks (8.13, 0.80, 23.98 ppm; 4.03 A): 1 out of 4 assignments used, quality = 1.00: H LEU 93 + QD2 LEU 93 OK 100 100 100 100 2.1-3.3 767=85, 3.0/881=74...(13) H LEU 62 - QD2 LEU 93 far 0 93 0 - 7.0-8.8 H GLN 64 - QD2 LEU 393 far 0 100 0 - 8.3-9.8 H LEU 62 - QD2 LEU 393 far 0 93 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 3295 from c13no.peaks (8.57, 0.80, 23.98 ppm; 5.41 A increased from 4.81 A): 1 out of 3 assignments used, quality = 0.95: H GLN 105 + QD2 LEU 93 OK 95 98 100 97 4.1-5.3 3301/2.1=67, ~3279=67...(5) H GLU 60 - QD2 LEU 393 far 0 97 0 - 7.7-9.1 H GLU 60 - QD2 LEU 93 far 0 97 0 - 8.5-9.6 Violated in 0 structures by 0.00 A. Peak 3296 from c13no.peaks (6.93, 0.93, 26.01 ppm; 5.16 A increased from 4.86 A): 1 out of 3 assignments used, quality = 0.96: QD PHE 92 + QD1 LEU 93 OK 96 96 100 100 4.4-5.2 3289/2.1=97, 3284/2.1=80...(8) H LEU 96 - QD1 LEU 93 far 0 100 0 - 6.7-7.5 HE22 GLN 59 - QD1 LEU 93 far 0 90 0 - 7.0-8.5 Violated in 0 structures by 0.00 A. Peak 3297 from c13no.peaks (7.25, 0.93, 26.01 ppm; 5.24 A): 1 out of 2 assignments used, quality = 0.99: HE21 GLN 105 + QD1 LEU 93 OK 99 99 100 100 2.3-3.8 2.3/3273=97, 1224=88...(8) QD PHE 47 - QD1 LEU 93 far 0 99 0 - 8.9-10.3 Violated in 0 structures by 0.00 A. Peak 3298 from c13no.peaks (7.78, 0.93, 26.01 ppm; 4.91 A increased from 4.62 A): 1 out of 3 assignments used, quality = 0.99: H GLY 94 + QD1 LEU 93 OK 99 99 100 100 4.3-4.7 4.6=100 H ALA 117 - QD1 LEU 93 far 0 81 0 - 7.1-8.4 H ARG 123 - QD1 LEU 93 far 0 76 0 - 9.7-11.3 Violated in 0 structures by 0.00 A. Peak 3299 from c13no.peaks (7.95, 0.93, 26.01 ppm; 5.50 A increased from 5.03 A): 1 out of 4 assignments used, quality = 0.39: H VAL 104 + QD1 LEU 93 OK 39 90 73 59 4.6-5.8 4.7/3301=59 H ALA 115 - QD1 LEU 93 far 12 100 13 - 5.4-6.6 H GLY 128 - QD1 LEU 93 far 0 97 0 - 8.1-18.6 H GLY 121 - QD1 LEU 93 far 0 90 0 - 8.9-10.0 Violated in 9 structures by 0.11 A. Peak 3300 from c13no.peaks (8.13, 0.93, 26.01 ppm; 4.17 A): 1 out of 2 assignments used, quality = 1.00: H LEU 93 + QD1 LEU 93 OK 100 100 100 100 3.2-3.9 766=96, 767/2.1=87...(12) H LEU 62 - QD1 LEU 93 far 0 93 0 - 8.9-10.0 Violated in 0 structures by 0.00 A. Peak 3301 from c13no.peaks (8.55, 0.93, 26.01 ppm; 5.09 A): 1 out of 1 assignment used, quality = 0.71: H GLN 105 + QD1 LEU 93 OK 71 71 100 100 3.2-4.5 3.0/3279=89, 4.4/3273=69...(6) 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 = 0.95: HE22 GLN 101 + HA2 GLY 94 OK 95 99 100 96 3.4-3.7 ~455=72, 456/1.8=47...(5) HE22 GLN 105 - HA2 GLY 94 far 0 71 0 - 4.6-6.1 Violated in 0 structures by 0.00 A. Peak 3303 from c13no.peaks (7.63, 3.76, 46.54 ppm; 3.75 A): 1 out of 4 assignments used, quality = 0.93: H ALA 95 + HA2 GLY 94 OK 93 93 100 100 3.1-3.2 3.6=100 HE21 GLN 101 - HA2 GLY 94 far 0 99 0 - 3.9-4.7 HE21 GLN 59 - HA2 GLY 94 far 0 97 0 - 7.9-10.2 H PHE 47 - HA2 GLY 94 far 0 78 0 - 9.2-11.8 Violated in 0 structures by 0.00 A. Peak 3304 from c13no.peaks (7.78, 3.76, 46.54 ppm; 3.55 A): 1 out of 2 assignments used, quality = 0.99: H GLY 94 + HA2 GLY 94 OK 99 99 100 100 2.3-2.3 2.9=100 H ALA 61 - HA2 GLY 94 far 0 99 0 - 7.0-8.4 Violated in 0 structures by 0.00 A. Peak 3305 from c13no.peaks (8.14, 3.76, 46.54 ppm; 5.26 A increased from 4.95 A): 1 out of 4 assignments used, quality = 0.98: H LEU 93 + HA2 GLY 94 OK 98 99 100 100 4.8-5.2 422/2.9=96, 439/3.6=74...(4) H LEU 62 - HA2 GLY 94 far 0 78 0 - 6.6-8.4 HE1 HIS 51 - HA2 GLY 94 far 0 90 0 - 8.2-12.0 H GLN 64 - HA2 GLY 94 far 0 95 0 - 10.0-12.4 Violated in 0 structures by 0.00 A. Peak 3306 from c13no.peaks (6.72, 3.79, 46.54 ppm; 4.61 A): 1 out of 2 assignments used, quality = 0.96: HE22 GLN 101 + HA3 GLY 94 OK 96 99 100 97 1.8-2.5 1.7/455=88, 456/1.8=47...(4) HE22 GLN 105 - HA3 GLY 94 poor 12 71 35 48 3.9-5.1 521/1.8=40, 433/2.9=12 Violated in 0 structures by 0.00 A. Peak 3307 from c13no.peaks (7.63, 3.79, 46.54 ppm; 3.81 A): 2 out of 3 assignments used, quality = 1.00: HE21 GLN 101 + HA3 GLY 94 OK 97 99 100 98 2.5-3.1 455=90, 1.7/3306=48...(5) H ALA 95 + HA3 GLY 94 OK 93 93 100 100 3.2-3.4 3.6=100 HE21 GLN 59 - HA3 GLY 94 far 0 97 0 - 7.7-9.9 Violated in 0 structures by 0.00 A. Peak 3308 from c13no.peaks (7.79, 3.79, 46.54 ppm; 3.65 A): 1 out of 2 assignments used, quality = 0.93: H GLY 94 + HA3 GLY 94 OK 93 93 100 100 2.7-2.8 2.9=100 H ALA 61 - HA3 GLY 94 far 0 100 0 - 7.8-9.7 Violated in 0 structures by 0.00 A. Peak 3309 from c13no.peaks (8.14, 3.79, 46.54 ppm; 5.50 A increased from 4.90 A): 1 out of 3 assignments used, quality = 0.98: H LEU 93 + HA3 GLY 94 OK 98 99 100 100 5.1-5.5 422/2.9=98, 439/3.6=79 HE1 HIS 51 - HA3 GLY 94 far 0 90 0 - 7.7-11.7 H LEU 62 - HA3 GLY 94 far 0 78 0 - 7.7-9.7 Violated in 1 structures by 0.00 A. Peak 3310 from c13no.peaks (1.87, 1.61, 20.52 ppm; 4.41 A increased from 3.71 A): 2 out of 9 assignments used, quality = 0.98: HG LEU 96 + QB ALA 95 OK 97 99 100 98 2.4-4.3 2.1/3311=75, 1185/3.6=70...(9) QB ALA 61 + QB ALA 95 OK 26 65 63 65 2.6-5.1 1667/1723=37...(6) HG2 GLN 91 - QB ALA 95 far 0 63 0 - 5.4-7.3 QB ALA 61 - QB ALA 395 far 0 65 0 - 7.1-8.3 HB2 LEU 122 - QB ALA 95 far 0 87 0 - 8.1-10.6 HG LEU 96 - QB ALA 395 far 0 99 0 - 8.3-10.1 QB ARG 66 - QB ALA 95 far 0 100 0 - 8.5-11.2 HB3 PRO 109 - QB ALA 95 far 0 83 0 - 9.0-10.1 QB ARG 66 - QB ALA 395 far 0 100 0 - 9.4-12.5 Violated in 0 structures by 0.00 A. Peak 3311 from c13no.peaks (-0.07, 1.61, 20.52 ppm; 4.31 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 96 + QB ALA 95 OK 100 100 100 100 1.8-3.7 1189/3.6=59, 2.1/3310=55...(18) QD2 LEU 96 - QB ALA 395 far 0 100 0 - 6.3-7.5 Violated in 0 structures by 0.00 A. Peak 3312 from c13no.peaks (-0.07, 4.07, 53.19 ppm; 3.81 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 96 + HA LEU 96 OK 99 99 100 100 2.4-3.7 3.7=100 QD2 LEU 96 - HA LEU 396 far 0 99 0 - 8.3-9.5 Violated in 0 structures by 0.00 A. Peak 3313 from c13no.peaks (0.55, 1.87, 25.04 ppm; 3.91 A): 1 out of 1 assignment used, quality = 0.99: QD1 LEU 96 + HG LEU 96 OK 99 99 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 3314 from c13no.peaks (-0.07, 0.54, 26.34 ppm; 3.16 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 96 + QD1 LEU 96 OK 99 99 100 100 1.9-2.1 2.1=100 QD2 LEU 96 - QD1 LEU 396 far 0 99 0 - 8.7-9.8 Violated in 0 structures by 0.00 A. Peak 3316 from c13no.peaks (2.05, 0.92, 41.54 ppm; 4.57 A): 2 out of 6 assignments used, quality = 0.91: HB2 GLN 101 + HB3 LEU 96 OK 78 98 80 100 4.4-4.9 3506/3.1=61, 1184/3.8=49...(18) HB3 PRO 58 + HB3 LEU 96 OK 59 65 93 98 2.3-4.6 1747/3.1=61, 3345/3.0=53...(15) HB3 PRO 97 - HB3 LEU 96 far 0 95 0 - 5.5-5.7 QB GLU 99 - HB3 LEU 96 far 0 100 0 - 5.6-7.3 HG3 GLN 101 - HB3 LEU 96 far 0 100 0 - 7.2-7.6 HB3 PRO 58 - HB3 LEU 396 far 0 65 0 - 9.3-10.6 Violated in 0 structures by 0.00 A. Peak 3317 from c13no.peaks (0.91, 0.54, 26.34 ppm; 3.21 A increased from 2.85 A): 1 out of 6 assignments used, quality = 1.00: HB3 LEU 96 + QD1 LEU 96 OK 100 100 100 100 3.0-3.2 3.1=100 QG2 ILE 100 - QD1 LEU 96 far 0 90 0 - 3.7-4.6 QD1 LEU 93 - QD1 LEU 96 far 0 85 0 - 4.6-5.2 QD1 LEU 118 - QD1 LEU 96 far 0 90 0 - 5.9-6.6 QD2 LEU 118 - QD1 LEU 96 far 0 100 0 - 6.9-7.4 QG1 VAL 88 - QD1 LEU 96 far 0 98 0 - 7.7-9.0 Violated in 0 structures by 0.00 A. Peak 3318 from c13no.peaks (0.79, 0.54, 26.34 ppm; 3.05 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 93 - QD1 LEU 96 far 2 100 3 - 3.1-3.9 QD1 LEU 89 - QD1 LEU 96 far 0 76 0 - 7.3-9.7 Violated in 20 structures by 0.70 A. Peak 3319 from c13no.peaks (1.09, 0.54, 26.34 ppm; 3.34 A): 1 out of 2 assignments used, quality = 1.00: QG1 VAL 119 + QD1 LEU 96 OK 100 100 100 100 1.7-2.0 3951=99, 3949/2.1=67...(13) QG2 VAL 88 - QD1 LEU 96 far 0 78 0 - 9.5-10.8 Violated in 0 structures by 0.00 A. Peak 3320 from c13no.peaks (1.40, 0.54, 26.34 ppm; 4.62 A increased from 4.10 A): 2 out of 4 assignments used, quality = 0.77: HB3 LEU 93 + QD1 LEU 96 OK 65 65 100 100 3.7-4.5 2.9/3332=83, 3.0/3265=65...(7) QB ALA 115 + QD1 LEU 96 OK 33 98 35 95 4.3-5.2 1688/165=63...(4) HG LEU 62 - QD1 LEU 96 far 0 100 0 - 8.3-10.4 HG LEU 62 - QD1 LEU 396 far 0 100 0 - 9.0-12.5 Violated in 0 structures by 0.00 A. Peak 3321 from c13no.peaks (1.55, 0.54, 26.34 ppm; 3.53 A): 2 out of 7 assignments used, quality = 1.00: HB2 LEU 96 + QD1 LEU 96 OK 100 100 100 100 2.0-2.4 3.1=100 HG12 ILE 100 + QD1 LEU 96 OK 26 63 43 97 2.6-4.8 2.9/3463=40, ~3472=39...(17) HB3 LEU 122 - QD1 LEU 96 far 0 83 0 - 5.0-8.0 QB ALA 63 - QD1 LEU 396 far 0 100 0 - 6.3-8.2 QB ALA 117 - QD1 LEU 96 far 0 65 0 - 7.1-8.0 QB ALA 63 - QD1 LEU 96 far 0 100 0 - 9.0-10.7 QG ARG 108 - QD1 LEU 96 far 0 81 0 - 9.9-11.0 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 6 assignments used, quality = 1.00: HG LEU 96 + QD1 LEU 96 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 122 - QD1 LEU 96 far 0 57 0 - 4.3-7.4 QB ALA 61 - QD1 LEU 96 far 0 92 0 - 5.7-7.9 HB3 PRO 109 - QD1 LEU 96 far 0 99 0 - 8.1-9.6 QB ALA 61 - QD1 LEU 396 far 0 92 0 - 8.5-9.8 HB2 ARG 124 - QD1 LEU 96 far 0 85 0 - 9.8-12.8 Violated in 0 structures by 0.00 A. Peak 3323 from c13no.peaks (2.05, 0.54, 26.34 ppm; 3.72 A): 2 out of 8 assignments used, quality = 0.99: HB2 GLN 101 + QD1 LEU 96 OK 98 98 100 100 1.9-2.7 3.0/3331=57, 3506=51...(22) HB3 PRO 58 + QD1 LEU 96 OK 33 65 55 93 3.6-4.3 1747/2.1=51, 3345/3.7=30...(13) HG3 GLN 101 - QD1 LEU 96 far 17 100 18 - 3.6-4.3 QB GLU 99 - QD1 LEU 96 far 0 100 0 - 5.8-7.3 HB3 PRO 97 - QD1 LEU 96 far 0 95 0 - 6.2-6.7 HB3 PRO 58 - QD1 LEU 396 far 0 65 0 - 8.8-9.9 HB2 GLU 125 - QD1 LEU 96 far 0 97 0 - 9.2-13.1 QG PRO 126 - QD1 LEU 96 far 0 83 0 - 9.8-14.5 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 6 assignments used, quality = 1.00: HG2 GLN 101 + QD1 LEU 96 OK 99 99 100 100 2.4-3.1 3503=92, 1.8/4092=65...(16) HB2 PRO 58 + QD1 LEU 96 OK 59 71 85 98 3.1-4.2 ~1747=50, ~8178=48...(15) HG3 GLU 60 - QD1 LEU 396 far 0 93 0 - 4.6-7.5 QG GLU 99 - QD1 LEU 96 far 0 57 0 - 5.1-6.9 HB2 PRO 58 - QD1 LEU 396 far 0 71 0 - 9.0-9.8 HG3 GLU 60 - QD1 LEU 96 far 0 93 0 - 9.8-11.7 Violated in 0 structures by 0.00 A. Peak 3325 from c13no.peaks (3.23, 0.54, 26.34 ppm; 4.78 A): 1 out of 5 assignments used, quality = 1.00: HD3 PRO 97 + QD1 LEU 96 OK 100 100 100 100 3.7-4.3 4.7=100 QD ARG 103 - QD1 LEU 96 far 0 97 0 - 6.0-7.9 HB2 PHE 50 - QD1 LEU 96 far 0 68 0 - 8.0-10.3 QD ARG 124 - QD1 LEU 96 far 0 96 0 - 8.9-13.2 HB2 PHE 50 - QD1 LEU 396 far 0 68 0 - 9.1-13.2 Violated in 0 structures by 0.00 A. Peak 3326 from c13no.peaks (1.55, -0.07, 21.49 ppm; 3.81 A): 2 out of 6 assignments used, quality = 1.00: HB2 LEU 96 + QD2 LEU 96 OK 100 100 100 100 2.7-3.2 3.1=100 HG12 ILE 100 + QD2 LEU 96 OK 27 63 43 99 3.2-4.9 2.1/3472=78, 2.9/3464=46...(17) QB ALA 63 - QD2 LEU 396 far 0 100 0 - 5.9-8.2 HB3 LEU 122 - QD2 LEU 96 far 0 83 0 - 6.0-9.0 QB ALA 117 - QD2 LEU 96 far 0 65 0 - 6.8-7.7 QB ALA 63 - QD2 LEU 96 far 0 100 0 - 8.4-10.8 Violated in 0 structures by 0.00 A. Peak 3327 from c13no.peaks (3.23, -0.07, 21.49 ppm; 3.99 A): 1 out of 6 assignments used, quality = 1.00: HD3 PRO 97 + QD2 LEU 96 OK 100 100 100 100 3.5-3.9 3414=89, 2728/3472=63...(14) QD ARG 103 - QD2 LEU 96 far 0 97 0 - 6.9-9.2 HB2 PHE 50 - QD2 LEU 396 far 0 68 0 - 7.5-11.3 QD ARG 124 - QD2 LEU 96 far 0 96 0 - 8.3-12.7 HB2 PHE 50 - QD2 LEU 96 far 0 68 0 - 8.6-10.8 HD3 PRO 97 - QD2 LEU 396 far 0 100 0 - 9.7-10.9 Violated in 1 structures by 0.00 A. Peak 3328 from c13no.peaks (1.56, 1.87, 25.04 ppm; 4.39 A): 2 out of 5 assignments used, quality = 0.97: 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 37 83 45 99 3.4-5.1 ~3472=60, 3468/2.1=51...(11) HB3 LEU 122 - HG LEU 96 far 0 96 0 - 6.4-11.4 QB ALA 63 - HG LEU 396 far 0 99 0 - 7.5-10.3 QB ALA 63 - HG LEU 96 far 0 99 0 - 9.8-13.6 Violated in 0 structures by 0.00 A. Peak 3329 from c13no.peaks (0.92, 1.87, 25.04 ppm; 4.30 A): 2 out of 6 assignments used, quality = 1.00: HB3 LEU 96 + HG LEU 96 OK 100 100 100 100 2.4-2.7 3.0=100 QG2 ILE 100 + HG LEU 96 OK 38 73 53 98 2.6-6.2 ~3463=46, ~3472=45...(13) QD1 LEU 93 - HG LEU 96 far 0 97 0 - 6.9-7.7 QD1 LEU 118 - HG LEU 96 far 0 99 0 - 7.5-9.4 QD2 LEU 118 - HG LEU 96 far 0 98 0 - 8.1-10.0 QG1 VAL 88 - HG LEU 96 far 0 89 0 - 9.4-11.9 Violated in 0 structures by 0.00 A. Peak 3330 from c13no.peaks (3.76, 1.87, 25.04 ppm; 4.26 A): 0 out of 4 assignments used, quality = 0.00: HA LEU 93 - HG LEU 96 far 0 98 0 - 4.6-6.1 HA3 GLY 94 - HG LEU 96 far 0 65 0 - 4.9-7.4 HA2 GLY 94 - HG LEU 96 far 0 100 0 - 5.8-8.5 HA LEU 62 - HG LEU 96 far 0 83 0 - 9.1-13.3 Violated in 18 structures by 0.73 A. Peak 3331 from c13no.peaks (3.56, 0.54, 26.34 ppm; 3.66 A): 1 out of 1 assignment used, quality = 1.00: HA GLN 101 + QD1 LEU 96 OK 100 100 100 100 2.1-2.6 3500=90, 3501/3591=57...(24) Violated in 0 structures by 0.00 A. Peak 3332 from c13no.peaks (3.75, 0.54, 26.34 ppm; 3.59 A increased from 3.38 A): 1 out of 4 assignments used, quality = 0.99: HA LEU 93 + QD1 LEU 96 OK 99 100 100 99 2.7-3.5 3261=91, 389/3265=33...(11) HA2 GLY 94 - QD1 LEU 96 far 0 100 0 - 4.6-5.9 HA LEU 62 - QD1 LEU 96 far 0 65 0 - 7.8-9.8 HD3 PRO 126 - QD1 LEU 96 far 0 78 0 - 10.0-15.2 Violated in 1 structures by 0.00 A. Peak 3333 from c13no.peaks (2.37, 0.92, 41.54 ppm; 5.50 A increased from 5.15 A): 1 out of 5 assignments used, quality = 0.48: HB2 PRO 58 + HB3 LEU 96 OK 48 71 68 100 3.5-5.7 ~1747=67, ~8178=65...(15) QG GLU 99 - HB3 LEU 96 poor 7 57 60 21 4.4-6.3 2230/3467=18, 3337/1.8=2 HG2 GLN 101 - HB3 LEU 96 far 0 99 0 - 6.0-6.6 HG3 GLU 60 - HB3 LEU 396 far 0 93 0 - 6.3-10.3 HB2 PRO 58 - HB3 LEU 396 far 0 71 0 - 9.8-11.1 Violated in 11 structures by 0.11 A. Peak 3334 from c13no.peaks (3.23, 0.92, 41.54 ppm; 5.18 A): 1 out of 2 assignments used, quality = 1.00: HD3 PRO 97 + HB3 LEU 96 OK 100 100 100 100 1.8-2.0 4.7=100 QD ARG 103 - HB3 LEU 96 far 0 97 0 - 7.5-10.2 Violated in 0 structures by 0.00 A. Peak 3335 from c13no.peaks (3.57, 0.92, 41.54 ppm; 5.50 A increased from 5.15 A): 1 out of 1 assignment used, quality = 0.86: HA GLN 101 + HB3 LEU 96 OK 86 98 88 100 5.0-5.6 3509/1.8=97, 3331/3.1=91...(20) Violated in 11 structures by 0.05 A. Peak 3336 from c13no.peaks (3.79, 0.92, 41.54 ppm; 4.91 A): 1 out of 5 assignments used, quality = 0.68: HD2 PRO 97 + HB3 LEU 96 OK 68 68 100 100 2.9-3.2 4.7=100 HD3 PRO 58 - HB3 LEU 96 far 0 76 0 - 5.3-6.6 HD3 PRO 58 - HB3 LEU 396 far 0 76 0 - 5.8-7.5 HA3 GLY 94 - HB3 LEU 96 far 0 100 0 - 6.6-7.8 HA VAL 104 - HB3 LEU 96 far 0 100 0 - 9.5-10.7 Violated in 0 structures by 0.00 A. Peak 3337 from c13no.peaks (2.37, 1.54, 41.54 ppm; 5.20 A increased from 4.62 A): 2 out of 4 assignments used, quality = 1.00: HG2 GLN 101 + HB2 LEU 96 OK 99 99 100 100 4.5-5.1 3503/3.1=85, 434/3509=77...(15) HB2 PRO 58 + HB2 LEU 96 OK 35 71 50 100 4.4-6.2 3333/1.8=65, ~1747=61...(14) QG GLU 99 - HB2 LEU 96 lone 4 57 60 11 4.0-6.1 3333/1.8=10 HG3 GLU 60 - HB2 LEU 396 far 0 93 0 - 7.1-10.9 Violated in 0 structures by 0.00 A. Peak 3338 from c13no.peaks (3.23, 1.54, 41.54 ppm; 5.02 A): 1 out of 2 assignments used, quality = 0.97: HD3 PRO 97 + HB2 LEU 96 OK 97 97 100 100 2.0-2.5 4.7=100 QD ARG 103 - HB2 LEU 96 far 0 85 0 - 7.0-9.3 Violated in 0 structures by 0.00 A. Peak 3339 from c13no.peaks (3.57, 1.54, 41.54 ppm; 4.80 A): 1 out of 1 assignment used, quality = 0.98: HA GLN 101 + HB2 LEU 96 OK 98 98 100 100 3.4-4.1 3509=97, 3331/3.1=80...(21) Violated in 0 structures by 0.00 A. Peak 3340 from c13no.peaks (3.78, 1.54, 41.54 ppm; 4.70 A): 0 out of 3 assignments used, quality = 0.00: HA3 GLY 94 - HB2 LEU 96 far 0 100 0 - 5.5-6.6 HA2 GLY 94 - HB2 LEU 96 far 0 65 0 - 6.9-7.9 HA VAL 104 - HB2 LEU 96 far 0 95 0 - 8.4-9.6 Violated in 20 structures by 1.05 A. Peak 3341 from c13no.peaks (3.80, 4.07, 53.19 ppm; 3.83 A): 1 out of 4 assignments used, quality = 0.85: HD2 PRO 97 + HA LEU 96 OK 85 85 100 100 2.4-2.5 3.8=100 HD3 PRO 58 - HA LEU 96 far 0 90 0 - 4.8-5.7 HA3 GLY 94 - HA LEU 96 far 0 97 0 - 5.6-6.8 HD3 PRO 58 - HA LEU 396 far 0 90 0 - 5.7-6.7 Violated in 0 structures by 0.00 A. Peak 3342 from c13no.peaks (3.23, 4.07, 53.19 ppm; 4.21 A): 1 out of 2 assignments used, quality = 0.97: HD3 PRO 97 + HA LEU 96 OK 97 97 100 100 2.6-2.7 3.8=100 QD ARG 103 - HA LEU 96 far 0 85 0 - 9.4-11.9 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 = 0.49: QB TYR 52 + HA LEU 96 OK 49 87 100 56 3.5-4.7 ~249=36, 2060/3.7=20 QB TYR 52 - HA LEU 396 far 0 87 0 - 7.8-8.5 Violated in 1 structures by 0.00 A. Peak 3344 from c13no.peaks (2.28, 4.07, 53.19 ppm; 4.76 A): 2 out of 7 assignments used, quality = 0.70: HG2 PRO 97 + HA LEU 96 OK 62 100 100 62 4.6-4.7 ~3374=28, ~3412=23...(4) HG2 PRO 58 + HA LEU 96 OK 22 76 30 97 4.4-6.8 2.3/3345=76, ~8254=32...(12) HB VAL 119 - HA LEU 96 far 0 93 0 - 5.6-7.0 QG GLU 54 - HA LEU 396 far 0 83 0 - 5.6-8.1 HG2 PRO 58 - HA LEU 396 far 0 76 0 - 7.3-8.7 QG GLU 54 - HA LEU 96 far 0 83 0 - 8.3-9.9 QG GLU 125 - HA LEU 96 far 0 83 0 - 10.0-17.2 Violated in 0 structures by 0.00 A. Peak 3345 from c13no.peaks (2.06, 4.07, 53.19 ppm; 4.60 A): 1 out of 6 assignments used, quality = 0.93: HB3 PRO 58 + HA LEU 96 OK 93 96 100 98 1.7-3.9 1747/3.7=63, 8254/2.9=42...(14) HB2 GLN 101 - HA LEU 96 far 15 99 15 - 4.7-5.0 HB3 PRO 97 - HA LEU 96 far 0 63 0 - 4.9-4.9 QB GLU 99 - HA LEU 96 far 0 89 0 - 6.6-8.1 HG3 GLN 101 - HA LEU 96 far 0 97 0 - 7.5-7.8 HB3 PRO 58 - HA LEU 396 far 0 96 0 - 8.5-10.2 Violated in 0 structures by 0.00 A. Peak 3346 from c13no.peaks (6.54, -0.07, 21.49 ppm; 4.25 A): 2 out of 2 assignments used, quality = 1.00: QE TYR 52 + QD2 LEU 96 OK 100 100 100 100 2.0-3.7 240=100, 3485/3472=60...(14) QE TYR 52 + QD2 LEU 396 OK 26 100 35 75 4.1-5.0 2.2/8339=37, ~8340=28...(6) Violated in 0 structures by 0.00 A. Peak 3347 from c13no.peaks (6.93, -0.07, 21.49 ppm; 3.53 A): 2 out of 6 assignments used, quality = 0.97: H LEU 96 + QD2 LEU 96 OK 90 100 90 100 1.8-3.6 1189=79, 1185/2.1=70...(16) HE22 GLN 59 + QD2 LEU 96 OK 67 89 95 80 1.6-3.5 3353/2.1=22, 3360/2.1=22...(12) QD PHE 92 - QD2 LEU 96 far 0 95 0 - 4.2-5.9 HE22 GLN 59 - QD2 LEU 396 far 0 89 0 - 7.7-9.6 H LEU 96 - QD2 LEU 396 far 0 100 0 - 9.0-10.7 QD PHE 92 - QD2 LEU 396 far 0 95 0 - 9.0-10.2 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 1 assignment used, quality = 0.00: HE22 GLN 64 - QD2 LEU 396 far 0 73 0 - 6.7-9.3 Violated in 20 structures by 4.56 A. Peak 3349 from c13no.peaks (7.04, -0.07, 21.49 ppm; 4.26 A): 1 out of 6 assignments used, quality = 0.92: QE PHE 92 + QD2 LEU 96 OK 92 100 93 100 2.9-4.6 167=93, 165/2.1=77...(14) QD PHE 50 - QD2 LEU 396 far 0 78 0 - 5.7-8.5 HD2 HIS 51 - QD2 LEU 96 far 0 98 0 - 5.9-12.0 QD PHE 50 - QD2 LEU 96 far 0 78 0 - 6.0-8.1 QE PHE 92 - QD2 LEU 396 far 0 100 0 - 8.2-9.5 HD2 HIS 51 - QD2 LEU 396 far 0 98 0 - 8.4-11.9 Violated in 5 structures by 0.03 A. Peak 3350 from c13no.peaks (7.63, -0.07, 21.49 ppm; 4.89 A): 3 out of 10 assignments used, quality = 0.97: HE21 GLN 59 + QD2 LEU 96 OK 88 98 98 92 2.1-4.1 1.7/3347=43, ~3360=27...(10) H ALA 95 + QD2 LEU 96 OK 59 95 63 100 3.9-5.9 1113/2.1=78, 2.9/3311=77...(9) H GLY 57 + QD2 LEU 396 OK 36 97 100 38 3.1-3.6 400/240=17, 400/8329=16...(4) H LEU 122 - QD2 LEU 96 far 0 87 0 - 5.4-7.5 HE21 GLN 101 - QD2 LEU 96 far 0 99 0 - 5.4-5.7 HE21 GLN 64 - QD2 LEU 396 far 0 71 0 - 6.3-8.8 HE21 GLN 59 - QD2 LEU 396 far 0 98 0 - 6.8-9.0 H GLY 57 - QD2 LEU 96 far 0 97 0 - 6.8-8.3 HE21 GLN 64 - QD2 LEU 96 far 0 71 0 - 9.7-12.5 H ALA 95 - QD2 LEU 396 far 0 95 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 3351 from c13no.peaks (7.91, -0.07, 21.49 ppm; 5.26 A): 1 out of 2 assignments used, quality = 0.97: H VAL 119 + QD2 LEU 96 OK 97 99 98 100 4.6-5.3 1315=98, 3969/3949=96...(7) H GLN 91 - QD2 LEU 96 far 0 99 0 - 9.4-11.3 Violated in 2 structures by 0.00 A. Peak 3352 from c13no.peaks (8.49, -0.07, 21.49 ppm; 5.24 A): 2 out of 4 assignments used, quality = 1.00: H GLN 101 + QD2 LEU 96 OK 99 99 100 100 4.3-5.3 1140/2.1=92, 1141=84...(18) H GLN 59 + QD2 LEU 96 OK 78 100 80 97 3.3-5.9 4.0/1747=73, 841/1753=59...(8) H ALA 116 - QD2 LEU 96 far 0 92 0 - 5.5-7.2 H GLN 59 - QD2 LEU 396 far 0 100 0 - 5.6-6.8 Violated in 0 structures by 0.00 A. Peak 3353 from c13no.peaks (6.92, 0.54, 26.34 ppm; 3.70 A): 3 out of 6 assignments used, quality = 0.99: H LEU 96 + QD1 LEU 96 OK 96 96 100 100 1.5-2.6 1188=90, 1185/2.1=72...(14) HE22 GLN 59 + QD1 LEU 96 OK 70 98 85 84 2.7-3.9 3347/2.1=30...(9) QD PHE 92 + QD1 LEU 96 OK 30 100 30 99 3.4-4.5 2.2/165=59, 148=51...(13) HE22 GLN 107 - QD1 LEU 96 far 0 76 0 - 7.6-8.5 H PHE 50 - QD1 LEU 96 far 0 63 0 - 8.2-11.3 HE22 GLN 59 - QD1 LEU 396 far 0 98 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 3354 from c13no.peaks (7.04, 0.54, 26.34 ppm; 4.37 A): 1 out of 5 assignments used, quality = 0.97: QE PHE 92 + QD1 LEU 96 OK 97 97 100 100 3.0-4.0 165=96, 3349/2.1=74...(14) QD PHE 50 - QD1 LEU 96 far 0 93 0 - 5.9-7.9 HD2 HIS 51 - QD1 LEU 96 far 0 100 0 - 6.0-12.4 QD PHE 50 - QD1 LEU 396 far 0 93 0 - 7.5-10.2 QE PHE 92 - QD1 LEU 396 far 0 97 0 - 9.4-10.6 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 7 assignments used, quality = 1.00: HE21 GLN 101 + QD1 LEU 96 OK 100 100 100 100 2.9-3.7 1201=94, 1198/3.1=71...(12) H ALA 95 + QD1 LEU 96 OK 100 100 100 100 2.9-4.2 1113=80, 452/1188=74...(10) HE21 GLN 59 + QD1 LEU 96 OK 59 100 70 84 3.2-5.1 1.7/3353=35, 3350/2.1=34...(6) H GLY 57 - QD1 LEU 396 far 0 100 0 - 5.6-6.2 H LEU 122 - QD1 LEU 96 far 0 68 0 - 5.7-7.4 HE21 GLN 59 - QD1 LEU 396 far 0 100 0 - 8.5-10.1 H GLY 57 - QD1 LEU 96 far 0 100 0 - 8.8-9.4 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 4 assignments used, quality = 0.87: H VAL 104 + QD1 LEU 96 OK 87 87 100 100 4.4-5.0 2.8/3591=96, 725=79...(6) H GLY 121 - QD1 LEU 96 far 0 87 0 - 6.4-7.7 H ALA 115 - QD1 LEU 96 far 0 100 0 - 7.2-8.3 H GLY 128 - QD1 LEU 96 far 0 99 0 - 9.3-16.3 Violated in 3 structures by 0.00 A. Peak 3357 from c13no.peaks (8.12, 0.54, 26.34 ppm; 5.50 A increased from 5.02 A): 1 out of 4 assignments used, quality = 0.73: H LEU 93 + QD1 LEU 96 OK 73 97 75 100 4.8-5.8 3.0/3332=96, 440/148=70...(9) H LEU 62 - QD1 LEU 96 far 0 100 0 - 6.7-8.8 H GLN 64 - QD1 LEU 396 far 0 100 0 - 9.0-11.4 H LEU 62 - QD1 LEU 396 far 0 100 0 - 9.4-10.8 Violated in 9 structures by 0.10 A. Peak 3358 from c13no.peaks (8.49, 0.54, 26.34 ppm; 4.72 A): 1 out of 6 assignments used, quality = 0.99: H GLN 101 + QD1 LEU 96 OK 99 99 100 100 2.7-3.4 1140=99, 3.0/3331=83...(23) H GLN 59 - QD1 LEU 96 far 5 100 5 - 4.8-6.4 H ALA 116 - QD1 LEU 96 far 0 92 0 - 5.4-6.8 H GLN 59 - QD1 LEU 396 far 0 100 0 - 7.4-8.2 H GLY 127 - QD1 LEU 96 far 0 100 0 - 9.6-15.6 H LEU 89 - QD1 LEU 96 far 0 89 0 - 9.7-11.1 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 = 0.25: H GLN 105 + QD1 LEU 96 OK 25 98 25 100 5.5-5.8 1220=97, 3.5/3591=96...(5) H GLU 60 - QD1 LEU 396 far 0 97 0 - 6.3-7.6 H GLU 60 - QD1 LEU 96 far 0 97 0 - 6.7-8.1 Violated in 17 structures by 0.13 A. Peak 3360 from c13no.peaks (6.92, 1.87, 25.04 ppm; 3.83 A): 2 out of 5 assignments used, quality = 0.98: H LEU 96 + HG LEU 96 OK 96 96 100 100 1.4-3.7 1185=96, 1188/2.1=67...(7) HE22 GLN 59 + HG LEU 96 OK 57 98 73 81 2.8-5.1 3347/2.1=32, 3353/2.1=26...(8) QD PHE 92 - HG LEU 96 far 0 100 0 - 5.0-7.1 HE22 GLN 107 - HG LEU 96 far 0 76 0 - 9.6-12.3 HE22 GLN 59 - HG LEU 396 far 0 98 0 - 9.9-12.9 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 8 assignments used, quality = 0.91: HE21 GLN 59 + HG LEU 96 OK 68 98 78 89 4.3-6.4 3350/2.1=43, 1.7/3360=38...(6) HE21 GLN 101 + HG LEU 96 OK 49 99 50 100 4.6-6.2 1201/2.1=89, 1198/3.0=87 H ALA 95 + HG LEU 96 OK 45 95 48 100 3.4-6.5 452/1185=90, 1113/2.1=89...(5) H GLY 57 - HG LEU 396 lone 7 97 40 18 5.0-6.0 3350/2.1=18 H LEU 122 - HG LEU 96 far 0 87 0 - 6.2-10.0 H GLY 57 - HG LEU 96 far 0 97 0 - 8.3-10.9 HE21 GLN 64 - HG LEU 396 far 0 71 0 - 8.3-11.4 HE21 GLN 59 - HG LEU 396 far 0 98 0 - 8.6-12.3 Violated in 0 structures by 0.00 A. Peak 3362 from c13no.peaks (6.93, 0.92, 41.54 ppm; 4.38 A): 1 out of 3 assignments used, quality = 1.00: H LEU 96 + HB3 LEU 96 OK 100 100 100 100 3.2-3.7 3.8=100 HE22 GLN 59 - HB3 LEU 96 far 0 89 0 - 4.9-6.2 QD PHE 92 - HB3 LEU 96 far 0 95 0 - 7.5-8.4 Violated in 0 structures by 0.00 A. Peak 3363 from c13no.peaks (6.93, 1.54, 41.54 ppm; 4.22 A): 1 out of 3 assignments used, quality = 1.00: H LEU 96 + HB2 LEU 96 OK 100 100 100 100 3.1-3.2 3.8=100 HE22 GLN 59 - HB2 LEU 96 far 0 89 0 - 5.4-6.6 QD PHE 92 - HB2 LEU 96 far 0 95 0 - 7.1-8.1 Violated in 0 structures by 0.00 A. Peak 3364 from c13no.peaks (7.62, 1.54, 41.54 ppm; 5.11 A): 1 out of 6 assignments used, quality = 1.00: HE21 GLN 101 + HB2 LEU 96 OK 100 100 100 100 3.8-4.4 1198=93, 1201/3.1=71...(7) H GLY 57 - HB2 LEU 396 far 0 100 0 - 5.6-7.1 H ALA 95 - HB2 LEU 96 far 0 100 0 - 5.7-6.4 HE21 GLN 59 - HB2 LEU 96 far 0 100 0 - 6.1-7.9 H LEU 122 - HB2 LEU 96 far 0 68 0 - 8.0-9.7 H GLY 57 - HB2 LEU 96 far 0 100 0 - 9.3-10.9 Violated in 0 structures by 0.00 A. Peak 3365 from c13no.peaks (8.51, 1.54, 41.54 ppm; 5.33 A): 1 out of 4 assignments used, quality = 0.98: H GLN 101 + HB2 LEU 96 OK 98 98 100 100 2.3-3.1 3.0/3509=87, 1140/3.1=81...(13) H GLN 59 - HB2 LEU 96 far 0 90 0 - 6.6-9.0 H ALA 116 - HB2 LEU 96 far 0 100 0 - 9.1-11.0 H GLN 59 - HB2 LEU 396 far 0 90 0 - 9.6-10.9 Violated in 0 structures by 0.00 A. Peak 3366 from c13no.peaks (6.93, 4.07, 53.19 ppm; 4.37 A): 1 out of 4 assignments used, quality = 1.00: H LEU 96 + HA LEU 96 OK 100 100 100 100 2.7-2.9 2.9=100 HE22 GLN 59 - HA LEU 96 far 0 89 0 - 5.1-6.7 QD PHE 92 - HA LEU 96 far 0 95 0 - 7.4-8.3 HE22 GLN 59 - HA LEU 396 far 0 89 0 - 9.9-11.2 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): 2 out of 4 assignments used, quality = 0.65: H GLN 101 + HA LEU 96 OK 55 89 63 100 5.0-5.7 3365/3.0=71, 1140/3.7=70...(9) H GLN 59 + HA LEU 96 OK 22 73 38 81 5.3-7.7 4.0/3345=72, 3352/3.7=16...(5) H GLN 59 - HA LEU 396 far 0 73 0 - 7.9-9.2 H ALA 116 - HA LEU 96 far 0 99 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 3368 from c13no.peaks (7.78, 4.07, 53.19 ppm; 5.50 A): 0 out of 3 assignments used, quality = 0.00: H ALA 61 - HA LEU 96 far 0 98 0 - 7.0-9.8 H GLY 94 - HA LEU 96 far 0 100 0 - 7.5-8.2 H ARG 123 - HA LEU 96 far 0 73 0 - 8.9-12.2 Violated in 20 structures by 1.68 A. Peak 3369 from c13no.peaks (8.11, 4.07, 53.19 ppm; 5.50 A): 0 out of 3 assignments used, quality = 0.00: H ALA 102 - HA LEU 96 far 0 65 0 - 7.6-8.2 H LEU 62 - HA LEU 96 far 0 97 0 - 8.4-11.0 H LEU 93 - HA LEU 96 far 0 71 0 - 9.1-9.6 Violated in 20 structures by 1.82 A. Peak 3370 from c13no.peaks (4.77, 2.58, 31.19 ppm; 3.35 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 97 + HB2 PRO 97 OK 100 100 100 100 2.7-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 3371 from c13no.peaks (2.58, 2.03, 31.19 ppm; 2.94 A): 1 out of 1 assignment used, quality = 1.00: HB2 PRO 97 + HB3 PRO 97 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3373 from c13no.peaks (3.23, 2.03, 31.19 ppm; 4.06 A): 1 out of 1 assignment used, quality = 1.00: HD3 PRO 97 + HB3 PRO 97 OK 100 100 100 100 3.9-3.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 3374 from c13no.peaks (0.90, 3.24, 50.60 ppm; 3.61 A): 2 out of 3 assignments used, quality = 0.97: HB3 LEU 96 + HD3 PRO 97 OK 88 90 100 98 1.8-2.0 3.1/3327=47, 4.7=46...(14) QD1 ILE 100 + HD3 PRO 97 OK 73 73 100 100 1.6-1.9 3405/2.3=73, 2728=73...(18) QG2 ILE 100 - HD3 PRO 97 far 0 100 0 - 4.0-4.6 Violated in 0 structures by 0.00 A. Peak 3375 from c13no.peaks (1.58, 3.82, 50.60 ppm; 4.35 A): 1 out of 1 assignment used, quality = 0.97: HG12 ILE 100 + HD2 PRO 97 OK 97 100 98 100 3.5-4.4 2.1/2731=87, 3481=84...(21) Violated in 2 structures by 0.01 A. Peak 3376 from c13no.peaks (0.54, 3.24, 50.60 ppm; 4.92 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + HD3 PRO 97 OK 100 100 100 100 3.7-4.3 4.7=100 Violated in 0 structures by 0.00 A. Peak 3377 from c13no.peaks (1.57, 3.24, 50.60 ppm; 4.34 A): 2 out of 3 assignments used, quality = 1.00: HG12 ILE 100 + HD3 PRO 97 OK 99 99 100 100 1.9-2.7 2.1/2728=91, 3375/1.8=75...(20) HB2 LEU 96 + HD3 PRO 97 OK 65 65 100 100 2.0-2.5 4.7=81, 3.1/3327=67...(10) HB3 LEU 122 - HD3 PRO 97 far 0 100 0 - 8.4-11.1 Violated in 0 structures by 0.00 A. Peak 3378 from c13no.peaks (1.82, 3.24, 50.60 ppm; 4.75 A increased from 4.23 A): 1 out of 4 assignments used, quality = 1.00: HB ILE 100 + HD3 PRO 97 OK 100 100 100 100 3.1-4.7 3459=100, 631/2728=86...(21) HG2 ARG 123 - HD3 PRO 97 far 0 100 0 - 6.6-9.9 HG2 ARG 103 - HD3 PRO 97 far 0 90 0 - 7.2-9.5 HB3 GLU 53 - HD3 PRO 97 far 0 68 0 - 7.8-9.8 Violated in 0 structures by 0.00 A. Peak 3379 from c13no.peaks (2.08, 3.24, 50.60 ppm; 3.81 A): 1 out of 8 assignments used, quality = 0.92: HG3 PRO 97 + HD3 PRO 97 OK 92 92 100 100 2.3-2.7 2.3=100 HB3 PRO 58 - HD3 PRO 97 far 2 97 3 - 3.9-6.0 HB2 GLN 101 - HD3 PRO 97 far 0 63 0 - 4.5-4.9 HG3 PRO 98 - HD3 PRO 97 far 0 89 0 - 7.8-8.0 QB GLN 59 - HD3 PRO 97 far 0 71 0 - 9.1-11.2 HB2 GLU 125 - HD3 PRO 97 far 0 68 0 - 9.3-16.7 QB GLN 59 - HD3 PRO 397 far 0 71 0 - 9.4-11.6 QB GLN 105 - HD3 PRO 97 far 0 97 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 3380 from c13no.peaks (2.28, 3.24, 50.60 ppm; 3.96 A): 1 out of 7 assignments used, quality = 1.00: HG2 PRO 97 + HD3 PRO 97 OK 100 100 100 100 2.3-2.7 2.3=100 QG GLU 54 - HD3 PRO 397 far 0 87 0 - 4.2-7.5 HB VAL 119 - HD3 PRO 97 far 0 96 0 - 5.2-6.6 HG2 PRO 58 - HD3 PRO 97 far 0 81 0 - 6.3-8.6 QG GLU 54 - HD3 PRO 97 far 0 87 0 - 7.7-10.3 QG GLU 125 - HD3 PRO 97 far 0 78 0 - 7.8-16.0 HG2 PRO 58 - HD3 PRO 397 far 0 81 0 - 9.5-10.7 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 2 assignments used, quality = 0.99: HB2 PRO 97 + HD3 PRO 97 OK 99 99 100 100 4.0-4.0 3.0=100 HB3 PHE 50 - HD3 PRO 97 far 0 71 0 - 9.9-12.3 Violated in 0 structures by 0.00 A. Peak 3382 from c13no.peaks (2.77, 3.24, 50.60 ppm; 5.00 A): 0 out of 2 assignments used, quality = 0.00: QB TYR 52 - HD3 PRO 97 far 0 89 0 - 5.7-7.0 QB TYR 52 - HD3 PRO 397 far 0 89 0 - 8.4-9.3 Violated in 20 structures by 1.42 A. Peak 3383 from c13no.peaks (4.06, 3.24, 50.60 ppm; 3.78 A): 1 out of 1 assignment used, quality = 0.99: HA LEU 96 + HD3 PRO 97 OK 99 99 100 100 2.6-2.7 3.8=100 Violated in 0 structures by 0.00 A. Peak 3384 from c13no.peaks (4.77, 3.82, 50.60 ppm; 3.64 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 97 + HD2 PRO 97 OK 100 100 100 100 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 3385 from c13no.peaks (0.90, 2.28, 28.28 ppm; 3.55 A): 1 out of 3 assignments used, quality = 0.71: QD1 ILE 100 + HG2 PRO 97 OK 71 73 98 100 2.8-3.6 3405/1.8=81, 2726=59...(16) HB3 LEU 96 - HG2 PRO 97 far 0 90 0 - 4.0-4.7 QG2 ILE 100 - HG2 PRO 97 far 0 100 0 - 4.1-5.8 Violated in 3 structures by 0.01 A. Peak 3386 from c13no.peaks (1.57, 2.28, 28.28 ppm; 4.26 A increased from 4.00 A): 2 out of 3 assignments used, quality = 0.94: HG12 ILE 100 + HG2 PRO 97 OK 92 99 93 100 1.8-4.4 2.1/3385=87, 3375/2.3=67...(17) HB2 LEU 96 + HG2 PRO 97 OK 25 65 40 96 3.8-4.9 3.0/3344=39, ~3327=37...(9) HB3 LEU 122 - HG2 PRO 97 far 0 100 0 - 9.1-12.2 Violated in 0 structures by 0.00 A. Peak 3387 from c13no.peaks (2.09, 2.28, 28.28 ppm; 2.47 A): 1 out of 3 assignments used, quality = 0.98: HG3 PRO 97 + HG2 PRO 97 OK 98 98 100 100 1.8-1.8 1.8=100 HB3 PRO 58 - HG2 PRO 97 far 0 90 0 - 6.1-8.4 HG3 PRO 98 - HG2 PRO 97 far 0 97 0 - 6.2-7.1 Violated in 0 structures by 0.00 A. Peak 3388 from c13no.peaks (2.58, 2.28, 28.28 ppm; 3.41 A): 1 out of 1 assignment used, quality = 1.00: HB2 PRO 97 + HG2 PRO 97 OK 100 100 100 100 2.3-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 3389 from c13no.peaks (3.23, 2.28, 28.28 ppm; 3.80 A): 1 out of 2 assignments used, quality = 1.00: HD3 PRO 97 + HG2 PRO 97 OK 100 100 100 100 2.3-2.7 2.3=100 QD ARG 103 - HG2 PRO 97 far 0 95 0 - 8.0-11.2 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 6 assignments used, quality = 1.00: HG2 PRO 97 + HB2 PRO 97 OK 100 100 100 100 2.3-2.7 2.3=100 QG GLU 54 - HB2 PRO 397 far 0 87 0 - 5.8-9.2 QG GLU 125 - HB2 PRO 97 far 0 78 0 - 6.8-17.8 HB VAL 119 - HB2 PRO 97 far 0 96 0 - 8.5-9.7 QG GLU 54 - HB2 PRO 97 far 0 87 0 - 8.6-11.8 HG2 PRO 58 - HB2 PRO 97 far 0 81 0 - 10.0-12.3 Violated in 0 structures by 0.00 A. Peak 3391 from c13no.peaks (2.04, 2.58, 31.19 ppm; 2.72 A): 1 out of 7 assignments used, quality = 1.00: HB3 PRO 97 + HB2 PRO 97 OK 100 100 100 100 1.8-1.8 1.8=100 QB GLU 99 - HB2 PRO 97 far 0 98 0 - 2.9-4.1 HB2 GLN 101 - HB2 PRO 97 far 0 83 0 - 5.6-6.1 QB GLU 54 - HB2 PRO 397 far 0 85 0 - 7.6-9.7 HB2 GLU 125 - HB2 PRO 97 far 0 78 0 - 7.8-18.4 HG3 GLN 101 - HB2 PRO 97 far 0 90 0 - 7.9-8.3 QB GLU 54 - HB2 PRO 97 far 0 85 0 - 8.2-11.5 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 3 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 - 4.0-4.4 HB3 PRO 58 - HB2 PRO 97 far 0 90 0 - 7.2-9.5 Violated in 0 structures by 0.00 A. Peak 3393 from c13no.peaks (1.80, 2.58, 31.19 ppm; 4.10 A): 0 out of 3 assignments used, quality = 0.00: HB ILE 100 - HB2 PRO 97 far 0 87 0 - 6.0-7.0 HB3 GLU 53 - HB2 PRO 97 far 0 99 0 - 6.6-9.6 HG2 ARG 123 - HB2 PRO 97 far 0 71 0 - 9.5-13.5 Violated in 20 structures by 2.36 A. Peak 3394 from c13no.peaks (1.63, 2.58, 31.19 ppm; 4.40 A): 0 out of 1 assignment used, quality = 0.00: QB ALA 95 - HB2 PRO 97 far 0 93 0 - 8.1-8.5 Violated in 20 structures by 4.02 A. Peak 3395 from c13no.peaks (1.16, 2.58, 31.19 ppm; 5.33 A increased from 4.74 A): 1 out of 1 assignment used, quality = 1.00: HG13 ILE 100 + HB2 PRO 97 OK 100 100 100 100 4.2-5.2 2.1/2727=81, ~3405=80...(18) Violated in 1 structures by 0.00 A. Peak 3396 from c13no.peaks (0.88, 2.58, 31.19 ppm; 5.21 A increased from 4.17 A): 1 out of 5 assignments used, quality = 1.00: QD1 ILE 100 + HB2 PRO 97 OK 100 100 100 100 4.7-5.1 2727=97, 2728/3.0=95...(15) QG2 ILE 100 - HB2 PRO 97 far 0 89 0 - 5.5-6.6 QD2 LEU 122 - HB2 PRO 97 far 0 92 0 - 7.4-12.2 QQG VAL 104 - HB2 PRO 97 far 0 97 0 - 7.6-8.1 QD1 LEU 122 - HB2 PRO 97 far 0 93 0 - 8.1-10.6 Violated in 0 structures by 0.00 A. Peak 3397 from c13no.peaks (3.23, 2.58, 31.19 ppm; 4.56 A): 1 out of 2 assignments used, quality = 1.00: HD3 PRO 97 + HB2 PRO 97 OK 100 100 100 100 4.0-4.0 3.0=100 QD ARG 103 - HB2 PRO 97 far 0 95 0 - 9.0-10.8 Violated in 0 structures by 0.00 A. Peak 3398 from c13no.peaks (3.82, 2.58, 31.19 ppm; 3.58 A): 1 out of 5 assignments used, quality = 0.80: HD3 PRO 98 + HB2 PRO 97 OK 80 90 100 88 2.9-3.3 3.8=82, 3399/1.8=33 HD2 PRO 97 - HB2 PRO 97 far 0 100 0 - 3.9-3.9 HA GLU 54 - HB2 PRO 97 far 0 96 0 - 7.7-11.3 HA GLU 54 - HB2 PRO 397 far 0 96 0 - 8.3-11.1 QA GLY 128 - HB2 PRO 97 far 0 85 0 - 8.7-19.2 Violated in 0 structures by 0.00 A. Peak 3399 from c13no.peaks (3.82, 2.03, 31.19 ppm; 3.69 A): 2 out of 7 assignments used, quality = 1.00: HD2 PRO 97 + HB3 PRO 97 OK 100 100 100 100 3.0-3.0 3.0=100 HD3 PRO 98 + HB3 PRO 97 OK 88 90 100 98 3.4-3.6 3.8=90, 3398/1.8=76 HA GLU 54 - HB3 PRO 97 far 0 96 0 - 6.3-9.9 HA GLU 54 - HB3 PRO 397 far 0 96 0 - 7.6-10.3 QA GLY 128 - HB3 PRO 97 far 0 85 0 - 8.8-19.8 HD3 PRO 58 - HB3 PRO 97 far 0 100 0 - 9.1-10.0 HD3 PRO 58 - HB3 PRO 397 far 0 100 0 - 9.6-10.9 Violated in 0 structures by 0.00 A. Peak 3400 from c13no.peaks (4.77, 2.03, 31.19 ppm; 3.66 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 97 + HB3 PRO 97 OK 100 100 100 100 2.3-2.3 2.3=100 Violated in 0 structures by 0.00 A. Peak 3401 from c13no.peaks (2.58, 2.10, 28.28 ppm; 3.61 A): 1 out of 2 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 far 0 99 0 - 4.0-4.4 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 3 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 103 - HG3 PRO 97 far 0 99 0 - 7.7-10.0 HD3 PRO 97 - HG3 PRO 98 far 0 98 0 - 7.8-8.0 Violated in 0 structures by 0.00 A. Peak 3403 from c13no.peaks (4.77, 2.10, 28.28 ppm; 4.23 A): 1 out of 2 assignments used, quality = 1.00: HA PRO 97 + HG3 PRO 97 OK 100 100 100 100 3.9-4.0 3.8=100 HA PRO 97 - HG3 PRO 98 far 0 98 0 - 4.6-4.8 Violated in 0 structures by 0.00 A. Peak 3404 from c13no.peaks (3.82, 2.10, 28.28 ppm; 3.32 A): 2 out of 15 assignments used, quality = 1.00: HD2 PRO 97 + HG3 PRO 97 OK 100 100 100 100 2.3-3.0 2.3=100 HD3 PRO 98 + HG3 PRO 98 OK 87 87 100 100 2.3-2.3 2.3=100 HA2 GLY 110 - HG2 PRO 109 far 0 99 0 - 4.6-4.7 HD3 PRO 98 - HG3 PRO 97 far 0 90 0 - 5.0-5.4 HA GLU 54 - HG3 PRO 97 far 0 96 0 - 5.5-10.6 HA GLU 54 - HG3 PRO 397 far 0 96 0 - 5.7-9.5 HD3 PRO 112 - HG2 PRO 109 far 0 93 0 - 6.6-7.1 QA GLY 128 - HG3 PRO 97 far 0 85 0 - 7.1-18.1 HA VAL 104 - HG2 PRO 109 far 0 76 0 - 7.4-8.5 HD2 PRO 97 - HG3 PRO 98 far 0 99 0 - 7.7-7.8 QA GLY 128 - HG3 PRO 98 far 0 81 0 - 7.8-21.9 HA GLU 113 - HG2 PRO 109 far 0 79 0 - 8.3-8.7 HD3 PRO 58 - HG3 PRO 97 far 0 100 0 - 8.5-9.9 HD3 PRO 58 - HG3 PRO 397 far 0 100 0 - 9.0-10.5 HD2 PRO 126 - HG3 PRO 97 far 0 100 0 - 9.5-18.6 Violated in 0 structures by 0.00 A. Peak 3405 from c13no.peaks (0.90, 2.10, 28.28 ppm; 3.22 A): 1 out of 10 assignments used, quality = 0.72: QD1 ILE 100 + HG3 PRO 97 OK 72 73 100 99 2.8-3.2 3385/1.8=61, 2728/2.3=42...(15) QD1 LEU 118 - HG2 PRO 109 far 0 61 0 - 3.4-3.9 QG2 ILE 100 - HG3 PRO 97 far 0 100 0 - 3.7-5.6 HB3 LEU 96 - HG3 PRO 97 far 0 90 0 - 4.0-4.6 QD2 LEU 118 - HG2 PRO 109 far 0 95 0 - 5.4-5.7 QD2 LEU 86 - HG2 PRO 109 far 0 92 0 - 7.1-8.5 QG1 VAL 88 - HG2 PRO 109 far 0 99 0 - 7.5-8.4 QD1 ILE 100 - HG3 PRO 98 far 0 70 0 - 8.1-8.3 QG2 ILE 100 - HG3 PRO 98 far 0 98 0 - 8.6-9.3 HB3 LEU 96 - HG3 PRO 98 far 0 87 0 - 9.4-9.7 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 9 assignments used, quality = 0.99: HD2 PRO 97 + HG2 PRO 97 OK 99 99 100 100 2.3-3.0 2.3=100 HD3 PRO 98 - HG2 PRO 97 far 0 76 0 - 5.0-5.6 HA GLU 54 - HG2 PRO 97 far 0 85 0 - 5.5-9.0 HA GLU 54 - HG2 PRO 397 far 0 85 0 - 6.7-8.5 QA GLY 128 - HG2 PRO 97 far 0 68 0 - 7.8-17.3 HD3 PRO 58 - HG2 PRO 97 far 0 100 0 - 8.3-9.5 HA3 GLY 94 - HG2 PRO 97 far 0 73 0 - 8.3-9.7 HD3 PRO 58 - HG2 PRO 397 far 0 100 0 - 8.9-10.3 HD2 PRO 126 - HG2 PRO 97 far 0 97 0 - 9.7-18.7 Violated in 0 structures by 0.00 A. Peak 3408 from c13no.peaks (4.07, 2.28, 28.28 ppm; 3.73 A): 0 out of 3 assignments used, quality = 0.00: HA LEU 96 - HG2 PRO 97 far 0 100 0 - 4.6-4.7 HD2 PRO 58 - HG2 PRO 97 far 0 68 0 - 6.9-10.9 HD2 PRO 58 - HG2 PRO 397 far 0 68 0 - 9.0-10.5 Violated in 20 structures by 0.92 A. Peak 3409 from c13no.peaks (4.77, 2.28, 28.28 ppm; 4.09 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 97 + HG2 PRO 97 OK 100 100 100 100 3.9-4.0 3.8=100 Violated in 0 structures by 0.00 A. Peak 3410 from c13no.peaks (-0.08, 2.10, 28.28 ppm; 5.50 A increased from 5.09 A): 1 out of 3 assignments used, quality = 0.37: QD2 LEU 96 + HG3 PRO 97 OK 37 99 38 100 5.1-6.0 3327/2.3=97, 3413/2.3=91...(8) QD2 LEU 96 - HG2 PRO 109 far 0 98 0 - 9.1-10.4 QD2 LEU 96 - HG3 PRO 98 far 0 97 0 - 9.6-9.9 Violated in 9 structures by 0.16 A. Peak 3411 from c13no.peaks (-0.08, 2.28, 28.28 ppm; 5.50 A increased from 4.86 A): 0 out of 1 assignment used, quality = 0.00: QD2 LEU 96 - HG2 PRO 97 far 10 99 10 - 5.2-6.0 Violated in 20 structures by 0.34 A. Peak 3412 from c13no.peaks (0.89, 3.82, 50.60 ppm; 3.67 A): 2 out of 7 assignments used, quality = 0.97: QD1 ILE 100 + HD2 PRO 97 OK 90 90 100 100 2.7-3.2 2731=90, 3405/2.3=73...(17) HB3 LEU 96 + HD2 PRO 97 OK 72 73 100 98 2.9-3.2 4.7=49, 3374/1.8=40...(13) QG2 ILE 100 - HD2 PRO 97 far 0 100 0 - 5.4-5.9 QQG VAL 104 - HD2 PRO 97 far 0 73 0 - 7.2-7.9 QD2 LEU 122 - HD2 PRO 97 far 0 63 0 - 7.3-12.5 QD1 LEU 122 - HD2 PRO 97 far 0 65 0 - 8.0-10.7 QD1 ILE 100 - HD2 PRO 397 far 0 90 0 - 9.3-10.2 Violated in 0 structures by 0.00 A. Peak 3413 from c13no.peaks (-0.08, 3.82, 50.60 ppm; 4.67 A increased from 4.15 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 96 + HD2 PRO 97 OK 99 99 100 100 4.2-4.7 4.7=99, 3327/1.8=92...(13) QD2 LEU 96 - HD2 PRO 397 far 0 99 0 - 8.8-10.2 Violated in 2 structures by 0.00 A. Peak 3414 from c13no.peaks (-0.07, 3.24, 50.60 ppm; 4.14 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 96 + HD3 PRO 97 OK 100 100 100 100 3.5-3.9 3327=100, 3472/2728=65...(14) QD2 LEU 96 - HD3 PRO 397 far 0 100 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 3415 from c13no.peaks (0.53, 3.82, 50.60 ppm; 5.26 A): 1 out of 1 assignment used, quality = 0.96: QD1 LEU 96 + HD2 PRO 97 OK 96 96 100 100 4.9-5.2 4.7=100 Violated in 0 structures by 0.00 A. Peak 3416 from c13no.peaks (7.37, 2.58, 31.19 ppm; 4.94 A): 1 out of 2 assignments used, quality = 0.98: H ILE 100 + HB2 PRO 97 OK 98 98 100 100 3.8-4.2 3418/2.3=83, 246=75...(6) H ARG 103 - HB2 PRO 97 far 0 93 0 - 7.9-8.5 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 - 9.9-16.4 Violated in 20 structures by 8.73 A. Peak 3418 from c13no.peaks (7.36, 2.10, 28.28 ppm; 4.41 A): 1 out of 4 assignments used, quality = 0.97: H ILE 100 + HG3 PRO 97 OK 97 100 100 97 2.4-4.2 246/2.3=75, 3419/1.8=58...(4) H ILE 100 - HG3 PRO 98 far 0 98 0 - 6.7-7.0 H ARG 103 - HG3 PRO 97 far 0 99 0 - 7.3-9.1 H ARG 103 - HG3 PRO 98 far 0 96 0 - 8.7-9.6 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 2.4-4.4 3418/1.8=93, 246/2.3=86...(5) H ARG 103 - HG2 PRO 97 far 0 93 0 - 7.1-9.4 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 2.4-3.9 2.2/241=98, 228=91...(12) QE TYR 52 - HD3 PRO 397 far 0 96 0 - 5.8-6.8 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 3.7-4.8 241=91, 2.2/228=87...(11) QD TYR 52 - HD3 PRO 397 far 0 92 0 - 6.9-7.7 Violated in 2 structures by 0.01 A. Peak 3422 from c13no.peaks (6.91, 3.24, 50.60 ppm; 5.06 A): 1 out of 4 assignments used, quality = 0.81: H LEU 96 + HD3 PRO 97 OK 81 81 100 100 4.6-4.7 4.8=100 HE22 GLN 59 - HD3 PRO 97 far 0 100 0 - 6.8-8.1 QD PHE 92 - HD3 PRO 97 far 0 100 0 - 9.0-9.9 HZ PHE 92 - HD3 PRO 97 far 0 78 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 3423 from c13no.peaks (6.56, 3.82, 50.60 ppm; 4.78 A): 1 out of 2 assignments used, quality = 0.87: QE TYR 52 + HD2 PRO 97 OK 87 87 100 100 1.7-3.6 228/1.8=79, 2.2/3426=75...(15) QE TYR 52 - HD2 PRO 397 far 0 87 0 - 5.3-6.6 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 2.5-4.4 241/1.8=79, 2.2/3423=74...(12) QD TYR 52 - HD2 PRO 397 far 0 81 0 - 7.0-7.9 Violated in 0 structures by 0.00 A. Peak 3427 from c13no.peaks (6.93, 3.82, 50.60 ppm; 5.16 A): 1 out of 3 assignments used, quality = 0.99: H LEU 96 + HD2 PRO 97 OK 99 99 100 100 4.9-5.1 4.8=100 HE22 GLN 59 - HD2 PRO 97 far 0 95 0 - 7.3-8.9 QD PHE 92 - HD2 PRO 97 far 0 98 0 - 9.6-10.5 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): 0 out of 5 assignments used, quality = 0.00: H GLY 57 - HD2 PRO 397 far 12 96 13 - 5.1-8.1 HE21 GLN 101 - HD2 PRO 97 far 0 99 0 - 5.7-6.2 H GLY 57 - HD2 PRO 97 far 0 96 0 - 7.1-9.1 H ALA 95 - HD2 PRO 97 far 0 93 0 - 7.7-8.0 HE21 GLN 59 - HD2 PRO 97 far 0 97 0 - 7.8-9.8 Violated in 3 structures by 0.01 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 = 0.89: QE TYR 52 + HG2 PRO 97 OK 89 99 90 100 3.8-5.5 228/2.3=93, ~241=74...(9) QE TYR 52 - HG2 PRO 397 far 0 99 0 - 7.0-8.0 Violated in 6 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 2 assignments used, quality = 0.00: H LEU 96 - HG2 PRO 97 far 0 92 0 - 6.5-7.1 HE22 GLN 59 - HG2 PRO 97 far 0 99 0 - 8.9-10.8 Violated in 20 structures by 2.02 A. Peak 3432 from c13no.peaks (6.83, 2.10, 28.28 ppm; 5.03 A): 1 out of 3 assignments used, quality = 0.30: QD TYR 52 + HG3 PRO 97 OK 30 85 35 100 4.7-6.8 241/2.3=81, 3426/2.3=80...(9) QD TYR 52 - HG3 PRO 397 far 0 85 0 - 8.4-9.5 QD TYR 52 - HG3 PRO 98 far 0 81 0 - 8.7-10.4 Violated in 17 structures by 1.23 A. Peak 3433 from c13no.peaks (3.58, 4.16, 66.36 ppm; 5.50 A increased from 4.56 A): 1 out of 1 assignment used, quality = 0.68: HA GLN 101 + HA PRO 98 OK 68 89 78 100 5.2-5.7 3.0/3438=89, 3.6/3437=75...(5) Violated in 7 structures by 0.03 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 = 0.92: H ILE 100 + HA PRO 98 OK 92 99 100 94 4.6-4.8 224/3.6=75, 454/3438=75 H ARG 103 - HA PRO 98 far 0 95 0 - 5.2-6.0 Violated in 4 structures by 0.00 A. Peak 3436 from c13no.peaks (7.63, 4.16, 66.36 ppm; 4.94 A): 1 out of 2 assignments used, quality = 0.99: HE21 GLN 101 + HA PRO 98 OK 99 99 100 100 3.5-4.2 476=99, 1.7/478=83...(5) H ALA 95 - HA PRO 98 far 0 92 0 - 8.4-9.0 Violated in 0 structures by 0.00 A. Peak 3437 from c13no.peaks (8.10, 4.16, 66.36 ppm; 4.74 A): 1 out of 2 assignments used, quality = 0.90: H ALA 102 + HA PRO 98 OK 90 93 100 97 2.5-3.2 467/3438=65, 2.9/3448=65...(6) H GLY 106 - HA PRO 98 far 0 60 0 - 9.1-9.8 Violated in 0 structures by 0.00 A. Peak 3438 from c13no.peaks (8.50, 4.16, 66.36 ppm; 4.29 A increased from 4.03 A): 1 out of 1 assignment used, quality = 0.99: H GLN 101 + HA PRO 98 OK 99 100 100 99 3.7-4.2 469=69, 454/3435=53...(9) Violated in 0 structures by 0.00 A. Peak 3439 from c13no.peaks (9.57, 4.16, 66.36 ppm; 4.98 A): 1 out of 1 assignment used, quality = 0.78: H GLU 99 + HA PRO 98 OK 78 78 100 100 3.4-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 3440 from c13no.peaks (9.56, 2.40, 32.61 ppm; 4.89 A): 1 out of 1 assignment used, quality = 0.95: H GLU 99 + HB2 PRO 98 OK 95 95 100 100 3.6-3.8 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 4.3-4.4 3.9=100 H GLU 99 - HB VAL 104 far 0 65 0 - 9.4-10.6 Violated in 0 structures by 0.00 A. Peak 3442 from c13no.peaks (7.37, 1.99, 32.61 ppm; 5.50 A increased from 4.88 A): 1 out of 4 assignments used, quality = 0.64: H ARG 103 + HB VAL 104 OK 64 65 98 100 4.9-5.5 3583/1.9=95, 486/4.0=91...(7) H ILE 100 - HB3 PRO 98 far 0 99 0 - 6.3-6.6 H ARG 103 - HB3 PRO 98 far 0 95 0 - 7.1-8.0 H ILE 100 - HB VAL 104 far 0 71 0 - 7.4-8.7 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 1 assignment used, quality = 0.00: H LEU 96 - HB2 PRO 98 far 0 73 0 - 9.4-10.4 Violated in 20 structures by 4.94 A. Peak 3444 from c13no.peaks (9.56, 3.90, 50.93 ppm; 5.36 A): 1 out of 1 assignment used, quality = 0.93: H GLU 99 + HD2 PRO 98 OK 93 95 100 99 2.7-2.9 1190/2.5=88, 465/1.8=86 Violated in 0 structures by 0.00 A. Peak 3445 from c13no.peaks (9.56, 3.83, 50.93 ppm; 5.50 A): 1 out of 2 assignments used, quality = 0.94: H GLU 99 + HD3 PRO 98 OK 94 95 100 100 3.9-4.0 465=94, 1190/2.5=90...(4) H GLU 99 - HD2 PRO 126 far 0 86 0 - 9.6-17.5 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 1 assignment used, quality = 1.00: HA PRO 97 + HD2 PRO 98 OK 100 100 100 100 2.6-2.9 2.5=100 Violated in 0 structures by 0.00 A. Peak 3447 from c13no.peaks (4.76, 3.83, 50.93 ppm; 3.28 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 97 + HD3 PRO 98 OK 100 100 100 100 2.4-2.6 2.5=100 Violated in 0 structures by 0.00 A. Peak 3448 from c13no.peaks (1.44, 4.16, 66.36 ppm; 4.83 A): 1 out of 2 assignments used, quality = 0.91: QB ALA 102 + HA PRO 98 OK 91 100 100 91 2.7-3.7 2.9/3437=68...(3) QB ALA 55 - HA PRO 398 far 0 98 0 - 7.2-9.1 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 3 assignments used, quality = 0.00: QG2 ILE 100 - HA PRO 98 far 0 76 0 - 6.8-7.2 QD1 LEU 93 - HA PRO 98 far 0 96 0 - 7.2-8.5 HB3 LEU 96 - HA PRO 98 far 0 100 0 - 7.3-7.6 Violated in 20 structures by 1.48 A. Peak 3450 from c13no.peaks (7.37, 2.34, 36.69 ppm; 4.20 A): 1 out of 2 assignments used, quality = 0.94: H ILE 100 + QG GLU 99 OK 94 95 100 100 1.7-2.8 243=88, 3453/2.1=76...(8) H ARG 103 - QG GLU 99 far 0 87 0 - 5.4-6.4 Violated in 0 structures by 0.00 A. Peak 3451 from c13no.peaks (9.55, 2.34, 36.69 ppm; 4.51 A): 1 out of 1 assignment used, quality = 0.99: H GLU 99 + QG GLU 99 OK 99 99 100 100 1.7-3.8 4.3=100 Violated in 0 structures by 0.00 A. Peak 3452 from c13no.peaks (9.54, 2.04, 28.97 ppm; 3.87 A): 1 out of 1 assignment used, quality = 1.00: H GLU 99 + QB GLU 99 OK 100 100 100 100 2.1-2.8 3.3=100 Violated in 0 structures by 0.00 A. Peak 3453 from c13no.peaks (7.36, 2.04, 28.97 ppm; 3.83 A): 1 out of 4 assignments used, quality = 0.99: H ILE 100 + QB GLU 99 OK 99 100 100 99 2.4-3.2 4.0=85, 243/2.1=76...(5) H GLU 67 - HB2 GLU 413 far 0 38 0 - 4.2-7.5 H ARG 103 - QB GLU 99 far 0 99 0 - 5.9-6.5 QE PHE 47 - HB2 GLU 413 far 0 58 0 - 9.6-11.4 Violated in 0 structures by 0.00 A. Peak 3454 from c13no.peaks (2.05, 2.34, 36.69 ppm; 2.42 A): 1 out of 13 assignments used, quality = 1.00: QB GLU 99 + QG GLU 99 OK 100 100 100 100 2.0-2.1 2.1=100 HB3 PRO 97 - QG GLU 99 far 0 95 0 - 3.3-6.4 HB3 PRO 58 - HG3 GLU 360 far 0 53 0 - 5.0-9.6 HB2 GLU 125 - QG GLU 99 far 0 97 0 - 5.0-14.0 HB2 GLN 101 - QG GLU 99 far 0 98 0 - 5.3-7.1 QG PRO 126 - QG GLU 99 far 0 83 0 - 6.0-13.8 HB3 PRO 58 - QG GLU 99 far 0 65 0 - 7.1-10.0 HG3 GLN 101 - QG GLU 99 far 0 100 0 - 7.3-8.6 HB3 PRO 58 - HG3 GLU 60 far 0 53 0 - 8.0-9.5 HB2 GLN 101 - HG3 GLU 360 far 0 86 0 - 8.8-12.0 QG PRO 126 - HG3 GLU 360 far 0 69 0 - 9.1-19.9 HB2 GLU 125 - HG3 GLU 360 far 0 84 0 - 9.3-18.4 HG LEU 68 - HG3 GLU 60 far 0 87 0 - 9.5-12.1 Violated in 0 structures by 0.00 A. Peak 3455 from c13no.peaks (1.97, 4.01, 63.38 ppm; 3.98 A): 1 out of 7 assignments used, quality = 0.56: HB2 ARG 103 + HA ILE 100 OK 56 60 100 94 2.4-4.0 3.0/3548=60, 3.0/3549=56...(7) QB ARG 123 - HA ILE 100 far 0 99 0 - 4.2-7.5 HB VAL 104 - HA ILE 100 far 0 100 0 - 5.4-7.1 HB3 GLN 101 - HA ILE 100 far 0 90 0 - 5.7-5.8 HB3 PRO 126 - HA ILE 100 far 0 92 0 - 5.8-13.7 HB3 PRO 98 - HA ILE 100 far 0 78 0 - 8.4-8.7 HB2 GLU 53 - HA ILE 400 far 0 99 0 - 10.0-12.3 Violated in 1 structures by 0.00 A. Peak 3456 from c13no.peaks (2.04, 1.81, 38.78 ppm; 3.89 A): 0 out of 7 assignments used, quality = 0.00: HB2 GLN 101 - HB ILE 100 far 0 90 0 - 4.1-5.1 QB GLU 99 - HB ILE 100 far 0 100 0 - 5.2-5.7 QB GLU 54 - HB ILE 400 far 0 76 0 - 5.7-9.3 HG3 GLN 101 - HB ILE 100 far 0 96 0 - 6.3-6.9 HB3 PRO 97 - HB ILE 100 far 0 99 0 - 6.5-7.8 HB2 GLU 125 - HB ILE 100 far 0 87 0 - 7.6-13.8 QG PRO 126 - HB ILE 100 far 0 65 0 - 8.7-14.5 Violated in 19 structures by 0.39 A. Peak 3457 from c13no.peaks (2.31, 1.81, 38.78 ppm; 4.95 A increased from 4.66 A): 1 out of 4 assignments used, quality = 0.73: QG GLU 99 + HB ILE 100 OK 73 73 100 100 4.0-4.8 1613/2.1=84, 3477/2.9=80...(6) QG GLU 125 - HB ILE 100 far 0 97 0 - 6.5-13.6 QB GLN 107 - HB ILE 100 far 0 92 0 - 9.0-10.8 HB2 PRO 126 - HB ILE 100 far 0 100 0 - 9.3-15.7 Violated in 0 structures by 0.00 A. Peak 3458 from c13no.peaks (2.59, 1.81, 38.78 ppm; 5.37 A): 0 out of 1 assignment used, quality = 0.00: HB2 PRO 97 - HB ILE 100 far 0 99 0 - 6.0-7.0 Violated in 20 structures by 1.38 A. Peak 3459 from c13no.peaks (3.23, 1.81, 38.78 ppm; 4.61 A increased from 4.34 A): 1 out of 3 assignments used, quality = 0.95: HD3 PRO 97 + HB ILE 100 OK 95 100 95 100 3.1-4.7 3378=91, 2728/631=82...(21) QD ARG 103 - HB ILE 100 far 0 96 0 - 4.8-7.2 QD ARG 124 - HB ILE 100 far 0 97 0 - 7.7-12.8 Violated in 6 structures by 0.01 A. Peak 3460 from c13no.peaks (3.56, 1.81, 38.78 ppm; 5.40 A): 1 out of 1 assignment used, quality = 1.00: HA GLN 101 + HB ILE 100 OK 100 100 100 100 3.7-4.1 3.0/1136=97...(9) Violated in 0 structures by 0.00 A. Peak 3461 from c13no.peaks (3.25, 4.01, 63.38 ppm; 5.15 A increased from 4.58 A): 1 out of 2 assignments used, quality = 0.97: QD ARG 103 + HA ILE 100 OK 97 97 100 100 2.9-5.1 2.5/3548=91, 2.5/3549=89...(7) HD3 PRO 97 - HA ILE 100 far 4 87 5 - 5.2-6.1 Violated in 1 structures by 0.00 A. Peak 3462 from c13no.peaks (0.51, 4.01, 63.38 ppm; 5.37 A): 0 out of 0 assignments used, quality = 0.00: Peak 3463 from c13no.peaks (0.54, 1.81, 38.78 ppm; 4.44 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + HB ILE 100 OK 100 100 100 100 2.4-3.4 2.1/3464=71...(16) Violated in 0 structures by 0.00 A. Peak 3464 from c13no.peaks (-0.08, 1.81, 38.78 ppm; 4.57 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 96 + HB ILE 100 OK 100 100 100 100 2.7-4.0 3472/631=82, 2.1/3463=77...(16) Violated in 0 structures by 0.00 A. Peak 3465 from c13no.peaks (-0.08, 0.90, 19.22 ppm; 3.23 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 96 - QG2 ILE 100 far 0 100 0 - 3.5-4.2 QD2 LEU 96 - QG2 ILE 400 far 0 100 0 - 9.8-11.1 Violated in 20 structures by 0.59 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 3 assignments used, quality = 0.84: QD1 ILE 100 + HG12 ILE 100 OK 78 78 100 100 2.1-2.1 2.1=100 HB3 LEU 96 + HG12 ILE 100 OK 25 87 38 75 2.5-3.3 3.1/3468=18, 3.1/3469=18...(11) QG2 ILE 100 - HG12 ILE 100 far 5 100 5 - 2.2-3.2 Violated in 0 structures by 0.00 A. Peak 3468 from c13no.peaks (0.54, 1.58, 28.28 ppm; 4.91 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 2.6-4.8 3463/2.9=75, 2.1/3469=75...(18) Violated in 0 structures by 0.00 A. Peak 3469 from c13no.peaks (-0.08, 1.58, 28.28 ppm; 4.98 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 96 + HG12 ILE 100 OK 100 100 100 100 3.2-4.9 3472/2.1=99, 2.1/3468=78...(18) Violated in 0 structures by 0.00 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 = 0.70: QD1 LEU 96 + HG13 ILE 100 OK 70 100 70 100 2.8-5.8 3468/1.8=93, 3463/2.9=87...(15) Violated in 4 structures by 0.04 A. Peak 3471 from c13no.peaks (-0.08, 1.17, 28.28 ppm; 5.50 A increased from 5.34 A): 1 out of 1 assignment used, quality = 0.85: QD2 LEU 96 + HG13 ILE 100 OK 85 100 85 100 3.4-5.7 3472/2.1=100...(15) Violated in 4 structures by 0.02 A. Peak 3472 from c13no.peaks (-0.08, 0.88, 12.75 ppm; 3.41 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 96 + QD1 ILE 100 OK 99 100 100 99 1.7-3.1 3327/2728=39...(20) QD2 LEU 96 - QD1 ILE 400 far 0 100 0 - 8.2-9.1 Violated in 0 structures by 0.00 A. Peak 3473 from c13no.peaks (1.58, 1.17, 28.28 ppm; 2.71 A): 1 out of 2 assignments used, quality = 1.00: HG12 ILE 100 + HG13 ILE 100 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 122 - HG13 ILE 100 far 0 96 0 - 5.9-8.8 Violated in 0 structures by 0.00 A. Peak 3474 from c13no.peaks (2.06, 1.17, 28.28 ppm; 3.89 A): 1 out of 7 assignments used, quality = 0.93: QB GLU 99 + HG13 ILE 100 OK 93 97 98 98 3.0-4.0 2.1/3475=56, 3453/233=51...(8) HB2 GLN 101 - HG13 ILE 100 far 5 100 5 - 3.7-6.5 HB3 PRO 97 - HG13 ILE 100 far 0 81 0 - 5.0-6.0 HB3 PRO 58 - HG13 ILE 100 far 0 85 0 - 5.5-8.3 HG3 GLN 101 - HG13 ILE 100 far 0 100 0 - 6.3-8.7 HB2 GLU 125 - HG13 ILE 100 far 0 100 0 - 6.6-14.2 QG PRO 126 - HG13 ILE 100 far 0 96 0 - 8.7-14.6 Violated in 4 structures by 0.01 A. Peak 3475 from c13no.peaks (2.32, 1.17, 28.28 ppm; 4.50 A): 1 out of 2 assignments used, quality = 0.89: QG GLU 99 + HG13 ILE 100 OK 89 89 100 100 1.8-2.5 3477/1.8=87, 2.1/3474=87...(6) QG GLU 125 - HG13 ILE 100 far 0 89 0 - 6.1-13.6 Violated in 0 structures by 0.00 A. Peak 3476 from c13no.peaks (2.06, 1.58, 28.28 ppm; 3.63 A): 2 out of 6 assignments used, quality = 0.47: HB2 GLN 101 + HG12 ILE 100 OK 28 99 35 80 3.4-5.1 1134/3493=40...(6) QB GLU 99 + HG12 ILE 100 OK 26 89 30 98 3.0-4.9 3474/1.8=65, 2.1/2230=62...(7) HB3 PRO 97 - HG12 ILE 100 far 0 63 0 - 4.6-5.4 HB3 PRO 58 - HG12 ILE 100 far 0 96 0 - 5.3-7.2 HG3 GLN 101 - HG12 ILE 100 far 0 97 0 - 5.9-7.6 HB2 GLU 125 - HG12 ILE 100 far 0 100 0 - 7.7-14.9 Violated in 5 structures by 0.06 A. Peak 3477 from c13no.peaks (2.32, 1.58, 28.28 ppm; 4.09 A): 1 out of 2 assignments used, quality = 0.88: QG GLU 99 + HG12 ILE 100 OK 88 89 100 99 2.0-3.7 3475/1.8=65, 1613/3.2=58...(7) QG GLU 125 - HG12 ILE 100 far 0 89 0 - 6.6-14.8 Violated in 0 structures by 0.00 A. Peak 3478 from c13no.peaks (3.23, 1.17, 28.28 ppm; 4.91 A): 1 out of 3 assignments used, quality = 1.00: HD3 PRO 97 + HG13 ILE 100 OK 100 100 100 100 2.4-3.4 2728/2.1=97, ~2731=74...(19) QD ARG 103 - HG13 ILE 100 far 0 96 0 - 5.4-8.0 QD ARG 124 - HG13 ILE 100 far 0 97 0 - 8.7-12.8 Violated in 0 structures by 0.00 A. Peak 3480 from c13no.peaks (3.79, 1.17, 28.28 ppm; 4.46 A): 0 out of 5 assignments used, quality = 0.00: HA3 GLY 94 - HG13 ILE 100 far 0 100 0 - 7.1-10.2 HD3 PRO 58 - HG13 ILE 100 far 0 63 0 - 8.4-10.0 HA2 GLY 94 - HG13 ILE 100 far 0 57 0 - 8.7-11.6 HA VAL 104 - HG13 ILE 100 far 0 97 0 - 8.8-10.4 HD3 PRO 58 - HG13 ILE 400 far 0 63 0 - 9.4-10.8 Violated in 20 structures by 3.03 A. Peak 3481 from c13no.peaks (3.81, 1.58, 28.28 ppm; 4.57 A): 1 out of 9 assignments used, quality = 0.98: HD2 PRO 97 + HG12 ILE 100 OK 98 98 100 100 3.5-4.4 3375=98, 2731/2.1=90...(21) HD3 PRO 98 - HG12 ILE 100 far 0 68 0 - 6.4-6.6 HA GLU 54 - HG12 ILE 400 far 0 78 0 - 6.4-10.0 HA3 GLY 94 - HG12 ILE 100 far 0 81 0 - 7.0-8.6 HA GLU 54 - HG12 ILE 100 far 0 78 0 - 8.1-11.5 HD3 PRO 58 - HG12 ILE 100 far 0 99 0 - 8.1-9.1 QA GLY 128 - HG12 ILE 100 far 0 60 0 - 8.5-15.8 HA VAL 104 - HG12 ILE 100 far 0 96 0 - 8.7-9.8 HD3 PRO 58 - HG12 ILE 400 far 0 99 0 - 8.9-9.9 Violated in 0 structures by 0.00 A. Peak 3482 from c13no.peaks (4.02, 1.58, 28.28 ppm; 3.91 A): 1 out of 1 assignment used, quality = 0.93: HA ILE 100 + HG12 ILE 100 OK 93 93 100 100 3.5-3.7 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): 0 out of 10 assignments used, quality = 0.00: HD2 PRO 97 - HB ILE 100 far 0 98 0 - 4.8-6.5 HA VAL 104 - HB ILE 100 far 0 96 0 - 6.8-7.8 HA GLU 54 - HB ILE 400 far 0 78 0 - 7.2-10.8 HA3 GLY 94 - HB ILE 100 far 0 81 0 - 7.5-9.3 HD3 PRO 98 - HB ILE 100 far 0 68 0 - 7.7-9.0 HD3 PRO 58 - HB ILE 100 far 0 99 0 - 8.3-9.7 HD3 PRO 58 - HB ILE 400 far 0 99 0 - 8.6-10.3 QA GLY 128 - HB ILE 100 far 0 60 0 - 9.1-14.8 HA GLU 54 - HB ILE 100 far 0 78 0 - 9.9-12.7 HD2 PRO 126 - HB ILE 100 far 0 95 0 - 10.0-15.3 Violated in 20 structures by 0.70 A. Peak 3484 from c13no.peaks (4.31, 0.88, 12.75 ppm; 5.44 A increased from 4.58 A): 1 out of 4 assignments used, quality = 0.80: HA ARG 123 + QD1 ILE 100 OK 80 89 93 97 3.0-5.6 4.2/2729=75, ~4039=65...(6) HB THR 56 - QD1 ILE 400 lone 0 85 30 2 4.5-6.7 HA LEU 122 - QD1 ILE 100 far 0 100 0 - 6.5-8.6 HB THR 56 - QD1 ILE 100 far 0 85 0 - 8.4-9.5 Violated in 3 structures by 0.01 A. Peak 3485 from c13no.peaks (6.54, 0.88, 12.75 ppm; 3.98 A): 1 out of 2 assignments used, quality = 0.98: QE TYR 52 + QD1 ILE 100 OK 98 100 100 98 2.6-3.5 237=59, 240/3472=58...(7) QE TYR 52 - QD1 ILE 400 far 0 100 0 - 4.4-5.1 Violated in 0 structures by 0.00 A. Peak 3486 from c13no.peaks (6.83, 0.88, 12.75 ppm; 5.07 A increased from 4.27 A): 1 out of 2 assignments used, quality = 0.93: QD TYR 52 + QD1 ILE 100 OK 93 98 95 100 4.4-5.2 2.2/3485=94, 241/2728=82...(6) QD TYR 52 - QD1 ILE 400 lone 0 98 35 1 4.9-5.3 Violated in 4 structures by 0.02 A. Peak 3487 from c13no.peaks (6.92, 0.88, 12.75 ppm; 4.92 A): 1 out of 4 assignments used, quality = 0.93: H LEU 96 + QD1 ILE 100 OK 93 95 100 98 4.1-4.9 1189/3472=75...(4) HE22 GLN 59 - QD1 ILE 100 far 0 99 0 - 5.0-6.4 QD PHE 92 - QD1 ILE 100 far 0 100 0 - 7.5-8.5 HE22 GLN 107 - QD1 ILE 100 far 0 78 0 - 9.4-10.7 Violated in 1 structures by 0.00 A. Peak 3488 from c13no.peaks (7.37, 0.88, 12.75 ppm; 3.93 A): 1 out of 2 assignments used, quality = 1.00: H ILE 100 + QD1 ILE 100 OK 100 100 100 100 3.4-3.6 237/2.1=87, 233/2.1=80...(17) H ARG 103 - QD1 ILE 100 far 0 98 0 - 6.0-6.6 Violated in 0 structures by 0.00 A. Peak 3489 from c13no.peaks (8.49, 0.88, 12.75 ppm; 4.47 A): 1 out of 5 assignments used, quality = 0.98: H GLN 101 + QD1 ILE 100 OK 98 99 100 100 3.3-4.2 1136/631=78, 454/3488=72...(8) H GLN 59 - QD1 ILE 100 far 0 100 0 - 6.0-8.2 H GLY 127 - QD1 ILE 100 far 0 100 0 - 7.6-13.8 H GLN 59 - QD1 ILE 400 far 0 100 0 - 8.1-9.3 H ALA 116 - QD1 ILE 100 far 0 89 0 - 8.7-10.4 Violated in 0 structures by 0.00 A. Peak 3490 from c13no.peaks (7.37, 1.17, 28.28 ppm; 3.87 A): 1 out of 2 assignments used, quality = 0.96: H ILE 100 + HG13 ILE 100 OK 96 96 100 100 1.8-2.5 233=96, 237/1.8=87...(16) 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 3 assignments used, quality = 1.00: H GLN 101 + HG13 ILE 100 OK 100 100 100 100 2.2-4.3 1136/2.9=90, 454/233=87...(9) H GLY 127 - HG13 ILE 100 far 0 99 0 - 7.9-15.1 H GLN 59 - HG13 ILE 100 far 0 99 0 - 8.7-12.0 Violated in 0 structures by 0.00 A. Peak 3492 from c13no.peaks (7.37, 1.58, 28.28 ppm; 3.75 A): 1 out of 2 assignments used, quality = 0.96: H ILE 100 + HG12 ILE 100 OK 96 96 100 100 1.8-2.2 237=95, 233/1.8=77...(18) H ARG 103 - HG12 ILE 100 far 0 89 0 - 5.4-6.2 Violated in 0 structures by 0.00 A. Peak 3493 from c13no.peaks (8.51, 1.58, 28.28 ppm; 4.42 A): 1 out of 3 assignments used, quality = 0.93: H GLN 101 + HG12 ILE 100 OK 93 93 100 100 1.7-3.1 231/237=86, 1136/2.9=76...(9) H GLN 59 - HG12 ILE 100 far 0 81 0 - 8.4-10.8 H GLY 127 - HG12 ILE 100 far 0 81 0 - 9.5-16.5 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 4 assignments used, quality = 0.99: H GLN 101 + HB ILE 100 OK 99 99 100 100 2.4-3.4 1136=99, 231/3495=62...(8) H GLN 59 - HB ILE 100 far 0 93 0 - 8.4-11.3 H GLY 127 - HB ILE 100 far 0 93 0 - 9.2-15.6 H ALA 116 - HB ILE 100 far 0 100 0 - 9.2-11.1 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 3.0-3.6 3.9=80, 237/2.9=66...(15) H ARG 103 - HB ILE 100 far 0 98 0 - 4.9-5.2 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 92 98 100 93 3.5-3.7 3.8/3455=44...(6) 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 = 0.64: H ALA 102 + HA ILE 100 OK 64 81 100 80 4.2-4.9 457/3.6=67, 230/3496=39 H GLY 106 - HA ILE 100 far 0 99 0 - 8.1-8.8 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 2 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 - 7.5-13.7 Violated in 0 structures by 0.00 A. Peak 3499 from c13no.peaks (8.92, 3.84, 44.13 ppm; 5.33 A): 0 out of 1 assignment used, quality = 0.00: H GLU 113 - QA GLY 128 far 0 97 0 - 9.6-24.1 Violated in 20 structures by 12.93 A. Peak 3500 from c13no.peaks (0.54, 3.56, 60.67 ppm; 3.79 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + HA GLN 101 OK 100 100 100 100 2.1-2.6 3331=100, 3591/3501=60...(24) Violated in 0 structures by 0.00 A. Peak 3501 from c13no.peaks (0.88, 3.56, 60.67 ppm; 3.35 A): 1 out of 5 assignments used, quality = 0.94: QQG VAL 104 + HA GLN 101 OK 94 95 100 100 1.7-2.1 3597=65, 3591/3331=44...(13) QD1 LEU 122 - HA GLN 101 far 2 90 3 - 3.1-5.3 QD2 LEU 122 - HA GLN 101 far 0 89 0 - 3.8-7.7 QD1 ILE 100 - HA GLN 101 far 0 100 0 - 4.1-5.6 QG2 ILE 100 - HA GLN 101 far 0 92 0 - 4.3-5.4 Violated in 0 structures by 0.00 A. Peak 3502 from c13no.peaks (-0.08, 3.56, 60.67 ppm; 5.22 A): 1 out of 1 assignment used, quality = 0.97: QD2 LEU 96 + HA GLN 101 OK 97 97 100 100 4.1-5.2 2.1/3331=99, 1752=93...(20) Violated in 0 structures by 0.00 A. Peak 3503 from c13no.peaks (0.55, 2.38, 34.43 ppm; 4.00 A): 1 out of 2 assignments used, quality = 0.93: QD1 LEU 96 + HG2 GLN 101 OK 93 93 100 100 2.4-3.1 4092/1.8=64, 3331/656=53...(16) QD1 LEU 96 - QG GLN 105 far 0 61 0 - 4.9-5.3 Violated in 0 structures by 0.00 A. Peak 3504 from c13no.peaks (0.88, 2.38, 34.43 ppm; 3.30 A): 2 out of 11 assignments used, quality = 0.96: QQG VAL 104 + HG2 GLN 101 OK 92 94 100 97 2.6-3.2 3596=52, 4093/1.8=48...(8) QQG VAL 104 + QG GLN 105 OK 55 62 98 91 2.2-2.7 3600/2.1=41...(8) QD1 LEU 122 - QG GLN 105 far 0 58 0 - 5.1-5.9 QD1 LEU 122 - HG2 GLN 101 far 0 90 0 - 5.2-7.1 QD1 ILE 100 - HG2 GLN 101 far 0 100 0 - 5.4-7.1 QG2 ILE 100 - HG2 GLN 101 far 0 92 0 - 6.0-7.3 QD2 LEU 122 - HG2 GLN 101 far 0 89 0 - 6.1-9.6 QD2 LEU 122 - QG GLN 105 far 0 57 0 - 6.1-7.6 QG2 ILE 100 - QG GLN 105 far 0 60 0 - 6.6-7.7 QD1 ILE 100 - QG GLN 105 far 0 70 0 - 7.0-8.1 QG1 VAL 88 - HG2 GLN 101 far 0 78 0 - 10.0-10.5 Violated in 0 structures by 0.00 A. Peak 3505 from c13no.peaks (-0.08, 2.38, 34.43 ppm; 5.50 A increased from 5.36 A): 1 out of 2 assignments used, quality = 0.77: QD2 LEU 96 + HG2 GLN 101 OK 77 100 78 100 4.9-5.7 2.1/3503=99, ~4092=76...(14) QD2 LEU 96 - QG GLN 105 far 0 70 0 - 7.0-7.6 Violated in 9 structures by 0.03 A. Peak 3506 from c13no.peaks (0.54, 2.06, 29.70 ppm; 4.61 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 96 + HB2 GLN 101 OK 100 100 100 100 1.9-2.7 3331/3.0=80, 3513/1.8=76...(22) QD1 LEU 96 - HB2 GLU 125 far 0 84 0 - 9.2-13.1 Violated in 0 structures by 0.00 A. Peak 3507 from c13no.peaks (-0.06, 2.06, 29.70 ppm; 5.50 A): 1 out of 2 assignments used, quality = 0.90: QD2 LEU 96 + HB2 GLN 101 OK 90 90 100 100 4.4-5.1 2.1/3506=94, ~3513=73...(20) QD2 LEU 96 - HB2 GLU 125 far 0 71 0 - 9.5-13.4 Violated in 0 structures by 0.00 A. Peak 3508 from c13no.peaks (1.95, 3.56, 60.67 ppm; 3.23 A): 1 out of 7 assignments used, quality = 1.00: * HB3 GLN 101 + HA GLN 101 OK 100 100 100 100 3.0-3.0 3.0=100 HB VAL 104 - HA GLN 101 far 0 92 0 - 3.5-4.5 HG LEU 122 - HA GLN 101 far 0 90 0 - 5.6-8.4 HB2 LEU 93 - HA GLN 101 far 0 83 0 - 5.6-6.7 QB ARG 123 - HA GLN 101 far 0 76 0 - 6.4-10.1 HG LEU 118 - HA GLN 101 far 0 90 0 - 7.8-8.8 HB3 GLU 125 - HA GLN 101 far 0 92 0 - 7.9-14.2 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 3 assignments used, quality = 0.99: HB2 LEU 96 + HA GLN 101 OK 99 99 100 100 3.4-4.1 3.1/3331=68, 3339=64...(21) QB ALA 117 - HA GLN 101 far 0 90 0 - 9.4-10.1 QB ALA 63 - HA GLN 401 far 0 97 0 - 9.7-11.8 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 7 assignments used, quality = 1.00: * HG2 GLN 101 + HB3 GLN 101 OK 100 100 100 100 3.0-3.0 3.0=100 QG GLN 105 - HB3 GLN 101 far 2 60 3 - 3.0-4.2 HB2 PRO 98 - HB3 GLN 101 far 0 63 0 - 5.0-5.6 HB2 PRO 98 - HB3 GLU 125 far 0 38 0 - 7.5-18.5 HB2 PRO 58 - HB3 GLN 101 far 0 78 0 - 7.7-9.2 HG3 GLU 60 - HB3 GLU 425 far 0 58 0 - 8.5-16.8 QG GLN 105 - HB3 GLU 125 far 0 36 0 - 8.7-14.9 Violated in 0 structures by 0.00 A. Peak 3512 from c13no.peaks (0.90, 1.95, 29.70 ppm; 4.25 A increased from 3.58 A): 1 out of 13 assignments used, quality = 0.71: QQG VAL 104 + HB3 GLN 101 OK 71 71 100 100 3.9-4.3 3517/1.8=82, 3501/3.0=70...(11) QD2 LEU 122 - HB3 GLU 125 poor 13 36 35 - 2.2-8.2 QG2 ILE 100 - HB3 GLU 125 far 2 72 3 - 4.1-8.7 QD1 LEU 122 - HB3 GLU 125 far 0 38 0 - 4.5-8.3 QD1 ILE 100 - HB3 GLN 101 far 0 89 0 - 5.1-6.2 HB3 LEU 96 - HB3 GLN 101 far 0 76 0 - 5.6-6.3 QD1 LEU 122 - HB3 GLN 101 far 0 63 0 - 5.6-7.4 QD2 LEU 122 - HB3 GLN 101 far 0 60 0 - 5.7-9.6 QG2 ILE 100 - HB3 GLN 101 far 0 100 0 - 5.9-6.3 QD1 ILE 100 - HB3 GLU 125 far 0 58 0 - 6.0-11.2 QQG VAL 104 - HB3 GLU 125 far 0 44 0 - 7.5-10.1 QD2 LEU 118 - HB3 GLU 125 far 0 57 0 - 7.6-13.2 HB3 LEU 96 - HB3 GLU 125 far 0 48 0 - 9.4-14.7 Violated in 1 structures by 0.00 A. Peak 3513 from c13no.peaks (0.55, 1.95, 29.70 ppm; 4.69 A): 1 out of 2 assignments used, quality = 0.99: QD1 LEU 96 + HB3 GLN 101 OK 99 99 100 100 3.4-4.1 3331/3.0=81, 4062/1.8=81...(20) QD1 LEU 96 - HB3 GLU 125 far 0 70 0 - 8.0-12.3 Violated in 0 structures by 0.00 A. Peak 3515 from c13no.peaks (-0.05, 1.95, 29.70 ppm; 5.50 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 96 - HB3 GLN 101 far 0 85 0 - 5.7-6.5 QD2 LEU 96 - HB3 GLU 125 far 0 55 0 - 8.3-12.4 Violated in 20 structures by 0.53 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 3.0-3.0 3.0=100 HA GLN 101 - HB3 GLU 125 far 0 71 0 - 7.9-14.2 Violated in 0 structures by 0.00 A. Peak 3517 from c13no.peaks (0.90, 2.06, 29.70 ppm; 4.02 A increased from 3.78 A): 1 out of 12 assignments used, quality = 0.71: QQG VAL 104 + HB2 GLN 101 OK 71 71 100 100 3.7-4.0 3512/1.8=70, 3501/3.0=64...(11) QD2 LEU 122 - HB2 GLU 125 poor 11 44 25 - 2.2-9.5 QD1 ILE 100 - HB2 GLN 101 far 2 89 3 - 4.0-5.4 HB3 LEU 96 - HB2 GLN 101 far 0 76 0 - 4.4-4.9 QD1 LEU 122 - HB2 GLU 125 far 0 46 0 - 4.5-9.3 QG2 ILE 100 - HB2 GLU 125 far 0 84 0 - 5.2-9.7 QD1 LEU 122 - HB2 GLN 101 far 0 63 0 - 5.2-7.3 QG2 ILE 100 - HB2 GLN 101 far 0 100 0 - 5.3-5.9 QD2 LEU 122 - HB2 GLN 101 far 0 60 0 - 5.3-9.6 QD1 ILE 100 - HB2 GLU 125 far 0 69 0 - 7.2-12.2 QQG VAL 104 - HB2 GLU 125 far 0 53 0 - 7.8-11.0 QD2 LEU 118 - HB2 GLU 125 far 0 67 0 - 8.1-14.1 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 0 100 0 - 6.2-6.8 HA PRO 97 - QG GLN 105 far 0 71 0 - 7.8-8.2 Violated in 20 structures by 1.80 A. Peak 3521 from c13no.peaks (6.92, 3.56, 60.67 ppm; 5.39 A): 1 out of 4 assignments used, quality = 0.87: H LEU 96 + HA GLN 101 OK 87 97 90 100 4.4-5.6 462=93, 1188/3331=82...(9) HE22 GLN 59 - HA GLN 101 far 0 97 0 - 6.5-7.7 QD PHE 92 - HA GLN 101 far 0 99 0 - 6.6-7.2 HE22 GLN 107 - HA GLN 101 far 0 73 0 - 7.2-8.2 Violated in 4 structures by 0.03 A. Peak 3522 from c13no.peaks (7.36, 3.56, 60.67 ppm; 4.40 A): 1 out of 2 assignments used, quality = 1.00: H ARG 103 + HA GLN 101 OK 100 100 100 100 3.7-4.0 244=97, 230/3.6=75...(8) H ILE 100 - HA GLN 101 far 0 99 0 - 4.9-5.1 Violated in 0 structures by 0.00 A. Peak 3523 from c13no.peaks (7.62, 3.56, 60.67 ppm; 5.08 A): 1 out of 5 assignments used, quality = 1.00: HE21 GLN 101 + HA GLN 101 OK 100 100 100 100 4.1-4.3 475=100, 1197/3.0=88...(12) H ALA 95 - HA GLN 101 far 0 97 0 - 5.8-6.9 H LEU 122 - HA GLN 101 far 0 81 0 - 7.4-8.5 HE21 GLN 59 - HA GLN 101 far 0 99 0 - 7.4-9.1 H GLY 57 - HA GLN 401 far 0 99 0 - 9.1-9.8 Violated in 0 structures by 0.00 A. Peak 3524 from c13no.peaks (8.51, 3.56, 60.67 ppm; 3.76 A): 1 out of 4 assignments used, quality = 0.99: H GLN 101 + HA GLN 101 OK 99 99 100 100 2.7-2.8 3.0=100 H ALA 116 - HA GLN 101 far 0 100 0 - 8.4-9.8 H GLN 59 - HA GLN 101 far 0 93 0 - 8.8-10.6 H GLY 127 - HA GLN 101 far 0 93 0 - 9.8-16.8 Violated in 0 structures by 0.00 A. Peak 3525 from c13no.peaks (8.08, 3.56, 60.67 ppm; 4.49 A): 1 out of 2 assignments used, quality = 1.00: H ALA 102 + HA GLN 101 OK 100 100 100 100 3.5-3.6 3.6=100 H GLY 106 - HA GLN 101 far 0 96 0 - 6.6-7.0 Violated in 0 structures by 0.00 A. Peak 3526 from c13no.peaks (7.98, 3.56, 60.67 ppm; 4.19 A): 1 out of 3 assignments used, quality = 0.90: H VAL 104 + HA GLN 101 OK 90 90 100 100 3.2-3.5 738=82, 2.8/3501=78...(8) H ARG 124 - HA GLN 101 far 0 83 0 - 7.9-11.7 H GLY 121 - HA GLN 101 far 0 90 0 - 8.6-9.6 Violated in 0 structures by 0.00 A. Peak 3529 from c13no.peaks (7.36, 1.95, 29.70 ppm; 4.59 A): 2 out of 4 assignments used, quality = 0.94: H ILE 100 + HB3 GLN 101 OK 90 100 93 97 4.4-4.7 231/3531=80, 3532/1.8=73 H ARG 103 + HB3 GLN 101 OK 46 99 48 98 4.6-4.8 230/1214=77, 244/3.0=73...(4) H ILE 100 - HB3 GLU 125 far 0 72 0 - 4.8-13.7 H ARG 103 - HB3 GLU 125 far 0 70 0 - 5.3-12.8 Violated in 0 structures by 0.00 A. Peak 3530 from c13no.peaks (8.09, 1.95, 29.70 ppm; 4.21 A): 1 out of 4 assignments used, quality = 1.00: H ALA 102 + HB3 GLN 101 OK 100 100 100 100 2.2-2.7 1214=97, 3533/1.8=79...(9) H ALA 102 - HB3 GLU 125 far 0 71 0 - 6.0-15.3 H GLY 106 - HB3 GLN 101 far 0 83 0 - 7.4-8.2 H GLY 106 - HB3 GLU 125 far 0 53 0 - 9.2-14.6 Violated in 0 structures by 0.00 A. Peak 3531 from c13no.peaks (8.51, 1.95, 29.70 ppm; 3.74 A): 1 out of 4 assignments used, quality = 0.93: H GLN 101 + HB3 GLN 101 OK 93 93 100 100 2.5-2.7 1134/1.8=85, 4.0=83...(13) H GLY 127 - HB3 GLU 125 far 0 51 0 - 4.5-7.8 H GLN 101 - HB3 GLU 125 far 0 63 0 - 6.2-14.3 H GLN 59 - HB3 GLN 101 far 0 81 0 - 9.9-11.8 Violated in 0 structures by 0.00 A. Peak 3532 from c13no.peaks (7.36, 2.06, 29.70 ppm; 4.84 A increased from 4.07 A): 1 out of 4 assignments used, quality = 0.99: H ILE 100 + HB2 GLN 101 OK 99 100 100 99 4.4-4.8 454/1134=93, 3529/1.8=56...(5) H ARG 103 - HB2 GLN 101 far 0 99 0 - 5.3-5.5 H ILE 100 - HB2 GLU 125 far 0 84 0 - 5.7-15.0 H ARG 103 - HB2 GLU 125 far 0 82 0 - 6.8-14.5 Violated in 0 structures by 0.00 A. Peak 3533 from c13no.peaks (8.09, 2.06, 29.70 ppm; 4.04 A): 1 out of 4 assignments used, quality = 0.95: H ALA 102 + HB2 GLN 101 OK 95 96 100 100 3.5-3.9 1214/1.8=86, 4.4=75...(8) H ALA 102 - HB2 GLU 125 far 0 77 0 - 7.0-16.8 H GLY 106 - HB2 GLN 101 far 0 65 0 - 8.5-8.9 H GLY 106 - HB2 GLU 125 far 0 49 0 - 8.5-15.7 Violated in 0 structures by 0.00 A. Peak 3534 from c13no.peaks (7.95, 2.06, 29.70 ppm; 4.06 A): 0 out of 4 assignments used, quality = 0.00: H GLY 128 - HB2 GLU 125 far 2 83 3 - 3.8-10.1 H VAL 104 - HB2 GLN 101 far 0 81 0 - 5.5-5.9 H GLY 121 - HB2 GLU 125 far 0 62 0 - 5.7-12.7 H VAL 104 - HB2 GLU 125 far 0 62 0 - 7.9-13.3 Violated in 20 structures by 1.19 A. Peak 3535 from c13no.peaks (8.52, 2.06, 29.70 ppm; 3.55 A): 1 out of 5 assignments used, quality = 0.78: H GLN 101 + HB2 GLN 101 OK 78 78 100 100 2.2-2.6 1134=78, 1135/1.8=66...(16) H GLY 127 - HB2 GLU 125 far 6 44 13 - 2.8-7.9 H GLN 101 - HB2 GLU 125 far 0 59 0 - 7.3-15.5 H GLN 59 - HB2 GLN 101 far 0 60 0 - 8.2-10.1 H ALA 116 - HB2 GLN 101 far 0 95 0 - 9.6-11.2 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 3 assignments used, quality = 1.00: H ARG 103 + HA ARG 103 OK 100 100 100 100 2.8-2.9 3.0=100 H ILE 100 - HA ARG 103 far 0 100 0 - 7.2-7.8 QE PHE 47 - HA LEU 86 far 0 63 0 - 7.6-8.0 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 4 assignments used, quality = 0.99: H VAL 104 + HA ARG 103 OK 99 99 100 100 3.5-3.6 3.6=100 H ARG 124 - HA ARG 103 far 0 63 0 - 6.5-10.7 H ALA 115 - HA LEU 86 far 0 38 0 - 8.8-9.8 H GLY 121 - HA ARG 103 far 0 99 0 - 9.2-10.9 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 6 assignments used, quality = 1.00: HA ARG 103 + HB3 ARG 103 OK 100 100 100 100 2.3-2.6 3.0=100 HA LEU 118 - HB3 ARG 103 far 0 97 0 - 6.2-9.4 HA PRO 98 - HB3 ARG 103 far 0 81 0 - 7.6-9.5 HA GLU 67 - QB ARG 46 far 0 29 0 - 8.0-12.0 HA ARG 103 - HB2 ARG 124 far 0 46 0 - 8.6-13.3 HA LEU 118 - HB2 ARG 124 far 0 42 0 - 9.1-12.2 Violated in 0 structures by 0.00 A. Peak 3543 from c13no.peaks (0.89, 2.00, 31.19 ppm; 3.32 A): 2 out of 6 assignments used, quality = 0.90: QD1 LEU 122 + HB2 ARG 103 OK 79 85 100 93 1.9-2.5 3556/1.8=35, 4007/3.4=32...(16) QD2 LEU 122 + HB2 ARG 103 OK 53 83 73 88 1.9-4.0 3546/3.4=46, 3556/1.8=31...(11) QQG VAL 104 - HB2 ARG 103 far 2 90 3 - 3.3-3.9 QG2 ILE 100 - HB2 ARG 103 far 0 96 0 - 3.5-4.7 QD1 ILE 100 - HB2 ARG 103 far 0 99 0 - 5.9-6.4 QD2 LEU 118 - HB2 ARG 103 far 0 65 0 - 6.8-8.5 Violated in 0 structures by 0.00 A. Peak 3544 from c13no.peaks (4.18, 1.74, 27.63 ppm; 3.45 A): 1 out of 6 assignments used, quality = 0.99: HA ARG 103 + HG3 ARG 103 OK 99 100 100 99 2.5-3.3 3.9=68, 3552/2.5=52...(14) HA LEU 118 - HG3 ARG 103 far 0 97 0 - 6.6-10.1 HA PRO 98 - HG3 ARG 103 far 0 81 0 - 6.6-9.1 HA LEU 118 - HG3 ARG 123 far 0 94 0 - 7.1-10.3 HA2 GLY 57 - HG3 ARG 423 far 0 64 0 - 7.8-10.6 HA ARG 103 - HG3 ARG 123 far 0 98 0 - 9.1-11.9 Violated in 0 structures by 0.00 A. Peak 3545 from c13no.peaks (4.18, 1.83, 27.63 ppm; 3.70 A increased from 3.48 A): 2 out of 7 assignments used, quality = 0.89: HA ARG 103 + HG2 ARG 103 OK 70 100 70 100 3.5-3.9 3.9=84, 3544/1.8=80...(13) HA LEU 86 + HG LEU 86 OK 62 62 100 100 2.7-3.6 827/2.1=84, 4.3=65...(13) HA PRO 98 - HG2 ARG 103 far 0 81 0 - 6.7-9.3 HA2 GLY 57 - HG2 ARG 423 far 0 62 0 - 7.1-10.4 HA LEU 118 - HG2 ARG 103 far 0 97 0 - 7.4-9.3 HA LEU 118 - HG2 ARG 123 far 0 92 0 - 7.8-9.4 HA ARG 103 - HG2 ARG 123 far 0 97 0 - 9.2-12.4 Violated in 0 structures by 0.00 A. Peak 3546 from c13no.peaks (0.89, 3.24, 43.81 ppm; 3.16 A): 1 out of 7 assignments used, quality = 0.51: QD2 LEU 122 + QD ARG 103 OK 51 63 93 88 2.1-3.3 2.1/4007=45, 4008=42...(13) QG2 ILE 100 - QD ARG 103 far 5 100 5 - 2.7-5.2 QD1 LEU 122 - QD ARG 103 far 2 65 3 - 3.2-4.0 QQG VAL 104 - QD ARG 103 far 0 73 0 - 5.0-5.6 QD1 ILE 100 - QD ARG 103 far 0 90 0 - 5.5-7.7 HB3 LEU 96 - QD ARG 103 far 0 73 0 - 7.5-10.2 QD2 LEU 118 - QD ARG 103 far 0 85 0 - 7.5-8.5 Violated in 3 structures by 0.02 A. Peak 3547 from c13no.peaks (3.25, 1.83, 27.63 ppm; 3.32 A): 1 out of 9 assignments used, quality = 0.99: QD ARG 103 + HG2 ARG 103 OK 99 99 100 100 2.1-2.5 2.5=100 QD ARG 124 - HG2 ARG 123 far 0 52 0 - 4.3-8.4 QD ARG 103 - HG2 ARG 123 far 0 94 0 - 5.7-9.8 QD ARG 124 - HG2 ARG 103 far 0 57 0 - 5.9-11.4 HD3 PRO 97 - HG2 ARG 123 far 0 86 0 - 6.6-9.9 HD3 PRO 97 - HG2 ARG 103 far 0 92 0 - 7.2-9.5 HD2 ARG 108 - HG LEU 86 far 0 47 0 - 8.2-14.7 HA LEU 73 - HG LEU 86 far 0 53 0 - 8.4-10.7 HB2 PHE 50 - HG2 ARG 423 far 0 94 0 - 9.2-15.9 Violated in 0 structures by 0.00 A. Peak 3548 from c13no.peaks (4.00, 1.83, 27.63 ppm; 3.83 A): 1 out of 7 assignments used, quality = 0.93: HA ILE 100 + HG2 ARG 103 OK 93 97 100 95 1.9-3.8 3549/1.8=64, 3455/3.0=54...(7) QA GLY 121 - HG2 ARG 123 far 0 67 0 - 4.1-6.3 HA ILE 100 - HG2 ARG 123 far 0 92 0 - 5.0-8.6 QA GLY 121 - HG2 ARG 103 far 0 73 0 - 6.6-9.1 HB3 SER 111 - HG LEU 86 far 0 63 0 - 7.0-10.4 HB3 SER 79 - HG LEU 86 far 0 65 0 - 7.1-10.5 HA GLN 105 - HG2 ARG 103 far 0 65 0 - 8.5-9.5 Violated in 1 structures by 0.00 A. Peak 3549 from c13no.peaks (4.01, 1.74, 27.63 ppm; 4.19 A): 1 out of 2 assignments used, quality = 0.93: HA ILE 100 + HG3 ARG 103 OK 93 100 95 98 2.5-4.5 3548/1.8=83, 3455/3.0=65...(7) HA ILE 100 - HG3 ARG 123 far 0 98 0 - 4.8-7.6 Violated in 2 structures by 0.02 A. Peak 3550 from c13no.peaks (3.25, 1.74, 27.63 ppm; 3.22 A): 1 out of 7 assignments used, quality = 0.99: QD ARG 103 + HG3 ARG 103 OK 99 99 100 100 2.1-2.5 2.5=100 QD ARG 124 - HG3 ARG 123 far 0 54 0 - 3.6-8.2 QD ARG 103 - HG3 ARG 123 far 0 96 0 - 5.9-8.7 HD3 PRO 97 - HG3 ARG 123 far 0 88 0 - 6.2-9.6 QD ARG 124 - HG3 ARG 103 far 0 57 0 - 7.2-12.7 HD3 PRO 97 - HG3 ARG 103 far 0 92 0 - 7.9-9.9 HB2 PHE 50 - HG3 ARG 423 far 0 96 0 - 9.4-16.9 Violated in 0 structures by 0.00 A. Peak 3551 from c13no.peaks (4.01, 3.24, 43.81 ppm; 3.63 A increased from 3.42 A): 1 out of 3 assignments used, quality = 0.53: HA ARG 46 + QD ARG 46 OK 53 61 95 93 2.2-3.7 4.4=55, 2.9/661=51...(5) HA ILE 100 - QD ARG 103 far 17 100 18 - 2.9-5.1 HA GLN 71 - QD ARG 46 far 0 55 0 - 8.1-12.1 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 4 assignments used, quality = 0.98: HA ARG 103 + QD ARG 103 OK 98 99 100 100 2.0-3.7 445=85, 3544/2.5=67...(13) HA GLU 99 - QD ARG 103 far 0 76 0 - 5.4-7.2 HA LEU 118 - QD ARG 103 far 0 87 0 - 7.3-8.3 HA PRO 98 - QD ARG 103 far 0 95 0 - 7.6-9.1 Violated in 0 structures by 0.00 A. Peak 3554 from c13no.peaks (0.89, 1.74, 27.63 ppm; 4.10 A increased from 3.28 A): 4 out of 14 assignments used, quality = 0.91: QG2 ILE 100 + HG3 ARG 123 OK 76 98 83 94 1.8-4.7 4039/2.5=78, ~2729=32...(6) QD1 LEU 122 + HG3 ARG 103 OK 34 65 53 99 1.9-4.5 ~3546=50, ~4008=46...(16) QD1 ILE 100 + HG3 ARG 123 OK 28 86 38 86 3.0-5.7 2729/2.5=61, ~4039=36...(5) QD2 LEU 122 + HG3 ARG 103 OK 26 63 43 99 2.1-4.9 3546/2.5=84, ~4007=42...(12) QG2 ILE 100 - HG3 ARG 103 far 15 100 15 - 3.9-5.1 QD2 LEU 122 - HG3 ARG 123 far 9 59 15 - 2.6-8.1 QQG VAL 104 - HG3 ARG 103 far 4 73 5 - 3.8-5.5 QD1 LEU 122 - HG3 ARG 123 far 0 61 0 - 4.7-8.0 HB3 LEU 96 - HG3 ARG 123 far 0 69 0 - 5.3-9.4 QQG VAL 104 - HG3 ARG 123 far 0 69 0 - 5.5-9.0 QD1 ILE 100 - HG3 ARG 103 far 0 90 0 - 6.1-7.3 QD2 LEU 118 - HG3 ARG 103 far 0 85 0 - 7.0-9.9 HB3 LEU 96 - HG3 ARG 103 far 0 73 0 - 7.9-10.0 QD2 LEU 118 - HG3 ARG 123 far 0 81 0 - 8.1-11.0 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 15 assignments used, quality = 0.78: QD2 LEU 86 + HG LEU 86 OK 61 61 100 100 2.1-2.1 2.1=100 QD2 LEU 122 + HG2 ARG 103 OK 27 95 33 88 1.9-5.0 3546/2.5=44, ~4007=22...(15) QG2 ILE 100 + HG2 ARG 123 OK 21 78 33 81 2.2-5.3 4039/2.5=49, ~2729=16...(9) QG2 ILE 100 - HG2 ARG 103 far 8 85 10 - 3.0-4.0 QD1 LEU 122 - HG2 ARG 103 far 5 96 5 - 2.3-4.0 QD1 ILE 100 - HG2 ARG 123 far 2 97 3 - 3.0-6.3 QD2 LEU 122 - HG2 ARG 123 far 0 89 0 - 3.5-8.2 QQG VAL 104 - HG2 ARG 103 far 0 98 0 - 4.6-5.5 QD1 LEU 122 - HG2 ARG 123 far 0 90 0 - 5.3-8.1 QD1 ILE 100 - HG2 ARG 103 far 0 100 0 - 5.5-6.7 QQG VAL 104 - HG2 ARG 123 far 0 93 0 - 6.3-9.0 QG1 VAL 88 - HG LEU 86 far 0 37 0 - 7.1-7.9 QG2 VAL 77 - HG LEU 86 far 0 64 0 - 7.7-9.1 QG1 VAL 77 - HG LEU 86 far 0 44 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 3556 from c13no.peaks (0.88, 1.92, 31.19 ppm; 3.45 A): 2 out of 11 assignments used, quality = 0.98: QD1 LEU 122 + HB3 ARG 103 OK 90 96 98 97 1.9-3.4 3543/1.8=44, 4007/3.4=39...(18) QD2 LEU 122 + HB3 ARG 103 OK 81 95 93 93 1.9-4.1 4008/3.4=43, 3543/1.8=30...(13) QQG VAL 104 - HB3 ARG 103 far 0 98 0 - 3.8-5.1 QG2 ILE 100 - HB3 ARG 103 far 0 85 0 - 4.6-5.6 QG2 ILE 100 - HB2 ARG 124 far 0 33 0 - 5.4-8.3 QD2 LEU 122 - HB2 ARG 124 far 0 40 0 - 5.8-7.9 QD1 LEU 122 - HB2 ARG 124 far 0 40 0 - 6.5-9.6 QD1 ILE 100 - HB2 ARG 124 far 0 46 0 - 6.6-10.4 QD1 ILE 100 - HB3 ARG 103 far 0 100 0 - 7.0-7.7 QQG VAL 104 - HB2 ARG 124 far 0 43 0 - 9.0-11.4 QG1 VAL 88 - QB ARG 46 far 0 35 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 3557 from c13no.peaks (1.34, 4.18, 58.27 ppm; 3.63 A): 2 out of 5 assignments used, quality = 0.81: HB3 LEU 86 + HA LEU 86 OK 69 69 100 100 2.7-3.0 2.9=100 HB3 LEU 89 + HA LEU 86 OK 39 68 70 81 2.6-4.8 1886=43, 1.8/1888=37...(4) HB3 LEU 65 - HA LEU 86 far 0 62 0 - 8.0-9.4 HB3 LEU 62 - HA LEU 86 far 0 45 0 - 8.8-10.1 Violated in 0 structures by 0.00 A. Peak 3558 from c13no.peaks (1.45, 4.18, 58.27 ppm; 4.12 A increased from 3.88 A): 1 out of 4 assignments used, quality = 0.92: QB ALA 102 + HA ARG 103 OK 92 100 100 92 3.8-3.9 242/3.0=80, ~230=32...(4) HB3 LEU 118 - HA ARG 103 far 0 85 0 - 6.6-8.2 QB ALA 55 - HA ARG 403 far 0 93 0 - 7.8-10.1 Violated in 0 structures by 0.00 A. Peak 3559 from c13no.peaks (0.89, 4.18, 58.27 ppm; 3.10 A): 1 out of 10 assignments used, quality = 0.67: QD2 LEU 86 + HA LEU 86 OK 67 69 98 100 1.9-2.3 827=99, 2.1/830=50...(13) QD1 LEU 122 - HA ARG 103 far 2 85 3 - 3.1-4.1 QD2 LEU 122 - HA ARG 103 far 0 83 0 - 3.2-5.1 QQG VAL 104 - HA ARG 103 far 0 90 0 - 4.4-4.7 QG1 VAL 88 - HA LEU 86 far 0 52 0 - 5.3-6.3 QG2 ILE 100 - HA ARG 103 far 0 96 0 - 5.9-6.6 QD2 LEU 118 - HA ARG 103 far 0 65 0 - 7.9-9.2 QD1 ILE 100 - HA ARG 103 far 0 99 0 - 8.0-8.6 QQG VAL 104 - HA LEU 86 far 0 57 0 - 9.2-10.5 Violated in 1 structures by 0.04 A. Peak 3560 from c13no.peaks (7.37, 3.24, 43.81 ppm; 4.22 A): 1 out of 5 assignments used, quality = 0.85: H ARG 103 + QD ARG 103 OK 85 97 88 100 3.2-4.4 3562/2.5=71, 3.0/3552=70...(13) H ILE 100 - QD ARG 103 far 0 100 0 - 5.5-7.4 H TRP 72 - QD ARG 46 far 0 75 0 - 7.5-10.6 QE PHE 47 - QD ARG 46 far 0 97 0 - 8.3-9.1 H GLU 67 - QD ARG 46 far 0 75 0 - 9.6-13.8 Violated in 4 structures by 0.02 A. Peak 3561 from c13no.peaks (7.98, 3.24, 43.81 ppm; 5.00 A increased from 4.44 A): 1 out of 6 assignments used, quality = 0.97: H VAL 104 + QD ARG 103 OK 97 97 100 100 4.4-4.9 729=91, 3.6/3552=79...(6) H ARG 124 - QD ARG 103 far 11 71 15 - 3.4-7.7 H GLY 121 - QD ARG 103 far 0 97 0 - 7.0-9.1 H GLU 41 - QD ARG 46 far 0 88 0 - 7.9-8.9 H ARG 70 - QD ARG 46 far 0 87 0 - 8.9-12.3 H LEU 73 - QD ARG 46 far 0 87 0 - 9.3-11.4 Violated in 0 structures by 0.00 A. Peak 3562 from c13no.peaks (7.38, 1.74, 27.63 ppm; 3.84 A): 1 out of 4 assignments used, quality = 0.80: H ARG 103 + HG3 ARG 103 OK 80 85 95 100 2.0-4.1 3564/1.8=71, 3.0/3544=65...(11) H ILE 100 - HG3 ARG 103 far 0 93 0 - 4.9-7.3 H ILE 100 - HG3 ARG 123 far 0 89 0 - 6.1-9.0 H ARG 103 - HG3 ARG 123 far 0 81 0 - 7.5-10.9 Violated in 1 structures by 0.01 A. Peak 3563 from c13no.peaks (7.82, 1.74, 27.63 ppm; 4.34 A increased from 4.09 A): 1 out of 4 assignments used, quality = 0.93: H ARG 123 + HG3 ARG 123 OK 93 93 100 100 1.9-4.4 3565/1.8=86, 3.0/1232=79...(9) H ARG 123 - HG3 ARG 103 far 0 97 0 - 5.9-8.6 H LEU 118 - HG3 ARG 123 far 0 83 0 - 8.0-11.2 H LEU 118 - HG3 ARG 103 far 0 87 0 - 8.3-11.6 Violated in 1 structures by 0.00 A. Peak 3564 from c13no.peaks (7.38, 1.83, 27.63 ppm; 3.96 A): 1 out of 7 assignments used, quality = 0.81: H ARG 103 + HG2 ARG 103 OK 81 85 95 100 2.3-4.5 3562/1.8=79, 3.8/448=68...(11) H ILE 100 - HG2 ARG 103 far 0 93 0 - 4.4-6.7 HH2 TRP 72 - HG LEU 86 far 0 44 0 - 5.2-8.8 QE PHE 47 - HG LEU 86 far 0 63 0 - 6.5-9.2 H ILE 100 - HG2 ARG 123 far 0 87 0 - 6.5-10.5 HZ2 TRP 72 - HG LEU 86 far 0 60 0 - 6.9-10.6 H ARG 103 - HG2 ARG 123 far 0 78 0 - 8.0-11.3 Violated in 1 structures by 0.03 A. Peak 3565 from c13no.peaks (7.82, 1.83, 27.63 ppm; 3.95 A): 1 out of 5 assignments used, quality = 0.84: H ARG 123 + HG2 ARG 123 OK 84 91 93 100 2.6-3.9 1300/2.5=68, 3563/1.8=65...(10) H ARG 123 - HG2 ARG 103 far 0 97 0 - 4.3-7.1 H LEU 118 - HG2 ARG 123 far 0 80 0 - 8.4-10.2 H LEU 118 - HG2 ARG 103 far 0 87 0 - 9.2-10.8 H ALA 61 - HG2 ARG 423 far 0 62 0 - 9.5-14.3 Violated in 4 structures by 0.07 A. Peak 3566 from c13no.peaks (7.36, 1.92, 31.19 ppm; 3.68 A): 1 out of 7 assignments used, quality = 1.00: H ARG 103 + HB3 ARG 103 OK 100 100 100 100 2.9-3.6 3.8=93, 3568/1.8=76...(13) H ILE 100 - HB3 ARG 103 far 0 100 0 - 5.8-7.8 QE PHE 47 - QB ARG 46 far 0 56 0 - 7.3-7.7 H TRP 72 - QB ARG 46 far 0 55 0 - 7.4-9.8 H GLU 67 - QB ARG 46 far 0 29 0 - 7.6-11.4 H ARG 103 - HB2 ARG 124 far 0 46 0 - 8.8-13.5 H ILE 100 - HB2 ARG 124 far 0 45 0 - 9.3-13.6 Violated in 0 structures by 0.00 A. Peak 3567 from c13no.peaks (7.98, 1.92, 31.19 ppm; 3.96 A): 2 out of 9 assignments used, quality = 0.95: H VAL 104 + HB3 ARG 103 OK 93 97 98 99 3.1-4.1 4.3=76, 3569/1.8=75...(7) H ARG 124 + HB2 ARG 124 OK 26 26 100 99 2.6-3.8 4.0=93, 1338/1.8=60...(6) H ARG 124 - HB3 ARG 103 far 0 71 0 - 4.9-8.5 H GLY 121 - HB2 ARG 124 far 0 41 0 - 6.5-10.2 H GLY 121 - HB3 ARG 103 far 0 97 0 - 6.8-9.5 H ARG 70 - QB ARG 46 far 0 52 0 - 7.8-10.5 H LEU 73 - QB ARG 46 far 0 52 0 - 8.9-10.9 H GLU 41 - QB ARG 46 far 0 53 0 - 9.5-10.3 H VAL 104 - HB2 ARG 124 far 0 41 0 - 9.5-13.4 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 2.2-2.7 3.8=85, 3566/1.8=70...(14) H ILE 100 - HB2 ARG 103 far 0 100 0 - 4.9-6.4 Violated in 0 structures by 0.00 A. Peak 3569 from c13no.peaks (7.98, 2.00, 31.19 ppm; 3.98 A): 1 out of 3 assignments used, quality = 0.95: H VAL 104 + HB2 ARG 103 OK 95 97 100 98 2.2-2.8 4.3=77, 486/3568=61...(6) H ARG 124 - HB2 ARG 103 far 0 71 0 - 4.6-8.4 H GLY 121 - HB2 ARG 103 far 0 97 0 - 6.8-8.6 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 4 assignments used, quality = 0.94: HA ARG 103 + HA VAL 104 OK 91 93 100 98 4.7-4.8 3.0/3572=57, ~486=49...(8) HA LEU 118 + HA VAL 104 OK 35 73 48 100 4.4-5.7 3578/2.3=83, 3.8/3941=74...(9) HA PRO 98 - HA VAL 104 far 0 99 0 - 9.6-10.3 HA GLU 99 - HA VAL 104 far 0 89 0 - 9.9-11.1 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 4 assignments used, quality = 1.00: HE22 GLN 107 + HA VAL 104 OK 100 100 100 100 1.9-3.0 488=100, 1.7/489=97...(11) QD PHE 92 - HA VAL 104 far 0 87 0 - 8.1-9.3 HE22 GLN 59 - HA VAL 104 far 0 93 0 - 9.3-10.5 HZ PHE 92 - HA VAL 104 far 0 99 0 - 9.8-11.1 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 5.1-5.4 486/3.0=99, 3583/2.3=90...(6) H ILE 100 - HA VAL 104 far 0 100 0 - 8.7-9.6 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 2.0-3.4 489=100, 1.7/488=81...(12) H GLN 107 + HA VAL 104 OK 80 81 100 99 3.0-3.8 528=68, 1235/2.3=67...(9) H SER 111 - HA VAL 104 far 0 60 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 3574 from c13no.peaks (7.98, 3.80, 65.63 ppm; 3.84 A): 1 out of 3 assignments used, quality = 0.97: H VAL 104 + HA VAL 104 OK 97 97 100 100 2.8-2.9 3.0=100 H GLY 121 - HA VAL 104 far 0 97 0 - 6.8-8.2 H ARG 124 - HA VAL 104 far 0 71 0 - 8.6-11.0 Violated in 0 structures by 0.00 A. Peak 3575 from c13no.peaks (8.58, 3.80, 65.63 ppm; 4.39 A): 1 out of 1 assignment used, quality = 1.00: H GLN 105 + HA VAL 104 OK 100 100 100 100 3.5-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 3576 from c13no.peaks (7.98, 1.97, 32.55 ppm; 3.58 A): 1 out of 4 assignments used, quality = 0.96: H VAL 104 + HB VAL 104 OK 96 97 100 100 2.5-2.9 728=97, 726/1.9=54...(7) H GLY 121 - HB VAL 104 far 0 97 0 - 5.8-7.3 H ARG 124 - HB VAL 104 far 0 71 0 - 8.3-10.2 H VAL 104 - HB3 PRO 98 far 0 68 0 - 8.9-9.9 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 2 assignments used, quality = 1.00: H GLN 105 + HB VAL 104 OK 100 100 100 100 3.8-4.2 1219/1.9=93, 4.4=84...(9) H GLN 105 - HB3 PRO 98 far 0 74 0 - 8.8-9.6 Violated in 0 structures by 0.00 A. Peak 3578 from c13no.peaks (4.17, 0.87, 22.46 ppm; 4.39 A increased from 3.90 A): 1 out of 6 assignments used, quality = 0.71: HA LEU 118 + QQG VAL 104 OK 71 73 98 99 3.7-4.4 3.0/3595=82, 3.0/3593=80...(8) HA ARG 103 - QQG VAL 104 far 2 93 3 - 4.4-4.7 HA PRO 98 - QQG VAL 104 far 0 99 0 - 5.7-6.2 HA GLU 99 - QQG VAL 104 far 0 89 0 - 7.0-7.6 HA LEU 86 - QQG VAL 104 far 0 78 0 - 9.2-10.5 HA PHE 50 - QQG VAL 404 far 0 65 0 - 9.8-13.4 Violated in 0 structures by 0.00 A. Peak 3579 from c13no.peaks (6.93, 0.87, 22.46 ppm; 4.71 A): 2 out of 4 assignments used, quality = 0.98: QD PHE 92 + QQG VAL 104 OK 93 98 98 97 4.0-4.8 2.2/3580=69, 148/3591=64...(4) HE22 GLN 107 + QQG VAL 104 OK 65 65 100 100 3.1-4.5 ~489=58, ~1238=54...(10) H LEU 96 - QQG VAL 104 far 12 99 13 - 4.4-5.7 HE22 GLN 59 - QQG VAL 104 far 0 95 0 - 5.1-6.2 Violated in 0 structures by 0.00 A. Peak 3580 from c13no.peaks (7.05, 0.87, 22.46 ppm; 4.97 A): 1 out of 4 assignments used, quality = 0.98: QE PHE 92 + QQG VAL 104 OK 98 100 100 98 3.9-4.9 165/3591=81...(4) QD PHE 50 - QQG VAL 104 far 0 60 0 - 8.0-9.7 HD2 HIS 51 - QQG VAL 104 far 0 90 0 - 8.1-14.3 QD PHE 50 - QQG VAL 404 far 0 60 0 - 8.4-10.7 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 1.9-2.2 3.5=100 H GLU 60 - QQG VAL 404 far 0 100 0 - 8.3-8.9 H GLU 60 - QQG VAL 104 far 0 100 0 - 9.3-9.8 Violated in 0 structures by 0.00 A. Peak 3582 from c13no.peaks (7.97, 0.87, 22.46 ppm; 3.28 A): 1 out of 4 assignments used, quality = 1.00: H VAL 104 + QQG VAL 104 OK 100 100 100 100 1.8-1.9 2.8=100 H ALA 115 - QQG VAL 104 far 0 81 0 - 4.4-5.5 H GLY 121 - QQG VAL 104 far 0 100 0 - 5.1-6.2 H GLY 128 - QQG VAL 104 far 0 63 0 - 6.0-13.9 Violated in 0 structures by 0.00 A. Peak 3583 from c13no.peaks (7.37, 0.87, 22.46 ppm; 4.64 A): 1 out of 3 assignments used, quality = 0.97: H ARG 103 + QQG VAL 104 OK 97 97 100 100 3.4-3.6 486/2.8=92, 495/1219=69...(12) H ILE 100 - QQG VAL 104 far 0 100 0 - 5.4-6.1 QE PHE 47 - QQG VAL 104 far 0 100 0 - 8.9-10.0 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 3 assignments used, quality = 1.00: HE21 GLN 107 + QQG VAL 104 OK 96 96 100 100 2.5-4.4 489/2.3=83, 1238/1.9=76...(11) H GLN 107 + QQG VAL 104 OK 95 96 100 99 3.3-3.6 528/2.3=86, 1235=65...(7) H SER 111 - QQG VAL 104 far 0 83 0 - 5.9-7.0 Violated in 0 structures by 0.00 A. Peak 3585 from c13no.peaks (7.66, 0.87, 22.46 ppm; 5.50 A increased from 5.20 A): 0 out of 2 assignments used, quality = 0.00: H LEU 122 - QQG VAL 104 lone 3 89 48 6 4.5-5.8 616/3946=5 HE21 GLN 64 - QQG VAL 404 far 0 97 0 - 7.0-8.9 Violated in 10 structures by 0.04 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 2.4-3.8 3.1/3941=80, 3593/2.3=79...(8) QB ALA 102 - HA VAL 104 far 0 83 0 - 6.7-6.9 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 4 assignments used, quality = 0.00: QG GLU 125 - HA VAL 104 far 0 63 0 - 6.7-13.3 QG GLU 99 - HA VAL 104 far 0 99 0 - 8.9-10.4 HB2 PRO 126 - HA VAL 104 far 0 83 0 - 9.5-19.0 HG3 GLU 60 - HA VAL 404 far 0 78 0 - 9.5-11.5 Violated in 20 structures by 3.73 A. Peak 3588 from c13no.peaks (2.44, 3.80, 65.63 ppm; 4.62 A): 1 out of 1 assignment used, quality = 1.00: QG GLN 107 + HA VAL 104 OK 100 100 100 100 1.9-4.6 2.3/489=78, 2.3/488=77...(9) Violated in 2 structures by 0.00 A. Peak 3589 from c13no.peaks (0.54, 1.97, 32.55 ppm; 4.72 A increased from 3.97 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 96 + HB VAL 104 OK 100 100 100 100 3.7-4.5 3591/1.9=100, 725/728=59...(5) QD1 LEU 96 - HB3 PRO 98 far 0 74 0 - 7.0-7.8 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): 0 out of 1 assignment used, quality = 0.00: QD1 LEU 96 - HA VAL 104 far 0 100 0 - 5.7-6.3 Violated in 20 structures by 0.63 A. Peak 3591 from c13no.peaks (0.54, 0.87, 22.46 ppm; 3.06 A): 1 out of 1 assignment used, quality = 0.93: QD1 LEU 96 + QQG VAL 104 OK 93 100 100 93 2.4-2.8 3331/3501=33...(12) Violated in 0 structures by 0.00 A. Peak 3592 from c13no.peaks (-0.07, 0.87, 22.46 ppm; 4.71 A increased from 4.19 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 96 + QQG VAL 104 OK 100 100 100 100 4.1-4.5 2.1/3591=99, ~3589=54...(10) Violated in 0 structures by 0.00 A. Peak 3593 from c13no.peaks (1.45, 0.87, 22.46 ppm; 3.36 A): 1 out of 3 assignments used, quality = 0.87: HB3 LEU 118 + QQG VAL 104 OK 87 92 100 95 2.1-3.0 1.8/3595=74, 3.0/3578=36...(9) QB ALA 102 - QQG VAL 104 far 0 100 0 - 4.7-4.8 QB ALA 55 - QQG VAL 404 far 0 87 0 - 4.9-6.8 Violated in 0 structures by 0.00 A. Peak 3594 from c13no.peaks (1.97, 0.87, 22.46 ppm; 2.74 A): 1 out of 8 assignments used, quality = 1.00: HB VAL 104 + QQG VAL 104 OK 100 100 100 100 1.9-1.9 1.9=100 HB2 ARG 103 - QQG VAL 104 far 0 60 0 - 3.3-3.9 HB2 PRO 109 - QQG VAL 104 far 0 73 0 - 3.6-4.8 HB3 GLN 101 - QQG VAL 104 far 0 90 0 - 3.9-4.3 QB ARG 123 - QQG VAL 104 far 0 99 0 - 6.0-8.0 HB3 PRO 98 - QQG VAL 104 far 0 78 0 - 7.4-8.0 HB3 PRO 126 - QQG VAL 104 far 0 92 0 - 7.9-13.7 HB2 GLU 53 - QQG VAL 404 far 0 99 0 - 9.6-12.6 Violated in 0 structures by 0.00 A. Peak 3595 from c13no.peaks (2.10, 0.87, 22.46 ppm; 3.23 A): 1 out of 13 assignments used, quality = 0.77: HB2 LEU 118 + QQG VAL 104 OK 77 85 100 90 1.8-2.0 1.8/3593=66, 3.0/3578=33...(8) QB GLN 105 - QQG VAL 104 far 0 99 0 - 3.5-3.8 HG2 PRO 109 - QQG VAL 104 far 0 100 0 - 4.1-5.0 QB GLU 114 - QQG VAL 104 far 0 96 0 - 4.9-5.6 HB3 PRO 58 - QQG VAL 104 far 0 65 0 - 6.6-7.1 HG3 PRO 97 - QQG VAL 104 far 0 100 0 - 6.9-8.3 QB GLN 59 - QQG VAL 104 far 0 99 0 - 7.3-7.8 HB2 PRO 112 - QQG VAL 104 far 0 100 0 - 7.5-8.5 HB2 GLU 60 - QQG VAL 404 far 0 73 0 - 7.5-8.5 QB GLN 59 - QQG VAL 404 far 0 99 0 - 8.2-9.1 HG3 PRO 98 - QQG VAL 104 far 0 100 0 - 8.8-9.3 QB GLU 67 - QQG VAL 404 far 0 83 0 - 9.5-12.8 QB GLU 85 - QQG VAL 104 far 0 81 0 - 9.9-11.3 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 5 assignments used, quality = 0.99: HG2 GLN 101 + QQG VAL 104 OK 99 100 100 99 2.6-3.2 1.8/4093=61, 3504=59...(8) HG3 GLU 60 - QQG VAL 404 far 0 92 0 - 5.9-7.3 HB2 PRO 58 - QQG VAL 104 far 0 73 0 - 6.2-6.7 HG2 GLU 114 - QQG VAL 104 far 0 81 0 - 7.3-8.0 HB2 PRO 98 - QQG VAL 104 far 0 57 0 - 7.6-8.1 Violated in 0 structures by 0.00 A. Peak 3597 from c13no.peaks (3.58, 0.87, 22.46 ppm; 3.62 A): 1 out of 2 assignments used, quality = 0.87: HA GLN 101 + QQG VAL 104 OK 87 87 100 100 1.7-2.1 3501=82, 738/2.8=51...(13) HD3 PRO 109 - QQG VAL 104 far 0 83 0 - 3.8-4.6 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 = 0.85: HA GLN 101 + HB VAL 104 OK 85 87 98 100 3.5-4.5 3597/1.9=93, 738/728=73...(7) HD3 PRO 109 - HB VAL 104 far 0 83 0 - 5.5-7.9 HA GLN 101 - HB3 PRO 98 far 0 58 0 - 7.4-8.0 Violated in 1 structures by 0.00 A. Peak 3599 from c13no.peaks (0.91, 2.40, 34.43 ppm; 3.80 A increased from 3.37 A): 1 out of 13 assignments used, quality = 0.66: QD1 LEU 93 + QG GLN 105 OK 66 68 100 97 2.2-3.6 1224/2.3=53, 1230/2.3=46...(8) QD1 LEU 93 - HG2 GLN 101 far 5 39 13 - 3.8-4.6 QD1 ILE 100 - HG2 GLN 101 far 0 34 0 - 5.4-7.1 QD1 LEU 118 - QG GLN 105 far 0 76 0 - 5.6-6.5 QG2 ILE 100 - HG2 GLN 101 far 0 64 0 - 6.0-7.3 HB3 LEU 96 - HG2 GLN 101 far 0 62 0 - 6.0-6.6 QG2 ILE 100 - QG GLN 105 far 0 98 0 - 6.6-7.7 QD1 LEU 118 - HG2 GLN 101 far 0 44 0 - 6.9-7.8 QD1 ILE 100 - QG GLN 105 far 0 60 0 - 7.0-8.1 QD2 LEU 118 - QG GLN 105 far 0 99 0 - 7.8-8.6 HB3 LEU 96 - QG GLN 105 far 0 97 0 - 8.1-8.8 QD2 LEU 118 - HG2 GLN 101 far 0 66 0 - 8.9-9.6 QG1 VAL 88 - HG2 GLN 101 far 0 68 0 - 10.0-10.5 Violated in 0 structures by 0.00 A. Peak 3600 from c13no.peaks (0.90, 2.09, 28.70 ppm; 3.85 A increased from 3.42 A): 1 out of 6 assignments used, quality = 0.59: QQG VAL 104 + QB GLN 105 OK 59 60 100 99 3.5-3.8 3.5/1216=65, 4.5=63...(10) QG2 ILE 100 - QB GLN 105 far 0 100 0 - 7.6-8.6 QD2 LEU 118 - QB GLN 105 far 0 93 0 - 8.0-8.8 QD1 ILE 100 - QB GLN 105 far 0 81 0 - 8.4-9.4 HB3 LEU 96 - QB GLN 105 far 0 85 0 - 9.7-10.8 QD2 LEU 86 - QB GLN 105 far 0 97 0 - 9.8-13.7 Violated in 0 structures by 0.00 A. Peak 3601 from c13no.peaks (0.87, 3.97, 59.38 ppm; 3.55 A): 1 out of 6 assignments used, quality = 0.95: QQG VAL 104 + HA GLN 105 OK 95 100 100 95 3.0-3.1 1219/3.0=59, 4.7=43...(10) QD1 LEU 122 - HA GLN 105 far 0 100 0 - 5.8-6.3 QD2 LEU 122 - HA GLN 105 far 0 100 0 - 7.2-8.2 QG2 ILE 100 - HA GLN 105 far 0 60 0 - 8.5-10.0 QD1 ILE 100 - HA GLN 105 far 0 98 0 - 9.4-10.5 QD2 LEU 86 - HA GLN 105 far 0 85 0 - 9.5-13.6 Violated in 0 structures by 0.00 A. Peak 3602 from c13no.peaks (8.58, 3.97, 59.38 ppm; 3.58 A): 1 out of 1 assignment used, quality = 1.00: H GLN 105 + HA GLN 105 OK 100 100 100 100 2.7-2.8 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 2.1-2.5 3.3=99, 1215/2.1=62...(8) Violated in 0 structures by 0.00 A. Peak 3604 from c13no.peaks (7.98, 2.09, 28.70 ppm; 4.77 A increased from 4.24 A): 1 out of 1 assignment used, quality = 0.84: H VAL 104 + QB GLN 105 OK 84 89 95 100 4.1-4.7 494/1216=89, 2.8/3600=83...(5) Violated in 0 structures by 0.00 A. Peak 3605 from c13no.peaks (8.59, 2.40, 34.43 ppm; 3.65 A): 1 out of 2 assignments used, quality = 0.99: H GLN 105 + QG GLN 105 OK 99 99 100 100 1.9-2.4 1215=97, 1216/2.1=85...(9) H GLN 105 - HG2 GLN 101 far 0 65 0 - 4.8-5.1 Violated in 0 structures by 0.00 A. Peak 3606 from c13no.peaks (2.38, 3.95, 46.37 ppm; 5.50 A increased from 4.96 A): 1 out of 4 assignments used, quality = 0.76: QG GLN 105 + QA GLY 106 OK 76 87 100 87 5.1-5.3 1418/4.4=72, 4108/2.5=43...(4) HG3 GLU 60 - QA GLY 421 far 0 37 0 - 6.5-9.1 HG2 GLU 60 - QA GLY 421 far 0 44 0 - 7.2-9.6 HG2 GLN 101 - QA GLY 106 far 0 99 0 - 8.7-9.1 Violated in 0 structures by 0.00 A. Peak 3607 from c13no.peaks (1.94, 3.95, 46.37 ppm; 4.90 A): 1 out of 13 assignments used, quality = 0.65: HG LEU 122 + QA GLY 121 OK 65 69 95 100 3.8-5.1 4003=96, 1324/2.5=92...(17) HB3 GLU 125 - QA GLY 121 lone 0 69 45 1 2.9-10.6 HB3 ARG 103 - QA GLY 106 far 0 73 0 - 5.7-7.0 HG LEU 122 - QA GLY 106 far 0 99 0 - 6.3-9.4 HB VAL 104 - QA GLY 106 far 0 71 0 - 6.3-7.0 HG LEU 118 - QA GLY 121 far 0 69 0 - 6.5-7.4 HB VAL 104 - QA GLY 121 far 0 43 0 - 6.5-7.7 HB3 ARG 103 - QA GLY 121 far 0 44 0 - 6.7-8.8 HG LEU 118 - QA GLY 106 far 0 99 0 - 8.3-9.1 HB2 LEU 93 - QA GLY 106 far 0 97 0 - 8.5-9.8 HB3 GLN 101 - QA GLY 106 far 0 97 0 - 8.5-9.4 QB ARG 46 - QA GLY 421 far 0 58 0 - 8.8-13.3 HB3 GLU 125 - QA GLY 106 far 0 100 0 - 8.9-14.2 Violated in 3 structures by 0.01 A. Peak 3608 from c13no.peaks (1.59, 3.95, 46.37 ppm; 5.50 A increased from 5.33 A): 1 out of 4 assignments used, quality = 0.22: HB3 LEU 122 + QA GLY 121 OK 22 48 45 100 5.4-5.7 1327/2.5=93, ~1326=90...(15) HB3 LEU 122 - QA GLY 106 far 0 78 0 - 7.1-8.9 QB ALA 95 - QA GLY 121 far 0 50 0 - 9.4-10.9 HG12 ILE 100 - QA GLY 121 far 0 61 0 - 9.4-11.0 Violated in 16 structures by 0.10 A. Peak 3609 from c13no.peaks (0.88, 3.95, 46.37 ppm; 5.16 A): 3 out of 9 assignments used, quality = 0.99: QQG VAL 104 + QA GLY 106 OK 95 97 98 100 4.8-5.0 1235/2.6=83, 3601/4.4=68...(8) QD1 LEU 122 + QA GLY 121 OK 57 62 93 100 4.0-5.3 3995/2.5=90, 2.1/3607=82...(15) QD2 LEU 122 + QA GLY 121 OK 44 61 73 100 2.6-5.5 2.1/3607=82, 3991/2.5=81...(16) QG2 ILE 100 - QA GLY 121 far 1 55 3 - 5.2-7.4 QD1 LEU 122 - QA GLY 106 lone 0 95 55 1 4.3-6.3 QD2 LEU 122 - QA GLY 106 lone 0 93 25 1 4.7-7.7 QQG VAL 104 - QA GLY 121 far 0 65 0 - 5.8-6.7 QD1 ILE 100 - QA GLY 121 far 0 70 0 - 6.9-8.2 QG2 ILE 100 - QA GLY 106 far 0 87 0 - 8.8-9.7 Violated in 0 structures by 0.00 A. Peak 3610 from c13no.peaks (4.74, 3.95, 46.37 ppm; 4.16 A): 0 out of 1 assignment used, quality = 0.00: HA HIS 51 - QA GLY 421 far 0 55 0 - 8.8-13.9 Violated in 20 structures by 9.02 A. Peak 3611 from c13no.peaks (7.47, 3.95, 46.37 ppm; 4.30 A): 1 out of 4 assignments used, quality = 0.99: H GLN 107 + QA GLY 106 OK 99 99 100 100 2.9-2.9 2.6=100 HE21 GLN 107 - QA GLY 106 far 4 87 5 - 3.7-6.1 HE21 GLN 107 - QA GLY 121 far 0 55 0 - 5.5-7.4 H GLN 107 - QA GLY 121 far 0 69 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 3612 from c13no.peaks (7.65, 3.95, 46.37 ppm; 4.31 A): 1 out of 3 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 - 6.6-10.0 H LEU 122 - QA GLY 106 far 0 100 0 - 9.2-10.8 Violated in 0 structures by 0.00 A. Peak 3613 from c13no.peaks (7.97, 3.95, 46.37 ppm; 3.65 A): 1 out of 5 assignments used, quality = 0.66: H GLY 121 + QA GLY 121 OK 66 66 100 100 2.2-2.2 2.5=100 H ARG 124 - QA GLY 121 far 0 39 0 - 3.8-7.2 H VAL 104 - QA GLY 106 far 0 98 0 - 5.7-6.0 H VAL 104 - QA GLY 121 far 0 66 0 - 7.8-8.7 H ALA 115 - QA GLY 121 far 0 37 0 - 9.5-10.5 Violated in 0 structures by 0.00 A. Peak 3614 from c13no.peaks (8.40, 3.95, 46.37 ppm; 4.94 A): 1 out of 2 assignments used, quality = 0.66: H ASP 120 + QA GLY 121 OK 66 66 100 99 4.4-4.6 597/2.5=96, 594/2.5=79, ~614=47 H ALA 55 - QA GLY 421 far 0 70 0 - 7.6-10.3 Violated in 0 structures by 0.00 A. Peak 3615 from c13no.peaks (0.92, 2.30, 29.57 ppm; 3.62 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 118 + QB GLN 107 OK 99 99 100 100 1.7-2.0 3935=99, 3618/2.1=76...(9) QD2 LEU 118 + QB GLN 107 OK 92 97 95 100 3.3-3.6 3933=87, 2.1/3935=74...(8) QD1 LEU 93 - QB GLN 107 far 2 97 3 - 3.7-5.3 QG2 ILE 100 - QB GLN 107 far 0 71 0 - 7.8-10.1 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 = 0.34: HD3 PRO 109 + QB GLN 107 OK 34 73 93 51 3.4-4.6 3670/3935=27, ~3707=19 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 10 assignments used, quality = 0.00: QQG VAL 104 - HA ARG 108 far 0 57 0 - 4.4-5.5 QQG VAL 104 - HA GLN 107 far 0 98 0 - 4.9-5.3 QD1 LEU 122 - HA GLN 107 far 0 96 0 - 5.6-7.1 QG1 VAL 88 - HA ALA 61 far 0 62 0 - 6.0-6.5 QD2 LEU 122 - HA GLN 107 far 0 95 0 - 6.3-9.4 QD1 LEU 122 - HA ARG 108 far 0 54 0 - 7.5-9.0 QD2 LEU 86 - HA ARG 108 far 0 57 0 - 8.0-10.6 QG1 VAL 88 - HA ALA 361 far 0 62 0 - 8.9-10.1 QD2 LEU 122 - HA ARG 108 far 0 53 0 - 9.0-11.4 QQG VAL 104 - HA ALA 361 far 0 93 0 - 9.3-10.5 Violated in 20 structures by 1.00 A. Peak 3618 from c13no.peaks (0.92, 2.44, 34.43 ppm; 3.28 A): 1 out of 4 assignments used, quality = 0.99: QD1 LEU 118 + QG GLN 107 OK 99 99 100 99 1.7-3.3 3936=69, 3935/2.1=62...(13) QD2 LEU 118 - QG GLN 107 far 10 97 10 - 2.3-4.1 QD1 LEU 93 - QG GLN 107 far 0 97 0 - 4.0-6.8 QG2 ILE 100 - QG GLN 107 far 0 71 0 - 7.2-10.4 Violated in 3 structures by 0.01 A. Peak 3619 from c13no.peaks (0.51, 2.44, 34.43 ppm; 4.67 A): 0 out of 1 assignment used, quality = 0.00: QD1 LEU 96 - QG GLN 107 far 0 63 0 - 6.8-9.4 Violated in 20 structures by 4.28 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 2.1-3.1 3.3=100 HE21 GLN 107 + QB GLN 107 OK 85 85 100 100 1.9-3.9 3.8=100 H SER 111 - QB GLN 107 far 0 95 0 - 7.0-7.8 Violated in 0 structures by 0.00 A. Peak 3622 from c13no.peaks (7.85, 2.30, 29.57 ppm; 4.68 A): 0 out of 2 assignments used, quality = 0.00: H LEU 118 - QB GLN 107 far 0 89 0 - 5.7-6.3 H GLU 114 - QB GLN 107 far 0 81 0 - 8.0-8.9 Violated in 20 structures by 1.13 A. Peak 3623 from c13no.peaks (7.47, 4.33, 55.72 ppm; 3.67 A): 1 out of 6 assignments used, quality = 1.00: H GLN 107 + HA GLN 107 OK 100 100 100 100 2.9-2.9 3.0=100 HE21 GLN 107 - HA GLN 107 far 0 85 0 - 4.4-6.1 H GLN 107 - HA ARG 108 far 0 60 0 - 4.7-5.1 H SER 111 - HA ARG 108 far 0 53 0 - 6.1-6.5 HE21 GLN 107 - HA ARG 108 far 0 45 0 - 6.9-8.6 H SER 111 - HA GLN 107 far 0 95 0 - 9.4-10.3 Violated in 0 structures by 0.00 A. Peak 3624 from c13no.peaks (7.47, 2.44, 34.43 ppm; 3.59 A): 2 out of 3 assignments used, quality = 0.99: HE21 GLN 107 + QG GLN 107 OK 97 97 100 100 2.2-3.4 2.3=100 H GLN 107 + QG GLN 107 OK 71 95 78 97 2.0-3.9 1233/2.1=73, 1232=68...(7) H SER 111 - QG GLN 107 far 0 81 0 - 7.2-9.5 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 3 assignments used, quality = 0.99: HE21 GLN 64 + HG3 GLN 64 OK 99 99 100 100 2.3-2.9 3.5=100 H PHE 47 - HG3 GLN 64 far 0 97 0 - 8.9-11.8 H LEU 122 - HG3 GLN 364 far 0 92 0 - 9.8-13.8 Violated in 0 structures by 0.00 A. Peak 3628 from c13no.peaks (7.62, 2.48, 34.43 ppm; 3.72 A): 0 out of 4 assignments used, quality = 0.00: HE21 GLN 59 - HG3 GLN 364 far 0 100 0 - 6.4-8.8 H PHE 47 - HG3 GLN 64 far 0 63 0 - 8.9-11.8 H LEU 122 - HG3 GLN 364 far 0 76 0 - 9.8-13.8 H ALA 95 - HG3 GLN 64 far 0 99 0 - 9.9-12.3 Violated in 20 structures by 3.25 A. Peak 3629 from c13no.peaks (0.88, 1.53, 26.01 ppm; 3.87 A): 0 out of 5 assignments used, quality = 0.00: QQG VAL 104 - QG ARG 108 far 0 96 0 - 5.6-6.9 QD2 LEU 86 - QG ARG 108 far 0 99 0 - 6.5-10.2 QD1 LEU 122 - QG ARG 108 far 0 92 0 - 7.9-10.0 QD2 LEU 122 - QG ARG 108 far 0 90 0 - 9.0-12.3 QG1 VAL 88 - QG ARG 108 far 0 76 0 - 9.7-11.9 Violated in 20 structures by 2.01 A. Peak 3630 from c13no.peaks (3.15, 1.53, 26.01 ppm; 3.69 A): 1 out of 1 assignment used, quality = 1.00: HD3 ARG 108 + QG ARG 108 OK 100 100 100 100 2.1-2.4 2.5=100 Violated in 0 structures by 0.00 A. Peak 3631 from c13no.peaks (3.27, 1.53, 26.01 ppm; 3.63 A): 1 out of 1 assignment used, quality = 1.00: HD2 ARG 108 + QG ARG 108 OK 100 100 100 100 2.2-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 3632 from c13no.peaks (3.99, 1.53, 26.01 ppm; 4.24 A): 0 out of 5 assignments used, quality = 0.00: HA GLN 105 - QG ARG 108 far 0 87 0 - 5.9-8.4 HB3 SER 111 - QG ARG 108 far 0 100 0 - 7.4-10.7 HA PRO 112 - QG ARG 108 far 0 96 0 - 9.3-11.1 HA GLN 91 - QG ARG 108 far 0 78 0 - 9.7-12.1 QA GLY 127 - QG ARG 108 far 0 73 0 - 9.8-23.7 Violated in 20 structures by 2.25 A. Peak 3633 from c13no.peaks (4.32, 1.53, 26.01 ppm; 3.89 A): 1 out of 3 assignments used, quality = 1.00: HA ARG 108 + QG ARG 108 OK 100 100 100 100 2.1-2.9 3.3=100 HA GLN 107 - QG ARG 108 far 10 97 10 - 3.3-5.9 HB2 SER 111 - QG ARG 108 far 0 99 0 - 8.2-11.1 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 10 assignments used, quality = 0.00: QQG VAL 104 - HA ARG 108 far 0 96 0 - 4.4-5.5 QQG VAL 104 - HA GLN 107 far 0 54 0 - 4.9-5.3 QD1 LEU 122 - HA GLN 107 far 0 51 0 - 5.6-7.1 QG1 VAL 88 - HA ALA 61 far 0 49 0 - 6.0-6.5 QD2 LEU 122 - HA GLN 107 far 0 49 0 - 6.3-9.4 QD1 LEU 122 - HA ARG 108 far 0 92 0 - 7.5-9.0 QD2 LEU 86 - HA ARG 108 far 0 99 0 - 8.0-10.6 QG1 VAL 88 - HA ALA 361 far 0 49 0 - 8.9-10.1 QD2 LEU 122 - HA ARG 108 far 0 90 0 - 9.0-11.4 QQG VAL 104 - HA ALA 361 far 0 67 0 - 9.3-10.5 Violated in 20 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 = 0.98: HA ARG 108 + HD2 ARG 108 OK 98 100 100 98 2.0-3.7 1273/1.8=66, 3.0/3644=61...(6) HA GLN 107 - HD2 ARG 108 far 7 97 8 - 3.6-7.2 HB2 SER 111 - HD2 ARG 108 far 0 99 0 - 8.4-12.5 Violated in 0 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 2.0-4.1 1273=100, 3635/1.8=87...(6) HA GLN 107 - HD3 ARG 108 far 2 97 3 - 4.2-7.4 HB2 SER 111 - HD3 ARG 108 far 0 99 0 - 8.3-13.6 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 - 6.0-8.9 HB3 SER 111 - HD3 ARG 108 far 0 100 0 - 7.0-12.4 HA PRO 112 - HD3 ARG 108 far 0 87 0 - 9.3-13.6 HA GLN 91 - HD3 ARG 108 far 0 63 0 - 9.5-14.2 Violated in 20 structures by 3.59 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 - 5.2-9.8 HB3 SER 111 - HD2 ARG 108 far 0 100 0 - 7.0-11.9 HA PRO 112 - HD2 ARG 108 far 0 87 0 - 9.4-12.5 Violated in 20 structures by 3.70 A. Peak 3639 from c13no.peaks (0.88, 3.27, 43.48 ppm; 3.21 A): 0 out of 4 assignments used, quality = 0.00: QQG VAL 104 - HD2 ARG 108 far 0 96 0 - 5.7-7.8 QD2 LEU 86 - HD2 ARG 108 far 0 99 0 - 6.9-11.0 QD1 LEU 122 - HD2 ARG 108 far 0 92 0 - 8.2-11.3 QD2 LEU 122 - HD2 ARG 108 far 0 90 0 - 9.6-13.9 Violated in 20 structures by 3.29 A. Peak 3640 from c13no.peaks (0.88, 3.15, 43.48 ppm; 3.70 A): 0 out of 3 assignments used, quality = 0.00: QQG VAL 104 - HD3 ARG 108 far 0 96 0 - 5.9-7.9 QD2 LEU 86 - HD3 ARG 108 far 0 99 0 - 6.7-11.2 QD1 LEU 122 - HD3 ARG 108 far 0 92 0 - 8.9-11.9 Violated in 20 structures by 3.19 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 2.9-3.7 3.9=90, 1.8/3642=74...(6) Violated in 0 structures by 0.00 A. Peak 3642 from c13no.peaks (3.27, 1.71, 28.93 ppm; 3.76 A): 1 out of 1 assignment used, quality = 0.99: HD2 ARG 108 + HB3 ARG 108 OK 99 100 100 100 2.0-3.8 3.9=90, 1.8/3641=74...(6) 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 = 0.78: HD3 ARG 70 + HG2 ARG 70 OK 64 64 100 100 2.2-2.3 3.0=100 HD3 ARG 108 + HB2 ARG 108 OK 39 100 40 98 2.2-4.2 3.9=71, 1.8/3644=67...(6) Violated in 0 structures by 0.00 A. Peak 3644 from c13no.peaks (3.27, 1.76, 28.93 ppm; 3.63 A): 1 out of 3 assignments used, quality = 0.98: HD2 ARG 108 + HB2 ARG 108 OK 98 100 100 98 2.2-3.6 3.9=81, 3635/3.0=53...(6) HB2 PHE 47 - HG2 ARG 70 far 0 79 0 - 9.6-12.0 QD ARG 46 - HG2 ARG 70 far 0 61 0 - 10.0-14.7 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 - 6.2-7.3 QD2 LEU 86 - HB3 ARG 108 far 0 99 0 - 8.2-11.2 QD1 LEU 122 - HB3 ARG 108 far 0 92 0 - 8.7-10.5 Violated in 20 structures by 2.85 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: QQG VAL 104 - HB2 ARG 108 far 0 85 0 - 6.2-7.4 QD2 LEU 118 - HB2 ARG 108 far 0 73 0 - 6.5-8.1 QG2 VAL 77 - HG2 ARG 70 far 0 78 0 - 7.2-7.7 QG1 VAL 77 - HG2 ARG 70 far 0 72 0 - 8.2-10.1 QD2 LEU 86 - HB2 ARG 108 far 0 100 0 - 8.4-11.6 QD1 LEU 122 - HB2 ARG 108 far 0 78 0 - 8.5-10.6 QD2 LEU 86 - HG2 ARG 70 far 0 79 0 - 9.0-12.0 QG1 VAL 88 - HG2 ARG 70 far 0 66 0 - 9.6-11.5 QD2 LEU 122 - HB2 ARG 108 far 0 76 0 - 9.6-13.1 Violated in 20 structures by 1.83 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 2.5-3.0 3.0=100 HA GLN 107 - HB3 ARG 108 lone 0 97 30 1 4.0-5.6 HB2 SER 111 - HB3 ARG 108 far 0 99 0 - 9.7-12.1 Violated in 0 structures by 0.00 A. Peak 3648 from c13no.peaks (4.32, 1.76, 28.93 ppm; 4.26 A): 1 out of 2 assignments used, quality = 1.00: HA ARG 108 + HB2 ARG 108 OK 100 100 100 100 2.4-3.0 3.0=100 HA GLN 107 - HB2 ARG 108 lone 0 97 55 1 4.0-5.4 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 2.8-4.2 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 0 assignments used, quality = 0.00: Peak 3654 from c13no.peaks (7.38, 3.15, 43.48 ppm; 5.17 A): 0 out of 0 assignments used, quality = 0.00: Peak 3655 from c13no.peaks (8.35, 3.27, 43.48 ppm; 4.22 A): 0 out of 0 assignments used, quality = 0.00: Peak 3656 from c13no.peaks (7.99, 3.27, 43.48 ppm; 4.65 A): 0 out of 1 assignment used, quality = 0.00: H VAL 104 - HD2 ARG 108 far 0 85 0 - 9.6-13.1 Violated in 20 structures by 7.25 A. Peak 3657 from c13no.peaks (7.37, 3.27, 43.48 ppm; 4.34 A): 0 out of 0 assignments used, quality = 0.00: Peak 3658 from c13no.peaks (8.35, 1.71, 28.93 ppm; 4.68 A): 0 out of 0 assignments used, quality = 0.00: Peak 3659 from c13no.peaks (8.35, 1.76, 28.93 ppm; 4.60 A): 1 out of 1 assignment used, quality = 0.75: H ARG 74 + HG2 ARG 70 OK 75 79 98 96 3.8-4.4 314/3.8=65, 2606/3.0=49...(6) 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 1 assignment used, quality = 0.00: H ARG 48 - HA ALA 61 far 0 70 0 - 8.2-9.8 Violated in 20 structures by 5.52 A. Peak 3661 from c13no.peaks (8.02, 4.32, 55.46 ppm; 4.10 A): 2 out of 3 assignments used, quality = 1.00: H ARG 108 + HA ARG 108 OK 100 100 100 100 2.9-2.9 2.9=100 H ARG 108 + HA GLN 107 OK 61 61 100 100 2.2-2.5 3.6=100 H CYS 49 - HA ALA 61 far 0 71 0 - 6.7-8.8 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 2 assignments used, quality = 0.74: H ALA 61 + HA ALA 61 OK 74 74 100 100 2.8-2.9 3.0=100 H GLY 94 - HA ALA 61 far 0 59 0 - 7.9-10.3 Violated in 0 structures by 0.00 A. Peak 3663 from c13no.peaks (7.29, 4.32, 55.46 ppm; 4.44 A increased from 4.18 A): 1 out of 1 assignment used, quality = 0.74: QE PHE 50 + HA ALA 61 OK 74 74 100 100 3.1-4.3 71=100, 266/2.1=94...(8) Violated in 0 structures by 0.00 A. Peak 3664 from c13no.peaks (8.12, 4.32, 55.46 ppm; 3.99 A): 2 out of 4 assignments used, quality = 0.92: H LEU 62 + HA ALA 61 OK 74 74 100 100 3.5-3.6 3.6=100 H GLN 64 + HA ALA 61 OK 69 74 100 94 3.0-3.3 2351/2349=51...(6) H LEU 93 - HA ARG 108 far 0 97 0 - 8.5-9.6 H LEU 93 - HA ALA 61 far 0 70 0 - 8.9-10.4 Violated in 0 structures by 0.00 A. Peak 3665 from c13no.peaks (8.61, 4.32, 55.46 ppm; 4.72 A): 1 out of 2 assignments used, quality = 0.62: H LEU 65 + HA ALA 61 OK 62 63 100 99 3.4-4.0 207=84, 931/2330=57...(6) H CYS 69 - HA ALA 61 far 0 46 0 - 8.2-9.1 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 4.1-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 3667 from c13no.peaks (4.47, 3.66, 50.60 ppm; 4.90 A): 1 out of 1 assignment used, quality = 0.99: HA PRO 109 + HD2 PRO 109 OK 99 99 100 100 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 3668 from c13no.peaks (1.76, 3.60, 50.60 ppm; 3.79 A): 1 out of 3 assignments used, quality = 0.93: HG3 PRO 109 + HD3 PRO 109 OK 93 93 100 100 2.7-2.7 2.3=100 HB2 ARG 108 - HD3 PRO 109 far 0 100 0 - 4.0-4.8 HB2 LEU 86 - HD3 PRO 109 far 0 100 0 - 8.9-11.2 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 3 assignments used, quality = 0.81: HG3 PRO 109 + HD2 PRO 109 OK 81 81 100 100 2.3-2.3 2.3=100 HB2 ARG 108 - HD2 PRO 109 far 0 99 0 - 4.9-5.1 HG3 ARG 103 - HD2 PRO 109 far 0 68 0 - 9.2-12.2 Violated in 0 structures by 0.00 A. Peak 3670 from c13no.peaks (0.91, 3.60, 50.60 ppm; 3.74 A): 2 out of 5 assignments used, quality = 0.93: QD1 LEU 118 + HD3 PRO 109 OK 82 83 100 99 3.3-3.7 3689/3.0=70, 3940/1.8=62...(10) QD1 LEU 93 + HD3 PRO 109 OK 59 76 85 92 2.7-4.0 3275=51, 3270/2.3=44...(5) QD2 LEU 118 - HD3 PRO 109 far 0 100 0 - 5.5-5.8 QD2 LEU 86 - HD3 PRO 109 far 0 78 0 - 7.5-9.6 QG1 VAL 88 - HD3 PRO 109 far 0 100 0 - 9.2-10.2 Violated in 0 structures by 0.00 A. Peak 3671 from c13no.peaks (1.41, 3.60, 50.60 ppm; 4.97 A): 1 out of 1 assignment used, quality = 0.99: QB ALA 115 + HD3 PRO 109 OK 99 99 100 100 4.0-4.6 1685/2.3=97, 1683/3.0=90...(15) Violated in 0 structures by 0.00 A. Peak 3672 from c13no.peaks (2.11, 3.60, 50.60 ppm; 3.88 A): 1 out of 4 assignments used, quality = 1.00: HG2 PRO 109 + HD3 PRO 109 OK 100 100 100 100 2.3-2.3 2.3=100 QB GLU 114 - HD3 PRO 109 far 0 100 0 - 5.2-5.5 HB2 LEU 118 - HD3 PRO 109 far 0 96 0 - 6.4-7.0 QB GLN 105 - HD3 PRO 109 far 0 93 0 - 6.7-7.7 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 1 assignment used, quality = 0.00: HD2 PRO 112 - HD3 PRO 109 far 0 99 0 - 9.2-9.6 Violated in 20 structures by 5.65 A. Peak 3674 from c13no.peaks (1.41, 3.66, 50.60 ppm; 5.02 A): 1 out of 1 assignment used, quality = 0.99: QB ALA 115 + HD2 PRO 109 OK 99 99 100 100 3.9-4.5 1685/2.3=97, 1686=93...(14) Violated in 0 structures by 0.00 A. Peak 3675 from c13no.peaks (0.91, 3.66, 50.60 ppm; 3.70 A): 2 out of 6 assignments used, quality = 0.89: QD1 LEU 118 + HD2 PRO 109 OK 82 83 100 100 1.9-2.4 3689/3.0=69, 3940=63...(10) QD1 LEU 93 + HD2 PRO 109 OK 39 76 58 89 2.7-4.1 3275/1.8=48, 3270/2.3=43...(5) QD2 LEU 118 - HD2 PRO 109 far 0 100 0 - 4.2-4.4 QD2 LEU 86 - HD2 PRO 109 far 0 78 0 - 9.0-10.8 QG2 ILE 100 - HD2 PRO 109 far 0 96 0 - 9.6-12.0 QG1 VAL 88 - HD2 PRO 109 far 0 100 0 - 9.9-10.6 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 4 assignments used, quality = 1.00: HG2 PRO 109 + HD2 PRO 109 OK 100 100 100 100 3.0-3.0 2.3=100 QB GLU 114 - HD2 PRO 109 far 0 100 0 - 4.5-5.0 HB2 LEU 118 - HD2 PRO 109 far 0 96 0 - 4.8-5.4 QB GLN 105 - HD2 PRO 109 far 0 93 0 - 6.9-7.7 Violated in 0 structures by 0.00 A. Peak 3677 from c13no.peaks (3.60, 3.66, 50.60 ppm; 2.93 A): 1 out of 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 1 assignment used, quality = 0.00: HD2 PRO 112 - HD2 PRO 109 far 0 99 0 - 9.8-10.1 Violated in 20 structures by 6.32 A. Peak 3680 from c13no.peaks (2.11, 1.75, 28.28 ppm; 3.26 A): 1 out of 8 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 0 100 0 - 3.6-4.4 HB2 LEU 118 - HG3 PRO 109 far 0 96 0 - 4.4-5.1 QB GLN 105 - HG3 PRO 109 far 0 93 0 - 7.6-8.4 HB2 PRO 112 - HG3 PRO 109 far 0 97 0 - 8.2-8.7 QB GLN 59 - HG3 PRO 109 far 0 100 0 - 9.6-10.6 QB GLU 85 - HG3 PRO 109 far 0 93 0 - 9.7-11.6 QB GLU 67 - HG3 PRO 409 far 0 95 0 - 9.8-14.3 Violated in 0 structures by 0.00 A. Peak 3681 from c13no.peaks (0.91, 1.75, 28.28 ppm; 3.51 A): 2 out of 6 assignments used, quality = 0.91: QD1 LEU 118 + HG3 PRO 109 OK 82 83 100 99 1.9-2.7 3689/2.3=75, 3685/2.3=55...(10) QD1 LEU 93 + HG3 PRO 109 OK 48 76 68 94 2.4-4.2 2.1/3266=62, 3270=47...(7) QD2 LEU 118 - HG3 PRO 109 far 0 100 0 - 4.2-4.7 QG1 VAL 88 - HG3 PRO 109 far 0 100 0 - 8.1-8.8 QD2 LEU 86 - HG3 PRO 109 far 0 78 0 - 8.5-9.9 QG2 ILE 100 - HG3 PRO 109 far 0 96 0 - 9.3-11.7 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 1 assignment used, quality = 0.99: HA PRO 109 + HG3 PRO 109 OK 99 99 100 100 4.0-4.0 3.8=100 Violated in 0 structures by 0.00 A. Peak 3683 from c13no.peaks (3.67, 1.75, 28.28 ppm; 3.85 A): 1 out of 1 assignment used, quality = 1.00: HD2 PRO 109 + HG3 PRO 109 OK 100 100 100 100 2.3-2.3 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 2.7-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 3685 from c13no.peaks (0.90, 1.89, 32.18 ppm; 3.86 A increased from 3.64 A): 1 out of 4 assignments used, quality = 0.65: QD1 LEU 118 + HB3 PRO 109 OK 65 65 100 100 3.3-3.9 3689/1.8=95, 3681/2.3=46...(9) QD2 LEU 118 - HB3 PRO 109 far 0 97 0 - 4.3-4.9 QD2 LEU 86 - HB3 PRO 109 far 0 92 0 - 7.4-8.9 QG1 VAL 88 - HB3 PRO 109 far 0 100 0 - 7.7-8.7 Violated in 4 structures by 0.01 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 2.9-3.5 1685/2.3=79, 1683=73...(15) HG LEU 62 - HB3 PRO 109 far 0 87 0 - 9.3-12.3 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): 1 out of 9 assignments used, quality = 0.58: QD1 LEU 118 + HB2 PRO 109 OK 58 65 100 89 2.0-2.5 3685/1.8=41, 3681/2.3=27...(10) QD2 LEU 118 - HB2 PRO 109 poor 19 97 20 - 3.0-3.5 QG2 ILE 100 - HB3 PRO 126 far 0 97 0 - 5.4-11.8 QD2 LEU 118 - HB3 PRO 126 far 0 94 0 - 8.2-15.9 QD1 ILE 100 - HB3 PRO 126 far 0 66 0 - 8.3-14.7 QD2 LEU 86 - HB2 PRO 109 far 0 92 0 - 8.8-10.4 QG1 VAL 88 - HB2 PRO 109 far 0 100 0 - 8.9-9.8 QD1 LEU 118 - HB3 PRO 126 far 0 61 0 - 9.1-16.8 QG2 ILE 100 - HB2 PRO 109 far 0 100 0 - 9.6-12.4 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 4 assignments used, quality = 0.00: HB3 ARG 124 - HB3 PRO 126 far 0 95 0 - 4.3-10.3 HB2 ARG 108 - HB2 PRO 109 far 0 68 0 - 6.5-7.3 HB ILE 100 - HB3 PRO 126 far 0 66 0 - 7.7-15.8 HB3 GLU 53 - HB3 PRO 426 far 0 98 0 - 8.8-21.4 Violated in 20 structures by 3.37 A. Peak 3691 from c13no.peaks (4.17, 1.89, 32.18 ppm; 4.99 A): 0 out of 2 assignments used, quality = 0.00: HA LEU 118 - HB3 PRO 109 far 0 68 0 - 7.4-8.3 HA LEU 86 - HB3 PRO 109 far 0 73 0 - 7.7-9.3 Violated in 20 structures by 2.36 A. Peak 3692 from c13no.peaks (4.17, 1.99, 32.18 ppm; 3.77 A): 0 out of 5 assignments used, quality = 0.00: HA LEU 118 - HB2 PRO 109 far 0 83 0 - 5.8-6.9 HA ARG 103 - HB3 PRO 126 far 0 94 0 - 6.0-16.7 HA GLU 99 - HB3 PRO 126 far 0 76 0 - 7.3-16.7 HA LEU 118 - HB3 PRO 126 far 0 78 0 - 9.2-16.6 HA LEU 86 - HB2 PRO 109 far 0 87 0 - 9.4-10.9 Violated in 20 structures by 2.31 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 3.6-3.6 3.6=100 H GLU 113 - HA PRO 109 far 0 100 0 - 7.3-8.3 Violated in 0 structures by 0.00 A. Peak 3694 from c13no.peaks (8.94, 1.89, 32.18 ppm; 4.99 A): 1 out of 2 assignments used, quality = 0.85: H GLY 110 + HB3 PRO 109 OK 85 85 100 100 2.5-2.9 4.1=100 H GLU 113 - HB3 PRO 109 far 12 98 13 - 5.0-5.9 Violated in 0 structures by 0.00 A. Peak 3695 from c13no.peaks (8.93, 1.99, 32.18 ppm; 5.09 A): 1 out of 2 assignments used, quality = 0.97: H GLY 110 + HB2 PRO 109 OK 97 97 100 100 3.7-3.9 4.1=100 H GLU 113 - HB2 PRO 109 far 0 100 0 - 6.3-7.1 Violated in 0 structures by 0.00 A. Peak 3698 from c13no.peaks (7.97, 1.75, 28.28 ppm; 4.92 A): 1 out of 3 assignments used, quality = 0.78: H ALA 115 + HG3 PRO 109 OK 78 78 100 100 3.2-4.0 3704/2.3=91, 3.0/3887=81...(18) H VAL 104 - HG3 PRO 109 far 0 100 0 - 7.6-8.6 H GLY 121 - HG3 PRO 109 far 0 100 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 3699 from c13no.peaks (7.98, 2.10, 28.28 ppm; 4.42 A): 0 out of 3 assignments used, quality = 0.00: H ARG 124 - HG3 PRO 97 far 0 69 0 - 7.3-13.1 H VAL 104 - HG3 PRO 97 far 0 95 0 - 8.6-10.4 H VAL 104 - HG2 PRO 109 far 0 97 0 - 9.2-10.0 Violated in 20 structures by 3.61 A. Peak 3700 from c13no.peaks (7.46, 1.89, 32.18 ppm; 4.95 A): 1 out of 3 assignments used, quality = 1.00: H SER 111 + HB3 PRO 109 OK 100 100 100 100 2.2-2.5 1261=100, 1262/2.3=82...(15) H GLN 107 - HB3 PRO 109 far 0 100 0 - 8.1-8.6 HE21 GLN 107 - HB3 PRO 109 far 0 65 0 - 8.3-9.7 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 2.2-2.8 3704/1.8=93, 1283=89...(17) H VAL 104 - HB3 PRO 109 far 0 99 0 - 9.9-11.0 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, 3857/477=90...(11) HE21 GLN 107 - HB2 PRO 109 far 0 65 0 - 6.6-8.0 H GLN 107 - HB2 PRO 109 far 0 100 0 - 6.9-7.3 HE21 GLN 107 - HB3 PRO 126 far 0 61 0 - 7.0-17.7 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 2.2-2.8 3704/1.8=93, 1283=89...(17) H VAL 104 - HB3 PRO 109 far 0 99 0 - 9.9-11.0 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 7 assignments used, quality = 0.94: H ALA 115 + HB2 PRO 109 OK 94 95 100 100 2.9-3.4 1283/1.8=74, 1282/477=66...(17) H GLY 128 - HB3 PRO 126 far 0 78 0 - 4.7-7.8 H GLY 121 - HB3 PRO 126 far 0 97 0 - 7.6-15.5 H VAL 104 - HB3 PRO 126 far 0 97 0 - 7.8-16.7 H VAL 104 - HB2 PRO 109 far 0 99 0 - 8.5-10.0 H GLY 121 - HB2 PRO 109 far 0 99 0 - 8.8-9.9 H GLY 128 - HB2 PRO 109 far 0 83 0 - 9.1-23.3 Violated in 0 structures by 0.00 A. Peak 3706 from c13no.peaks (8.02, 3.66, 50.60 ppm; 4.56 A): 1 out of 1 assignment used, quality = 0.93: H ARG 108 + HD2 PRO 109 OK 93 100 100 93 2.9-3.9 4.8=86, 1251/3675=36 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 SER 111 + HD2 PRO 109 OK 95 95 100 100 5.3-5.6 1261/3.0=88, 1262/2.3=88...(8) H GLN 107 + HD2 PRO 109 OK 92 100 100 93 4.3-4.7 4.6/3706=65, ~3616=58...(4) HE21 GLN 107 - HD2 PRO 109 far 15 85 18 - 5.4-7.3 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 = 0.98: H SER 111 + HD3 PRO 109 OK 95 95 100 100 4.6-5.0 1261/3.0=88, 1262/2.3=88...(8) H GLN 107 + HD3 PRO 109 OK 66 100 85 78 5.0-5.7 3.3/3616=57, 3707/1.8=40 HE21 GLN 107 - HD3 PRO 109 far 0 85 0 - 7.0-9.0 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 3.8-4.4 4.8=100 Violated in 0 structures by 0.00 A. Peak 3711 from c13no.peaks (4.46, 3.82, 45.43 ppm; 4.70 A increased from 4.17 A): 1 out of 1 assignment used, quality = 0.94: HA PRO 109 + HA2 GLY 110 OK 94 100 100 94 4.6-4.6 2.3/3714=56, 553/3.6=55...(5) Violated in 0 structures by 0.00 A. Peak 3712 from c13no.peaks (2.10, 3.82, 45.43 ppm; 5.31 A): 2 out of 5 assignments used, quality = 1.00: HG2 PRO 109 + HA2 GLY 110 OK 98 98 100 100 4.6-4.7 1254/3.0=85, 2.3/3714=72...(6) QB GLU 114 + HA2 GLY 110 OK 84 89 95 99 4.5-5.5 3857/3.6=78, 3861/3.0=75...(5) QB GLU 85 - HA2 GLY 110 far 0 68 0 - 6.2-9.2 QB GLU 67 - HA2 GLY 410 far 0 71 0 - 9.0-12.5 HB2 PRO 112 - HA2 GLY 110 far 0 100 0 - 9.9-10.1 Violated in 0 structures by 0.00 A. Peak 3713 from c13no.peaks (0.80, 3.82, 45.43 ppm; 4.69 A): 1 out of 2 assignments used, quality = 0.92: QD1 LEU 89 + HA2 GLY 110 OK 92 93 100 98 3.3-4.3 3715/1.8=77, 1264/3.6=72...(4) QD2 LEU 93 - HA2 GLY 110 far 0 100 0 - 7.2-8.0 Violated in 0 structures by 0.00 A. Peak 3714 from c13no.peaks (1.89, 3.82, 45.43 ppm; 5.50 A): 1 out of 3 assignments used, quality = 1.00: HB3 PRO 109 + HA2 GLY 110 OK 100 100 100 100 4.5-4.6 2.3/3711=90, 1261/3.6=87...(6) HB3 GLU 113 - HA2 GLY 110 far 0 65 0 - 9.0-10.2 HB3 PRO 112 - HA2 GLY 110 far 0 89 0 - 9.1-9.5 Violated in 0 structures by 0.00 A. Peak 3715 from c13no.peaks (0.80, 4.28, 45.43 ppm; 4.76 A): 1 out of 2 assignments used, quality = 0.92: QD1 LEU 89 + HA3 GLY 110 OK 92 93 100 99 2.0-2.9 3713/1.8=81, 1264/3.6=74...(4) QD2 LEU 93 - HA3 GLY 110 far 0 100 0 - 6.5-7.3 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 1 assignment used, quality = 0.99: H SER 111 + HA2 GLY 110 OK 99 99 100 100 3.1-3.4 3.6=100 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 2.9-2.9 3.0=100 H GLU 113 - HA2 GLY 110 far 0 99 0 - 7.1-8.1 Violated in 0 structures by 0.00 A. Peak 3719 from c13no.peaks (7.45, 4.28, 45.43 ppm; 4.24 A): 1 out of 2 assignments used, quality = 0.99: H SER 111 + HA3 GLY 110 OK 99 99 100 100 3.0-3.4 3.6=100 H GLN 107 - HA3 GLY 110 far 0 92 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 3720 from c13no.peaks (8.93, 4.28, 45.43 ppm; 3.67 A): 1 out of 3 assignments used, quality = 0.96: H GLY 110 + HA3 GLY 110 OK 96 96 100 100 2.3-2.4 3.0=100 H GLU 113 - HA3 GLY 110 far 0 100 0 - 7.4-8.4 H VAL 88 - HA3 GLY 110 far 0 60 0 - 7.9-10.2 Violated in 0 structures by 0.00 A. Peak 3721 from c13no.peaks (4.31, 3.99, 64.83 ppm; 3.30 A): 1 out of 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 - 4.7-5.6 HA ARG 108 - HB3 SER 111 far 0 99 0 - 8.7-10.0 HA ALA 61 - HB3 SER 411 far 0 99 0 - 9.3-13.1 Violated in 0 structures by 0.00 A. Peak 3722 from c13no.peaks (3.84, 3.99, 64.83 ppm; 3.88 A): 0 out of 2 assignments used, quality = 0.00: HA2 GLY 110 - HB3 SER 111 far 2 76 3 - 4.0-5.0 HA GLU 81 - HB3 SER 111 far 0 98 0 - 8.2-12.7 Violated in 20 structures by 0.60 A. Peak 3723 from c13no.peaks (5.02, 3.99, 64.83 ppm; 3.77 A): 1 out of 1 assignment used, quality = 1.00: HA SER 111 + HB3 SER 111 OK 100 100 100 100 2.2-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 3724 from c13no.peaks (7.46, 3.99, 64.83 ppm; 5.04 A): 1 out of 1 assignment used, quality = 1.00: H SER 111 + HB3 SER 111 OK 100 100 100 100 2.7-3.9 3.8=100 Violated in 0 structures by 0.00 A. Peak 3725 from c13no.peaks (8.93, 3.99, 64.83 ppm; 4.66 A): 1 out of 3 assignments used, quality = 1.00: H GLU 113 + HB3 SER 111 OK 100 100 100 100 2.2-4.3 550/1.8=93, 545/3.0=66...(5) H GLY 110 - HB3 SER 111 far 0 96 0 - 4.9-6.1 H VAL 88 - HB3 SER 111 far 0 60 0 - 7.4-10.4 Violated in 0 structures by 0.00 A. Peak 3726 from c13no.peaks (5.02, 4.31, 64.83 ppm; 3.90 A): 1 out of 1 assignment used, quality = 1.00: HA SER 111 + HB2 SER 111 OK 100 100 100 100 2.3-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 3727 from c13no.peaks (4.00, 4.31, 64.83 ppm; 3.34 A): 1 out of 3 assignments used, quality = 1.00: HB3 SER 111 + HB2 SER 111 OK 100 100 100 100 1.8-1.8 1.8=100 HA PRO 112 - HB2 SER 111 far 0 90 0 - 4.6-4.7 HA PHE 92 - HB2 SER 111 far 0 100 0 - 9.5-10.5 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 3 assignments used, quality = 0.60: HD3 PRO 112 + HB2 SER 111 OK 60 60 100 100 3.4-3.7 1.8/3734=76, 4.9=57...(10) HA2 GLY 110 - HB2 SER 111 far 0 90 0 - 4.7-5.8 HA GLU 81 - HB2 SER 111 far 0 100 0 - 8.5-12.2 Violated in 0 structures by 0.00 A. Peak 3729 from c13no.peaks (4.31, 5.02, 55.78 ppm; 3.13 A): 1 out of 3 assignments used, quality = 1.00: HB2 SER 111 + HA SER 111 OK 100 100 100 100 2.3-2.8 3.0=100 HA3 GLY 110 - HA SER 111 far 0 60 0 - 4.4-4.5 HA ARG 108 - HA SER 111 far 0 99 0 - 8.5-9.0 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 5 assignments used, quality = 0.95: HD3 PRO 112 + HA SER 111 OK 95 95 100 100 2.3-2.4 3.8=98, 1.8/3732=77...(12) HA2 GLY 110 - HA SER 111 far 0 100 0 - 4.6-4.9 HA GLU 113 - HA SER 111 far 0 81 0 - 6.8-7.1 HA GLU 81 - HA SER 111 far 0 93 0 - 8.7-11.2 HA ARG 66 - HA SER 111 far 0 85 0 - 9.5-11.2 Violated in 0 structures by 0.00 A. Peak 3731 from c13no.peaks (3.99, 5.02, 55.78 ppm; 3.73 A): 1 out of 4 assignments used, quality = 1.00: HB3 SER 111 + HA SER 111 OK 100 100 100 100 2.2-2.9 3.0=100 HA PRO 112 - HA SER 111 far 0 98 0 - 4.4-4.4 HA PHE 92 - HA SER 111 far 0 100 0 - 8.5-9.0 HA GLN 91 - HA SER 111 far 0 85 0 - 9.6-10.3 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 2 assignments used, quality = 1.00: HD2 PRO 112 + HA SER 111 OK 100 100 100 100 2.5-2.6 3.8=88, 1.8/3730=69...(11) HA GLN 64 - HA SER 411 far 0 95 0 - 8.5-9.5 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 3 assignments used, quality = 0.98: HD2 PRO 112 + HB3 SER 111 OK 98 99 100 100 1.9-3.6 3763/1.8=69, 3732/3.0=63...(10) HA ALA 63 - HB3 SER 411 far 0 73 0 - 5.7-8.3 HA GLN 64 - HB3 SER 411 far 0 100 0 - 6.1-8.8 Violated in 0 structures by 0.00 A. Peak 3734 from c13no.peaks (4.14, 4.31, 64.83 ppm; 4.00 A): 1 out of 2 assignments used, quality = 0.99: HD2 PRO 112 + HB2 SER 111 OK 99 99 100 100 1.9-2.3 3763=87, 1.8/3728=75...(9) HA GLN 64 - HB2 SER 411 far 0 81 0 - 6.2-7.1 Violated in 0 structures by 0.00 A. Peak 3735 from c13no.peaks (7.46, 4.31, 64.83 ppm; 5.35 A): 1 out of 1 assignment used, quality = 1.00: H SER 111 + HB2 SER 111 OK 100 100 100 100 3.5-3.9 3.8=100 Violated in 0 structures by 0.00 A. Peak 3736 from c13no.peaks (8.93, 4.31, 64.83 ppm; 4.46 A): 1 out of 3 assignments used, quality = 1.00: H GLU 113 + HB2 SER 111 OK 100 100 100 100 2.1-2.6 550=100, 3725/1.8=73...(5) H GLY 110 - HB2 SER 111 far 0 96 0 - 5.9-6.2 H VAL 88 - HB2 SER 111 far 0 60 0 - 8.0-9.8 Violated in 0 structures by 0.00 A. Peak 3737 from c13no.peaks (0.80, 5.02, 55.78 ppm; 3.83 A): 1 out of 2 assignments used, quality = 0.87: QD1 LEU 89 + HA SER 111 OK 87 92 98 97 1.8-3.9 3193=76, 1264/3.0=59...(6) QD2 LEU 93 - HA SER 111 far 0 100 0 - 6.2-7.2 Violated in 2 structures by 0.00 A. Peak 3738 from c13no.peaks (2.10, 3.99, 64.83 ppm; 5.19 A): 1 out of 8 assignments used, quality = 0.75: QB GLU 114 + HB3 SER 111 OK 75 95 93 86 3.3-5.3 3857/3.8=78, ~572=37 HB2 PRO 112 - HB3 SER 111 far 5 100 5 - 5.2-6.9 QB GLU 85 - HB3 SER 111 lone 0 78 38 1 3.4-7.2 HG2 PRO 109 - HB3 SER 111 far 0 100 0 - 5.6-6.7 QB GLU 67 - HB3 SER 411 far 0 81 0 - 5.9-9.0 QB GLN 59 - HB3 SER 111 far 0 98 0 - 9.3-11.3 QB GLN 59 - HB3 SER 411 far 0 98 0 - 9.5-12.7 HB2 LEU 118 - HB3 SER 111 far 0 83 0 - 10.0-12.0 Violated in 3 structures by 0.01 A. Peak 3739 from c13no.peaks (1.89, 3.99, 64.83 ppm; 5.50 A increased from 4.81 A): 1 out of 4 assignments used, quality = 0.61: HB3 PRO 109 + HB3 SER 111 OK 61 99 68 91 4.2-5.7 1261/3.8=83, 3740/1.8=48 HB3 GLU 113 - HB3 SER 111 far 6 73 8 - 4.9-6.7 HB3 PRO 112 - HB3 SER 111 far 5 93 5 - 5.3-6.8 QB ALA 61 - HB3 SER 411 far 0 100 0 - 9.7-12.5 Violated in 10 structures by 0.06 A. Peak 3740 from c13no.peaks (1.87, 4.31, 64.83 ppm; 5.32 A increased from 5.00 A): 1 out of 4 assignments used, quality = 0.75: HB3 PRO 109 + HB2 SER 111 OK 75 92 95 85 4.7-5.3 1261/3.8=74, 3739/1.8=43 QB ARG 66 - HB2 SER 411 far 0 97 0 - 5.7-8.6 QB ARG 66 - HB2 SER 111 far 0 97 0 - 9.0-10.9 QB ALA 61 - HB2 SER 411 far 0 78 0 - 9.4-11.2 Violated in 0 structures by 0.00 A. Peak 3741 from c13no.peaks (2.27, 3.98, 66.42 ppm; 4.85 A): 1 out of 7 assignments used, quality = 0.82: HB2 LEU 89 + HA PRO 112 OK 82 100 88 94 2.5-5.0 3.1/3744=85, 3758/3.6=38 HG3 GLU 85 - HA PRO 112 far 0 99 0 - 6.2-10.2 HG3 GLU 114 - HA PRO 112 far 0 100 0 - 6.5-8.3 HB VAL 119 - HA PRO 112 far 0 100 0 - 7.7-10.9 HB2 GLN 64 - HA PRO 412 far 0 90 0 - 8.1-9.9 HG2 PRO 58 - HA PRO 112 far 0 99 0 - 8.5-10.1 HG2 PRO 58 - HA PRO 412 far 0 99 0 - 9.9-12.9 Violated in 1 structures by 0.01 A. Peak 3742 from c13no.peaks (1.40, 3.98, 66.42 ppm; 3.56 A): 1 out of 3 assignments used, quality = 0.94: QB ALA 115 + HA PRO 112 OK 94 100 100 94 2.1-2.7 1680/3744=51...(7) HG LEU 62 - HA PRO 112 far 0 99 0 - 3.9-6.9 HG LEU 62 - HA PRO 412 far 0 99 0 - 6.3-9.0 Violated in 0 structures by 0.00 A. Peak 3743 from c13no.peaks (0.90, 3.98, 66.42 ppm; 4.64 A increased from 4.37 A): 1 out of 6 assignments used, quality = 1.00: QG1 VAL 88 + HA PRO 112 OK 100 100 100 100 3.8-4.5 3796/2.3=86, 3794/2.3=81...(10) QD1 LEU 93 - HA PRO 112 far 0 60 0 - 6.1-6.9 QD1 LEU 118 - HA PRO 112 far 0 68 0 - 6.3-7.3 QD2 LEU 118 - HA PRO 112 far 0 98 0 - 7.4-7.8 QD2 LEU 86 - HA PRO 112 far 0 90 0 - 7.6-8.6 QG1 VAL 88 - HA PRO 412 far 0 100 0 - 7.9-8.8 Violated in 0 structures by 0.00 A. Peak 3744 from c13no.peaks (0.75, 3.98, 66.42 ppm; 3.59 A increased from 3.38 A): 1 out of 4 assignments used, quality = 0.84: QD2 LEU 89 + HA PRO 112 OK 84 90 100 93 2.3-3.5 1680/3742=52...(9) QD1 LEU 65 - HA PRO 112 far 0 100 0 - 5.4-6.4 QD1 LEU 65 - HA PRO 412 far 0 100 0 - 9.2-10.1 QD1 LEU 87 - HA PRO 112 far 0 93 0 - 9.2-10.1 Violated in 0 structures by 0.00 A. Peak 3745 from c13no.peaks (0.50, 3.98, 66.42 ppm; 4.48 A): 1 out of 2 assignments used, quality = 0.85: QD1 LEU 62 + HA PRO 112 OK 85 85 100 100 3.4-4.3 3792/2.3=81, 3791/2.3=76...(19) QD1 LEU 62 - HA PRO 412 far 0 85 0 - 6.3-6.9 Violated in 0 structures by 0.00 A. Peak 3746 from c13no.peaks (0.28, 3.98, 66.42 ppm; 4.33 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 62 - HA PRO 112 far 0 100 0 - 4.5-6.2 QD2 LEU 62 - HA PRO 412 far 0 100 0 - 5.2-6.2 Violated in 20 structures by 0.58 A. Peak 3747 from c13no.peaks (0.28, 1.82, 28.60 ppm; 4.70 A increased from 4.18 A): 2 out of 3 assignments used, quality = 0.98: QD2 LEU 62 + HG3 PRO 412 OK 96 100 100 96 3.6-4.7 ~8265=56, ~8267=54...(5) QD2 LEU 62 + HG3 PRO 112 OK 42 100 43 100 2.5-5.3 2265/2.3=94, 2.1/3748=78...(14) QD1 LEU 73 - HG3 PRO 112 far 0 100 0 - 9.4-13.2 Violated in 0 structures by 0.00 A. Peak 3748 from c13no.peaks (0.50, 1.82, 28.60 ppm; 4.57 A): 1 out of 2 assignments used, quality = 0.85: QD1 LEU 62 + HG3 PRO 112 OK 85 85 100 100 3.2-4.3 3792/2.3=83, 3791/2.3=78...(15) QD1 LEU 62 - HG3 PRO 412 far 0 85 0 - 5.1-6.4 Violated in 0 structures by 0.00 A. Peak 3749 from c13no.peaks (0.28, 2.54, 28.60 ppm; 4.88 A): 2 out of 3 assignments used, quality = 1.00: QD2 LEU 62 + HG2 PRO 112 OK 100 100 100 100 3.1-4.6 2265/2.3=96...(14) QD2 LEU 62 + HG2 PRO 412 OK 98 100 100 98 3.3-4.6 ~8265=60, ~8267=58...(5) QD1 LEU 73 - HG2 PRO 112 far 0 100 0 - 9.7-12.6 Violated in 0 structures by 0.00 A. Peak 3750 from c13no.peaks (0.49, 2.54, 28.60 ppm; 5.09 A): 1 out of 2 assignments used, quality = 0.96: QD1 LEU 62 + HG2 PRO 112 OK 96 96 100 100 3.1-4.5 2274/2.3=93, 3792/2.3=91...(14) QD1 LEU 62 - HG2 PRO 412 far 0 96 0 - 5.4-6.1 Violated in 0 structures by 0.00 A. Peak 3751 from c13no.peaks (0.28, 1.91, 32.80 ppm; 4.59 A increased from 4.32 A): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 62 + HB3 PRO 112 OK 100 100 100 100 2.7-4.4 2265=94, 2.1/2274=87...(20) QD2 LEU 62 + HB3 PRO 412 OK 94 100 95 99 3.9-4.8 8215/144=75, ~8265=60...(8) Violated in 0 structures by 0.00 A. Peak 3752 from c13no.peaks (0.28, 2.10, 32.80 ppm; 3.96 A): 2 out of 3 assignments used, quality = 0.98: QD2 LEU 62 + HB2 PRO 412 OK 96 100 100 96 2.9-3.9 ~8267=44, 2266=40...(10) QD2 LEU 62 + HB2 PRO 112 OK 60 100 60 100 2.4-4.4 2265/1.8=87, 2.1/3792=70...(20) HB3 ARG 44 - HB3 PRO 38 far 0 79 0 - 8.9-10.5 Violated in 0 structures by 0.00 A. Peak 3753 from c13no.peaks (0.79, 3.81, 51.57 ppm; 4.83 A increased from 4.54 A): 1 out of 2 assignments used, quality = 0.66: QD1 LEU 89 + HD3 PRO 112 OK 66 68 98 100 3.1-4.8 3737/3.8=66, 3.1/3758=65...(9) QD2 LEU 93 - HD3 PRO 112 far 0 99 0 - 6.5-7.7 Violated in 1 structures by 0.00 A. Peak 3754 from c13no.peaks (1.34, 3.81, 51.57 ppm; 5.16 A): 1 out of 5 assignments used, quality = 1.00: HB3 LEU 89 + HD3 PRO 112 OK 100 100 100 100 1.9-3.6 1.8/3758=89, 3774/1.8=76...(8) HB3 LEU 62 - HD3 PRO 112 far 14 78 18 - 4.7-6.6 HB3 LEU 65 - HD3 PRO 112 far 0 95 0 - 6.8-8.4 HB3 LEU 86 - HD3 PRO 112 far 0 100 0 - 7.4-8.2 HB3 LEU 62 - HD3 PRO 412 far 0 78 0 - 9.9-11.2 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 5 assignments used, quality = 1.00: HG3 PRO 112 + HD3 PRO 112 OK 100 100 100 100 2.3-3.0 2.3=100 HG LEU 86 - HD3 PRO 112 far 0 81 0 - 7.4-8.5 HG2 GLN 91 - HD3 PRO 112 far 0 97 0 - 7.9-10.9 HG LEU 87 - HD3 PRO 112 far 0 87 0 - 8.7-10.8 HG LEU 84 - HD3 PRO 112 far 0 99 0 - 8.8-11.4 Violated in 0 structures by 0.00 A. Peak 3756 from c13no.peaks (1.90, 3.81, 51.57 ppm; 4.52 A): 1 out of 4 assignments used, quality = 0.98: HB3 PRO 112 + HD3 PRO 112 OK 98 98 100 100 3.0-3.0 3.0=100 HB3 PRO 109 - HD3 PRO 112 far 0 95 0 - 6.5-6.7 HB3 GLU 113 - HD3 PRO 112 far 0 85 0 - 6.7-7.3 QB ALA 61 - HD3 PRO 112 far 0 99 0 - 8.7-9.7 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 3 assignments used, quality = 0.97: HG2 PRO 112 + HD3 PRO 112 OK 97 97 100 100 2.3-3.0 2.3=100 HG2 GLN 59 - HD3 PRO 112 far 0 73 0 - 7.1-11.7 HB3 CYS 69 - HD3 PRO 112 far 0 87 0 - 9.3-10.9 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 4 assignments used, quality = 0.78: HB2 LEU 89 + HD3 PRO 112 OK 78 78 100 99 1.7-3.4 1.8/3754=70, 3.1/3753=63...(8) HG3 GLU 85 - HD3 PRO 112 lone 0 60 48 1 2.6-6.7 HG3 GLU 114 - HD3 PRO 112 far 0 87 0 - 6.7-9.0 HB2 GLN 64 - HD3 PRO 412 far 0 100 0 - 9.0-11.5 Violated in 0 structures by 0.00 A. Peak 3759 from c13no.peaks (2.05, 3.81, 51.57 ppm; 4.32 A): 0 out of 0 assignments used, quality = 0.00: Peak 3760 from c13no.peaks (3.81, 4.13, 51.57 ppm; 3.62 A): 1 out of 9 assignments used, quality = 1.00: HD3 PRO 112 + HD2 PRO 112 OK 100 100 100 100 1.8-1.8 1.8=100 HA GLU 113 - HD2 PRO 112 far 0 96 0 - 5.3-5.5 HA2 GLY 110 - HD2 PRO 112 far 0 98 0 - 6.9-6.9 HA LEU 62 - HD2 PRO 112 far 0 60 0 - 7.5-8.5 HA GLU 81 - HD2 PRO 112 far 0 76 0 - 7.8-10.3 HA ARG 66 - HD2 PRO 412 far 0 97 0 - 7.9-10.7 HA ARG 66 - HD2 PRO 112 far 0 97 0 - 8.6-10.8 HA LEU 62 - HD2 PRO 412 far 0 60 0 - 9.4-10.5 HA GLU 81 - HD2 PRO 412 far 0 76 0 - 9.5-12.6 Violated in 0 structures by 0.00 A. Peak 3761 from c13no.peaks (4.13, 3.81, 51.57 ppm; 3.65 A): 1 out of 2 assignments used, quality = 1.00: HD2 PRO 112 + HD3 PRO 112 OK 100 100 100 100 1.8-1.8 1.8=100 HA GLN 64 - HD3 PRO 412 far 0 93 0 - 7.8-9.0 Violated in 0 structures by 0.00 A. Peak 3762 from c13no.peaks (4.30, 3.81, 51.57 ppm; 4.45 A): 1 out of 2 assignments used, quality = 0.98: HB2 SER 111 + HD3 PRO 112 OK 98 98 100 100 3.4-3.7 3734/1.8=86, 4.9=77...(10) HA3 GLY 110 - HD3 PRO 112 far 0 83 0 - 6.6-6.8 Violated in 0 structures by 0.00 A. Peak 3763 from c13no.peaks (4.31, 4.13, 51.57 ppm; 4.18 A): 1 out of 3 assignments used, quality = 1.00: HB2 SER 111 + HD2 PRO 112 OK 100 100 100 100 1.9-2.3 3734=99, 1.8/3733=80...(9) HA3 GLY 110 - HD2 PRO 112 far 0 65 0 - 6.8-7.0 HA ALA 61 - HD2 PRO 412 far 0 98 0 - 9.1-11.3 Violated in 0 structures by 0.00 A. Peak 3764 from c13no.peaks (5.03, 3.81, 51.57 ppm; 3.93 A): 1 out of 1 assignment used, quality = 0.99: HA SER 111 + HD3 PRO 112 OK 99 99 100 100 2.3-2.4 3.8=100 Violated in 0 structures by 0.00 A. Peak 3765 from c13no.peaks (5.02, 4.13, 51.57 ppm; 4.06 A): 1 out of 1 assignment used, quality = 1.00: HA SER 111 + HD2 PRO 112 OK 100 100 100 100 2.5-2.6 3.8=100 Violated in 0 structures by 0.00 A. Peak 3766 from c13no.peaks (5.04, 1.82, 28.60 ppm; 4.93 A): 1 out of 1 assignment used, quality = 0.90: HA SER 111 + HG3 PRO 112 OK 90 90 100 100 4.5-4.7 3732/2.3=86, 3730/2.3=85...(11) Violated in 0 structures by 0.00 A. Peak 3767 from c13no.peaks (5.02, 2.54, 28.60 ppm; 4.86 A): 1 out of 1 assignment used, quality = 1.00: HA SER 111 + HG2 PRO 112 OK 100 100 100 100 4.6-4.7 3732/2.3=95, 3730/2.3=93...(11) Violated in 0 structures by 0.00 A. Peak 3768 from c13no.peaks (3.98, 4.13, 51.57 ppm; 4.15 A): 2 out of 4 assignments used, quality = 1.00: HA PRO 112 + HD2 PRO 112 OK 100 100 100 100 4.1-4.1 3.6=100 HB3 SER 111 + HD2 PRO 112 OK 97 97 100 100 1.9-3.6 3733=96, 1.8/3734=79...(10) HA PHE 92 - HD2 PRO 112 far 0 98 0 - 8.3-9.0 HA GLN 59 - HD2 PRO 112 far 0 63 0 - 9.1-10.6 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 5 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 56 97 58 100 3.4-4.7 3733/1.8=79, 1.8/3762=69...(10) HA PHE 92 - HD3 PRO 112 far 0 98 0 - 7.0-7.8 HA GLN 59 - HD3 PRO 112 far 0 63 0 - 8.1-9.9 HA GLN 91 - HD3 PRO 112 far 0 93 0 - 9.0-9.7 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 1 assignment used, quality = 1.00: HG2 PRO 112 + HD2 PRO 112 OK 100 100 100 100 2.3-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 3771 from c13no.peaks (2.04, 4.13, 51.57 ppm; 5.31 A increased from 4.47 A): 1 out of 1 assignment used, quality = 0.55: HB2 GLU 113 + HD2 PRO 112 OK 55 65 93 91 4.7-5.3 1268/549=89, ~3801=14 Violated in 2 structures by 0.00 A. Peak 3772 from c13no.peaks (1.83, 4.13, 51.57 ppm; 4.29 A): 1 out of 6 assignments used, quality = 1.00: HG3 PRO 112 + HD2 PRO 112 OK 100 100 100 100 2.3-2.7 2.3=100 HG LEU 86 - HD2 PRO 112 far 0 81 0 - 8.1-9.9 HG2 GLN 91 - HD2 PRO 112 far 0 97 0 - 9.5-12.6 HG LEU 84 - HD2 PRO 412 far 0 99 0 - 9.5-14.0 HG LEU 84 - HD2 PRO 112 far 0 99 0 - 9.7-12.5 HG LEU 87 - HD2 PRO 112 far 0 87 0 - 9.9-12.5 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 6 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 - 5.3-5.9 HB3 PRO 109 - HD2 PRO 112 far 0 95 0 - 6.2-6.4 QB ALA 61 - HD2 PRO 412 far 0 99 0 - 9.4-10.9 HB2 LYS 80 - HD2 PRO 412 far 0 68 0 - 9.8-14.1 QB ALA 61 - HD2 PRO 112 far 0 99 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 3774 from c13no.peaks (1.33, 4.13, 51.57 ppm; 5.30 A): 1 out of 6 assignments used, quality = 0.99: HB3 LEU 89 + HD2 PRO 112 OK 99 100 100 99 3.1-5.0 3754/1.8=82, ~3758=71...(5) HB3 LEU 62 - HD2 PRO 112 far 0 92 0 - 5.8-7.5 HB3 LEU 86 - HD2 PRO 112 far 0 98 0 - 8.3-9.5 HB3 LEU 65 - HD2 PRO 112 far 0 83 0 - 8.4-10.0 HB3 LEU 62 - HD2 PRO 412 far 0 92 0 - 9.5-11.2 HB3 LEU 65 - HD2 PRO 412 far 0 83 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 3775 from c13no.peaks (0.79, 4.13, 51.57 ppm; 5.50 A increased from 4.70 A): 1 out of 2 assignments used, quality = 0.46: QD1 LEU 89 + HD2 PRO 112 OK 46 68 68 100 3.8-5.8 3753/1.8=94...(7) QD2 LEU 93 - HD2 PRO 112 far 0 99 0 - 7.2-8.1 Violated in 8 structures by 0.06 A. Peak 3776 from c13no.peaks (0.75, 1.82, 28.60 ppm; 3.34 A): 0 out of 6 assignments used, quality = 0.00: QD1 LEU 65 - HG3 PRO 112 far 0 100 0 - 4.9-7.8 QD2 LEU 89 - HG3 PRO 112 far 0 90 0 - 5.0-5.6 QD1 LEU 87 - HG3 PRO 112 far 0 93 0 - 7.7-10.1 QD1 LEU 65 - HG3 PRO 412 far 0 100 0 - 7.8-8.9 QD1 LEU 84 - HG3 PRO 412 far 0 93 0 - 8.2-12.0 QD1 LEU 84 - HG3 PRO 112 far 0 93 0 - 8.3-11.5 Violated in 20 structures by 1.73 A. Peak 3777 from c13no.peaks (0.90, 1.82, 28.60 ppm; 4.56 A increased from 3.65 A): 1 out of 6 assignments used, quality = 1.00: QG1 VAL 88 + HG3 PRO 112 OK 100 100 100 100 2.0-4.5 3789/1.8=85, 3796/2.3=84...(12) QG1 VAL 88 - HG3 PRO 412 far 0 100 0 - 5.8-6.7 QD2 LEU 86 - HG3 PRO 112 far 0 90 0 - 6.6-8.0 QD1 LEU 93 - HG3 PRO 112 far 0 60 0 - 8.9-10.0 QD1 LEU 118 - HG3 PRO 112 far 0 68 0 - 8.9-10.3 QD2 LEU 118 - HG3 PRO 112 far 0 98 0 - 9.3-10.6 Violated in 0 structures by 0.00 A. Peak 3778 from c13no.peaks (1.12, 1.82, 28.60 ppm; 4.28 A): 1 out of 3 assignments used, quality = 0.39: QG2 VAL 88 + HG3 PRO 112 OK 39 99 40 99 3.3-6.5 2.1/3777=66, ~3789=51...(10) QG2 VAL 88 - HG3 PRO 412 far 0 99 0 - 5.7-7.7 QG1 VAL 119 - HG3 PRO 112 far 0 68 0 - 8.8-10.5 Violated in 15 structures by 1.18 A. Peak 3779 from c13no.peaks (1.36, 1.82, 28.60 ppm; 4.13 A): 0 out of 5 assignments used, quality = 0.00: HG LEU 62 - HG3 PRO 112 far 2 63 3 - 4.2-5.7 HG LEU 62 - HG3 PRO 412 far 0 63 0 - 5.5-7.7 HB3 LEU 65 - HG3 PRO 112 far 0 90 0 - 6.5-9.5 HB3 LEU 65 - HG3 PRO 412 far 0 90 0 - 7.8-10.1 HB3 LEU 86 - HG3 PRO 112 far 0 65 0 - 8.9-11.0 Violated in 20 structures by 0.44 A. Peak 3780 from c13no.peaks (3.81, 1.82, 28.60 ppm; 3.67 A): 1 out of 9 assignments used, quality = 1.00: HD3 PRO 112 + HG3 PRO 112 OK 100 100 100 100 2.3-3.0 2.3=100 HA GLU 113 - HG3 PRO 112 far 0 96 0 - 4.1-6.0 HA LEU 62 - HG3 PRO 112 far 0 60 0 - 5.1-7.7 HA ARG 66 - HG3 PRO 412 far 0 97 0 - 6.4-10.5 HA ARG 66 - HG3 PRO 112 far 0 97 0 - 6.6-10.6 HA GLU 81 - HG3 PRO 112 far 0 76 0 - 7.5-10.7 HA LEU 62 - HG3 PRO 412 far 0 60 0 - 7.6-8.4 HA GLU 81 - HG3 PRO 412 far 0 76 0 - 8.6-12.0 HA2 GLY 110 - HG3 PRO 112 far 0 98 0 - 9.0-9.4 Violated in 0 structures by 0.00 A. Peak 3781 from c13no.peaks (4.13, 1.82, 28.60 ppm; 3.87 A): 1 out of 3 assignments used, quality = 1.00: HD2 PRO 112 + HG3 PRO 112 OK 100 100 100 100 2.3-2.7 2.3=100 HA GLN 64 - HG3 PRO 412 far 0 93 0 - 5.1-8.1 HA GLN 64 - HG3 PRO 112 far 0 93 0 - 9.9-12.5 Violated in 0 structures by 0.00 A. Peak 3782 from c13no.peaks (3.81, 2.54, 28.60 ppm; 4.00 A): 1 out of 9 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 far 0 96 0 - 4.1-6.0 HA LEU 62 - HG2 PRO 112 far 0 60 0 - 5.4-6.9 HA ARG 66 - HG2 PRO 412 far 0 97 0 - 7.0-9.9 HA GLU 81 - HG2 PRO 112 far 0 76 0 - 7.0-10.2 HA LEU 62 - HG2 PRO 412 far 0 60 0 - 7.3-8.8 HA ARG 66 - HG2 PRO 112 far 0 97 0 - 7.4-9.7 HA GLU 81 - HG2 PRO 412 far 0 76 0 - 8.5-11.8 HA2 GLY 110 - HG2 PRO 112 far 0 98 0 - 9.0-9.4 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 2 assignments used, quality = 1.00: HD2 PRO 112 + HG2 PRO 112 OK 100 100 100 100 2.3-2.7 2.3=100 HA GLN 64 - HG2 PRO 412 far 0 93 0 - 5.8-7.9 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 10 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 0 81 0 - 4.4-6.4 QB GLN 59 - HG2 PRO 112 far 0 99 0 - 5.6-7.7 QB GLU 67 - HG2 PRO 412 far 0 83 0 - 6.1-9.5 QB GLN 59 - HG2 PRO 412 far 0 99 0 - 6.1-8.8 QB GLU 114 - HG2 PRO 112 far 0 96 0 - 6.8-8.2 HG2 PRO 109 - HG2 PRO 112 far 0 100 0 - 8.2-8.9 HB2 PRO 112 - HG2 PRO 412 far 0 100 0 - 8.3-8.8 QB GLU 85 - HG2 PRO 412 far 0 81 0 - 8.5-11.0 HB2 GLU 60 - HG2 PRO 412 far 0 73 0 - 9.1-12.0 Violated in 0 structures by 0.00 A. Peak 3785 from c13no.peaks (1.90, 2.54, 28.60 ppm; 3.43 A): 1 out of 7 assignments used, quality = 0.98: HB3 PRO 112 + HG2 PRO 112 OK 98 98 100 100 2.3-3.0 2.3=100 HB3 GLU 113 - HG2 PRO 112 far 0 85 0 - 4.4-6.9 HB3 PRO 109 - HG2 PRO 112 far 0 95 0 - 7.5-8.3 QB ALA 61 - HG2 PRO 412 far 0 99 0 - 7.8-9.9 QB ALA 61 - HG2 PRO 112 far 0 99 0 - 8.2-9.2 HB3 PRO 112 - HG2 PRO 412 far 0 98 0 - 8.7-9.3 HB2 LYS 80 - HG2 PRO 412 far 0 68 0 - 10.0-13.8 Violated in 0 structures by 0.00 A. Peak 3786 from c13no.peaks (1.83, 2.54, 28.60 ppm; 3.34 A): 1 out of 7 assignments used, quality = 1.00: HG3 PRO 112 + HG2 PRO 112 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 PRO 112 - HG2 PRO 412 far 0 100 0 - 7.8-9.3 HG LEU 84 - HG2 PRO 112 far 0 99 0 - 8.4-12.6 HG LEU 86 - HG2 PRO 112 far 0 81 0 - 8.6-10.7 HG LEU 84 - HG2 PRO 412 far 0 99 0 - 8.7-13.3 HG2 GLN 91 - HG2 PRO 112 far 0 97 0 - 8.7-12.0 HG LEU 87 - HG2 PRO 112 far 0 87 0 - 9.7-12.7 Violated in 0 structures by 0.00 A. Peak 3787 from c13no.peaks (1.36, 2.54, 28.60 ppm; 4.41 A): 0 out of 4 assignments used, quality = 0.00: HB3 LEU 89 - HG2 PRO 112 poor 18 71 25 - 3.8-5.7 HB3 LEU 65 - HG2 PRO 112 far 0 98 0 - 6.9-9.0 HB3 LEU 65 - HG2 PRO 412 far 0 98 0 - 7.8-10.1 HB3 LEU 86 - HG2 PRO 112 far 0 83 0 - 8.7-10.7 Violated in 13 structures by 0.44 A. Peak 3788 from c13no.peaks (1.12, 2.54, 28.60 ppm; 5.50 A increased from 4.99 A): 1 out of 3 assignments used, quality = 0.89: QG2 VAL 88 + HG2 PRO 112 OK 89 99 90 100 3.8-5.7 3778/1.8=99, 2.1/3789=97...(9) QG2 VAL 88 - HG2 PRO 412 far 0 99 0 - 5.8-8.0 QG1 VAL 119 - HG2 PRO 112 far 0 68 0 - 8.7-10.6 Violated in 2 structures by 0.01 A. Peak 3789 from c13no.peaks (0.90, 2.54, 28.60 ppm; 4.27 A): 1 out of 6 assignments used, quality = 1.00: QG1 VAL 88 + HG2 PRO 112 OK 100 100 100 100 2.4-3.8 3796/2.3=77, 3794/2.3=71...(11) QG1 VAL 88 - HG2 PRO 412 far 0 100 0 - 5.6-6.8 QD2 LEU 86 - HG2 PRO 112 far 0 90 0 - 6.4-8.0 QD1 LEU 93 - HG2 PRO 112 far 0 60 0 - 9.0-9.9 QD1 LEU 118 - HG2 PRO 112 far 0 68 0 - 9.1-10.3 QD2 LEU 118 - HG2 PRO 112 far 0 98 0 - 9.4-10.5 Violated in 0 structures by 0.00 A. Peak 3790 from c13no.peaks (0.77, 2.54, 28.60 ppm; 4.58 A): 0 out of 6 assignments used, quality = 0.00: QD1 LEU 65 - HG2 PRO 112 far 0 92 0 - 5.8-7.2 QD1 LEU 87 - HG2 PRO 112 far 0 60 0 - 7.5-9.6 QD2 LEU 93 - HG2 PRO 112 far 0 60 0 - 7.5-8.6 QD1 LEU 65 - HG2 PRO 412 far 0 92 0 - 7.7-9.1 QD1 LEU 84 - HG2 PRO 112 far 0 60 0 - 8.4-10.8 QD1 LEU 84 - HG2 PRO 412 far 0 60 0 - 8.9-11.8 Violated in 20 structures by 1.26 A. Peak 3791 from c13no.peaks (0.49, 1.91, 32.80 ppm; 4.19 A): 1 out of 2 assignments used, quality = 0.96: QD1 LEU 62 + HB3 PRO 112 OK 96 96 100 100 2.1-3.6 2274=90, 2.1/2265=83...(18) QD1 LEU 62 - HB3 PRO 412 far 0 96 0 - 5.0-5.5 Violated in 0 structures by 0.00 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 1.8-2.5 2274/1.8=72, 3745/2.3=58...(20) QD1 LEU 62 - HB2 PRO 412 far 0 85 0 - 4.5-4.8 Violated in 0 structures by 0.00 A. Peak 3793 from c13no.peaks (0.75, 2.10, 32.80 ppm; 4.08 A): 0 out of 6 assignments used, quality = 0.00: QD2 LEU 89 - HB2 PRO 112 far 0 90 0 - 4.6-5.6 QD1 LEU 65 - HB2 PRO 112 far 0 100 0 - 5.3-6.5 QD2 LEU 45 - HB3 PRO 38 far 0 57 0 - 6.5-9.6 QD1 LEU 65 - HB2 PRO 412 far 0 100 0 - 7.3-8.0 QD1 LEU 87 - HB2 PRO 112 far 0 93 0 - 9.2-10.5 QD1 LEU 84 - HB2 PRO 412 far 0 93 0 - 9.6-12.5 Violated in 20 structures by 0.71 A. Peak 3794 from c13no.peaks (0.90, 2.10, 32.80 ppm; 4.21 A increased from 3.96 A): 1 out of 6 assignments used, quality = 1.00: QG1 VAL 88 + HB2 PRO 112 OK 100 100 100 100 3.1-4.0 3796/1.8=83, 3789/2.3=68...(12) QG1 VAL 88 - HB2 PRO 412 far 0 100 0 - 5.6-6.5 QD1 LEU 93 - HB2 PRO 112 far 0 60 0 - 8.3-9.1 QD2 LEU 86 - HB2 PRO 112 far 0 90 0 - 8.3-9.2 QD1 LEU 118 - HB2 PRO 112 far 0 68 0 - 8.4-9.3 QD2 LEU 118 - HB2 PRO 112 far 0 98 0 - 8.9-9.4 Violated in 0 structures by 0.00 A. Peak 3795 from c13no.peaks (0.75, 1.91, 32.80 ppm; 4.84 A increased from 4.30 A): 2 out of 5 assignments used, quality = 0.93: QD2 LEU 89 + HB3 PRO 112 OK 90 90 100 100 3.7-4.7 3744/2.3=95, 3200/144=52...(8) QD1 LEU 65 + HB3 PRO 112 OK 33 100 35 95 4.1-5.4 8282/3796=72...(4) QD1 LEU 87 - HB3 PRO 112 far 0 93 0 - 7.9-9.2 QD1 LEU 65 - HB3 PRO 412 far 0 100 0 - 8.6-9.3 QD1 LEU 84 - HB3 PRO 112 far 0 93 0 - 9.2-10.7 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 6 assignments used, quality = 1.00: QG1 VAL 88 + HB3 PRO 112 OK 100 100 100 100 2.0-2.8 3794/1.8=67...(15) QG1 VAL 88 - HB3 PRO 412 far 0 100 0 - 6.6-7.6 QD2 LEU 86 - HB3 PRO 112 far 0 90 0 - 7.3-8.3 QD1 LEU 93 - HB3 PRO 112 far 0 60 0 - 7.4-8.3 QD1 LEU 118 - HB3 PRO 112 far 0 68 0 - 8.3-9.2 QD2 LEU 118 - HB3 PRO 112 far 0 98 0 - 9.2-9.7 Violated in 0 structures by 0.00 A. Peak 3797 from c13no.peaks (1.83, 2.10, 32.80 ppm; 3.26 A): 1 out of 4 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 112 far 0 97 0 - 7.7-10.9 HG3 PRO 112 - HB2 PRO 412 far 0 100 0 - 7.9-9.3 HG LEU 84 - HB2 PRO 412 far 0 99 0 - 9.7-15.0 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 9 assignments used, quality = 1.00: HB3 PRO 112 + HB2 PRO 112 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 113 - HB2 PRO 112 far 0 100 0 - 5.2-6.0 QB ALA 61 - HB2 PRO 112 far 0 83 0 - 7.3-8.5 QB ALA 61 - HB2 PRO 412 far 0 83 0 - 7.4-8.1 HB3 PRO 109 - HB2 PRO 112 far 0 65 0 - 7.5-7.8 QB ARG 46 - HB3 PRO 38 far 0 80 0 - 7.6-9.9 HB3 PRO 112 - HB2 PRO 412 far 0 100 0 - 8.3-8.8 HB2 LEU 93 - HB2 PRO 112 far 0 89 0 - 8.6-10.0 HG LEU 118 - HB2 PRO 112 far 0 81 0 - 8.8-9.8 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 2 assignments used, quality = 1.00: HD2 PRO 112 + HB3 PRO 112 OK 100 100 100 100 3.9-3.9 3.0=100 HA GLN 64 - HB3 PRO 412 far 0 93 0 - 7.1-8.8 Violated in 0 structures by 0.00 A. Peak 3800 from c13no.peaks (3.81, 1.91, 32.80 ppm; 4.26 A): 1 out of 10 assignments used, quality = 1.00: HD3 PRO 112 + HB3 PRO 112 OK 100 100 100 100 3.0-3.0 3.0=100 HA LEU 62 - HB3 PRO 112 far 8 60 13 - 4.3-5.1 HA GLU 113 - HB3 PRO 112 far 0 96 0 - 5.5-5.7 HA ARG 66 - HB3 PRO 112 far 0 97 0 - 7.4-9.3 HA LEU 62 - HB3 PRO 412 far 0 60 0 - 8.4-8.9 HA ARG 66 - HB3 PRO 412 far 0 97 0 - 8.9-12.1 HA2 GLY 110 - HB3 PRO 112 far 0 98 0 - 9.1-9.5 HA GLU 81 - HB3 PRO 112 far 0 76 0 - 9.2-11.4 HD3 PRO 58 - HB3 PRO 412 far 0 100 0 - 9.7-12.6 HA ARG 48 - HB3 PRO 112 far 0 73 0 - 9.7-12.2 Violated in 0 structures by 0.00 A. Peak 3801 from c13no.peaks (3.81, 2.10, 32.80 ppm; 3.98 A): 2 out of 9 assignments used, quality = 1.00: HD3 PRO 112 + HB2 PRO 112 OK 100 100 100 100 3.9-3.9 3.0=100 HA GLU 113 + HB2 PRO 112 OK 37 96 43 92 4.0-4.3 3.6/3807=32...(8) HA LEU 62 - HB2 PRO 112 far 0 60 0 - 5.2-6.2 HA LEU 62 - HB2 PRO 412 far 0 60 0 - 6.9-7.4 HA ARG 66 - HB2 PRO 412 far 0 97 0 - 7.5-10.8 HA ARG 66 - HB2 PRO 112 far 0 97 0 - 8.4-10.6 HD3 PRO 58 - HB2 PRO 412 far 0 100 0 - 9.0-12.1 HA GLU 81 - HB2 PRO 112 far 0 76 0 - 9.6-12.1 HA2 GLY 110 - HB2 PRO 112 far 0 98 0 - 9.9-10.1 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 2 assignments used, quality = 1.00: HD2 PRO 112 + HB2 PRO 112 OK 100 100 100 100 4.0-4.0 3.0=100 HA GLN 64 - HB2 PRO 412 far 0 93 0 - 5.5-7.4 Violated in 0 structures by 0.00 A. Peak 3803 from c13no.peaks (7.82, 3.98, 66.42 ppm; 5.20 A): 1 out of 4 assignments used, quality = 0.96: H GLU 114 + HA PRO 112 OK 96 96 100 100 4.4-4.8 535/3.5=85, 1689/3742=76...(6) H LEU 118 - HA PRO 112 far 0 90 0 - 7.2-8.1 H ALA 61 - HA PRO 412 far 0 63 0 - 8.5-9.7 H ALA 61 - HA PRO 112 far 0 63 0 - 8.8-9.8 Violated in 0 structures by 0.00 A. Peak 3804 from c13no.peaks (7.96, 3.98, 66.42 ppm; 4.33 A): 1 out of 1 assignment used, quality = 0.97: H ALA 115 + HA PRO 112 OK 97 98 100 99 3.4-3.9 2.9/3742=77...(5) 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 2 assignments used, quality = 0.78: H ALA 116 + HA PRO 112 OK 78 81 100 97 3.4-4.5 3.7/3742=69, 565/3804=54...(8) H LEU 89 - HA PRO 112 far 0 85 0 - 5.0-5.7 Violated in 0 structures by 0.00 A. Peak 3807 from c13no.peaks (7.83, 2.10, 32.80 ppm; 5.50 A increased from 5.29 A): 1 out of 4 assignments used, quality = 0.38: H GLU 114 + HB2 PRO 112 OK 38 99 40 97 5.3-5.9 535/3.9=89, 3803/2.3=60 H ALA 43 - HB3 PRO 38 lone 0 59 63 1 4.2-6.0 HE21 GLN 71 - HB3 PRO 38 far 0 48 0 - 8.4-13.1 H LEU 118 - HB2 PRO 112 far 0 100 0 - 8.7-9.9 Violated in 12 structures by 0.13 A. Peak 3808 from c13no.peaks (8.94, 1.91, 32.80 ppm; 4.43 A): 1 out of 3 assignments used, quality = 0.93: H GLU 113 + HB3 PRO 112 OK 93 93 100 100 4.0-4.4 3.9=100 H VAL 88 - HB3 PRO 112 far 0 89 0 - 5.9-6.9 H GLY 110 - HB3 PRO 112 far 0 73 0 - 8.1-8.4 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 3 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 - 6.5-6.7 H VAL 88 - HA PRO 112 far 0 89 0 - 7.5-8.3 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 3 assignments used, quality = 0.93: H GLU 113 + HB2 PRO 112 OK 93 93 100 100 3.1-3.8 3.9=100 H VAL 88 - HB2 PRO 112 far 0 89 0 - 7.5-8.5 H GLY 110 - HB2 PRO 112 far 0 73 0 - 9.0-9.1 Violated in 0 structures by 0.00 A. Peak 3811 from c13no.peaks (8.51, 2.54, 28.60 ppm; 4.67 A): 0 out of 5 assignments used, quality = 0.00: H LEU 89 - HG2 PRO 112 poor 20 100 20 - 4.3-6.0 H ALA 116 - HG2 PRO 112 far 0 100 0 - 6.1-8.0 H LEU 68 - HG2 PRO 412 far 0 100 0 - 8.5-11.3 H GLN 59 - HG2 PRO 112 far 0 85 0 - 9.4-11.5 H GLN 59 - HG2 PRO 412 far 0 85 0 - 9.5-12.6 Violated in 16 structures by 0.32 A. Peak 3812 from c13no.peaks (8.94, 2.54, 28.60 ppm; 4.71 A): 1 out of 3 assignments used, quality = 0.93: H GLU 113 + HG2 PRO 112 OK 93 93 100 100 2.3-4.2 549/2.3=84, 3814/1.8=80...(7) H VAL 88 - HG2 PRO 112 far 0 89 0 - 5.9-8.1 H GLY 110 - HG2 PRO 112 far 0 73 0 - 8.7-9.0 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 5 assignments used, quality = 0.36: H LEU 89 + HG3 PRO 112 OK 36 97 40 94 4.2-6.6 470/2.3=67, 4.1/3778=58 H ALA 116 - HG3 PRO 112 far 0 96 0 - 6.1-7.7 H LEU 68 - HG3 PRO 412 far 0 100 0 - 7.9-11.8 H GLN 59 - HG3 PRO 112 far 0 63 0 - 9.1-11.2 H GLN 59 - HG3 PRO 412 far 0 63 0 - 9.7-12.5 Violated in 15 structures by 1.13 A. Peak 3814 from c13no.peaks (8.94, 1.82, 28.60 ppm; 4.68 A): 1 out of 5 assignments used, quality = 0.93: H GLU 113 + HG3 PRO 112 OK 93 93 100 100 2.1-4.3 549/2.3=84, 3812/1.8=78...(8) H VAL 88 - HG3 PRO 112 far 0 89 0 - 5.7-8.6 H GLY 110 - HG3 PRO 112 far 0 73 0 - 8.7-9.0 H VAL 88 - HG3 PRO 412 far 0 89 0 - 9.9-11.8 H GLU 113 - HG3 PRO 412 far 0 93 0 - 10.0-12.3 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 3 assignments used, quality = 0.93: H GLU 113 + HD2 PRO 112 OK 93 93 100 100 2.6-2.8 549=92, 3814/2.3=79...(9) H VAL 88 - HD2 PRO 112 far 0 89 0 - 6.4-8.1 H GLY 110 - HD2 PRO 112 far 0 73 0 - 7.0-7.1 Violated in 0 structures by 0.00 A. Peak 3816 from c13no.peaks (8.94, 3.81, 51.57 ppm; 5.08 A): 1 out of 3 assignments used, quality = 0.93: H GLU 113 + HD3 PRO 112 OK 93 93 100 100 3.8-3.9 549/1.8=93, 3814/2.3=82...(7) H VAL 88 - HD3 PRO 112 far 7 89 8 - 5.0-6.4 H GLY 110 - HD3 PRO 112 far 0 73 0 - 6.8-7.0 Violated in 0 structures by 0.00 A. Peak 3817 from c13no.peaks (7.84, 2.46, 37.66 ppm; 5.16 A increased from 4.34 A): 1 out of 5 assignments used, quality = 0.93: H GLU 114 + HG2 GLU 113 OK 93 93 100 100 2.2-5.0 3819/1.8=94, 3828/3.0=91...(5) HE21 GLN 71 - HG2 GLU 413 far 0 83 0 - 6.3-11.0 H LEU 118 - HG2 GLU 113 far 0 97 0 - 8.7-10.3 H GLU 85 - HG2 GLU 413 far 0 60 0 - 9.1-13.1 H GLU 85 - HG2 GLU 113 far 0 60 0 - 9.4-12.5 Violated in 0 structures by 0.00 A. Peak 3818 from c13no.peaks (8.94, 2.46, 37.66 ppm; 4.11 A): 1 out of 4 assignments used, quality = 0.93: H GLU 113 + HG2 GLU 113 OK 93 93 100 100 1.6-3.5 1266=86, 1267/1.8=81...(8) H GLY 110 - HG2 GLU 113 far 0 73 0 - 7.1-10.7 H VAL 88 - HG2 GLU 413 far 0 89 0 - 8.4-11.9 H VAL 88 - HG2 GLU 113 far 0 89 0 - 9.6-12.6 Violated in 0 structures by 0.00 A. Peak 3819 from c13no.peaks (7.84, 2.22, 37.66 ppm; 4.40 A): 1 out of 5 assignments used, quality = 0.88: H GLU 114 + HG3 GLU 113 OK 88 93 95 100 3.3-4.6 3828/3.0=75, 3.6/1431=72...(5) HE21 GLN 71 - HG3 GLU 413 far 0 83 0 - 8.0-12.1 H GLU 85 - HG3 GLU 113 far 0 60 0 - 8.8-11.4 H LEU 118 - HG3 GLU 113 far 0 97 0 - 9.2-10.0 H GLU 85 - HG3 GLU 413 far 0 60 0 - 9.7-13.1 Violated in 1 structures by 0.01 A. Peak 3820 from c13no.peaks (8.94, 2.22, 37.66 ppm; 4.15 A): 1 out of 4 assignments used, quality = 1.00: H GLU 113 + HG3 GLU 113 OK 100 100 100 100 1.5-2.9 1267=100, 1266/1.8=84...(9) H GLY 110 - HG3 GLU 113 far 0 92 0 - 7.8-9.7 H VAL 88 - HG3 GLU 413 far 0 68 0 - 9.2-11.9 H VAL 88 - HG3 GLU 113 far 0 68 0 - 9.6-10.9 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 4 assignments used, quality = 0.93: H GLU 113 + HA GLU 113 OK 93 93 100 100 2.8-2.9 3.0=100 H VAL 88 - HA ARG 66 far 5 46 10 - 3.5-4.8 H GLU 113 - HA ARG 366 far 0 49 0 - 7.1-10.8 H GLY 110 - HA GLU 113 far 0 73 0 - 8.9-9.5 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 6 assignments used, quality = 0.99: H GLU 114 + HA GLU 113 OK 99 99 100 100 3.5-3.6 3.6=100 H LEU 118 - HA GLU 113 far 0 100 0 - 6.8-7.4 HE21 GLN 71 - HA ARG 66 far 0 29 0 - 7.7-8.7 H GLN 82 - HA ARG 66 far 0 49 0 - 8.4-9.7 HE21 GLN 71 - HA GLU 413 far 0 63 0 - 8.4-12.1 H GLU 114 - HA ARG 366 far 0 56 0 - 9.2-12.3 Violated in 0 structures by 0.00 A. Peak 3823 from c13no.peaks (7.39, 3.80, 61.11 ppm; 4.44 A): 1 out of 5 assignments used, quality = 0.56: H GLU 67 + HA ARG 66 OK 56 56 100 100 3.4-3.6 3.6=100 QE PHE 47 - HA ARG 66 poor 14 34 43 - 4.0-5.2 H GLU 67 - HA GLU 413 far 10 99 10 - 4.4-8.1 HH2 TRP 72 - HA ARG 66 far 0 57 0 - 8.2-10.0 QE PHE 47 - HA GLU 413 far 0 71 0 - 8.4-10.5 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): 1 out of 5 assignments used, quality = 0.79: H ALA 116 + HA GLU 113 OK 79 81 100 97 3.9-4.4 2.9/3842=68, 544/3.0=42...(9) H LEU 68 - HA ARG 66 far 9 49 18 - 4.4-4.8 H LEU 89 - HA ARG 66 far 0 43 0 - 5.8-7.2 H LEU 68 - HA GLU 413 far 0 93 0 - 5.9-9.1 H LEU 89 - HA GLU 113 far 0 85 0 - 9.0-9.9 Violated in 2 structures by 0.00 A. Peak 3825 from c13no.peaks (8.68, 3.80, 61.11 ppm; 3.77 A): 1 out of 3 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 - 4.6-7.4 H GLU 81 - HA ARG 66 far 0 37 0 - 7.9-9.0 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 9 assignments used, quality = 0.85: H GLU 114 + HB3 GLU 113 OK 74 76 98 100 3.0-3.9 4.2=85, 2922/1.8=85...(5) H GLN 82 + HB3 GLU 81 OK 42 47 90 99 3.9-4.2 4.4=76, 2911/3.0=67...(4) H GLU 85 - HB3 GLU 81 far 0 33 0 - 4.6-5.6 HE21 GLN 71 - HB3 GLU 413 far 0 97 0 - 6.2-10.1 H GLN 82 - HB3 GLU 381 far 0 47 0 - 6.5-9.9 H GLU 85 - HB3 GLU 381 far 0 33 0 - 7.4-10.7 H LEU 118 - HB3 GLU 113 far 0 85 0 - 7.9-8.8 H ALA 43 - HB2 ARG 74 far 0 73 0 - 9.3-11.2 H ALA 42 - HB2 ARG 74 far 0 50 0 - 9.9-11.6 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 4 assignments used, quality = 1.00: H GLU 113 + HB3 GLU 113 OK 100 100 100 100 3.2-3.6 1269=95, 1268/1.8=88...(9) H VAL 88 - HB3 GLU 81 far 0 26 0 - 8.3-10.1 H GLY 110 - HB3 GLU 113 far 0 92 0 - 9.0-10.1 H VAL 88 - HB3 GLU 413 far 0 68 0 - 9.9-11.9 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 7 assignments used, quality = 0.87: H GLU 114 + HB2 GLU 113 OK 87 93 98 95 2.3-2.6 4.2=65, 3819/3.0=43...(5) H GLN 82 - HB2 GLU 81 far 2 65 3 - 3.2-4.3 H GLU 85 - HB2 GLU 81 far 0 33 0 - 5.1-6.2 H GLN 82 - HB2 GLU 381 far 0 65 0 - 6.6-9.7 HE21 GLN 71 - HB2 GLU 413 far 0 83 0 - 6.7-11.0 H GLU 85 - HB2 GLU 381 far 0 33 0 - 6.9-11.0 H LEU 118 - HB2 GLU 113 far 0 97 0 - 7.8-8.2 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 3 assignments used, quality = 0.93: H GLU 113 + HB2 GLU 113 OK 93 93 100 100 2.7-3.0 4.0=82, 3827/1.8=71...(10) H GLY 110 - HB2 GLU 113 far 0 73 0 - 8.0-8.5 H VAL 88 - HB2 GLU 81 far 0 53 0 - 9.3-10.4 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 5 assignments used, quality = 0.39: H GLU 81 + HB3 GLU 81 OK 39 39 100 100 3.5-3.6 3.7=100 H ARG 66 - HB3 GLU 413 far 0 89 0 - 4.4-6.6 H GLU 81 - HB3 GLU 381 far 0 39 0 - 4.8-8.6 H ARG 66 - HB3 GLU 381 far 0 37 0 - 8.8-13.3 H ARG 66 - HB3 GLU 81 far 0 37 0 - 8.9-12.0 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 5 assignments used, quality = 0.43: H GLU 81 + HB2 GLU 81 OK 43 43 100 100 2.4-2.7 3.7=100 H GLU 81 - HB2 GLU 381 far 0 43 0 - 5.3-8.8 H ARG 66 - HB2 GLU 413 far 0 98 0 - 5.8-7.9 H ARG 66 - HB2 GLU 81 far 0 63 0 - 9.1-11.7 H ARG 66 - HB2 GLU 381 far 0 63 0 - 9.5-14.4 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): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 62 - HG2 GLU 113 far 2 99 3 - 5.3-5.9 QD1 LEU 62 - HG2 GLU 413 far 0 99 0 - 7.1-8.1 Violated in 20 structures by 0.16 A. Peak 3833 from c13no.peaks (0.29, 2.46, 37.66 ppm; 5.50 A increased from 5.18 A): 1 out of 3 assignments used, quality = 0.51: QD2 LEU 62 + HG2 GLU 413 OK 51 100 58 90 4.5-6.0 3834/1.8=83...(3) QD2 LEU 62 - HG2 GLU 113 far 0 100 0 - 5.7-7.5 QD1 LEU 73 - HG2 GLU 413 far 0 98 0 - 8.2-12.5 Violated in 10 structures by 0.16 A. Peak 3834 from c13no.peaks (0.30, 2.22, 37.66 ppm; 5.26 A increased from 4.95 A): 1 out of 3 assignments used, quality = 0.71: QD2 LEU 62 + HG3 GLU 413 OK 71 95 90 83 4.4-5.5 3833/1.8=73, 1275/1267=37 QD2 LEU 62 - HG3 GLU 113 far 14 95 15 - 5.1-6.8 QD1 LEU 73 - HG3 GLU 413 far 0 87 0 - 9.3-12.7 Violated in 3 structures by 0.02 A. Peak 3835 from c13no.peaks (0.50, 2.22, 37.66 ppm; 5.50 A increased from 4.54 A): 1 out of 2 assignments used, quality = 0.77: QD1 LEU 62 + HG3 GLU 113 OK 77 89 98 89 4.4-5.6 3837/1431=71, 1274/1267=61 QD1 LEU 62 - HG3 GLU 413 far 0 89 0 - 6.8-7.4 Violated in 3 structures by 0.01 A. Peak 3836 from c13no.peaks (0.29, 3.80, 61.11 ppm; 4.24 A): 0 out of 5 assignments used, quality = 0.00: QD1 LEU 73 - HA ARG 66 far 0 54 0 - 4.5-5.8 QD2 LEU 62 - HA GLU 413 far 0 100 0 - 4.6-5.9 QD2 LEU 62 - HA ARG 66 far 0 57 0 - 4.6-6.6 QD2 LEU 62 - HA GLU 113 far 0 100 0 - 5.6-7.1 QD2 LEU 62 - HA ARG 366 far 0 57 0 - 6.6-9.1 Violated in 12 structures by 0.08 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 = 0.88: QD1 LEU 62 + HA GLU 113 OK 88 99 100 89 4.5-4.9 2307/3.0=57...(6) QD1 LEU 62 - HA ARG 366 far 0 55 0 - 6.4-9.3 QD1 LEU 62 - HA GLU 413 far 0 99 0 - 6.7-7.1 QD1 LEU 62 - HA ARG 66 far 0 55 0 - 7.3-8.5 Violated in 3 structures by 0.01 A. Peak 3838 from c13no.peaks (1.26, 2.46, 37.66 ppm; 4.88 A): 0 out of 1 assignment used, quality = 0.00: QB ALA 116 - HG2 GLU 113 far 0 93 0 - 5.7-6.9 Violated in 20 structures by 1.40 A. Peak 3839 from c13no.peaks (1.25, 2.22, 37.66 ppm; 4.51 A): 0 out of 1 assignment used, quality = 0.00: QB ALA 116 - HG3 GLU 113 far 0 100 0 - 5.1-6.6 Violated in 20 structures by 1.18 A. Peak 3840 from c13no.peaks (1.40, 2.46, 37.66 ppm; 5.06 A): 0 out of 3 assignments used, quality = 0.00: QB ALA 115 - HG2 GLU 113 far 0 99 0 - 5.2-7.5 HG LEU 62 - HG2 GLU 413 far 0 99 0 - 6.2-8.8 HG LEU 62 - HG2 GLU 113 far 0 99 0 - 6.9-9.2 Violated in 20 structures by 1.22 A. Peak 3841 from c13no.peaks (1.55, 2.46, 37.66 ppm; 4.83 A): 1 out of 5 assignments used, quality = 0.61: QB ALA 63 + HG2 GLU 413 OK 61 100 100 61 2.0-4.4 1696/4.1=54, 1697/908=8 QB ALA 117 - HG2 GLU 113 far 0 71 0 - 5.9-7.4 HG3 ARG 70 - HG2 GLU 413 far 0 85 0 - 7.5-13.7 QB ALA 63 - HG2 GLU 113 far 0 100 0 - 9.5-10.5 QG ARG 108 - HG2 GLU 113 far 0 85 0 - 9.6-14.9 Violated in 0 structures by 0.00 A. Peak 3842 from c13no.peaks (1.26, 3.80, 61.11 ppm; 4.06 A increased from 3.42 A): 1 out of 7 assignments used, quality = 0.92: QB ALA 116 + HA GLU 113 OK 92 93 100 99 3.1-4.1 1623=86, 2.9/3824=56...(7) QG2 THR 56 - HA GLU 413 far 0 78 0 - 7.8-10.3 QB ALA 116 - HA ARG 366 far 0 49 0 - 8.5-12.0 HG3 GLN 91 - HA ARG 66 far 0 44 0 - 8.6-9.5 HB2 LEU 73 - HA ARG 66 far 0 57 0 - 8.6-9.9 HG3 GLN 91 - HA GLU 413 far 0 87 0 - 9.9-12.6 Violated in 1 structures by 0.00 A. Peak 3844 from c13no.peaks (1.12, 3.80, 61.11 ppm; 3.40 A): 1 out of 6 assignments used, quality = 0.53: QG2 VAL 88 + HA ARG 66 OK 53 53 100 100 1.9-2.8 8234=97, 3145/2.5=62...(14) QG2 VAL 88 - HA GLU 413 far 0 97 0 - 6.1-9.1 QG1 VAL 119 - HA GLU 113 far 0 63 0 - 7.1-8.6 QG2 VAL 88 - HA GLU 113 far 0 97 0 - 8.3-9.7 QG2 VAL 88 - HA ARG 366 far 0 53 0 - 9.6-11.3 Violated in 0 structures by 0.00 A. Peak 3845 from c13no.peaks (0.91, 3.80, 61.11 ppm; 5.10 A increased from 4.08 A): 1 out of 11 assignments used, quality = 0.58: QG1 VAL 88 + HA ARG 66 OK 58 58 100 100 3.9-4.9 2.1/8234=100...(16) QG1 VAL 88 - HA GLU 413 far 0 100 0 - 6.3-7.6 QG1 VAL 88 - HA GLU 113 far 0 100 0 - 6.6-7.3 QD2 LEU 118 - HA GLU 113 far 0 99 0 - 7.0-7.3 QD2 LEU 86 - HA ARG 66 far 0 46 0 - 7.0-8.6 QD1 LEU 118 - HA GLU 113 far 0 71 0 - 7.7-8.2 QG1 VAL 88 - HA ARG 366 far 0 58 0 - 8.5-10.5 QD1 LEU 93 - HA GLU 113 far 0 63 0 - 8.9-10.2 QD2 LEU 86 - HA GLU 113 far 0 89 0 - 9.9-10.8 QG2 VAL 77 - HA ARG 66 far 0 40 0 - 10.0-10.9 Violated in 1 structures by 0.00 A. Peak 3846 from c13no.peaks (2.47, 2.22, 37.66 ppm; 2.40 A): 1 out of 6 assignments used, quality = 0.98: HG2 GLU 113 + HG3 GLU 113 OK 98 98 100 100 1.8-1.8 1.8=100 HG3 GLN 64 - HG3 GLU 413 far 0 99 0 - 3.3-6.1 HG3 GLN 59 - HG3 GLU 113 far 0 71 0 - 6.5-8.8 HG2 GLN 59 - HG3 GLU 113 far 0 63 0 - 7.2-10.5 HG3 GLN 59 - HG3 GLU 413 far 0 71 0 - 9.8-12.5 HG2 GLN 59 - HG3 GLU 413 far 0 63 0 - 9.9-13.0 Violated in 0 structures by 0.00 A. Peak 3847 from c13no.peaks (2.23, 2.46, 37.66 ppm; 2.41 A): 1 out of 5 assignments used, quality = 0.99: HG3 GLU 113 + HG2 GLU 113 OK 99 99 100 100 1.8-1.8 1.8=100 HG3 GLU 67 - HG2 GLU 413 far 0 76 0 - 4.3-8.3 HG3 GLU 85 - HG2 GLU 113 far 0 63 0 - 4.9-9.3 HG3 GLU 85 - HG2 GLU 413 far 0 63 0 - 9.0-13.3 HG3 GLU 81 - HG2 GLU 413 far 0 97 0 - 9.6-15.8 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 11 assignments used, quality = 0.98: HG2 GLU 113 + HB3 GLU 113 OK 98 98 100 100 2.2-3.0 3.0=100 HG3 GLN 64 - HB3 GLU 413 lone 1 99 48 2 1.9-4.8 3.6/2652=1 QG GLN 82 - HB3 GLU 81 far 0 22 0 - 4.5-6.7 QG GLN 82 - HB3 GLU 381 far 0 22 0 - 6.8-12.4 HG3 GLN 59 - HB3 GLU 113 far 0 71 0 - 7.6-8.6 HG3 GLN 71 - HB2 ARG 74 far 0 46 0 - 8.3-9.0 HG2 GLN 59 - HB3 GLU 113 far 0 63 0 - 8.6-10.3 HG2 GLU 113 - HB3 GLU 381 far 0 44 0 - 8.9-13.5 HG2 GLU 113 - HB3 GLU 81 far 0 44 0 - 9.0-12.3 HG3 GLN 71 - HB3 GLU 413 far 0 71 0 - 9.0-13.0 HG2 GLN 59 - HB3 GLU 413 far 0 63 0 - 9.8-14.1 Violated in 0 structures by 0.00 A. Peak 3849 from c13no.peaks (2.23, 1.92, 29.02 ppm; 3.00 A): 2 out of 11 assignments used, quality = 0.99: HG3 GLU 113 + HB3 GLU 113 OK 99 99 100 100 2.3-3.0 3850=99, 3851/1.8=68...(10) HG3 GLU 81 + HB3 GLU 81 OK 43 43 100 100 2.3-3.0 3.0=100 HG3 GLU 85 - HB3 GLU 81 far 0 23 0 - 3.3-6.4 HG3 GLU 81 - HB3 GLU 381 far 0 43 0 - 3.6-8.3 HG3 GLU 67 - HB3 GLU 413 far 0 76 0 - 3.8-7.5 HG3 GLU 85 - HB3 GLU 381 far 0 23 0 - 6.2-10.0 HB2 MET 83 - HB2 ARG 74 far 0 69 0 - 7.7-8.3 HG3 GLU 85 - HB3 GLU 113 far 0 63 0 - 7.7-11.3 HB2 MET 83 - HB3 GLU 81 far 0 43 0 - 8.3-9.1 HG3 GLU 113 - HB3 GLU 81 far 0 45 0 - 8.9-11.9 HG3 GLU 113 - HB3 GLU 381 far 0 45 0 - 9.3-13.4 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 8 assignments used, quality = 1.00: HB3 GLU 113 + HG3 GLU 113 OK 100 100 100 100 2.3-3.0 3.0=98, 1.8/3851=68...(10) HB3 PRO 112 - HG3 GLU 113 far 0 97 0 - 4.8-5.8 HB2 LEU 65 - HG3 GLU 413 far 0 65 0 - 6.4-9.8 QB ALA 61 - HG3 GLU 413 far 0 68 0 - 6.8-8.5 HB3 GLU 81 - HG3 GLU 113 far 0 83 0 - 8.9-11.9 HG LEU 118 - HG3 GLU 113 far 0 92 0 - 9.1-10.2 HB3 GLU 81 - HG3 GLU 413 far 0 83 0 - 9.3-13.4 HB3 PRO 112 - HG3 GLU 413 far 0 97 0 - 9.6-11.1 Violated in 0 structures by 0.00 A. Peak 3851 from c13no.peaks (2.02, 2.22, 37.66 ppm; 2.96 A): 1 out of 5 assignments used, quality = 0.99: HB2 GLU 113 + HG3 GLU 113 OK 99 99 100 100 2.3-3.0 3.0=95, 1.8/3850=66...(10) HG LEU 68 - HG3 GLU 413 far 0 90 0 - 7.0-11.6 HB3 GLU 60 - HG3 GLU 413 far 0 85 0 - 8.3-11.2 HB2 GLU 81 - HG3 GLU 413 far 0 97 0 - 9.1-12.9 HG LEU 93 - HG3 GLU 113 far 0 65 0 - 9.3-12.9 Violated in 1 structures by 0.00 A. Peak 3852 from c13no.peaks (1.92, 2.46, 37.66 ppm; 3.11 A): 1 out of 9 assignments used, quality = 1.00: HB3 GLU 113 + HG2 GLU 113 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 PRO 112 - HG2 GLU 113 far 0 97 0 - 5.3-6.8 HB2 LEU 65 - HG2 GLU 413 far 0 65 0 - 5.9-9.9 QB ALA 61 - HG2 GLU 413 far 0 68 0 - 6.4-8.4 HG LEU 118 - HG2 GLU 113 far 0 92 0 - 8.4-10.5 QB ARG 46 - HG2 GLU 413 far 0 100 0 - 8.9-14.7 HB3 GLU 81 - HG2 GLU 413 far 0 83 0 - 8.9-13.5 HB3 GLU 81 - HG2 GLU 113 far 0 83 0 - 9.0-12.3 HB3 PRO 112 - HG2 GLU 413 far 0 97 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 3853 from c13no.peaks (2.02, 2.46, 37.66 ppm; 3.20 A): 1 out of 5 assignments used, quality = 0.99: HB2 GLU 113 + HG2 GLU 113 OK 99 99 100 100 2.4-3.0 3.0=100 HG LEU 68 - HG2 GLU 413 far 0 90 0 - 5.6-11.6 HB3 GLU 60 - HG2 GLU 413 far 0 85 0 - 8.4-12.1 HB2 GLU 81 - HG2 GLU 413 far 0 97 0 - 8.6-13.1 HG LEU 93 - HG2 GLU 113 far 0 65 0 - 8.9-14.1 Violated in 0 structures by 0.00 A. Peak 3854 from c13no.peaks (1.92, 3.80, 61.11 ppm; 3.04 A): 1 out of 14 assignments used, quality = 1.00: HB3 GLU 113 + HA GLU 113 OK 100 100 100 100 2.2-2.4 3.0=100 HB2 LEU 65 - HA ARG 66 far 0 31 0 - 3.9-4.9 HB3 PRO 112 - HA GLU 113 far 0 97 0 - 5.5-5.7 QB ALA 61 - HA GLU 413 far 0 68 0 - 5.7-7.1 HB3 GLU 113 - HA ARG 366 far 0 58 0 - 6.0-9.1 HB2 LEU 65 - HA GLU 413 far 0 65 0 - 6.2-9.3 HB3 PRO 112 - HA ARG 66 far 0 52 0 - 7.4-9.3 HG LEU 118 - HA GLU 113 far 0 92 0 - 7.4-7.9 QB ALA 61 - HA ARG 66 far 0 32 0 - 7.5-8.1 HB3 GLU 81 - HA ARG 66 far 0 41 0 - 7.7-10.1 HB3 GLU 81 - HA ARG 366 far 0 41 0 - 8.6-12.2 QB ARG 46 - HA GLU 413 far 0 100 0 - 8.7-12.9 HB3 PRO 112 - HA ARG 366 far 0 52 0 - 8.9-12.1 QB ARG 46 - HA ARG 66 far 0 57 0 - 9.6-12.4 Violated in 0 structures by 0.00 A. Peak 3855 from c13no.peaks (1.92, 2.02, 29.02 ppm; 2.42 A): 2 out of 12 assignments used, quality = 1.00: HB3 GLU 113 + HB2 GLU 113 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 81 + HB2 GLU 81 OK 49 49 100 100 1.8-1.8 1.8=100 HB3 GLU 81 - HB2 GLU 381 far 0 49 0 - 2.8-6.2 HB3 GLU 125 - QB GLU 99 far 0 48 0 - 3.2-13.0 QB ALA 61 - HB2 GLU 413 far 0 68 0 - 6.0-9.4 HB3 ARG 103 - QB GLU 99 far 0 58 0 - 6.2-8.6 HB3 PRO 112 - HB2 GLU 113 far 0 97 0 - 6.6-7.3 HG LEU 122 - QB GLU 99 far 0 49 0 - 7.2-11.3 HB2 ARG 124 - QB GLU 99 far 0 39 0 - 7.4-12.9 HG LEU 118 - HB2 GLU 113 far 0 92 0 - 7.8-8.1 HB2 LEU 65 - HB2 GLU 413 far 0 65 0 - 8.1-10.5 QB ARG 46 - HB2 GLU 413 far 0 100 0 - 9.0-13.6 Violated in 0 structures by 0.00 A. Peak 3856 from c13no.peaks (4.46, 2.11, 30.97 ppm; 4.25 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 109 + QB GLU 114 OK 100 100 100 100 2.4-3.1 473=99, 2.3/477=96...(10) Violated in 0 structures by 0.00 A. Peak 3857 from c13no.peaks (7.45, 2.11, 30.97 ppm; 3.56 A): 1 out of 2 assignments used, quality = 0.93: H SER 111 + QB GLU 114 OK 93 100 95 98 2.8-3.7 566/1282=45, 1259/2.5=39...(11) H GLN 107 - QB GLU 114 far 0 98 0 - 7.9-8.7 Violated in 3 structures by 0.01 A. Peak 3858 from c13no.peaks (7.83, 2.11, 30.97 ppm; 3.42 A): 1 out of 2 assignments used, quality = 1.00: H GLU 114 + QB GLU 114 OK 100 100 100 100 2.3-2.7 3.4=100 H LEU 118 - QB GLU 114 far 0 100 0 - 4.7-5.2 Violated in 0 structures by 0.00 A. Peak 3859 from c13no.peaks (7.95, 2.11, 30.97 ppm; 3.61 A): 1 out of 5 assignments used, quality = 1.00: H ALA 115 + QB GLU 114 OK 100 100 100 100 2.3-2.8 1282=98, 534/1277=62...(13) H GLY 128 - QB GLU 114 far 0 99 0 - 7.9-21.6 H GLY 121 - QB GLU 114 far 0 83 0 - 8.2-9.0 H VAL 104 - QB GLU 114 far 0 83 0 - 9.6-10.6 H GLN 91 - QB GLU 114 far 0 63 0 - 9.7-11.0 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 4 assignments used, quality = 0.97: H ALA 116 + QB GLU 114 OK 97 100 100 97 4.5-5.1 565/1282=92, 533/1292=49 H LEU 89 - QB GLU 114 far 0 100 0 - 8.2-9.4 H LEU 68 - QB GLU 414 far 0 99 0 - 9.2-12.0 H GLY 127 - QB GLU 114 far 0 92 0 - 10.0-21.8 Violated in 0 structures by 0.00 A. Peak 3861 from c13no.peaks (8.93, 2.11, 30.97 ppm; 4.35 A increased from 4.09 A): 1 out of 2 assignments used, quality = 0.87: H GLY 110 + QB GLU 114 OK 87 95 93 99 3.9-4.6 4.1/477=70, 537/3857=70...(7) H GLU 113 - QB GLU 114 far 5 100 5 - 4.3-5.0 Violated in 3 structures by 0.01 A. Peak 3862 from c13no.peaks (4.46, 2.27, 37.01 ppm; 5.43 A increased from 4.82 A): 1 out of 2 assignments used, quality = 1.00: HA PRO 109 + HG3 GLU 114 OK 100 100 100 100 3.9-5.4 473/2.5=98, 3867/1.8=95...(4) HA PRO 126 - QG GLU 354 far 0 64 0 - 8.3-16.6 Violated in 0 structures by 0.00 A. Peak 3863 from c13no.peaks (7.45, 2.27, 37.01 ppm; 4.49 A): 0 out of 1 assignment used, quality = 0.00: H SER 111 - HG3 GLU 114 far 2 100 3 - 4.4-5.9 Violated in 20 structures by 1.03 A. Peak 3864 from c13no.peaks (7.83, 2.26, 37.01 ppm; 3.81 A): 1 out of 3 assignments used, quality = 0.91: H GLU 114 + HG3 GLU 114 OK 91 99 93 100 1.9-4.1 1277/2.5=82, 1276/1.8=79...(8) H ARG 123 - QG GLU 354 far 0 60 0 - 6.3-11.4 H LEU 118 - HG3 GLU 114 far 0 99 0 - 6.5-7.3 Violated in 1 structures by 0.02 A. Peak 3865 from c13no.peaks (7.95, 2.26, 37.01 ppm; 4.83 A increased from 4.29 A): 1 out of 7 assignments used, quality = 0.87: H ALA 115 + HG3 GLU 114 OK 87 99 88 100 3.9-5.1 1282/2.5=97, 534/3864=84...(8) H GLY 128 - QG GLU 354 far 0 99 0 - 5.2-18.8 H GLY 121 - QG GLU 354 far 0 83 0 - 8.9-13.4 H GLY 128 - HG3 GLU 114 far 0 98 0 - 9.0-25.6 H VAL 104 - QG GLU 354 far 0 83 0 - 9.4-14.5 H GLY 121 - HG3 GLU 114 far 0 81 0 - 9.7-11.4 H GLY 128 - QG GLU 54 far 0 99 0 - 9.9-24.0 Violated in 1 structures by 0.01 A. Peak 3866 from c13no.peaks (8.93, 2.26, 37.01 ppm; 5.28 A increased from 4.70 A): 1 out of 2 assignments used, quality = 0.86: H GLU 113 + HG3 GLU 114 OK 86 99 88 99 3.9-6.3 536/3864=85, 564/3865=60...(4) H GLY 110 - HG3 GLU 114 far 0 93 0 - 6.1-7.1 Violated in 2 structures by 0.07 A. Peak 3867 from c13no.peaks (4.46, 2.39, 37.01 ppm; 4.66 A): 1 out of 1 assignment used, quality = 0.97: HA PRO 109 + HG2 GLU 114 OK 97 100 98 100 3.5-4.6 473/2.5=88, ~477=65...(6) Violated in 0 structures by 0.00 A. Peak 3868 from c13no.peaks (7.45, 2.39, 37.01 ppm; 4.88 A increased from 4.59 A): 1 out of 1 assignment used, quality = 1.00: H SER 111 + HG2 GLU 114 OK 100 100 100 100 3.5-4.7 1259=100, 3857/2.5=93...(6) Violated in 0 structures by 0.00 A. Peak 3869 from c13no.peaks (7.84, 2.39, 37.01 ppm; 3.51 A): 1 out of 3 assignments used, quality = 0.94: H GLU 114 + HG2 GLU 114 OK 94 95 100 100 2.0-3.5 1277/2.5=69, 1276=67...(9) H LEU 118 - HG2 GLU 114 far 0 98 0 - 7.4-7.9 HE21 GLN 71 - HG2 GLU 414 far 0 81 0 - 9.0-13.8 Violated in 0 structures by 0.00 A. Peak 3870 from c13no.peaks (7.95, 2.39, 37.01 ppm; 5.03 A increased from 4.23 A): 1 out of 2 assignments used, quality = 1.00: H ALA 115 + HG2 GLU 114 OK 100 100 100 100 3.5-4.8 1282/2.5=99, 1281=92...(11) H GLY 128 - HG2 GLU 114 far 0 99 0 - 9.6-26.4 Violated in 0 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 2 assignments used, quality = 0.70: H GLU 113 + HG2 GLU 114 OK 52 95 55 100 3.9-5.8 536/3869=84, 3866/1.8=81...(4) H GLY 110 + HG2 GLU 114 OK 38 76 50 100 5.5-5.7 3861/2.5=87, 3.6/3867=76...(6) 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 3 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 far 0 100 0 - 4.4-4.8 H ARG 123 - HA TYR 352 far 0 34 0 - 8.1-11.4 Violated in 0 structures by 0.00 A. Peak 3873 from c13no.peaks (7.94, 4.09, 59.29 ppm; 3.94 A): 1 out of 4 assignments used, quality = 0.97: H ALA 115 + HA GLU 114 OK 97 97 100 100 3.5-3.6 3.6=100 H GLY 128 - HA GLU 114 far 0 100 0 - 7.2-23.2 H GLY 121 - HA GLU 114 far 0 60 0 - 7.8-8.6 H GLY 121 - HA TYR 352 far 0 34 0 - 8.0-10.5 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 4 assignments used, quality = 0.00: H ALA 116 - HA GLU 114 far 0 100 0 - 4.2-4.8 H GLN 59 - HA TYR 52 far 0 58 0 - 7.0-7.7 H GLN 59 - HA TYR 352 far 0 58 0 - 7.2-9.7 H LEU 68 - HA GLU 414 far 0 99 0 - 8.4-11.9 Violated in 20 structures by 0.89 A. Peak 3875 from c13no.peaks (8.94, 4.09, 59.29 ppm; 5.48 A increased from 4.39 A): 1 out of 2 assignments used, quality = 0.94: H GLU 113 + HA GLU 114 OK 94 95 100 100 5.1-5.4 536/3.0=92, 564/3.6=76...(5) H GLY 110 - HA GLU 114 far 0 76 0 - 6.9-7.6 Violated in 0 structures by 0.00 A. Peak 3876 from c13no.peaks (0.90, 2.27, 37.01 ppm; 3.60 A): 0 out of 11 assignments used, quality = 0.00: QG2 ILE 100 - QG GLU 354 far 15 98 15 - 2.6-7.9 QD1 ILE 100 - QG GLU 354 poor 13 66 55 35 2.3-6.1 2729/4028=25, 8117=13 QD2 LEU 118 - HG3 GLU 114 far 0 98 0 - 4.1-5.5 HB3 LEU 96 - QG GLU 354 far 0 92 0 - 5.0-7.9 QD1 LEU 118 - HG3 GLU 114 far 0 68 0 - 5.4-6.5 QD1 ILE 100 - QG GLU 54 far 0 66 0 - 6.4-8.8 QG2 ILE 100 - QG GLU 54 far 0 98 0 - 7.8-11.2 QG1 VAL 88 - HG3 GLU 114 far 0 100 0 - 8.2-10.8 HB3 LEU 96 - QG GLU 54 far 0 92 0 - 8.2-10.4 QD1 LEU 93 - HG3 GLU 114 far 0 60 0 - 8.3-9.8 QD2 LEU 86 - HG3 GLU 114 far 0 90 0 - 8.6-10.7 Violated in 13 structures by 0.49 A. Peak 3877 from c13no.peaks (2.39, 2.27, 37.01 ppm; 2.49 A): 1 out of 8 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 67 - HG3 GLU 414 far 0 83 0 - 5.6-9.2 HB2 PRO 58 - QG GLU 354 far 0 99 0 - 7.8-10.8 HG2 GLU 60 - HG3 GLU 414 far 0 96 0 - 8.2-11.0 HG2 GLU 85 - HG3 GLU 114 far 0 100 0 - 9.1-12.4 HB2 PRO 58 - QG GLU 54 far 0 99 0 - 9.8-11.2 HG2 GLN 101 - QG GLU 354 far 0 81 0 - 9.8-13.5 HB2 PRO 98 - QG GLU 354 far 0 99 0 - 9.9-13.7 Violated in 0 structures by 0.00 A. Peak 3878 from c13no.peaks (2.27, 2.39, 37.01 ppm; 2.40 A): 1 out of 6 assignments used, quality = 1.00: HG3 GLU 114 + HG2 GLU 114 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLN 64 - HG2 GLU 414 far 0 96 0 - 6.2-10.3 HB2 LEU 89 - HG2 GLU 114 far 0 100 0 - 6.5-9.0 QB GLN 107 - HG2 GLU 114 far 0 63 0 - 7.1-8.5 HG3 GLU 67 - HG2 GLU 414 far 0 89 0 - 7.3-11.0 HG3 GLU 85 - HG2 GLU 114 far 0 96 0 - 7.6-11.7 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 5 assignments used, quality = 0.00: QD2 LEU 118 - HG2 GLU 114 far 0 98 0 - 5.1-5.8 QD1 LEU 118 - HG2 GLU 114 far 0 68 0 - 5.6-6.3 QD2 LEU 86 - HG2 GLU 114 far 0 90 0 - 7.8-9.4 QD1 LEU 93 - HG2 GLU 114 far 0 60 0 - 8.0-9.1 QG1 VAL 88 - HG2 GLU 114 far 0 100 0 - 8.3-10.1 Violated in 20 structures by 1.13 A. Peak 3880 from c13no.peaks (0.90, 2.11, 30.97 ppm; 4.25 A): 2 out of 6 assignments used, quality = 0.97: QD2 LEU 118 + QB GLU 114 OK 91 98 100 93 2.8-3.3 3882/2.5=50, 3932=40...(6) QD1 LEU 118 + QB GLU 114 OK 68 68 100 100 3.3-3.9 3689/477=88, ~3882=45...(9) QD1 LEU 93 - QB GLU 114 far 0 60 0 - 5.9-6.9 QD2 LEU 86 - QB GLU 114 far 0 90 0 - 7.5-9.0 QG1 VAL 88 - QB GLU 114 far 0 100 0 - 7.7-8.6 QG2 ILE 100 - QB GLU 114 far 0 99 0 - 9.7-12.4 Violated in 0 structures by 0.00 A. Peak 3881 from c13no.peaks (1.10, 4.09, 59.29 ppm; 4.19 A): 0 out of 4 assignments used, quality = 0.00: QG1 VAL 119 - HA GLU 114 far 0 98 0 - 6.5-7.8 QG1 VAL 119 - HA TYR 352 far 0 65 0 - 7.7-9.5 QG2 VAL 88 - HA GLU 414 far 0 98 0 - 9.7-12.8 QG1 VAL 119 - HA TYR 52 far 0 65 0 - 9.9-10.8 Violated in 20 structures by 2.40 A. Peak 3882 from c13no.peaks (0.89, 4.09, 59.29 ppm; 4.03 A): 1 out of 12 assignments used, quality = 0.48: QD2 LEU 118 + HA GLU 114 OK 48 63 100 77 3.4-3.8 1278/3.0=35, 1297/577=30...(5) QD1 ILE 100 - HA TYR 352 far 0 66 0 - 6.0-8.0 QQG VAL 104 - HA GLU 114 far 0 92 0 - 6.1-6.6 QG2 ILE 100 - HA TYR 352 far 0 60 0 - 7.0-9.0 QD1 ILE 100 - HA TYR 52 far 0 66 0 - 7.8-8.7 QD1 LEU 122 - HA GLU 114 far 0 87 0 - 8.1-8.9 QD2 LEU 122 - HA GLU 114 far 0 85 0 - 8.6-11.1 QD2 LEU 122 - HA TYR 352 far 0 52 0 - 8.9-13.7 QG1 VAL 88 - HA GLU 114 far 0 83 0 - 9.2-9.8 QQG VAL 104 - HA TYR 352 far 0 58 0 - 9.4-10.8 QD1 LEU 122 - HA TYR 352 far 0 53 0 - 9.5-12.3 QG2 ILE 100 - HA GLU 114 far 0 95 0 - 10.0-13.2 Violated in 0 structures by 0.00 A. Peak 3883 from c13no.peaks (1.10, 3.92, 55.56 ppm; 3.73 A): 1 out of 3 assignments used, quality = 0.98: QG1 VAL 119 + HA ALA 116 OK 98 98 100 100 1.8-3.6 3959=96, 2.1/1759=58...(8) QG1 VAL 119 - HA ALA 115 far 0 92 0 - 3.9-4.9 QG2 VAL 88 - HA ALA 115 far 0 92 0 - 9.7-11.1 Violated in 0 structures by 0.00 A. Peak 3884 from c13no.peaks (0.90, 3.92, 55.56 ppm; 3.36 A): 1 out of 15 assignments used, quality = 0.58: QD1 LEU 118 + HA ALA 115 OK 58 61 100 96 2.0-2.7 3942=56, 2.1/3888=49...(11) QD2 LEU 118 - HA ALA 115 far 0 92 0 - 3.5-4.0 QD1 LEU 93 - HA ALA 115 far 0 53 0 - 3.6-5.1 QD1 LEU 118 - HA ALA 116 far 0 68 0 - 5.4-6.0 QD2 LEU 118 - HA ALA 116 far 0 98 0 - 5.5-5.9 QG2 ILE 100 - HA ALA 116 far 0 99 0 - 5.5-9.0 QD1 LEU 93 - HA ALA 116 far 0 60 0 - 6.1-7.5 QD1 ILE 100 - HA ALA 116 far 0 68 0 - 6.3-8.1 HB3 LEU 96 - HA ALA 116 far 0 93 0 - 6.6-8.6 QG1 VAL 88 - HA ALA 115 far 0 95 0 - 8.0-8.8 QG1 VAL 88 - HA ALA 116 far 0 100 0 - 8.2-8.9 QG2 ILE 100 - HA ALA 115 far 0 94 0 - 8.4-10.8 QD1 ILE 100 - HA ALA 115 far 0 61 0 - 9.2-10.5 QD2 LEU 86 - HA ALA 115 far 0 82 0 - 9.3-10.8 QG1 VAL 88 - HA ALA 416 far 0 100 0 - 9.4-11.7 Violated in 0 structures by 0.00 A. Peak 3885 from c13no.peaks (0.50, 3.92, 55.56 ppm; 4.63 A): 0 out of 4 assignments used, quality = 0.00: QD1 LEU 62 - HA ALA 116 far 0 92 0 - 5.8-6.8 QD1 LEU 62 - HA ALA 416 far 0 92 0 - 7.2-9.5 QD1 LEU 62 - HA ALA 115 far 0 84 0 - 7.3-8.3 QD1 LEU 62 - HA ALA 415 far 0 84 0 - 9.6-10.9 Violated in 20 structures by 1.18 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 416 far 0 97 0 - 7.0-9.2 QD2 LEU 62 - HA ALA 116 far 0 97 0 - 8.0-9.1 QD2 LEU 62 - HA ALA 115 far 0 89 0 - 8.8-10.3 QD2 LEU 62 - HA ALA 415 far 0 89 0 - 9.0-10.2 Violated in 20 structures by 1.77 A. Peak 3887 from c13no.peaks (1.76, 3.94, 55.53 ppm; 4.01 A): 1 out of 11 assignments used, quality = 0.98: HG3 PRO 109 + HA ALA 115 OK 98 98 100 100 1.8-2.4 1682/2.1=62, ~1685=55...(16) HG LEU 89 - HA ALA 115 far 0 68 0 - 5.4-7.8 HG3 PRO 109 - HA ALA 116 far 0 92 0 - 6.3-7.0 HB2 LEU 62 - HA ALA 116 far 0 94 0 - 7.6-8.6 HG3 ARG 123 - HA ALA 116 far 0 94 0 - 7.8-11.0 HB2 ARG 108 - HA ALA 115 far 0 99 0 - 8.0-9.1 HB2 LEU 62 - HA ALA 416 far 0 94 0 - 8.2-10.7 HG LEU 89 - HA ALA 116 far 0 61 0 - 8.3-10.9 HB2 LEU 62 - HA ALA 115 far 0 100 0 - 9.3-10.5 HG3 ARG 103 - HA ALA 115 far 0 93 0 - 9.4-12.4 HG3 ARG 103 - HA ALA 116 far 0 86 0 - 9.7-12.6 Violated in 0 structures by 0.00 A. Peak 3888 from c13no.peaks (1.92, 3.94, 55.53 ppm; 3.81 A): 1 out of 15 assignments used, quality = 0.91: HG LEU 118 + HA ALA 115 OK 91 92 100 99 1.9-2.8 2.1/3942=79, 2.1/3937=59...(9) HG LEU 118 - HA ALA 116 far 0 84 0 - 4.7-5.4 HB2 LEU 93 - HA ALA 115 far 0 97 0 - 5.6-7.4 HB3 PRO 112 - HA ALA 116 far 0 89 0 - 6.8-8.7 HG LEU 122 - HA ALA 116 far 0 84 0 - 6.9-9.1 HB2 LEU 93 - HA ALA 116 far 0 89 0 - 7.0-8.6 QB ALA 61 - HA ALA 416 far 0 61 0 - 7.2-8.7 HB3 PRO 112 - HA ALA 115 far 0 97 0 - 7.3-7.8 HG LEU 122 - HA ALA 115 far 0 92 0 - 7.4-9.4 HB3 GLU 113 - HA ALA 115 far 0 100 0 - 7.7-8.4 HB3 GLU 113 - HA ALA 116 far 0 95 0 - 7.8-8.8 QB ALA 61 - HA ALA 116 far 0 61 0 - 8.6-10.1 HB3 ARG 103 - HA ALA 115 far 0 100 0 - 9.2-11.8 HB3 ARG 103 - HA ALA 116 far 0 95 0 - 9.4-11.8 HB2 LEU 65 - HA ALA 416 far 0 58 0 - 10.0-14.8 Violated in 0 structures by 0.00 A. Peak 3889 from c13no.peaks (2.09, 3.94, 55.53 ppm; 3.89 A increased from 3.45 A): 2 out of 13 assignments used, quality = 0.97: HG2 PRO 109 + HA ALA 115 OK 89 92 98 100 3.2-3.9 1.8/3887=71, ~1683=44...(14) QB GLU 114 + HA ALA 115 OK 73 76 100 96 3.7-3.9 1282/3.0=67, ~1689=27...(9) QB GLN 59 - HA ALA 116 far 0 77 0 - 5.6-6.4 HB2 PRO 112 - HA ALA 116 far 0 93 0 - 6.2-8.2 QB GLU 114 - HA ALA 116 far 0 68 0 - 6.7-7.0 QB GLN 59 - HA ALA 416 far 0 77 0 - 6.7-8.1 HB3 PRO 58 - HA ALA 116 far 0 82 0 - 6.8-7.4 HB2 PRO 112 - HA ALA 115 far 0 99 0 - 7.3-7.8 HG2 PRO 109 - HA ALA 116 far 0 84 0 - 7.7-8.2 QB GLN 105 - HA ALA 115 far 0 100 0 - 8.3-9.1 QB GLN 59 - HA ALA 115 far 0 85 0 - 8.4-9.4 QG PRO 126 - HA ALA 116 far 0 68 0 - 9.6-17.8 QB GLN 105 - HA ALA 116 far 0 95 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 3890 from c13no.peaks (2.26, 3.92, 55.56 ppm; 3.62 A): 0 out of 11 assignments used, quality = 0.00: HB VAL 119 - HA ALA 116 far 2 98 3 - 2.5-5.2 HB VAL 119 - HA ALA 115 far 0 92 0 - 5.4-8.0 HG2 PRO 58 - HA ALA 116 far 0 100 0 - 5.8-6.5 HB2 LEU 89 - HA ALA 115 far 0 94 0 - 5.8-8.1 HG3 GLU 114 - HA ALA 115 far 0 92 0 - 6.1-6.5 HB2 LEU 89 - HA ALA 116 far 0 100 0 - 7.6-10.4 HB2 GLN 64 - HA ALA 416 far 0 78 0 - 7.6-11.3 HG3 GLU 114 - HA ALA 116 far 0 98 0 - 8.6-9.4 HG2 PRO 58 - HA ALA 416 far 0 100 0 - 8.6-10.4 QG GLU 54 - HA ALA 416 far 0 100 0 - 9.7-13.6 HB2 GLN 64 - HA ALA 415 far 0 70 0 - 9.9-12.0 Violated in 20 structures by 0.75 A. Peak 3892 from c13no.peaks (6.90, 3.92, 55.56 ppm; 4.03 A increased from 3.80 A): 2 out of 9 assignments used, quality = 1.00: HE22 GLN 59 + HA ALA 116 OK 96 97 100 98 2.9-4.0 856/2.1=69, 1.7/844=55...(7) HZ PHE 92 + HA ALA 116 OK 96 96 100 100 2.0-3.9 117=93, 176/2.1=72...(8) QD PHE 92 - HA ALA 116 far 9 93 10 - 4.0-4.7 QD PHE 92 - HA ALA 115 far 0 86 0 - 4.8-5.6 HZ PHE 92 - HA ALA 115 far 0 88 0 - 5.8-7.1 HE22 GLN 107 - HA ALA 115 far 0 95 0 - 6.3-8.3 HE22 GLN 59 - HA ALA 115 far 0 91 0 - 7.2-8.2 HE22 GLN 107 - HA ALA 116 far 0 100 0 - 8.6-10.6 H PHE 50 - HA ALA 416 far 0 98 0 - 9.6-14.7 Violated in 0 structures by 0.00 A. Peak 3893 from c13no.peaks (7.03, 3.92, 55.56 ppm; 4.21 A): 1 out of 5 assignments used, quality = 0.83: QE PHE 92 + HA ALA 116 OK 83 83 100 100 1.9-2.7 2.2/117=76, 1657/2.1=71...(12) QE PHE 92 - HA ALA 115 far 0 75 0 - 4.7-5.6 QD PHE 50 - HA ALA 416 far 0 100 0 - 5.8-9.5 QD PHE 50 - HA ALA 116 far 0 100 0 - 9.6-11.4 QE PHE 92 - HA ALA 416 far 0 83 0 - 9.9-11.2 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 7 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 3.5-3.6 3.6=100 H GLN 59 - HA ALA 116 far 0 89 0 - 6.0-7.1 H GLN 101 - HA ALA 116 far 0 97 0 - 8.0-10.0 H GLN 59 - HA ALA 416 far 0 89 0 - 8.1-9.1 H LEU 89 - HA ALA 115 far 0 95 0 - 8.9-9.8 H GLN 59 - HA ALA 115 far 0 81 0 - 10.0-10.8 Violated in 0 structures by 0.00 A. Peak 3895 from c13no.peaks (7.82, 3.94, 55.53 ppm; 4.19 A increased from 3.94 A): 2 out of 6 assignments used, quality = 0.99: H LEU 118 + HA ALA 115 OK 91 97 100 94 3.2-4.1 1305/3937=53, 586=51...(5) H LEU 118 + HA ALA 116 OK 87 89 100 98 3.7-4.1 531/584=71, 574/3.6=67...(5) H GLU 114 - HA ALA 115 far 0 99 0 - 5.0-5.2 H GLU 114 - HA ALA 116 far 0 93 0 - 6.8-7.3 H ARG 123 - HA ALA 116 far 0 79 0 - 8.0-9.5 H ARG 123 - HA ALA 115 far 0 87 0 - 9.8-11.8 Violated in 0 structures by 0.00 A. Peak 3896 from c13no.peaks (7.96, 3.94, 55.53 ppm; 3.57 A): 1 out of 8 assignments used, quality = 0.98: H ALA 115 + HA ALA 115 OK 98 98 100 100 2.7-2.8 3.0=100 H ALA 115 - HA ALA 116 far 0 92 0 - 5.4-5.5 H GLY 121 - HA ALA 116 far 0 91 0 - 5.9-6.8 H VAL 104 - HA ALA 115 far 0 97 0 - 6.9-8.1 H VAL 104 - HA ALA 116 far 0 91 0 - 7.1-9.0 H GLY 121 - HA ALA 115 far 0 97 0 - 7.4-8.6 H GLY 128 - HA ALA 116 far 0 82 0 - 8.8-21.6 H GLY 128 - HA ALA 115 far 0 90 0 - 9.2-21.7 Violated in 0 structures by 0.00 A. Peak 3897 from c13no.peaks (1.26, 4.24, 55.12 ppm; 4.14 A): 1 out of 5 assignments used, quality = 0.93: QB ALA 116 + HA ALA 117 OK 93 96 100 97 3.6-3.8 1294/2.9=78, 5.0=58...(5) QG2 THR 56 - HA GLU 53 far 0 70 0 - 4.4-5.4 QG2 THR 56 - HA ALA 417 far 0 73 0 - 5.2-7.0 QB ALA 116 - HA GLU 353 far 0 93 0 - 9.4-11.7 QG2 THR 56 - HA GLU 353 far 0 70 0 - 9.8-12.9 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 12 assignments used, quality = 0.98: HB2 GLU 53 + HA GLU 53 OK 98 98 100 100 2.6-3.0 3.0=100 HB3 GLU 60 - HA ALA 417 far 0 63 0 - 5.7-7.8 QB ARG 123 - HA GLU 353 far 0 98 0 - 6.7-9.6 QB ARG 123 - HA ALA 117 far 0 100 0 - 7.0-8.9 HB VAL 104 - HA ALA 117 far 0 97 0 - 7.2-8.6 HB2 PRO 109 - HA ALA 117 far 0 93 0 - 7.3-8.5 HB3 GLU 60 - HA GLU 53 far 0 60 0 - 8.4-10.2 HB3 PRO 98 - HA GLU 53 far 0 93 0 - 9.4-11.9 HB3 PRO 126 - HA ALA 117 far 0 100 0 - 9.4-19.5 HB3 GLN 101 - HA GLU 53 far 0 65 0 - 9.5-11.4 HB2 ARG 103 - HA ALA 117 far 0 85 0 - 9.5-11.7 HG LEU 93 - HA ALA 117 far 0 83 0 - 9.7-11.3 Violated in 0 structures by 0.00 A. Peak 3899 from c13no.peaks (2.75, 4.24, 55.12 ppm; 4.61 A increased from 3.69 A): 1 out of 3 assignments used, quality = 0.60: HB3 ASP 120 + HA ALA 117 OK 60 60 100 100 2.8-4.6 1.8/3900=97, 4.1/3905=59...(5) HG2 GLN 64 - HA ALA 417 far 0 78 0 - 4.8-8.2 HB3 ASP 120 - HA GLU 353 far 0 57 0 - 8.1-11.3 Violated in 1 structures by 0.00 A. Peak 3900 from c13no.peaks (2.80, 4.24, 55.12 ppm; 3.57 A): 1 out of 5 assignments used, quality = 0.99: HB2 ASP 120 + HA ALA 117 OK 99 100 100 99 2.6-3.4 1492=90, 1.8/1485=69...(5) QB TYR 52 - HA GLU 53 far 0 79 0 - 4.7-5.2 QB TYR 52 - HA ALA 417 far 0 83 0 - 8.1-9.7 QB TYR 52 - HA GLU 353 far 0 79 0 - 9.2-11.2 HB2 ASP 120 - HA GLU 353 far 0 99 0 - 9.5-12.3 Violated in 0 structures by 0.00 A. Peak 3901 from c13no.peaks (2.74, 1.52, 18.31 ppm; 4.16 A): 1 out of 5 assignments used, quality = 0.48: HG2 GLN 64 + QB ALA 63 OK 48 54 100 89 3.5-4.0 2339/3.5=60, 895/2.9=42...(5) HB3 ASP 120 - QB ALA 117 far 4 78 5 - 4.2-5.9 HG2 GLN 64 - QB ALA 417 far 0 92 0 - 4.6-6.5 HB3 ASP 120 - QB ALA 363 far 0 43 0 - 6.4-9.5 HG2 GLN 64 - QB ALA 363 far 0 54 0 - 9.8-10.6 Violated in 1 structures by 0.00 A. Peak 3902 from c13no.peaks (7.76, 4.24, 55.12 ppm; 3.34 A): 1 out of 2 assignments used, quality = 1.00: H ALA 117 + HA ALA 117 OK 100 100 100 100 2.7-2.9 2.9=100 H ALA 61 - HA ALA 417 far 0 71 0 - 7.5-8.8 Violated in 0 structures by 0.00 A. Peak 3903 from c13no.peaks (7.87, 4.24, 55.12 ppm; 3.90 A): 0 out of 0 assignments used, quality = 0.00: Peak 3904 from c13no.peaks (7.87, 1.52, 18.31 ppm; 2.96 A): 0 out of 4 assignments used, quality = 0.00: H GLU 85 - QB ALA 363 far 0 64 0 - 8.0-10.9 HE21 GLN 71 - QB ALA 417 far 0 99 0 - 8.1-11.7 HE21 GLN 71 - QB ALA 63 far 0 61 0 - 9.0-10.4 H GLU 85 - QB ALA 63 far 0 64 0 - 9.6-11.0 Violated in 20 structures by 5.04 A. Peak 3905 from c13no.peaks (8.40, 4.23, 55.13 ppm; 3.94 A increased from 3.32 A): 1 out of 4 assignments used, quality = 0.88: H ASP 120 + HA ALA 117 OK 88 96 98 94 3.4-3.9 625=63, 1494/1485=61 H ALA 55 - HA GLU 53 far 0 100 0 - 5.0-5.7 H ALA 55 - HA GLU 353 far 0 100 0 - 8.2-12.1 H ALA 55 - HA ALA 417 far 0 98 0 - 8.8-13.5 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 = 0.93: H VAL 104 + HB2 LEU 118 OK 82 87 95 100 4.2-5.6 2.8/3595=84, ~3593=80...(7) H GLY 121 + HB2 LEU 118 OK 58 87 70 96 5.0-5.7 1857/3.0=91, 3909/1.8=34 H ALA 115 - HB2 LEU 118 far 12 100 13 - 5.4-6.6 H GLY 128 - HB2 LEU 118 far 0 99 0 - 7.8-18.1 Violated in 0 structures by 0.00 A. Peak 3908 from c13no.peaks (7.86, 1.47, 43.00 ppm; 4.01 A): 0 out of 4 assignments used, quality = 0.00: Violated in 20 structures by 3.58 A. Peak 3909 from c13no.peaks (7.95, 1.47, 43.00 ppm; 5.50 A increased from 4.73 A): 2 out of 6 assignments used, quality = 0.89: H VAL 104 + HB3 LEU 118 OK 76 87 88 100 4.5-6.1 2.8/3593=91, 3.0/3586=82...(7) H GLY 121 + HB3 LEU 118 OK 55 87 65 97 5.0-5.7 1857/3.0=91...(4) H ARG 70 -?HB3 LEU 73 far 1 47 3 - 5.4-6.9 H ALA 115 - HB3 LEU 118 far 0 100 0 - 6.6-7.4 H GLY 128 - HB3 LEU 118 far 0 99 0 - 6.7-18.2 Violated in 0 structures by 0.00 A. Peak 3910 from c13no.peaks (4.30, 1.93, 26.98 ppm; 4.24 A): 0 out of 5 assignments used, quality = 0.00: HA ARG 108 - HG LEU 118 far 0 87 0 - 6.3-7.6 HB2 SER 111 - HG LEU 118 far 0 96 0 - 8.0-8.9 HA3 GLY 110 - HG LEU 118 far 0 89 0 - 8.4-9.3 HA LEU 122 - HG LEU 118 far 0 95 0 - 8.7-9.6 HA ALA 55 - HG LEU 418 far 0 87 0 - 9.9-14.9 Violated in 20 structures by 2.09 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 - 6.8-7.3 HE21 GLN 64 - HG LEU 418 far 0 100 0 - 6.9-9.0 Violated in 20 structures by 2.87 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 1.9-2.4 1305/2.1=74, 3921/2.1=62...(11) H GLU 114 - HG LEU 118 far 0 97 0 - 5.6-6.1 Violated in 0 structures by 0.00 A. Peak 3913 from c13no.peaks (7.96, 1.93, 26.98 ppm; 4.49 A): 1 out of 4 assignments used, quality = 0.98: H ALA 115 + HG LEU 118 OK 98 99 100 100 3.7-4.4 3.0/3888=70, 3922/2.1=64...(8) H GLY 121 - HG LEU 118 far 0 97 0 - 6.1-6.6 H VAL 104 - HG LEU 118 far 0 97 0 - 6.5-7.8 H GLY 128 - HG LEU 118 far 0 92 0 - 7.5-19.8 Violated in 0 structures by 0.00 A. Peak 3914 from c13no.peaks (6.90, 0.91, 23.43 ppm; 5.49 A increased from 4.62 A): 1 out of 5 assignments used, quality = 1.00: HE22 GLN 107 + QD2 LEU 118 OK 100 100 100 100 4.3-5.2 1.7/3915=98, 1244/2.1=96...(8) HE22 GLN 64 - QD2 LEU 418 far 0 60 0 - 5.6-7.2 QD PHE 92 - QD2 LEU 118 far 0 87 0 - 7.2-7.8 HZ PHE 92 - QD2 LEU 118 far 0 99 0 - 7.2-8.0 HE22 GLN 59 - QD2 LEU 118 far 0 93 0 - 8.0-9.1 Violated in 0 structures by 0.00 A. Peak 3915 from c13no.peaks (7.48, 0.91, 23.43 ppm; 4.43 A): 1 out of 3 assignments used, quality = 1.00: HE21 GLN 107 + QD2 LEU 118 OK 100 100 100 100 3.5-4.4 2.3/3934=76, 3.8/3933=63...(10) H GLN 107 - QD2 LEU 118 far 0 85 0 - 5.6-6.3 H SER 111 - QD2 LEU 118 far 0 65 0 - 6.0-6.8 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 2.3-2.6 1305=99, 3.0/887=69...(9) H GLU 114 - QD2 LEU 118 far 0 97 0 - 5.3-5.7 Violated in 0 structures by 0.00 A. Peak 3917 from c13no.peaks (7.96, 0.91, 23.43 ppm; 4.82 A increased from 4.06 A): 2 out of 4 assignments used, quality = 0.99: H ALA 115 + QD2 LEU 118 OK 99 99 100 100 4.5-4.8 3913/2.1=82, 3.0/3937=79...(11) H GLY 121 + QD2 LEU 118 OK 31 97 35 92 4.8-5.1 619/887=82, 1322=26...(4) H GLY 128 - QD2 LEU 118 far 5 92 5 - 4.8-17.0 H VAL 104 - QD2 LEU 118 far 0 97 0 - 6.3-7.4 Violated in 0 structures by 0.00 A. Peak 3919 from c13no.peaks (6.90, 0.93, 26.66 ppm; 5.09 A): 1 out of 5 assignments used, quality = 1.00: HE22 GLN 107 + QD1 LEU 118 OK 100 100 100 100 2.7-4.2 2.3/3618=98, 3.8/3935=83...(10) QD PHE 92 - QD1 LEU 118 far 0 87 0 - 5.9-7.0 HZ PHE 92 - QD1 LEU 118 far 0 99 0 - 7.0-8.3 HE22 GLN 64 - QD1 LEU 418 far 0 60 0 - 7.4-9.2 HE22 GLN 59 - QD1 LEU 118 far 0 93 0 - 7.9-9.0 Violated in 0 structures by 0.00 A. Peak 3920 from c13no.peaks (7.48, 0.93, 26.66 ppm; 4.61 A): 2 out of 3 assignments used, quality = 1.00: HE21 GLN 107 + QD1 LEU 118 OK 100 100 100 100 2.5-4.1 2.3/3618=94, 3915/2.1=78...(9) H GLN 107 + QD1 LEU 118 OK 84 85 100 99 3.6-4.0 3.3/3935=81, 4.3/3618=65...(9) H SER 111 - QD1 LEU 118 far 0 65 0 - 5.1-5.7 Violated in 0 structures by 0.00 A. Peak 3921 from c13no.peaks (7.84, 0.93, 26.66 ppm; 3.91 A increased from 3.68 A): 1 out of 2 assignments used, quality = 0.99: H LEU 118 + QD1 LEU 118 OK 99 99 100 100 3.6-3.9 1305/2.1=82, 3912/2.1=76...(10) H GLU 114 - QD1 LEU 118 far 0 97 0 - 5.7-6.2 Violated in 3 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): 1 out of 4 assignments used, quality = 0.90: H ALA 115 + QD1 LEU 118 OK 90 90 100 100 3.9-4.7 3.0/3942=90, 3913/2.1=80...(14) H VAL 104 - QD1 LEU 118 far 7 100 8 - 4.8-5.7 H GLY 121 - QD1 LEU 118 far 0 100 0 - 6.3-6.7 H GLY 128 - QD1 LEU 118 far 0 76 0 - 6.4-17.2 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 2 assignments used, quality = 0.00: H LEU 93 - QD1 LEU 118 far 0 100 0 - 6.6-7.5 H GLN 64 - QD1 LEU 418 far 0 100 0 - 9.1-11.0 Violated in 20 structures by 2.64 A. Peak 3924 from c13no.peaks (4.46, 0.93, 26.66 ppm; 4.12 A): 1 out of 2 assignments used, quality = 0.98: HA PRO 109 + QD1 LEU 118 OK 98 100 100 99 2.5-4.0 2.3/3689=60, 3.6/3940=60...(9) HA PRO 126 - QD1 LEU 118 far 0 83 0 - 7.7-16.6 Violated in 0 structures by 0.00 A. Peak 3925 from c13no.peaks (0.93, 1.93, 26.98 ppm; 2.58 A): 2 out of 4 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 - 4.8-6.2 QG1 VAL 88 - HG LEU 118 far 0 65 0 - 9.9-10.5 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 5 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 - 4.8-6.2 QG2 ILE 100 - HG LEU 118 far 0 90 0 - 7.4-10.3 QG1 VAL 88 - HG LEU 118 far 0 98 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 3927 from c13no.peaks (1.47, 1.93, 26.98 ppm; 3.64 A): 1 out of 1 assignment used, quality = 1.00: HB3 LEU 118 + HG LEU 118 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3928 from c13no.peaks (1.47, 0.93, 26.66 ppm; 3.25 A): 1 out of 2 assignments used, quality = 1.00: HB3 LEU 118 + QD1 LEU 118 OK 100 100 100 100 2.0-2.2 3.1=100 QB ALA 102 - QD1 LEU 118 far 0 81 0 - 7.9-8.5 Violated in 0 structures by 0.00 A. Peak 3929 from c13no.peaks (1.94, 0.91, 23.43 ppm; 2.79 A): 1 out of 8 assignments used, quality = 1.00: HG LEU 118 + QD2 LEU 118 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 122 - QD2 LEU 118 far 0 100 0 - 4.3-6.3 HB VAL 104 - QD2 LEU 118 far 0 65 0 - 4.6-5.5 HB3 ARG 103 - QD2 LEU 118 far 0 78 0 - 6.8-9.4 HB3 GLU 113 - QD2 LEU 118 far 0 83 0 - 7.1-8.0 HB3 GLU 125 - QD2 LEU 118 far 0 100 0 - 7.6-13.2 HB2 LEU 93 - QD2 LEU 118 far 0 99 0 - 8.2-9.2 QB ARG 46 - QD2 LEU 418 far 0 93 0 - 9.5-14.0 Violated in 0 structures by 0.00 A. Peak 3930 from c13no.peaks (1.94, 0.93, 26.66 ppm; 2.62 A): 1 out of 8 assignments used, quality = 1.00: HG LEU 118 + QD1 LEU 118 OK 100 100 100 100 2.1-2.1 2.1=100 HB VAL 104 - QD1 LEU 118 far 0 65 0 - 3.1-3.9 HG LEU 122 - QD1 LEU 118 far 0 100 0 - 4.7-6.5 HB2 LEU 93 - QD1 LEU 118 far 0 99 0 - 6.1-6.8 HB3 ARG 103 - QD1 LEU 118 far 0 78 0 - 6.2-8.3 HB3 GLU 113 - QD1 LEU 118 far 0 83 0 - 8.2-9.1 HB3 GLU 125 - QD1 LEU 118 far 0 100 0 - 8.6-13.4 HB3 GLN 101 - QD1 LEU 118 far 0 96 0 - 8.7-9.4 Violated in 0 structures by 0.00 A. Peak 3931 from c13no.peaks (2.12, 0.93, 26.66 ppm; 3.01 A): 1 out of 10 assignments used, quality = 0.97: HB2 LEU 118 + QD1 LEU 118 OK 97 100 100 97 2.3-2.7 3.1=88, 1303/3921=30...(8) QB GLU 114 - QD1 LEU 118 far 0 99 0 - 3.3-3.9 HG2 PRO 109 - QD1 LEU 118 far 0 92 0 - 3.4-3.9 QB GLN 105 - QD1 LEU 118 far 0 68 0 - 6.0-6.6 QG GLU 90 - QD1 LEU 118 far 0 85 0 - 6.9-9.2 HB2 PRO 112 - QD1 LEU 118 far 0 76 0 - 8.4-9.3 HB3 GLN 64 - QD1 LEU 418 far 0 83 0 - 8.6-10.8 QB GLU 67 - QD1 LEU 418 far 0 100 0 - 9.0-13.0 QB GLN 59 - QD1 LEU 118 far 0 97 0 - 9.2-10.1 HB2 GLU 60 - QD1 LEU 418 far 0 100 0 - 9.3-10.5 Violated in 0 structures by 0.00 A. Peak 3932 from c13no.peaks (2.13, 0.91, 23.43 ppm; 3.31 A): 2 out of 9 assignments used, quality = 1.00: HB2 LEU 118 + QD2 LEU 118 OK 99 99 100 100 3.1-3.2 3.1=100 QB GLU 114 + QD2 LEU 118 OK 74 95 100 78 2.8-3.3 2.5/3882=28, 3880=25...(7) HG2 PRO 109 - QD2 LEU 118 far 0 81 0 - 5.4-5.7 HB3 GLN 64 - QD2 LEU 418 far 0 93 0 - 7.0-9.3 QB GLU 67 - QD2 LEU 418 far 0 100 0 - 7.9-11.8 HB2 GLU 60 - QD2 LEU 418 far 0 100 0 - 8.4-9.8 QG GLU 90 - QD2 LEU 118 far 0 95 0 - 8.8-11.3 HB2 PRO 112 - QD2 LEU 118 far 0 60 0 - 8.9-9.4 QB GLN 59 - QD2 LEU 118 far 0 89 0 - 9.6-10.1 Violated in 0 structures by 0.00 A. Peak 3933 from c13no.peaks (2.30, 0.91, 23.43 ppm; 3.75 A increased from 3.53 A): 1 out of 4 assignments used, quality = 0.97: QB GLN 107 + QD2 LEU 118 OK 97 100 98 99 3.3-3.6 3935/2.1=78, 2.1/3934=59...(8) QG GLU 125 - QD2 LEU 118 far 0 100 0 - 6.6-13.5 HB2 PRO 126 - QD2 LEU 118 far 0 97 0 - 7.5-17.2 HB2 GLN 64 - QD2 LEU 418 far 0 85 0 - 8.2-10.4 Violated in 0 structures by 0.00 A. Peak 3934 from c13no.peaks (2.44, 0.91, 23.43 ppm; 4.18 A increased from 3.71 A): 1 out of 3 assignments used, quality = 1.00: QG GLN 107 + QD2 LEU 118 OK 100 100 100 100 2.3-4.1 3618/2.1=91, 2.1/3933=82...(10) HG2 GLU 113 - QD2 LEU 118 far 0 65 0 - 7.5-9.4 HG3 GLN 59 - QD2 LEU 118 far 0 97 0 - 9.1-9.8 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 4 assignments used, quality = 0.98: QB GLN 107 + QD1 LEU 118 OK 98 100 100 98 1.7-2.0 2.1/3618=68, 3933/2.1=57...(9) QG GLU 125 - QD1 LEU 118 far 0 100 0 - 7.3-13.5 HB2 PRO 126 - QD1 LEU 118 far 0 97 0 - 8.7-18.1 HB2 GLN 64 - QD1 LEU 418 far 0 85 0 - 9.9-12.0 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 3 assignments used, quality = 1.00: QG GLN 107 + QD1 LEU 118 OK 100 100 100 100 1.7-3.3 3618=99, 2.1/3935=76...(13) HG2 GLU 113 - QD1 LEU 118 far 0 65 0 - 7.9-10.1 HG3 GLN 59 - QD1 LEU 118 far 0 97 0 - 9.2-9.8 Violated in 0 structures by 0.00 A. Peak 3937 from c13no.peaks (3.95, 0.91, 23.43 ppm; 4.06 A increased from 3.83 A): 1 out of 8 assignments used, quality = 0.93: HA ALA 115 + QD2 LEU 118 OK 93 93 100 99 3.5-4.0 3942/2.1=86, 3888/2.1=72...(9) QA GLY 127 - QD2 LEU 118 far 2 89 3 - 3.8-16.8 QA GLY 121 - QD2 LEU 118 far 0 68 0 - 4.7-5.4 HA ALA 116 - QD2 LEU 118 far 0 68 0 - 5.5-5.9 QA GLY 106 - QD2 LEU 118 far 0 100 0 - 6.7-7.7 HA GLN 105 - QD2 LEU 118 far 0 76 0 - 7.3-8.2 HA PRO 112 - QD2 LEU 118 far 0 60 0 - 7.4-7.8 HA LEU 89 - QD2 LEU 118 far 0 92 0 - 9.0-9.5 Violated in 0 structures by 0.00 A. Peak 3938 from c13no.peaks (3.81, 0.91, 23.43 ppm; 3.96 A): 0 out of 6 assignments used, quality = 0.00: HA VAL 104 - QD2 LEU 118 far 0 89 0 - 4.3-5.4 QA GLY 128 - QD2 LEU 118 far 0 73 0 - 5.2-15.2 HA GLU 113 - QD2 LEU 118 far 0 90 0 - 7.0-7.3 HA2 GLY 110 - QD2 LEU 118 far 0 100 0 - 7.0-8.4 HD2 PRO 126 - QD2 LEU 118 far 0 99 0 - 8.1-15.2 HD3 PRO 112 - QD2 LEU 118 far 0 99 0 - 9.5-9.7 Violated in 20 structures by 0.68 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 = 0.75: HD2 PRO 109 + QD2 LEU 118 OK 75 76 100 99 4.2-4.4 3940/2.1=93, ~3689=57...(5) Violated in 0 structures by 0.00 A. Peak 3940 from c13no.peaks (3.64, 0.93, 26.66 ppm; 3.66 A): 1 out of 1 assignment used, quality = 0.74: HD2 PRO 109 + QD1 LEU 118 OK 74 76 100 98 1.9-2.4 3939/2.1=46, 3.0/3689=45...(10) Violated in 0 structures by 0.00 A. Peak 3941 from c13no.peaks (3.79, 0.93, 26.66 ppm; 3.70 A): 1 out of 5 assignments used, quality = 0.91: HA VAL 104 + QD1 LEU 118 OK 91 99 100 92 2.5-3.7 3588/3618=38...(10) HA2 GLY 110 - QD1 LEU 118 far 0 63 0 - 6.3-7.1 HA GLU 113 - QD1 LEU 118 far 0 99 0 - 7.7-8.2 HD3 PRO 112 - QD1 LEU 118 far 0 92 0 - 8.4-9.1 HA3 GLY 94 - QD1 LEU 118 far 0 100 0 - 9.0-10.1 Violated in 1 structures by 0.00 A. Peak 3942 from c13no.peaks (3.94, 0.93, 26.66 ppm; 3.33 A): 1 out of 7 assignments used, quality = 0.96: HA ALA 115 + QD1 LEU 118 OK 96 99 100 97 2.0-2.7 3884=55, 3888/2.1=53...(11) HA GLN 105 - QD1 LEU 118 far 0 60 0 - 4.8-5.7 QA GLY 106 - QD1 LEU 118 far 0 99 0 - 5.3-5.9 HA ALA 116 - QD1 LEU 118 far 0 83 0 - 5.4-6.0 QA GLY 127 - QD1 LEU 118 far 0 76 0 - 5.4-17.1 HA LEU 89 - QD1 LEU 118 far 0 98 0 - 7.2-8.5 HA GLN 91 - QD1 LEU 118 far 0 71 0 - 9.3-10.5 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 0 100 0 - 5.7-6.3 Violated in 20 structures by 1.69 A. Peak 3944 from c13no.peaks (1.90, 3.49, 67.15 ppm; 3.95 A): 0 out of 4 assignments used, quality = 0.00: HG LEU 96 - HA VAL 119 far 11 76 15 - 3.5-7.0 HB3 ARG 103 - HA VAL 119 far 0 85 0 - 4.4-6.8 HB2 ARG 124 - HA VAL 119 far 0 100 0 - 8.3-11.1 HB3 PRO 109 - HA VAL 119 far 0 97 0 - 9.9-10.6 Violated in 15 structures by 0.57 A. Peak 3945 from c13no.peaks (1.58, 3.49, 67.15 ppm; 4.90 A increased from 4.61 A): 1 out of 3 assignments used, quality = 0.96: HB3 LEU 122 + HA VAL 119 OK 96 99 98 100 3.6-4.9 1879=97, 1.8/1882=89...(5) HG12 ILE 100 - HA VAL 119 far 0 100 0 - 5.4-6.9 QB ALA 63 - HA VAL 419 far 0 63 0 - 8.3-11.3 Violated in 3 structures by 0.01 A. Peak 3946 from c13no.peaks (0.90, 3.49, 67.15 ppm; 3.18 A): 1 out of 7 assignments used, quality = 0.55: QD1 LEU 122 + HA VAL 119 OK 55 63 100 87 1.9-3.1 4006=51, 3.1/1882=30...(6) QG2 ILE 100 - HA VAL 119 poor 16 100 43 37 2.5-5.1 1675/616=19, 3.0/2730=18...(4) QD2 LEU 122 - HA VAL 119 poor 14 60 23 - 2.8-5.3 QQG VAL 104 - HA VAL 119 poor 7 71 38 26 2.2-3.5 3591/3947=17, 3592/3948=11 QD1 ILE 100 - HA VAL 119 far 0 89 0 - 4.2-5.4 QD2 LEU 118 - HA VAL 119 far 0 87 0 - 5.8-5.9 HB3 LEU 96 - HA VAL 119 far 0 76 0 - 5.8-7.2 Violated in 0 structures by 0.00 A. Peak 3947 from c13no.peaks (0.55, 3.49, 67.15 ppm; 4.95 A): 1 out of 1 assignment used, quality = 0.99: QD1 LEU 96 + HA VAL 119 OK 99 99 100 100 2.9-4.6 3319/3958=89...(13) Violated in 0 structures by 0.00 A. Peak 3948 from c13no.peaks (-0.08, 3.49, 67.15 ppm; 5.42 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 96 + HA VAL 119 OK 99 99 100 100 3.4-5.3 1744/3958=95...(13) Violated in 0 structures by 0.00 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 2.5-3.0 1744=92, 2.1/3951=67...(12) QD2 LEU 96 - QG1 VAL 419 far 0 100 0 - 9.1-10.8 Violated in 0 structures by 0.00 A. Peak 3950 from c13no.peaks (0.28, 1.09, 24.72 ppm; 4.14 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 62 - QG1 VAL 419 far 0 100 0 - 7.5-9.9 QD2 LEU 62 - QG1 VAL 119 far 0 100 0 - 8.2-9.1 Violated in 20 structures by 3.68 A. Peak 3951 from c13no.peaks (0.53, 1.09, 24.72 ppm; 3.20 A): 1 out of 1 assignment used, quality = 0.99: QD1 LEU 96 + QG1 VAL 119 OK 99 99 100 100 1.7-2.0 3319=87, 2.1/3949=62...(13) Violated in 0 structures by 0.00 A. Peak 3952 from c13no.peaks (1.85, 1.09, 24.72 ppm; 3.85 A increased from 3.43 A): 1 out of 5 assignments used, quality = 0.85: HG LEU 96 + QG1 VAL 119 OK 85 85 100 100 2.0-3.9 2.1/3951=84, 2.1/3949=82...(8) HB2 LEU 122 - QG1 VAL 119 far 0 99 0 - 4.1-5.6 HG2 ARG 103 - QG1 VAL 119 far 0 78 0 - 5.0-7.3 HG2 GLN 91 - QG1 VAL 119 far 0 89 0 - 8.6-10.8 QB ARG 66 - QG1 VAL 419 far 0 99 0 - 9.8-14.2 Violated in 2 structures by 0.00 A. Peak 3953 from c13no.peaks (1.58, 1.09, 24.72 ppm; 3.90 A): 0 out of 4 assignments used, quality = 0.00: HG12 ILE 100 - QG1 VAL 119 far 0 100 0 - 4.4-6.2 QB ALA 63 - QG1 VAL 419 far 0 63 0 - 5.0-8.0 HB3 LEU 122 - QG1 VAL 119 far 0 99 0 - 5.1-6.6 QG ARG 66 - QG1 VAL 419 far 0 93 0 - 9.4-13.4 Violated in 20 structures by 1.11 A. Peak 3955 from c13no.peaks (1.95, 0.98, 21.81 ppm; 3.83 A): 0 out of 11 assignments used, quality = 0.00: QB ARG 123 - QG2 VAL 119 far 6 81 8 - 3.3-6.0 HG LEU 122 - QG2 VAL 119 far 0 87 0 - 4.0-6.5 HB VAL 104 - QG2 VAL 119 far 0 95 0 - 4.1-5.4 HG LEU 118 - QG2 VAL 119 far 0 87 0 - 4.7-6.3 HB2 GLU 53 - QG2 VAL 419 far 0 81 0 - 6.4-10.0 HB3 GLN 101 - QG2 VAL 119 far 0 100 0 - 6.7-7.8 HB3 GLU 125 - QG2 VAL 119 far 0 89 0 - 6.9-10.4 HB2 LEU 93 - QG2 VAL 119 far 0 78 0 - 6.9-7.8 HB3 PRO 126 - QG2 VAL 119 far 0 60 0 - 8.9-15.4 QB ARG 46 - QG2 VAL 419 far 0 63 0 - 9.8-13.3 HB2 LEU 65 - QG2 VAL 419 far 0 99 0 - 9.9-13.7 Violated in 8 structures by 0.13 A. Peak 3956 from c13no.peaks (1.85, 0.98, 21.81 ppm; 3.82 A): 1 out of 6 assignments used, quality = 0.85: HG LEU 96 + QG2 VAL 119 OK 85 85 100 100 2.0-3.8 2.1/1753=77, 2.1/1754=77...(11) HB2 LEU 122 - QG2 VAL 119 far 0 99 0 - 4.1-6.1 HG2 ARG 103 - QG2 VAL 119 far 0 78 0 - 6.1-7.7 HG2 GLN 91 - QG2 VAL 119 far 0 89 0 - 9.2-12.0 QB ARG 66 - QG2 VAL 419 far 0 99 0 - 9.6-13.4 HG LEU 96 - QG2 VAL 419 far 0 85 0 - 9.9-12.7 Violated in 1 structures by 0.00 A. Peak 3957 from c13no.peaks (2.79, 0.98, 21.81 ppm; 4.80 A): 1 out of 3 assignments used, quality = 0.89: HB2 ASP 120 + QG2 VAL 119 OK 89 89 100 100 2.7-3.9 1491=84, 804/806=81...(4) QB TYR 52 - QG2 VAL 419 far 0 100 0 - 5.0-5.8 QB TYR 52 - QG2 VAL 119 far 0 100 0 - 6.8-7.6 Violated in 0 structures by 0.00 A. Peak 3958 from c13no.peaks (3.49, 1.09, 24.72 ppm; 3.12 A): 1 out of 1 assignment used, quality = 0.99: HA VAL 119 + QG1 VAL 119 OK 99 100 100 99 2.2-2.8 3.2=93, 3.0/3969=51...(10) 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 4 assignments used, quality = 0.97: HA ALA 116 + QG1 VAL 119 OK 97 98 100 99 1.8-3.6 3883=87, 1759/2.1=58...(8) HA ALA 115 - QG1 VAL 119 far 0 81 0 - 3.9-4.9 HA LEU 89 - QG1 VAL 119 far 0 83 0 - 7.0-8.6 HD2 PRO 98 - QG1 VAL 119 far 0 87 0 - 8.6-10.0 Violated in 1 structures by 0.00 A. Peak 3960 from c13no.peaks (3.92, 2.27, 32.13 ppm; 3.56 A): 0 out of 4 assignments used, quality = 0.00: HA ALA 116 - HB VAL 119 far 2 98 3 - 2.5-5.2 HA ALA 115 - HB VAL 119 far 0 81 0 - 5.4-8.0 HA LEU 89 - HB VAL 119 far 0 83 0 - 9.5-12.5 HD2 PRO 98 - HB VAL 119 far 0 87 0 - 9.6-10.8 Violated in 20 structures by 1.11 A. Peak 3962 from c13no.peaks (4.53, 2.27, 32.13 ppm; 3.68 A): 0 out of 0 assignments used, quality = 0.00: Peak 3963 from c13no.peaks (7.65, 3.49, 67.15 ppm; 4.74 A): 1 out of 3 assignments used, quality = 1.00: H LEU 122 + HA VAL 119 OK 100 100 100 100 3.3-3.8 616=99, 3995/4006=74...(10) HE21 GLN 64 - HA VAL 419 far 0 100 0 - 7.5-11.5 HE21 GLN 101 - HA VAL 119 far 0 60 0 - 7.9-8.9 Violated in 0 structures by 0.00 A. Peak 3964 from c13no.peaks (7.90, 3.49, 67.15 ppm; 3.76 A): 1 out of 1 assignment used, quality = 1.00: H VAL 119 + HA VAL 119 OK 100 100 100 100 2.8-2.9 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 - 7.1-9.9 Violated in 0 structures by 0.00 A. Peak 3966 from c13no.peaks (6.90, 2.27, 32.13 ppm; 5.25 A increased from 4.66 A): 1 out of 5 assignments used, quality = 0.74: HE22 GLN 59 + HB VAL 119 OK 74 90 90 91 4.3-5.4 3976/2.1=76, 3972/2.1=63 HZ PHE 92 - HB VAL 119 far 2 99 3 - 4.4-7.7 HE22 GLN 64 - HB VAL 419 far 0 65 0 - 5.5-11.3 QD PHE 92 - HB VAL 119 far 0 83 0 - 5.6-7.4 HE22 GLN 107 - HB VAL 119 far 0 100 0 - 7.7-9.1 Violated in 3 structures by 0.03 A. Peak 3967 from c13no.peaks (7.90, 2.27, 32.13 ppm; 3.63 A increased from 3.41 A): 1 out of 1 assignment used, quality = 1.00: H VAL 119 + HB VAL 119 OK 100 100 100 100 2.2-3.6 3.9=82, 1312/2.1=81...(6) 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 2 assignments used, quality = 0.94: H ASP 120 + HB VAL 119 OK 94 95 100 100 2.6-4.1 805=94, 3981/2.1=80...(5) H ALA 55 - HB VAL 419 far 0 100 0 - 5.6-8.9 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 3 assignments used, quality = 0.99: H VAL 119 + QG1 VAL 119 OK 99 99 100 100 1.6-2.3 1312=96, 3.0/3958=46...(10) H GLY 128 - QG1 VAL 119 far 0 60 0 - 7.5-16.4 H GLN 91 - QG1 VAL 119 far 0 99 0 - 8.8-9.7 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 2 assignments used, quality = 0.95: H ASP 120 + QG1 VAL 119 OK 95 95 100 100 2.7-3.9 807=94, 806/2.1=72...(9) H ALA 55 - QG1 VAL 419 far 0 100 0 - 6.7-9.2 Violated in 1 structures by 0.00 A. Peak 3972 from c13no.peaks (6.91, 1.09, 24.72 ppm; 3.78 A increased from 3.55 A): 2 out of 6 assignments used, quality = 0.90: HE22 GLN 59 + QG1 VAL 119 OK 82 99 93 90 3.0-3.9 3976/2.1=53, 3966/2.1=35...(8) QD PHE 92 + QG1 VAL 119 OK 41 97 45 95 3.4-4.6 2.2/163=68, 148/3951=39...(6) HZ PHE 92 - QG1 VAL 119 far 14 92 15 - 3.4-5.4 H LEU 96 - QG1 VAL 119 far 6 63 10 - 3.6-4.7 HE22 GLN 107 - QG1 VAL 119 far 0 99 0 - 5.5-6.6 H PHE 50 - QG1 VAL 419 far 0 96 0 - 10.0-14.7 Violated in 0 structures by 0.00 A. Peak 3973 from c13no.peaks (7.05, 1.09, 24.72 ppm; 3.83 A increased from 3.61 A): 1 out of 3 assignments used, quality = 0.99: QE PHE 92 + QG1 VAL 119 OK 99 99 100 100 1.9-3.7 163=99, 3977/2.1=52...(13) HD2 HIS 51 - QG1 VAL 119 far 0 85 0 - 8.9-14.6 QE PHE 92 - QG1 VAL 419 far 0 99 0 - 9.4-11.2 Violated in 0 structures by 0.00 A. Peak 3974 from c13no.peaks (6.55, 0.98, 21.81 ppm; 4.11 A): 0 out of 2 assignments used, quality = 0.00: QE TYR 52 - QG2 VAL 119 far 0 96 0 - 4.6-6.3 QE TYR 52 - QG2 VAL 419 far 0 96 0 - 5.7-7.3 Violated in 20 structures by 1.06 A. Peak 3975 from c13no.peaks (6.55, 1.09, 24.72 ppm; 5.13 A): 0 out of 2 assignments used, quality = 0.00: QE TYR 52 - QG1 VAL 119 far 0 96 0 - 5.8-7.1 QE TYR 52 - QG1 VAL 419 far 0 96 0 - 7.5-8.5 Violated in 20 structures by 1.13 A. Peak 3976 from c13no.peaks (6.91, 0.98, 21.81 ppm; 3.97 A): 2 out of 10 assignments used, quality = 0.94: HE22 GLN 59 + QG2 VAL 119 OK 92 99 100 93 2.4-3.4 3972/2.1=50, 3966/2.1=40...(9) HZ PHE 92 + QG2 VAL 119 OK 20 92 23 98 3.3-4.7 2.2/3977=58, 181=54...(7) H LEU 96 - QG2 VAL 119 far 6 63 10 - 3.8-5.2 QD PHE 92 - QG2 VAL 119 far 0 97 0 - 4.2-5.5 HE22 GLN 107 - QG2 VAL 119 far 0 99 0 - 7.5-8.4 H PHE 50 - QG2 VAL 419 far 0 96 0 - 8.2-12.3 QD PHE 92 - QG2 VAL 419 far 0 97 0 - 9.3-10.7 HE22 GLN 59 - QG2 VAL 419 far 0 99 0 - 9.4-10.4 H LEU 96 - QG2 VAL 419 far 0 63 0 - 9.5-11.7 HZ PHE 92 - QG2 VAL 419 far 0 92 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 3977 from c13no.peaks (7.05, 0.98, 21.81 ppm; 4.50 A): 1 out of 6 assignments used, quality = 1.00: QE PHE 92 + QG2 VAL 119 OK 100 100 100 100 2.4-3.8 163/2.1=89, 2.2/181=67...(12) QD PHE 50 - QG2 VAL 419 far 2 76 3 - 4.6-8.1 HD2 HIS 51 - QG2 VAL 419 far 0 97 0 - 7.9-11.8 QD PHE 50 - QG2 VAL 119 far 0 76 0 - 8.2-9.8 HD2 HIS 51 - QG2 VAL 119 far 0 97 0 - 8.3-14.3 QE PHE 92 - QG2 VAL 419 far 0 100 0 - 9.0-10.2 Violated in 0 structures by 0.00 A. Peak 3978 from c13no.peaks (7.65, 0.98, 21.81 ppm; 5.02 A): 1 out of 3 assignments used, quality = 0.99: H LEU 122 + QG2 VAL 119 OK 99 100 100 100 4.3-4.9 616/3.2=85, 594/806=66...(5) HE21 GLN 64 - QG2 VAL 419 lone 0 100 43 1 3.9-7.3 HE21 GLN 101 - QG2 VAL 119 far 0 60 0 - 6.6-7.5 Violated in 0 structures by 0.00 A. Peak 3979 from c13no.peaks (7.90, 0.98, 21.81 ppm; 3.67 A): 1 out of 2 assignments used, quality = 1.00: H VAL 119 + QG2 VAL 119 OK 100 100 100 100 1.9-3.1 1312/2.1=83, 4.0=79...(11) H GLN 91 - QG2 VAL 119 far 0 89 0 - 9.9-11.1 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 2 assignments used, quality = 0.95: H ASP 120 + QG2 VAL 119 OK 95 95 100 100 1.6-2.1 806=95, 3970/2.1=69...(10) H ALA 55 - QG2 VAL 419 far 0 100 0 - 4.4-7.7 Violated in 0 structures by 0.00 A. Peak 3982 from c13no.peaks (7.65, 3.98, 46.40 ppm; 4.29 A): 1 out of 4 assignments used, quality = 1.00: H LEU 122 + QA GLY 121 OK 100 100 100 100 2.7-2.9 2.5=100 HE21 GLN 64 - QA GLY 421 far 0 100 0 - 6.6-10.0 HE21 GLN 59 - QA GLY 121 far 0 57 0 - 9.2-10.6 H LEU 122 - QA GLY 106 far 0 70 0 - 9.2-10.8 Violated in 0 structures by 0.00 A. Peak 3983 from c13no.peaks (7.97, 3.98, 46.40 ppm; 3.63 A): 1 out of 4 assignments used, quality = 0.99: H GLY 121 + QA GLY 121 OK 99 99 100 100 2.2-2.2 2.5=100 H VAL 104 - QA GLY 106 far 0 69 0 - 5.7-6.0 H VAL 104 - QA GLY 121 far 0 99 0 - 7.8-8.7 H ALA 115 - QA GLY 121 far 0 71 0 - 9.5-10.5 Violated in 0 structures by 0.00 A. Peak 3984 from c13no.peaks (7.65, 4.31, 56.18 ppm; 3.71 A): 1 out of 1 assignment used, quality = 1.00: H LEU 122 + HA LEU 122 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 3985 from c13no.peaks (7.79, 4.31, 56.18 ppm; 3.55 A): 1 out of 1 assignment used, quality = 0.98: H ARG 123 + HA LEU 122 OK 98 98 100 100 3.2-3.6 3.6=98, 603/3.0=58...(5) Violated in 2 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 2.2-2.7 1326=86, 1327/1.8=66...(17) HE21 GLN 64 - HB2 LEU 422 far 0 100 0 - 9.0-13.5 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 3 assignments used, quality = 1.00: H LEU 122 + HB3 LEU 122 OK 100 100 100 100 3.5-3.6 4.0=98, 1326/1.8=97...(16) HE21 GLN 101 - HB3 LEU 122 far 0 85 0 - 9.6-12.3 H GLY 57 - HB3 LEU 422 far 0 73 0 - 10.0-12.3 Violated in 0 structures by 0.00 A. Peak 3988 from c13no.peaks (7.65, 1.93, 26.66 ppm; 3.82 A): 1 out of 4 assignments used, quality = 1.00: H LEU 122 + HG LEU 122 OK 100 100 100 100 1.9-3.3 1324=99, 1326/3.0=74...(14) HE21 GLN 64 - HG LEU 422 far 0 100 0 - 8.6-13.4 HE21 GLN 59 - HG LEU 122 far 0 57 0 - 9.1-12.2 HE21 GLN 101 - HG LEU 122 far 0 65 0 - 9.6-12.6 Violated in 0 structures by 0.00 A. Peak 3989 from c13no.peaks (7.83, 1.93, 26.66 ppm; 4.98 A increased from 4.20 A): 1 out of 2 assignments used, quality = 0.60: H ARG 123 + HG LEU 122 OK 60 60 100 100 2.4-5.0 593/1324=81, 3.6/563=78...(7) H LEU 118 - HG LEU 122 far 0 100 0 - 5.6-6.5 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 - 5.9-14.8 H ALA 115 - HG LEU 122 far 0 95 0 - 9.9-11.2 Violated in 20 structures by 3.64 A. Peak 3991 from c13no.peaks (7.65, 0.87, 23.10 ppm; 4.37 A increased from 3.89 A): 1 out of 4 assignments used, quality = 1.00: H LEU 122 + QD2 LEU 122 OK 100 100 100 100 1.9-4.2 1324/2.1=94, 1326/3.1=86...(14) HE21 GLN 101 - QD2 LEU 122 far 0 65 0 - 7.0-11.0 HE21 GLN 59 - QD2 LEU 122 far 0 57 0 - 8.4-11.7 HE21 GLN 64 - QD2 LEU 422 far 0 100 0 - 8.4-13.1 Violated in 0 structures by 0.00 A. Peak 3992 from c13no.peaks (7.83, 0.87, 23.10 ppm; 5.00 A increased from 4.21 A): 1 out of 4 assignments used, quality = 0.60: H ARG 123 + QD2 LEU 122 OK 60 60 100 100 2.7-5.0 3.6/565=82, 3989/2.1=77...(8) H LEU 118 - QD2 LEU 122 far 0 100 0 - 5.4-7.3 H GLN 82 - QD2 LEU 86 far 0 65 0 - 5.6-7.3 H GLU 114 - QD2 LEU 86 far 0 77 0 - 8.2-9.4 Violated in 2 structures by 0.01 A. Peak 3994 from c13no.peaks (7.36, 0.87, 26.66 ppm; 4.60 A): 1 out of 2 assignments used, quality = 0.94: H ARG 103 + QD1 LEU 122 OK 94 99 100 95 3.3-4.2 3560/4007=58...(9) H ILE 100 - QD1 LEU 122 far 0 100 0 - 4.9-7.5 Violated in 0 structures by 0.00 A. Peak 3995 from c13no.peaks (7.66, 0.87, 26.66 ppm; 3.79 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 2.2-3.7 1324/2.1=79...(16) HE21 GLN 64 - QD1 LEU 422 far 0 100 0 - 7.9-11.2 Violated in 0 structures by 0.00 A. Peak 3996 from c13no.peaks (7.93, 0.87, 26.66 ppm; 4.14 A): 0 out of 2 assignments used, quality = 0.00: H GLY 128 - QD1 LEU 122 far 0 99 0 - 4.3-12.7 H ALA 115 - QD1 LEU 122 far 0 95 0 - 7.5-8.8 Violated in 20 structures by 2.56 A. Peak 3997 from c13no.peaks (8.54, 0.89, 23.10 ppm; 4.20 A): 0 out of 2 assignments used, quality = 0.00: H SER 79 - QD2 LEU 86 far 0 100 0 - 6.9-8.8 H LEU 68 - QD2 LEU 86 far 0 60 0 - 9.7-11.9 Violated in 20 structures by 3.57 A. Peak 3998 from c13no.peaks (1.58, 1.85, 42.42 ppm; 2.81 A): 1 out of 2 assignments used, quality = 0.99: HB3 LEU 122 + HB2 LEU 122 OK 99 99 100 100 1.8-1.8 1.8=100 HG12 ILE 100 - HB2 LEU 122 far 0 100 0 - 5.5-9.3 Violated in 0 structures by 0.00 A. Peak 3999 from c13no.peaks (1.85, 1.57, 42.42 ppm; 2.78 A): 1 out of 3 assignments used, quality = 0.99: HB2 LEU 122 + HB3 LEU 122 OK 99 99 100 100 1.8-1.8 1.8=100 HG2 ARG 103 - HB3 LEU 122 poor 16 81 35 58 2.0-4.6 ~3546=12, ~4008=12...(12) HG LEU 96 - HB3 LEU 122 far 0 83 0 - 6.4-11.4 Violated in 0 structures by 0.00 A. Peak 4000 from c13no.peaks (1.94, 1.57, 42.42 ppm; 3.43 A): 2 out of 6 assignments used, quality = 0.99: HG LEU 122 + HB3 LEU 122 OK 98 98 100 100 2.2-3.0 3.0=100 HB3 ARG 103 + HB3 LEU 122 OK 49 65 93 80 1.9-4.0 4011/3.1=22...(12) HB3 GLU 125 - HB3 LEU 122 far 5 99 5 - 3.0-7.2 HB VAL 104 - HB3 LEU 122 far 0 78 0 - 4.3-6.5 HB3 GLN 101 - HB3 LEU 122 far 0 99 0 - 7.9-10.5 HG LEU 118 - HB3 LEU 122 far 0 98 0 - 8.0-9.4 Violated in 0 structures by 0.00 A. Peak 4001 from c13no.peaks (1.58, 4.31, 56.18 ppm; 3.14 A): 1 out of 2 assignments used, quality = 0.99: HB3 LEU 122 + HA LEU 122 OK 99 99 100 100 2.3-2.6 3.0=100 HG12 ILE 100 - HA LEU 122 far 0 100 0 - 8.0-10.8 Violated in 0 structures by 0.00 A. Peak 4002 from c13no.peaks (3.49, 1.93, 26.66 ppm; 4.91 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 1.9-4.7 4006/2.1=99, 616/1324=82...(5) Violated in 0 structures by 0.00 A. Peak 4003 from c13no.peaks (3.95, 1.93, 26.66 ppm; 4.95 A increased from 4.40 A): 1 out of 5 assignments used, quality = 0.74: QA GLY 121 + HG LEU 122 OK 74 78 95 100 3.8-5.1 3607=99, 2.5/1324=97...(17) QA GLY 127 - HG LEU 122 far 12 95 13 - 3.7-14.6 QA GLY 106 - HG LEU 122 far 0 100 0 - 6.3-9.4 HA ALA 115 - HG LEU 122 far 0 87 0 - 7.4-9.4 HA GLN 105 - HG LEU 122 far 0 85 0 - 8.5-9.8 Violated in 2 structures by 0.01 A. Peak 4004 from c13no.peaks (4.19, 1.93, 26.66 ppm; 5.01 A increased from 4.46 A): 1 out of 3 assignments used, quality = 0.87: HA LEU 118 + HG LEU 122 OK 87 100 98 89 3.0-5.0 3.0/4017=63, 619/1318=61, 528=23 HA ARG 103 - HG LEU 122 far 2 96 3 - 4.1-7.1 HA GLU 60 - HG LEU 422 far 0 60 0 - 9.7-13.7 Violated in 2 structures by 0.00 A. Peak 4005 from c13no.peaks (4.00, 0.87, 26.66 ppm; 3.81 A): 0 out of 5 assignments used, quality = 0.00: HA ILE 100 - QD1 LEU 122 poor 15 96 28 59 2.8-5.7 3461/4007=24...(5) QA GLY 121 - QD1 LEU 122 far 0 78 0 - 4.0-5.3 HA GLN 105 - QD1 LEU 122 far 0 71 0 - 5.8-6.3 HA PRO 112 - QD1 LEU 122 far 0 85 0 - 9.2-10.9 HA PHE 92 - QD1 LEU 122 far 0 99 0 - 10.0-11.8 Violated in 15 structures by 0.32 A. Peak 4006 from c13no.peaks (3.49, 0.87, 26.66 ppm; 3.40 A): 1 out of 1 assignment used, quality = 0.90: HA VAL 119 + QD1 LEU 122 OK 90 100 100 90 1.9-3.1 3946=44, 616/3995=37...(6) Violated in 0 structures by 0.00 A. Peak 4007 from c13no.peaks (3.24, 0.87, 26.66 ppm; 3.96 A): 1 out of 3 assignments used, quality = 0.99: QD ARG 103 + QD1 LEU 122 OK 99 100 100 99 3.2-4.0 3546/2.1=88...(18) QD ARG 124 - QD1 LEU 122 far 0 87 0 - 5.7-9.9 HD3 PRO 97 - QD1 LEU 122 far 0 100 0 - 6.5-9.2 Violated in 2 structures by 0.00 A. Peak 4008 from c13no.peaks (3.25, 0.87, 23.10 ppm; 3.61 A): 1 out of 7 assignments used, quality = 0.94: QD ARG 103 + QD2 LEU 122 OK 94 100 98 97 2.1-3.3 3546=63, 4007/2.1=58...(15) QD ARG 124 - QD2 LEU 122 far 0 71 0 - 3.8-8.7 HD3 PRO 97 - QD2 LEU 122 far 0 97 0 - 5.9-11.0 HA LEU 73 - QD2 LEU 86 far 0 72 0 - 6.1-10.8 HD2 ARG 108 - QD2 LEU 86 far 0 48 0 - 6.9-11.0 HB2 PHE 47 - QD2 LEU 86 far 0 44 0 - 9.2-12.9 HD2 ARG 108 - QD2 LEU 122 far 0 71 0 - 9.6-13.9 Violated in 0 structures by 0.00 A. Peak 4010 from c13no.peaks (1.58, 0.87, 23.10 ppm; 3.14 A): 1 out of 8 assignments used, quality = 0.99: HB3 LEU 122 + QD2 LEU 122 OK 99 99 100 100 2.0-2.3 3.1=100 HG12 ILE 100 - QD2 LEU 122 far 0 100 0 - 3.9-9.1 QB ALA 63 - QD2 LEU 386 far 0 44 0 - 7.3-9.1 QG ARG 66 - QD2 LEU 386 far 0 66 0 - 8.3-10.6 QG ARG 66 - QD2 LEU 86 far 0 66 0 - 8.3-9.9 QG ARG 74 - QD2 LEU 86 far 0 73 0 - 8.4-12.0 QB ALA 63 - QD2 LEU 422 far 0 65 0 - 9.1-12.6 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 14 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 55 83 85 78 1.9-4.1 3.4/4008=26, 3556=17...(11) HB3 GLU 125 - QD2 LEU 122 far 2 100 3 - 2.2-8.2 HB VAL 104 - QD2 LEU 122 far 0 60 0 - 3.0-5.7 HG LEU 118 - QD2 LEU 122 far 0 100 0 - 5.7-8.0 HB3 GLN 101 - QD2 LEU 122 far 0 93 0 - 5.7-9.6 HB3 GLU 81 - QD2 LEU 86 far 0 78 0 - 6.2-8.3 HB3 PRO 112 - QD2 LEU 86 far 0 42 0 - 7.3-8.3 HB2 LEU 93 - QD2 LEU 86 far 0 76 0 - 8.3-11.4 HB2 LEU 65 - QD2 LEU 86 far 0 73 0 - 8.4-9.8 HB2 ARG 74 - QD2 LEU 86 far 0 66 0 - 8.7-12.6 HB2 LEU 93 - QD2 LEU 122 far 0 99 0 - 9.2-11.4 HB3 GLU 81 - QD2 LEU 386 far 0 78 0 - 9.3-12.3 HB3 GLU 113 - QD2 LEU 86 far 0 62 0 - 9.8-11.1 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 10 assignments used, quality = 0.97: HB2 LEU 122 + QD2 LEU 122 OK 96 96 100 100 3.1-3.2 3.1=100 HG2 ARG 103 + QD2 LEU 122 OK 21 65 35 90 1.9-5.0 2.5/4008=48, ~4007=24...(15) HG LEU 96 - QD2 LEU 122 far 0 93 0 - 4.9-10.7 QB ARG 66 - QD2 LEU 86 far 0 78 0 - 7.1-8.6 HB3 PRO 109 - QD2 LEU 86 far 0 46 0 - 7.4-8.9 HB2 LYS 80 - QD2 LEU 86 far 0 69 0 - 8.1-10.1 HG2 GLN 91 - QD2 LEU 86 far 0 54 0 - 8.4-11.8 QB ARG 66 - QD2 LEU 386 far 0 78 0 - 9.0-10.6 HB3 PRO 109 - QD2 LEU 122 far 0 68 0 - 9.4-11.5 HB2 LYS 80 - QD2 LEU 386 far 0 69 0 - 9.8-14.3 Violated in 0 structures by 0.00 A. Peak 4013 from c13no.peaks (1.57, 0.87, 26.66 ppm; 2.98 A): 1 out of 4 assignments used, quality = 1.00: HB3 LEU 122 + QD1 LEU 122 OK 100 100 100 100 2.3-2.7 3.1=88, 1.8/4014=78...(13) HG12 ILE 100 - QD1 LEU 122 far 0 99 0 - 4.6-7.6 HB2 LEU 96 - QD1 LEU 122 far 0 71 0 - 5.3-7.9 QB ALA 63 - QD1 LEU 422 far 0 83 0 - 8.1-10.7 Violated in 0 structures by 0.00 A. Peak 4014 from c13no.peaks (1.87, 0.87, 26.66 ppm; 2.60 A): 1 out of 3 assignments used, quality = 0.81: HB2 LEU 122 + QD1 LEU 122 OK 81 85 100 96 2.0-2.3 3.1=58, 1.8/4013=52...(15) HG LEU 96 - QD1 LEU 122 far 0 99 0 - 4.9-8.5 HB3 PRO 109 - QD1 LEU 122 far 0 85 0 - 7.9-9.0 Violated in 0 structures by 0.00 A. Peak 4015 from c13no.peaks (1.94, 0.87, 26.66 ppm; 2.40 A): 2 out of 7 assignments used, quality = 0.99: HG LEU 122 + QD1 LEU 122 OK 98 98 100 100 2.1-2.1 2.1=100 HB3 ARG 103 + QD1 LEU 122 OK 40 65 85 71 1.9-3.4 1.8/3543=18, 3.4/4007=17...(11) HB VAL 104 - QD1 LEU 122 poor 10 78 50 26 1.8-3.1 456=11, 728/726=9, 3.0/452=8 HG LEU 118 - QD1 LEU 122 far 0 98 0 - 4.4-5.5 HB3 GLU 125 - QD1 LEU 122 far 0 99 0 - 4.5-8.3 HB3 GLN 101 - QD1 LEU 122 far 0 99 0 - 5.6-7.4 HB2 LEU 93 - QD1 LEU 122 far 0 95 0 - 7.4-8.9 Violated in 0 structures by 0.00 A. Peak 4016 from c13no.peaks (1.57, 1.93, 26.66 ppm; 3.52 A): 1 out of 4 assignments used, quality = 1.00: HB3 LEU 122 + HG LEU 122 OK 100 100 100 100 2.2-3.0 3.0=100 HG12 ILE 100 - HG LEU 122 far 0 99 0 - 6.3-10.4 HB2 LEU 96 - HG LEU 122 far 0 71 0 - 6.8-10.9 QB ALA 63 - HG LEU 422 far 0 83 0 - 9.8-13.3 Violated in 0 structures by 0.00 A. Peak 4017 from c13no.peaks (1.44, 1.93, 26.66 ppm; 5.24 A increased from 4.19 A): 1 out of 3 assignments used, quality = 0.61: HB3 LEU 118 + HG LEU 122 OK 61 76 100 80 3.2-5.3 3.0/4004=72, 540=18 QB ALA 55 - HG LEU 422 far 15 97 15 - 3.9-9.2 QB ALA 102 - HG LEU 122 far 0 100 0 - 7.1-8.7 Violated in 2 structures by 0.00 A. Peak 4018 from c13no.peaks (0.87, 1.93, 26.66 ppm; 2.40 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 122 + HG LEU 122 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 122 + HG LEU 122 OK 100 100 100 100 2.1-2.1 2.1=100 QQG VAL 104 - HG LEU 122 far 0 100 0 - 3.4-5.5 QD1 ILE 100 - HG LEU 122 far 0 97 0 - 5.0-8.8 Violated in 0 structures by 0.00 A. Peak 4019 from c13no.peaks (0.86, 1.57, 42.42 ppm; 3.16 A): 2 out of 4 assignments used, quality = 1.00: QD2 LEU 122 + HB3 LEU 122 OK 100 100 100 100 2.0-2.3 3.1=100 QD1 LEU 122 + HB3 LEU 122 OK 99 99 100 100 2.3-2.7 3.1=100 QQG VAL 104 - HB3 LEU 122 far 0 98 0 - 4.5-6.0 QD1 ILE 100 - HB3 LEU 122 far 0 89 0 - 5.5-7.8 Violated in 0 structures by 0.00 A. Peak 4021 from c13no.peaks (0.87, 4.33, 57.00 ppm; 4.38 A): 3 out of 5 assignments used, quality = 0.82: QG2 ILE 100 + HA ARG 123 OK 67 71 100 94 1.8-3.8 4039/2.5=79, 3.0/3484=40...(6) QD1 ILE 100 + HA ARG 123 OK 26 100 30 88 3.0-5.6 2729/1235=53, 3484=46...(5) QD2 LEU 122 + HA ARG 123 OK 25 99 28 91 2.3-6.0 3992/3.0=52, ~3989=35...(7) QD1 LEU 122 - HA ARG 123 far 0 99 0 - 4.7-6.1 QQG VAL 104 - HA ARG 123 far 0 100 0 - 6.0-7.7 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 2 assignments used, quality = 1.00: HG3 ARG 123 + QD ARG 123 OK 100 100 100 100 2.1-2.5 2.5=100 HG3 ARG 103 - QD ARG 123 far 0 98 0 - 6.7-9.7 Violated in 0 structures by 0.00 A. Peak 4023 from c13no.peaks (1.83, 3.32, 44.13 ppm; 2.86 A): 1 out of 5 assignments used, quality = 1.00: HG2 ARG 123 + QD ARG 123 OK 100 100 100 100 2.1-2.5 2.5=100 HB ILE 100 - QD ARG 123 far 0 97 0 - 3.5-6.5 HB3 ARG 124 - QD ARG 123 far 0 65 0 - 4.0-7.7 HB2 LEU 122 - QD ARG 123 far 0 78 0 - 4.3-7.9 HG2 ARG 103 - QD ARG 123 far 0 99 0 - 5.5-8.4 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 7 assignments used, quality = 1.00: QB ARG 123 + QD ARG 123 OK 100 100 100 100 1.9-2.6 2.2=100 HB2 GLU 53 - QD ARG 423 far 7 100 8 - 2.1-6.4 HB3 PRO 126 - QD ARG 123 far 0 98 0 - 5.3-13.5 HB2 ARG 103 - QD ARG 123 far 0 76 0 - 6.1-8.5 HB VAL 104 - QD ARG 123 far 0 99 0 - 6.5-9.4 HB3 GLN 101 - QD ARG 123 far 0 78 0 - 8.3-10.9 HG LEU 93 - QD ARG 123 far 0 73 0 - 8.5-13.5 Violated in 0 structures by 0.00 A. Peak 4025 from c13no.peaks (0.98, 3.32, 44.13 ppm; 3.62 A): 0 out of 1 assignment used, quality = 0.00: QG2 VAL 119 - QD ARG 123 far 7 99 8 - 2.5-4.8 Violated in 19 structures by 0.80 A. Peak 4026 from c13no.peaks (0.87, 3.32, 44.13 ppm; 4.20 A): 1 out of 5 assignments used, quality = 0.89: QD1 ILE 100 + QD ARG 123 OK 89 97 93 99 1.8-4.1 2729=97, ~4039=42...(8) QD2 LEU 122 - QD ARG 123 far 2 100 3 - 4.0-7.8 QD1 LEU 122 - QD ARG 123 far 0 100 0 - 5.3-7.3 QQG VAL 104 - QD ARG 123 far 0 100 0 - 5.6-7.6 QD1 ILE 100 - QD ARG 423 far 0 97 0 - 9.3-11.1 Violated in 3 structures by 0.06 A. Peak 4027 from c13no.peaks (4.57, 3.32, 44.13 ppm; 4.07 A increased from 3.62 A): 1 out of 2 assignments used, quality = 0.92: HA ASP 120 + QD ARG 123 OK 92 98 98 97 2.0-4.0 4031/2.2=62, 4035/2.5=55...(6) HA GLU 125 - QD ARG 123 far 0 89 0 - 6.5-10.4 Violated in 2 structures by 0.01 A. Peak 4028 from c13no.peaks (2.26, 3.32, 44.13 ppm; 4.05 A): 0 out of 6 assignments used, quality = 0.00: QG GLU 54 - QD ARG 423 poor 12 100 25 48 2.8-6.4 3876/2729=35, 4.3/4042=20 HB VAL 119 - QD ARG 123 far 0 99 0 - 4.8-6.2 HG2 PRO 97 - QD ARG 123 far 0 81 0 - 6.0-8.7 HG2 PRO 58 - QD ARG 123 far 0 100 0 - 7.5-9.3 QG GLU 54 - QD ARG 123 far 0 100 0 - 8.0-10.4 HG2 PRO 58 - QD ARG 423 far 0 100 0 - 9.6-11.3 Violated in 12 structures by 0.27 A. Peak 4030 from c13no.peaks (3.32, 1.97, 30.87 ppm; 3.30 A): 1 out of 1 assignment used, quality = 1.00: QD ARG 123 + QB ARG 123 OK 100 100 100 100 1.9-2.6 2.2=100 Violated in 0 structures by 0.00 A. Peak 4031 from c13no.peaks (4.56, 1.97, 30.87 ppm; 4.15 A): 1 out of 2 assignments used, quality = 0.95: HA ASP 120 + QB ARG 123 OK 95 100 98 97 2.2-4.2 4027/2.2=65, 4035/2.5=63...(5) HA GLU 125 - QB ARG 123 far 0 60 0 - 5.8-8.1 Violated in 4 structures by 0.02 A. Peak 4032 from c13no.peaks (4.57, 1.75, 27.63 ppm; 5.14 A increased from 4.33 A): 1 out of 4 assignments used, quality = 1.00: HA ASP 120 + HG3 ARG 123 OK 100 100 100 100 2.2-5.0 4035/1.8=94, 4027/2.5=90...(5) HA GLU 125 - HG3 ARG 103 far 2 72 3 - 4.0-12.3 HA GLU 125 - HG3 ARG 123 far 0 76 0 - 6.8-10.5 HA ASP 120 - HG3 ARG 103 far 0 98 0 - 8.5-10.8 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 5 assignments used, quality = 0.95: HA ARG 123 + HG3 ARG 123 OK 95 100 95 100 2.2-3.6 1232=100, 4034/1.8=63...(11) HA LEU 122 - HG3 ARG 103 far 0 83 0 - 4.4-8.0 HA LEU 122 - HG3 ARG 123 far 0 87 0 - 4.4-7.1 HA ARG 123 - HG3 ARG 103 far 0 98 0 - 4.8-7.9 HA GLN 107 - HG3 ARG 103 far 0 98 0 - 8.0-11.1 Violated in 3 structures by 0.02 A. Peak 4034 from c13no.peaks (4.33, 1.82, 27.63 ppm; 3.91 A increased from 3.47 A): 1 out of 8 assignments used, quality = 1.00: HA ARG 123 + HG2 ARG 123 OK 100 100 100 100 2.2-4.0 4.0=96, 1232/1.8=89...(10) HA LEU 122 - HG2 ARG 103 far 4 80 5 - 3.7-6.5 HA ARG 123 - HG2 ARG 103 far 2 96 3 - 3.7-6.6 HA LEU 122 - HG2 ARG 123 far 0 87 0 - 5.2-7.1 HB2 SER 111 - HG LEU 86 far 0 71 0 - 7.3-10.7 HA PRO 75 - HG LEU 86 far 0 67 0 - 8.2-10.1 HA GLN 107 - HG2 ARG 103 far 0 97 0 - 9.7-11.4 HA ALA 61 - HG2 ARG 423 far 0 96 0 - 9.9-15.1 Violated in 1 structures by 0.00 A. Peak 4035 from c13no.peaks (4.56, 1.82, 27.63 ppm; 4.32 A): 1 out of 4 assignments used, quality = 0.98: HA ASP 120 + HG2 ARG 123 OK 98 100 100 98 2.1-4.0 4031/2.5=71, 4027/2.5=66...(5) HA GLU 125 - HG2 ARG 103 far 1 54 3 - 4.2-10.6 HA GLU 125 - HG2 ARG 123 far 0 60 0 - 5.3-10.8 HA ASP 120 - HG2 ARG 103 far 0 96 0 - 7.4-9.2 Violated in 2 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): 4 out of 10 assignments used, quality = 0.91: QG2 ILE 100 + HG3 ARG 123 OK 55 71 83 94 1.8-4.7 4039/2.5=73, ~2729=32...(6) QD1 LEU 122 + HG3 ARG 103 OK 51 97 53 100 1.9-4.5 4007/2.5=68, ~3546=50...(16) QD2 LEU 122 + HG3 ARG 103 OK 40 96 43 98 2.1-4.9 4008/2.5=75, ~4007=42...(12) QD1 ILE 100 + HG3 ARG 123 OK 33 100 38 88 3.0-5.7 2729/2.5=67, ~4039=36...(5) QD2 LEU 122 - HG3 ARG 123 far 15 99 15 - 2.6-8.1 QG2 ILE 100 - HG3 ARG 103 far 10 67 15 - 3.9-5.1 QQG VAL 104 - HG3 ARG 103 far 5 98 5 - 3.8-5.5 QD1 LEU 122 - HG3 ARG 123 far 0 99 0 - 4.7-8.0 QQG VAL 104 - HG3 ARG 123 far 0 100 0 - 5.5-9.0 QD1 ILE 100 - HG3 ARG 103 far 0 97 0 - 6.1-7.3 Violated in 0 structures by 0.00 A. Peak 4037 from c13no.peaks (1.83, 1.75, 27.63 ppm; 2.40 A): 2 out of 10 assignments used, quality = 1.00: HG2 ARG 123 + HG3 ARG 123 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 ARG 103 + HG3 ARG 103 OK 96 96 100 100 1.8-1.8 1.8=100 HB3 ARG 124 - HG3 ARG 123 far 0 65 0 - 2.7-7.5 HB ILE 100 - HG3 ARG 123 far 0 97 0 - 3.2-7.7 HB2 LEU 122 - HG3 ARG 103 far 0 74 0 - 3.7-6.9 HB2 LEU 122 - HG3 ARG 123 far 0 78 0 - 3.8-7.9 HB ILE 100 - HG3 ARG 103 far 0 93 0 - 4.7-6.6 HG2 ARG 103 - HG3 ARG 123 far 0 99 0 - 5.7-8.6 HB3 ARG 124 - HG3 ARG 103 far 0 61 0 - 5.9-12.4 HG2 ARG 123 - HG3 ARG 103 far 0 98 0 - 6.8-11.2 Violated in 0 structures by 0.00 A. Peak 4038 from c13no.peaks (0.87, 1.82, 27.63 ppm; 3.07 A): 2 out of 11 assignments used, quality = 0.76: QD2 LEU 86 + HG LEU 86 OK 67 67 100 100 2.1-2.1 2.1=100 QD2 LEU 122 + HG2 ARG 103 OK 27 97 33 86 1.9-5.0 4008/2.5=45, ~4007=22...(15) QD1 LEU 122 - HG2 ARG 103 far 5 97 5 - 2.3-4.0 QD1 ILE 100 - HG2 ARG 123 far 2 97 3 - 3.0-6.3 QD2 LEU 122 - HG2 ARG 123 far 0 100 0 - 3.5-8.2 QQG VAL 104 - HG2 ARG 103 far 0 96 0 - 4.6-5.5 QD1 LEU 122 - HG2 ARG 123 far 0 100 0 - 5.3-8.1 QD1 ILE 100 - HG2 ARG 103 far 0 91 0 - 5.5-6.7 QQG VAL 104 - HG2 ARG 123 far 0 100 0 - 6.3-9.0 QG2 VAL 77 - HG LEU 86 far 0 75 0 - 7.7-9.1 Violated in 0 structures by 0.00 A. Peak 4039 from c13no.peaks (0.89, 1.97, 30.87 ppm; 3.34 A): 1 out of 6 assignments used, quality = 0.30: QG2 ILE 100 + QB ARG 123 OK 30 95 40 79 1.8-4.8 ~2729=22, ~4026=21...(11) QD1 ILE 100 - QB ARG 123 poor 20 99 20 - 2.9-6.0 QD2 LEU 122 - QB ARG 123 far 4 85 5 - 3.1-6.3 QD1 LEU 122 - QB ARG 123 far 0 87 0 - 4.9-6.7 QQG VAL 104 - QB ARG 123 far 0 92 0 - 6.0-8.0 QD2 LEU 118 - QB ARG 123 far 0 63 0 - 7.8-9.3 Violated in 11 structures by 0.35 A. Peak 4040 from c13no.peaks (6.55, 3.32, 44.13 ppm; 5.27 A): 0 out of 2 assignments used, quality = 0.00: QE TYR 52 - QD ARG 423 poor 20 99 20 - 4.8-7.2 QE TYR 52 - QD ARG 123 far 5 99 5 - 5.3-7.5 Violated in 16 structures by 0.49 A. Peak 4041 from c13no.peaks (7.83, 3.32, 44.13 ppm; 4.67 A): 1 out of 2 assignments used, quality = 0.76: H ARG 123 + QD ARG 123 OK 76 76 100 100 3.4-4.6 4044/2.5=81, 612=75...(9) H LEU 118 - QD ARG 123 far 0 99 0 - 8.1-9.6 Violated in 1 structures by 0.00 A. Peak 4042 from c13no.peaks (8.39, 3.32, 44.13 ppm; 5.34 A): 2 out of 2 assignments used, quality = 0.94: H ALA 55 + QD ARG 423 OK 87 97 95 94 1.9-3.8 4.3/4028=72, ~1709=59 H ASP 120 + QD ARG 123 OK 50 100 50 100 4.6-6.2 3.0/4027=89, ~4031=60...(5) Violated in 0 structures by 0.00 A. Peak 4043 from c13no.peaks (7.82, 1.75, 27.63 ppm; 4.53 A increased from 4.02 A): 1 out of 4 assignments used, quality = 0.92: H ARG 123 + HG3 ARG 123 OK 92 92 100 100 1.9-4.4 4044/1.8=90, 3.0/1232=85...(9) H ARG 123 - HG3 ARG 103 far 0 88 0 - 5.9-8.6 H LEU 118 - HG3 ARG 123 far 0 93 0 - 8.0-11.2 H LEU 118 - HG3 ARG 103 far 0 89 0 - 8.3-11.6 Violated in 0 structures by 0.00 A. Peak 4044 from c13no.peaks (7.82, 1.82, 27.63 ppm; 3.95 A): 1 out of 4 assignments used, quality = 0.85: H ARG 123 + HG2 ARG 123 OK 85 92 93 100 2.6-3.9 3563/1.8=65, 1300/2.5=65...(9) H ARG 123 - HG2 ARG 103 far 0 86 0 - 4.3-7.1 H LEU 118 - HG2 ARG 123 far 0 93 0 - 8.4-10.2 H LEU 118 - HG2 ARG 103 far 0 87 0 - 9.2-10.8 Violated in 4 structures by 0.07 A. Peak 4046 from c13no.peaks (7.80, 4.33, 57.00 ppm; 3.72 A): 1 out of 1 assignment used, quality = 1.00: H ARG 123 + HA ARG 123 OK 100 100 100 100 2.3-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 4047 from c13no.peaks (8.01, 4.33, 57.00 ppm; 4.11 A): 1 out of 1 assignment used, quality = 0.97: H ARG 124 + HA ARG 123 OK 97 97 100 100 2.3-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 4048 from c13no.peaks (7.81, 1.97, 30.87 ppm; 3.42 A): 1 out of 3 assignments used, quality = 0.99: H ARG 123 + QB ARG 123 OK 99 99 100 100 2.0-2.7 3.4=100 H LEU 118 - QB ARG 123 far 0 76 0 - 7.6-9.4 H ALA 61 - QB ARG 423 far 0 81 0 - 9.6-13.4 Violated in 0 structures by 0.00 A. Peak 4050 from c13no.peaks (3.23, 1.80, 31.47 ppm; 3.86 A): 1 out of 2 assignments used, quality = 0.99: QD ARG 124 + HB3 ARG 124 OK 99 99 100 100 2.0-2.9 3.1=100 QD ARG 103 - HB3 ARG 124 far 2 89 3 - 3.6-10.2 Violated in 0 structures by 0.00 A. Peak 4051 from c13no.peaks (1.89, 3.22, 43.48 ppm; 2.80 A): 1 out of 2 assignments used, quality = 0.93: HB2 ARG 124 + QD ARG 124 OK 93 99 100 93 2.0-2.8 3.1=73, 1.8/4052=57...(5) HB3 ARG 103 - QD ARG 124 far 0 71 0 - 6.6-11.6 Violated in 0 structures by 0.00 A. Peak 4052 from c13no.peaks (1.80, 3.22, 43.48 ppm; 3.09 A increased from 2.91 A): 1 out of 4 assignments used, quality = 1.00: HB3 ARG 124 + QD ARG 124 OK 100 100 100 100 2.0-2.9 3.1=98, 1.8/4051=77...(6) HG2 ARG 123 - QD ARG 124 far 0 78 0 - 4.3-8.4 HB3 GLU 53 - QD ARG 424 far 0 98 0 - 5.8-13.3 HB ILE 100 - QD ARG 124 far 0 92 0 - 7.7-12.8 Violated in 0 structures by 0.00 A. Peak 4053 from c13no.peaks (1.68, 3.22, 43.48 ppm; 2.74 A): 1 out of 1 assignment used, quality = 1.00: QG ARG 124 + QD ARG 124 OK 100 100 100 100 2.0-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 4054 from c13no.peaks (1.80, 1.68, 27.31 ppm; 2.79 A): 1 out of 4 assignments used, quality = 1.00: HB3 ARG 124 + QG ARG 124 OK 100 100 100 100 2.1-2.5 2.5=100 HG2 ARG 123 - QG ARG 124 far 2 78 3 - 2.2-7.8 HB3 GLU 53 - QG ARG 424 far 0 98 0 - 6.6-13.4 HB ILE 100 - QG ARG 124 far 0 92 0 - 7.5-12.0 Violated in 0 structures by 0.00 A. Peak 4055 from c13no.peaks (1.89, 1.68, 27.31 ppm; 2.94 A): 1 out of 3 assignments used, quality = 0.99: HB2 ARG 124 + QG ARG 124 OK 99 99 100 100 2.2-2.5 2.5=100 HB3 ARG 103 - QG ARG 124 far 0 71 0 - 7.7-10.7 HG LEU 96 - QG ARG 124 far 0 89 0 - 9.3-15.0 Violated in 0 structures by 0.00 A. Peak 4056 from c13no.peaks (7.99, 4.37, 56.29 ppm; 3.95 A): 1 out of 3 assignments used, quality = 0.96: H ARG 124 + HA ARG 124 OK 96 96 100 100 2.8-2.9 3.0=100 H GLY 121 - HA ARG 124 far 0 73 0 - 8.0-9.7 H VAL 104 - HA ARG 124 far 0 73 0 - 9.5-12.1 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 2 assignments used, quality = 1.00: H ARG 124 + HB2 ARG 124 OK 100 100 100 100 2.6-3.8 4.0=100 H ARG 124 - HB3 ARG 103 far 0 45 0 - 4.9-8.5 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 2.5-3.5 4.0=100 Violated in 0 structures by 0.00 A. Peak 4060 from c13no.peaks (-0.06, 2.06, 29.90 ppm; 5.39 A): 1 out of 2 assignments used, quality = 0.72: QD2 LEU 96 + HB2 GLN 101 OK 72 72 100 100 4.4-5.1 2.1/4062=92, ~3513=71...(20) QD2 LEU 96 - HB2 GLU 125 far 0 92 0 - 9.5-13.4 Violated in 0 structures by 0.00 A. Peak 4061 from c13no.peaks (0.33, 2.06, 29.90 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 4062 from c13no.peaks (0.55, 2.06, 29.90 ppm; 4.61 A): 1 out of 2 assignments used, quality = 0.83: QD1 LEU 96 + HB2 GLN 101 OK 83 83 100 100 1.9-2.7 3331/3.0=80, 3513/1.8=77...(22) QD1 LEU 96 - HB2 GLU 125 far 0 100 0 - 9.2-13.1 Violated in 0 structures by 0.00 A. Peak 4063 from c13no.peaks (2.06, 1.94, 29.90 ppm; 2.40 A): 2 out of 12 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 far 8 64 13 - 2.4-2.6 QB GLU 99 - HB3 GLU 125 far 0 83 0 - 3.2-13.0 QB GLN 105 - HB3 GLN 101 far 0 36 0 - 4.9-6.1 QG PRO 126 - HB3 GLU 125 far 0 100 0 - 5.0-6.2 QB GLU 99 - HB3 GLN 101 far 0 53 0 - 5.9-6.6 HB3 PRO 58 - HB3 GLN 101 far 0 68 0 - 7.4-8.8 HB2 GLN 101 - HB3 GLU 125 far 0 98 0 - 8.6-16.2 HB2 GLU 125 - HB3 GLN 101 far 0 70 0 - 9.0-17.2 QB GLN 105 - HB3 GLU 125 far 0 60 0 - 9.2-14.9 HG3 GLN 101 - HB3 GLU 125 far 0 95 0 - 9.6-16.8 Violated in 0 structures by 0.00 A. Peak 4064 from c13no.peaks (-0.06, 1.94, 29.90 ppm; 5.50 A increased from 5.44 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 96 - HB3 GLN 101 far 0 61 0 - 5.7-6.5 QD2 LEU 96 - HB3 GLU 125 far 0 92 0 - 8.3-12.4 Violated in 20 structures by 0.53 A. Peak 4065 from c13no.peaks (0.55, 1.94, 29.90 ppm; 4.73 A): 1 out of 2 assignments used, quality = 0.65: QD1 LEU 96 + HB3 GLN 101 OK 65 65 100 100 3.4-4.1 4062/1.8=80, 3331/3.0=79...(20) QD1 LEU 96 - HB3 GLU 125 far 0 96 0 - 8.0-12.3 Violated in 0 structures by 0.00 A. Peak 4066 from c13no.peaks (4.59, 1.94, 29.90 ppm; 3.89 A): 1 out of 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 - 8.5-9.4 HA GLU 125 - HB3 GLN 101 far 0 71 0 - 10.0-17.9 Violated in 0 structures by 0.00 A. Peak 4067 from c13no.peaks (1.94, 2.30, 36.37 ppm; 2.91 A): 1 out of 8 assignments used, quality = 1.00: HB3 GLU 125 + QG GLU 125 OK 100 100 100 100 2.1-2.5 2.5=100 HB2 ARG 74 - HG3 GLU 76 lone 0 69 75 0 2.2-4.7 HG LEU 122 - QG GLU 125 far 0 100 0 - 3.3-9.8 HB3 ARG 103 - QG GLU 125 far 0 81 0 - 4.3-10.4 HB3 GLN 101 - QG GLU 125 far 0 95 0 - 6.7-16.4 HB VAL 104 - QG GLU 125 far 0 63 0 - 7.1-12.2 QB ARG 46 - QG GLU 425 far 0 95 0 - 7.9-20.8 HG LEU 118 - QG GLU 125 far 0 100 0 - 8.8-15.6 Violated in 0 structures by 0.00 A. Peak 4068 from c13no.peaks (2.06, 2.30, 36.37 ppm; 2.57 A): 1 out of 8 assignments used, quality = 0.99: HB2 GLU 125 + QG GLU 125 OK 99 99 100 100 2.1-2.5 2.5=100 QG PRO 126 - QG GLU 125 far 0 100 0 - 2.9-5.4 QB GLU 99 - QG GLU 125 far 0 83 0 - 3.4-13.6 QB PRO 75 - HG3 GLU 76 far 0 56 0 - 5.7-6.9 QB GLN 105 - QG GLU 125 far 0 60 0 - 7.1-15.2 HB2 GLN 101 - QG GLU 125 far 0 98 0 - 7.6-16.4 HG3 GLN 101 - QG GLU 125 far 0 95 0 - 7.9-16.6 QG PRO 38 - HG3 GLU 76 far 0 62 0 - 9.6-14.8 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 7 assignments used, quality = 1.00: QG GLU 125 + HB3 GLU 125 OK 100 100 100 100 2.1-2.5 2.5=100 HG2 PRO 97 - HB3 GLN 101 far 0 50 0 - 5.5-7.4 QG GLU 125 - HB3 GLN 101 far 0 72 0 - 6.7-16.4 HB2 PRO 126 - HB3 GLU 125 far 0 99 0 - 6.7-7.8 HG2 PRO 97 - HB3 GLU 125 far 0 78 0 - 6.9-16.4 QB GLN 107 - HB3 GLU 125 far 0 99 0 - 8.7-14.9 QB GLN 107 - HB3 GLN 101 far 0 70 0 - 9.4-10.9 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 7 assignments used, quality = 1.00: QG GLU 125 + HB2 GLU 125 OK 100 100 100 100 2.1-2.5 2.5=100 HG2 PRO 97 - HB2 GLN 101 far 0 59 0 - 5.1-6.7 HB2 PRO 126 - HB2 GLU 125 far 0 99 0 - 5.2-7.7 HG2 PRO 97 - HB2 GLU 125 far 0 78 0 - 7.4-17.9 QG GLU 125 - HB2 GLN 101 far 0 84 0 - 7.6-16.4 QB GLN 107 - HB2 GLU 125 far 0 99 0 - 8.5-15.9 QB GLN 107 - HB2 GLN 101 far 0 82 0 - 9.2-10.9 Violated in 0 structures by 0.00 A. Peak 4071 from c13no.peaks (8.25, 1.94, 29.90 ppm; 4.39 A): 1 out of 1 assignment used, quality = 1.00: H GLU 125 + HB3 GLU 125 OK 100 100 100 100 2.6-3.4 3.6=100 Violated in 0 structures by 0.00 A. Peak 4072 from c13no.peaks (8.26, 2.06, 29.90 ppm; 4.50 A): 1 out of 1 assignment used, quality = 0.96: H GLU 125 + HB2 GLU 125 OK 96 96 100 100 2.9-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 4073 from c13no.peaks (8.47, 1.94, 29.90 ppm; 3.90 A): 1 out of 5 assignments used, quality = 0.46: H GLN 101 + HB3 GLN 101 OK 46 46 100 100 2.5-2.7 4.0=94, 4074/1.8=82...(13) H GLY 127 - HB3 GLU 125 far 0 89 0 - 4.5-7.8 H GLN 101 - HB3 GLU 125 far 0 73 0 - 6.2-14.3 H GLU 53 - HB3 GLU 425 far 0 71 0 - 9.1-15.3 H GLN 59 - HB3 GLN 101 far 0 58 0 - 9.9-11.8 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 4 assignments used, quality = 0.55: H GLN 101 + HB2 GLN 101 OK 55 55 100 99 2.2-2.6 4.0=74, 4073/1.8=65...(15) H GLY 127 - HB2 GLU 125 far 13 89 15 - 2.8-7.9 H GLN 101 - HB2 GLU 125 far 0 73 0 - 7.3-15.5 H GLN 59 - HB2 GLN 101 far 0 69 0 - 8.2-10.1 Violated in 0 structures by 0.00 A. Peak 4075 from c13no.peaks (4.45, 1.98, 32.16 ppm; 3.61 A): 2 out of 2 assignments used, quality = 1.00: HA PRO 126 + HB3 PRO 126 OK 99 99 100 100 2.3-2.3 2.3=100 HA PRO 109 + HB2 PRO 109 OK 84 84 100 100 2.3-2.3 2.3=100 Violated in 0 structures by 0.00 A. Peak 4077 from c13no.peaks (3.81, 1.98, 32.16 ppm; 3.96 A increased from 3.52 A): 1 out of 8 assignments used, quality = 0.99: HD2 PRO 126 + HB3 PRO 126 OK 99 99 100 100 3.0-3.9 3.0=100 HA2 GLY 110 - HB2 PRO 109 far 0 97 0 - 5.8-5.8 QA GLY 128 - HB3 PRO 126 far 0 73 0 - 6.0-8.0 HA VAL 104 - HB2 PRO 109 far 0 84 0 - 6.4-7.6 HA GLU 113 - HB2 PRO 109 far 0 86 0 - 7.3-7.8 HD3 PRO 112 - HB2 PRO 109 far 0 95 0 - 8.1-8.3 QA GLY 128 - HB2 PRO 109 far 0 69 0 - 8.9-20.5 HA VAL 104 - HB3 PRO 126 far 0 89 0 - 8.9-17.6 Violated in 0 structures by 0.00 A. Peak 4078 from c13no.peaks (3.73, 1.98, 32.16 ppm; 3.91 A): 1 out of 2 assignments used, quality = 1.00: HD3 PRO 126 + HB3 PRO 126 OK 100 100 100 100 3.0-3.0 3.0=100 HA LEU 93 - HB2 PRO 109 far 0 71 0 - 6.7-8.6 Violated in 0 structures by 0.00 A. Peak 4079 from c13no.peaks (4.44, 3.73, 50.93 ppm; 4.52 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 126 + HD3 PRO 126 OK 100 100 100 100 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 4080 from c13no.peaks (4.44, 3.82, 50.93 ppm; 4.20 A): 1 out of 2 assignments used, quality = 1.00: HA PRO 126 + HD2 PRO 126 OK 100 100 100 100 3.6-4.1 3.6=100 HA GLU 41 - HD2 PRO 40 far 0 38 0 - 5.3-5.5 Violated in 0 structures by 0.00 A. Peak 4081 from c13no.peaks (4.45, 2.07, 27.63 ppm; 4.59 A): 1 out of 2 assignments used, quality = 0.99: HA PRO 126 + QG PRO 126 OK 99 99 100 100 3.5-3.5 3.5=100 HA3 GLY 57 - QG PRO 426 far 0 78 0 - 9.8-18.5 Violated in 0 structures by 0.00 A. Peak 4082 from c13no.peaks (4.59, 3.73, 50.93 ppm; 2.96 A): 1 out of 2 assignments used, quality = 0.84: HA GLU 125 + HD3 PRO 126 OK 84 100 100 84 2.1-2.9 4083/1.8=65, 3.8=48, 1453/2.2=10 HA ASP 120 - HD3 PRO 126 far 0 60 0 - 5.0-14.5 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 3 assignments used, quality = 0.86: HA GLU 125 + HD2 PRO 126 OK 86 100 100 86 2.0-2.5 4082/1.8=69, 3.8=51, 1453/2.2=10 HA ASP 120 - HD2 PRO 126 far 0 60 0 - 5.5-13.8 HA PRO 58 - HD3 PRO 98 far 0 78 0 - 8.8-10.6 Violated in 0 structures by 0.00 A. Peak 4085 from c13no.peaks (8.57, 1.98, 32.16 ppm; 4.06 A): 0 out of 2 assignments used, quality = 0.00: H GLN 105 - HB2 PRO 109 far 0 96 0 - 8.4-9.6 H GLN 105 - HB3 PRO 126 far 0 99 0 - 9.7-19.2 Violated in 20 structures by 4.85 A. Peak 4087 from c13no.peaks (2.38, 2.05, 34.43 ppm; 2.87 A): 2 out of 4 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 OK 48 71 100 67 2.1-2.5 2.3/1229=27...(7) HB2 PRO 98 - HG3 GLN 101 far 0 73 0 - 6.8-7.4 HB2 PRO 58 - HG3 GLN 101 far 0 87 0 - 8.1-9.2 Violated in 0 structures by 0.00 A. Peak 4088 from c13no.peaks (2.05, 2.05, 34.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLN 101 + HG3 GLN 101 OK 100 100 - 100 Peak 4089 from c13no.peaks (3.56, 2.05, 34.43 ppm; 3.75 A): 1 out of 1 assignment used, quality = 1.00: HA GLN 101 + HG3 GLN 101 OK 100 100 100 100 2.8-3.0 3.9=91, 656/1.8=78...(17) Violated in 0 structures by 0.00 A. Peak 4090 from c13no.peaks (1.56, 2.05, 34.43 ppm; 4.42 A): 0 out of 3 assignments used, quality = 0.00: HB2 LEU 96 - HG3 GLN 101 far 0 87 0 - 5.5-5.9 HG12 ILE 100 - HG3 GLN 101 far 0 92 0 - 5.9-7.6 HB3 LEU 122 - HG3 GLN 101 far 0 99 0 - 8.2-10.7 Violated in 20 structures by 0.99 A. Peak 4091 from c13no.peaks (1.47, 2.05, 34.43 ppm; 5.04 A increased from 4.48 A): 1 out of 2 assignments used, quality = 0.72: QB ALA 102 + HG3 GLN 101 OK 72 76 95 100 4.3-5.0 2.9/4104=74, 2.1/4094=64...(10) HB3 LEU 118 - HG3 GLN 101 far 0 100 0 - 8.1-9.6 Violated in 3 structures by 0.02 A. Peak 4092 from c13no.peaks (0.55, 2.05, 34.43 ppm; 4.44 A): 1 out of 1 assignment used, quality = 0.93: QD1 LEU 96 + HG3 GLN 101 OK 93 93 100 100 3.6-4.3 3503/1.8=88...(14) Violated in 0 structures by 0.00 A. Peak 4093 from c13no.peaks (0.89, 2.05, 34.43 ppm; 4.08 A): 1 out of 7 assignments used, quality = 0.83: QQG VAL 104 + HG3 GLN 101 OK 83 83 100 100 2.6-3.3 3596/1.8=64, 3517/3.0=60...(10) QD1 LEU 122 - HG3 GLN 101 far 0 76 0 - 5.3-6.9 QD2 LEU 122 - HG3 GLN 101 far 0 73 0 - 6.2-9.1 QD1 ILE 100 - HG3 GLN 101 far 0 96 0 - 6.2-7.7 QG2 ILE 100 - HG3 GLN 101 far 0 99 0 - 6.7-7.5 HB3 LEU 96 - HG3 GLN 101 far 0 63 0 - 7.2-7.6 QD2 LEU 118 - HG3 GLN 101 far 0 76 0 - 9.1-9.9 Violated in 0 structures by 0.00 A. Peak 4094 from c13no.peaks (4.16, 2.05, 34.43 ppm; 4.41 A): 2 out of 4 assignments used, quality = 0.77: HA ALA 102 + HG3 GLN 101 OK 68 71 98 99 3.4-4.0 2.1/4091=59, 3.0/4104=59...(10) HA PRO 98 + HG3 GLN 101 OK 26 100 28 95 4.3-4.9 476/3.5=52, 478/3.5=51...(6) HA ARG 103 - HG3 GLN 101 far 0 71 0 - 7.0-7.3 HA GLU 99 - HG3 GLN 101 far 0 99 0 - 7.8-8.2 Violated in 0 structures by 0.00 A. Peak 4095 from c13no.peaks (4.16, 2.38, 34.43 ppm; 3.77 A): 1 out of 9 assignments used, quality = 0.42: HA ALA 102 + QG GLN 105 OK 42 43 100 99 1.9-2.3 2.1/4097=65, 1587/2.1=54...(11) HA PRO 98 - QG GLN 105 far 0 70 0 - 4.6-5.3 HA ALA 102 - HG2 GLN 101 far 0 71 0 - 5.1-5.6 HA PRO 98 - HG2 GLN 101 far 0 100 0 - 5.2-5.7 HA ARG 103 - QG GLN 105 far 0 43 0 - 5.2-5.6 HA GLU 99 - QG GLN 105 far 0 69 0 - 7.2-7.9 HA ARG 103 - HG2 GLN 101 far 0 71 0 - 8.1-8.3 HA GLU 99 - HG2 GLN 101 far 0 99 0 - 8.7-8.9 HA PHE 50 - HG2 GLN 101 far 0 90 0 - 9.7-13.8 Violated in 0 structures by 0.00 A. Peak 4096 from c13no.peaks (1.57, 2.38, 34.43 ppm; 3.81 A): 0 out of 7 assignments used, quality = 0.00: HB2 LEU 96 - HG2 GLN 101 far 0 71 0 - 4.5-5.1 HG12 ILE 100 - HG2 GLN 101 far 0 99 0 - 5.4-7.3 HB2 LEU 96 - QG GLN 105 far 0 43 0 - 6.5-7.3 HG12 ILE 100 - QG GLN 105 far 0 68 0 - 6.9-8.6 HB3 LEU 122 - QG GLN 105 far 0 71 0 - 7.6-9.2 HB3 LEU 122 - HG2 GLN 101 far 0 100 0 - 8.3-10.8 QB ALA 63 - HG2 GLN 401 far 0 83 0 - 9.2-11.3 Violated in 20 structures by 0.70 A. Peak 4097 from c13no.peaks (1.47, 2.38, 34.43 ppm; 3.94 A): 1 out of 4 assignments used, quality = 0.45: QB ALA 102 + QG GLN 105 OK 45 46 98 99 3.5-3.8 2.1/4095=74, ~1587=49...(9) QB ALA 102 - HG2 GLN 101 far 0 76 0 - 5.6-6.1 HB3 LEU 118 - QG GLN 105 far 0 70 0 - 7.0-8.0 HB3 LEU 118 - HG2 GLN 101 far 0 100 0 - 7.8-9.2 Violated in 0 structures by 0.00 A. Peak 4098 from c13no.peaks (2.06, 2.38, 34.43 ppm; 2.49 A): 3 out of 11 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 91 100 100 91 2.3-2.5 437=64, 3.0/656=25...(10) HG3 GLN 101 + QG GLN 105 OK 33 70 98 48 2.1-2.5 4087=21, 1229/2.3=19...(5) HB2 GLN 101 - QG GLN 105 far 0 71 0 - 4.3-5.0 HB3 PRO 58 - HG2 GLN 101 far 0 85 0 - 6.8-7.7 QB GLU 99 - QG GLN 105 far 0 66 0 - 8.0-8.4 QB GLU 99 - HG2 GLN 101 far 0 97 0 - 8.2-9.0 HB3 PRO 97 - HG2 GLN 101 far 0 81 0 - 8.3-8.7 HB3 PRO 97 - QG GLN 105 far 0 50 0 - 9.4-9.8 HB3 PRO 58 - QG GLN 105 far 0 53 0 - 9.6-10.8 HB2 GLU 125 - QG GLN 105 far 0 70 0 - 9.7-15.8 Violated in 0 structures by 0.00 A. Peak 4099 from c13no.peaks (1.96, 2.05, 34.43 ppm; 3.19 A): 1 out of 8 assignments used, quality = 0.96: HB3 GLN 101 + HG3 GLN 101 OK 96 96 100 100 2.4-2.6 3.0=100 HB VAL 104 - HG3 GLN 101 far 0 100 0 - 5.4-6.4 HB3 PRO 98 - HG3 GLN 101 far 0 68 0 - 6.1-6.8 HG LEU 122 - HG3 GLN 101 far 0 63 0 - 8.4-10.6 HG LEU 118 - HG3 GLN 101 far 0 63 0 - 9.0-10.0 QB ARG 123 - HG3 GLN 101 far 0 97 0 - 9.0-12.6 HB3 GLU 125 - HG3 GLN 101 far 0 65 0 - 9.6-16.8 HB2 PRO 109 - HG3 GLN 101 far 0 63 0 - 10.0-11.7 Violated in 0 structures by 0.00 A. Peak 4100 from c13no.peaks (6.71, 2.05, 34.43 ppm; 4.35 A): 2 out of 2 assignments used, quality = 1.00: HE22 GLN 101 + HG3 GLN 101 OK 99 99 100 100 4.0-4.1 3.5=100 HE22 GLN 105 + HG3 GLN 101 OK 93 97 100 97 2.6-3.7 1229=93, 2.3/4087=31, ~1221=27 Violated in 0 structures by 0.00 A. Peak 4101 from c13no.peaks (6.92, 2.05, 34.43 ppm; 5.50 A increased from 5.25 A): 0 out of 4 assignments used, quality = 0.00: H LEU 96 - HG3 GLN 101 far 10 97 10 - 5.3-6.5 QD PHE 92 - HG3 GLN 101 far 0 99 0 - 6.8-7.7 HE22 GLN 107 - HG3 GLN 101 far 0 71 0 - 7.9-9.3 HE22 GLN 59 - HG3 GLN 101 far 0 97 0 - 8.1-10.0 Violated in 9 structures by 0.11 A. Peak 4102 from c13no.peaks (7.36, 2.05, 34.43 ppm; 5.36 A increased from 5.04 A): 1 out of 2 assignments used, quality = 1.00: H ARG 103 + HG3 GLN 101 OK 100 100 100 100 4.9-5.2 244/4089=79, 230/4104=78...(6) H ILE 100 - HG3 GLN 101 far 0 100 0 - 6.6-6.8 Violated in 1 structures by 0.00 A. Peak 4103 from c13no.peaks (7.62, 2.05, 34.43 ppm; 3.94 A): 1 out of 4 assignments used, quality = 1.00: HE21 GLN 101 + HG3 GLN 101 OK 100 100 100 100 3.4-3.5 3.5=100 H ALA 95 - HG3 GLN 101 far 0 97 0 - 5.9-6.5 HE21 GLN 59 - HG3 GLN 101 far 0 99 0 - 9.2-10.8 H LEU 122 - HG3 GLN 101 far 0 83 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 4104 from c13no.peaks (8.08, 2.05, 34.43 ppm; 4.67 A): 1 out of 2 assignments used, quality = 1.00: H ALA 102 + HG3 GLN 101 OK 100 100 100 100 3.3-4.0 1214/3.0=85, 3.6/4089=72...(12) H GLY 106 - HG3 GLN 101 far 0 96 0 - 6.4-6.7 Violated in 0 structures by 0.00 A. Peak 4105 from c13no.peaks (8.50, 2.05, 34.43 ppm; 4.58 A increased from 4.07 A): 1 out of 2 assignments used, quality = 1.00: H GLN 101 + HG3 GLN 101 OK 100 100 100 100 4.4-4.5 1134/3.0=90, 1135/3.0=88...(12) H ALA 116 - HG3 GLN 101 far 0 100 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 4106 from c13no.peaks (6.71, 2.38, 34.43 ppm; 3.69 A): 2 out of 4 assignments used, quality = 0.87: HE22 GLN 105 + QG GLN 105 OK 65 65 100 100 3.2-3.2 2.3=100 HE22 GLN 101 + HG2 GLN 101 OK 64 99 65 100 3.7-3.8 3.5=100 HE22 GLN 105 - HG2 GLN 101 far 5 97 5 - 2.7-4.8 HE22 GLN 101 - QG GLN 105 far 0 68 0 - 5.2-5.8 Violated in 0 structures by 0.00 A. Peak 4107 from c13no.peaks (7.62, 2.38, 34.43 ppm; 3.56 A): 1 out of 9 assignments used, quality = 1.00: HE21 GLN 101 + HG2 GLN 101 OK 100 100 100 100 2.8-3.0 3.5=100 H ALA 95 - HG2 GLN 101 far 0 97 0 - 4.2-5.0 HE21 GLN 101 - QG GLN 105 far 0 70 0 - 4.9-5.5 H ALA 95 - QG GLN 105 far 0 65 0 - 6.9-8.0 HE21 GLN 59 - HG2 GLN 101 far 0 99 0 - 7.5-9.2 H LEU 122 - QG GLN 105 far 0 52 0 - 9.3-10.1 H LEU 122 - HG2 GLN 101 far 0 83 0 - 9.5-10.8 H GLY 57 - HG2 GLN 401 far 0 98 0 - 9.5-10.8 HE21 GLN 59 - QG GLN 105 far 0 68 0 - 9.8-11.5 Violated in 0 structures by 0.00 A. Peak 4108 from c13no.peaks (8.08, 2.38, 34.43 ppm; 4.37 A): 2 out of 4 assignments used, quality = 0.88: H ALA 102 + QG GLN 105 OK 68 70 98 99 3.5-3.9 3.0/4095=74, 2.9/4097=71...(9) H GLY 106 + QG GLN 105 OK 61 63 98 99 4.1-4.3 4.7=83, 3.6/460=52...(5) H ALA 102 - HG2 GLN 101 far 0 100 0 - 4.5-5.0 H GLY 106 - HG2 GLN 101 far 0 96 0 - 7.5-7.9 Violated in 0 structures by 0.00 A. Peak 4109 from c13no.peaks (8.50, 2.38, 34.43 ppm; 4.53 A increased from 3.81 A): 1 out of 6 assignments used, quality = 1.00: H GLN 101 + HG2 GLN 101 OK 100 100 100 100 4.1-4.5 1134/3.0=89, 1135/3.0=87...(12) H GLN 101 - QG GLN 105 far 0 70 0 - 5.1-5.6 H ALA 116 - HG2 GLN 101 far 0 100 0 - 8.3-9.8 H GLN 59 - HG2 GLN 101 far 0 96 0 - 8.5-9.9 H GLY 127 - QG GLN 105 far 0 63 0 - 8.6-18.0 H ALA 116 - QG GLN 105 far 0 70 0 - 9.5-10.5 Violated in 0 structures by 0.00 A. Peak 2 from c13ar.peaks (7.24, 7.24, 132.05 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 47 + QD PHE 47 OK 100 100 - 100 Peak 3 from c13ar.peaks (7.37, 7.37, 131.27 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE PHE 47 + QE PHE 47 OK 100 100 - 100 Peak 4 from c13ar.peaks (7.29, 7.29, 130.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE PHE 50 + QE PHE 50 OK 100 100 - 100 Peak 5 from c13ar.peaks (7.02, 7.02, 132.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 50 + QD PHE 50 OK 100 100 - 100 Peak 6 from c13ar.peaks (6.82, 6.82, 132.56 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD TYR 52 + QD TYR 52 OK 100 100 - 100 Peak 7 from c13ar.peaks (6.92, 6.92, 131.53 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 92 + QD PHE 92 OK 100 100 - 100 Peak 8 from c13ar.peaks (7.05, 7.05, 131.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE PHE 92 + QE PHE 92 OK 100 100 - 100 Peak 9 from c13ar.peaks (7.18, 7.18, 129.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ PHE 47 + HZ PHE 47 OK 100 100 - 100 Peak 10 from c13ar.peaks (6.89, 6.89, 128.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ PHE 92 + HZ PHE 92 OK 100 100 - 100 Peak 11 from c13ar.peaks (7.18, 7.18, 126.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD1 TRP 72 + HD1 TRP 72 OK 100 100 - 100 Peak 12 from c13ar.peaks (7.40, 7.40, 125.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HH2 TRP 72 + HH2 TRP 72 OK 100 100 - 100 Peak 13 from c13ar.peaks (7.10, 7.10, 120.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ3 TRP 72 + HZ3 TRP 72 OK 100 100 - 100 Peak 14 from c13ar.peaks (7.04, 7.04, 120.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 HIS 51 + HD2 HIS 51 OK 100 100 - 100 Peak 15 from c13ar.peaks (6.54, 6.54, 118.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE TYR 52 + QE TYR 52 OK 100 100 - 100 Peak 16 from c13ar.peaks (7.36, 7.36, 113.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ2 TRP 72 + HZ2 TRP 72 OK 100 100 - 100 Peak 17 from c13ar.peaks (8.16, 8.16, 137.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE1 HIS 51 + HE1 HIS 51 OK 100 100 - 100 Peak 18 from c13ar.peaks (7.11, 7.11, 120.14 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE3 TRP 72 + HE3 TRP 72 OK 100 100 - 100 Peak 39 from c13ar.peaks (6.55, 6.82, 132.56 ppm; 2.40 A): 1 out of 2 assignments used, quality = 0.93: QE TYR 52 + QD TYR 52 OK 93 93 100 100 2.2-2.2 2.2=100 QE TYR 52 - QD TYR 352 far 0 93 0 - 3.6-4.7 Violated in 0 structures by 0.00 A. Peak 40 from c13ar.peaks (3.82, 6.82, 132.56 ppm; 4.00 A increased from 3.20 A): 3 out of 9 assignments used, quality = 0.97: HD2 PRO 97 + QD TYR 52 OK 82 100 83 100 2.5-4.4 1.8/241=83, 3423/2.2=52...(12) HD3 PRO 58 + QD TYR 52 OK 69 100 70 100 2.5-4.5 3.0/245=67, 3.6/42=53...(16) HD3 PRO 58 + QD TYR 352 OK 42 100 50 85 2.5-4.7 1715/8175=34, 2161=24...(11) HA GLU 54 - QD TYR 52 far 0 97 0 - 4.2-5.1 HA GLU 54 - QD TYR 352 far 0 97 0 - 5.6-7.4 HD3 PRO 98 - QD TYR 52 far 0 92 0 - 6.7-8.2 HD2 PRO 97 - QD TYR 352 far 0 100 0 - 7.0-7.9 QA GLY 128 - QD TYR 352 far 0 87 0 - 8.6-20.1 QA GLY 128 - QD TYR 52 far 0 87 0 - 9.7-19.9 Violated in 0 structures by 0.00 A. Peak 41 from c13ar.peaks (4.10, 6.82, 132.56 ppm; 3.65 A increased from 2.92 A): 3 out of 4 assignments used, quality = 1.00: HA TYR 52 + QD TYR 52 OK 99 100 100 99 2.6-3.6 3.7=93, 2073/61=54...(7) HD2 PRO 58 + QD TYR 52 OK 63 98 65 98 2.7-4.0 3.0/245=57, 3.6/42=45...(15) HD2 PRO 58 + QD TYR 352 OK 29 98 40 75 3.2-5.2 8166/8175=32...(11) HA TYR 52 - QD TYR 352 far 0 100 0 - 8.1-9.3 Violated in 0 structures by 0.00 A. Peak 42 from c13ar.peaks (4.62, 6.82, 132.56 ppm; 3.87 A): 1 out of 2 assignments used, quality = 0.90: HA PRO 58 + QD TYR 52 OK 90 96 100 94 2.0-3.1 2.3/245=74, ~232=42...(8) HA PRO 58 - QD TYR 352 far 0 96 0 - 6.3-7.5 Violated in 0 structures by 0.00 A. Peak 44 from c13ar.peaks (4.27, 6.82, 132.56 ppm; 3.66 A): 1 out of 7 assignments used, quality = 0.64: HB THR 56 + QD TYR 52 OK 64 73 100 87 2.0-3.5 2.1/248=50, 4.1/63=35...(6) HA THR 56 - QD TYR 52 far 9 95 10 - 3.6-4.9 HA ALA 55 - QD TYR 52 far 0 95 0 - 4.1-5.1 HA ALA 55 - QD TYR 352 far 0 95 0 - 5.0-6.4 HA THR 56 - QD TYR 352 far 0 95 0 - 6.4-9.7 HB THR 56 - QD TYR 352 far 0 73 0 - 7.6-9.2 HA ALA 117 - QD TYR 352 far 0 71 0 - 9.1-10.7 Violated in 0 structures by 0.00 A. Peak 46 from c13ar.peaks (4.62, 6.54, 118.07 ppm; 3.34 A): 0 out of 2 assignments used, quality = 0.00: HA PRO 58 - QE TYR 52 far 0 99 0 - 3.8-4.9 HA PRO 58 - QE TYR 352 far 0 99 0 - 5.3-7.2 Violated in 20 structures by 1.14 A. Peak 47 from c13ar.peaks (4.27, 6.54, 118.07 ppm; 4.66 A increased from 3.73 A): 3 out of 6 assignments used, quality = 0.92: HA ALA 55 + QE TYR 352 OK 75 95 93 85 2.8-4.7 2.1/235=82, 2124/400=10...(4) HA ALA 55 + QE TYR 52 OK 58 95 73 84 3.1-5.0 2117/2183=47, ~247=41...(4) HB THR 56 + QE TYR 52 OK 26 73 35 99 3.8-5.5 44/2.2=92, 2.1/1769=56...(6) HA THR 56 - QE TYR 52 far 9 95 10 - 4.4-7.0 HA THR 56 - QE TYR 352 far 2 95 3 - 4.8-8.5 HB THR 56 - QE TYR 352 far 0 73 0 - 5.8-7.8 Violated in 0 structures by 0.00 A. Peak 48 from c13ar.peaks (4.11, 6.54, 118.07 ppm; 4.36 A increased from 3.48 A): 2 out of 4 assignments used, quality = 0.91: HD2 PRO 58 + QE TYR 52 OK 85 92 93 99 2.4-4.6 3.0/232=76, ~245=44...(16) HD2 PRO 58 + QE TYR 352 OK 42 92 50 92 1.8-5.4 8166/8176=41...(15) HA TYR 52 - QE TYR 52 far 0 100 0 - 4.7-5.5 HA TYR 52 - QE TYR 352 far 0 100 0 - 6.4-8.0 Violated in 0 structures by 0.00 A. Peak 49 from c13ar.peaks (3.83, 6.54, 118.07 ppm; 3.45 A increased from 3.07 A): 4 out of 9 assignments used, quality = 0.99: HD2 PRO 97 + QE TYR 52 OK 93 99 95 99 1.7-3.6 1.8/228=51, ~241=38...(14) HA GLU 54 + QE TYR 52 OK 69 99 75 93 2.7-3.6 2183=78, 2184/2.2=29...(7) HD3 PRO 58 + QE TYR 52 OK 42 97 45 95 2.7-4.0 3.0/232=51, 1.8/48=32...(16) HD3 PRO 58 + QE TYR 352 OK 37 97 50 77 2.5-4.5 1715/8176=18...(17) HA GLU 54 - QE TYR 352 far 0 99 0 - 3.7-5.3 HD2 PRO 97 - QE TYR 352 far 0 99 0 - 5.3-6.6 HD3 PRO 98 - QE TYR 52 far 0 97 0 - 7.3-8.7 QA GLY 128 - QE TYR 52 far 0 95 0 - 8.1-18.8 QA GLY 128 - QE TYR 352 far 0 95 0 - 8.3-20.3 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 = 0.54: HA TRP 72 + HD1 TRP 72 OK 54 85 100 64 2.7-3.2 4.6=36, 3.0/220=27...(4) Violated in 0 structures by 0.00 A. Peak 51 from c13ar.peaks (4.70, 7.18, 126.87 ppm; 4.52 A increased from 3.61 A): 1 out of 1 assignment used, quality = 0.96: HA PRO 40 + HD1 TRP 72 OK 96 99 100 98 2.6-4.4 2.2/1567=70, 3.8/221=63...(5) Violated in 0 structures by 0.00 A. Peak 52 from c13ar.peaks (4.47, 7.18, 126.87 ppm; 4.56 A): 1 out of 1 assignment used, quality = 0.73: HA GLU 41 + HD1 TRP 72 OK 73 99 93 79 2.3-4.6 160/54=47, 5.0/1567=42 Violated in 1 structures by 0.00 A. Peak 53 from c13ar.peaks (4.04, 7.18, 126.87 ppm; 4.70 A): 0 out of 4 assignments used, quality = 0.00: HA2 GLY 39 - HD1 TRP 72 far 0 85 0 - 6.5-7.5 HA ALA 43 - HD1 TRP 72 far 0 100 0 - 6.6-8.4 HA ALA 42 - HD1 TRP 72 far 0 90 0 - 6.6-8.7 HA LEU 68 - HD1 TRP 72 far 0 73 0 - 8.7-10.2 Violated in 20 structures by 1.43 A. Peak 54 from c13ar.peaks (8.44, 7.18, 126.87 ppm; 5.17 A increased from 4.13 A): 1 out of 1 assignment used, quality = 0.77: H ARG 44 + HD1 TRP 72 OK 77 87 90 99 3.6-5.3 647=80, 160/52=68...(6) Violated in 3 structures by 0.02 A. Peak 55 from c13ar.peaks (6.82, 6.54, 118.07 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: QD TYR 52 + QE TYR 52 OK 100 100 100 100 2.2-2.2 2.2=100 QD TYR 52 - QE TYR 352 far 0 100 0 - 3.6-4.7 Violated in 0 structures by 0.00 A. Peak 56 from c13ar.peaks (7.34, 6.54, 118.07 ppm; 4.14 A): 0 out of 3 assignments used, quality = 0.00: H ILE 100 - QE TYR 52 far 0 81 0 - 5.8-7.2 H ILE 100 - QE TYR 352 far 0 81 0 - 8.9-9.6 H ARG 103 - QE TYR 52 far 0 90 0 - 9.7-11.0 Violated in 20 structures by 2.41 A. Peak 57 from c13ar.peaks (7.75, 6.54, 118.07 ppm; 4.20 A): 0 out of 3 assignments used, quality = 0.00: H HIS 51 - QE TYR 52 far 0 81 0 - 8.4-8.9 H GLY 94 - QE TYR 52 far 0 60 0 - 8.7-9.9 H HIS 51 - QE TYR 352 far 0 81 0 - 9.9-11.6 Violated in 20 structures by 3.56 A. Peak 58 from c13ar.peaks (7.65, 6.54, 118.07 ppm; 4.50 A): 0 out of 4 assignments used, quality = 0.00: HE21 GLN 101 - QE TYR 52 far 0 63 0 - 6.4-7.7 HE21 GLN 64 - QE TYR 352 far 0 100 0 - 9.6-13.2 HE21 GLN 64 - QE TYR 52 far 0 100 0 - 9.9-11.6 HE21 GLN 101 - QE TYR 352 far 0 63 0 - 10.0-11.0 Violated in 20 structures by 2.31 A. Peak 59 from c13ar.peaks (8.46, 6.54, 118.07 ppm; 5.04 A increased from 4.04 A): 2 out of 4 assignments used, quality = 1.00: H GLU 53 + QE TYR 52 OK 99 99 100 100 3.5-4.9 61/2.2=98, 2073/2068=57...(6) H GLU 54 + QE TYR 52 OK 86 87 100 99 3.7-5.0 2.9/2183=89, 3.3/2193=52...(5) H GLU 54 - QE TYR 352 far 0 87 0 - 5.6-6.8 H GLU 53 - QE TYR 352 far 0 99 0 - 5.6-7.2 Violated in 0 structures by 0.00 A. Peak 60 from c13ar.peaks (7.30, 6.82, 132.56 ppm; 3.46 A): 0 out of 2 assignments used, quality = 0.00: QE PHE 50 - QD TYR 52 far 0 93 0 - 3.7-5.5 QE PHE 50 - QD TYR 352 far 0 93 0 - 7.3-9.1 Violated in 20 structures by 1.52 A. Peak 61 from c13ar.peaks (8.46, 6.82, 132.56 ppm; 3.55 A): 1 out of 4 assignments used, quality = 0.93: H GLU 53 + QD TYR 52 OK 93 99 100 94 2.1-3.4 150=51, 2073/3.7=48...(7) H GLU 54 - QD TYR 52 far 0 87 0 - 4.0-4.8 H GLU 54 - QD TYR 352 far 0 87 0 - 7.6-8.8 H GLU 53 - QD TYR 352 far 0 99 0 - 7.6-8.9 Violated in 0 structures by 0.00 A. Peak 62 from c13ar.peaks (8.31, 6.82, 132.56 ppm; 3.94 A increased from 3.71 A): 1 out of 2 assignments used, quality = 0.74: H TYR 52 + QD TYR 52 OK 74 89 85 98 2.6-4.0 791/2.1=76, 149=70...(5) H TYR 52 - QD TYR 352 far 0 89 0 - 8.6-9.7 Violated in 1 structures by 0.00 A. Peak 63 from c13ar.peaks (7.72, 6.82, 132.56 ppm; 4.34 A): 1 out of 4 assignments used, quality = 0.95: H THR 56 + QD TYR 52 OK 95 99 100 96 2.8-3.8 4.1/44=58, 818/248=51...(5) H HIS 51 - QD TYR 52 far 0 100 0 - 6.3-6.9 H THR 56 - QD TYR 352 far 0 99 0 - 6.9-8.5 H ALA 63 - QD TYR 52 far 0 100 0 - 9.1-10.3 Violated in 0 structures by 0.00 A. Peak 64 from c13ar.peaks (4.25, 8.16, 137.22 ppm; 4.36 A): 1 out of 3 assignments used, quality = 0.54: HA GLU 53 + HE1 HIS 51 OK 54 78 85 81 2.6-4.6 3.0/260=61, 3.4/258=51 HA ALA 55 - HE1 HIS 351 far 0 73 0 - 7.0-13.9 HA THR 56 - HE1 HIS 51 far 0 100 0 - 9.1-10.3 Violated in 3 structures by 0.03 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 - 8.7-14.6 Violated in 20 structures by 7.62 A. Peak 66 from c13ar.peaks (8.21, 7.04, 120.66 ppm; 4.55 A): 0 out of 0 assignments used, quality = 0.00: Peak 67 from c13ar.peaks (4.24, 7.04, 120.66 ppm; 4.07 A): 0 out of 6 assignments used, quality = 0.00: HA GLU 53 - HD2 HIS 51 far 0 100 0 - 4.9-6.6 HA THR 56 - HD2 HIS 51 far 0 90 0 - 7.6-10.6 HA2 GLY 57 - HD2 HIS 351 far 0 60 0 - 8.2-13.9 HA2 GLY 57 - HD2 HIS 51 far 0 60 0 - 9.0-11.4 HA ALA 117 - HD2 HIS 351 far 0 100 0 - 9.3-14.9 HA THR 56 - HD2 HIS 351 far 0 90 0 - 9.6-18.7 Violated in 20 structures by 1.79 A. Peak 69 from c13ar.peaks (4.13, 7.04, 120.66 ppm; 4.28 A): 0 out of 3 assignments used, quality = 0.00: HA TYR 52 - HD2 HIS 51 far 0 63 0 - 5.2-6.2 HA PHE 50 - HD2 HIS 51 far 0 96 0 - 6.1-7.2 HA GLU 99 - HD2 HIS 51 far 0 78 0 - 9.4-16.7 Violated in 20 structures by 1.30 A. Peak 70 from c13ar.peaks (7.03, 7.29, 130.75 ppm; 2.85 A): 1 out of 4 assignments used, quality = 0.99: QD PHE 50 + QE PHE 50 OK 99 99 100 100 2.2-2.2 2.2=100 QE PHE 92 - QE PHE 350 far 0 89 0 - 5.3-6.5 HD2 HIS 51 - QE PHE 50 far 0 100 0 - 5.8-8.7 QE PHE 92 - QE PHE 50 far 0 89 0 - 6.9-8.7 Violated in 0 structures by 0.00 A. Peak 71 from c13ar.peaks (4.32, 7.29, 130.75 ppm; 4.29 A increased from 3.61 A): 1 out of 4 assignments used, quality = 1.00: HA ALA 61 + QE PHE 50 OK 100 100 100 100 3.1-4.3 2258=96, 2.1/266=92...(8) HB THR 56 - QE PHE 50 far 0 65 0 - 4.7-5.6 HA ARG 123 - QE PHE 350 far 0 98 0 - 8.6-12.6 HA LEU 122 - QE PHE 350 far 0 99 0 - 9.2-13.6 Violated in 1 structures by 0.00 A. Peak 72 from c13ar.peaks (4.12, 7.29, 130.75 ppm; 3.66 A): 0 out of 4 assignments used, quality = 0.00: HA TYR 52 - QE PHE 50 far 0 78 0 - 3.8-4.8 HA PHE 50 - QE PHE 50 far 0 87 0 - 4.2-5.2 HA GLN 64 - QE PHE 50 far 0 100 0 - 6.5-9.1 HA ALA 63 - QE PHE 50 far 0 78 0 - 7.4-8.7 Violated in 20 structures by 0.27 A. Peak 74 from c13ar.peaks (7.30, 7.02, 132.31 ppm; 2.60 A): 1 out of 1 assignment used, quality = 0.98: QE PHE 50 + QD PHE 50 OK 98 98 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 75 from c13ar.peaks (7.71, 7.02, 132.31 ppm; 4.00 A increased from 3.77 A): 1 out of 4 assignments used, quality = 0.93: H HIS 51 + QD PHE 50 OK 93 95 100 98 3.3-4.0 142=92, 796/81=68...(4) H ALA 63 - QD PHE 50 far 0 90 0 - 5.4-6.7 H THR 56 - QD PHE 50 far 0 100 0 - 7.1-8.8 H ALA 63 - QD PHE 350 far 0 90 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 76 from c13ar.peaks (7.75, 7.29, 130.75 ppm; 5.21 A increased from 4.38 A): 1 out of 6 assignments used, quality = 0.72: H HIS 51 + QE PHE 50 OK 72 81 100 89 4.3-5.1 142/2.2=78, 796/5.6=50 H ALA 117 - QE PHE 350 far 7 93 8 - 5.0-8.3 H ALA 63 - QE PHE 50 far 2 87 3 - 5.3-6.2 H GLY 94 - QE PHE 50 far 2 60 3 - 5.3-9.3 H ALA 63 - QE PHE 350 far 0 87 0 - 9.1-11.5 H GLU 90 - QE PHE 50 far 0 100 0 - 9.9-13.5 Violated in 0 structures by 0.00 A. Peak 77 from c13ar.peaks (8.51, 7.29, 130.75 ppm; 5.01 A increased from 4.45 A): 1 out of 6 assignments used, quality = 0.70: H GLN 59 + QE PHE 50 OK 70 90 88 89 3.9-6.6 2.9/84=68, ~83=55...(4) H GLN 59 - QE PHE 350 far 0 90 0 - 5.6-6.5 H ALA 116 - QE PHE 350 far 0 100 0 - 6.3-8.5 H GLN 101 - QE PHE 50 far 0 98 0 - 8.6-12.9 H LEU 68 - QE PHE 50 far 0 99 0 - 9.0-11.1 H GLY 127 - QE PHE 350 far 0 90 0 - 10.0-19.9 Violated in 2 structures by 0.08 A. Peak 78 from c13ar.peaks (8.10, 7.29, 130.75 ppm; 5.22 A increased from 4.64 A): 1 out of 2 assignments used, quality = 0.65: H LEU 62 + QE PHE 50 OK 65 71 93 99 4.2-5.3 3.7/266=88, 3.6/71=76...(5) H LEU 62 - QE PHE 350 far 0 71 0 - 9.0-10.7 Violated in 1 structures by 0.01 A. Peak 79 from c13ar.peaks (8.39, 7.02, 132.31 ppm; 4.56 A): 0 out of 3 assignments used, quality = 0.00: H ASP 120 - QD PHE 350 far 0 100 0 - 6.0-9.9 H ARG 48 - QD PHE 50 far 0 76 0 - 6.7-7.5 H ALA 55 - QD PHE 50 far 0 99 0 - 8.8-10.5 Violated in 20 structures by 1.78 A. Peak 80 from c13ar.peaks (8.15, 7.02, 132.31 ppm; 4.89 A increased from 4.61 A): 1 out of 4 assignments used, quality = 0.61: H LEU 62 + QD PHE 50 OK 61 65 98 95 4.0-4.9 3.7/277=77, 2215/83=42...(6) H GLN 64 - QD PHE 50 far 2 87 3 - 4.9-7.1 H LEU 93 - QD PHE 50 far 0 95 0 - 6.9-8.9 HE1 HIS 51 - QD PHE 50 far 0 97 0 - 7.7-9.3 Violated in 0 structures by 0.00 A. Peak 81 from c13ar.peaks (4.14, 7.02, 132.31 ppm; 3.33 A increased from 3.14 A): 1 out of 3 assignments used, quality = 0.88: HA PHE 50 + QD PHE 50 OK 88 100 93 95 2.2-3.4 3.7=72, 796/142=42...(7) HA GLN 64 - QD PHE 50 far 0 83 0 - 6.5-9.1 HA PRO 98 - QD PHE 50 far 0 81 0 - 9.9-12.1 Violated in 1 structures by 0.00 A. Peak 82 from c13ar.peaks (4.46, 7.02, 132.31 ppm; 4.38 A): 0 out of 0 assignments used, quality = 0.00: Peak 83 from c13ar.peaks (3.96, 7.02, 132.31 ppm; 4.01 A): 1 out of 9 assignments used, quality = 0.23: HA GLN 59 + QD PHE 50 OK 23 100 33 70 3.7-5.9 ~77=28, 84/2.2=27...(4) HA GLN 91 - QD PHE 50 far 0 96 0 - 5.7-8.5 HA ARG 46 - QD PHE 50 far 0 76 0 - 5.9-8.5 QA GLY 121 - QD PHE 350 far 0 85 0 - 7.0-10.9 HA GLN 59 - QD PHE 350 far 0 100 0 - 8.4-9.6 HA LEU 89 - QD PHE 50 far 0 78 0 - 8.7-10.6 QA GLY 127 - QD PHE 350 far 0 97 0 - 9.1-19.4 HA PRO 112 - QD PHE 50 far 0 78 0 - 9.2-11.0 HA PRO 112 - QD PHE 350 far 0 78 0 - 9.8-11.3 Violated in 12 structures by 0.45 A. Peak 84 from c13ar.peaks (3.98, 7.29, 130.75 ppm; 5.01 A increased from 4.45 A): 1 out of 10 assignments used, quality = 0.54: HA GLN 59 + QE PHE 50 OK 54 71 83 93 3.8-6.2 2.9/77=68, 83/2.2=51...(4) HA PHE 92 - QE PHE 50 far 2 96 3 - 4.4-7.7 QA GLY 121 - QE PHE 350 far 0 100 0 - 5.5-9.5 HA GLN 91 - QE PHE 50 far 0 97 0 - 6.1-10.5 HA GLN 59 - QE PHE 350 far 0 71 0 - 6.6-8.3 HA ARG 46 - QE PHE 50 far 0 100 0 - 7.9-10.6 QA GLY 127 - QE PHE 350 far 0 95 0 - 8.0-19.7 HA PRO 112 - QE PHE 350 far 0 100 0 - 8.7-10.6 HA PRO 112 - QE PHE 50 far 0 100 0 - 9.5-11.8 HA PHE 92 - QE PHE 350 far 0 96 0 - 9.8-10.5 Violated in 2 structures by 0.07 A. Peak 85 from c13ar.peaks (7.92, 7.18, 129.20 ppm; 4.47 A): 1 out of 1 assignment used, quality = 0.99: H GLN 91 + HZ PHE 47 OK 99 100 100 100 3.1-3.7 1150=87, 3.0/87=50...(11) Violated in 0 structures by 0.00 A. Peak 86 from c13ar.peaks (8.58, 7.18, 129.20 ppm; 5.50 A increased from 4.68 A): 1 out of 1 assignment used, quality = 0.68: H CYS 69 + HZ PHE 47 OK 68 96 73 99 4.7-5.7 200/3.8=75, 91/2.2=74...(4) Violated in 14 structures by 0.10 A. Peak 87 from c13ar.peaks (3.97, 7.18, 129.20 ppm; 5.25 A increased from 4.42 A): 1 out of 5 assignments used, quality = 0.92: HA GLN 91 + HZ PHE 47 OK 92 100 93 100 4.5-5.4 3.0/85=82, 3219/292=64...(7) HA PHE 92 - HZ PHE 47 far 0 73 0 - 6.6-7.6 HA PRO 112 - HZ PHE 47 far 0 97 0 - 8.9-10.0 HA GLN 59 - HZ PHE 47 far 0 95 0 - 9.6-10.8 HA ARG 46 - HZ PHE 47 far 0 96 0 - 10.0-10.6 Violated in 4 structures by 0.02 A. Peak 88 from c13ar.peaks (3.73, 7.18, 129.20 ppm; 3.79 A increased from 3.37 A): 1 out of 3 assignments used, quality = 0.95: HA VAL 88 + HZ PHE 47 OK 95 96 100 99 2.8-3.8 3153=80, 95/2.2=65...(9) HA2 GLY 94 - HZ PHE 47 far 0 60 0 - 8.2-9.4 HA LEU 93 - HZ PHE 47 far 0 73 0 - 9.9-10.6 Violated in 3 structures by 0.01 A. Peak 90 from c13ar.peaks (7.38, 7.18, 129.20 ppm; 2.98 A): 1 out of 4 assignments used, quality = 0.96: QE PHE 47 + HZ PHE 47 OK 96 96 100 100 2.2-2.2 2.2=100 HH2 TRP 72 - HZ PHE 47 far 0 89 0 - 4.1-6.2 HZ2 TRP 72 - HZ PHE 47 far 0 90 0 - 6.5-8.3 H GLU 67 - HZ PHE 47 far 0 99 0 - 7.1-8.3 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 1 assignment used, quality = 0.99: H CYS 69 + QE PHE 47 OK 99 100 100 100 2.9-3.7 96/2.2=75, 199=65...(9) 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 1 assignment used, quality = 0.00: HA ALA 61 - QE PHE 47 far 0 99 0 - 6.8-7.7 Violated in 20 structures by 2.70 A. Peak 93 from c13ar.peaks (3.94, 7.37, 131.27 ppm; 4.23 A): 2 out of 4 assignments used, quality = 0.76: HA LEU 65 + QE PHE 47 OK 63 63 100 100 2.3-3.4 102/2.2=74, 3.0/315=66...(8) HA GLN 91 + QE PHE 47 OK 36 73 50 98 4.1-4.9 3.0/98=56, 2.5/314=39...(9) HA LEU 89 - QE PHE 47 far 0 97 0 - 6.7-7.3 HA GLN 59 - QE PHE 47 far 0 97 0 - 8.7-9.8 Violated in 0 structures by 0.00 A. Peak 95 from c13ar.peaks (3.73, 7.37, 131.27 ppm; 3.94 A): 1 out of 3 assignments used, quality = 0.95: HA VAL 88 + QE PHE 47 OK 95 96 100 100 2.5-3.5 3154=76, 88/2.2=73...(9) HA2 GLY 94 - QE PHE 47 far 0 60 0 - 7.2-8.2 HA LEU 93 - QE PHE 47 far 0 73 0 - 9.5-10.0 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 2 assignments used, quality = 0.96: H CYS 69 + QD PHE 47 OK 96 97 100 100 2.5-3.5 200=76, 91/2.2=65...(12) H LEU 65 - QD PHE 47 far 0 60 0 - 4.7-5.5 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 3 assignments used, quality = 0.80: H ARG 70 + QD PHE 47 OK 80 100 83 97 5.1-5.6 194/96=83, 4.6/2547=60 H LEU 73 - QD PHE 47 far 0 60 0 - 6.2-7.2 H GLU 41 - QD PHE 47 far 0 100 0 - 9.1-10.0 Violated in 10 structures by 0.03 A. Peak 98 from c13ar.peaks (7.95, 7.37, 131.27 ppm; 4.60 A): 1 out of 2 assignments used, quality = 0.62: H GLN 91 + QE PHE 47 OK 62 63 100 99 3.7-4.6 1150/2.2=51, 3.9/3205=40...(11) H ARG 70 - QE PHE 47 far 0 90 0 - 5.3-5.9 Violated in 1 structures by 0.00 A. Peak 99 from c13ar.peaks (7.37, 7.24, 132.05 ppm; 2.76 A): 1 out of 5 assignments used, quality = 1.00: QE PHE 47 + QD PHE 47 OK 100 100 100 100 2.2-2.2 2.2=100 HH2 TRP 72 - QD PHE 47 far 0 60 0 - 4.8-6.2 H GLU 67 - QD PHE 47 far 0 85 0 - 5.1-6.2 HZ2 TRP 72 - QD PHE 47 far 0 100 0 - 5.9-7.2 H TRP 72 - QD PHE 47 far 0 76 0 - 6.2-6.8 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 HE21 GLN 105 - QE PHE 47 far 0 98 0 - 9.8-11.3 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 2.0-3.3 3.7=85, 2.9/131=42...(7) HA GLU 41 - QD PHE 47 far 0 63 0 - 6.7-7.9 Violated in 0 structures by 0.00 A. Peak 102 from c13ar.peaks (3.94, 7.24, 132.05 ppm; 4.08 A): 1 out of 4 assignments used, quality = 0.75: HA LEU 65 + QD PHE 47 OK 75 76 100 99 1.9-3.0 2386=55, 4.0/2404=52...(10) HA GLN 91 - QD PHE 47 far 0 60 0 - 5.1-6.0 HA LEU 89 - QD PHE 47 far 0 100 0 - 8.4-9.3 HA GLN 59 - QD PHE 47 far 0 92 0 - 9.3-10.8 Violated in 0 structures by 0.00 A. Peak 103 from c13ar.peaks (3.78, 7.24, 132.05 ppm; 4.24 A): 0 out of 8 assignments used, quality = 0.00: HA LEU 45 - QD PHE 47 far 0 90 0 - 4.8-6.3 HA ARG 66 - QD PHE 47 far 0 81 0 - 5.3-6.5 HA LEU 62 - QD PHE 47 far 0 100 0 - 5.9-7.0 HA LEU 84 - QD PHE 47 far 0 90 0 - 6.8-7.9 HA2 GLY 94 - QD PHE 47 far 0 78 0 - 7.4-8.7 HA GLU 113 - QD PHE 347 far 0 85 0 - 8.4-10.4 HA3 GLY 94 - QD PHE 47 far 0 98 0 - 8.9-10.2 HD3 PRO 112 - QD PHE 47 far 0 65 0 - 9.7-11.2 Violated in 20 structures by 0.40 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 3 assignments used, quality = 1.00: QE PHE 92 + QD PHE 92 OK 100 100 100 100 2.2-2.2 2.2=100 QE PHE 92 - QD PHE 392 far 0 100 0 - 6.1-7.1 HD2 HIS 51 - QD PHE 92 far 0 89 0 - 10.0-14.6 Violated in 0 structures by 0.00 A. Peak 106 from c13ar.peaks (8.13, 6.92, 131.53 ppm; 4.21 A): 2 out of 5 assignments used, quality = 1.00: H LEU 93 + QD PHE 92 OK 100 100 100 100 2.6-3.0 440=100, 444/2.5=80...(16) H LEU 62 + QD PHE 92 OK 41 98 43 99 3.9-4.7 186=74, 2.9/1852=52...(13) H GLN 64 - QD PHE 392 far 0 100 0 - 5.9-7.2 H LEU 62 - QD PHE 392 far 0 98 0 - 6.7-7.3 H GLN 64 - QD PHE 92 far 0 100 0 - 7.6-8.2 Violated in 0 structures by 0.00 A. Peak 107 from c13ar.peaks (3.78, 6.92, 131.53 ppm; 3.97 A): 2 out of 11 assignments used, quality = 0.82: HA LEU 93 + QD PHE 92 OK 65 65 100 100 2.1-2.4 112/2.2=67, 3.0/440=59...(15) HA LEU 62 + QD PHE 92 OK 48 100 50 96 3.7-4.6 1852=58, 2.9/186=47...(10) HD3 PRO 112 - QD PHE 92 far 0 65 0 - 4.8-5.7 HA GLU 113 - QD PHE 92 far 0 85 0 - 5.2-6.2 HA2 GLY 94 - QD PHE 92 far 0 78 0 - 5.9-6.5 HA3 GLY 94 - QD PHE 92 far 0 98 0 - 6.0-6.6 HA LEU 62 - QD PHE 392 far 0 100 0 - 7.4-8.2 HA ARG 66 - QD PHE 92 far 0 81 0 - 7.9-10.0 HA VAL 104 - QD PHE 92 far 0 87 0 - 8.1-9.3 HA GLU 113 - QD PHE 392 far 0 85 0 - 9.0-9.7 HA ARG 66 - QD PHE 392 far 0 81 0 - 9.6-12.2 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 9 assignments used, quality = 0.99: HA PHE 92 + QD PHE 92 OK 93 96 100 97 3.2-3.3 3.7=75, 3.6/440=37...(11) HA PRO 112 + QD PHE 92 OK 92 100 95 97 2.6-3.4 2.3/144=60, 3742/1687=42...(12) HA GLN 59 - QD PHE 92 poor 17 71 35 70 3.0-4.0 111/2.2=24, 877/186=20...(10) HA GLN 91 - QD PHE 92 far 0 97 0 - 6.2-6.4 HA GLN 59 - QD PHE 392 far 0 71 0 - 6.3-7.4 HB3 SER 111 - QD PHE 92 far 0 95 0 - 6.6-8.2 HA GLN 105 - QD PHE 92 far 0 99 0 - 7.7-9.2 HA PHE 92 - QD PHE 392 far 0 96 0 - 9.1-9.8 HA PRO 112 - QD PHE 392 far 0 100 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 109 from c13ar.peaks (6.55, 7.05, 131.01 ppm; 4.04 A): 0 out of 2 assignments used, quality = 0.00: QE TYR 52 - QE PHE 92 far 0 93 0 - 7.2-8.3 QE TYR 52 - QE PHE 392 far 0 93 0 - 7.8-9.4 Violated in 20 structures by 3.10 A. Peak 110 from c13ar.peaks (4.63, 7.05, 131.01 ppm; 4.46 A): 0 out of 2 assignments used, quality = 0.00: HA PRO 58 - QE PHE 92 far 0 87 0 - 6.3-6.8 HA PRO 58 - QE PHE 392 far 0 87 0 - 7.2-8.5 Violated in 20 structures by 1.76 A. Peak 111 from c13ar.peaks (3.97, 7.05, 131.01 ppm; 4.09 A increased from 3.44 A): 2 out of 10 assignments used, quality = 0.92: HA GLN 59 + QE PHE 92 OK 78 95 98 85 3.6-4.1 ~170=40, 2.5/159=29...(11) HA PRO 112 + QE PHE 92 OK 63 97 68 97 3.6-4.4 3742/1688=56, ~144=48...(9) HA PHE 92 - QE PHE 92 far 0 73 0 - 4.8-4.9 HA GLN 59 - QE PHE 392 far 0 95 0 - 4.9-6.0 HB3 SER 111 - QE PHE 92 far 0 71 0 - 7.2-9.1 HA PHE 92 - QE PHE 392 far 0 73 0 - 7.6-8.4 HA GLN 91 - QE PHE 92 far 0 100 0 - 8.3-8.5 HA GLN 105 - QE PHE 92 far 0 100 0 - 8.5-10.1 QA GLY 121 - QE PHE 92 far 0 99 0 - 8.6-9.7 HA PRO 112 - QE PHE 392 far 0 97 0 - 9.0-10.0 Violated in 0 structures by 0.00 A. Peak 112 from c13ar.peaks (3.78, 7.05, 131.01 ppm; 4.08 A): 1 out of 12 assignments used, quality = 0.63: HA LEU 93 + QE PHE 92 OK 63 65 100 96 3.4-3.9 4.0/164=49, 107/2.2=42...(8) HA GLU 113 - QE PHE 92 far 2 85 3 - 4.1-5.0 HA LEU 62 - QE PHE 92 far 0 100 0 - 5.6-6.7 HA LEU 62 - QE PHE 392 far 0 100 0 - 5.8-7.0 HD3 PRO 112 - QE PHE 92 far 0 65 0 - 6.3-7.1 HA3 GLY 94 - QE PHE 92 far 0 98 0 - 7.4-7.9 HA2 GLY 94 - QE PHE 92 far 0 78 0 - 7.5-8.0 HA VAL 104 - QE PHE 92 far 0 87 0 - 7.7-9.0 HA ARG 66 - QE PHE 392 far 0 81 0 - 8.8-11.6 HA GLU 113 - QE PHE 392 far 0 85 0 - 9.4-10.3 HA ARG 66 - QE PHE 92 far 0 81 0 - 9.8-11.9 HD3 PRO 112 - QE PHE 392 far 0 65 0 - 10.0-11.2 Violated in 0 structures by 0.00 A. Peak 113 from c13ar.peaks (7.05, 6.89, 128.40 ppm; 3.00 A): 1 out of 2 assignments used, quality = 1.00: QE PHE 92 + HZ PHE 92 OK 100 100 100 100 2.2-2.2 2.2=100 QE PHE 92 - HZ PHE 392 far 0 100 0 - 7.5-8.3 Violated in 0 structures by 0.00 A. Peak 114 from c13ar.peaks (6.90, 7.05, 131.01 ppm; 2.40 A): 3 out of 9 assignments used, quality = 1.00: HZ PHE 92 + QE PHE 92 OK 99 99 100 100 2.2-2.2 2.2=100 QD PHE 92 + QE PHE 92 OK 87 87 100 100 2.2-2.2 2.2=100 HE22 GLN 59 + QE PHE 92 OK 24 93 48 54 2.1-3.0 856/162=14, 3972/163=11...(10) HE22 GLN 64 - QE PHE 392 far 0 60 0 - 5.9-7.2 QD PHE 92 - QE PHE 392 far 0 87 0 - 6.1-7.1 HE22 GLN 59 - QE PHE 392 far 0 93 0 - 7.3-9.4 HZ PHE 92 - QE PHE 392 far 0 99 0 - 7.5-8.3 H PHE 50 - QE PHE 392 far 0 100 0 - 9.5-11.7 HE22 GLN 107 - QE PHE 92 far 0 100 0 - 9.7-11.1 Violated in 0 structures by 0.00 A. Peak 115 from c13ar.peaks (6.55, 6.89, 128.40 ppm; 4.30 A): 0 out of 2 assignments used, quality = 0.00: QE TYR 52 - HZ PHE 92 far 0 93 0 - 7.9-9.2 QE TYR 52 - HZ PHE 392 far 0 93 0 - 8.1-10.0 Violated in 20 structures by 3.43 A. Peak 116 from c13ar.peaks (4.62, 6.89, 128.40 ppm; 4.37 A): 0 out of 2 assignments used, quality = 0.00: HA PRO 58 - HZ PHE 392 far 0 99 0 - 7.0-8.7 HA PRO 58 - HZ PHE 92 far 0 99 0 - 7.2-7.8 Violated in 20 structures by 2.29 A. Peak 117 from c13ar.peaks (3.93, 6.89, 128.40 ppm; 3.91 A increased from 3.47 A): 1 out of 6 assignments used, quality = 0.96: HA ALA 116 + HZ PHE 92 OK 96 97 100 99 2.0-3.9 2.1/176=72, 3893/2.2=61...(9) HA GLN 59 - HZ PHE 92 poor 16 81 20 - 3.8-5.2 HA ALA 115 - HZ PHE 92 far 0 100 0 - 5.8-7.1 HA GLN 59 - HZ PHE 392 far 0 81 0 - 6.0-6.9 HA LEU 89 - HZ PHE 92 far 0 100 0 - 6.8-7.9 HA LEU 65 - HZ PHE 392 far 0 89 0 - 9.5-11.5 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; 4.68 A increased from 3.94 A): 1 out of 1 assignment used, quality = 0.89: HA LEU 87 + HH2 TRP 72 OK 89 96 98 96 3.9-4.7 847/204=82, 3.7/203=65 Violated in 1 structures by 0.02 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 - 6.2-7.1 Violated in 20 structures by 2.32 A. Peak 122 from c13ar.peaks (3.31, 7.11, 120.14 ppm; 3.77 A): 1 out of 1 assignment used, quality = 0.94: HB2 TRP 72 + HE3 TRP 72 OK 94 97 100 98 2.4-2.5 4.2=72, 1.8/124=65...(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 = 0.92: HA CYS 69 + HE3 TRP 72 OK 92 98 100 94 1.8-2.2 213/2.5=58, 2553/124=36...(7) Violated in 0 structures by 0.00 A. Peak 124 from c13ar.peaks (2.77, 7.11, 120.14 ppm; 4.10 A increased from 3.85 A): 1 out of 1 assignment used, quality = 0.98: HB3 TRP 72 + HE3 TRP 72 OK 98 99 100 100 3.6-3.9 4.2=93, 1.8/122=84...(8) Violated in 0 structures by 0.00 A. Peak 125 from c13ar.peaks (1.62, 7.11, 120.14 ppm; 4.53 A): 2 out of 6 assignments used, quality = 0.55: QB ALA 43 + HE3 TRP 72 OK 36 98 40 92 3.9-5.2 1629/4.2=61, 1632/4.8=48...(4) ?HB3 LEU 73 + HE3 TRP 72 OK 30 46 100 66 2.8-4.3 258/5.3=57, 2635/122=20 QG ARG 48 - HE3 TRP 72 far 0 100 0 - 6.1-8.3 QG ARG 46 - HE3 TRP 72 far 0 60 0 - 8.0-10.9 QG ARG 66 - HE3 TRP 72 far 0 65 0 - 8.5-9.3 HG LEU 45 - HE3 TRP 72 far 0 100 0 - 9.1-11.7 Violated in 0 structures by 0.00 A. Peak 127 from c13ar.peaks (10.33, 7.18, 126.87 ppm; 3.17 A): 1 out of 1 assignment used, quality = 1.00: HE1 TRP 72 + HD1 TRP 72 OK 100 100 100 100 2.6-2.6 2.6=100 Violated in 0 structures by 0.00 A. Peak 128 from c13ar.peaks (10.33, 7.36, 113.93 ppm; 3.83 A): 1 out of 1 assignment used, quality = 1.00: HE1 TRP 72 + HZ2 TRP 72 OK 100 100 100 100 2.8-2.8 2.8=100 Violated in 0 structures by 0.00 A. Peak 129 from c13ar.peaks (9.18, 6.92, 131.53 ppm; 4.44 A): 1 out of 1 assignment used, quality = 0.78: H PHE 92 + QD PHE 92 OK 78 78 100 100 4.1-4.2 4.5=94, 3250/2.5=77...(12) 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): 2 out of 5 assignments used, quality = 1.00: H ALA 117 + QE PHE 92 OK 100 100 100 100 4.8-5.3 1294/162=86, 533/964=73...(5) H ALA 61 + QE PHE 392 OK 48 57 88 97 4.8-5.5 2.9/8146=79, ~8145=70...(6) H ALA 61 - QE PHE 92 far 0 57 0 - 6.1-7.0 H GLY 94 - QE PHE 92 far 0 90 0 - 6.2-6.6 H GLU 90 - QE PHE 92 far 0 96 0 - 8.3-8.8 Violated in 0 structures by 0.00 A. Peak 131 from c13ar.peaks (7.88, 7.05, 131.01 ppm; 5.43 A increased from 4.57 A): 1 out of 1 assignment used, quality = 0.63: H VAL 119 + QE PHE 92 OK 63 68 93 100 4.2-5.5 4.0/163=82, 4.0/3977=72...(8) Violated in 1 structures by 0.01 A. Peak 132 from c13ar.peaks (8.11, 7.05, 131.01 ppm; 5.25 A increased from 4.42 A): 4 out of 6 assignments used, quality = 0.99: H LEU 62 + QE PHE 392 OK 87 99 90 98 4.9-5.5 882/8146=76, 4.4/8216=65...(9) H LEU 93 + QE PHE 92 OK 78 78 100 100 4.9-5.3 3.0/112=87, 440/2.2=76...(10) H LEU 62 + QE PHE 92 OK 42 99 43 100 5.1-6.0 186/2.2=88, ~1852=53...(13) H GLN 64 + QE PHE 392 OK 27 89 50 60 4.2-5.8 1661/1657=48...(3) H GLN 64 - QE PHE 92 far 0 89 0 - 8.5-9.4 H ALA 102 - QE PHE 92 far 0 57 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 133 from c13ar.peaks (8.50, 7.05, 131.01 ppm; 4.67 A): 2 out of 6 assignments used, quality = 1.00: H ALA 116 + QE PHE 92 OK 97 97 100 100 2.8-3.6 964=82, 2.9/162=80...(14) H GLN 59 + QE PHE 92 OK 97 99 100 98 4.1-4.7 4.0/2170=50, ~170=43...(13) H GLN 59 - QE PHE 392 far 0 99 0 - 4.9-7.1 H LEU 89 - QE PHE 92 far 0 96 0 - 7.5-8.5 H GLN 101 - QE PHE 92 far 0 100 0 - 8.1-9.0 H LEU 68 - QE PHE 392 far 0 89 0 - 9.5-11.4 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 5 100 5 - 4.0-7.4 Violated in 20 structures by 1.18 A. Peak 135 from c13ar.peaks (10.33, 7.40, 125.83 ppm; 5.05 A): 1 out of 1 assignment used, quality = 1.00: HE1 TRP 72 + HH2 TRP 72 OK 100 100 100 100 5.0-5.0 5.0=100 Violated in 0 structures by 0.00 A. Peak 136 from c13ar.peaks (7.96, 7.11, 120.14 ppm; 5.17 A increased from 4.59 A): 1 out of 2 assignments used, quality = 0.80: H ARG 70 + HE3 TRP 72 OK 80 100 100 80 4.8-5.1 3.6/123=80 H GLU 41 - HE3 TRP 72 far 0 100 0 - 7.8-8.9 Violated in 0 structures by 0.00 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 LEU 84 - HE3 TRP 72 far 0 100 0 - 8.2-9.0 H CYS 49 - HE3 TRP 72 far 0 90 0 - 8.6-9.9 Violated in 20 structures by 3.37 A. Peak 138 from c13ar.peaks (4.21, 7.36, 113.93 ppm; 4.79 A): 0 out of 0 assignments used, quality = 0.00: 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 90 - HZ2 TRP 72 far 0 71 0 - 9.4-11.4 HA ALA 42 - HZ2 TRP 72 far 0 100 0 - 9.6-12.2 HA ALA 43 - HZ2 TRP 72 far 0 92 0 - 9.7-11.3 Violated in 20 structures by 4.01 A. Peak 140 from c13ar.peaks (6.56, 6.92, 131.53 ppm; 4.66 A): 0 out of 2 assignments used, quality = 0.00: QE TYR 52 - QD PHE 92 far 0 92 0 - 8.0-9.0 QE TYR 52 - QD PHE 392 far 0 92 0 - 9.2-10.7 Violated in 20 structures by 3.40 A. Peak 141 from c13ar.peaks (3.08, 6.92, 131.53 ppm; 3.42 A): 1 out of 4 assignments used, quality = 0.83: HB2 PHE 92 + QD PHE 92 OK 83 83 100 100 2.3-2.7 2.5=100 HD2 ARG 66 - QD PHE 392 far 0 99 0 - 7.5-10.1 HD2 ARG 66 - QD PHE 92 far 0 99 0 - 8.1-10.5 HB2 PHE 92 - QD PHE 392 far 0 83 0 - 9.2-10.9 Violated in 0 structures by 0.00 A. Peak 142 from c13ar.peaks (2.33, 6.92, 131.53 ppm; 4.51 A): 0 out of 6 assignments used, quality = 0.00: HB VAL 88 - QD PHE 92 far 0 100 0 - 5.5-6.5 HG3 GLU 60 - QD PHE 392 far 0 63 0 - 5.6-7.1 QB GLN 107 - QD PHE 92 far 0 65 0 - 7.4-9.3 HB VAL 88 - QD PHE 392 far 0 100 0 - 8.6-10.8 HB2 LEU 87 - QD PHE 92 far 0 100 0 - 9.0-9.8 HG3 GLU 60 - QD PHE 92 far 0 63 0 - 9.1-10.2 Violated in 20 structures by 0.86 A. Peak 143 from c13ar.peaks (2.33, 7.22, 131.53 ppm; 4.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 144 from c13ar.peaks (1.91, 6.92, 131.53 ppm; 3.52 A): 1 out of 10 assignments used, quality = 0.96: HB3 PRO 112 + QD PHE 92 OK 96 100 100 96 1.9-3.0 3796/150=39...(14) HB2 LEU 93 - QD PHE 92 far 2 83 3 - 3.5-4.7 QB ALA 61 - QD PHE 92 far 0 89 0 - 5.0-5.9 HG LEU 118 - QD PHE 92 far 0 73 0 - 6.4-7.2 HB3 PRO 109 - QD PHE 92 far 0 73 0 - 6.5-7.2 HB3 GLU 113 - QD PHE 92 far 0 99 0 - 6.7-8.1 QB ALA 61 - QD PHE 392 far 0 89 0 - 7.6-7.9 HB3 PRO 112 - QD PHE 392 far 0 100 0 - 8.2-8.9 HG LEU 122 - QD PHE 92 far 0 73 0 - 9.3-12.0 HB3 GLU 113 - QD PHE 392 far 0 99 0 - 9.4-11.1 Violated in 0 structures by 0.00 A. Peak 145 from c13ar.peaks (1.41, 6.92, 131.53 ppm; 3.29 A): 2 out of 5 assignments used, quality = 0.97: QB ALA 115 + QD PHE 92 OK 96 99 100 97 2.2-2.9 1687=74, 1688/2.2=53...(11) HG LEU 62 + QD PHE 92 OK 35 83 45 95 1.9-3.9 2.1/147=30, 3.7/1852=26...(18) HG LEU 62 - QD PHE 392 far 0 83 0 - 3.9-6.8 QB ALA 55 - QD PHE 392 far 0 83 0 - 7.6-10.2 QB ALA 115 - QD PHE 392 far 0 99 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 147 from c13ar.peaks (0.29, 6.92, 131.53 ppm; 3.98 A increased from 3.74 A): 2 out of 2 assignments used, quality = 0.99: QD2 LEU 62 + QD PHE 92 OK 97 100 98 100 2.6-4.0 8196/150=63, 2308=61...(18) QD2 LEU 62 + QD PHE 392 OK 60 100 60 100 3.7-4.6 8215=97, 8216/2.2=73...(12) Violated in 0 structures by 0.00 A. Peak 148 from c13ar.peaks (0.54, 6.92, 131.53 ppm; 4.63 A increased from 3.90 A): 1 out of 1 assignment used, quality = 0.97: QD1 LEU 96 + QD PHE 92 OK 97 100 98 100 3.4-4.5 165/2.2=84, 2.1/153=56...(13) Violated in 3 structures by 0.01 A. Peak 149 from c13ar.peaks (0.77, 6.92, 131.53 ppm; 3.14 A): 1 out of 3 assignments used, quality = 0.66: QD2 LEU 93 + QD PHE 92 OK 66 73 100 90 2.0-2.9 164/2.2=42, 3289=36...(8) QD1 LEU 65 - QD PHE 92 far 0 83 0 - 4.0-4.6 QD1 LEU 65 - QD PHE 392 far 0 83 0 - 7.6-8.5 Violated in 0 structures by 0.00 A. Peak 150 from c13ar.peaks (0.91, 6.92, 131.53 ppm; 3.72 A): 1 out of 9 assignments used, quality = 0.89: QG1 VAL 88 + QD PHE 92 OK 89 100 93 96 3.0-3.8 3796/144=47, 2760=42...(10) QD1 LEU 93 - QD PHE 92 far 0 63 0 - 4.4-5.2 QD1 LEU 118 - QD PHE 92 far 0 71 0 - 5.9-7.0 QG1 VAL 88 - QD PHE 392 far 0 100 0 - 6.4-7.4 QD2 LEU 118 - QD PHE 92 far 0 99 0 - 7.2-7.8 HB3 LEU 96 - QD PHE 92 far 0 95 0 - 7.5-8.4 QD1 ILE 100 - QD PHE 92 far 0 65 0 - 7.5-8.5 QG2 ILE 100 - QD PHE 92 far 0 99 0 - 7.7-9.9 QD2 LEU 86 - QD PHE 92 far 0 89 0 - 8.5-9.5 Violated in 3 structures by 0.02 A. Peak 151 from c13ar.peaks (1.07, 6.92, 131.53 ppm; 4.65 A increased from 4.13 A): 1 out of 3 assignments used, quality = 0.62: QG1 VAL 119 + QD PHE 92 OK 62 65 100 95 3.4-4.6 3973/2.2=59, ~3977=52...(6) QD1 LEU 68 - QD PHE 92 far 0 83 0 - 8.5-9.1 QD1 LEU 68 - QD PHE 392 far 0 83 0 - 8.9-10.5 Violated in 1 structures by 0.00 A. Peak 152 from c13ar.peaks (2.08, 6.92, 131.53 ppm; 4.22 A): 2 out of 10 assignments used, quality = 0.97: HB2 PRO 112 + QD PHE 92 OK 93 93 100 100 1.9-3.0 1.8/144=92, 3794/150=49...(11) QB GLN 59 + QD PHE 92 OK 58 68 95 89 2.2-4.3 170/3.8=53, 159/2.2=32...(11) QB GLN 59 - QD PHE 392 poor 19 68 28 - 3.7-5.2 HB3 PRO 58 - QD PHE 92 far 0 98 0 - 5.9-6.9 HG2 PRO 109 - QD PHE 92 far 0 78 0 - 6.1-6.9 HB2 GLN 101 - QD PHE 92 far 0 65 0 - 6.8-7.6 QB GLU 114 - QD PHE 92 far 0 57 0 - 6.9-7.5 HB2 PRO 112 - QD PHE 392 far 0 93 0 - 7.3-8.0 QB GLN 105 - QD PHE 92 far 0 97 0 - 8.6-9.8 HB3 PRO 58 - QD PHE 392 far 0 98 0 - 9.4-11.2 Violated in 0 structures by 0.00 A. Peak 153 from c13ar.peaks (-0.07, 6.92, 131.53 ppm; 5.50 A increased from 4.53 A): 1 out of 2 assignments used, quality = 0.81: QD2 LEU 96 + QD PHE 92 OK 81 99 83 100 4.2-5.9 3349/2.2=95, 2.1/148=93...(10) QD2 LEU 96 - QD PHE 392 far 0 99 0 - 9.0-10.2 Violated in 7 structures by 0.06 A. Peak 154 from c13ar.peaks (3.08, 7.05, 131.01 ppm; 4.49 A increased from 3.78 A): 1 out of 4 assignments used, quality = 0.83: HB2 PHE 92 + QE PHE 92 OK 83 83 100 100 4.4-4.5 4.4=100 HD2 ARG 66 - QE PHE 392 far 0 99 0 - 7.6-10.3 HB2 PHE 92 - QE PHE 392 far 0 83 0 - 8.0-10.0 HD2 ARG 66 - QE PHE 92 far 0 99 0 - 9.3-11.9 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 1 assignment used, quality = 0.00: HD3 PRO 97 - QE PHE 92 far 0 65 0 - 8.1-9.3 Violated in 20 structures by 4.37 A. Peak 156 from c13ar.peaks (2.39, 7.05, 131.01 ppm; 4.72 A increased from 4.20 A): 2 out of 9 assignments used, quality = 0.99: HB2 PRO 58 + QE PHE 92 OK 99 100 100 99 4.1-4.5 2170=88, 2133/163=50...(8) HG2 GLU 60 + QE PHE 392 OK 37 89 48 88 2.8-5.2 168/2.2=78, ~2237=22...(6) HG2 GLN 101 - QE PHE 92 far 0 92 0 - 5.8-7.1 HB2 PRO 58 - QE PHE 392 far 0 100 0 - 7.2-8.8 QG GLN 105 - QE PHE 92 far 0 97 0 - 7.7-9.0 HG2 GLU 114 - QE PHE 92 far 0 100 0 - 7.9-9.5 HG2 GLU 85 - QE PHE 92 far 0 100 0 - 8.3-10.7 HG2 GLU 60 - QE PHE 92 far 0 89 0 - 8.6-9.7 HG2 GLU 67 - QE PHE 392 far 0 92 0 - 8.6-11.3 Violated in 0 structures by 0.00 A. Peak 157 from c13ar.peaks (2.28, 7.05, 131.01 ppm; 5.07 A increased from 4.05 A): 2 out of 9 assignments used, quality = 0.83: HG2 PRO 58 + QE PHE 92 OK 68 87 98 80 4.5-5.0 2.3/2170=76, 2178/133=18 HB VAL 119 + QE PHE 92 OK 47 98 48 100 3.5-5.9 2.1/163=97, 2.1/3977=87...(8) HG2 PRO 58 - QE PHE 392 far 0 87 0 - 5.9-8.4 HB2 LEU 89 - QE PHE 92 far 0 95 0 - 6.3-8.1 HB2 GLN 64 - QE PHE 392 far 0 100 0 - 7.0-8.5 QB GLN 107 - QE PHE 92 far 0 83 0 - 7.8-9.3 HG3 GLU 114 - QE PHE 92 far 0 98 0 - 8.1-9.6 HG3 GLU 85 - QE PHE 92 far 0 83 0 - 8.6-11.6 QG GLU 54 - QE PHE 392 far 0 92 0 - 9.7-12.7 Violated in 0 structures by 0.00 A. Peak 158 from c13ar.peaks (1.91, 7.05, 131.01 ppm; 3.31 A): 0 out of 9 assignments used, quality = 0.00: HB3 PRO 112 - QE PHE 92 far 0 100 0 - 3.7-4.7 HB2 LEU 93 - QE PHE 92 far 0 83 0 - 5.3-6.6 HB3 GLU 113 - QE PHE 92 far 0 99 0 - 5.8-7.1 HG LEU 118 - QE PHE 92 far 0 73 0 - 5.8-6.7 QB ALA 61 - QE PHE 92 far 0 89 0 - 5.9-7.0 QB ALA 61 - QE PHE 392 far 0 89 0 - 5.9-6.2 HB3 PRO 109 - QE PHE 92 far 0 73 0 - 7.0-7.6 HB3 PRO 112 - QE PHE 392 far 0 100 0 - 7.5-8.6 HG LEU 122 - QE PHE 92 far 0 73 0 - 7.7-10.9 Violated in 20 structures by 0.61 A. Peak 159 from c13ar.peaks (2.09, 7.05, 131.01 ppm; 3.99 A): 2 out of 9 assignments used, quality = 0.98: HB2 PRO 112 + QE PHE 92 OK 91 99 100 93 2.7-3.8 ~144=53, 152/2.2=39...(8) QB GLN 59 + QE PHE 92 OK 78 83 100 95 2.0-3.5 170/2.2=68, 2.5/111=35...(15) QB GLN 59 - QE PHE 392 poor 15 83 55 33 3.0-4.4 2266/8216=9, 881/187=9...(7) HB3 PRO 58 - QE PHE 92 far 0 92 0 - 5.2-6.0 QB GLU 114 - QE PHE 92 far 0 73 0 - 6.8-7.3 HB2 PRO 112 - QE PHE 392 far 0 99 0 - 6.9-8.2 HG2 PRO 109 - QE PHE 92 far 0 90 0 - 7.1-7.8 HB3 PRO 58 - QE PHE 392 far 0 92 0 - 8.0-9.8 QB GLN 105 - QE PHE 92 far 0 100 0 - 9.3-10.5 Violated in 0 structures by 0.00 A. Peak 160 from c13ar.peaks (1.62, 7.05, 131.01 ppm; 4.22 A): 1 out of 3 assignments used, quality = 0.90: QB ALA 95 + QE PHE 92 OK 90 98 98 95 2.9-3.6 1722=52, 3311/3349=45...(9) QB ALA 95 - QE PHE 392 far 0 98 0 - 6.2-7.1 QG ARG 48 - QE PHE 92 far 0 100 0 - 9.1-12.0 Violated in 0 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 1.9-2.7 176/2.2=70, 1657=54...(13) QG2 THR 56 - QE PHE 392 far 0 83 0 - 5.8-7.3 HG3 GLN 91 - QE PHE 92 far 0 90 0 - 7.3-10.1 QB ALA 116 - QE PHE 392 far 0 90 0 - 7.4-8.1 QG2 THR 56 - QE PHE 92 far 0 83 0 - 8.8-9.4 HG3 GLN 91 - QE PHE 392 far 0 90 0 - 9.2-12.3 Violated in 0 structures by 0.00 A. Peak 163 from c13ar.peaks (1.10, 7.05, 131.01 ppm; 3.77 A increased from 3.55 A): 1 out of 4 assignments used, quality = 1.00: QG1 VAL 119 + QE PHE 92 OK 100 100 100 100 1.9-3.7 3973=95, 2.1/3977=52...(13) QG2 VAL 88 - QE PHE 392 far 0 90 0 - 6.8-8.9 QG2 VAL 88 - QE PHE 92 far 0 90 0 - 7.1-7.9 QG1 VAL 119 - QE PHE 392 far 0 100 0 - 9.4-11.2 Violated in 0 structures by 0.00 A. Peak 164 from c13ar.peaks (0.77, 7.05, 131.01 ppm; 3.99 A increased from 3.36 A): 1 out of 4 assignments used, quality = 0.59: QD2 LEU 93 + QE PHE 92 OK 59 60 100 99 2.5-3.9 149/2.2=87, 4.0/112=46...(7) QD1 LEU 65 - QE PHE 92 far 0 92 0 - 5.6-6.2 QD1 LEU 65 - QE PHE 392 far 0 92 0 - 6.1-7.4 QD2 LEU 93 - QE PHE 392 far 0 60 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 165 from c13ar.peaks (0.54, 7.05, 131.01 ppm; 4.06 A increased from 3.82 A): 1 out of 2 assignments used, quality = 0.95: QD1 LEU 96 + QE PHE 92 OK 95 100 95 100 3.0-4.0 3354=77, 2.1/3349=67...(14) QD1 LEU 96 - QE PHE 392 far 0 100 0 - 9.4-10.6 Violated in 4 structures by 0.03 A. Peak 166 from c13ar.peaks (0.29, 7.05, 131.01 ppm; 4.38 A increased from 3.90 A): 2 out of 2 assignments used, quality = 0.96: QD2 LEU 62 + QE PHE 392 OK 90 100 90 100 2.9-4.5 8215/2.2=91, 8216=88...(11) QD2 LEU 62 + QE PHE 92 OK 61 100 63 97 3.6-4.8 2308/2.2=50, 2309=39...(13) Violated in 0 structures by 0.00 A. Peak 167 from c13ar.peaks (-0.07, 7.05, 131.01 ppm; 4.35 A increased from 4.10 A): 1 out of 2 assignments used, quality = 0.92: QD2 LEU 96 + QE PHE 92 OK 92 100 93 100 2.9-4.6 3349=100, 2.1/165=80...(14) QD2 LEU 96 - QE PHE 392 far 0 100 0 - 8.2-9.5 Violated in 1 structures by 0.01 A. Peak 168 from c13ar.peaks (2.39, 6.89, 128.40 ppm; 4.53 A increased from 3.63 A): 1 out of 7 assignments used, quality = 0.33: HG2 GLU 60 + HZ PHE 392 OK 33 89 90 42 1.8-4.7 1.8/2237=22, 156/2.2=19 HB2 PRO 58 - HZ PHE 92 far 2 100 3 - 4.5-5.6 HB2 PRO 58 - HZ PHE 392 far 0 100 0 - 7.4-9.4 HG2 GLN 101 - HZ PHE 92 far 0 92 0 - 8.2-9.5 HG2 GLU 114 - HZ PHE 92 far 0 100 0 - 8.9-10.7 HG2 GLU 67 - HZ PHE 392 far 0 92 0 - 9.4-12.8 HG2 GLU 60 - HZ PHE 92 far 0 89 0 - 9.6-11.2 Violated in 5 structures by 0.03 A. Peak 169 from c13ar.peaks (2.28, 6.89, 128.40 ppm; 3.74 A): 0 out of 7 assignments used, quality = 0.00: HB VAL 119 - HZ PHE 92 far 0 98 0 - 4.4-7.7 HG2 PRO 58 - HZ PHE 92 far 0 87 0 - 4.5-5.1 HG2 PRO 58 - HZ PHE 392 far 0 87 0 - 6.0-9.0 HB2 GLN 64 - HZ PHE 392 far 0 100 0 - 7.1-9.7 HB2 LEU 89 - HZ PHE 92 far 0 95 0 - 7.7-9.9 HG3 GLU 114 - HZ PHE 92 far 0 98 0 - 9.0-10.6 QB GLN 107 - HZ PHE 92 far 0 83 0 - 9.7-11.1 Violated in 20 structures by 0.82 A. Peak 170 from c13ar.peaks (2.09, 6.89, 128.40 ppm; 4.06 A increased from 3.61 A): 1 out of 8 assignments used, quality = 0.65: QB GLN 59 + HZ PHE 92 OK 65 83 98 80 2.9-3.9 159/2.2=30, 2.5/2221=25...(8) QB GLN 59 - HZ PHE 392 far 0 83 0 - 4.5-5.3 HB2 PRO 112 - HZ PHE 92 far 0 99 0 - 4.6-5.8 HB3 PRO 58 - HZ PHE 92 far 0 92 0 - 6.0-7.2 QB GLU 114 - HZ PHE 92 far 0 73 0 - 7.6-8.2 HB3 PRO 58 - HZ PHE 392 far 0 92 0 - 8.0-10.2 HG2 PRO 109 - HZ PHE 92 far 0 90 0 - 8.5-9.5 HB2 PRO 112 - HZ PHE 392 far 0 99 0 - 9.1-10.4 Violated in 1 structures by 0.03 A. Peak 171 from c13ar.peaks (1.91, 6.89, 128.40 ppm; 4.16 A): 0 out of 9 assignments used, quality = 0.00: HB3 PRO 112 - HZ PHE 92 far 0 100 0 - 5.4-6.7 QB ALA 61 - HZ PHE 392 far 0 89 0 - 6.0-6.6 HG LEU 118 - HZ PHE 92 far 0 73 0 - 6.6-7.9 HB3 GLU 113 - HZ PHE 92 far 0 99 0 - 7.0-8.0 QB ALA 61 - HZ PHE 92 far 0 89 0 - 7.1-8.5 HB2 LEU 93 - HZ PHE 92 far 0 83 0 - 7.6-8.9 HB3 PRO 109 - HZ PHE 92 far 0 73 0 - 8.3-8.9 HG LEU 122 - HZ PHE 92 far 0 73 0 - 9.0-12.4 HB3 PRO 112 - HZ PHE 392 far 0 100 0 - 9.6-10.8 Violated in 20 structures by 0.92 A. Peak 174 from c13ar.peaks (1.10, 6.89, 128.40 ppm; 3.50 A): 0 out of 3 assignments used, quality = 0.00: QG1 VAL 119 - HZ PHE 92 far 5 100 5 - 3.4-5.4 QG2 VAL 88 - HZ PHE 392 far 0 90 0 - 8.3-10.9 QG2 VAL 88 - HZ PHE 92 far 0 90 0 - 9.0-9.9 Violated in 18 structures by 0.85 A. Peak 176 from c13ar.peaks (1.26, 6.89, 128.40 ppm; 3.81 A): 1 out of 5 assignments used, quality = 0.89: QB ALA 116 + HZ PHE 92 OK 89 90 100 99 1.5-1.7 162/2.2=67, 2.1/117=67...(11) QG2 THR 56 - HZ PHE 392 far 0 83 0 - 5.8-7.1 QB ALA 116 - HZ PHE 392 far 0 90 0 - 8.7-9.6 HG3 GLN 91 - HZ PHE 92 far 0 90 0 - 9.0-12.3 QG2 THR 56 - HZ PHE 92 far 0 83 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 178 from c13ar.peaks (1.41, 6.89, 128.40 ppm; 4.74 A increased from 4.21 A): 1 out of 4 assignments used, quality = 0.99: QB ALA 115 + HZ PHE 92 OK 99 100 100 99 3.6-4.7 1688/2.2=93, 1687/3.8=72 HG LEU 62 - HZ PHE 392 far 2 92 3 - 4.8-8.8 HG LEU 62 - HZ PHE 92 far 0 92 0 - 5.8-7.6 QB ALA 55 - HZ PHE 392 far 0 71 0 - 7.0-10.3 Violated in 0 structures by 0.00 A. Peak 180 from c13ar.peaks (1.41, 7.05, 131.01 ppm; 3.43 A increased from 3.23 A): 2 out of 5 assignments used, quality = 0.97: QB ALA 115 + QE PHE 92 OK 96 100 98 99 2.7-3.4 1688=79, 1687/2.2=60...(10) HG LEU 62 + QE PHE 392 OK 23 92 28 91 2.8-6.5 2.1/8216=51, ~8215=36...(11) HG LEU 62 - QE PHE 92 far 5 92 5 - 3.5-5.3 QB ALA 55 - QE PHE 392 far 0 71 0 - 6.1-9.2 QB ALA 115 - QE PHE 392 far 0 100 0 - 9.3-10.4 Violated in 0 structures by 0.00 A. Peak 181 from c13ar.peaks (0.99, 6.89, 128.40 ppm; 4.69 A increased from 3.75 A): 1 out of 5 assignments used, quality = 0.97: QG2 VAL 119 + HZ PHE 92 OK 97 97 100 99 3.3-4.7 3977/2.2=76, ~163=62...(7) HG LEU 65 - HZ PHE 392 far 0 90 0 - 7.1-11.8 QD2 LEU 68 - HZ PHE 392 far 0 71 0 - 9.0-12.0 HG LEU 65 - HZ PHE 92 far 0 90 0 - 9.1-11.6 QG2 VAL 119 - HZ PHE 392 far 0 97 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 182 from c13ar.peaks (0.54, 6.89, 128.40 ppm; 4.41 A): 0 out of 1 assignment used, quality = 0.00: QD1 LEU 96 - HZ PHE 92 far 0 100 0 - 5.0-5.6 Violated in 20 structures by 1.09 A. Peak 183 from c13ar.peaks (-0.06, 6.89, 128.40 ppm; 5.23 A increased from 4.18 A): 1 out of 2 assignments used, quality = 0.88: QD2 LEU 96 + HZ PHE 92 OK 88 93 95 100 4.1-5.5 3349/2.2=87, ~165=70...(5) QD2 LEU 96 - HZ PHE 392 far 0 93 0 - 8.6-10.4 Violated in 3 structures by 0.03 A. Peak 184 from c13ar.peaks (3.20, 7.40, 125.83 ppm; 5.16 A increased from 4.35 A): 1 out of 3 assignments used, quality = 0.80: HD2 ARG 44 + HH2 TRP 72 OK 80 81 100 100 3.2-5.0 185/2.5=90, ~186=67...(6) QD ARG 74 - HH2 TRP 72 far 0 98 0 - 8.7-11.0 HD3 PRO 75 - HH2 TRP 72 far 0 68 0 - 8.9-10.2 Violated in 0 structures by 0.00 A. Peak 185 from c13ar.peaks (3.20, 7.36, 113.93 ppm; 4.17 A): 1 out of 3 assignments used, quality = 0.77: HD2 ARG 44 + HZ2 TRP 72 OK 77 83 95 98 2.7-3.9 1.8/186=73, 184/2.5=48...(9) QD ARG 74 - HZ2 TRP 72 far 0 99 0 - 7.6-10.1 HD3 PRO 75 - HZ2 TRP 72 far 0 71 0 - 9.5-10.2 Violated in 2 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 3 assignments used, quality = 0.97: HD3 ARG 44 + HZ2 TRP 72 OK 97 100 98 99 2.7-4.3 1.8/185=80, 1833=46...(9) HB2 CYS 69 - HZ2 TRP 72 far 0 99 0 - 5.7-6.8 HG2 MET 83 - HZ2 TRP 72 far 0 93 0 - 8.4-10.2 Violated in 2 structures by 0.01 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: QB GLU 90 - HZ2 TRP 72 far 0 97 0 - 6.2-7.8 HB3 CYS 69 - HZ2 TRP 72 far 0 68 0 - 7.0-8.1 Violated in 20 structures by 2.63 A. Peak 189 from c13ar.peaks (2.29, 7.36, 113.93 ppm; 4.45 A): 0 out of 2 assignments used, quality = 0.00: HG2 PRO 40 - HZ2 TRP 72 far 0 73 0 - 7.0-8.3 HG2 GLU 41 - HZ2 TRP 72 far 0 71 0 - 8.3-10.8 Violated in 20 structures by 2.90 A. Peak 190 from c13ar.peaks (1.78, 7.36, 113.93 ppm; 3.93 A): 0 out of 8 assignments used, quality = 0.00: HG LEU 87 - HZ2 TRP 72 far 0 68 0 - 5.0-5.5 QB ARG 48 - HZ2 TRP 72 far 0 100 0 - 6.3-11.1 HB3 GLU 41 - HZ2 TRP 72 far 0 95 0 - 6.5-10.2 QE MET 83 - HZ2 TRP 72 far 0 98 0 - 6.9-7.9 HG LEU 86 - HZ2 TRP 72 far 0 76 0 - 6.9-10.6 HB2 LEU 86 - HZ2 TRP 72 far 0 87 0 - 8.0-9.5 HB2 LEU 45 - HZ2 TRP 72 far 0 65 0 - 9.3-11.9 QB LEU 84 - HZ2 TRP 72 far 0 65 0 - 9.6-10.8 Violated in 20 structures by 1.08 A. Peak 191 from c13ar.peaks (1.34, 7.36, 113.93 ppm; 4.65 A increased from 3.91 A): 1 out of 2 assignments used, quality = 0.71: ?HB3 LEU 73 + HZ2 TRP 72 OK 71 84 100 84 3.9-4.6 255/2.8=84 HB3 LEU 86 - HZ2 TRP 72 far 0 100 0 - 7.9-9.2 Violated in 0 structures by 0.00 A. Peak 192 from c13ar.peaks (1.00, 7.36, 113.93 ppm; 4.33 A increased from 3.85 A): 2 out of 3 assignments used, quality = 1.00: QD2 LEU 87 + HZ2 TRP 72 OK 99 100 100 100 3.1-4.3 204/2.5=89, 8227=55...(8) ?HB3 LEU 73 + HZ2 TRP 72 OK 29 100 68 42 3.9-4.6 215/4.3=30, 2649/1853=17 HG LEU 65 - HZ2 TRP 72 far 0 65 0 - 9.6-13.7 Violated in 0 structures by 0.00 A. Peak 193 from c13ar.peaks (0.89, 7.36, 113.93 ppm; 4.70 A increased from 4.18 A): 1 out of 4 assignments used, quality = 0.84: ?HB3 LEU 73 + HZ2 TRP 72 OK 84 100 100 85 3.9-4.6 259/2.8=85 QD2 LEU 86 - HZ2 TRP 72 far 0 99 0 - 5.4-10.3 QG2 VAL 77 - HZ2 TRP 72 far 0 97 0 - 7.9-8.8 QG1 VAL 77 - HZ2 TRP 72 far 0 99 0 - 9.0-10.8 Violated in 0 structures by 0.00 A. Peak 194 from c13ar.peaks (0.69, 7.36, 113.93 ppm; 4.60 A increased from 4.09 A): 1 out of 2 assignments used, quality = 0.80: ?HB3 LEU 73 + HZ2 TRP 72 OK 80 92 100 87 3.9-4.6 260/2.8=80, 2650/1853=32 QD1 LEU 86 - HZ2 TRP 72 far 0 71 0 - 6.1-8.7 Violated in 0 structures by 0.00 A. Peak 195 from c13ar.peaks (0.29, 7.36, 113.93 ppm; 4.73 A): 1 out of 3 assignments used, quality = 0.41: ?HB3 LEU 73 + HZ2 TRP 72 OK 41 41 100 99 3.9-4.6 206/2.5=94, 261/2.8=43...(7) HB3 ARG 44 - HZ2 TRP 72 far 10 100 10 - 4.2-7.5 QD1 LEU 73 - HZ2 TRP 72 far 0 96 0 - 5.5-6.6 Violated in 0 structures by 0.00 A. Peak 198 from c13ar.peaks (-0.65, 7.36, 113.93 ppm; 3.99 A): 0 out of 1 assignment used, quality = 0.00: QD2 LEU 73 - HZ2 TRP 72 far 0 99 0 - 4.7-5.5 Violated in 20 structures by 1.18 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 = 0.90: HG3 ARG 44 + HZ2 TRP 72 OK 90 97 93 100 3.0-5.5 3.0/185=88, 3.0/186=86...(12) Violated in 3 structures by 0.02 A. Peak 200 from c13ar.peaks (2.61, 7.40, 125.83 ppm; 5.02 A increased from 4.23 A): 2 out of 3 assignments used, quality = 0.72: HB2 CYS 69 + HH2 TRP 72 OK 60 99 90 68 4.2-5.3 ~213=50, 2550=23...(4) HD3 ARG 44 + HH2 TRP 72 OK 30 100 30 100 3.9-5.5 186/2.5=86, 1.8/184=77...(8) HG2 MET 83 - HH2 TRP 72 far 0 93 0 - 7.8-9.4 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 2 assignments used, quality = 0.00: QB GLU 90 - HH2 TRP 72 far 0 100 0 - 4.2-5.9 HG3 GLN 71 - HH2 TRP 72 far 0 65 0 - 9.9-12.9 Violated in 20 structures by 1.28 A. Peak 202 from c13ar.peaks (2.27, 7.40, 125.83 ppm; 4.55 A): 0 out of 2 assignments used, quality = 0.00: HB2 LEU 89 - HH2 TRP 72 far 0 100 0 - 8.8-11.7 HG2 PRO 40 - HH2 TRP 72 far 0 100 0 - 9.1-10.3 Violated in 20 structures by 4.31 A. Peak 203 from c13ar.peaks (1.78, 7.40, 125.83 ppm; 4.15 A): 1 out of 8 assignments used, quality = 0.65: HG LEU 87 + HH2 TRP 72 OK 65 68 95 100 3.0-3.9 2.1/204=91, ~3089=46...(10) QB ARG 48 - HH2 TRP 72 far 0 100 0 - 5.0-10.2 HG LEU 86 - HH2 TRP 72 far 0 76 0 - 5.2-8.8 HB2 LEU 86 - HH2 TRP 72 far 0 87 0 - 5.9-7.4 QE MET 83 - HH2 TRP 72 far 0 98 0 - 6.8-7.4 QB LEU 84 - HH2 TRP 72 far 0 65 0 - 8.0-9.2 HB3 GLU 41 - HH2 TRP 72 far 0 95 0 - 8.4-11.5 HB2 LEU 45 - HH2 TRP 72 far 0 65 0 - 9.7-12.5 Violated in 4 structures by 0.04 A. Peak 204 from c13ar.peaks (1.00, 7.40, 125.83 ppm; 3.22 A): 1 out of 3 assignments used, quality = 0.99: QD2 LEU 87 + HH2 TRP 72 OK 99 100 100 100 1.8-2.6 3090=92, 3089/2.4=48...(9) HG LEU 65 - HH2 TRP 72 far 0 65 0 - 7.4-11.7 Violated in 0 structures by 0.00 A. Peak 205 from c13ar.peaks (0.74, 7.40, 125.83 ppm; 4.40 A increased from 3.91 A): 2 out of 6 assignments used, quality = 0.84: QD1 LEU 87 + HH2 TRP 72 OK 62 100 63 100 2.6-4.8 2.1/204=95, 2.1/203=78...(12) ?HB3 LEU 73 + HH2 TRP 72 OK 58 95 83 74 3.8-4.8 209/4.3=38, 216/2.4=34...(5) QD1 LEU 84 - HH2 TRP 72 far 0 100 0 - 6.4-7.3 QD1 LEU 65 - HH2 TRP 72 far 0 93 0 - 7.1-8.7 QD2 LEU 45 - HH2 TRP 72 far 0 97 0 - 7.1-12.0 QD2 LEU 89 - HH2 TRP 72 far 0 100 0 - 8.9-10.2 Violated in 0 structures by 0.00 A. Peak 206 from c13ar.peaks (0.29, 7.40, 125.83 ppm; 4.47 A): 1 out of 3 assignments used, quality = 0.33: ?HB3 LEU 73 + HH2 TRP 72 OK 33 41 83 97 3.8-4.8 195/2.5=87, 261/5.0=30...(7) QD1 LEU 73 - HH2 TRP 72 far 7 96 8 - 4.5-6.7 HB3 ARG 44 - HH2 TRP 72 far 0 100 0 - 5.1-8.2 Violated in 2 structures by 0.02 A. Peak 207 from c13ar.peaks (-0.65, 7.40, 125.83 ppm; 4.84 A increased from 4.08 A): 1 out of 1 assignment used, quality = 0.94: QD2 LEU 73 + HH2 TRP 72 OK 94 99 95 100 4.0-4.7 3134/204=86, 218/2.4=75...(16) Violated in 2 structures by 0.02 A. Peak 208 from c13ar.peaks (0.95, 7.11, 120.14 ppm; 4.11 A): 1 out of 3 assignments used, quality = 0.79: ?HB3 LEU 73 + HE3 TRP 72 OK 79 100 83 95 2.8-4.3 2555/123=52, 1919/210=49...(5) QD2 LEU 68 - HE3 TRP 72 far 0 90 0 - 4.9-7.1 HG LEU 65 - HE3 TRP 72 far 0 71 0 - 6.1-9.8 Violated in 2 structures by 0.03 A. Peak 209 from c13ar.peaks (0.76, 7.11, 120.14 ppm; 4.12 A): 2 out of 5 assignments used, quality = 0.82: ?HB3 LEU 73 + HE3 TRP 72 OK 77 96 85 94 2.8-4.3 2636/122=47, 216/2.5=45...(8) QD1 LEU 87 + HE3 TRP 72 OK 22 76 30 98 2.9-4.8 2.1/8228=54, ~3089=46...(11) HG LEU 73 - HE3 TRP 72 poor 12 60 20 - 3.1-5.8 QD1 LEU 84 - HE3 TRP 72 far 0 76 0 - 5.1-5.9 QD1 LEU 65 - HE3 TRP 72 far 0 98 0 - 6.8-8.0 Violated in 0 structures by 0.00 A. Peak 210 from c13ar.peaks (0.29, 7.11, 120.14 ppm; 4.21 A): 2 out of 3 assignments used, quality = 0.88: QD1 LEU 73 + HE3 TRP 72 OK 82 99 83 100 2.9-4.6 3.1/208=61, 1925=55...(12) ?HB3 LEU 73 + HE3 TRP 72 OK 37 40 95 96 2.8-4.3 206/4.3=67, 195/5.0=57...(8) HB3 ARG 44 - HE3 TRP 72 far 5 99 5 - 3.4-6.7 Violated in 0 structures by 0.00 A. Peak 211 from c13ar.peaks (-0.65, 7.11, 120.14 ppm; 5.33 A increased from 4.26 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 73 + HE3 TRP 72 OK 99 99 100 100 3.9-5.2 3.1/208=86, 218/2.5=85...(11) Violated in 0 structures by 0.00 A. Peak 212 from c13ar.peaks (3.32, 7.10, 120.66 ppm; 5.00 A increased from 4.00 A): 1 out of 1 assignment used, quality = 0.99: HB2 TRP 72 + HZ3 TRP 72 OK 99 100 100 99 4.8-4.9 122/2.5=80, ~124=66...(6) Violated in 0 structures by 0.00 A. Peak 213 from c13ar.peaks (3.13, 7.10, 120.66 ppm; 4.26 A): 1 out of 1 assignment used, quality = 0.81: HA CYS 69 + HZ3 TRP 72 OK 81 90 98 92 3.4-4.1 123/2.5=73, 2638/212=34...(8) Violated in 1 structures by 0.01 A. Peak 214 from c13ar.peaks (2.77, 7.10, 120.66 ppm; 4.11 A): 0 out of 2 assignments used, quality = 0.00: HB3 TRP 72 - HZ3 TRP 72 far 0 100 0 - 5.8-6.2 QB PRO 40 - HZ3 TRP 72 far 0 57 0 - 7.5-7.9 Violated in 20 structures by 1.77 A. Peak 215 from c13ar.peaks (1.00, 7.10, 120.66 ppm; 3.92 A): 2 out of 3 assignments used, quality = 1.00: QD2 LEU 87 + HZ3 TRP 72 OK 100 100 100 100 2.1-2.7 204/2.4=80, 3089=78...(13) ?HB3 LEU 73 + HZ3 TRP 72 OK 63 100 83 76 3.1-4.8 1894/218=43, 1919/217=39...(4) HG LEU 65 - HZ3 TRP 72 far 0 76 0 - 5.3-9.7 Violated in 0 structures by 0.00 A. Peak 216 from c13ar.peaks (0.76, 7.10, 120.66 ppm; 4.04 A): 2 out of 6 assignments used, quality = 0.94: ?HB3 LEU 73 + HZ3 TRP 72 OK 76 96 83 96 3.1-4.8 209/2.5=68, 2636/212=38...(8) QD1 LEU 87 + HZ3 TRP 72 OK 75 76 100 99 1.9-3.6 2.1/3089=61, ~204=49...(11) HG LEU 73 - HZ3 TRP 72 far 3 60 5 - 3.6-6.4 QD1 LEU 84 - HZ3 TRP 72 far 0 76 0 - 5.3-6.1 QD1 LEU 65 - HZ3 TRP 72 far 0 98 0 - 5.7-7.3 QD2 LEU 89 - HZ3 TRP 72 far 0 71 0 - 9.1-10.0 Violated in 0 structures by 0.00 A. Peak 217 from c13ar.peaks (0.28, 7.10, 120.66 ppm; 4.40 A): 2 out of 4 assignments used, quality = 0.88: QD1 LEU 73 + HZ3 TRP 72 OK 82 100 83 100 3.2-5.7 2.1/218=70, 210/2.5=50...(17) ?HB3 LEU 73 + HZ3 TRP 72 OK 33 40 83 99 3.1-4.8 206/2.4=88, 195/4.3=68...(7) HB3 ARG 44 - HZ3 TRP 72 far 0 97 0 - 4.6-7.9 QD2 LEU 62 - HZ3 TRP 72 far 0 100 0 - 9.6-11.1 Violated in 1 structures by 0.02 A. Peak 218 from c13ar.peaks (-0.64, 7.10, 120.66 ppm; 4.54 A increased from 4.27 A): 1 out of 1 assignment used, quality = 0.92: QD2 LEU 73 + HZ3 TRP 72 OK 92 100 93 100 3.5-4.6 1787/2.4=63...(14) Violated in 4 structures by 0.04 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 3.9-3.9 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 3 assignments used, quality = 0.98: HB3 TRP 72 + HD1 TRP 72 OK 88 97 100 90 2.9-3.2 3.9=60, 3.0/50=50...(7) QB PRO 40 + HD1 TRP 72 OK 82 89 100 92 1.9-2.1 2.2/221=49, 2.2/51=36...(7) HA ARG 44 - HD1 TRP 72 far 0 83 0 - 5.2-6.2 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 = 0.59: HG2 PRO 40 + HD1 TRP 72 OK 59 76 85 91 2.6-4.3 1.8/222=55, 2.2/1567=52...(4) HG2 GLU 41 - HD1 TRP 72 far 0 68 0 - 5.0-6.8 HG3 GLU 76 - HD1 TRP 72 far 0 99 0 - 9.4-11.4 Violated in 1 structures by 0.02 A. Peak 222 from c13ar.peaks (2.10, 7.18, 126.87 ppm; 4.61 A increased from 4.10 A): 1 out of 3 assignments used, quality = 0.99: HG3 PRO 40 + HD1 TRP 72 OK 99 99 100 100 3.5-4.4 1.8/221=93, 2.2/1567=73...(4) HB3 PRO 38 - HD1 TRP 72 far 0 71 0 - 8.7-10.3 QB PRO 75 - HD1 TRP 72 far 0 90 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 223 from c13ar.peaks (1.62, 7.18, 126.87 ppm; 3.17 A): 0 out of 5 assignments used, quality = 0.00: QB ALA 43 - HD1 TRP 72 far 0 95 0 - 4.2-5.6 HG LEU 45 - HD1 TRP 72 far 0 99 0 - 7.2-11.2 QG ARG 48 - HD1 TRP 72 far 0 100 0 - 8.1-10.6 QG ARG 46 - HD1 TRP 72 far 0 71 0 - 8.1-11.7 Violated in 20 structures by 1.35 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: QG2 VAL 77 - HD1 TRP 72 far 0 87 0 - 7.7-8.9 QD2 LEU 86 - HD1 TRP 72 far 0 93 0 - 8.1-13.2 QG1 VAL 77 - HD1 TRP 72 far 0 100 0 - 8.7-10.6 Violated in 20 structures by 1.05 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: QD1 LEU 86 - HD1 TRP 72 far 0 97 0 - 9.5-11.8 Violated in 20 structures by 1.26 A. Peak 226 from c13ar.peaks (0.30, 7.18, 126.87 ppm; 4.14 A): 0 out of 3 assignments used, quality = 0.00: HB3 ARG 44 - HD1 TRP 72 far 15 97 15 - 3.0-6.0 QD1 LEU 73 - HD1 TRP 72 far 0 73 0 - 5.3-6.2 Violated in 10 structures by 0.16 A. Peak 227 from c13ar.peaks (-0.65, 7.18, 126.87 ppm; 4.25 A): 0 out of 1 assignment used, quality = 0.00: QD2 LEU 73 - HD1 TRP 72 far 0 99 0 - 6.3-7.0 Violated in 20 structures by 2.58 A. Peak 228 from c13ar.peaks (3.25, 6.54, 118.07 ppm; 4.22 A): 1 out of 4 assignments used, quality = 0.96: HD3 PRO 97 + QE TYR 52 OK 96 96 100 100 2.4-3.9 241/2.2=81, 2728/3485=59...(12) HD3 PRO 97 - QE TYR 352 far 0 96 0 - 5.8-6.8 QD ARG 103 - QE TYR 52 far 0 100 0 - 9.5-12.4 HB2 PHE 50 - QE TYR 52 far 0 97 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 229 from c13ar.peaks (2.78, 6.54, 118.07 ppm; 3.99 A increased from 3.55 A): 1 out of 4 assignments used, quality = 1.00: QB TYR 52 + QE TYR 52 OK 100 100 100 100 3.9-3.9 3.9=100 QB TYR 52 - QE TYR 352 far 0 100 0 - 4.7-6.1 HB2 ASP 120 - QE TYR 352 far 0 71 0 - 8.3-10.9 HB2 ASP 120 - QE TYR 52 far 0 71 0 - 9.0-10.7 Violated in 0 structures by 0.00 A. Peak 230 from c13ar.peaks (2.41, 6.54, 118.07 ppm; 3.81 A): 0 out of 6 assignments used, quality = 0.00: HB2 PRO 58 - QE TYR 52 far 0 95 0 - 4.4-5.3 HB2 PRO 58 - QE TYR 352 far 0 95 0 - 5.1-7.3 HG2 GLU 60 - QE TYR 352 far 0 100 0 - 6.9-11.0 HG2 GLU 60 - QE TYR 52 far 0 100 0 - 8.0-9.3 QG GLN 105 - QE TYR 52 far 0 99 0 - 9.8-10.9 HB2 PRO 98 - QE TYR 52 far 0 99 0 - 9.9-11.3 Violated in 20 structures by 0.84 A. Peak 231 from c13ar.peaks (2.28, 6.54, 118.07 ppm; 3.21 A): 0 out of 10 assignments used, quality = 0.00: HG2 PRO 58 - QE TYR 352 far 0 89 0 - 3.7-6.5 QG GLU 54 - QE TYR 352 far 0 93 0 - 3.8-5.7 HG2 PRO 97 - QE TYR 52 far 0 99 0 - 3.8-5.5 QG GLU 54 - QE TYR 52 far 0 93 0 - 4.3-5.0 HG2 PRO 58 - QE TYR 52 far 0 89 0 - 4.6-5.6 HB VAL 119 - QE TYR 52 far 0 99 0 - 5.8-7.4 HG2 PRO 97 - QE TYR 352 far 0 99 0 - 7.0-8.0 HB VAL 119 - QE TYR 352 far 0 99 0 - 7.7-9.0 QG GLU 125 - QE TYR 352 far 0 68 0 - 8.6-16.2 QG GLU 125 - QE TYR 52 far 0 68 0 - 8.8-15.6 Violated in 20 structures by 0.39 A. Peak 232 from c13ar.peaks (2.05, 6.54, 118.07 ppm; 3.60 A increased from 3.38 A): 1 out of 11 assignments used, quality = 0.53: HB3 PRO 58 + QE TYR 52 OK 53 63 93 92 2.8-3.7 1747/240=37, ~42=34...(14) HB3 PRO 58 - QE TYR 352 far 0 63 0 - 4.2-6.1 QB GLU 54 - QE TYR 52 far 0 60 0 - 4.3-5.4 HB3 PRO 97 - QE TYR 52 far 0 96 0 - 4.6-6.4 QB GLU 54 - QE TYR 352 far 0 60 0 - 4.9-6.4 HB2 GLN 101 - QE TYR 52 far 0 97 0 - 6.1-7.4 QB GLU 99 - QE TYR 52 far 0 100 0 - 6.4-8.6 HB3 PRO 97 - QE TYR 352 far 0 96 0 - 7.9-9.2 HG3 GLN 101 - QE TYR 52 far 0 99 0 - 8.8-10.1 QB GLU 99 - QE TYR 352 far 0 100 0 - 9.1-10.3 HB2 GLN 101 - QE TYR 352 far 0 97 0 - 9.4-10.4 Violated in 4 structures by 0.02 A. Peak 233 from c13ar.peaks (1.91, 6.54, 118.07 ppm; 2.93 A): 0 out of 5 assignments used, quality = 0.00: QB ALA 61 - QE TYR 52 far 0 96 0 - 7.2-8.8 QB ALA 61 - QE TYR 352 far 0 96 0 - 8.3-10.6 HG LEU 122 - QE TYR 52 far 0 60 0 - 9.3-13.5 HB2 ARG 124 - QE TYR 352 far 0 99 0 - 9.8-15.9 HB2 LEU 93 - QE TYR 52 far 0 71 0 - 10.0-11.3 Violated in 20 structures by 4.56 A. Peak 234 from c13ar.peaks (1.60, 6.54, 118.07 ppm; 5.02 A increased from 4.23 A): 2 out of 4 assignments used, quality = 0.99: QB ALA 95 + QE TYR 52 OK 98 98 100 100 3.5-5.0 246/2.2=89, 1713/3.9=71...(6) HG12 ILE 100 + QE TYR 52 OK 46 68 68 100 4.2-5.5 2.1/3485=94, ~3486=53...(9) QB ALA 95 - QE TYR 352 far 0 98 0 - 5.5-6.7 HG12 ILE 100 - QE TYR 352 far 0 68 0 - 7.2-8.1 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 4 assignments used, quality = 0.00: QB ALA 55 - QE TYR 352 poor 12 100 30 41 3.6-5.6 2.1/47=30, 826/400=11 QB ALA 55 - QE TYR 52 far 5 100 5 - 4.2-6.0 QB ALA 115 - QE TYR 52 far 0 73 0 - 9.0-10.1 QB ALA 102 - QE TYR 52 far 0 89 0 - 9.2-10.3 Violated in 18 structures by 0.54 A. Peak 236 from c13ar.peaks (1.28, 6.54, 118.07 ppm; 4.13 A): 0 out of 2 assignments used, quality = 0.00: QG2 THR 56 - QE TYR 52 far 5 100 5 - 4.0-5.8 QG2 THR 56 - QE TYR 352 far 0 100 0 - 5.6-7.7 Violated in 20 structures by 1.24 A. Peak 237 from c13ar.peaks (0.89, 6.54, 118.07 ppm; 3.42 A): 2 out of 12 assignments used, quality = 0.90: QD1 ILE 100 + QE TYR 52 OK 80 97 88 94 2.6-3.5 3485=61, 3472/240=42...(7) HB3 LEU 96 + QE TYR 52 OK 51 60 98 88 2.0-3.4 3.1/240=48, 249/2.2=31...(7) QD1 ILE 100 - QE TYR 352 far 0 97 0 - 4.4-5.1 QG2 ILE 100 - QE TYR 52 far 0 98 0 - 5.0-6.3 HB3 LEU 96 - QE TYR 352 far 0 60 0 - 5.0-6.1 QG2 ILE 100 - QE TYR 352 far 0 98 0 - 6.4-7.4 QQG VAL 104 - QE TYR 52 far 0 85 0 - 6.9-8.0 QD2 LEU 122 - QE TYR 52 far 0 76 0 - 7.3-11.9 QD1 LEU 122 - QE TYR 52 far 0 78 0 - 8.0-10.3 QD2 LEU 122 - QE TYR 352 far 0 76 0 - 8.7-13.0 QQG VAL 104 - QE TYR 352 far 0 85 0 - 8.9-9.7 QD1 LEU 122 - QE TYR 352 far 0 78 0 - 9.7-11.4 Violated in 0 structures by 0.00 A. Peak 238 from c13ar.peaks (0.97, 6.54, 118.07 ppm; 3.49 A): 0 out of 2 assignments used, quality = 0.00: QG2 VAL 119 - QE TYR 52 far 0 98 0 - 4.6-6.3 QG2 VAL 119 - QE TYR 352 far 0 98 0 - 5.7-7.3 Violated in 20 structures by 1.70 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 4.1-5.3 2.1/240=100, 251/2.2=83...(9) QD1 LEU 96 - QE TYR 352 far 0 100 0 - 6.6-7.3 Violated in 0 structures by 0.00 A. Peak 240 from c13ar.peaks (-0.07, 6.54, 118.07 ppm; 3.63 A): 1 out of 2 assignments used, quality = 0.98: QD2 LEU 96 + QE TYR 52 OK 98 100 100 98 2.0-3.7 3346=49, 3472/3485=44...(15) QD2 LEU 96 - QE TYR 352 far 0 100 0 - 4.1-5.0 Violated in 2 structures by 0.01 A. Peak 241 from c13ar.peaks (3.24, 6.82, 132.56 ppm; 3.70 A): 1 out of 4 assignments used, quality = 0.27: HD3 PRO 97 + QD TYR 52 OK 27 99 28 98 3.7-4.8 228/2.2=55, 1.8/3426=37...(11) HD3 PRO 97 - QD TYR 352 far 0 99 0 - 6.9-7.7 HB2 PHE 50 - QD TYR 52 far 0 89 0 - 7.7-8.4 QD ARG 124 - QD TYR 352 far 0 81 0 - 9.2-14.0 Violated in 19 structures by 0.78 A. Peak 242 from c13ar.peaks (2.78, 6.82, 132.56 ppm; 2.80 A): 1 out of 3 assignments used, quality = 1.00: QB TYR 52 + QD TYR 52 OK 100 100 100 100 2.1-2.1 2.1=100 QB TYR 52 - QD TYR 352 far 0 100 0 - 6.2-6.9 HB2 ASP 120 - QD TYR 352 far 0 71 0 - 6.4-8.9 Violated in 0 structures by 0.00 A. Peak 243 from c13ar.peaks (2.28, 6.82, 132.56 ppm; 3.32 A): 0 out of 9 assignments used, quality = 0.00: HG2 PRO 58 - QD TYR 352 far 0 76 0 - 3.4-5.8 HG2 PRO 58 - QD TYR 52 far 0 76 0 - 4.5-5.1 HG2 PRO 97 - QD TYR 52 far 0 100 0 - 4.9-6.6 QG GLU 54 - QD TYR 52 far 0 83 0 - 5.6-6.4 QG GLU 54 - QD TYR 352 far 0 83 0 - 5.6-7.2 HB VAL 119 - QD TYR 52 far 0 93 0 - 7.1-8.1 HB VAL 119 - QD TYR 352 far 0 93 0 - 7.1-8.1 HG2 PRO 97 - QD TYR 352 far 0 100 0 - 8.3-9.2 QG GLU 125 - QD TYR 352 far 0 83 0 - 8.9-15.3 Violated in 20 structures by 0.72 A. Peak 244 from c13ar.peaks (1.91, 6.82, 132.56 ppm; 2.84 A): 0 out of 5 assignments used, quality = 0.00: QB ALA 61 - QD TYR 52 far 0 96 0 - 5.5-7.1 QB ALA 61 - QD TYR 352 far 0 96 0 - 8.7-10.7 HB2 ARG 124 - QD TYR 352 far 0 99 0 - 9.0-15.4 HB2 LEU 93 - QD TYR 52 far 0 71 0 - 9.1-10.3 HG LEU 122 - QD TYR 352 far 0 60 0 - 9.5-13.4 Violated in 20 structures by 3.57 A. Peak 245 from c13ar.peaks (2.09, 6.82, 132.56 ppm; 3.56 A): 1 out of 8 assignments used, quality = 0.82: HB3 PRO 58 + QD TYR 52 OK 82 89 100 92 1.9-2.9 2.3/42=58, ~2168=20...(14) HG3 PRO 97 - QD TYR 52 far 0 99 0 - 4.7-6.8 HB3 PRO 58 - QD TYR 352 far 0 89 0 - 5.3-6.2 QB GLN 59 - QD TYR 352 far 0 87 0 - 5.3-8.3 QB GLN 59 - QD TYR 52 far 0 87 0 - 6.5-7.3 HG3 PRO 97 - QD TYR 352 far 0 99 0 - 8.4-9.5 HG3 PRO 98 - QD TYR 52 far 0 97 0 - 8.7-10.4 QG PRO 126 - QD TYR 352 far 0 73 0 - 9.1-17.9 Violated in 0 structures by 0.00 A. Peak 246 from c13ar.peaks (1.61, 6.82, 132.56 ppm; 4.25 A increased from 3.77 A): 1 out of 3 assignments used, quality = 0.93: QB ALA 95 + QD TYR 52 OK 93 100 100 93 1.9-4.1 1713/2.1=79, 234/2.2=36...(5) QB ALA 95 - QD TYR 352 far 0 100 0 - 5.7-6.6 QG ARG 48 - QD TYR 52 far 0 98 0 - 8.9-12.0 Violated in 0 structures by 0.00 A. Peak 247 from c13ar.peaks (1.45, 6.82, 132.56 ppm; 5.49 A increased from 4.39 A): 1 out of 3 assignments used, quality = 0.85: QB ALA 55 + QD TYR 52 OK 85 90 100 94 5.0-5.3 3.6/63=81, 4.5/2184=59, ~47=25 QB ALA 55 - QD TYR 352 far 5 90 5 - 5.4-7.0 QB ALA 102 - QD TYR 52 far 0 100 0 - 9.3-10.3 Violated in 0 structures by 0.00 A. Peak 248 from c13ar.peaks (1.29, 6.82, 132.56 ppm; 4.43 A): 1 out of 4 assignments used, quality = 0.99: QG2 THR 56 + QD TYR 52 OK 99 100 100 99 1.9-3.9 2.1/44=89, 818/63=55...(7) QG2 THR 56 - QD TYR 352 far 0 100 0 - 6.7-8.6 HG3 GLN 91 - QD TYR 52 far 0 98 0 - 8.1-11.9 HB3 LEU 62 - QD TYR 52 far 0 68 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 249 from c13ar.peaks (0.90, 6.82, 132.56 ppm; 4.36 A increased from 3.49 A): 2 out of 11 assignments used, quality = 0.77: HB3 LEU 96 + QD TYR 52 OK 69 78 90 98 3.4-4.5 4.7/241=50, 3.1/251=49...(9) QD1 ILE 100 + QD TYR 52 OK 26 87 30 98 4.4-5.2 3485/2.2=70, 2728/241=59...(6) QD1 ILE 100 - QD TYR 352 far 0 87 0 - 4.9-5.3 HB3 LEU 96 - QD TYR 352 far 0 78 0 - 5.8-6.6 QG2 ILE 100 - QD TYR 352 far 0 100 0 - 6.1-7.1 QG2 ILE 100 - QD TYR 52 far 0 100 0 - 6.5-7.7 QQG VAL 104 - QD TYR 52 far 0 68 0 - 7.2-7.9 QQG VAL 104 - QD TYR 352 far 0 68 0 - 8.5-9.2 QD1 LEU 122 - QD TYR 52 far 0 60 0 - 8.8-11.1 QD1 LEU 122 - QD TYR 352 far 0 60 0 - 9.1-10.9 QG1 VAL 88 - QD TYR 52 far 0 98 0 - 9.8-10.8 Violated in 2 structures by 0.00 A. Peak 250 from c13ar.peaks (0.97, 6.82, 132.56 ppm; 3.77 A): 0 out of 3 assignments used, quality = 0.00: QG2 VAL 119 - QD TYR 352 far 0 98 0 - 4.7-6.2 QG2 VAL 119 - QD TYR 52 far 0 98 0 - 5.8-6.8 HG LEU 65 - QD TYR 52 far 0 100 0 - 9.9-12.3 Violated in 20 structures by 1.27 A. Peak 251 from c13ar.peaks (0.54, 6.82, 132.56 ppm; 5.13 A increased from 4.32 A): 1 out of 2 assignments used, quality = 0.92: QD1 LEU 96 + QD TYR 52 OK 92 100 93 100 4.3-5.1 ~240=74, 239/2.2=70...(8) QD1 LEU 96 - QD TYR 352 far 0 100 0 - 6.6-7.0 Violated in 7 structures by 0.05 A. Peak 252 from c13ar.peaks (-0.07, 6.82, 132.56 ppm; 3.35 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 96 - QD TYR 52 far 10 100 10 - 3.1-4.6 QD2 LEU 96 - QD TYR 352 far 0 100 0 - 4.1-4.5 Violated in 18 structures by 0.37 A. Peak 254 from c13ar.peaks (4.53, 8.16, 137.22 ppm; 4.67 A): 0 out of 2 assignments used, quality = 0.00: HA ASP 120 - HE1 HIS 351 far 0 60 0 - 9.1-12.4 HA CYS 49 - HE1 HIS 51 far 0 100 0 - 10.0-10.5 Violated in 20 structures by 4.62 A. Peak 255 from c13ar.peaks (3.81, 8.16, 137.22 ppm; 5.27 A): 0 out of 7 assignments used, quality = 0.00: HD2 PRO 97 - HE1 HIS 51 lone 0 97 48 1 3.7-8.0 HD3 PRO 98 - HE1 HIS 51 lone 0 63 35 1 2.8-8.8 HA GLU 54 - HE1 HIS 51 far 0 73 0 - 6.6-9.0 HA3 GLY 94 - HE1 HIS 51 far 0 85 0 - 7.7-11.7 HD3 PRO 58 - HE1 HIS 51 far 0 99 0 - 8.7-12.3 HA GLU 54 - HE1 HIS 351 far 0 73 0 - 9.1-12.7 HD3 PRO 58 - HE1 HIS 351 far 0 99 0 - 9.2-12.8 Violated in 6 structures by 0.18 A. Peak 256 from c13ar.peaks (3.09, 8.16, 137.22 ppm; 4.92 A): 0 out of 0 assignments used, quality = 0.00: Peak 257 from c13ar.peaks (2.90, 8.16, 137.22 ppm; 5.13 A increased from 4.56 A): 1 out of 1 assignment used, quality = 0.75: HB3 HIS 51 + HE1 HIS 51 OK 75 81 100 92 4.9-5.2 5.3=89, 784/7.5=30 Violated in 4 structures by 0.01 A. Peak 258 from c13ar.peaks (2.17, 8.16, 137.22 ppm; 4.83 A increased from 3.86 A): 1 out of 3 assignments used, quality = 0.83: QG GLU 53 + HE1 HIS 51 OK 83 90 93 100 3.8-5.0 2092=87, 2.5/260=78...(5) HG2 PRO 98 - HE1 HIS 51 far 2 85 3 - 4.9-10.5 HG3 PRO 58 - HE1 HIS 51 far 0 65 0 - 9.1-12.4 Violated in 2 structures by 0.01 A. Peak 259 from c13ar.peaks (2.00, 8.16, 137.22 ppm; 4.21 A): 0 out of 5 assignments used, quality = 0.00: HB2 GLU 53 - HE1 HIS 51 far 0 78 0 - 4.5-6.1 HB3 PRO 98 - HE1 HIS 51 far 0 99 0 - 5.8-11.7 QB GLU 54 - HE1 HIS 51 far 0 78 0 - 6.4-8.2 QB ARG 123 - HE1 HIS 351 far 0 78 0 - 7.6-12.0 QB GLU 54 - HE1 HIS 351 far 0 78 0 - 9.2-13.2 Violated in 20 structures by 1.12 A. Peak 260 from c13ar.peaks (1.78, 8.16, 137.22 ppm; 4.46 A): 1 out of 3 assignments used, quality = 0.79: HB3 GLU 53 + HE1 HIS 51 OK 79 99 93 87 3.0-4.7 3.0/64=65, 2.5/258=62 HB3 ARG 124 - HE1 HIS 351 far 0 90 0 - 8.1-17.3 QB ARG 48 - HE1 HIS 51 far 0 100 0 - 9.8-13.6 Violated in 1 structures by 0.01 A. Peak 261 from c13ar.peaks (3.29, 7.29, 130.75 ppm; 4.69 A increased from 4.41 A): 1 out of 2 assignments used, quality = 0.63: HB2 PHE 50 + QE PHE 50 OK 63 63 100 100 4.4-4.5 4.4=100 HB2 PHE 47 - QE PHE 50 far 0 93 0 - 8.7-11.0 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 87 100 95 1.8-3.7 2.5/2071=49, 2065=42...(7) QB TYR 52 - QE PHE 350 far 0 87 0 - 7.8-9.3 Violated in 0 structures by 0.00 A. Peak 263 from c13ar.peaks (2.62, 7.29, 130.75 ppm; 4.48 A increased from 4.22 A): 1 out of 1 assignment used, quality = 1.00: HB3 PHE 50 + QE PHE 50 OK 100 100 100 100 4.4-4.4 4.4=100 Violated in 0 structures by 0.00 A. Peak 264 from c13ar.peaks (2.29, 7.29, 130.75 ppm; 3.86 A): 0 out of 11 assignments used, quality = 0.00: HG2 PRO 58 - QE PHE 350 far 0 60 0 - 4.3-6.0 HB2 GLN 64 - QE PHE 50 far 0 99 0 - 5.0-7.4 HG2 PRO 58 - QE PHE 50 far 0 60 0 - 5.2-7.8 HB VAL 119 - QE PHE 350 far 0 83 0 - 6.2-9.8 QG GLU 125 - QE PHE 350 far 0 93 0 - 6.4-15.9 HG2 PRO 97 - QE PHE 50 far 0 99 0 - 8.4-12.0 QG GLU 54 - QE PHE 350 far 0 68 0 - 8.9-12.4 HB2 PRO 126 - QE PHE 350 far 0 78 0 - 9.2-20.5 HG3 GLU 114 - QE PHE 350 far 0 83 0 - 9.4-13.1 HB VAL 119 - QE PHE 50 far 0 83 0 - 9.6-13.0 QG GLU 54 - QE PHE 50 far 0 68 0 - 9.8-11.2 Violated in 20 structures by 0.64 A. Peak 265 from c13ar.peaks (2.15, 7.29, 130.75 ppm; 3.80 A): 1 out of 8 assignments used, quality = 0.62: HB2 GLU 60 + QE PHE 50 OK 62 73 100 84 1.3-2.2 276/2.2=48, 1607/266=44...(4) HB3 GLN 64 - QE PHE 50 far 0 98 0 - 5.1-8.5 QG GLU 53 - QE PHE 50 far 0 100 0 - 6.0-6.8 HB2 LEU 118 - QE PHE 350 far 0 60 0 - 7.8-11.2 HB2 LEU 68 - QE PHE 50 far 0 95 0 - 8.2-10.8 QB GLU 67 - QE PHE 50 far 0 63 0 - 8.7-11.6 QG GLU 90 - QE PHE 50 far 0 97 0 - 8.9-13.6 HB2 GLU 60 - QE PHE 350 far 0 73 0 - 9.1-10.6 Violated in 0 structures by 0.00 A. Peak 266 from c13ar.peaks (1.91, 7.29, 130.75 ppm; 3.28 A): 1 out of 10 assignments used, quality = 0.85: QB ALA 61 + QE PHE 50 OK 85 96 93 96 2.8-3.6 1667=56, 277/2.2=55...(8) QB ARG 46 - QE PHE 50 far 0 85 0 - 6.3-10.2 HB3 GLU 113 - QE PHE 350 far 0 95 0 - 7.3-10.5 HG LEU 118 - QE PHE 350 far 0 60 0 - 7.7-11.1 HB2 LEU 93 - QE PHE 50 far 0 71 0 - 7.8-11.8 HG LEU 122 - QE PHE 350 far 0 60 0 - 8.5-13.4 HB3 PRO 112 - QE PHE 50 far 0 100 0 - 8.9-10.9 HB2 ARG 124 - QE PHE 350 far 0 99 0 - 9.2-16.0 QB ALA 61 - QE PHE 350 far 0 96 0 - 9.2-10.8 HB3 PRO 112 - QE PHE 350 far 0 100 0 - 9.4-10.9 Violated in 2 structures by 0.02 A. Peak 267 from c13ar.peaks (1.62, 7.29, 130.75 ppm; 4.35 A increased from 3.87 A): 1 out of 5 assignments used, quality = 0.90: QB ALA 95 + QE PHE 50 OK 90 100 93 97 2.0-4.9 1723=89, 2059/262=44...(5) QG ARG 48 - QE PHE 50 far 0 100 0 - 5.2-9.7 QB ALA 95 - QE PHE 350 far 0 100 0 - 6.0-7.1 QG ARG 66 - QE PHE 50 far 0 71 0 - 9.6-11.7 QB ALA 43 - QE PHE 50 far 0 99 0 - 9.8-12.2 Violated in 2 structures by 0.03 A. Peak 268 from c13ar.peaks (1.44, 7.29, 130.75 ppm; 4.12 A): 0 out of 3 assignments used, quality = 0.00: QB ALA 55 - QE PHE 50 far 0 98 0 - 7.1-8.6 HB3 LEU 118 - QE PHE 350 far 0 73 0 - 8.5-12.3 QB ALA 55 - QE PHE 350 far 0 98 0 - 8.8-11.4 Violated in 20 structures by 3.07 A. Peak 269 from c13ar.peaks (1.05, 7.29, 130.75 ppm; 3.94 A): 0 out of 1 assignment used, quality = 0.00: QD1 LEU 68 - QE PHE 50 far 0 100 0 - 5.1-7.1 Violated in 20 structures by 1.68 A. Peak 270 from c13ar.peaks (0.97, 7.29, 130.75 ppm; 4.06 A): 0 out of 4 assignments used, quality = 0.00: QG2 VAL 119 - QE PHE 350 far 5 98 5 - 3.5-6.4 HG LEU 65 - QE PHE 50 far 0 100 0 - 5.7-8.2 QD2 LEU 68 - QE PHE 50 far 0 99 0 - 6.5-9.1 QG2 VAL 119 - QE PHE 50 far 0 98 0 - 7.7-10.2 Violated in 18 structures by 0.81 A. Peak 271 from c13ar.peaks (0.76, 7.29, 130.75 ppm; 3.99 A): 0 out of 5 assignments used, quality = 0.00: QD1 LEU 65 - QE PHE 50 far 0 100 0 - 4.7-6.3 QD2 LEU 89 - QE PHE 50 far 0 85 0 - 8.0-11.9 QD2 LEU 89 - QE PHE 350 far 0 85 0 - 9.0-11.6 QD1 LEU 65 - QE PHE 350 far 0 100 0 - 9.8-11.2 QD2 LEU 45 - QE PHE 50 far 0 65 0 - 9.9-12.6 Violated in 20 structures by 1.53 A. Peak 272 from c13ar.peaks (0.60, 7.29, 130.75 ppm; 4.12 A): 0 out of 1 assignment used, quality = 0.00: QD2 LEU 65 - QE PHE 50 far 0 100 0 - 5.0-5.5 Violated in 20 structures by 1.15 A. Peak 273 from c13ar.peaks (3.28, 7.02, 132.31 ppm; 3.13 A): 1 out of 3 assignments used, quality = 0.81: HB2 PHE 50 + QD PHE 50 OK 81 81 100 100 2.3-2.7 2.4=100 HB2 PHE 47 - QD PHE 50 far 0 99 0 - 7.2-9.1 QD ARG 46 - QD PHE 50 far 0 68 0 - 7.6-10.5 Violated in 0 structures by 0.00 A. Peak 274 from c13ar.peaks (2.63, 7.02, 132.31 ppm; 3.08 A): 1 out of 1 assignment used, quality = 0.89: HB3 PHE 50 + QD PHE 50 OK 89 89 100 100 2.3-2.6 2.4=100 Violated in 0 structures by 0.00 A. Peak 275 from c13ar.peaks (2.28, 7.02, 132.31 ppm; 4.10 A): 0 out of 7 assignments used, quality = 0.00: HB2 GLN 64 - QD PHE 50 far 0 100 0 - 4.4-7.3 HG2 PRO 58 - QD PHE 350 far 0 76 0 - 5.7-7.9 HG2 PRO 58 - QD PHE 50 far 0 76 0 - 6.2-7.9 QG GLU 125 - QD PHE 350 far 0 83 0 - 6.9-16.9 HB VAL 119 - QD PHE 350 far 0 93 0 - 7.7-11.9 HG3 GLU 67 - QD PHE 50 far 0 57 0 - 9.0-11.2 HB VAL 119 - QD PHE 50 far 0 93 0 - 9.9-12.4 Violated in 20 structures by 1.15 A. Peak 276 from c13ar.peaks (2.14, 7.02, 132.31 ppm; 4.39 A increased from 3.90 A): 1 out of 11 assignments used, quality = 0.92: HB2 GLU 60 + QD PHE 50 OK 92 97 100 95 1.8-4.4 265/2.2=74, 1607/277=54...(4) HB3 GLN 64 - QD PHE 50 far 0 100 0 - 5.0-8.4 QB GLN 59 - QD PHE 350 far 0 65 0 - 5.3-7.0 QB GLN 59 - QD PHE 50 far 0 65 0 - 5.4-6.6 QG GLU 53 - QD PHE 50 far 0 90 0 - 6.6-7.4 HB2 LEU 68 - QD PHE 50 far 0 68 0 - 7.4-8.9 QG GLU 90 - QD PHE 50 far 0 100 0 - 8.5-12.1 QB GLU 67 - QD PHE 50 far 0 92 0 - 8.8-11.0 QB GLU 114 - QD PHE 350 far 0 76 0 - 9.8-11.4 HB2 LEU 118 - QD PHE 350 far 0 90 0 - 9.8-13.1 HB2 GLU 60 - QD PHE 350 far 0 97 0 - 10.0-11.1 Violated in 1 structures by 0.00 A. Peak 277 from c13ar.peaks (1.91, 7.02, 132.31 ppm; 3.66 A): 1 out of 7 assignments used, quality = 0.95: QB ALA 61 + QD PHE 50 OK 95 96 100 100 1.8-2.4 266/2.2=76, 1666=75...(11) QB ARG 46 - QD PHE 50 far 0 85 0 - 4.8-8.3 HB3 GLU 113 - QD PHE 350 far 0 95 0 - 7.8-9.7 HB2 LEU 93 - QD PHE 50 far 0 71 0 - 7.9-10.0 HB3 PRO 112 - QD PHE 50 far 0 100 0 - 8.3-10.4 HG LEU 118 - QD PHE 350 far 0 60 0 - 9.4-12.6 HG LEU 122 - QD PHE 350 far 0 60 0 - 9.7-15.1 Violated in 0 structures by 0.00 A. Peak 278 from c13ar.peaks (1.62, 7.02, 132.31 ppm; 3.01 A): 0 out of 6 assignments used, quality = 0.00: QB ALA 95 - QD PHE 50 far 0 97 0 - 3.4-4.5 QG ARG 48 - QD PHE 50 far 0 100 0 - 4.2-7.8 QG ARG 46 - QD PHE 50 far 0 71 0 - 6.1-9.3 QB ALA 95 - QD PHE 350 far 0 97 0 - 7.0-8.6 QB ALA 43 - QD PHE 50 far 0 95 0 - 8.7-10.6 HG LEU 45 - QD PHE 50 far 0 99 0 - 9.0-12.8 Violated in 20 structures by 0.74 A. Peak 279 from c13ar.peaks (1.05, 7.02, 132.31 ppm; 3.16 A): 0 out of 1 assignment used, quality = 0.00: QD1 LEU 68 - QD PHE 50 far 0 100 0 - 4.4-5.5 Violated in 20 structures by 1.57 A. Peak 281 from c13ar.peaks (0.60, 7.02, 132.31 ppm; 3.32 A): 0 out of 1 assignment used, quality = 0.00: QD2 LEU 65 - QD PHE 50 far 0 100 0 - 3.6-4.3 Violated in 20 structures by 0.89 A. Peak 283 from c13ar.peaks (0.97, 7.02, 132.31 ppm; 3.49 A): 0 out of 4 assignments used, quality = 0.00: QG2 VAL 119 - QD PHE 350 far 0 98 0 - 4.6-8.1 HG LEU 65 - QD PHE 50 far 0 100 0 - 5.1-6.9 QD2 LEU 68 - QD PHE 50 far 0 99 0 - 6.0-7.4 QG2 VAL 119 - QD PHE 50 far 0 98 0 - 8.2-9.8 Violated in 20 structures by 1.51 A. Peak 284 from c13ar.peaks (0.76, 7.02, 132.31 ppm; 3.56 A): 0 out of 4 assignments used, quality = 0.00: QD1 LEU 65 - QD PHE 50 far 0 100 0 - 4.2-5.0 QD2 LEU 89 - QD PHE 50 far 0 85 0 - 8.2-10.9 QD2 LEU 45 - QD PHE 50 far 0 65 0 - 8.2-10.8 QD2 LEU 89 - QD PHE 350 far 0 85 0 - 9.9-12.2 Violated in 20 structures by 0.95 A. Peak 285 from c13ar.peaks (3.11, 7.18, 129.20 ppm; 5.50 A increased from 4.80 A): 1 out of 4 assignments used, quality = 0.91: HA CYS 69 + HZ PHE 47 OK 91 98 93 100 4.7-5.6 3.0/86=70, ~311=65...(10) HB2 PHE 92 - HZ PHE 47 far 0 100 0 - 7.0-7.7 HD2 ARG 66 - HZ PHE 47 far 0 87 0 - 9.5-10.9 HB2 CYS 49 - HZ PHE 47 far 0 68 0 - 9.6-11.3 Violated in 3 structures by 0.03 A. Peak 286 from c13ar.peaks (2.54, 7.18, 129.20 ppm; 4.21 A): 0 out of 1 assignment used, quality = 0.00: HG2 PRO 112 - HZ PHE 47 far 0 100 0 - 8.9-10.7 Violated in 20 structures by 5.72 A. Peak 288 from c13ar.peaks (1.70, 7.18, 129.20 ppm; 3.62 A): 2 out of 3 assignments used, quality = 0.99: HB3 LEU 87 + HZ PHE 47 OK 92 98 100 94 1.9-2.6 1.8/290=62, 3103=35...(7) QB GLN 91 + HZ PHE 47 OK 86 93 100 92 2.0-3.2 3.1/85=40, 2.5/87=32...(8) Violated in 0 structures by 0.00 A. Peak 290 from c13ar.peaks (2.34, 7.18, 129.20 ppm; 4.03 A): 1 out of 2 assignments used, quality = 0.87: HB2 LEU 87 + HZ PHE 47 OK 87 92 100 95 2.7-3.7 1.8/3103=47, 3.0/3099=42...(8) HB VAL 88 - HZ PHE 47 far 0 85 0 - 4.5-6.2 Violated in 0 structures by 0.00 A. Peak 291 from c13ar.peaks (0.60, 7.18, 129.20 ppm; 4.95 A increased from 4.17 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 65 + HZ PHE 47 OK 100 100 100 100 2.8-4.9 319/2.2=96, 2.1/292=89...(16) HG2 ARG 44 - HZ PHE 47 far 0 100 0 - 5.4-8.5 Violated in 0 structures by 0.00 A. Peak 292 from c13ar.peaks (0.76, 7.18, 129.20 ppm; 4.28 A increased from 4.03 A): 1 out of 6 assignments used, quality = 0.98: QD1 LEU 65 + HZ PHE 47 OK 98 98 100 100 3.1-4.1 318/2.2=81, 2.1/291=58...(14) QD1 LEU 87 - HZ PHE 47 far 8 76 10 - 3.7-5.1 HG LEU 73 - HZ PHE 47 far 0 60 0 - 6.2-9.6 QD1 LEU 84 - HZ PHE 47 far 0 76 0 - 6.3-7.0 QD2 LEU 89 - HZ PHE 47 far 0 71 0 - 6.7-7.6 Violated in 0 structures by 0.00 A. Peak 293 from c13ar.peaks (0.93, 7.18, 129.20 ppm; 3.76 A): 0 out of 3 assignments used, quality = 0.00: QG1 VAL 88 - HZ PHE 47 far 0 76 0 - 5.0-5.7 QD1 LEU 93 - HZ PHE 47 far 0 100 0 - 7.9-9.3 Violated in 20 structures by 1.46 A. Peak 294 from c13ar.peaks (1.13, 7.18, 129.20 ppm; 3.73 A): 0 out of 2 assignments used, quality = 0.00: QG2 VAL 88 - HZ PHE 47 far 0 92 0 - 4.2-4.9 Violated in 20 structures by 0.88 A. Peak 295 from c13ar.peaks (1.31, 7.18, 129.20 ppm; 5.30 A increased from 4.24 A): 1 out of 4 assignments used, quality = 0.62: HG3 GLN 91 + HZ PHE 47 OK 62 63 100 99 3.4-5.2 8294/291=65, 3.6/87=63...(6) HB3 LEU 89 - HZ PHE 47 far 0 68 0 - 6.4-8.2 HB3 LEU 62 - HZ PHE 47 far 0 99 0 - 7.2-8.1 Violated in 1 structures by 0.00 A. Peak 296 from c13ar.peaks (1.80, 7.18, 129.20 ppm; 3.81 A): 0 out of 6 assignments used, quality = 0.00: QB ARG 48 - HZ PHE 47 far 0 85 0 - 4.1-7.2 HG LEU 87 - HZ PHE 47 far 0 99 0 - 4.1-4.9 HG LEU 86 - HZ PHE 47 far 0 100 0 - 6.0-9.2 HG LEU 84 - HZ PHE 47 far 0 89 0 - 6.7-9.9 QE MET 83 - HZ PHE 47 far 0 63 0 - 8.4-9.6 HG3 PRO 112 - HZ PHE 47 far 0 83 0 - 8.5-11.4 Violated in 11 structures by 0.16 A. Peak 297 from c13ar.peaks (3.28, 7.24, 132.05 ppm; 3.62 A): 1 out of 3 assignments used, quality = 0.99: HB2 PHE 47 + QD PHE 47 OK 99 99 100 100 2.3-2.7 2.4=100 HB2 PHE 50 - QD PHE 47 far 0 81 0 - 5.8-7.7 QD ARG 46 - QD PHE 47 far 0 68 0 - 6.4-7.2 Violated in 0 structures by 0.00 A. Peak 298 from c13ar.peaks (3.05, 7.24, 132.05 ppm; 3.61 A): 1 out of 3 assignments used, quality = 0.93: HB3 PHE 47 + QD PHE 47 OK 93 93 100 100 2.3-2.7 2.4=100 HB3 PHE 92 - QD PHE 47 far 0 100 0 - 8.1-9.1 HD3 ARG 66 - QD PHE 47 far 0 97 0 - 8.7-10.0 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 0 assignments used, quality = 0.00: Peak 300 from c13ar.peaks (2.54, 7.24, 132.05 ppm; 4.22 A): 0 out of 0 assignments used, quality = 0.00: Peak 301 from c13ar.peaks (2.17, 7.24, 132.05 ppm; 3.74 A): 1 out of 6 assignments used, quality = 0.89: HB2 LEU 68 + QD PHE 47 OK 89 99 90 99 1.7-4.1 3.1/306=55, 1.8/2523=49...(11) QB GLN 71 - QD PHE 47 far 0 63 0 - 5.6-7.6 QG GLU 90 - QD PHE 47 far 0 60 0 - 5.8-8.5 HB3 GLN 64 - QD PHE 47 far 0 63 0 - 6.3-8.0 HG3 GLU 41 - QD PHE 47 far 0 68 0 - 9.4-11.3 HG3 MET 83 - QD PHE 47 far 0 85 0 - 9.7-11.1 Violated in 3 structures by 0.06 A. Peak 302 from c13ar.peaks (1.34, 7.24, 132.05 ppm; 4.77 A increased from 4.24 A): 1 out of 5 assignments used, quality = 0.93: HB3 LEU 65 + QD PHE 47 OK 93 97 95 100 3.5-4.8 315/2.2=90, 3.1/2404=80...(15) HB3 LEU 62 - QD PHE 47 far 0 71 0 - 7.8-8.9 HB3 LEU 86 - QD PHE 47 far 0 100 0 - 8.9-9.9 HB3 LEU 89 - QD PHE 47 far 0 99 0 - 9.1-10.3 Violated in 4 structures by 0.02 A. Peak 303 from c13ar.peaks (0.60, 7.24, 132.05 ppm; 3.54 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 65 + QD PHE 47 OK 100 100 100 100 1.8-3.2 2404=88, 319/2.2=64...(16) HG2 ARG 44 - QD PHE 47 poor 13 100 43 31 2.5-5.0 3.0/1837=25, ~3237=4, ~1838=3 Violated in 0 structures by 0.00 A. Peak 304 from c13ar.peaks (0.76, 7.24, 132.05 ppm; 4.69 A increased from 3.95 A): 1 out of 6 assignments used, quality = 1.00: QD1 LEU 65 + QD PHE 47 OK 100 100 100 100 3.5-4.7 2398=97, 2.1/2404=92...(15) QD1 LEU 87 - QD PHE 47 far 4 89 5 - 4.7-6.3 QD2 LEU 45 - QD PHE 47 far 0 65 0 - 5.6-7.1 QD1 LEU 84 - QD PHE 47 far 0 89 0 - 6.2-6.9 QD2 LEU 89 - QD PHE 47 far 0 85 0 - 8.4-9.5 Violated in 1 structures by 0.00 A. Peak 305 from c13ar.peaks (0.97, 7.24, 132.05 ppm; 4.46 A increased from 3.76 A): 2 out of 3 assignments used, quality = 0.99: QD2 LEU 68 + QD PHE 47 OK 97 100 98 100 3.4-4.5 2530=95, 2483/2.4=89...(13) HG LEU 65 + QD PHE 47 OK 69 98 70 100 2.4-5.2 2.1/2404=87, 2.1/304=69...(13) Violated in 0 structures by 0.00 A. Peak 306 from c13ar.peaks (1.07, 7.24, 132.05 ppm; 3.75 A): 1 out of 2 assignments used, quality = 0.78: QD1 LEU 68 + QD PHE 47 OK 78 78 100 100 2.0-3.2 3.1/301=55, 2.1/2530=51...(14) 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 4 assignments used, quality = 0.00: QG ARG 66 - QD PHE 47 far 0 93 0 - 6.4-7.5 QB ALA 63 - QD PHE 47 far 0 63 0 - 7.8-8.5 QG ARG 74 - QD PHE 47 far 0 98 0 - 8.8-9.7 Violated in 20 structures by 2.20 A. Peak 308 from c13ar.peaks (3.06, 7.37, 131.27 ppm; 4.72 A increased from 4.44 A): 1 out of 4 assignments used, quality = 0.83: HB3 PHE 47 + QE PHE 47 OK 83 83 100 100 4.4-4.5 4.4=100 HB3 PHE 92 - QE PHE 47 far 0 100 0 - 6.5-7.6 HB2 CYS 49 - QE PHE 47 far 0 68 0 - 7.6-9.2 HD3 ARG 66 - QE PHE 47 far 0 89 0 - 8.1-9.3 Violated in 0 structures by 0.00 A. Peak 309 from c13ar.peaks (3.29, 7.37, 131.27 ppm; 4.67 A increased from 4.40 A): 1 out of 2 assignments used, quality = 0.93: HB2 PHE 47 + QE PHE 47 OK 93 93 100 100 4.4-4.5 4.4=100 HB2 PHE 50 - QE PHE 47 far 0 63 0 - 6.5-8.2 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 0 assignments used, quality = 0.00: Peak 311 from c13ar.peaks (2.52, 7.37, 131.27 ppm; 3.93 A): 1 out of 4 assignments used, quality = 0.92: HB3 CYS 69 + QE PHE 47 OK 92 93 100 99 1.9-2.8 1.8/312=66, 2549=50...(10) HG2 PRO 112 - QE PHE 47 far 0 93 0 - 8.7-10.2 HG2 PRO 112 - QE PHE 347 far 0 93 0 - 9.9-11.9 HG2 GLN 59 - QE PHE 47 far 0 83 0 - 9.9-13.0 Violated in 0 structures by 0.00 A. Peak 312 from c13ar.peaks (2.60, 7.37, 131.27 ppm; 4.29 A increased from 4.04 A): 1 out of 4 assignments used, quality = 1.00: HB2 CYS 69 + QE PHE 47 OK 100 100 100 100 3.4-4.3 1.8/311=85, 2547/2.2=57...(9) HD3 ARG 44 - QE PHE 47 far 0 98 0 - 5.2-7.0 HB3 PHE 50 - QE PHE 47 far 0 92 0 - 6.6-7.9 HG2 MET 83 - QE PHE 47 far 0 100 0 - 9.6-11.0 Violated in 1 structures by 0.00 A. Peak 313 from c13ar.peaks (1.91, 7.37, 131.27 ppm; 3.82 A): 0 out of 5 assignments used, quality = 0.00: QB ALA 61 - QE PHE 47 far 0 87 0 - 5.0-5.9 QB ARG 46 - QE PHE 47 far 0 95 0 - 7.3-7.7 HB3 PRO 112 - QE PHE 47 far 0 100 0 - 7.7-8.7 HB2 LEU 93 - QE PHE 47 far 0 85 0 - 7.8-8.7 HB3 GLU 113 - QE PHE 347 far 0 99 0 - 8.0-9.9 Violated in 20 structures by 1.25 A. Peak 314 from c13ar.peaks (1.69, 7.37, 131.27 ppm; 3.84 A): 2 out of 4 assignments used, quality = 1.00: QB GLN 91 + QE PHE 47 OK 97 100 100 97 2.1-3.0 3.1/98=44, 3218/318=35...(10) HB3 LEU 87 + QE PHE 47 OK 88 100 100 88 2.8-3.3 3103/2.2=43, ~290=43...(6) HB3 MET 83 - QE PHE 47 far 0 78 0 - 9.8-10.7 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 5 assignments used, quality = 0.97: HB3 LEU 65 + QE PHE 47 OK 97 97 100 100 1.7-3.5 3.1/319=63, 3.1/318=59...(18) HB3 LEU 62 - QE PHE 47 far 0 71 0 - 6.6-7.4 HB3 LEU 86 - QE PHE 47 far 0 100 0 - 7.0-8.2 HB3 LEU 89 - QE PHE 47 far 0 99 0 - 7.0-8.3 Violated in 0 structures by 0.00 A. Peak 316 from c13ar.peaks (1.10, 7.37, 131.27 ppm; 4.37 A increased from 3.88 A): 1 out of 2 assignments used, quality = 0.97: QG2 VAL 88 + QE PHE 47 OK 97 97 100 100 3.4-4.4 3164=96, 3.2/95=67...(7) Violated in 1 structures by 0.00 A. Peak 317 from c13ar.peaks (0.95, 7.37, 131.27 ppm; 4.46 A increased from 3.76 A): 1 out of 4 assignments used, quality = 0.74: HG LEU 65 + QE PHE 47 OK 74 78 95 100 1.8-4.5 2.1/319=90, 2.1/318=86...(14) QD2 LEU 68 - QE PHE 47 far 0 95 0 - 5.2-6.2 QD1 LEU 93 - QE PHE 47 far 0 81 0 - 7.6-8.8 Violated in 1 structures by 0.00 A. Peak 318 from c13ar.peaks (0.76, 7.37, 131.27 ppm; 3.85 A): 1 out of 6 assignments used, quality = 0.98: QD1 LEU 65 + QE PHE 47 OK 98 98 100 100 2.1-3.7 2397=85, 2.1/319=75...(18) QD1 LEU 87 - QE PHE 47 far 6 76 8 - 3.8-5.1 QD1 LEU 84 - QE PHE 47 far 0 76 0 - 5.5-6.0 HG LEU 73 - QE PHE 47 far 0 60 0 - 5.8-8.7 QD2 LEU 89 - QE PHE 47 far 0 71 0 - 6.9-7.8 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 3 assignments used, quality = 0.97: QD2 LEU 65 + QE PHE 47 OK 97 100 98 100 2.0-3.6 2405=91, 2404/2.2=66...(19) HG2 ARG 44 - QE PHE 47 far 7 100 8 - 3.5-6.3 Violated in 0 structures by 0.00 A. Peak 320 from c13ar.peaks (7.72, 7.04, 120.66 ppm; 5.48 A increased from 4.38 A): 1 out of 2 assignments used, quality = 0.99: H HIS 51 + HD2 HIS 51 OK 99 100 100 100 4.2-5.4 5.7=90, 784/4.0=85, 782/4.0=84 H THR 56 - HD2 HIS 51 far 0 100 0 - 7.5-9.5 Violated in 0 structures by 0.00 A. Peak 321 from c13ar.peaks (8.95, 7.18, 129.20 ppm; 4.52 A): 1 out of 1 assignment used, quality = 0.99: H VAL 88 + HZ PHE 47 OK 99 99 100 100 3.2-4.3 3.0/88=77, 4.2/290=56...(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 1 assignment used, quality = 0.87: H ARG 48 + QD PHE 47 OK 87 87 100 100 2.1-3.8 4.4=100 Violated in 0 structures by 0.00 A. Peak 323 from c13ar.peaks (7.10, 7.40, 125.83 ppm; 3.01 A): 1 out of 2 assignments used, quality = 1.00: HZ3 TRP 72 + HH2 TRP 72 OK 100 100 100 100 2.4-2.4 2.4=100 HE3 TRP 72 - HH2 TRP 72 far 0 97 0 - 4.3-4.3 Violated in 0 structures by 0.00 A. Peak 324 from c13ar.peaks (7.40, 7.10, 120.66 ppm; 3.22 A): 1 out of 2 assignments used, quality = 1.00: HH2 TRP 72 + HZ3 TRP 72 OK 100 100 100 100 2.4-2.4 2.4=100 H GLU 67 - HZ3 TRP 72 far 0 96 0 - 8.4-9.6 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 4 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 10 87 50 23 4.1-4.8 2538/123=15, 3095/3094=9 HZ2 TRP 72 - HE3 TRP 72 far 0 78 0 - 5.0-5.0 H GLU 67 - HE3 TRP 72 far 0 100 0 - 8.1-8.8 Violated in 0 structures by 0.00 A. Peak 8116 from fc12no.peaks (2.19, 0.88, 12.75 ppm; 3.82 A): 0 out of 3 assignments used, quality = 0.00: HG3 PRO 58 - QD1 ILE 100 poor 20 100 20 - 3.4-5.7 HG2 PRO 98 - QD1 ILE 100 far 0 100 0 - 7.2-7.5 HG3 PRO 58 - QD1 ILE 400 far 0 100 0 - 7.5-9.1 Violated in 18 structures by 1.18 A. Peak 8117 from fc12no.peaks (2.28, 0.88, 12.75 ppm; 3.82 A): 3 out of 8 assignments used, quality = 1.00: HG2 PRO 97 + QD1 ILE 100 OK 99 99 100 100 2.8-3.6 2.3/2728=76, 2.3/2731=71...(16) QG GLU 54 + QD1 ILE 400 OK 42 94 58 78 2.3-6.1 3876=65, 4028/4026=36 HB VAL 119 + QD1 ILE 100 OK 30 99 88 35 3.1-4.6 3.0/2730=31, ~3946=5 HG2 PRO 58 - QD1 ILE 100 far 0 90 0 - 4.8-7.1 QG GLU 125 - QD1 ILE 100 far 0 65 0 - 5.5-11.8 QG GLU 54 - QD1 ILE 100 far 0 94 0 - 6.4-8.8 HG2 PRO 58 - QD1 ILE 400 far 0 90 0 - 8.1-8.9 QB GLN 107 - QD1 ILE 100 far 0 78 0 - 9.4-11.0 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 15 assignments used, quality = 0.87: QB GLU 114 + HA ALA 115 OK 68 72 100 95 3.7-3.9 3859/3.0=50, ~1689=29...(9) HB2 LEU 118 + HA ALA 115 OK 59 87 70 98 2.9-4.4 3.1/3884=67, 3.0/3888=61...(8) HB2 GLU 60 - HA ALA 416 far 0 96 0 - 4.2-6.0 HB2 LEU 118 - HA ALA 116 far 0 90 0 - 4.7-5.4 QB GLN 59 - HA ALA 116 far 0 65 0 - 5.6-6.4 QB GLU 114 - HA ALA 116 far 0 75 0 - 6.7-7.0 QB GLN 59 - HA ALA 416 far 0 65 0 - 6.7-8.1 HB3 GLN 64 - HA ALA 416 far 0 100 0 - 6.9-10.7 QG GLU 90 - HA ALA 115 far 0 98 0 - 7.2-9.9 QB GLN 59 - HA ALA 115 far 0 62 0 - 8.4-9.4 HB3 GLN 64 - HA ALA 415 far 0 98 0 - 8.4-10.8 HB2 GLU 60 - HA ALA 415 far 0 93 0 - 8.9-10.4 QB GLU 67 - HA ALA 415 far 0 88 0 - 9.2-13.6 QG GLU 53 - HA ALA 416 far 0 90 0 - 9.2-11.0 QB GLU 67 - HA ALA 416 far 0 91 0 - 9.3-14.2 Violated in 0 structures by 0.00 A. Peak 8119 from fc12no.peaks (2.35, 3.93, 55.56 ppm; 4.47 A increased from 3.77 A): 1 out of 5 assignments used, quality = 0.92: HG3 GLU 60 + HA ALA 416 OK 92 99 98 96 2.5-4.6 8138/2.1=86, ~8137=45...(4) HG2 GLN 101 - HA ALA 116 far 0 67 0 - 6.7-8.4 HG3 GLU 60 - HA ALA 415 far 0 97 0 - 7.1-8.5 HG2 GLN 101 - HA ALA 115 far 0 65 0 - 7.7-8.7 HG2 GLU 67 - HA ALA 416 far 0 67 0 - 9.9-14.3 Violated in 2 structures by 0.01 A. Peak 8120 from fc12no.peaks (8.49, 3.93, 55.56 ppm; 4.10 A): 2 out of 7 assignments used, quality = 0.98: 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 3.5-3.6 3.6=100 H GLN 59 - HA ALA 116 far 0 100 0 - 6.0-7.1 H GLN 101 - HA ALA 116 far 0 98 0 - 8.0-10.0 H GLN 59 - HA ALA 416 far 0 100 0 - 8.1-9.1 H LEU 89 - HA ALA 115 far 0 79 0 - 8.9-9.8 H GLN 59 - HA ALA 115 far 0 98 0 - 10.0-10.8 Violated in 0 structures by 0.00 A. Peak 8121 from fc12no.peaks (7.84, 3.93, 55.56 ppm; 4.29 A): 2 out of 4 assignments used, quality = 1.00: H LEU 118 + HA ALA 116 OK 98 99 100 99 3.7-4.1 574/3.6=77, 531/584=71...(5) H LEU 118 + HA ALA 115 OK 93 97 100 96 3.2-4.1 3921/3942=58...(5) H GLU 114 - HA ALA 115 far 0 94 0 - 5.0-5.2 H GLU 114 - HA ALA 116 far 0 97 0 - 6.8-7.3 Violated in 0 structures by 0.00 A. Peak 8122 from fc12no.peaks (0.78, 1.77, 15.66 ppm; 2.70 A): 1 out of 3 assignments used, quality = 0.48: HG LEU 73 + QE MET 83 OK 48 95 58 89 2.4-3.7 2.1/1782=42, 2.1/1635=39...(10) QD1 LEU 65 - QE MET 83 far 0 71 0 - 9.1-10.5 Violated in 17 structures by 0.22 A. Peak 8123 from fc12no.peaks (1.17, 1.77, 15.66 ppm; 3.56 A): 0 out of 2 assignments used, quality = 0.00: ?HB3 LEU 73 - QE MET 83 far 2 97 3 - 3.4-4.9 HG3 LYS 80 - QE MET 83 far 0 100 0 - 4.8-5.6 Violated in 19 structures by 0.79 A. Peak 8124 from fc12no.peaks (2.21, 1.77, 15.66 ppm; 3.47 A): 1 out of 3 assignments used, quality = 0.96: HB2 MET 83 + QE MET 83 OK 96 98 100 98 1.8-2.1 2977=84, 3.0/8130=41...(8) HB VAL 77 - QE MET 83 far 0 83 0 - 4.0-5.2 HG3 GLU 81 - QE MET 83 far 0 98 0 - 7.3-8.3 Violated in 0 structures by 0.00 A. Peak 8125 from fc12no.peaks (2.62, 1.77, 15.66 ppm; 4.11 A): 1 out of 3 assignments used, quality = 0.78: HG2 MET 83 + QE MET 83 OK 78 78 100 100 2.9-3.4 3.3=100 HB2 CYS 69 - QE MET 83 far 0 90 0 - 5.1-6.7 HD3 ARG 44 - QE MET 83 far 0 98 0 - 8.7-10.5 Violated in 0 structures by 0.00 A. Peak 8126 from fc12no.peaks (3.01, 1.77, 15.66 ppm; 3.70 A): 0 out of 3 assignments used, quality = 0.00: HE3 LYS 80 - QE MET 83 far 0 63 0 - 4.1-6.9 HD3 ARG 66 - QE MET 83 far 0 68 0 - 9.8-11.7 HB3 PHE 47 - QE MET 83 far 0 76 0 - 10.0-12.0 Violated in 20 structures by 2.65 A. Peak 8127 from fc12no.peaks (3.79, 1.77, 15.66 ppm; 3.07 A): 0 out of 3 assignments used, quality = 0.00: HA LYS 80 - QE MET 83 far 0 100 0 - 3.6-4.1 HA LEU 84 - QE MET 83 far 0 71 0 - 4.1-5.1 HA ARG 66 - QE MET 83 far 0 96 0 - 7.0-8.3 Violated in 20 structures by 0.56 A. Peak 8128 from fc12no.peaks (7.97, 1.77, 15.66 ppm; 4.10 A): 0 out of 3 assignments used, quality = 0.00: H LEU 73 - QE MET 83 far 0 81 0 - 4.4-5.9 H ARG 70 - QE MET 83 far 0 98 0 - 5.9-7.1 H GLU 41 - QE MET 83 far 0 99 0 - 10.0-12.2 Violated in 20 structures by 1.35 A. Peak 8129 from fc12no.peaks (8.21, 1.77, 15.66 ppm; 4.21 A): 0 out of 0 assignments used, quality = 0.00: Peak 8130 from fc12no.peaks (3.66, 1.77, 15.66 ppm; 4.22 A increased from 3.75 A): 1 out of 1 assignment used, quality = 1.00: HA MET 83 + QE MET 83 OK 100 100 100 100 4.0-4.2 3.0/8124=74, 2971/3.3=67...(10) Violated in 0 structures by 0.00 A. Peak 8131 from fc12no.peaks (7.31, 4.22, 59.32 ppm; 4.42 A increased from 4.16 A): 1 out of 2 assignments used, quality = 0.59: QE PHE 50 + HA GLU 60 OK 59 76 100 77 3.4-4.2 265/3.0=56, ~276=39...(4) QE PHE 50 - HA GLU 360 far 0 76 0 - 7.4-9.9 Violated in 0 structures by 0.00 A. Peak 8132 from fc12no.peaks (8.42, 4.22, 59.32 ppm; 4.03 A): 0 out of 2 assignments used, quality = 0.00: H ASP 120 - HA GLU 360 far 0 60 0 - 5.8-8.3 H GLU 53 - HA GLU 60 far 0 60 0 - 8.5-9.9 Violated in 20 structures by 2.64 A. Peak 8133 from fc12no.peaks (6.91, 1.25, 18.25 ppm; 3.80 A): 3 out of 10 assignments used, quality = 0.99: HZ PHE 92 + QB ALA 116 OK 93 93 100 99 1.5-1.7 176=84, 117/2.1=62...(9) HE22 GLN 59 + QB ALA 116 OK 76 99 78 100 2.2-4.0 856=81, 1.7/850=76...(8) QD PHE 92 + QB ALA 116 OK 32 96 35 97 3.8-4.1 2.2/162=60, 3.8/176=42...(9) H LEU 96 - QB ALA 116 far 0 60 0 - 5.4-7.7 H PHE 50 - QB ALA 416 far 0 97 0 - 6.4-10.3 QD PHE 92 - QB ALA 416 far 0 96 0 - 7.3-8.3 HE22 GLN 59 - QB ALA 416 far 0 99 0 - 8.4-9.7 HZ PHE 92 - QB ALA 416 far 0 93 0 - 8.7-9.6 HE22 GLN 107 - QB ALA 116 far 0 99 0 - 9.1-10.4 H LEU 96 - QB ALA 416 far 0 60 0 - 9.6-10.7 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): 1 out of 6 assignments used, quality = 0.81: H ALA 116 + QB ALA 116 OK 81 81 100 100 2.0-2.1 2.9=100 H GLN 59 - QB ALA 116 far 0 100 0 - 4.4-5.7 H GLN 59 - QB ALA 416 far 0 100 0 - 5.5-7.1 H LEU 68 - QB ALA 416 far 0 63 0 - 7.4-10.8 H GLN 101 - QB ALA 116 far 0 96 0 - 8.2-10.3 H LEU 89 - QB ALA 116 far 0 76 0 - 8.3-9.4 Violated in 0 structures by 0.00 A. Peak 8137 from fc12no.peaks (2.12, 1.25, 18.25 ppm; 3.90 A increased from 3.12 A): 1 out of 15 assignments used, quality = 0.87: HB2 GLU 60 + QB ALA 416 OK 87 99 98 90 2.6-3.8 3.0/8138=69, 3.0/1622=36...(5) QB GLN 59 - QB ALA 116 poor 20 98 20 - 3.9-4.4 HB2 PRO 112 - QB ALA 116 far 4 81 5 - 3.9-5.6 HB3 GLN 64 - QB ALA 416 far 4 78 5 - 3.8-7.4 QB GLN 59 - QB ALA 416 far 0 98 0 - 5.0-5.6 QB GLU 114 - QB ALA 116 far 0 100 0 - 5.4-5.9 HB2 LEU 118 - QB ALA 116 far 0 100 0 - 5.6-6.2 QB GLU 67 - QB ALA 416 far 0 100 0 - 6.2-10.6 HG2 PRO 109 - QB ALA 116 far 0 95 0 - 7.1-7.5 HB2 PRO 112 - QB ALA 416 far 0 81 0 - 8.6-10.3 HB2 GLU 60 - QB ALA 116 far 0 99 0 - 8.8-9.6 QB GLU 85 - QB ALA 116 far 0 100 0 - 9.3-11.0 QG GLU 90 - QB ALA 116 far 0 81 0 - 9.4-10.7 QB GLN 105 - QB ALA 116 far 0 73 0 - 9.9-11.0 HG3 PRO 97 - QB ALA 116 far 0 85 0 - 10.0-12.0 Violated in 0 structures by 0.00 A. Peak 8138 from fc12no.peaks (2.36, 1.25, 18.25 ppm; 3.30 A): 1 out of 5 assignments used, quality = 0.80: HG3 GLU 60 + QB ALA 416 OK 80 99 98 82 1.5-3.4 3.0/8137=41, 1.8/1622=36...(6) HG2 GLU 67 - QB ALA 416 far 0 93 0 - 6.4-10.3 HG2 GLN 101 - QB ALA 116 far 0 93 0 - 7.1-8.9 QG GLU 99 - QB ALA 116 far 0 78 0 - 9.4-11.8 HG3 GLU 60 - QB ALA 116 far 0 99 0 - 9.8-11.0 Violated in 3 structures by 0.01 A. Peak 8139 from fc12no.peaks (1.34, 1.25, 18.25 ppm; 3.64 A): 0 out of 5 assignments used, quality = 0.00: HB3 LEU 62 - QB ALA 116 far 0 76 0 - 5.7-6.5 HB3 LEU 89 - QB ALA 116 far 0 100 0 - 6.6-9.4 HB3 LEU 65 - QB ALA 416 far 0 96 0 - 6.7-10.1 HB3 LEU 62 - QB ALA 416 far 0 76 0 - 6.8-8.3 HB3 LEU 65 - QB ALA 116 far 0 96 0 - 9.6-10.8 Violated in 20 structures by 2.09 A. Peak 8140 from fc12no.peaks (0.53, 1.25, 18.25 ppm; 2.99 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 96 - QB ALA 116 far 0 93 0 - 4.0-5.7 QD1 LEU 96 - QB ALA 416 far 0 93 0 - 9.1-9.8 Violated in 20 structures by 2.19 A. Peak 8141 from fc12no.peaks (0.34, 1.25, 18.25 ppm; 3.37 A): 0 out of 0 assignments used, quality = 0.00: Peak 8142 from fc12no.peaks (1.96, 1.89, 19.36 ppm; 4.89 A increased from 4.12 A): 1 out of 6 assignments used, quality = 0.88: HB2 LEU 65 + QB ALA 61 OK 88 89 100 100 3.6-4.8 3.1/1598=82, 3.0/1599=78...(6) HB3 GLN 101 - QB ALA 61 far 0 95 0 - 8.8-11.2 QB ARG 123 - QB ALA 361 far 0 97 0 - 9.0-12.0 QB ARG 70 - QB ALA 61 far 0 92 0 - 9.2-10.3 HB3 GLU 125 - QB ALA 361 far 0 63 0 - 9.7-17.9 HB2 GLU 53 - QB ALA 61 far 0 97 0 - 9.7-11.3 Violated in 0 structures by 0.00 A. Peak 8143 from fc12no.peaks (1.15, 1.89, 19.36 ppm; 4.35 A): 0 out of 0 assignments used, quality = 0.00: Peak 8144 from fc12no.peaks (0.98, 1.89, 19.36 ppm; 4.23 A): 1 out of 5 assignments used, quality = 0.98: HG LEU 65 + QB ALA 61 OK 98 99 100 99 1.8-4.1 2.1/1598=81, 2.1/1597=63...(6) QD2 LEU 68 - QB ALA 61 far 0 90 0 - 5.2-6.8 QG2 VAL 119 - QB ALA 361 far 0 100 0 - 6.2-7.9 QG2 VAL 119 - QB ALA 61 far 0 100 0 - 7.7-9.1 QD2 LEU 87 - QB ALA 61 far 0 90 0 - 8.3-9.2 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 LEU 45 - QB ALA 61 far 0 78 0 - 9.5-10.8 Violated in 20 structures by 6.05 A. Peak 8148 from fc12no.peaks (7.81, 1.89, 19.36 ppm; 4.00 A): 1 out of 4 assignments used, quality = 0.83: H ALA 61 + QB ALA 61 OK 83 83 100 100 2.0-2.3 2.9=100 H GLU 114 - QB ALA 361 far 0 83 0 - 8.5-9.9 H LEU 118 - QB ALA 361 far 0 73 0 - 8.9-10.1 H ALA 61 - QB ALA 361 far 0 83 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 8150 from fc12no.peaks (4.31, 1.43, 19.52 ppm; 4.38 A increased from 3.89 A): 1 out of 4 assignments used, quality = 0.60: HA ARG 123 + QB ALA 355 OK 60 90 93 72 2.4-4.6 2.5/1709=71 HB THR 56 - QB ALA 55 far 0 83 0 - 4.8-5.1 HA LEU 122 - QB ALA 355 far 0 100 0 - 6.0-8.8 HB THR 56 - QB ALA 355 far 0 83 0 - 9.0-11.2 Violated in 6 structures by 0.03 A. Peak 8151 from fc12no.peaks (7.60, 1.43, 19.52 ppm; 4.55 A): 1 out of 5 assignments used, quality = 0.90: H GLY 57 + QB ALA 55 OK 90 90 100 100 4.0-4.2 826=90, 2124/2.1=68...(6) HE21 GLN 59 - QB ALA 355 far 0 87 0 - 5.2-8.4 HE21 GLN 101 - QB ALA 355 far 0 81 0 - 6.9-8.4 H ALA 95 - QB ALA 355 far 0 93 0 - 8.1-9.8 H GLY 57 - QB ALA 355 far 0 90 0 - 8.7-10.4 Violated in 0 structures by 0.00 A. Peak 8152 from fc12no.peaks (1.46, 1.43, 19.52 ppm; diagonal): 1 out of 1 assignment used, quality = 0.76: QB ALA 55 + QB ALA 55 OK 76 76 - 100 Peak 8153 from fc12no.peaks (1.34, 1.43, 19.52 ppm; 3.64 A): 0 out of 1 assignment used, quality = 0.00: HB3 LEU 93 - QB ALA 355 far 0 71 0 - 8.7-10.5 Violated in 20 structures by 6.35 A. Peak 8154 from fc12no.peaks (2.82, 3.79, 61.11 ppm; 5.23 A): 0 out of 2 assignments used, quality = 0.00: HB2 ASP 120 - HA GLU 113 far 0 86 0 - 8.5-9.4 QD ARG 48 - HA ARG 66 far 0 42 0 - 9.1-12.3 Violated in 20 structures by 3.40 A. Peak 8155 from fc12no.peaks (0.54, 3.79, 61.11 ppm; 3.82 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 96 - HA GLU 113 far 0 100 0 - 8.5-10.0 Violated in 20 structures by 3.86 A. Peak 8156 from fc12no.peaks (0.29, 3.79, 61.11 ppm; 4.15 A): 0 out of 5 assignments used, quality = 0.00: QD1 LEU 73 - HA ARG 66 far 0 51 0 - 4.5-5.8 QD2 LEU 62 - HA GLU 413 far 0 99 0 - 4.6-5.9 QD2 LEU 62 - HA ARG 66 far 0 55 0 - 4.6-6.6 QD2 LEU 62 - HA GLU 113 far 0 99 0 - 5.6-7.1 QD2 LEU 62 - HA ARG 366 far 0 55 0 - 6.6-9.1 Violated in 17 structures by 0.14 A. Peak 8158 from fc12no.peaks (8.60, 3.79, 61.11 ppm; 4.38 A): 1 out of 6 assignments used, quality = 0.37: H CYS 69 + HA ARG 66 OK 37 47 100 80 3.8-4.3 986/2541=43, 4.0/2546=36...(6) H LEU 65 - HA GLU 413 far 3 70 5 - 4.4-5.7 H LEU 65 - HA ARG 66 far 0 33 0 - 5.2-5.5 H GLU 60 - HA GLU 413 far 0 70 0 - 6.3-9.2 H CYS 69 - HA GLU 413 far 0 91 0 - 8.2-11.1 HE ARG 44 - HA ARG 66 far 0 27 0 - 9.2-14.9 Violated in 0 structures by 0.00 A. Peak 8159 from fc12no.peaks (2.27, 0.88, 20.20 ppm; 4.44 A increased from 3.95 A): 1 out of 2 assignments used, quality = 0.88: HG3 GLU 76 + QG2 VAL 77 OK 88 89 100 99 3.6-4.3 ~2779=72, 2755/1737=50...(8) HG2 PRO 40 - QG2 VAL 77 far 0 100 0 - 8.3-11.0 Violated in 1 structures by 0.00 A. Peak 8160 from fc12no.peaks (7.78, 0.88, 20.20 ppm; 4.08 A): 1 out of 1 assignment used, quality = 1.00: H VAL 77 + QG2 VAL 77 OK 100 100 100 100 1.9-2.2 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): 2 out of 7 assignments used, quality = 0.95: H ALA 95 + QB ALA 95 OK 93 93 100 100 2.0-2.2 2.9=100 HE21 GLN 59 + QB ALA 95 OK 32 87 73 51 2.3-4.3 843/1715=16, 846/8166=12...(6) HE21 GLN 101 - QB ALA 95 far 0 81 0 - 4.7-5.7 H GLY 57 - QB ALA 395 far 0 90 0 - 5.2-6.3 HE21 GLN 59 - QB ALA 395 far 0 87 0 - 5.2-7.0 H GLY 57 - QB ALA 95 far 0 90 0 - 5.8-6.9 H ALA 95 - QB ALA 395 far 0 93 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 8166 from fc12no.peaks (4.10, 1.61, 20.52 ppm; 4.43 A increased from 3.94 A): 1 out of 10 assignments used, quality = 0.84: HD2 PRO 58 + QB ALA 95 OK 84 97 95 92 4.1-4.5 1.8/1715=79, 41/246=19...(8) HD2 PRO 58 - QB ALA 395 poor 10 97 45 23 3.4-6.4 2180/234=10, 41/246=9, 91/8347=6 HA TYR 52 - QB ALA 95 far 0 100 0 - 4.5-6.3 HA ALA 63 - QB ALA 95 far 0 100 0 - 7.4-9.7 HA ALA 63 - QB ALA 395 far 0 100 0 - 7.6-9.6 HA TYR 52 - QB ALA 395 far 0 100 0 - 7.7-9.0 HA GLN 64 - QB ALA 95 far 0 87 0 - 9.0-11.5 HA ALA 102 - QB ALA 95 far 0 57 0 - 9.1-9.9 HA GLU 114 - QB ALA 95 far 0 92 0 - 9.6-10.5 HA GLN 64 - QB ALA 395 far 0 87 0 - 9.8-12.1 Violated in 2 structures by 0.01 A. Peak 8167 from fc12no.peaks (3.78, 1.61, 20.52 ppm; 4.92 A increased from 4.37 A): 2 out of 9 assignments used, quality = 1.00: HA3 GLY 94 + QB ALA 95 OK 100 100 100 100 4.7-4.8 4.9=100 HA2 GLY 94 + QB ALA 95 OK 65 65 100 100 4.7-4.8 4.9=100 HA LEU 62 - QB ALA 95 far 2 100 3 - 4.9-6.9 HA GLU 113 - QB ALA 95 far 0 93 0 - 7.9-9.2 HD3 PRO 112 - QB ALA 95 far 0 78 0 - 8.5-9.5 HA VAL 104 - QB ALA 95 far 0 94 0 - 8.6-9.8 HA LEU 62 - QB ALA 395 far 0 100 0 - 8.9-10.1 HA GLU 113 - QB ALA 395 far 0 93 0 - 9.0-10.0 HA ARG 66 - QB ALA 95 far 0 90 0 - 10.0-12.2 Violated in 0 structures by 0.00 A. Peak 8168 from fc12no.peaks (0.76, 1.61, 20.52 ppm; 4.01 A): 0 out of 3 assignments used, quality = 0.00: QD1 LEU 65 - QB ALA 95 far 12 97 13 - 3.9-5.6 QD2 LEU 89 - QB ALA 95 far 0 65 0 - 5.6-7.4 QD1 LEU 65 - QB ALA 395 far 0 97 0 - 8.4-9.6 Violated in 19 structures by 0.84 A. Peak 8169 from fc12no.peaks (0.59, 1.61, 20.52 ppm; 4.53 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 65 - QB ALA 95 far 0 99 0 - 4.8-6.7 QD2 LEU 65 - QB ALA 395 far 0 99 0 - 8.6-10.4 Violated in 20 structures by 1.64 A. Peak 8170 from fc12no.peaks (1.03, 1.61, 20.52 ppm; 4.44 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 68 - QB ALA 95 far 0 92 0 - 7.5-8.6 QD1 LEU 68 - QB ALA 395 far 0 92 0 - 9.9-11.6 Violated in 20 structures by 3.67 A. Peak 8171 from fc12no.peaks (1.95, 1.61, 20.52 ppm; 4.38 A): 0 out of 10 assignments used, quality = 0.00: HB2 LEU 93 - QB ALA 95 far 0 85 0 - 5.5-5.8 HB3 GLN 101 - QB ALA 95 far 0 100 0 - 6.3-7.0 HB2 LEU 65 - QB ALA 95 far 0 100 0 - 6.7-9.1 HB VAL 104 - QB ALA 95 far 0 90 0 - 6.7-8.0 QB ARG 123 - QB ALA 95 far 0 73 0 - 7.2-10.4 HG LEU 122 - QB ALA 95 far 0 92 0 - 8.0-11.8 HG LEU 118 - QB ALA 95 far 0 92 0 - 8.0-9.0 HB2 GLU 53 - QB ALA 95 far 0 73 0 - 8.3-10.0 QB ARG 123 - QB ALA 395 far 0 73 0 - 9.2-12.5 HB2 GLU 53 - QB ALA 395 far 0 73 0 - 9.3-11.3 Violated in 20 structures by 0.66 A. Peak 8172 from fc12no.peaks (2.33, 1.61, 20.52 ppm; 4.50 A): 0 out of 5 assignments used, quality = 0.00: HG3 GLU 60 - QB ALA 395 far 3 68 5 - 4.2-7.1 HG3 GLU 60 - QB ALA 95 far 0 68 0 - 6.3-8.0 QG GLU 99 - QB ALA 95 far 0 97 0 - 7.5-9.3 HB VAL 88 - QB ALA 95 far 0 100 0 - 8.1-9.7 QB GLN 107 - QB ALA 95 far 0 60 0 - 8.7-10.6 Violated in 19 structures by 1.33 A. Peak 8173 from fc12no.peaks (2.72, 1.61, 20.52 ppm; 3.63 A): 0 out of 4 assignments used, quality = 0.00: HG2 GLN 64 - QB ALA 95 far 0 99 0 - 6.5-9.0 HB3 ASP 120 - QB ALA 95 far 0 100 0 - 6.6-9.5 HB3 ASP 120 - QB ALA 395 far 0 100 0 - 7.7-10.2 HG2 GLN 64 - QB ALA 395 far 0 99 0 - 8.0-10.3 Violated in 20 structures by 2.97 A. Peak 8174 from fc12no.peaks (2.87, 1.61, 20.52 ppm; 3.75 A): 0 out of 3 assignments used, quality = 0.00: HB3 HIS 51 - QB ALA 95 far 0 99 0 - 6.8-8.6 QD ARG 48 - QB ALA 95 far 0 71 0 - 7.9-10.7 HB3 CYS 49 - QB ALA 95 far 0 89 0 - 9.6-10.3 Violated in 20 structures by 3.17 A. Peak 8177 from fc12no.peaks (0.94, -0.07, 21.49 ppm; 4.41 A): 1 out of 5 assignments used, quality = 0.84: HB3 LEU 96 + QD2 LEU 96 OK 84 84 100 100 2.0-2.4 3.1=100 QD1 LEU 93 - QD2 LEU 96 far 0 100 0 - 6.4-7.1 QD1 LEU 118 - QD2 LEU 96 far 0 99 0 - 7.1-7.7 QD2 LEU 118 - QD2 LEU 96 far 0 73 0 - 7.4-8.0 HB3 LEU 96 - QD2 LEU 396 far 0 84 0 - 8.9-10.3 Violated in 0 structures by 0.00 A. Peak 8178 from fc12no.peaks (2.09, -0.07, 21.49 ppm; 4.33 A): 1 out of 12 assignments used, quality = 0.89: HB3 PRO 58 + QD2 LEU 96 OK 89 94 100 95 2.0-3.7 8254/1189=36...(15) QB GLN 59 - QD2 LEU 96 far 0 78 0 - 4.5-6.9 HG3 PRO 97 - QD2 LEU 96 far 0 95 0 - 5.1-6.0 QB GLN 59 - QD2 LEU 396 far 0 78 0 - 5.3-7.3 HB3 PRO 58 - QD2 LEU 396 far 0 94 0 - 6.5-7.7 HB2 PRO 112 - QD2 LEU 96 far 0 97 0 - 7.9-9.7 QB GLN 105 - QD2 LEU 96 far 0 99 0 - 8.4-9.1 QB GLU 114 - QD2 LEU 96 far 0 68 0 - 8.9-9.9 QG PRO 126 - QD2 LEU 96 far 0 82 0 - 8.9-14.3 HG2 PRO 109 - QD2 LEU 96 far 0 86 0 - 9.1-10.4 HB2 GLU 125 - QD2 LEU 96 far 0 60 0 - 9.5-13.4 HG3 PRO 98 - QD2 LEU 96 far 0 93 0 - 9.6-9.9 Violated in 0 structures by 0.00 A. Peak 8179 from fc12no.peaks (2.77, -0.07, 21.49 ppm; 4.16 A): 0 out of 2 assignments used, quality = 0.00: QB TYR 52 - QD2 LEU 96 far 0 93 0 - 4.4-6.0 QB TYR 52 - QD2 LEU 396 far 0 93 0 - 4.8-5.4 Violated in 20 structures by 0.44 A. Peak 8180 from fc12no.peaks (4.06, -0.07, 21.49 ppm; 4.14 A): 1 out of 4 assignments used, quality = 0.98: HA LEU 96 + QD2 LEU 96 OK 98 98 100 100 2.4-3.7 3.7=100 HA LEU 96 - QD2 LEU 396 far 0 98 0 - 8.3-9.5 HA GLU 114 - QD2 LEU 96 far 0 57 0 - 8.8-10.4 HA GLU 90 - QD2 LEU 96 far 0 82 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 8181 from fc12no.peaks (3.81, -0.07, 21.49 ppm; 4.76 A increased from 4.48 A): 3 out of 13 assignments used, quality = 1.00: HD2 PRO 97 + QD2 LEU 96 OK 96 96 100 100 4.2-4.7 4.7=100 HD3 PRO 58 + QD2 LEU 96 OK 83 98 85 99 4.1-5.1 3.0/1747=75...(16) HD3 PRO 58 + QD2 LEU 396 OK 34 98 63 56 4.0-5.1 2160/240=24...(6) HA GLU 54 - QD2 LEU 396 far 0 73 0 - 5.1-7.5 HA3 GLY 94 - QD2 LEU 96 far 0 84 0 - 5.7-7.3 HA VAL 104 - QD2 LEU 96 far 0 97 0 - 7.3-8.3 HA GLU 54 - QD2 LEU 96 far 0 73 0 - 7.3-8.3 HA LEU 62 - QD2 LEU 96 far 0 68 0 - 7.9-10.8 HA GLU 113 - QD2 LEU 96 far 0 98 0 - 8.1-9.9 HD3 PRO 98 - QD2 LEU 96 far 0 62 0 - 8.1-8.3 HD2 PRO 97 - QD2 LEU 396 far 0 96 0 - 8.8-10.2 HA ARG 48 - QD2 LEU 96 far 0 65 0 - 9.7-11.9 HA LEU 62 - QD2 LEU 396 far 0 68 0 - 9.9-11.8 Violated in 0 structures by 0.00 A. Peak 8184 from fc12no.peaks (1.82, -0.63, 21.81 ppm; 4.44 A): 2 out of 7 assignments used, quality = 0.95: HG LEU 87 + QD2 LEU 73 OK 90 90 100 100 2.1-3.4 2.1/3134=87, 3132=83...(18) HG LEU 84 + QD2 LEU 73 OK 49 97 50 100 3.8-5.3 2.1/3067=86, 2993/2.1=80...(9) HG LEU 86 - QD2 LEU 73 far 4 85 5 - 3.8-5.2 HB3 ARG 74 - QD2 LEU 73 far 0 68 0 - 5.6-6.9 HG2 GLN 91 - QD2 LEU 73 far 0 85 0 - 9.0-11.1 HG3 PRO 112 - QD2 LEU 73 far 0 97 0 - 9.6-12.6 HB3 GLU 41 - QD2 LEU 73 far 0 63 0 - 9.9-12.5 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 3 assignments used, quality = 0.80: HA LEU 73 + QD2 LEU 73 OK 80 80 100 100 3.4-4.1 4.1=100 HD2 ARG 70 - QD2 LEU 73 far 0 63 0 - 6.4-7.8 HB2 PHE 47 - QD2 LEU 73 far 0 80 0 - 7.8-9.4 Violated in 0 structures by 0.00 A. Peak 8186 from fc12no.peaks (0.74, -0.63, 21.81 ppm; 3.73 A): 3 out of 6 assignments used, quality = 1.00: QD1 LEU 87 + QD2 LEU 73 OK 95 95 100 100 1.6-1.9 3133=89, 3115/2.1=86...(28) QD1 LEU 84 + QD2 LEU 73 OK 95 95 100 100 1.9-3.0 3067=92, 8312/2.1=90...(15) ?HB3 LEU 73 + QD2 LEU 73 OK 75 91 100 83 2.5-2.9 209/211=29, 216/218=26...(7) QD1 LEU 65 - QD2 LEU 73 far 0 95 0 - 6.8-8.8 QD2 LEU 89 - QD2 LEU 73 far 0 94 0 - 8.8-9.8 QD2 LEU 45 - QD2 LEU 73 far 0 83 0 - 9.3-12.7 Violated in 0 structures by 0.00 A. Peak 8187 from fc12no.peaks (0.90, -0.63, 21.81 ppm; 3.91 A): 2 out of 5 assignments used, quality = 0.68: ?HB3 LEU 73 + QD2 LEU 73 OK 52 97 100 54 2.5-2.9 1004/1001=54 QG2 VAL 77 + QD2 LEU 73 OK 33 92 83 43 3.2-4.8 1730/2937=43 QD2 LEU 86 - QD2 LEU 73 far 2 95 3 - 2.6-5.9 QG1 VAL 77 - QD2 LEU 73 far 0 96 0 - 4.9-6.8 QG1 VAL 88 - QD2 LEU 73 far 0 93 0 - 6.9-8.1 Violated in 0 structures by 0.00 A. Peak 8188 from fc12no.peaks (2.28, 0.98, 21.81 ppm; 3.22 A): 1 out of 11 assignments used, quality = 0.97: HB VAL 119 + QG2 VAL 119 OK 97 97 100 100 2.1-2.1 2.1=100 HG2 PRO 58 - QG2 VAL 119 far 0 83 0 - 4.2-5.0 QG GLU 54 - QG2 VAL 419 far 0 89 0 - 6.0-9.0 HG2 PRO 97 - QG2 VAL 119 far 0 100 0 - 6.5-8.7 QB GLN 107 - QG2 VAL 119 far 0 87 0 - 7.0-8.2 HG2 PRO 58 - QG2 VAL 419 far 0 83 0 - 7.2-8.3 QG GLU 125 - QG2 VAL 119 far 0 76 0 - 7.5-10.8 HB2 GLN 64 - QG2 VAL 419 far 0 100 0 - 7.6-10.9 HG3 GLU 114 - QG2 VAL 119 far 0 97 0 - 8.9-10.3 HB2 LEU 89 - QG2 VAL 119 far 0 92 0 - 9.3-11.2 QG GLU 54 - QG2 VAL 119 far 0 89 0 - 9.4-11.0 Violated in 0 structures by 0.00 A. Peak 8189 from fc12no.peaks (6.53, 0.98, 21.81 ppm; 3.63 A): 0 out of 2 assignments used, quality = 0.00: QE TYR 52 - QG2 VAL 119 far 0 98 0 - 4.6-6.3 QE TYR 52 - QG2 VAL 419 far 0 98 0 - 5.7-7.3 Violated in 20 structures by 1.54 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 2 assignments used, quality = 0.75: H LEU 118 + QG2 VAL 119 OK 75 92 85 96 3.5-5.0 8239/2.1=81, 531/3979=73 H GLU 114 - QG2 VAL 119 far 0 85 0 - 7.5-9.1 Violated in 6 structures by 0.07 A. Peak 8192 from fc12no.peaks (8.39, 0.98, 21.81 ppm; 4.60 A): 1 out of 2 assignments used, quality = 1.00: H ASP 120 + QG2 VAL 119 OK 100 100 100 100 1.6-2.1 4.1=100 H ALA 55 - QG2 VAL 419 poor 20 98 20 - 4.4-7.7 Violated in 0 structures by 0.00 A. Peak 8193 from fc12no.peaks (0.52, 0.91, 21.81 ppm; 3.30 A): 0 out of 3 assignments used, quality = 0.00: QD1 LEU 96 - QG1 VAL 88 far 0 87 0 - 7.7-9.0 Violated in 20 structures by 3.76 A. Peak 8194 from fc12no.peaks (4.43, 0.91, 21.81 ppm; 3.80 A): 1 out of 7 assignments used, quality = 0.99: HA VAL 77 + QG1 VAL 77 OK 99 99 100 100 2.1-2.4 3.2=100 HA SER 79 - QG1 VAL 77 far 0 94 0 - 7.2-8.3 HB2 SER 79 - QG1 VAL 77 far 0 94 0 - 7.5-9.8 HA PHE 47 - QG1 VAL 88 far 0 100 0 - 7.9-8.7 HA3 GLY 57 - QG1 VAL 388 far 0 98 0 - 9.1-11.2 HA3 GLY 57 - QG1 VAL 88 far 0 98 0 - 9.8-11.2 HA PRO 109 - QG1 VAL 88 far 0 57 0 - 10.0-10.9 Violated in 0 structures by 0.00 A. Peak 8195 from fc12no.peaks (8.59, 0.91, 21.81 ppm; 3.74 A): 0 out of 3 assignments used, quality = 0.00: H CYS 69 - QG1 VAL 88 far 0 99 0 - 6.4-7.0 H GLU 60 - QG1 VAL 88 far 0 90 0 - 7.1-8.1 H GLU 60 - QG1 VAL 388 far 0 90 0 - 7.7-9.4 Violated in 20 structures by 2.41 A. Peak 8196 from fc12no.peaks (0.28, 0.90, 21.81 ppm; 3.01 A): 1 out of 6 assignments used, quality = 0.99: QD2 LEU 62 + QG1 VAL 88 OK 99 100 100 100 1.7-2.8 2262=84, 2.1/2270=43...(20) QD2 LEU 62 - QG1 VAL 388 far 0 100 0 - 3.3-4.4 QD1 LEU 73 - QG1 VAL 77 far 0 100 0 - 5.7-7.5 QD1 LEU 73 - QG1 VAL 88 far 0 100 0 - 6.9-8.3 Violated in 0 structures by 0.00 A. Peak 8197 from fc12no.peaks (1.31, 0.90, 21.81 ppm; 3.65 A): 1 out of 8 assignments used, quality = 0.97: HB3 LEU 62 + QG1 VAL 88 OK 97 99 100 99 1.7-2.9 3.1/8196=64, 3.1/2270=51...(11) HB3 LEU 89 - QG1 VAL 88 poor 15 67 40 56 3.3-4.5 4.0/1139=45, 4.3/8205=8...(4) HG3 GLN 91 - QG1 VAL 88 far 0 62 0 - 4.8-7.0 HB3 LEU 62 - QG1 VAL 388 far 0 99 0 - 6.4-7.8 QG2 THR 56 - QG1 VAL 88 far 0 73 0 - 8.8-10.2 HB3 LEU 89 - QG1 VAL 388 far 0 67 0 - 9.4-11.0 Violated in 0 structures by 0.00 A. Peak 8198 from fc12no.peaks (1.57, 0.90, 21.81 ppm; 3.71 A): 0 out of 7 assignments used, quality = 0.00: QB ALA 63 - QG1 VAL 388 far 0 75 0 - 3.9-4.8 QG ARG 66 - QG1 VAL 88 far 0 84 0 - 4.1-5.5 QB ALA 63 - QG1 VAL 88 far 0 75 0 - 4.7-5.1 QG ARG 74 - QG1 VAL 77 far 0 93 0 - 5.2-7.8 QG ARG 66 - QG1 VAL 388 far 0 84 0 - 5.9-8.3 Violated in 17 structures by 0.12 A. Peak 8199 from fc12no.peaks (1.88, 0.90, 21.81 ppm; 4.18 A increased from 3.35 A): 1 out of 8 assignments used, quality = 0.91: QB ARG 66 + QG1 VAL 88 OK 91 91 100 100 2.9-4.2 2426=82, 2425/2.1=75...(18) QB ALA 61 - QG1 VAL 88 far 0 88 0 - 4.7-5.2 QB ARG 66 - QG1 VAL 388 far 0 91 0 - 5.9-8.0 HB3 PRO 109 - QG1 VAL 88 far 0 97 0 - 7.7-8.7 HB2 LYS 80 - QG1 VAL 88 far 0 100 0 - 8.1-9.8 QB ALA 61 - QG1 VAL 388 far 0 88 0 - 8.3-9.2 HG LEU 96 - QG1 VAL 88 far 0 100 0 - 9.4-11.9 HB2 LYS 80 - QG1 VAL 77 far 0 100 0 - 9.8-10.3 Violated in 2 structures by 0.01 A. Peak 8200 from fc12no.peaks (2.29, 0.90, 21.81 ppm; 3.48 A): 2 out of 9 assignments used, quality = 0.74: 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 39 98 48 84 2.8-5.5 1.8/2754=36...(6) HB2 LEU 89 - QG1 VAL 88 far 0 65 0 - 3.6-4.9 HB2 GLN 64 - QG1 VAL 88 far 0 97 0 - 6.7-7.6 HB VAL 88 - QG1 VAL 388 far 0 57 0 - 8.0-8.9 HG3 GLU 114 - QG1 VAL 88 far 0 75 0 - 8.2-10.8 HG2 PRO 40 - QG1 VAL 77 far 0 68 0 - 8.5-11.1 HB2 GLN 64 - QG1 VAL 388 far 0 97 0 - 9.2-10.7 HB2 LEU 89 - QG1 VAL 388 far 0 65 0 - 9.5-11.1 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 3 assignments used, quality = 0.00: HA CYS 69 - QG1 VAL 88 far 0 70 0 - 8.0-8.5 HD3 ARG 70 - QG1 VAL 88 far 0 75 0 - 8.0-12.4 HD3 ARG 70 - QG1 VAL 77 far 0 76 0 - 8.6-11.6 Violated in 20 structures by 3.82 A. Peak 8202 from fc12no.peaks (3.80, 0.90, 21.81 ppm; 3.24 A): 2 out of 14 assignments used, quality = 0.91: HA LEU 62 + QG1 VAL 88 OK 82 86 100 96 1.7-2.3 779/8196=42, 3.0/8197=38...(10) HD3 PRO 112 + QG1 VAL 88 OK 49 99 53 95 2.7-3.8 3.0/3796=40, 2.3/3789=39...(9) HA ARG 66 - QG1 VAL 88 far 0 100 0 - 3.9-4.9 HA GLU 113 - QG1 VAL 388 far 0 100 0 - 6.3-7.6 HA GLU 113 - QG1 VAL 88 far 0 100 0 - 6.6-7.3 HA LEU 62 - QG1 VAL 388 far 0 86 0 - 7.5-8.4 HD3 PRO 112 - QG1 VAL 388 far 0 99 0 - 7.8-8.7 HA LYS 80 - QG1 VAL 77 far 0 98 0 - 8.3-8.7 HA ARG 66 - QG1 VAL 388 far 0 100 0 - 8.5-10.5 HA2 GLY 110 - QG1 VAL 88 far 0 82 0 - 8.5-9.6 HA LYS 80 - QG1 VAL 88 far 0 98 0 - 8.9-10.1 HD3 PRO 58 - QG1 VAL 388 far 0 90 0 - 9.1-11.4 HA3 GLY 94 - QG1 VAL 88 far 0 96 0 - 9.2-9.9 HD3 PRO 58 - QG1 VAL 88 far 0 90 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 8203 from fc12no.peaks (7.19, 0.90, 21.81 ppm; 3.78 A): 0 out of 3 assignments used, quality = 0.00: HZ PHE 47 - QG1 VAL 88 far 0 97 0 - 5.0-5.7 H LEU 86 - QG1 VAL 88 far 0 100 0 - 5.6-6.3 HD1 TRP 72 - QG1 VAL 77 far 0 95 0 - 8.7-10.6 Violated in 20 structures by 1.25 A. Peak 8204 from fc12no.peaks (7.32, 0.90, 21.81 ppm; 4.07 A): 0 out of 3 assignments used, quality = 0.00: QE PHE 50 - QG1 VAL 88 far 0 70 0 - 7.1-8.4 H TRP 72 - QG1 VAL 77 far 0 60 0 - 8.8-10.8 QE PHE 50 - QG1 VAL 388 far 0 70 0 - 9.1-10.7 Violated in 20 structures by 3.06 A. Peak 8205 from fc12no.peaks (7.73, 0.90, 21.81 ppm; 4.63 A increased from 4.12 A): 2 out of 5 assignments used, quality = 0.95: H ALA 63 + QG1 VAL 88 OK 93 99 95 99 4.1-4.6 176/886=57, 2311/8196=52...(9) H GLU 90 + QG1 VAL 88 OK 31 94 35 96 4.4-5.3 404/1139=67, 405/1122=49...(6) H ALA 63 - QG1 VAL 388 far 0 99 0 - 5.8-7.0 H ALA 117 - QG1 VAL 88 far 0 67 0 - 9.1-9.7 H ALA 117 - QG1 VAL 388 far 0 67 0 - 9.6-11.2 Violated in 0 structures by 0.00 A. Peak 8206 from fc12no.peaks (8.08, 0.90, 21.81 ppm; 4.26 A): 0 out of 2 assignments used, quality = 0.00: H LEU 84 - QG1 VAL 88 far 0 62 0 - 7.3-8.0 H LEU 84 - QG1 VAL 77 far 0 63 0 - 8.5-9.5 Violated in 20 structures by 3.08 A. Peak 8208 from fc12no.peaks (1.27, 0.28, 24.07 ppm; 3.40 A): 0 out of 6 assignments used, quality = 0.00: QB ALA 116 - QD2 LEU 362 far 0 64 0 - 4.5-6.3 QB ALA 116 - QD2 LEU 62 far 0 64 0 - 5.7-6.5 HG3 GLN 91 - QD2 LEU 62 far 0 99 0 - 6.4-8.9 QG2 THR 56 - QD2 LEU 62 far 0 97 0 - 7.6-9.7 HG3 GLN 91 - QD2 LEU 362 far 0 99 0 - 8.2-11.1 QG2 THR 56 - QD2 LEU 362 far 0 97 0 - 8.9-10.6 Violated in 20 structures by 1.46 A. Peak 8209 from fc12no.peaks (1.88, 0.28, 24.07 ppm; 3.60 A): 0 out of 10 assignments used, quality = 0.00: QB ARG 66 - QD2 LEU 62 poor 18 92 25 79 3.1-4.9 8199/8196=45, 941/948=33...(5) QB ARG 66 - QD2 LEU 362 far 0 92 0 - 4.4-7.2 QB ALA 61 - QD2 LEU 62 far 0 86 0 - 4.8-5.5 QB ALA 61 - QD2 LEU 362 far 0 86 0 - 6.4-7.2 HB3 PRO 109 - QD2 LEU 62 far 0 96 0 - 8.7-10.6 HB2 LYS 80 - QD2 LEU 62 far 0 100 0 - 9.0-11.3 HB3 PRO 109 - QD2 LEU 362 far 0 96 0 - 9.0-10.4 HG LEU 96 - QD2 LEU 62 far 0 100 0 - 9.1-12.0 HB2 LYS 80 - QD2 LEU 362 far 0 100 0 - 9.2-13.2 HG LEU 96 - QD2 LEU 362 far 0 100 0 - 9.4-12.0 Violated in 19 structures by 0.55 A. Peak 8210 from fc12no.peaks (2.11, 0.28, 24.07 ppm; 3.93 A increased from 3.49 A): 4 out of 15 assignments used, quality = 1.00: HB2 PRO 112 + QD2 LEU 362 OK 96 96 100 100 2.9-3.9 8264=77, 1.8/8266=70...(11) HB2 PRO 112 + QD2 LEU 62 OK 58 96 60 100 2.4-4.4 1.8/2265=86, 3792/2.1=67...(20) QB GLN 59 + QD2 LEU 62 OK 52 100 53 99 3.0-4.5 2275/2.1=29, ~2198=29...(22) QB GLN 59 + QD2 LEU 362 OK 48 100 53 92 3.0-5.1 2.5/8211=62, 2275/2.1=16...(20) QB GLU 85 - QD2 LEU 62 far 0 91 0 - 5.7-7.7 HB2 GLU 60 - QD2 LEU 62 far 0 86 0 - 6.1-8.1 QB GLU 67 - QD2 LEU 62 far 0 92 0 - 6.3-7.9 QB GLU 85 - QD2 LEU 362 far 0 91 0 - 6.4-8.3 HB2 GLU 60 - QD2 LEU 362 far 0 86 0 - 7.3-9.3 QB GLU 67 - QD2 LEU 362 far 0 92 0 - 7.8-10.2 QB GLU 114 - QD2 LEU 362 far 0 99 0 - 8.3-9.3 QB GLU 114 - QD2 LEU 62 far 0 99 0 - 8.5-9.7 HG2 PRO 109 - QD2 LEU 62 far 0 100 0 - 9.0-10.8 HG2 PRO 109 - QD2 LEU 362 far 0 100 0 - 9.7-10.9 QB PRO 75 - QD2 LEU 62 far 0 84 0 - 10.0-11.7 Violated in 0 structures by 0.00 A. Peak 8211 from fc12no.peaks (2.46, 0.28, 24.07 ppm; 4.06 A): 0 out of 8 assignments used, quality = 0.00: HG3 GLN 59 - QD2 LEU 362 poor 19 99 23 85 3.3-6.0 896/4.6=37, 880/4.7=28...(11) HG3 GLN 59 - QD2 LEU 62 far 2 99 3 - 3.8-6.1 HG2 GLU 113 - QD2 LEU 362 far 0 96 0 - 4.5-6.0 HG3 GLN 64 - QD2 LEU 62 far 0 64 0 - 4.9-6.9 HG2 GLU 113 - QD2 LEU 62 far 0 96 0 - 5.7-7.5 HG3 GLN 64 - QD2 LEU 362 far 0 64 0 - 6.4-8.4 QB GLU 90 - QD2 LEU 62 far 0 89 0 - 7.8-9.0 QB GLU 90 - QD2 LEU 362 far 0 89 0 - 9.5-10.3 Violated in 8 structures by 0.04 A. Peak 8212 from fc12no.peaks (3.02, 0.28, 24.07 ppm; 5.01 A increased from 4.01 A): 2 out of 5 assignments used, quality = 0.72: HB3 PHE 92 + QD2 LEU 62 OK 59 64 93 100 3.5-6.4 8285/8281=64...(11) HD3 ARG 66 + QD2 LEU 62 OK 32 92 38 93 4.3-6.4 3.2/8209=87, 2439/948=43 HD3 ARG 66 - QD2 LEU 362 far 2 92 3 - 4.9-7.9 HB3 PHE 92 - QD2 LEU 362 far 0 64 0 - 5.4-7.3 HB3 PHE 47 - QD2 LEU 62 far 0 96 0 - 9.1-11.1 Violated in 0 structures by 0.00 A. Peak 8213 from fc12no.peaks (3.83, 0.28, 24.07 ppm; 3.44 A): 0 out of 11 assignments used, quality = 0.00: HD3 PRO 112 - QD2 LEU 62 far 0 81 0 - 4.4-6.2 HA GLU 113 - QD2 LEU 362 far 0 62 0 - 4.6-5.9 HA ARG 66 - QD2 LEU 62 far 0 67 0 - 4.6-6.6 HD3 PRO 112 - QD2 LEU 362 far 0 81 0 - 5.4-6.4 HA GLU 113 - QD2 LEU 62 far 0 62 0 - 5.6-7.1 HA ARG 66 - QD2 LEU 362 far 0 67 0 - 6.6-9.1 HA GLU 81 - QD2 LEU 62 far 0 98 0 - 7.1-9.2 HA GLU 81 - QD2 LEU 362 far 0 98 0 - 7.4-10.6 HD3 PRO 58 - QD2 LEU 62 far 0 96 0 - 7.8-9.7 HD3 PRO 58 - QD2 LEU 362 far 0 96 0 - 8.0-10.2 HA ARG 48 - QD2 LEU 62 far 0 98 0 - 9.0-9.7 Violated in 20 structures by 0.93 A. Peak 8214 from fc12no.peaks (3.94, 0.28, 24.07 ppm; 3.39 A): 0 out of 12 assignments used, quality = 0.00: HA GLN 59 - QD2 LEU 62 far 0 93 0 - 3.9-5.5 HA LEU 89 - QD2 LEU 62 far 0 98 0 - 4.6-6.1 HA GLN 59 - QD2 LEU 362 far 0 93 0 - 5.2-6.7 HA LEU 65 - QD2 LEU 62 far 0 70 0 - 5.7-6.6 HA LEU 89 - QD2 LEU 362 far 0 98 0 - 6.1-7.1 HA ALA 116 - QD2 LEU 362 far 0 86 0 - 7.0-9.2 HA ALA 116 - QD2 LEU 62 far 0 86 0 - 8.0-9.1 HA GLN 91 - QD2 LEU 62 far 0 64 0 - 8.1-9.1 HA LEU 65 - QD2 LEU 362 far 0 70 0 - 8.3-9.3 HA ALA 115 - QD2 LEU 62 far 0 99 0 - 8.8-10.3 HA ALA 115 - QD2 LEU 362 far 0 99 0 - 9.0-10.2 HA GLN 82 - QD2 LEU 62 far 0 96 0 - 9.5-11.7 Violated in 20 structures by 0.70 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 ALA 61 - QD2 LEU 62 far 0 95 0 - 4.5-6.3 H ALA 61 - QD2 LEU 362 far 0 95 0 - 6.2-7.7 H GLU 114 - QD2 LEU 362 far 0 62 0 - 6.9-8.1 H GLU 114 - QD2 LEU 62 far 0 62 0 - 7.3-9.0 H GLY 94 - QD2 LEU 62 far 0 67 0 - 8.1-9.4 H GLY 94 - QD2 LEU 362 far 0 67 0 - 9.9-10.7 Violated in 20 structures by 0.49 A. Peak 8218 from fc12no.peaks (8.49, 0.28, 24.07 ppm; 4.25 A): 0 out of 8 assignments used, quality = 0.00: H LEU 89 - QD2 LEU 62 far 0 75 0 - 5.0-6.5 H GLN 59 - QD2 LEU 62 far 0 99 0 - 5.6-7.4 H GLN 59 - QD2 LEU 362 far 0 99 0 - 5.9-8.3 H ALA 116 - QD2 LEU 362 far 0 79 0 - 6.2-7.8 H LEU 68 - QD2 LEU 62 far 0 62 0 - 6.8-8.0 H ALA 116 - QD2 LEU 62 far 0 79 0 - 6.8-8.0 H LEU 89 - QD2 LEU 362 far 0 75 0 - 6.8-8.0 H LEU 68 - QD2 LEU 362 far 0 62 0 - 8.9-10.7 Violated in 20 structures by 0.57 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 2.1-3.2 3133/2.1=84, 3.1/8229=67...(22) Violated in 0 structures by 0.00 A. Peak 8223 from fc12no.peaks (0.28, 0.99, 24.39 ppm; 3.81 A): 2 out of 5 assignments used, quality = 0.82: QD1 LEU 73 + QD2 LEU 87 OK 74 99 75 100 3.3-4.7 3115/2.1=87, 2.1/3134=79...(22) ?HB3 LEU 73 + QD2 LEU 87 OK 31 39 88 90 3.1-3.9 206/3090=67, 195/192=41...(6) HB3 ARG 44 - QD2 LEU 87 far 0 95 0 - 6.0-8.7 QD2 LEU 62 - QD2 LEU 87 far 0 99 0 - 8.1-9.4 QD2 LEU 62 - QD2 LEU 387 far 0 99 0 - 9.8-10.8 Violated in 0 structures by 0.00 A. Peak 8224 from fc12no.peaks (1.82, 0.99, 24.39 ppm; 3.81 A): 1 out of 7 assignments used, quality = 0.90: HG LEU 87 + QD2 LEU 87 OK 90 90 100 100 2.1-2.1 2.1=100 HG LEU 86 - QD2 LEU 87 far 6 85 8 - 1.8-4.9 HG LEU 84 - QD2 LEU 87 far 0 99 0 - 6.1-7.1 HG2 GLN 91 - QD2 LEU 87 far 0 92 0 - 6.4-8.1 HG3 PRO 112 - QD2 LEU 87 far 0 99 0 - 8.7-10.7 HB3 GLU 41 - QD2 LEU 87 far 0 61 0 - 8.8-11.6 HB3 ARG 74 - QD2 LEU 87 far 0 66 0 - 9.0-9.9 Violated in 0 structures by 0.00 A. Peak 8225 from fc12no.peaks (2.36, 0.99, 24.39 ppm; 4.54 A): 0 out of 2 assignments used, quality = 0.00: HG2 GLU 85 - QD2 LEU 87 far 0 66 0 - 7.9-8.6 HG2 GLU 76 - QD2 LEU 87 far 0 74 0 - 9.6-11.4 Violated in 20 structures by 3.46 A. Peak 8226 from fc12no.peaks (3.79, 0.99, 24.39 ppm; 4.13 A): 0 out of 5 assignments used, quality = 0.00: HA ARG 66 - QD2 LEU 87 far 0 98 0 - 6.3-7.1 HA LYS 80 - QD2 LEU 87 far 0 99 0 - 7.2-8.4 HD3 PRO 112 - QD2 LEU 87 far 0 93 0 - 7.5-8.4 HA2 GLY 110 - QD2 LEU 87 far 0 66 0 - 8.0-10.3 HA LEU 62 - QD2 LEU 87 far 0 94 0 - 8.3-8.8 Violated in 20 structures by 1.79 A. Peak 8227 from fc12no.peaks (7.33, 0.99, 24.39 ppm; 4.41 A increased from 3.92 A): 1 out of 2 assignments used, quality = 0.58: HZ2 TRP 72 + QD2 LEU 87 OK 58 58 100 100 3.1-4.3 2.5/3090=89, 4.3/3089=56...(7) H TRP 72 - QD2 LEU 87 far 0 96 0 - 6.6-7.3 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 = 0.70: HE3 TRP 72 + QD2 LEU 87 OK 70 81 88 99 3.8-4.7 3094/2.1=66, 4.3/3090=62...(8) Violated in 6 structures by 0.06 A. Peak 8229 from fc12no.peaks (0.80, 0.99, 24.39 ppm; 3.87 A increased from 3.10 A): 1 out of 5 assignments used, quality = 0.60: ?HB3 LEU 73 + QD2 LEU 87 OK 60 97 95 65 3.1-3.9 1931/3134=41...(4) HG LEU 73 - QD2 LEU 87 far 10 95 10 - 2.7-5.4 QD1 LEU 89 - QD2 LEU 87 far 0 93 0 - 4.8-5.6 QD1 LEU 45 - QD2 LEU 87 far 0 87 0 - 7.8-11.8 QD2 LEU 93 - QD2 LEU 87 far 0 99 0 - 8.4-9.7 Violated in 2 structures by 0.01 A. Peak 8230 from fc12no.peaks (1.58, 1.11, 24.39 ppm; 4.44 A increased from 3.74 A): 1 out of 6 assignments used, quality = 0.91: QG ARG 66 + QG2 VAL 88 OK 91 93 98 100 3.5-4.5 2.1/3145=96, 2411=91...(12) QB ALA 63 - QG2 VAL 88 far 0 63 0 - 5.0-6.3 QB ALA 63 - QG2 VAL 388 far 0 63 0 - 5.4-7.0 QG ARG 66 - QG2 VAL 388 far 0 93 0 - 7.3-8.9 QG ARG 74 - QG2 VAL 88 far 0 98 0 - 9.6-10.5 Violated in 5 structures by 0.01 A. Peak 8231 from fc12no.peaks (1.84, 1.11, 24.39 ppm; 3.35 A): 1 out of 7 assignments used, quality = 0.70: QB ARG 66 + QG2 VAL 88 OK 70 71 100 99 1.9-3.0 2.5/8234=66, 2425=50...(13) HG LEU 84 - QG2 VAL 88 far 9 89 10 - 3.0-5.8 HG3 PRO 112 - QG2 VAL 88 far 2 93 3 - 3.3-6.5 HG LEU 87 - QG2 VAL 88 far 0 65 0 - 4.4-5.6 HG2 GLN 91 - QG2 VAL 88 far 0 100 0 - 5.6-8.0 HG3 PRO 112 - QG2 VAL 388 far 0 93 0 - 5.7-7.7 QB ARG 66 - QG2 VAL 388 far 0 71 0 - 6.9-8.6 Violated in 0 structures by 0.00 A. Peak 8232 from fc12no.peaks (2.53, 1.11, 24.39 ppm; 3.70 A): 0 out of 3 assignments used, quality = 0.00: HG2 PRO 112 - QG2 VAL 88 far 0 100 0 - 3.8-5.7 HB3 CYS 69 - QG2 VAL 88 far 0 71 0 - 3.9-4.7 HG2 PRO 112 - QG2 VAL 388 far 0 100 0 - 5.8-8.0 Violated in 19 structures by 0.32 A. Peak 8233 from fc12no.peaks (3.13, 1.11, 24.39 ppm; 4.09 A): 0 out of 3 assignments used, quality = 0.00: HB2 PHE 92 - QG2 VAL 88 far 0 65 0 - 5.3-6.5 HA CYS 69 - QG2 VAL 88 far 0 95 0 - 5.9-6.9 HB2 PHE 92 - QG2 VAL 388 far 0 65 0 - 9.4-12.1 Violated in 20 structures by 1.57 A. Peak 8234 from fc12no.peaks (3.79, 1.11, 24.39 ppm; 3.01 A): 1 out of 10 assignments used, quality = 0.98: HA ARG 66 + QG2 VAL 88 OK 98 99 100 98 1.9-2.8 2429=68, 2.5/3145=51...(14) HA LEU 62 - QG2 VAL 88 far 2 96 3 - 2.9-4.7 HD3 PRO 112 - QG2 VAL 88 far 0 95 0 - 3.5-5.5 HA GLU 113 - QG2 VAL 388 far 0 100 0 - 6.1-9.1 HA LYS 80 - QG2 VAL 88 far 0 100 0 - 6.6-7.6 HD3 PRO 112 - QG2 VAL 388 far 0 95 0 - 7.9-9.8 HA GLU 113 - QG2 VAL 88 far 0 100 0 - 8.3-9.7 HA2 GLY 110 - QG2 VAL 88 far 0 68 0 - 8.6-11.0 HA LEU 62 - QG2 VAL 388 far 0 96 0 - 9.0-10.3 HA ARG 66 - QG2 VAL 388 far 0 99 0 - 9.6-11.3 Violated in 0 structures by 0.00 A. Peak 8235 from fc12no.peaks (8.61, 1.11, 24.39 ppm; 3.66 A): 0 out of 5 assignments used, quality = 0.00: H LEU 65 - QG2 VAL 88 far 8 78 10 - 3.5-5.6 H CYS 69 - QG2 VAL 88 far 0 87 0 - 4.3-5.6 HE ARG 44 - QG2 VAL 88 far 0 68 0 - 8.6-12.8 H GLU 60 - QG2 VAL 88 far 0 63 0 - 8.6-10.5 H LEU 65 - QG2 VAL 388 far 0 78 0 - 9.8-11.2 Violated in 18 structures by 0.69 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 - 7.8-9.1 Violated in 20 structures by 5.05 A. Peak 8237 from fc12no.peaks (7.22, 1.11, 24.39 ppm; 3.57 A): 0 out of 1 assignment used, quality = 0.00: QD PHE 47 - QG2 VAL 88 far 0 81 0 - 5.0-6.2 Violated in 20 structures by 2.06 A. Peak 8238 from fc12no.peaks (0.54, 1.09, 24.72 ppm; 4.13 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + QG1 VAL 119 OK 100 100 100 100 1.7-2.0 3319=100, 2.1/3949=89...(13) Violated in 0 structures by 0.00 A. Peak 8239 from fc12no.peaks (7.84, 1.09, 24.72 ppm; 4.06 A): 1 out of 2 assignments used, quality = 0.82: H LEU 118 + QG1 VAL 119 OK 82 99 88 95 3.2-4.3 531/3969=79, 8191/2.1=60...(4) H GLU 114 - QG1 VAL 119 far 0 96 0 - 7.3-8.4 Violated in 3 structures by 0.03 A. Peak 8240 from fc12no.peaks (6.51, 1.09, 24.72 ppm; 4.41 A): 0 out of 2 assignments used, quality = 0.00: QE TYR 52 - QG1 VAL 119 far 0 65 0 - 5.8-7.1 QE TYR 52 - QG1 VAL 419 far 0 65 0 - 7.5-8.5 Violated in 20 structures by 1.84 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 4 assignments used, quality = 0.00: HB3 LEU 96 - HD3 PRO 58 far 0 97 0 - 5.3-6.6 HB3 LEU 96 - HD3 PRO 358 far 0 97 0 - 5.8-7.5 QG1 VAL 88 - HD3 PRO 358 far 0 73 0 - 9.1-11.4 QG1 VAL 88 - HD3 PRO 58 far 0 73 0 - 9.9-11.0 Violated in 20 structures by 1.44 A. Peak 8243 from fc12no.peaks (2.23, 2.72, 41.55 ppm; 3.98 A): 0 out of 0 assignments used, quality = 0.00: Peak 8244 from fc12no.peaks (2.23, 2.80, 41.55 ppm; 4.13 A): 0 out of 0 assignments used, quality = 0.00: 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 2.4-3.4 4.1=100 Violated in 0 structures by 0.00 A. Peak 8247 from fc12no.peaks (0.83, 1.76, 41.15 ppm; 4.15 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 89 - QB LEU 84 far 0 89 0 - 7.0-8.7 Violated in 20 structures by 2.55 A. Peak 8248 from fc12no.peaks (3.79, 1.76, 41.15 ppm; 4.20 A): 2 out of 6 assignments used, quality = 1.00: HA LYS 80 + QB LEU 84 OK 98 100 100 98 2.2-4.1 2861/2.3=66, 284=50...(8) HA ARG 66 + QB LEU 84 OK 87 99 98 89 2.0-4.0 2431/2.3=73, ~2427=34...(4) HD3 PRO 112 - QB LEU 84 far 0 96 0 - 6.7-8.4 HA LEU 62 - QB LEU 84 far 0 95 0 - 7.4-8.9 HA GLU 113 - QB LEU 384 far 0 100 0 - 8.6-11.5 HD3 PRO 112 - QB LEU 384 far 0 96 0 - 9.2-11.8 Violated in 0 structures by 0.00 A. Peak 8249 from fc12no.peaks (7.98, 1.76, 41.15 ppm; 5.50 A increased from 4.45 A): 1 out of 2 assignments used, quality = 0.81: H ARG 70 + QB LEU 84 OK 81 89 93 99 4.3-5.7 990/2.3=86, ~2996=71...(4) H LEU 73 - QB LEU 84 far 0 95 0 - 7.1-8.2 Violated in 4 structures by 0.02 A. Peak 8250 from fc12no.peaks (0.54, 2.22, 37.66 ppm; 4.22 A): 0 out of 0 assignments used, quality = 0.00: Peak 8251 from fc12no.peaks (0.54, 2.46, 37.66 ppm; 4.54 A): 0 out of 0 assignments used, quality = 0.00: Peak 8252 from fc12no.peaks (3.92, 2.08, 33.13 ppm; 3.71 A): 0 out of 3 assignments used, quality = 0.00: HA ALA 116 - HB3 PRO 58 far 0 96 0 - 6.8-7.4 HD2 PRO 98 - HB3 PRO 58 far 0 83 0 - 8.2-10.4 HA LEU 89 - HB3 PRO 58 far 0 79 0 - 9.9-12.3 Violated in 20 structures by 3.20 A. Peak 8254 from fc12no.peaks (6.93, 2.08, 33.13 ppm; 3.74 A): 2 out of 6 assignments used, quality = 0.79: H LEU 96 + HB3 PRO 58 OK 66 97 83 82 2.3-3.9 1189/8178=38...(10) HE22 GLN 59 + HB3 PRO 58 OK 39 89 48 92 3.3-4.5 2169/1.8=44, 164/4.0=34...(11) QD PHE 92 - HB3 PRO 58 far 0 94 0 - 5.9-6.9 HE22 GLN 59 - HB3 PRO 358 far 0 89 0 - 6.7-9.2 H LEU 96 - HB3 PRO 358 far 0 97 0 - 9.2-11.6 QD PHE 92 - HB3 PRO 358 far 0 94 0 - 9.4-11.2 Violated in 0 structures by 0.00 A. Peak 8255 from fc12no.peaks (2.24, 2.08, 33.13 ppm; 3.88 A): 1 out of 5 assignments used, quality = 0.79: HG2 PRO 58 + HB3 PRO 58 OK 79 79 100 100 3.0-3.0 2.3=100 HG2 PRO 58 - HB3 PRO 358 far 0 79 0 - 4.9-6.4 HB VAL 119 - HB3 PRO 58 far 0 57 0 - 5.9-6.8 QG GLU 54 - HB3 PRO 358 far 0 72 0 - 6.6-9.3 QG GLU 54 - HB3 PRO 58 far 0 72 0 - 8.4-9.9 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 4 assignments used, quality = 0.00: HG3 GLU 60 - HB3 PRO 358 far 0 96 0 - 5.0-9.6 HG2 GLN 101 - HB3 PRO 58 far 0 57 0 - 6.8-7.7 QG GLU 99 - HB3 PRO 58 far 0 97 0 - 7.1-10.0 HG3 GLU 60 - HB3 PRO 58 far 0 96 0 - 8.0-9.5 Violated in 20 structures by 2.42 A. Peak 8257 from fc12no.peaks (1.24, 2.08, 33.13 ppm; 3.93 A): 0 out of 2 assignments used, quality = 0.00: QB ALA 116 - HB3 PRO 58 far 0 96 0 - 6.0-6.8 QB ALA 116 - HB3 PRO 358 far 0 96 0 - 7.5-9.0 Violated in 20 structures by 2.44 A. Peak 8258 from fc12no.peaks (0.95, 2.08, 33.13 ppm; 4.14 A): 0 out of 1 assignment used, quality = 0.00: QD1 LEU 93 - HB3 PRO 58 far 0 83 0 - 8.2-9.5 Violated in 20 structures by 5.23 A. Peak 8259 from fc12no.peaks (3.92, 2.39, 33.13 ppm; 4.31 A): 0 out of 4 assignments used, quality = 0.00: HA ALA 116 - HB2 PRO 58 far 0 98 0 - 5.7-6.1 HA LEU 89 - HB2 PRO 58 far 0 83 0 - 8.3-10.7 HA ALA 115 - HB2 PRO 58 far 0 81 0 - 9.2-10.0 HD2 PRO 98 - HB2 PRO 58 far 0 87 0 - 9.5-11.7 Violated in 20 structures by 1.51 A. Peak 8260 from fc12no.peaks (6.92, 2.39, 33.13 ppm; 4.01 A): 2 out of 9 assignments used, quality = 0.99: HE22 GLN 59 + HB2 PRO 58 OK 95 99 100 96 2.0-3.2 167/4.0=42, 2174/1.8=33...(13) H LEU 96 + HB2 PRO 58 OK 69 93 85 88 2.2-4.1 8254/1.8=50, ~3345=34...(10) QD PHE 92 - HB2 PRO 58 far 0 100 0 - 4.5-5.4 HZ PHE 92 - HB2 PRO 58 far 0 60 0 - 4.5-5.6 HE22 GLN 59 - HB2 PRO 358 far 0 99 0 - 6.8-8.6 HZ PHE 92 - HB2 PRO 358 far 0 60 0 - 7.4-9.4 QD PHE 92 - HB2 PRO 358 far 0 100 0 - 8.5-10.2 H PHE 50 - HB2 PRO 58 far 0 68 0 - 9.3-10.8 H LEU 96 - HB2 PRO 358 far 0 93 0 - 9.4-11.4 Violated in 0 structures by 0.00 A. Peak 8261 from fc12no.peaks (2.23, 2.39, 33.13 ppm; 4.51 A): 1 out of 4 assignments used, quality = 0.68: HG2 PRO 58 + HB2 PRO 58 OK 68 68 100 100 2.3-2.3 2.3=100 HG2 PRO 58 - HB2 PRO 358 far 0 68 0 - 4.9-6.3 QG GLU 54 - HB2 PRO 358 far 0 60 0 - 7.8-10.8 QG GLU 54 - HB2 PRO 58 far 0 60 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 8262 from fc12no.peaks (1.25, 2.39, 33.13 ppm; 5.50 A increased from 4.45 A): 1 out of 2 assignments used, quality = 0.76: QB ALA 116 + HB2 PRO 58 OK 76 100 85 89 4.8-5.6 856/2169=73, 162/2170=60 QB ALA 116 - HB2 PRO 358 far 0 100 0 - 7.3-8.4 Violated in 7 structures by 0.04 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 5 assignments used, quality = 0.93: QD1 LEU 73 + QD1 LEU 87 OK 93 96 98 99 1.7-3.0 2.1/3133=44, 3.1/1933=31...(27) ?HB3 LEU 73 - QD1 LEU 87 far 4 37 10 - 1.9-4.2 HB3 ARG 44 - QD1 LEU 87 far 0 71 0 - 5.0-10.0 QD2 LEU 62 - QD1 LEU 87 far 0 90 0 - 7.1-8.5 QD2 LEU 62 - QD1 LEU 387 far 0 90 0 - 8.6-10.2 Violated in 1 structures by 0.01 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 1.6-1.9 2.1/3115=95, 3134/2.1=86...(28) Violated in 0 structures by 0.00 A. Peak 8272 from fc12no.peaks (1.76, 0.73, 27.63 ppm; 3.90 A): 3 out of 10 assignments used, quality = 0.99: QB LEU 84 + QD1 LEU 87 OK 87 97 90 100 3.3-3.8 2.5/3123=74...(14) QE MET 83 + QD1 LEU 87 OK 87 96 93 98 3.3-3.9 1635/3115=63...(10) HB2 LEU 86 + QD1 LEU 87 OK 23 99 28 85 3.3-4.4 3114/2.1=70, 3084/1104=48 QB ARG 48 - QD1 LEU 87 far 0 83 0 - 5.9-10.3 HG2 ARG 70 - QD1 LEU 87 far 0 83 0 - 6.2-7.1 QD LYS 80 - QD1 LEU 87 far 0 76 0 - 6.7-8.4 HG2 ARG 78 - QD1 LEU 87 far 0 99 0 - 7.5-9.1 HB2 LEU 45 - QD1 LEU 87 far 0 97 0 - 9.4-12.7 HB2 LEU 62 - QD1 LEU 87 far 0 95 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 8273 from fc12no.peaks (3.79, 0.73, 27.63 ppm; 4.29 A): 1 out of 6 assignments used, quality = 0.69: HA LEU 84 + QD1 LEU 87 OK 69 69 100 100 1.7-1.9 8279/3115=65...(13) HA ARG 66 - QD1 LEU 87 far 16 94 18 - 4.0-5.5 HA LYS 80 - QD1 LEU 87 far 0 99 0 - 5.1-6.2 HD3 PRO 112 - QD1 LEU 87 far 0 85 0 - 7.1-8.0 HA LEU 62 - QD1 LEU 87 far 0 98 0 - 7.7-8.4 HA LEU 45 - QD1 LEU 87 far 0 69 0 - 8.5-12.1 Violated in 0 structures by 0.00 A. Peak 8274 from fc12no.peaks (7.15, 0.73, 27.63 ppm; 4.97 A increased from 4.42 A): 1 out of 2 assignments used, quality = 0.56: HZ PHE 47 + QD1 LEU 87 OK 56 66 90 93 3.7-5.1 290/3.1=55, 321/1123=42...(7) HD1 TRP 72 - QD1 LEU 87 far 0 74 0 - 5.2-8.0 Violated in 1 structures by 0.01 A. Peak 8275 from fc12no.peaks (0.94, 2.51, 26.90 ppm; 3.84 A): 0 out of 1 assignment used, quality = 0.00: Violated in 20 structures by 1.42 A. Peak 8276 from fc12no.peaks (0.94, 2.60, 26.90 ppm; 3.85 A): 1 out of 1 assignment used, quality = 0.56: ?HB3 LEU 73 + HB2 CYS 69 OK 56 100 83 68 3.3-4.5 2555/3.0=62...(3) Violated in 2 structures by 0.04 A. Peak 8277 from fc12no.peaks (0.79, 0.27, 26.98 ppm; 2.76 A): 2 out of 4 assignments used, quality = 0.99: HG LEU 73 + QD1 LEU 73 OK 97 97 100 100 2.1-2.1 2.1=100 ?HB3 LEU 73 + QD1 LEU 73 OK 64 93 83 84 1.9-3.2 754/1928=37, 1931/2.1=34...(8) QD1 LEU 89 - QD1 LEU 73 far 0 63 0 - 7.8-9.5 QD1 LEU 45 - QD1 LEU 73 far 0 53 0 - 9.3-11.3 Violated in 0 structures by 0.00 A. Peak 8278 from fc12no.peaks (1.82, 0.27, 26.98 ppm; 4.02 A increased from 3.38 A): 2 out of 7 assignments used, quality = 0.99: HG LEU 84 + QD1 LEU 73 OK 95 97 98 100 3.4-4.1 2.1/2997=94, 2993=91...(10) HG LEU 87 + QD1 LEU 73 OK 79 95 83 100 2.0-4.4 2.1/3115=93, 3132/2.1=59...(21) HB3 ARG 74 - QD1 LEU 73 far 0 82 0 - 4.5-5.9 HG LEU 86 - QD1 LEU 73 far 0 93 0 - 5.0-7.3 HG2 GLN 91 - QD1 LEU 73 far 0 73 0 - 8.2-11.1 HB3 GLU 41 - QD1 LEU 73 far 0 77 0 - 9.4-11.3 HG3 PRO 112 - QD1 LEU 73 far 0 96 0 - 9.4-13.2 Violated in 0 structures by 0.00 A. Peak 8279 from fc12no.peaks (3.79, 0.27, 26.98 ppm; 4.12 A): 1 out of 5 assignments used, quality = 0.66: HA LEU 84 + QD1 LEU 73 OK 66 66 100 100 2.6-3.8 4.0/2997=65...(15) HA LYS 80 - QD1 LEU 73 far 0 97 0 - 4.4-5.2 HA ARG 66 - QD1 LEU 73 far 0 91 0 - 4.5-5.8 HA LEU 62 - QD1 LEU 73 far 0 95 0 - 9.0-10.7 HD3 PRO 112 - QD1 LEU 73 far 0 82 0 - 9.1-11.4 Violated in 0 structures by 0.00 A. Peak 8280 from fc12no.peaks (1.00, 0.27, 26.98 ppm; 3.51 A): 2 out of 3 assignments used, quality = 0.98: ?HB3 LEU 73 + QD1 LEU 73 OK 97 97 100 100 1.9-3.2 1895=65, 1896/2.1=55...(11) QD2 LEU 87 + QD1 LEU 73 OK 49 97 50 100 3.3-4.7 2.1/3115=81, 3134/2.1=70...(22) HG LEU 65 - QD1 LEU 73 far 0 66 0 - 6.7-10.2 Violated in 0 structures by 0.00 A. Peak 8281 from fc12no.peaks (0.28, 0.75, 26.34 ppm; 4.38 A increased from 4.12 A): 1 out of 5 assignments used, quality = 0.99: QD2 LEU 62 + QD1 LEU 65 OK 99 99 100 100 3.6-4.3 2261=90, 8196/8282=73...(15) QD2 LEU 62 - QD1 LEU 365 far 0 99 0 - 5.7-6.2 QD1 LEU 73 - QD1 LEU 65 far 0 100 0 - 6.7-8.0 HB3 ARG 44 - QD1 LEU 65 far 0 92 0 - 8.9-10.4 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 7 assignments used, quality = 0.99: QG1 VAL 88 + QD1 LEU 65 OK 99 99 100 99 1.9-3.0 2364/3.1=48, 3146/3.1=48...(13) QD2 LEU 86 - QD1 LEU 65 far 0 76 0 - 6.2-8.5 QD1 LEU 93 - QD1 LEU 65 far 0 78 0 - 6.4-7.2 QG1 VAL 88 - QD1 LEU 365 far 0 99 0 - 7.6-8.7 QD1 LEU 118 - QD1 LEU 65 far 0 85 0 - 9.1-10.1 HB3 LEU 96 - QD1 LEU 65 far 0 99 0 - 9.3-11.4 Violated in 0 structures by 0.00 A. Peak 8283 from fc12no.peaks (1.58, 0.75, 26.34 ppm; 4.11 A): 0 out of 6 assignments used, quality = 0.00: QB ALA 95 - QD1 LEU 65 poor 13 63 20 - 3.9-5.6 QG ARG 66 - QD1 LEU 65 far 0 99 0 - 5.6-7.1 QB ALA 43 - QD1 LEU 65 far 0 71 0 - 7.7-8.3 QB ALA 95 - QD1 LEU 365 far 0 63 0 - 8.4-9.6 QG ARG 66 - QD1 LEU 365 far 0 99 0 - 8.4-11.6 Violated in 18 structures by 0.64 A. Peak 8284 from fc12no.peaks (1.83, 0.75, 26.34 ppm; 4.13 A): 1 out of 6 assignments used, quality = 0.99: HG2 GLN 91 + QD1 LEU 65 OK 99 99 100 100 1.7-3.4 8296/2.1=85, 1.8/3215=60...(11) HG3 PRO 112 - QD1 LEU 65 far 0 99 0 - 4.9-7.8 HG LEU 87 - QD1 LEU 65 far 0 81 0 - 6.5-7.6 HG LEU 84 - QD1 LEU 65 far 0 97 0 - 7.0-10.1 HG LEU 86 - QD1 LEU 65 far 0 73 0 - 7.5-10.0 HG3 PRO 112 - QD1 LEU 365 far 0 99 0 - 7.8-8.9 Violated in 0 structures by 0.00 A. Peak 8285 from fc12no.peaks (3.03, 0.75, 26.34 ppm; 4.12 A): 1 out of 5 assignments used, quality = 0.65: HB3 PHE 92 + QD1 LEU 65 OK 65 71 93 99 2.7-4.4 3.0/2394=73, 1.8/8286=62...(7) HB3 PHE 47 - QD1 LEU 65 far 0 98 0 - 5.5-6.7 HD3 ARG 66 - QD1 LEU 65 far 0 96 0 - 7.1-8.7 HD3 ARG 66 - QD1 LEU 365 far 0 96 0 - 8.6-12.0 HB3 PHE 92 - QD1 LEU 365 far 0 71 0 - 9.6-11.4 Violated in 1 structures by 0.02 A. Peak 8286 from fc12no.peaks (3.11, 0.75, 26.34 ppm; 4.66 A increased from 4.14 A): 1 out of 4 assignments used, quality = 0.97: HB2 PHE 92 + QD1 LEU 65 OK 97 97 100 100 3.4-4.5 1.8/8285=90, 3.0/2394=86...(6) HA CYS 69 - QD1 LEU 65 far 0 100 0 - 6.2-7.3 HD2 ARG 66 - QD1 LEU 65 far 0 76 0 - 7.0-8.2 HD2 ARG 66 - QD1 LEU 365 far 0 76 0 - 8.5-11.8 Violated in 0 structures by 0.00 A. Peak 8287 from fc12no.peaks (3.92, 0.75, 26.34 ppm; 3.88 A increased from 3.45 A): 1 out of 5 assignments used, quality = 0.99: HA LEU 65 + QD1 LEU 65 OK 99 99 100 100 3.7-3.9 4.0=93, 793/2.1=80...(12) HA LEU 89 - QD1 LEU 65 far 0 97 0 - 4.0-4.9 HA ALA 116 - QD1 LEU 65 far 0 100 0 - 8.3-9.3 HA ALA 115 - QD1 LEU 65 far 0 96 0 - 8.4-9.8 HA ALA 116 - QD1 LEU 365 far 0 100 0 - 8.6-11.4 Violated in 1 structures by 0.00 A. Peak 8288 from fc12no.peaks (4.01, 0.75, 26.34 ppm; 3.50 A): 1 out of 4 assignments used, quality = 0.88: HA PHE 92 + QD1 LEU 65 OK 88 89 100 99 1.7-3.3 3230=89, 3.0/1170=50...(11) HA GLU 90 - QD1 LEU 65 far 0 63 0 - 5.7-6.4 HA ARG 46 - QD1 LEU 65 far 0 60 0 - 8.2-9.1 HB3 SER 111 - QD1 LEU 65 far 0 90 0 - 8.4-10.2 Violated in 0 structures by 0.00 A. Peak 8289 from fc12no.peaks (6.91, 0.75, 26.34 ppm; 3.29 A): 0 out of 8 assignments used, quality = 0.00: QD PHE 92 - QD1 LEU 65 far 0 96 0 - 4.0-4.6 H PHE 50 - QD1 LEU 65 far 0 97 0 - 4.8-5.9 H LEU 96 - QD1 LEU 65 far 0 60 0 - 6.5-8.6 HZ PHE 92 - QD1 LEU 365 far 0 93 0 - 6.8-8.7 HZ PHE 92 - QD1 LEU 65 far 0 93 0 - 6.9-7.8 HE22 GLN 59 - QD1 LEU 65 far 0 99 0 - 7.4-7.9 QD PHE 92 - QD1 LEU 365 far 0 96 0 - 7.6-8.5 HE22 GLN 59 - QD1 LEU 365 far 0 99 0 - 7.8-10.8 Violated in 20 structures by 0.81 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): 2 out of 6 assignments used, quality = 0.99: HB3 LEU 96 + QD1 LEU 96 OK 99 99 100 100 3.0-3.2 3.1=100 QG2 ILE 100 + QD1 LEU 96 OK 23 95 25 99 3.7-4.6 2.1/3463=60, 3.2/3468=43...(16) QD1 LEU 93 - QD1 LEU 96 far 0 78 0 - 4.6-5.2 QD1 LEU 118 - QD1 LEU 96 far 0 85 0 - 5.9-6.6 QD2 LEU 118 - QD1 LEU 96 far 0 100 0 - 6.9-7.4 QG1 VAL 88 - QD1 LEU 96 far 0 99 0 - 7.7-9.0 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 4 assignments used, quality = 0.00: QD2 LEU 86 - QD2 LEU 65 far 0 82 0 - 7.7-10.1 QQG VAL 104 - QD2 LEU 65 far 0 100 0 - 8.4-9.3 QQG VAL 104 - QD2 LEU 365 far 0 100 0 - 9.7-11.7 Violated in 20 structures by 3.74 A. Peak 8294 from fc12no.peaks (1.30, 0.59, 25.69 ppm; 3.83 A): 1 out of 5 assignments used, quality = 0.72: HG3 GLN 91 + QD2 LEU 65 OK 72 73 100 100 1.9-3.9 1.8/8296=82, 3216=55...(10) HB3 LEU 62 - QD2 LEU 65 far 0 96 0 - 4.6-5.8 QG2 THR 56 - QD2 LEU 65 far 0 82 0 - 6.5-7.9 HB3 LEU 62 - QD2 LEU 365 far 0 96 0 - 9.3-11.0 Violated in 1 structures by 0.00 A. Peak 8295 from fc12no.peaks (1.61, 0.59, 25.69 ppm; 3.87 A): 0 out of 7 assignments used, quality = 0.00: QG ARG 48 - QD2 LEU 65 far 9 95 10 - 3.4-6.3 QB ALA 95 - QD2 LEU 65 far 0 99 0 - 4.8-6.7 QG ARG 66 - QD2 LEU 65 far 0 91 0 - 5.6-6.9 QB ALA 43 - QD2 LEU 65 far 0 100 0 - 5.8-6.8 QB ALA 95 - QD2 LEU 365 far 0 99 0 - 8.6-10.4 HG LEU 45 - QD2 LEU 65 far 0 98 0 - 8.7-10.7 Violated in 19 structures by 0.73 A. Peak 8296 from fc12no.peaks (1.83, 0.59, 25.69 ppm; 3.51 A): 1 out of 7 assignments used, quality = 0.91: HG2 GLN 91 + QD2 LEU 65 OK 91 100 93 98 1.7-3.7 1.8/8294=64, 3214=54...(9) QB ARG 66 - QD2 LEU 65 far 0 67 0 - 5.5-6.1 HG LEU 87 - QD2 LEU 65 far 0 67 0 - 6.4-8.3 HG LEU 84 - QD2 LEU 65 far 0 90 0 - 7.0-10.3 HG3 PRO 112 - QD2 LEU 65 far 0 94 0 - 7.1-10.1 HG3 PRO 112 - QD2 LEU 365 far 0 94 0 - 7.7-10.2 HG LEU 86 - QD2 LEU 65 far 0 59 0 - 9.1-11.5 Violated in 2 structures by 0.02 A. Peak 8297 from fc12no.peaks (3.67, 0.59, 25.69 ppm; 4.21 A): 0 out of 0 assignments used, quality = 0.00: Peak 8298 from fc12no.peaks (3.92, 0.59, 25.69 ppm; 3.78 A): 1 out of 3 assignments used, quality = 1.00: HA LEU 65 + QD2 LEU 65 OK 100 100 100 100 1.8-2.2 168=100, 167/2.1=65...(12) HA LEU 89 - QD2 LEU 65 far 0 82 0 - 6.5-7.5 HA ALA 116 - QD2 LEU 365 far 0 98 0 - 8.2-11.4 Violated in 0 structures by 0.00 A. Peak 8299 from fc12no.peaks (6.96, 0.59, 25.69 ppm; 3.98 A): 0 out of 1 assignment used, quality = 0.00: H LEU 96 - QD2 LEU 65 far 0 62 0 - 7.4-9.8 Violated in 20 structures by 5.07 A. Peak 8301 from fc12no.peaks (1.25, 0.48, 25.37 ppm; 3.16 A): 0 out of 4 assignments used, quality = 0.00: QB ALA 116 - QD1 LEU 62 far 0 100 0 - 3.9-4.4 QB ALA 116 - QD1 LEU 362 far 0 100 0 - 5.1-6.6 HG3 GLN 91 - QD1 LEU 62 far 0 63 0 - 6.2-9.5 HG3 GLN 91 - QD1 LEU 362 far 0 63 0 - 7.1-10.7 Violated in 20 structures by 0.88 A. Peak 8302 from fc12no.peaks (1.86, 0.48, 25.37 ppm; 3.57 A): 0 out of 7 assignments used, quality = 0.00: QB ARG 66 - QD1 LEU 362 far 0 100 0 - 4.1-7.6 QB ARG 66 - QD1 LEU 62 far 0 100 0 - 5.4-7.1 HG2 GLN 91 - QD1 LEU 62 far 0 85 0 - 5.9-8.6 HG LEU 96 - QD1 LEU 62 far 0 89 0 - 6.9-10.0 HG2 GLN 91 - QD1 LEU 362 far 0 85 0 - 6.9-9.7 HB3 PRO 109 - QD1 LEU 62 far 0 60 0 - 8.1-8.6 HG LEU 96 - QD1 LEU 362 far 0 89 0 - 8.2-11.5 Violated in 20 structures by 1.73 A. Peak 8303 from fc12no.peaks (2.10, 0.48, 25.37 ppm; 3.52 A): 3 out of 16 assignments used, quality = 1.00: HB2 PRO 112 + QD1 LEU 62 OK 100 100 100 100 1.8-2.5 1.8/2274=69, 3792=57...(20) QB GLN 59 + QD1 LEU 62 OK 90 95 100 96 1.4-2.2 2.5/2196=36, 2.5/2276=26...(23) QB GLN 59 + QD1 LEU 362 OK 46 95 60 81 1.4-3.8 ~8211=30, 2.5/2196=14...(19) HB2 PRO 112 - QD1 LEU 362 far 0 100 0 - 4.5-4.8 HB2 GLU 60 - QD1 LEU 362 far 0 60 0 - 4.9-7.3 HB2 GLU 60 - QD1 LEU 62 far 0 60 0 - 6.4-7.2 QB GLU 67 - QD1 LEU 362 far 0 71 0 - 6.6-9.7 QB GLU 85 - QD1 LEU 62 far 0 68 0 - 6.9-8.3 HB3 PRO 58 - QD1 LEU 62 far 0 78 0 - 7.0-8.2 HB3 PRO 58 - QD1 LEU 362 far 0 78 0 - 7.1-9.8 QB GLU 114 - QD1 LEU 62 far 0 89 0 - 7.3-8.2 QB GLU 85 - QD1 LEU 362 far 0 68 0 - 7.7-9.5 HG2 PRO 109 - QD1 LEU 62 far 0 98 0 - 8.2-9.2 QB GLU 67 - QD1 LEU 62 far 0 71 0 - 8.3-10.1 HB2 LEU 118 - QD1 LEU 62 far 0 73 0 - 9.1-10.5 QB GLU 114 - QD1 LEU 362 far 0 89 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 8304 from fc12no.peaks (3.79, 0.48, 25.37 ppm; 4.20 A increased from 3.36 A): 1 out of 12 assignments used, quality = 0.93: HA LEU 62 + QD1 LEU 62 OK 93 93 100 100 4.0-4.1 4.0=100 HA GLU 113 - QD1 LEU 62 far 0 100 0 - 4.5-4.9 HA LEU 62 - QD1 LEU 362 far 0 93 0 - 4.5-4.9 HD3 PRO 112 - QD1 LEU 62 far 0 97 0 - 4.5-5.9 HD3 PRO 58 - QD1 LEU 362 far 0 83 0 - 5.6-8.6 HA ARG 66 - QD1 LEU 362 far 0 100 0 - 6.4-9.3 HA GLU 113 - QD1 LEU 362 far 0 100 0 - 6.7-7.1 HD3 PRO 58 - QD1 LEU 62 far 0 83 0 - 6.9-8.3 HD3 PRO 112 - QD1 LEU 362 far 0 97 0 - 7.0-7.5 HA ARG 66 - QD1 LEU 62 far 0 100 0 - 7.3-8.5 HA3 GLY 94 - QD1 LEU 62 far 0 99 0 - 9.1-10.0 HA2 GLY 110 - QD1 LEU 62 far 0 73 0 - 10.0-10.9 Violated in 0 structures by 0.00 A. Peak 8305 from fc12no.peaks (4.02, 0.48, 25.37 ppm; 3.78 A): 0 out of 3 assignments used, quality = 0.00: HB3 SER 111 - QD1 LEU 62 far 0 60 0 - 6.6-8.3 HA GLU 90 - QD1 LEU 62 far 0 92 0 - 8.0-9.2 HB3 SER 111 - QD1 LEU 362 far 0 60 0 - 8.5-10.5 Violated in 20 structures by 3.19 A. Peak 8307 from fc12no.peaks (7.02, 0.48, 25.37 ppm; 4.05 A): 2 out of 4 assignments used, quality = 0.70: * QE PHE 92 + QD1 LEU 62 OK 59 63 100 95 1.7-2.5 4.4/2277=33, ~2308=28...(17) QE PHE 92 + QD1 LEU 362 OK 27 63 48 90 3.3-4.6 ~8215=51, 2309/2.1=31...(13) QD PHE 50 - QD1 LEU 362 far 0 100 0 - 6.1-7.9 QD PHE 50 - QD1 LEU 62 far 0 100 0 - 6.2-7.3 Violated in 0 structures by 0.00 A. Peak 8308 from fc12no.peaks (8.47, 0.48, 25.37 ppm; 3.96 A): 0 out of 2 assignments used, quality = 0.00: H GLN 59 - QD1 LEU 362 poor 17 83 20 - 3.8-6.9 H GLN 59 - QD1 LEU 62 far 0 83 0 - 4.3-5.3 Violated in 9 structures by 0.23 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 3 assignments used, quality = 0.00: H ALA 115 - QD1 LEU 62 far 0 100 0 - 6.1-7.0 H ALA 115 - QD1 LEU 362 far 0 100 0 - 8.7-9.6 H ARG 70 - QD1 LEU 362 far 0 97 0 - 9.8-12.2 Violated in 20 structures by 1.97 A. Peak 8311 from fc12no.peaks (7.72, 0.48, 25.37 ppm; 4.40 A): 2 out of 5 assignments used, quality = 1.00: H ALA 63 + QD1 LEU 62 OK 100 100 100 100 3.4-4.2 899/3.1=77, 176/4.4=61...(12) H ALA 63 + QD1 LEU 362 OK 92 100 100 92 2.8-3.3 905=47, 899/151=31...(11) H GLU 90 - QD1 LEU 62 far 0 76 0 - 7.1-8.4 H GLU 90 - QD1 LEU 362 far 0 76 0 - 9.4-10.1 H THR 56 - QD1 LEU 362 far 0 99 0 - 9.6-12.5 Violated in 0 structures by 0.00 A. Peak 8312 from fc12no.peaks (0.26, 0.74, 25.37 ppm; 2.72 A): 1 out of 2 assignments used, quality = 0.58: QD1 LEU 73 + QD1 LEU 84 OK 58 68 100 86 1.7-2.0 2.1/3067=41, 1918=27...(10) Violated in 0 structures by 0.00 A. Peak 8313 from fc12no.peaks (1.80, 0.74, 25.37 ppm; 2.52 A): 1 out of 8 assignments used, quality = 0.90: HG LEU 84 + QD1 LEU 84 OK 90 90 100 100 2.1-2.1 2.1=100 QE MET 83 - QD1 LEU 84 far 0 60 0 - 2.8-3.6 HG LEU 87 - QD1 LEU 84 far 0 99 0 - 3.7-4.5 HG LEU 86 - QD1 LEU 84 far 0 100 0 - 5.5-6.6 HB3 ARG 74 - QD1 LEU 84 far 0 100 0 - 5.9-6.7 HG3 PRO 112 - QD1 LEU 384 far 0 85 0 - 8.2-12.0 HG3 PRO 112 - QD1 LEU 84 far 0 85 0 - 8.3-11.5 QB ARG 48 - QD1 LEU 84 far 0 83 0 - 8.9-11.4 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 - 8.4-10.8 HG2 PRO 112 - QD1 LEU 384 far 0 93 0 - 8.9-11.8 Violated in 20 structures by 5.30 A. Peak 8315 from fc12no.peaks (3.18, 0.74, 25.37 ppm; 3.08 A): 1 out of 4 assignments used, quality = 0.95: HD3 PRO 75 + QD1 LEU 84 OK 95 100 100 95 2.0-2.7 2680=47, 1.8/3006=37...(9) HD3 ARG 70 - QD1 LEU 84 far 0 93 0 - 3.2-5.7 QD ARG 74 - QD1 LEU 84 far 0 89 0 - 5.4-7.3 HD2 ARG 44 - QD1 LEU 84 far 0 100 0 - 8.2-10.1 Violated in 0 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 - 4.6-5.4 Violated in 20 structures by 2.00 A. Peak 8317 from fc12no.peaks (4.30, 0.74, 25.37 ppm; 3.34 A): 0 out of 1 assignment used, quality = 0.00: HB2 SER 111 - QD1 LEU 384 far 0 100 0 - 9.4-12.9 Violated in 20 structures by 7.30 A. Peak 8318 from fc12no.peaks (3.95, 0.74, 25.37 ppm; 3.51 A): 0 out of 2 assignments used, quality = 0.00: HA GLN 82 - QD1 LEU 84 far 0 100 0 - 6.3-7.4 HA LEU 89 - QD1 LEU 84 far 0 96 0 - 9.2-10.0 Violated in 20 structures by 3.30 A. Peak 8319 from fc12no.peaks (7.23, 0.74, 25.37 ppm; 4.14 A): 0 out of 1 assignment used, quality = 0.00: QD PHE 47 - QD1 LEU 84 far 0 87 0 - 6.2-6.9 Violated in 20 structures by 2.48 A. Peak 8320 from fc12no.peaks (7.54, 0.74, 25.37 ppm; 5.17 A increased from 4.35 A): 1 out of 1 assignment used, quality = 0.54: H LEU 87 + QD1 LEU 84 OK 54 60 100 90 4.6-5.1 4.6/3023=48...(5) Violated in 0 structures by 0.00 A. Peak 8321 from fc12no.peaks (7.96, 0.74, 25.37 ppm; 3.41 A): 1 out of 2 assignments used, quality = 0.97: H ARG 70 + QD1 LEU 84 OK 97 100 98 99 2.4-3.4 990=61, 3.0/2996=56...(14) H LEU 73 - QD1 LEU 84 far 0 60 0 - 4.3-5.3 Violated in 4 structures by 0.01 A. Peak 8322 from fc12no.peaks (8.29, 0.74, 25.37 ppm; 3.89 A): 0 out of 1 assignment used, quality = 0.00: H GLN 71 - QD1 LEU 84 far 0 81 0 - 4.3-5.2 Violated in 20 structures by 1.07 A. Peak 8323 from fc12no.peaks (8.60, 0.74, 25.37 ppm; 5.05 A increased from 4.04 A): 1 out of 2 assignments used, quality = 0.93: H CYS 69 + QD1 LEU 84 OK 93 95 100 98 4.2-4.9 194/8321=84, 4.0/3002=70...(6) H LEU 65 - QD1 LEU 84 far 0 65 0 - 7.4-8.3 Violated in 0 structures by 0.00 A. Peak 8324 from fc12no.peaks (3.92, 1.25, 18.25 ppm; 3.48 A): 1 out of 4 assignments used, quality = 1.00: HA ALA 116 + QB ALA 116 OK 100 100 100 100 2.1-2.1 2.1=100 HA ALA 115 - QB ALA 116 far 0 96 0 - 5.0-5.0 HA LEU 89 - QB ALA 116 far 0 97 0 - 6.1-7.1 HA LEU 65 - QB ALA 416 far 0 99 0 - 7.0-9.7 Violated in 0 structures by 0.00 A. Peak 8325 from fc12no.peaks (7.71, 1.53, 59.72 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 8326 from fc12no.peaks (1.45, 1.53, 59.72 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 8327 from fc12no.peaks (4.21, 1.53, 59.72 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 8330 from fc12no.peaks (0.93, 6.55, 76.54 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 8331 from fc12no.peaks (1.85, 6.55, 76.54 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 8332 from fc12no.peaks (2.22, 6.55, 76.54 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 8333 from fc12no.peaks (3.81, 6.55, 76.54 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 8334 from fc12no.peaks (4.02, 6.55, 76.54 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 8335 from fc12no.peaks (6.53, 6.55, 76.54 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 8336 from fc12no.peaks (6.81, 6.55, 76.54 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 8337 from fc12no.peaks (6.92, 6.55, 76.54 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 8338 from fc12no.peaks (2.29, 6.83, 91.10 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 8341 from fc12no.peaks (1.57, 6.83, 91.10 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 8342 from fc12no.peaks (1.84, 6.83, 91.10 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 8343 from fc12no.peaks (3.79, 6.83, 91.10 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 8344 from fc12no.peaks (4.05, 6.83, 91.10 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 8345 from fc12no.peaks (6.89, 6.83, 91.10 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 8346 from fc12no.peaks (6.52, 6.83, 91.10 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Average quality of peak assignments : 0.777 Average number of used assignments : 0.984 Average rank of reference assignment: 1.012 Peaks with increased upper limit : 967 Peaks with decreased upper limit : 0 Protons used in less than 30% of expected peaks: Peak observation distance: 3.54 A Atom Residue Shift Peaks Used Expect HG2 PRO 98 2.187 9 2 8 H GLY 128 7.940 27 0 2 QA GLY 128 3.838 46 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 0 0 6 HB3 PRO 338 2.079 0 0 6 QG PRO 338 2.045 0 0 6 QD PRO 338 3.927 0 0 8 H GLY 339 8.578 0 0 9 HA2 GLY 339 4.062 0 0 6 HA3 GLY 339 4.211 0 0 6 HA PRO 340 4.693 0 0 3 QB PRO 340 2.736 0 0 8 HG2 PRO 340 2.267 0 0 5 HG3 PRO 340 2.110 0 0 5 HD2 PRO 340 3.845 0 0 9 HD3 PRO 340 3.697 0 0 9 H GLU 341 7.963 0 0 12 HA GLU 341 4.466 0 0 10 HB2 GLU 341 2.051 0 0 5 HB3 GLU 341 1.796 0 0 5 HG2 GLU 341 2.316 0 0 9 HG3 GLU 341 2.194 0 0 9 H ALA 342 7.875 0 0 7 HA ALA 342 4.059 0 0 6 QB ALA 342 1.443 0 0 7 H ALA 343 7.858 0 0 5 HA ALA 343 4.047 0 0 6 QB ALA 343 1.609 0 0 12 H ARG 344 8.426 0 0 10 HA ARG 344 2.733 0 0 10 HB2 ARG 344 1.502 0 0 12 HB3 ARG 344 0.295 0 0 12 HG2 ARG 344 0.604 0 0 7 HG3 ARG 344 -0.750 0 0 7 HD2 ARG 344 3.183 0 0 10 HD3 ARG 344 2.608 0 0 10 HE ARG 344 8.632 0 0 7 H LEU 345 8.111 0 0 10 HA LEU 345 3.763 0 0 6 HB2 LEU 345 1.756 0 0 9 HB3 LEU 345 1.390 0 0 9 HG LEU 345 1.615 0 0 5 QD1 LEU 345 0.818 0 0 8 QD2 LEU 345 0.728 0 0 8 H ARG 346 7.543 0 0 9 HA ARG 346 3.980 1 0 8 QB ARG 346 1.924 1 0 8 QG ARG 346 1.647 2 0 4 QD ARG 346 3.254 2 0 9 H PHE 347 7.650 1 0 8 HA PHE 347 4.429 0 0 11 HB2 PHE 347 3.273 0 0 6 HB3 PHE 347 3.035 1 0 6 QD PHE 347 7.244 1 0 19 QE PHE 347 7.368 2 0 18 HZ PHE 347 7.180 0 0 9 H ARG 348 8.370 0 0 8 HA ARG 348 3.834 0 0 9 QB ARG 348 1.783 0 0 8 QG ARG 348 1.618 0 0 8 QD ARG 348 2.841 0 0 3 HE ARG 348 9.927 0 0 5 H CYS 349 8.028 1 0 7 HA CYS 349 4.529 0 0 4 HB2 CYS 349 3.081 1 0 5 HB3 CYS 349 2.883 1 0 5 H PHE 350 6.894 2 0 8 HA PHE 350 4.141 6 0 5 HB2 PHE 350 3.259 3 0 7 HB3 PHE 350 2.614 3 0 7 QD PHE 350 7.023 10 1 10 QE PHE 350 7.291 15 1 12 H HIS 351 7.725 4 0 4 HA HIS 351 4.724 0 0 4 HB2 HIS 351 2.961 2 0 4 HB3 HIS 351 2.874 1 0 4 HD2 HIS 351 7.036 2 0 2 H TYR 352 8.296 8 0 3 HA TYR 352 4.101 16 0 7 QB TYR 352 2.784 9 2 12 QD TYR 352 6.816 24 5 18 H GLU 353 8.449 6 0 11 HA GLU 353 4.233 10 0 5 HB2 GLU 353 1.973 5 0 6 HB3 GLU 353 1.791 4 0 6 QG GLU 353 2.152 10 0 11 H GLU 354 8.438 13 0 9 HA GLU 354 3.831 8 0 4 QB GLU 354 2.017 4 0 7 QG GLU 354 2.264 11 0 2 H ALA 355 8.401 7 1 7 HA ALA 355 4.279 8 0 5 QB ALA 355 1.433 10 2 9 H THR 356 7.716 6 1 11 HA THR 356 4.253 8 1 8 HB THR 356 4.290 8 0 9 QG2 THR 356 1.283 12 0 13 HA2 GLY 357 4.208 3 2 19 HA3 GLY 357 4.423 3 2 19 HA PRO 358 4.609 5 2 7 HB2 PRO 358 2.393 15 3 20 HB3 PRO 358 2.074 16 3 20 HG2 PRO 358 2.261 10 4 19 HG3 PRO 358 2.195 6 3 19 QB GLN 359 2.109 7 5 23 HG2 GLN 359 2.502 8 5 20 HG3 GLN 359 2.449 8 3 20 HE21 GLN 359 7.618 14 5 23 HE22 GLN 359 6.913 9 3 23 H GLU 360 8.578 11 1 15 HA GLU 360 4.223 13 0 14 HB2 GLU 360 2.125 15 0 14 HB3 GLU 360 2.004 9 0 14 HG2 GLU 360 2.406 7 0 12 HG3 GLU 360 2.354 10 1 12 H ALA 361 7.789 11 1 10 HA ALA 361 4.316 8 0 10 QB ALA 361 1.893 25 0 15 HA LEU 362 3.781 13 0 18 HB2 LEU 362 1.753 12 1 22 HB3 LEU 362 1.314 8 1 22 HA ALA 363 4.101 4 0 8 QB ALA 363 1.549 12 1 25 H GLN 364 8.129 8 0 10 HA GLN 364 4.120 7 0 15 HB2 GLN 364 2.283 4 0 12 HB3 GLN 364 2.140 14 0 12 HG2 GLN 364 2.726 8 0 12 HG3 GLN 364 2.482 8 0 12 HE21 GLN 364 7.652 10 1 9 HE22 GLN 364 6.870 10 0 9 H LEU 365 8.628 12 0 15 HA LEU 365 3.917 1 0 15 HB2 LEU 365 1.946 5 0 14 HB3 LEU 365 1.349 4 0 14 HG LEU 365 0.976 3 0 12 QD1 LEU 365 0.752 17 0 37 QD2 LEU 365 0.598 15 0 37 H ARG 366 8.675 9 0 10 HA ARG 366 3.800 15 0 8 QB ARG 366 1.861 8 0 10 QG ARG 366 1.591 9 0 11 HD2 ARG 366 3.089 13 0 5 HD3 ARG 366 3.038 13 0 5 H GLU 367 7.387 7 0 12 HA GLU 367 4.212 5 0 7 QB GLU 367 2.121 10 0 11 HG2 GLU 367 2.374 5 0 11 HG3 GLU 367 2.254 5 0 11 H LEU 368 8.514 14 0 12 HA LEU 368 4.067 2 0 12 HB2 LEU 368 2.162 3 0 12 HB3 LEU 368 1.515 2 0 12 HG LEU 368 2.039 4 0 6 QD1 LEU 368 1.047 8 0 20 QD2 LEU 368 0.967 5 0 20 H CYS 369 8.588 0 0 11 HA CYS 369 3.116 0 0 8 HB2 CYS 369 2.601 0 0 15 HB3 CYS 369 2.508 1 0 15 H ARG 370 7.962 1 0 8 HA ARG 370 3.616 0 0 13 QB ARG 370 1.978 2 0 14 HG2 ARG 370 1.745 0 0 9 HG3 ARG 370 1.528 0 0 9 HD2 ARG 370 3.228 0 0 7 HD3 ARG 370 3.164 1 0 7 H GLN 371 8.308 2 0 10 HA GLN 371 3.978 0 0 5 QB GLN 371 2.140 1 0 8 HG2 GLN 371 2.706 0 0 8 HG3 GLN 371 2.449 0 0 8 HE21 GLN 371 7.863 2 0 9 HE22 GLN 371 6.725 2 0 9 H TRP 372 7.345 0 0 12 HA TRP 372 4.888 0 0 7 HB2 TRP 372 3.321 0 0 11 HB3 TRP 372 2.763 0 0 11 HD1 TRP 372 7.177 0 0 7 HE3 TRP 372 7.113 0 0 12 HE1 TRP 372 10.324 0 0 4 HZ3 TRP 372 7.099 0 0 9 HZ2 TRP 372 7.364 0 0 4 HH2 TRP 372 7.397 0 0 5 H LEU 373 7.992 0 0 11 HA LEU 373 3.235 0 0 4 HB2 LEU 373 1.257 0 0 8 HB3 LEU 373 0.972 0 0 8 HG LEU 373 0.790 0 0 9 QD1 LEU 373 0.281 0 0 27 QD2 LEU 373 -0.640 0 0 27 H ARG 374 8.350 0 0 11 HA ARG 374 4.132 0 0 11 HB2 ARG 374 1.921 0 0 8 HB3 ARG 374 1.798 0 0 8 QG ARG 374 1.586 0 0 5 QD ARG 374 3.195 0 0 3 HA PRO 375 4.349 0 0 8 QB PRO 375 2.088 1 0 14 QG PRO 375 1.986 0 0 15 HD2 PRO 375 3.999 0 0 12 HD3 PRO 375 3.178 0 0 12 H GLU 376 9.829 0 0 10 HA GLU 376 4.193 0 0 3 QB GLU 376 1.990 0 0 6 HG2 GLU 376 2.387 0 0 8 HG3 GLU 376 2.284 0 0 8 H VAL 377 7.781 0 0 11 HA VAL 377 4.425 0 0 5 HB VAL 377 2.191 0 0 6 QG1 VAL 377 0.901 0 0 16 QG2 VAL 377 0.884 0 0 16 H ARG 378 8.027 0 0 11 HA ARG 378 4.631 0 0 6 HB2 ARG 378 1.703 0 0 15 HB3 ARG 378 1.528 0 0 15 HG2 ARG 378 1.769 0 0 10 HG3 ARG 378 1.479 0 0 10 HD2 ARG 378 3.063 0 0 9 HD3 ARG 378 2.772 0 0 9 H SER 379 8.542 0 0 7 HA SER 379 4.445 0 0 6 HB2 SER 379 4.445 0 0 9 HB3 SER 379 3.996 1 0 9 H LYS 380 9.093 2 0 12 HA LYS 380 3.790 0 0 9 HB2 LYS 380 1.873 1 0 12 HB3 LYS 380 1.498 4 0 12 HG2 LYS 380 1.622 0 0 10 HG3 LYS 380 1.168 0 0 10 QD LYS 380 1.742 5 0 9 HE2 LYS 380 3.081 5 0 8 HE3 LYS 380 2.984 1 0 8 H GLU 381 8.707 11 0 9 HA GLU 381 3.833 6 0 6 HB2 GLU 381 2.013 12 0 5 HB3 GLU 381 1.939 13 0 5 HG2 GLU 381 2.417 8 0 7 HG3 GLU 381 2.220 4 0 7 H GLN 382 7.849 9 0 9 HA GLN 382 3.952 4 0 4 QB GLN 382 1.998 1 0 7 QG GLN 382 2.445 3 0 4 H MET 383 8.241 0 0 6 HA MET 383 3.662 0 0 11 HB2 MET 383 2.220 0 0 14 HB3 MET 383 1.664 0 0 14 HG2 MET 383 2.595 0 0 15 HG3 MET 383 2.149 0 0 15 QE MET 383 1.774 0 0 16 H LEU 384 8.048 2 0 11 HA LEU 384 3.763 1 0 11 QB LEU 384 1.756 6 0 10 HG LEU 384 1.819 1 0 4 QD1 LEU 384 0.738 6 0 24 H GLU 385 7.872 7 0 6 HA GLU 385 4.073 4 0 7 QB GLU 385 2.122 4 0 8 HG2 GLU 385 2.390 7 0 3 HG3 GLU 385 2.259 3 0 3 H LEU 386 7.190 2 0 13 HA LEU 386 4.190 0 0 10 HB2 LEU 386 1.765 0 0 10 HB3 LEU 386 1.338 0 0 10 HG LEU 386 1.806 0 0 7 QD1 LEU 386 0.667 1 0 10 QD2 LEU 386 0.888 3 0 10 H LEU 387 7.569 1 0 10 HA LEU 387 4.495 0 0 7 HB2 LEU 387 2.327 1 0 15 HB3 LEU 387 1.690 0 0 15 HG LEU 387 1.809 0 0 13 QD1 LEU 387 0.738 2 0 24 QD2 LEU 387 0.999 2 0 24 H VAL 388 8.961 3 0 10 HA VAL 388 3.716 3 0 13 HB VAL 388 2.323 4 0 7 QG1 VAL 388 0.905 29 2 32 QG2 VAL 388 1.112 16 0 32 H LEU 389 8.509 5 0 11 HA LEU 389 3.935 5 0 15 HB2 LEU 389 2.266 1 0 11 HB3 LEU 389 1.333 1 0 11 HG LEU 389 1.732 0 0 7 QD1 LEU 389 0.814 5 0 25 QD2 LEU 389 0.736 8 0 25 H GLU 390 7.747 0 0 10 HA GLU 390 4.037 0 0 6 QB GLU 390 2.471 0 0 5 QG GLU 390 2.139 0 0 5 H GLN 391 7.918 0 0 9 HA GLN 391 3.969 0 0 6 QB GLN 391 1.685 0 0 13 HG2 GLN 391 1.838 1 0 12 HG3 GLN 391 1.279 0 0 12 HE21 GLN 391 6.673 1 0 8 HE22 GLN 391 6.443 1 0 8 H PHE 392 9.154 3 0 10 HA PHE 392 3.992 5 0 12 HB2 PHE 392 3.102 3 0 19 HB3 PHE 392 3.051 8 0 19 QD PHE 392 6.917 17 3 22 HZ PHE 392 6.891 14 2 12 H LEU 393 8.134 2 0 12 HA LEU 393 3.752 3 0 15 HB2 LEU 393 1.930 0 0 12 HB3 LEU 393 1.369 1 0 12 HG LEU 393 1.996 0 0 8 QD1 LEU 393 0.933 2 0 27 QD2 LEU 393 0.796 11 0 27 H GLY 394 7.775 1 0 8 HA2 GLY 394 3.757 0 0 9 HA3 GLY 394 3.788 0 0 9 H ALA 395 7.614 3 0 9 HA ALA 395 4.497 1 0 9 QB ALA 395 1.612 28 1 19 H LEU 396 6.934 6 0 10 HA LEU 396 4.066 8 0 12 HB2 LEU 396 1.544 4 0 19 HB3 LEU 396 0.918 7 1 19 HG LEU 396 1.874 5 0 9 QD1 LEU 396 0.540 14 0 38 QD2 LEU 396 -0.073 24 6 38 HA PRO 397 4.765 3 0 4 HB2 PRO 397 2.582 3 0 12 HB3 PRO 397 2.034 1 0 12 HG2 PRO 397 2.284 3 0 11 HG3 PRO 397 2.099 2 0 11 HD2 PRO 397 3.818 5 0 13 HD3 PRO 397 3.236 7 0 13 HA PRO 398 4.161 1 0 7 HB2 PRO 398 2.399 0 0 6 HB3 PRO 398 1.988 0 0 6 HG2 PRO 398 2.187 0 0 8 HG3 PRO 398 2.101 1 0 8 HD2 PRO 398 3.897 0 0 9 HD3 PRO 398 3.835 1 0 9 H GLU 399 9.547 2 0 13 HA GLU 399 4.151 1 0 3 QB GLU 399 2.045 0 0 6 QG GLU 399 2.338 2 0 12 H ILE 400 7.361 2 0 12 HA ILE 400 4.010 1 0 10 HB ILE 400 1.815 3 0 13 QG2 ILE 400 0.898 9 0 15 HG12 ILE 400 1.577 2 0 15 HG13 ILE 400 1.165 2 0 15 QD1 ILE 400 0.878 13 1 20 H GLN 401 8.498 1 0 13 HA GLN 401 3.561 3 0 11 HB2 GLN 401 2.056 1 0 13 HB3 GLN 401 1.950 0 0 13 HG2 GLN 401 2.374 2 0 16 HG3 GLN 401 2.052 0 0 16 HE21 GLN 401 7.621 1 0 9 HE22 GLN 401 6.714 0 0 9 H ALA 402 8.082 1 0 7 HA ALA 402 4.132 1 0 5 QB ALA 402 1.446 0 0 6 H ARG 403 7.356 1 0 10 HA ARG 403 4.182 1 0 6 HB2 ARG 403 1.995 0 0 12 HB3 ARG 403 1.916 0 0 12 HG2 ARG 403 1.833 0 0 12 HG3 ARG 403 1.744 0 0 12 QD ARG 403 3.244 0 0 9 H VAL 404 7.966 1 0 10 HA VAL 404 3.797 1 0 13 HB VAL 404 1.965 1 0 13 QQG VAL 404 0.870 9 0 39 H GLN 405 8.577 1 0 7 HA GLN 405 3.973 0 0 7 QB GLN 405 2.094 0 0 5 QG GLN 405 2.400 0 0 11 HE21 GLN 405 7.257 1 0 9 HE22 GLN 405 6.696 0 0 9 H GLY 406 8.067 0 0 5 QA GLY 406 3.951 0 0 2 H GLN 407 7.462 0 0 8 HA GLN 407 4.327 0 0 4 QB GLN 407 2.299 0 0 14 QG GLN 407 2.438 0 0 8 HE21 GLN 407 7.486 1 0 11 HE22 GLN 407 6.899 0 0 11 H ARG 408 8.017 0 0 6 HA ARG 408 4.315 0 0 8 HB2 ARG 408 1.764 0 0 6 HB3 ARG 408 1.710 0 0 6 QG ARG 408 1.528 0 0 5 HD2 ARG 408 3.271 0 0 5 HD3 ARG 408 3.145 0 0 5 HA PRO 409 4.462 1 0 5 HB2 PRO 409 1.990 2 0 17 HB3 PRO 409 1.886 0 0 17 HG2 PRO 409 2.105 0 0 16 HG3 PRO 409 1.749 1 0 16 HD2 PRO 409 3.661 0 0 13 HD3 PRO 409 3.599 0 0 13 H GLY 410 8.920 1 0 11 HA2 GLY 410 3.819 1 0 5 HA3 GLY 410 4.280 0 0 5 H SER 411 7.454 3 0 14 HA SER 411 5.020 1 0 10 HB2 SER 411 4.309 2 0 9 HB3 SER 411 3.993 4 0 9 HA PRO 412 3.979 11 0 11 HB2 PRO 412 2.097 12 1 20 HB3 PRO 412 1.908 8 1 20 HG2 PRO 412 2.536 13 1 12 HG3 PRO 412 1.822 12 1 12 HD2 PRO 412 4.133 5 0 17 HD3 PRO 412 3.806 3 0 17 H GLU 413 8.930 15 1 14 HA GLU 413 3.798 25 0 9 HB2 GLU 413 2.016 11 0 15 HB3 GLU 413 1.918 13 0 15 HG2 GLU 413 2.465 10 2 12 HG3 GLU 413 2.224 8 1 12 H GLU 414 7.829 7 0 10 HA GLU 414 4.087 8 0 7 QB GLU 414 2.113 4 0 11 HG2 GLU 414 2.390 3 0 6 HG3 GLU 414 2.270 3 0 6 H ALA 415 7.947 8 0 10 HA ALA 415 3.936 6 0 12 QB ALA 415 1.405 12 0 20 H ALA 416 8.507 20 0 7 HA ALA 416 3.924 14 1 10 QB ALA 416 1.247 22 5 18 H ALA 417 7.760 15 1 7 HA ALA 417 4.241 10 0 5 QB ALA 417 1.522 12 0 8 H LEU 418 7.833 3 0 10 HA LEU 418 4.192 1 0 7 HB2 LEU 418 2.120 0 0 17 HB3 LEU 418 1.466 0 0 17 HG LEU 418 1.934 2 0 9 QD1 LEU 418 0.930 4 0 24 QD2 LEU 418 0.913 4 0 24 H VAL 419 7.903 6 0 11 HA VAL 419 3.487 4 0 12 HB VAL 419 2.270 2 0 10 QG1 VAL 419 1.094 10 0 27 QG2 VAL 419 0.982 16 0 27 H ASP 420 8.391 5 0 8 HA ASP 420 4.562 2 0 12 HB2 ASP 420 2.804 5 0 8 HB3 ASP 420 2.719 5 0 8 H GLY 421 7.966 6 0 6 QA GLY 421 3.976 6 0 2 H LEU 422 7.645 4 0 9 HA LEU 422 4.310 0 0 7 HB2 LEU 422 1.848 2 0 12 HB3 LEU 422 1.569 2 0 12 HG LEU 422 1.934 5 0 6 QD1 LEU 422 0.867 3 0 23 QD2 LEU 422 0.866 5 0 23 H ARG 423 7.804 4 0 7 HA ARG 423 4.326 1 0 6 QB ARG 423 1.973 2 0 8 HG2 ARG 423 1.822 5 0 8 HG3 ARG 423 1.753 2 0 8 QD ARG 423 3.322 6 1 9 H ARG 424 8.002 1 0 7 HA ARG 424 4.366 1 0 5 HB2 ARG 424 1.897 0 0 5 HB3 ARG 424 1.799 0 0 5 QG ARG 424 1.680 1 0 4 QD ARG 424 3.221 1 0 3 H GLU 425 8.249 0 0 5 HA GLU 425 4.588 1 0 6 HB2 GLU 425 2.058 1 0 4 HB3 GLU 425 1.935 2 0 4 QG GLU 425 2.304 1 0 5 HA PRO 426 4.437 1 0 4 HB2 PRO 426 2.312 0 0 6 HB3 PRO 426 1.981 1 0 6 QG PRO 426 2.067 1 0 6 HD2 PRO 426 3.822 1 0 6 HD3 PRO 426 3.732 0 0 6 H GLY 427 8.491 0 0 5 QA GLY 427 3.967 0 0 2 H GLY 428 7.940 1 0 2 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 : 4543 unassigned : 745 in n15no.peaks : 181 in c13no.peaks : 379 in c13ar.peaks : 81 in fc12no.peaks : 104 with diagonal assignment : 501 Cross peaks: with off-diagonal assignment : 4042 with unique assignment : 3448 with short-range assignment |i-j|<=1: 2779 with medium-range assignment 1<|i-j|<5 : 629 with long-range assignment |i-j|>=5: 634 Comparison with reference assignment: Cross peaks with reference assignment : 635 with identical reference assignment : 538 with compatible reference assignment : 627 with incompatible reference assignment : 7 with additional reference assignment : 2 with additional assignment : 3408