Peak 2 from n15no.peaks (10.32, 10.32, 129.30 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE1 TRP 72 + HE1 TRP 72 OK 100 100 - 100 Peak 3 from n15no.peaks (7.72, 7.72, 126.92 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H HIS 51 + H HIS 51 OK 100 100 - 100 Peak 4 from n15no.peaks (8.30, 8.30, 125.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H TYR 52 + H TYR 52 OK 100 100 - 100 Peak 5 from n15no.peaks (8.43, 8.43, 123.79 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H ARG 44 + H ARG 44 OK 100 100 - 100 H GLU 54 + H GLU 54 OK 75 75 - 100 Peak 6 from n15no.peaks (8.96, 8.96, 123.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H VAL 88 + H VAL 88 OK 100 100 - 100 Peak 7 from n15no.peaks (8.25, 8.25, 123.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 125 + H GLU 125 OK 100 100 - 100 Peak 8 from n15no.peaks (6.89, 6.89, 122.73 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H PHE 50 + H PHE 50 OK 100 100 - 100 Peak 9 from n15no.peaks (8.03, 8.03, 122.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 78 + H ARG 78 OK 100 100 - 100 Peak 10 from n15no.peaks (8.58, 8.58, 122.04 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 60 + H GLU 60 OK 100 100 - 100 Peak 12 from n15no.peaks (7.95, 7.95, 121.30 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 115 + H ALA 115 OK 100 100 - 100 Peak 13 from n15no.peaks (7.79, 7.79, 121.29 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 61 + H ALA 61 OK 100 100 - 100 Peak 14 from n15no.peaks (7.73, 7.73, 121.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 63 + H ALA 63 OK 100 100 - 100 Peak 15 from n15no.peaks (7.88, 7.88, 121.03 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 42 + H ALA 42 OK 100 100 - 100 Peak 16 from n15no.peaks (8.00, 8.00, 120.99 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 124 + H ARG 124 OK 100 100 - 100 Peak 18 from n15no.peaks (7.83, 7.83, 120.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 114 + H GLU 114 OK 100 100 - 100 Peak 19 from n15no.peaks (7.64, 7.64, 120.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 122 + H LEU 122 OK 100 100 - 100 Peak 20 from n15no.peaks (8.59, 8.59, 120.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H CYS 69 + H CYS 69 OK 100 100 - 100 Peak 21 from n15no.peaks (8.63, 8.63, 120.45 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 65 + H LEU 65 OK 100 100 - 100 Peak 22 from n15no.peaks (7.86, 7.86, 120.30 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 43 + H ALA 43 OK 100 100 - 100 Peak 23 from n15no.peaks (9.15, 9.15, 120.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H PHE 92 + H PHE 92 OK 100 100 - 100 Peak 24 from n15no.peaks (8.39, 8.39, 120.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ASP 120 + H ASP 120 OK 100 100 - 100 Peak 25 from n15no.peaks (7.76, 7.76, 120.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 117 + H ALA 117 OK 100 100 - 100 Peak 26 from n15no.peaks (8.40, 8.40, 119.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 55 + H ALA 55 OK 100 100 - 100 Peak 27 from n15no.peaks (7.39, 7.39, 119.79 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 67 + H GLU 67 OK 100 100 - 100 Peak 28 from n15no.peaks (8.51, 8.51, 119.75 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H ALA 116 + H ALA 116 OK 100 100 - 100 H LEU 68 + H LEU 68 OK 70 70 - 100 Peak 29 from n15no.peaks (7.80, 7.80, 119.44 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H ARG 123 + H ARG 123 OK 100 100 - 100 H LEU 118 + H LEU 118 OK 22 22 - 100 Peak 30 from n15no.peaks (7.90, 7.90, 119.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H VAL 119 + H VAL 119 OK 100 100 - 100 Peak 31 from n15no.peaks (8.68, 8.68, 119.18 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 66 + H ARG 66 OK 100 100 - 100 Peak 32 from n15no.peaks (6.93, 6.93, 119.17 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 96 + H LEU 96 OK 100 100 - 100 Peak 33 from n15no.peaks (9.83, 9.83, 119.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 76 + H GLU 76 OK 100 100 - 100 Peak 34 from n15no.peaks (7.92, 7.92, 119.05 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 91 + H GLN 91 OK 100 100 - 100 Peak 35 from n15no.peaks (8.24, 8.24, 119.02 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H MET 83 + H MET 83 OK 100 100 - 100 Peak 36 from n15no.peaks (8.58, 8.58, 118.94 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 105 + H GLN 105 OK 100 100 - 100 Peak 37 from n15no.peaks (8.31, 8.31, 118.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 71 + H GLN 71 OK 100 100 - 100 Peak 38 from n15no.peaks (8.05, 8.05, 118.79 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 84 + H LEU 84 OK 100 100 - 100 Peak 39 from n15no.peaks (7.19, 7.19, 118.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 86 + H LEU 86 OK 100 100 - 100 Peak 40 from n15no.peaks (7.96, 7.96, 118.73 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 70 + H ARG 70 OK 100 100 - 100 Peak 41 from n15no.peaks (7.85, 7.85, 118.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 82 + H GLN 82 OK 100 100 - 100 Peak 42 from n15no.peaks (8.08, 8.08, 118.45 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 102 + H ALA 102 OK 100 100 - 100 Peak 43 from n15no.peaks (7.65, 7.65, 118.26 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H PHE 47 + H PHE 47 OK 100 100 - 100 Peak 44 from n15no.peaks (7.46, 7.46, 118.05 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 107 + H GLN 107 OK 100 100 - 100 Peak 45 from n15no.peaks (7.54, 7.54, 118.02 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 46 + H ARG 46 OK 100 100 - 100 Peak 46 from n15no.peaks (8.49, 8.49, 118.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 59 + H GLN 59 OK 100 100 - 100 Peak 47 from n15no.peaks (7.97, 7.97, 117.89 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H VAL 104 + H VAL 104 OK 100 100 - 100 H GLU 41 + H GLU 41 OK 85 85 - 100 Peak 48 from n15no.peaks (8.11, 8.11, 117.62 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 45 + H LEU 45 OK 100 100 - 100 Peak 49 from n15no.peaks (7.87, 7.87, 117.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 85 + H GLU 85 OK 100 100 - 100 Peak 50 from n15no.peaks (9.55, 9.55, 117.56 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 99 + H GLU 99 OK 100 100 - 100 Peak 51 from n15no.peaks (8.93, 8.93, 117.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 113 + H GLU 113 OK 100 100 - 100 Peak 52 from n15no.peaks (7.36, 7.36, 117.12 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * H ARG 103 + H ARG 103 OK 100 100 - 100 H ILE 100 + H ILE 100 OK 98 98 - 100 H TRP 72 + H TRP 72 OK 89 89 - 100 Peak 53 from n15no.peaks (8.71, 8.71, 116.92 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 81 + H GLU 81 OK 100 100 - 100 Peak 54 from n15no.peaks (8.12, 8.12, 116.72 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 62 + H LEU 62 OK 100 100 - 100 Peak 55 from n15no.peaks (7.75, 7.75, 116.53 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 90 + H GLU 90 OK 100 100 - 100 Peak 56 from n15no.peaks (8.02, 8.02, 116.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 108 + H ARG 108 OK 100 100 - 100 Peak 57 from n15no.peaks (7.95, 7.94, 115.44 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * H GLY 128 + H GLY 128 OK 99 99 - 100 Peak 58 from n15no.peaks (8.54, 8.54, 115.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H SER 79 + H SER 79 OK 100 100 - 100 Peak 59 from n15no.peaks (8.03, 8.03, 115.23 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H CYS 49 + H CYS 49 OK 100 100 - 100 Peak 60 from n15no.peaks (8.13, 8.13, 115.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 93 + H LEU 93 OK 100 100 - 100 Peak 61 from n15no.peaks (7.99, 7.99, 115.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 73 + H LEU 73 OK 100 100 - 100 Peak 62 from n15no.peaks (7.78, 7.78, 114.15 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H VAL 77 + H VAL 77 OK 100 100 - 100 Peak 63 from n15no.peaks (8.35, 8.35, 112.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 74 + H ARG 74 OK 100 100 - 100 Peak 64 from n15no.peaks (7.62, 7.62, 112.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 101 + HE21 GLN 101 OK 100 100 - 100 Peak 65 from n15no.peaks (6.71, 6.71, 112.45 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 101 + HE22 GLN 101 OK 100 100 - 100 Peak 66 from n15no.peaks (7.49, 7.49, 112.33 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 107 + HE21 GLN 107 OK 100 100 - 100 Peak 67 from n15no.peaks (6.90, 6.90, 112.33 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 107 + HE22 GLN 107 OK 100 100 - 100 Peak 68 from n15no.peaks (8.37, 8.37, 112.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 48 + H ARG 48 OK 100 100 - 100 Peak 69 from n15no.peaks (7.62, 7.62, 111.94 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 59 + HE21 GLN 59 OK 100 100 - 100 Peak 70 from n15no.peaks (6.91, 6.91, 111.94 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 59 + HE22 GLN 59 OK 100 100 - 100 Peak 71 from n15no.peaks (7.86, 7.86, 111.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 71 + HE21 GLN 71 OK 100 100 - 100 Peak 72 from n15no.peaks (6.72, 6.72, 111.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 71 + HE22 GLN 71 OK 100 100 - 100 Peak 73 from n15no.peaks (7.45, 7.45, 111.47 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H SER 111 + H SER 111 OK 100 100 - 100 Peak 74 from n15no.peaks (7.65, 7.65, 110.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 64 + HE21 GLN 64 OK 100 100 - 100 Peak 75 from n15no.peaks (6.87, 6.87, 110.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 64 + HE22 GLN 64 OK 100 100 - 100 Peak 76 from n15no.peaks (7.26, 7.26, 110.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 105 + HE21 GLN 105 OK 100 100 - 100 Peak 77 from n15no.peaks (6.70, 6.70, 110.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 105 + HE22 GLN 105 OK 100 100 - 100 Peak 78 from n15no.peaks (7.72, 7.72, 110.06 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H THR 56 + H THR 56 OK 100 100 - 100 Peak 79 from n15no.peaks (8.49, 8.49, 109.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 127 + H GLY 127 OK 100 100 - 100 Peak 80 from n15no.peaks (8.58, 8.58, 109.53 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 39 + H GLY 39 OK 100 100 - 100 Peak 81 from n15no.peaks (7.62, 7.62, 108.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 57 + H GLY 57 OK 100 100 - 100 Peak 82 from n15no.peaks (8.92, 8.92, 107.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 110 + H GLY 110 OK 100 100 - 100 Peak 83 from n15no.peaks (7.97, 7.97, 105.36 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 121 + H GLY 121 OK 100 100 - 100 Peak 84 from n15no.peaks (7.78, 7.78, 104.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 94 + H GLY 94 OK 100 100 - 100 Peak 85 from n15no.peaks (9.09, 9.09, 119.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LYS 80 + H LYS 80 OK 100 100 - 100 Peak 87 from n15no.peaks (8.45, 8.45, 126.41 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 53 + H GLU 53 OK 100 100 - 100 Peak 89 from n15no.peaks (6.67, 6.67, 114.91 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 91 + HE21 GLN 91 OK 100 100 - 100 Peak 90 from n15no.peaks (8.07, 8.07, 106.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 106 + H GLY 106 OK 100 100 - 100 Peak 93 from n15no.peaks (8.50, 8.50, 120.82 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H GLN 101 + H GLN 101 OK 100 100 - 100 H LEU 89 + H LEU 89 OK 81 81 - 100 Peak 94 from n15no.peaks (8.51, 8.51, 120.96 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H LEU 89 + H LEU 89 OK 100 100 - 100 H GLN 101 + H GLN 101 OK 81 81 - 100 Peak 95 from n15no.peaks (7.61, 7.61, 121.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 95 + H ALA 95 OK 100 100 - 100 Peak 96 from n15no.peaks (7.57, 7.57, 121.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 87 + H LEU 87 OK 100 100 - 100 Peak 97 from n15no.peaks (7.83, 7.83, 119.62 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H LEU 118 + H LEU 118 OK 100 100 - 100 H ARG 123 + H ARG 123 OK 22 22 - 100 Peak 98 from n15no.peaks (7.96, 7.96, 118.08 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H GLU 41 + H GLU 41 OK 100 100 - 100 H VAL 104 + H VAL 104 OK 85 85 - 100 Peak 99 from n15no.peaks (8.13, 8.13, 118.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 64 + H GLN 64 OK 100 100 - 100 Peak 100 from n15no.peaks (6.44, 6.44, 114.91 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 91 + HE22 GLN 91 OK 100 100 - 100 Peak 102 from n15no.peaks (8.44, 8.44, 123.96 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H GLU 54 + H GLU 54 OK 100 100 - 100 H ARG 44 + H ARG 44 OK 75 75 - 100 Peak 103 from n15no.peaks (8.51, 8.51, 119.52 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H LEU 68 + H LEU 68 OK 100 100 - 100 H ALA 116 + H ALA 116 OK 70 70 - 100 Peak 104 from n15no.peaks (7.34, 7.34, 117.18 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * H TRP 72 + H TRP 72 OK 100 100 - 100 H ARG 103 + H ARG 103 OK 89 89 - 100 H ILE 100 + H ILE 100 OK 77 77 - 100 Peak 105 from n15no.peaks (7.36, 7.36, 117.18 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * H ILE 100 + H ILE 100 OK 100 100 - 100 H ARG 103 + H ARG 103 OK 98 98 - 100 H TRP 72 + H TRP 72 OK 77 77 - 100 Peak 106 from n15no.peaks (-0.64, 7.99, 115.01 ppm; 4.22 A increased from 3.75 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + H LEU 73 OK 100 100 100 100 4.0-4.2 1789=86, 2.1/1928=85, 1783/3.0=77, 2.1/1936=73...(24) 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 4 assignments used, quality = 0.97: HA ARG 66 + H GLU 67 OK 97 97 100 100 3.4-3.6 3.6=100 HA LEU 62 - H GLU 67 far 0 60 0 - 6.1-6.4 HA GLU 81 - H GLU 67 far 0 76 0 - 7.3-9.5 HA LYS 80 - H GLU 67 far 0 83 0 - 8.8-9.9 Violated in 0 structures by 0.00 A. Peak 113 from n15no.peaks (4.53, 8.58, 109.53 ppm; 3.80 A): 1 out of 1 assignment used, quality = 0.97: HA PRO 38 + H GLY 39 OK 97 97 100 100 2.6-3.6 3.5=100 Violated in 0 structures by 0.00 A. Peak 114 from n15no.peaks (4.75, 8.58, 109.53 ppm; 3.78 A): 0 out of 0 assignments used, quality = 0.00: Peak 118 from n15no.peaks (4.48, 7.96, 118.08 ppm; 3.53 A): 1 out of 2 assignments used, quality = 0.96: HA GLU 41 + H GLU 41 OK 96 96 100 100 2.8-2.9 3.0=100 HA PRO 109 - H VAL 104 far 0 72 0 - 9.5-10.0 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 3.5-3.5 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 2.4-2.6 123=91, 716/2.9=60, 160/129=32, 579/4.7=29...(13) Violated in 0 structures by 0.00 A. Peak 122 from n15no.peaks (8.12, 8.43, 123.79 ppm; 3.89 A): 1 out of 2 assignments used, quality = 0.93: H LEU 45 + H ARG 44 OK 93 93 100 100 2.6-2.9 124=91, 4.6/710=40, 4.6/708=38, 125/127=34...(20) H LEU 62 - H GLU 54 far 0 81 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 123 from n15no.peaks (7.86, 8.43, 123.79 ppm; 3.58 A): 1 out of 3 assignments used, quality = 0.99: H ALA 43 + H ARG 44 OK 99 99 100 99 2.4-2.6 121=91, 1654/3.5=56, 129/128=30, 4.7/579=25...(14) H ALA 42 - H ARG 44 far 0 97 0 - 3.8-4.2 HE21 GLN 71 - H ARG 44 far 0 100 0 - 7.2-9.6 Violated in 0 structures by 0.00 A. Peak 124 from n15no.peaks (8.44, 8.11, 117.62 ppm; 3.69 A): 1 out of 1 assignment used, quality = 0.98: H ARG 44 + H LEU 45 OK 98 98 100 100 2.6-2.9 122=78, 715/4.6=37, 160/130=33, 708/4.6=33...(20) Violated in 0 structures by 0.00 A. Peak 125 from n15no.peaks (7.55, 8.11, 117.62 ppm; 3.57 A): 1 out of 1 assignment used, quality = 0.99: H ARG 46 + H LEU 45 OK 99 99 100 100 2.5-2.9 126=98, 665/685=46, 664/684=39, 667/687=37...(15) 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 99 100 100 100 2.5-2.9 125=86, 685/665=42, 684/664=35, 687/667=34...(15) Violated in 0 structures by 0.00 A. Peak 127 from n15no.peaks (8.41, 7.54, 118.02 ppm; 4.70 A increased from 4.42 A): 1 out of 1 assignment used, quality = 0.92: H ARG 44 + H ARG 46 OK 92 92 100 100 3.9-4.5 3.6/1576=69, 4.6/126=61, 2.9/663=60, 3.5/1653=35...(16) 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 1 assignment used, quality = 0.90: HA GLU 41 + H ARG 44 OK 90 99 100 91 3.1-3.6 3.6/579=42, 129/123=42, 130/124=40, 52/647=28...(7) 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 = 0.89: HA GLU 41 + H ALA 43 OK 89 92 100 97 4.0-4.6 160/121=69, 5.0/698=56, 5.3/740=43, 6.9=30...(6) Violated in 1 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 = 0.88: HA GLU 41 + H LEU 45 OK 88 100 100 88 3.7-4.5 160/124=70, 5.4/680=33, 650/7.0=25, 129/7.9=18 Violated in 0 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 3.8-4.1 4.5=84, 2.4/674=81, 2.4/675=80, 101/3.0=75...(12) Violated in 0 structures by 0.00 A. Peak 132 from n15no.peaks (8.38, 7.65, 118.26 ppm; 3.79 A): 1 out of 1 assignment used, quality = 0.98: H ARG 48 + H PHE 47 OK 98 99 100 100 2.4-2.9 136=91, 743/675=39, 742/674=39, 322/131=32...(12) Violated in 0 structures by 0.00 A. Peak 133 from n15no.peaks (4.42, 7.65, 118.26 ppm; 3.94 A): 1 out of 1 assignment used, quality = 0.98: HA PHE 47 + H PHE 47 OK 98 98 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 134 from n15no.peaks (4.05, 8.44, 123.96 ppm; 3.94 A): 1 out of 5 assignments used, quality = 0.80: HA ALA 43 + H ARG 44 OK 80 80 100 100 3.5-3.5 3.6=100 HA ALA 42 - H ARG 44 far 0 80 0 - 4.1-4.7 HA LEU 68 - H ARG 44 far 0 72 0 - 6.1-8.0 HA LEU 96 - H GLU 54 far 0 95 0 - 6.6-7.6 HA3 GLY 39 - H ARG 44 far 0 78 0 - 6.7-7.8 Violated in 0 structures by 0.00 A. Peak 135 from n15no.peaks (8.04, 8.37, 112.28 ppm; 3.69 A): 1 out of 1 assignment used, quality = 0.95: H CYS 49 + H ARG 48 OK 95 96 100 100 2.2-2.6 138=96, 762/3.2=49, 4.3/747=36, 759/1958=25...(13) Violated in 0 structures by 0.00 A. Peak 136 from n15no.peaks (7.65, 8.37, 112.28 ppm; 3.89 A): 1 out of 1 assignment used, quality = 1.00: H PHE 47 + H ARG 48 OK 100 100 100 100 2.4-2.9 132=99, 675/743=42, 674/742=42, 676/745=34...(12) 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 2.6-3.5 322=80, 2.4/742=77, 2.4/743=76, 101/3.6=73...(11) Violated in 0 structures by 0.00 A. Peak 138 from n15no.peaks (8.37, 8.03, 115.23 ppm; 3.44 A): 1 out of 1 assignment used, quality = 0.98: H ARG 48 + H CYS 49 OK 98 100 100 98 2.2-2.6 135=77, 3.2/762=44, 747/4.3=31, 1958/759=22...(13) 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 1 assignment used, quality = 1.00: H PHE 50 + H CYS 49 OK 100 100 100 100 2.2-2.6 141=100, 773/760=31, 770/3.6=30, 4.7/761=30...(11) 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 1 assignment used, quality = 1.00: H HIS 51 + H PHE 50 OK 100 100 100 100 4.6-4.6 4.6=100 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 2.2-2.6 139=98, 760/773=31, 3.6/770=29, 761/4.7=29...(11) 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 = 0.97: QD PHE 50 + H HIS 51 OK 97 97 100 100 3.0-3.3 75=92, 81/796=71, 2.5/781=57, 2.2/76=47...(11) HD2 HIS 51 - H HIS 51 far 0 100 0 - 5.1-5.3 QE PHE 92 - H HIS 51 far 0 92 0 - 8.6-9.4 Violated in 0 structures by 0.00 A. Peak 143 from n15no.peaks (6.89, 7.72, 126.92 ppm; 4.75 A increased from 4.23 A): 1 out of 3 assignments used, quality = 1.00: H PHE 50 + H HIS 51 OK 100 100 100 100 4.6-4.6 4.6=100 QD PHE 92 - H HIS 51 far 0 71 0 - 7.6-8.4 HE22 GLN 64 - H HIS 51 far 0 78 0 - 8.2-9.9 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 3.3-3.5 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 2.9=100 Violated in 0 structures by 0.00 A. Peak 147 from n15no.peaks (4.31, 8.37, 112.28 ppm; 4.69 A): 0 out of 0 assignments used, quality = 0.00: Peak 148 from n15no.peaks (7.73, 8.30, 125.12 ppm; 4.73 A): 1 out of 2 assignments used, quality = 1.00: H HIS 51 + H TYR 52 OK 100 100 100 100 4.4-4.5 4.6=100 H THR 56 - H TYR 52 far 0 95 0 - 9.0-9.1 Violated in 0 structures by 0.00 A. Peak 149 from n15no.peaks (6.83, 8.30, 125.12 ppm; 4.41 A increased from 4.15 A): 1 out of 1 assignment used, quality = 0.92: QD TYR 52 + H TYR 52 OK 92 92 100 100 3.8-4.2 2.1/791=94, 4.6=90, 41/3.0=81, 61/4.6=49...(14) 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 1 assignment used, quality = 0.99: QD TYR 52 + H GLU 53 OK 99 99 100 100 2.3-3.4 61=98, 41/2073=83, 2088/2093=51, 244/1672=47...(12) Violated in 0 structures by 0.00 A. Peak 151 from n15no.peaks (4.73, 8.30, 125.12 ppm; 3.17 A): 1 out of 1 assignment used, quality = 0.95: HA HIS 51 + H TYR 52 OK 95 100 100 95 2.2-2.2 3.6=70, 3.0/790=39, 1718/1727=34, 3.0/2054=32...(8) Violated in 0 structures by 0.00 A. Peak 152 from n15no.peaks (7.04, 8.30, 125.12 ppm; 4.75 A): 2 out of 3 assignments used, quality = 1.00: HD2 HIS 51 + H TYR 52 OK 100 100 100 100 3.5-3.7 4.0/790=67, 4.8/151=63, 4.0/2054=60, 69/3.0=60...(10) QD PHE 50 + H TYR 52 OK 92 92 100 100 4.0-4.7 1722/1727=73, 2070/3.0=67, 142/4.6=57, ~72=53...(14) QE PHE 92 - H TYR 52 far 0 97 0 - 6.0-7.0 Violated in 0 structures by 0.00 A. Peak 153 from n15no.peaks (7.72, 8.40, 119.93 ppm; 3.86 A): 1 out of 2 assignments used, quality = 1.00: H THR 56 + H ALA 55 OK 100 100 100 100 2.5-2.7 154=96, 1707/2.9=66, 4.0/812=38, 813/3.6=37...(10) H HIS 51 - H ALA 55 far 0 100 0 - 9.9-10.6 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 1 assignment used, quality = 1.00: H ALA 55 + H THR 56 OK 100 100 100 100 2.5-2.7 153=100, 2.9/1707=67, 812/4.0=39, 3.6/813=38...(10) 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 3 assignments used, quality = 0.97: HB THR 56 + H THR 56 OK 93 97 100 95 2.6-2.8 110/3.0=52, 2.1/818=44, 2119=44, 2103/814=23...(9) HA THR 56 + H THR 56 OK 65 65 100 100 2.9-2.9 3.0=100 HA ALA 55 - H THR 56 far 0 100 0 - 3.5-3.5 Violated in 0 structures by 0.00 A. Peak 156 from n15no.peaks (4.26, 8.40, 119.93 ppm; 3.36 A): 2 out of 4 assignments used, quality = 0.93: HA ALA 55 + H ALA 55 OK 89 89 100 100 2.8-2.8 3.0=100 HA GLU 53 + H ALA 55 OK 35 60 65 90 3.4-3.5 3905=52, 3.0/810=33, 2182/3.6=29, 721/4.7=26...(7) HB THR 56 - H ALA 55 far 0 63 0 - 4.9-5.1 HA THR 56 - H ALA 55 far 0 98 0 - 5.1-5.3 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: HA2 GLY 57 + H GLY 57 OK 92 92 100 100 2.4-2.4 2.9=100 HA PRO 126 - H GLY 57 far 0 100 0 - 5.6-18.0 Violated in 0 structures by 0.00 A. Peak 159 from n15no.peaks (8.44, 7.62, 108.98 ppm; 4.79 A): 2 out of 2 assignments used, quality = 1.00: H GLU 54 + H GLY 57 OK 99 100 100 99 4.6-4.7 3.0/821=81, 3.2/822=67, 4.4/825=44, 5.7/826=40...(7) H GLU 53 + H GLY 57 OK 48 98 50 97 4.7-5.0 1775/827=56, 5.5/822=42, 6.0/821=40, 2093/823=30...(9) 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 1 assignment used, quality = 0.70: HA GLU 41 + H ARG 44 OK 70 79 100 89 3.1-3.6 3.6/579=44, 129/121=38, 130/124=36, 52/54=25...(7) Violated in 0 structures by 0.00 A. Peak 161 from n15no.peaks (8.13, 8.49, 118.12 ppm; 5.35 A increased from 4.76 A): 1 out of 2 assignments used, quality = 0.97: H LEU 62 + H GLN 59 OK 97 97 100 100 4.8-5.2 877/2.9=89, 173/162=77, 875/3.6=69, 2214/3.3=66...(11) H GLN 64 - H GLN 59 far 0 100 0 - 8.3-8.5 Violated in 0 structures by 0.00 A. Peak 162 from n15no.peaks (7.80, 8.49, 118.12 ppm; 4.49 A increased from 4.23 A): 1 out of 2 assignments used, quality = 0.95: H ALA 61 + H GLN 59 OK 95 98 98 99 4.1-4.5 172/4.6=60, 872/3.6=58, 173/161=45, 2213/837=45...(15) H ARG 123 - H GLN 59 far 0 99 0 - 9.5-10.3 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 4 assignments used, quality = 0.98: HE21 GLN 59 + H GLN 59 OK 98 98 100 100 3.1-3.7 165=98, 1.7/164=77, 4.0/837=76, 3.5/835=64...(15) H GLY 57 - H GLN 59 far 0 97 0 - 6.0-6.2 HE21 GLN 64 - H GLN 59 far 0 71 0 - 8.7-9.1 H LEU 122 - H GLN 59 far 0 87 0 - 9.9-10.6 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 2 assignments used, quality = 0.97: HE22 GLN 59 + H GLN 59 OK 97 97 100 100 3.0-4.3 1.7/165=88, 4.0/837=78, 867/2.9=66, 3.5/835=66...(16) QD PHE 92 - H GLN 59 far 0 99 0 - 6.3-7.0 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 3 assignments used, quality = 1.00: H GLN 59 + HE21 GLN 59 OK 100 100 100 100 3.1-3.7 163=78, 837/4.0=68, 164/1.7=66, 2219/3.5=57...(15) H ALA 116 - HE21 GLN 59 far 0 97 0 - 5.4-6.2 H GLY 127 - HE21 GLN 59 far 0 100 0 - 7.7-18.2 Violated in 0 structures by 0.00 A. Peak 166 from n15no.peaks (7.62, 6.91, 111.94 ppm; 2.40 A): 1 out of 3 assignments used, quality = 1.00: HE21 GLN 59 + HE22 GLN 59 OK 100 100 100 100 1.7-1.7 1.7=100 H LEU 122 - HE22 GLN 59 far 0 71 0 - 8.5-9.5 H GLY 57 - HE22 GLN 59 far 0 100 0 - 9.0-9.9 Violated in 0 structures by 0.00 A. Peak 167 from n15no.peaks (8.50, 6.91, 111.94 ppm; 4.45 A): 2 out of 3 assignments used, quality = 1.00: H GLN 59 + HE22 GLN 59 OK 100 100 100 100 3.0-4.3 165/1.7=82, 164=82, 837/4.0=72, 2.9/867=61...(16) H ALA 116 + HE22 GLN 59 OK 48 97 50 100 4.1-5.2 2.9/856=75, ~850=52, ~1658=47, 978/857=40...(14) H GLY 127 - HE22 GLN 59 far 0 100 0 - 9.4-19.9 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 2 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 - 7.7-8.4 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 3.6-3.6 3.6=100 HA GLU 125 - H GLN 59 far 0 83 0 - 9.3-16.7 Violated in 0 structures by 0.00 A. Peak 170 from n15no.peaks (4.44, 8.49, 118.12 ppm; 4.54 A): 1 out of 2 assignments used, quality = 0.92: HA2 GLY 57 + H GLN 59 OK 92 92 100 100 4.4-4.5 1.8/831=88, 3.7/832=63, 3.7/834=63, 2130=50...(7) HA PRO 126 - H GLN 59 far 0 100 0 - 7.5-19.0 Violated in 0 structures by 0.00 A. Peak 171 from n15no.peaks (8.11, 8.58, 122.04 ppm; 4.65 A increased from 4.38 A): 1 out of 2 assignments used, quality = 0.95: H LEU 62 + H GLU 60 OK 95 95 100 100 4.1-4.6 175=93, 177/172=81, 877/3.6=66, 882/1671=58...(15) H GLN 64 - H GLU 60 far 0 78 0 - 6.4-6.6 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 1 assignment used, quality = 0.98: H ALA 61 + H GLU 60 OK 98 99 100 99 2.6-2.8 174=87, 891/2250=37, 4.2/862=34, 2.9/1671=28...(13) 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 2 assignments used, quality = 1.00: H LEU 62 + H ALA 61 OK 100 100 100 100 2.6-3.0 177=100, 882/2.9=55, 175/172=29, 875/872=22...(18) H GLN 64 - H ALA 61 far 0 100 0 - 4.9-5.1 Violated in 0 structures by 0.00 A. Peak 174 from n15no.peaks (8.58, 7.79, 121.29 ppm; 3.31 A): 1 out of 1 assignment used, quality = 1.00: H GLU 60 + H ALA 61 OK 100 100 100 100 2.6-2.8 172=99, 2250/891=42, 862/4.2=37, 1671/2.9=32...(14) Violated in 0 structures by 0.00 A. Peak 175 from n15no.peaks (8.59, 8.12, 116.72 ppm; 4.63 A increased from 4.12 A): 1 out of 1 assignment used, quality = 0.98: H GLU 60 + H LEU 62 OK 98 98 100 100 4.1-4.6 171=91, 172/177=84, 3.6/877=70, 1671/882=65...(15) 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 4 assignments used, quality = 0.97: H ALA 63 + H LEU 62 OK 97 100 100 97 2.6-2.9 179=46, 899/883=43, 901/885=34, 905/889=26...(15) H ALA 117 - H LEU 62 far 0 60 0 - 8.7-9.4 H THR 56 - H LEU 62 far 0 92 0 - 8.8-9.5 H HIS 51 - H LEU 62 far 0 99 0 - 9.4-9.9 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 1 assignment used, quality = 0.99: H ALA 61 + H LEU 62 OK 99 100 100 99 2.6-3.0 173=84, 2.9/882=49, 172/175=25, 872/875=19...(18) Violated in 0 structures by 0.00 A. Peak 178 from n15no.peaks (7.80, 7.73, 121.10 ppm; 3.31 A): 0 out of 1 assignment used, quality = 0.00: H ALA 61 + H ALA 63 far 0 99 0 - 4.2-4.5 Violated in 20 structures by 1.04 A. Peak 179 from n15no.peaks (8.12, 7.73, 121.10 ppm; 2.83 A): 2 out of 2 assignments used, quality = 0.99: H GLN 64 + H ALA 63 OK 93 99 100 94 2.5-2.8 180=69, 911/900=43, 201/202=18, 907/895=18...(14) H LEU 62 + H ALA 63 OK 80 100 83 97 2.6-2.9 176=72, 883/899=34, 885/901=27, 889/905=20...(15) 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 2 assignments used, quality = 0.94: H ALA 63 + H GLN 64 OK 94 99 100 95 2.5-2.8 900/911=54, 179=53, 202/201=28, 895/907=24...(14) H HIS 51 - H GLN 64 far 0 97 0 - 8.9-9.5 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, 931/909=35, 2352/908=29, 2348/910=28...(17) H ARG 66 - H GLN 64 far 0 65 0 - 3.9-4.3 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 1 assignment used, quality = 1.00: HE22 GLN 64 + HE21 GLN 64 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 183 from n15no.peaks (7.66, 6.87, 110.81 ppm; 2.40 A): 1 out of 1 assignment used, quality = 0.99: HE21 GLN 64 + HE22 GLN 64 OK 99 99 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 184 from n15no.peaks (4.28, 6.87, 110.81 ppm; 4.34 A): 0 out of 2 assignments used, quality = 0.00: HB THR 56 + HE22 GLN 64 far 0 97 0 - 5.2-6.2 HA THR 56 + HE22 GLN 64 far 0 65 0 - 6.8-7.9 Violated in 20 structures by 1.08 A. Peak 185 from n15no.peaks (4.29, 7.65, 110.83 ppm; 4.93 A increased from 4.38 A): 1 out of 2 assignments used, quality = 0.62: HA ALA 61 + HE21 GLN 64 OK 62 63 100 100 3.9-4.7 2349/3.5=71, 2329/912=66, 2330/4.6=53, 6.0/916=36...(10) HB THR 56 - HE21 GLN 64 far 0 100 0 - 5.6-6.4 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 2 assignments used, quality = 0.96: QD PHE 92 + H LEU 62 OK 96 96 100 100 3.3-4.4 2.2/132=75, 144/882=73, 147/888=61, 1852/3.0=59...(9) HE22 GLN 59 - H LEU 62 far 0 90 0 - 6.2-7.5 Violated in 0 structures by 0.00 A. Peak 187 from n15no.peaks (7.06, 8.12, 116.72 ppm; 4.66 A): 1 out of 1 assignment used, quality = 0.99: QE PHE 92 + H LEU 62 OK 99 99 100 100 3.3-4.3 132=97, 158/882=80, 2.2/186=76, 166/888=54...(12) 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 3 assignments used, quality = 1.00: H GLN 64 + HE21 GLN 64 OK 100 100 100 100 4.2-4.4 2339/912=77, 908/3.5=74, 909/4.6=61, 910/915=61...(12) H LEU 62 - HE21 GLN 64 far 0 97 0 - 6.5-6.8 HE1 HIS 51 - HE21 GLN 64 far 0 65 0 - 9.2-10.6 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 - 5.9-9.1 H ALA 42 - HE22 GLN 71 far 0 100 0 - 8.3-11.6 Violated in 0 structures by 0.00 A. Peak 190 from n15no.peaks (4.01, 6.72, 111.66 ppm; 4.90 A): 0 out of 1 assignment used, quality = 0.00: HD2 PRO 75 + HE22 GLN 71 far 0 92 0 - 7.5-11.4 Violated in 20 structures by 5.79 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 - 5.1-7.7 HD2 PRO 75 + HE21 GLN 71 far 0 87 0 - 8.7-10.0 Violated in 20 structures by 1.33 A. Peak 193 from n15no.peaks (7.35, 8.31, 118.84 ppm; 3.42 A): 1 out of 3 assignments used, quality = 1.00: H TRP 72 + H GLN 71 OK 100 100 100 100 2.4-2.7 225=99, 2341/275=44, 2622/271=28, 2626/272=22...(12) QE PHE 47 - H GLN 71 far 0 87 0 - 7.3-8.3 HZ2 TRP 72 - H GLN 71 far 0 93 0 - 9.7-10.5 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 = 0.94: H CYS 69 + H ARG 70 OK 94 96 100 98 2.4-2.7 198=84, 984/4.3=37, 986/4.3=35, 96/97=24...(13) H LEU 65 - H ARG 70 far 0 63 0 - 7.4-7.9 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 = 0.93: H GLU 67 + H ARG 70 OK 93 99 98 96 4.5-4.7 3.0/196=78, 199/194=31, 217/7.5=26, 956/7.4=25...(8) QE PHE 47 - H ARG 70 far 0 95 0 - 5.7-6.7 HH2 TRP 72 - H ARG 70 far 0 90 0 - 8.2-9.2 HZ2 TRP 72 - H ARG 70 far 0 89 0 - 9.3-10.0 Violated in 0 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 = 0.92: HA GLU 67 + H ARG 70 OK 92 97 100 94 3.3-3.9 3.0/195=49, 220/222=44, 2593/2599=35, 2596/2603=31...(7) 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 2.9=100 Violated in 0 structures by 0.00 A. Peak 198 from n15no.peaks (7.97, 8.59, 120.69 ppm; 3.72 A): 1 out of 2 assignments used, quality = 0.94: H ARG 70 + H CYS 69 OK 94 95 100 99 2.4-2.7 194=90, 4.3/984=41, 4.3/986=39, 97/96=23...(13) H LEU 73 - H CYS 69 far 0 89 0 - 5.4-6.1 Violated in 0 structures by 0.00 A. Peak 199 from n15no.peaks (7.38, 8.59, 120.69 ppm; 4.61 A increased from 3.89 A): 2 out of 4 assignments used, quality = 1.00: H GLU 67 + H CYS 69 OK 99 99 100 99 3.8-4.4 963/959=71, 195/194=52, 956/5.2=42, 951/6.2=39...(11) QE PHE 47 + H CYS 69 OK 87 95 93 100 3.8-4.9 91=94, 2.2/96=81, 2549/986=55, 2550/984=50...(6) HH2 TRP 72 - H CYS 69 far 0 90 0 - 7.8-8.8 HZ2 TRP 72 - H CYS 69 far 0 89 0 - 9.0-9.9 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 2.3-4.2 96=87, 2.2/91=66, 301/4.3=48, 2511/2515=42...(10) Violated in 1 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=45, 908/2352=34, 180/202=34...(17) H LEU 62 - H LEU 65 far 0 93 0 - 4.6-4.8 H LEU 93 - H LEU 65 far 0 100 0 - 9.6-10.5 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 2 assignments used, quality = 0.93: H ALA 63 + H LEU 65 OK 93 93 100 100 3.9-4.6 180/201=78, 3.6/203=65, 2.9/934=58, 895/2340=39...(12) H HIS 51 - H LEU 65 far 0 89 0 - 8.0-8.8 Violated in 2 structures by 0.01 A. Peak 203 from n15no.peaks (3.80, 8.63, 120.45 ppm; 3.93 A): 1 out of 3 assignments used, quality = 0.91: HA LEU 62 + H LEU 65 OK 91 92 100 99 3.0-3.6 2368/936=48, 3.6/202=44, 2293=37, 2369/937=36...(15) HA ARG 66 - H LEU 65 far 0 100 0 - 5.1-5.5 HA GLU 113 - H LEU 65 far 0 100 0 - 9.2-10.1 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 4 assignments used, quality = 0.99: HA GLN 64 + H LEU 65 OK 99 99 100 100 3.5-3.6 3.6=100 HA ALA 63 - H LEU 65 far 0 97 0 - 4.3-5.0 HA PHE 50 - H LEU 65 far 0 60 0 - 7.5-8.5 HA TYR 52 - H LEU 65 far 0 97 0 - 7.8-8.4 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 2 assignments used, quality = 0.99: HA LEU 65 + H LEU 65 OK 99 99 100 100 2.7-2.9 3.0=100 HA LEU 89 - H LEU 65 far 0 97 0 - 8.8-10.2 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 90 100 100 3.8-4.7 3665=80, 2330/931=62, 2349/2352=60, 2329/2340=48...(12) HB THR 56 - H LEU 65 far 0 97 0 - 9.9-11.1 Violated in 3 structures by 0.00 A. Peak 208 from n15no.peaks (8.13, 8.68, 119.18 ppm; 4.31 A): 1 out of 2 assignments used, quality = 0.98: H GLN 64 + H ARG 66 OK 98 100 100 99 3.9-4.3 3.6/213=57, 181/4.5=55, 2407/947=31, 6.7/943=26...(17) H LEU 62 - H ARG 66 far 0 93 0 - 5.8-6.2 Violated in 2 structures by 0.00 A. Peak 209 from n15no.peaks (7.39, 8.68, 119.18 ppm; 3.35 A): 1 out of 2 assignments used, quality = 1.00: H GLU 67 + H ARG 66 OK 100 100 100 100 2.5-2.9 210=96, 952/941=46, 953/942=34, 954/943=20...(15) QE PHE 47 - H ARG 66 far 0 83 0 - 4.5-5.4 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 2.5-2.9 209=99, 941/952=47, 942/953=34, 943/954=20...(15) 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 5 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 - 3.6-4.0 HA GLU 113 - H ARG 66 far 0 100 0 - 8.8-9.7 HA LYS 80 - H ARG 66 far 0 99 0 - 9.2-10.1 HD3 PRO 112 - H ARG 66 far 0 97 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 212 from n15no.peaks (3.93, 8.68, 119.18 ppm; 4.09 A): 1 out of 3 assignments used, quality = 0.93: HA LEU 65 + H ARG 66 OK 93 93 100 100 3.5-3.6 3.6=100 HA GLN 59 - H ARG 66 far 0 73 0 - 8.4-8.9 HA LEU 89 - H ARG 66 far 0 100 0 - 8.4-9.6 Violated in 0 structures by 0.00 A. Peak 213 from n15no.peaks (4.10, 8.68, 119.18 ppm; 4.18 A increased from 3.72 A): 1 out of 3 assignments used, quality = 1.00: HA ALA 63 + H ARG 66 OK 100 100 100 100 3.6-4.1 2319=94, 3.6/208=52, 2421/2439=35, 2422/2441=33...(10) HA GLN 64 - H ARG 66 far 7 90 8 - 4.3-4.9 HD2 PRO 112 - H ARG 66 far 0 60 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 214 from n15no.peaks (4.11, 7.39, 119.79 ppm; 3.94 A increased from 3.70 A): 1 out of 3 assignments used, quality = 0.88: HA GLN 64 + H GLU 67 OK 88 99 100 90 3.5-3.9 2454/950=43, 2453/2468=30, 2466/951=29, 6.7/209=20...(10) HA ALA 63 - H GLU 67 far 7 97 8 - 4.0-5.2 HA PHE 50 - H GLU 67 far 0 60 0 - 10.0-11.3 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 2 assignments used, quality = 0.89: HA GLU 67 + H GLU 67 OK 89 89 100 100 2.8-2.9 3.0=100 HA GLU 60 - H GLU 67 far 0 63 0 - 8.8-9.4 Violated in 0 structures by 0.00 A. Peak 217 from n15no.peaks (8.53, 7.39, 119.79 ppm; 3.47 A): 1 out of 2 assignments used, quality = 0.84: H LEU 68 + H GLU 67 OK 84 85 100 99 2.3-2.6 963=80, 4.0/951=46, 2477/950=29, 2534/956=25...(14) H LEU 89 - H GLU 67 far 0 73 0 - 9.8-11.0 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 3.0=100 HD2 PRO 75 - H GLN 71 far 0 99 0 - 5.6-6.5 Violated in 0 structures by 0.00 A. Peak 220 from n15no.peaks (4.20, 8.31, 118.84 ppm; 4.67 A increased from 4.40 A): 1 out of 2 assignments used, quality = 0.88: HA GLU 67 + H GLN 71 OK 88 89 100 99 3.9-4.6 2481=79, 196/222=63, 5.4/2516=42, 2591/273=34...(8) HA2 GLY 39 - H GLN 71 far 0 90 0 - 9.3-11.8 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 = 0.92: H ARG 70 + H GLN 71 OK 92 95 100 97 2.5-2.9 3.3/276=50, 4.6=44, 196/220=26, 4.9/285=23...(16) H LEU 73 - H GLN 71 far 0 89 0 - 4.1-4.8 H GLU 41 - H GLN 71 far 0 96 0 - 9.3-11.0 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 2.4-2.5 224=100, 3453/1191=59, 243/4.1=52, 454/453=47...(17) H ARG 103 - H GLU 99 far 0 98 0 - 6.1-6.5 Violated in 0 structures by 0.00 A. Peak 224 from n15no.peaks (9.55, 7.36, 117.18 ppm; 3.67 A): 1 out of 2 assignments used, quality = 0.99: H GLU 99 + H ILE 100 OK 99 100 100 99 2.4-2.5 223=74, 1191/3453=49, 4.1/243=43, 453/454=37...(17) H GLU 99 - H ARG 103 far 0 99 0 - 6.1-6.5 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 = 0.99: H GLN 71 + H TRP 72 OK 99 99 100 99 2.4-2.7 193=94, 275/2341=43, 271/2622=26, 2628/2626=21...(11) H TYR 52 - H ILE 100 far 0 73 0 - 9.1-10.3 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 5 assignments used, quality = 0.99: H LEU 73 + H TRP 72 OK 90 93 100 96 2.0-2.6 315=66, 4.2/229=28, 750/228=28, 289/291=23...(18) H VAL 104 + H ARG 103 OK 86 88 100 98 2.4-2.7 486=70, 3.6/239=36, 3569/3568=28, 4.3/3566=24...(17) H ARG 70 - H TRP 72 far 0 90 0 - 3.7-4.2 H VAL 104 - H ILE 100 far 0 83 0 - 5.9-6.3 H GLU 41 - H TRP 72 far 0 92 0 - 7.5-8.9 Violated in 0 structures by 0.00 A. Peak 227 from n15no.peaks (4.89, 7.34, 117.18 ppm; 3.85 A): 1 out of 1 assignment used, quality = 1.00: HA TRP 72 + H TRP 72 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 228 from n15no.peaks (2.77, 7.34, 117.18 ppm; 3.43 A): 1 out of 4 assignments used, quality = 0.99: HB3 TRP 72 + H TRP 72 OK 99 100 100 99 3.0-3.5 1.8/229=74, 2640=69, 750/315=39, 2633/1652=31...(16) QB TYR 52 - H ILE 100 far 0 75 0 - 7.0-8.1 HB2 ASP 37 - H TRP 72 far 0 71 0 - 8.1-14.2 QB TYR 52 - H ARG 103 far 0 80 0 - 9.9-10.8 Violated in 2 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 = 0.98: HB2 TRP 72 + H TRP 72 OK 98 100 100 99 2.2-2.3 1.8/228=69, 3.9=62, 4.2/315=34, 2635/1652=25...(16) QD ARG 123 - H ILE 100 far 0 90 0 - 7.0-8.6 QD ARG 123 - H ARG 103 far 0 94 0 - 9.2-10.5 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 = 0.96: H ALA 102 + H ARG 103 OK 96 98 100 98 2.5-2.6 458=81, 2.9/242=52, 3.6/244=26, 1211/3583=20...(16) H ALA 102 - H ILE 100 far 0 96 0 - 3.9-4.3 H GLY 106 - H ARG 103 far 0 99 0 - 4.8-5.1 H LEU 84 - H TRP 72 far 0 63 0 - 8.6-9.2 H GLY 106 - H ILE 100 far 0 97 0 - 9.5-9.8 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 3 assignments used, quality = 0.93: H GLN 101 + H ILE 100 OK 93 95 100 99 2.5-2.6 454=84, 1136/235=39, 1677/1674=23, 3535/3532=20...(16) H GLN 101 - H ARG 103 far 0 92 0 - 4.0-4.3 H LEU 68 - H TRP 72 far 0 90 0 - 6.1-6.9 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): 2 out of 16 assignments used, quality = 1.00: QG2 ILE 100 + H ILE 100 OK 98 98 100 100 3.8-3.8 2.1/235=86, 1674=82, 1617/3.0=65, 3.2/233=57...(24) QQG VAL 104 + H ARG 103 OK 81 81 100 100 3.4-3.6 2.9/486=67, 1211/458=46, 3583=42, 3.6/495=41...(21) QD1 ILE 100 - H ILE 100 far 2 97 3 - 3.6-3.9 QG2 ILE 100 - H ARG 103 far 0 96 0 - 4.0-4.2 QD1 LEU 122 - H ARG 103 far 0 75 0 - 4.2-5.0 HB3 LEU 96 - H ILE 100 far 0 60 0 - 4.5-4.6 QD2 LEU 122 - H ILE 100 far 0 76 0 - 4.6-5.4 QD2 LEU 122 - H ARG 103 far 0 73 0 - 4.7-5.5 QD1 ILE 100 - H ARG 103 far 0 94 0 - 4.9-5.1 QQG VAL 104 - H ILE 100 far 0 85 0 - 5.3-5.6 QD1 LEU 122 - H ILE 100 far 0 78 0 - 5.3-6.2 HB3 LEU 96 - H ARG 103 far 0 57 0 - 6.4-6.8 QD2 LEU 118 - H ARG 103 far 0 70 0 - 8.1-8.7 QG1 VAL 88 - H TRP 72 far 0 77 0 - 9.6-10.1 QD2 LEU 118 - H ILE 100 far 0 73 0 - 10.0-10.7 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 2.2-2.4 1.8/237=71, 3490=70, 2.9/235=65, 2.1/3488=56...(20) HG13 ILE 100 - H ARG 103 far 0 98 0 - 5.4-5.8 HG3 LYS 80 - H TRP 72 far 0 89 0 - 9.5-11.4 Violated in 0 structures by 0.00 A. Peak 234 from n15no.peaks (0.56, 7.36, 117.18 ppm; 4.55 A): 0 out of 3 assignments used, quality = 0.00: QD1 LEU 96 - H ILE 100 far 0 92 0 - 5.2-5.5 QD1 LEU 96 - H ARG 103 far 0 89 0 - 5.6-5.9 Violated in 0 structures by 0.00 A. Peak 235 from n15no.peaks (1.82, 7.36, 117.18 ppm; 2.88 A): 1 out of 10 assignments used, quality = 0.99: HB ILE 100 + H ILE 100 OK 99 100 100 99 2.4-2.5 3495=49, 1136/454=40, 2.9/233=37, 2.9/237=36...(23) HG2 ARG 103 - H ARG 103 far 0 87 0 - 3.6-4.5 HB ILE 100 - H ARG 103 far 0 99 0 - 5.2-5.4 HG2 ARG 103 - H ILE 100 far 0 90 0 - 5.6-6.9 HG LEU 84 - H TRP 72 far 0 90 0 - 6.0-8.2 HB3 ARG 74 - H TRP 72 far 0 71 0 - 6.5-7.0 HG2 ARG 123 - H ILE 100 far 0 100 0 - 7.0-11.2 HG LEU 87 - H TRP 72 far 0 87 0 - 7.2-7.9 HG2 ARG 123 - H ARG 103 far 0 98 0 - 8.7-12.8 HB3 GLU 41 - H TRP 72 far 0 67 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 237 from n15no.peaks (1.58, 7.36, 117.18 ppm; 3.53 A increased from 3.14 A): 1 out of 8 assignments used, quality = 1.00: HG12 ILE 100 + H ILE 100 OK 100 100 100 100 3.0-3.4 3492=80, 1.8/233=73, 2.9/235=67, 2.1/3488=57...(22) QB ALA 43 - H TRP 72 poor 18 51 35 - 3.0-3.9 QG ARG 74 - H TRP 72 far 0 89 0 - 3.8-4.7 HG12 ILE 100 - H ARG 103 far 0 98 0 - 6.6-6.8 HB3 LEU 122 - H ARG 103 far 0 93 0 - 6.6-7.7 HB3 LEU 122 - H ILE 100 far 0 96 0 - 8.1-9.0 QG ARG 66 - H TRP 72 far 0 85 0 - 8.3-9.1 Violated in 0 structures by 0.00 A. Peak 238 from n15no.peaks (4.01, 7.36, 117.18 ppm; 3.08 A): 2 out of 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 OK 72 98 85 87 3.1-3.3 3496=27, 3455/4.0=26, 737/486=22, 3549/3562=19...(10) HD2 PRO 75 - H TRP 72 far 0 78 0 - 5.8-6.6 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, 3.0/3566=35, 3.6/486=34...(12) HA GLU 99 - H ILE 100 far 0 87 0 - 3.5-3.5 HA PRO 98 - H ILE 100 far 0 97 0 - 4.6-4.7 HA GLU 99 - H ARG 103 far 0 90 0 - 4.8-5.1 HA PRO 98 - H ARG 103 far 0 99 0 - 6.4-6.8 HA ARG 103 - H ILE 100 far 0 89 0 - 7.2-7.6 HA LEU 118 - H ARG 103 far 0 71 0 - 9.6-10.7 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): 1 out of 7 assignments used, quality = 0.98: HD3 PRO 97 + H ILE 100 OK 98 99 100 100 3.7-4.0 2.3/3418=60, 3.0/246=58, 3378/235=56, 1.8/245=51...(15) QD ARG 103 - H ARG 103 far 0 99 0 - 4.3-4.5 HD2 ARG 70 - H TRP 72 far 0 90 0 - 4.6-5.5 HA LEU 73 - H TRP 72 far 0 95 0 - 4.7-5.1 QD ARG 46 - H TRP 72 far 0 82 0 - 6.5-9.8 QD ARG 103 - H ILE 100 far 0 97 0 - 7.1-8.0 HD3 PRO 97 - H ARG 103 far 0 100 0 - 7.1-7.4 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 14 assignments used, quality = 0.00: QB ARG 70 + H TRP 72 far 0 60 0 - 4.3-4.7 HB VAL 104 + H ARG 103 far 0 95 0 - 4.9-5.3 HB3 GLN 101 + H ARG 103 far 0 100 0 - 5.1-5.5 HB3 GLN 101 + H ILE 100 far 0 99 0 - 5.9-5.9 QB ARG 123 + H ILE 100 far 0 77 0 - 6.7-9.3 HB VAL 104 + H ILE 100 far 0 92 0 - 7.1-7.6 HG LEU 122 + H ARG 103 far 0 87 0 - 7.2-8.1 QB ARG 46 + H TRP 72 far 0 55 0 - 7.3-8.8 HG LEU 122 + H ILE 100 far 0 83 0 - 7.4-8.4 QB ARG 123 + H ARG 103 far 0 81 0 - 8.4-10.4 HG LEU 118 + H ARG 103 far 0 87 0 - 8.6-9.6 HB3 PRO 126 + H ILE 100 far 0 57 0 - 9.1-20.5 HB3 PRO 126 + H ARG 103 far 0 60 0 - 9.8-21.7 HB3 GLU 125 + H ILE 100 far 0 85 0 - 10.0-16.8 Violated in 20 structures by 1.16 A. Peak 242 from n15no.peaks (1.44, 7.36, 117.12 ppm; 3.01 A): 1 out of 6 assignments used, quality = 0.98: QB ALA 102 + H ARG 103 OK 98 100 100 98 2.6-2.8 1794=79, 2.9/230=46, 3558/3.0=35, 4.8/244=17...(15) QB ALA 102 - H ILE 100 far 0 98 0 - 4.6-5.0 HB3 LEU 118 - H ARG 103 far 0 76 0 - 7.1-8.3 QB ALA 42 - H TRP 72 far 0 95 0 - 7.1-8.4 HB3 LEU 118 - H ILE 100 far 0 73 0 - 9.1-10.5 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 99 1.9-3.2 2.1/3453=62, 4.3=56, 4.1/224=40, 2230/237=35...(16) QG GLU 99 - H ARG 103 far 0 90 0 - 4.7-5.8 HG2 GLN 101 - H ILE 100 far 0 78 0 - 5.4-6.3 HG2 GLN 101 - H ARG 103 far 0 75 0 - 6.0-7.2 HG2 GLU 67 - H TRP 72 far 0 65 0 - 7.5-9.0 HB2 LEU 87 - H TRP 72 far 0 58 0 - 7.9-8.3 Violated in 0 structures by 0.00 A. Peak 244 from n15no.peaks (3.57, 7.36, 117.12 ppm; 4.52 A increased from 3.80 A): 1 out of 3 assignments used, quality = 0.97: HA GLN 101 + H ARG 103 OK 97 97 100 100 4.1-4.4 3522=87, 3.6/230=78, 738/486=69, 4.8/242=59...(14) HA GLN 101 - H ILE 100 far 0 94 0 - 5.1-5.2 HD3 PRO 109 - H ARG 103 far 0 65 0 - 8.5-9.1 Violated in 0 structures by 0.00 A. Peak 245 from n15no.peaks (3.82, 7.36, 117.12 ppm; 5.02 A increased from 4.01 A): 1 out of 11 assignments used, quality = 0.97: HD2 PRO 97 + H ILE 100 OK 97 97 100 100 4.8-5.0 1.8/240=97, 2.3/3418=85, 3.0/246=81, 3375/237=69...(13) HA VAL 104 - H ARG 103 far 2 65 3 - 5.1-5.3 HD3 PRO 98 - H ILE 100 far 0 94 0 - 5.6-5.6 HA ARG 66 - H TRP 72 far 0 65 0 - 7.1-7.8 HD2 PRO 40 - H TRP 72 far 0 72 0 - 7.3-9.8 HA VAL 104 - H ILE 100 far 0 62 0 - 8.5-8.9 HD2 PRO 97 - H ARG 103 far 0 99 0 - 8.7-9.0 HD3 PRO 98 - H ARG 103 far 0 97 0 - 9.2-9.5 QA GLY 128 - H ILE 100 far 0 90 0 - 9.2-21.6 QA GLY 128 - H ARG 103 far 0 93 0 - 9.9-23.2 HA GLU 54 - H ILE 100 far 0 97 0 - 10.0-11.0 Violated in 1 structures by 0.00 A. Peak 246 from n15no.peaks (2.60, 7.36, 117.12 ppm; 4.15 A): 1 out of 4 assignments used, quality = 0.77: HB2 PRO 97 + H ILE 100 OK 77 77 100 100 3.0-3.0 3.0/240=63, 2.3/3418=63, 3.0/245=46, 3416=45...(15) HB2 CYS 69 - H TRP 72 far 0 95 0 - 4.6-5.8 HD3 ARG 44 - H TRP 72 far 0 94 0 - 7.0-9.1 HB2 PRO 97 - H ARG 103 far 0 81 0 - 7.5-7.8 Violated in 0 structures by 0.00 A. Peak 247 from n15no.peaks (3.11, 7.34, 117.18 ppm; 4.06 A): 1 out of 2 assignments used, quality = 0.97: HA CYS 69 + H TRP 72 OK 97 100 100 98 3.1-3.6 2538=78, 2553/228=45, 2638/229=35, 2539/315=26...(9) HD2 ARG 66 - H TRP 72 far 0 76 0 - 9.0-12.0 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 - 6.6-6.9 QE PHE 47 - HE1 TRP 72 far 0 100 0 - 7.5-8.8 Violated in 0 structures by 0.00 A. Peak 249 from n15no.peaks (7.18, 10.32, 129.30 ppm; 3.70 A): 1 out of 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 - 9.5-10.6 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 - 9.7-10.2 Violated in 20 structures by 4.60 A. Peak 251 from n15no.peaks (2.75, 10.32, 129.30 ppm; 4.71 A): 1 out of 3 assignments used, quality = 0.91: QB PRO 40 + HE1 TRP 72 OK 91 95 100 97 3.0-4.6 1567/2.6=68, ~51=51, ~221=50, ~222=45...(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 - 5.5-6.2 Violated in 0 structures by 0.00 A. Peak 252 from n15no.peaks (2.30, 10.32, 129.30 ppm; 4.79 A): 0 out of 3 assignments used, quality = 0.00: HG2 GLU 41 + HE1 TRP 72 far 0 85 0 - 5.8-9.0 HB2 LEU 87 + HE1 TRP 72 far 0 57 0 - 8.6-8.9 HG3 GLU 76 + HE1 TRP 72 far 0 95 0 - 9.9-14.4 Violated in 20 structures by 2.55 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 2.5-4.4 3.9/261=56, 3.0/263=54, 186/2.8=54, 1836=51...(11) HB2 CYS 69 - HE1 TRP 72 far 0 92 0 - 7.1-9.5 HG2 MET 83 - HE1 TRP 72 far 0 98 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 255 from n15no.peaks (1.34, 10.32, 129.30 ppm; 5.01 A): 0 out of 2 assignments used, quality = 0.00: HB3 LEU 86 + HE1 TRP 72 far 0 99 0 - 9.9-11.1 Violated in 20 structures by 1.46 A. Peak 256 from n15no.peaks (1.52, 10.32, 129.30 ppm; 5.50 A increased from 5.17 A): 1 out of 3 assignments used, quality = 0.73: HB2 ARG 44 + HE1 TRP 72 OK 73 89 83 100 4.7-5.7 1.8/261=95, ~226=74, 2.9/263=72, 3.9/253=72...(8) HB3 LEU 68 - HE1 TRP 72 far 0 100 0 - 10.0-11.9 Violated in 15 structures by 0.06 A. Peak 258 from n15no.peaks (1.61, 10.32, 129.30 ppm; 5.13 A): 0 out of 5 assignments used, quality = 0.00: QB ALA 43 + HE1 TRP 72 far 0 99 0 - 6.0-7.2 QG ARG 74 + HE1 TRP 72 far 0 60 0 - 6.0-8.3 QG ARG 48 + HE1 TRP 72 far 0 100 0 - 7.5-10.5 HG LEU 45 + HE1 TRP 72 far 0 100 0 - 8.3-10.6 Violated in 20 structures by 0.28 A. Peak 259 from n15no.peaks (0.89, 10.32, 129.30 ppm; 4.48 A): 0 out of 2 assignments used, quality = 0.00: QG2 VAL 77 + HE1 TRP 72 far 0 99 0 - 9.4-10.8 Violated in 20 structures by 1.97 A. Peak 260 from n15no.peaks (0.68, 10.32, 129.30 ppm; 4.54 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 86 + HE1 TRP 72 far 0 92 0 - 8.8-10.0 Violated in 20 structures by 1.87 A. Peak 261 from n15no.peaks (0.29, 10.32, 129.30 ppm; 4.77 A): 1 out of 3 assignments used, quality = 0.97: HB3 ARG 44 + HE1 TRP 72 OK 97 100 98 100 3.6-4.8 226/2.6=75, 1.8/256=62, 3.9/253=56, 2.9/263=56...(10) QD1 LEU 73 - HE1 TRP 72 far 0 98 0 - 4.9-5.8 Violated in 1 structures by 0.00 A. Peak 262 from n15no.peaks (-0.64, 10.32, 129.30 ppm; 5.03 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + HE1 TRP 72 OK 100 100 100 100 4.3-5.0 1791=95, 198/2.8=82, 207/5.0=57, ~1935=49...(9) Violated in 0 structures by 0.00 A. Peak 263 from n15no.peaks (-0.75, 10.32, 129.30 ppm; 5.40 A): 1 out of 1 assignment used, quality = 1.00: HG3 ARG 44 + HE1 TRP 72 OK 100 100 100 100 3.2-5.3 199/2.8=84, 2.9/261=81, 3.0/253=80, 2.9/256=69...(12) Violated in 0 structures by 0.00 A. Peak 264 from n15no.peaks (1.79, 10.32, 129.30 ppm; 4.94 A): 0 out of 5 assignments used, quality = 0.00: HB3 GLU 41 + HE1 TRP 72 far 0 99 0 - 6.0-8.1 HG LEU 87 + HE1 TRP 72 far 0 85 0 - 6.3-6.6 QE MET 83 + HE1 TRP 72 far 0 90 0 - 7.1-7.7 QB ARG 48 + HE1 TRP 72 far 0 99 0 - 8.1-10.1 HB3 ARG 74 + HE1 TRP 72 far 0 99 0 - 8.7-9.6 Violated in 20 structures by 0.74 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 - 8.0-9.8 QB PRO 40 - HE22 GLN 71 far 0 76 0 - 8.1-10.1 HG2 GLN 64 - HE22 GLN 71 far 0 95 0 - 8.9-11.2 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 2.1-2.3 3.5=100 HA ARG 44 - HE21 GLN 71 far 0 83 0 - 7.4-9.7 QB PRO 40 - HE21 GLN 71 far 0 76 0 - 7.8-9.7 HG2 GLN 64 - HE21 GLN 71 far 0 95 0 - 9.0-10.4 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 3.9-4.1 3.5=100 Violated in 0 structures by 0.00 A. Peak 268 from n15no.peaks (2.25, 6.72, 111.66 ppm; 4.25 A increased from 4.00 A): 1 out of 3 assignments used, quality = 1.00: HG3 GLU 67 + HE22 GLN 71 OK 100 100 100 100 3.0-4.0 270/1.7=88, 2467=74, ~2473=55, 1.8/2471=51...(7) HB2 PRO 38 - HE22 GLN 71 far 0 96 0 - 7.9-12.8 HB2 GLN 64 - HE22 GLN 71 far 0 63 0 - 8.0-9.9 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 3.1-3.5 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 3 assignments used, quality = 0.99: HG3 GLU 67 + HE21 GLN 71 OK 99 100 100 99 2.3-3.3 2469=70, 268/1.7=62, 1.8/2473=61, 2452/3.5=34...(7) HB2 GLN 64 - HE21 GLN 71 far 0 63 0 - 8.2-9.4 HB2 PRO 38 - HE21 GLN 71 far 0 96 0 - 9.1-13.5 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 = 0.96: HG2 GLN 71 + H GLN 71 OK 96 99 98 100 1.8-2.9 2624=78, 2.5/275=66, 1.8/272=59, 1355/3.0=46...(13) HA ARG 44 - H GLN 71 far 0 83 0 - 6.3-8.0 QB PRO 40 - H GLN 71 far 0 76 0 - 6.4-7.8 Violated in 1 structures by 0.01 A. Peak 272 from n15no.peaks (2.44, 8.31, 118.84 ppm; 3.83 A increased from 3.60 A): 1 out of 1 assignment used, quality = 0.90: HG3 GLN 71 + H GLN 71 OK 90 95 95 100 2.9-3.9 1.8/271=85, 2.5/275=79, 2628=79, ~1355=37...(10) Violated in 2 structures by 0.01 A. Peak 273 from n15no.peaks (3.15, 8.31, 118.84 ppm; 4.48 A): 1 out of 3 assignments used, quality = 0.96: HD3 ARG 70 + H GLN 71 OK 96 97 100 100 3.4-4.5 3.3/276=78, 1.8/274=78, 3.0/285=62, ~2592=43...(10) HD3 PRO 75 - H GLN 71 far 0 71 0 - 5.5-6.3 HD2 ARG 44 - H GLN 71 far 0 57 0 - 9.5-12.1 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 = 0.79: HD2 ARG 70 + H GLN 71 OK 79 81 98 100 2.3-4.6 3.3/276=78, 1.8/273=78, 3.0/285=62, 2592/3.0=50...(11) HB2 PHE 47 - H GLN 71 far 0 73 0 - 5.5-7.0 QD ARG 46 - H GLN 71 far 0 100 0 - 6.4-10.2 HA LEU 73 - H GLN 71 far 0 93 0 - 6.9-7.4 Violated in 1 structures by 0.01 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 2.2-2.6 3.3=83, 2.5/271=50, 2.5/272=41, 2341/225=33...(14) QB GLU 67 - H GLN 71 far 0 98 0 - 4.9-5.7 HG3 PRO 40 - H GLN 71 far 0 83 0 - 9.2-10.7 HB3 GLN 64 - H GLN 71 far 0 97 0 - 9.8-10.4 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 3 assignments used, quality = 0.70: QB ARG 70 + H GLN 71 OK 70 71 100 98 2.3-3.4 4.0=57, 3.3/222=45, 2.5/285=36, 3.3/273=33...(15) QG PRO 75 - H GLN 71 far 0 89 0 - 6.1-7.1 QB GLU 76 - H GLN 71 far 0 95 0 - 9.6-10.6 Violated in 1 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 4.5-5.2 2996/3.6=84, 2573/4.0=73, 990/222=68, 2574/285=60...(11) ?HB3 LEU 73 - H GLN 71 far 14 96 15 - 5.2-5.8 QD1 LEU 87 - H GLN 71 far 0 93 0 - 7.0-8.1 QD1 LEU 65 - H GLN 71 far 0 100 0 - 9.3-10.0 QD2 LEU 45 - H GLN 71 far 0 73 0 - 9.7-12.2 Violated in 0 structures by 0.00 A. Peak 278 from n15no.peaks (0.97, 8.31, 118.84 ppm; 5.50 A increased from 4.54 A): 2 out of 3 assignments used, quality = 0.94: QD2 LEU 68 + H GLN 71 OK 87 100 88 100 4.7-5.8 809/2516=87, 2507/271=70, 6.4/220=45, 281/6.9=39...(7) ?HB3 LEU 73 + H GLN 71 OK 50 100 50 100 5.2-5.8 1904/3.6=87, 1933/277=85, 753/7.4=62, 991/222=48...(8) QD2 LEU 87 - H GLN 71 far 0 60 0 - 9.1-10.0 Violated in 0 structures by 0.00 A. Peak 279 from n15no.peaks (2.13, 7.86, 111.66 ppm; 3.98 A): 2 out of 3 assignments used, quality = 0.98: QB GLN 71 + HE21 GLN 71 OK 97 97 100 100 2.5-3.5 3.9=100 QB GLU 67 + HE21 GLN 71 OK 36 98 38 98 2.0-4.7 2.5/270=69, 2.5/2473=59, ~268=41, ~2467=37...(7) HB3 GLN 64 - HE21 GLN 71 far 0 97 0 - 7.2-8.5 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 3 assignments used, quality = 0.97: QB GLN 71 + HE22 GLN 71 OK 97 97 100 100 3.5-3.9 3.9=100 QB GLU 67 - HE22 GLN 71 far 7 98 8 - 2.1-5.7 HB3 GLN 64 - HE22 GLN 71 far 0 97 0 - 7.0-8.8 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 3 assignments used, quality = 0.94: QD2 LEU 68 + HE22 GLN 71 OK 94 100 98 96 2.4-3.5 282/1.7=71, 2507/3.5=52, 2451/268=47, 2457/2471=39...(6) HG LEU 65 - HE22 GLN 71 far 0 99 0 - 9.9-12.1 Violated in 1 structures by 0.01 A. Peak 282 from n15no.peaks (0.97, 7.86, 111.66 ppm; 5.03 A): 1 out of 3 assignments used, quality = 0.99: QD2 LEU 68 + HE21 GLN 71 OK 99 100 100 99 2.2-3.9 281/1.7=88, 2507/3.5=60, 2451/270=59, 2457/2473=55...(7) HG LEU 65 - HE21 GLN 71 far 0 99 0 - 9.5-11.0 Violated in 0 structures by 0.00 A. Peak 283 from n15no.peaks (0.30, 7.34, 117.18 ppm; 5.13 A): 1 out of 3 assignments used, quality = 0.85: QD1 LEU 73 + H TRP 72 OK 85 85 100 100 3.7-4.5 1928/315=71, 3.1/234=60, 5.5/291=49, 7.0/229=37...(12) ?HB3 LEU 73 - H TRP 72 poor 17 42 100 41 4.0-4.4 237/6.3=12, 1002/291=9, 1777/7.3=9, 755/315=8...(6) HB3 ARG 44 - H TRP 72 far 0 100 0 - 5.3-6.7 Violated in 0 structures by 0.00 A. Peak 284 from n15no.peaks (-0.08, 7.36, 117.12 ppm; 5.17 A increased from 4.86 A): 1 out of 2 assignments used, quality = 0.95: QD2 LEU 96 + H ILE 100 OK 95 98 98 100 4.6-4.9 3465/4.0=83, 3472/3488=78, 3464/235=77, 3327/240=72...(15) QD2 LEU 96 - H ARG 103 far 0 100 0 - 6.6-6.9 Violated in 1 structures by 0.03 A. Peak 285 from n15no.peaks (1.76, 8.31, 118.84 ppm; 4.54 A increased from 4.03 A): 1 out of 5 assignments used, quality = 0.95: HG2 ARG 70 + H GLN 71 OK 95 95 100 100 2.0-4.5 2.5/276=90, 5.0=74, 1195/3.6=66, 3.0/273=65...(13) QE MET 83 - H GLN 71 far 0 90 0 - 6.7-7.4 QB LEU 84 - H GLN 71 far 0 100 0 - 6.7-7.4 QD LYS 80 - H GLN 71 far 0 90 0 - 7.5-10.2 Violated in 2 structures by 0.00 A. Peak 286 from n15no.peaks (1.57, 8.31, 118.84 ppm; 4.17 A): 0 out of 4 assignments used, quality = 0.00: QG ARG 74 + H GLN 71 far 0 93 0 - 4.8-5.6 QG ARG 66 + H GLN 71 far 0 85 0 - 6.4-7.5 QB ALA 63 + H GLN 71 far 0 76 0 - 9.6-10.7 Violated in 20 structures by 0.53 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 0 assignments used, quality = 0.00: 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 2.5-3.0 290=100, 997/3.8=46, 2610/319=33, 291/315=30...(15) H ARG 48 - H LEU 73 far 0 76 0 - 9.3-10.2 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 2.5-3.0 289=98, 3.8/997=45, 319/2610=32, 315/291=29...(15) H ARG 70 - H ARG 74 far 0 60 0 - 4.5-5.4 H GLU 41 - H ARG 74 far 0 63 0 - 9.6-10.6 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 = 0.99: H TRP 72 + H ARG 74 OK 99 100 100 99 3.4-3.8 315/290=58, 2671/3.0=45, 234/4.6=42, 229/2647=42...(14) HZ2 TRP 72 - H ARG 74 far 0 93 0 - 8.0-8.5 QE PHE 47 - H ARG 74 far 0 87 0 - 8.9-9.4 Violated in 0 structures by 0.00 A. Peak 292 from n15no.peaks (9.83, 8.35, 112.81 ppm; 5.50 A increased from 4.81 A): 0 out of 1 assignment used, quality = 0.00: H GLU 76 + H ARG 74 far 0 100 0 - 5.6-5.8 Violated in 20 structures by 0.27 A. Peak 293 from n15no.peaks (8.02, 7.78, 114.15 ppm; 3.05 A): 1 out of 2 assignments used, quality = 1.00: H ARG 78 + H VAL 77 OK 100 100 100 100 1.9-2.1 295=100, 1027/1737=41, 296/294=32, 2759/2774=27...(12) H LEU 84 - H VAL 77 far 0 68 0 - 9.3-10.1 Violated in 0 structures by 0.00 A. Peak 294 from n15no.peaks (9.83, 7.78, 114.15 ppm; 3.23 A): 1 out of 1 assignment used, quality = 0.98: H GLU 76 + H VAL 77 OK 98 100 100 98 2.3-2.4 307=77, 296/295=39, 3.4/1017=39, 1741/1737=34...(12) 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 1.9-2.1 293=86, 1737/1027=38, 294/296=28, 2774/2759=25...(11) Violated in 0 structures by 0.00 A. Peak 296 from n15no.peaks (9.83, 8.03, 122.12 ppm; 4.00 A): 1 out of 1 assignment used, quality = 1.00: H GLU 76 + H ARG 78 OK 100 100 100 100 3.5-3.7 306=83, 294/295=74, 1741/1027=51, 3.0/300=45...(12) 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 4.4-4.5 4.6=100 Violated in 0 structures by 0.00 A. Peak 298 from n15no.peaks (4.62, 8.03, 122.12 ppm; 3.94 A): 1 out of 1 assignment used, quality = 0.97: HA ARG 78 + H ARG 78 OK 97 97 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 299 from n15no.peaks (4.39, 8.03, 122.12 ppm; 3.63 A): 0 out of 0 assignments used, quality = 0.00: Peak 300 from n15no.peaks (4.18, 8.03, 122.12 ppm; 4.86 A increased from 4.58 A): 1 out of 1 assignment used, quality = 0.94: HA GLU 76 + H ARG 78 OK 94 95 100 100 4.7-4.9 3.6/295=88, 3.0/296=81, 5.8/1027=49, 3.9/1023=49...(8) Violated in 4 structures by 0.00 A. Peak 301 from n15no.peaks (3.99, 8.03, 122.12 ppm; 4.92 A): 0 out of 2 assignments used, quality = 0.00: HB3 SER 79 + H ARG 78 far 0 100 0 - 6.5-7.3 HD2 PRO 75 + H ARG 78 far 0 100 0 - 6.8-7.1 Violated in 20 structures by 1.29 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 3.4-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 304 from n15no.peaks (3.99, 7.78, 114.15 ppm; 5.12 A): 0 out of 2 assignments used, quality = 0.00: HD2 PRO 75 + H VAL 77 far 0 100 0 - 6.5-6.9 HB3 SER 79 + H VAL 77 far 0 100 0 - 8.3-9.0 Violated in 20 structures by 1.46 A. Peak 305 from n15no.peaks (8.35, 9.83, 119.07 ppm; 5.50 A increased from 5.24 A): 0 out of 1 assignment used, quality = 0.00: H ARG 74 + H GLU 76 far 0 100 0 - 5.6-5.8 Violated in 20 structures by 0.27 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 3.5-3.7 296=100, 295/294=81, 1027/1741=58, 300/3.0=52...(12) H LEU 84 - H GLU 76 far 0 87 0 - 8.5-9.3 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 2.3-2.4 294=100, 295/296=47, 1017/3.4=46, 1737/1741=41...(12) Violated in 0 structures by 0.00 A. Peak 308 from n15no.peaks (4.33, 9.83, 119.07 ppm; 4.06 A): 1 out of 1 assignment used, quality = 0.92: HA PRO 75 + H GLU 76 OK 92 92 100 100 2.5-2.6 3.6=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 1 assignment used, quality = 1.00: HA GLU 76 + H GLU 76 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 310 from n15no.peaks (4.00, 9.83, 119.07 ppm; 4.95 A increased from 4.40 A): 1 out of 3 assignments used, quality = 1.00: HD2 PRO 75 + H GLU 76 OK 100 100 100 100 4.5-4.8 2.2/2719=79, 1.8/311=72, 5.6=69, 6.9/1010=35...(9) HA GLN 71 - H GLU 76 far 0 73 0 - 8.5-9.5 HB3 SER 79 - H GLU 76 far 0 99 0 - 9.0-9.3 Violated in 0 structures by 0.00 A. Peak 311 from n15no.peaks (3.20, 9.83, 119.07 ppm; 5.27 A increased from 4.44 A): 1 out of 2 assignments used, quality = 0.83: HD3 PRO 75 + H GLU 76 OK 83 83 100 100 4.9-5.0 1.8/310=88, 2.2/2719=86, 5.6=84, 6.9/1010=41...(9) QD ARG 74 - H GLU 76 far 0 100 0 - 5.5-6.4 Violated in 0 structures by 0.00 A. Peak 312 from n15no.peaks (4.30, 8.35, 112.81 ppm; 3.35 A): 0 out of 0 assignments used, quality = 0.00: Peak 313 from n15no.peaks (3.99, 8.35, 112.81 ppm; 3.52 A): 1 out of 2 assignments used, quality = 0.96: HD2 PRO 75 + H ARG 74 OK 96 100 98 99 3.2-3.5 1.8/994=72, 2706=63, 2684/4.0=35, 2687/314=33...(14) HA GLN 71 - H ARG 74 far 0 90 0 - 4.2-4.8 Violated in 4 structures by 0.01 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 1.9-3.1 2610=97, 2687/313=42, 319/290=41, 1188/2704=41...(15) 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 = 0.94: H TRP 72 + H LEU 73 OK 94 97 100 97 2.0-2.6 226=46, 228/750=36, 229/4.2=34, 291/290=25...(18) Violated in 0 structures by 0.00 A. Peak 316 from n15no.peaks (7.15, 7.99, 115.01 ppm; 4.51 A increased from 4.24 A): 1 out of 1 assignment used, quality = 0.59: HD1 TRP 72 + H LEU 73 OK 59 63 98 96 4.1-4.5 3.8/750=61, 50/3.6=49, 5.9=44, 5.9/315=39...(8) Violated in 1 structures by 0.00 A. Peak 317 from n15no.peaks (4.89, 7.99, 115.01 ppm; 4.50 A): 1 out of 1 assignment used, quality = 1.00: HA TRP 72 + H LEU 73 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 318 from n15no.peaks (4.30, 7.99, 115.01 ppm; 4.72 A): 0 out of 0 assignments used, quality = 0.00: Peak 319 from n15no.peaks (3.61, 7.99, 115.01 ppm; 4.43 A): 1 out of 1 assignment used, quality = 0.94: HA ARG 70 + H LEU 73 OK 94 98 100 95 3.0-4.1 2610/290=64, 1188/2703=38, 1904/753=32, 6.8/315=28...(9) 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 97 100 100 3.8-4.6 349=96, 347/322=60, 4.5/1031=58, 1067/1029=35...(6) 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 4.4-4.5 4.6=98, 3.0/328=87, 4.0/1035=65, 4.0/1036=41...(12) Violated in 0 structures by 0.00 A. Peak 322 from n15no.peaks (7.86, 8.54, 115.25 ppm; 4.75 A increased from 4.00 A): 1 out of 2 assignments used, quality = 0.96: H GLN 82 + H SER 79 OK 96 97 100 100 4.3-4.6 340=90, 347/349=63, 1056/1031=62, 342/2.9=35...(8) H GLU 85 - H SER 79 far 0 96 0 - 7.5-8.6 Violated in 0 structures by 0.00 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 = 0.92: HB3 SER 79 + H SER 79 OK 92 97 100 94 2.1-3.4 4.0=67, 1.8/327=33, 332/4.6=26, 6.1/328=18...(13) HD2 PRO 75 - H SER 79 far 0 95 0 - 8.2-8.8 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 2.9=100 HB2 SER 79 + H SER 79 OK 79 100 83 96 2.1-3.6 1.8/326=70, 4.0=64, 6.1/328=18, 6.7/1035=14...(13) HA VAL 77 - H SER 79 far 0 89 0 - 6.6-7.0 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 = 0.66: HA ARG 78 + H SER 79 OK 66 68 100 97 2.4-2.7 3.6=75, 3.0/1035=45, 3.0/321=31, 4.2/2833=21...(10) Violated in 0 structures by 0.00 A. Peak 329 from n15no.peaks (8.70, 9.09, 119.98 ppm; 4.61 A): 1 out of 1 assignment used, quality = 1.00: H GLU 81 + H LYS 80 OK 100 100 100 100 2.5-2.7 334=100, 1049/4.0=62, 1048/4.0=61, 1047/1041=47...(15) 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 2.9=100 HB2 SER 79 + H SER 79 OK 79 100 83 96 2.1-3.6 1.8/326=70, 4.0=64, 6.1/328=18, 6.7/1035=14...(13) HA VAL 77 - H SER 79 far 0 89 0 - 6.6-7.0 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 2.3-2.3 3.6=100 HB2 SER 79 + H LYS 80 OK 70 100 73 96 2.7-4.2 4.5=72, 1.8/332=67, 327/4.6=20, 344/334=15...(8) HA VAL 77 - H LYS 80 far 0 89 0 - 8.7-9.3 Violated in 0 structures by 0.00 A. Peak 332 from n15no.peaks (3.99, 9.09, 119.98 ppm; 4.38 A): 1 out of 2 assignments used, quality = 0.99: HB3 SER 79 + H LYS 80 OK 99 100 100 99 2.9-4.2 4.5=91, 326/4.6=52, 2846/334=38, 1.8/331=35...(6) HD2 PRO 75 - H LYS 80 far 0 100 0 - 5.9-6.6 Violated in 0 structures by 0.00 A. Peak 333 from n15no.peaks (3.79, 9.09, 119.98 ppm; 4.57 A): 1 out of 3 assignments used, quality = 1.00: HA LYS 80 + H LYS 80 OK 100 100 100 100 2.8-2.8 2.9=100 HA LEU 84 - H LYS 80 far 0 78 0 - 7.8-8.3 HA ARG 66 - H LYS 80 far 0 92 0 - 8.8-9.6 Violated in 0 structures by 0.00 A. Peak 334 from n15no.peaks (9.10, 8.71, 116.92 ppm; 4.08 A): 1 out of 1 assignment used, quality = 0.99: H LYS 80 + H GLU 81 OK 99 100 100 100 2.5-2.7 329=69, 4.0/1049=49, 4.0/1048=49, 1041/1047=36...(15) Violated in 0 structures by 0.00 A. Peak 335 from n15no.peaks (7.86, 8.71, 116.92 ppm; 3.45 A): 1 out of 2 assignments used, quality = 0.96: H GLN 82 + H GLU 81 OK 96 97 100 99 2.4-2.7 339=82, 347/350=35, 1062/4.0=34, 4.6/1050=31...(19) H GLU 85 - H GLU 81 far 0 96 0 - 5.2-5.8 Violated in 0 structures by 0.00 A. Peak 336 from n15no.peaks (8.25, 8.71, 116.92 ppm; 4.71 A): 1 out of 1 assignment used, quality = 0.95: H MET 83 + H GLU 81 OK 95 95 100 100 4.1-4.5 350=94, 347/335=78, 2918/3.0=59, 2903/3.6=56...(11) 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 = 0.96: H LEU 84 + H GLU 81 OK 96 97 100 99 4.6-4.9 2917/3.0=77, 353/336=66, 1080/1046=55, 2904/3.6=54 H ARG 78 - H GLU 81 far 0 97 0 - 8.6-9.0 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 = 0.99: H MET 83 + H GLN 82 OK 99 99 100 100 2.3-2.8 347=96, 350/335=34, 4.5/1056=32, 2918/3.6=28...(16) Violated in 0 structures by 0.00 A. Peak 339 from n15no.peaks (8.72, 7.85, 118.66 ppm; 3.61 A): 1 out of 1 assignment used, quality = 0.96: H GLU 81 + H GLN 82 OK 96 97 100 100 2.4-2.7 335=93, 4.0/1062=38, 350/347=36, 1050/4.6=33...(19) Violated in 0 structures by 0.00 A. Peak 340 from n15no.peaks (8.56, 7.85, 118.66 ppm; 4.72 A increased from 3.98 A): 1 out of 1 assignment used, quality = 0.93: H SER 79 + H GLN 82 OK 93 93 100 100 4.3-4.6 322=89, 1031/1056=59, 320/347=55, 2.9/342=36...(8) Violated in 0 structures by 0.00 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 = 0.98: HA SER 79 + H GLN 82 OK 89 100 95 93 4.3-4.6 2.9/340=60, 344/335=35, 5.4/2905=34, 1644/1646=29...(7) HB2 SER 79 + H GLN 82 OK 85 100 100 85 1.9-4.3 4.0/340=49, 3034/4.9=33, 6.5/2905=26, 344/335=20...(7) 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; 4.58 A increased from 3.85 A): 2 out of 2 assignments used, quality = 1.00: HA SER 79 + H GLU 81 OK 99 100 100 99 4.2-4.5 3.6/334=65, 3.0/346=60, 6.5/1049=31, 6.5/1048=31...(12) HB2 SER 79 + H GLU 81 OK 57 100 58 99 2.8-5.1 1.8/346=73, 4.5/334=53, 3034/5.1=33, 342/335=28...(11) 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 1 assignment used, quality = 1.00: HA GLU 81 + H GLU 81 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 346 from n15no.peaks (3.98, 8.71, 116.92 ppm; 4.82 A increased from 4.06 A): 1 out of 3 assignments used, quality = 0.87: HB3 SER 79 + H GLU 81 OK 87 89 100 99 2.8-4.8 2846=62, 4.5/334=58, 3.0/344=44, 1.8/344=31...(10) HA GLN 82 - H GLU 81 far 0 65 0 - 5.0-5.3 HD2 PRO 75 - H GLU 81 far 0 83 0 - 7.8-8.2 Violated in 0 structures by 0.00 A. Peak 347 from n15no.peaks (7.86, 8.24, 119.02 ppm; 3.25 A): 1 out of 2 assignments used, quality = 0.93: H GLN 82 + H MET 83 OK 93 97 100 96 2.3-2.8 338=74, 335/350=29, 1056/4.5=25, 3.6/2918=21...(14) H GLU 85 - H MET 83 far 0 96 0 - 3.8-4.2 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 2.4-2.7 353=85, 1078/4.0=36, 3025/1074=34, 1079/3014=29...(15) H ARG 78 - H MET 83 far 0 68 0 - 6.7-7.1 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 = 0.98: H SER 79 + H MET 83 OK 98 98 100 100 3.8-4.6 320=93, 322/347=59, 1031/4.5=56, 1029/1067=34...(6) H LEU 89 - H MET 83 far 0 73 0 - 9.0-9.5 Violated in 1 structures by 0.00 A. Peak 350 from n15no.peaks (8.71, 8.24, 119.02 ppm; 4.52 A): 1 out of 1 assignment used, quality = 1.00: H GLU 81 + H MET 83 OK 100 100 100 100 4.1-4.5 336=83, 335/347=78, 3.6/2903=50, 3.0/2918=49...(11) Violated in 0 structures by 0.00 A. Peak 351 from n15no.peaks (3.67, 8.24, 119.02 ppm; 3.56 A): 1 out of 1 assignment used, quality = 0.99: HA MET 83 + H MET 83 OK 99 99 100 100 2.8-2.9 2.9=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 3.5-3.6 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 2.4-2.7 348=94, 4.0/1078=39, 1074/3025=35, 3014/1079=34...(15) 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 2.6-2.9 355=90, 1087/1079=55, 3024/1080=32, 360/361=28...(11) H GLN 82 - H LEU 84 far 0 68 0 - 3.8-4.4 Violated in 0 structures by 0.00 A. Peak 355 from n15no.peaks (8.05, 7.87, 117.57 ppm; 3.37 A): 1 out of 1 assignment used, quality = 1.00: H LEU 84 + H GLU 85 OK 100 100 100 100 2.6-2.9 354=100, 1079/1087=58, 3025/3024=34, 353/356=30...(12) Violated in 0 structures by 0.00 A. Peak 356 from n15no.peaks (8.25, 7.87, 117.57 ppm; 4.69 A): 1 out of 1 assignment used, quality = 0.94: H MET 83 + H GLU 85 OK 94 95 100 100 3.8-4.2 353/354=82, 3.6/385=62, 3014/1087=59, 1074/3024=51...(10) Violated in 0 structures by 0.00 A. Peak 357 from n15no.peaks (7.57, 7.87, 117.57 ppm; 4.83 A increased from 4.54 A): 1 out of 1 assignment used, quality = 1.00: H LEU 87 + H GLU 85 OK 100 100 100 100 4.4-4.7 363/360=81, 3017/3.6=62, 3011/1087=58, 4.1/1088=50...(14) Violated in 0 structures by 0.00 A. Peak 358 from n15no.peaks (7.20, 7.87, 117.57 ppm; 3.48 A): 1 out of 2 assignments used, quality = 0.94: H LEU 86 + H GLU 85 OK 94 95 100 100 2.7-2.8 360=91, 383/3.6=33, 361/354=32, 3009/1087=32...(16) HZ PHE 47 - H GLU 85 far 0 76 0 - 7.5-8.1 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, 1109/3.2=43, 1108/3.2=37, 364/362=30...(16) 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 2.7-2.8 358=94, 3.6/383=36, 354/361=35, 1087/3009=33...(16) H GLN 82 - H LEU 86 far 0 68 0 - 5.8-6.6 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 4.0-4.2 354/360=79, 3.0/383=69, 3.6/382=67, 1079/3009=66...(10) Violated in 0 structures by 0.00 A. Peak 362 from n15no.peaks (8.97, 7.19, 118.75 ppm; 4.41 A): 1 out of 1 assignment used, quality = 1.00: H VAL 88 + H LEU 86 OK 100 100 100 100 4.0-4.3 364/359=73, 372/3.6=62, 370=52, 3.6/377=42...(17) 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, 3.2/1109=45, 3.2/1108=39, 362/364=32...(16) HZ PHE 47 - H LEU 87 far 0 92 0 - 4.6-4.9 Violated in 0 structures by 0.00 A. Peak 364 from n15no.peaks (8.97, 7.57, 121.37 ppm; 3.45 A): 1 out of 1 assignment used, quality = 0.96: H VAL 88 + H LEU 87 OK 96 96 100 100 2.4-2.6 369=88, 1123/1104=38, 3107/1110=35, 362/359=35...(19) 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 2.8-2.8 401=98, 4.3/1121=42, 3166/1122=38, 366/369=36...(18) H LEU 68 - H VAL 88 far 0 100 0 - 7.7-9.0 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 = 0.98: H LEU 89 + H LEU 87 OK 98 99 100 99 3.7-3.9 365/369=73, 3088/3.6=61, 4.3/1107=55, 3166/6.5=30...(10) H LEU 68 - H LEU 87 far 0 100 0 - 9.5-10.7 Violated in 0 structures by 0.00 A. Peak 367 from n15no.peaks (7.74, 8.96, 123.63 ppm; 4.89 A): 1 out of 2 assignments used, quality = 1.00: H GLU 90 + H VAL 88 OK 100 100 100 100 4.5-4.8 405=91, 404/401=78, 407/3.6=69, 3092/3093=47...(13) H ALA 63 - H VAL 88 far 0 90 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 368 from n15no.peaks (7.90, 8.96, 123.63 ppm; 4.92 A): 2 out of 2 assignments used, quality = 0.94: H GLN 91 + H VAL 88 OK 82 85 100 96 4.6-4.9 4.6/367=50, 3155/3.0=48, 1159/1122=47, 1150/321=43...(8) H GLU 85 + H VAL 88 OK 65 65 100 100 4.6-4.8 3.0/372=82, 4.5/362=56, 3.6/3020=55, 4.0/3015=49...(11) 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 2.4-2.6 364=96, 1104/1123=42, 1110/3107=38, 4.0/1119=38...(19) 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 = 1.00: H LEU 86 + H VAL 88 OK 100 100 100 100 4.0-4.3 362=98, 359/369=73, 3.6/372=62, 377/3.6=42...(17) HZ PHE 47 + H VAL 88 OK 92 92 100 100 2.9-3.5 321=84, 88/3.0=75, 294/3.9=56, 290/4.4=46...(10) 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 3.5-4.0 3045=97, 3151/1121=60, 3032/3.9=50, 3.6/362=47...(13) HA GLU 90 - H VAL 88 far 0 65 0 - 7.2-7.5 HA LEU 68 - H VAL 88 far 0 100 0 - 9.6-10.6 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 2.9-2.9 3.0=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 1 assignment used, quality = 1.00: HA LEU 86 + H LEU 87 OK 100 100 100 100 3.5-3.6 3.6=100 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 - 5.0-5.1 Violated in 20 structures by 1.19 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 5.2-5.4 3.0/359=98, 3.6/362=79, 6.0=74, 847/1097=71...(12) Violated in 0 structures by 0.00 A. Peak 378 from n15no.peaks (4.20, 7.19, 118.75 ppm; 3.58 A): 1 out of 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 1 assignment used, quality = 0.93: HA GLU 85 + H LEU 86 OK 93 93 100 100 3.5-3.5 3.6=100 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 = 0.94: HA GLN 82 + H LEU 86 OK 94 100 100 94 4.6-5.3 385/360=63, 5.3/382=58, 7.0/361=35, 8.2/3009=25 HA LEU 89 - H LEU 86 far 0 83 0 - 6.8-7.2 HA PRO 112 - H LEU 86 far 0 73 0 - 8.0-8.8 Violated in 3 structures by 0.01 A. Peak 382 from n15no.peaks (3.67, 7.19, 118.75 ppm; 3.96 A): 1 out of 1 assignment used, quality = 0.96: HA MET 83 + H LEU 86 OK 96 99 100 97 3.5-3.7 3062/3080=49, 2975/1098=45, 3.6/361=43, 5.4/383=29...(11) 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 3.8-4.0 3.6/360=68, 2.5/3009=63, 3.0/361=59, 3016=56...(13) HD3 PRO 112 - H LEU 86 far 0 63 0 - 5.3-5.8 HA LYS 80 - H LEU 86 far 0 96 0 - 6.8-8.0 HA ARG 66 - H LEU 86 far 0 78 0 - 6.8-8.0 HA LEU 62 - H LEU 86 far 0 100 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 384 from n15no.peaks (4.08, 7.87, 117.57 ppm; 3.49 A): 1 out of 2 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 85 far 0 78 0 - 8.7-10.4 Violated in 0 structures by 0.00 A. Peak 385 from n15no.peaks (3.94, 7.87, 117.57 ppm; 4.43 A increased from 3.73 A): 1 out of 3 assignments used, quality = 0.81: HA GLN 82 + H GLU 85 OK 81 96 100 84 3.8-4.4 3.6/356=53, 381/360=37, 7.0/354=25, 5.4/2916=17 HA LEU 89 - H GLU 85 far 0 100 0 - 7.5-7.9 HA LEU 65 - H GLU 85 far 0 76 0 - 9.5-10.5 Violated in 0 structures by 0.00 A. Peak 386 from n15no.peaks (3.78, 7.87, 117.57 ppm; 3.90 A): 1 out of 6 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 - 5.1-6.3 HA ARG 66 - H GLU 85 far 0 78 0 - 5.3-6.5 HD3 PRO 112 - H GLU 85 far 0 63 0 - 5.9-6.3 HA LEU 62 - H GLU 85 far 0 100 0 - 8.2-9.7 HA GLU 113 - H GLU 85 far 0 83 0 - 9.2-9.9 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 = 0.94: HA LEU 84 + H LEU 84 OK 92 92 100 100 2.7-2.8 3.0=100 HA LYS 80 + H LEU 84 OK 30 96 35 91 2.8-4.0 2861/1080=32, 2903/353=26, 2904=26, 3.6/337=24...(11) HA ARG 66 - H LEU 84 far 0 78 0 - 5.4-6.2 HD3 PRO 112 - H LEU 84 far 0 63 0 - 8.5-9.0 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 = 0.32: H GLN 64 + HE22 GLN 64 OK 32 99 33 100 5.6-5.7 188/1.7=94, 907/3.5=92, 908/3.5=91, 909/4.6=81...(10) H LEU 62 - HE22 GLN 64 far 0 100 0 - 7.9-8.1 Violated in 20 structures by 0.12 A. Peak 389 from n15no.peaks (4.23, 7.73, 121.10 ppm; 3.87 A increased from 3.44 A): 1 out of 4 assignments used, quality = 0.90: HA GLU 60 + H ALA 63 OK 90 97 100 93 3.3-3.8 2225/900=71, 5.3/2216=23, 5.6/897=23, ~863=20...(9) HA3 GLY 57 - H ALA 63 far 0 68 0 - 8.2-8.7 HA GLU 67 - H ALA 63 far 0 78 0 - 8.5-9.1 HA THR 56 - H ALA 63 far 0 85 0 - 9.9-10.5 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 5 assignments used, quality = 1.00: HA ALA 63 + H ALA 63 OK 100 100 100 100 2.7-2.8 2.9=100 HA GLN 64 - H ALA 63 far 0 87 0 - 5.1-5.4 HA TYR 52 - H ALA 63 far 0 100 0 - 8.6-9.4 HA GLU 85 - H ALA 63 far 0 60 0 - 8.7-10.4 HD2 PRO 58 - H ALA 63 far 0 97 0 - 9.4-9.9 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 3 assignments used, quality = 1.00: HA LEU 62 + H ALA 63 OK 100 100 100 100 3.5-3.6 3.6=100 HA GLU 113 - H ALA 63 far 0 83 0 - 7.3-7.8 HA ARG 66 - H ALA 63 far 0 78 0 - 7.3-7.6 Violated in 0 structures by 0.00 A. Peak 392 from n15no.peaks (4.26, 8.13, 118.48 ppm; 3.81 A): 0 out of 2 assignments used, quality = 0.00: HB THR 56 + H GLN 64 far 0 71 0 - 8.6-9.6 HA THR 56 + H GLN 64 far 0 96 0 - 9.8-10.7 Violated in 20 structures by 4.69 A. Peak 393 from n15no.peaks (4.12, 8.13, 118.48 ppm; 3.11 A): 1 out of 4 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 - 3.5-3.5 HA TYR 52 - H GLN 64 far 0 73 0 - 8.0-8.7 HA PHE 50 - H GLN 64 far 0 90 0 - 8.9-9.5 Violated in 0 structures by 0.00 A. Peak 394 from n15no.peaks (4.13, 6.87, 110.81 ppm; 5.50 A increased from 4.93 A): 1 out of 2 assignments used, quality = 0.87: HA GLN 64 + HE22 GLN 64 OK 87 95 93 100 5.4-5.7 396/1.7=89, 159/3.5=86, 3.0/924=84, 1336/3.5=84...(9) HA PHE 50 - HE22 GLN 64 far 0 99 0 - 8.7-10.3 Violated in 16 structures by 0.04 A. Peak 396 from n15no.peaks (4.12, 7.65, 110.83 ppm; 4.98 A increased from 4.68 A): 1 out of 4 assignments used, quality = 1.00: HA GLN 64 + HE21 GLN 64 OK 100 100 100 100 4.6-4.9 159/912=84, 1336/3.5=78, 3.0/915=78, 2.9/188=74...(9) HA ALA 63 - HE21 GLN 64 far 0 73 0 - 6.6-7.0 HA TYR 52 - HE21 GLN 64 far 0 73 0 - 8.1-9.5 HA PHE 50 - HE21 GLN 64 far 0 90 0 - 9.3-10.6 Violated in 0 structures by 0.00 A. Peak 397 from n15no.peaks (7.55, 7.65, 118.26 ppm; 3.37 A): 1 out of 1 assignment used, quality = 0.96: H ARG 46 + H PHE 47 OK 96 99 100 97 2.4-2.8 3.3/677=44, 4.6=40, 1961/4.4=28, 3.6/673=25...(19) Violated in 0 structures by 0.00 A. Peak 398 from n15no.peaks (8.59, 7.62, 108.98 ppm; 5.50 A increased from 5.03 A): 1 out of 1 assignment used, quality = 0.96: H GLU 60 + H GLY 57 OK 96 98 100 98 5.4-5.6 1776/827=74, 859/4.8=58, 2239/824=54, 4.0/823=36 Violated in 18 structures by 0.05 A. Peak 399 from n15no.peaks (6.90, 7.62, 108.98 ppm; 4.65 A): 0 out of 3 assignments used, quality = 0.00: HZ PHE 92 + H GLY 57 far 0 97 0 - 7.6-8.3 QD PHE 92 + H GLY 57 far 0 90 0 - 8.3-9.1 HE22 GLN 59 + H GLY 57 far 0 96 0 - 9.0-9.9 Violated in 20 structures by 2.54 A. Peak 400 from n15no.peaks (6.55, 7.62, 108.98 ppm; 5.05 A): 1 out of 1 assignment used, quality = 0.96: QE TYR 52 + H GLY 57 OK 96 96 100 100 3.7-4.9 2183/821=74, 48/4.8=63, 231/825=57, 236/827=57...(13) Violated in 0 structures by 0.00 A. Peak 401 from n15no.peaks (8.97, 8.51, 120.96 ppm; 3.62 A): 1 out of 1 assignment used, quality = 1.00: H VAL 88 + H LEU 89 OK 100 100 100 100 2.8-2.8 365=95, 1121/4.3=41, 1122/4.3=35, 364/366=35...(18) 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 2 assignments used, quality = 0.00: QE PHE 47 + H GLU 90 far 0 99 0 - 5.5-6.0 HH2 TRP 72 + H GLU 90 far 0 76 0 - 8.2-8.6 Violated in 20 structures by 1.03 A. Peak 403 from n15no.peaks (7.93, 7.75, 116.53 ppm; 3.70 A): 1 out of 2 assignments used, quality = 0.92: H GLN 91 + H GLU 90 OK 92 98 100 94 2.4-2.7 1157/3.3=54, 4.6=52, 413/406=31, 3155/6.9=14...(11) H ALA 115 - H GLU 90 far 0 83 0 - 9.0-9.5 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 1 assignment used, quality = 1.00: H LEU 89 + H GLU 90 OK 100 100 100 100 2.7-3.0 412=94, 4.0/1144=44, 1131/1146=44, 401/367=32...(15) Violated in 0 structures by 0.00 A. Peak 405 from n15no.peaks (8.96, 7.75, 116.53 ppm; 5.04 A increased from 4.75 A): 1 out of 1 assignment used, quality = 1.00: H VAL 88 + H GLU 90 OK 100 100 100 100 4.5-4.8 367=100, 401/404=80, 3.6/407=72, 3093/3092=50...(13) Violated in 0 structures by 0.00 A. Peak 406 from n15no.peaks (9.17, 7.75, 116.53 ppm; 5.05 A): 1 out of 1 assignment used, quality = 0.94: H PHE 92 + H GLU 90 OK 94 95 100 99 4.2-4.4 413/403=78, 2935/3.6=60, 1164/1143=58, 3158/6.9=31...(9) 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 2 assignments used, quality = 0.95: HA LEU 87 + H GLU 90 OK 95 100 100 95 3.3-3.7 847/3092=50, 3.6/367=47, 3204/1143=46, 5.4/408=30...(7) HA ALA 95 - H GLU 90 far 0 100 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 408 from n15no.peaks (4.18, 7.75, 116.53 ppm; 5.22 A increased from 4.40 A): 1 out of 1 assignment used, quality = 0.95: HA LEU 86 + H GLU 90 OK 95 96 100 100 4.5-5.3 3088/404=69, 1886/1146=66, 3087=61, 1888/1144=58...(7) Violated in 3 structures by 0.00 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 2.8-2.9 3.0=100 HA GLU 85 - H GLU 90 far 0 81 0 - 6.1-6.6 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 3 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 - 5.1-5.3 HA LEU 65 - H GLU 90 far 0 71 0 - 9.4-10.5 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 = 0.31: HD3 PRO 112 + H GLU 90 OK 31 65 50 96 5.4-5.7 470/404=79, 3754/1146=43, 3753/4.8=41, 3758/1144=38 HA3 GLY 94 - H GLU 90 far 0 78 0 - 6.4-7.3 HA LEU 93 - H GLU 90 far 0 65 0 - 7.4-7.7 HA2 GLY 94 - H GLU 90 far 0 98 0 - 7.5-8.4 HA LEU 84 - H GLU 90 far 0 90 0 - 7.7-8.2 HA LEU 62 - H GLU 90 far 0 100 0 - 8.7-9.8 HA ARG 66 - H GLU 90 far 0 81 0 - 9.2-10.1 Violated in 18 structures by 0.09 A. Peak 412 from n15no.peaks (7.76, 8.51, 120.96 ppm; 3.69 A): 1 out of 4 assignments used, quality = 0.97: H GLU 90 + H LEU 89 OK 97 97 100 100 2.7-3.0 404=97, 1144/4.0=44, 1146/1131=44, 405/401=30...(15) H GLY 94 - H LEU 89 far 0 87 0 - 7.0-7.7 H GLY 94 - H GLN 101 far 0 70 0 - 8.9-9.3 H ALA 63 - H LEU 89 far 0 60 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 413 from n15no.peaks (9.16, 7.92, 119.05 ppm; 3.53 A): 1 out of 1 assignment used, quality = 0.99: H PHE 92 + H GLN 91 OK 99 99 100 99 2.5-2.7 420=85, 427/3.0=28, 4.0/1158=27, 406/403=27...(14) 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 3 assignments used, quality = 0.88: HA ARG 48 + HE21 GLN 91 OK 88 97 100 91 1.9-4.4 1996=68, 1995/1.7=57, 3.4/1064=17, 5.4/416=10 HA ARG 66 - HE21 GLN 91 far 0 76 0 - 8.9-11.7 HD2 PRO 97 - HE21 GLN 91 far 0 100 0 - 9.1-11.9 Violated in 0 structures by 0.00 A. Peak 415 from n15no.peaks (3.97, 6.67, 114.91 ppm; 4.98 A): 2 out of 4 assignments used, quality = 0.96: HA GLN 91 + HE21 GLN 91 OK 94 100 100 94 2.2-4.3 1859=73, 1858/1.7=70, 427/7.0=17, 1860/447=11 HA PHE 92 + HE21 GLN 91 OK 28 81 43 82 3.8-6.3 3232/1720=35, 5.4/1859=34, 380/4.0=25, 8.3=22...(7) HA ARG 46 - HE21 GLN 91 far 0 98 0 - 7.5-8.9 HA PRO 112 - HE21 GLN 91 far 0 99 0 - 9.3-11.8 Violated in 0 structures by 0.00 A. Peak 416 from n15no.peaks (4.51, 6.67, 114.91 ppm; 5.47 A): 2 out of 3 assignments used, quality = 0.77: HA ALA 95 + HE21 GLN 91 OK 68 95 73 99 4.3-6.0 ~1719=80, 2.1/1064=71, ~1162=59, ~446=58 HA CYS 49 + HE21 GLN 91 OK 29 85 55 62 4.1-6.5 5.4/414=55, 6.0/1064=13 HA LEU 87 - HE21 GLN 91 far 0 92 0 - 6.9-9.6 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 1 assignment used, quality = 0.99: HE21 GLN 91 + HE22 GLN 91 OK 99 99 100 100 1.7-1.7 1.7=100 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 2.7-2.9 421=99, 444/429=53, 422/430=37, 440/4.5=35...(16) H LEU 62 - H PHE 92 far 0 81 0 - 7.3-8.4 H GLN 64 - H PHE 92 far 0 96 0 - 9.0-10.0 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 2.5-2.7 413=99, 3.0/427=31, 1158/4.0=30, 1157/1164=29...(15) H ALA 115 - H PHE 92 far 0 65 0 - 8.4-8.9 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 2.7-2.9 419=96, 429/444=52, 430/422=35, 4.5/440=35...(16) 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 1 assignment used, quality = 0.99: H LEU 93 + H GLY 94 OK 99 99 100 100 2.5-2.7 438=93, 765/1178=37, 4.0/1176=37, 439/431=35...(15) 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 1 assignment used, quality = 1.00: H GLY 94 + H ALA 95 OK 100 100 100 100 2.5-2.7 431=100, 1177/2.9=34, 3.0/450=33, 432/445=32...(17) 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 4 assignments used, quality = 0.99: QD PHE 92 + H PHE 92 OK 99 99 100 100 4.1-4.2 4.5=100 H LEU 96 - H PHE 92 far 0 71 0 - 6.5-7.1 HZ PHE 92 - H PHE 92 far 0 87 0 - 7.8-7.9 H PHE 50 - H PHE 92 far 0 92 0 - 8.1-8.8 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 = 1.00: QE PHE 47 + H PHE 92 OK 100 100 100 100 4.7-5.3 319/1171=70, 2397/2401=68, 98/4.6=65, 2762/1169=61...(9) H GLU 67 - H PHE 92 far 0 81 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 426 from n15no.peaks (7.62, 9.15, 120.25 ppm; 5.06 A): 1 out of 2 assignments used, quality = 1.00: H ALA 95 + H PHE 92 OK 100 100 100 100 4.5-4.8 449/3.0=87, 431/430=70, 439/421=68, 1111/1728=64...(13) HE21 GLN 101 - H PHE 92 far 0 100 0 - 7.7-8.7 Violated in 0 structures by 0.00 A. Peak 427 from n15no.peaks (3.98, 9.15, 120.25 ppm; 3.54 A): 2 out of 4 assignments used, quality = 1.00: HA GLN 91 + H PHE 92 OK 98 98 100 100 3.5-3.6 3.6=97, 3.0/413=55, 435/430=30, 1863/421=23...(14) HA PHE 92 + H PHE 92 OK 93 93 100 100 2.8-2.8 3.0=100 HA PRO 112 - H PHE 92 far 0 100 0 - 4.9-5.6 HA GLN 59 - H PHE 92 far 0 76 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 428 from n15no.peaks (3.76, 9.15, 120.25 ppm; 4.33 A): 0 out of 4 assignments used, quality = 0.00: HA LEU 93 + H PHE 92 far 0 100 0 - 5.3-5.4 HA3 GLY 94 + H PHE 92 far 0 100 0 - 5.6-6.0 HA LEU 62 + H PHE 92 far 0 73 0 - 5.6-6.6 HA LEU 84 + H PHE 92 far 0 99 0 - 8.8-9.3 Violated in 20 structures by 0.40 A. Peak 429 from n15no.peaks (3.08, 9.15, 120.25 ppm; 3.28 A): 1 out of 1 assignment used, quality = 0.82: HB2 PHE 92 + H PHE 92 OK 82 89 100 92 2.4-2.6 4.0=54, 444/421=37, 2.4/129=29, 437/430=16...(11) Violated in 0 structures by 0.00 A. Peak 430 from n15no.peaks (9.16, 7.78, 104.10 ppm; 4.73 A): 1 out of 1 assignment used, quality = 0.99: H PHE 92 + H GLY 94 OK 99 99 100 100 3.9-4.3 419/422=76, 3.6/435=71, 426/431=57, 4.0/437=52...(15) 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 2 assignments used, quality = 1.00: H ALA 95 + H GLY 94 OK 100 100 100 100 2.5-2.7 423=98, 1111/1725=34, 450/3.0=32, 445/432=31...(17) HE21 GLN 101 - H GLY 94 far 0 100 0 - 4.4-5.5 Violated in 0 structures by 0.00 A. Peak 432 from n15no.peaks (6.93, 7.78, 104.10 ppm; 4.39 A): 1 out of 2 assignments used, quality = 0.99: H LEU 96 + H GLY 94 OK 99 100 100 99 4.0-4.4 445/431=79, 3.6/1177=56, 3.6/434=44, 1188/1181=41...(8) QD PHE 92 - H GLY 94 far 0 93 0 - 4.9-5.6 Violated in 1 structures by 0.00 A. Peak 433 from n15no.peaks (6.70, 7.78, 104.10 ppm; 4.95 A increased from 4.66 A): 1 out of 3 assignments used, quality = 0.92: HE22 GLN 101 + H GLY 94 OK 92 96 98 98 4.5-4.9 456/3.0=83, 3302/3.0=59, 1209/1181=40, 447/431=31...(6) HE21 GLN 91 - H GLY 94 far 0 60 0 - 5.1-6.6 HE22 GLN 105 - H GLY 94 far 0 99 0 - 6.6-7.1 Violated in 1 structures by 0.01 A. Peak 434 from n15no.peaks (4.50, 7.78, 104.10 ppm; 5.29 A): 1 out of 2 assignments used, quality = 1.00: HA ALA 95 + H GLY 94 OK 100 100 100 100 5.1-5.3 3.0/431=97, 2.1/1177=93, 3.6/432=76, 6.2=63...(10) HA LEU 87 - H GLY 94 far 0 100 0 - 7.9-8.6 Violated in 0 structures by 0.00 A. Peak 435 from n15no.peaks (3.98, 7.78, 104.10 ppm; 3.92 A increased from 3.69 A): 1 out of 4 assignments used, quality = 0.97: HA GLN 91 + H GLY 94 OK 97 98 100 99 3.4-3.9 1861=78, 3220/3.0=56, 3.6/430=40, 1860/431=36...(9) HA PHE 92 - H GLY 94 far 0 93 0 - 4.4-4.8 HA PRO 112 - H GLY 94 far 0 100 0 - 7.0-7.8 HA GLN 105 - H GLY 94 far 0 100 0 - 9.9-10.5 Violated in 1 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: HA3 GLY 94 + H GLY 94 OK 99 99 100 100 2.3-2.3 3.0=98, 3.6/431=34, 3220/435=23, 4.4/1725=19...(12) HA2 GLY 94 + H GLY 94 OK 73 73 100 100 2.8-2.9 3.0=98, 3.6/431=34, 4.4/1725=19, 456/433=17...(11) HA LEU 93 - H GLY 94 far 0 96 0 - 3.5-3.6 HA LEU 62 - H GLY 94 far 0 89 0 - 9.3-10.2 Violated in 0 structures by 0.00 A. Peak 437 from n15no.peaks (3.10, 7.78, 104.10 ppm; 4.92 A increased from 4.63 A): 1 out of 1 assignment used, quality = 0.94: HB2 PHE 92 + H GLY 94 OK 94 100 95 99 4.6-5.0 444/422=80, 4.0/430=58, 6.3/435=39, 6.8/1176=35...(12) Violated in 1 structures by 0.00 A. Peak 438 from n15no.peaks (7.78, 8.13, 115.07 ppm; 3.50 A): 1 out of 2 assignments used, quality = 1.00: H GLY 94 + H LEU 93 OK 100 100 100 100 2.5-2.7 422=99, 1178/765=39, 1176/4.0=39, 431/439=36...(15) H ALA 117 - H LEU 93 far 0 85 0 - 9.4-10.3 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 2 assignments used, quality = 0.97: H ALA 95 + H LEU 93 OK 97 97 100 100 3.8-4.0 431/422=74, 449/3.6=63, 2.9/1726=53, 426/421=45...(16) HE21 GLN 101 - H LEU 93 far 0 100 0 - 5.0-6.2 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 3 assignments used, quality = 1.00: QD PHE 92 + H LEU 93 OK 100 100 100 100 2.8-3.3 2.4/444=75, 4.5=67, 3289/3294=44, 4.5/421=44...(18) H LEU 96 - H LEU 93 far 0 87 0 - 4.8-5.7 HZ PHE 92 - H LEU 93 far 0 71 0 - 6.8-7.1 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 - 7.2-7.7 Violated in 20 structures by 2.64 A. Peak 442 from n15no.peaks (3.98, 8.13, 115.07 ppm; 3.85 A): 1 out of 5 assignments used, quality = 0.93: HA PHE 92 + H LEU 93 OK 93 93 100 100 3.5-3.6 3.6=100 HA PRO 112 - H LEU 93 far 0 100 0 - 4.4-5.3 HA GLN 91 - H LEU 93 far 0 98 0 - 4.6-5.0 HB3 SER 111 - H LEU 93 far 0 92 0 - 9.5-10.2 HA GLN 105 - H LEU 93 far 0 100 0 - 9.7-10.4 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 2.8-2.9 3.0=100 HA3 GLY 94 - H LEU 93 far 0 99 0 - 4.8-5.0 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 = 0.97: HB2 PHE 92 + H LEU 93 OK 97 98 100 98 2.2-2.5 4.4=54, 2.4/440=54, 429/421=47, 437/422=30...(17) Violated in 0 structures by 0.00 A. Peak 445 from n15no.peaks (6.93, 7.61, 121.42 ppm; 3.21 A): 1 out of 2 assignments used, quality = 0.99: H LEU 96 + H ALA 95 OK 99 100 100 99 2.0-2.7 452=89, 3.6/1111=45, 432/431=31, 1185/3361=22...(11) QD PHE 92 - H ALA 95 far 0 93 0 - 5.1-5.5 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 = 0.97: HE22 GLN 91 + H ALA 95 OK 97 100 98 99 3.8-5.1 1719/1111=83, ~1720=62, ~1064=43, 1858/1860=42...(8) Violated in 2 structures by 0.00 A. Peak 447 from n15no.peaks (6.70, 7.61, 121.42 ppm; 5.50 A increased from 4.76 A): 2 out of 3 assignments used, quality = 0.86: HE22 GLN 101 + H ALA 95 OK 69 96 73 100 5.3-5.9 456/3.6=85, 433/431=76, 3302/3.6=63, 1209/1113=45 HE21 GLN 91 + H ALA 95 OK 55 60 93 100 4.2-5.6 1720/1111=92, 1.7/446=91, ~1719=70, 1859/1860=52...(8) HE22 GLN 105 - H ALA 95 far 0 99 0 - 7.8-8.5 Violated in 0 structures by 0.00 A. Peak 448 from n15no.peaks (4.51, 7.61, 121.42 ppm; 3.38 A): 1 out of 3 assignments used, quality = 0.95: HA ALA 95 + H ALA 95 OK 95 95 100 100 2.9-2.9 3.0=100 HA CYS 49 - H ALA 95 far 0 85 0 - 8.4-9.4 HA LEU 87 - H ALA 95 far 0 92 0 - 9.6-10.3 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 3 assignments used, quality = 0.95: HA PHE 92 + H ALA 95 OK 95 99 98 98 3.5-3.8 3232/2.9=55, 3241=53, 3.6/439=42, 3.0/426=39...(14) HA GLN 91 - H ALA 95 far 4 89 5 - 3.9-4.4 HA PRO 112 - H ALA 95 far 0 99 0 - 8.1-8.9 Violated in 1 structures by 0.01 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: HA3 GLY 94 + H ALA 95 OK 98 99 100 99 2.9-3.2 3.6=82, 3.0/431=54, 4.4/1111=36, 3220/1860=21...(17) HA2 GLY 94 + H ALA 95 OK 51 73 70 99 3.3-3.5 3.6=82, 3.0/431=54, 4.4/1111=36, 461/445=21...(16) HA LEU 93 - H ALA 95 far 0 96 0 - 3.5-4.1 HA LEU 62 - H ALA 95 far 0 89 0 - 9.0-9.7 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 8 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 - 6.6-6.7 HA GLN 105 - H GLN 101 far 0 58 0 - 8.2-8.7 HA GLN 82 - H LEU 89 far 0 100 0 - 8.6-9.2 QA GLY 127 - H GLN 101 far 0 70 0 - 8.8-20.9 QA GLY 106 - H GLN 101 far 0 87 0 - 9.3-9.5 HA ALA 115 - H GLN 101 far 0 78 0 - 9.4-10.2 HA ALA 116 - H GLN 101 far 0 56 0 - 9.8-10.8 Violated in 0 structures by 0.00 A. Peak 452 from n15no.peaks (7.62, 6.93, 119.17 ppm; 3.34 A): 1 out of 2 assignments used, quality = 1.00: H ALA 95 + H LEU 96 OK 100 100 100 100 2.0-2.7 445=100, 1111/3.6=49, 431/432=34, 3361/1185=26...(11) HE21 GLN 101 - H LEU 96 far 0 100 0 - 3.8-4.9 Violated in 0 structures by 0.00 A. Peak 453 from n15no.peaks (9.55, 8.50, 120.82 ppm; 4.81 A): 1 out of 1 assignment used, quality = 1.00: H GLU 99 + H GLN 101 OK 100 100 100 100 3.9-4.1 224/454=84, 466=80, 3.6/469=72, 3.0/2032=56...(12) 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 2.5-2.6 231=94, 235/1136=44, 1674/1677=25, 233/3491=21...(17) H ARG 103 - H GLN 101 far 0 97 0 - 4.0-4.3 QE PHE 47 - H LEU 89 far 0 87 0 - 5.2-5.8 H GLU 67 - H LEU 89 far 0 64 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 455 from n15no.peaks (3.77, 7.62, 112.44 ppm; 4.23 A increased from 3.56 A): 2 out of 4 assignments used, quality = 0.95: HA2 GLY 94 + HE21 GLN 101 OK 81 90 90 99 3.1-4.5 456/1.7=88, ~3302=47, ~433=36, 3340/1198=34...(12) HA LEU 93 + HE21 GLN 101 OK 74 83 100 90 3.0-4.1 2.9/1199=50, 3332/1201=41, 3260/1202=25, 1865=23...(7) HA3 GLY 94 - HE21 GLN 101 far 0 92 0 - 4.7-6.0 HA VAL 104 - HE21 GLN 101 far 0 71 0 - 7.0-8.1 Violated in 0 structures by 0.00 A. Peak 456 from n15no.peaks (3.77, 6.71, 112.45 ppm; 3.73 A): 1 out of 4 assignments used, quality = 0.83: HA2 GLY 94 + HE22 GLN 101 OK 83 90 100 92 2.4-3.5 3306=48, 1.8/3302=46, 3.0/433=36, 455/1.7=32...(7) HA3 GLY 94 - HE22 GLN 101 far 0 92 0 - 4.1-5.1 HA LEU 93 - HE22 GLN 101 far 0 83 0 - 4.2-5.4 HA VAL 104 - HE22 GLN 101 far 0 71 0 - 8.2-9.6 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 1 assignment used, quality = 1.00: H GLN 101 + H ALA 102 OK 100 100 100 100 2.8-2.9 467=99, 3535/1213=48, 3531/1214=44, 1793/2.9=42...(18) 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 2.5-2.6 230=98, 242/2.9=58, 244/3.6=30, 3583/1211=24...(19) H ILE 100 - H ALA 102 far 0 100 0 - 3.9-4.3 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 3.0-3.3 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 2 assignments used, quality = 0.99: HA LEU 96 + H LEU 96 OK 99 99 100 100 2.8-2.9 3.0=100 HA GLU 90 - H LEU 96 far 0 76 0 - 7.3-7.9 Violated in 0 structures by 0.00 A. Peak 461 from n15no.peaks (3.77, 6.93, 119.17 ppm; 3.92 A): 2 out of 3 assignments used, quality = 0.95: HA2 GLY 94 + H LEU 96 OK 83 90 98 94 3.5-3.7 3.6/445=62, 3.0/432=51, 3340/3.8=34, 6.5=22...(8) HA LEU 93 + H LEU 96 OK 71 83 90 95 3.1-4.3 3330/1185=47, 3332/1188=45, 3.6/432=45, 3274/3.6=30...(7) HA3 GLY 94 - H LEU 96 far 0 92 0 - 4.2-4.5 Violated in 0 structures by 0.00 A. Peak 462 from n15no.peaks (3.56, 6.93, 119.17 ppm; 5.50 A increased from 4.86 A): 0 out of 1 assignment used, quality = 0.00: HA GLN 101 + H LEU 96 far 2 100 3 - 5.6-6.0 Violated in 20 structures by 0.21 A. Peak 463 from n15no.peaks (3.23, 6.93, 119.17 ppm; 4.92 A): 1 out of 1 assignment used, quality = 1.00: HD3 PRO 97 + H LEU 96 OK 100 100 100 100 4.8-4.8 4.8=100 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 2.9-2.9 3.0=100 HA PRO 98 + H GLU 99 OK 100 100 100 100 3.5-3.5 3.6=100 HA ALA 102 - H GLU 99 far 0 73 0 - 7.2-7.5 HA ARG 103 - H GLU 99 far 0 68 0 - 8.6-9.1 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 3 assignments used, quality = 0.99: HD3 PRO 98 + H GLU 99 OK 99 100 100 99 3.8-3.9 2.5/1190=81, 5.6=66, 1.8/3444=64, 3398/6.2=35...(9) HD2 PRO 97 - H GLU 99 far 0 83 0 - 5.7-5.9 QA GLY 128 - H GLU 99 far 0 100 0 - 8.9-23.4 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 1 assignment used, quality = 1.00: H GLN 101 + H GLU 99 OK 100 100 100 100 3.9-4.1 453=100, 454/224=91, 469/3.6=80, 2032/3.0=67...(12) 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 2.8-2.9 457=93, 1213/4.1=44, 1214/4.1=40, 2.9/1793=39...(18) H GLY 106 - H GLN 101 far 0 78 0 - 8.2-8.3 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): 0 out of 3 assignments used, quality = 0.00: H LEU 96 + H GLN 101 far 0 100 0 - 5.9-6.1 QD PHE 92 + H LEU 89 far 0 77 0 - 6.5-6.8 QD PHE 92 + H GLN 101 far 0 93 0 - 8.3-9.3 Violated in 18 structures by 0.06 A. Peak 469 from n15no.peaks (4.16, 8.50, 120.82 ppm; 3.98 A increased from 3.53 A): 1 out of 4 assignments used, quality = 0.97: HA PRO 98 + H GLN 101 OK 97 100 98 100 3.9-4.0 3438=96, 3435/454=45, 3437/467=41, 3.6/453=41...(15) HA LEU 86 - H LEU 89 far 3 51 5 - 4.1-4.2 HA GLU 99 - H GLN 101 far 0 96 0 - 4.8-5.0 HA ARG 103 - H GLN 101 far 0 85 0 - 6.8-7.1 Violated in 3 structures by 0.01 A. Peak 470 from n15no.peaks (3.78, 8.50, 120.82 ppm; 4.14 A): 1 out of 12 assignments used, quality = 0.46: HD3 PRO 112 + H LEU 89 OK 46 51 98 93 3.5-4.2 2.3/3811=55, 411/404=34, 2.3/3813=33, 3758/4.0=24...(8) HA LEU 84 - H LEU 89 far 0 74 0 - 5.7-6.2 HA LEU 93 - H GLN 101 far 0 65 0 - 6.4-7.1 HA LEU 62 - H LEU 89 far 0 87 0 - 6.7-8.1 HA ARG 66 - H LEU 89 far 0 64 0 - 6.9-8.0 HA VAL 104 - H GLN 101 far 0 87 0 - 7.3-7.6 HA2 GLY 94 - H GLN 101 far 0 98 0 - 7.7-8.0 HA LEU 93 - H LEU 89 far 0 51 0 - 8.3-8.9 HA GLU 113 - H LEU 89 far 0 68 0 - 8.4-8.8 HA3 GLY 94 - H LEU 89 far 0 62 0 - 8.6-9.4 HA3 GLY 94 - H GLN 101 far 0 78 0 - 9.2-9.6 HA2 GLY 94 - H LEU 89 far 0 83 0 - 9.6-10.5 Violated in 3 structures by 0.01 A. Peak 471 from n15no.peaks (3.56, 8.50, 120.82 ppm; 3.53 A): 1 out of 1 assignment used, quality = 1.00: HA GLN 101 + H GLN 101 OK 100 100 100 100 2.7-2.7 2.9=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 3 assignments used, quality = 0.99: HB2 PHE 92 + H LEU 89 OK 99 100 100 99 4.9-5.4 3168/3.0=91, 3185/3198=66, 3238/1133=52, ~3192=51...(6) HA CYS 69 - H LEU 89 far 0 90 0 - 9.1-10.0 HD2 ARG 66 - H LEU 89 far 0 97 0 - 9.4-12.0 Violated in 3 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 5 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 - 4.7-5.2 HA PHE 92 - H LEU 89 far 0 83 0 - 6.9-7.3 HB3 SER 111 - H LEU 89 far 0 84 0 - 7.7-8.8 HA GLN 105 - H GLN 101 far 0 63 0 - 8.2-8.7 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 2.5-3.8 656/1194=76, 3523=71, 4089/3.4=71, 477/1.7=66...(17) Violated in 0 structures by 0.00 A. Peak 476 from n15no.peaks (4.16, 7.62, 112.44 ppm; 4.72 A): 0 out of 3 assignments used, quality = 0.00: HA PRO 98 + HE21 GLN 101 far 0 100 0 - 6.5-7.7 HA ARG 103 + HE21 GLN 101 far 0 85 0 - 8.7-9.8 HA GLU 99 + HE21 GLN 101 far 0 96 0 - 9.2-10.5 Violated in 20 structures by 1.74 A. Peak 477 from n15no.peaks (3.57, 6.71, 112.45 ppm; 4.97 A): 1 out of 2 assignments used, quality = 0.96: HA GLN 101 + HE22 GLN 101 OK 96 96 100 100 3.9-4.8 475/1.7=87, 656/3.4=79, 4089/3.4=79, 3.0/1205=77...(14) HD3 PRO 109 - HE22 GLN 101 far 0 68 0 - 8.7-9.9 Violated in 0 structures by 0.00 A. Peak 478 from n15no.peaks (4.16, 6.71, 112.45 ppm; 4.80 A): 0 out of 3 assignments used, quality = 0.00: HA PRO 98 + HE22 GLN 101 far 0 100 0 - 6.5-7.2 HA GLU 99 + HE22 GLN 101 far 0 96 0 - 9.8-10.5 HA ARG 103 + HE22 GLN 101 far 0 85 0 - 9.9-11.0 Violated in 20 structures by 1.96 A. Peak 479 from n15no.peaks (7.62, 6.71, 112.45 ppm; 2.40 A): 1 out of 2 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 - 5.3-5.9 Violated in 0 structures by 0.00 A. Peak 480 from n15no.peaks (6.72, 7.62, 112.44 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: HE22 GLN 101 + HE21 GLN 101 OK 100 100 100 100 1.7-1.7 1.7=100 HE22 GLN 105 - HE21 GLN 101 far 6 81 8 - 2.2-3.3 Violated in 0 structures by 0.00 A. Peak 481 from n15no.peaks (8.50, 7.62, 112.44 ppm; 5.24 A increased from 4.66 A): 1 out of 2 assignments used, quality = 0.95: H GLN 101 + HE21 GLN 101 OK 95 100 95 100 4.8-5.9 4109/1194=87, 4105/3.4=81, 2.9/475=81, 1135/4.6=71...(19) H ALA 116 - HE21 GLN 101 far 0 100 0 - 9.4-10.9 Violated in 1 structures by 0.03 A. Peak 482 from n15no.peaks (8.50, 6.71, 112.45 ppm; 5.50 A increased from 5.41 A): 0 out of 1 assignment used, quality = 0.00: H GLN 101 + HE22 GLN 101 far 5 100 5 - 5.5-6.4 Violated in 20 structures by 0.74 A. Peak 483 from n15no.peaks (4.74, 8.08, 118.45 ppm; 4.27 A): 0 out of 1 assignment used, quality = 0.00: HA PRO 97 + H ALA 102 far 0 68 0 - 7.0-7.1 Violated in 20 structures by 2.82 A. Peak 484 from n15no.peaks (4.14, 8.08, 118.45 ppm; 3.20 A): 1 out of 3 assignments used, quality = 0.98: HA ALA 102 + H ALA 102 OK 98 98 100 100 2.8-2.9 2.9=100 HA GLU 99 - H ALA 102 far 0 97 0 - 3.9-4.1 HA PRO 98 - H ALA 102 far 0 83 0 - 4.0-4.3 Violated in 0 structures by 0.00 A. Peak 485 from n15no.peaks (3.57, 8.08, 118.45 ppm; 4.11 A): 1 out of 2 assignments used, quality = 0.96: HA GLN 101 + H ALA 102 OK 96 96 100 100 3.5-3.6 3.6=100 HD3 PRO 109 - H ALA 102 far 0 68 0 - 9.8-10.1 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 = 0.96: H ARG 103 + H VAL 104 OK 96 97 100 98 2.4-2.7 239/3.6=42, 226=38, 495/637=32, 3568/3569=29...(17) H ILE 100 - H VAL 104 far 0 100 0 - 5.9-6.3 H TRP 72 - H GLU 41 far 0 62 0 - 7.5-8.9 HZ2 TRP 72 - H GLU 41 far 0 85 0 - 7.9-9.6 Violated in 0 structures by 0.00 A. Peak 487 from n15no.peaks (7.46, 8.02, 116.42 ppm; 3.75 A): 1 out of 3 assignments used, quality = 1.00: H GLN 107 + H ARG 108 OK 100 100 100 100 1.9-2.5 491=99, 1232/4.4=39, 529/4.8=29, 7.0/500=15...(7) HE21 GLN 107 - H ARG 108 poor 18 73 25 - 3.4-4.8 H SER 111 - H ARG 108 far 0 99 0 - 7.6-8.0 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 2.1-3.0 489/1.7=78, 3588/2.3=66, 3571=57, 3941/3919=44...(14) HD2 PRO 126 - HE22 GLN 107 far 0 81 0 - 9.6-19.0 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 1 assignment used, quality = 1.00: HA VAL 104 + HE21 GLN 107 OK 100 100 100 100 1.9-2.6 488/1.7=75, 3588/2.3=64, 3.0/1238=55, 3573=49...(15) 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 = 0.91: H GLY 106 + H GLN 107 OK 91 99 100 92 2.4-2.8 4.5=64, 5.2/1235=31, 4.5/509=30, 524/528=29...(7) H ALA 102 - H GLN 107 far 0 99 0 - 8.3-8.9 Violated in 0 structures by 0.00 A. Peak 491 from n15no.peaks (8.02, 7.46, 118.05 ppm; 3.50 A): 1 out of 1 assignment used, quality = 0.93: H ARG 108 + H GLN 107 OK 93 99 100 93 1.9-2.5 487=81, 4.4/1232=34, 4.8/529=25, 500/7.0=12...(7) Violated in 0 structures by 0.00 A. Peak 492 from n15no.peaks (7.46, 8.07, 106.66 ppm; 4.86 A): 2 out of 2 assignments used, quality = 1.00: H GLN 107 + H GLY 106 OK 100 100 100 100 2.4-2.8 4.5=100 HE21 GLN 107 + H GLY 106 OK 56 73 83 93 3.1-5.0 ~503=54, 506/2.5=36, 6.7/490=34, 508/6.0=27...(8) 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 2.6-2.8 4.5=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 2 assignments used, quality = 1.00: H VAL 104 + H GLN 105 OK 100 100 100 100 2.5-2.8 637=100, 726/1219=50, 728/3577=35, 486/495=33...(16) H ALA 115 - H GLN 105 far 0 73 0 - 9.7-10.2 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 = 0.87: H ARG 103 + H GLN 105 OK 87 87 100 100 3.9-4.1 486/637=73, 3.6/513=57, 3583/1219=47, 1794/1218=41...(15) H ILE 100 - H GLN 105 far 0 95 0 - 7.7-8.0 Violated in 3 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 3.8-4.1 1591=92, 1588/2.3=85, 1587/3.8=74, 2.1/1223=61...(9) HA PRO 98 - HE21 GLN 105 far 0 63 0 - 6.5-7.6 HA GLU 99 - HE21 GLN 105 far 0 87 0 - 8.6-9.1 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 3 assignments used, quality = 0.91: HA ALA 102 + HE22 GLN 105 OK 91 98 93 100 4.6-5.5 1588/2.3=95, 496/1.7=92, 1587/3.8=87, ~1223=63...(8) HA PRO 98 - HE22 GLN 105 far 0 83 0 - 6.9-8.3 HA GLU 99 - HE22 GLN 105 far 0 97 0 - 9.1-10.2 Violated in 13 structures by 0.04 A. Peak 498 from n15no.peaks (4.34, 8.02, 116.42 ppm; 3.90 A): 2 out of 2 assignments used, quality = 0.98: HA GLN 107 + H ARG 108 OK 95 95 100 100 3.4-3.5 3.6=100 HA ARG 108 + H ARG 108 OK 71 71 100 100 2.3-2.3 3.0=100 Violated in 0 structures by 0.00 A. Peak 499 from n15no.peaks (4.14, 8.02, 116.42 ppm; 3.42 A): 0 out of 1 assignment used, quality = 0.00: HA ALA 102 + H ARG 108 far 0 98 0 - 8.0-8.3 Violated in 20 structures by 4.71 A. Peak 500 from n15no.peaks (3.99, 8.02, 116.42 ppm; 4.25 A): 1 out of 3 assignments used, quality = 0.73: HA GLN 105 + H ARG 108 OK 73 95 100 77 3.1-3.8 3632/4.3=44, 3638/6.2=28, 3637/6.2=28, 7.0/491=22 HA ILE 100 - H ARG 108 far 0 73 0 - 9.7-10.2 HB3 SER 111 - H ARG 108 far 0 99 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 501 from n15no.peaks (3.64, 8.02, 116.42 ppm; 3.91 A): 1 out of 1 assignment used, quality = 0.63: HD2 PRO 109 + H ARG 108 OK 63 78 100 81 2.8-3.6 4.8=54, 2.3/1247=35, 3940/1251=14, 3939/1251=14 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 = 0.98: QA GLY 106 + HE22 GLN 107 OK 98 100 100 98 3.6-4.8 ~1232=57, 506/1.7=50, 4.3/504=43, 5.3/512=36...(10) HA GLN 105 - HE22 GLN 107 far 0 73 0 - 6.0-7.1 HA ALA 115 - HE22 GLN 107 far 0 95 0 - 6.4-7.7 QA GLY 121 - HE22 GLN 107 far 0 65 0 - 7.6-8.3 QA GLY 127 - HE22 GLN 107 far 0 87 0 - 7.6-19.2 HA ALA 116 - HE22 GLN 107 far 0 71 0 - 9.6-10.8 Violated in 4 structures by 0.00 A. Peak 504 from n15no.peaks (4.33, 6.90, 112.33 ppm; 5.50 A increased from 5.04 A): 1 out of 4 assignments used, quality = 0.92: HA GLN 107 + HE22 GLN 107 OK 92 99 93 100 3.7-5.7 508/1.7=95, 5.6=93, 4.3/503=66, ~1232=66...(8) HA ARG 108 - HE22 GLN 107 far 0 87 0 - 5.8-7.8 HA LEU 122 - HE22 GLN 107 far 0 76 0 - 6.4-7.8 HA ARG 123 - HE22 GLN 107 far 0 99 0 - 9.1-10.5 Violated in 6 structures by 0.03 A. Peak 505 from n15no.peaks (3.21, 7.49, 112.33 ppm; 5.26 A): 0 out of 0 assignments used, quality = 0.00: Peak 506 from n15no.peaks (3.96, 7.49, 112.33 ppm; 5.50 A increased from 4.66 A): 2 out of 5 assignments used, quality = 1.00: QA GLY 106 + HE21 GLN 107 OK 100 100 100 100 3.4-5.3 503/1.7=93, ~1232=72, 4.3/508=66, 7.7=37...(10) HA GLN 105 + HE21 GLN 107 OK 22 89 25 98 5.0-6.9 5.4/489=59, ~512=54, 6.2/1238=47, 4.3/1240=38...(10) HA ALA 115 - HE21 GLN 107 far 12 83 15 - 5.3-6.9 QA GLY 121 - HE21 GLN 107 far 0 83 0 - 7.4-9.4 QA GLY 127 - HE21 GLN 107 far 0 97 0 - 7.8-18.8 Violated in 0 structures by 0.00 A. Peak 507 from n15no.peaks (4.18, 7.49, 112.33 ppm; 5.50 A increased from 4.83 A): 2 out of 2 assignments used, quality = 0.94: HA ARG 103 + HE21 GLN 107 OK 80 100 90 89 4.2-6.0 5.4/489=59, 6.6/1238=42, 4.9/1240=34, ~1243=24 HA LEU 118 + HE21 GLN 107 OK 69 99 73 97 4.9-7.0 3.0/1239=79, 3.8/3915=73, 3.8/3920=40 Violated in 0 structures by 0.00 A. Peak 508 from n15no.peaks (4.33, 7.49, 112.33 ppm; 4.79 A increased from 4.50 A): 1 out of 4 assignments used, quality = 0.94: HA GLN 107 + HE21 GLN 107 OK 94 99 98 97 4.3-4.8 504/1.7=62, 5.6=61, ~1232=51, 4.3/506=36...(9) HA ARG 108 - HE21 GLN 107 far 0 87 0 - 5.3-6.8 HA LEU 122 - HE21 GLN 107 far 0 76 0 - 7.1-9.0 HA ARG 123 - HE21 GLN 107 far 0 99 0 - 9.8-11.7 Violated in 0 structures by 0.00 A. Peak 509 from n15no.peaks (8.58, 7.46, 118.05 ppm; 5.04 A): 1 out of 1 assignment used, quality = 0.99: H GLN 105 + H GLN 107 OK 99 99 100 100 4.0-4.5 3.6/528=74, 3.6/1235=74, 4.5/490=65, 1216/6.8=40...(8) 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 3 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 - 9.3-10.8 HZ PHE 92 - HE21 GLN 107 far 0 97 0 - 9.5-11.5 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 = 0.87: H GLN 105 + HE22 GLN 107 OK 87 92 98 98 4.9-5.5 3.6/488=80, 5.3/503=55, 4.4/1243=36, 509/6.7=24...(7) Violated in 1 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 = 0.98: HA ALA 102 + H GLN 105 OK 98 98 100 100 3.5-3.8 1594=69, 1587/1216=63, 3.6/495=46, 1586/1219=46...(12) HA PRO 98 - H GLN 105 far 0 83 0 - 8.2-8.6 HA GLU 99 - H GLN 105 far 0 97 0 - 8.4-8.6 Violated in 3 structures by 0.01 A. Peak 514 from n15no.peaks (3.98, 8.58, 118.94 ppm; 3.30 A): 1 out of 2 assignments used, quality = 1.00: HA GLN 105 + H GLN 105 OK 100 100 100 100 2.8-2.8 3.0=100 QA GLY 106 - H GLN 105 far 0 65 0 - 4.4-4.6 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 HA2 GLY 94 - H GLN 105 far 0 95 0 - 9.1-9.8 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 = 0.81: HA GLN 101 + H GLN 105 OK 81 85 98 98 3.8-4.2 738/637=66, 3598/3577=47, 3597/1219=40, 244/495=39...(7) HD3 PRO 109 - H GLN 105 far 0 85 0 - 5.4-5.8 Violated in 1 structures by 0.01 A. Peak 517 from n15no.peaks (3.99, 7.26, 110.68 ppm; 4.94 A): 1 out of 2 assignments used, quality = 0.83: HA GLN 105 + HE21 GLN 105 OK 83 83 100 100 2.4-4.1 5.2=87, 460/2.3=82, ~3605=53, ~1215=52...(6) HA ILE 100 - HE21 GLN 105 far 0 89 0 - 7.1-7.8 Violated in 0 structures by 0.00 A. Peak 518 from n15no.peaks (3.70, 7.26, 110.68 ppm; 5.43 A): 0 out of 0 assignments used, quality = 0.00: Peak 519 from n15no.peaks (3.14, 7.26, 110.68 ppm; 5.50 A): 1 out of 1 assignment used, quality = 0.78: HD3 ARG 108 + HE21 GLN 105 OK 78 99 100 79 4.8-5.5 3637/517=67, 3640/7.3=36 Violated in 9 structures by 0.01 A. Peak 520 from n15no.peaks (3.99, 6.70, 110.68 ppm; 5.50 A): 1 out of 4 assignments used, quality = 0.95: HA GLN 105 + HE22 GLN 105 OK 95 95 100 100 3.3-4.1 5.2=100 HA ILE 100 - HE22 GLN 105 far 0 73 0 - 7.9-8.3 HA PRO 112 - HE22 GLN 105 far 0 99 0 - 9.2-10.4 HA PHE 92 - HE22 GLN 105 far 0 99 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 521 from n15no.peaks (3.74, 6.70, 110.68 ppm; 5.50 A): 1 out of 2 assignments used, quality = 0.85: HA LEU 93 + HE22 GLN 105 OK 85 97 95 92 5.0-5.6 881/1231=73, 3.9/1230=71 HA3 GLY 94 - HE22 GLN 105 far 0 92 0 - 7.3-7.8 Violated in 18 structures by 0.04 A. Peak 522 from n15no.peaks (4.14, 8.07, 106.66 ppm; 5.10 A): 1 out of 2 assignments used, quality = 0.98: HA ALA 102 + H GLY 106 OK 98 98 100 100 4.7-5.0 1587/4.0=78, 513/4.5=67, 1588/4.3=65, 1586/5.2=52...(7) HA GLU 99 - H GLY 106 far 0 97 0 - 9.4-9.7 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 2 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 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 2 assignments used, quality = 0.82: HA VAL 104 + H GLY 106 OK 82 85 100 97 3.8-4.0 528/490=76, 6.9=47, 3588/6.7=34, 7.2/522=33...(6) QA GLY 128 - H GLY 106 far 0 78 0 - 9.8-25.9 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 2.9=100 HA ARG 108 - H GLN 107 far 0 71 0 - 4.1-4.8 Violated in 0 structures by 0.00 A. Peak 526 from n15no.peaks (4.13, 7.46, 118.05 ppm; 4.07 A): 0 out of 1 assignment used, quality = 0.00: HA ALA 102 + H GLN 107 far 0 99 0 - 7.1-7.6 Violated in 20 structures by 3.24 A. Peak 527 from n15no.peaks (3.97, 7.46, 118.05 ppm; 3.42 A): 1 out of 2 assignments used, quality = 0.83: QA GLY 106 + H GLN 107 OK 83 83 100 100 2.7-2.9 2.5=100 HA GLN 105 - H GLN 107 far 0 100 0 - 3.5-4.5 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 3 assignments used, quality = 0.83: HA VAL 104 + H GLN 107 OK 83 85 100 98 3.0-3.7 2.3/1235=68, 3.6/509=41, 3588/1232=38, 524/490=35...(10) QA GLY 128 - H GLN 107 far 0 78 0 - 9.0-25.5 HA3 GLY 110 - H GLN 107 far 0 100 0 - 9.6-10.2 Violated in 0 structures by 0.00 A. Peak 529 from n15no.peaks (3.61, 7.46, 118.05 ppm; 4.57 A increased from 4.30 A): 1 out of 1 assignment used, quality = 0.88: HD3 PRO 109 + H GLN 107 OK 88 97 98 93 4.1-4.6 4.8/491=55, 3616/3.2=54, 1.8/3707=28, 3708=20...(8) Violated in 0 structures by 0.00 A. Peak 530 from n15no.peaks (3.23, 7.46, 118.05 ppm; 5.50 A increased from 5.32 A): 1 out of 1 assignment used, quality = 0.70: QD ARG 103 + H GLN 107 OK 70 87 100 80 4.3-5.5 6.1/1235=51, 7.2/528=39, 7.6/509=32 Violated in 4 structures by 0.00 A. Peak 531 from n15no.peaks (7.91, 7.83, 119.62 ppm; 2.86 A): 1 out of 2 assignments used, quality = 0.90: H VAL 119 + H LEU 118 OK 90 100 100 90 2.6-2.7 1313/3921=30, 1311/3.9=26, 4.6=23, 1310/3.9=21...(14) H VAL 119 - H ARG 123 far 0 46 0 - 5.8-6.4 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 1 assignment used, quality = 1.00: H ASP 120 + H VAL 119 OK 100 100 100 100 2.7-2.8 599=100, 807/1312=38, 3968/3967=36, 806/3979=35...(14) 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 2 assignments used, quality = 0.99: H ALA 116 + H ALA 117 OK 99 100 100 99 2.5-2.6 631=85, 1662/1294=52, 1693/1695=34, 982/1295=26...(17) H GLN 59 - H ALA 117 far 0 85 0 - 6.6-7.2 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 2.6-2.8 1277/1282=43, 4.6=25, 1689/2.9=24, 536/564=21...(14) H LEU 118 - H ALA 115 far 0 100 0 - 5.1-5.3 Violated in 1 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 99 100 100 2.4-2.7 536=86, 1269/1280=35, 4.0/3828=32, 564/534=30...(20) H GLY 110 - H GLU 114 far 0 100 0 - 6.4-6.7 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 2.4-2.7 535=99, 1280/1269=39, 3828/3829=36, 534/564=35...(21) H LEU 118 - H GLU 113 far 0 100 0 - 8.4-8.7 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 2.5-2.6 538=81, 3.6/553=33, 3.9/1261=32, 559/2.9=25...(18) H GLU 113 - H SER 111 far 0 99 0 - 5.3-5.6 Violated in 0 structures by 0.00 A. Peak 538 from n15no.peaks (7.45, 8.92, 107.40 ppm; 3.51 A): 1 out of 2 assignments used, quality = 0.99: H SER 111 + H GLY 110 OK 99 99 100 100 2.5-2.6 537=99, 553/3.6=38, 1261/3.9=37, 2.9/559=29...(18) H GLN 107 - H GLY 110 far 0 92 0 - 7.4-8.0 Violated in 0 structures by 0.00 A. Peak 539 from n15no.peaks (7.82, 8.92, 107.40 ppm; 5.09 A): 0 out of 2 assignments used, quality = 0.00: H GLU 114 + H GLY 110 far 0 100 0 - 6.4-6.7 H LEU 118 + H GLY 110 far 0 98 0 - 8.6-8.9 Violated in 20 structures by 1.25 A. Peak 540 from n15no.peaks (7.93, 8.92, 107.40 ppm; 5.48 A increased from 5.16 A): 1 out of 1 assignment used, quality = 0.95: H ALA 115 + H GLY 110 OK 95 95 100 100 4.9-5.5 566/537=84, 1283/3.9=82, 573/3.6=60, 3704/3.9=58...(12) Violated in 0 structures by 0.00 A. Peak 541 from n15no.peaks (7.83, 7.45, 111.47 ppm; 4.50 A increased from 4.00 A): 1 out of 2 assignments used, quality = 1.00: H GLU 114 + H SER 111 OK 100 100 100 100 4.1-4.3 563=100, 534/566=74, 3.4/3857=73, 3869/1259=58...(12) H LEU 118 - H SER 111 far 0 100 0 - 8.1-8.4 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 3.6-4.0 566=100, 1282/3857=68, 1284/1263=57, 534/563=57...(16) H GLN 91 - H SER 111 far 0 73 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 543 from n15no.peaks (7.94, 8.93, 117.42 ppm; 4.74 A increased from 4.47 A): 1 out of 2 assignments used, quality = 1.00: H ALA 115 + H GLU 113 OK 100 100 100 100 4.3-4.5 564=100, 534/535=88, 567/2.9=64, 3804/3.6=61...(18) H GLN 91 - H GLU 113 far 0 73 0 - 9.2-10.0 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 4.8-4.9 634=100, 975/2.9=90, 565/564=74, 1662/1663=72...(15) H LEU 89 - H GLU 113 far 0 100 0 - 6.5-6.8 H GLN 59 - H GLU 113 far 0 85 0 - 9.3-9.9 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 4.2-4.5 2.9/550=75, 3732/549=68, 2.9/3725=63, 572/535=51...(10) Violated in 0 structures by 0.00 A. Peak 547 from n15no.peaks (3.80, 8.93, 117.42 ppm; 3.30 A): 1 out of 5 assignments used, quality = 1.00: HA GLU 113 + H GLU 113 OK 100 100 100 100 2.8-2.9 2.9=100 HD3 PRO 112 - H GLU 113 far 0 100 0 - 3.8-3.9 HA LEU 62 - H GLU 113 far 0 83 0 - 7.1-7.9 HA3 GLY 110 - H GLU 113 far 0 87 0 - 8.1-8.5 HA ARG 66 - H GLU 113 far 0 100 0 - 9.4-10.3 Violated in 0 structures by 0.00 A. Peak 548 from n15no.peaks (3.98, 8.93, 117.42 ppm; 3.86 A): 1 out of 5 assignments used, quality = 1.00: HA PRO 112 + H GLU 113 OK 100 100 100 100 3.5-3.6 3.6=100 HB3 SER 111 - H GLU 113 far 0 92 0 - 4.2-4.7 HA GLN 59 - H GLU 113 far 0 76 0 - 7.2-7.9 HA GLN 82 - H GLU 113 far 0 68 0 - 8.8-9.7 HA PHE 92 - H GLU 113 far 0 93 0 - 8.8-9.7 Violated in 0 structures by 0.00 A. Peak 549 from n15no.peaks (4.13, 8.93, 117.42 ppm; 3.77 A): 1 out of 2 assignments used, quality = 0.98: HD2 PRO 112 + H GLU 113 OK 98 99 100 99 2.6-2.7 2.3/3814=44, 3771/1268=43, 3815=42, 3763/550=40...(13) HA ALA 63 - H GLU 113 far 0 71 0 - 9.5-10.1 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 1 assignment used, quality = 0.94: HB2 SER 111 + H GLU 113 OK 94 100 95 99 2.7-4.0 3736=69, 1.8/3725=56, 2.9/545=49, 3763/549=46...(10) Violated in 3 structures by 0.02 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 2.9-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 553 from n15no.peaks (4.47, 7.45, 111.47 ppm; 4.11 A increased from 3.87 A): 1 out of 1 assignment used, quality = 0.97: HA PRO 109 + H SER 111 OK 97 97 100 100 3.9-4.2 2.3/1261=74, 3.6/537=65, 473/3857=57, 2.3/3702=51...(15) Violated in 5 structures by 0.01 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 3.4-3.8 4.0=98, 1.8/557=77, 3734/4.8=37, 3728/4.8=36...(8) HA ARG 108 - H SER 111 far 0 100 0 - 6.1-6.3 HA GLN 107 - H SER 111 far 0 90 0 - 9.7-10.1 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 2 assignments used, quality = 0.00: HA GLU 114 + H SER 111 far 0 100 0 - 5.5-5.8 HA GLU 85 + H SER 111 far 0 98 0 - 8.2-8.9 Violated in 20 structures by 1.54 A. Peak 557 from n15no.peaks (3.99, 7.45, 111.47 ppm; 3.86 A): 1 out of 3 assignments used, quality = 1.00: HB3 SER 111 + H SER 111 OK 100 100 100 100 2.6-2.7 4.0=92, 1.8/554=73, 3722/3.5=41, 3739/1261=35...(9) HA PRO 112 - H SER 111 far 0 93 0 - 5.0-5.2 HA GLN 105 - H SER 111 far 0 83 0 - 8.7-9.5 Violated in 0 structures by 0.00 A. Peak 558 from n15no.peaks (3.82, 7.45, 111.47 ppm; 3.63 A): 1 out of 4 assignments used, quality = 1.00: HA3 GLY 110 + H SER 111 OK 100 100 100 100 3.2-3.3 3.5=100 HD3 PRO 112 - H SER 111 far 0 97 0 - 4.9-5.0 HA GLU 113 - H SER 111 far 0 87 0 - 7.3-7.5 HA VAL 104 - H SER 111 far 0 85 0 - 8.7-9.4 Violated in 0 structures by 0.00 A. Peak 559 from n15no.peaks (5.00, 8.92, 107.40 ppm; 5.17 A): 1 out of 1 assignment used, quality = 0.90: HA SER 111 + H GLY 110 OK 90 90 100 100 4.9-5.1 2.9/537=96, 5.7=74, ~3722=44, 3737/1258=39...(6) 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 1 assignment used, quality = 0.97: HA PRO 109 + H GLY 110 OK 97 97 100 100 3.6-3.6 3.6=100 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: HA2 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 - 3.7-3.9 HB2 SER 111 - H GLY 110 far 0 95 0 - 6.0-6.3 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: HA3 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 - 7.2-7.9 HA GLU 113 - H GLY 110 far 0 87 0 - 9.4-9.6 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 4.1-4.3 541=94, 566/534=71, 3857/3.4=71, 1259/3869=54...(12) Violated in 2 structures by 0.00 A. Peak 564 from n15no.peaks (8.93, 7.95, 121.30 ppm; 4.67 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 4.3-4.5 543=95, 536/534=86, 2.9/567=63, 3.6/3804=62...(18) H GLY 110 - H ALA 115 far 0 97 0 - 4.9-5.5 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 3 assignments used, quality = 0.99: H ALA 116 + H ALA 115 OK 99 100 100 100 2.7-2.7 630=87, 982/2.9=50, 2.9/1285=31, 3874/3.6=29...(17) H LEU 89 - H ALA 115 far 0 100 0 - 8.4-8.7 H GLN 59 - H ALA 115 far 0 85 0 - 9.3-9.9 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 3.6-4.0 542=86, 3857/1282=63, 563/534=52, 1263/1284=52...(16) H GLN 107 - H ALA 115 far 0 99 0 - 9.4-9.8 Violated in 2 structures by 0.00 A. Peak 567 from n15no.peaks (3.80, 7.95, 121.30 ppm; 4.83 A increased from 4.07 A): 1 out of 5 assignments used, quality = 1.00: HA GLU 113 + H ALA 115 OK 100 100 100 100 4.7-4.8 3.6/534=87, 2.9/564=69, 3842/1285=67, 3824/565=66...(16) HD3 PRO 112 - H ALA 115 far 0 100 0 - 5.9-6.1 HA3 GLY 110 - H ALA 115 far 0 87 0 - 6.7-7.1 HA VAL 104 - H ALA 115 far 0 100 0 - 7.5-8.1 HA LEU 62 - H ALA 115 far 0 83 0 - 9.2-10.0 Violated in 3 structures by 0.00 A. Peak 568 from n15no.peaks (4.09, 7.95, 121.30 ppm; 3.57 A): 1 out of 2 assignments used, quality = 1.00: HA GLU 114 + H ALA 115 OK 100 100 100 100 3.6-3.6 3.6=100 HA GLU 85 - H ALA 115 far 0 90 0 - 8.7-9.2 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 6 assignments used, quality = 0.95: HA ALA 115 + H ALA 115 OK 95 95 100 100 2.8-2.8 2.9=100 HA ALA 116 - H ALA 115 far 0 71 0 - 5.3-5.3 HA LEU 89 - H ALA 115 far 0 93 0 - 5.9-6.2 HA GLN 59 - H ALA 115 far 0 99 0 - 8.4-9.1 HA GLN 105 - H ALA 115 far 0 73 0 - 9.4-9.9 QA GLY 121 - H ALA 115 far 0 65 0 - 9.9-10.4 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 2 assignments used, quality = 0.97: HA GLU 114 + H GLU 114 OK 97 97 100 100 2.8-2.9 3.0=100 HA GLU 85 - H GLU 114 far 0 73 0 - 7.5-7.9 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 5 assignments used, quality = 1.00: HA GLU 113 + H GLU 114 OK 100 100 100 100 3.5-3.5 3.6=100 HD3 PRO 112 - H GLU 114 far 0 96 0 - 5.1-5.3 HA3 GLY 110 - H GLU 114 far 0 71 0 - 7.1-7.4 HA LEU 62 - H GLU 114 far 0 95 0 - 8.9-9.8 HA VAL 104 - H GLU 114 far 0 100 0 - 10.0-10.7 Violated in 0 structures by 0.00 A. Peak 572 from n15no.peaks (5.02, 7.83, 120.84 ppm; 5.14 A): 1 out of 1 assignment used, quality = 1.00: HA SER 111 + H GLU 114 OK 100 100 100 100 4.5-4.7 2.9/563=80, 545/535=73, 4.8/3803=47, ~3857=45...(13) Violated in 0 structures by 0.00 A. Peak 573 from n15no.peaks (4.47, 7.95, 121.30 ppm; 5.50 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 5.1-5.5 2.3/1283=100, 2.3/3704=94, 473/1282=93, 553/566=77...(11) Violated in 1 structures by 0.00 A. Peak 574 from n15no.peaks (7.84, 7.76, 120.22 ppm; 2.68 A increased from 2.52 A): 1 out of 2 assignments used, quality = 0.81: H LEU 118 + H ALA 117 OK 81 100 100 82 2.6-2.6 1694/1695=43, 4.5=21, 1305/1297=19, 3912/1293=19...(10) H GLU 114 - H ALA 117 far 0 98 0 - 4.7-5.0 Violated in 0 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 5 assignments used, quality = 0.71: HA GLU 113 + H ALA 117 OK 71 71 100 100 4.6-5.0 1623/1294=91, 975/533=85, 5.4/577=56, 5.3/1292=46...(7) HD3 PRO 58 - H ALA 117 far 0 99 0 - 7.5-8.0 HA VAL 104 - H ALA 117 far 0 68 0 - 8.2-8.9 QA GLY 128 - H ALA 117 far 0 92 0 - 8.5-21.5 HD3 PRO 112 - H ALA 117 far 0 89 0 - 9.3-9.6 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 3 assignments used, quality = 0.96: HA ALA 116 + H ALA 117 OK 96 96 100 100 3.5-3.5 3.6=100 HA ALA 115 - H ALA 117 far 0 73 0 - 3.9-4.1 HA LEU 89 - H ALA 117 far 0 76 0 - 9.1-9.6 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 3 assignments used, quality = 0.69: HA GLU 114 + H ALA 117 OK 69 73 100 94 3.3-3.5 2062/1296=61, 2.5/1292=41, 3874/533=33, 5.0/1295=26...(7) HD2 PRO 58 - H ALA 117 far 0 83 0 - 7.6-8.1 HD2 PRO 112 - H ALA 117 far 0 78 0 - 8.5-8.9 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 2 assignments used, quality = 0.96: HA ALA 117 + H ALA 117 OK 96 96 100 100 2.8-2.9 2.9=100 HA3 GLY 57 - H ALA 117 far 0 81 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 579 from n15no.peaks (8.44, 7.88, 121.03 ppm; 4.24 A): 1 out of 1 assignment used, quality = 0.83: H ARG 44 + H ALA 42 OK 83 87 100 95 3.8-4.2 160/3.6=61, 121/4.7=49, 716/5.8=36, 5.9/700=35...(7) Violated in 1 structures by 0.00 A. Peak 580 from n15no.peaks (4.05, 7.88, 121.03 ppm; 3.18 A): 1 out of 4 assignments used, quality = 0.99: HA ALA 42 + H ALA 42 OK 99 99 100 100 2.8-2.8 3.0=100 HA3 GLY 39 - H ALA 42 far 0 97 0 - 3.3-4.9 HA ALA 43 - H ALA 42 far 0 100 0 - 5.1-5.4 HA LEU 68 - H ALA 42 far 0 92 0 - 8.9-10.9 Violated in 0 structures by 0.00 A. Peak 582 from n15no.peaks (7.06, 7.90, 119.43 ppm; 4.92 A): 1 out of 1 assignment used, quality = 0.99: QE PHE 92 + H VAL 119 OK 99 99 100 100 4.4-4.9 3973/1312=86, 131=67, 2.2/627=63, 3977/3979=61...(12) Violated in 0 structures by 0.00 A. Peak 583 from n15no.peaks (3.48, 7.90, 119.43 ppm; 3.42 A): 1 out of 1 assignment used, quality = 1.00: HA VAL 119 + H VAL 119 OK 100 100 100 100 2.8-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 584 from n15no.peaks (3.94, 7.90, 119.43 ppm; 4.05 A increased from 3.60 A): 2 out of 5 assignments used, quality = 0.98: HA ALA 115 + H VAL 119 OK 92 99 95 97 3.7-4.2 586/531=67, 3942/1313=67, 3937/4.9=39, 3888/5.3=34...(6) HA ALA 116 + H VAL 119 OK 81 87 100 94 3.5-3.8 3959/1312=37, 3960/3967=30, 624/599=29, 2136/2171=26...(11) QA GLY 127 - H VAL 119 far 0 71 0 - 8.4-16.3 HA GLN 59 - H VAL 119 far 0 95 0 - 8.6-9.1 QA GLY 106 - H VAL 119 far 0 98 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 585 from n15no.peaks (4.21, 7.90, 119.43 ppm; 3.74 A): 1 out of 3 assignments used, quality = 0.92: HA LEU 118 + H VAL 119 OK 92 92 100 100 3.5-3.6 3.6=100 HA ARG 103 - H VAL 119 far 0 71 0 - 8.8-9.9 HA3 GLY 57 - H VAL 119 far 0 100 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 586 from n15no.peaks (3.94, 7.83, 119.62 ppm; 3.72 A): 1 out of 8 assignments used, quality = 0.98: HA ALA 115 + H LEU 118 OK 98 99 100 99 3.5-3.7 3895=81, 3942/3921=52, 3937/1305=49, 3888/3912=42...(9) HA ALA 116 - H LEU 118 far 0 87 0 - 4.7-4.9 QA GLY 127 - H ARG 123 far 0 27 0 - 6.1-11.9 QA GLY 127 - H LEU 118 far 0 71 0 - 7.9-18.2 HA ALA 116 - H ARG 123 far 0 35 0 - 8.2-8.8 HA GLN 59 - H LEU 118 far 0 95 0 - 8.8-9.4 HA ALA 115 - H ARG 123 far 0 45 0 - 9.4-10.3 QA GLY 106 - H LEU 118 far 0 98 0 - 10.0-10.7 Violated in 1 structures by 0.00 A. Peak 587 from n15no.peaks (4.44, 8.49, 109.93 ppm; 4.78 A): 1 out of 2 assignments used, quality = 0.99: HA PRO 126 + H GLY 127 OK 99 99 100 100 2.2-3.6 3.6=100 HA2 GLY 57 - H GLY 127 far 0 83 0 - 5.8-18.2 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 2 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 10 100 10 - 3.9-11.9 Violated in 0 structures by 0.00 A. Peak 589 from n15no.peaks (8.01, 8.25, 123.25 ppm; 4.10 A increased from 3.86 A): 1 out of 1 assignment used, quality = 0.98: H ARG 124 + H GLU 125 OK 98 99 100 99 1.9-3.9 590=81, 2.9/605=71, 1339/4.5=42, 1338/4.4=37...(9) Violated in 0 structures by 0.00 A. Peak 590 from n15no.peaks (8.25, 8.00, 120.99 ppm; 4.38 A): 1 out of 1 assignment used, quality = 1.00: H GLU 125 + H ARG 124 OK 100 100 100 100 1.9-3.9 589=99, 605/2.9=79, 4.5/1339=48, 4.4/1338=42...(9) Violated in 0 structures by 0.00 A. Peak 591 from n15no.peaks (7.82, 8.00, 120.99 ppm; 4.54 A increased from 3.63 A): 1 out of 2 assignments used, quality = 0.96: H ARG 123 + H ARG 124 OK 96 96 100 100 1.9-4.4 609=95, 1302/1340=46, 3565/5.2=44, 4043/5.2=42...(15) H LEU 118 - H ARG 124 far 0 89 0 - 8.9-12.3 Violated in 0 structures by 0.00 A. Peak 592 from n15no.peaks (7.97, 7.64, 120.60 ppm; 3.20 A): 1 out of 2 assignments used, quality = 0.98: H GLY 121 + H LEU 122 OK 98 100 100 99 2.4-2.8 617=82, 1318/1324=30, 597/594=29, 621/616=25...(14) H VAL 104 - H LEU 122 far 0 100 0 - 7.9-8.7 Violated in 0 structures by 0.00 A. Peak 593 from n15no.peaks (7.82, 7.64, 120.60 ppm; 3.08 A): 1 out of 2 assignments used, quality = 0.94: H ARG 123 + H LEU 122 OK 94 96 100 98 2.4-2.7 603=75, 3985/3.0=34, 3989/1324=29, 4.6/1326=27...(14) H LEU 118 - H LEU 122 far 0 89 0 - 5.5-5.9 Violated in 0 structures by 0.00 A. Peak 594 from n15no.peaks (8.39, 7.64, 120.60 ppm; 4.54 A): 1 out of 1 assignment used, quality = 1.00: H ASP 120 + H LEU 122 OK 100 100 100 100 4.0-4.4 597/592=82, 3.6/616=66, 3614/2.5=61, 2.9/614=57...(12) Violated in 0 structures by 0.00 A. Peak 596 from n15no.peaks (8.39, 7.97, 105.36 ppm; 3.50 A): 1 out of 1 assignment used, quality = 1.00: H ASP 120 + H GLY 121 OK 100 100 100 100 2.4-2.6 597=100, 1494/1493=45, 1496/1495=43, 594/592=36...(15) 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 = 0.98: H GLY 121 + H ASP 120 OK 98 100 100 99 2.4-2.6 596=79, 1493/1494=39, 1495/1496=36, 592/594=30...(14) H ALA 115 - H ASP 120 far 0 73 0 - 7.9-8.1 H VAL 104 - H ASP 120 far 0 100 0 - 8.9-9.5 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 = 0.99: H VAL 119 + H ASP 120 OK 99 100 100 99 2.7-2.8 532=91, 3969/807=35, 3967/3968=33, 3979/806=33...(14) 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 5 assignments used, quality = 0.99: HA GLU 54 + H ALA 55 OK 99 99 100 100 3.4-3.5 3.6=100 QA GLY 128 - H ALA 55 far 0 100 0 - 5.6-21.9 HD2 PRO 126 - H ALA 55 far 0 90 0 - 7.6-18.5 HD3 PRO 58 - H ALA 55 far 0 76 0 - 7.9-8.0 HD2 PRO 97 - H ALA 55 far 0 83 0 - 8.0-9.0 Violated in 0 structures by 0.00 A. Peak 602 from n15no.peaks (4.74, 8.40, 119.93 ppm; 4.06 A): 0 out of 0 assignments used, quality = 0.00: Peak 603 from n15no.peaks (7.65, 7.80, 119.44 ppm; 3.34 A): 1 out of 4 assignments used, quality = 1.00: H LEU 122 + H ARG 123 OK 100 100 100 100 2.4-2.7 593=96, 3.0/3985=48, 3991/1302=33, 1326/4.6=33...(14) HE21 GLN 59 - H LEU 118 far 0 22 0 - 5.5-6.5 H LEU 122 - H LEU 118 far 0 46 0 - 5.5-5.9 HE21 GLN 59 - H ARG 123 far 0 60 0 - 7.8-9.0 Violated in 0 structures by 0.00 A. Peak 604 from n15no.peaks (4.61, 8.25, 123.25 ppm; 3.77 A): 1 out of 1 assignment used, quality = 0.71: HA GLU 125 + H GLU 125 OK 71 71 100 100 2.3-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 605 from n15no.peaks (4.38, 8.25, 123.25 ppm; 3.51 A increased from 3.12 A): 1 out of 1 assignment used, quality = 0.96: HA ARG 124 + H GLU 125 OK 96 97 100 99 2.1-3.4 3.6=95, 2.9/589=45, 573/4.5=35, 5.8/1334=21...(6) Violated in 1 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 3 assignments used, quality = 0.81: HD2 PRO 126 + H GLU 125 OK 81 81 100 100 2.6-4.8 4.8=100 HD3 PRO 58 - H GLU 125 far 0 93 0 - 7.8-12.7 HA GLU 54 - H GLU 125 far 0 57 0 - 8.5-13.0 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 = 0.85: HA ARG 124 + H ARG 124 OK 68 68 100 100 2.3-2.9 2.9=100 HA ARG 123 + H ARG 124 OK 53 93 60 94 2.1-3.5 3.6=81, 2.9/609=34, 4034/5.2=21, 934/1340=14...(7) Violated in 0 structures by 0.00 A. Peak 609 from n15no.peaks (8.01, 7.80, 119.44 ppm; 4.46 A increased from 3.57 A): 1 out of 3 assignments used, quality = 0.99: H ARG 124 + H ARG 123 OK 99 99 100 100 1.9-4.4 591=90, 1340/1302=47, 5.2/1301=44, 4.0/1300=41...(15) H ARG 108 - H LEU 118 far 0 43 0 - 8.4-8.8 H ARG 124 - H LEU 118 far 0 45 0 - 8.9-12.3 Violated in 0 structures by 0.00 A. Peak 610 from n15no.peaks (4.57, 7.80, 119.44 ppm; 4.23 A): 1 out of 3 assignments used, quality = 0.97: HA ASP 120 + H ARG 123 OK 97 99 100 98 3.5-3.9 4031/3.4=57, 4035/1301=49, 4027/612=48, 614/603=45...(10) HA GLU 125 - H ARG 123 far 0 85 0 - 5.0-8.8 HA ASP 120 - H LEU 118 far 0 45 0 - 6.9-7.1 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 7 assignments used, quality = 0.92: HA ARG 123 + H ARG 123 OK 92 92 100 100 2.7-2.9 2.9=100 HA LEU 122 - H ARG 123 far 0 100 0 - 3.2-3.5 HA LEU 122 - H LEU 118 far 0 46 0 - 7.9-8.6 HB2 SER 111 - H LEU 118 far 0 46 0 - 8.4-10.0 HA GLN 107 - H LEU 118 far 0 37 0 - 8.7-9.9 HA ARG 108 - H LEU 118 far 0 46 0 - 9.0-9.5 HA ARG 123 - H LEU 118 far 0 38 0 - 10.0-10.7 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 = 0.99: QD ARG 123 + H ARG 123 OK 99 99 100 100 3.7-4.5 2.5/1301=84, 5.1=74, 2.5/3563=72, 4027/610=62...(14) QD ARG 123 - H LEU 118 far 0 45 0 - 7.6-9.0 Violated in 1 structures by 0.00 A. Peak 613 from n15no.peaks (4.32, 7.64, 120.60 ppm; 3.12 A): 1 out of 2 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 - 5.0-5.3 Violated in 0 structures by 0.00 A. Peak 614 from n15no.peaks (4.56, 7.64, 120.60 ppm; 4.96 A increased from 4.41 A): 1 out of 2 assignments used, quality = 1.00: HA ASP 120 + H LEU 122 OK 100 100 100 100 4.3-4.9 3.6/592=86, 2.9/594=74, 610/603=73, 3.0/1323=58...(18) HA GLU 125 - H LEU 122 far 0 68 0 - 5.6-11.4 Violated in 0 structures by 0.00 A. Peak 615 from n15no.peaks (3.96, 7.64, 120.60 ppm; 3.38 A): 1 out of 4 assignments used, quality = 0.96: QA GLY 121 + H LEU 122 OK 96 96 100 100 2.6-2.7 2.5=100 QA GLY 127 - H LEU 122 far 0 100 0 - 5.0-13.5 HA ALA 115 - H LEU 122 far 0 63 0 - 8.0-8.5 QA GLY 106 - H LEU 122 far 0 95 0 - 10.0-11.1 Violated in 0 structures by 0.00 A. Peak 616 from n15no.peaks (3.49, 7.64, 120.60 ppm; 3.97 A increased from 3.73 A): 1 out of 1 assignment used, quality = 1.00: HA VAL 119 + H LEU 122 OK 100 100 100 100 3.5-3.9 4006/1329=63, 3963=58, 4002/1324=57, 621/592=47...(11) Violated in 0 structures by 0.00 A. Peak 617 from n15no.peaks (7.65, 7.97, 105.36 ppm; 3.42 A): 1 out of 2 assignments used, quality = 1.00: H LEU 122 + H GLY 121 OK 100 100 100 100 2.4-2.8 592=100, 1324/1318=35, 594/597=34, 616/621=29...(14) HE21 GLN 59 - H GLY 121 far 0 60 0 - 5.0-6.2 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 3.5-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 619 from n15no.peaks (4.20, 7.97, 105.36 ppm; 3.80 A): 1 out of 2 assignments used, quality = 0.95: HA LEU 118 + H GLY 121 OK 95 99 100 96 3.2-3.4 1857=65, 3.0/3909=32, 4.6/1320=28, 3.0/3907=27...(11) HA3 GLY 57 - H GLY 121 far 0 99 0 - 9.1-9.7 Violated in 0 structures by 0.00 A. Peak 620 from n15no.peaks (3.96, 7.97, 105.36 ppm; 2.90 A): 1 out of 4 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 - 5.9-14.5 HA ALA 115 - H GLY 121 far 0 83 0 - 7.5-7.8 HA GLN 59 - H GLY 121 far 0 100 0 - 9.3-10.1 Violated in 0 structures by 0.00 A. Peak 621 from n15no.peaks (3.49, 7.97, 105.36 ppm; 4.54 A): 1 out of 1 assignment used, quality = 1.00: HA VAL 119 + H GLY 121 OK 100 100 100 100 4.2-4.5 3.6/597=77, 616/592=71, 4002/1318=51, 3.2/1321=46...(15) Violated in 5 structures by 0.01 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 2.9=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 = 0.97: HA ALA 116 + H ASP 120 OK 97 100 100 97 3.8-4.1 1759/806=57, 3959/807=49, 3960/3968=48, 5.4/625=39...(8) HA ALA 115 - H ASP 120 far 0 89 0 - 6.3-6.6 Violated in 0 structures by 0.00 A. Peak 625 from n15no.peaks (4.26, 8.39, 120.25 ppm; 3.79 A increased from 3.57 A): 1 out of 1 assignment used, quality = 0.73: HA ALA 117 + H ASP 120 OK 73 87 100 84 3.6-3.8 3900/1496=44, 3899/4.1=37, 5.4/624=27, 6.8/599=17...(7) Violated in 4 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 1 assignment used, quality = 1.00: HA ASP 120 + H VAL 119 OK 100 100 100 100 5.3-5.4 2.9/599=99, 5.9=80, 1761/3979=72, 5.8/1312=65...(8) Violated in 0 structures by 0.00 A. Peak 627 from n15no.peaks (6.92, 7.90, 119.43 ppm; 5.50 A increased from 4.66 A): 1 out of 4 assignments used, quality = 0.71: HZ PHE 92 + H VAL 119 OK 71 71 100 100 4.6-5.3 3972/1312=93, 2.2/582=88, 3976/3979=79, 3966/3967=64...(10) HE22 GLN 59 - H VAL 119 far 2 100 3 - 5.6-6.8 HE22 GLN 107 - H VAL 119 far 0 89 0 - 6.1-7.1 QD PHE 92 - H VAL 119 far 0 100 0 - 6.5-6.9 Violated in 0 structures by 0.00 A. Peak 628 from n15no.peaks (6.89, 8.39, 120.25 ppm; 5.50 A increased from 5.33 A): 2 out of 3 assignments used, quality = 1.00: HZ PHE 92 + H ASP 120 OK 100 100 100 100 5.0-5.5 181/806=84, 174/807=83, 117/624=76, 3966/3968=68...(6) HE22 GLN 59 + H ASP 120 OK 33 65 93 55 4.7-5.6 868/625=31, 855/8.0=20, 3892/624=18 HE22 GLN 107 - H ASP 120 far 0 95 0 - 8.2-9.2 Violated in 0 structures by 0.00 A. Peak 629 from n15no.peaks (6.86, 7.94, 115.44 ppm; 5.26 A): 0 out of 0 assignments used, quality = 0.00: Peak 630 from n15no.peaks (7.95, 8.51, 119.75 ppm; 3.35 A): 1 out of 4 assignments used, quality = 1.00: H ALA 115 + H ALA 116 OK 100 100 100 100 2.7-2.7 565=100, 2.9/982=55, 1285/2.9=35, 3.6/3874=33...(17) H ARG 70 - H LEU 68 far 0 65 0 - 3.6-4.3 H GLY 121 - H ALA 116 far 0 90 0 - 7.6-7.9 H VAL 104 - H ALA 116 far 0 90 0 - 9.5-10.3 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 3 assignments used, quality = 1.00: H ALA 117 + H ALA 116 OK 100 100 100 100 2.5-2.6 533=100, 1294/1662=57, 1695/1693=39, 1295/982=30...(17) H ALA 61 - H ALA 116 far 0 73 0 - 8.8-9.4 H GLY 94 - H ALA 116 far 0 97 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 634 from n15no.peaks (8.93, 8.51, 119.75 ppm; 4.95 A): 1 out of 2 assignments used, quality = 1.00: H GLU 113 + H ALA 116 OK 100 100 100 100 4.8-4.9 544=87, 2.9/975=86, 564/565=69, 1663/1662=67...(15) H GLY 110 - H ALA 116 far 0 99 0 - 7.6-8.1 Violated in 0 structures by 0.00 A. Peak 635 from n15no.peaks (7.26, 6.70, 110.68 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: HE21 GLN 105 + HE22 GLN 105 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 636 from n15no.peaks (6.70, 7.26, 110.68 ppm; 2.40 A): 1 out of 2 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 - 3.5-5.0 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 2.5-2.8 494=97, 1219/726=49, 3577/728=34, 495/486=32...(16) H GLY 39 - H GLU 41 far 0 85 0 - 3.3-5.9 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: HA2 GLY 39 + H GLY 39 OK 97 97 100 100 2.3-2.8 2.9=100 Violated in 0 structures by 0.00 A. Peak 639 from n15no.peaks (4.07, 8.58, 109.53 ppm; 3.32 A): 1 out of 4 assignments used, quality = 0.99: HA3 GLY 39 + H GLY 39 OK 99 99 100 100 2.3-3.0 2.9=100 HA ALA 42 - H GLY 39 far 0 97 0 - 5.4-7.4 HA ALA 43 - H GLY 39 far 0 78 0 - 6.4-8.7 HA LEU 68 - H GLY 39 far 0 100 0 - 9.5-12.9 Violated in 0 structures by 0.00 A. Peak 640 from n15no.peaks (3.91, 8.58, 109.53 ppm; 3.60 A): 1 out of 1 assignment used, quality = 0.68: QD PRO 38 + H GLY 39 OK 68 81 93 92 2.6-3.4 2.0/2529=53, 5.0=37, 4.4/642=27, 1476/643=26...(8) Violated in 3 structures by 0.08 A. Peak 641 from n15no.peaks (3.70, 8.58, 109.53 ppm; 4.84 A increased from 3.87 A): 1 out of 1 assignment used, quality = 1.00: HD3 PRO 40 + H GLY 39 OK 100 100 100 100 2.6-4.7 4.8=100 Violated in 0 structures by 0.00 A. Peak 642 from n15no.peaks (2.77, 8.58, 109.53 ppm; 4.93 A): 1 out of 2 assignments used, quality = 0.86: HB2 ASP 37 + H GLY 39 OK 86 87 100 99 2.1-3.7 1.8/643=77, 4.4/640=68, 1498/4.8=46, 1550/1559=43...(6) HB3 TRP 72 - H GLY 39 far 0 97 0 - 6.8-9.3 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 99 3.1-4.9 1.8/642=84, 1476/640=73, 1483/4.8=46, 7.7=29 Violated in 0 structures by 0.00 A. Peak 644 from n15no.peaks (2.27, 8.58, 109.53 ppm; 4.56 A increased from 4.29 A): 1 out of 2 assignments used, quality = 0.96: HB2 PRO 38 + H GLY 39 OK 96 99 98 100 3.4-4.4 3.9=100 HG2 PRO 40 - H GLY 39 far 5 99 5 - 4.4-6.7 Violated in 3 structures by 0.01 A. Peak 645 from n15no.peaks (2.05, 8.58, 109.53 ppm; 3.82 A): 2 out of 3 assignments used, quality = 0.96: QG PRO 38 + H GLY 39 OK 91 99 93 99 1.8-2.9 2529=80, 2.0/640=77, 1526/646=36, ~1503=26...(8) HB3 PRO 38 + H GLY 39 OK 58 63 93 99 1.9-3.7 3.9=90, 2.9/640=63, 2.2/2529=57, 1503/2.9=27...(7) HB2 GLU 41 - H GLY 39 far 0 100 0 - 4.8-8.1 Violated in 3 structures by 0.02 A. Peak 646 from n15no.peaks (1.45, 8.58, 109.53 ppm; 4.68 A): 1 out of 1 assignment used, quality = 0.98: QB ALA 42 + H GLY 39 OK 98 99 100 99 2.9-4.3 1504/2.9=69, 1510/2.9=61, 1517/3.9=57, 1526/2529=56...(6) 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 4.1-5.1 54=87, 226/4.0=74, 52/128=65, 1842/2.9=58...(7) HZ PHE 47 - H ARG 44 far 0 100 0 - 9.3-10.5 Violated in 0 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 = 0.94: HD1 TRP 72 + HE ARG 44 OK 94 97 98 99 2.8-5.6 226/4.7=68, 1832/2.9=64, ~253=54, 52/650=53...(7) HZ PHE 47 - HE ARG 44 far 0 99 0 - 8.4-11.2 Violated in 16 structures by 0.03 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 = 0.62: HA GLU 41 + HE ARG 44 OK 62 100 83 75 2.0-5.3 52/648=44, 128/6.9=34, 130/7.0=33 Violated in 6 structures by 0.09 A. Peak 651 from n15no.peaks (3.18, 8.63, 113.45 ppm; 4.67 A): 1 out of 2 assignments used, quality = 1.00: HD2 ARG 44 + HE ARG 44 OK 100 100 100 100 2.7-2.9 2.9=100 QD ARG 74 - HE ARG 44 far 0 96 0 - 7.5-11.4 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 - 8.0-11.5 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 far 8 65 13 - 4.8-7.5 HB2 PRO 38 + HE ARG 44 far 0 65 0 - 8.2-14.4 Violated in 18 structures by 1.48 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: Violated in 20 structures by 4.49 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 2.1-4.1 4.0=100 Violated in 0 structures by 0.00 A. Peak 656 from n15no.peaks (0.33, 8.63, 113.45 ppm; 5.16 A): 0 out of 1 assignment used, quality = 0.00: Violated in 20 structures by 4.46 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 2.1-3.8 4.0=100 QD2 LEU 65 - HE ARG 44 far 0 68 0 - 9.7-11.7 Violated in 0 structures by 0.00 A. Peak 658 from n15no.peaks (4.42, 7.54, 118.02 ppm; 5.50 A increased from 4.94 A): 1 out of 1 assignment used, quality = 1.00: HA PHE 47 + H ARG 46 OK 100 100 100 100 5.0-5.4 3.0/397=97, 4.8/664=82, 6.3=67, 3.0/662=67...(14) 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 1 assignment used, quality = 0.81: HA ARG 46 + H ARG 46 OK 81 81 100 100 2.8-2.9 3.0=100 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 2.0-3.4 2.1/664=91, 2.1/1961=63, 1170/3.0=60, 1962=55...(15) HB2 PHE 47 - H ARG 46 far 0 81 0 - 4.7-5.6 HB2 PHE 50 - H ARG 46 far 0 99 0 - 7.3-8.0 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): 1 out of 2 assignments used, quality = 0.86: HB3 PHE 47 + H ARG 46 OK 86 89 98 99 4.2-4.7 675/397=79, 3.0/658=56, 6.3/664=44, 2508/668=36...(10) HB2 CYS 49 - H ARG 46 poor 16 60 40 68 4.3-6.6 ~2003=49, 2002/3.0=38 Violated in 1 structures by 0.02 A. Peak 663 from n15no.peaks (2.74, 7.54, 118.02 ppm; 5.02 A increased from 4.72 A): 1 out of 3 assignments used, quality = 1.00: HA ARG 44 + H ARG 46 OK 100 100 100 100 4.1-4.9 3.6/126=84, 1847=76, 2.9/127=73, 1846/397=58...(17) HB3 TRP 72 - H ARG 46 far 0 65 0 - 6.2-7.1 QB PRO 40 - H ARG 46 far 0 100 0 - 8.2-9.0 Violated in 0 structures by 0.00 A. Peak 664 from n15no.peaks (1.92, 7.54, 118.02 ppm; 2.84 A): 1 out of 1 assignment used, quality = 0.96: QB ARG 46 + H ARG 46 OK 96 99 100 97 2.1-2.3 3.3=63, 2.1/661=36, 2.1/1961=31, 4.0/397=26...(14) Violated in 0 structures by 0.00 A. Peak 665 from n15no.peaks (1.77, 7.54, 118.02 ppm; 3.84 A increased from 3.42 A): 1 out of 2 assignments used, quality = 0.97: HB2 LEU 45 + H ARG 46 OK 97 97 100 100 2.3-3.8 1872=72, 1.8/667=66, 685/126=60, 3.1/1952=46...(14) QB ARG 48 - H ARG 46 far 0 89 0 - 5.0-5.7 Violated in 0 structures by 0.00 A. Peak 666 from n15no.peaks (1.63, 7.54, 118.02 ppm; 3.72 A increased from 3.31 A): 2 out of 4 assignments used, quality = 0.90: QG ARG 46 + H ARG 46 OK 85 85 100 100 1.8-3.6 2.1/664=88, 2.1/661=65, 4.3=63, 4.4/397=41...(14) HG LEU 45 + H ARG 46 OK 35 95 38 99 1.9-4.9 3.0/665=54, 686/126=52, 2.1/1952=51, 3.0/667=49...(12) QB ALA 43 - H ARG 46 far 0 85 0 - 4.3-4.9 QG ARG 48 - H ARG 46 far 0 97 0 - 5.4-7.5 Violated in 0 structures by 0.00 A. Peak 667 from n15no.peaks (1.41, 7.54, 118.02 ppm; 4.16 A increased from 3.70 A): 1 out of 1 assignment used, quality = 0.87: HB3 LEU 45 + H ARG 46 OK 87 87 100 100 2.5-4.0 1.8/665=84, 4.6=76, 687/126=61, 3.1/1952=54...(14) Violated in 0 structures by 0.00 A. Peak 668 from n15no.peaks (0.95, 7.54, 118.02 ppm; 5.38 A increased from 4.30 A): 1 out of 1 assignment used, quality = 0.95: QD2 LEU 68 + H ARG 46 OK 95 95 100 100 3.8-5.4 2505/3.3=91, 2532=84, 1582/1576=66, 2533/397=63...(10) Violated in 1 structures by 0.00 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 3.7-4.5 1952=100, 3.1/665=76, 2.1/671=76, 3.1/667=71...(14) 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 2 assignments used, quality = 0.65: QD2 LEU 45 + H ARG 46 OK 65 65 100 100 2.6-4.6 2.1/1952=78, 5.0=78, 3.1/665=75, 3.1/667=70...(16) QD1 LEU 65 - H ARG 46 far 0 100 0 - 9.8-10.7 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 3.5-3.6 3.6=100 HA GLN 71 - H PHE 47 far 0 76 0 - 9.2-10.7 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 2 assignments used, quality = 0.96: HA LEU 45 + H PHE 47 OK 96 97 100 100 4.0-4.6 3.6/397=87, 1958/132=66, 5.2/677=59, 5.4/676=51...(13) HA ARG 66 - H PHE 47 far 0 68 0 - 9.2-10.1 Violated in 0 structures by 0.00 A. Peak 674 from n15no.peaks (3.29, 7.65, 118.26 ppm; 3.64 A): 1 out of 2 assignments used, quality = 0.94: HB2 PHE 47 + H PHE 47 OK 94 95 100 99 2.4-3.1 4.0=76, 1.8/675=71, 2.4/131=50, 742/132=35...(12) HB2 PHE 50 - H PHE 47 far 0 65 0 - 5.4-6.2 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 2.1-2.3 4.0=80, 1.8/674=75, 2.4/131=52, 743/132=37...(12) HB2 CYS 49 - H PHE 47 far 0 60 0 - 4.7-6.7 Violated in 0 structures by 0.00 A. Peak 676 from n15no.peaks (2.76, 7.65, 118.26 ppm; 4.37 A): 1 out of 3 assignments used, quality = 0.73: HA ARG 44 + H PHE 47 OK 73 76 100 96 3.1-3.8 745/132=48, 1846=42, 1810/674=38, 1809/4.0=32...(10) HB3 TRP 72 - H PHE 47 far 0 99 0 - 5.6-6.5 QB PRO 40 - H PHE 47 far 0 83 0 - 8.3-9.0 Violated in 0 structures by 0.00 A. Peak 677 from n15no.peaks (1.94, 7.65, 118.26 ppm; 3.61 A): 1 out of 2 assignments used, quality = 0.92: QB ARG 46 + H PHE 47 OK 92 93 100 98 2.4-3.5 4.0=74, 3.3/397=55, 2505/2533=32, 5.2/673=21...(13) HB2 LEU 65 - H PHE 47 far 0 99 0 - 8.9-9.9 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): 4 out of 6 assignments used, quality = 0.97: QB ALA 43 + H PHE 47 OK 80 96 88 96 4.0-4.9 1627/677=59, 4.5/676=50, 1633/2533=46, 1653/397=44...(7) QG ARG 46 + H PHE 47 OK 68 68 100 100 2.2-4.7 4.4=100 QG ARG 48 + H PHE 47 OK 38 100 40 96 4.2-6.5 747/132=63, 1987/131=43, 6.5=36, 7.4/674=24...(8) HG LEU 45 + H PHE 47 OK 35 99 38 93 4.3-7.1 5.0/397=54, 3.7/673=50, 6.5/677=33, 6.9/676=27...(6) QB ALA 95 - H PHE 47 far 0 98 0 - 8.6-9.1 Violated in 0 structures by 0.00 A. Peak 679 from n15no.peaks (1.01, 7.65, 118.26 ppm; 4.44 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 87 + H PHE 47 far 0 97 0 - 8.6-9.2 Violated in 20 structures by 3.98 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 = 0.92: HA ALA 42 + H LEU 45 OK 88 90 100 97 3.5-4.0 1578=67, 1581/688=58, 1583/685=53, 5.4/130=30...(7) HA ALA 43 + H LEU 45 OK 31 100 33 97 3.9-4.7 3.6/124=60, 1576/126=57, 1584/684=43, 5.3/1578=23...(8) HA LEU 68 - H LEU 45 far 0 73 0 - 7.3-9.4 HA3 GLY 39 - H LEU 45 far 0 85 0 - 8.2-9.6 Violated in 0 structures by 0.00 A. Peak 681 from n15no.peaks (3.76, 8.11, 117.62 ppm; 3.74 A): 1 out of 1 assignment used, quality = 1.00: HA LEU 45 + H LEU 45 OK 100 100 100 100 2.8-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 682 from n15no.peaks (3.24, 8.11, 117.62 ppm; 5.01 A): 1 out of 3 assignments used, quality = 0.83: QD ARG 46 + H LEU 45 OK 83 90 93 100 3.8-5.3 2.1/684=85, 661/126=68, 3551/5.8=47, 7.1=35...(14) HB2 PHE 50 - H LEU 45 far 0 81 0 - 9.1-10.0 HA LEU 73 - H LEU 45 far 0 100 0 - 9.8-10.6 Violated in 2 structures by 0.03 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 3.5-3.6 3.6=100 HB3 TRP 72 - H LEU 45 far 0 65 0 - 4.9-6.0 QB PRO 40 - H LEU 45 far 0 100 0 - 6.5-7.3 Violated in 0 structures by 0.00 A. Peak 684 from n15no.peaks (1.92, 8.11, 117.62 ppm; 4.59 A increased from 4.08 A): 1 out of 1 assignment used, quality = 0.92: QB ARG 46 + H LEU 45 OK 92 99 93 100 4.2-4.6 664/126=86, 2.1/682=65, 6.1=42, 6.0/688=38...(13) Violated in 1 structures by 0.00 A. Peak 685 from n15no.peaks (1.77, 8.11, 117.62 ppm; 3.32 A): 1 out of 2 assignments used, quality = 0.94: HB2 LEU 45 + H LEU 45 OK 94 97 98 99 2.2-2.5 1.8/687=59, 4.0=55, 3.0/686=46, 3.1/688=42...(13) QB ARG 48 - H LEU 45 far 0 89 0 - 4.7-6.1 Violated in 1 structures by 0.01 A. Peak 686 from n15no.peaks (1.63, 8.11, 117.62 ppm; 3.64 A increased from 3.23 A): 1 out of 4 assignments used, quality = 0.92: HG LEU 45 + H LEU 45 OK 92 95 98 100 2.2-3.6 1949=89, 2.1/688=64, 3.0/685=61, 2.1/690=56...(12) QG ARG 46 - H LEU 45 far 6 85 8 - 3.5-6.0 QB ALA 43 - H LEU 45 far 0 85 0 - 4.4-4.9 QG ARG 48 - H LEU 45 far 0 97 0 - 4.7-7.5 Violated in 3 structures by 0.01 A. Peak 687 from n15no.peaks (1.42, 8.11, 117.62 ppm; 3.72 A increased from 3.50 A): 1 out of 2 assignments used, quality = 0.71: HB3 LEU 45 + H LEU 45 OK 71 71 100 100 2.3-3.6 1.8/685=84, 4.0=78, 3.0/686=58, 3.1/688=53...(12) QB ALA 42 - H LEU 45 far 0 63 0 - 4.7-5.0 Violated in 0 structures by 0.00 A. Peak 688 from n15no.peaks (0.83, 8.11, 117.62 ppm; 3.78 A): 1 out of 1 assignment used, quality = 0.93: QD1 LEU 45 + H LEU 45 OK 93 96 98 100 2.0-3.9 1950=79, 2.1/686=72, 3.1/685=63, 2.1/690=61...(13) Violated in 3 structures by 0.01 A. Peak 690 from n15no.peaks (0.76, 8.11, 117.62 ppm; 4.12 A increased from 3.88 A): 1 out of 2 assignments used, quality = 0.65: QD2 LEU 45 + H LEU 45 OK 65 65 100 100 1.9-4.1 2.1/686=82, 2.1/688=80, 4.5=78, 3.1/685=72...(11) QD1 LEU 87 - H LEU 45 far 0 89 0 - 9.5-10.5 Violated in 0 structures by 0.00 A. Peak 691 from n15no.peaks (0.37, 8.11, 117.62 ppm; 4.52 A): 0 out of 0 assignments used, quality = 0.00: Peak 692 from n15no.peaks (-0.74, 8.11, 117.62 ppm; 4.98 A): 1 out of 1 assignment used, quality = 0.97: HG3 ARG 44 + H LEU 45 OK 97 100 98 100 3.7-5.0 5.0=98, 4.8/124=62, 7.7/688=26, 7.8/685=26...(10) Violated in 3 structures by 0.00 A. Peak 693 from n15no.peaks (4.89, 7.86, 120.30 ppm; 5.50 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 4.8-5.4 1632/2.9=95, 3.0/695=84, ~1629=58, ~1652=55...(8) Violated in 0 structures by 0.00 A. Peak 694 from n15no.peaks (3.24, 7.86, 120.30 ppm; 5.39 A): 1 out of 3 assignments used, quality = 0.90: QD ARG 46 + H ALA 43 OK 90 90 100 100 4.3-5.3 1797/3.6=76, ~1584=68, ~1627=61, 1580/2.9=47...(8) HD2 ARG 70 - H ALA 43 far 0 97 0 - 8.8-11.8 HA LEU 73 - H ALA 43 far 0 100 0 - 8.9-9.7 Violated in 0 structures by 0.00 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 3.6-4.5 1629/2.9=80, 3.0/693=49, ~2635=45, ~1630=41...(10) QB PRO 40 - H ALA 43 far 13 100 13 - 4.5-5.1 HA ARG 44 - H ALA 43 far 0 100 0 - 5.0-5.2 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 poor 18 57 40 77 4.6-8.5 ~1628=56, 6.8/693=30, 7.9/695=24 Violated in 13 structures by 1.21 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 2.0-2.3 2.9=100 HG LEU 45 - H ALA 43 far 0 99 0 - 4.7-7.6 QG ARG 74 - H ALA 43 far 0 78 0 - 7.3-8.9 QG ARG 48 - H ALA 43 far 0 97 0 - 8.1-11.0 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 = 0.75: QB ALA 42 + H ALA 43 OK 75 83 100 90 2.3-2.9 3.6=68, 4.6/1654=28, 700/4.7=28, 5.0/129=17...(7) 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 2.9=100 HA ALA 42 - H ALA 43 far 0 90 0 - 3.5-3.6 HA3 GLY 39 - H ALA 43 far 0 85 0 - 4.8-6.1 HA LEU 68 - H ALA 43 far 0 73 0 - 6.3-8.2 Violated in 0 structures by 0.00 A. Peak 700 from n15no.peaks (1.46, 7.88, 121.03 ppm; 2.78 A): 1 out of 1 assignment used, quality = 0.88: QB ALA 42 + H ALA 42 OK 88 95 100 93 2.0-2.2 2.9=85, 698/4.7=19, 727/4.6=14, 5.6/701=11...(7) 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 = 0.94: HB3 GLU 41 + H ALA 42 OK 94 100 100 94 2.5-4.1 4.6=70, 733/4.6=42, 5.6/700=36, ~1585=25 QB ARG 48 - H ALA 42 far 0 89 0 - 9.2-10.4 Violated in 2 structures by 0.00 A. Peak 702 from n15no.peaks (2.75, 7.88, 121.03 ppm; 5.14 A): 1 out of 3 assignments used, quality = 0.78: QB PRO 40 + H ALA 42 OK 78 95 98 84 4.7-5.1 6.4=51, 5.8/701=48, 7.1/700=37 HB3 TRP 72 - H ALA 42 far 5 93 5 - 5.2-6.4 HA ARG 44 - H ALA 42 far 0 90 0 - 6.5-7.0 Violated in 3 structures by 0.01 A. Peak 703 from n15no.peaks (2.76, 8.43, 123.79 ppm; 3.83 A): 2 out of 4 assignments used, quality = 0.96: HB3 TRP 72 + H ARG 44 OK 86 99 100 86 2.4-3.4 1629/3.5=53, 3.8/647=30, 695/123=25, 2643=21...(8) HA ARG 44 + H ARG 44 OK 73 73 100 100 2.8-2.8 2.9=100 QB PRO 40 - H ARG 44 far 0 81 0 - 4.4-5.1 QB TYR 52 - H GLU 54 far 0 47 0 - 5.0-5.7 Violated in 0 structures by 0.00 A. Peak 705 from n15no.peaks (3.19, 8.43, 123.79 ppm; 5.50 A increased from 5.27 A): 1 out of 3 assignments used, quality = 0.37: HD2 ARG 44 + H ARG 44 OK 37 100 38 100 4.2-5.9 1.8/706=86, 3.9/710=85, 3.9/708=82, 3.0/709=81...(11) QD ARG 74 - H ARG 44 far 0 98 0 - 7.1-8.8 HD3 ARG 70 - H ARG 44 far 0 78 0 - 9.7-11.5 Violated in 14 structures by 0.14 A. Peak 706 from n15no.peaks (2.63, 8.43, 123.79 ppm; 5.31 A increased from 4.72 A): 1 out of 3 assignments used, quality = 0.80: HD3 ARG 44 + H ARG 44 OK 80 87 93 100 4.4-5.3 3.9/710=82, 3.9/708=79, 3.0/709=78, 1.8/705=77...(12) HB2 CYS 69 - H ARG 44 far 0 71 0 - 7.1-9.3 HB3 ASP 37 - H ARG 44 far 0 95 0 - 8.0-12.1 Violated in 1 structures by 0.00 A. Peak 707 from n15no.peaks (-0.74, 8.43, 123.79 ppm; 4.80 A): 1 out of 1 assignment used, quality = 1.00: HG3 ARG 44 + H ARG 44 OK 100 100 100 100 2.9-4.6 4.8=98, 2.9/710=85, 2.9/708=81, 1.8/709=80...(13) 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 2.1-2.8 4.0=95, 1.8/710=81, 2.9/709=46, 2.9/707=46...(12) QD1 LEU 73 - H ARG 44 far 0 92 0 - 6.6-7.8 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 2.0-4.6 4.8=97, 2.9/710=84, 2.9/708=80, 1.8/707=79...(12) QD2 LEU 65 - H ARG 44 far 0 68 0 - 8.5-9.4 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 2.3-3.0 4.0=78, 1.8/708=67, 2.9/709=40, 2.9/707=40...(11) 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 7 assignments used, quality = 1.00: HA GLU 54 + H GLU 54 OK 100 100 100 100 2.7-2.8 3.0=100 HD2 PRO 97 - H GLU 54 far 0 98 0 - 5.3-6.3 HD2 PRO 40 - H ARG 44 far 0 65 0 - 6.8-7.5 QA GLY 128 - H GLU 54 far 0 97 0 - 7.1-21.2 HD3 PRO 58 - H GLU 54 far 0 96 0 - 7.6-7.9 HD2 PRO 126 - H GLU 54 far 0 100 0 - 8.0-18.0 HA ARG 48 - H ARG 44 far 0 80 0 - 8.4-9.3 Violated in 0 structures by 0.00 A. Peak 712 from n15no.peaks (3.26, 8.44, 123.96 ppm; 5.50 A increased from 4.85 A): 1 out of 5 assignments used, quality = 0.71: QD ARG 46 + H ARG 44 OK 71 81 93 95 4.9-5.5 1797/5.9=49, 661/127=46, 682/124=44, 694/121=41...(6) HB2 PHE 47 - H ARG 44 poor 20 72 30 91 5.1-6.0 1810/2.9=69, ~1809=59, 7.1/127=24, 1630/716=7 HD3 PRO 97 - H GLU 54 far 0 76 0 - 6.3-7.5 HA LEU 73 - H ARG 44 far 0 53 0 - 7.5-8.3 HB2 PHE 50 - H ARG 44 far 0 82 0 - 9.8-10.9 Violated in 2 structures by 0.00 A. Peak 713 from n15no.peaks (2.01, 8.44, 123.96 ppm; 3.55 A): 1 out of 4 assignments used, quality = 1.00: QB GLU 54 + H GLU 54 OK 100 100 100 100 2.4-2.6 3.2=100 HB3 PRO 97 - H GLU 54 far 0 83 0 - 6.8-7.7 HG LEU 68 - H ARG 44 far 0 51 0 - 7.0-9.6 HB3 GLU 60 - H GLU 54 far 0 97 0 - 8.3-10.3 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 = 0.78: HB2 ARG 44 + H ARG 44 OK 78 81 100 96 2.3-3.0 4.0=66, 1.8/708=39, 4.6/124=32, 2.9/709=23...(11) HB3 LEU 68 - H ARG 44 far 0 65 0 - 6.8-8.9 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 6 assignments used, quality = 0.81: QB ALA 43 + H ARG 44 OK 81 82 100 98 2.4-2.9 1655=85, 2.9/121=49, 1825/4.0=23, 5.8/715=19...(13) HG LEU 45 - H ARG 44 far 0 79 0 - 4.2-6.4 QG ARG 48 - H ARG 44 far 0 76 0 - 5.9-9.1 QG ARG 74 - H ARG 44 far 0 60 0 - 7.1-9.1 QB ALA 95 - H GLU 54 far 0 100 0 - 7.6-8.3 Violated in 0 structures by 0.00 A. Peak 717 from n15no.peaks (0.36, 8.44, 123.96 ppm; 4.04 A): 0 out of 1 assignment used, quality = 0.00: Violated in 20 structures by 4.91 A. Peak 718 from n15no.peaks (4.24, 8.44, 123.96 ppm; 3.41 A): 1 out of 4 assignments used, quality = 0.98: HA GLU 53 + H GLU 54 OK 98 100 100 98 2.1-2.2 3.6=87, 96/4.4=36, 2182/3.0=32, 3905/4.7=31...(7) HA3 GLY 57 - H GLU 54 far 0 65 0 - 7.1-7.3 HA2 GLY 39 - H ARG 44 far 0 53 0 - 7.2-8.0 HA THR 56 - H GLU 54 far 0 87 0 - 7.2-7.3 Violated in 0 structures by 0.00 A. Peak 719 from n15no.peaks (3.83, 8.43, 123.79 ppm; 4.16 A): 1 out of 7 assignments used, quality = 0.82: HA GLU 54 + H GLU 54 OK 82 82 100 100 2.7-2.8 3.0=100 HD2 PRO 97 - H GLU 54 far 0 69 0 - 5.3-6.3 HD2 PRO 40 - H ARG 44 far 0 97 0 - 6.8-7.5 QA GLY 128 - H GLU 54 far 0 81 0 - 7.1-21.2 HD3 PRO 58 - H GLU 54 far 0 63 0 - 7.6-7.9 HD2 PRO 126 - H GLU 54 far 0 75 0 - 8.0-18.0 HA ARG 48 - H ARG 44 far 0 100 0 - 8.4-9.3 Violated in 0 structures by 0.00 A. Peak 720 from n15no.peaks (4.06, 8.43, 123.79 ppm; 4.19 A): 2 out of 5 assignments used, quality = 0.96: HA ALA 43 + H ARG 44 OK 95 95 100 100 3.5-3.5 3.6=100 HA ALA 42 + H ARG 44 OK 27 100 28 99 4.1-4.7 3.6/123=63, 3.0/579=53, 5.0/1655=42, 5.4/128=36...(11) HA LEU 68 - H ARG 44 far 0 99 0 - 6.1-8.0 HA LEU 96 - H GLU 54 far 0 80 0 - 6.6-7.6 HA3 GLY 39 - H ARG 44 far 0 100 0 - 6.7-7.8 Violated in 0 structures by 0.00 A. Peak 721 from n15no.peaks (4.25, 8.43, 123.79 ppm; 3.52 A): 1 out of 2 assignments used, quality = 0.68: HA GLU 53 + H GLU 54 OK 68 69 100 100 2.1-2.2 3.6=96, 3.0/1343=42, 2182/3.0=38, 96/4.4=35...(7) HA THR 56 - H GLU 54 far 0 81 0 - 7.2-7.3 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 6 assignments used, quality = 1.00: QB ALA 43 + H ARG 44 OK 100 100 100 100 2.4-2.9 3.5=100 HG LEU 45 - H ARG 44 far 0 99 0 - 4.2-6.4 QG ARG 48 - H ARG 44 far 0 97 0 - 5.9-9.1 QG ARG 74 - H ARG 44 far 0 81 0 - 7.1-9.1 QB ALA 95 - H GLU 54 far 0 81 0 - 7.6-8.3 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 3 assignments used, quality = 1.00: HA VAL 104 + H VAL 104 OK 100 100 100 100 2.8-2.8 3.0=100 HD2 PRO 97 - H VAL 104 far 0 90 0 - 8.8-9.2 HA2 GLY 94 - H VAL 104 far 0 93 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 725 from n15no.peaks (0.55, 7.97, 117.89 ppm; 4.73 A increased from 4.45 A): 1 out of 1 assignment used, quality = 0.96: QD1 LEU 96 + H VAL 104 OK 96 96 100 100 4.2-4.7 3591/2.9=90, 3589/728=77, 3356=74, 1609/1676=69...(8) Violated in 1 structures by 0.00 A. Peak 726 from n15no.peaks (0.88, 7.97, 117.89 ppm; 2.78 A): 1 out of 5 assignments used, quality = 0.97: QQG VAL 104 + H VAL 104 OK 97 97 100 99 1.8-2.1 2.9=89, 1.9/728=60, 1219/637=34, 3583/486=19...(13) QG2 ILE 100 - H VAL 104 far 0 87 0 - 3.1-3.5 QD1 LEU 122 - H VAL 104 far 0 95 0 - 3.4-4.1 QD1 ILE 100 - H VAL 104 far 0 100 0 - 4.7-5.2 QD2 LEU 122 - H VAL 104 far 0 93 0 - 4.8-5.8 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 3 assignments used, quality = 0.84: QB ALA 42 + H GLU 41 OK 84 85 100 99 4.1-4.3 700/4.6=59, 5.9=45, 5.6/736=31, 5.6/733=28...(14) QB ALA 102 - H VAL 104 far 3 100 3 - 4.5-4.8 HB3 LEU 118 - H VAL 104 far 0 83 0 - 5.1-6.2 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 5 assignments used, quality = 0.95: HB VAL 104 + H VAL 104 OK 95 100 100 95 2.6-2.7 1.9/726=66, 3576=50, 3577/637=27, 3598/738=20...(10) HB3 GLN 101 - H VAL 104 far 0 92 0 - 5.4-5.9 QB ARG 123 - H VAL 104 far 0 99 0 - 8.2-9.8 HB2 PRO 109 - H VAL 104 far 0 71 0 - 8.2-8.7 HB3 PRO 126 - H VAL 104 far 0 90 0 - 9.5-21.6 Violated in 0 structures by 0.00 A. Peak 729 from n15no.peaks (3.23, 7.96, 118.08 ppm; 4.67 A): 1 out of 4 assignments used, quality = 0.81: QD ARG 103 + H VAL 104 OK 81 81 100 100 3.3-4.7 3561=89, 3552/3.6=71, 3.3/3569=68, 3.3/3567=53...(9) HD3 PRO 97 - H VAL 104 far 0 85 0 - 7.0-7.5 QD ARG 46 - H GLU 41 far 0 85 0 - 7.8-8.4 HA LEU 73 - H GLU 41 far 0 100 0 - 8.3-9.2 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 3.7=100 HB3 TRP 72 - H GLU 41 far 0 96 0 - 5.0-6.0 HA ARG 44 - H GLU 41 far 0 87 0 - 6.8-7.4 Violated in 0 structures by 0.00 A. Peak 733 from n15no.peaks (1.81, 7.96, 118.08 ppm; 3.76 A increased from 3.17 A): 1 out of 5 assignments used, quality = 0.96: HB3 GLU 41 + H GLU 41 OK 96 96 100 100 3.3-3.6 1.8/736=91, 4.0=80, 3.0/734=65, 3.0/735=61...(10) HG2 ARG 103 - H VAL 104 far 1 54 3 - 3.7-5.0 HB ILE 100 - H VAL 104 far 0 83 0 - 5.2-5.6 HG2 ARG 123 - H VAL 104 far 0 75 0 - 8.3-12.1 QB ARG 48 - H GLU 41 far 0 71 0 - 9.9-11.1 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 4 assignments used, quality = 0.92: HG2 GLU 41 + H GLU 41 OK 92 100 95 96 1.9-2.7 1.8/735=65, 26/736=62, 3.0/733=45, 5.0=30...(9) QB GLN 107 - H VAL 104 far 0 62 0 - 5.0-6.9 QG GLU 99 - H VAL 104 far 0 68 0 - 6.4-7.2 QG GLU 125 - H VAL 104 far 0 72 0 - 9.6-17.6 Violated in 2 structures by 0.06 A. Peak 735 from n15no.peaks (2.20, 7.96, 118.08 ppm; 3.54 A): 1 out of 1 assignment used, quality = 0.88: HG3 GLU 41 + H GLU 41 OK 88 100 90 98 3.0-3.8 1.8/734=78, 3.0/736=64, 3.0/733=51, 5.0=36...(9) Violated in 4 structures by 0.03 A. Peak 736 from n15no.peaks (2.05, 7.96, 118.08 ppm; 3.00 A): 1 out of 8 assignments used, quality = 0.92: HB2 GLU 41 + H GLU 41 OK 92 100 100 92 2.1-2.7 1.8/733=47, 26/734=45, 4.0=41, 3.0/735=39...(7) HB3 PRO 38 - H GLU 41 far 0 71 0 - 4.3-6.6 QG PRO 38 - H GLU 41 far 0 98 0 - 5.6-6.8 HB2 GLN 101 - H VAL 104 far 0 85 0 - 5.7-6.1 HG3 GLN 101 - H VAL 104 far 0 85 0 - 6.3-7.1 QB GLU 99 - H VAL 104 far 0 81 0 - 7.3-7.7 QG PRO 126 - H VAL 104 far 0 76 0 - 9.2-18.6 HB3 PRO 97 - H VAL 104 far 0 64 0 - 9.8-10.1 Violated in 0 structures by 0.00 A. Peak 737 from n15no.peaks (4.02, 7.96, 118.08 ppm; 4.12 A increased from 3.88 A): 1 out of 2 assignments used, quality = 0.72: HA ILE 100 + H VAL 104 OK 72 79 98 94 3.7-4.2 1617/1676=52, 3455/4.3=45, 5.3/3526=29, 3549/5.6=27...(8) HA ALA 43 - H GLU 41 far 0 68 0 - 6.8-7.3 Violated in 1 structures by 0.01 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 3.5-3.8 3526=69, 3598/728=52, 516/637=51, 244/486=47...(12) HD3 PRO 109 - H VAL 104 far 0 78 0 - 6.0-6.6 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 GLU 99 - H VAL 104 far 0 65 0 - 7.2-7.5 HA LEU 118 - H VAL 104 far 0 93 0 - 7.8-8.6 HA PRO 98 - H VAL 104 far 0 89 0 - 7.9-8.3 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 = 0.78: HA PRO 40 + H ALA 43 OK 78 89 100 88 3.3-3.7 1631/2.9=74, 5.3/129=34, 7.5/698=19, 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 2.8-2.9 2.9=100 HA ARG 66 - H ARG 48 far 0 90 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 742 from n15no.peaks (3.28, 8.37, 112.28 ppm; 4.29 A increased from 4.03 A): 1 out of 3 assignments used, quality = 1.00: HB2 PHE 47 + H ARG 48 OK 100 100 100 100 2.5-4.2 4.6=79, 1.8/743=76, 2.4/137=62, 674/132=57...(10) HB2 PHE 50 - H ARG 48 far 0 89 0 - 5.2-6.0 QD ARG 46 - H ARG 48 far 0 78 0 - 5.5-6.5 Violated in 0 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 2.6-3.1 4.6=82, 1.8/742=78, 2.4/137=63, 675/132=59...(12) 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 = 1.00: QD ARG 48 + H ARG 48 OK 100 100 100 100 2.7-4.4 2.1/747=84, 1173/2.9=77, 5.2=66, 5.6/138=42...(10) HB3 HIS 51 - H ARG 48 far 0 63 0 - 9.5-9.9 Violated in 0 structures by 0.00 A. Peak 745 from n15no.peaks (2.75, 8.37, 112.28 ppm; 4.69 A): 1 out of 3 assignments used, quality = 0.83: HA ARG 44 + H ARG 48 OK 83 87 100 96 3.9-4.7 676/132=59, 1810/742=44, 5.4/1958=42, 1809/743=38...(7) HB3 TRP 72 - H ARG 48 far 0 96 0 - 7.3-8.1 QB PRO 40 - H ARG 48 far 0 92 0 - 9.7-10.4 Violated in 3 structures by 0.00 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 2.1-2.4 3.2=100 HG LEU 87 - H ARG 48 far 0 93 0 - 7.9-8.8 HB3 GLU 41 - H ARG 48 far 0 100 0 - 9.3-10.3 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 5 assignments used, quality = 0.99: QG ARG 48 + H ARG 48 OK 99 99 100 100 2.2-4.1 4.3=82, 2.1/744=60, 4.3/138=49, ~1173=38...(12) QG ARG 46 - H ARG 48 far 0 76 0 - 4.4-6.2 HG LEU 45 - H ARG 48 far 0 98 0 - 5.5-7.1 QB ALA 43 - H ARG 48 far 0 92 0 - 6.2-6.8 QB ALA 95 - H ARG 48 far 0 96 0 - 7.1-7.6 Violated in 3 structures by 0.00 A. Peak 748 from n15no.peaks (0.73, 8.37, 112.28 ppm; 5.49 A increased from 4.88 A): 1 out of 4 assignments used, quality = 1.00: QD2 LEU 45 + H ARG 48 OK 100 100 100 100 4.6-5.4 1954=100, 764/1958=78, 6.7/745=41, 7.6/136=35...(8) QD1 LEU 65 - H ARG 48 far 0 76 0 - 7.4-8.0 QD1 LEU 87 - H ARG 48 far 0 98 0 - 8.3-9.2 QD1 LEU 84 - H ARG 48 far 0 98 0 - 9.3-9.9 Violated in 0 structures by 0.00 A. Peak 749 from n15no.peaks (3.26, 7.99, 115.01 ppm; 3.42 A): 1 out of 3 assignments used, quality = 0.63: HA LEU 73 + H LEU 73 OK 63 63 100 100 2.7-2.9 3.0=100 HB2 PHE 47 - H LEU 73 far 0 97 0 - 6.4-7.3 QD ARG 46 - H LEU 73 far 0 98 0 - 8.3-11.0 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 3 assignments used, quality = 0.94: HB3 TRP 72 + H LEU 73 OK 94 100 95 99 3.7-4.1 4.2=84, 228/315=61, 3.8/316=42, 2634/1936=29...(13) QB PRO 40 - H LEU 73 far 0 63 0 - 4.8-5.5 HB2 ASP 37 - H LEU 73 far 0 63 0 - 9.6-15.1 Violated in 3 structures by 0.01 A. Peak 751 from n15no.peaks (2.14, 7.99, 115.01 ppm; 4.58 A): 0 out of 5 assignments used, quality = 0.00: QB GLN 71 + H LEU 73 far 0 100 0 - 4.8-5.9 HB2 LEU 68 + H LEU 73 far 0 68 0 - 6.8-8.5 HG3 MET 83 + H LEU 73 far 0 95 0 - 7.0-7.7 HG3 PRO 40 + H LEU 73 far 0 68 0 - 7.3-8.2 QB GLU 67 + H LEU 73 far 0 92 0 - 8.4-9.3 Violated in 20 structures by 0.56 A. Peak 752 from n15no.peaks (1.25, 7.99, 115.01 ppm; 3.57 A): 2 out of 2 assignments used, quality = 1.00: HB2 LEU 73 + H LEU 73 OK 100 100 100 100 3.5-3.6 3.8=81, 1.8/753=71, 3.1/1928=52, 3.0/1936=45...(21) ?HB3 LEU 73 + H LEU 73 OK 84 92 100 92 2.2-2.4 1907=37, 1920/1928=32, 235/3.0=32, 998/290=28...(8) Violated in 0 structures by 0.00 A. Peak 753 from n15no.peaks (0.97, 7.99, 115.01 ppm; 3.64 A): 1 out of 2 assignments used, quality = 1.00: ?HB3 LEU 73 + H LEU 73 OK 100 100 100 100 2.2-2.4 1919/1928=79, 1906=78, 2649/3.0=73, 1900/3.8=68...(11) QD2 LEU 68 - H LEU 73 far 0 100 0 - 7.1-8.0 Violated in 0 structures by 0.00 A. Peak 754 from n15no.peaks (0.79, 7.99, 115.01 ppm; 3.40 A): 2 out of 3 assignments used, quality = 1.00: HG LEU 73 + H LEU 73 OK 100 100 100 100 2.7-3.1 2.1/1928=60, 1936=54, 3.0/753=49, 2.1/106=46...(23) ?HB3 LEU 73 + H LEU 73 OK 71 98 100 73 2.2-2.4 236/3.0=29, 1931/106=22, 1003/290=18, 241/3.8=17...(7) QD1 LEU 45 - H LEU 73 far 0 65 0 - 8.7-11.4 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 2.4-3.0 1928=98, 2.1/1936=60, 2.1/106=60, 3.1/753=58...(24) ?HB3 LEU 73 - H LEU 73 poor 19 38 100 48 2.2-2.4 237/3.0=15, 1002/290=13, 1777/106=12, 1915/1936=11...(6) HB3 ARG 44 - H LEU 73 far 0 76 0 - 5.2-7.0 Violated in 0 structures by 0.00 A. Peak 756 from n15no.peaks (4.14, 8.03, 115.23 ppm; 5.06 A increased from 4.50 A): 1 out of 1 assignment used, quality = 1.00: HA PHE 50 + H CYS 49 OK 100 100 100 100 4.6-5.0 3.0/141=94, 5.8=66, 3.0/2026=59, 3.0/2025=54...(9) 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 = 0.75: HA ARG 46 + H CYS 49 OK 75 83 100 90 3.0-3.6 2003/761=43, 771/141=41, 2002/760=39, 5.4/759=27...(6) HA PHE 92 - H CYS 49 far 0 99 0 - 9.3-10.1 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 1 assignment used, quality = 0.76: HA ARG 48 + H CYS 49 OK 76 76 100 100 3.3-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 759 from n15no.peaks (3.75, 8.03, 115.23 ppm; 5.12 A increased from 4.31 A): 1 out of 2 assignments used, quality = 0.90: HA LEU 45 + H CYS 49 OK 90 98 100 92 4.0-5.1 1958/138=72, 5.4/757=54, 673/7.9=17, 747/3.9=13 HA3 GLY 94 - H CYS 49 far 0 100 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 760 from n15no.peaks (3.08, 8.03, 115.23 ppm; 3.65 A): 1 out of 1 assignment used, quality = 0.99: HB2 CYS 49 + H CYS 49 OK 99 100 100 99 2.1-3.6 1.8/761=79, 4.1=73, 773/141=41, 2002/757=28...(9) Violated in 0 structures by 0.00 A. Peak 761 from n15no.peaks (2.89, 8.03, 115.23 ppm; 3.43 A): 1 out of 2 assignments used, quality = 0.96: HB3 CYS 49 + H CYS 49 OK 96 100 100 97 2.2-2.8 1.8/760=65, 4.1=60, 4.7/141=32, 2003/757=25...(9) HB3 HIS 51 - H CYS 49 far 0 95 0 - 7.4-7.8 Violated in 0 structures by 0.00 A. Peak 762 from n15no.peaks (1.81, 8.03, 115.23 ppm; 3.83 A): 1 out of 1 assignment used, quality = 0.71: QB ARG 48 + H CYS 49 OK 71 71 100 100 2.8-3.4 3.9=98, 3.2/138=61, 6.1/761=24, 6.1/760=24...(9) Violated in 0 structures by 0.00 A. Peak 763 from n15no.peaks (1.62, 8.03, 115.23 ppm; 4.82 A increased from 4.06 A): 1 out of 5 assignments used, quality = 0.99: QG ARG 48 + H CYS 49 OK 99 99 100 100 4.2-4.6 4.3=100 QG ARG 46 - H CYS 49 far 9 76 13 - 4.7-5.5 HG LEU 45 - H CYS 49 far 0 98 0 - 5.5-8.0 QB ALA 95 - H CYS 49 far 0 96 0 - 6.1-6.8 QB ALA 43 - H CYS 49 far 0 92 0 - 7.2-8.0 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: HB2 LEU 65 + H LEU 93 far 0 85 0 - 7.7-8.6 HB VAL 104 + H LEU 93 far 0 100 0 - 7.9-8.5 HB3 GLN 101 + H LEU 93 far 0 92 0 - 8.8-9.3 HB2 PRO 109 + H LEU 93 far 0 71 0 - 9.0-9.7 Violated in 20 structures by 3.66 A. Peak 765 from n15no.peaks (1.36, 8.13, 115.07 ppm; 3.63 A): 1 out of 3 assignments used, quality = 1.00: HB3 LEU 93 + H LEU 93 OK 100 100 100 100 2.8-3.6 3282=84, 1.8/3281=63, 3.1/767=52, 3.1/3300=45...(20) HG LEU 62 - H LEU 93 far 0 60 0 - 6.6-8.6 HB3 LEU 65 - H LEU 93 far 0 92 0 - 7.6-8.4 Violated in 0 structures by 0.00 A. Peak 766 from n15no.peaks (0.92, 8.13, 115.07 ppm; 4.27 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 3.7-4.2 3300=96, 2.1/767=85, 3.1/765=71, 877/3.0=65...(18) QG1 VAL 88 - H LEU 93 far 0 90 0 - 4.9-5.9 HB3 LEU 96 - H LEU 93 far 0 100 0 - 6.8-7.3 QG2 ILE 100 - H LEU 93 far 0 76 0 - 7.0-7.7 QD1 LEU 118 - H LEU 93 far 0 98 0 - 7.3-7.8 QD2 LEU 118 - H LEU 93 far 0 99 0 - 8.2-8.8 Violated in 0 structures by 0.00 A. Peak 767 from n15no.peaks (0.78, 8.13, 115.07 ppm; 3.71 A increased from 3.49 A): 1 out of 2 assignments used, quality = 0.85: QD2 LEU 93 + H LEU 93 OK 85 85 100 100 3.1-3.7 3294=66, 2.1/3300=58, 3.1/765=56, 881/3.0=55...(19) QD1 LEU 65 - H LEU 93 far 0 71 0 - 4.9-6.1 Violated in 1 structures by 0.00 A. Peak 768 from n15no.peaks (0.56, 8.13, 115.07 ppm; 4.53 A): 1 out of 1 assignment used, quality = 0.85: QD1 LEU 96 + H LEU 93 OK 85 85 100 100 4.0-4.5 3332/3.0=71, 3318/767=61, 3357=61, 148/440=53...(16) Violated in 0 structures by 0.00 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 2.8-2.8 3.0=100 HA GLN 64 - H PHE 50 far 0 73 0 - 9.1-10.4 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 1 assignment used, quality = 0.88: HA ARG 48 + H PHE 50 OK 88 90 100 97 3.4-4.0 3.6/141=76, 1997=57, 6.0/773=34, 6.0/774=34...(7) Violated in 0 structures by 0.00 A. Peak 771 from n15no.peaks (4.00, 6.89, 122.73 ppm; 5.11 A increased from 4.81 A): 1 out of 2 assignments used, quality = 0.80: HA ARG 46 + H PHE 50 OK 80 83 100 97 4.3-5.1 757/141=80, 2002/773=54, 2003/4.7=53, 7.9/770=26 HA PHE 92 - H PHE 50 far 0 99 0 - 7.6-8.2 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 = 0.98: HB2 PHE 50 + H PHE 50 OK 98 100 100 98 2.4-2.7 1.8/775=68, 2021=67, 2359/779=28, 781/4.6=22...(10) HB2 PHE 47 - H PHE 50 far 0 97 0 - 5.7-6.2 QD ARG 46 - H PHE 50 far 0 98 0 - 6.2-7.8 Violated in 0 structures by 0.00 A. Peak 773 from n15no.peaks (3.08, 6.89, 122.73 ppm; 4.36 A): 1 out of 2 assignments used, quality = 1.00: HB2 CYS 49 + H PHE 50 OK 100 100 100 100 3.4-4.4 4.7=82, 1.8/774=77, 760/141=70, 2002/771=33...(8) HB3 PHE 92 - H PHE 50 far 0 65 0 - 9.0-9.7 Violated in 2 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 3.0-4.1 4.7=84, 1.8/773=78, 4.1/141=64, 6.0/770=30...(8) QD ARG 48 - H PHE 50 far 0 85 0 - 5.2-6.9 HB3 HIS 51 - H PHE 50 far 0 93 0 - 5.7-6.0 Violated in 0 structures by 0.00 A. Peak 775 from n15no.peaks (2.62, 6.89, 122.73 ppm; 3.30 A): 1 out of 3 assignments used, quality = 0.97: HB3 PHE 50 + H PHE 50 OK 97 99 100 98 2.4-2.6 1.8/772=72, 2017=69, 2370/779=29, ~81=22...(9) HB2 CYS 69 - H PHE 50 far 0 83 0 - 8.1-11.2 HD3 ARG 44 - H PHE 50 far 0 95 0 - 9.0-11.9 Violated in 0 structures by 0.00 A. Peak 776 from n15no.peaks (1.84, 6.89, 122.73 ppm; 4.93 A increased from 4.64 A): 1 out of 1 assignment used, quality = 0.61: HG2 GLN 91 + H PHE 50 OK 61 100 100 61 4.0-4.7 3214/779=61 Violated in 0 structures by 0.00 A. Peak 777 from n15no.peaks (1.62, 6.89, 122.73 ppm; 5.21 A increased from 4.39 A): 2 out of 4 assignments used, quality = 0.97: QB ALA 95 + H PHE 50 OK 95 100 95 100 4.7-5.3 278/4.6=74, 2008/775=71, 1711/779=65, 2012/772=61...(11) QG ARG 48 + H PHE 50 OK 37 100 38 99 4.9-5.7 4.3/141=78, 3.4/770=74, 6.9/773=37, 6.9/774=37...(7) HG LEU 45 - H PHE 50 far 0 100 0 - 7.8-10.2 QB ALA 43 - H PHE 50 far 0 99 0 - 8.1-9.0 Violated in 0 structures by 0.00 A. Peak 778 from n15no.peaks (1.05, 6.89, 122.73 ppm; 5.30 A increased from 4.71 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 68 + H PHE 50 OK 100 100 100 100 3.8-5.3 2509=83, 2013/772=76, 2009/775=73, 2510/4.6=73 Violated in 0 structures by 0.00 A. Peak 779 from n15no.peaks (0.60, 6.89, 122.73 ppm; 4.28 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 65 + H PHE 50 OK 99 100 100 99 3.6-4.3 2359/772=64, 2370/775=64, 281/4.6=53, 2035/3.0=51...(8) HG2 ARG 44 - H PHE 50 far 0 100 0 - 8.3-11.1 Violated in 1 structures by 0.00 A. Peak 781 from n15no.peaks (3.26, 7.72, 126.92 ppm; 4.34 A): 1 out of 4 assignments used, quality = 1.00: HB2 PHE 50 + H HIS 51 OK 100 100 100 100 3.9-4.1 3.0/796=86, 4.6=84, 2.5/142=77, 772/4.6=53...(10) HB2 PHE 47 - H HIS 51 far 0 89 0 - 9.2-10.1 QD ARG 46 - H HIS 51 far 0 100 0 - 9.2-10.6 HD3 PRO 97 - H HIS 51 far 0 83 0 - 10.0-11.0 Violated in 0 structures by 0.00 A. Peak 782 from n15no.peaks (2.96, 7.72, 126.92 ppm; 3.89 A increased from 3.66 A): 1 out of 1 assignment used, quality = 0.99: HB2 HIS 51 + H HIS 51 OK 99 99 100 100 3.7-3.8 2057=96, 1.8/784=82, 790/4.6=39, 2041/796=31...(9) 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 = 0.93: HB3 HIS 51 + H HIS 51 OK 93 95 100 98 2.5-2.7 4.0=72, 1.8/782=64, 2038/796=34, 2054/4.6=28...(10) HB3 CYS 49 - H HIS 51 far 0 100 0 - 5.8-7.4 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 4.0-4.1 4.6=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 2 assignments used, quality = 0.00: HB2 GLN 64 + H HIS 51 far 0 97 0 - 6.4-7.3 QG GLU 54 + H HIS 51 far 0 98 0 - 9.6-10.0 Violated in 20 structures by 1.68 A. Peak 787 from n15no.peaks (1.61, 7.72, 126.92 ppm; 5.08 A): 1 out of 2 assignments used, quality = 1.00: QB ALA 95 + H HIS 51 OK 100 100 100 100 4.1-4.6 1718/3.0=90, 1722/142=79, 1727/4.6=68, 2046/784=58...(12) QG ARG 48 - H HIS 51 far 0 99 0 - 8.0-9.6 Violated in 0 structures by 0.00 A. Peak 788 from n15no.peaks (4.10, 8.30, 125.12 ppm; 3.68 A): 1 out of 2 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 - 9.6-10.2 Violated in 0 structures by 0.00 A. Peak 789 from n15no.peaks (3.82, 8.30, 125.12 ppm; 5.50 A increased from 5.06 A): 1 out of 5 assignments used, quality = 1.00: HD2 PRO 97 + H TYR 52 OK 100 100 100 100 4.4-5.5 40/4.6=82, 2061/791=78, 5.9/1727=58, ~3382=54...(6) HA2 GLY 94 - H TYR 52 far 0 63 0 - 7.9-8.5 HA GLU 54 - H TYR 52 far 0 92 0 - 8.2-8.4 HA ARG 48 - H TYR 52 far 0 87 0 - 8.5-9.3 HD3 PRO 98 - H TYR 52 far 0 85 0 - 8.6-9.5 Violated in 2 structures by 0.00 A. Peak 790 from n15no.peaks (2.95, 8.30, 125.12 ppm; 3.86 A): 1 out of 1 assignment used, quality = 0.95: HB2 HIS 51 + H TYR 52 OK 95 96 100 99 3.1-3.2 3.0/151=70, 2058=69, 1.8/2054=62, 782/4.6=38...(11) 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 1 assignment used, quality = 0.98: QB TYR 52 + H TYR 52 OK 98 100 100 98 2.1-2.2 3.4=86, 2.1/149=38, 1713/1727=36, ~41=25...(11) Violated in 0 structures by 0.00 A. Peak 792 from n15no.peaks (1.61, 8.30, 125.12 ppm; 3.69 A): 1 out of 2 assignments used, quality = 1.00: QB ALA 95 + H TYR 52 OK 100 100 100 100 1.9-2.4 1727=100, 1718/151=54, 1713/791=53, 1717/3.0=47...(15) QG ARG 48 - H TYR 52 far 0 99 0 - 8.4-10.8 Violated in 0 structures by 0.00 A. Peak 793 from n15no.peaks (1.86, 8.30, 125.12 ppm; 5.50 A increased from 5.22 A): 1 out of 2 assignments used, quality = 0.78: HG LEU 96 + H TYR 52 OK 78 97 83 98 5.4-5.6 3310/1727=78, ~1749=57, ~2060=54, 5.8/789=45 HG2 GLN 91 - H TYR 52 far 0 71 0 - 6.2-8.6 Violated in 17 structures by 0.09 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 - 6.5-7.6 QB GLU 54 + H TYR 52 far 0 100 0 - 8.0-8.7 HG LEU 93 + H TYR 52 far 0 73 0 - 9.3-10.3 HB3 GLU 60 + H TYR 52 far 0 90 0 - 9.9-12.3 HG LEU 68 + H TYR 52 far 0 85 0 - 9.9-13.2 Violated in 20 structures by 1.34 A. Peak 795 from n15no.peaks (2.22, 8.30, 125.12 ppm; 5.21 A): 0 out of 0 assignments used, quality = 0.00: Peak 796 from n15no.peaks (4.14, 7.72, 126.92 ppm; 2.93 A): 1 out of 2 assignments used, quality = 0.92: HA PHE 50 + H HIS 51 OK 92 100 100 92 2.2-2.2 2029=71, 81/75=31, 3.0/781=26, 2038/784=19...(8) HA GLN 64 - H HIS 51 far 0 73 0 - 9.2-10.2 Violated in 0 structures by 0.00 A. Peak 797 from n15no.peaks (7.29, 8.45, 126.41 ppm; 5.13 A): 1 out of 1 assignment used, quality = 1.00: QE PHE 50 + H GLU 53 OK 100 100 100 100 3.6-4.6 72/3.6=83, 262/4.0=72, 60/61=68, 266/1672=58...(6) Violated in 0 structures by 0.00 A. Peak 798 from n15no.peaks (4.23, 8.45, 126.41 ppm; 3.86 A): 1 out of 4 assignments used, quality = 1.00: HA GLU 53 + H GLU 53 OK 100 100 100 100 2.9-2.9 3.0=100 HA3 GLY 57 - H GLU 53 far 0 76 0 - 6.7-7.0 HA THR 56 - H GLU 53 far 0 78 0 - 6.9-7.1 HA GLU 60 - H GLU 53 far 0 99 0 - 8.0-8.8 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 2 assignments used, quality = 1.00: HA TYR 52 + H GLU 53 OK 100 100 100 100 2.1-2.2 2073=100, 41/61=48, 2084/2093=34, 2071/797=21...(7) HD2 PRO 58 - H GLU 53 far 0 96 0 - 6.5-7.0 Violated in 0 structures by 0.00 A. Peak 800 from n15no.peaks (2.79, 8.45, 126.41 ppm; 4.36 A): 1 out of 2 assignments used, quality = 0.99: QB TYR 52 + H GLU 53 OK 99 99 100 100 3.6-3.8 4.0=100 HB2 ASP 120 - H GLU 53 far 0 96 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 801 from n15no.peaks (2.16, 8.45, 126.41 ppm; 4.00 A): 1 out of 2 assignments used, quality = 1.00: QG GLU 53 + H GLU 53 OK 100 100 100 100 1.9-2.1 2093=100, 96/3.0=74, 2.5/2095=73, 2.5/2097=70...(15) HB3 GLN 64 - H GLU 53 far 0 90 0 - 8.6-9.4 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 4 assignments used, quality = 1.00: HB2 GLU 53 + H GLU 53 OK 100 100 100 100 3.5-3.7 3.9=100 QB ARG 123 - H GLU 53 far 0 100 0 - 8.7-10.0 HB2 LEU 65 - H GLU 53 far 0 68 0 - 9.4-10.0 HB3 PRO 126 - H GLU 53 far 0 98 0 - 9.6-21.9 Violated in 0 structures by 0.00 A. Peak 803 from n15no.peaks (1.80, 8.45, 126.41 ppm; 3.84 A): 1 out of 3 assignments used, quality = 0.97: HB3 GLU 53 + H GLU 53 OK 97 97 100 100 3.3-3.6 3.9=97, 1.8/2097=76, 2.5/2093=73, ~96=31...(10) HG2 ARG 123 - H GLU 53 far 0 81 0 - 9.1-11.2 HB ILE 100 - H GLU 53 far 0 93 0 - 9.1-10.0 Violated in 0 structures by 0.00 A. Peak 804 from n15no.peaks (2.78, 8.39, 120.25 ppm; 3.10 A): 1 out of 2 assignments used, quality = 0.65: HB2 ASP 120 + H ASP 120 OK 65 68 100 95 2.1-2.4 1.8/1494=65, 1496=52, 4.6/597=26, 3900/625=18...(11) QB TYR 52 - H ASP 120 far 0 99 0 - 8.4-9.2 Violated in 0 structures by 0.00 A. Peak 805 from n15no.peaks (2.27, 8.39, 120.25 ppm; 3.27 A): 2 out of 5 assignments used, quality = 0.83: HG2 PRO 58 + H ASP 120 OK 73 96 100 76 2.7-3.1 1489/1496=30, 1486/1494=28, 1755/806=22, 3890/624=18...(7) HB VAL 119 + H ASP 120 OK 39 100 40 98 2.5-3.7 3968=61, 2.1/806=54, 2.1/807=44, 3967/599=42...(11) QG GLU 54 - H ASP 120 far 0 98 0 - 6.5-7.3 QB GLN 107 - H ASP 120 far 0 68 0 - 8.4-9.9 HG2 PRO 97 - H ASP 120 far 0 97 0 - 9.4-10.5 Violated in 0 structures by 0.00 A. Peak 806 from n15no.peaks (0.98, 8.39, 120.25 ppm; 3.71 A): 1 out of 1 assignment used, quality = 1.00: QG2 VAL 119 + H ASP 120 OK 100 100 100 100 2.0-3.1 3981=82, 2.1/3968=63, 2.1/807=58, 1761/2.9=52...(15) Violated in 0 structures by 0.00 A. Peak 807 from n15no.peaks (1.09, 8.39, 120.25 ppm; 4.17 A increased from 3.92 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 119 + H ASP 120 OK 100 100 100 100 2.0-4.0 3970=94, 2.1/806=82, 3969/599=77, 2.1/3968=76...(14) Violated in 0 structures by 0.00 A. Peak 808 from n15no.peaks (2.01, 8.40, 119.93 ppm; 3.74 A): 1 out of 3 assignments used, quality = 0.97: QB GLU 54 + H ALA 55 OK 97 100 100 97 2.9-3.1 4.0=82, 2115/3.0=43, 5.5/3905=28, 5.8/810=22...(8) HB3 GLU 60 - H ALA 55 far 0 98 0 - 7.8-9.3 HB3 PRO 97 - H ALA 55 far 0 81 0 - 9.1-10.2 Violated in 0 structures by 0.00 A. Peak 809 from n15no.peaks (2.28, 8.40, 119.93 ppm; 4.33 A increased from 3.65 A): 1 out of 5 assignments used, quality = 0.92: QG GLU 54 + H ALA 55 OK 92 92 100 100 2.3-4.2 4.3=100 QG GLU 125 - H ALA 55 far 0 71 0 - 8.1-16.6 HG2 PRO 97 - H ALA 55 far 0 100 0 - 8.2-10.7 HB VAL 119 - H ALA 55 far 0 98 0 - 8.9-11.1 HG2 PRO 58 - H ALA 55 far 0 87 0 - 9.1-9.4 Violated in 0 structures by 0.00 A. Peak 810 from n15no.peaks (1.81, 8.40, 119.93 ppm; 4.62 A): 1 out of 3 assignments used, quality = 0.73: HB3 GLU 53 + H ALA 55 OK 73 73 100 99 2.7-3.0 3.0/3905=83, ~1709=53, 5.8/808=41, 2081/812=39...(8) HG2 ARG 123 - H ALA 55 far 0 99 0 - 7.7-9.4 HB3 ARG 124 - H ALA 55 far 0 90 0 - 8.7-14.2 Violated in 0 structures by 0.00 A. Peak 811 from n15no.peaks (1.43, 8.40, 119.93 ppm; 3.08 A): 1 out of 1 assignment used, quality = 1.00: QB ALA 55 + H ALA 55 OK 100 100 100 100 2.1-2.1 2.9=100 Violated in 0 structures by 0.00 A. Peak 812 from n15no.peaks (1.30, 8.40, 119.93 ppm; 4.48 A): 1 out of 1 assignment used, quality = 0.81: QG2 THR 56 + H ALA 55 OK 81 83 100 98 3.9-4.4 4.0/153=60, 1764/3.6=40, 6.3=37, 2081/810=35...(11) 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 5 assignments used, quality = 1.00: HA GLU 54 + H THR 56 OK 100 100 100 100 3.7-3.9 2186=96, 3.6/153=75, 4.8/1707=63, 821/4.6=59...(10) HD3 PRO 58 - H THR 56 far 0 81 0 - 6.7-6.8 QA GLY 128 - H THR 56 far 0 100 0 - 7.0-22.2 HD2 PRO 126 - H THR 56 far 0 93 0 - 8.4-19.2 HD2 PRO 97 - H THR 56 far 0 87 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 814 from n15no.peaks (2.16, 7.72, 110.06 ppm; 4.17 A): 1 out of 1 assignment used, quality = 1.00: QG GLU 53 + H THR 56 OK 100 100 100 100 3.6-4.0 2091=94, 2078/818=54, 2.5/816=53, 2.5/2096=53...(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): 1 out of 4 assignments used, quality = 0.95: HB2 GLU 53 + H THR 56 OK 95 95 100 100 4.1-4.7 2096=94, 2.5/814=84, 1.8/816=80, 2082/818=59...(7) HB3 GLU 60 - H THR 56 far 0 87 0 - 5.4-6.7 HB3 PRO 126 - H THR 56 far 0 100 0 - 7.5-19.7 QB ARG 123 - H THR 56 far 0 95 0 - 8.1-9.3 Violated in 0 structures by 0.00 A. Peak 816 from n15no.peaks (1.79, 7.72, 110.06 ppm; 4.83 A): 1 out of 2 assignments used, quality = 1.00: HB3 GLU 53 + H THR 56 OK 100 100 100 100 2.5-3.0 2.5/814=83, 2094=83, 1.8/2096=79, 2081/818=66...(9) HB3 ARG 124 - H THR 56 far 0 97 0 - 9.8-14.9 Violated in 0 structures by 0.00 A. Peak 817 from n15no.peaks (1.44, 7.72, 110.06 ppm; 3.53 A): 1 out of 1 assignment used, quality = 0.99: QB ALA 55 + H THR 56 OK 99 99 100 100 2.7-2.9 1707=99, 2.9/153=50, 2106/3.0=42, 1709/2096=27...(10) 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 2.1-2.4 4.0=84, 704/3.0=67, 2.1/2119=60, 2078/814=40...(12) 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): 1 out of 3 assignments used, quality = 0.64: HA THR 56 + H GLY 57 OK 64 65 100 98 3.4-3.4 3.6=87, 3.2/827=42, 110/4.3=27, 4.6/826=25...(10) HB THR 56 - H GLY 57 far 0 97 0 - 4.0-4.1 HA ALA 55 - H GLY 57 far 0 100 0 - 4.2-4.4 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 3 assignments used, quality = 0.97: HA3 GLY 57 + H GLY 57 OK 97 97 100 100 2.9-2.9 2.9=100 HA GLU 53 - H GLY 57 far 0 93 0 - 5.3-5.5 HA GLU 60 - H GLY 57 far 0 100 0 - 7.3-7.5 Violated in 0 structures by 0.00 A. Peak 821 from n15no.peaks (3.83, 7.62, 108.98 ppm; 3.90 A): 1 out of 5 assignments used, quality = 0.99: HA GLU 54 + H GLY 57 OK 99 100 100 99 2.8-2.9 2.5/822=51, 2185=49, 2183/400=34, 3.3/825=34...(12) HD3 PRO 58 - H GLY 57 far 0 93 0 - 4.7-4.7 QA GLY 128 - H GLY 57 far 0 98 0 - 6.1-20.8 HD2 PRO 126 - H GLY 57 far 0 99 0 - 8.2-17.8 HD2 PRO 97 - H GLY 57 far 0 97 0 - 9.3-10.0 Violated in 0 structures by 0.00 A. Peak 822 from n15no.peaks (2.00, 7.62, 108.98 ppm; 4.58 A increased from 4.31 A): 1 out of 5 assignments used, quality = 0.86: QB GLU 54 + H GLY 57 OK 86 87 100 100 4.3-4.5 2.5/821=82, 2.1/825=57, 5.1/826=42, 3.2/159=40...(11) HB3 GLU 60 - H GLY 57 far 2 100 3 - 4.6-6.0 HB2 GLU 53 - H GLY 57 far 0 68 0 - 5.6-6.1 HB3 PRO 126 - H GLY 57 far 0 87 0 - 5.8-18.4 QB ARG 123 - H GLY 57 far 0 68 0 - 7.0-8.0 Violated in 1 structures by 0.00 A. Peak 823 from n15no.peaks (2.14, 7.62, 108.98 ppm; 4.65 A increased from 4.13 A): 2 out of 2 assignments used, quality = 0.96: HB2 GLU 60 + H GLY 57 OK 81 87 98 95 4.4-4.6 2236/827=56, 2107/3.6=55, 3.0/824=50, 4.0/398=43 QG GLU 53 + H GLY 57 OK 80 98 83 99 4.5-4.9 2078/827=63, 2103/4.3=58, 2091/4.6=52, 2085/821=43...(11) Violated in 0 structures by 0.00 A. Peak 824 from n15no.peaks (2.36, 7.62, 108.98 ppm; 5.50 A increased from 4.75 A): 1 out of 1 assignment used, quality = 0.89: HG3 GLU 60 + H GLY 57 OK 89 99 90 100 5.5-5.6 2229/827=82, 2105/4.3=71, 2108/3.6=68, 2239/398=54 Violated in 20 structures by 0.04 A. Peak 825 from n15no.peaks (2.29, 7.62, 108.98 ppm; 5.36 A increased from 4.76 A): 1 out of 6 assignments used, quality = 0.78: QG GLU 54 + H GLY 57 OK 78 78 100 100 4.9-5.1 2.1/822=92, 3.3/821=87, 231/400=68, 5.7/826=51...(10) HB2 PRO 126 - H GLY 57 far 2 68 3 - 4.9-19.6 QG GLU 125 - H GLY 57 far 0 87 0 - 6.1-15.7 HG2 PRO 58 - H GLY 57 far 0 71 0 - 6.5-6.7 HB VAL 119 - H GLY 57 far 0 90 0 - 8.0-9.1 HG2 PRO 97 - H GLY 57 far 0 100 0 - 9.6-11.8 Violated in 0 structures by 0.00 A. Peak 826 from n15no.peaks (1.44, 7.62, 108.98 ppm; 4.56 A increased from 3.84 A): 1 out of 1 assignment used, quality = 0.99: QB ALA 55 + H GLY 57 OK 99 99 100 100 4.2-4.4 2106/3.6=61, 817/4.6=57, 2.1/2124=55, 4.8/821=51...(12) 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 1 assignment used, quality = 0.99: QG2 THR 56 + H GLY 57 OK 99 99 100 100 2.3-2.6 4.2=84, 3.2/819=64, 2.1/2118=41, 1773/4.6=40...(16) Violated in 0 structures by 0.00 A. Peak 828 from n15no.peaks (2.48, 6.91, 111.94 ppm; 3.98 A increased from 3.53 A): 1 out of 2 assignments used, quality = 0.85: HG2 GLN 59 + HE22 GLN 59 OK 85 85 100 100 3.0-3.8 3.5=100 HG2 GLU 113 - HE22 GLN 59 far 0 87 0 - 5.1-7.4 Violated in 0 structures by 0.00 A. Peak 829 from n15no.peaks (2.48, 7.62, 111.94 ppm; 4.02 A increased from 3.39 A): 1 out of 2 assignments used, quality = 0.85: HG2 GLN 59 + HE21 GLN 59 OK 85 85 100 100 2.8-4.0 3.5=100 HG2 GLU 113 - HE21 GLN 59 far 0 87 0 - 6.6-9.0 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 5 assignments used, quality = 0.99: HA GLU 60 + H GLU 60 OK 99 99 100 100 2.8-2.8 3.0=100 HA3 GLY 57 - H GLU 60 far 0 76 0 - 3.5-3.6 HA THR 56 - H GLU 60 far 0 78 0 - 6.2-6.5 HA ALA 117 - H GLU 60 far 0 97 0 - 8.6-9.5 HA GLU 53 - H GLU 60 far 0 100 0 - 9.2-9.8 Violated in 0 structures by 0.00 A. Peak 831 from n15no.peaks (4.22, 8.49, 118.12 ppm; 4.09 A): 1 out of 5 assignments used, quality = 0.87: HA3 GLY 57 + H GLN 59 OK 87 89 100 98 3.7-4.0 1.8/170=64, 2147/832=52, 3.7/834=52, 5.6/836=32...(7) HA GLU 60 - H GLN 59 far 0 100 0 - 5.3-5.4 HA ALA 117 - H GLN 59 far 0 90 0 - 5.9-6.8 HA THR 56 - H GLN 59 far 0 63 0 - 7.8-8.1 HA GLU 53 - H GLN 59 far 0 99 0 - 9.7-10.0 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): 1 out of 4 assignments used, quality = 1.00: HD2 PRO 58 + H GLN 59 OK 100 100 100 100 3.8-3.9 1.8/834=74, 2.3/836=73, 2.3/2166=62, 2181=51...(12) HA TYR 52 - H GLN 59 far 0 100 0 - 8.3-8.7 HA ALA 63 - H GLN 59 far 0 100 0 - 8.7-9.3 HA GLU 114 - H GLN 59 far 0 98 0 - 9.4-9.9 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 5 assignments used, quality = 1.00: HA GLN 59 + H GLN 59 OK 100 100 100 100 2.8-2.8 2.9=100 QA GLY 127 - H GLN 59 far 0 99 0 - 6.7-18.6 QA GLY 121 - H GLN 59 far 0 89 0 - 8.5-9.2 HA PRO 112 - H GLN 59 far 0 83 0 - 9.3-10.1 HA ALA 115 - H GLN 59 far 0 76 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 834 from n15no.peaks (3.82, 8.49, 118.12 ppm; 4.06 A): 1 out of 5 assignments used, quality = 1.00: HD3 PRO 58 + H GLN 59 OK 100 100 100 100 2.7-2.7 1.8/832=77, 2.3/836=74, 2.3/2166=64, 2164=52...(13) QA GLY 128 - H GLN 59 far 0 78 0 - 6.0-20.8 HA GLU 113 - H GLN 59 far 0 87 0 - 6.5-7.3 HA GLU 54 - H GLN 59 far 0 92 0 - 6.7-7.1 HD2 PRO 126 - H GLN 59 far 0 99 0 - 9.8-18.3 Violated in 0 structures by 0.00 A. Peak 835 from n15no.peaks (2.48, 8.49, 118.12 ppm; 4.29 A increased from 3.43 A): 1 out of 3 assignments used, quality = 0.87: HG2 GLN 59 + H GLN 59 OK 87 87 100 100 3.5-4.1 2.5/837=92, 4.6=80, 1.8/2219=70, 2204/2.9=62...(17) HG2 GLU 113 - H GLN 59 far 0 85 0 - 7.0-9.2 HG3 GLN 64 - H GLN 59 far 0 100 0 - 8.2-8.4 Violated in 0 structures by 0.00 A. Peak 836 from n15no.peaks (2.23, 8.49, 118.12 ppm; 3.82 A increased from 3.40 A): 1 out of 2 assignments used, quality = 0.60: HG2 PRO 58 + H GLN 59 OK 60 60 100 99 3.6-3.7 2.3/832=63, 1.8/2166=62, 2.3/834=62, 5.0=43...(12) HG3 GLU 113 - H GLN 59 far 0 99 0 - 7.3-8.8 Violated in 0 structures by 0.00 A. Peak 837 from n15no.peaks (2.12, 8.49, 118.12 ppm; 2.96 A): 1 out of 4 assignments used, quality = 0.93: QB GLN 59 + H GLN 59 OK 93 95 100 98 2.2-2.7 3.3=72, 2.5/2219=31, 2.5/835=30, 4.0/165=22...(18) HB2 GLU 60 - H GLN 59 far 0 100 0 - 4.7-4.9 HB2 PRO 112 - H GLN 59 far 0 71 0 - 8.8-9.4 QB GLU 114 - H GLN 59 far 0 98 0 - 10.0-10.5 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): 1 out of 2 assignments used, quality = 0.50: HB2 LEU 62 + H GLN 59 OK 50 100 50 100 5.0-5.8 2198/2.9=94, 3.1/842=73, 2295=68, 883/161=67...(11) HG3 ARG 123 - H GLN 59 far 0 100 0 - 8.0-10.4 Violated in 12 structures by 0.11 A. Peak 839 from n15no.peaks (1.40, 8.49, 118.12 ppm; 5.50 A increased from 4.91 A): 0 out of 2 assignments used, quality = 0.00: HG LEU 62 + H GLN 59 far 7 99 8 - 5.4-5.9 QB ALA 115 + H GLN 59 far 0 99 0 - 7.6-8.2 Violated in 20 structures by 0.15 A. Peak 840 from n15no.peaks (1.24, 8.49, 118.12 ppm; 4.20 A): 1 out of 1 assignment used, quality = 0.99: QB ALA 116 + H GLN 59 OK 99 99 100 100 2.9-3.6 1620/4.1=57, 1621/836=52, 2132/4.1=48, 1625/3.6=48...(13) Violated in 0 structures by 0.00 A. Peak 841 from n15no.peaks (0.97, 8.49, 118.12 ppm; 5.50 A increased from 5.05 A): 1 out of 2 assignments used, quality = 0.96: QG2 VAL 119 + H GLN 59 OK 96 99 98 100 4.5-5.6 2140/4.1=78, 2131/4.1=78, 1760/832=75, 2156/834=70...(7) HG LEU 65 - H GLN 59 far 0 100 0 - 9.3-11.0 Violated in 4 structures by 0.01 A. Peak 842 from n15no.peaks (0.49, 8.49, 118.12 ppm; 5.25 A): 1 out of 1 assignment used, quality = 0.98: QD1 LEU 62 + H GLN 59 OK 98 98 100 100 3.9-4.3 2290/2.9=92, 1619/840=84, 3.1/838=63, 889/161=57...(18) Violated in 0 structures by 0.00 A. Peak 843 from n15no.peaks (3.79, 7.62, 111.94 ppm; 4.41 A): 1 out of 3 assignments used, quality = 0.61: HD3 PRO 58 + HE21 GLN 59 OK 61 65 100 93 3.9-4.4 1.8/846=53, 5.6/165=36, 2162/1.7=33, ~2165=23...(8) HA GLU 113 - HE21 GLN 59 far 0 97 0 - 6.0-6.9 HA LEU 62 - HE21 GLN 59 far 0 99 0 - 9.2-10.3 Violated in 1 structures by 0.00 A. Peak 844 from n15no.peaks (3.94, 7.62, 111.94 ppm; 4.87 A increased from 4.32 A): 2 out of 4 assignments used, quality = 0.97: HA GLN 59 + HE21 GLN 59 OK 88 97 90 100 4.1-4.9 1316/3.5=78, 2.9/165=77, 867/1.7=74, 129/3.5=73...(14) HA ALA 116 + HE21 GLN 59 OK 75 81 93 100 4.2-4.9 2.1/850=95, ~856=72, 5.0/849=47, ~2205=46...(14) QA GLY 127 - HE21 GLN 59 far 0 78 0 - 6.8-17.2 HA ALA 115 - HE21 GLN 59 far 0 98 0 - 7.6-8.5 Violated in 0 structures by 0.00 A. Peak 845 from n15no.peaks (4.22, 7.62, 111.94 ppm; 5.01 A): 1 out of 4 assignments used, quality = 0.78: HA ALA 117 + HE21 GLN 59 OK 78 78 100 99 2.4-3.4 2.1/849=83, 1624/850=72, ~855=63, 868/1.7=56 HA3 GLY 57 - HE21 GLN 59 far 0 97 0 - 6.0-6.7 HA LEU 118 - HE21 GLN 59 far 0 65 0 - 6.8-7.8 HA GLU 60 - HE21 GLN 59 far 0 100 0 - 8.0-8.6 Violated in 0 structures by 0.00 A. Peak 846 from n15no.peaks (4.10, 7.62, 111.94 ppm; 5.39 A increased from 5.07 A): 1 out of 2 assignments used, quality = 1.00: HD2 PRO 58 + HE21 GLN 59 OK 100 100 100 100 5.0-5.4 1.8/843=97, 832/165=74, ~2162=63, ~2165=34...(7) HA GLU 114 - HE21 GLN 59 far 0 98 0 - 6.8-7.7 Violated in 2 structures by 0.00 A. Peak 847 from n15no.peaks (2.76, 7.62, 111.94 ppm; 5.19 A): 0 out of 1 assignment used, quality = 0.00: QB TYR 52 + HE21 GLN 59 far 0 83 0 - 9.6-10.3 Violated in 20 structures by 4.79 A. Peak 848 from n15no.peaks (2.08, 7.62, 111.94 ppm; 4.15 A increased from 3.91 A): 1 out of 6 assignments used, quality = 0.63: QB GLN 59 + HE21 GLN 59 OK 63 63 100 100 3.9-4.2 4.0=100 HB3 PRO 58 - HE21 GLN 59 far 0 99 0 - 4.6-5.4 QG PRO 126 - HE21 GLN 59 far 0 93 0 - 6.4-17.3 HB2 GLU 125 - HE21 GLN 59 far 0 76 0 - 7.4-16.2 HB2 PRO 112 - HE21 GLN 59 far 0 90 0 - 9.4-10.2 HG2 PRO 109 - HE21 GLN 59 far 0 73 0 - 9.9-12.1 Violated in 1 structures by 0.00 A. Peak 849 from n15no.peaks (1.53, 7.62, 111.94 ppm; 4.69 A increased from 4.41 A): 1 out of 2 assignments used, quality = 0.90: QB ALA 117 + HE21 GLN 59 OK 90 95 100 95 3.8-4.6 2.1/845=68, 4.7/850=57, ~868=53, 5.0/844=19 QB ALA 63 - HE21 GLN 59 far 0 93 0 - 8.4-9.2 Violated in 0 structures by 0.00 A. Peak 850 from n15no.peaks (1.25, 7.62, 111.94 ppm; 3.70 A): 1 out of 2 assignments used, quality = 0.98: QB ALA 116 + HE21 GLN 59 OK 98 99 100 100 2.9-3.4 856/1.7=71, 1658=68, 1622/3.5=44, 2206/3.5=36...(16) QG2 THR 56 - HE21 GLN 59 far 0 63 0 - 8.0-8.5 Violated in 0 structures by 0.00 A. Peak 851 from n15no.peaks (0.90, 7.62, 111.94 ppm; 4.94 A): 0 out of 4 assignments used, quality = 0.00: QD2 LEU 118 + HE21 GLN 59 far 0 95 0 - 6.7-7.5 QG2 ILE 100 + HE21 GLN 59 far 0 100 0 - 7.8-9.1 QD1 ILE 100 + HE21 GLN 59 far 0 78 0 - 8.0-9.3 QG1 VAL 88 + HE21 GLN 59 far 0 100 0 - 9.2-10.3 Violated in 20 structures by 1.66 A. Peak 852 from n15no.peaks (0.50, 7.62, 111.94 ppm; 5.50 A increased from 4.94 A): 1 out of 1 assignment used, quality = 0.90: QD1 LEU 62 + HE21 GLN 59 OK 90 90 100 100 4.6-5.5 1619/850=91, 857/1.7=83, 2207/3.5=67, 2208/3.5=63...(9) Violated in 6 structures by 0.01 A. Peak 853 from n15no.peaks (0.28, 7.62, 111.94 ppm; 5.15 A): 0 out of 1 assignment used, quality = 0.00: QD2 LEU 62 + HE21 GLN 59 far 0 99 0 - 7.0-7.8 Violated in 20 structures by 2.29 A. Peak 854 from n15no.peaks (2.10, 6.91, 111.94 ppm; 4.68 A increased from 4.41 A): 1 out of 8 assignments used, quality = 0.93: QB GLN 59 + HE22 GLN 59 OK 93 93 100 100 3.5-4.5 4.0=100 HB3 PRO 58 - HE22 GLN 59 far 2 81 3 - 4.7-5.5 QB GLU 114 - HE22 GLN 59 far 0 87 0 - 6.8-8.0 HB2 GLU 60 - HE22 GLN 59 far 0 57 0 - 7.8-9.0 QG PRO 126 - HE22 GLN 59 far 0 63 0 - 7.9-18.0 HB2 PRO 112 - HE22 GLN 59 far 0 100 0 - 7.9-8.7 HB2 LEU 118 - HE22 GLN 59 far 0 71 0 - 8.0-9.4 HG2 PRO 109 - HE22 GLN 59 far 0 97 0 - 9.0-11.1 Violated in 0 structures by 0.00 A. Peak 855 from n15no.peaks (1.49, 6.91, 111.94 ppm; 4.63 A): 1 out of 2 assignments used, quality = 0.60: QB ALA 117 + HE22 GLN 59 OK 60 63 100 96 3.3-4.5 2.1/868=70, 4.7/856=55, ~845=50, 5.2/965=19...(7) HB3 LEU 118 - HE22 GLN 59 far 0 63 0 - 8.4-9.6 Violated in 0 structures by 0.00 A. Peak 856 from n15no.peaks (1.25, 6.91, 111.94 ppm; 3.81 A): 1 out of 2 assignments used, quality = 0.98: QB ALA 116 + HE22 GLN 59 OK 98 99 100 100 1.9-2.3 850/1.7=77, 1656=56, 1622/3.5=47, 1619/857=40...(16) QG2 THR 56 - HE22 GLN 59 far 0 63 0 - 8.1-9.0 Violated in 0 structures by 0.00 A. Peak 857 from n15no.peaks (0.48, 6.91, 111.94 ppm; 4.78 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 62 + HE22 GLN 59 OK 100 100 100 100 3.9-4.7 1619/856=79, 2290/867=61, 852/1.7=55, 842/164=41...(12) Violated in 0 structures by 0.00 A. Peak 858 from n15no.peaks (3.97, 8.58, 122.04 ppm; 3.88 A): 1 out of 3 assignments used, quality = 0.97: HA GLN 59 + H GLU 60 OK 97 97 100 100 3.5-3.6 3.6=100 QA GLY 127 - H GLU 60 far 0 100 0 - 6.8-20.5 HA PHE 92 - H GLU 60 far 0 68 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 859 from n15no.peaks (3.82, 8.58, 122.04 ppm; 4.98 A): 1 out of 4 assignments used, quality = 0.94: HD3 PRO 58 + H GLU 60 OK 94 99 100 96 4.2-4.4 834/4.6=60, 4.8/398=43, 6.9/2212=35, 2162/6.8=29...(8) QA GLY 128 - H GLU 60 far 0 92 0 - 5.6-22.3 HA GLU 54 - H GLU 60 far 0 99 0 - 7.0-7.5 HA GLU 113 - H GLU 60 far 0 71 0 - 8.2-8.8 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 3 assignments used, quality = 0.00: HG2 GLU 60 + H GLU 60 far 0 73 0 - 4.4-4.5 HG3 GLU 60 + H GLU 60 far 0 63 0 - 4.4-4.6 HB2 PRO 58 + H GLU 60 far 0 97 0 - 5.0-5.4 Violated in 20 structures by 0.34 A. Peak 861 from n15no.peaks (2.12, 8.58, 122.04 ppm; 2.94 A): 2 out of 4 assignments used, quality = 1.00: HB2 GLU 60 + H GLU 60 OK 97 98 100 99 2.3-2.5 2250=67, 1.8/862=62, 891/172=36, 3.0/2245=24...(16) QB GLN 59 + H GLU 60 OK 89 99 100 90 2.4-2.7 2212=58, 837/4.6=24, 2.5/2220=18, 2213/174=18...(11) HB3 GLN 64 - H GLU 60 far 0 73 0 - 8.9-9.1 HB2 PRO 112 - H GLU 60 far 0 85 0 - 9.6-10.3 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 = 0.96: HB3 GLU 60 + H GLU 60 OK 96 97 100 99 2.5-2.7 2251=71, 1.8/2250=59, 4.2/172=32, 3.0/2245=28...(17) HB3 PRO 126 - H GLU 60 far 0 96 0 - 8.2-21.8 QB GLU 54 - H GLU 60 far 0 73 0 - 8.2-8.9 QB ARG 123 - H GLU 60 far 0 83 0 - 9.2-10.6 HB2 GLU 53 - H GLU 60 far 0 83 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 863 from n15no.peaks (1.56, 8.58, 122.04 ppm; 5.27 A increased from 4.44 A): 1 out of 1 assignment used, quality = 0.99: QB ALA 63 + H GLU 60 OK 99 99 100 100 4.5-5.3 2225/3.0=97, ~389=52, 5.8/171=47, 6.6/1671=38...(6) Violated in 1 structures by 0.00 A. Peak 864 from n15no.peaks (1.43, 8.58, 122.04 ppm; 4.66 A): 0 out of 2 assignments used, quality = 0.00: QB ALA 55 + H GLU 60 far 0 100 0 - 8.5-8.7 QB ALA 115 + H GLU 60 far 0 63 0 - 9.3-9.9 Violated in 20 structures by 3.39 A. Peak 865 from n15no.peaks (1.28, 8.58, 122.04 ppm; 4.51 A): 1 out of 1 assignment used, quality = 1.00: QG2 THR 56 + H GLU 60 OK 100 100 100 100 3.7-4.1 1776=99, 1767/862=79, 2236/2250=61, 894/172=61...(10) Violated in 0 structures by 0.00 A. Peak 866 from n15no.peaks (3.80, 6.91, 111.94 ppm; 5.25 A increased from 4.67 A): 2 out of 4 assignments used, quality = 0.98: HA GLU 113 + HE22 GLN 59 OK 96 100 100 96 4.4-5.3 3842/856=85, 3837/857=65, 3824/965=24, 777/2298=3 HD3 PRO 58 + HE22 GLN 59 OK 47 95 50 100 4.7-5.6 843/1.7=82, 2162=66, ~846=61, 834/164=54...(9) HA LEU 62 - HE22 GLN 59 far 0 81 0 - 7.9-9.4 HA GLU 54 - HE22 GLN 59 far 0 60 0 - 9.2-10.1 Violated in 0 structures by 0.00 A. Peak 867 from n15no.peaks (3.96, 6.91, 111.94 ppm; 4.59 A): 1 out of 5 assignments used, quality = 1.00: HA GLN 59 + HE22 GLN 59 OK 100 100 100 100 3.1-4.3 2203/3.5=76, 2204/3.5=70, 2.9/164=61, 2290/857=54...(16) HA ALA 115 - HE22 GLN 59 far 0 76 0 - 6.8-8.0 QA GLY 121 - HE22 GLN 59 far 0 89 0 - 7.2-8.1 HA PRO 112 - HE22 GLN 59 far 0 83 0 - 8.0-9.0 QA GLY 127 - HE22 GLN 59 far 0 99 0 - 8.1-18.5 Violated in 0 structures by 0.00 A. Peak 868 from n15no.peaks (4.24, 6.91, 111.94 ppm; 4.84 A): 1 out of 2 assignments used, quality = 0.99: HA ALA 117 + HE22 GLN 59 OK 99 100 100 99 2.6-4.0 2.1/855=80, 3897/856=67, ~849=59, 845/1.7=51...(7) HA GLU 60 - HE22 GLN 59 far 0 90 0 - 7.5-8.8 Violated in 0 structures by 0.00 A. Peak 869 from n15no.peaks (7.04, 7.79, 121.29 ppm; 5.09 A): 1 out of 3 assignments used, quality = 0.94: QE PHE 92 + H ALA 61 OK 94 95 100 100 3.8-4.8 1666/2.9=90, 132/177=72, ~144=62, 110/872=58...(11) QD PHE 50 - H ALA 61 far 0 96 0 - 6.6-7.2 HD2 HIS 51 - H ALA 61 far 0 100 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 870 from n15no.peaks (6.84, 7.79, 121.29 ppm; 5.17 A increased from 4.86 A): 1 out of 2 assignments used, quality = 0.60: QD TYR 52 + H ALA 61 OK 60 60 100 100 3.9-5.0 1665/2.9=94, 2.2/871=74, ~1664=56, ~1602=51...(6) HE22 GLN 64 - H ALA 61 far 0 71 0 - 6.4-6.7 Violated in 0 structures by 0.00 A. Peak 871 from n15no.peaks (6.54, 7.79, 121.29 ppm; 5.31 A increased from 4.72 A): 1 out of 1 assignment used, quality = 1.00: QE TYR 52 + H ALA 61 OK 100 100 100 100 4.5-5.3 2.2/870=80, 46/872=79, 1664/2.9=74, ~244=72...(7) Violated in 0 structures by 0.00 A. Peak 872 from n15no.peaks (4.62, 7.79, 121.29 ppm; 4.38 A): 1 out of 1 assignment used, quality = 0.94: HA PRO 58 + H ALA 61 OK 94 95 100 100 3.5-3.6 1605/2.9=79, 875/177=54, 3.6/162=53, 46/871=44...(11) Violated in 0 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 2.7-2.8 3.0=100 HB THR 56 - H ALA 61 far 0 85 0 - 5.8-6.5 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 2 assignments used, quality = 0.00: HB THR 56 + H LEU 62 far 0 99 0 - 8.4-9.3 HA THR 56 + H LEU 62 far 0 60 0 - 9.0-9.9 Violated in 20 structures by 4.21 A. Peak 875 from n15no.peaks (4.62, 8.12, 116.72 ppm; 4.82 A): 1 out of 1 assignment used, quality = 0.94: HA PRO 58 + H LEU 62 OK 94 95 100 100 4.1-4.7 1605/882=85, 872/177=72, 110/132=54, 3.6/161=50...(10) Violated in 0 structures by 0.00 A. Peak 876 from n15no.peaks (4.10, 8.12, 116.72 ppm; 4.23 A): 0 out of 5 assignments used, quality = 0.00: HA ALA 63 + H LEU 62 far 0 100 0 - 5.2-5.5 HA TYR 52 + H LEU 62 far 0 100 0 - 6.5-7.0 HA GLN 64 + H LEU 62 far 0 89 0 - 6.9-7.0 HD2 PRO 58 + H LEU 62 far 0 96 0 - 7.4-7.8 HA GLU 85 + H LEU 62 far 0 57 0 - 8.8-10.3 Violated in 20 structures by 0.75 A. Peak 877 from n15no.peaks (3.97, 8.12, 116.72 ppm; 3.85 A increased from 3.62 A): 1 out of 3 assignments used, quality = 0.97: HA GLN 59 + H LEU 62 OK 97 97 100 100 3.3-3.8 2215=83, 2198/883=54, 2290/889=50, 3.6/175=40...(15) HA PHE 92 - H LEU 62 far 0 68 0 - 6.1-7.0 HA PRO 112 - H LEU 62 far 0 95 0 - 7.5-8.3 Violated in 1 structures by 0.00 A. Peak 878 from n15no.peaks (3.79, 8.12, 116.72 ppm; 3.45 A): 1 out of 4 assignments used, quality = 0.93: HA LEU 62 + H LEU 62 OK 93 93 100 100 2.7-2.8 3.0=100 HA GLU 113 - H LEU 62 far 0 100 0 - 6.2-6.8 HD3 PRO 58 - H LEU 62 far 0 83 0 - 7.0-7.4 HA ARG 66 - H LEU 62 far 0 100 0 - 8.3-8.7 Violated in 0 structures by 0.00 A. Peak 879 from n15no.peaks (2.72, 8.12, 116.72 ppm; 5.50 A increased from 5.35 A): 1 out of 1 assignment used, quality = 0.72: HG2 GLN 64 + H LEU 62 OK 72 100 73 100 5.5-5.6 1.8/880=91, 2329/3.6=78, 895/176=78, 2326/5.8=55...(8) Violated in 20 structures by 0.07 A. Peak 880 from n15no.peaks (2.46, 8.12, 116.72 ppm; 5.00 A increased from 4.45 A): 1 out of 3 assignments used, quality = 0.67: HG3 GLN 64 + H LEU 62 OK 67 71 100 94 4.6-4.8 1.8/879=69, 2349/3.6=55, 8.1/887=23, 8.2/176=22...(7) HG3 GLN 59 - H LEU 62 far 0 99 0 - 5.6-6.7 HG2 GLU 113 - H LEU 62 far 0 99 0 - 6.5-7.6 Violated in 0 structures by 0.00 A. Peak 881 from n15no.peaks (2.12, 8.12, 116.72 ppm; 4.02 A): 0 out of 6 assignments used, quality = 0.00: QB GLN 59 + H LEU 62 far 0 99 0 - 4.7-5.2 HB2 GLU 60 + H LEU 62 far 0 98 0 - 5.0-5.4 HB2 PRO 112 + H LEU 62 far 0 85 0 - 6.2-6.8 HB3 GLN 64 + H LEU 62 far 0 73 0 - 7.0-7.2 QB GLU 67 + H LEU 62 far 0 100 0 - 8.3-9.0 QB GLU 85 + H LEU 62 far 0 99 0 - 9.1-10.6 Violated in 20 structures by 0.35 A. Peak 882 from n15no.peaks (1.90, 8.12, 116.72 ppm; 3.10 A): 1 out of 4 assignments used, quality = 1.00: QB ALA 61 + H LEU 62 OK 100 100 100 100 2.2-2.7 1670=86, 2.9/177=49, 1603/3.0=31, 1666/132=26...(20) HB3 PRO 112 - H LEU 62 far 0 97 0 - 7.3-8.1 HB3 GLU 113 - H LEU 62 far 0 81 0 - 8.3-9.2 HG LEU 96 - H LEU 62 far 0 76 0 - 8.6-9.5 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 2 assignments used, quality = 0.98: HB2 LEU 62 + H LEU 62 OK 98 99 100 99 2.2-2.5 3.8=56, 1.8/885=55, 899/176=43, 3.1/889=38...(15) QB LEU 84 - H LEU 62 far 0 100 0 - 8.7-9.4 Violated in 0 structures by 0.00 A. Peak 884 from n15no.peaks (1.39, 8.12, 116.72 ppm; 3.94 A increased from 3.15 A): 1 out of 2 assignments used, quality = 1.00: HG LEU 62 + H LEU 62 OK 100 100 100 100 2.2-3.9 2300=81, 3.0/883=73, 2.1/889=73, 2.1/888=70...(17) QB ALA 115 - H LEU 62 far 0 95 0 - 7.3-8.2 Violated in 1 structures by 0.00 A. Peak 885 from n15no.peaks (1.33, 8.12, 116.72 ppm; 3.69 A increased from 3.28 A): 1 out of 3 assignments used, quality = 0.90: HB3 LEU 62 + H LEU 62 OK 90 90 100 100 3.5-3.6 3.8=89, 1.8/883=86, 901/176=55, 3.0/884=52...(15) HB3 LEU 65 - H LEU 62 far 0 85 0 - 6.4-6.8 HB3 LEU 89 - H LEU 62 far 0 100 0 - 9.6-11.6 Violated in 0 structures by 0.00 A. Peak 886 from n15no.peaks (0.91, 8.12, 116.72 ppm; 5.50 A increased from 4.76 A): 1 out of 3 assignments used, quality = 0.49: QG1 VAL 88 + H LEU 62 OK 49 98 50 100 4.9-5.9 2262/888=89, 2270/889=76, 2288/884=72, 2760/186=53 QG2 ILE 100 - H LEU 62 far 0 90 0 - 9.7-10.5 QD1 LEU 93 - H LEU 62 far 0 85 0 - 10.0-11.1 Violated in 10 structures by 0.17 A. Peak 887 from n15no.peaks (0.76, 8.12, 116.72 ppm; 4.60 A): 1 out of 2 assignments used, quality = 0.96: QD1 LEU 65 + H LEU 62 OK 96 96 100 100 3.3-3.8 2368/3.0=74, 1598/882=71, 2261/888=67, 2395/186=56...(17) QD2 LEU 89 - H LEU 62 far 0 63 0 - 8.1-9.6 Violated in 0 structures by 0.00 A. Peak 888 from n15no.peaks (0.29, 8.12, 116.72 ppm; 3.96 A increased from 3.73 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 62 + H LEU 62 OK 100 100 100 100 3.6-3.9 2313=83, 2.1/889=74, 2.1/884=71, 3.1/883=71...(21) Violated in 0 structures by 0.00 A. Peak 889 from n15no.peaks (0.49, 8.12, 116.72 ppm; 3.84 A): 1 out of 1 assignment used, quality = 0.98: QD1 LEU 62 + H LEU 62 OK 98 98 100 100 1.9-3.3 2304=70, 3.1/883=67, 2.1/884=67, 2.1/888=67...(21) Violated in 0 structures by 0.00 A. Peak 890 from n15no.peaks (2.38, 7.79, 121.29 ppm; 4.05 A): 2 out of 4 assignments used, quality = 0.86: HG2 GLU 60 + H ALA 61 OK 69 73 95 99 3.8-4.2 3.0/891=70, 5.2=46, 2227/3.6=46, 4.8/172=44...(11) HG3 GLU 60 + H ALA 61 OK 56 63 90 99 3.6-4.4 3.0/891=70, 1765/894=50, 5.2=46, 4.8/172=44...(10) HB2 PRO 58 - H ALA 61 far 0 97 0 - 5.2-5.5 HG2 GLU 67 - H ALA 61 far 0 99 0 - 9.7-11.0 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 5 assignments used, quality = 0.96: HB2 GLU 60 + H ALA 61 OK 96 100 98 98 2.5-2.8 4.2=56, 2250/172=47, 1.8/2252=39, 2465/894=37...(13) QB GLN 59 - H ALA 61 far 0 95 0 - 4.5-4.9 HB3 GLN 64 - H ALA 61 far 0 87 0 - 6.8-7.3 HB2 PRO 112 - H ALA 61 far 0 71 0 - 8.9-9.5 QB GLU 67 - H ALA 61 far 0 100 0 - 9.2-10.1 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 3 assignments used, quality = 1.00: QB ALA 61 + H ALA 61 OK 100 100 100 100 2.0-2.2 2.9=100 HG LEU 96 - H ALA 61 far 0 76 0 - 9.1-9.7 HB3 PRO 112 - H ALA 61 far 0 97 0 - 10.0-10.6 Violated in 0 structures by 0.00 A. Peak 893 from n15no.peaks (1.43, 7.79, 121.29 ppm; 3.96 A): 0 out of 2 assignments used, quality = 0.00: QB ALA 55 + H ALA 61 far 0 100 0 - 7.8-8.4 QB ALA 115 + H ALA 61 far 0 63 0 - 8.5-9.3 Violated in 20 structures by 3.63 A. Peak 894 from n15no.peaks (1.30, 7.79, 121.29 ppm; 3.85 A): 1 out of 3 assignments used, quality = 0.94: QG2 THR 56 + H ALA 61 OK 94 95 100 99 2.7-3.4 1600/2.9=64, 2465/891=52, 1767/4.2=44, 1776/172=42...(10) HB3 LEU 62 - H ALA 61 far 0 87 0 - 6.0-6.4 HG3 GLN 91 - H ALA 61 far 0 89 0 - 8.9-12.8 Violated in 0 structures by 0.00 A. Peak 895 from n15no.peaks (2.72, 7.73, 121.10 ppm; 4.90 A): 1 out of 1 assignment used, quality = 1.00: HG2 GLN 64 + H ALA 63 OK 100 100 100 100 4.0-4.4 907/180=86, 2326/900=83, 879/176=55, 2340/202=51...(8) Violated in 0 structures by 0.00 A. Peak 896 from n15no.peaks (2.45, 7.73, 121.10 ppm; 4.49 A): 0 out of 2 assignments used, quality = 0.00: HG3 GLN 59 + H ALA 63 far 0 100 0 - 6.1-7.6 HG2 GLU 113 + H ALA 63 far 0 92 0 - 6.5-7.7 Violated in 20 structures by 1.70 A. Peak 897 from n15no.peaks (2.12, 7.73, 121.10 ppm; 5.08 A increased from 4.06 A): 1 out of 6 assignments used, quality = 0.93: QB GLN 59 + H ALA 63 OK 93 99 98 96 4.6-5.1 2.5/2216=70, 2214/176=61, 5.6/389=52, 2213/7.7=26 HB2 GLU 60 - H ALA 63 far 0 98 0 - 5.6-5.9 HB3 GLN 64 - H ALA 63 far 0 73 0 - 6.0-6.4 QB GLU 67 - H ALA 63 far 0 100 0 - 6.3-7.3 HB2 PRO 112 - H ALA 63 far 0 85 0 - 7.0-7.8 QB GLU 85 - H ALA 63 far 0 99 0 - 8.7-10.6 Violated in 2 structures by 0.00 A. Peak 899 from n15no.peaks (1.76, 7.73, 121.10 ppm; 3.45 A): 1 out of 2 assignments used, quality = 0.98: HB2 LEU 62 + H ALA 63 OK 98 99 100 99 2.4-2.8 1.8/901=68, 1878=57, 883/176=55, 3.1/905=37...(9) QB LEU 84 - H ALA 63 far 0 100 0 - 7.9-8.7 Violated in 0 structures by 0.00 A. Peak 900 from n15no.peaks (1.56, 7.73, 121.10 ppm; 2.72 A): 1 out of 2 assignments used, quality = 0.90: QB ALA 63 + H ALA 63 OK 90 95 100 95 2.0-2.2 2.9=80, 911/180=34, 2225/389=25, 2326/895=14...(10) QG ARG 66 - H ALA 63 far 0 60 0 - 4.0-4.5 Violated in 0 structures by 0.00 A. Peak 901 from n15no.peaks (1.32, 7.73, 121.10 ppm; 3.57 A): 1 out of 2 assignments used, quality = 0.97: HB3 LEU 62 + H ALA 63 OK 97 98 100 99 3.1-3.5 1.8/899=76, 885/176=49, 2296=46, 3.1/905=40...(9) HB3 LEU 65 - H ALA 63 far 0 68 0 - 6.7-7.1 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; 5.01 A increased from 4.45 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 62 + H ALA 63 OK 99 99 100 100 4.5-4.8 4.8=100 Violated in 0 structures by 0.00 A. Peak 905 from n15no.peaks (0.49, 7.73, 121.10 ppm; 4.44 A): 1 out of 1 assignment used, quality = 0.98: QD1 LEU 62 + H ALA 63 OK 98 98 100 100 4.0-4.2 3.1/899=78, 4.8=77, 3.1/901=76, 889/176=71...(13) 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 3 assignments used, quality = 0.90: QD1 LEU 65 + H ALA 63 OK 90 90 100 99 4.4-5.0 2368/3.6=69, 2361/4.8=54, 4.9/202=49, 1598/6.0=42...(9) QD2 LEU 89 - H ALA 63 far 0 100 0 - 9.5-10.8 QD1 LEU 84 - H ALA 63 far 0 100 0 - 9.6-10.2 Violated in 5 structures by 0.01 A. Peak 907 from n15no.peaks (2.72, 8.13, 118.48 ppm; 3.45 A): 1 out of 1 assignment used, quality = 1.00: HG2 GLN 64 + H GLN 64 OK 100 100 100 100 2.1-2.2 2339=99, 1.8/908=70, 3.0/909=58, 159/2.9=52...(18) 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 4 assignments used, quality = 1.00: HG3 GLN 64 + H GLN 64 OK 100 100 100 100 2.4-2.6 2351=92, 1.8/907=74, 2334/909=63, 3.0/910=52...(19) HG3 GLN 59 - H GLN 64 far 0 63 0 - 8.8-9.8 HG2 GLU 113 - H GLN 64 far 0 96 0 - 8.9-10.0 HG2 GLN 59 - H GLN 64 far 0 71 0 - 9.3-10.2 Violated in 0 structures by 0.00 A. Peak 909 from n15no.peaks (2.29, 8.13, 118.48 ppm; 3.19 A): 1 out of 1 assignment used, quality = 1.00: HB2 GLN 64 + H GLN 64 OK 100 100 100 100 2.8-2.9 2343=68, 1.8/910=57, 2334/908=48, 3.0/907=46...(18) Violated in 0 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 7 assignments used, quality = 1.00: HB3 GLN 64 + H GLN 64 OK 100 100 100 100 3.6-3.6 2347=85, 1.8/909=84, 3.0/907=58, 1340/2.9=58...(19) QB GLU 67 - H GLN 64 far 0 92 0 - 4.7-5.6 HB2 GLU 60 - H GLN 64 far 0 97 0 - 6.0-6.3 HB2 LEU 68 - H GLN 64 far 0 68 0 - 6.2-9.5 QB GLN 59 - H GLN 64 far 0 65 0 - 6.8-7.2 QG GLU 53 - H GLN 64 far 0 90 0 - 7.5-7.9 QB GLU 85 - H GLN 64 far 0 93 0 - 9.9-11.6 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 2.6-2.9 1697=98, 900/180=49, 2326/907=29, 934/201=22...(14) HG3 ARG 70 - H GLN 64 far 0 63 0 - 9.6-11.8 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 1 assignment used, quality = 0.98: HG2 GLN 64 + HE21 GLN 64 OK 98 100 100 99 2.2-2.4 3.5=89, 3.0/915=38, 2339/188=31, 159/396=26...(8) 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 1 assignment used, quality = 0.97: HG3 GLN 64 + HE21 GLN 64 OK 97 97 100 100 2.7-3.0 3.5=100 Violated in 0 structures by 0.00 A. Peak 914 from n15no.peaks (2.37, 7.65, 110.83 ppm; 3.61 A): 1 out of 2 assignments used, quality = 0.91: HG3 GLU 60 + HE21 GLN 64 OK 91 93 100 98 2.6-3.2 923/1.7=66, 1.8/2242=61, 2238=60, 1765/919=35...(6) HG2 GLU 67 - HE21 GLN 64 far 0 99 0 - 7.3-8.4 Violated in 0 structures by 0.00 A. Peak 915 from n15no.peaks (2.14, 7.65, 110.83 ppm; 4.30 A increased from 4.05 A): 1 out of 6 assignments used, quality = 1.00: HB3 GLN 64 + HE21 GLN 64 OK 100 100 100 100 4.0-4.3 4.6=80, 3.0/912=78, 924/1.7=70, 910/188=51...(10) HB2 GLU 60 - HE21 GLN 64 far 2 97 3 - 4.4-4.9 QG GLU 53 - HE21 GLN 64 far 0 90 0 - 5.9-6.9 QB GLU 67 - HE21 GLN 64 far 0 92 0 - 6.8-7.6 QB GLN 59 - HE21 GLN 64 far 0 65 0 - 7.4-7.7 HB2 LEU 68 - HE21 GLN 64 far 0 68 0 - 9.0-12.1 Violated in 0 structures by 0.00 A. Peak 916 from n15no.peaks (2.01, 7.65, 110.83 ppm; 5.07 A increased from 4.27 A): 1 out of 1 assignment used, quality = 1.00: HB3 GLU 60 + HE21 GLN 64 OK 100 100 100 100 4.4-4.9 3.0/914=90, 3.0/2242=84, 1767/919=68, ~923=63...(6) Violated in 0 structures by 0.00 A. Peak 917 from n15no.peaks (1.55, 7.65, 110.83 ppm; 4.77 A): 1 out of 1 assignment used, quality = 1.00: QB ALA 63 + HE21 GLN 64 OK 100 100 100 100 3.7-4.1 2321/3.5=73, 1697/188=69, 926/1.7=62, 4.9/396=44...(8) 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 1 assignment used, quality = 0.00: QB ALA 55 + HE21 GLN 64 far 0 99 0 - 8.4-9.2 Violated in 20 structures by 3.76 A. Peak 919 from n15no.peaks (1.28, 7.65, 110.83 ppm; 4.51 A): 1 out of 1 assignment used, quality = 0.97: QG2 THR 56 + HE21 GLN 64 OK 97 100 98 99 3.8-4.5 1770/1.7=75, 1772=71, 1765/914=67, 2231/2242=58 Violated in 1 structures by 0.00 A. Peak 920 from n15no.peaks (1.02, 7.65, 110.83 ppm; 5.08 A): 0 out of 1 assignment used, quality = 0.00: QD1 LEU 68 + HE21 GLN 64 far 0 73 0 - 6.2-7.0 Violated in 20 structures by 1.70 A. Peak 921 from n15no.peaks (2.73, 6.87, 110.81 ppm; 3.68 A): 1 out of 1 assignment used, quality = 1.00: HG2 GLN 64 + HE22 GLN 64 OK 100 100 100 100 3.5-3.5 3.5=100 Violated in 0 structures by 0.00 A. Peak 922 from n15no.peaks (2.47, 6.87, 110.81 ppm; 3.87 A): 1 out of 1 assignment used, quality = 0.97: HG3 GLN 64 + HE22 GLN 64 OK 97 97 100 100 3.7-3.8 3.5=100 Violated in 0 structures by 0.00 A. Peak 923 from n15no.peaks (2.38, 6.87, 110.81 ppm; 3.84 A): 1 out of 2 assignments used, quality = 0.76: HG3 GLU 60 + HE22 GLN 64 OK 76 81 98 97 3.3-3.8 914/1.7=79, ~2242=48, 2237=44, 1765/1770=38 HG2 GLU 67 - HE22 GLN 64 far 0 100 0 - 7.7-8.6 Violated in 0 structures by 0.00 A. Peak 924 from n15no.peaks (2.14, 6.87, 110.81 ppm; 4.62 A increased from 4.35 A): 1 out of 6 assignments used, quality = 0.99: HB3 GLN 64 + HE22 GLN 64 OK 99 100 100 99 4.2-4.4 4.6=99 HB2 GLU 60 - HE22 GLN 64 far 0 97 0 - 5.5-5.9 QG GLU 53 - HE22 GLN 64 far 0 90 0 - 5.7-6.7 QB GLU 67 - HE22 GLN 64 far 0 92 0 - 7.4-8.3 QB GLN 59 - HE22 GLN 64 far 0 65 0 - 8.8-9.2 HB2 LEU 68 - HE22 GLN 64 far 0 68 0 - 9.4-12.3 Violated in 0 structures by 0.00 A. Peak 925 from n15no.peaks (2.03, 6.87, 110.81 ppm; 4.44 A): 0 out of 2 assignments used, quality = 0.00: HB3 GLU 60 + HE22 GLN 64 far 0 76 0 - 5.5-6.1 HG LEU 68 + HE22 GLN 64 far 0 96 0 - 7.9-10.5 Violated in 20 structures by 1.42 A. Peak 926 from n15no.peaks (1.55, 6.87, 110.81 ppm; 5.50 A increased from 4.82 A): 1 out of 1 assignment used, quality = 1.00: QB ALA 63 + HE22 GLN 64 OK 100 100 100 100 5.2-5.5 917/1.7=95, 2321/3.5=87, 911/388=67, 4.9/394=52...(7) Violated in 4 structures by 0.00 A. Peak 927 from n15no.peaks (1.45, 6.87, 110.81 ppm; 4.99 A): 0 out of 1 assignment used, quality = 0.00: QB ALA 55 + HE22 GLN 64 far 0 95 0 - 8.0-8.8 Violated in 20 structures by 3.31 A. Peak 928 from n15no.peaks (1.28, 6.87, 110.81 ppm; 4.76 A increased from 4.48 A): 1 out of 1 assignment used, quality = 1.00: QG2 THR 56 + HE22 GLN 64 OK 100 100 100 100 4.1-4.6 1770=99, 919/1.7=85, 1765/923=71 Violated in 0 structures by 0.00 A. Peak 929 from n15no.peaks (1.03, 6.87, 110.81 ppm; 5.27 A): 0 out of 1 assignment used, quality = 0.00: QD1 LEU 68 + HE22 GLN 64 far 0 89 0 - 6.2-7.2 Violated in 20 structures by 1.48 A. Peak 930 from n15no.peaks (1.95, 8.63, 120.45 ppm; 3.44 A): 1 out of 3 assignments used, quality = 0.99: HB2 LEU 65 + H LEU 65 OK 99 99 100 100 2.2-2.5 2384=65, 1.8/933=64, 3.1/936=46, 3.1/937=44...(17) QB ARG 70 - H LEU 65 far 0 68 0 - 7.5-8.0 QB ARG 46 - H LEU 65 far 0 63 0 - 8.4-9.9 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 2 assignments used, quality = 0.97: HB2 GLN 64 + H LEU 65 OK 97 97 100 100 2.2-3.0 2344=67, 1.8/2348=55, 909/201=55, 2334/2352=46...(15) HB VAL 88 - H LEU 65 far 0 57 0 - 4.5-7.6 Violated in 0 structures by 0.00 A. Peak 932 from n15no.peaks (2.14, 8.63, 120.45 ppm; 4.30 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 3.6-4.2 2348=100, 1.8/931=92, 910/201=66, 1340/3.6=64...(18) HB2 LEU 68 - H LEU 65 far 2 85 3 - 4.4-7.5 QB GLU 67 - H LEU 65 far 0 78 0 - 4.8-5.5 HB2 GLU 60 - H LEU 65 far 0 87 0 - 7.8-8.2 QG GLU 53 - H LEU 65 far 0 98 0 - 7.8-8.4 QB GLU 85 - H LEU 65 far 0 81 0 - 9.0-10.4 QB GLN 71 - H LEU 65 far 0 100 0 - 9.3-10.7 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 1 assignment used, quality = 1.00: HB3 LEU 65 + H LEU 65 OK 100 100 100 100 3.5-3.6 1.8/930=81, 2382=80, 3.1/936=53, 3.1/937=51...(19) Violated in 0 structures by 0.00 A. Peak 934 from n15no.peaks (1.55, 8.63, 120.45 ppm; 4.87 A increased from 4.10 A): 1 out of 2 assignments used, quality = 1.00: QB ALA 63 + H LEU 65 OK 100 100 100 100 4.4-4.9 1697/201=90, 2.9/202=73, 5.0/203=54, 2326/2340=53...(19) HG3 ARG 70 - H LEU 65 far 0 81 0 - 8.7-10.9 Violated in 2 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 2 assignments used, quality = 1.00: HG LEU 65 + H LEU 65 OK 100 100 100 100 2.1-4.3 2393=85, 2.1/936=85, 2.1/937=83, 3.0/930=79...(16) QD2 LEU 68 - H LEU 65 far 0 99 0 - 5.9-6.8 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 4 assignments used, quality = 1.00: QD1 LEU 65 + H LEU 65 OK 100 100 100 100 2.1-3.5 2400=80, 2.1/937=67, 3.1/930=62, 3.1/933=57...(19) QD1 LEU 84 - H LEU 65 far 0 85 0 - 7.7-8.5 QD1 LEU 87 - H LEU 65 far 0 85 0 - 9.2-9.8 QD2 LEU 89 - H LEU 65 far 0 81 0 - 9.5-10.6 Violated in 0 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 2.8-3.9 2408=80, 2.1/936=74, 793/3.0=68, 3.1/930=65...(15) Violated in 0 structures by 0.00 A. Peak 938 from n15no.peaks (0.28, 8.63, 120.45 ppm; 5.38 A increased from 5.06 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 62 + H LEU 65 OK 99 99 100 100 4.6-5.1 2315=94, 2261/936=82, 4.0/203=79, 2366/930=70...(14) QD1 LEU 73 - H LEU 65 far 0 100 0 - 8.5-9.1 Violated in 0 structures by 0.00 A. Peak 939 from n15no.peaks (2.71, 8.63, 120.45 ppm; 4.44 A): 1 out of 2 assignments used, quality = 0.90: HG2 GLN 64 + H LEU 65 OK 90 90 100 100 4.1-4.2 2340=82, 1.8/2352=82, 3.0/931=77, 2339/201=67...(15) HG2 GLN 71 - H LEU 65 far 0 100 0 - 9.1-10.2 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 2 assignments used, quality = 0.87: HD2 ARG 66 + H ARG 66 OK 87 87 100 100 4.1-4.9 2.5/942=92, 3.3/941=90, 1.8/2439=81, 2441=78...(11) HB3 PHE 92 - H ARG 66 far 0 83 0 - 6.7-7.5 Violated in 3 structures by 0.00 A. Peak 941 from n15no.peaks (1.87, 8.68, 119.18 ppm; 2.94 A): 1 out of 3 assignments used, quality = 0.95: QB ARG 66 + H ARG 66 OK 95 98 100 97 2.4-2.6 3.3=72, 2.1/942=45, 952/209=31, 2425/944=26...(10) QB ALA 61 - H ARG 66 far 0 76 0 - 5.9-6.7 HB2 LYS 80 - H ARG 66 far 0 100 0 - 8.3-10.5 Violated in 0 structures by 0.00 A. Peak 942 from n15no.peaks (1.58, 8.68, 119.18 ppm; 3.60 A): 1 out of 4 assignments used, quality = 0.98: QG ARG 66 + H ARG 66 OK 98 99 100 100 1.9-2.5 2.1/941=83, 4.3=58, 953/209=42, 2.5/2439=39...(15) QB ALA 43 - H ARG 66 far 0 68 0 - 8.7-9.7 QB ALA 95 - H ARG 66 far 0 60 0 - 8.7-9.3 Violated in 0 structures by 0.00 A. Peak 943 from n15no.peaks (1.35, 8.68, 119.18 ppm; 3.90 A): 1 out of 3 assignments used, quality = 0.99: HB3 LEU 65 + H ARG 66 OK 99 100 100 99 3.0-3.5 4.6=59, 3.1/946=48, 933/4.5=41, 3.1/947=40...(16) HB3 LEU 89 - H ARG 66 far 0 87 0 - 9.2-10.6 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 2 assignments used, quality = 1.00: QG2 VAL 88 + H ARG 66 OK 100 100 100 100 2.5-3.5 3162=80, 2429/3.0=66, 2425/941=59, 2.1/2767=53...(10) Violated in 0 structures by 0.00 A. Peak 945 from n15no.peaks (0.91, 8.68, 119.18 ppm; 4.61 A increased from 3.88 A): 1 out of 3 assignments used, quality = 0.98: QG1 VAL 88 + H ARG 66 OK 98 98 100 100 3.4-4.5 2767=92, 2.1/944=89, 2426/941=74, 3845/3.0=64...(12) QD2 LEU 86 - H ARG 66 far 0 68 0 - 9.6-11.7 Violated in 0 structures by 0.00 A. Peak 946 from n15no.peaks (0.76, 8.68, 119.18 ppm; 4.43 A increased from 4.17 A): 1 out of 5 assignments used, quality = 1.00: QD1 LEU 65 + H ARG 66 OK 100 100 100 100 3.9-4.2 3.1/943=71, 5.0=69, 2.1/947=62, 936/4.5=52...(16) QD1 LEU 84 - H ARG 66 far 0 85 0 - 5.7-6.4 QD1 LEU 87 - H ARG 66 far 0 85 0 - 7.5-8.2 QD2 LEU 89 - H ARG 66 far 0 81 0 - 9.1-10.1 Violated in 0 structures by 0.00 A. Peak 947 from n15no.peaks (0.60, 8.68, 119.18 ppm; 4.96 A increased from 4.67 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 65 + H ARG 66 OK 100 100 100 100 4.4-4.8 5.0=97, 2.1/946=87, 793/3.6=83, 3.1/943=82...(16) Violated in 0 structures by 0.00 A. Peak 948 from n15no.peaks (0.27, 8.68, 119.18 ppm; 5.00 A): 1 out of 3 assignments used, quality = 0.88: QD2 LEU 62 + H ARG 66 OK 88 93 95 100 4.1-5.0 2262/945=66, 2261/946=63, 2367/943=57, 2366/4.6=49...(11) QD1 LEU 73 - H ARG 66 far 0 98 0 - 6.9-7.5 Violated in 2 structures by 0.00 A. Peak 949 from n15no.peaks (3.11, 7.39, 119.79 ppm; 5.01 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 2.3-4.9 2.5/953=88, 3.3/952=83, 1.8/2434=68, 2436=68...(11) HA CYS 69 - H GLU 67 far 0 97 0 - 6.6-7.2 Violated in 0 structures by 0.00 A. Peak 950 from n15no.peaks (2.38, 7.39, 119.79 ppm; 3.67 A): 1 out of 1 assignment used, quality = 1.00: HG2 GLU 67 + H GLU 67 OK 100 100 100 100 2.5-3.3 2.5/951=78, 2472=74, 1.8/2468=55, 2477/217=35...(14) 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 5 assignments used, quality = 0.98: QB GLU 67 + H GLU 67 OK 98 100 100 98 2.1-2.3 2479=76, 2.5/950=39, 2.5/2468=28, 4.0/217=27...(14) HB3 GLN 64 - H GLU 67 far 0 87 0 - 5.1-5.9 QB GLN 71 - H GLU 67 far 0 87 0 - 6.2-7.7 QB GLU 85 - H GLU 67 far 0 100 0 - 8.8-10.2 HB2 PRO 112 - H GLU 67 far 0 71 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 952 from n15no.peaks (1.87, 7.39, 119.79 ppm; 3.74 A increased from 3.33 A): 1 out of 3 assignments used, quality = 0.98: QB ARG 66 + H GLU 67 OK 98 98 100 100 3.2-3.7 2437=83, 941/209=64, 2.1/953=60, 3.3/949=35...(16) HB2 LYS 80 - H GLU 67 far 0 100 0 - 7.4-10.1 QB ALA 61 - H GLU 67 far 0 76 0 - 7.4-8.3 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 3 assignments used, quality = 0.92: QG ARG 66 + H GLU 67 OK 92 92 100 100 1.9-2.4 4.2=92, 2.1/952=80, 2462/951=70, 942/209=62...(15) QB ALA 63 - H GLU 67 far 0 65 0 - 4.6-5.6 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 2 assignments used, quality = 0.98: HB3 LEU 65 + H GLU 67 OK 98 98 100 100 4.8-5.6 943/209=87, 3.1/957=69, 5.8/952=59, 6.2/214=52...(13) Violated in 5 structures by 0.01 A. Peak 955 from n15no.peaks (1.08, 7.39, 119.79 ppm; 4.45 A): 0 out of 1 assignment used, quality = 0.00: Violated in 20 structures by 4.76 A. Peak 956 from n15no.peaks (0.98, 7.39, 119.79 ppm; 4.55 A): 1 out of 4 assignments used, quality = 0.28: QD2 LEU 68 + H GLU 67 OK 28 92 30 100 4.4-6.1 2463/951=73, 2534/217=57, 2.1/2527=53, 2457/950=50...(13) HG LEU 65 - H GLU 67 far 0 99 0 - 5.6-7.4 QD2 LEU 87 - H GLU 67 far 0 89 0 - 10.0-10.8 Violated in 18 structures by 0.98 A. Peak 957 from n15no.peaks (0.76, 7.39, 119.79 ppm; 5.50 A increased from 5.20 A): 1 out of 4 assignments used, quality = 0.25: QD1 LEU 65 + H GLU 67 OK 25 100 25 100 5.3-6.4 946/209=82, 3.1/954=69, 5.8/952=58, 6.1/214=53...(12) QD1 LEU 84 - H GLU 67 far 6 85 8 - 5.6-6.4 QD1 LEU 87 - H GLU 67 far 0 85 0 - 8.2-9.0 Violated in 16 structures by 0.34 A. Peak 959 from n15no.peaks (8.59, 8.51, 119.52 ppm; 3.38 A): 1 out of 2 assignments used, quality = 0.95: H CYS 69 + H LEU 68 OK 95 100 100 95 2.4-2.7 4.7=39, 987/4.0=35, 4.3/972=34, 2515/971=26...(12) H GLU 60 - H ALA 116 far 0 62 0 - 8.8-9.4 Violated in 0 structures by 0.00 A. Peak 961 from n15no.peaks (4.21, 8.51, 119.52 ppm; 3.99 A): 1 out of 3 assignments used, quality = 1.00: HA GLU 67 + H LEU 68 OK 100 100 100 100 3.5-3.5 3.6=100 HA ALA 117 - H ALA 116 far 0 42 0 - 5.1-5.2 HA LEU 118 - H ALA 116 far 0 48 0 - 7.1-7.2 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 7 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 - 3.9-4.1 HA ALA 63 - H LEU 68 far 0 78 0 - 6.2-7.5 HD2 PRO 58 - H ALA 116 far 0 65 0 - 7.9-8.4 HA GLU 85 - H ALA 116 far 0 70 0 - 9.2-9.8 HA GLU 85 - H LEU 68 far 0 99 0 - 9.4-10.8 HA LEU 96 - H ALA 116 far 0 64 0 - 9.8-10.7 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 2 assignments used, quality = 0.99: H GLU 67 + H LEU 68 OK 99 100 100 99 2.3-2.6 217=85, 3.4/973=49, 950/5.2=27, 956/4.8=25...(14) QE PHE 47 - H LEU 68 far 0 73 0 - 5.0-5.9 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 1 assignment used, quality = 0.98: QE PHE 92 + H ALA 116 OK 98 98 100 100 2.9-4.3 162/2.9=83, 1688/982=81, 133=72, ~117=58...(15) Violated in 0 structures by 0.00 A. Peak 965 from n15no.peaks (6.92, 8.51, 119.75 ppm; 5.02 A increased from 4.73 A): 2 out of 5 assignments used, quality = 1.00: QD PHE 92 + H ALA 116 OK 95 100 95 100 4.1-5.1 1687/982=86, 2.2/964=78, 147/977=58, ~162=57...(8) HE22 GLN 59 + H ALA 116 OK 91 99 93 100 4.1-5.2 856/2.9=86, ~850=65, ~1658=60, 857/978=52...(14) H PHE 50 - H LEU 68 far 0 40 0 - 8.0-9.3 QD PHE 92 - H LEU 68 far 0 71 0 - 9.6-10.4 HE22 GLN 107 - H ALA 116 far 0 78 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 966 from n15no.peaks (3.94, 8.51, 119.75 ppm; 3.38 A): 2 out of 5 assignments used, quality = 0.97: HA ALA 116 + H ALA 116 OK 95 95 100 100 2.8-2.9 3.0=100 HA ALA 115 + H ALA 116 OK 42 100 43 100 3.5-3.5 3.6=85, 2.1/982=68, 2.9/565=56, 5.0/1662=28...(12) HA LEU 65 - H LEU 68 poor 19 53 95 38 3.1-3.5 2485/4.8=26, 2387/4.6=9, 5.4/2446=7 HA GLN 59 - H ALA 116 far 0 87 0 - 6.0-6.6 HA LEU 89 - H ALA 116 far 0 100 0 - 6.7-7.1 Violated in 0 structures by 0.00 A. Peak 967 from n15no.peaks (3.09, 8.51, 119.52 ppm; 5.41 A increased from 5.09 A): 1 out of 3 assignments used, quality = 0.78: HA CYS 69 + H LEU 68 OK 78 78 100 100 5.0-5.3 3.0/959=97, 5.8=81, 6.0/972=56, 6.1/971=51...(8) HD2 ARG 66 - H LEU 68 far 7 100 8 - 4.7-7.3 HB2 PHE 92 - H ALA 116 far 0 69 0 - 5.8-6.4 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): 2 out of 6 assignments used, quality = 1.00: QD2 LEU 68 + H LEU 68 OK 100 100 100 100 2.4-4.2 809/3.0=84, 2534=78, 2.1/971=78, 3.1/972=72...(14) QG2 VAL 119 + H ALA 116 OK 36 65 58 97 3.8-6.0 1759/3.0=63, ~3959=37, ~3960=36, 3977/133=25...(10) HG LEU 65 - H LEU 68 far 0 99 0 - 5.8-6.9 QD2 LEU 87 - H LEU 68 far 0 60 0 - 9.2-10.1 HG LEU 65 - H ALA 116 far 0 70 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 971 from n15no.peaks (1.05, 8.51, 119.52 ppm; 3.97 A increased from 3.74 A): 1 out of 2 assignments used, quality = 0.99: QD1 LEU 68 + H LEU 68 OK 99 99 100 100 1.8-3.8 2514=74, 3.1/972=65, 195/3.0=61, 2.1/2528=54...(15) Violated in 0 structures by 0.00 A. Peak 972 from n15no.peaks (1.53, 8.51, 119.52 ppm; 3.49 A): 1 out of 7 assignments used, quality = 0.89: HB3 LEU 68 + H LEU 68 OK 89 90 100 99 2.1-3.4 4.0=66, 3.1/971=44, 4.3/959=38, 3.0/2528=35...(14) QB ALA 117 - H ALA 116 far 0 68 0 - 4.0-4.3 HG3 ARG 70 - H LEU 68 far 0 100 0 - 5.1-7.9 QB ALA 63 - H LEU 68 far 0 87 0 - 6.4-7.5 HB2 LEU 96 - H ALA 116 far 0 64 0 - 9.0-9.9 QB ALA 63 - H ALA 116 far 0 56 0 - 9.7-10.1 Violated in 0 structures by 0.00 A. Peak 973 from n15no.peaks (2.10, 8.51, 119.52 ppm; 3.49 A increased from 3.11 A): 1 out of 10 assignments used, quality = 0.71: QB GLU 67 + H LEU 68 OK 71 73 100 97 2.4-3.5 4.0=68, 3.4/963=48, 2.5/2477=30, 2463/4.8=20...(11) QB GLU 114 - H ALA 116 far 0 59 0 - 4.3-4.5 HG2 PRO 109 - H ALA 116 far 0 69 0 - 5.1-6.4 HB2 PRO 112 - H ALA 116 far 0 72 0 - 5.4-5.8 HB3 PRO 58 - H ALA 116 far 0 48 0 - 5.5-5.8 HB2 LEU 118 - H ALA 116 far 0 48 0 - 6.8-7.0 QB GLN 59 - H ALA 116 far 0 65 0 - 7.1-7.8 QB GLU 85 - H ALA 116 far 0 44 0 - 8.5-9.2 QB GLU 85 - H LEU 68 far 0 71 0 - 9.9-11.3 QB PRO 75 - H LEU 68 far 0 98 0 - 9.9-11.1 Violated in 3 structures by 0.01 A. Peak 974 from n15no.peaks (1.95, 8.51, 119.52 ppm; 4.49 A increased from 3.78 A): 1 out of 9 assignments used, quality = 0.58: HG LEU 118 + H ALA 116 OK 58 64 100 92 4.3-4.4 3913/565=49, 1293/533=43, 3888/3.6=42, 6.8/1693=26...(7) HB3 GLU 113 - H ALA 116 far 0 36 0 - 5.1-5.4 HB2 LEU 65 - H LEU 68 far 0 100 0 - 5.2-5.6 QB ARG 46 - H LEU 68 far 0 76 0 - 6.1-7.9 HB2 LEU 93 - H ALA 116 far 0 58 0 - 6.6-8.9 HB VAL 104 - H ALA 116 far 0 56 0 - 7.0-7.7 HG LEU 122 - H ALA 116 far 0 64 0 - 9.2-9.7 HB2 LEU 65 - H ALA 116 far 0 72 0 - 9.6-10.5 QB ARG 123 - H ALA 116 far 0 42 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 975 from n15no.peaks (3.83, 8.51, 119.75 ppm; 3.82 A): 1 out of 8 assignments used, quality = 0.65: HA GLU 113 + H ALA 116 OK 65 65 100 99 3.4-3.7 1623/1662=68, 3824=43, 2.9/634=39, 575/533=37...(15) HA ARG 66 - H LEU 68 far 0 44 0 - 4.0-4.6 HD3 PRO 112 - H ALA 116 far 0 85 0 - 7.3-7.6 HD3 PRO 58 - H ALA 116 far 0 97 0 - 7.9-8.5 HA VAL 104 - H ALA 116 far 0 63 0 - 8.3-8.8 HA ARG 48 - H LEU 68 far 0 68 0 - 8.7-9.8 HA GLU 81 - H LEU 68 far 0 69 0 - 8.9-11.3 HA3 GLY 110 - H ALA 116 far 0 99 0 - 9.4-9.8 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 10 assignments used, quality = 0.43: QB GLU 67 + H LEU 68 OK 43 46 100 95 2.4-3.5 4.0=72, 3.4/217=34, 2.5/2477=25, 2463/4.8=21...(11) QB GLU 114 - H ALA 116 far 0 90 0 - 4.3-4.5 HG2 PRO 109 - H ALA 116 far 0 99 0 - 5.1-6.4 HB2 PRO 112 - H ALA 116 far 0 100 0 - 5.4-5.8 HB3 PRO 58 - H ALA 116 far 0 76 0 - 5.5-5.8 HB2 LEU 118 - H ALA 116 far 0 76 0 - 6.8-7.0 QB GLN 59 - H ALA 116 far 0 96 0 - 7.1-7.8 QB GLU 85 - H ALA 116 far 0 71 0 - 8.5-9.2 QB GLU 85 - H LEU 68 far 0 44 0 - 9.9-11.3 QB PRO 75 - H LEU 68 far 0 68 0 - 9.9-11.1 Violated in 1 structures by 0.00 A. Peak 977 from n15no.peaks (0.28, 8.51, 119.75 ppm; 5.06 A increased from 4.76 A): 1 out of 5 assignments used, quality = 1.00: QD2 LEU 62 + H ALA 116 OK 100 100 100 100 4.4-4.8 1618/1662=91, 2.1/978=89, ~1619=67, 1678/982=66...(13) QD1 LEU 73 - H LEU 68 far 0 72 0 - 6.4-7.0 QD2 LEU 62 - H LEU 68 far 0 71 0 - 7.4-8.2 HB3 ARG 44 - H LEU 68 far 0 62 0 - 9.0-10.7 Violated in 0 structures by 0.00 A. Peak 978 from n15no.peaks (0.49, 8.51, 119.75 ppm; 4.44 A): 1 out of 3 assignments used, quality = 0.96: QD1 LEU 62 + H ALA 116 OK 96 96 100 100 3.5-4.0 1619/1662=88, 3885/3.0=60, 2.1/977=60, 2305=57...(14) QD1 LEU 62 - H LEU 68 far 0 65 0 - 8.4-9.9 Violated in 0 structures by 0.00 A. Peak 979 from n15no.peaks (0.75, 8.51, 119.75 ppm; 4.39 A): 0 out of 7 assignments used, quality = 0.00: QD2 LEU 89 + H ALA 116 far 0 90 0 - 5.2-5.8 QD1 LEU 65 + H LEU 68 far 0 72 0 - 5.4-6.5 QD1 LEU 84 + H LEU 68 far 0 62 0 - 5.6-6.4 QD1 LEU 65 + H ALA 116 far 0 100 0 - 7.1-8.4 QD1 LEU 87 + H LEU 68 far 0 62 0 - 7.7-8.7 QD2 LEU 45 + H LEU 68 far 0 46 0 - 9.7-12.1 Violated in 20 structures by 0.32 A. Peak 980 from n15no.peaks (0.98, 8.51, 119.75 ppm; 4.36 A increased from 3.87 A): 2 out of 6 assignments used, quality = 0.85: QD2 LEU 68 + H LEU 68 OK 66 66 100 100 2.4-4.2 809/3.0=84, 4.8=74, 3.1/983=72, 2.1/2514=61...(14) QG2 VAL 119 + H ALA 116 OK 56 100 58 98 3.8-6.0 1759/3.0=69, ~3959=39, ~3960=39, 3977/964=38...(10) HG LEU 65 - H LEU 68 far 0 72 0 - 5.8-6.9 QD2 LEU 87 - H LEU 68 far 0 51 0 - 9.2-10.1 HG LEU 65 - H ALA 116 far 0 100 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 981 from n15no.peaks (1.25, 8.51, 119.75 ppm; 2.97 A): 1 out of 4 assignments used, quality = 1.00: QB ALA 116 + H ALA 116 OK 100 100 100 100 2.1-2.2 2.9=100 HG3 GLN 91 - H LEU 68 far 0 38 0 - 7.1-10.0 HB2 LEU 73 - H LEU 68 far 0 70 0 - 9.8-10.7 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 4 assignments used, quality = 0.99: QB ALA 115 + H ALA 116 OK 99 100 100 100 2.7-2.9 1691=88, 2.9/565=53, 4.6/1662=31, 1295/533=29...(16) HG LEU 62 - H ALA 116 far 0 99 0 - 4.8-6.0 HG LEU 62 - H LEU 68 far 0 69 0 - 9.9-11.3 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 8 assignments used, quality = 0.68: HB3 LEU 68 + H LEU 68 OK 68 68 100 99 2.1-3.4 4.0=79, 3.1/2514=37, 3.0/2528=32, 3.1/2534=30...(14) QB ALA 117 - H ALA 116 far 0 100 0 - 4.0-4.3 HG3 ARG 70 - H LEU 68 far 0 71 0 - 5.1-7.9 QB ALA 63 - H LEU 68 far 0 44 0 - 6.4-7.5 HB3 LYS 80 - H LEU 68 far 0 42 0 - 8.3-10.1 HB2 LEU 96 - H ALA 116 far 0 83 0 - 9.0-9.9 QB ALA 63 - H ALA 116 far 0 71 0 - 9.7-10.1 Violated in 0 structures by 0.00 A. Peak 984 from n15no.peaks (2.59, 8.59, 120.69 ppm; 3.55 A): 1 out of 3 assignments used, quality = 0.93: HB2 CYS 69 + H CYS 69 OK 93 96 100 97 2.1-3.5 2552=70, 1.8/986=67, 4.3/198=36, 312/91=23...(8) HB3 PHE 50 - H CYS 69 far 0 71 0 - 7.2-8.5 HD3 ARG 44 - H CYS 69 far 0 85 0 - 7.7-10.5 Violated in 0 structures by 0.00 A. Peak 986 from n15no.peaks (2.51, 8.59, 120.69 ppm; 3.75 A increased from 3.53 A): 1 out of 2 assignments used, quality = 0.99: HB3 CYS 69 + H CYS 69 OK 99 99 100 99 2.1-3.6 2545=86, 1.8/984=79, 4.3/198=40, 311/91=32...(8) HG2 PRO 112 - H CYS 69 far 0 78 0 - 9.8-10.6 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 6 assignments used, quality = 0.53: HB2 LEU 68 + H CYS 69 OK 53 57 98 95 2.7-3.8 4.3=66, 4.0/959=47, 3.1/2515=38, 2519/96=18...(9) QB GLU 67 - H CYS 69 far 0 97 0 - 4.4-5.5 QB GLN 71 - H CYS 69 far 0 99 0 - 4.7-6.4 HB3 GLN 64 - H CYS 69 far 0 99 0 - 7.4-8.3 QB GLU 85 - H CYS 69 far 0 97 0 - 9.2-10.0 HG3 MET 83 - H CYS 69 far 0 89 0 - 9.8-11.1 Violated in 3 structures by 0.01 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 3.5-3.6 3.6=100 HD3 ARG 70 - H ARG 70 far 0 78 0 - 4.7-5.5 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 5 assignments used, quality = 0.88: QB ARG 70 + H ARG 70 OK 88 89 100 99 2.1-2.3 3.3=84, 276/222=36, 2.5/2607=31, 2.5/2603=29...(14) QG PRO 75 - H ARG 70 far 0 98 0 - 5.1-6.7 HB2 GLU 81 - H ARG 70 far 0 87 0 - 8.9-11.2 QB GLU 76 - H ARG 70 far 0 100 0 - 9.8-11.4 QB GLN 82 - H ARG 70 far 0 100 0 - 9.9-11.3 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 2.4-3.6 2996/2.9=74, 2573/3.3=56, 3002/4.3=40, 2574/2607=39...(11) QD1 LEU 87 - H ARG 70 far 0 100 0 - 5.4-6.4 QD1 LEU 65 - H ARG 70 far 0 95 0 - 7.8-8.3 Violated in 0 structures by 0.00 A. Peak 991 from n15no.peaks (0.94, 7.96, 118.73 ppm; 5.07 A increased from 4.51 A): 1 out of 2 assignments used, quality = 1.00: ?HB3 LEU 73 + H ARG 70 OK 100 100 100 100 4.2-5.1 2564/4.3=84, 2559/4.3=80, 1933/990=67, 208/136=66...(6) QD2 LEU 68 - H ARG 70 far 7 73 10 - 5.1-6.5 Violated in 1 structures by 0.00 A. Peak 992 from n15no.peaks (1.11, 7.96, 118.73 ppm; 5.22 A increased from 4.64 A): 2 out of 2 assignments used, quality = 0.95: QG2 VAL 88 + H ARG 70 OK 84 100 95 89 4.7-5.4 2561/4.3=54, 3165/97=42, 2557/4.3=41, 2554/3.6=26 ?HB3 LEU 73 + H ARG 70 OK 71 99 100 72 4.2-5.1 2554/3.6=49, 2557/4.3=31, 2561/4.3=18 Violated in 0 structures by 0.00 A. Peak 993 from n15no.peaks (2.77, 8.35, 112.81 ppm; 4.89 A): 0 out of 2 assignments used, quality = 0.00: HB3 TRP 72 + H ARG 74 far 0 100 0 - 5.8-6.3 HD3 ARG 78 + H ARG 74 far 0 100 0 - 9.1-11.0 Violated in 20 structures by 1.19 A. Peak 994 from n15no.peaks (3.20, 8.35, 112.81 ppm; 3.50 A): 1 out of 4 assignments used, quality = 0.66: HD3 PRO 75 + H ARG 74 OK 66 68 100 97 2.6-2.9 1.8/313=71, 2704=42, 2688/314=24, 1641/996=23...(15) QD ARG 74 - H ARG 74 far 15 98 15 - 3.1-4.7 HD2 ARG 70 - H ARG 74 far 2 73 3 - 3.5-5.7 HD2 ARG 44 - H ARG 74 far 0 81 0 - 9.0-11.6 Violated in 0 structures by 0.00 A. Peak 995 from n15no.peaks (2.00, 8.35, 112.81 ppm; 4.76 A increased from 4.01 A): 2 out of 4 assignments used, quality = 0.99: QG PRO 75 + H ARG 74 OK 96 98 98 100 4.5-4.7 2.2/994=96, 2.2/313=96, 6.0=49, 2719/7.8=21...(10) QB ARG 70 + H ARG 74 OK 86 89 98 100 3.4-4.8 2.5/314=87, 2.5/3659=74, 2.5/2604=55, 3.3/2605=53...(11) QB GLU 76 - H ARG 74 far 0 100 0 - 6.4-6.8 QB GLN 82 - H ARG 74 far 0 100 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 996 from n15no.peaks (1.77, 8.35, 112.81 ppm; 3.61 A): 1 out of 7 assignments used, quality = 0.85: QE MET 83 + H ARG 74 OK 85 100 93 93 3.4-3.7 1782/1001=34, 2648/3.6=34, 1897/4.6=27, 1641/994=25...(9) HG2 ARG 70 - H ARG 74 poor 14 71 20 - 3.4-5.0 HB3 ARG 74 - H ARG 74 far 0 63 0 - 4.0-4.1 QB LEU 84 - H ARG 74 far 0 93 0 - 6.8-7.4 QD LYS 80 - H ARG 74 far 0 63 0 - 7.1-9.0 HG2 ARG 78 - H ARG 74 far 0 100 0 - 9.4-11.1 Violated in 16 structures by 0.05 A. Peak 997 from n15no.peaks (1.54, 8.35, 112.81 ppm; 3.29 A): 1 out of 4 assignments used, quality = 0.28: ?HB3 LEU 73 + H ARG 74 OK 28 56 100 50 2.4-2.6 1645/996=25, 2678/2704=19, 213/314=18 HG3 ARG 70 - H ARG 74 far 0 90 0 - 5.0-5.8 HB3 ARG 78 - H ARG 74 far 0 90 0 - 7.8-8.3 HB3 LEU 68 - H ARG 74 far 0 60 0 - 8.9-9.9 Violated in 0 structures by 0.00 A. Peak 998 from n15no.peaks (1.26, 8.35, 112.81 ppm; 4.27 A): 2 out of 2 assignments used, quality = 1.00: HB2 LEU 73 + H ARG 74 OK 99 99 100 100 2.9-3.5 1.8/997=96, 4.6=78, 3.8/290=62, 3.1/1001=51...(12) ?HB3 LEU 73 + H ARG 74 OK 87 91 100 96 2.4-2.6 752/290=39, 235/3.6=37, 1902/996=33, 1781/1001=32...(9) Violated in 0 structures by 0.00 A. Peak 999 from n15no.peaks (0.94, 8.35, 112.81 ppm; 4.40 A): 1 out of 2 assignments used, quality = 1.00: ?HB3 LEU 73 + H ARG 74 OK 100 100 100 100 2.4-2.6 2681/2704=64, 1900/4.6=61, 2649/3.6=59, 1906/290=55...(10) QD2 LEU 68 - H ARG 74 far 0 73 0 - 8.5-9.5 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 4.5-4.8 3.1/997=88, 1790=83, 1783/3.6=81, 1782/996=80...(13) Violated in 1 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 3.9-4.1 3.1/997=87, 1929=83, 1928/290=75, 2.1/1001=74...(13) ?HB3 LEU 73 + H ARG 74 OK 26 39 100 67 2.4-2.6 1635/996=24, 237/3.6=18, 755/290=15, 1777/1001=14...(8) HB3 ARG 44 - H ARG 74 far 0 81 0 - 7.9-9.3 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 = 0.94: ?HB3 LEU 73 + H ARG 74 OK 83 97 100 86 2.4-2.6 236/3.6=29, 1636/996=25, 1901/4.6=24, 754/290=22...(8) QD1 LEU 84 + H ARG 74 OK 62 63 100 99 3.5-4.1 2683/313=43, 2996/314=38, 3026=37, 1933/4.6=29...(15) HG LEU 73 - H ARG 74 far 0 73 0 - 4.6-4.8 QD1 LEU 87 - H ARG 74 far 0 63 0 - 6.1-6.4 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 5 assignments used, quality = 0.21: ?HB3 LEU 73 + H ARG 74 OK 21 100 100 21 2.4-2.6 2681/2704=21 QG2 VAL 77 - H ARG 74 far 0 100 0 - 7.2-8.3 QG1 VAL 77 - H ARG 74 far 0 96 0 - 8.7-10.3 QD2 LEU 86 - H ARG 74 far 0 100 0 - 9.4-11.2 QG1 VAL 88 - H ARG 74 far 0 90 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 1005 from n15no.peaks (2.38, 9.83, 119.07 ppm; 4.38 A increased from 4.13 A): 1 out of 1 assignment used, quality = 0.97: HG2 GLU 76 + H GLU 76 OK 97 97 100 100 1.9-4.2 2.5/1010=88, 2737=83, 1.8/1011=73, 5.3/294=46...(10) Violated in 0 structures by 0.00 A. Peak 1007 from n15no.peaks (0.90, 9.83, 119.07 ppm; 4.29 A increased from 4.03 A): 1 out of 4 assignments used, quality = 0.96: QG2 VAL 77 + H GLU 76 OK 96 96 100 100 3.5-4.3 1741=96, 1737/294=74, 1027/296=61, 2694/3.6=53...(11) QG1 VAL 77 - H GLU 76 far 12 100 13 - 4.3-5.8 QD2 LEU 86 - H GLU 76 far 0 99 0 - 9.9-11.9 Violated in 1 structures by 0.00 A. Peak 1008 from n15no.peaks (0.74, 9.83, 119.07 ppm; 5.08 A): 0 out of 3 assignments used, quality = 0.00: QD1 LEU 84 + H GLU 76 far 0 99 0 - 6.4-7.0 QD1 LEU 87 + H GLU 76 far 0 99 0 - 8.7-9.0 Violated in 20 structures by 0.95 A. Peak 1009 from n15no.peaks (1.51, 9.83, 119.07 ppm; 5.44 A increased from 4.58 A): 1 out of 4 assignments used, quality = 0.78: HB3 ARG 78 + H GLU 76 OK 78 87 90 100 4.9-5.8 1729/1741=79, 4.0/296=78, 1019/294=51, 2676/3.6=45...(7) HG3 ARG 70 - H GLU 76 far 0 87 0 - 7.6-9.3 HB3 LYS 80 - H GLU 76 far 0 96 0 - 8.0-9.0 Violated in 2 structures by 0.03 A. Peak 1010 from n15no.peaks (2.01, 9.83, 119.07 ppm; 3.30 A): 1 out of 3 assignments used, quality = 0.84: QB GLU 76 + H GLU 76 OK 84 85 100 99 2.2-2.7 3.4=90, 2.5/1005=38, 4.0/294=37, 2.5/1011=34...(10) QG PRO 75 - H GLU 76 far 0 76 0 - 4.5-4.6 QB GLN 82 - H GLU 76 far 0 97 0 - 8.4-9.0 Violated in 0 structures by 0.00 A. Peak 1011 from n15no.peaks (2.29, 9.83, 119.07 ppm; 4.57 A increased from 4.06 A): 1 out of 1 assignment used, quality = 1.00: HG3 GLU 76 + H GLU 76 OK 100 100 100 100 1.9-4.6 2741=94, 2.5/1010=92, 1.8/1005=83, 2755/294=58...(10) Violated in 0 structures by 0.00 A. Peak 1012 from n15no.peaks (1.80, 9.83, 119.07 ppm; 3.87 A): 1 out of 4 assignments used, quality = 0.46: QE MET 83 + H GLU 76 OK 46 76 100 61 3.2-3.8 1643/3.6=41, 1641/311=13, 1645/1009=13, 1647/296=12 HB3 ARG 74 - H GLU 76 far 17 100 18 - 3.6-4.3 HG2 ARG 78 - H GLU 76 far 0 63 0 - 5.8-7.4 HG LEU 84 - H GLU 76 far 0 78 0 - 8.3-10.6 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 - 7.1-8.1 Violated in 20 structures by 3.59 A. Peak 1015 from n15no.peaks (2.36, 7.78, 114.15 ppm; 4.19 A): 1 out of 1 assignment used, quality = 0.57: HG2 GLU 76 + H VAL 77 OK 57 57 100 99 1.9-3.3 2.5/1017=77, 1.8/2755=63, 2779/4.0=51, 5.3=50...(8) Violated in 0 structures by 0.00 A. Peak 1016 from n15no.peaks (2.20, 7.78, 114.15 ppm; 3.92 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 2.6-3.7 3.9=98, 2.1/1737=87, 2.1/2763=66, 2759/295=59...(13) HB2 MET 83 - H VAL 77 far 0 83 0 - 6.7-8.3 Violated in 0 structures by 0.00 A. Peak 1017 from n15no.peaks (2.00, 7.78, 114.15 ppm; 3.69 A): 1 out of 4 assignments used, quality = 0.99: QB GLU 76 + H VAL 77 OK 99 100 100 99 2.7-3.6 4.0=75, 3.4/294=57, 2.5/1015=52, 2.5/2755=42...(9) QG PRO 75 - H VAL 77 far 0 98 0 - 5.6-6.1 QB GLN 82 - H VAL 77 far 0 100 0 - 7.9-8.5 QB ARG 70 - H VAL 77 far 0 89 0 - 8.4-10.6 Violated in 0 structures by 0.00 A. Peak 1018 from n15no.peaks (1.75, 7.78, 114.15 ppm; 3.63 A): 0 out of 5 assignments used, quality = 0.00: QE MET 83 + H VAL 77 far 0 71 0 - 4.1-4.8 HG2 ARG 78 + H VAL 77 far 0 83 0 - 4.2-5.7 HG2 ARG 70 + H VAL 77 far 0 100 0 - 8.7-11.5 QD LYS 80 + H VAL 77 far 0 99 0 - 8.8-9.3 Violated in 20 structures by 0.50 A. Peak 1019 from n15no.peaks (1.53, 7.78, 114.15 ppm; 4.53 A increased from 4.02 A): 1 out of 3 assignments used, quality = 0.95: HB3 ARG 78 + H VAL 77 OK 95 100 95 100 4.2-4.6 1026/295=81, 1729/1737=74, 3.0/2832=44, 6.4/2763=31...(10) HG3 ARG 70 - H VAL 77 far 0 100 0 - 9.6-11.4 Violated in 4 structures by 0.03 A. Peak 1020 from n15no.peaks (3.07, 8.03, 122.12 ppm; 4.88 A increased from 4.59 A): 1 out of 2 assignments used, quality = 1.00: HD2 ARG 78 + H ARG 78 OK 100 100 100 100 4.2-4.9 3.5/1026=81, 3.0/2829=74, 2808/1027=69, 2835=68...(12) HE2 LYS 80 - H ARG 78 far 0 93 0 - 6.9-8.4 Violated in 0 structures by 0.00 A. Peak 1021 from n15no.peaks (2.77, 8.03, 122.12 ppm; 5.50 A increased from 4.74 A): 1 out of 1 assignment used, quality = 1.00: HD3 ARG 78 + H ARG 78 OK 100 100 100 100 4.5-5.4 2837=95, 1.8/1020=93, 3.5/1026=92, 3.0/2829=86...(11) Violated in 0 structures by 0.00 A. Peak 1022 from n15no.peaks (2.60, 8.03, 122.12 ppm; 5.50 A increased from 4.69 A): 1 out of 1 assignment used, quality = 0.76: HG2 MET 83 + H ARG 78 OK 76 100 80 94 4.8-5.7 2946/4.0=77, 2780/4.0=63, 3.3/1647=34 Violated in 12 structures by 0.05 A. Peak 1023 from n15no.peaks (2.39, 8.03, 122.12 ppm; 5.48 A increased from 4.62 A): 1 out of 2 assignments used, quality = 1.00: HG2 GLU 76 + H ARG 78 OK 100 100 100 100 3.8-5.2 5.3/295=74, 2737/296=71, 3.9/300=70, 2779/4.0=62...(8) HG2 GLU 81 - H ARG 78 far 0 68 0 - 9.4-12.4 Violated in 0 structures by 0.00 A. Peak 1024 from n15no.peaks (2.19, 8.03, 122.12 ppm; 3.90 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 3.7-3.9 2759=100, 2.1/1027=82, 2774/295=59, 2792/2831=25...(11) Violated in 0 structures by 0.00 A. Peak 1025 from n15no.peaks (1.75, 8.03, 122.12 ppm; 3.88 A increased from 3.27 A): 2 out of 6 assignments used, quality = 0.88: HG2 ARG 78 + H ARG 78 OK 81 83 98 100 2.9-3.9 3.0/1026=65, 1730/1027=62, 2829=56, 272/3.0=53...(12) QE MET 83 + H ARG 78 OK 39 71 65 85 3.6-4.1 3.3/1022=32, 1645/1026=29, 1643/2714=27, 1647=21...(8) QD LYS 80 - H ARG 78 far 0 99 0 - 8.0-8.7 HG2 ARG 70 - H ARG 78 far 0 100 0 - 8.8-11.6 QB LEU 84 - H ARG 78 far 0 99 0 - 9.6-9.9 Violated in 0 structures by 0.00 A. Peak 1026 from n15no.peaks (1.52, 8.03, 122.12 ppm; 3.48 A): 1 out of 4 assignments used, quality = 0.99: HB3 ARG 78 + H ARG 78 OK 99 100 100 100 2.4-2.8 4.0=64, 1729/1027=47, 3.0/2829=39, 1019/295=37...(16) HB3 LYS 80 - H ARG 78 far 0 68 0 - 8.4-9.1 HG3 ARG 70 - H ARG 78 far 0 100 0 - 9.4-11.3 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 = 0.99: QG2 VAL 77 + H ARG 78 OK 99 100 100 100 1.9-2.2 1738=84, 1737/295=57, 2.1/2759=52, 1729/1026=41...(13) QG1 VAL 77 - H ARG 78 far 0 96 0 - 3.9-4.1 QD2 LEU 86 - H ARG 78 far 0 100 0 - 8.3-10.3 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 1.9-2.5 1737=88, 1027/295=42, 2.1/2774=40, 2.1/2763=37...(16) QG1 VAL 77 + H VAL 77 OK 63 96 68 98 2.6-3.9 2.1/1737=58, 265/3.0=46, 4.0=41, 2.1/2774=40...(11) QD2 LEU 86 - H VAL 77 far 0 100 0 - 9.7-11.7 Violated in 0 structures by 0.00 A. Peak 1029 from n15no.peaks (3.07, 8.54, 115.25 ppm; 5.22 A increased from 4.64 A): 1 out of 2 assignments used, quality = 1.00: HD2 ARG 78 + H SER 79 OK 100 100 100 100 4.2-5.1 3.5/1035=86, 1.8/1030=83, 2839=81, 3.0/2833=72...(11) HE2 LYS 80 - H SER 79 far 0 93 0 - 5.4-6.4 Violated in 0 structures by 0.00 A. Peak 1030 from n15no.peaks (2.76, 8.54, 115.25 ppm; 5.13 A increased from 4.56 A): 1 out of 1 assignment used, quality = 0.96: HD3 ARG 78 + H SER 79 OK 96 96 100 100 4.0-5.1 3.5/1035=85, 1.8/1029=79, 2838=74, 3.0/2833=70...(10) Violated in 0 structures by 0.00 A. Peak 1031 from n15no.peaks (2.47, 8.54, 115.25 ppm; 3.91 A increased from 3.68 A): 1 out of 1 assignment used, quality = 0.49: QG GLN 82 + H SER 79 OK 49 63 100 78 2.5-3.9 2934=48, 1056/322=34, 4.5/320=33, 1354/326=5 Violated in 2 structures by 0.01 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 - 8.1-9.4 Violated in 20 structures by 5.16 A. Peak 1033 from n15no.peaks (1.85, 8.54, 115.25 ppm; 3.63 A): 0 out of 2 assignments used, quality = 0.00: HB2 LYS 80 + H SER 79 far 0 81 0 - 6.5-7.6 QB ARG 66 + H SER 79 far 0 98 0 - 10.0-11.0 Violated in 20 structures by 3.17 A. Peak 1034 from n15no.peaks (1.76, 8.54, 115.25 ppm; 3.64 A): 0 out of 6 assignments used, quality = 0.00: HG2 ARG 78 + H SER 79 far 0 99 0 - 3.8-4.9 QE MET 83 + H SER 79 far 0 97 0 - 4.4-5.1 QD LYS 80 + H SER 79 far 0 81 0 - 5.7-7.6 QB LEU 84 + H SER 79 far 0 99 0 - 7.8-8.4 HG2 ARG 70 + H SER 79 far 0 87 0 - 9.6-12.6 Violated in 19 structures by 0.31 A. Peak 1035 from n15no.peaks (1.51, 8.54, 115.25 ppm; 3.59 A): 1 out of 4 assignments used, quality = 0.85: HB3 ARG 78 + H SER 79 OK 85 87 100 98 2.8-3.6 3.0/328=61, 4.6=48, 3.0/2833=33, 4.0/321=32...(11) HB3 LYS 80 - H SER 79 far 0 96 0 - 7.1-7.7 HG3 ARG 70 - H SER 79 far 0 87 0 - 9.6-11.7 Violated in 4 structures by 0.00 A. Peak 1036 from n15no.peaks (0.90, 8.54, 115.25 ppm; 5.50 A increased from 4.86 A): 1 out of 4 assignments used, quality = 0.96: QG2 VAL 77 + H SER 79 OK 96 96 100 100 5.1-5.6 2766=94, 1729/1035=84, 1027/4.6=79, 1730/5.3=67...(11) QG1 VAL 77 - H SER 79 far 0 100 0 - 6.4-7.4 QD2 LEU 86 - H SER 79 far 0 99 0 - 6.5-8.3 Violated in 10 structures by 0.01 A. Peak 1037 from n15no.peaks (2.99, 9.09, 119.98 ppm; 4.77 A): 1 out of 1 assignment used, quality = 0.99: HE3 LYS 80 + H LYS 80 OK 99 99 100 100 2.5-3.4 1.8/1039=83, 2.5/1040=80, 2895=64, 2864/4.0=60...(12) 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 1.9-2.3 2.5/1040=76, 1.8/1037=75, 285/2.9=63, 2893=60...(14) HD2 ARG 66 - H LYS 80 far 0 99 0 - 7.6-10.5 HD2 ARG 78 - H LYS 80 far 0 87 0 - 8.0-8.5 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 1.8-3.5 2.5/1039=60, 289/4.0=59, 2.5/1041=58, 5.1=58...(14) QE MET 83 - H LYS 80 far 0 87 0 - 4.4-5.2 QB LEU 84 - H LYS 80 far 0 100 0 - 5.9-6.2 HG2 ARG 70 - H LYS 80 far 0 97 0 - 6.4-9.4 HG2 ARG 78 - H LYS 80 far 0 95 0 - 8.1-8.5 Violated in 0 structures by 0.00 A. Peak 1041 from n15no.peaks (1.17, 9.09, 119.98 ppm; 4.74 A): 1 out of 2 assignments used, quality = 1.00: HG3 LYS 80 + H LYS 80 OK 100 100 100 100 2.0-3.9 4.9=89, 2.5/1040=79, ~283=58, 3.9/1039=57...(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 4 assignments used, quality = 0.96: HB3 LYS 80 + H LYS 80 OK 96 96 100 100 2.7-3.6 4.0=100 HB3 ARG 78 - H LYS 80 far 0 87 0 - 5.9-6.4 HG3 ARG 70 - H LYS 80 far 0 87 0 - 6.0-8.1 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 2.4-3.6 4.0=100 QB ARG 66 - H LYS 80 far 0 87 0 - 7.0-8.0 Violated in 0 structures by 0.00 A. Peak 1044 from n15no.peaks (3.06, 8.71, 116.92 ppm; 5.08 A): 1 out of 4 assignments used, quality = 0.81: HE2 LYS 80 + H GLU 81 OK 81 81 100 100 3.6-4.1 2.5/2896=75, 3.9/1047=68, 2894=63, 4.8/1049=62...(10) HD2 ARG 66 - H GLU 81 far 0 60 0 - 5.7-8.8 HD3 ARG 66 - H GLU 81 far 0 78 0 - 6.0-8.3 HD2 ARG 78 - H GLU 81 far 0 100 0 - 8.9-9.4 Violated in 0 structures by 0.00 A. Peak 1046 from n15no.peaks (0.74, 8.71, 116.92 ppm; 5.50 A increased from 4.55 A): 1 out of 3 assignments used, quality = 1.00: QD1 LEU 84 + H GLU 81 OK 100 100 100 100 4.8-5.5 2861/3.6=80, 1080/337=71, 1074/350=69, 2860/4.4=67...(6) QD1 LEU 87 - H GLU 81 far 0 100 0 - 7.8-8.3 Violated in 0 structures by 0.00 A. Peak 1047 from n15no.peaks (1.16, 8.71, 116.92 ppm; 4.38 A): 1 out of 2 assignments used, quality = 0.99: HG3 LYS 80 + H GLU 81 OK 99 99 100 100 2.5-4.2 3.0/1049=71, 3.0/1048=70, 5.0=67, 2.5/2896=57...(14) Violated in 0 structures by 0.00 A. Peak 1048 from n15no.peaks (1.51, 8.71, 116.92 ppm; 3.97 A increased from 3.74 A): 1 out of 4 assignments used, quality = 0.96: HB3 LYS 80 + H GLU 81 OK 96 96 100 100 2.3-3.9 1.8/1049=77, 4.4=76, 3.0/1047=52, 4.0/334=45...(15) HG3 ARG 70 - H GLU 81 far 0 87 0 - 6.4-8.4 HB3 ARG 78 - H GLU 81 far 0 87 0 - 7.2-8.0 Violated in 0 structures by 0.00 A. Peak 1049 from n15no.peaks (1.89, 8.71, 116.92 ppm; 3.89 A increased from 3.11 A): 1 out of 1 assignment used, quality = 0.83: HB2 LYS 80 + H GLU 81 OK 83 83 100 100 3.6-3.9 1.8/1048=73, 4.4=71, 3.0/1047=50, 4.0/334=43...(16) Violated in 2 structures by 0.00 A. Peak 1050 from n15no.peaks (2.00, 8.71, 116.92 ppm; 3.65 A increased from 3.08 A): 1 out of 4 assignments used, quality = 0.87: HB2 GLU 81 + H GLU 81 OK 87 87 100 100 2.4-3.6 2921=78, 1.8/2920=69, 3.0/1051=56, 3.0/1052=55...(16) QB GLN 82 - H GLU 81 far 0 100 0 - 4.1-4.6 QG PRO 75 - H GLU 81 far 0 98 0 - 4.9-5.3 QB ARG 70 - H GLU 81 far 0 89 0 - 6.1-7.6 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 = 0.83: HG3 GLU 81 + H GLU 81 OK 83 83 100 100 2.0-3.3 1.8/1052=71, 3.0/1050=55, 3.0/2920=52, 2913=49...(14) HB2 MET 83 - H GLU 81 far 0 83 0 - 5.4-6.8 HG3 GLU 113 - H GLU 81 far 0 73 0 - 9.5-11.2 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 2 assignments used, quality = 0.99: HG2 GLU 81 + H GLU 81 OK 99 99 100 100 1.9-3.6 1.8/1051=75, 2912=69, 3.0/1050=56, 3.0/2920=54...(14) QG GLN 82 - H GLU 81 far 0 83 0 - 4.1-6.3 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 1 assignment used, quality = 0.96: HA GLU 81 + H GLN 82 OK 96 96 100 100 3.4-3.5 3.6=100 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 2 assignments used, quality = 0.58: HE2 LYS 80 + H GLN 82 OK 58 95 63 98 5.1-5.7 2894/335=60, 285/2905=56, 3.9/1061=44, 2868/7.6=33...(8) HD2 ARG 66 - H GLN 82 far 0 100 0 - 7.3-10.7 Violated in 17 structures by 0.07 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; 4.02 A increased from 3.22 A): 1 out of 2 assignments used, quality = 0.79: QG GLN 82 + H GLN 82 OK 79 81 100 99 2.4-4.0 4.3=79, 4.5/347=47, 305/2.9=47, 1031/322=37...(12) HG2 GLU 113 - H GLN 82 far 0 100 0 - 9.3-11.5 Violated in 4 structures by 0.00 A. Peak 1057 from n15no.peaks (2.37, 7.85, 118.66 ppm; 3.41 A): 0 out of 1 assignment used, quality = 0.00: HG2 GLU 85 + H GLN 82 far 0 85 0 - 4.2-5.9 Violated in 20 structures by 1.47 A. Peak 1058 from n15no.peaks (2.23, 7.85, 118.66 ppm; 4.57 A increased from 3.85 A): 2 out of 2 assignments used, quality = 0.99: HG3 GLU 81 + H GLN 82 OK 99 99 100 100 2.2-4.4 2914=99, 3.0/1062=75, 1375/3.6=67, 2913/335=60...(10) HB2 MET 83 + H GLN 82 OK 38 99 40 96 4.2-5.8 4.0/347=67, 2977/1646=40, 1.8/1061=31, 2991/2905=31...(8) Violated in 0 structures by 0.00 A. Peak 1059 from n15no.peaks (1.91, 7.85, 118.66 ppm; 3.43 A): 0 out of 0 assignments used, quality = 0.00: Peak 1060 from n15no.peaks (1.51, 7.85, 118.66 ppm; 4.22 A): 0 out of 4 assignments used, quality = 0.00: HB3 LYS 80 + H GLN 82 far 0 96 0 - 4.6-5.7 HB3 ARG 78 + H GLN 82 far 0 87 0 - 5.7-6.8 HG3 ARG 70 + H GLN 82 far 0 87 0 - 8.2-10.2 Violated in 20 structures by 0.74 A. Peak 1061 from n15no.peaks (1.65, 7.85, 118.66 ppm; 4.58 A increased from 4.31 A): 2 out of 3 assignments used, quality = 0.72: HG2 LYS 80 + H GLN 82 OK 56 71 83 96 4.0-6.7 5.0/339=51, 3.9/2905=48, 3.9/1054=43, 7.8/1062=20...(11) HB3 MET 83 + H GLN 82 OK 38 89 45 94 4.2-6.0 4.0/347=67, 4.2/1646=37, 6.6/1056=30, 2990/2905=28...(6) Violated in 0 structures by 0.00 A. Peak 1062 from n15no.peaks (1.97, 7.85, 118.66 ppm; 3.93 A increased from 3.50 A): 1 out of 3 assignments used, quality = 0.59: HB3 GLU 81 + H GLN 82 OK 59 60 100 98 2.9-3.9 4.6=61, 4.0/335=50, 3.0/2914=49, 3.0/2911=33...(10) QG PRO 75 - H GLN 82 far 0 87 0 - 5.8-6.3 QB ARG 70 - H GLN 82 far 0 97 0 - 7.4-8.8 Violated in 0 structures by 0.00 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 2.1-4.1 3.5=100 QG2 THR 56 - HE21 GLN 91 far 0 98 0 - 8.6-12.0 HB3 LEU 62 - HE21 GLN 91 far 0 78 0 - 8.6-12.9 Violated in 0 structures by 0.00 A. Peak 1064 from n15no.peaks (1.62, 6.67, 114.91 ppm; 4.31 A): 2 out of 6 assignments used, quality = 0.98: QB ALA 95 + HE21 GLN 91 OK 97 99 100 98 1.9-4.1 1719/1.7=82, 1720=65, ~446=36, 2.1/416=33...(7) QG ARG 48 + HE21 GLN 91 OK 35 100 48 74 2.0-6.1 3.4/414=52, ~1995=30, 1162/1.7=16, 6.0/416=7 QG ARG 46 - HE21 GLN 91 far 0 63 0 - 8.3-9.8 QG ARG 66 - HE21 GLN 91 far 0 63 0 - 9.1-11.9 QB ALA 43 - HE21 GLN 91 far 0 97 0 - 9.6-11.1 HG LEU 45 - HE21 GLN 91 far 0 100 0 - 9.7-13.2 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 2.1-3.7 3.5=100 HG LEU 87 - HE21 GLN 91 far 0 78 0 - 8.0-11.0 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 3 assignments used, quality = 0.00: HD2 ARG 70 + H MET 83 far 0 87 0 - 7.4-11.5 HA LEU 73 + H MET 83 far 0 71 0 - 8.8-9.2 QD ARG 74 + H MET 83 far 0 92 0 - 9.9-11.7 Violated in 20 structures by 2.99 A. Peak 1067 from n15no.peaks (3.07, 8.24, 119.02 ppm; 5.50 A increased from 4.97 A): 1 out of 4 assignments used, quality = 0.90: HD2 ARG 78 + H MET 83 OK 90 100 95 95 5.4-5.6 1642/1648=59, 1029/349=56, ~2812=54, 2803/2981=44 HE2 LYS 80 - H MET 83 far 0 93 0 - 6.1-7.0 HD2 ARG 66 - H MET 83 far 0 78 0 - 8.1-11.6 HD3 ARG 66 - H MET 83 far 0 60 0 - 8.7-10.9 Violated in 16 structures by 0.03 A. Peak 1068 from n15no.peaks (2.60, 8.24, 119.02 ppm; 3.81 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 3.4-3.8 2984=80, 311/2.9=57, 3.3/1070=51, 1.8/2981=51...(13) HB2 CYS 69 - H MET 83 far 0 100 0 - 7.0-9.9 Violated in 0 structures by 0.00 A. Peak 1069 from n15no.peaks (2.19, 8.24, 119.02 ppm; 3.23 A): 0 out of 0 assignments used, quality = 0.00: Peak 1070 from n15no.peaks (1.76, 8.24, 119.02 ppm; 3.93 A increased from 3.31 A): 1 out of 7 assignments used, quality = 0.87: QE MET 83 + H MET 83 OK 87 87 100 100 3.6-4.0 1648=81, 3.3/1068=56, 1640/2.9=47, 3.3/2981=43...(16) QB LEU 84 - H MET 83 far 0 100 0 - 4.2-4.6 QD LYS 80 - H MET 83 far 0 93 0 - 5.2-7.1 HG2 ARG 78 - H MET 83 far 0 95 0 - 6.4-7.2 HB2 LEU 86 - H MET 83 far 0 98 0 - 6.8-7.7 HG2 ARG 70 - H MET 83 far 0 97 0 - 7.9-10.2 Violated in 1 structures by 0.00 A. Peak 1072 from n15no.peaks (-0.65, 8.24, 119.02 ppm; 5.50 A increased from 4.98 A): 1 out of 1 assignment used, quality = 0.93: QD2 LEU 73 + H MET 83 OK 93 93 100 100 5.1-5.6 1784/2.9=88, 1782/1648=83, 2.1/1073=79, 3067/1074=79...(12) Violated in 6 structures by 0.01 A. Peak 1073 from n15no.peaks (0.27, 8.24, 119.02 ppm; 5.50 A increased from 5.16 A): 1 out of 3 assignments used, quality = 0.77: QD1 LEU 73 + H MET 83 OK 77 99 78 100 5.0-5.8 2997/1074=85, 2972/2.9=80, 2.1/1072=79, 1081/348=74...(13) QD2 LEU 62 - H MET 83 far 0 96 0 - 9.2-10.3 Violated in 14 structures by 0.09 A. Peak 1074 from n15no.peaks (0.73, 8.24, 119.02 ppm; 4.21 A): 1 out of 3 assignments used, quality = 0.94: QD1 LEU 84 + H MET 83 OK 94 99 95 100 3.6-4.4 3025/348=71, 3004/4.0=58, 2.3/3014=54, 1636/1648=40...(14) QD1 LEU 87 - H MET 83 far 0 99 0 - 5.1-5.7 Violated in 4 structures by 0.02 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 2.00 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 - 6.2-6.7 Violated in 20 structures by 1.04 A. Peak 1077 from n15no.peaks (1.54, 8.24, 119.02 ppm; 3.95 A): 0 out of 3 assignments used, quality = 0.00: HB3 ARG 78 + H MET 83 far 0 97 0 - 4.6-5.0 HG3 ARG 70 + H MET 83 far 0 97 0 - 7.9-9.6 Violated in 20 structures by 0.80 A. Peak 1078 from n15no.peaks (2.21, 8.05, 118.79 ppm; 3.41 A): 1 out of 2 assignments used, quality = 0.92: HB2 MET 83 + H LEU 84 OK 92 95 100 97 2.5-3.2 4.1=57, 3004/1080=48, 4.0/348=39, 3000/1079=27...(14) HG3 GLU 81 - H LEU 84 far 0 95 0 - 5.6-6.6 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 = 0.95: QB LEU 84 + H LEU 84 OK 95 99 100 96 2.2-2.7 3013=61, 2.3/1080=43, 1087/354=33, 321/3022=26...(14) QE MET 83 - H LEU 84 far 0 97 0 - 3.5-4.2 QD LYS 80 - H LEU 84 far 0 81 0 - 5.6-7.1 HB2 LEU 86 - H LEU 84 far 0 100 0 - 6.4-7.0 HG2 ARG 70 - H LEU 84 far 0 87 0 - 6.6-8.4 HG2 ARG 78 - H LEU 84 far 0 99 0 - 8.4-9.2 Violated in 0 structures by 0.00 A. Peak 1080 from n15no.peaks (0.74, 8.05, 118.79 ppm; 3.34 A): 1 out of 5 assignments used, quality = 1.00: QD1 LEU 84 + H LEU 84 OK 100 100 100 100 1.9-2.4 3025=99, 2.3/1079=75, 3004/1078=45, 2.1/3022=44...(17) QD1 LEU 87 - H LEU 84 far 0 100 0 - 3.9-4.3 QD1 LEU 65 - H LEU 84 far 0 95 0 - 9.0-10.3 QD2 LEU 89 - H LEU 84 far 0 100 0 - 9.6-10.3 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 3 assignments used, quality = 0.99: QD1 LEU 73 + H LEU 84 OK 99 99 100 100 3.5-4.2 2997/1080=89, 2939/1079=80, 2940/3.0=76, 2.1/1082=70...(14) QD2 LEU 62 - H LEU 84 far 0 96 0 - 7.8-8.7 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 4.2-4.9 3067/1080=89, 2.1/1081=84, 1784/3.6=79, 2941/3.0=68...(14) 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 2 assignments used, quality = 0.00: HB2 MET 83 + H GLU 85 far 0 65 0 - 4.8-5.6 HG3 GLU 81 + H GLU 85 far 0 65 0 - 5.3-6.7 Violated in 20 structures by 1.69 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 - 4.3-6.3 HB2 LEU 87 + H GLU 85 far 0 98 0 - 5.7-6.2 Violated in 20 structures by 1.67 A. Peak 1085 from n15no.peaks (2.41, 7.87, 117.57 ppm; 3.17 A): 1 out of 2 assignments used, quality = 0.62: HG2 GLU 85 + H GLU 85 OK 62 78 100 79 2.4-3.2 3040=39, 1.8/3037=35, 5.1/358=22, 7.0/1087=9...(8) HG2 GLU 81 - H GLU 85 far 0 100 0 - 5.3-6.6 Violated in 3 structures by 0.00 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: HB2 GLU 81 + H GLU 85 far 0 97 0 - 4.4-5.6 QB GLN 82 + H GLU 85 far 0 100 0 - 4.9-5.5 QB ARG 70 + H GLU 85 far 0 73 0 - 6.9-7.7 QG PRO 75 + H GLU 85 far 0 90 0 - 7.0-7.8 HB2 GLU 113 + H GLU 85 far 0 93 0 - 7.8-8.9 Violated in 20 structures by 1.25 A. Peak 1087 from n15no.peaks (1.77, 7.87, 117.57 ppm; 3.19 A): 1 out of 8 assignments used, quality = 0.90: QB LEU 84 + H GLU 85 OK 90 93 100 97 2.2-2.8 3012=58, 1079/354=51, 2.3/3024=36, 3009/358=25...(14) QE MET 83 - H GLU 85 far 0 100 0 - 5.8-6.4 HB2 LEU 86 - H GLU 85 far 0 100 0 - 6.1-6.4 QD LYS 80 - H GLU 85 far 0 63 0 - 6.4-8.4 HG2 ARG 70 - H GLU 85 far 0 71 0 - 8.8-10.5 HB2 LEU 62 - H GLU 85 far 0 89 0 - 9.0-10.7 HG2 ARG 78 - H GLU 85 far 0 100 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 1088 from n15no.peaks (1.33, 7.87, 117.57 ppm; 5.19 A): 1 out of 5 assignments used, quality = 0.95: HB3 LEU 86 + H GLU 85 OK 95 96 100 100 4.6-5.2 3.2/358=91, 4.1/357=62, 6.8=45, 7.5/1087=33...(10) HB3 LEU 89 - H GLU 85 far 0 99 0 - 6.3-6.6 HB3 LEU 62 - H GLU 85 far 0 96 0 - 7.4-9.0 HB3 LEU 65 - H GLU 85 far 0 76 0 - 7.6-8.6 Violated in 1 structures by 0.00 A. Peak 1089 from n15no.peaks (1.11, 7.87, 117.57 ppm; 4.62 A): 1 out of 2 assignments used, quality = 0.98: QG2 VAL 88 + H GLU 85 OK 98 100 100 98 3.4-4.1 3151/3.0=81, ~3032=50, ~3033=37, 1107/357=32...(10) Violated in 0 structures by 0.00 A. Peak 1090 from n15no.peaks (0.89, 7.87, 117.57 ppm; 5.50 A increased from 4.42 A): 2 out of 4 assignments used, quality = 0.99: QG1 VAL 88 + H GLU 85 OK 90 90 100 100 3.6-5.5 2.1/1089=93, 2998/1087=81, ~3151=70, 3032/3.0=49...(8) QD2 LEU 86 + H GLU 85 OK 85 100 85 100 3.5-5.6 1098/360=90, 3.1/1088=74, 827/5.8=66, 4.7/357=61...(12) QG2 VAL 77 - H GLU 85 far 0 100 0 - 10.0-11.0 Violated in 0 structures by 0.00 A. Peak 1091 from n15no.peaks (0.74, 7.87, 117.57 ppm; 4.42 A increased from 3.93 A): 1 out of 5 assignments used, quality = 1.00: QD1 LEU 84 + H GLU 85 OK 100 100 100 100 4.1-4.3 3024=97, 2.3/1087=94, 1080/354=77, 2.1/3021=55...(15) QD1 LEU 87 - H GLU 85 far 0 100 0 - 4.6-4.8 QD2 LEU 89 - H GLU 85 far 0 100 0 - 7.5-8.3 QD1 LEU 65 - H GLU 85 far 0 95 0 - 7.6-9.3 Violated in 0 structures by 0.00 A. Peak 1092 from n15no.peaks (2.33, 7.19, 118.75 ppm; 3.77 A): 0 out of 2 assignments used, quality = 0.00: HB2 LEU 87 + H LEU 86 far 0 100 0 - 4.7-5.2 HB VAL 88 + H LEU 86 far 0 99 0 - 4.8-7.0 Violated in 20 structures by 0.80 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 - 5.0-5.8 HG3 GLU 81 + H LEU 86 far 0 95 0 - 7.3-9.3 HG3 GLU 113 + H LEU 86 far 0 89 0 - 9.0-11.3 Violated in 20 structures by 1.61 A. Peak 1094 from n15no.peaks (1.98, 7.19, 118.75 ppm; 3.91 A): 0 out of 3 assignments used, quality = 0.00: QB GLN 82 + H LEU 86 far 0 89 0 - 5.4-6.1 QB ARG 70 + H LEU 86 far 0 100 0 - 8.2-9.3 QG PRO 75 + H LEU 86 far 0 100 0 - 8.5-9.3 Violated in 20 structures by 1.91 A. Peak 1095 from n15no.peaks (1.78, 7.19, 118.75 ppm; 3.65 A increased from 2.92 A): 2 out of 5 assignments used, quality = 0.93: HB2 LEU 86 + H LEU 86 OK 87 87 100 100 3.4-3.6 3.2=100 HG LEU 86 + H LEU 86 OK 47 76 63 100 2.1-4.2 2.1/1098=68, 2.1/1099=60, 3075=51, 337/3.0=48...(15) QB LEU 84 - H LEU 86 far 0 65 0 - 4.3-4.6 HG LEU 87 - H LEU 86 far 0 68 0 - 6.2-6.4 QE MET 83 - H LEU 86 far 0 98 0 - 6.2-6.6 Violated in 0 structures by 0.00 A. Peak 1096 from n15no.peaks (1.33, 7.19, 118.75 ppm; 3.64 A): 1 out of 5 assignments used, quality = 0.96: HB3 LEU 86 + H LEU 86 OK 96 96 100 100 2.1-2.7 3.2=100 HB3 LEU 89 - H LEU 86 far 0 99 0 - 5.0-5.6 HB3 LEU 65 - H LEU 86 far 0 76 0 - 8.2-9.3 HB3 LEU 62 - H LEU 86 far 0 96 0 - 8.9-10.7 Violated in 0 structures by 0.00 A. Peak 1097 from n15no.peaks (0.99, 7.19, 118.75 ppm; 5.13 A increased from 4.56 A): 1 out of 3 assignments used, quality = 0.99: QD2 LEU 87 + H LEU 86 OK 99 99 100 100 4.7-5.1 3114/3.2=89, 1106/359=85, ~3117=62, 847/377=60...(11) HG LEU 65 - H LEU 86 far 0 92 0 - 9.5-12.1 Violated in 0 structures by 0.00 A. Peak 1098 from n15no.peaks (0.89, 7.19, 118.75 ppm; 3.63 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 86 + H LEU 86 OK 100 100 100 100 1.8-3.6 3077=85, 827/3.0=70, 2.1/1099=60, 2.1/3075=55...(19) QG1 VAL 88 - H LEU 86 far 0 90 0 - 4.0-6.2 Violated in 1 structures by 0.00 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 = 0.97: QD1 LEU 86 + H LEU 86 OK 97 97 100 100 3.3-4.0 3080=96, 2.1/1098=78, 3055/3.2=72, 2.1/3075=65...(20) Violated in 3 structures by 0.00 A. Peak 1100 from n15no.peaks (0.29, 7.19, 118.75 ppm; 5.50 A increased from 5.17 A): 1 out of 3 assignments used, quality = 0.99: QD1 LEU 73 + H LEU 86 OK 99 99 100 100 4.8-5.3 1103/359=76, 2997/3023=67, 1924/382=64, 2939/3009=63...(13) QD2 LEU 62 - H LEU 86 far 0 100 0 - 6.7-7.8 Violated in 0 structures by 0.00 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 - 5.2-5.5 Violated in 20 structures by 1.26 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 4.4-4.7 1788=99, 3133/1104=74, 2.1/1103=74, 3134/1106=74...(7) Violated in 0 structures by 0.00 A. Peak 1103 from n15no.peaks (0.28, 7.57, 121.37 ppm; 4.80 A): 1 out of 4 assignments used, quality = 1.00: QD1 LEU 73 + H LEU 87 OK 100 100 100 100 3.6-4.0 1927=89, 3115/1104=87, 2.1/1102=77, 3110/1106=73...(11) QD2 LEU 62 - H LEU 87 far 0 100 0 - 6.8-7.6 HB3 ARG 44 - H LEU 87 far 0 93 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 1104 from n15no.peaks (0.73, 7.57, 121.37 ppm; 3.48 A): 1 out of 5 assignments used, quality = 0.99: QD1 LEU 87 + H LEU 87 OK 99 99 100 100 1.8-2.0 3096=75, 2.1/3091=62, 3.1/1110=53, 2.1/3100=53...(18) QD1 LEU 84 - H LEU 87 far 0 99 0 - 4.5-4.9 QD2 LEU 89 - H LEU 87 far 0 100 0 - 6.9-7.2 QD1 LEU 65 - H LEU 87 far 0 83 0 - 7.0-8.9 Violated in 0 structures by 0.00 A. Peak 1105 from n15no.peaks (0.88, 7.57, 121.37 ppm; 4.82 A increased from 4.06 A): 2 out of 3 assignments used, quality = 1.00: QD2 LEU 86 + H LEU 87 OK 99 99 100 100 3.8-4.8 4.7=100 QG1 VAL 88 + H LEU 87 OK 38 76 50 100 3.9-5.7 2.1/1107=87, 3.9/364=74, 4.3/366=54, 2998/3011=49...(14) 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 2.7-3.2 3091=97, 2.1/1104=74, 847/3.0=66, 2.1/3100=60...(17) HG LEU 65 - H LEU 87 far 0 78 0 - 8.0-10.7 Violated in 0 structures by 0.00 A. Peak 1107 from n15no.peaks (1.09, 7.57, 121.37 ppm; 4.23 A): 1 out of 2 assignments used, quality = 0.86: QG2 VAL 88 + H LEU 87 OK 86 87 100 99 3.7-4.0 3161/364=61, 4.3/366=42, 6.5=27, 6.6/1104=26...(14) 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 2.3-2.8 4.1=96, 1.8/1109=85, 3.2/359=70, 2.9/3076=40...(15) HB3 LEU 89 - H LEU 87 far 0 100 0 - 5.0-5.8 HB3 LEU 65 - H LEU 87 far 0 90 0 - 6.9-7.8 HB3 LEU 62 - H LEU 87 far 0 85 0 - 9.0-11.0 Violated in 0 structures by 0.00 A. Peak 1109 from n15no.peaks (1.78, 7.57, 121.37 ppm; 3.65 A increased from 3.07 A): 1 out of 6 assignments used, quality = 0.87: HB2 LEU 86 + H LEU 87 OK 87 87 100 100 2.9-3.6 4.1=70, 1.8/1108=62, 3.2/359=59, 3055/4.7=38...(15) HG LEU 87 - H LEU 87 far 0 68 0 - 3.8-4.0 HG LEU 86 - H LEU 87 far 0 76 0 - 3.9-5.1 QB LEU 84 - H LEU 87 far 0 65 0 - 4.5-4.9 QE MET 83 - H LEU 87 far 0 98 0 - 6.3-6.8 QB ARG 48 - H LEU 87 far 0 100 0 - 9.3-10.5 Violated in 0 structures by 0.00 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 2.4-2.6 4.0=59, 3.1/1104=49, 3.1/1106=46, 3.0/3100=42...(19) 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 2 assignments used, quality = 1.00: QB ALA 95 + H ALA 95 OK 100 100 100 100 2.2-2.4 2.9=98, 3.6/445=34, 1725/431=25, 3232/449=23...(15) QG ARG 48 - H ALA 95 far 0 100 0 - 6.4-9.0 Violated in 0 structures by 0.00 A. Peak 1112 from n15no.peaks (-0.07, 7.61, 121.42 ppm; 5.36 A increased from 4.77 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 96 + H ALA 95 OK 99 99 100 100 3.7-5.4 2.1/1113=88, 2.1/3361=80, 3311/1111=78, 4.8/445=75...(15) Violated in 0 structures by 0.00 A. Peak 1113 from n15no.peaks (0.56, 7.61, 121.42 ppm; 4.84 A increased from 4.56 A): 1 out of 1 assignment used, quality = 0.79: QD1 LEU 96 + H ALA 95 OK 79 81 98 100 4.6-4.9 2.1/3361=69, 2.1/1112=65, 4.8/445=64, 768/439=53...(21) Violated in 4 structures by 0.01 A. Peak 1114 from n15no.peaks (2.78, 7.61, 121.42 ppm; 5.13 A): 1 out of 1 assignment used, quality = 1.00: QB TYR 52 + H ALA 95 OK 100 100 100 100 4.4-4.9 1713/1111=89, 1749/1112=52, ~1717=51, ~1727=44...(8) Violated in 0 structures by 0.00 A. Peak 1115 from n15no.peaks (3.15, 7.61, 121.42 ppm; 5.32 A): 0 out of 0 assignments used, quality = 0.00: Peak 1116 from n15no.peaks (2.51, 8.96, 123.63 ppm; 5.28 A increased from 4.45 A): 2 out of 2 assignments used, quality = 0.91: HG2 PRO 112 + H VAL 88 OK 77 78 100 99 4.4-5.3 1129/401=78, 3789/3.9=57, 3788/1121=52, ~3139=47...(6) HB3 CYS 69 + H VAL 88 OK 59 99 100 60 4.4-5.3 2557/1121=49, 2560/1123=20 Violated in 0 structures by 0.00 A. Peak 1117 from n15no.peaks (2.33, 8.96, 123.63 ppm; 3.12 A): 2 out of 2 assignments used, quality = 0.99: HB2 LEU 87 + H VAL 88 OK 98 100 100 98 2.3-2.5 1.8/1119=49, 3107=37, 1110/369=37, 3.1/1123=35...(19) HB VAL 88 + H VAL 88 OK 48 99 50 96 2.5-3.6 2.1/1121=59, 4.0=49, 2.1/1122=43, 4.4/401=26...(13) 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 6 assignments used, quality = 0.00: HG LEU 87 + H VAL 88 far 0 96 0 - 4.8-4.9 HG LEU 84 + H VAL 88 far 0 78 0 - 4.8-6.6 HG LEU 86 + H VAL 88 far 0 98 0 - 5.8-7.3 HG3 PRO 112 + H VAL 88 far 0 71 0 - 6.0-6.9 QE MET 83 + H VAL 88 far 0 76 0 - 7.3-7.9 QB ARG 48 + H VAL 88 far 0 93 0 - 8.5-9.5 Violated in 20 structures by 0.59 A. Peak 1119 from n15no.peaks (1.72, 8.96, 123.63 ppm; 3.82 A): 1 out of 4 assignments used, quality = 0.71: HB3 LEU 87 + H VAL 88 OK 71 71 100 100 3.3-3.7 4.4=63, 1.8/1117=61, 3.1/1123=54, 4.0/369=47...(17) HG LEU 89 - H VAL 88 far 0 89 0 - 6.8-7.3 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; 5.40 A increased from 4.55 A): 3 out of 5 assignments used, quality = 1.00: HB3 LEU 86 + H VAL 88 OK 100 100 100 100 4.7-5.3 4.1/369=82, 3.2/362=82, 5.6/372=57, 6.0/1119=53...(14) HB3 LEU 89 + H VAL 88 OK 99 99 100 100 4.7-5.5 1131/401=89, 1146/367=67, 5.7/1121=62, 5.7/1122=56...(13) HB3 LEU 65 + H VAL 88 OK 73 97 88 86 4.4-5.5 2364/3.9=74, ~3140=45 HB3 LEU 62 - H VAL 88 far 0 71 0 - 6.9-8.8 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 = 1.00: QG2 VAL 88 + H VAL 88 OK 100 100 100 100 1.8-2.1 3161=89, 676/3.0=54, 2.1/1122=49, 2.1/3160=46...(20) 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 4 assignments used, quality = 0.99: QG1 VAL 88 + H VAL 88 OK 99 100 100 99 2.6-3.8 3.9=99 QD2 LEU 86 - H VAL 88 far 0 81 0 - 5.4-6.5 QD1 LEU 93 - H VAL 88 far 0 73 0 - 8.5-9.5 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 = 1.00: QD1 LEU 87 + H VAL 88 OK 100 100 100 100 3.3-3.7 3098=61, 3.1/1119=59, 1104/369=57, 348/3.6=53...(21) QD1 LEU 84 - H VAL 88 far 0 100 0 - 4.6-5.2 QD1 LEU 65 - H VAL 88 far 0 95 0 - 4.9-6.8 QD2 LEU 89 - H VAL 88 far 0 100 0 - 6.3-6.5 Violated in 0 structures by 0.00 A. Peak 1124 from n15no.peaks (0.28, 8.96, 123.63 ppm; 5.13 A): 1 out of 4 assignments used, quality = 1.00: QD1 LEU 73 + H VAL 88 OK 100 100 100 100 4.2-4.7 3115/1123=87, 1103/369=67, 3110/3093=65, 3130/3107=53...(9) QD2 LEU 62 - H VAL 88 far 10 100 10 - 5.1-5.8 HB3 ARG 44 - H VAL 88 far 0 93 0 - 9.7-12.3 Violated in 0 structures by 0.00 A. Peak 1129 from n15no.peaks (2.51, 8.51, 120.96 ppm; 4.02 A): 1 out of 2 assignments used, quality = 0.57: HG2 PRO 112 + H LEU 89 OK 57 60 100 95 3.2-3.9 2.3/470=49, 3811=38, 1.8/3813=38, 3787/4.0=25...(10) HB3 CYS 69 - H LEU 89 far 0 100 0 - 7.2-8.0 Violated in 0 structures by 0.00 A. Peak 1130 from n15no.peaks (2.32, 8.51, 120.96 ppm; 4.05 A increased from 3.24 A): 2 out of 4 assignments used, quality = 1.00: HB VAL 88 + H LEU 89 OK 99 100 100 99 2.8-4.1 4.4=77, 2.1/3166=60, 4.0/401=53, 2.1/1138=51...(11) QG GLU 99 + H GLN 101 OK 37 75 50 98 4.1-5.2 4.3/231=56, 1613/1677=40, 3457/3494=38, 3477/3493=35...(11) HB2 LEU 87 - H LEU 89 far 0 100 0 - 4.7-4.8 QB GLN 107 - H GLN 101 far 0 58 0 - 9.3-11.2 Violated in 0 structures by 0.00 A. Peak 1131 from n15no.peaks (1.34, 8.51, 120.96 ppm; 3.53 A): 1 out of 4 assignments used, quality = 0.99: HB3 LEU 89 + H LEU 89 OK 99 99 100 99 2.2-2.8 4.0=68, 3.1/3198=42, 1146/404=40, 3.1/3196=39...(16) HB3 LEU 86 - H LEU 89 far 0 100 0 - 5.5-5.8 HB3 LEU 65 - H LEU 89 far 0 97 0 - 5.6-6.9 HB3 LEU 62 - H LEU 89 far 0 71 0 - 6.6-8.9 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 4 assignments used, quality = 0.00: QD1 LEU 65 + H LEU 89 far 0 93 0 - 4.9-7.0 QD1 LEU 87 + H LEU 89 far 0 63 0 - 5.0-5.1 QD1 LEU 84 + H LEU 89 far 0 63 0 - 6.8-7.4 HG LEU 73 + H LEU 89 far 0 73 0 - 9.5-10.3 Violated in 20 structures by 1.04 A. Peak 1133 from n15no.peaks (0.28, 8.51, 120.96 ppm; 5.42 A increased from 5.10 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 62 + H LEU 89 OK 100 100 100 100 4.2-5.4 2262/4.3=84, 3177/3.0=80, 3141/3.6=62, 3749/3811=60...(10) QD1 LEU 73 - H LEU 89 far 0 100 0 - 6.3-6.9 Violated in 0 structures by 0.00 A. Peak 1134 from n15no.peaks (2.06, 8.50, 120.82 ppm; 2.98 A): 2 out of 5 assignments used, quality = 0.99: HB2 GLN 101 + H GLN 101 OK 97 99 100 98 2.2-2.3 1.8/1135=47, 3535=46, 2.9/4109=35, 1213/467=34...(17) HG3 GLN 101 + H GLN 101 OK 67 97 70 99 2.7-3.2 1.8/4109=44, 4105=38, 2.9/1135=37, 4089/2.9=35...(22) QB GLU 99 - H GLN 101 far 0 87 0 - 4.8-5.4 HB3 PRO 97 - H GLN 101 far 0 60 0 - 5.5-5.6 HB3 PRO 58 - H GLN 101 far 0 97 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 1135 from n15no.peaks (1.98, 8.50, 120.82 ppm; 3.69 A increased from 3.11 A): 1 out of 10 assignments used, quality = 0.71: HB3 GLN 101 + H GLN 101 OK 71 71 100 100 3.5-3.6 4.1=75, 1.8/3535=60, 2.9/4109=55, 2.9/4105=51...(19) HB2 ARG 103 - H GLN 101 far 0 83 0 - 4.8-5.4 HB VAL 104 - H GLN 101 far 0 97 0 - 5.7-6.1 HB3 PRO 98 - H GLN 101 far 0 95 0 - 6.1-6.1 HB2 LEU 65 - H LEU 89 far 0 46 0 - 6.3-7.4 HG LEU 93 - H GLN 101 far 0 81 0 - 6.6-9.3 HG LEU 93 - H LEU 89 far 0 64 0 - 6.7-9.8 QB ARG 123 - H GLN 101 far 0 100 0 - 8.2-10.3 QB GLN 82 - H LEU 89 far 0 60 0 - 9.5-10.1 QB ARG 70 - H LEU 89 far 0 87 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 1136 from n15no.peaks (1.82, 8.50, 120.82 ppm; 3.23 A): 1 out of 8 assignments used, quality = 0.99: HB ILE 100 + H GLN 101 OK 99 100 100 99 2.4-2.5 3494=59, 235/454=56, 2.1/1677=45, 2.9/3491=27...(19) HG3 PRO 112 - H LEU 89 far 0 86 0 - 4.9-5.4 HG2 ARG 103 - H GLN 101 far 0 90 0 - 5.8-7.3 HG LEU 86 - H LEU 89 far 0 81 0 - 6.3-6.7 HG LEU 87 - H LEU 89 far 0 84 0 - 6.8-6.9 HG2 GLN 91 - H LEU 89 far 0 64 0 - 7.1-7.4 HG LEU 84 - H LEU 89 far 0 87 0 - 7.3-8.8 HG2 ARG 123 - H GLN 101 far 0 100 0 - 8.3-12.5 Violated in 0 structures by 0.00 A. Peak 1137 from n15no.peaks (1.57, 8.50, 120.82 ppm; 4.46 A increased from 3.76 A): 1 out of 4 assignments used, quality = 0.63: HB2 LEU 96 + H GLN 101 OK 63 63 100 100 4.1-4.3 4096/4109=63, 3.2/1140=62, 3.2/1141=51, 4090/4105=50...(16) HG12 ILE 100 - H GLN 101 far 2 100 3 - 4.4-4.7 QG ARG 66 - H LEU 89 far 0 68 0 - 7.9-9.5 HB3 LEU 122 - H GLN 101 far 0 100 0 - 9.0-9.8 Violated in 0 structures by 0.00 A. Peak 1138 from n15no.peaks (1.12, 8.50, 120.82 ppm; 4.13 A increased from 3.89 A): 1 out of 2 assignments used, quality = 0.83: QG2 VAL 88 + H LEU 89 OK 83 83 100 100 3.6-3.9 4.3=87, 676/3.6=67, 3161/365=49, 2.1/3166=40...(15) QG1 VAL 119 - H GLN 101 far 0 65 0 - 5.3-5.7 Violated in 0 structures by 0.00 A. Peak 1139 from n15no.peaks (0.89, 8.50, 120.82 ppm; 3.22 A): 3 out of 10 assignments used, quality = 0.96: QG2 ILE 100 + H GLN 101 OK 86 98 88 100 3.1-3.3 2.1/1136=63, 1677=52, 1617/3.6=42, 1674/454=39...(22) HB3 LEU 96 + H GLN 101 OK 58 60 100 97 2.8-3.1 1.8/1137=37, 3.2/1140=31, 4093/4105=28, ~3509=24...(17) QG1 VAL 88 + H LEU 89 OK 35 74 50 95 1.9-3.7 2.1/1138=43, 4.3=41, 3.9/365=28, 2.1/1130=24...(14) QQG VAL 104 - H GLN 101 far 0 85 0 - 3.7-3.9 QD1 ILE 100 - H GLN 101 far 0 97 0 - 4.7-4.9 QD2 LEU 86 - H LEU 89 far 0 87 0 - 5.3-5.9 QD1 LEU 122 - H GLN 101 far 0 78 0 - 5.6-6.3 QD2 LEU 122 - H GLN 101 far 0 76 0 - 5.7-6.4 QQG VAL 104 - H LEU 89 far 0 68 0 - 8.5-9.1 QD2 LEU 118 - H GLN 101 far 0 73 0 - 9.1-9.8 Violated in 0 structures by 0.00 A. Peak 1140 from n15no.peaks (0.54, 8.50, 120.82 ppm; 4.41 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 96 + H GLN 101 OK 100 100 100 100 3.9-4.1 3358=81, 3331/2.9=77, 1609/1677=69, 3.2/1137=60...(22) QD1 LEU 96 - H LEU 89 far 0 87 0 - 8.8-9.2 Violated in 0 structures by 0.00 A. Peak 1141 from n15no.peaks (-0.09, 8.50, 120.82 ppm; 5.08 A): 1 out of 2 assignments used, quality = 0.92: QD2 LEU 96 + H GLN 101 OK 92 92 100 100 4.2-4.5 2.1/1140=89, 3352=83, 3465/1677=76, 3.2/1137=76...(21) QD2 LEU 96 - H LEU 89 far 0 75 0 - 9.3-10.7 Violated in 1 structures by 0.00 A. Peak 1142 from n15no.peaks (3.14, 7.75, 116.53 ppm; 5.07 A): 0 out of 0 assignments used, quality = 0.00: Peak 1143 from n15no.peaks (2.47, 7.75, 116.53 ppm; 3.23 A): 1 out of 1 assignment used, quality = 0.99: QB GLU 90 + H GLU 90 OK 99 100 100 99 2.1-2.4 3.3=94, 1157/403=36, 3204/407=19, 5.7/1144=18...(9) Violated in 0 structures by 0.00 A. Peak 1144 from n15no.peaks (2.27, 7.75, 116.53 ppm; 3.45 A): 1 out of 2 assignments used, quality = 0.95: HB2 LEU 89 + H GLU 90 OK 95 100 100 95 2.1-2.5 1.8/1146=58, 4.6=41, 4.0/404=37, 3.0/1145=31...(10) HG3 GLU 85 - H GLU 90 far 0 98 0 - 6.6-7.8 Violated in 0 structures by 0.00 A. Peak 1145 from n15no.peaks (1.72, 7.75, 116.53 ppm; 4.92 A increased from 3.93 A): 1 out of 2 assignments used, quality = 0.90: HG LEU 89 + H GLU 90 OK 90 97 93 100 2.8-5.0 3.0/1144=90, 3.0/1146=82, 3186=75, 5.2/404=55...(8) HG3 PRO 109 - H GLU 90 far 0 65 0 - 8.5-10.0 Violated in 3 structures by 0.01 A. Peak 1146 from n15no.peaks (1.34, 7.75, 116.53 ppm; 3.96 A): 1 out of 4 assignments used, quality = 0.99: HB3 LEU 89 + H GLU 90 OK 99 99 100 100 3.4-3.9 1.8/1144=87, 4.6=62, 1131/404=57, 3.0/1145=43...(12) HB3 LEU 86 - H GLU 90 far 0 100 0 - 6.3-7.1 HB3 LEU 65 - H GLU 90 far 0 97 0 - 7.1-8.1 HB3 LEU 62 - H GLU 90 far 0 71 0 - 9.0-11.1 Violated in 0 structures by 0.00 A. Peak 1147 from n15no.peaks (0.78, 7.75, 116.53 ppm; 3.90 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 65 + H GLU 90 far 0 63 0 - 6.0-7.7 QD2 LEU 93 + H GLU 90 far 0 90 0 - 6.6-7.2 Violated in 20 structures by 2.35 A. Peak 1148 from n15no.peaks (0.95, 7.75, 116.53 ppm; 4.33 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 93 + H GLU 90 far 0 89 0 - 5.2-5.8 HG LEU 65 + H GLU 90 far 0 68 0 - 6.8-10.2 Violated in 20 structures by 1.08 A. Peak 1149 from n15no.peaks (6.92, 7.92, 119.05 ppm; 4.79 A): 0 out of 3 assignments used, quality = 0.00: QD PHE 92 + H GLN 91 far 0 100 0 - 6.1-6.3 H LEU 96 + H GLN 91 far 0 85 0 - 7.8-8.4 H PHE 50 + H GLN 91 far 0 81 0 - 8.1-9.0 Violated in 20 structures by 1.18 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 3.1-3.8 85=73, 87/3.0=42, 3153/3155=42, 2.2/98=39...(10) H LEU 86 - H GLN 91 far 0 99 0 - 7.8-8.1 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 3 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 - 5.2-5.3 HA PRO 112 - H GLN 91 far 0 100 0 - 6.4-7.0 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 - 6.9-7.3 Violated in 20 structures by 2.86 A. Peak 1153 from n15no.peaks (0.59, 7.92, 119.05 ppm; 5.50 A increased from 4.71 A): 1 out of 2 assignments used, quality = 0.95: QD2 LEU 65 + H GLN 91 OK 95 100 95 100 4.6-5.6 3217/3.4=73, 1171/413=69, 291/85=68, 3216/4.9=65...(10) HG2 ARG 44 - H GLN 91 far 0 98 0 - 9.1-12.5 Violated in 4 structures by 0.02 A. Peak 1154 from n15no.peaks (0.74, 7.92, 119.05 ppm; 4.06 A): 0 out of 4 assignments used, quality = 0.00: QD1 LEU 65 + H GLN 91 far 0 99 0 - 4.4-6.0 QD2 LEU 89 + H GLN 91 far 0 98 0 - 4.7-5.2 QD1 LEU 87 + H GLN 91 far 0 99 0 - 6.3-6.7 QD1 LEU 84 + H GLN 91 far 0 99 0 - 8.3-8.9 Violated in 20 structures by 0.48 A. Peak 1155 from n15no.peaks (1.29, 7.92, 119.05 ppm; 4.74 A increased from 4.21 A): 1 out of 2 assignments used, quality = 0.94: HG3 GLN 91 + H GLN 91 OK 94 95 100 99 3.7-4.6 4.9=89, 4.9/413=57, 295/85=51, 3216/1153=41...(7) HB3 LEU 62 - H GLN 91 far 0 78 0 - 8.6-10.5 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 4 assignments used, quality = 0.00: HG LEU 89 + H GLN 91 far 0 100 0 - 5.0-6.9 QB LEU 84 + H GLN 91 far 0 65 0 - 7.7-8.3 HG3 PRO 109 + H GLN 91 far 0 83 0 - 9.8-10.9 HB2 LEU 62 + H GLN 91 far 0 73 0 - 9.9-11.1 Violated in 20 structures by 2.40 A. Peak 1157 from n15no.peaks (2.48, 7.92, 119.05 ppm; 3.50 A): 1 out of 2 assignments used, quality = 0.90: QB GLU 90 + H GLN 91 OK 90 98 100 92 2.5-2.9 4.0=65, 3.3/403=46, 1164/413=25, 7.1/1155=12...(9) HB3 CYS 69 - H GLN 91 far 0 63 0 - 7.2-8.8 Violated in 0 structures by 0.00 A. Peak 1158 from n15no.peaks (3.12, 7.92, 119.05 ppm; 4.99 A increased from 4.20 A): 1 out of 2 assignments used, quality = 0.92: HB2 PHE 92 + H GLN 91 OK 92 95 100 98 4.6-4.8 4.0/413=75, 3168/6.4=38, 7.1=34, 7.5/1155=26...(10) HA CYS 69 - H GLN 91 far 0 100 0 - 8.9-9.8 Violated in 0 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 3 assignments used, quality = 0.99: QG1 VAL 88 + H GLN 91 OK 99 100 100 99 4.5-5.0 1169/413=66, 3.2/3155=66, 2762/98=32, 2760/6.5=31...(10) QD1 LEU 93 - H GLN 91 far 0 73 0 - 6.0-6.6 QD2 LEU 86 - H GLN 91 far 0 81 0 - 8.0-8.5 Violated in 1 structures by 0.00 A. Peak 1160 from n15no.peaks (1.10, 7.92, 119.05 ppm; 3.93 A): 0 out of 2 assignments used, quality = 0.00: QG2 VAL 88 + H GLN 91 far 0 97 0 - 5.1-5.3 QG1 VAL 119 + H GLN 91 far 0 99 0 - 9.7-10.1 Violated in 20 structures by 1.22 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 2.2-4.1 3.5=100 QG2 THR 56 - HE22 GLN 91 far 0 100 0 - 8.6-11.6 HB3 LEU 62 - HE22 GLN 91 far 0 68 0 - 8.9-12.9 Violated in 0 structures by 0.00 A. Peak 1162 from n15no.peaks (1.62, 6.44, 114.91 ppm; 4.46 A): 2 out of 5 assignments used, quality = 0.99: QB ALA 95 + HE22 GLN 91 OK 99 99 100 100 1.9-3.2 1719=98, 1720/1.7=87, 2.9/446=54, ~416=29...(7) QG ARG 48 + HE22 GLN 91 OK 27 100 33 82 2.2-6.1 3.4/1995=43, ~414=39, ~1996=36, 1064/1.7=22 QG ARG 46 - HE22 GLN 91 far 0 63 0 - 8.7-10.2 QG ARG 66 - HE22 GLN 91 far 0 63 0 - 8.8-12.2 QB ALA 43 - HE22 GLN 91 far 0 97 0 - 9.9-11.3 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 2 assignments used, quality = 0.99: HG2 GLN 91 + HE22 GLN 91 OK 99 99 100 100 2.2-4.0 3.5=100 HG LEU 87 - HE22 GLN 91 far 0 78 0 - 8.4-11.3 Violated in 0 structures by 0.00 A. Peak 1164 from n15no.peaks (2.47, 9.15, 120.25 ppm; 5.29 A increased from 4.98 A): 1 out of 3 assignments used, quality = 1.00: QB GLU 90 + H PHE 92 OK 100 100 100 100 4.8-5.1 1157/413=86, 1143/406=66, 5.3/2935=48, 6.8=48...(12) HG2 GLU 113 - H PHE 92 far 0 99 0 - 8.8-10.2 HG3 GLN 64 - H PHE 92 far 0 98 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 1165 from n15no.peaks (2.32, 9.15, 120.25 ppm; 5.44 A increased from 5.12 A): 1 out of 2 assignments used, quality = 0.99: HB VAL 88 + H PHE 92 OK 99 100 100 99 4.3-5.3 2.1/1169=92, 3.0/3158=70, 6.2/2935=43, 7.8/406=28...(6) HB2 LEU 87 - H PHE 92 far 0 100 0 - 6.8-7.5 Violated in 0 structures by 0.00 A. Peak 1166 from n15no.peaks (1.90, 9.15, 120.25 ppm; 5.10 A increased from 4.29 A): 1 out of 3 assignments used, quality = 0.91: HB3 PRO 112 + H PHE 92 OK 91 98 100 93 4.1-5.1 2265/1172=66, 3796/1169=63, 3139/3158=36, 3795/1170=10 QB ALA 61 - H PHE 92 far 0 99 0 - 5.6-6.7 HG LEU 96 - H PHE 92 far 0 71 0 - 6.4-6.8 Violated in 4 structures by 0.01 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 - 5.6-7.2 HB3 LEU 87 + H PHE 92 far 0 71 0 - 6.6-7.2 Violated in 20 structures by 1.86 A. Peak 1168 from n15no.peaks (1.33, 9.15, 120.25 ppm; 5.50 A increased from 4.60 A): 1 out of 4 assignments used, quality = 0.84: HB3 LEU 65 + H PHE 92 OK 84 90 93 100 4.9-5.6 3.1/2401=85, 3.1/1171=76, 2364/1169=62, 315/425=60...(8) HB3 LEU 89 - H PHE 92 far 0 100 0 - 5.6-6.0 HB3 LEU 62 - H PHE 92 far 0 85 0 - 6.9-8.5 HB3 LEU 86 - H PHE 92 far 0 100 0 - 9.6-10.2 Violated in 3 structures by 0.01 A. Peak 1169 from n15no.peaks (0.91, 9.15, 120.25 ppm; 4.61 A increased from 4.34 A): 1 out of 7 assignments used, quality = 1.00: QG1 VAL 88 + H PHE 92 OK 100 100 100 100 3.2-4.4 2769=87, 2262/1172=58, 2.1/1165=56, 1159/413=53...(13) QD1 LEU 93 - H PHE 92 far 0 73 0 - 5.8-6.3 QG2 ILE 100 - H PHE 92 far 0 97 0 - 8.9-9.5 HB3 LEU 96 - H PHE 92 far 0 98 0 - 9.0-9.4 QD2 LEU 86 - H PHE 92 far 0 81 0 - 9.0-9.7 QD1 LEU 118 - H PHE 92 far 0 81 0 - 9.3-9.8 QD2 LEU 118 - H PHE 92 far 0 100 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 1170 from n15no.peaks (0.76, 9.15, 120.25 ppm; 4.41 A increased from 3.71 A): 2 out of 4 assignments used, quality = 0.99: QD1 LEU 65 + H PHE 92 OK 99 99 100 100 2.9-4.3 2401=98, 2394/3.0=80, 2.1/1171=59, 2395/4.5=54...(14) QD2 LEU 89 + H PHE 92 OK 21 76 28 98 4.3-5.0 4.0/2935=43, 3185/429=39, 3795/1166=39, 3200/4.5=37...(12) QD1 LEU 87 - H PHE 92 far 0 81 0 - 7.7-8.2 QD1 LEU 84 - H PHE 92 far 0 81 0 - 9.1-9.6 Violated in 0 structures by 0.00 A. Peak 1171 from n15no.peaks (0.60, 9.15, 120.25 ppm; 5.05 A increased from 4.49 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 65 + H PHE 92 OK 100 100 100 100 3.9-4.8 2409=91, 2.1/2401=88, 3229/3.0=75, ~2394=63...(14) Violated in 0 structures by 0.00 A. Peak 1172 from n15no.peaks (0.29, 9.15, 120.25 ppm; 4.88 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 62 + H PHE 92 OK 100 100 100 100 3.7-4.9 2317=98, 2262/1169=69, 2361/2401=64, 147/4.5=64...(15) QD1 LEU 73 - H PHE 92 far 0 99 0 - 8.4-9.0 Violated in 2 structures by 0.00 A. Peak 1173 from n15no.peaks (0.28, 8.13, 115.07 ppm; 5.50 A increased from 5.00 A): 1 out of 1 assignment used, quality = 0.65: QD2 LEU 62 + H LEU 93 OK 65 100 65 100 4.5-5.7 147/440=83, 3238/444=72, 1172/421=70, 3228/3.6=67...(7) Violated in 11 structures by 0.09 A. Peak 1174 from n15no.peaks (2.35, 7.78, 104.10 ppm; 5.50 A increased from 5.10 A): 0 out of 3 assignments used, quality = 0.00: HG2 GLN 101 + H GLY 94 far 0 73 0 - 5.9-6.2 HB VAL 88 + H GLY 94 far 0 65 0 - 8.2-9.0 HB2 LEU 87 + H GLY 94 far 0 76 0 - 9.5-10.4 Violated in 20 structures by 0.47 A. Peak 1175 from n15no.peaks (2.27, 8.13, 115.07 ppm; 5.50 A increased from 4.84 A): 0 out of 3 assignments used, quality = 0.00: HB2 LEU 89 + H LEU 93 far 17 100 18 - 5.3-6.1 HB VAL 119 + H LEU 93 far 0 100 0 - 8.6-9.6 HG3 GLU 85 + H LEU 93 far 0 98 0 - 9.8-11.0 Violated in 19 structures by 0.29 A. Peak 1176 from n15no.peaks (1.95, 7.78, 104.10 ppm; 3.62 A): 1 out of 4 assignments used, quality = 0.88: HB2 LEU 93 + H GLY 94 OK 88 89 100 99 2.5-3.6 1.8/1178=64, 3280=49, 4.0/422=43, 3.1/1179=37...(15) HB3 GLN 101 - H GLY 94 far 0 100 0 - 7.7-8.2 HB VAL 104 - H GLY 94 far 0 87 0 - 8.9-9.3 HB2 LEU 65 - H GLY 94 far 0 100 0 - 9.2-10.1 Violated in 1 structures by 0.00 A. Peak 1177 from n15no.peaks (1.61, 7.78, 104.10 ppm; 4.36 A): 1 out of 2 assignments used, quality = 0.99: QB ALA 95 + H GLY 94 OK 99 99 100 100 4.2-4.3 1725=98, 2.9/431=83, 3.6/432=55, 2.1/434=52...(18) QG ARG 48 - H GLY 94 far 0 96 0 - 6.5-9.1 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 = 0.98: HB3 LEU 93 + H GLY 94 OK 98 98 100 100 2.5-3.5 1.8/1176=84, 3283=76, 765/422=57, 3.1/1179=45...(14) HB3 LEU 89 - H GLY 94 far 0 65 0 - 7.4-8.2 HB3 LEU 65 - H GLY 94 far 0 97 0 - 8.7-9.5 Violated in 0 structures by 0.00 A. Peak 1179 from n15no.peaks (0.92, 7.78, 104.10 ppm; 4.69 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 4.4-4.7 5.0=83, 3.1/1176=81, 3.1/1178=76, 2.1/3292=74...(15) QG1 VAL 88 - H GLY 94 far 0 97 0 - 6.6-7.7 HB3 LEU 96 - H GLY 94 far 0 100 0 - 6.6-7.0 QG2 ILE 100 - H GLY 94 far 0 87 0 - 7.7-8.1 QD1 LEU 118 - H GLY 94 far 0 93 0 - 8.5-9.1 QD2 LEU 118 - H GLY 94 far 0 100 0 - 9.9-10.5 Violated in 2 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 4.5-4.7 3292=99, 3.1/1176=83, 881/3.6=82, 3.1/1178=77...(16) QD1 LEU 89 - H GLY 94 far 0 81 0 - 5.0-7.4 Violated in 0 structures by 0.00 A. Peak 1181 from n15no.peaks (0.55, 7.78, 104.10 ppm; 5.17 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 4.7-5.2 3332/3.6=87, 3318/3292=73, 1188/432=67, 768/422=66...(15) Violated in 1 structures by 0.00 A. Peak 1182 from n15no.peaks (2.73, 6.93, 119.17 ppm; 5.27 A): 0 out of 0 assignments used, quality = 0.00: Peak 1183 from n15no.peaks (2.37, 6.93, 119.17 ppm; 4.76 A): 1 out of 4 assignments used, quality = 1.00: HG2 GLN 101 + H LEU 96 OK 100 100 100 100 3.6-3.9 1.8/1184=87, 4096/1186=74, 3324/1188=62, 3333/3.8=51...(6) QG GLN 105 - H LEU 96 far 0 60 0 - 8.5-9.5 HB2 PRO 98 - H LEU 96 far 0 63 0 - 9.7-10.0 HB2 PRO 58 - H LEU 96 far 0 78 0 - 9.8-10.6 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 5 assignments used, quality = 0.75: HG3 GLN 101 + H LEU 96 OK 75 76 100 98 3.6-3.9 1.8/1183=69, 3323/1188=44, 4093/3.8=44, 4101=44...(9) HB2 GLN 101 - H LEU 96 far 0 65 0 - 5.8-6.1 HB3 PRO 97 - H LEU 96 far 0 100 0 - 6.9-7.0 QB GLU 99 - H LEU 96 far 0 90 0 - 9.2-10.0 QB GLU 54 - H LEU 96 far 0 96 0 - 9.5-11.0 Violated in 0 structures by 0.00 A. Peak 1185 from n15no.peaks (1.87, 6.93, 119.17 ppm; 3.38 A): 1 out of 2 assignments used, quality = 0.96: HG LEU 96 + H LEU 96 OK 96 100 98 99 2.9-3.3 3360=51, 3.0/1186=51, 2.1/1188=51, 3.0/1187=46...(9) QB ALA 61 - H LEU 96 far 0 81 0 - 7.1-8.0 Violated in 1 structures by 0.05 A. Peak 1186 from n15no.peaks (1.57, 6.93, 119.17 ppm; 3.48 A): 1 out of 2 assignments used, quality = 0.62: HB2 LEU 96 + H LEU 96 OK 62 63 100 100 2.0-2.3 3.8=76, 1.8/1187=64, 3.0/1185=55, 3.2/1188=43...(11) HG12 ILE 100 - H LEU 96 far 0 100 0 - 7.5-7.7 Violated in 0 structures by 0.00 A. Peak 1187 from n15no.peaks (0.90, 6.93, 119.17 ppm; 3.77 A): 1 out of 5 assignments used, quality = 0.90: HB3 LEU 96 + H LEU 96 OK 90 90 100 100 3.3-3.6 3.8=97, 1.8/1186=81, 3.0/1185=64, 3.2/1188=51...(13) QG2 ILE 100 - H LEU 96 far 0 100 0 - 5.5-5.9 QD1 ILE 100 - H LEU 96 far 0 73 0 - 7.0-7.9 QD1 LEU 118 - H LEU 96 far 0 63 0 - 8.2-8.7 QG1 VAL 88 - H LEU 96 far 0 100 0 - 8.6-10.0 Violated in 0 structures by 0.00 A. Peak 1188 from n15no.peaks (0.54, 6.93, 119.17 ppm; 4.01 A increased from 3.78 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + H LEU 96 OK 100 100 100 100 3.7-3.9 2.1/1185=85, 3.2/1186=66, 2.1/1189=65, 3.2/1187=61...(14) Violated in 0 structures by 0.00 A. Peak 1189 from n15no.peaks (-0.08, 6.93, 119.17 ppm; 4.28 A increased from 3.81 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 96 + H LEU 96 OK 99 99 100 100 2.7-4.1 2.1/1185=91, 2.1/1188=79, 931/3.0=78, 3347=77...(16) Violated in 0 structures by 0.00 A. Peak 1190 from n15no.peaks (4.75, 9.55, 117.56 ppm; 4.42 A increased from 4.16 A): 1 out of 1 assignment used, quality = 0.79: HA PRO 97 + H GLU 99 OK 79 87 100 90 4.1-4.2 2.5/465=60, 2.5/3444=48, 6.5=32, 7.5/1191=20 Violated in 0 structures by 0.00 A. Peak 1191 from n15no.peaks (2.04, 9.55, 117.56 ppm; 3.26 A): 1 out of 5 assignments used, quality = 0.96: QB GLU 99 + H GLU 99 OK 96 98 100 98 2.2-2.7 3.4=91, 2.1/1192=49, 3453/224=34, 6.6/453=11...(8) HB3 PRO 97 - H GLU 99 far 0 100 0 - 4.0-4.1 HB2 GLN 101 - H GLU 99 far 0 83 0 - 4.6-4.8 HG3 GLN 101 - H GLU 99 far 0 90 0 - 5.5-5.8 QB GLU 54 - H GLU 99 far 0 85 0 - 9.0-10.4 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 2 assignments used, quality = 0.68: QG GLU 99 + H GLU 99 OK 68 68 100 100 1.9-3.9 4.1=89, 2.1/1191=85, 243/224=49, 7.0/453=16...(9) HG2 GLN 101 - H GLU 99 far 0 97 0 - 6.5-6.8 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): 0 out of 6 assignments used, quality = 0.00: QD1 ILE 100 + H GLU 99 far 2 97 3 - 5.4-5.8 QG2 ILE 100 + H GLU 99 far 0 98 0 - 5.7-5.8 HB3 LEU 96 + H GLU 99 far 0 60 0 - 5.9-6.1 QD2 LEU 122 + H GLU 99 far 0 76 0 - 6.3-7.3 QQG VAL 104 + H GLU 99 far 0 85 0 - 6.8-7.0 QD1 LEU 122 + H GLU 99 far 0 78 0 - 7.3-8.2 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 3 assignments used, quality = 0.94: HG2 GLN 101 + HE21 GLN 101 OK 94 100 95 99 2.1-3.5 3.4=86, 2.9/1197=36, 656/475=28, 4096/1198=28...(13) QG GLN 105 - HE21 GLN 101 far 0 60 0 - 4.6-5.7 HB2 PRO 98 - HE21 GLN 101 far 0 63 0 - 9.2-10.4 Violated in 1 structures by 0.01 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: QB GLU 90 + HE21 GLN 101 far 0 60 0 - 7.5-8.9 Violated in 20 structures by 3.83 A. Peak 1196 from n15no.peaks (2.06, 7.62, 112.44 ppm; 3.61 A increased from 3.40 A): 1 out of 4 assignments used, quality = 0.92: HG3 GLN 101 + HE21 GLN 101 OK 92 97 95 100 3.4-4.0 3.4=100 HB2 GLN 101 - HE21 GLN 101 far 0 99 0 - 4.1-5.2 HB3 PRO 97 - HE21 GLN 101 far 0 60 0 - 8.9-9.9 QB GLU 99 - HE21 GLN 101 far 0 87 0 - 9.2-10.6 Violated in 1 structures by 0.02 A. Peak 1197 from n15no.peaks (1.97, 7.62, 112.44 ppm; 3.79 A): 1 out of 6 assignments used, quality = 0.82: HB3 GLN 101 + HE21 GLN 101 OK 82 87 95 99 3.0-4.1 2.9/1194=68, 4.6=57, 3.0/475=45, 1135/481=30...(13) HG LEU 93 - HE21 GLN 101 poor 18 63 38 78 2.3-5.7 3.0/1199=38, ~3269=24, 2.1/3291=22, 3265/1201=18...(6) HB VAL 104 - HE21 GLN 101 far 0 100 0 - 5.3-6.4 HB2 ARG 103 - HE21 GLN 101 far 0 65 0 - 7.8-8.9 HB3 PRO 98 - HE21 GLN 101 far 0 83 0 - 8.6-9.7 HB2 PRO 109 - HE21 GLN 101 far 0 78 0 - 9.0-10.5 Violated in 1 structures by 0.01 A. Peak 1198 from n15no.peaks (1.56, 7.62, 112.44 ppm; 4.34 A): 1 out of 2 assignments used, quality = 0.93: HB2 LEU 96 + HE21 GLN 101 OK 93 93 100 100 3.0-3.6 1206/1.7=69, 4096/1194=65, 4090/3.4=56, 3.2/1201=52...(22) HG12 ILE 100 - HE21 GLN 101 far 0 85 0 - 8.3-9.1 Violated in 0 structures by 0.00 A. Peak 1199 from n15no.peaks (1.39, 7.62, 112.44 ppm; 4.96 A): 1 out of 2 assignments used, quality = 0.61: HB3 LEU 93 + HE21 GLN 101 OK 61 71 100 86 1.9-4.2 2.9/455=38, 3.1/3291=36, ~3269=35, 6.2/455=21...(6) QB ALA 115 - HE21 GLN 101 far 2 97 3 - 5.1-6.4 Violated in 0 structures by 0.00 A. Peak 1200 from n15no.peaks (0.90, 7.62, 112.44 ppm; 4.33 A): 2 out of 7 assignments used, quality = 0.87: QQG VAL 104 + HE21 GLN 101 OK 66 68 100 97 2.7-3.6 3504/1194=68, 3512/4.6=50, 3591/1201=36, 3501/475=26...(8) HB3 LEU 96 + HE21 GLN 101 OK 61 78 78 100 4.0-4.9 1.8/1198=77, 3599/3.4=69, 4093/3.4=60, ~1206=52...(22) QG2 ILE 100 - HE21 GLN 101 far 0 100 0 - 5.0-5.6 QD1 ILE 100 - HE21 GLN 101 far 0 87 0 - 7.7-8.3 QD1 LEU 122 - HE21 GLN 101 far 0 60 0 - 7.7-8.5 QD2 LEU 118 - HE21 GLN 101 far 0 89 0 - 8.0-9.2 QG1 VAL 88 - HE21 GLN 101 far 0 98 0 - 9.4-10.9 Violated in 0 structures by 0.00 A. Peak 1201 from n15no.peaks (0.54, 7.62, 112.44 ppm; 4.86 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + HE21 GLN 101 OK 100 100 100 100 3.3-3.6 3324/1194=74, 3.2/1198=73, 1209/1.7=69, 3323/3.4=68...(29) 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): 1 out of 1 assignment used, quality = 0.71: QD2 LEU 96 + HE21 GLN 101 OK 71 92 78 100 5.4-5.7 2.1/1201=90, 3.2/1198=86, 3505/1194=68, ~1209=65...(27) Violated in 19 structures by 0.09 A. Peak 1203 from n15no.peaks (2.38, 6.71, 112.45 ppm; 3.53 A): 1 out of 3 assignments used, quality = 1.00: HG2 GLN 101 + HE22 GLN 101 OK 100 100 100 100 2.2-3.5 3.4=100 QG GLN 105 - HE22 GLN 101 far 0 76 0 - 5.0-5.9 HB2 PRO 98 - HE22 GLN 101 far 0 78 0 - 9.2-9.9 Violated in 1 structures by 0.00 A. Peak 1204 from n15no.peaks (2.04, 6.71, 112.45 ppm; 4.18 A increased from 3.72 A): 1 out of 3 assignments used, quality = 0.98: HG3 GLN 101 + HE22 GLN 101 OK 98 98 100 100 3.4-4.1 3.4=100 HB2 GLN 101 - HE22 GLN 101 far 5 95 5 - 4.2-5.0 HB3 PRO 97 - HE22 GLN 101 far 0 98 0 - 9.2-10.1 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 3 assignments used, quality = 0.90: HB3 GLN 101 + HE22 GLN 101 OK 90 90 100 100 3.1-3.9 4.6=85, ~1194=55, 3.0/477=51, ~475=41...(12) HB2 LEU 93 - HE22 GLN 101 far 7 100 8 - 4.2-6.1 HB3 ARG 103 - HE22 GLN 101 far 0 87 0 - 10.0-11.6 Violated in 0 structures by 0.00 A. Peak 1206 from n15no.peaks (1.56, 6.71, 112.45 ppm; 4.64 A): 1 out of 2 assignments used, quality = 0.81: HB2 LEU 96 + HE22 GLN 101 OK 81 81 100 100 3.7-4.5 1198/1.7=84, 4096/3.4=72, 4090/3.4=63, 3.2/1209=52...(25) HG12 ILE 100 - HE22 GLN 101 far 0 96 0 - 9.2-10.1 Violated in 1 structures by 0.00 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 - 6.4-7.5 Violated in 20 structures by 1.67 A. Peak 1208 from n15no.peaks (0.90, 6.71, 112.45 ppm; 5.50 A increased from 4.92 A): 0 out of 5 assignments used, quality = 0.00: HB3 LEU 96 + HE22 GLN 101 far 7 90 8 - 4.9-5.7 QG2 ILE 100 + HE22 GLN 101 far 0 100 0 - 6.1-6.9 QD1 LEU 118 + HE22 GLN 101 far 0 63 0 - 7.3-8.5 QD1 ILE 100 + HE22 GLN 101 far 0 73 0 - 8.6-9.4 QD2 LEU 118 + HE22 GLN 101 far 0 97 0 - 9.3-10.5 Violated in 0 structures by 0.00 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 4.3-5.0 1201/1.7=89, 3503/3.4=82, 3.2/1206=77, 3323/3.4=77...(28) Violated in 1 structures by 0.00 A. Peak 1210 from n15no.peaks (1.46, 8.08, 118.45 ppm; 2.90 A): 1 out of 2 assignments used, quality = 0.97: QB ALA 102 + H ALA 102 OK 97 97 100 99 2.0-2.2 2.9=97, 1794/230=36, 1793/457=20, 3448/3437=13...(10) HB3 LEU 118 - H ALA 102 far 0 97 0 - 9.0-10.3 Violated in 0 structures by 0.00 A. Peak 1211 from n15no.peaks (0.88, 8.08, 118.45 ppm; 4.03 A): 1 out of 5 assignments used, quality = 0.92: QQG VAL 104 + H ALA 102 OK 92 96 98 99 3.7-4.1 1586/2.9=54, 3512/1214=50, 3583/230=44, 3504/5.1=39...(12) QG2 ILE 100 - H ALA 102 far 0 90 0 - 4.5-5.0 QD1 ILE 100 - H ALA 102 far 0 100 0 - 5.7-6.2 QD1 LEU 122 - H ALA 102 far 0 92 0 - 5.9-6.8 QD2 LEU 122 - H ALA 102 far 0 90 0 - 6.1-7.1 Violated in 2 structures by 0.00 A. Peak 1212 from n15no.peaks (0.55, 8.08, 118.45 ppm; 5.50 A increased from 5.17 A): 0 out of 1 assignment used, quality = 0.00: QD1 LEU 96 + H ALA 102 far 2 93 3 - 5.5-5.8 Violated in 20 structures by 0.20 A. Peak 1213 from n15no.peaks (2.06, 8.08, 118.45 ppm; 3.23 A): 1 out of 4 assignments used, quality = 0.95: HB2 GLN 101 + H ALA 102 OK 95 100 100 95 2.6-3.0 1.8/1214=58, 3533=49, 3535/457=33, 2.9/4104=26...(11) HG3 GLN 101 - H ALA 102 far 0 100 0 - 4.7-5.0 QB GLU 99 - H ALA 102 far 0 97 0 - 5.2-5.4 HB3 PRO 97 - H ALA 102 far 0 78 0 - 7.7-7.8 Violated in 0 structures by 0.00 A. Peak 1214 from n15no.peaks (1.94, 8.08, 118.45 ppm; 3.65 A increased from 3.43 A): 1 out of 5 assignments used, quality = 0.97: HB3 GLN 101 + H ALA 102 OK 97 97 100 100 3.1-3.6 1.8/1213=84, 3530=63, 3531/457=43, 3512/1211=37...(11) HB3 ARG 103 - H ALA 102 far 0 73 0 - 4.3-6.0 HB VAL 104 - H ALA 102 far 0 71 0 - 6.0-6.6 HG LEU 122 - H ALA 102 far 0 99 0 - 9.0-10.1 HB2 LEU 93 - H ALA 102 far 0 97 0 - 10.0-10.6 Violated in 0 structures by 0.00 A. Peak 1215 from n15no.peaks (2.39, 8.58, 118.94 ppm; 3.97 A increased from 3.35 A): 1 out of 2 assignments used, quality = 0.98: QG GLN 105 + H GLN 105 OK 98 98 100 100 2.4-3.8 3605=97, 2.1/1216=93, 460/3.0=72, 1588/513=43...(11) HG2 GLN 101 - H GLN 105 far 0 89 0 - 5.9-6.6 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 2.0-2.1 3.2=70, 2.1/3605=36, 3600/3.6=31, 1587/513=27...(8) HG2 PRO 109 - H GLN 105 far 0 99 0 - 6.5-7.6 HB2 LEU 118 - H GLN 105 far 0 76 0 - 8.1-8.8 HG3 PRO 97 - H GLN 105 far 0 100 0 - 9.0-10.8 QB GLU 114 - H GLN 105 far 0 90 0 - 9.4-9.9 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 3 assignments used, quality = 0.00: HB2 ARG 103 + H GLN 105 far 0 99 0 - 4.9-5.2 HG LEU 93 + H GLN 105 far 0 99 0 - 5.7-8.2 HB2 PRO 109 + H GLN 105 far 0 96 0 - 8.2-8.6 Violated in 20 structures by 1.69 A. Peak 1218 from n15no.peaks (1.44, 8.58, 118.94 ppm; 5.02 A increased from 4.46 A): 1 out of 1 assignment used, quality = 0.97: QB ALA 102 + H GLN 105 OK 97 97 100 100 4.6-4.9 2.1/513=96, 1794/495=76, ~1587=57, 4.8/516=56...(12) 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 1.9-2.1 3.6=79, 726/637=57, 3601/3.0=47, 1.9/3577=45...(16) QG2 ILE 100 - H GLN 105 far 0 76 0 - 5.1-5.4 QD1 LEU 122 - H GLN 105 far 0 99 0 - 5.7-6.3 QD1 ILE 100 - H GLN 105 far 0 100 0 - 7.0-7.4 QD2 LEU 122 - H GLN 105 far 0 98 0 - 7.1-8.1 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 = 0.92: QD1 LEU 96 + H GLN 105 OK 92 99 93 100 5.2-5.6 3359=97, 3591/1219=97, 725/637=80, 3589/3577=78...(7) Violated in 7 structures by 0.03 A. Peak 1221 from n15no.peaks (2.38, 7.26, 110.68 ppm; 3.29 A): 1 out of 3 assignments used, quality = 0.90: QG GLN 105 + HE21 GLN 105 OK 90 90 100 100 2.1-2.7 2.3=100 HG2 GLN 101 - HE21 GLN 105 far 0 97 0 - 4.2-4.9 HB2 PRO 98 - HE21 GLN 105 far 0 92 0 - 8.8-9.9 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 5 assignments used, quality = 0.97: QB GLN 105 + HE21 GLN 105 OK 97 97 100 100 2.0-3.0 3.8=100 HB2 GLN 101 - HE21 GLN 105 far 0 63 0 - 4.2-5.1 HG2 PRO 109 - HE21 GLN 105 far 0 81 0 - 6.9-8.2 HG3 PRO 97 - HE21 GLN 105 far 0 92 0 - 9.0-10.8 QB GLU 114 - HE21 GLN 105 far 0 60 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 1223 from n15no.peaks (1.43, 7.26, 110.68 ppm; 5.42 A increased from 5.10 A): 1 out of 2 assignments used, quality = 0.85: QB ALA 102 + HE21 GLN 105 OK 85 87 98 100 5.1-5.4 2.1/496=90, ~1588=71, ~4095=70, ~497=60...(6) QB ALA 115 - HE21 GLN 105 far 0 76 0 - 6.2-7.2 Violated in 0 structures by 0.00 A. Peak 1224 from n15no.peaks (0.92, 7.26, 110.68 ppm; 5.20 A increased from 4.38 A): 1 out of 5 assignments used, quality = 0.89: QD1 LEU 93 + HE21 GLN 105 OK 89 89 100 100 4.2-5.0 1230/1.7=91, 3297=86, 2.1/1342=80, ~1231=62 QG2 ILE 100 - HE21 GLN 105 far 0 87 0 - 5.6-6.3 QD1 LEU 118 - HE21 GLN 105 far 0 93 0 - 5.9-7.0 HB3 LEU 96 - HE21 GLN 105 far 0 100 0 - 6.1-6.9 QD2 LEU 118 - HE21 GLN 105 far 0 100 0 - 7.9-8.8 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 2.5-3.0 4.0=100 HG2 PRO 109 - H GLY 106 far 0 93 0 - 7.6-8.7 HB2 LEU 118 - H GLY 106 far 0 60 0 - 7.9-8.6 QG PRO 126 - H GLY 106 far 0 73 0 - 9.8-21.9 QB GLU 114 - H GLY 106 far 0 78 0 - 9.9-10.3 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 4.3-4.7 4.3=100 HG2 GLN 101 - H GLY 106 far 0 100 0 - 8.6-9.3 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 3 assignments used, quality = 0.90: QG GLN 105 + HE22 GLN 105 OK 90 90 100 100 3.2-3.4 2.3=100 HG2 GLN 101 - HE22 GLN 105 far 0 97 0 - 3.9-4.7 HB2 PRO 98 - HE22 GLN 105 far 0 92 0 - 9.3-10.8 Violated in 0 structures by 0.00 A. Peak 1229 from n15no.peaks (2.06, 6.70, 110.68 ppm; 4.30 A): 0 out of 3 assignments used, quality = 0.00: HB2 GLN 101 + HE22 GLN 105 far 0 99 0 - 4.5-5.8 HG3 GLN 101 + HE22 GLN 105 far 0 97 0 - 4.9-6.0 QB GLU 99 + HE22 GLN 105 far 0 87 0 - 9.7-10.5 Violated in 20 structures by 0.80 A. Peak 1230 from n15no.peaks (0.92, 6.70, 110.68 ppm; 4.70 A): 1 out of 5 assignments used, quality = 0.87: QD1 LEU 93 + HE22 GLN 105 OK 87 89 100 98 2.7-3.7 2.1/1231=68, 1224/1.7=67, ~1342=51, 3.9/521=45 QD1 LEU 118 - HE22 GLN 105 far 0 93 0 - 5.7-6.3 QG2 ILE 100 - HE22 GLN 105 far 0 87 0 - 5.8-6.2 HB3 LEU 96 - HE22 GLN 105 far 0 100 0 - 6.0-6.7 QD2 LEU 118 - HE22 GLN 105 far 0 100 0 - 7.4-8.1 Violated in 0 structures by 0.00 A. Peak 1231 from n15no.peaks (0.80, 6.70, 110.68 ppm; 5.03 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 93 + HE22 GLN 105 OK 100 100 100 100 3.3-4.0 2.1/1230=83, 1342/1.7=72, ~1224=56, ~3297=56...(6) QD1 LEU 89 - HE22 GLN 105 far 0 93 0 - 6.7-8.6 Violated in 0 structures by 0.00 A. Peak 1232 from n15no.peaks (2.43, 7.46, 118.05 ppm; 3.77 A increased from 3.55 A): 1 out of 1 assignment used, quality = 0.97: QG GLN 107 + H GLN 107 OK 97 99 100 97 2.0-3.6 4.4=63, 4.4/491=42, 3588/528=29, ~503=28...(13) 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 = 0.73: QB GLN 107 + H GLN 107 OK 73 73 100 100 2.2-2.8 3.2=100 HB2 PRO 126 - H GLN 107 far 0 97 0 - 10.0-25.7 Violated in 0 structures by 0.00 A. Peak 1234 from n15no.peaks (1.98, 7.46, 118.05 ppm; 3.28 A): 0 out of 5 assignments used, quality = 0.00: HB VAL 104 + H GLN 107 far 0 97 0 - 5.3-5.9 HB2 ARG 103 + H GLN 107 far 0 83 0 - 5.8-7.4 HB2 PRO 109 + H GLN 107 far 0 92 0 - 6.6-7.0 HG LEU 93 + H GLN 107 far 0 81 0 - 8.3-10.2 HB3 GLN 101 + H GLN 107 far 0 71 0 - 9.0-9.8 Violated in 20 structures by 1.87 A. Peak 1235 from n15no.peaks (0.90, 7.46, 118.05 ppm; 4.21 A increased from 3.96 A): 1 out of 5 assignments used, quality = 0.67: QQG VAL 104 + H GLN 107 OK 67 68 100 98 3.7-4.1 2.3/528=71, 3.6/509=43, 5.2/490=38, 3609/2.5=27...(13) QD2 LEU 118 - H GLN 107 far 0 89 0 - 5.1-5.5 QD1 LEU 122 - H GLN 107 far 0 60 0 - 5.8-6.8 QG2 ILE 100 - H GLN 107 far 0 100 0 - 7.0-7.6 QD1 ILE 100 - H GLN 107 far 0 87 0 - 8.5-9.1 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 2.2-2.6 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: HB2 PRO 126 + HE21 GLN 107 far 0 87 0 - 7.0-22.3 QG GLU 99 + HE21 GLN 107 far 0 99 0 - 9.2-10.6 QG GLU 125 + HE21 GLN 107 far 0 68 0 - 9.4-17.9 Violated in 20 structures by 5.60 A. Peak 1238 from n15no.peaks (1.98, 7.49, 112.33 ppm; 4.74 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 99 4.0-4.7 3.0/489=72, ~488=50, 1.9/1240=46, ~3588=42...(12) HB2 ARG 103 - HE21 GLN 107 far 2 83 3 - 3.8-6.3 HB2 PRO 109 - HE21 GLN 107 far 0 92 0 - 5.4-6.7 HB3 PRO 126 - HE21 GLN 107 far 0 99 0 - 7.0-21.7 HG LEU 93 - HE21 GLN 107 far 0 81 0 - 8.7-9.8 QB ARG 123 - HE21 GLN 107 far 0 100 0 - 8.8-10.9 HB3 GLN 101 - HE21 GLN 107 far 0 71 0 - 9.2-10.3 Violated in 0 structures by 0.00 A. Peak 1239 from n15no.peaks (1.46, 7.49, 112.33 ppm; 4.93 A): 1 out of 2 assignments used, quality = 0.97: HB3 LEU 118 + HE21 GLN 107 OK 97 97 100 100 2.7-4.6 3.1/3915=69, ~1244=59, 3586/489=53, ~3934=50...(10) QB ALA 102 - HE21 GLN 107 far 0 97 0 - 7.0-8.4 Violated in 0 structures by 0.00 A. Peak 1240 from n15no.peaks (0.90, 7.49, 112.33 ppm; 4.01 A increased from 3.77 A): 2 out of 6 assignments used, quality = 0.89: QD2 LEU 118 + HE21 GLN 107 OK 66 89 75 100 3.0-4.5 3934/2.3=61, 3915=54, ~1244=51, 3.1/1239=43...(14) QQG VAL 104 + HE21 GLN 107 OK 66 68 98 99 3.2-4.0 2.3/489=61, 1.9/1238=55, ~488=42, ~3588=34...(16) QD1 LEU 122 - HE21 GLN 107 lone 0 60 50 0 3.4-4.9 QG2 ILE 100 - HE21 GLN 107 far 0 100 0 - 5.4-6.3 QD1 ILE 100 - HE21 GLN 107 far 0 87 0 - 6.6-7.4 HB3 LEU 96 - HE21 GLN 107 far 0 78 0 - 9.5-10.2 Violated in 0 structures by 0.00 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: HB2 PRO 126 + HE22 GLN 107 far 0 87 0 - 7.1-22.4 QG GLU 99 + HE22 GLN 107 far 0 99 0 - 8.1-9.8 QG GLU 125 + HE22 GLN 107 far 0 68 0 - 8.7-17.0 Violated in 20 structures by 4.38 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 2.8-3.4 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): 2 out of 7 assignments used, quality = 0.97: HB VAL 104 + HE22 GLN 107 OK 92 97 95 100 4.2-5.0 1238/1.7=89, 3.0/488=79, ~489=59, 4.4/512=49...(11) HB2 ARG 103 + HE22 GLN 107 OK 63 83 95 81 4.0-5.2 5.8/488=46, 6.3/512=34, ~507=25, 4.8/3579=17 HB2 PRO 109 - HE22 GLN 107 far 0 92 0 - 6.7-8.0 HB3 PRO 126 - HE22 GLN 107 far 0 99 0 - 6.9-21.7 QB ARG 123 - HE22 GLN 107 far 0 100 0 - 8.4-9.8 HG LEU 93 - HE22 GLN 107 far 0 81 0 - 9.0-10.8 HB3 GLN 101 - HE22 GLN 107 far 0 71 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 1244 from n15no.peaks (0.90, 6.90, 112.33 ppm; 3.85 A): 1 out of 5 assignments used, quality = 0.62: QD1 LEU 118 + HE22 GLN 107 OK 62 63 100 98 2.6-3.8 2.1/3914=40, ~3934=39, 3936/2.3=38, ~3915=37...(14) QD2 LEU 118 - HE22 GLN 107 far 0 97 0 - 4.3-5.4 QG2 ILE 100 - HE22 GLN 107 far 0 100 0 - 5.2-5.8 QD1 ILE 100 - HE22 GLN 107 far 0 73 0 - 6.0-6.7 HB3 LEU 96 - HE22 GLN 107 far 0 90 0 - 9.5-10.1 Violated in 1 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 1.9-4.6 4.4=100 QG GLN 105 - H ARG 108 far 0 71 0 - 5.3-5.8 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; 5.50 A increased from 4.89 A): 1 out of 3 assignments used, quality = 0.83: HG2 PRO 109 + H ARG 108 OK 83 83 100 100 4.8-5.4 2.3/501=98, 6.7=54, 1254/7.1=35, 3405/1251=15...(6) HB2 LEU 118 - H ARG 108 far 0 100 0 - 6.6-7.1 QB GLU 114 - H ARG 108 far 0 96 0 - 6.9-7.2 Violated in 0 structures by 0.00 A. Peak 1248 from n15no.peaks (1.92, 8.02, 116.42 ppm; 4.04 A): 0 out of 3 assignments used, quality = 0.00: HB3 ARG 103 + H ARG 108 far 0 100 0 - 7.0-8.9 HG LEU 118 + H ARG 108 far 0 93 0 - 7.0-7.5 HB2 LEU 93 + H ARG 108 far 0 97 0 - 8.9-10.0 Violated in 20 structures by 2.50 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 2.9-4.0 3.9=100 HG3 PRO 109 - H ARG 108 far 0 63 0 - 4.9-5.7 Violated in 0 structures by 0.00 A. Peak 1250 from n15no.peaks (1.58, 8.02, 116.42 ppm; 3.79 A): 0 out of 0 assignments used, quality = 0.00: Peak 1251 from n15no.peaks (0.91, 8.02, 116.42 ppm; 4.84 A): 2 out of 4 assignments used, quality = 0.93: QD1 LEU 118 + H ARG 108 OK 79 81 100 98 4.0-4.4 3935/4.0=60, 3940/501=51, 3936/4.4=48, 1244/6.5=35...(10) QD2 LEU 118 + H ARG 108 OK 67 100 68 100 4.6-5.0 3933/4.0=66, 3934/4.4=62, 3939/501=59, 3915/6.5=32...(11) QD1 LEU 93 - H ARG 108 far 0 73 0 - 5.2-5.9 QG2 ILE 100 - H ARG 108 far 0 97 0 - 7.4-8.0 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 2 assignments used, quality = 0.68: HG2 GLU 114 + H GLY 110 OK 68 95 73 100 5.5-5.7 3868/537=76, 3867/3.6=72, 2.5/3861=64, 5.2/540=50...(7) QG GLN 105 - H GLY 110 far 0 76 0 - 7.4-8.5 Violated in 20 structures by 0.10 A. Peak 1253 from n15no.peaks (2.24, 8.92, 107.40 ppm; 4.58 A): 0 out of 3 assignments used, quality = 0.00: HG3 GLU 114 + H GLY 110 far 0 60 0 - 6.5-7.0 HB2 LEU 89 + H GLY 110 far 0 71 0 - 7.1-7.9 HG3 GLU 85 + H GLY 110 far 0 87 0 - 9.1-10.6 Violated in 20 structures by 1.75 A. Peak 1254 from n15no.peaks (2.11, 8.92, 107.40 ppm; 3.76 A): 1 out of 7 assignments used, quality = 0.86: HG2 PRO 109 + H GLY 110 OK 86 99 100 86 1.9-3.6 1.8/1256=47, 5.0=41, 1685/1692=25, 1260/537=17...(7) QB GLU 114 - H GLY 110 far 0 100 0 - 4.2-4.4 QG GLU 90 - H GLY 110 far 0 63 0 - 7.8-10.6 QB GLN 105 - H GLY 110 far 0 89 0 - 8.0-8.8 HB2 LEU 118 - H GLY 110 far 0 98 0 - 8.5-9.1 QB GLU 85 - H GLY 110 far 0 97 0 - 8.8-9.6 HB2 PRO 112 - H GLY 110 far 0 93 0 - 9.0-9.2 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 2.9-3.0 3.9=100 HB2 LEU 93 - H GLY 110 far 0 89 0 - 6.0-7.4 HG LEU 118 - H GLY 110 far 0 81 0 - 7.5-7.9 HB3 PRO 112 - H GLY 110 far 0 100 0 - 8.2-8.4 HB3 GLU 113 - H GLY 110 far 0 100 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 1256 from n15no.peaks (1.77, 8.92, 107.40 ppm; 4.80 A): 1 out of 2 assignments used, quality = 0.81: HG3 PRO 109 + H GLY 110 OK 81 81 100 100 1.9-3.6 1.8/1254=97, 5.0=86, 1262/537=67, 1682/1692=33...(9) HB2 ARG 108 - H GLY 110 far 15 99 15 - 4.8-6.0 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 6 assignments used, quality = 0.98: QD2 LEU 118 + H GLY 110 OK 95 100 95 100 5.0-5.5 3689/3.9=90, 3685/3.9=82, 1286/540=53, 3405/1254=53...(11) QD1 LEU 93 + H GLY 110 OK 70 73 100 96 3.3-4.0 3675/5.6=58, 3270/5.0=50, 3275/5.6=37, 1265/537=33...(7) QD1 LEU 118 - H GLY 110 far 4 81 5 - 5.3-5.8 QD2 LEU 86 - H GLY 110 far 0 81 0 - 8.7-10.2 QG1 VAL 88 - H GLY 110 far 0 100 0 - 8.8-9.4 QG2 ILE 100 - H GLY 110 far 0 97 0 - 9.0-9.7 Violated in 0 structures by 0.00 A. Peak 1258 from n15no.peaks (0.81, 8.92, 107.40 ppm; 4.84 A): 2 out of 2 assignments used, quality = 0.99: QD1 LEU 89 + H GLY 110 OK 98 99 100 99 3.7-4.6 3715/3.0=67, 3194/537=67, 3713/3.0=63, 3737/559=45...(6) QD2 LEU 93 + H GLY 110 OK 40 97 48 88 4.4-5.3 3266/5.0=53, 3276/5.6=41, 3293/540=30, 2.1/1257=28 Violated in 0 structures by 0.00 A. Peak 1259 from n15no.peaks (2.39, 7.45, 111.47 ppm; 4.18 A): 1 out of 3 assignments used, quality = 1.00: HG2 GLU 114 + H SER 111 OK 100 100 100 100 3.4-3.9 2.5/3857=79, 3868=76, 1.8/3863=54, 3869/563=46...(9) HG2 GLU 85 - H SER 111 far 0 100 0 - 9.1-10.1 QG GLN 105 - H SER 111 far 0 98 0 - 9.5-10.7 Violated in 0 structures by 0.00 A. Peak 1260 from n15no.peaks (2.11, 7.45, 111.47 ppm; 3.10 A): 2 out of 6 assignments used, quality = 0.99: QB GLU 114 + H SER 111 OK 98 100 100 98 2.5-2.8 3857=66, 2.5/1259=35, 1282/566=33, 3.4/563=27...(13) HG2 PRO 109 + H SER 111 OK 37 99 40 92 2.8-4.3 2.3/1261=43, 1254/537=36, 1.8/1262=32, 3.8/553=27...(11) QB GLU 85 - H SER 111 far 0 97 0 - 6.7-7.5 HB2 PRO 112 - H SER 111 far 0 93 0 - 7.1-7.2 QG GLU 90 - H SER 111 far 0 63 0 - 7.9-10.7 HB2 LEU 118 - H SER 111 far 0 98 0 - 8.8-9.3 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 2 assignments used, quality = 1.00: HB3 PRO 109 + H SER 111 OK 100 100 100 100 2.2-2.2 2.3/553=62, 2.3/1262=53, 3.9/537=53, 3700=47...(13) HB3 PRO 112 - H SER 111 far 0 78 0 - 6.5-6.7 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 2 assignments used, quality = 0.81: HG3 PRO 109 + H SER 111 OK 81 81 100 100 2.8-4.3 2.3/1261=84, 2.3/3702=62, 3.8/553=59, 1256/537=55...(12) HB2 ARG 108 - H SER 111 far 0 99 0 - 7.1-8.3 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 90 100 100 3.8-4.3 1284/566=74, 3686/1261=58, 5.0/3857=49, 1689/563=41...(16) HG LEU 62 - H SER 111 far 0 63 0 - 9.2-10.5 Violated in 0 structures by 0.00 A. Peak 1264 from n15no.peaks (0.79, 7.45, 111.47 ppm; 4.66 A increased from 3.73 A): 1 out of 2 assignments used, quality = 0.81: QD1 LEU 89 + H SER 111 OK 81 81 100 100 3.3-4.6 3194=81, 2.1/3199=77, 3737/2.9=75, 3715/3.5=57...(8) QD2 LEU 93 - H SER 111 far 0 100 0 - 5.1-5.9 Violated in 0 structures by 0.00 A. Peak 1265 from n15no.peaks (0.92, 7.45, 111.47 ppm; 5.19 A increased from 4.62 A): 2 out of 6 assignments used, quality = 0.97: QD2 LEU 118 + H SER 111 OK 82 100 83 100 5.0-5.4 3685/1261=76, 3880/3857=73, 3917/566=72, 3689/3702=69...(10) QD1 LEU 93 + H SER 111 OK 81 89 100 91 4.0-5.1 3270/1262=57, 3299/566=48, 1257/537=26, 3675/3707=26...(6) QD1 LEU 118 - H SER 111 far 0 93 0 - 6.0-6.4 QG1 VAL 88 - H SER 111 far 0 97 0 - 7.3-8.0 QD2 LEU 86 - H SER 111 far 0 63 0 - 7.6-9.0 QG2 ILE 100 - H SER 111 far 0 87 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 1266 from n15no.peaks (2.48, 8.93, 117.42 ppm; 3.81 A): 1 out of 3 assignments used, quality = 0.90: HG2 GLU 113 + H GLU 113 OK 90 92 98 100 2.7-3.7 3818=68, 3.0/1268=68, 1.8/3820=65, 3.0/1269=59...(21) HG2 GLN 59 - H GLU 113 far 0 78 0 - 8.1-10.0 QB GLU 90 - H GLU 113 far 0 98 0 - 9.7-10.3 Violated in 1 structures by 0.01 A. Peak 1267 from n15no.peaks (2.23, 8.93, 117.42 ppm; 4.31 A increased from 3.63 A): 1 out of 2 assignments used, quality = 1.00: HG3 GLU 113 + H GLU 113 OK 100 100 100 100 2.6-4.1 3820=100, 1.8/1266=88, 3.0/1268=81, 1431/2.9=79...(19) HG3 GLU 81 - H GLU 113 far 0 99 0 - 8.7-11.1 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 1 assignment used, quality = 0.64: HB2 GLU 113 + H GLU 113 OK 64 65 100 98 2.1-2.3 1.8/1269=55, 4.0=49, 3.0/1266=40, 3.0/3820=35...(17) 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 3.4-3.6 3827=91, 1.8/1268=87, 3.0/1266=54, 1280/535=49...(21) HB3 PRO 112 - H GLU 113 far 0 100 0 - 3.9-4.0 HB3 PRO 109 - H GLU 113 far 0 83 0 - 5.9-6.2 HB2 LEU 93 - H GLU 113 far 0 73 0 - 7.9-9.8 HG LEU 118 - H GLU 113 far 0 63 0 - 8.5-8.8 QB ALA 61 - H GLU 113 far 0 95 0 - 8.5-8.9 Violated in 0 structures by 0.00 A. Peak 1270 from n15no.peaks (1.39, 8.93, 117.42 ppm; 5.35 A increased from 4.76 A): 2 out of 3 assignments used, quality = 0.98: QB ALA 115 + H GLU 113 OK 97 97 100 100 5.0-5.3 3742/3.6=88, 2.9/564=81, 1689/535=73, 982/634=71...(17) HG LEU 62 + H GLU 113 OK 45 100 45 100 4.4-6.6 2.1/1275=87, 2.1/1274=80, ~3837=64, ~3836=61...(8) HB3 LEU 93 - H GLU 113 far 0 71 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 1271 from n15no.peaks (1.26, 8.93, 117.42 ppm; 5.02 A increased from 4.72 A): 1 out of 1 assignment used, quality = 0.97: QB ALA 116 + H GLU 113 OK 97 97 100 100 4.6-4.9 1663=96, 3842/2.9=92, 2.9/634=69, 1619/1274=60...(17) Violated in 0 structures by 0.00 A. Peak 1272 from n15no.peaks (0.88, 8.93, 117.42 ppm; 5.01 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 86 + H GLU 113 far 0 95 0 - 7.2-9.1 QQG VAL 104 + H GLU 113 far 0 100 0 - 7.6-8.2 Violated in 20 structures by 2.13 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 - 7.0-8.5 QD1 LEU 87 + H GLU 113 far 0 63 0 - 9.5-9.9 QD1 LEU 84 + H GLU 113 far 0 63 0 - 9.7-10.3 Violated in 20 structures by 2.20 A. Peak 1274 from n15no.peaks (0.49, 8.93, 117.42 ppm; 5.24 A increased from 4.66 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 62 + H GLU 113 OK 100 100 100 100 3.6-5.2 3837/2.9=89, 2307=87, 2.1/1275=85, 1619/1663=71...(18) Violated in 0 structures by 0.00 A. Peak 1275 from n15no.peaks (0.29, 8.93, 117.42 ppm; 4.84 A): 1 out of 1 assignment used, quality = 0.98: QD2 LEU 62 + H GLU 113 OK 98 98 100 100 3.2-4.0 2316=94, 2289/3.6=77, 3836/2.9=77, 2265/3.9=73...(18) 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 3.5-3.6 2.5/1277=77, 3869=68, 1.8/3864=68, 504/3.0=42...(13) HB2 PRO 58 - H GLU 114 far 0 85 0 - 7.9-8.3 QG GLN 107 - H GLU 114 far 0 68 0 - 8.1-10.4 HG2 GLU 85 - H GLU 114 far 0 78 0 - 9.4-9.9 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 7 assignments used, quality = 0.89: QB GLU 114 + H GLU 114 OK 89 90 100 98 2.2-2.4 3.4=62, 1282/534=42, 2.5/1276=40, 2.5/3864=37...(16) HB2 PRO 112 - H GLU 114 far 0 100 0 - 5.0-5.2 HG2 PRO 109 - H GLU 114 far 0 99 0 - 5.6-6.0 QB GLU 85 - H GLU 114 far 0 71 0 - 6.2-6.6 HB2 LEU 118 - H GLU 114 far 0 76 0 - 8.2-8.9 QB GLN 59 - H GLU 114 far 0 96 0 - 8.8-9.5 HB3 PRO 58 - H GLU 114 far 0 76 0 - 9.2-9.6 Violated in 0 structures by 0.00 A. Peak 1278 from n15no.peaks (0.90, 7.83, 120.84 ppm; 5.47 A increased from 4.61 A): 1 out of 6 assignments used, quality = 0.89: QD2 LEU 118 + H GLU 114 OK 89 89 100 100 4.9-5.2 3882/3.0=88, 3880/3.4=82, 1286/534=80, 3937/6.5=43 QG1 VAL 88 - H GLU 114 far 0 98 0 - 6.4-6.7 QQG VAL 104 - H GLU 114 far 0 68 0 - 6.5-7.0 QD2 LEU 86 - H GLU 114 far 0 99 0 - 8.4-10.2 QG2 ILE 100 - H GLU 114 far 0 100 0 - 9.4-10.2 QD1 LEU 122 - H GLU 114 far 0 60 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 1279 from n15no.peaks (0.76, 7.83, 120.84 ppm; 5.48 A increased from 4.61 A): 1 out of 2 assignments used, quality = 0.76: QD2 LEU 89 + H GLU 114 OK 76 76 100 100 4.6-5.2 1287/534=87, 1680/1689=77, 3744/3803=67, 3793/3807=51...(6) QD1 LEU 65 - H GLU 114 far 0 99 0 - 8.4-9.9 Violated in 0 structures by 0.00 A. Peak 1280 from n15no.peaks (1.91, 7.83, 120.84 ppm; 3.80 A increased from 3.38 A): 1 out of 7 assignments used, quality = 0.99: HB3 GLU 113 + H GLU 114 OK 99 100 100 99 2.9-3.7 1.8/3828=72, 3826=57, 1269/535=53, 3.0/3817=33...(13) HB3 PRO 109 - H GLU 114 far 0 65 0 - 4.0-4.2 HB3 PRO 112 - H GLU 114 far 0 100 0 - 5.7-5.9 HG LEU 118 - H GLU 114 far 0 81 0 - 6.6-6.9 HB2 LEU 93 - H GLU 114 far 0 89 0 - 7.8-9.8 QB ALA 61 - H GLU 114 far 0 83 0 - 9.3-9.8 HB3 GLU 81 - H GLU 114 far 0 68 0 - 9.6-11.9 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 2 assignments used, quality = 0.92: HG2 GLU 114 + H ALA 115 OK 92 92 100 100 4.5-4.8 2.5/1282=97, 3870=92, 1276/534=85, 1.8/3865=81...(13) HB2 PRO 58 - H ALA 115 far 0 96 0 - 6.9-7.4 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 6 assignments used, quality = 0.97: QB GLU 114 + H ALA 115 OK 97 98 100 99 2.3-2.5 3859=65, 1277/534=53, 3857/566=31, 2.5/3870=28...(16) HG2 PRO 109 - H ALA 115 far 2 100 3 - 3.2-3.9 HB2 PRO 112 - H ALA 115 far 0 99 0 - 5.5-6.0 HB2 LEU 118 - H ALA 115 far 0 90 0 - 6.6-7.0 QB GLU 85 - H ALA 115 far 0 87 0 - 7.7-8.2 QB GLN 59 - H ALA 115 far 0 100 0 - 9.3-10.0 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 2.6-3.0 1.8/3704=63, 1683/2.9=53, 3701=43, 3685/1286=35...(16) HB3 GLU 113 - H ALA 115 far 0 85 0 - 5.4-5.9 HB3 PRO 112 - H ALA 115 far 0 98 0 - 5.7-6.2 HG LEU 96 - H ALA 115 far 0 71 0 - 8.2-9.0 QB ALA 61 - H ALA 115 far 0 99 0 - 8.7-9.3 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 2 assignments used, quality = 0.90: QB ALA 115 + H ALA 115 OK 90 90 100 99 2.0-2.2 2.9=90, 1691/565=31, 1683/1283=26, 1680/1287=20...(17) HG LEU 62 - H ALA 115 far 0 63 0 - 6.6-7.9 Violated in 0 structures by 0.00 A. Peak 1285 from n15no.peaks (1.26, 7.95, 121.30 ppm; 4.48 A increased from 3.77 A): 1 out of 1 assignment used, quality = 0.89: QB ALA 116 + H ALA 115 OK 89 89 100 100 4.3-4.4 2.9/565=86, 4.6/1284=62, 3842/567=53, 5.7=48...(20) Violated in 0 structures by 0.00 A. Peak 1286 from n15no.peaks (0.91, 7.95, 121.30 ppm; 4.08 A): 1 out of 7 assignments used, quality = 1.00: QD2 LEU 118 + H ALA 115 OK 100 100 100 100 3.2-3.6 3917=98, 3937/2.9=65, 3689/3704=64, 3685/1283=57...(16) QD1 LEU 118 - H ALA 115 far 0 81 0 - 4.4-4.7 QD1 LEU 93 - H ALA 115 far 0 73 0 - 4.5-5.5 QG1 VAL 88 - H ALA 115 far 0 100 0 - 6.7-7.0 QG2 ILE 100 - H ALA 115 far 0 97 0 - 7.4-8.1 QD2 LEU 86 - H ALA 115 far 0 81 0 - 9.5-10.9 HB3 LEU 96 - H ALA 115 far 0 98 0 - 10.0-10.7 Violated in 0 structures by 0.00 A. Peak 1287 from n15no.peaks (0.76, 7.95, 121.30 ppm; 4.39 A increased from 3.70 A): 1 out of 2 assignments used, quality = 0.74: QD2 LEU 89 + H ALA 115 OK 74 76 100 97 3.8-4.3 1680/2.9=80, 3744/3804=57, 1279/534=45, 3199/566=37 QD1 LEU 65 - H ALA 115 far 0 99 0 - 8.1-9.5 Violated in 0 structures by 0.00 A. Peak 1288 from n15no.peaks (0.49, 7.95, 121.30 ppm; 5.50 A increased from 4.79 A): 1 out of 1 assignment used, quality = 0.60: QD1 LEU 62 + H ALA 115 OK 60 100 60 100 5.0-5.7 978/565=82, 1619/1285=75, 3837/567=70, 3745/3804=64...(12) Violated in 11 structures by 0.08 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 73 100 100 5.1-5.4 ~3899=72, ~1485=71, 3900/2.9=69, ~1487=58...(6) QB TYR 52 - H ALA 117 far 0 100 0 - 9.6-10.3 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 2 assignments used, quality = 0.98: HB2 PRO 58 + H ALA 117 OK 98 100 100 99 4.9-5.2 2132/1294=83, 2136/3.6=75, 2172/631=31, 2133/1298=31...(6) HG2 GLU 114 - H ALA 117 far 0 99 0 - 6.8-7.0 Violated in 1 structures by 0.00 A. Peak 1291 from n15no.peaks (2.24, 7.76, 120.22 ppm; 4.41 A): 0 out of 4 assignments used, quality = 0.00: HB VAL 119 + H ALA 117 far 0 60 0 - 4.7-6.7 HG2 PRO 58 + H ALA 117 far 0 83 0 - 5.3-5.9 HG3 GLU 114 + H ALA 117 far 0 60 0 - 5.8-6.1 HG3 GLU 113 + H ALA 117 far 0 89 0 - 6.3-7.7 Violated in 13 structures by 0.33 A. Peak 1292 from n15no.peaks (2.12, 7.76, 120.22 ppm; 4.83 A increased from 4.06 A): 1 out of 5 assignments used, quality = 0.96: QB GLU 114 + H ALA 117 OK 96 96 100 100 4.5-4.7 2.5/577=90, 3860/533=57, 3880/1297=55, ~2062=51...(9) HB2 LEU 118 - H ALA 117 far 0 100 0 - 5.4-5.6 HG2 PRO 109 - H ALA 117 far 0 83 0 - 5.9-7.6 QB GLN 59 - H ALA 117 far 0 90 0 - 7.0-7.6 HB2 PRO 112 - H ALA 117 far 0 63 0 - 7.6-8.0 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 7 assignments used, quality = 0.98: HG LEU 118 + H ALA 117 OK 98 99 100 99 3.5-3.6 3912/574=77, 2.1/1297=70, 974/533=37, 528/6.3=29...(10) HB3 GLU 113 - H ALA 117 far 0 98 0 - 5.3-5.7 HG LEU 122 - H ALA 117 far 0 99 0 - 8.1-8.6 HB3 PRO 112 - H ALA 117 far 0 85 0 - 8.5-9.0 HB2 LEU 93 - H ALA 117 far 0 100 0 - 8.8-11.1 HB3 GLU 125 - H ALA 117 far 0 99 0 - 9.4-17.6 HB3 ARG 103 - H ALA 117 far 0 97 0 - 9.9-12.8 Violated in 0 structures by 0.00 A. Peak 1294 from n15no.peaks (1.25, 7.76, 120.22 ppm; 3.11 A): 1 out of 1 assignment used, quality = 0.99: QB ALA 116 + H ALA 117 OK 99 100 100 100 2.8-2.9 1659=90, 1662/533=50, 1624/2.9=36, 4.7/1695=28...(16) 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 2 assignments used, quality = 1.00: QB ALA 115 + H ALA 117 OK 100 100 100 100 4.4-4.5 982/533=85, 4.6/1294=63, 5.0/577=52, 6.1=45...(10) HG LEU 62 - H ALA 117 far 0 99 0 - 6.3-8.0 Violated in 0 structures by 0.00 A. Peak 1296 from n15no.peaks (1.52, 7.76, 120.22 ppm; 2.67 A): 1 out of 1 assignment used, quality = 1.00: QB ALA 117 + H ALA 117 OK 100 100 100 100 2.0-2.2 1695=100, 1694/574=42, 2062/577=23, 1693/533=21...(10) 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 5 assignments used, quality = 0.96: QD2 LEU 118 + H ALA 117 OK 96 97 100 100 3.4-3.8 1305/574=83, 2.1/1293=76, 5.6/1695=45, 3880/1292=42...(11) QD1 LEU 118 - H ALA 117 far 0 63 0 - 4.8-5.0 QG2 ILE 100 - H ALA 117 far 0 100 0 - 6.8-7.8 QD1 ILE 100 - H ALA 117 far 0 73 0 - 7.8-8.8 QG1 VAL 88 - H ALA 117 far 0 100 0 - 8.3-8.9 Violated in 0 structures by 0.00 A. Peak 1298 from n15no.peaks (1.12, 7.76, 120.22 ppm; 5.12 A increased from 4.55 A): 1 out of 1 assignment used, quality = 0.64: QG1 VAL 119 + H ALA 117 OK 64 65 100 98 3.6-5.0 3959/3.6=47, 6.6/574=44, 6.3/1297=41, 6.9/1296=40...(11) Violated in 0 structures by 0.00 A. Peak 1299 from n15no.peaks (0.49, 7.76, 120.22 ppm; 5.50 A increased from 5.09 A): 1 out of 1 assignment used, quality = 0.97: QD1 LEU 62 + H ALA 117 OK 97 100 98 100 4.9-5.6 1619/1294=98, 978/533=83, 3885/3.6=75, 3837/575=47...(6) Violated in 9 structures by 0.03 A. Peak 1300 from n15no.peaks (1.96, 7.80, 119.44 ppm; 2.92 A): 2 out of 13 assignments used, quality = 0.97: QB ARG 123 + H ARG 123 OK 93 96 100 97 2.0-2.8 3.4=65, 2.5/1301=37, 2.5/3563=27, 2.2/612=25...(13) HG LEU 122 + H ARG 123 OK 52 65 88 90 1.9-3.1 2.1/1302=43, 3.0/1884=24, 4.3/3985=24, 3.0/1881=23...(12) HG LEU 118 - H LEU 118 poor 19 24 100 78 1.8-1.9 528/2.9=23, 5.0=20, 2.1/3916=19, 2.1/3921=17...(10) HB3 GLU 125 - H ARG 123 far 0 68 0 - 3.4-9.5 HB3 PRO 126 - H ARG 123 far 0 83 0 - 4.7-12.9 HB2 PRO 109 - H LEU 118 far 0 22 0 - 4.9-5.2 HB VAL 104 - H LEU 118 far 0 46 0 - 6.1-6.8 HG LEU 122 - H LEU 118 far 0 24 0 - 6.3-6.9 HB3 PRO 126 - H LEU 118 far 0 33 0 - 7.2-19.4 HG LEU 118 - H ARG 123 far 0 65 0 - 7.6-8.2 QB ARG 123 - H LEU 118 far 0 41 0 - 7.9-8.7 HB VAL 104 - H ARG 123 far 0 100 0 - 8.4-9.7 HB3 GLU 125 - H LEU 118 far 0 26 0 - 9.2-16.8 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): 1 out of 10 assignments used, quality = 1.00: HG2 ARG 123 + H ARG 123 OK 100 100 100 100 2.2-3.8 3565=84, 1231/2.9=58, 1.8/3563=58, 2.5/612=48...(13) HB2 LEU 122 - H ARG 123 far 11 73 15 - 3.8-4.3 HB3 ARG 124 - H ARG 123 far 2 71 3 - 3.8-6.8 HG2 ARG 103 - H ARG 123 far 0 98 0 - 6.1-7.8 HB2 LEU 122 - H LEU 118 far 0 28 0 - 6.2-7.1 HB ILE 100 - H ARG 123 far 0 98 0 - 7.9-9.5 HG2 ARG 123 - H LEU 118 far 0 46 0 - 8.1-9.9 HG2 ARG 103 - H LEU 118 far 0 43 0 - 8.3-10.4 HB ILE 100 - H LEU 118 far 0 43 0 - 9.5-10.6 HB3 ARG 124 - H LEU 118 far 0 27 0 - 9.8-14.1 Violated in 1 structures by 0.00 A. Peak 1302 from n15no.peaks (0.88, 7.80, 119.44 ppm; 3.65 A): 1 out of 10 assignments used, quality = 0.98: QD2 LEU 122 + H ARG 123 OK 98 98 100 99 2.6-3.6 934/2.9=62, 564/3.6=49, 3991/593=44, 3.1/1884=40...(14) QD1 LEU 122 - H ARG 123 far 10 99 10 - 3.7-4.6 QD1 ILE 100 - H ARG 123 far 0 100 0 - 3.8-5.0 QD1 LEU 122 - H LEU 118 far 0 44 0 - 4.8-5.4 QQG VAL 104 - H LEU 118 far 0 46 0 - 5.2-5.5 QG2 ILE 100 - H ARG 123 far 0 76 0 - 5.3-6.5 QG2 ILE 100 - H LEU 118 far 0 29 0 - 6.0-6.9 QD1 ILE 100 - H LEU 118 far 0 46 0 - 6.9-7.7 QD2 LEU 122 - H LEU 118 far 0 43 0 - 7.0-7.6 QQG VAL 104 - H ARG 123 far 0 100 0 - 7.6-8.7 Violated in 1 structures by 0.00 A. Peak 1303 from n15no.peaks (2.12, 7.83, 119.62 ppm; 3.41 A): 1 out of 7 assignments used, quality = 0.99: HB2 LEU 118 + H LEU 118 OK 99 100 100 99 2.9-3.0 3.9=66, 3.1/1305=52, 3.0/3912=49, 3.1/3921=47...(11) QB GLU 114 - H LEU 118 far 0 100 0 - 4.6-5.1 HG2 PRO 109 - H LEU 118 far 0 95 0 - 5.4-7.3 HB2 LEU 118 - H ARG 123 far 0 46 0 - 7.5-8.0 HG3 PRO 97 - H ARG 123 far 0 34 0 - 8.6-10.2 QB GLN 59 - H LEU 118 far 0 98 0 - 8.9-9.5 HB2 PRO 112 - H LEU 118 far 0 81 0 - 9.8-10.2 Violated in 0 structures by 0.00 A. Peak 1304 from n15no.peaks (1.52, 7.83, 119.62 ppm; 3.17 A): 1 out of 2 assignments used, quality = 0.99: QB ALA 117 + H LEU 118 OK 99 100 100 100 2.3-2.5 1694=97, 1695/574=65, 5.5/1303=19, 5.6/1305=18...(9) QB ALA 117 - H ARG 123 far 0 46 0 - 7.6-7.9 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 7 assignments used, quality = 1.00: QD2 LEU 118 + H LEU 118 OK 100 100 100 100 1.9-2.4 3916=85, 2.1/3921=57, 2.1/3912=57, 3.1/1303=50...(11) QD1 LEU 118 - H LEU 118 far 0 81 0 - 3.5-3.6 QG2 ILE 100 - H ARG 123 far 0 42 0 - 5.3-6.5 QG2 ILE 100 - H LEU 118 far 0 97 0 - 6.0-6.9 QD1 LEU 118 - H ARG 123 far 0 32 0 - 6.5-7.5 QD1 LEU 93 - H LEU 118 far 0 73 0 - 7.4-8.3 QD2 LEU 118 - H ARG 123 far 0 46 0 - 7.9-8.4 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 - 8.9-9.4 HB3 PHE 92 + H VAL 119 far 0 57 0 - 9.5-10.1 Violated in 20 structures by 3.04 A. Peak 1307 from n15no.peaks (2.77, 7.90, 119.43 ppm; 4.27 A): 0 out of 1 assignment used, quality = 0.00: QB TYR 52 + H VAL 119 far 0 97 0 - 8.2-8.9 Violated in 20 structures by 4.49 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 - 6.2-7.2 HG3 GLN 59 + H VAL 119 far 0 100 0 - 7.9-8.7 HG2 GLU 113 + H VAL 119 far 0 96 0 - 9.7-11.3 Violated in 20 structures by 2.13 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 2.3-3.6 3967=90, 2.1/1312=86, 2.1/3979=66, 3968/599=46...(13) HG2 PRO 58 - H VAL 119 far 0 99 0 - 4.7-5.2 QG GLU 54 - H VAL 119 far 0 97 0 - 7.7-8.4 HG2 PRO 97 - H VAL 119 far 0 57 0 - 8.7-9.8 HG3 GLU 114 - H VAL 119 far 0 90 0 - 8.9-9.3 HG3 GLU 113 - H VAL 119 far 0 57 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 1310 from n15no.peaks (2.15, 7.90, 119.43 ppm; 4.24 A increased from 3.39 A): 1 out of 1 assignment used, quality = 0.71: HB2 LEU 118 + H VAL 119 OK 71 71 100 100 4.0-4.1 1.8/1311=92, 4.6=79, 3.1/1313=76, 3.9/531=69...(12) Violated in 0 structures by 0.00 A. Peak 1311 from n15no.peaks (1.49, 7.90, 119.43 ppm; 3.50 A): 1 out of 1 assignment used, quality = 0.72: HB3 LEU 118 + H VAL 119 OK 72 73 100 98 3.0-3.5 3.1/1313=56, 1.8/1310=52, 3.9/531=48, 4.6=45...(11) Violated in 0 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 1.8-2.6 3969=98, 2.1/3967=47, 3958/3.0=46, 2.1/3979=42...(17) Violated in 0 structures by 0.00 A. Peak 1313 from n15no.peaks (0.92, 7.90, 119.43 ppm; 3.28 A): 1 out of 6 assignments used, quality = 0.94: QD1 LEU 118 + H VAL 119 OK 94 99 100 95 2.6-3.2 3.1/1311=46, 3921/531=45, 3.1/1310=35, 4.9=30...(12) QD2 LEU 118 - H VAL 119 far 0 97 0 - 3.7-3.9 QG2 ILE 100 - H VAL 119 far 0 71 0 - 3.8-4.9 QD1 LEU 93 - H VAL 119 far 0 97 0 - 7.1-8.0 HB3 LEU 96 - H VAL 119 far 0 100 0 - 7.7-8.6 QG1 VAL 88 - H VAL 119 far 0 87 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 1314 from n15no.peaks (0.55, 7.90, 119.43 ppm; 5.35 A increased from 4.75 A): 1 out of 1 assignment used, quality = 0.93: QD1 LEU 96 + H VAL 119 OK 93 93 100 100 4.5-5.3 3319/1312=90, 1754/3979=79, 3947/3.0=75, 2.1/1315=75...(7) Violated in 0 structures by 0.00 A. Peak 1315 from n15no.peaks (-0.08, 7.90, 119.43 ppm; 5.50 A increased from 5.05 A): 1 out of 1 assignment used, quality = 0.47: QD2 LEU 96 + H VAL 119 OK 47 99 48 100 5.0-5.7 3351=98, 3949/1312=95, 1753/3979=84, 2.1/1314=82...(8) Violated in 19 structures by 0.13 A. Peak 1316 from n15no.peaks (2.76, 7.97, 105.36 ppm; 3.61 A): 0 out of 0 assignments used, quality = 0.00: Peak 1317 from n15no.peaks (2.27, 7.97, 105.36 ppm; 5.28 A increased from 4.45 A): 2 out of 3 assignments used, quality = 0.98: HG2 PRO 58 + H GLY 121 OK 96 99 100 97 4.8-5.2 1489/1495=73, 1486/1493=67, 805/597=61, 1755/6.6=23 HB VAL 119 + H GLY 121 OK 40 100 40 100 4.8-5.7 3968/597=83, 3.0/621=80, 2.1/1321=73, 6.2/619=48...(11) QG GLU 54 - H GLY 121 far 0 100 0 - 7.8-8.6 Violated in 0 structures by 0.00 A. Peak 1318 from n15no.peaks (1.93, 7.97, 105.36 ppm; 4.56 A increased from 4.29 A): 1 out of 4 assignments used, quality = 1.00: HG LEU 122 + H GLY 121 OK 100 100 100 100 4.1-4.4 1324/592=86, 2.1/1322=71, 3607/2.5=63, 3.0/1319=54...(12) HB3 GLU 125 - H GLY 121 far 0 100 0 - 4.9-12.4 HG LEU 118 - H GLY 121 far 0 100 0 - 5.4-5.6 HB3 ARG 103 - H GLY 121 far 0 87 0 - 8.1-10.3 Violated in 0 structures by 0.00 A. Peak 1319 from n15no.peaks (1.86, 7.97, 105.36 ppm; 5.14 A increased from 4.33 A): 1 out of 2 assignments used, quality = 0.89: HB2 LEU 122 + H GLY 121 OK 89 89 100 100 4.6-5.1 1326/592=96, 1885=85, 3.0/1318=78, 3.1/1322=74...(10) HG LEU 96 - H GLY 121 far 0 98 0 - 9.7-11.3 Violated in 1 structures by 0.00 A. Peak 1320 from n15no.peaks (1.52, 7.97, 105.36 ppm; 5.05 A increased from 4.75 A): 1 out of 1 assignment used, quality = 0.99: QB ALA 117 + H GLY 121 OK 99 100 100 99 4.5-4.8 4.6/619=65, 1487/1493=58, 1490/1495=56, 5.5/3909=37...(9) Violated in 0 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 = 0.83: QG1 VAL 119 + H GLY 121 OK 83 83 100 100 4.1-5.5 4.3/597=85, 3.2/621=82, 6.6=57, 6.1/619=54...(13) Violated in 3 structures by 0.00 A. Peak 1322 from n15no.peaks (0.89, 7.97, 105.36 ppm; 4.70 A increased from 4.18 A): 1 out of 6 assignments used, quality = 0.78: QD1 LEU 122 + H GLY 121 OK 78 78 100 100 4.3-4.7 2.1/1318=78, 1329/592=72, 3.1/1319=56, 4006/621=49...(13) QD2 LEU 122 - H GLY 121 far 0 76 0 - 5.4-5.7 QD1 ILE 100 - H GLY 121 far 0 97 0 - 5.7-6.5 QD2 LEU 118 - H GLY 121 far 0 73 0 - 5.7-6.0 QG2 ILE 100 - H GLY 121 far 0 98 0 - 6.3-6.9 QQG VAL 104 - H GLY 121 far 0 85 0 - 7.5-7.8 Violated in 2 structures by 0.00 A. Peak 1323 from n15no.peaks (2.73, 7.64, 120.60 ppm; 5.45 A increased from 4.85 A): 1 out of 1 assignment used, quality = 0.94: HB3 ASP 120 + H LEU 122 OK 94 95 100 100 5.1-5.5 1493/592=86, 3.0/614=77, 1494/594=76, 6.0/616=53...(9) Violated in 2 structures by 0.00 A. Peak 1324 from n15no.peaks (1.93, 7.64, 120.60 ppm; 2.88 A): 1 out of 4 assignments used, quality = 0.98: HG LEU 122 + H LEU 122 OK 98 99 100 99 2.2-2.6 2.1/1329=50, 3.0/1326=45, 3988=42, 3.0/1327=35...(13) HB3 GLU 125 - H LEU 122 far 0 99 0 - 4.7-12.1 HG LEU 118 - H LEU 122 far 0 99 0 - 5.9-6.2 HB3 ARG 103 - H LEU 122 far 0 97 0 - 6.0-8.3 Violated in 0 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 2.3-2.5 1.8/1327=47, 3.0/1324=46, 3986=44, 4014/1329=44...(15) HG LEU 96 - H LEU 122 far 0 98 0 - 9.3-11.4 Violated in 0 structures by 0.00 A. Peak 1327 from n15no.peaks (1.58, 7.64, 120.60 ppm; 3.61 A increased from 3.20 A): 1 out of 2 assignments used, quality = 0.98: HB3 LEU 122 + H LEU 122 OK 98 98 100 100 3.5-3.6 1.8/1326=90, 3987=72, 3.0/1324=68, 4013/1329=59...(16) HG12 ILE 100 - H LEU 122 far 0 100 0 - 7.9-8.6 Violated in 2 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 5.2-5.4 3958/616=91, 2.1/3978=82, 807/594=71, 6.6/592=50...(9) Violated in 0 structures by 0.00 A. Peak 1329 from n15no.peaks (0.88, 7.64, 120.60 ppm; 3.30 A increased from 3.10 A): 1 out of 5 assignments used, quality = 0.99: QD1 LEU 122 + H LEU 122 OK 99 99 100 100 3.0-3.2 3995=89, 2.1/1324=75, 4014/1326=64, 2.1/3991=45...(19) QD2 LEU 122 - H LEU 122 far 0 98 0 - 3.7-3.9 QD1 ILE 100 - H LEU 122 far 0 100 0 - 4.9-5.4 QG2 ILE 100 - H LEU 122 far 0 76 0 - 5.7-6.1 QQG VAL 104 - H LEU 122 far 0 100 0 - 7.0-7.5 Violated in 0 structures by 0.00 A. Peak 1330 from n15no.peaks (4.75, 8.00, 120.99 ppm; 3.89 A): 0 out of 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 = 0.83: QG GLU 125 + H GLU 125 OK 83 96 88 99 1.9-4.2 4.4=89, 2.5/1334=83, 6.4/605=26, 7.1/589=20 HB2 PRO 126 - H GLU 125 far 0 100 0 - 5.7-7.7 QG GLU 99 - H GLU 125 far 0 78 0 - 7.8-12.3 Violated in 2 structures by 0.00 A. Peak 1333 from n15no.peaks (2.06, 8.25, 123.25 ppm; 3.96 A): 1 out of 4 assignments used, quality = 1.00: HB2 GLU 125 + H GLU 125 OK 100 100 100 100 2.5-4.0 3.8=100 QG PRO 126 - H GLU 125 far 0 100 0 - 4.4-6.2 QB GLU 99 - H GLU 125 far 0 87 0 - 9.1-13.3 HB3 PRO 58 - H GLU 125 far 0 97 0 - 9.8-13.9 Violated in 4 structures by 0.01 A. Peak 1334 from n15no.peaks (1.93, 8.25, 123.25 ppm; 3.39 A): 1 out of 3 assignments used, quality = 0.86: HB3 GLU 125 + H GLU 125 OK 86 99 100 87 2.1-3.4 3.8=69, 2.5/1332=43, 5.8/605=19, 7.5/589=9 HG LEU 122 - H GLU 125 far 0 99 0 - 5.5-9.2 HB3 ARG 103 - H GLU 125 far 0 97 0 - 8.9-14.4 Violated in 2 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 2.6-4.5 4.5=100 Violated in 0 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 4 assignments used, quality = 0.71: HB3 ARG 124 + H GLU 125 OK 71 71 100 100 2.5-4.6 4.4=100 HG2 ARG 123 - H GLU 125 far 7 100 8 - 3.4-8.2 HB2 LEU 122 - H GLU 125 far 0 73 0 - 5.5-10.7 HG2 ARG 103 - H GLU 125 far 0 98 0 - 7.4-13.1 Violated in 0 structures by 0.00 A. Peak 1337 from n15no.peaks (1.93, 8.00, 120.99 ppm; 3.78 A): 0 out of 4 assignments used, quality = 0.00: HB3 GLU 125 + H ARG 124 far 0 99 0 - 4.1-5.9 HG LEU 122 + H ARG 124 far 0 99 0 - 4.4-6.5 HB3 ARG 103 + H ARG 124 far 0 97 0 - 8.7-11.1 HG LEU 118 + H ARG 124 far 0 99 0 - 9.4-12.4 Violated in 20 structures by 0.75 A. Peak 1338 from n15no.peaks (1.81, 8.00, 120.99 ppm; 3.77 A increased from 3.55 A): 2 out of 3 assignments used, quality = 0.96: HB3 ARG 124 + H ARG 124 OK 94 96 100 99 2.4-3.7 4.0=83, 2.5/1339=55, 4.4/589=36, 4052/5.3=33...(9) HG2 ARG 123 + H ARG 124 OK 25 97 30 85 2.4-5.2 1231/3.6=48, 5.2=37, 4044/591=35, 7.4/1339=13...(6) HG2 ARG 103 - H ARG 124 far 0 78 0 - 7.9-10.0 Violated in 0 structures by 0.00 A. Peak 1339 from n15no.peaks (1.70, 8.00, 120.99 ppm; 4.20 A increased from 3.95 A): 1 out of 1 assignment used, quality = 0.80: QG ARG 124 + H ARG 124 OK 80 81 100 100 2.1-4.2 4.4=86, 573/2.9=62, 2.5/1338=60, 4.5/589=45...(9) Violated in 1 structures by 0.00 A. Peak 1340 from n15no.peaks (0.88, 8.00, 120.99 ppm; 5.10 A): 1 out of 5 assignments used, quality = 0.98: QD2 LEU 122 + H ARG 124 OK 98 98 100 100 3.7-5.1 934/3.6=86, 1302/609=70, 4039/4.0=47, 564/6.6=40...(9) QD1 ILE 100 - H ARG 124 far 0 100 0 - 5.5-6.3 QD1 LEU 122 - H ARG 124 far 0 99 0 - 5.6-7.3 QG2 ILE 100 - H ARG 124 far 0 76 0 - 7.5-8.5 QQG VAL 104 - H ARG 124 far 0 100 0 - 9.5-11.1 Violated in 3 structures by 0.01 A. Peak 1341 from n15no.peaks (-0.65, 7.34, 117.18 ppm; 4.94 A): 0 out of 1 assignment used, quality = 0.00: QD2 LEU 73 + H TRP 72 far 0 95 0 - 5.7-6.2 Violated in 20 structures by 1.18 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 = 0.89: QD2 LEU 93 + HE21 GLN 105 OK 89 90 100 98 3.9-5.0 2.1/1224=74, 1231/1.7=74, ~1230=64, 3295/6.6=30 QD1 LEU 89 - HE21 GLN 105 far 0 100 0 - 8.1-9.8 Violated in 0 structures by 0.00 A. Peak 1343 from n15no.peaks (1.78, 8.43, 123.79 ppm; 4.30 A): 1 out of 7 assignments used, quality = 0.70: HB3 GLU 53 + H GLU 54 OK 70 70 100 99 3.6-3.9 4.7=79, 3.0/721=76, 2095/4.5=48, ~2182=29...(8) HB2 LEU 45 - H ARG 44 far 0 83 0 - 4.4-5.1 HB3 GLU 41 - H ARG 44 far 0 83 0 - 4.9-5.6 QB ARG 48 - H ARG 44 far 0 99 0 - 6.3-7.8 HG3 ARG 123 - H GLU 54 far 0 55 0 - 6.5-8.9 HB3 ARG 124 - H GLU 54 far 0 55 0 - 9.0-14.0 QE MET 83 - H ARG 44 far 0 100 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 1344 from n15no.peaks (2.27, 8.43, 123.79 ppm; 3.94 A): 1 out of 7 assignments used, quality = 0.82: QG GLU 54 + H GLU 54 OK 82 82 100 100 1.9-2.1 2192=100, 101/3.0=73, 231/59=22, 2191/6.4=21...(7) HG2 PRO 97 - H GLU 54 far 0 63 0 - 5.6-8.2 HG2 PRO 40 - H ARG 44 far 0 100 0 - 6.0-6.5 HB VAL 119 - H GLU 54 far 0 81 0 - 7.0-9.3 HB2 PRO 38 - H ARG 44 far 0 100 0 - 7.5-9.5 HG2 PRO 58 - H GLU 54 far 0 81 0 - 8.0-8.5 HG3 GLU 67 - H ARG 44 far 0 97 0 - 9.5-12.5 Violated in 0 structures by 0.00 A. Peak 1345 from n15no.peaks (7.39, 9.93, 118.12 ppm; 4.68 A): 2 out of 3 assignments used, quality = 0.81: QE PHE 47 + HE ARG 48 OK 70 71 100 99 2.0-3.1 1982/2.5=68, 2.2/1346=65, ~1981=48, 1988/2.9=39...(7) HH2 TRP 72 + HE ARG 48 OK 37 100 48 78 3.4-5.2 134=75, 1988/2.9=13 HZ2 TRP 72 - HE ARG 48 far 0 60 0 - 5.2-7.2 Violated in 0 structures by 0.00 A. Peak 1346 from n15no.peaks (7.20, 9.93, 118.12 ppm; 5.12 A increased from 4.82 A): 1 out of 3 assignments used, quality = 0.72: HZ PHE 47 + HE ARG 48 OK 72 83 100 86 4.1-5.1 2.2/1345=55, ~1982=55, ~1988=33 HD1 TRP 72 - HE ARG 48 far 0 76 0 - 8.4-10.7 H LEU 86 - HE ARG 48 far 0 97 0 - 9.4-11.1 Violated in 5 structures by 0.00 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 2.9=100 QB ALA 95 - HE ARG 48 far 0 90 0 - 7.3-8.7 QB ALA 43 - HE ARG 48 far 0 85 0 - 7.5-9.9 HG LEU 45 - HE ARG 48 far 0 95 0 - 7.6-10.6 QG ARG 46 - HE ARG 48 far 0 85 0 - 7.9-11.2 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 2.3-4.4 4.2=100 HB2 LEU 45 - HE ARG 48 far 0 78 0 - 7.9-10.2 HB2 LEU 86 - HE ARG 48 far 0 95 0 - 7.9-9.9 QB LEU 84 - HE ARG 48 far 0 78 0 - 9.0-10.7 QE MET 83 - HE ARG 48 far 0 100 0 - 9.6-11.5 HB3 GLU 41 - HE ARG 48 far 0 87 0 - 9.7-12.4 Violated in 0 structures by 0.00 A. Peak 1350 from n15no.peaks (3.83, 9.93, 118.12 ppm; 5.30 A): 1 out of 1 assignment used, quality = 1.00: HA ARG 48 + HE ARG 48 OK 100 100 100 100 3.6-5.0 1173/2.5=96, 6.5=55, ~744=53, ~747=52...(6) 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 - 5.8-9.1 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 - 3.9-9.5 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 - 5.2-10.2 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 63 65 100 96 2.8-4.1 1629/1631=72, 3.8/51=67, 695/740=52, ~227=13 HA ARG 44 - HA PRO 40 far 0 100 0 - 5.6-6.8 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 - 7.8-8.6 HG3 GLU 67 - HA PRO 40 far 0 95 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 12 from c13no.peaks (3.85, 4.69, 65.94 ppm; 4.40 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 40 + HA PRO 40 OK 100 100 100 100 3.6-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 13 from c13no.peaks (3.70, 4.69, 65.94 ppm; 5.42 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 40 + HA PRO 40 OK 100 100 100 100 3.6-4.1 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 HB2 PRO 38 - QB PRO 40 far 0 100 0 - 7.9-9.3 HG3 GLU 76 - QB PRO 40 far 0 89 0 - 8.6-11.8 Violated in 0 structures by 0.00 A. Peak 17 from c13no.peaks (3.85, 2.74, 32.29 ppm; 4.74 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 40 + QB PRO 40 OK 100 100 100 100 2.9-3.5 2.9=100 Violated in 0 structures by 0.00 A. Peak 18 from c13no.peaks (3.70, 2.74, 32.29 ppm; 5.00 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 40 + QB PRO 40 OK 100 100 100 100 2.9-3.5 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 3 assignments used, quality = 1.00: * HB2 GLU 41 + HA GLU 41 OK 100 100 100 100 2.4-2.6 3.0=100 HB3 PRO 38 - HA GLU 41 far 0 63 0 - 5.5-8.1 QG PRO 38 - HA GLU 41 far 0 99 0 - 6.9-8.5 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 3 assignments used, quality = 1.00: * HB3 GLU 41 + HA GLU 41 OK 100 100 100 100 2.3-2.5 3.0=100 QB ARG 48 - HA GLU 41 far 0 95 0 - 7.6-9.0 HG LEU 87 - HA GLU 41 far 0 95 0 - 9.5-10.5 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 2.0-3.8 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 2.4-2.6 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 - 9.3-10.9 Violated in 0 structures by 0.00 A. Peak 26 from c13no.peaks (2.32, 2.05, 29.39 ppm; 2.76 A increased from 2.59 A): 1 out of 1 assignment used, quality = 0.83: * HG2 GLU 41 + HB2 GLU 41 OK 83 100 95 87 2.4-2.7 3.0=81, 734/736=35 Violated in 2 structures by 0.01 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 2.3-2.5 3.0=100 HA SER 79 - HB3 ARG 74 far 0 70 0 - 9.4-10.3 Violated in 0 structures by 0.00 A. Peak 28 from c13no.peaks (2.05, 1.80, 29.39 ppm; 2.97 A): 1 out of 3 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 - 5.0-8.3 QG PRO 38 - HB3 GLU 41 far 0 99 0 - 6.5-8.7 Violated in 0 structures by 0.00 A. Peak 29 from c13no.peaks (1.80, 1.80, 29.39 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 41 + HB3 GLU 41 OK 100 100 - 100 HB3 ARG 74 + HB3 ARG 74 OK 93 93 - 100 Peak 30 from c13no.peaks (2.32, 1.80, 29.39 ppm; 3.40 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 41 + HB3 GLU 41 OK 100 100 100 100 2.8-3.0 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 HA3 GLY 39 - QB ALA 42 far 0 100 0 - 3.1-4.4 HA ALA 43 - QB ALA 42 far 0 96 0 - 3.7-3.9 HA LEU 68 - QB ALA 42 far 0 99 0 - 7.1-8.8 HA LEU 96 - QB ALA 102 far 0 64 0 - 8.8-9.0 Violated in 0 structures by 0.00 A. Peak 34 from c13no.peaks (1.44, 1.44, 18.36 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB ALA 42 + QB ALA 42 OK 100 100 - 100 QB ALA 102 + QB ALA 102 OK 66 66 - 100 Peak 35 from c13no.peaks (4.05, 4.05, 55.20 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ALA 43 + HA ALA 43 OK 100 100 - 100 HA ALA 42 + HA ALA 42 OK 89 89 - 100 Peak 36 from c13no.peaks (1.61, 4.05, 55.20 ppm; 3.00 A): 1 out of 8 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 5 94 5 - 2.8-5.6 HG LEU 45 - HA ALA 43 far 0 99 0 - 4.0-7.7 QB ALA 43 - HA ALA 42 far 0 96 0 - 5.0-5.0 QG ARG 48 - HA ALA 43 far 0 98 0 - 7.4-10.1 QG ARG 48 - HA ALA 42 far 0 92 0 - 8.2-10.8 QG ARG 74 - HA ALA 43 far 0 76 0 - 8.4-9.7 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 6 83 8 - 2.7-4.4 HA3 GLY 39 - QB ALA 43 far 0 92 0 - 4.8-6.4 HA ALA 42 - QB ALA 43 far 0 96 0 - 5.0-5.0 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 3 assignments used, quality = 1.00: * HB3 LEU 45 + HB2 LEU 45 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 62 + HB2 LEU 62 OK 97 100 100 98 2.4-2.7 3.0=90, 884/883=29, 2291/2198=19, ~147=17...(9) QB ALA 115 - HB2 LEU 62 far 0 91 0 - 7.4-7.9 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 5 assignments used, quality = 1.00: * HG LEU 45 + HB2 LEU 45 OK 100 100 100 100 2.3-3.0 3.0=100 QG ARG 66 - HB2 LEU 62 far 0 73 0 - 4.7-5.7 QG ARG 48 - HB2 LEU 45 far 0 100 0 - 5.6-8.1 QB ALA 43 - HB2 LEU 45 far 0 99 0 - 5.6-6.7 QB ALA 95 - HB2 LEU 62 far 0 100 0 - 8.6-9.5 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 - 4.6-5.5 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 2.5-3.0 3.0=100 QG ARG 48 - HB3 LEU 45 far 0 100 0 - 5.5-7.3 QB ALA 43 - HB3 LEU 45 far 0 99 0 - 5.8-7.5 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 6 assignments used, quality = 1.00: * QB ARG 46 + HA ARG 46 OK 100 100 100 100 2.2-2.5 2.5=100 HB3 GLU 113 - HA GLN 59 far 0 56 0 - 6.2-7.2 HB2 LEU 65 - HA GLN 59 far 0 39 0 - 7.7-8.3 HB3 PRO 112 - HA GLN 59 far 0 47 0 - 8.0-8.9 HG LEU 118 - HA GLN 59 far 0 53 0 - 9.4-9.9 HB3 GLU 125 - HA GLN 59 far 0 53 0 - 9.5-18.1 Violated in 0 structures by 0.00 A. Peak 52 from c13no.peaks (1.65, 3.98, 60.00 ppm; 3.51 A): 1 out of 2 assignments used, quality = 1.00: * QG ARG 46 + HA ARG 46 OK 100 100 100 100 2.0-3.2 3.3=100 QG ARG 48 - HA ARG 46 far 0 60 0 - 6.0-7.2 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 3 assignments used, quality = 1.00: * QD ARG 46 + HA ARG 46 OK 100 100 100 100 2.0-4.3 4.2=100 HB2 PHE 50 - HA ARG 46 far 0 100 0 - 5.5-6.3 HB2 PHE 47 - HA ARG 46 far 0 85 0 - 5.6-6.1 Violated in 1 structures by 0.00 A. Peak 54 from c13no.peaks (3.98, 1.92, 30.92 ppm; 3.34 A): 1 out of 8 assignments used, quality = 1.00: * HA ARG 46 + QB ARG 46 OK 100 100 100 100 2.2-2.5 2.5=100 HA ILE 100 - HB3 ARG 103 far 1 29 5 - 2.4-4.6 QA GLY 106 - HB3 ARG 103 far 0 30 0 - 5.6-6.5 QA GLY 127 - HB3 ARG 103 far 0 54 0 - 5.8-18.4 HA GLN 105 - HB3 ARG 103 far 0 59 0 - 7.4-8.4 QA GLY 121 - HB3 ARG 103 far 0 61 0 - 8.0-9.9 HA GLN 71 - QB ARG 46 far 0 100 0 - 8.4-10.0 HA GLN 91 - QB ARG 46 far 0 97 0 - 10.0-10.9 Violated in 0 structures by 0.00 A. Peak 55 from c13no.peaks (1.92, 1.92, 30.92 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB ARG 46 + QB ARG 46 OK 100 100 - 100 HB3 ARG 103 + HB3 ARG 103 OK 59 59 - 100 Peak 56 from c13no.peaks (1.65, 1.92, 30.92 ppm; 3.10 A): 1 out of 2 assignments used, quality = 1.00: * QG ARG 46 + QB ARG 46 OK 100 100 100 100 2.0-2.1 2.1=100 QG ARG 48 - QB ARG 46 far 0 60 0 - 6.1-7.9 Violated in 0 structures by 0.00 A. Peak 57 from c13no.peaks (3.25, 1.92, 30.92 ppm; 3.38 A): 2 out of 7 assignments used, quality = 1.00: * QD ARG 46 + QB ARG 46 OK 100 100 100 100 1.9-2.3 2.1=100 QD ARG 103 + HB3 ARG 103 OK 56 57 98 100 2.1-2.9 3.3=100 HB2 PHE 47 - QB ARG 46 far 0 85 0 - 4.3-5.4 HB2 PHE 50 - QB ARG 46 far 0 100 0 - 4.8-5.8 HD3 PRO 97 - HB3 ARG 103 far 0 47 0 - 7.2-9.1 HD2 ARG 108 - HB3 ARG 103 far 0 49 0 - 9.0-11.6 HD2 ARG 70 - QB ARG 46 far 0 68 0 - 9.1-11.4 Violated in 0 structures by 0.00 A. Peak 58 from c13no.peaks (4.43, 4.43, 60.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PHE 47 + HA PHE 47 OK 100 100 - 100 Peak 59 from c13no.peaks (3.27, 4.43, 60.22 ppm; 5.37 A): 2 out of 3 assignments used, quality = 1.00: * HB2 PHE 47 + HA PHE 47 OK 100 100 100 100 2.3-2.3 3.0=100 HB2 PHE 50 + HA PHE 47 OK 85 93 100 91 3.0-3.9 2013/2486=67, 2014/2379=61, 2026/6.9=32 QD ARG 46 - HA PHE 47 far 4 85 5 - 4.9-6.4 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 2.4-3.0 3.0=100 HB3 PHE 92 - HA PHE 47 far 0 90 0 - 9.2-10.1 Violated in 0 structures by 0.00 A. Peak 61 from c13no.peaks (4.43, 3.27, 39.68 ppm; 4.96 A): 1 out of 1 assignment used, quality = 1.00: * HA PHE 47 + HB2 PHE 47 OK 100 100 100 100 2.3-2.3 3.0=100 Violated in 0 structures by 0.00 A. Peak 62 from c13no.peaks (3.27, 3.27, 39.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 47 + HB2 PHE 47 OK 100 100 - 100 Peak 63 from c13no.peaks (3.04, 3.27, 39.68 ppm; 5.04 A): 1 out of 3 assignments used, quality = 1.00: * HB3 PHE 47 + HB2 PHE 47 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 ARG 66 - HB2 PHE 47 far 0 100 0 - 9.7-11.6 HB3 PHE 92 - HB2 PHE 47 far 0 90 0 - 10.0-10.8 Violated in 0 structures by 0.00 A. Peak 64 from c13no.peaks (4.43, 3.04, 39.68 ppm; 4.74 A): 1 out of 2 assignments used, quality = 1.00: * HA PHE 47 + HB3 PHE 47 OK 100 100 100 100 2.4-3.0 3.0=100 HA PHE 47 - HB3 PHE 92 far 0 67 0 - 9.2-10.1 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 5 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 - 5.3-6.6 HB2 PHE 50 - HB3 PHE 47 far 0 93 0 - 5.8-6.7 HB2 PHE 50 - HB3 PHE 92 far 0 57 0 - 8.0-8.8 HB2 PHE 47 - HB3 PHE 92 far 0 67 0 - 10.0-10.8 Violated in 0 structures by 0.00 A. Peak 66 from c13no.peaks (3.04, 3.04, 39.68 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 PHE 47 + HB3 PHE 47 OK 100 100 - 100 HB3 PHE 92 + HB3 PHE 92 OK 54 54 - 100 Peak 67 from c13no.peaks (4.53, 4.53, 58.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA CYS 49 + HA CYS 49 OK 100 100 - 100 Peak 68 from c13no.peaks (3.08, 4.53, 58.87 ppm; 4.77 A): 1 out of 1 assignment used, quality = 1.00: * HB2 CYS 49 + HA CYS 49 OK 100 100 100 100 2.3-2.6 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 2.6-3.0 3.0=100 HB3 HIS 51 - HA CYS 49 far 0 98 0 - 5.7-6.1 Violated in 0 structures by 0.00 A. Peak 70 from c13no.peaks (4.53, 3.08, 27.44 ppm; 3.86 A): 1 out of 1 assignment used, quality = 1.00: * HA CYS 49 + HB2 CYS 49 OK 100 100 100 100 2.3-2.6 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 - 5.8-7.8 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 2.6-3.0 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 2.4-2.5 3.0=100 QD ARG 103 - HA GLU 99 far 0 74 0 - 7.1-8.2 HD3 PRO 97 - HA GLU 99 far 0 58 0 - 7.2-7.5 HB2 PHE 47 - HA PHE 50 far 0 93 0 - 7.3-8.2 QD ARG 46 - HA PHE 50 far 0 100 0 - 7.3-8.7 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 2 assignments used, quality = 1.00: * HB3 PHE 50 + HA PHE 50 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 CYS 69 - HA PHE 50 far 0 95 0 - 9.8-13.0 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 2.4-2.5 3.0=100 HA GLN 64 - HB2 PHE 50 far 0 81 0 - 6.7-8.0 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 - 7.3-10.7 Violated in 0 structures by 0.00 A. Peak 82 from c13no.peaks (4.14, 2.61, 40.84 ppm; 4.22 A): 1 out of 2 assignments used, quality = 1.00: * HA PHE 50 + HB3 PHE 50 OK 100 100 100 100 3.0-3.0 3.0=100 HA GLN 64 - HB3 PHE 50 far 0 81 0 - 7.4-8.8 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 3 assignments used, quality = 1.00: * HB2 PHE 50 + HB3 PHE 50 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PHE 47 - HB3 PHE 50 far 0 93 0 - 5.8-6.5 QD ARG 46 - HB3 PHE 50 far 0 100 0 - 8.2-9.5 Violated in 0 structures by 0.00 A. Peak 84 from c13no.peaks (2.61, 2.61, 40.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PHE 50 + HB3 PHE 50 OK 100 100 - 100 Peak 85 from c13no.peaks (4.72, 4.72, 54.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA HIS 51 + HA HIS 51 OK 100 100 - 100 Peak 86 from c13no.peaks (2.96, 4.72, 54.22 ppm; 5.50 A): 1 out of 1 assignment used, quality = 1.00: * HB2 HIS 51 + HA HIS 51 OK 100 100 100 100 2.2-2.3 3.0=100 Violated in 0 structures by 0.00 A. Peak 87 from c13no.peaks (4.72, 2.96, 31.29 ppm; 3.57 A): 1 out of 1 assignment used, quality = 1.00: * HA HIS 51 + HB2 HIS 51 OK 100 100 100 100 2.2-2.3 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 2 assignments used, quality = 1.00: * QB TYR 52 + HA TYR 52 OK 100 100 100 100 2.2-2.3 2.5=100 HB2 ASP 120 - HA GLU 114 far 0 50 0 - 8.2-8.8 Violated in 0 structures by 0.00 A. Peak 91 from c13no.peaks (4.10, 2.78, 39.76 ppm; 3.86 A): 1 out of 2 assignments used, quality = 1.00: * HA TYR 52 + QB TYR 52 OK 100 100 100 100 2.2-2.3 2.5=100 HD2 PRO 58 - QB TYR 52 far 0 97 0 - 6.8-7.2 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 7 assignments used, quality = 1.00: * HB2 GLU 53 + HA GLU 53 OK 100 100 100 100 2.2-2.3 3.0=100 QB ARG 123 - HA ALA 117 far 0 99 0 - 7.3-8.7 HB2 PRO 109 - HA ALA 117 far 0 85 0 - 7.9-8.2 HB3 PRO 126 - HA GLU 53 far 0 99 0 - 7.9-21.8 QB ARG 123 - HA GLU 53 far 0 100 0 - 8.1-9.5 HB3 PRO 126 - HA ALA 117 far 0 96 0 - 8.2-18.6 HB VAL 104 - HA ALA 117 far 0 96 0 - 9.2-9.8 Violated in 0 structures by 0.00 A. Peak 95 from c13no.peaks (2.15, 4.23, 55.13 ppm; 3.50 A): 1 out of 3 assignments used, quality = 1.00: * QG GLU 53 + HA GLU 53 OK 100 100 100 100 3.1-3.2 3.3=100 HB2 LEU 118 - HA ALA 117 far 0 54 0 - 6.0-6.1 HB2 GLU 60 - HA GLU 53 far 0 71 0 - 7.7-8.6 Violated in 0 structures by 0.00 A. Peak 96 from c13no.peaks (4.23, 2.15, 36.37 ppm; 3.22 A): 1 out of 4 assignments used, quality = 0.99: * HA GLU 53 + QG GLU 53 OK 99 100 100 99 3.1-3.2 3.3=90, 3.0/2093=48, 718/4.4=30, 67/2089=25...(13) HA THR 56 - QG GLU 53 far 0 83 0 - 5.5-5.8 HA3 GLY 57 - QG GLU 53 far 0 71 0 - 6.5-6.9 HA GLU 60 - QG GLU 53 far 0 97 0 - 7.1-7.9 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 2.2-2.3 2.5=100 HB2 LEU 65 - QG GLU 53 far 0 65 0 - 8.8-9.4 QB ARG 123 - QG GLU 53 far 0 100 0 - 9.2-10.1 HB3 PRO 126 - QG GLU 53 far 0 99 0 - 9.5-20.8 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 3 assignments used, quality = 1.00: * QB GLU 54 + HA GLU 54 OK 100 100 100 100 2.2-2.3 2.5=100 HB3 GLU 60 - HA GLU 54 far 0 95 0 - 6.7-8.5 HB3 PRO 97 - HA GLU 54 far 0 89 0 - 8.6-9.6 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 4 assignments used, quality = 0.97: * QG GLU 54 + HA GLU 54 OK 97 100 98 100 2.4-2.6 2188=99, 2192/3.0=42, 231/2183=36, 243/2184=19...(11) HG2 PRO 58 - HA GLU 54 far 0 100 0 - 5.7-6.1 HB VAL 119 - HA GLU 54 far 0 99 0 - 5.7-7.7 HG2 PRO 97 - HA GLU 54 far 0 83 0 - 7.2-9.2 Violated in 1 structures by 0.01 A. Peak 102 from c13no.peaks (3.83, 2.02, 30.20 ppm; 3.34 A): 1 out of 5 assignments used, quality = 1.00: * HA GLU 54 + QB GLU 54 OK 100 100 100 100 2.2-2.3 2.5=100 HD2 PRO 126 - QB GLU 54 far 0 98 0 - 4.5-13.6 QA GLY 128 - QB GLU 54 far 0 99 0 - 5.2-16.8 HD2 PRO 97 - QB GLU 54 far 0 95 0 - 5.7-7.1 HD3 PRO 58 - QB GLU 54 far 0 90 0 - 5.8-6.4 Violated in 0 structures by 0.00 A. Peak 103 from c13no.peaks (2.02, 2.02, 30.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLU 54 + QB GLU 54 OK 100 100 - 100 Peak 104 from c13no.peaks (2.26, 2.02, 30.20 ppm; 2.59 A): 1 out of 4 assignments used, quality = 1.00: * QG GLU 54 + QB GLU 54 OK 100 100 100 100 2.0-2.1 2.1=100 HB VAL 119 - QB GLU 54 far 0 99 0 - 4.8-8.0 HG2 PRO 58 - QB GLU 54 far 0 100 0 - 5.9-7.0 HG2 PRO 97 - QB GLU 54 far 0 83 0 - 6.2-7.9 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 1 assignment used, quality = 1.00: * QB ALA 55 + HA ALA 55 OK 100 100 100 100 2.1-2.1 2.1=100 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 3 assignments used, quality = 1.00: * HA ALA 55 + QB ALA 55 OK 100 100 100 100 2.1-2.1 2.1=100 HB THR 56 - QB ALA 55 far 0 97 0 - 3.7-3.8 HA THR 56 - QB ALA 55 far 0 68 0 - 3.9-4.0 Violated in 0 structures by 0.00 A. Peak 108 from c13no.peaks (1.43, 1.43, 19.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 55 + QB ALA 55 OK 100 100 - 100 Peak 109 from c13no.peaks (4.25, 4.25, 63.14 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA THR 56 + HA THR 56 OK 100 100 - 100 Peak 110 from c13no.peaks (4.29, 4.25, 63.14 ppm; 2.70 A increased from 2.40 A): 1 out of 3 assignments used, quality = 0.99: * HB THR 56 + HA THR 56 OK 99 100 100 99 2.5-2.6 112=95, 2.1/704=45, 2119/3.0=28, 2118/3.6=21...(10) HA ALA 55 - HA THR 56 far 0 97 0 - 4.6-4.6 HA ALA 61 - HA THR 56 far 0 68 0 - 7.2-8.6 Violated in 0 structures by 0.00 A. Peak 111 from c13no.peaks (1.28, 4.25, 63.14 ppm; 3.24 A increased from 3.05 A): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 56 + HA THR 56 OK 100 100 100 100 3.2-3.2 3.2=100 Violated in 0 structures by 0.00 A. Peak 112 from c13no.peaks (4.25, 4.29, 69.72 ppm; 2.75 A increased from 2.59 A): 1 out of 3 assignments used, quality = 1.00: * HA THR 56 + HB THR 56 OK 100 100 100 100 2.5-2.6 110=100, 704/2.1=47, 3.0/2119=29, 3.6/2118=22...(10) HA ALA 55 - HB THR 56 far 0 68 0 - 5.4-5.5 HA GLU 53 - HB THR 56 far 0 83 0 - 6.0-6.4 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 2 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 - 7.2-7.7 Violated in 0 structures by 0.00 A. Peak 117 from c13no.peaks (2.07, 4.61, 66.09 ppm; 4.24 A): 1 out of 5 assignments used, quality = 1.00: * HB3 PRO 58 + HA PRO 58 OK 100 100 100 100 2.3-2.3 2.3=100 QG PRO 126 - HA PRO 58 far 0 99 0 - 7.8-17.9 HB2 PRO 112 - HA PRO 58 far 0 76 0 - 8.5-9.0 HB2 GLU 125 - HA PRO 58 far 0 90 0 - 8.6-17.9 HG3 PRO 97 - HA PRO 58 far 0 71 0 - 8.7-9.9 Violated in 0 structures by 0.00 A. Peak 118 from c13no.peaks (2.19, 4.61, 66.09 ppm; 4.85 A): 1 out of 2 assignments used, quality = 1.00: * HG3 PRO 58 + HA PRO 58 OK 100 100 100 100 3.9-3.9 3.8=100 HG3 GLU 113 - HA PRO 58 far 0 60 0 - 9.2-10.4 Violated in 0 structures by 0.00 A. Peak 119 from c13no.peaks (4.61, 2.39, 33.13 ppm; 4.02 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 58 + HB2 PRO 58 OK 100 100 100 100 2.7-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 120 from c13no.peaks (2.39, 2.39, 33.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 58 + HB2 PRO 58 OK 100 100 - 100 Peak 121 from c13no.peaks (2.07, 2.39, 33.13 ppm; 3.25 A): 1 out of 5 assignments used, quality = 1.00: * HB3 PRO 58 + HB2 PRO 58 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PRO 112 - HB2 PRO 58 far 0 76 0 - 7.4-8.0 QG PRO 126 - HB2 PRO 58 far 0 99 0 - 7.5-17.2 HB2 GLU 125 - HB2 PRO 58 far 0 90 0 - 8.4-16.9 HG3 PRO 97 - HB2 PRO 58 far 0 71 0 - 9.7-10.8 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 4 assignments used, quality = 1.00: * HG2 PRO 58 + HB2 PRO 58 OK 100 100 100 100 2.7-2.7 2.3=100 HB VAL 119 - HB2 PRO 58 far 2 98 3 - 3.6-5.1 QG GLU 54 - HB2 PRO 58 far 0 100 0 - 6.9-7.3 HG2 PRO 97 - HB2 PRO 58 far 0 76 0 - 10.0-11.1 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 GLU 125 - HB3 PRO 58 far 0 81 0 - 9.9-15.4 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 3 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 58 far 0 95 0 - 9.3-9.8 HG2 GLN 101 - HB3 PRO 58 far 0 85 0 - 9.6-11.3 Violated in 0 structures by 0.00 A. Peak 125 from c13no.peaks (2.07, 2.07, 33.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PRO 58 + HB3 PRO 58 OK 100 100 - 100 Peak 126 from c13no.peaks (2.26, 2.07, 33.13 ppm; 3.08 A): 2 out of 4 assignments used, quality = 1.00: * HG2 PRO 58 + HB3 PRO 58 OK 100 100 100 100 2.3-2.3 2.3=100 HB VAL 119 + HB3 PRO 58 OK 28 98 30 94 2.9-3.7 2.1/2140=40, 2.1/2139=33, ~2131=26, 3966/170=21...(12) QG GLU 54 - HB3 PRO 58 far 0 100 0 - 5.3-5.7 HG2 PRO 97 - HB3 PRO 58 far 0 76 0 - 8.4-9.5 Violated in 0 structures by 0.00 A. Peak 127 from c13no.peaks (3.96, 3.96, 60.16 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLN 59 + HA GLN 59 OK 100 100 - 100 HA ARG 46 + HA ARG 46 OK 34 34 - 100 Peak 128 from c13no.peaks (2.11, 3.96, 60.16 ppm; 3.15 A): 1 out of 7 assignments used, quality = 1.00: * QB GLN 59 + HA GLN 59 OK 100 100 100 100 2.3-2.5 2.5=100 HB2 GLU 60 - HA GLN 59 far 0 90 0 - 5.6-5.8 HB2 PRO 112 - HA GLN 59 far 0 96 0 - 6.5-7.3 QB GLU 114 - HA GLN 59 far 0 100 0 - 9.1-9.6 QB GLU 85 - HA GLN 59 far 0 95 0 - 9.3-11.0 HB3 PRO 38 - HA ARG 46 far 0 27 0 - 9.4-11.0 QB GLU 67 - HA ARG 46 far 0 52 0 - 9.4-12.1 Violated in 0 structures by 0.00 A. Peak 129 from c13no.peaks (2.50, 3.96, 60.16 ppm; 3.93 A increased from 3.70 A): 1 out of 3 assignments used, quality = 1.00: * HG2 GLN 59 + HA GLN 59 OK 100 100 100 100 3.4-3.8 2204=97, 1.8/2203=87, 2223/2.9=53, 3.5/867=43...(14) HG3 GLN 64 - HA GLN 59 far 0 83 0 - 7.5-7.8 HB3 CYS 69 - HA ARG 46 far 0 56 0 - 9.4-11.8 Violated in 0 structures by 0.00 A. Peak 130 from c13no.peaks (3.96, 2.11, 27.41 ppm; 3.14 A): 1 out of 5 assignments used, quality = 1.00: * HA GLN 59 + QB GLN 59 OK 100 100 100 100 2.3-2.5 2.5=100 QA GLY 127 - QB GLN 59 far 0 96 0 - 6.8-17.7 QA GLY 121 - QB GLN 59 far 0 81 0 - 8.6-9.6 HA PRO 112 - QB GLN 59 far 0 73 0 - 9.1-9.9 HA ALA 115 - QB GLN 59 far 0 85 0 - 10.0-10.5 Violated in 0 structures by 0.00 A. Peak 131 from c13no.peaks (2.11, 2.11, 27.41 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLN 59 + QB GLN 59 OK 100 100 - 100 Peak 132 from c13no.peaks (2.50, 2.11, 27.41 ppm; 3.16 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLN 59 + QB GLN 59 OK 100 100 100 100 2.1-2.2 2.5=100 HG3 GLN 64 - QB GLN 59 far 0 83 0 - 7.4-7.7 Violated in 0 structures by 0.00 A. Peak 133 from c13no.peaks (4.22, 4.22, 59.32 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLU 60 + HA GLU 60 OK 100 100 - 100 HA GLU 67 + HA GLU 67 OK 85 85 - 100 Peak 134 from c13no.peaks (2.12, 4.22, 59.32 ppm; 2.87 A): 1 out of 10 assignments used, quality = 0.90: QB GLU 67 + HA GLU 67 OK 90 90 100 100 2.1-2.4 2.5=100 ! HB2 GLU 60 - HA GLU 60 far 3 100 3 - 2.5-3.0 QB GLN 59 - HA GLU 60 far 0 90 0 - 3.8-3.9 QB GLN 71 - HA GLU 67 far 0 79 0 - 4.5-5.9 HB3 GLN 64 - HA GLU 60 far 0 92 0 - 6.9-7.5 HB3 GLN 64 - HA GLU 67 far 0 79 0 - 7.1-7.8 QG GLU 53 - HA GLU 60 far 0 65 0 - 7.1-7.9 QB GLU 67 - HA GLU 60 far 0 100 0 - 8.2-9.3 HB2 PRO 112 - HA GLU 60 far 0 63 0 - 9.8-10.7 QB GLU 85 - HA GLU 67 far 0 91 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 135 from c13no.peaks (2.41, 4.22, 59.32 ppm; 3.49 A): 1 out of 3 assignments used, quality = 1.00: * HG2 GLU 60 + HA GLU 60 OK 100 100 100 100 2.5-2.7 2227=100, 138/3.0=64, 1.8/2226=61, 2245/3.0=38...(14) HB2 PRO 58 - HA GLU 60 far 0 95 0 - 7.5-7.7 HG2 GLU 81 - HA GLU 67 far 0 85 0 - 7.7-11.8 Violated in 0 structures by 0.00 A. Peak 136 from c13no.peaks (4.22, 2.12, 29.34 ppm; 2.96 A): 2 out of 7 assignments used, quality = 1.00: * HA GLU 60 + HB2 GLU 60 OK 99 100 100 99 2.5-3.0 3.0=99 HA GLU 67 + QB GLU 67 OK 93 93 100 100 2.1-2.4 2.5=100 HA3 GLY 57 - HB2 GLU 60 far 0 92 0 - 3.5-3.8 HA GLU 60 - HB3 GLN 64 far 0 56 0 - 6.9-7.5 HA GLU 67 - HB3 GLN 64 far 0 51 0 - 7.1-7.8 HA GLU 53 - HB2 GLU 60 far 0 97 0 - 7.7-8.6 HA GLU 60 - QB GLU 67 far 0 98 0 - 8.2-9.3 Violated in 0 structures by 0.00 A. Peak 137 from c13no.peaks (2.12, 2.12, 29.34 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 GLU 60 + HB2 GLU 60 OK 100 100 - 100 QB GLU 67 + QB GLU 67 OK 97 97 - 100 HB3 GLN 64 + HB3 GLN 64 OK 47 47 - 100 Peak 138 from c13no.peaks (2.41, 2.12, 29.34 ppm; 2.92 A increased from 2.74 A): 1 out of 5 assignments used, quality = 0.99: * HG2 GLU 60 + HB2 GLU 60 OK 99 100 100 99 2.4-3.0 3.0=91, 2227/3.0=39, 298/1.8=28, 2231/2236=25...(12) HG2 GLU 60 - HB3 GLN 64 far 0 56 0 - 5.5-6.0 HB2 PRO 58 - HB2 GLU 60 far 0 95 0 - 6.6-7.1 HG2 GLU 81 - QB GLU 67 far 0 93 0 - 7.6-11.9 HG2 GLU 60 - QB GLU 67 far 0 98 0 - 7.8-9.0 Violated in 1 structures by 0.00 A. Peak 139 from c13no.peaks (4.32, 4.32, 55.69 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA ALA 61 + HA ALA 61 OK 100 100 - 100 HA GLN 107 + HA GLN 107 OK 91 91 - 100 HA ARG 108 + HA ARG 108 OK 75 75 - 100 Peak 140 from c13no.peaks (1.89, 4.32, 55.69 ppm; 2.89 A): 1 out of 6 assignments used, quality = 1.00: * QB ALA 61 + HA ALA 61 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 PRO 109 - HA ARG 108 far 0 72 0 - 5.5-5.6 HB3 ARG 103 - HA GLN 107 far 0 69 0 - 7.3-9.6 HB3 PRO 109 - HA GLN 107 far 0 94 0 - 8.1-8.7 HB3 ARG 103 - HA ARG 108 far 0 49 0 - 8.8-10.8 HG LEU 96 - HA ALA 61 far 0 85 0 - 9.2-10.1 Violated in 0 structures by 0.00 A. Peak 141 from c13no.peaks (4.32, 1.89, 19.36 ppm; 2.95 A): 1 out of 2 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 - 5.2-6.5 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 4 assignments used, quality = 1.00: * HB2 LEU 62 + HA LEU 62 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 LEU 45 + HA LEU 45 OK 82 82 100 100 2.5-3.0 3.0=100 QB LEU 84 - HA LEU 62 far 0 100 0 - 6.3-7.2 HG LEU 89 - HA LEU 62 far 0 81 0 - 9.1-11.2 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 3 assignments used, quality = 0.92: HB3 LEU 45 + HA LEU 45 OK 82 82 100 100 2.3-2.7 3.0=100 * HG LEU 62 + HA LEU 62 OK 55 100 55 100 2.7-3.7 2.1/147=63, 4.3=50, 884/3.0=44, 150/3.0=30...(16) QB ALA 115 - HA LEU 62 far 0 96 0 - 7.3-8.1 Violated in 0 structures by 0.00 A. Peak 146 from c13no.peaks (0.48, 3.78, 58.45 ppm; 4.19 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 62 + HA LEU 62 OK 100 100 100 100 2.2-3.9 4.0=100 Violated in 0 structures by 0.00 A. Peak 147 from c13no.peaks (0.29, 3.78, 58.45 ppm; 3.49 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 62 + HA LEU 62 OK 100 100 100 100 1.9-2.6 779=82, 888/3.0=47, 2361/2368=37, 2.1/778=31...(21) HB3 ARG 44 - HA LEU 45 far 0 79 0 - 5.3-5.6 QD1 LEU 73 - HA LEU 45 far 0 82 0 - 8.8-9.7 QD1 LEU 73 - HA LEU 62 far 0 100 0 - 8.9-9.6 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 5 assignments used, quality = 1.00: * HA LEU 62 + HB2 LEU 62 OK 100 100 100 100 3.0-3.0 3.0=100 HA LEU 45 + HB2 LEU 45 OK 86 86 100 100 2.5-3.0 3.0=100 HA GLU 113 - HB2 LEU 62 far 0 89 0 - 4.8-5.4 HA ARG 66 - HB2 LEU 62 far 0 85 0 - 7.5-8.2 HD3 PRO 112 - HB2 LEU 62 far 0 71 0 - 8.6-9.6 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 3 assignments used, quality = 1.00: HB3 LEU 45 + HB2 LEU 45 OK 100 100 100 100 1.8-1.8 1.8=100 * HG LEU 62 + HB2 LEU 62 OK 98 100 100 98 2.4-2.7 3.0=90, 884/883=28, 2291/2198=19, ~147=17...(9) QB ALA 115 - HB2 LEU 62 far 0 96 0 - 7.4-7.9 Violated in 0 structures by 0.00 A. Peak 151 from c13no.peaks (0.48, 1.75, 42.19 ppm; 3.78 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 62 + HB2 LEU 62 OK 100 100 100 100 2.0-2.5 3.1=100 Violated in 0 structures by 0.00 A. Peak 152 from c13no.peaks (0.29, 1.75, 42.19 ppm; 3.90 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 62 + HB2 LEU 62 OK 100 100 100 100 3.1-3.2 3.1=100 HB3 ARG 44 - HB2 LEU 45 far 0 98 0 - 5.0-6.2 QD1 LEU 73 - HB2 LEU 45 far 0 99 0 - 9.9-10.8 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 2 assignments used, quality = 1.00: * QB ALA 63 + HA ALA 63 OK 100 100 100 100 2.1-2.1 2.1=100 HG3 ARG 70 - HA ALA 63 far 0 81 0 - 8.0-10.0 Violated in 0 structures by 0.00 A. Peak 155 from c13no.peaks (4.10, 1.55, 18.36 ppm; 2.58 A): 1 out of 7 assignments used, quality = 1.00: * HA ALA 63 + QB ALA 63 OK 100 100 100 100 2.1-2.1 2.1=100 HA GLU 114 - QB ALA 117 poor 14 55 25 - 2.5-3.1 HA GLN 64 - QB ALA 63 far 0 85 0 - 3.7-3.9 HD2 PRO 58 - QB ALA 117 far 0 59 0 - 7.6-8.0 HA GLU 85 - QB ALA 63 far 0 63 0 - 8.6-10.2 HA TYR 52 - QB ALA 63 far 0 100 0 - 8.6-9.5 HD2 PRO 58 - QB ALA 63 far 0 97 0 - 9.1-9.7 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 7 assignments used, quality = 1.00: * HB2 GLN 64 + HA GLN 64 OK 100 100 100 100 3.0-3.0 3.0=100 HG3 GLU 67 - HA GLN 64 far 0 60 0 - 3.9-5.0 QG GLU 54 - HA TYR 52 far 0 53 0 - 5.8-6.2 HB2 GLN 64 - HA TYR 52 far 0 71 0 - 6.9-7.8 HG2 PRO 97 - HA TYR 52 far 0 71 0 - 7.3-9.4 HB VAL 119 - HA TYR 52 far 0 62 0 - 8.2-9.2 HG2 PRO 58 - HA TYR 52 far 0 48 0 - 8.4-9.1 Violated in 0 structures by 0.00 A. Peak 159 from c13no.peaks (2.73, 4.12, 59.24 ppm; 3.56 A): 1 out of 3 assignments used, quality = 1.00: * HG2 GLN 64 + HA GLN 64 OK 100 100 100 100 2.7-2.8 1337=95, 1.8/1336=66, 907/2.9=57, 3.0/1340=56...(17) HG2 GLN 71 - HA GLN 64 far 0 83 0 - 8.1-8.8 HG2 GLN 64 - HA TYR 52 far 0 71 0 - 8.2-9.2 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 4 assignments used, quality = 1.00: * HA GLN 64 + HB2 GLN 64 OK 100 100 100 100 3.0-3.0 3.0=100 HA ALA 63 - HB2 GLN 64 far 0 85 0 - 6.0-6.2 HA PHE 50 - HB2 GLN 64 far 0 81 0 - 6.2-7.0 HA TYR 52 - HB2 GLN 64 far 0 85 0 - 6.9-7.8 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 2 assignments used, quality = 1.00: * HG2 GLN 64 + HB2 GLN 64 OK 100 100 100 100 2.9-2.9 3.0=100 HG2 GLN 71 - HB2 GLN 64 far 0 83 0 - 9.6-10.7 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 2 assignments used, quality = 1.00: * HB2 LEU 65 + HA LEU 65 OK 100 100 100 100 3.0-3.0 3.0=100 QB ARG 46 - HA LEU 65 far 0 78 0 - 6.4-7.8 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 2 assignments used, quality = 1.00: * HB3 LEU 65 + HA LEU 65 OK 100 100 100 100 2.4-2.6 3.0=100 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 2.1/793=81, 4.3=76, 935/3.0=50, ~936=34...(14) QD2 LEU 68 - HA LEU 65 far 0 98 0 - 4.4-5.2 QD2 LEU 87 - HA LEU 65 far 0 76 0 - 8.7-9.4 Violated in 0 structures by 0.00 A. Peak 167 from c13no.peaks (0.75, 3.92, 58.51 ppm; 3.98 A increased from 3.74 A): 1 out of 6 assignments used, quality = 1.00: * QD1 LEU 65 + HA LEU 65 OK 100 100 100 100 3.1-3.9 3.7=100 QD1 LEU 84 - HA LEU 65 far 0 93 0 - 6.8-7.4 QD1 LEU 87 - HA LEU 65 far 0 93 0 - 7.9-8.4 QD2 LEU 45 - HA LEU 65 far 0 73 0 - 9.5-11.3 QD2 LEU 89 - HA LEU 65 far 0 90 0 - 9.6-10.8 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 1.8-2.5 793=100, 2.1/166=60, 937/3.0=49, 303/2386=35...(16) HG2 ARG 44 - HA LEU 65 far 0 99 0 - 9.4-11.7 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 3.0-3.0 3.0=100 HA LEU 89 - HB2 LEU 65 far 0 87 0 - 6.7-7.9 HA ALA 116 - HB2 LEU 65 far 0 99 0 - 9.7-10.6 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 2 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 - 8.1-9.4 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 4 assignments used, quality = 1.00: * HG LEU 65 + HB2 LEU 65 OK 100 100 100 100 2.5-2.7 3.0=100 QD2 LEU 68 - HB2 LEU 65 far 0 98 0 - 6.9-7.6 QD2 LEU 87 - HB2 LEU 65 far 0 76 0 - 8.5-9.3 QG2 VAL 119 - HB2 LEU 65 far 0 99 0 - 9.4-10.8 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 4 assignments used, quality = 1.00: * QD1 LEU 65 + HB2 LEU 65 OK 100 100 100 100 2.0-2.2 3.1=100 QD1 LEU 84 - HB2 LEU 65 far 0 93 0 - 6.7-7.6 QD1 LEU 87 - HB2 LEU 65 far 0 93 0 - 7.5-8.2 QD2 LEU 89 - HB2 LEU 65 far 0 90 0 - 7.7-8.7 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 1 assignment used, quality = 1.00: * QD2 LEU 65 + HB2 LEU 65 OK 100 100 100 100 3.1-3.2 3.1=100 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 2.4-2.6 3.0=100 HA LEU 89 - HB3 LEU 65 far 0 87 0 - 6.5-7.8 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 QB ARG 46 - HB3 LEU 65 far 0 78 0 - 7.9-9.6 HB2 LEU 93 - HB3 LEU 65 far 0 90 0 - 9.5-10.5 HB3 GLU 81 - HB3 LEU 65 far 0 99 0 - 9.9-12.4 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 2.3-3.0 3.0=100 QD2 LEU 68 - HB3 LEU 65 far 0 98 0 - 6.3-7.2 QD2 LEU 87 - HB3 LEU 65 far 0 76 0 - 7.3-8.0 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 2.5-3.1 3.1=100 QD1 LEU 84 - HB3 LEU 65 far 0 93 0 - 6.3-6.8 QD1 LEU 87 - HB3 LEU 65 far 0 93 0 - 6.6-7.0 QD2 LEU 89 - HB3 LEU 65 far 0 90 0 - 7.5-8.7 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 2.0-2.7 3.1=100 HG2 ARG 44 - HB3 LEU 65 far 0 99 0 - 9.9-12.0 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 2.2-2.2 2.5=100 HB2 LYS 80 - HA ARG 66 far 0 96 0 - 6.2-8.3 HB3 PRO 109 - HA GLU 113 far 0 34 0 - 7.0-7.3 HG2 GLN 91 - HA ARG 66 far 0 76 0 - 7.3-8.8 QB ARG 66 - HA GLU 113 far 0 58 0 - 7.7-8.6 HG LEU 96 - HA GLU 113 far 0 50 0 - 9.8-10.7 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 7 assignments used, quality = 1.00: * QG ARG 66 + HA ARG 66 OK 100 100 100 100 3.3-3.4 3.3=100 QB ALA 43 - HA ARG 66 far 0 87 0 - 7.7-8.9 QG ARG 66 - HA GLU 113 far 0 58 0 - 7.8-9.2 QG ARG 48 - HA ARG 66 far 0 65 0 - 9.1-11.8 QG ARG 74 - HA ARG 66 far 0 100 0 - 9.4-10.1 QB ALA 95 - HA ARG 66 far 0 81 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 184 from c13no.peaks (3.09, 3.80, 60.81 ppm; 5.50 A increased from 4.75 A): 2 out of 6 assignments used, quality = 1.00: * HD2 ARG 66 + HA ARG 66 OK 100 100 100 100 4.2-5.5 4.6=100 HA CYS 69 + HA ARG 66 OK 22 65 35 98 5.2-6.2 3.0/2546=79, 3.0/2541=74, 967/6.9=36, 2556/2431=30 HB2 PHE 92 - HA GLU 113 far 0 50 0 - 6.5-7.3 HE2 LYS 80 - HA ARG 66 far 0 99 0 - 8.8-10.7 HD2 ARG 66 - HA GLU 113 far 0 58 0 - 9.0-11.8 HB2 PHE 92 - HA ARG 66 far 0 95 0 - 9.1-10.0 Violated in 0 structures by 0.00 A. Peak 185 from c13no.peaks (3.80, 1.86, 30.54 ppm; 3.62 A): 1 out of 5 assignments used, quality = 1.00: * HA ARG 66 + QB ARG 66 OK 100 100 100 100 2.2-2.2 2.5=100 HA LEU 62 - QB ARG 66 far 0 85 0 - 4.4-5.2 HA LYS 80 - QB ARG 66 far 0 97 0 - 5.7-6.6 HA GLU 113 - QB ARG 66 far 0 100 0 - 7.7-8.6 HD3 PRO 112 - QB ARG 66 far 0 99 0 - 8.1-8.9 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 6 assignments used, quality = 1.00: * QG ARG 66 + QB ARG 66 OK 100 100 100 100 2.0-2.1 2.1=100 QB ALA 43 - QB ARG 66 far 0 87 0 - 8.3-9.2 QG ARG 74 - QB ARG 66 far 0 100 0 - 9.3-10.0 QB ALA 95 - QB ARG 66 far 0 81 0 - 9.6-10.2 QG ARG 48 - QB ARG 66 far 0 65 0 - 9.8-12.1 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 4 assignments used, quality = 1.00: * HD2 ARG 66 + QB ARG 66 OK 100 100 100 100 2.0-3.3 3.3=100 HA CYS 69 - QB ARG 66 far 0 65 0 - 6.7-7.5 HE2 LYS 80 - QB ARG 66 far 0 99 0 - 7.1-8.7 HB2 PHE 92 - QB ARG 66 far 0 95 0 - 8.3-9.1 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; 3.94 A increased from 3.32 A): 2 out of 4 assignments used, quality = 1.00: * HG2 GLU 67 + HA GLU 67 OK 100 100 100 100 2.8-3.8 4.0=97, 1.8/191=78, 950/3.0=64, 2477/3.6=40...(11) HG3 GLU 60 + HA GLU 60 OK 70 70 100 100 3.7-3.8 4.2=84, 1.8/2227=82, ~138=46, 2239/3.0=40...(13) HB2 PRO 58 - HA GLU 60 far 0 72 0 - 7.5-7.7 HG2 GLU 67 - HA GLU 60 far 0 91 0 - 8.8-10.6 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 5 assignments used, quality = 1.00: * HG3 GLU 67 + HA GLU 67 OK 100 100 100 100 2.4-3.6 4.0=89, 2468/3.0=49, 1.8/190=42, ~950=38...(9) HB2 GLN 64 - HA GLU 60 far 0 49 0 - 6.5-6.9 HB2 GLN 64 - HA GLU 67 far 0 60 0 - 7.6-8.2 HG2 PRO 58 - HA GLU 60 far 0 89 0 - 8.7-8.9 HG3 GLU 113 - HA GLU 60 far 0 47 0 - 8.9-10.2 Violated in 0 structures by 0.00 A. Peak 192 from c13no.peaks (4.07, 4.07, 58.02 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 68 + HA LEU 68 OK 100 100 - 100 Peak 193 from c13no.peaks (2.16, 4.07, 58.02 ppm; 3.49 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LEU 68 + HA LEU 68 OK 100 100 100 100 2.4-2.9 3.0=100 QB GLN 71 - HA LEU 68 poor 19 78 40 62 2.6-4.9 2.5/2488=40, 3.3/2516=36 HB3 GLN 64 - HA LEU 68 far 0 78 0 - 6.3-7.7 Violated in 0 structures by 0.00 A. Peak 194 from c13no.peaks (2.04, 4.07, 58.02 ppm; 3.76 A): 1 out of 2 assignments used, quality = 1.00: * HG LEU 68 + HA LEU 68 OK 100 100 100 100 2.6-3.7 803=96, 2.1/809=87, 2.1/195=66, 2528/3.0=48...(12) QG PRO 38 - HA LEU 68 far 0 99 0 - 7.0-12.3 Violated in 0 structures by 0.00 A. Peak 195 from c13no.peaks (1.05, 4.07, 58.02 ppm; 3.89 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 2.1-3.9 3.9=96, 2.1/809=91, 2.1/194=73, 971/3.0=57...(14) 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 1.9-2.6 809=100, 2.1/194=52, 2.1/195=49, 2534/3.0=34...(14) HG LEU 65 - HA LEU 68 far 0 98 0 - 7.7-9.0 Violated in 0 structures by 0.00 A. Peak 197 from c13no.peaks (4.07, 2.16, 43.23 ppm; 4.57 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 68 + HB2 LEU 68 OK 100 100 100 100 2.4-2.9 3.0=100 HA ALA 43 + HB2 LEU 68 OK 25 83 35 87 4.1-7.9 1582/3.1=56, ~2504=46, ~1633=45 HA ALA 42 - HB2 LEU 68 far 0 99 0 - 8.3-12.2 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 2 assignments used, quality = 1.00: * HG LEU 68 + HB2 LEU 68 OK 100 100 100 100 2.3-3.0 3.0=100 QG PRO 38 - HB2 LEU 68 far 0 99 0 - 7.9-12.5 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 2.1-3.1 3.1=100 Violated in 0 structures by 0.00 A. Peak 201 from c13no.peaks (0.97, 2.16, 43.23 ppm; 3.76 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 68 + HB2 LEU 68 OK 100 100 100 100 2.0-3.2 3.1=100 HG LEU 65 - HB2 LEU 68 far 0 98 0 - 4.8-7.5 Violated in 0 structures by 0.00 A. Peak 202 from c13no.peaks (3.12, 3.12, 63.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA CYS 69 + HA CYS 69 OK 100 100 - 100 Peak 203 from c13no.peaks (2.60, 3.12, 63.60 ppm; 4.00 A): 1 out of 4 assignments used, quality = 1.00: * HB2 CYS 69 + HA CYS 69 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 ARG 44 - HA CYS 69 far 0 99 0 - 5.8-7.9 HB3 PHE 50 - HA CYS 69 far 0 95 0 - 8.4-9.7 HG2 MET 83 - HA CYS 69 far 0 99 0 - 9.6-11.1 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 1 assignment used, quality = 1.00: * HB3 CYS 69 + HA CYS 69 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 205 from c13no.peaks (3.12, 2.60, 26.90 ppm; 4.24 A): 1 out of 3 assignments used, quality = 1.00: * HA CYS 69 + HB2 CYS 69 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 ARG 66 - HB2 CYS 69 far 0 65 0 - 6.8-10.3 HB2 PHE 92 - HB2 CYS 69 far 0 93 0 - 9.3-11.6 Violated in 0 structures by 0.00 A. Peak 206 from c13no.peaks (2.60, 2.60, 26.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 CYS 69 + HB2 CYS 69 OK 100 100 - 100 Peak 207 from c13no.peaks (2.51, 2.60, 26.90 ppm; 3.48 A): 1 out of 3 assignments used, quality = 1.00: * HB3 CYS 69 + HB2 CYS 69 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 PRO 112 - HB2 CYS 69 far 0 63 0 - 8.1-10.0 HG3 GLN 64 - HB2 CYS 69 far 0 68 0 - 9.9-12.6 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 2 assignments used, quality = 1.00: * HA CYS 69 + HB3 CYS 69 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 ARG 66 - HB3 CYS 69 far 0 65 0 - 6.7-10.5 Violated in 0 structures by 0.00 A. Peak 209 from c13no.peaks (2.60, 2.51, 26.90 ppm; 3.44 A): 1 out of 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 - 6.2-9.6 HB3 PHE 50 - HB3 CYS 69 far 0 95 0 - 8.1-9.9 HG2 MET 83 - HB3 CYS 69 far 0 99 0 - 8.3-10.0 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 2.2-2.4 2.5=100 QG PRO 75 - HA ARG 70 far 0 99 0 - 3.5-4.5 QB GLU 76 - HA ARG 70 far 0 96 0 - 7.5-9.0 QB GLN 82 - HA ARG 70 far 0 83 0 - 8.6-9.8 Violated in 0 structures by 0.00 A. Peak 213 from c13no.peaks (1.53, 3.62, 60.59 ppm; 3.67 A): 2 out of 5 assignments used, quality = 0.94: * HG3 ARG 70 + HA ARG 70 OK 90 100 90 100 3.4-4.2 3.8=91, 1.8/1195=73, 3.0/214=47, 2603/2.9=40...(12) ?HB3 LEU 73 + HA ARG 70 OK 45 59 100 77 2.4-3.3 997/314=69, 2678/1188=25 HB3 LEU 68 - HA ARG 70 far 0 95 0 - 7.3-7.9 HB3 ARG 78 - HA ARG 70 far 0 100 0 - 8.4-9.2 HB2 ARG 44 - HA ARG 70 far 0 68 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 214 from c13no.peaks (3.23, 3.62, 60.59 ppm; 4.18 A increased from 3.72 A): 1 out of 3 assignments used, quality = 0.97: * HD2 ARG 70 + HA ARG 70 OK 97 100 98 100 2.4-4.3 3.0/1195=69, 2578=56, 2599/2.9=51, 3.0/213=46...(12) HA LEU 73 - HA ARG 70 far 0 99 0 - 4.9-5.8 QD ARG 46 - HA ARG 70 far 0 68 0 - 9.4-12.7 Violated in 2 structures by 0.01 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 2.2-2.4 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 5 assignments used, quality = 1.00: * HG3 ARG 70 + QB ARG 70 OK 100 100 100 100 2.1-2.2 2.5=100 HB3 LEU 68 - QB ARG 70 far 0 95 0 - 5.8-6.8 QB ALA 63 - QB ARG 70 far 0 81 0 - 7.4-8.1 HB3 ARG 78 - QB ARG 70 far 0 100 0 - 8.2-9.9 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 5 assignments used, quality = 1.00: * QB GLN 71 + HA GLN 71 OK 100 100 100 100 2.2-2.5 2.5=100 QB GLU 85 - HA GLN 82 far 3 45 8 - 2.9-4.0 QB GLU 67 - HA GLN 71 far 0 85 0 - 6.2-7.5 HG3 MET 83 - HA GLN 82 far 0 56 0 - 6.7-7.2 HB2 LEU 68 - HA GLN 71 far 0 78 0 - 7.5-9.0 Violated in 0 structures by 0.00 A. Peak 221 from c13no.peaks (2.71, 3.98, 59.02 ppm; 3.81 A increased from 3.58 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLN 71 + HA GLN 71 OK 100 100 100 100 2.7-3.7 1355=100, 271/3.0=65, 1.8/1348=43, ~272=36...(8) HA ARG 44 - HA GLN 71 far 0 65 0 - 7.9-9.2 Violated in 0 structures by 0.00 A. Peak 222 from c13no.peaks (3.98, 2.14, 28.91 ppm; 3.20 A): 1 out of 5 assignments used, quality = 1.00: * HA GLN 71 + QB GLN 71 OK 100 100 100 100 2.2-2.5 2.5=100 HD2 PRO 75 - QB GLN 71 far 0 81 0 - 6.4-7.4 HA ARG 46 - QB GLN 71 far 0 100 0 - 8.2-10.5 HA PHE 92 - HB3 GLN 64 far 0 80 0 - 9.3-10.7 HA ARG 46 - HB3 GLN 64 far 0 90 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 223 from c13no.peaks (2.14, 2.14, 28.91 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB GLN 71 + QB GLN 71 OK 100 100 - 100 HB3 GLN 64 + HB3 GLN 64 OK 91 91 - 100 Peak 224 from c13no.peaks (2.71, 2.14, 28.91 ppm; 3.36 A): 2 out of 4 assignments used, quality = 1.00: * HG2 GLN 71 + QB GLN 71 OK 100 100 100 100 2.1-2.4 2.5=100 HG2 GLN 64 + HB3 GLN 64 OK 70 70 100 100 2.7-2.8 3.0=100 HA ARG 44 - QB GLN 71 far 0 65 0 - 5.5-7.8 HG2 GLN 71 - HB3 GLN 64 far 0 91 0 - 9.1-10.0 Violated in 0 structures by 0.00 A. Peak 225 from c13no.peaks (4.89, 4.89, 58.02 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA TRP 72 + HA TRP 72 OK 100 100 - 100 Peak 226 from c13no.peaks (3.32, 4.89, 58.02 ppm; 5.23 A): 1 out of 1 assignment used, quality = 1.00: * HB2 TRP 72 + HA TRP 72 OK 100 100 100 100 2.9-3.0 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 33 65 100 50 2.0-3.1 220/50=29, 251/6.4=21, ~10=11 HA ARG 44 - HA TRP 72 far 0 57 0 - 5.2-6.1 HB2 ASP 37 - HA TRP 72 far 0 60 0 - 6.5-11.6 Violated in 0 structures by 0.00 A. Peak 228 from c13no.peaks (4.89, 3.32, 28.49 ppm; 4.53 A): 1 out of 1 assignment used, quality = 1.00: * HA TRP 72 + HB2 TRP 72 OK 100 100 100 100 2.9-3.0 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): 2 out of 4 assignments used, quality = 1.00: * HB3 TRP 72 + HB2 TRP 72 OK 100 100 100 100 1.8-1.8 1.8=100 HA ARG 44 + HB2 TRP 72 OK 33 57 80 71 3.0-4.1 4.5/2635=31, ~2643=25, ~703=20, 1842/3.8=16...(6) QB PRO 40 - HB2 TRP 72 far 0 65 0 - 4.2-5.2 HB2 ASP 37 - HB2 TRP 72 far 0 60 0 - 8.6-13.9 Violated in 0 structures by 0.00 A. Peak 231 from c13no.peaks (4.89, 2.76, 28.49 ppm; 4.29 A): 1 out of 1 assignment used, quality = 1.00: * HA TRP 72 + HB3 TRP 72 OK 100 100 100 100 2.2-2.3 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 2.5-2.6 3.0=100 ?HB3 LEU 73 + HA LEU 73 OK 89 92 100 97 3.0-3.0 239=46, 752/3.0=43, 1920/4.0=38, 243/1783=37...(8) 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 2.3-2.5 4.3=93, 2.1/1783=89, 2.1/1922=75, 3.0/2650=65...(36) ?HB3 LEU 73 + HA LEU 73 OK 83 98 100 85 3.0-3.0 754/3.0=39, 1003/3.6=36, 1931/1783=33, 241/3.0=26...(6) QD1 LEU 45 - HA LEU 73 far 0 63 0 - 9.2-12.1 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 3.6-3.8 4.0=100 ?HB3 LEU 73 + HA LEU 73 OK 26 39 100 65 3.0-3.0 1635/2648=20, 1002/3.6=16, 1777/1783=16, 755/3.0=15...(7) HB3 ARG 44 - HA LEU 73 far 0 93 0 - 6.0-7.7 Violated in 0 structures by 0.00 A. Peak 238 from c13no.peaks (-0.65, 3.23, 57.48 ppm; 3.45 A): 1 out of 1 assignment used, quality = 0.99: * QD2 LEU 73 + HA LEU 73 OK 99 99 100 100 2.7-3.1 1783=100, 2.1/1922=53, 1781/3.0=48, 106/3.0=41...(31) Violated in 0 structures by 0.00 A. Peak 239 from c13no.peaks (3.23, 1.26, 42.84 ppm; 4.54 A): 2 out of 4 assignments used, quality = 1.00: * HA LEU 73 + HB2 LEU 73 OK 100 100 100 100 2.5-2.6 3.0=100 HA LEU 73 +?HB3 LEU 73 OK 90 92 100 98 3.0-3.0 235=47, 3.0/752=44, 4.0/1920=40, 1783/243=40...(8) HD2 ARG 70 -?HB3 LEU 73 far 4 89 5 - 4.5-7.1 HD2 ARG 70 - HB2 LEU 73 far 0 99 0 - 5.6-8.6 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 3 assignments used, quality = 1.00: * HG LEU 73 + HB2 LEU 73 OK 100 100 100 100 2.8-2.9 3.0=100 HG LEU 73 +?HB3 LEU 73 OK 87 92 100 95 2.7-2.8 1910=44, 2.1/1920=44, 2.1/243=39, 1936/752=33...(8) ?HB3 LEU 73 + HB2 LEU 73 OK 81 98 100 83 1.8-1.8 236/3.0=36, 754/3.8=33, 1931/3.1=33, 1003/4.6=27...(6) 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 2.7-2.9 3.1=100 QD1 LEU 73 +?HB3 LEU 73 OK 88 92 100 96 1.9-2.1 1920=46, 2.1/1910=41, 2.1/243=40, 1928/752=38...(8) ?HB3 LEU 73 + HB2 LEU 73 OK 24 39 100 59 1.8-1.8 237/3.0=16, 1777/3.1=15, 1915/3.0=14, 755/3.8=12...(7) HB3 ARG 44 - HB2 LEU 73 far 0 93 0 - 7.8-9.7 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 2.0-2.1 3.1=100 QD2 LEU 73 +?HB3 LEU 73 OK 85 89 100 95 2.9-3.1 2.1/1920=45, 2.1/1910=43, 1783/235=39, 106/752=37...(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 - 4.4-4.9 QB ARG 70 - HA PRO 75 far 0 99 0 - 5.7-7.7 QB GLN 82 - HA PRO 75 far 0 96 0 - 6.2-7.0 HB2 GLU 81 - HA PRO 75 far 0 65 0 - 9.6-11.1 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 5 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 - 4.3-6.1 QB GLN 82 - QB PRO 75 far 0 96 0 - 4.8-5.4 QB GLU 76 - QB PRO 75 far 0 100 0 - 5.3-5.5 HB2 GLU 81 - QB PRO 75 far 0 65 0 - 6.8-8.1 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 2.2-2.3 2.5=100 QG PRO 75 - HA GLU 76 far 0 100 0 - 4.7-4.8 QB ARG 70 - HA GLU 76 far 0 96 0 - 7.2-9.8 QB GLN 82 - HA GLU 76 far 0 99 0 - 9.2-10.2 Violated in 0 structures by 0.00 A. Peak 258 from c13no.peaks (4.19, 1.99, 28.30 ppm; 3.51 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 76 + QB GLU 76 OK 100 100 100 100 2.2-2.3 2.5=100 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 2.5-2.7 3.0=100 HB2 MET 83 - HA VAL 77 far 0 60 0 - 8.8-10.5 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 2 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=34, ~1737=20, ~2774=18...(10) QG2 VAL 77 - HA VAL 77 far 0 89 0 - 3.1-3.2 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 2 assignments used, quality = 0.86: QG1 VAL 77 + HA VAL 77 OK 86 89 100 97 2.1-2.4 672=89, 2763/3.0=30, ~1737=20, ~2774=18...(11) ! QG2 VAL 77 - HA VAL 77 far 0 100 0 - 3.1-3.2 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 2.5-2.7 3.0=100 HA SER 79 - HB VAL 77 far 0 83 0 - 8.1-8.7 HB2 SER 79 - HB VAL 77 far 0 83 0 - 8.6-10.8 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 2 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 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 2 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 Violated in 0 structures by 0.00 A. Peak 270 from c13no.peaks (4.63, 4.63, 56.61 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 78 + HA ARG 78 OK 100 100 - 100 Peak 271 from c13no.peaks (1.70, 4.63, 56.61 ppm; 3.94 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ARG 78 + HA ARG 78 OK 100 100 100 100 2.4-2.5 3.0=100 Violated in 0 structures by 0.00 A. Peak 272 from c13no.peaks (1.77, 4.63, 56.61 ppm; 3.56 A): 1 out of 6 assignments used, quality = 0.99: * HG2 ARG 78 + HA ARG 78 OK 99 100 100 99 2.3-3.3 4.2=62, 1.8/1209=58, 2829/3.0=41, 3.0/273=35...(12) QE MET 83 - HA ARG 78 far 0 100 0 - 4.9-5.7 QD LYS 80 - HA ARG 78 far 0 65 0 - 7.5-8.9 QB LEU 84 - HA ARG 78 far 0 95 0 - 9.7-10.2 HB3 ARG 74 - HA ARG 78 far 0 60 0 - 9.8-10.5 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 4.2-4.7 4.9=94, 3.0/272=87, 3.0/1209=78, 1020/3.0=66...(11) HE2 LYS 80 - HA ARG 78 far 0 87 0 - 6.7-7.9 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 4.0-4.5 4.9=100 Violated in 0 structures by 0.00 A. Peak 275 from c13no.peaks (4.63, 1.70, 32.61 ppm; 5.13 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 78 + HB2 ARG 78 OK 100 100 100 100 2.4-2.5 3.0=100 Violated in 0 structures by 0.00 A. Peak 276 from c13no.peaks (1.70, 1.70, 32.61 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ARG 78 + HB2 ARG 78 OK 100 100 - 100 Peak 277 from c13no.peaks (1.77, 1.70, 32.61 ppm; 3.95 A): 2 out of 8 assignments used, quality = 1.00: * HG2 ARG 78 + HB2 ARG 78 OK 100 100 100 100 2.4-3.0 3.0=100 QE MET 83 + HB2 ARG 78 OK 58 100 60 97 3.6-4.9 1645/1.8=60, 1642/3.5=42, 3.3/2780=37, ~2946=33...(10) QD LYS 80 - HB2 ARG 78 far 0 65 0 - 7.2-9.0 QB LEU 84 - HB2 ARG 78 far 0 95 0 - 8.0-8.9 HB2 LEU 86 - HB2 ARG 78 far 0 100 0 - 8.9-10.2 HG2 ARG 70 - HB2 ARG 78 far 0 73 0 - 9.6-12.7 HB3 ARG 74 - HB2 ARG 78 far 0 60 0 - 9.7-10.9 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 2.2-3.0 3.5=100 HE2 LYS 80 - HB2 ARG 78 far 0 87 0 - 7.0-8.3 Violated in 0 structures by 0.00 A. Peak 279 from c13no.peaks (2.77, 1.70, 32.61 ppm; 5.35 A): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 78 + HB2 ARG 78 OK 100 100 100 100 2.3-2.9 3.5=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 - 5.7-6.6 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 3.2-3.6 3.9=87, 2.5/741=51, 3.9/285=34, ~289=29...(8) Violated in 0 structures by 0.00 A. Peak 284 from c13no.peaks (1.74, 3.79, 61.68 ppm; 4.39 A increased from 3.70 A): 2 out of 6 assignments used, quality = 1.00: * QD LYS 80 + HA LYS 80 OK 100 100 100 100 3.8-4.4 4.4=100 QB LEU 84 + HA LYS 80 OK 83 93 90 99 3.9-4.5 2.3/2861=71, 3.3/2904=47, 3014/2903=36, ~2860=36...(11) HG2 ARG 70 - HA LYS 80 far 5 100 5 - 4.4-7.2 HG2 ARG 78 - HA LYS 80 far 0 65 0 - 8.0-8.5 HB2 LEU 86 - HA LYS 80 far 0 76 0 - 8.9-10.4 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 3.4-4.7 727=100, 2.5/741=78, 2868/3.0=74, 2871/3.0=69...(16) HD2 ARG 66 - HA LYS 80 far 0 99 0 - 6.8-9.8 HD2 ARG 78 - HA LYS 80 far 0 87 0 - 7.0-7.8 Violated in 1 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 ARG 66 - HB2 LYS 80 far 0 97 0 - 6.2-8.3 HA LEU 84 - HB2 LYS 80 far 0 65 0 - 6.5-8.1 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 3 assignments used, quality = 1.00: * HG2 LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.2-3.0 3.0=100 QB ALA 43 - HB2 LYS 80 far 0 95 0 - 10.0-11.6 Violated in 0 structures by 0.00 A. Peak 289 from c13no.peaks (1.74, 1.87, 33.50 ppm; 3.17 A): 1 out of 5 assignments used, quality = 1.00: * QD LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.0-3.0 3.3=90, 2.5/2868=37, 2.5/2864=36, 741/3.0=32...(15) HG2 ARG 70 - HB2 LYS 80 far 0 100 0 - 3.5-6.9 QB LEU 84 - HB2 LYS 80 far 0 93 0 - 4.5-6.0 HG2 ARG 78 - HB2 LYS 80 far 0 65 0 - 9.5-10.7 Violated in 0 structures by 0.00 A. Peak 290 from c13no.peaks (3.08, 1.87, 33.50 ppm; 5.28 A): 1 out of 3 assignments used, quality = 1.00: * HE2 LYS 80 + HB2 LYS 80 OK 100 100 100 100 1.9-4.6 4.8=100 HD2 ARG 66 - HB2 LYS 80 far 0 99 0 - 6.0-9.1 HD2 ARG 78 - HB2 LYS 80 far 0 87 0 - 9.0-10.0 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 4 assignments used, quality = 1.00: * HB2 GLU 81 + HA GLU 81 OK 100 100 100 100 2.4-3.0 3.0=100 QB GLN 82 - HA GLU 81 far 0 92 0 - 5.1-5.4 QG PRO 75 - HA GLU 81 far 0 65 0 - 6.0-6.9 HB2 GLU 113 - HA GLU 81 far 0 100 0 - 7.7-9.6 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 2.4-3.0 3.0=100 HB2 LEU 65 - HA GLU 81 far 0 99 0 - 8.5-9.6 HB3 GLU 113 - HA GLU 81 far 0 81 0 - 8.8-10.5 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 3 assignments used, quality = 1.00: * HG2 GLU 81 + HA GLU 81 OK 100 100 100 100 2.4-3.8 4.0=98, 1.8/1375=78, 1052/3.0=64, ~1051=41...(15) HG2 GLU 85 - HA GLU 81 far 0 65 0 - 4.4-6.3 QG GLN 82 - HA GLU 81 far 0 63 0 - 5.0-6.6 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 8 assignments used, quality = 1.00: * HA GLU 81 + HB2 GLU 81 OK 100 100 100 100 2.4-3.0 3.0=100 QA GLY 128 - HB3 GLU 60 far 0 96 0 - 5.2-23.1 HD3 PRO 112 - HB2 GLU 113 far 0 37 0 - 5.6-5.8 HD3 PRO 58 - HB3 GLU 60 far 0 81 0 - 5.7-6.5 HA GLU 54 - HB3 GLU 60 far 0 97 0 - 6.7-8.5 HA GLU 81 - HB2 GLU 113 far 0 67 0 - 7.7-9.6 HD3 PRO 112 - HB2 GLU 81 far 0 65 0 - 8.3-10.1 HA3 GLY 110 - HB2 GLU 113 far 0 57 0 - 9.0-9.6 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 9 assignments used, quality = 1.00: * HB3 GLU 81 + HB2 GLU 81 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 113 + HB2 GLU 113 OK 47 47 100 100 1.8-1.8 1.8=100 HB3 GLU 81 - HB2 GLU 113 far 0 67 0 - 6.8-9.5 HB3 GLU 113 - HB2 GLU 81 far 0 81 0 - 8.0-10.6 HG LEU 118 - HB2 GLU 113 far 0 66 0 - 8.8-9.4 HB2 LEU 65 - HB3 GLU 60 far 0 95 0 - 9.0-10.4 HB2 LEU 65 - HB2 GLU 113 far 0 64 0 - 9.7-10.7 HB2 LEU 65 - HB2 GLU 81 far 0 99 0 - 9.8-12.1 HB2 LEU 93 - HB2 GLU 113 far 0 63 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 298 from c13no.peaks (2.42, 2.01, 29.28 ppm; 3.00 A increased from 2.82 A): 2 out of 10 assignments used, quality = 1.00: * HG2 GLU 81 + HB2 GLU 81 OK 100 100 100 100 2.2-3.0 3.0=99, 2906/3.0=34, 1052/2921=29, ~1375=20...(9) HG2 GLU 60 + HB3 GLU 60 OK 92 92 100 100 2.6-2.9 3.0=99, 138/1.8=65, 2227/3.0=40, 2231/1767=24...(14) QG GLN 82 - HB2 GLU 81 far 0 63 0 - 3.6-7.4 HG2 GLU 85 - HB2 GLU 81 far 0 65 0 - 5.0-7.3 HG2 GLU 114 - HB2 GLU 113 far 0 37 0 - 5.2-5.7 HB2 PRO 58 - HB3 GLU 60 far 0 68 0 - 6.8-8.1 HG2 GLU 81 - HB2 GLU 113 far 0 67 0 - 7.6-10.7 HG2 GLU 85 - HB2 GLU 113 far 0 37 0 - 8.0-9.1 HB2 PRO 58 - HB2 GLU 113 far 0 42 0 - 8.5-9.1 QG GLN 82 - HB2 GLU 113 far 0 35 0 - 9.4-11.5 Violated in 0 structures by 0.00 A. Peak 299 from c13no.peaks (3.83, 1.94, 29.28 ppm; 3.48 A): 1 out of 6 assignments used, quality = 1.00: * HA GLU 81 + HB3 GLU 81 OK 100 100 100 100 2.4-3.0 3.0=100 HD3 PRO 112 - HB3 GLU 113 far 0 25 0 - 7.1-7.4 HD2 PRO 40 - HB2 ARG 74 far 0 79 0 - 7.7-9.9 HD3 PRO 112 - HB3 GLU 81 far 0 65 0 - 7.8-9.9 HA GLU 81 - HB3 GLU 113 far 0 47 0 - 8.8-10.5 HA3 GLY 110 - HB3 GLU 113 far 0 40 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 300 from c13no.peaks (2.01, 1.94, 29.28 ppm; 2.40 A): 2 out of 10 assignments used, quality = 1.00: * HB2 GLU 81 + HB3 GLU 81 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLU 113 + HB3 GLU 113 OK 47 47 100 100 1.8-1.8 1.8=100 QB GLU 76 - HB2 ARG 74 far 0 59 0 - 3.8-4.9 QB GLN 82 - HB3 GLU 81 far 0 92 0 - 4.0-5.6 QG PRO 75 - HB2 ARG 74 far 0 50 0 - 5.9-6.1 QG PRO 75 - HB3 GLU 81 far 0 65 0 - 6.8-8.4 HB2 GLU 113 - HB3 GLU 81 far 0 100 0 - 6.8-9.5 HB2 PRO 109 - HB3 GLU 113 far 0 30 0 - 7.7-8.4 HB2 GLU 81 - HB3 GLU 113 far 0 47 0 - 8.0-10.6 HG LEU 93 - HB3 GLU 113 far 0 37 0 - 9.7-13.2 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 9 assignments used, quality = 1.00: * HG2 GLU 81 + HB3 GLU 81 OK 100 100 100 100 2.3-3.0 3.0=100 QG GLN 82 - HB3 GLU 81 far 2 63 3 - 3.2-6.7 HG2 GLU 76 - HB2 ARG 74 far 0 43 0 - 4.1-7.3 HG2 GLU 85 - HB3 GLU 81 far 0 65 0 - 5.0-7.5 HG2 GLU 114 - HB3 GLU 113 far 0 25 0 - 5.5-6.3 HB2 PRO 58 - HB3 GLU 113 far 0 28 0 - 7.6-8.4 HG2 GLU 81 - HB3 GLU 113 far 0 47 0 - 8.5-11.7 HG2 GLU 85 - HB3 GLU 113 far 0 25 0 - 9.7-10.7 QG GLN 82 - HB2 ARG 74 far 0 48 0 - 9.9-12.8 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 11 assignments used, quality = 1.00: * QB GLN 82 + HA GLN 82 OK 100 100 100 100 2.2-2.5 2.5=100 QB ARG 70 - HA GLN 71 far 0 43 0 - 3.9-4.5 HG LEU 93 - HA LEU 89 far 0 82 0 - 4.0-7.5 HB2 GLU 81 - HA GLN 82 far 0 92 0 - 4.1-5.7 QG PRO 75 - HA GLN 71 far 0 53 0 - 6.3-7.2 HB2 GLU 113 - HA LEU 89 far 0 66 0 - 7.4-7.8 QG PRO 75 - HA GLN 82 far 0 96 0 - 8.1-8.7 QB GLU 76 - HA GLN 71 far 0 56 0 - 8.2-9.2 HB2 PRO 109 - HA LEU 89 far 0 79 0 - 8.4-8.9 HB2 GLU 113 - HA GLN 82 far 0 87 0 - 8.7-10.0 QB ARG 70 - HA GLN 82 far 0 83 0 - 9.2-10.5 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 6 assignments used, quality = 0.94: * QG GLN 82 + HA GLN 82 OK 91 100 100 91 2.2-3.1 3.3=87, 1056/2.9=30, ~1354=6 HG3 GLN 71 + HA GLN 71 OK 27 59 50 93 2.2-3.8 3.9=53, 272/3.0=39, 1.8/1355=36, ~271=26...(7) HG2 GLU 81 - HA GLN 82 far 0 63 0 - 3.7-6.6 QB GLU 90 - HA LEU 89 far 0 49 0 - 5.2-5.5 HG2 GLU 113 - HA LEU 89 far 0 62 0 - 7.0-8.0 HG2 GLU 113 - HA GLN 82 far 0 83 0 - 8.5-11.0 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 2.2-2.5 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 3 assignments used, quality = 1.00: * QG GLN 82 + QB GLN 82 OK 100 100 100 100 2.0-2.1 2.1=100 HG2 GLU 81 - QB GLN 82 far 0 63 0 - 3.7-6.7 HG2 GLU 113 - QB GLN 82 far 0 83 0 - 9.6-11.7 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 2 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 - 7.2-9.1 Violated in 0 structures by 0.00 A. Peak 311 from c13no.peaks (2.60, 3.66, 60.59 ppm; 3.87 A): 1 out of 2 assignments used, quality = 1.00: * HG2 MET 83 + HA MET 83 OK 100 100 100 100 2.3-2.8 4.1=85, 1.8/2971=82, 1068/2.9=60, 3.3/1640=48...(11) HB2 CYS 69 - HA MET 83 far 0 99 0 - 6.8-9.3 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 2.3-3.0 3.0=100 HB2 CYS 69 - HB2 MET 83 far 0 99 0 - 4.7-9.3 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 7 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 - 4.5-5.1 HB2 LEU 86 - HA LEU 84 far 0 98 0 - 5.7-6.3 HG2 ARG 70 - HA LEU 84 far 0 97 0 - 7.0-8.2 QD LYS 80 - HA LEU 84 far 0 93 0 - 7.6-8.8 HG LEU 89 - HA LEU 84 far 0 73 0 - 9.5-10.2 Violated in 0 structures by 0.00 A. Peak 317 from c13no.peaks (1.82, 3.76, 59.70 ppm; 3.71 A increased from 3.30 A): 1 out of 5 assignments used, quality = 1.00: * HG LEU 84 + HA LEU 84 OK 100 100 100 100 2.8-3.6 3.7=100 HG LEU 87 - HA LEU 84 far 0 97 0 - 4.4-5.0 HG LEU 86 - HA LEU 84 far 0 95 0 - 4.9-7.7 HG3 PRO 112 - HA LEU 84 far 0 100 0 - 7.7-8.3 HG2 GLN 91 - HA LEU 84 far 0 85 0 - 8.3-9.9 Violated in 0 structures by 0.00 A. Peak 318 from c13no.peaks (0.74, 3.76, 59.70 ppm; 3.09 A): 2 out of 5 assignments used, quality = 1.00: * QD1 LEU 84 + HA LEU 84 OK 99 100 100 99 1.9-2.1 816=69, 1080/3.0=45, ~321=28, 2997/2940=28...(16) QD1 LEU 87 + HA LEU 84 OK 98 100 100 98 2.2-2.6 3123=76, 3115/2940=29, 3.1/3131=28, 3097/3.0=26...(15) QD1 LEU 65 - HA LEU 84 far 0 93 0 - 7.2-8.5 QD2 LEU 89 - HA LEU 84 far 0 100 0 - 8.7-9.2 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 0 65 0 - 3.9-4.5 HA LEU 62 - QB LEU 84 far 0 87 0 - 6.3-7.2 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 5 assignments used, quality = 0.95: * HG LEU 84 + QB LEU 84 OK 95 100 100 95 2.1-2.3 2.5=88, 3022/1079=18, 2993/2939=12, 3021/4.0=10...(10) HG LEU 86 - QB LEU 84 far 0 95 0 - 5.4-8.2 HG3 PRO 112 - QB LEU 84 far 0 100 0 - 5.7-6.5 HG LEU 87 - QB LEU 84 far 0 97 0 - 6.1-6.8 HG2 GLN 91 - QB LEU 84 far 0 85 0 - 7.7-9.3 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 2.4-2.6 2.3=100 QD1 LEU 87 - QB LEU 84 far 0 100 0 - 4.0-4.4 QD1 LEU 65 - QB LEU 84 far 0 93 0 - 5.9-7.0 QD2 LEU 89 - QB LEU 84 far 0 100 0 - 7.7-8.3 Violated in 0 structures by 0.00 A. Peak 323 from c13no.peaks (4.07, 4.07, 59.70 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 85 + HA GLU 85 OK 100 100 - 100 Peak 324 from c13no.peaks (2.12, 4.07, 59.70 ppm; 3.33 A): 1 out of 6 assignments used, quality = 1.00: * QB GLU 85 + HA GLU 85 OK 100 100 100 100 2.1-2.2 2.5=100 HB2 PRO 112 - HA GLU 85 far 0 71 0 - 3.8-4.5 QG GLU 90 - HA GLU 85 far 0 89 0 - 7.4-9.8 HG3 MET 83 - HA GLU 85 far 0 65 0 - 8.3-8.8 QB GLU 114 - HA GLU 85 far 0 98 0 - 8.5-8.9 QB GLU 67 - HA GLU 85 far 0 100 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 325 from c13no.peaks (2.26, 4.07, 59.70 ppm; 3.89 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 3.4-3.8 3.7=100 HB2 LEU 89 - HA GLU 85 far 0 99 0 - 4.6-5.9 HG3 GLU 114 - HA GLU 85 far 0 97 0 - 8.8-9.8 Violated in 0 structures by 0.00 A. Peak 326 from c13no.peaks (2.39, 4.07, 59.70 ppm; 3.90 A increased from 3.29 A): 1 out of 3 assignments used, quality = 1.00: * HG2 GLU 85 + HA GLU 85 OK 100 100 100 100 3.7-3.9 3.7=100 HG2 GLU 81 - HA GLU 85 far 0 65 0 - 6.7-8.6 HG2 GLU 114 - HA GLU 85 far 0 100 0 - 9.5-10.1 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 3 assignments used, quality = 1.00: * HA GLU 85 + QB GLU 85 OK 100 100 100 100 2.1-2.2 2.5=100 HA ALA 63 - QB GLU 85 far 0 63 0 - 7.9-10.0 HA GLU 114 - QB GLU 85 far 0 93 0 - 8.7-9.1 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 3 assignments used, quality = 1.00: * HG2 GLU 85 + QB GLU 85 OK 100 100 100 100 2.3-2.4 2.5=100 HG2 GLU 81 - QB GLU 85 far 0 65 0 - 4.9-6.3 HG2 GLU 114 - QB GLU 85 far 0 100 0 - 7.5-8.0 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 6 assignments used, quality = 1.00: * HB2 LEU 86 + HA LEU 86 OK 100 100 100 100 2.4-2.7 2.9=100 HG3 ARG 103 + HA ARG 103 OK 34 49 73 97 2.3-3.5 3544=63, 2.5/3552=42, 3562/3.0=30, ~448=29...(14) QB LEU 84 - HA LEU 86 far 0 98 0 - 6.6-6.8 QE MET 83 - HA LEU 86 far 0 98 0 - 8.2-8.6 HB2 ARG 108 - HA ARG 103 far 0 69 0 - 9.2-11.0 HG3 PRO 109 - HA ARG 103 far 0 57 0 - 9.5-11.1 Violated in 0 structures by 0.00 A. Peak 337 from c13no.peaks (1.81, 4.19, 58.51 ppm; 3.27 A): 1 out of 7 assignments used, quality = 0.94: * HG LEU 86 + HA LEU 86 OK 94 100 95 99 2.4-3.4 2.1/827=74, 3.6=72, 3075/3.0=37, ~3055=26...(9) HG2 ARG 103 - HA ARG 103 far 0 38 0 - 3.6-4.0 HG3 PRO 112 - HA LEU 86 far 0 90 0 - 6.2-7.4 HG LEU 87 - HA LEU 86 far 0 100 0 - 6.9-7.1 HB ILE 100 - HA ARG 103 far 0 65 0 - 7.6-7.9 HG LEU 84 - HA LEU 86 far 0 95 0 - 8.6-9.1 HG2 ARG 123 - HA ARG 103 far 0 57 0 - 9.7-13.5 Violated in 1 structures by 0.01 A. Peak 338 from c13no.peaks (0.67, 4.19, 58.51 ppm; 4.25 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 86 + HA LEU 86 OK 100 100 100 100 3.7-3.9 3.6=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 8 assignments used, quality = 1.00: * QD2 LEU 86 + HA LEU 86 OK 100 100 100 100 2.0-2.9 827=100, 2.1/337=58, 1098/3.0=41, ~3055=23...(9) QD1 LEU 122 - HA ARG 103 far 0 49 0 - 4.3-4.9 QG1 VAL 88 - HA LEU 86 far 0 89 0 - 4.5-6.9 QQG VAL 104 - HA ARG 103 far 0 54 0 - 4.6-4.7 QD2 LEU 122 - HA ARG 103 far 0 47 0 - 5.2-6.0 QG2 ILE 100 - HA ARG 103 far 0 64 0 - 5.5-5.8 QD1 ILE 100 - HA ARG 103 far 0 64 0 - 6.1-6.4 QD2 LEU 118 - HA ARG 103 far 0 42 0 - 7.5-8.3 Violated in 0 structures by 0.00 A. Peak 340 from c13no.peaks (4.19, 1.76, 41.68 ppm; 4.19 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 86 + HB2 LEU 86 OK 100 100 100 100 2.4-2.7 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 4 assignments used, quality = 1.00: * HG LEU 86 + HB2 LEU 86 OK 100 100 100 100 2.3-3.0 2.9=100 HG LEU 87 - HB2 LEU 86 far 0 100 0 - 4.9-6.0 HG LEU 84 - HB2 LEU 86 far 0 95 0 - 8.3-9.3 HG3 PRO 112 - HB2 LEU 86 far 0 90 0 - 8.6-9.6 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 2.1-2.6 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 3 assignments used, quality = 1.00: * QD2 LEU 86 + HB2 LEU 86 OK 100 100 100 100 2.1-3.2 3.1=100 QG1 VAL 88 - HB2 LEU 86 far 0 89 0 - 6.1-8.2 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 - 5.8-6.6 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 3.7-3.7 2.1/847=82, 4.3=67, 2.1/348=67, 3100/3.0=52...(11) HG LEU 86 - HA LEU 87 far 0 100 0 - 5.9-6.5 HG2 GLN 91 - HA LEU 87 far 0 60 0 - 6.4-7.8 QB ARG 48 - HA LEU 87 far 0 68 0 - 7.6-8.5 HG LEU 84 - HA LEU 87 far 0 97 0 - 7.7-9.4 HG3 PRO 112 - HA LEU 87 far 0 95 0 - 8.7-9.2 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 = 1.00: * QD1 LEU 87 + HA LEU 87 OK 100 100 100 100 3.1-3.4 3.9=91, 2.1/847=84, 2.1/347=71, 1104/3.0=64...(11) QD1 LEU 84 - HA LEU 87 far 0 100 0 - 6.3-6.9 QD2 LEU 89 - HA LEU 87 far 0 100 0 - 6.4-6.7 QD1 LEU 65 - HA LEU 87 far 0 93 0 - 6.9-8.6 Violated in 0 structures by 0.00 A. Peak 349 from c13no.peaks (1.00, 4.50, 57.82 ppm; 3.99 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 87 + HA LEU 87 OK 100 100 100 100 1.9-2.1 3.9=100 HG LEU 65 - HA LEU 87 far 0 76 0 - 7.6-10.5 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 2.5-2.6 3.0=100 HG LEU 84 - HB2 LEU 87 far 0 97 0 - 4.9-6.9 HG2 GLN 91 - HB2 LEU 87 far 0 60 0 - 5.7-7.7 HG LEU 86 - HB2 LEU 87 far 0 100 0 - 6.2-7.4 QB ARG 48 - HB2 LEU 87 far 0 68 0 - 7.3-8.7 HG3 PRO 112 - HB2 LEU 87 far 0 95 0 - 8.4-9.1 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 2.1-2.2 3.1=100 QD1 LEU 84 - HB2 LEU 87 far 0 100 0 - 3.9-4.7 QD1 LEU 65 - HB2 LEU 87 far 0 93 0 - 6.3-7.7 QD2 LEU 89 - HB2 LEU 87 far 0 100 0 - 7.9-8.0 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 3.2-3.2 3.1=100 HG LEU 65 - HB2 LEU 87 far 0 76 0 - 6.5-9.0 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 2.3-3.0 3.0=100 HB2 LEU 87 + HA VAL 88 OK 96 100 98 99 4.0-4.2 3107/3.0=58, 290/88=47, ~1119=44, 6.1=32...(11) 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 2.3-2.5 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 2.3-3.0 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 4 assignments used, quality = 1.00: * QG2 VAL 88 + HB VAL 88 OK 100 100 100 100 2.1-2.1 2.1=100 QG1 VAL 119 - HB2 PRO 126 far 0 77 0 - 8.4-15.6 QG1 VAL 119 - HB VAL 88 far 0 87 0 - 9.9-10.8 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 6 assignments used, quality = 1.00: * HB2 LEU 89 + HA LEU 89 OK 100 100 100 100 3.0-3.0 2.9=100 HG3 GLU 85 - HA GLN 82 far 0 80 0 - 3.7-5.0 HG3 GLU 85 - HA LEU 89 far 0 99 0 - 6.0-7.2 HG3 GLU 114 - HA LEU 89 far 0 100 0 - 7.9-9.1 HB2 LEU 89 - HA GLN 82 far 0 83 0 - 8.7-10.4 HB VAL 119 - HA LEU 89 far 0 100 0 - 10.0-11.8 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 9 assignments used, quality = 1.00: * HG LEU 89 + HA LEU 89 OK 100 100 100 100 2.8-3.7 3.7=100 QB LEU 84 - HA GLN 82 far 0 54 0 - 5.3-5.9 QD LYS 80 - HA GLN 82 far 0 77 0 - 6.2-8.6 HB2 ARG 78 - HA GLN 82 far 0 43 0 - 6.2-6.7 HG3 PRO 109 - HA LEU 89 far 0 89 0 - 6.4-7.5 QB LEU 84 - HA LEU 89 far 0 73 0 - 7.3-7.8 HB2 LEU 62 - HA LEU 89 far 0 81 0 - 7.4-9.2 HG LEU 89 - HA GLN 82 far 0 83 0 - 9.4-11.4 Violated in 0 structures by 0.00 A. Peak 364 from c13no.peaks (0.81, 3.94, 59.00 ppm; 3.88 A increased from 3.45 A): 1 out of 4 assignments used, quality = 1.00: * QD1 LEU 89 + HA LEU 89 OK 100 100 100 100 3.4-3.9 859=100, 2.1/856=90, 3196/3.0=49, ~3198=32...(7) QD2 LEU 93 - HA LEU 89 far 0 87 0 - 4.8-5.7 QD1 LEU 89 - HA GLN 82 far 0 83 0 - 7.4-9.7 Violated in 2 structures by 0.00 A. Peak 365 from c13no.peaks (0.74, 3.94, 59.00 ppm; 3.28 A): 1 out of 8 assignments used, quality = 1.00: * QD2 LEU 89 + HA LEU 89 OK 100 100 100 100 1.8-2.1 856=100, 2.1/859=51, 3198/3.0=37, 3185/3168=25...(9) QD1 LEU 65 - HA LEU 89 far 0 90 0 - 4.7-6.7 QD1 LEU 84 - HA GLN 82 far 0 82 0 - 6.1-6.8 QD1 LEU 87 - HA GLN 82 far 0 82 0 - 6.7-7.2 QD1 LEU 87 - HA LEU 89 far 0 100 0 - 7.4-7.5 QD1 LEU 84 - HA LEU 89 far 0 100 0 - 9.0-9.5 QD2 LEU 89 - HA GLN 82 far 0 83 0 - 9.2-10.1 Violated in 0 structures by 0.00 A. Peak 366 from c13no.peaks (3.94, 2.27, 42.58 ppm; 4.45 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 89 + HB2 LEU 89 OK 100 100 100 100 3.0-3.0 2.9=100 HA GLN 82 - HB2 LEU 89 far 0 89 0 - 8.7-10.4 HA ALA 115 - HB2 LEU 89 far 0 100 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 367 from c13no.peaks (2.27, 2.27, 42.58 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 89 + HB2 LEU 89 OK 100 100 - 100 Peak 368 from c13no.peaks (1.73, 2.27, 42.58 ppm; 3.98 A): 1 out of 4 assignments used, quality = 1.00: * HG LEU 89 + HB2 LEU 89 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 PRO 109 - HB2 LEU 89 far 0 89 0 - 7.2-9.1 QB LEU 84 - HB2 LEU 89 far 0 73 0 - 7.2-8.4 HB2 LEU 62 - HB2 LEU 89 far 0 81 0 - 9.6-11.9 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 2.0-2.5 3.1=100 QD2 LEU 93 - HB2 LEU 89 far 0 87 0 - 6.2-7.3 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 2.6-3.2 3.1=100 QD1 LEU 87 - HB2 LEU 89 far 0 100 0 - 5.7-6.6 QD1 LEU 65 - HB2 LEU 89 far 0 90 0 - 6.5-8.7 QD1 LEU 84 - HB2 LEU 89 far 0 100 0 - 8.2-9.5 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 1 assignment used, quality = 1.00: * QB GLU 90 + HA GLU 90 OK 100 100 100 100 2.3-2.5 2.5=100 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 3 assignments used, quality = 1.00: * QG GLU 90 + HA GLU 90 OK 100 100 100 100 2.2-3.0 3.4=100 QB GLU 85 - HA GLU 90 far 0 89 0 - 8.8-9.4 QB GLU 114 - HA GLU 90 far 0 68 0 - 9.3-10.2 Violated in 0 structures by 0.00 A. Peak 374 from c13no.peaks (4.04, 2.47, 30.18 ppm; 4.24 A): 1 out of 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 4 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 - 7.7-8.7 HG3 MET 83 - QB GLU 90 far 0 97 0 - 9.3-10.9 QB GLU 114 - QB GLU 90 far 0 68 0 - 9.7-10.8 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 2.3-2.5 2.5=100 HB3 LEU 87 - HA GLN 91 far 0 100 0 - 5.9-6.7 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 2 assignments used, quality = 1.00: * HG2 GLN 91 + HA GLN 91 OK 100 100 100 100 2.7-3.8 4.0=100 HG LEU 87 - HA GLN 91 far 0 60 0 - 8.2-9.0 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 4 assignments used, quality = 1.00: * HA GLN 91 + QB GLN 91 OK 100 100 100 100 2.3-2.5 2.5=100 HA PHE 92 + QB GLN 91 OK 76 76 100 100 3.7-4.3 5.2=86, 3230/3218=47, ~413=41, ~420=40...(10) HA PRO 112 - QB GLN 91 far 0 97 0 - 6.5-7.3 HA ARG 46 - QB GLN 91 far 0 97 0 - 8.7-9.4 Violated in 0 structures by 0.00 A. Peak 381 from c13no.peaks (1.69, 1.69, 29.86 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLN 91 + QB GLN 91 OK 100 100 - 100 Peak 382 from c13no.peaks (1.84, 1.69, 29.86 ppm; 3.75 A): 1 out of 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 - 5.7-6.5 QB ARG 66 - QB GLN 91 far 0 76 0 - 6.9-7.7 HG LEU 84 - QB GLN 91 far 0 85 0 - 7.1-10.0 HG3 PRO 112 - QB GLN 91 far 0 90 0 - 7.4-8.7 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 3.0-3.0 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 4 assignments used, quality = 1.00: * HA PHE 92 + HB2 PHE 92 OK 100 100 100 100 3.0-3.0 3.0=100 HA PRO 112 + HB2 PHE 92 OK 77 95 100 82 3.0-3.8 3744/3185=42, 3746/3238=35, 108/2.4=24, 3745/2277=24...(6) HA GLN 91 - HB2 PHE 92 far 0 76 0 - 5.7-5.9 HB3 SER 111 - HB2 PHE 92 far 0 100 0 - 8.6-9.4 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 6 assignments used, quality = 1.00: * HB2 LEU 93 + HA LEU 93 OK 100 100 100 100 2.6-3.0 2.9=100 HB3 GLN 101 - HA LEU 93 far 0 83 0 - 6.4-7.0 HB3 PRO 112 - HA LEU 93 far 0 78 0 - 6.8-8.3 HG LEU 118 - HA LEU 93 far 0 100 0 - 7.8-8.4 HB3 ARG 103 - HA LEU 93 far 0 93 0 - 9.6-11.5 HB2 LEU 65 - HA LEU 93 far 0 90 0 - 9.9-10.6 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 3 assignments used, quality = 1.00: * HG LEU 93 + HA LEU 93 OK 100 100 100 100 2.7-3.1 874=92, 2.1/881=82, 2.1/877=67, 3285/3.0=44...(17) HB2 PRO 109 - HA LEU 93 far 0 99 0 - 8.3-9.1 HB2 ARG 103 - HA LEU 93 far 0 100 0 - 9.3-9.8 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 3.8-3.8 3.9=100 HB3 LEU 96 - HA LEU 93 far 2 92 3 - 4.0-4.7 QD1 LEU 118 - HA LEU 93 far 0 100 0 - 5.8-6.3 QG1 VAL 88 - HA LEU 93 far 0 63 0 - 7.0-8.1 QD2 LEU 118 - HA LEU 93 far 0 83 0 - 7.3-8.0 Violated in 0 structures by 0.00 A. Peak 391 from c13no.peaks (0.80, 3.75, 57.75 ppm; 3.27 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 93 + HA LEU 93 OK 100 100 100 100 1.9-2.1 881=100, 2.1/389=51, 2.1/877=49, 3318/3332=48...(20) QD1 LEU 89 - HA LEU 93 far 0 87 0 - 5.8-7.7 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 2.6-3.0 2.9=100 HA3 GLY 94 - HB2 LEU 93 far 0 100 0 - 4.5-5.7 HA LEU 62 - HB2 LEU 93 far 0 60 0 - 9.1-10.5 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 3 assignments used, quality = 1.00: * HG LEU 93 + HB2 LEU 93 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 PRO 109 - HB2 LEU 93 far 0 99 0 - 7.4-9.0 HB2 GLU 113 - HB2 LEU 93 far 0 83 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 395 from c13no.peaks (0.93, 1.93, 41.68 ppm; 3.57 A): 1 out of 5 assignments used, quality = 1.00: * QD1 LEU 93 + HB2 LEU 93 OK 100 100 100 100 2.2-2.4 3.1=100 QG1 VAL 88 - HB2 LEU 93 far 0 63 0 - 6.1-7.3 QD1 LEU 118 - HB2 LEU 93 far 0 100 0 - 6.2-7.4 HB3 LEU 96 - HB2 LEU 93 far 0 92 0 - 6.6-7.3 QD2 LEU 118 - HB2 LEU 93 far 0 83 0 - 7.0-8.7 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 2.3-3.2 3.1=100 QD1 LEU 89 - HB2 LEU 93 poor 6 87 30 22 3.4-5.7 6.1/3277=18, 3195/4.0=5 Violated in 0 structures by 0.00 A. Peak 397 from c13no.peaks (3.79, 3.79, 46.54 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 94 + HA2 GLY 94 OK 100 100 - 100 Peak 398 from c13no.peaks (4.50, 4.50, 51.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 95 + HA ALA 95 OK 100 100 - 100 Peak 399 from c13no.peaks (1.61, 4.50, 51.90 ppm; 3.12 A): 1 out of 2 assignments used, quality = 1.00: * QB ALA 95 + HA ALA 95 OK 100 100 100 100 2.1-2.1 2.1=100 QG ARG 48 - HA ALA 95 far 0 99 0 - 6.0-9.3 Violated in 0 structures by 0.00 A. Peak 400 from c13no.peaks (4.50, 1.61, 20.52 ppm; 2.91 A): 1 out of 2 assignments used, quality = 1.00: * HA ALA 95 + QB ALA 95 OK 100 100 100 100 2.1-2.1 2.1=100 HA LEU 87 - QB ALA 95 far 0 100 0 - 8.9-9.5 Violated in 0 structures by 0.00 A. Peak 401 from c13no.peaks (1.61, 1.61, 20.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 95 + QB ALA 95 OK 100 100 - 100 Peak 402 from c13no.peaks (4.16, 4.16, 66.36 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 98 + HA PRO 98 OK 100 100 - 100 Peak 403 from c13no.peaks (2.40, 4.16, 66.36 ppm; 3.21 A): 1 out of 3 assignments used, quality = 1.00: * HB2 PRO 98 + HA PRO 98 OK 100 100 100 100 2.7-2.7 2.3=100 HG2 GLN 101 - HA PRO 98 far 0 71 0 - 4.5-5.3 QG GLN 105 - HA PRO 98 far 0 100 0 - 6.6-8.2 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 4 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 - 7.9-8.4 HG LEU 93 - HA PRO 98 far 0 99 0 - 8.9-12.0 HB VAL 104 - HA PRO 98 far 0 76 0 - 9.3-9.7 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 - 4.1-4.2 HA ALA 102 - HB2 PRO 98 far 0 60 0 - 7.0-7.5 HA ARG 103 - HB2 PRO 98 far 0 81 0 - 10.0-10.4 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 - 8.9-9.6 Violated in 0 structures by 0.00 A. Peak 409 from c13no.peaks (3.90, 2.40, 32.61 ppm; 4.08 A increased from 3.84 A): 1 out of 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 7 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 - 5.6-5.6 HA ARG 103 - HB VAL 104 far 0 53 0 - 5.9-6.0 HA ALA 102 - HB VAL 104 far 0 37 0 - 6.7-7.0 HA ALA 102 - HB3 PRO 98 far 0 60 0 - 7.5-8.1 HA GLU 99 - HB VAL 104 far 0 69 0 - 9.2-9.6 HA PRO 98 - HB VAL 104 far 0 74 0 - 9.3-9.7 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 6 assignments used, quality = 1.00: * HB2 PRO 98 + HB3 PRO 98 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLN 101 - HB VAL 104 far 0 45 0 - 5.5-7.1 QG GLN 105 - HB VAL 104 far 0 74 0 - 5.6-6.9 HG2 GLN 101 - HB3 PRO 98 far 0 71 0 - 6.3-7.4 QG GLN 105 - HB3 PRO 98 far 0 100 0 - 8.4-9.8 HB2 PRO 58 - HB VAL 104 far 0 72 0 - 8.8-9.3 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 - 6.8-7.3 Violated in 0 structures by 0.00 A. Peak 414 from c13no.peaks (4.15, 4.15, 59.94 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLU 99 + HA GLU 99 OK 100 100 - 100 HA PHE 50 + HA PHE 50 OK 80 80 - 100 Peak 415 from c13no.peaks (2.04, 4.15, 59.94 ppm; 2.80 A): 1 out of 5 assignments used, quality = 1.00: * QB GLU 99 + HA GLU 99 OK 100 100 100 100 2.2-2.3 2.5=100 HG LEU 68 - HA PHE 50 far 0 84 0 - 5.0-8.5 HB2 GLN 101 - HA GLU 99 far 0 97 0 - 5.4-5.7 HB3 PRO 97 - HA GLU 99 far 0 97 0 - 6.8-6.8 HG3 GLN 101 - HA GLU 99 far 0 99 0 - 7.1-7.3 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 1 assignment used, quality = 1.00: * QG GLU 99 + HA GLU 99 OK 100 100 100 100 2.6-3.3 3.4=100 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 - 4.0-4.3 HA PRO 98 - QB GLU 99 far 0 97 0 - 5.2-5.5 HA ALA 102 - QB GLU 99 far 0 85 0 - 7.1-7.5 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 3 assignments used, quality = 1.00: * QG GLU 99 + QB GLU 99 OK 100 100 100 100 2.0-2.1 2.1=100 HB VAL 88 - HB2 GLU 113 far 0 49 0 - 7.0-9.3 HB2 PRO 126 - QB GLU 99 far 0 68 0 - 8.1-18.9 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 3 assignments used, quality = 1.00: * HB ILE 100 + HA ILE 100 OK 100 100 100 100 3.0-3.0 3.0=100 HG2 ARG 103 + HA ILE 100 OK 32 87 38 97 2.8-4.1 3548=69, 3.0/3455=54, 1.8/3549=50, 5.6/737=25...(9) HG2 ARG 123 - HA ILE 100 far 0 99 0 - 5.8-10.1 Violated in 0 structures by 0.00 A. Peak 422 from c13no.peaks (0.90, 4.01, 63.38 ppm; 3.09 A): 2 out of 5 assignments used, quality = 1.00: * QG2 ILE 100 + HA ILE 100 OK 100 100 100 100 2.3-2.4 3.2=90, 3.0/2732=41, 1674/3.0=37, 3.2/424=37...(21) QD1 ILE 100 + HA ILE 100 OK 82 83 100 99 2.2-2.5 2732=57, 2.1/424=48, 3.0/1617=45, 2.1/3482=40...(17) QQG VAL 104 - HA ILE 100 far 0 63 0 - 4.2-4.5 HB3 LEU 96 - HA ILE 100 far 0 83 0 - 5.3-5.5 QD2 LEU 118 - HA ILE 100 far 0 92 0 - 8.0-8.7 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 3.6-3.7 3.9=100 HB3 LEU 122 - HA ILE 100 far 0 99 0 - 5.5-6.4 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 2.4-2.7 2734=87, 2.1/2732=73, 1.8/3482=64, 233/3.0=61...(18) Violated in 0 structures by 0.00 A. Peak 425 from c13no.peaks (0.88, 4.01, 63.38 ppm; 3.09 A): 2 out of 5 assignments used, quality = 1.00: * QD1 ILE 100 + HA ILE 100 OK 99 100 100 99 2.2-2.5 2732=68, 2.1/424=48, 3.0/1617=45, 2.1/3482=40...(17) QG2 ILE 100 + HA ILE 100 OK 83 83 100 100 2.3-2.4 3.2=90, 3.0/2732=41, 3.2/424=37, 3.2/3482=32...(21) QD1 LEU 122 - HA ILE 100 poor 19 97 20 - 2.9-3.8 QD2 LEU 122 - HA ILE 100 far 14 96 15 - 2.6-3.4 QQG VAL 104 - HA ILE 100 far 0 99 0 - 4.2-4.5 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 2 assignments used, quality = 1.00: * HA ILE 100 + HB ILE 100 OK 100 100 100 100 3.0-3.0 3.0=100 HA PHE 92 - HB ILE 100 far 0 87 0 - 9.2-9.9 Violated in 0 structures by 0.00 A. Peak 427 from c13no.peaks (1.81, 1.81, 38.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB ILE 100 + HB ILE 100 OK 100 100 - 100 Peak 428 from c13no.peaks (0.90, 1.81, 38.78 ppm; 2.97 A): 2 out of 5 assignments used, quality = 1.00: * QG2 ILE 100 + HB ILE 100 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 96 + HB ILE 100 OK 77 83 100 93 2.6-2.8 3.2/3463=25, 3.2/3464=24, 3412/3483=21, 4.8/3378=18...(21) QD1 ILE 100 - HB ILE 100 far 2 83 3 - 3.0-3.2 QQG VAL 104 - HB ILE 100 far 0 63 0 - 4.1-4.6 QD2 LEU 118 - HB ILE 100 far 0 92 0 - 8.5-9.2 Violated in 0 structures by 0.00 A. Peak 429 from c13no.peaks (1.58, 1.81, 38.78 ppm; 3.39 A): 1 out of 2 assignments used, quality = 1.00: * HG12 ILE 100 + HB ILE 100 OK 100 100 100 100 2.2-2.3 2.9=100 HB3 LEU 122 - HB ILE 100 far 0 99 0 - 8.1-8.5 Violated in 0 structures by 0.00 A. Peak 430 from c13no.peaks (1.17, 1.81, 38.78 ppm; 3.82 A): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 100 + HB ILE 100 OK 100 100 100 100 2.6-2.7 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): 1 out of 5 assignments used, quality = 0.83: QG2 ILE 100 + HB ILE 100 OK 83 83 100 100 2.1-2.1 2.1=100 ! QD1 ILE 100 - HB ILE 100 far 3 100 3 - 3.0-3.2 QQG VAL 104 - HB ILE 100 far 0 99 0 - 4.1-4.6 QD1 LEU 122 - HB ILE 100 far 0 97 0 - 4.5-5.2 QD2 LEU 122 - HB ILE 100 far 0 96 0 - 4.6-5.1 Violated in 0 structures by 0.00 A. Peak 432 from c13no.peaks (3.56, 3.56, 60.67 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLN 101 + HA GLN 101 OK 100 100 - 100 Peak 433 from c13no.peaks (2.06, 3.56, 60.67 ppm; 3.19 A): 1 out of 5 assignments used, quality = 1.00: * HB2 GLN 101 + HA GLN 101 OK 100 100 100 100 3.0-3.0 3.0=100 HG3 GLN 101 - HA GLN 101 far 5 100 5 - 3.0-3.5 QB GLU 99 - HA GLN 101 far 0 97 0 - 7.2-7.5 HB3 PRO 97 - HA GLN 101 far 0 78 0 - 7.8-8.0 HB3 PRO 58 - HA GLN 101 far 0 87 0 - 9.9-10.5 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 2 assignments used, quality = 0.98: * HG2 GLN 101 + HA GLN 101 OK 98 98 100 100 2.1-3.6 656=97, 1.8/4089=68, 4109/2.9=50, 3324/3331=39...(24) QG GLU 99 - HA GLN 101 far 0 65 0 - 6.5-7.2 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 1 assignment used, quality = 1.00: * HA GLN 101 + HB2 GLN 101 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 436 from c13no.peaks (2.06, 2.06, 29.70 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 GLN 101 + HB2 GLN 101 OK 100 100 - 100 HB2 GLU 125 + HB2 GLU 125 OK 84 84 - 100 Peak 437 from c13no.peaks (2.37, 2.06, 29.70 ppm; 3.04 A increased from 2.86 A): 1 out of 4 assignments used, quality = 0.98: * HG2 GLN 101 + HB2 GLN 101 OK 98 98 100 100 2.5-2.9 2.9=100 QG GLU 99 - HB2 GLN 101 far 0 65 0 - 5.5-6.7 HB2 PRO 58 - HB2 GLU 125 far 0 46 0 - 8.4-16.9 QG GLU 99 - HB2 GLU 125 far 0 49 0 - 8.5-14.6 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 2 assignments used, quality = 1.00: * QB ALA 102 + HA ALA 102 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 118 - HA ALA 102 far 0 83 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 440 from c13no.peaks (4.13, 1.45, 18.62 ppm; 2.56 A): 1 out of 3 assignments used, quality = 1.00: * HA ALA 102 + QB ALA 102 OK 100 100 100 100 2.1-2.1 2.1=100 HA GLU 99 - QB ALA 102 far 0 85 0 - 3.0-3.4 HA PRO 98 - QB ALA 102 far 0 60 0 - 4.3-4.7 Violated in 0 structures by 0.00 A. Peak 441 from c13no.peaks (1.45, 1.45, 18.62 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB ALA 102 + QB ALA 102 OK 100 100 - 100 QB ALA 42 + QB ALA 42 OK 66 66 - 100 Peak 442 from c13no.peaks (4.18, 4.18, 58.27 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ARG 103 + HA ARG 103 OK 100 100 - 100 HA LEU 86 + HA LEU 86 OK 66 66 - 100 Peak 443 from c13no.peaks (2.00, 4.18, 58.27 ppm; 2.99 A): 1 out of 8 assignments used, quality = 1.00: * HB2 ARG 103 + HA ARG 103 OK 100 100 100 100 2.3-3.0 3.0=100 QB GLN 82 - HA LEU 86 far 0 69 0 - 7.0-7.9 HB3 PRO 126 - HA ARG 103 far 0 93 0 - 8.7-22.4 HB2 GLU 81 - HA LEU 86 far 0 54 0 - 9.0-10.6 HG LEU 93 - HA LEU 86 far 0 69 0 - 9.1-12.1 QB ARG 123 - HA ARG 103 far 0 78 0 - 9.2-10.9 HB2 GLU 113 - HA LEU 86 far 0 49 0 - 9.3-10.6 HG LEU 93 - HA ARG 103 far 0 100 0 - 9.5-11.9 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 7 assignments used, quality = 1.00: * HB3 ARG 103 + HA ARG 103 OK 100 100 100 100 2.3-2.8 3.0=100 HB3 PRO 112 - HA LEU 86 far 0 67 0 - 5.7-6.8 HG LEU 122 - HA ARG 103 far 0 85 0 - 7.5-8.1 HG LEU 118 - HA ARG 103 far 0 85 0 - 8.7-9.6 HB3 GLU 81 - HA LEU 86 far 0 43 0 - 8.8-10.7 HB2 LEU 93 - HA LEU 86 far 0 58 0 - 9.0-9.8 HB3 GLU 125 - HA ARG 103 far 0 83 0 - 9.3-18.3 Violated in 0 structures by 0.00 A. Peak 445 from c13no.peaks (3.24, 4.18, 58.27 ppm; 3.92 A): 1 out of 3 assignments used, quality = 1.00: * QD ARG 103 + HA ARG 103 OK 100 100 100 100 2.1-2.5 3552=99, 2.5/3544=74, 3560/3.0=49, 3561/3.6=41...(14) HD2 ARG 108 - HA ARG 103 far 0 65 0 - 8.2-10.3 HD3 PRO 97 - HA ARG 103 far 0 99 0 - 9.6-10.1 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 2.3-3.0 3.0=100 HA LEU 118 - HB2 ARG 103 far 0 97 0 - 7.3-8.9 HA PRO 98 - HB2 ARG 103 far 0 81 0 - 7.9-8.4 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 = 0.87: * HG2 ARG 103 + HB2 ARG 103 OK 87 100 100 87 2.3-2.4 3.0=66, ~3544=15, 4.8/3568=14, ~3552=10...(11) HB2 LEU 122 - HB2 ARG 103 far 0 92 0 - 4.6-6.2 HB ILE 100 - HB2 ARG 103 far 0 87 0 - 4.9-5.5 HG2 ARG 123 - HB2 ARG 103 far 0 97 0 - 7.0-11.0 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 2.4-3.5 3.3=100 HD3 PRO 97 - HB2 ARG 103 far 0 99 0 - 7.0-7.7 HD2 ARG 108 - HB2 ARG 103 far 0 65 0 - 9.8-11.7 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 2.4-2.4 3.0=100 HB2 PRO 109 - HA VAL 104 far 0 71 0 - 5.6-6.3 HB3 GLN 101 - HA VAL 104 far 0 92 0 - 7.6-8.0 HB3 PRO 126 - HA VAL 104 far 0 90 0 - 8.6-22.4 QB ARG 123 - HA VAL 104 far 0 99 0 - 9.0-10.5 Violated in 0 structures by 0.00 A. Peak 452 from c13no.peaks (0.87, 3.80, 65.63 ppm; 2.92 A): 1 out of 5 assignments used, quality = 1.00: * QQG VAL 104 + HA VAL 104 OK 100 100 100 100 2.3-2.3 2.3=100 QD1 LEU 122 - HA VAL 104 far 0 100 0 - 3.7-4.7 QG2 ILE 100 - HA VAL 104 far 0 63 0 - 4.5-5.0 QD2 LEU 122 - HA VAL 104 far 0 100 0 - 5.7-7.0 QD1 ILE 100 - HA VAL 104 far 0 99 0 - 6.0-6.6 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 5 assignments used, quality = 1.00: * HA VAL 104 + HB VAL 104 OK 100 100 100 100 2.4-2.4 3.0=100 HD2 PRO 97 - HB3 PRO 98 far 0 53 0 - 8.2-8.2 HD2 PRO 97 - HB VAL 104 far 0 81 0 - 8.4-8.9 HA2 GLY 94 - HB VAL 104 far 0 98 0 - 9.0-9.7 HA2 GLY 94 - HB3 PRO 98 far 0 70 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 455 from c13no.peaks (1.97, 1.97, 32.55 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB VAL 104 + HB VAL 104 OK 100 100 - 100 HB3 PRO 98 + HB3 PRO 98 OK 49 49 - 100 Peak 456 from c13no.peaks (0.87, 1.97, 32.55 ppm; 2.86 A): 1 out of 9 assignments used, quality = 1.00: * QQG VAL 104 + HB VAL 104 OK 100 100 100 100 1.9-1.9 1.9=100 QG2 ILE 100 - HB VAL 104 far 3 63 5 - 2.9-3.4 QD1 LEU 122 - HB VAL 104 far 0 100 0 - 3.6-4.4 QD1 ILE 100 - HB VAL 104 far 0 99 0 - 5.0-5.5 QD2 LEU 122 - HB VAL 104 far 0 100 0 - 5.3-6.4 QQG VAL 104 - HB3 PRO 98 far 0 74 0 - 8.0-8.3 QG2 ILE 100 - HB3 PRO 98 far 0 39 0 - 8.2-8.3 QD1 ILE 100 - HB3 PRO 98 far 0 71 0 - 8.8-9.0 QD2 LEU 122 - HB3 PRO 98 far 0 73 0 - 9.8-10.6 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 2.4-2.5 2.5=100 HG2 PRO 109 - HA GLN 105 far 0 97 0 - 6.0-6.7 QB GLU 114 - HA GLN 105 far 0 85 0 - 8.7-9.3 HB2 LEU 118 - HA GLN 105 far 0 68 0 - 8.9-9.6 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 = 0.97: * QG GLN 105 + HA GLN 105 OK 97 100 100 97 2.1-2.6 3.3=89, 3605/3.0=40, ~1216=25, 2.3/517=23...(6) HG2 GLN 101 - HA GLN 105 far 0 68 0 - 7.4-7.9 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 2 assignments used, quality = 1.00: * HA GLN 105 + QB GLN 105 OK 100 100 100 100 2.4-2.5 2.5=100 QA GLY 106 - QB GLN 105 far 0 78 0 - 3.6-3.7 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 - 6.1-6.6 HB2 PRO 98 - QB GLN 105 far 0 100 0 - 8.9-9.6 Violated in 0 structures by 0.00 A. Peak 464 from c13no.peaks (3.95, 3.95, 46.37 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QA GLY 106 + QA GLY 106 OK 100 100 - 100 QA GLY 121 + QA GLY 121 OK 43 43 - 100 Peak 465 from c13no.peaks (4.33, 4.33, 55.72 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA GLN 107 + HA GLN 107 OK 100 100 - 100 HA ALA 61 + HA ALA 61 OK 91 91 - 100 HA ARG 108 + HA ARG 108 OK 54 54 - 100 Peak 466 from c13no.peaks (2.30, 4.33, 55.72 ppm; 3.11 A): 2 out of 6 assignments used, quality = 1.00: * QB GLN 107 + HA GLN 107 OK 100 100 100 100 2.2-2.5 2.5=100 HB2 GLN 64 + HA ALA 61 OK 23 84 35 80 2.9-3.7 264/71=30, 3.0/2349=27, 2330=27, 3.0/2329=17...(7) QB GLN 107 - HA ARG 108 far 0 61 0 - 4.3-5.1 HB VAL 88 - HA ALA 61 far 0 67 0 - 7.4-10.8 HB2 PRO 126 - HA GLN 107 far 0 95 0 - 9.4-26.8 HG3 GLU 114 - HA ARG 108 far 0 30 0 - 9.6-9.8 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 3 assignments used, quality = 1.00: * QG GLN 107 + HA GLN 107 OK 100 100 100 100 2.2-3.4 3.4=100 QG GLN 107 - HA ARG 108 far 3 61 5 - 3.6-6.3 HG3 GLN 59 - HA ALA 61 far 0 91 0 - 8.6-8.9 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 2.2-2.5 2.5=100 HA ARG 108 - QB GLN 107 far 0 96 0 - 4.3-5.1 HA LEU 122 - QB GLN 107 far 0 89 0 - 8.2-9.7 HB2 SER 111 - QB GLN 107 far 0 87 0 - 9.3-10.9 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 2.0-2.0 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 HB VAL 104 - HA PRO 109 far 0 71 0 - 7.8-8.2 HG LEU 93 - HA PRO 109 far 0 99 0 - 7.9-9.3 HB2 GLU 113 - HA PRO 109 far 0 68 0 - 8.8-9.2 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 4 assignments used, quality = 0.97: QB GLU 114 + HA PRO 109 OK 97 99 100 98 2.9-3.2 3856=65, 477/2.3=50, 2.5/3867=44, 3857/553=41...(9) ! HG2 PRO 109 - HA PRO 109 far 0 100 0 - 3.9-4.0 HB2 LEU 118 - HA PRO 109 far 0 92 0 - 6.2-7.0 QB GLN 105 - HA PRO 109 far 0 97 0 - 9.0-9.6 Violated in 0 structures by 0.00 A. Peak 474 from c13no.peaks (3.66, 4.46, 62.99 ppm; 4.96 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 109 + HA PRO 109 OK 100 100 100 100 3.6-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 475 from c13no.peaks (4.46, 1.99, 32.18 ppm; 3.61 A): 2 out of 2 assignments used, quality = 1.00: * HA PRO 109 + HB2 PRO 109 OK 100 100 100 100 2.3-2.3 2.3=100 HA PRO 126 + HB3 PRO 126 OK 66 66 100 100 2.3-2.3 2.3=100 Violated in 0 structures by 0.00 A. Peak 476 from c13no.peaks (1.99, 1.99, 32.18 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 PRO 109 + HB2 PRO 109 OK 100 100 - 100 HB3 PRO 126 + HB3 PRO 126 OK 95 95 - 100 Peak 477 from c13no.peaks (2.10, 1.99, 32.18 ppm; 2.54 A): 2 out of 10 assignments used, quality = 0.90: QB GLU 114 + HB2 PRO 109 OK 74 99 100 75 2.0-2.3 473/2.3=29, 1282/3704=23, 3880/3689=19, 3857/3702=12...(9) * HG2 PRO 109 + HB2 PRO 109 OK 60 100 60 100 2.3-3.0 2.3=100 HB2 LEU 118 - HB2 PRO 109 far 0 92 0 - 4.9-5.5 HB2 LEU 118 - HB3 PRO 126 far 0 88 0 - 5.8-20.5 HG3 PRO 97 - HB3 PRO 126 far 0 97 0 - 7.1-20.4 QB GLN 59 - HB3 PRO 126 far 0 97 0 - 7.1-19.8 HB2 GLU 60 - HB3 PRO 126 far 0 78 0 - 8.7-22.0 QB GLN 105 - HB2 PRO 109 far 0 97 0 - 8.8-9.2 HB2 PRO 112 - HB2 PRO 109 far 0 99 0 - 8.9-9.3 QB GLU 85 - HB2 PRO 109 far 0 89 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 478 from c13no.peaks (3.66, 1.99, 32.18 ppm; 4.36 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 109 + HB2 PRO 109 OK 100 100 100 100 3.0-3.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 480 from c13no.peaks (3.82, 4.28, 45.43 ppm; 2.90 A): 1 out of 3 assignments used, quality = 1.00: * HA3 GLY 110 + HA2 GLY 110 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 PRO 112 - HA2 GLY 110 far 0 95 0 - 6.3-6.6 HA VAL 104 - HA2 GLY 110 far 0 78 0 - 9.4-10.1 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: * HA2 GLY 110 + HA3 GLY 110 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 SER 111 - HA3 GLY 110 far 0 60 0 - 5.0-5.9 Violated in 0 structures by 0.00 A. Peak 482 from c13no.peaks (3.82, 3.82, 45.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 110 + HA3 GLY 110 OK 100 100 - 100 Peak 483 from c13no.peaks (3.98, 3.98, 66.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 112 + HA PRO 112 OK 100 100 - 100 Peak 484 from c13no.peaks (2.10, 3.98, 66.42 ppm; 3.65 A): 1 out of 6 assignments used, quality = 1.00: * HB2 PRO 112 + HA PRO 112 OK 100 100 100 100 2.7-2.7 2.3=100 QB GLU 114 - HA PRO 112 far 0 90 0 - 4.9-5.3 HG2 PRO 109 - HA PRO 112 far 0 99 0 - 5.3-6.4 QB GLU 85 - HA PRO 112 far 0 71 0 - 5.6-6.3 HB3 PRO 58 - HA PRO 112 far 0 76 0 - 8.2-8.8 QB GLN 59 - HA PRO 112 far 0 96 0 - 9.1-9.9 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 4.0-4.0 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 HA PHE 92 - HB2 PRO 112 far 0 95 0 - 6.1-7.3 HA GLN 59 - HB2 PRO 112 far 0 73 0 - 6.5-7.3 HB3 SER 111 - HB2 PRO 112 far 0 93 0 - 6.7-7.1 HA GLN 91 - HB2 PRO 112 far 0 97 0 - 8.4-9.5 HA GLN 71 - HB3 PRO 38 far 0 87 0 - 8.8-11.8 HA GLN 82 - HB2 PRO 112 far 0 65 0 - 9.2-10.2 HA ARG 46 - HB3 PRO 38 far 0 87 0 - 9.4-11.0 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 2.7-2.7 2.3=100 HB3 CYS 69 - HB2 PRO 112 far 0 63 0 - 9.2-11.0 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 7 assignments used, quality = 1.00: * HB2 GLU 113 + HA GLU 113 OK 100 100 100 100 2.9-3.0 3.0=100 HG LEU 68 - HA ARG 66 far 0 37 0 - 6.5-8.0 HB2 GLU 81 - HA ARG 66 far 0 57 0 - 7.2-9.1 HB2 PRO 109 - HA GLU 113 far 0 68 0 - 7.7-8.0 HG LEU 93 - HA GLU 113 far 0 83 0 - 7.8-11.3 HB2 GLU 81 - HA GLU 113 far 0 100 0 - 8.5-11.2 QB GLN 82 - HA ARG 66 far 0 44 0 - 9.3-10.1 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 = 1.00: * HG3 GLU 113 + HA GLU 113 OK 100 100 100 100 2.3-3.4 1431=100, 3850/3.0=60, 3820/2.9=41, ~1266=28...(14) HG3 PRO 58 - HA GLU 113 far 0 60 0 - 6.4-7.4 HG3 GLU 67 - HA ARG 66 far 0 26 0 - 6.5-7.2 HG3 GLU 81 - HA ARG 66 far 0 57 0 - 7.1-10.3 HB2 MET 83 - HA ARG 66 far 0 57 0 - 7.1-8.9 HG3 GLU 113 - HA ARG 66 far 0 58 0 - 9.1-10.6 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 7 assignments used, quality = 1.00: * HG2 GLU 113 + HA GLU 113 OK 100 100 100 100 2.0-2.8 3.6=100 HG3 GLN 59 - HA GLU 113 far 0 90 0 - 4.2-7.4 HG3 GLN 71 - HA ARG 66 far 0 47 0 - 8.2-9.6 HG2 GLU 113 - HA ARG 66 far 0 58 0 - 8.3-10.2 HG3 GLN 64 - HA ARG 66 far 0 46 0 - 8.7-9.1 QG GLN 82 - HA ARG 66 far 0 41 0 - 9.2-11.1 QB GLU 90 - HA ARG 66 far 0 56 0 - 9.5-10.3 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 12 assignments used, quality = 1.00: * HA GLU 113 + HB2 GLU 113 OK 100 100 100 100 2.9-3.0 3.0=100 HD3 PRO 112 - HB2 GLU 113 far 0 99 0 - 5.6-5.8 HA LYS 80 - HB2 GLU 81 far 0 64 0 - 5.8-6.6 HD2 PRO 97 - QB GLU 99 far 0 42 0 - 6.1-7.1 HA ARG 66 - HB2 GLU 81 far 0 67 0 - 7.2-9.1 HA LEU 62 - HB2 GLU 113 far 0 89 0 - 8.1-9.2 HD3 PRO 112 - HB2 GLU 81 far 0 64 0 - 8.3-10.1 HA GLU 113 - HB2 GLU 81 far 0 67 0 - 8.5-11.2 HA3 GLY 110 - HB2 GLU 113 far 0 81 0 - 9.0-9.6 HD2 PRO 126 - QB GLU 99 far 0 36 0 - 9.3-16.2 HA VAL 104 - QB GLU 99 far 0 59 0 - 9.6-10.1 HA LEU 62 - HB2 GLU 81 far 0 53 0 - 9.6-12.2 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 6 assignments used, quality = 1.00: * HG3 GLU 113 + HB2 GLU 113 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 GLU 81 + HB2 GLU 81 OK 66 66 100 100 2.3-3.0 3.0=100 HG3 GLU 113 - HB2 GLU 81 far 0 67 0 - 6.4-9.2 HB2 MET 83 - HB2 GLU 81 far 0 66 0 - 7.0-8.8 HG3 GLU 81 - HB2 GLU 113 far 0 100 0 - 8.0-10.9 HG3 PRO 58 - HB2 GLU 113 far 0 60 0 - 9.2-10.2 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 5 assignments used, quality = 1.00: * HG2 GLU 113 + HB2 GLU 113 OK 100 100 100 100 2.4-2.9 3.0=100 QG GLN 82 - HB2 GLU 81 far 0 49 0 - 3.6-7.4 HG2 GLU 113 - HB2 GLU 81 far 0 67 0 - 5.7-9.2 HG3 GLN 59 - HB2 GLU 113 far 0 90 0 - 6.6-9.9 QG GLN 82 - HB2 GLU 113 far 0 83 0 - 9.4-11.5 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 9 assignments used, quality = 0.99: * HG3 GLU 114 + HA GLU 114 OK 99 100 100 99 2.5-2.8 1446=80, 1.8/504=55, 3864/3.0=41, ~1276=26...(9) QG GLU 54 - HA TYR 52 far 0 67 0 - 5.8-6.2 HB2 GLN 64 - HA TYR 52 far 0 60 0 - 6.9-7.8 HG2 PRO 97 - HA TYR 52 far 0 59 0 - 7.3-9.4 QB GLN 107 - HA GLU 114 far 0 60 0 - 7.4-8.4 HB VAL 119 - HA GLU 114 far 0 100 0 - 7.8-9.9 HB VAL 119 - HA TYR 52 far 0 69 0 - 8.2-9.2 HG2 PRO 58 - HA TYR 52 far 0 65 0 - 8.4-9.1 HG2 PRO 58 - HA GLU 114 far 0 98 0 - 8.6-9.2 Violated in 0 structures by 0.00 A. Peak 503 from c13no.peaks (2.11, 4.09, 59.29 ppm; 3.09 A): 1 out of 10 assignments used, quality = 1.00: * QB GLU 114 + HA GLU 114 OK 100 100 100 100 2.3-2.5 2.5=100 HG2 PRO 109 - HA GLU 114 far 0 99 0 - 5.7-6.5 HB2 LEU 118 - HA GLU 114 far 0 99 0 - 6.1-6.8 HB2 GLU 60 - HA TYR 52 far 0 61 0 - 6.6-7.8 HB2 PRO 112 - HA GLU 114 far 0 90 0 - 7.5-7.7 HG3 PRO 97 - HA TYR 52 far 0 59 0 - 7.9-8.5 HB3 GLN 64 - HA TYR 52 far 0 38 0 - 8.2-9.3 QB GLU 85 - HA GLU 114 far 0 98 0 - 8.7-9.1 QB GLN 59 - HA GLU 114 far 0 100 0 - 8.8-9.5 QB GLN 59 - HA TYR 52 far 0 68 0 - 9.1-9.6 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 5 assignments used, quality = 1.00: * HG2 GLU 114 + HA GLU 114 OK 100 100 100 100 3.7-3.8 1444=91, 1.8/502=87, 3869/3.0=58, 3870/3.6=36...(8) HB2 PRO 58 - HA TYR 52 far 0 68 0 - 7.3-7.9 HG2 GLU 60 - HA TYR 52 far 0 56 0 - 7.5-9.0 HB2 PRO 58 - HA GLU 114 far 0 100 0 - 8.0-8.1 HG2 GLN 101 - HA TYR 52 far 0 56 0 - 9.6-10.8 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 2 assignments used, quality = 1.00: * HA GLU 114 + QB GLU 114 OK 100 100 100 100 2.3-2.5 2.5=100 HA GLU 85 - QB GLU 114 far 0 93 0 - 8.5-8.9 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 6 assignments used, quality = 1.00: * HG3 GLU 114 + QB GLU 114 OK 100 100 100 100 2.4-2.5 2.5=100 QB GLN 107 - QB GLU 114 far 0 60 0 - 5.4-6.3 HB VAL 119 - QB GLU 114 far 0 100 0 - 7.6-9.4 HB2 LEU 89 - QB GLU 114 far 0 100 0 - 7.6-8.4 HG3 GLU 85 - QB GLU 114 far 0 97 0 - 8.4-9.4 HG2 PRO 58 - QB GLU 114 far 0 98 0 - 9.1-9.6 Violated in 0 structures by 0.00 A. Peak 511 from c13no.peaks (2.11, 2.11, 30.97 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLU 114 + QB GLU 114 OK 100 100 - 100 Peak 512 from c13no.peaks (2.39, 2.11, 30.97 ppm; 3.26 A): 1 out of 4 assignments used, quality = 1.00: * HG2 GLU 114 + QB GLU 114 OK 100 100 100 100 2.1-2.2 2.5=100 HB2 PRO 58 - QB GLU 114 far 0 100 0 - 8.2-8.5 QG GLN 105 - QB GLU 114 far 0 97 0 - 9.8-10.5 HG2 GLU 85 - QB GLU 114 far 0 100 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 513 from c13no.peaks (3.94, 3.94, 55.53 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ALA 115 + HA ALA 115 OK 100 100 - 100 HA ALA 116 + HA ALA 116 OK 88 88 - 100 Peak 514 from c13no.peaks (1.41, 3.94, 55.53 ppm; 3.10 A): 1 out of 4 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 - 3.8-3.9 HG LEU 62 - HA ALA 116 far 0 88 0 - 5.3-5.9 HG LEU 62 - HA ALA 115 far 0 96 0 - 8.2-9.0 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 5 assignments used, quality = 1.00: * HA ALA 115 + QB ALA 115 OK 100 100 100 100 2.1-2.1 2.1=100 HA ALA 116 - QB ALA 115 far 0 96 0 - 3.8-3.9 HA LEU 89 - QB ALA 115 far 0 100 0 - 4.4-4.8 HA GLN 59 - QB ALA 115 far 0 85 0 - 7.2-7.8 QA GLY 106 - QB ALA 115 far 0 92 0 - 8.3-8.7 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 - 6.3-7.0 HA LEU 65 - QB ALA 116 far 0 99 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 520 from c13no.peaks (1.25, 1.25, 18.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 116 + QB ALA 116 OK 100 100 - 100 Peak 521 from c13no.peaks (4.24, 4.24, 55.12 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ALA 117 + HA ALA 117 OK 100 100 - 100 HA GLU 53 + HA GLU 53 OK 96 96 - 100 Peak 522 from c13no.peaks (1.52, 4.24, 55.12 ppm; 2.83 A): 1 out of 2 assignments used, quality = 1.00: * QB ALA 117 + HA ALA 117 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 96 - HA GLU 53 far 0 75 0 - 9.6-10.2 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 4 assignments used, quality = 1.00: * HA ALA 117 + QB ALA 117 OK 100 100 100 100 2.1-2.1 2.1=100 HA GLU 60 - QB ALA 63 poor 18 49 38 - 2.4-3.2 HA GLU 67 - QB ALA 63 far 0 31 0 - 6.2-7.0 HA THR 56 - QB ALA 63 far 0 57 0 - 8.3-9.0 Violated in 0 structures by 0.00 A. Peak 524 from c13no.peaks (1.52, 1.52, 18.31 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB ALA 117 + QB ALA 117 OK 100 100 - 100 QB ALA 63 + QB ALA 63 OK 35 35 - 100 Peak 525 from c13no.peaks (4.19, 4.19, 57.59 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 118 + HA LEU 118 OK 100 100 - 100 Peak 526 from c13no.peaks (2.12, 4.19, 57.59 ppm; 3.70 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LEU 118 + HA LEU 118 OK 100 100 100 100 2.2-2.3 3.0=100 QB GLU 114 - HA LEU 118 far 0 99 0 - 6.6-7.3 HG2 PRO 109 - HA LEU 118 far 0 92 0 - 7.2-9.4 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 1 assignment used, quality = 1.00: * HB3 LEU 118 + HA LEU 118 OK 100 100 100 100 2.6-2.7 3.0=100 Violated in 0 structures by 0.00 A. Peak 528 from c13no.peaks (1.93, 4.19, 57.59 ppm; 3.68 A increased from 3.46 A): 1 out of 4 assignments used, quality = 1.00: * HG LEU 118 + HA LEU 118 OK 100 100 100 100 3.6-3.6 888=81, 2.1/530=66, 3912/2.9=57, ~1305=32...(11) HG LEU 122 - HA LEU 118 far 0 100 0 - 4.8-5.3 HB3 ARG 103 - HA LEU 118 far 0 87 0 - 6.5-9.4 HB3 GLU 125 - HA LEU 118 far 0 100 0 - 7.4-15.4 Violated in 0 structures by 0.00 A. Peak 529 from c13no.peaks (0.93, 4.19, 57.59 ppm; 3.74 A increased from 2.99 A): 1 out of 3 assignments used, quality = 0.89: QD2 LEU 118 + HA LEU 118 OK 89 89 100 100 3.3-3.6 3.8=96, 2.1/528=70, 3916/2.9=54, ~3921=32...(10) ! QD1 LEU 118 - HA LEU 118 far 0 100 0 - 4.0-4.1 QD1 LEU 93 - HA LEU 118 far 0 100 0 - 8.9-9.8 Violated in 0 structures by 0.00 A. Peak 530 from c13no.peaks (0.91, 4.19, 57.59 ppm; 3.74 A increased from 2.99 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 118 + HA LEU 118 OK 100 100 100 100 3.3-3.6 3.8=96, 2.1/528=70, 1305/2.9=64, ~3921=32...(10) QD1 LEU 118 - HA LEU 118 far 0 89 0 - 4.0-4.1 QG2 ILE 100 - HA LEU 118 far 0 92 0 - 6.1-6.9 QD1 LEU 93 - HA LEU 118 far 0 83 0 - 8.9-9.8 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 2.2-2.3 3.0=100 HA ARG 103 - HB2 LEU 118 far 0 97 0 - 7.7-8.9 Violated in 0 structures by 0.00 A. Peak 532 from c13no.peaks (2.12, 2.12, 43.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 118 + HB2 LEU 118 OK 100 100 - 100 Peak 533 from c13no.peaks (1.47, 2.12, 43.00 ppm; 3.54 A): 1 out of 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 - 9.7-10.8 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 5 assignments used, quality = 1.00: * HG LEU 118 + HB2 LEU 118 OK 100 100 100 100 2.9-2.9 3.0=100 HB3 ARG 103 - HB2 LEU 118 far 0 87 0 - 5.5-8.9 HG LEU 122 - HB2 LEU 118 far 0 100 0 - 5.8-6.5 HB3 GLU 125 - HB2 LEU 118 far 0 100 0 - 9.3-17.3 HB3 GLU 113 - HB2 LEU 118 far 0 90 0 - 9.9-10.6 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 3 assignments used, quality = 1.00: * QD1 LEU 118 + HB2 LEU 118 OK 100 100 100 100 2.7-2.9 3.1=100 QD2 LEU 118 + HB2 LEU 118 OK 89 89 100 100 2.0-2.2 3.1=100 QD1 LEU 93 - HB2 LEU 118 far 0 100 0 - 7.5-8.5 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 4 assignments used, quality = 1.00: * QD2 LEU 118 + HB2 LEU 118 OK 100 100 100 100 2.0-2.2 3.1=100 QD1 LEU 118 + HB2 LEU 118 OK 89 89 100 100 2.7-2.9 3.1=100 QG2 ILE 100 - HB2 LEU 118 far 0 92 0 - 5.8-6.8 QD1 LEU 93 - HB2 LEU 118 far 0 83 0 - 7.5-8.5 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 2.6-2.7 3.0=100 HA ARG 103 - HB3 LEU 118 far 0 97 0 - 6.7-7.7 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 9 assignments used, quality = 1.00: * HB2 LEU 118 + HB3 LEU 118 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 PRO 109 - HB3 LEU 118 far 0 92 0 - 5.6-7.9 QB GLU 114 - HB3 LEU 118 far 0 99 0 - 6.3-7.0 QB GLN 105 - HB3 LEU 118 far 0 68 0 - 8.5-9.0 Violated in 0 structures by 0.00 A. Peak 539 from c13no.peaks (1.47, 1.47, 43.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 118 + HB3 LEU 118 OK 100 100 - 100 Peak 540 from c13no.peaks (1.93, 1.47, 43.00 ppm; 3.93 A): 1 out of 5 assignments used, quality = 1.00: * HG LEU 118 + HB3 LEU 118 OK 100 100 100 100 2.7-2.8 3.0=100 HB3 ARG 103 - HB3 LEU 118 far 0 87 0 - 4.3-7.3 HG LEU 122 - HB3 LEU 118 far 0 100 0 - 4.4-5.0 HB3 GLU 125 - HB3 LEU 118 far 0 100 0 - 8.8-16.1 Violated in 0 structures by 0.00 A. Peak 541 from c13no.peaks (0.93, 1.47, 43.00 ppm; 3.27 A): 2 out of 6 assignments used, quality = 1.00: * QD1 LEU 118 + HB3 LEU 118 OK 100 100 100 100 1.9-2.0 3.1=100 QD2 LEU 118 + HB3 LEU 118 OK 89 89 100 100 3.0-3.1 3.1=100 QD1 LEU 93 - HB3 LEU 118 far 0 100 0 - 7.3-8.2 HB3 LEU 96 - HB3 LEU 118 far 0 96 0 - 8.9-9.7 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 9 assignments used, quality = 1.00: * QD2 LEU 118 + HB3 LEU 118 OK 100 100 100 100 3.0-3.1 3.1=100 QD1 LEU 118 + HB3 LEU 118 OK 89 89 100 100 1.9-2.0 3.1=100 QG2 ILE 100 - HB3 LEU 118 far 0 92 0 - 4.4-5.5 QD1 LEU 93 - HB3 LEU 118 far 0 83 0 - 7.3-8.2 HB3 LEU 96 - HB3 LEU 118 far 0 100 0 - 8.9-9.7 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 2.4-3.0 3.0=100 HG2 PRO 58 - HA VAL 119 far 0 98 0 - 5.3-5.6 QG GLU 54 - HA VAL 119 far 0 99 0 - 6.0-6.7 HG2 PRO 97 - HA VAL 119 far 0 93 0 - 6.8-7.7 QB GLN 107 - HA VAL 119 far 0 60 0 - 6.9-8.7 Violated in 0 structures by 0.00 A. Peak 545 from c13no.peaks (1.09, 3.49, 67.15 ppm; 3.33 A): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 119 + HA VAL 119 OK 100 100 100 100 2.1-2.4 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 2.4-3.2 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 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 548 from c13no.peaks (2.27, 2.27, 32.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB VAL 119 + HB VAL 119 OK 100 100 - 100 Peak 549 from c13no.peaks (1.09, 2.27, 32.13 ppm; 3.33 A): 1 out of 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 2.6-2.8 3.0=100 QB TYR 52 - HA ASP 120 far 0 83 0 - 8.6-9.4 Violated in 0 structures by 0.00 A. Peak 553 from c13no.peaks (2.72, 4.56, 57.40 ppm; 3.63 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 120 + HA ASP 120 OK 100 100 100 100 2.9-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 554 from c13no.peaks (4.56, 2.80, 41.55 ppm; 3.35 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 120 + HB2 ASP 120 OK 100 100 100 100 2.6-2.8 3.0=100 HA GLU 125 - HB2 ASP 120 far 0 68 0 - 7.2-12.6 Violated in 0 structures by 0.00 A. Peak 555 from c13no.peaks (2.80, 2.80, 41.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 120 + HB2 ASP 120 OK 100 100 - 100 Peak 556 from c13no.peaks (2.72, 2.80, 41.55 ppm; 2.41 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 120 + HB2 ASP 120 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 557 from c13no.peaks (4.56, 2.72, 41.55 ppm; 3.30 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 120 + HB3 ASP 120 OK 100 100 100 100 2.9-3.0 3.0=100 HA GLU 125 - HB3 ASP 120 far 0 68 0 - 6.2-11.7 Violated in 0 structures by 0.00 A. Peak 558 from c13no.peaks (2.80, 2.72, 41.55 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 120 + HB3 ASP 120 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 559 from c13no.peaks (2.72, 2.72, 41.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 120 + HB3 ASP 120 OK 100 100 - 100 Peak 561 from c13no.peaks (4.31, 4.31, 56.18 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 122 + HA LEU 122 OK 100 100 - 100 Peak 562 from c13no.peaks (1.85, 4.31, 56.18 ppm; 3.06 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LEU 122 + HA LEU 122 OK 100 100 100 100 2.5-2.6 3.0=100 HG2 ARG 103 - HA LEU 122 far 0 92 0 - 4.9-6.3 HG2 ARG 123 - HA LEU 122 far 0 68 0 - 5.5-6.8 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 3.7-3.7 2.1/564=74, 1324/3.0=73, 4.3=70, 3989/3.6=44...(18) HB3 GLU 125 - HA LEU 122 far 10 100 10 - 2.9-11.5 HB3 ARG 103 - HA LEU 122 far 0 87 0 - 6.1-7.7 HG LEU 118 - HA LEU 122 far 0 100 0 - 8.0-8.7 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 3.4-3.5 4.0=70, 2.1/563=62, 3991/3.0=45, 1302/3.6=45...(22) ! QD1 LEU 122 - HA LEU 122 far 0 100 0 - 4.0-4.1 QD1 ILE 100 - HA LEU 122 far 0 97 0 - 5.6-5.9 QQG VAL 104 - HA LEU 122 far 0 100 0 - 8.0-8.7 Violated in 3 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 3.4-3.5 4.0=70, 2.1/563=62, 3991/3.0=45, 1302/3.6=45...(22) QD1 LEU 122 - HA LEU 122 far 0 100 0 - 4.0-4.1 QD1 ILE 100 - HA LEU 122 far 0 96 0 - 5.6-5.9 QQG VAL 104 - HA LEU 122 far 0 100 0 - 8.0-8.7 Violated in 3 structures by 0.00 A. Peak 566 from c13no.peaks (4.31, 1.85, 42.42 ppm; 3.64 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 122 + HB2 LEU 122 OK 100 100 100 100 2.5-2.6 3.0=100 HA ARG 123 - HB2 LEU 122 far 0 90 0 - 5.6-5.8 HA GLN 107 - HB2 LEU 122 far 0 89 0 - 8.6-10.3 Violated in 0 structures by 0.00 A. Peak 567 from c13no.peaks (1.85, 1.85, 42.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 122 + HB2 LEU 122 OK 100 100 - 100 Peak 568 from c13no.peaks (1.93, 1.85, 42.42 ppm; 3.41 A): 1 out of 4 assignments used, quality = 1.00: * HG LEU 122 + HB2 LEU 122 OK 100 100 100 100 2.6-2.7 3.0=100 HB3 ARG 103 - HB2 LEU 122 far 0 87 0 - 4.0-6.1 HB3 GLU 125 - HB2 LEU 122 far 0 100 0 - 4.7-13.1 HG LEU 118 - HB2 LEU 122 far 0 100 0 - 5.9-6.8 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 2.0-2.2 3.1=98, 4013/1.8=73, 1329/1326=41, 4006/1882=27...(13) QD2 LEU 122 + HB2 LEU 122 OK 100 100 100 100 3.1-3.1 3.1=98, 2.1/4014=65, 564/3.0=42, ~4013=38...(13) QD1 ILE 100 - HB2 LEU 122 far 0 97 0 - 4.5-5.0 QQG VAL 104 - HB2 LEU 122 far 0 100 0 - 6.1-6.9 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 2.0-2.2 3.1=98, 4013/1.8=72, 1329/1326=41, 4006/1882=27...(13) * QD2 LEU 122 + HB2 LEU 122 OK 100 100 100 100 3.1-3.1 3.1=98, 2.1/4014=65, 565/3.0=42, ~4013=38...(13) QD1 ILE 100 - HB2 LEU 122 far 0 96 0 - 4.5-5.0 QQG VAL 104 - HB2 LEU 122 far 0 100 0 - 6.1-6.9 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 1 assignment used, quality = 1.00: * HB2 ARG 124 + HA ARG 124 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 573 from c13no.peaks (1.68, 4.37, 56.29 ppm; 3.33 A): 1 out of 1 assignment used, quality = 0.99: * QG ARG 124 + HA ARG 124 OK 99 100 100 99 2.1-3.3 3.4=96, 2.1/1247=42, 1339/2.9=31, 4.5/605=30...(8) Violated in 1 structures by 0.00 A. Peak 574 from c13no.peaks (3.22, 4.37, 56.29 ppm; 4.41 A): 1 out of 2 assignments used, quality = 1.00: * QD ARG 124 + HA ARG 124 OK 100 100 100 100 3.3-4.3 4.4=100 QD ARG 103 - HA ARG 124 far 0 76 0 - 8.9-11.7 Violated in 0 structures by 0.00 A. Peak 575 from c13no.peaks (4.37, 1.90, 31.47 ppm; 3.51 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 124 + HB2 ARG 124 OK 100 100 100 100 2.4-3.0 3.0=100 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 - 9.5-13.3 Violated in 0 structures by 0.00 A. Peak 578 from c13no.peaks (3.22, 1.90, 31.47 ppm; 3.75 A): 2 out of 4 assignments used, quality = 1.00: * QD ARG 124 + HB2 ARG 124 OK 100 100 100 100 2.1-2.7 3.2=100 QD ARG 103 + HB3 ARG 103 OK 29 29 100 100 2.1-2.9 3.3=100 HD3 PRO 97 - HB3 ARG 103 far 0 38 0 - 7.2-9.1 QD ARG 103 - HB2 ARG 124 far 0 76 0 - 8.1-13.2 Violated in 0 structures by 0.00 A. Peak 579 from c13no.peaks (4.44, 4.44, 63.95 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 126 + HA PRO 126 OK 100 100 - 100 Peak 580 from c13no.peaks (2.31, 4.44, 63.95 ppm; 3.33 A): 1 out of 5 assignments used, quality = 1.00: * HB2 PRO 126 + HA PRO 126 OK 100 100 100 100 2.7-2.7 2.3=100 QG GLU 125 - HA PRO 126 far 0 99 0 - 4.1-6.0 QG GLU 99 - HA PRO 126 far 0 68 0 - 7.3-16.0 QB GLN 107 - HA PRO 126 far 0 95 0 - 9.0-20.4 HG2 PRO 97 - HA PRO 126 far 0 63 0 - 9.2-19.3 Violated in 0 structures by 0.00 A. Peak 582 from c13no.peaks (3.82, 4.44, 63.95 ppm; 4.16 A): 1 out of 4 assignments used, quality = 1.00: * HD2 PRO 126 + HA PRO 126 OK 100 100 100 100 3.6-4.1 3.6=100 HA GLU 54 - HA PRO 126 far 0 98 0 - 4.8-16.9 HD3 PRO 58 - HA PRO 126 far 0 99 0 - 5.1-16.6 QA GLY 128 - HA PRO 126 far 0 90 0 - 5.1-7.1 Violated in 0 structures by 0.00 A. Peak 583 from c13no.peaks (4.44, 2.31, 32.16 ppm; 3.56 A): 1 out of 3 assignments used, quality = 1.00: * HA PRO 126 + HB2 PRO 126 OK 100 100 100 100 2.7-2.7 2.3=100 HA2 GLY 57 - HB2 PRO 126 far 2 93 3 - 3.2-17.9 HA PHE 47 - HB VAL 88 far 0 90 0 - 7.6-10.3 Violated in 0 structures by 0.00 A. Peak 584 from c13no.peaks (2.31, 2.31, 32.16 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 PRO 126 + HB2 PRO 126 OK 100 100 - 100 HB VAL 88 + HB VAL 88 OK 88 88 - 100 Peak 585 from c13no.peaks (2.07, 2.31, 32.16 ppm; 2.42 A): 1 out of 6 assignments used, quality = 1.00: * QG PRO 126 + HB2 PRO 126 OK 100 100 100 100 2.2-2.2 2.2=100 HB2 PRO 112 - HB VAL 88 far 0 49 0 - 3.2-4.4 HB2 GLU 125 - HB2 PRO 126 far 0 98 0 - 5.2-7.7 HB3 PRO 58 - HB2 PRO 126 far 0 99 0 - 6.7-19.2 QB GLU 99 - HB2 PRO 126 far 0 78 0 - 8.1-18.9 HG LEU 68 - HB VAL 88 far 0 54 0 - 8.2-11.7 Violated in 0 structures by 0.00 A. Peak 586 from c13no.peaks (3.82, 2.31, 32.16 ppm; 4.23 A increased from 3.76 A): 1 out of 11 assignments used, quality = 1.00: * HD2 PRO 126 + HB2 PRO 126 OK 100 100 100 100 3.9-4.0 3.0=100 QA GLY 128 - HB2 PRO 126 far 14 90 15 - 3.9-6.1 HD3 PRO 112 - HB VAL 88 far 12 80 15 - 4.1-6.9 HA ARG 66 - HB VAL 88 far 5 68 8 - 4.3-5.6 HD3 PRO 58 - HB2 PRO 126 far 2 99 3 - 3.7-18.4 HA GLU 54 - HB2 PRO 126 far 0 98 0 - 5.1-18.8 HA GLU 81 - HB VAL 88 far 0 88 0 - 6.3-8.1 HA GLU 113 - HB VAL 88 far 0 64 0 - 7.0-8.0 HA ARG 48 - HB VAL 88 far 0 86 0 - 8.1-10.3 HD2 PRO 97 - HB2 PRO 126 far 0 100 0 - 8.8-22.5 HA VAL 104 - HB2 PRO 126 far 0 71 0 - 8.8-22.9 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 7 assignments used, quality = 1.00: * HB VAL 119 + QG1 VAL 119 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 PRO 58 - QG1 VAL 119 far 2 98 3 - 2.0-5.0 QG GLU 54 - QG1 VAL 119 far 0 99 0 - 5.1-5.9 HG2 PRO 97 - QG1 VAL 119 far 0 93 0 - 5.4-5.7 QB GLN 107 - QG1 VAL 119 far 0 60 0 - 5.7-7.4 HG3 GLU 114 - QG1 VAL 119 far 0 100 0 - 8.3-9.0 HB2 LEU 89 - QG1 VAL 119 far 0 100 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 608 from c13no.peaks (0.98, 0.98, 21.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 119 + QG2 VAL 119 OK 100 100 - 100 Peak 614 from c13no.peaks (0.91, 0.91, 23.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 118 + QD2 LEU 118 OK 100 100 - 100 Peak 615 from c13no.peaks (0.93, 0.93, 26.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 118 + QD1 LEU 118 OK 100 100 - 100 Peak 616 from c13no.peaks (1.93, 1.93, 26.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 118 + HG LEU 118 OK 100 100 - 100 Peak 620 from c13no.peaks (0.87, 0.87, 22.46 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QQG VAL 104 + QQG VAL 104 OK 100 100 - 100 Peak 621 from c13no.peaks (1.58, 1.58, 28.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG12 ILE 100 + HG12 ILE 100 OK 100 100 - 100 Peak 622 from c13no.peaks (1.17, 1.17, 28.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 100 + HG13 ILE 100 OK 100 100 - 100 Peak 623 from c13no.peaks (0.90, 0.90, 19.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 100 + QG2 ILE 100 OK 100 100 - 100 Peak 624 from c13no.peaks (0.88, 0.88, 12.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 100 + QD1 ILE 100 OK 100 100 - 100 Peak 625 from c13no.peaks (1.81, 0.90, 19.22 ppm; 2.93 A): 1 out of 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 103 - QG2 ILE 100 far 2 87 3 - 2.8-4.9 HG2 ARG 123 - QG2 ILE 100 far 0 99 0 - 4.1-7.5 HB3 ARG 124 - QG2 ILE 100 far 0 90 0 - 8.9-10.9 HB3 GLU 53 - QG2 ILE 100 far 0 73 0 - 9.7-10.5 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 4 assignments used, quality = 1.00: * HB ILE 100 + HG12 ILE 100 OK 100 100 100 100 2.2-2.3 2.9=100 HG2 ARG 123 - HG12 ILE 100 far 0 99 0 - 4.3-8.3 HG2 ARG 103 - HG12 ILE 100 far 0 87 0 - 5.6-7.2 HB3 GLU 53 - HG12 ILE 100 far 0 73 0 - 9.9-10.8 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 4 assignments used, quality = 1.00: * HB ILE 100 + HG13 ILE 100 OK 100 100 100 100 2.6-2.7 2.9=100 HG2 ARG 123 - HG13 ILE 100 far 0 99 0 - 4.7-8.9 HG2 ARG 103 - HG13 ILE 100 far 0 87 0 - 4.8-6.1 HB3 ARG 124 - HG13 ILE 100 far 0 90 0 - 9.8-12.7 Violated in 0 structures by 0.00 A. Peak 631 from c13no.peaks (1.81, 0.88, 12.75 ppm; 3.33 A increased from 3.14 A): 2 out of 5 assignments used, quality = 1.00: * HB ILE 100 + QD1 ILE 100 OK 100 100 100 100 3.0-3.2 3.2=100 HG2 ARG 123 + QD1 ILE 100 OK 29 99 43 69 2.2-5.7 2.5/2729=44, 3.9/3484=27, 2.5/4039=18, 4038=8 HG2 ARG 103 - QD1 ILE 100 far 2 87 3 - 2.9-4.4 HB3 ARG 124 - QD1 ILE 100 far 0 90 0 - 6.9-9.0 HB3 GLU 53 - QD1 ILE 100 far 0 73 0 - 8.7-10.1 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 4 assignments used, quality = 1.00: * QG1 VAL 88 + HA VAL 88 OK 100 100 100 100 2.3-3.2 3.2=100 QD2 LEU 86 - HA VAL 88 far 0 89 0 - 7.6-8.4 QD1 LEU 93 - HA VAL 88 far 0 63 0 - 7.8-8.7 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 2.7-2.7 3.0=100 HB3 CYS 49 - HA HIS 51 far 0 98 0 - 7.1-8.3 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 2.1-3.6 434=97, 4089/1.8=68, 2.9/4109=51, 3331/3324=38...(24) HA GLN 101 - QG GLN 105 far 0 71 0 - 4.2-5.6 Violated in 1 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 3.1-3.2 3.2=100 HA SER 79 - QG2 VAL 77 far 0 83 0 - 6.4-6.7 HB2 SER 79 - QG2 VAL 77 far 0 83 0 - 6.9-8.2 Violated in 0 structures by 0.00 A. Peak 672 from c13no.peaks (4.42, 0.90, 21.81 ppm; 2.98 A): 1 out of 5 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=33, ~1737=20, ~2774=18...(12) HA PHE 47 - QG1 VAL 88 far 0 100 0 - 7.2-8.8 HA SER 79 - QG1 VAL 77 far 0 83 0 - 7.4-8.0 HB2 SER 79 - QG1 VAL 77 far 0 83 0 - 7.9-9.9 HB2 SER 79 - QG1 VAL 88 far 0 82 0 - 9.2-12.0 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 2.3-2.5 3.2=96, 3.0/1121=48, 88/294=33, 3.6/1138=30...(13) 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 1 assignment used, quality = 1.00: * HA VAL 88 + QG1 VAL 88 OK 100 100 100 100 2.3-3.2 3.2=100 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 8 assignments used, quality = 1.00: * HA VAL 104 + QQG VAL 104 OK 100 100 100 100 2.3-2.3 2.3=100 HA2 GLY 94 - QQG VAL 104 far 0 98 0 - 5.8-6.3 HA3 GLY 110 - QQG VAL 104 far 0 78 0 - 6.4-6.8 HD2 PRO 97 - QQG VAL 104 far 0 81 0 - 6.4-6.8 HD3 PRO 112 - QQG VAL 104 far 0 98 0 - 7.6-8.3 HA GLU 113 - QQG VAL 104 far 0 100 0 - 7.8-8.2 HD3 PRO 58 - QQG VAL 104 far 0 87 0 - 9.5-9.9 HA LEU 62 - QQG VAL 104 far 0 90 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 684 from c13no.peaks (3.05, 3.05, 39.89 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 PHE 92 + HB3 PHE 92 OK 100 100 - 100 HB3 PHE 47 + HB3 PHE 47 OK 54 54 - 100 Peak 685 from c13no.peaks (3.99, 3.05, 39.89 ppm; 4.14 A): 1 out of 7 assignments used, quality = 1.00: * HA PHE 92 + HB3 PHE 92 OK 100 100 100 100 2.4-2.5 3.0=100 HA PRO 112 - HB3 PHE 92 poor 15 95 25 64 3.9-4.9 385/1.8=33, 3746/3237=29, 108/2.4=24 HA ARG 46 - HB3 PHE 47 far 0 60 0 - 5.5-5.7 HA GLN 91 - HB3 PHE 92 far 0 76 0 - 5.8-5.9 HA GLN 91 - HB3 PHE 47 far 0 43 0 - 7.8-8.7 HA GLN 71 - HB3 PHE 47 far 0 57 0 - 8.0-9.9 HB3 SER 111 - HB3 PHE 92 far 0 100 0 - 9.5-10.7 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 2.2-2.6 4.1=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 2.3-2.8 4.1=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 2.8-2.9 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 3 assignments used, quality = 1.00: * HB3 MET 83 + HA MET 83 OK 100 100 100 100 2.8-2.9 3.0=100 HB3 LEU 87 - HA MET 83 far 0 68 0 - 7.6-8.3 Violated in 0 structures by 0.00 A. Peak 701 from c13no.peaks (1.28, 1.28, 22.46 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 56 + QG2 THR 56 OK 100 100 - 100 Peak 704 from c13no.peaks (4.25, 1.28, 22.46 ppm; 3.20 A increased from 2.84 A): 1 out of 3 assignments used, quality = 0.99: * HA THR 56 + QG2 THR 56 OK 99 100 100 99 3.2-3.2 3.2=99 HA GLU 53 - QG2 THR 56 far 0 83 0 - 4.2-4.7 HA ALA 55 - QG2 THR 56 far 0 68 0 - 5.2-5.4 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 3.4-4.7 285=100, 741/2.5=78, 3.0/2868=74, 3.0/2871=69...(16) HA LEU 84 - HE2 LYS 80 far 0 65 0 - 8.4-10.1 HA ARG 66 - HE2 LYS 80 far 0 97 0 - 8.8-10.7 Violated in 1 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 2.4-3.0 3.0=100 HG3 ARG 78 - HA LYS 80 far 0 85 0 - 7.7-8.4 Violated in 0 structures by 0.00 A. Peak 730 from c13no.peaks (1.17, 3.79, 61.68 ppm; 4.45 A increased from 3.75 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 80 + HA LYS 80 OK 100 100 100 100 2.7-4.2 3.9=100 Violated in 0 structures by 0.00 A. Peak 731 from c13no.peaks (2.98, 3.79, 61.68 ppm; 5.46 A increased from 4.85 A): 1 out of 1 assignment used, quality = 1.00: * HE3 LYS 80 + HA LYS 80 OK 100 100 100 100 4.4-5.2 744=100, 1.8/285=95, 2.5/741=92, 2864/3.0=88...(13) 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 2.7-4.2 3.9=100 HA ARG 66 - HG3 LYS 80 far 0 97 0 - 6.2-9.4 HA LEU 84 - HG3 LYS 80 far 0 65 0 - 7.4-8.6 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 3.2-3.6 3.9=100 HA ARG 66 - HG2 LYS 80 far 0 97 0 - 6.2-8.8 HA LEU 84 - HG2 LYS 80 far 0 65 0 - 6.6-8.7 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 2.4-3.0 3.0=100 HA ARG 66 - HB3 LYS 80 far 0 97 0 - 5.3-7.6 HA LEU 84 - HB3 LYS 80 far 0 65 0 - 5.5-7.5 Violated in 0 structures by 0.00 A. Peak 740 from c13no.peaks (3.79, 1.87, 33.50 ppm; 4.30 A): 1 out of 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 ARG 66 - HB2 LYS 80 far 0 97 0 - 6.2-8.3 HA LEU 84 - HB2 LYS 80 far 0 65 0 - 6.5-8.1 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 = 1.00: * HA LYS 80 + QD LYS 80 OK 100 100 100 100 3.8-4.4 4.4=98, 3.0/289=83, 283/2.5=80, 285/2.5=60...(17) HA ARG 66 - QD LYS 80 far 0 97 0 - 7.1-8.5 HA LEU 84 - QD LYS 80 far 0 65 0 - 7.6-8.8 Violated in 4 structures by 0.01 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 4.4-5.2 731=94, 285/1.8=93, 741/2.5=90, 3.0/2864=86...(13) HA ARG 66 - HE3 LYS 80 far 0 97 0 - 8.2-11.4 HA LEU 84 - HE3 LYS 80 far 0 65 0 - 8.7-11.0 Violated in 1 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 3 assignments used, quality = 1.00: * HB3 LEU 45 + HA LEU 45 OK 100 100 100 100 2.3-2.7 3.0=100 HG LEU 62 + HA LEU 62 OK 45 82 55 99 2.7-3.7 2.1/779=50, 4.3=49, 884/3.0=43, 150/3.0=30...(16) QB ALA 115 - HA LEU 62 far 0 71 0 - 7.3-8.1 Violated in 0 structures by 0.00 A. Peak 747 from c13no.peaks (1.76, 3.76, 58.37 ppm; 3.37 A): 3 out of 5 assignments used, quality = 1.00: * HB2 LEU 45 + HA LEU 45 OK 100 100 100 100 2.5-3.0 3.0=100 HB2 LEU 62 + HA LEU 62 OK 82 82 100 100 3.0-3.0 3.0=100 QB ARG 48 + HA LEU 45 OK 33 65 85 60 2.6-3.8 3.2/1958=34, 3.9/759=23, 6.2/673=13, 2.1/748=9 QB LEU 84 - HA LEU 62 far 0 83 0 - 6.3-7.2 HG LEU 89 - HA LEU 62 far 0 54 0 - 9.1-11.2 Violated in 0 structures by 0.00 A. Peak 748 from c13no.peaks (1.61, 3.76, 58.37 ppm; 3.87 A increased from 3.64 A): 2 out of 7 assignments used, quality = 1.00: * HG LEU 45 + HA LEU 45 OK 100 100 100 100 2.4-3.7 3.7=100 QG ARG 48 + HA LEU 45 OK 20 100 30 68 3.4-5.6 747/1958=38, 4.3/759=29, 6.5/673=17, 2.1/747=13 QG ARG 66 - HA LEU 62 far 0 54 0 - 4.5-5.1 QB ALA 43 - HA LEU 45 far 0 99 0 - 6.5-6.8 QB ALA 95 - HA LEU 62 far 0 82 0 - 6.7-7.8 QB ALA 95 - HA LEU 45 far 0 100 0 - 9.4-10.3 QG ARG 48 - HA LEU 62 far 0 82 0 - 9.9-11.8 Violated in 0 structures by 0.00 A. Peak 749 from c13no.peaks (0.82, 3.76, 58.37 ppm; 4.25 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 2.0-4.1 4.0=100 QD2 LEU 93 - HA LEU 62 far 0 58 0 - 8.4-9.1 QD1 LEU 89 - HA LEU 62 far 0 82 0 - 8.8-10.1 Violated in 0 structures by 0.00 A. Peak 750 from c13no.peaks (0.73, 3.76, 58.37 ppm; 3.13 A): 2 out of 6 assignments used, quality = 0.80: * QD2 LEU 45 + HA LEU 45 OK 62 100 63 99 2.0-3.5 764=65, 1942/3.0=56, 1955/3.6=23, 690/2.9=23...(17) QD1 LEU 65 + HA LEU 62 OK 47 54 100 88 1.9-2.5 2368=26, 906/3.6=22, 2361/4.0=22, 3.1/2356=21...(15) QD2 LEU 89 - HA LEU 62 far 0 79 0 - 7.2-8.4 QD1 LEU 84 - HA LEU 62 far 0 78 0 - 8.3-8.9 QD1 LEU 87 - HA LEU 62 far 0 78 0 - 9.0-9.7 QD1 LEU 87 - HA LEU 45 far 0 97 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 754 from c13no.peaks (3.76, 1.76, 42.19 ppm; 3.58 A): 2 out of 2 assignments used, quality = 1.00: * HA LEU 45 + HB2 LEU 45 OK 100 100 100 100 2.5-3.0 3.0=100 HA LEU 62 + HB2 LEU 62 OK 86 86 100 100 3.0-3.0 3.0=100 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 2.3-2.7 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 2.4-3.7 3.7=100 HA LYS 80 - QG ARG 74 far 0 32 0 - 7.3-8.2 HA LEU 84 - QG ARG 74 far 0 60 0 - 8.6-9.5 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; 4.18 A increased from 3.72 A): 1 out of 6 assignments used, quality = 1.00: * HA LEU 45 + QD1 LEU 45 OK 100 100 100 100 2.0-4.1 4.0=100 HA LEU 93 - QD1 LEU 89 far 0 56 0 - 5.8-7.7 HA3 GLY 94 - QD1 LEU 89 far 0 59 0 - 6.3-8.8 HA2 GLY 94 - QD1 LEU 89 far 0 36 0 - 6.7-9.2 HA LEU 84 - QD1 LEU 89 far 0 61 0 - 8.1-8.9 HA LEU 62 - QD1 LEU 89 far 0 47 0 - 8.8-10.1 Violated in 0 structures by 0.00 A. Peak 762 from c13no.peaks (0.73, 0.73, 23.40 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 45 + QD2 LEU 45 OK 100 100 - 100 QD2 LEU 89 + QD2 LEU 89 OK 96 96 - 100 Peak 764 from c13no.peaks (3.76, 0.73, 23.40 ppm; 3.62 A increased from 2.89 A): 1 out of 6 assignments used, quality = 1.00: * HA LEU 45 + QD2 LEU 45 OK 100 100 100 100 2.0-3.5 4.0=75, 3.0/1942=72, ~1939=33, 3.6/1955=32...(17) HA LEU 93 - QD2 LEU 89 far 0 94 0 - 4.4-5.2 HA3 GLY 94 - QD2 LEU 89 far 0 97 0 - 6.2-7.2 HA2 GLY 94 - QD2 LEU 89 far 0 67 0 - 6.3-7.4 HA LEU 62 - QD2 LEU 89 far 0 83 0 - 7.2-8.4 HA LEU 84 - QD2 LEU 89 far 0 98 0 - 8.7-9.2 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 6 assignments used, quality = 1.00: * HA LEU 62 + HB3 LEU 62 OK 100 100 100 100 2.4-2.6 3.0=100 HA GLU 113 - HB3 LEU 62 far 0 89 0 - 4.6-5.3 HA ARG 66 - HB3 LEU 62 far 0 85 0 - 6.1-6.8 HD3 PRO 112 - HB3 LEU 62 far 0 71 0 - 7.3-8.6 HA LEU 84 - HB3 LEU 62 far 0 87 0 - 8.4-9.8 HA LEU 93 - HB3 LEU 62 far 0 60 0 - 10.0-11.2 Violated in 0 structures by 0.00 A. Peak 770 from c13no.peaks (0.48, 1.31, 42.19 ppm; 3.86 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 62 + HB3 LEU 62 OK 100 100 100 100 2.5-3.2 3.1=100 Violated in 0 structures by 0.00 A. Peak 771 from c13no.peaks (1.39, 1.39, 26.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 62 + HG LEU 62 OK 100 100 - 100 Peak 772 from c13no.peaks (0.48, 0.48, 25.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 62 + QD1 LEU 62 OK 100 100 - 100 Peak 773 from c13no.peaks (0.29, 0.29, 24.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 62 + QD2 LEU 62 OK 100 100 - 100 Peak 777 from c13no.peaks (3.78, 1.39, 26.98 ppm; 4.44 A): 2 out of 5 assignments used, quality = 1.00: * HA LEU 62 + HG LEU 62 OK 100 100 100 100 2.7-3.7 4.3=100 HA GLU 113 + HG LEU 62 OK 40 89 45 99 2.6-5.2 3837/2.1=74, 3836/2.1=69, 3.6/3840=41, ~2316=38...(10) HD3 PRO 112 - HG LEU 62 far 0 71 0 - 7.0-8.5 HA LEU 93 - HG LEU 62 far 0 60 0 - 7.7-9.7 HA ARG 66 - HG LEU 62 far 0 85 0 - 8.3-8.7 Violated in 0 structures by 0.00 A. Peak 778 from c13no.peaks (3.78, 0.48, 25.37 ppm; 3.85 A increased from 3.62 A): 2 out of 8 assignments used, quality = 1.00: * HA LEU 62 + QD1 LEU 62 OK 100 100 100 100 2.2-3.9 4.0=90, 147/2.1=78, 3.0/889=57, 3.6/905=42...(17) HA GLU 113 + QD1 LEU 62 OK 89 89 100 100 2.1-3.8 3837=81, 3836/2.1=54, 3842/1619=52, 2.9/2307=37...(19) HD3 PRO 112 - QD1 LEU 62 far 0 71 0 - 5.9-6.9 HA LEU 93 - QD1 LEU 62 far 0 60 0 - 6.4-7.7 HA ARG 66 - QD1 LEU 62 far 0 85 0 - 7.2-8.0 HA LEU 84 - QD1 LEU 62 far 0 87 0 - 9.1-9.9 HA3 GLY 94 - QD1 LEU 62 far 0 73 0 - 9.3-10.8 HA2 GLY 94 - QD1 LEU 62 far 0 99 0 - 9.6-11.1 Violated in 0 structures by 0.00 A. Peak 779 from c13no.peaks (3.78, 0.29, 24.07 ppm; 3.15 A): 2 out of 9 assignments used, quality = 1.00: * HA LEU 62 + QD2 LEU 62 OK 100 100 100 100 1.9-2.6 147=73, 3.0/888=37, 2368/2361=29, 778/2.1=25...(21) HA GLU 113 + QD2 LEU 62 OK 22 89 25 98 2.6-3.9 3837/2.1=40, 3836=36, 3842/1618=30, 2.9/2316=27...(19) HD3 PRO 112 - QD2 LEU 62 far 0 71 0 - 4.8-5.1 HA ARG 66 - QD2 LEU 62 far 0 85 0 - 5.3-6.2 HA LEU 93 - QD2 LEU 62 far 0 60 0 - 6.0-7.2 HA LEU 84 - QD2 LEU 62 far 0 87 0 - 6.8-7.7 HA3 GLY 94 - QD2 LEU 62 far 0 73 0 - 8.3-9.5 HA2 GLY 94 - QD2 LEU 62 far 0 99 0 - 8.8-10.1 HA LYS 80 - QD2 LEU 62 far 0 98 0 - 9.4-11.1 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 8 assignments used, quality = 1.00: * HB2 LEU 62 + QD2 LEU 62 OK 100 100 100 100 3.1-3.2 3.1=100 QB LEU 84 - QD2 LEU 62 far 0 100 0 - 5.0-5.8 HG LEU 89 - QD2 LEU 62 far 0 81 0 - 5.1-7.4 HG3 PRO 109 - QD2 LEU 62 far 0 100 0 - 7.4-8.1 QD LYS 80 - QD2 LEU 62 far 0 97 0 - 8.6-11.0 HB2 LEU 86 - QD2 LEU 62 far 0 96 0 - 8.8-9.8 QE MET 83 - QD2 LEU 62 far 0 81 0 - 9.5-10.5 HG2 ARG 70 - QD2 LEU 62 far 0 99 0 - 10.0-12.0 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 4.3=100 HA LEU 89 - HG LEU 65 far 0 87 0 - 6.0-9.4 HA ALA 116 - HG LEU 65 far 0 99 0 - 9.8-10.8 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 1 assignment used, quality = 1.00: * QD2 LEU 65 + HG LEU 65 OK 100 100 100 100 2.1-2.1 2.1=100 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 4 assignments used, quality = 1.00: * HA LEU 65 + QD1 LEU 65 OK 100 100 100 100 3.1-3.9 3.7=100 HA LEU 89 - QD1 LEU 65 far 0 87 0 - 4.7-6.7 HA ALA 116 - QD1 LEU 65 far 0 99 0 - 6.9-8.0 HA ALA 115 - QD1 LEU 65 far 0 85 0 - 9.0-10.4 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 1.8-2.5 168=87, 166/2.1=54, 3.0/937=45, 2386/303=32...(16) HA LEU 89 - QD2 LEU 65 far 0 87 0 - 6.3-7.6 HA ALA 116 - QD2 LEU 65 far 0 99 0 - 9.3-10.3 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 4 assignments used, quality = 1.00: * HA LEU 68 + HB3 LEU 68 OK 100 100 100 100 2.7-3.0 3.0=100 HA ALA 43 - HB3 LEU 68 far 0 83 0 - 5.0-7.5 HA ALA 42 - HB3 LEU 68 far 0 99 0 - 9.5-11.8 HA GLU 85 - HB3 LEU 68 far 0 99 0 - 9.7-11.4 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 7 assignments used, quality = 1.00: * HA LEU 68 + HG LEU 68 OK 100 100 100 100 2.6-3.7 194=100, 809/2.1=88, 195/2.1=67, 3.0/2528=49...(12) HA3 GLY 39 - QG PRO 38 far 17 99 18 - 3.7-4.9 HA ALA 42 - QG PRO 38 far 0 97 0 - 4.1-6.3 HA ALA 43 - QG PRO 38 far 0 81 0 - 4.2-8.1 HA ALA 43 - HG LEU 68 far 0 83 0 - 4.9-7.3 HA LEU 68 - QG PRO 38 far 0 99 0 - 7.0-12.3 HA ALA 42 - HG LEU 68 far 0 99 0 - 9.1-11.8 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 4 assignments used, quality = 1.00: * HA LEU 68 + QD1 LEU 68 OK 100 100 100 100 2.1-3.9 3.9=100 HA ALA 43 - QD1 LEU 68 far 0 83 0 - 5.1-6.2 HA ALA 42 - QD1 LEU 68 far 0 99 0 - 8.7-10.0 HA GLU 85 - QD1 LEU 68 far 0 99 0 - 9.1-11.0 Violated in 0 structures by 0.00 A. Peak 807 from c13no.peaks (0.97, 0.97, 22.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 68 + QD2 LEU 68 OK 100 100 - 100 Peak 809 from c13no.peaks (4.07, 0.97, 22.78 ppm; 2.92 A): 1 out of 4 assignments used, quality = 0.98: * HA LEU 68 + QD2 LEU 68 OK 98 100 100 98 1.9-2.6 196=73, 194/2.1=41, 195/2.1=38, 3.0/2534=27...(14) HA ALA 43 - QD2 LEU 68 far 2 83 3 - 3.0-4.1 HA ALA 42 - QD2 LEU 68 far 0 99 0 - 6.8-8.0 HA3 GLY 39 - QD2 LEU 68 far 0 100 0 - 8.5-11.0 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; 3.72 A increased from 3.51 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 84 + HG LEU 84 OK 100 100 100 100 2.8-3.6 3.7=100 HA LYS 80 - HG LEU 84 poor 18 65 35 79 2.2-5.6 2861/2.1=35, ~2860=26, ~2849=25, 2904/3022=18...(9) HA LEU 62 - HG LEU 84 far 0 87 0 - 7.7-10.3 Violated in 0 structures by 0.00 A. Peak 815 from c13no.peaks (0.74, 0.74, 25.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 84 + QD1 LEU 84 OK 100 100 - 100 Peak 816 from c13no.peaks (3.76, 0.74, 25.37 ppm; 2.95 A): 2 out of 3 assignments used, quality = 0.98: * HA LEU 84 + QD1 LEU 84 OK 96 100 100 96 1.9-2.1 318=44, 3.0/1080=41, ~321=25, 2940/2997=24...(16) HA LYS 80 + QD1 LEU 84 OK 43 65 80 82 2.8-3.2 3.0/2860=23, 3.0/2849=21, 2861=20, 1639/1636=17...(12) HA LEU 62 - QD1 LEU 84 far 0 87 0 - 8.3-8.9 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 2.9-3.0 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 = 1.00: * HA LEU 86 + QD1 LEU 86 OK 100 100 100 100 3.7-3.9 3.6=100 Violated in 0 structures by 0.00 A. Peak 826 from c13no.peaks (0.89, 0.89, 23.10 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 86 + QD2 LEU 86 OK 100 100 - 100 QD2 LEU 122 + QD2 LEU 122 OK 54 54 - 100 Peak 827 from c13no.peaks (4.19, 0.89, 23.10 ppm; 2.87 A): 1 out of 5 assignments used, quality = 0.97: * HA LEU 86 + QD2 LEU 86 OK 97 100 100 97 2.0-2.9 339=80, 337/2.1=50, 3.0/1098=35, ~3055=18...(9) HA ARG 103 - QD2 LEU 122 far 0 75 0 - 5.2-6.0 HA LEU 118 - QD2 LEU 122 far 0 78 0 - 5.9-6.4 HA PRO 98 - QD2 LEU 122 far 0 40 0 - 8.4-9.2 HA3 GLY 57 - QD2 LEU 122 far 0 62 0 - 9.7-10.5 Violated in 1 structures by 0.00 A. Peak 829 from c13no.peaks (0.67, 1.81, 27.63 ppm; 3.48 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 86 + HG LEU 86 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 830 from c13no.peaks (4.19, 1.81, 27.63 ppm; 3.61 A): 2 out of 7 assignments used, quality = 1.00: * HA LEU 86 + HG LEU 86 OK 100 100 100 100 2.4-3.4 337=100, 827/2.1=84, 3.0/3075=46, ~3055=33...(9) HA ARG 103 + HG2 ARG 103 OK 45 62 73 100 3.6-4.0 3.8=88, 3544/1.8=75, 445/2.5=55, 3.0/448=48...(14) HA LEU 118 - HG2 ARG 103 far 0 65 0 - 6.7-8.8 HA LEU 118 - HG2 ARG 123 far 0 90 0 - 7.0-8.9 HA3 GLY 57 - HG2 ARG 123 far 0 73 0 - 7.2-9.1 HA PRO 98 - HG2 ARG 103 far 0 32 0 - 9.2-10.5 HA ARG 103 - HG2 ARG 123 far 0 87 0 - 9.7-13.5 Violated in 0 structures by 0.00 A. Peak 834 from c13no.peaks (1.69, 1.69, 42.26 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 87 + HB3 LEU 87 OK 100 100 - 100 Peak 835 from c13no.peaks (4.50, 1.69, 42.26 ppm; 4.38 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 87 + HB3 LEU 87 OK 100 100 100 100 2.4-2.5 3.0=100 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 3.1-3.2 3.1=100 QD1 LEU 84 - HB3 LEU 87 far 0 100 0 - 5.2-6.1 QD1 LEU 65 - HB3 LEU 87 far 0 93 0 - 6.4-7.9 QD2 LEU 89 - HB3 LEU 87 far 0 100 0 - 7.8-8.2 QD2 LEU 45 - HB3 LEU 87 far 0 97 0 - 9.0-11.1 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 2.4-2.5 3.0=100 QB GLN 91 - HA LEU 87 far 0 100 0 - 4.3-4.9 HB3 MET 83 - HA LEU 87 far 0 68 0 - 7.5-9.7 Violated in 0 structures by 0.00 A. Peak 839 from c13no.peaks (1.81, 1.81, 26.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 87 + HG LEU 87 OK 100 100 - 100 Peak 840 from c13no.peaks (4.50, 1.81, 26.98 ppm; 4.67 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 87 + HG LEU 87 OK 100 100 100 100 3.7-3.7 4.3=100 HA GLU 41 - HG LEU 87 far 0 60 0 - 9.5-10.5 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 3.1-3.4 3.9=100 HA GLU 41 - QD1 LEU 87 far 0 60 0 - 9.4-10.3 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 = 0.99: * HA LEU 87 + QD2 LEU 87 OK 99 100 100 99 1.9-2.1 3.9=52, 347/2.1=49, 348/2.1=48, 3.0/3091=43...(12) HA GLU 41 - QD2 LEU 87 far 0 60 0 - 8.8-10.2 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 6 assignments used, quality = 1.00: * HA LEU 89 + HB3 LEU 89 OK 100 100 100 100 2.3-2.7 2.9=100 HA GLN 82 - HB3 LEU 89 far 0 89 0 - 8.2-8.9 HA ALA 115 - HB3 LEU 89 far 0 100 0 - 8.4-9.8 HA ALA 116 - HB3 LEU 89 far 0 97 0 - 9.5-11.1 Violated in 0 structures by 0.00 A. Peak 853 from c13no.peaks (0.81, 1.33, 42.58 ppm; 3.68 A): 1 out of 3 assignments used, quality = 1.00: * QD1 LEU 89 + HB3 LEU 89 OK 100 100 100 100 2.2-3.1 3.1=100 HG LEU 73 -?HB3 LEU 73 poor 17 31 100 57 2.7-2.8 2.1/1781=56 QD2 LEU 93 - HB3 LEU 89 far 0 87 0 - 6.2-7.2 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 = 0.95: * HA LEU 89 + QD2 LEU 89 OK 95 100 100 95 1.8-2.1 365=71, 859/2.1=39, 3.0/3198=29, 3168/3185=19...(9) HA ALA 115 - QD2 LEU 89 far 0 100 0 - 5.0-5.7 HA ALA 116 - QD2 LEU 89 far 0 97 0 - 6.7-7.5 QD PRO 38 - QD2 LEU 45 far 0 96 0 - 8.5-11.3 HA GLN 59 - QD2 LEU 89 far 0 83 0 - 8.5-9.9 HA GLN 82 - QD2 LEU 89 far 0 89 0 - 9.2-10.1 HA LEU 65 - QD2 LEU 45 far 0 83 0 - 9.5-11.3 HA LEU 65 - QD2 LEU 89 far 0 87 0 - 9.6-10.8 QA GLY 106 - QD2 LEU 89 far 0 90 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 857 from c13no.peaks (0.81, 0.81, 26.01 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 89 + QD1 LEU 89 OK 100 100 - 100 QD1 LEU 45 + QD1 LEU 45 OK 60 60 - 100 Peak 859 from c13no.peaks (3.94, 0.81, 26.01 ppm; 3.86 A increased from 3.63 A): 1 out of 5 assignments used, quality = 1.00: * HA LEU 89 + QD1 LEU 89 OK 100 100 100 100 3.4-3.9 364=99, 856/2.1=90, 3.0/3196=49, ~3198=31...(6) QD PRO 38 - QD1 LEU 45 far 0 58 0 - 6.6-9.7 HA ALA 115 - QD1 LEU 89 far 0 100 0 - 6.9-7.7 HA GLN 82 - QD1 LEU 89 far 0 89 0 - 7.4-9.7 HA ALA 116 - QD1 LEU 89 far 0 97 0 - 9.0-9.9 Violated in 3 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 4 assignments used, quality = 1.00: * HA LEU 89 + HG LEU 89 OK 100 100 100 100 2.8-3.7 3.7=100 HA ALA 115 - HG LEU 89 far 0 100 0 - 7.4-9.0 HA ALA 116 - HG LEU 89 far 0 97 0 - 9.2-11.1 HA GLN 82 - HG LEU 89 far 0 89 0 - 9.4-11.4 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 7 assignments used, quality = 1.00: * HB3 LEU 89 + HA LEU 89 OK 100 100 100 100 2.3-2.7 2.9=100 HB3 LEU 86 - HA GLN 82 far 0 81 0 - 5.4-6.9 HB3 LEU 62 - HA LEU 89 far 0 85 0 - 6.2-8.5 HB3 LEU 65 - HA LEU 89 far 0 90 0 - 6.5-7.8 HB3 LEU 86 - HA LEU 89 far 0 100 0 - 8.1-8.4 HB3 LEU 89 - HA GLN 82 far 0 83 0 - 8.2-8.9 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 2 assignments used, quality = 1.00: * HA LEU 93 + HB3 LEU 93 OK 100 100 100 100 2.5-3.0 2.9=100 HA3 GLY 94 - HB3 LEU 93 far 0 100 0 - 4.2-5.0 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 2.7-3.1 389=100, 881/2.1=85, 877/2.1=70, 3.0/3285=47...(18) HA3 GLY 94 - HG LEU 93 far 0 100 0 - 5.5-6.9 HA LEU 84 - QG PRO 75 far 0 92 0 - 6.1-6.9 HA LEU 62 - HG LEU 93 far 0 60 0 - 9.0-12.2 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 3 assignments used, quality = 1.00: * HB3 LEU 93 + HA LEU 93 OK 100 100 100 100 2.5-3.0 2.9=100 HG LEU 62 - HA LEU 93 far 0 73 0 - 7.7-9.7 HB3 LEU 65 - HA LEU 93 far 0 83 0 - 10.0-10.6 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 3.8-3.8 3.9=98, 881/2.1=86, 2.9/3271=76, 389/2.1=72...(17) HA3 GLY 94 - QD1 LEU 93 far 0 100 0 - 5.7-6.1 HA LEU 62 - QD1 LEU 93 far 0 60 0 - 9.4-10.3 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 1.9-2.1 391=97, 389/2.1=50, 877/2.1=48, 3332/3318=47...(20) HA3 GLY 94 - QD2 LEU 93 far 0 100 0 - 6.0-6.3 HA LEU 62 - QD2 LEU 93 far 0 60 0 - 8.4-9.1 Violated in 0 structures by 0.00 A. Peak 886 from c13no.peaks (4.19, 0.93, 26.66 ppm; 4.30 A increased from 3.62 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 118 + QD1 LEU 118 OK 100 100 100 100 4.0-4.1 3.8=100 HA ARG 103 - QD1 LEU 118 far 0 97 0 - 5.4-6.1 Violated in 0 structures by 0.00 A. Peak 887 from c13no.peaks (4.19, 0.91, 23.43 ppm; 2.75 A): 0 out of 2 assignments used, quality = 0.00: * HA LEU 118 + QD2 LEU 118 far 0 100 0 - 3.3-3.6 HA ARG 103 + QD2 LEU 118 far 0 97 0 - 7.5-8.3 Violated in 20 structures by 0.77 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 3.6-3.6 528=100, 529/2.1=75, 2.9/3912=65, ~1305=38...(11) HA ARG 103 - HG LEU 118 far 0 97 0 - 8.7-9.6 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 3.0-3.1 3.1=100 QB ALA 102 - QD2 LEU 118 far 0 83 0 - 8.9-9.4 Violated in 0 structures by 0.00 A. Peak 891 from c13no.peaks (1.57, 1.57, 42.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 122 + HB3 LEU 122 OK 100 100 - 100 Peak 893 from c13no.peaks (4.31, 1.57, 42.42 ppm; 3.40 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 122 + HB3 LEU 122 OK 100 100 100 100 2.3-2.4 3.0=100 HA ARG 123 - HB3 LEU 122 far 0 90 0 - 4.7-5.0 HA GLN 107 - HB3 LEU 122 far 0 89 0 - 9.6-11.3 Violated in 0 structures by 0.00 A. Peak 895 from c13no.peaks (1.93, 1.93, 26.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 122 + HG LEU 122 OK 100 100 - 100 Peak 897 from c13no.peaks (4.31, 1.93, 26.66 ppm; 4.00 A): 2 out of 2 assignments used, quality = 1.00: * HA LEU 122 + HG LEU 122 OK 100 100 100 100 3.7-3.7 563=100, 564/2.1=81, 3.0/1324=79, 3.6/3989=49...(17) HA ARG 123 + HG LEU 122 OK 36 90 40 100 3.8-4.4 934/2.1=86, 2.9/3989=56, ~1302=38, ~3992=34...(12) 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 1 assignment used, quality = 1.00: * HB2 LEU 96 + HB3 LEU 96 OK 100 100 100 100 1.8-1.8 1.8=100 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 2.6-2.6 3.0=100 HA GLU 90 - HB3 LEU 96 far 0 60 0 - 9.6-10.2 HD2 PRO 58 - HB3 LEU 96 far 0 71 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 904 from c13no.peaks (0.92, 0.92, 41.54 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 96 + HB3 LEU 96 OK 100 100 - 100 Peak 905 from c13no.peaks (0.54, 0.92, 41.54 ppm; 4.07 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 96 + HB3 LEU 96 OK 100 100 100 100 2.3-2.5 3.2=100 Violated in 0 structures by 0.00 A. Peak 907 from c13no.peaks (1.54, 1.54, 41.54 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 96 + HB2 LEU 96 OK 100 100 - 100 Peak 908 from c13no.peaks (-0.07, 0.92, 41.54 ppm; 4.28 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 96 + HB3 LEU 96 OK 100 100 100 100 2.3-2.4 3.2=100 Violated in 0 structures by 0.00 A. Peak 909 from c13no.peaks (1.87, 0.92, 41.54 ppm; 4.37 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 96 + HB3 LEU 96 OK 100 100 100 100 2.3-3.0 3.0=100 QB ALA 61 - HB3 LEU 96 far 0 85 0 - 8.0-8.6 HB2 LEU 122 - HB3 LEU 96 far 0 68 0 - 10.0-10.8 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 2.5-3.2 3.2=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 2.2-2.3 3.2=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 2 assignments used, quality = 1.00: * HA LEU 96 + HB2 LEU 96 OK 100 100 100 100 2.9-3.0 3.0=100 HA GLU 90 - HB2 LEU 96 far 0 60 0 - 7.9-8.5 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 3.7-3.8 3.8=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 3.7-3.8 3.8=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 5 assignments used, quality = 1.00: * HB3 LEU 96 + HA LEU 96 OK 100 100 100 100 2.6-2.6 3.0=100 QG2 ILE 100 - HA LEU 96 far 0 83 0 - 4.3-4.7 QD1 LEU 93 - HA LEU 96 far 0 92 0 - 7.6-8.0 QD1 LEU 118 - HA LEU 96 far 0 96 0 - 8.0-8.4 QG1 VAL 88 - HA LEU 96 far 0 95 0 - 9.4-10.9 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 2 assignments used, quality = 1.00: * HG LEU 96 + HA LEU 96 OK 100 100 100 100 2.7-2.8 3.7=100 QB ALA 61 - HA LEU 96 far 0 85 0 - 6.5-7.2 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 1 assignment used, quality = 1.00: * HB2 LEU 96 + HA LEU 96 OK 100 100 100 100 2.9-3.0 3.0=100 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 2.7-2.8 3.7=100 HA GLU 90 - HG LEU 96 far 0 60 0 - 8.0-8.5 HD2 PRO 58 - HG LEU 96 far 0 71 0 - 8.3-9.0 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 4 assignments used, quality = 1.00: * HA LEU 96 + QD1 LEU 96 OK 100 100 100 100 3.7-3.8 3.8=100 HA GLU 90 - QD1 LEU 96 far 0 60 0 - 6.7-7.2 HD2 PRO 58 - QD1 LEU 96 far 0 71 0 - 7.0-7.7 HA GLU 114 - QD1 LEU 96 far 0 81 0 - 8.1-8.7 Violated in 0 structures by 0.00 A. Peak 929 from c13no.peaks (-0.07, -0.07, 21.49 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 96 + QD2 LEU 96 OK 100 100 - 100 Peak 931 from c13no.peaks (4.07, -0.07, 21.49 ppm; 3.33 A): 1 out of 4 assignments used, quality = 0.99: * HA LEU 96 + QD2 LEU 96 OK 99 100 100 99 1.9-2.0 3.8=67, 3.8/1751=37, 3.0/1189=37, 3.8/3327=34...(19) HD2 PRO 58 - QD2 LEU 96 far 0 71 0 - 5.7-6.2 HA GLU 90 - QD2 LEU 96 far 0 60 0 - 7.7-9.1 HA GLU 114 - QD2 LEU 96 far 0 81 0 - 9.3-10.0 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 1 assignment used, quality = 1.00: * QD2 LEU 96 + HG LEU 96 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 933 from c13no.peaks (4.31, 0.87, 26.66 ppm; 4.11 A increased from 3.46 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 122 + QD1 LEU 122 OK 100 100 100 100 4.0-4.1 4.0=100 HA ARG 123 - QD1 LEU 122 far 0 90 0 - 4.8-5.5 HA GLN 107 - QD1 LEU 122 far 0 89 0 - 7.1-8.3 HA ARG 108 - QD1 LEU 122 far 0 100 0 - 8.1-9.2 Violated in 1 structures by 0.00 A. Peak 934 from c13no.peaks (4.31, 0.87, 23.10 ppm; 3.27 A increased from 2.75 A): 1 out of 5 assignments used, quality = 0.85: HA ARG 123 + QD2 LEU 122 OK 85 90 100 94 2.2-3.2 2.9/1302=45, 2.5/4039=26, 3.6/1340=23, ~3989=21...(14) ! HA LEU 122 - QD2 LEU 122 far 0 100 0 - 3.4-3.5 HB2 SER 111 - QD2 LEU 86 far 0 78 0 - 5.7-8.2 HA2 GLY 110 - QD2 LEU 86 far 0 38 0 - 7.2-8.9 HA GLN 107 - QD2 LEU 122 far 0 89 0 - 9.2-10.6 Violated in 0 structures by 0.00 A. Peak 939 from c13no.peaks (3.84, 3.84, 44.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QA GLY 128 + QA GLY 128 OK 100 100 - 100 Peak 942 from c13no.peaks (3.76, 3.76, 46.54 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 94 + HA3 GLY 94 OK 100 100 - 100 Peak 943 from c13no.peaks (3.79, 3.76, 46.54 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 94 + HA3 GLY 94 OK 100 100 100 100 1.8-1.8 1.8=100 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 2 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 93 - HA2 GLY 94 far 0 100 0 - 4.7-4.8 Violated in 0 structures by 0.00 A. Peak 947 from c13no.peaks (4.42, 4.42, 45.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 57 + HA2 GLY 57 OK 100 100 - 100 Peak 948 from c13no.peaks (4.21, 4.42, 45.43 ppm; 3.22 A): 1 out of 3 assignments used, quality = 1.00: * HA3 GLY 57 + HA2 GLY 57 OK 100 100 100 100 1.8-1.8 1.8=100 HA GLU 53 - HA2 GLY 57 far 0 71 0 - 6.8-7.1 HA GLU 60 - HA2 GLY 57 far 0 92 0 - 7.2-7.5 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: * HA2 GLY 57 + HA3 GLY 57 OK 100 100 100 100 1.8-1.8 1.8=100 HA PRO 126 - HA3 GLY 57 far 0 93 0 - 5.5-17.9 Violated in 0 structures by 0.00 A. Peak 951 from c13no.peaks (4.21, 4.21, 45.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 57 + HA3 GLY 57 OK 100 100 - 100 Peak 953 from c13no.peaks (4.21, 4.21, 46.72 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 39 + HA2 GLY 39 OK 100 100 - 100 Peak 954 from c13no.peaks (4.06, 4.21, 46.72 ppm; 2.80 A): 1 out of 3 assignments used, quality = 1.00: * HA3 GLY 39 + HA2 GLY 39 OK 100 100 100 100 1.8-1.8 1.8=100 HA ALA 42 - HA2 GLY 39 far 0 100 0 - 6.6-7.6 HA ALA 43 - HA2 GLY 39 far 0 92 0 - 7.7-8.9 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: * HA2 GLY 39 + HA3 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: * HA3 GLY 39 + HA3 GLY 39 OK 100 100 - 100 Peak 959 from c13no.peaks (3.98, 3.98, 46.40 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QA GLY 121 + QA GLY 121 OK 100 100 - 100 QA GLY 106 + QA GLY 106 OK 43 43 - 100 Peak 962 from c13no.peaks (3.85, 3.85, 50.93 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HD2 PRO 40 + HD2 PRO 40 OK 100 100 - 100 HD3 PRO 98 + HD3 PRO 98 OK 93 93 - 100 HD2 PRO 126 + HD2 PRO 126 OK 50 50 - 100 Peak 963 from c13no.peaks (2.27, 2.27, 27.95 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 PRO 40 + HG2 PRO 40 OK 100 100 - 100 HG2 PRO 58 + HG2 PRO 58 OK 98 98 - 100 Peak 966 from c13no.peaks (2.11, 4.69, 65.94 ppm; 5.50 A): 1 out of 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 GLU 67 - HA PRO 40 far 0 97 0 - 9.8-11.7 Violated in 0 structures by 0.00 A. Peak 971 from c13no.peaks (3.70, 3.70, 50.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 40 + HD3 PRO 40 OK 100 100 - 100 Peak 974 from c13no.peaks (2.11, 2.11, 27.95 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 PRO 40 + HG3 PRO 40 OK 100 100 - 100 HG3 PRO 98 + HG3 PRO 98 OK 64 64 - 100 Peak 978 from c13no.peaks (4.09, 4.61, 66.09 ppm; 5.50 A): 2 out of 4 assignments used, quality = 1.00: * HD2 PRO 58 + HA PRO 58 OK 100 100 100 100 3.6-3.6 3.6=100 HA TYR 52 + HA PRO 58 OK 94 97 100 97 4.9-5.4 41/42=88, 2068/46=71 HA LEU 96 - HA PRO 58 far 0 71 0 - 7.4-8.1 HA ALA 63 - HA PRO 58 far 0 97 0 - 9.3-10.1 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 5 assignments used, quality = 1.00: * HD3 PRO 58 + HA PRO 58 OK 100 100 100 100 4.1-4.1 3.6=100 HA GLU 54 - HA PRO 58 far 0 90 0 - 4.8-5.4 HA GLU 113 - HA PRO 58 far 0 89 0 - 7.6-8.2 HD2 PRO 97 - HA PRO 58 far 0 100 0 - 7.6-8.6 QA GLY 128 - HA PRO 58 far 0 76 0 - 8.1-21.1 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): 2 out of 8 assignments used, quality = 1.00: * HD3 PRO 58 + HG3 PRO 58 OK 100 100 100 100 2.3-2.3 2.3=100 HD3 PRO 98 + HG2 PRO 98 OK 50 50 100 100 3.0-3.0 2.3=100 HA GLU 113 - HG3 PRO 58 far 0 89 0 - 6.4-7.4 HA GLU 54 - HG3 PRO 58 far 0 90 0 - 6.5-6.8 QA GLY 128 - HG3 PRO 58 far 0 76 0 - 6.5-19.7 HD2 PRO 97 - HG2 PRO 98 far 0 68 0 - 7.3-7.4 HD2 PRO 126 - HG3 PRO 58 far 0 99 0 - 8.7-16.5 QA GLY 128 - HG2 PRO 98 far 0 45 0 - 9.3-25.3 Violated in 0 structures by 0.00 A. Peak 984 from c13no.peaks (4.09, 2.19, 27.95 ppm; 3.69 A): 1 out of 4 assignments used, quality = 1.00: * HD2 PRO 58 + HG3 PRO 58 OK 100 100 100 100 3.0-3.0 2.3=100 HA GLU 114 - HG3 PRO 58 far 0 100 0 - 8.5-8.9 HA LEU 96 - HG2 PRO 98 far 0 41 0 - 8.7-8.7 HA TYR 52 - HG3 PRO 58 far 0 97 0 - 8.7-9.3 Violated in 0 structures by 0.00 A. Peak 986 from c13no.peaks (4.61, 2.19, 27.95 ppm; 4.29 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 58 + HG3 PRO 58 OK 100 100 100 100 3.9-3.9 3.8=100 HA GLU 125 - HG3 PRO 58 far 0 81 0 - 8.3-15.0 Violated in 0 structures by 0.00 A. Peak 989 from c13no.peaks (4.09, 4.09, 50.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 58 + HD2 PRO 58 OK 100 100 - 100 Peak 990 from c13no.peaks (3.81, 3.81, 50.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 58 + HD3 PRO 58 OK 100 100 - 100 Peak 993 from c13no.peaks (2.19, 2.19, 27.95 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 PRO 58 + HG3 PRO 58 OK 100 100 - 100 HG2 PRO 98 + HG2 PRO 98 OK 65 65 - 100 Peak 995 from c13no.peaks (2.26, 4.09, 50.28 ppm; 3.71 A): 1 out of 4 assignments used, quality = 1.00: * HG2 PRO 58 + HD2 PRO 58 OK 100 100 100 100 2.3-2.3 2.3=100 QG GLU 54 - HD2 PRO 58 far 0 100 0 - 4.5-5.0 HB VAL 119 - HD2 PRO 58 far 0 98 0 - 4.6-5.1 HG2 PRO 97 - HD2 PRO 58 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): 1 out of 1 assignment used, quality = 1.00: * HG3 PRO 58 + HD2 PRO 58 OK 100 100 100 100 3.0-3.0 2.3=100 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 - 6.9-7.4 HA GLN 71 - HA PRO 75 far 0 81 0 - 8.5-9.4 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 - 6.1-8.2 QD ARG 74 - HA PRO 75 far 0 89 0 - 6.3-7.3 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 1 assignment used, quality = 1.00: * QB PRO 75 + HD3 PRO 75 OK 100 100 100 100 2.9-2.9 2.9=100 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 29 99 30 98 2.4-4.5 2.5/1188=59, ~2687=35, ~2682=34, ~2594=34...(13) QB GLU 76 - HD3 PRO 75 far 0 100 0 - 6.1-6.5 QB GLN 82 - HD3 PRO 75 far 0 96 0 - 7.5-8.2 HB2 GLU 81 - HD3 PRO 75 far 0 65 0 - 8.7-10.4 Violated in 0 structures by 0.00 A. Peak 1013 from c13no.peaks (1.99, 1.99, 27.63 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG PRO 75 + QG PRO 75 OK 100 100 - 100 HG LEU 93 + HG LEU 93 OK 93 93 - 100 Peak 1016 from c13no.peaks (3.60, 4.46, 62.99 ppm; 5.50 A): 1 out of 1 assignment used, quality = 1.00: * HD3 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 1017 from c13no.peaks (1.75, 4.46, 62.99 ppm; 4.63 A): 1 out of 4 assignments used, quality = 1.00: * HG3 PRO 109 + HA PRO 109 OK 100 100 100 100 3.9-4.0 3.8=100 HB2 ARG 108 - HA PRO 109 far 0 92 0 - 4.9-5.8 HG LEU 89 - HA PRO 109 far 0 89 0 - 7.7-9.5 HG3 ARG 103 - HA PRO 109 far 0 100 0 - 9.8-13.4 Violated in 0 structures by 0.00 A. Peak 1018 from c13no.peaks (1.89, 4.46, 62.99 ppm; 3.65 A): 1 out of 1 assignment used, quality = 1.00: * HB3 PRO 109 + HA PRO 109 OK 100 100 100 100 2.7-2.7 2.3=100 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 8 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 - 6.5-7.1 HA3 GLY 110 - HA PRO 112 far 0 95 0 - 7.9-8.1 HA2 GLY 94 - HA PRO 112 far 0 87 0 - 9.5-10.4 HA ARG 66 - HA PRO 112 far 0 99 0 - 9.7-10.3 HA VAL 104 - HA PRO 112 far 0 98 0 - 9.8-11.0 HA GLU 81 - HA PRO 112 far 0 65 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 1036 from c13no.peaks (4.13, 3.98, 66.42 ppm; 4.28 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 112 + HA PRO 112 OK 100 100 100 100 4.1-4.1 3.6=100 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 6 assignments used, quality = 1.00: * HB3 PRO 112 + HA PRO 112 OK 100 100 100 100 2.3-2.3 2.3=100 HB2 LEU 93 - HA PRO 112 far 0 78 0 - 4.4-6.4 HB3 PRO 109 - HA PRO 112 far 0 78 0 - 5.5-5.9 HB3 GLU 113 - HA PRO 112 far 0 97 0 - 6.5-6.6 QB ALA 61 - HA PRO 112 far 0 92 0 - 7.1-7.7 HG LEU 118 - HA PRO 112 far 0 68 0 - 7.5-8.2 Violated in 0 structures by 0.00 A. Peak 1038 from c13no.peaks (1.82, 3.98, 66.42 ppm; 4.01 A): 1 out of 3 assignments used, quality = 1.00: * HG3 PRO 112 + HA PRO 112 OK 100 100 100 100 3.9-3.9 3.8=100 HG2 GLN 91 - HA PRO 112 far 0 90 0 - 8.7-10.2 HG LEU 86 - HA PRO 112 far 0 90 0 - 9.3-10.7 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 6 assignments used, quality = 1.00: * HB2 PRO 112 + HB3 PRO 112 OK 100 100 100 100 1.8-1.8 1.8=100 QB GLU 85 - HB3 PRO 112 far 0 71 0 - 4.1-5.1 QB GLU 114 - HB3 PRO 112 far 0 90 0 - 6.6-6.9 HG2 PRO 109 - HB3 PRO 112 far 0 99 0 - 7.3-8.6 QB GLN 59 - HB3 PRO 112 far 0 96 0 - 9.3-10.3 HB3 PRO 58 - HB3 PRO 112 far 0 76 0 - 9.6-10.2 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 - 5.8-6.8 HB3 SER 111 - HB3 PRO 112 far 0 93 0 - 6.4-6.9 HA GLN 91 - HB3 PRO 112 far 0 97 0 - 7.3-8.3 HA GLN 59 - HB3 PRO 112 far 0 73 0 - 8.0-8.9 HA GLN 82 - HB3 PRO 112 far 0 65 0 - 9.0-10.1 Violated in 0 structures by 0.00 A. Peak 1045 from c13no.peaks (2.54, 2.54, 28.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 PRO 112 + HG2 PRO 112 OK 100 100 - 100 Peak 1049 from c13no.peaks (3.98, 2.54, 28.60 ppm; 4.09 A): 1 out of 6 assignments used, quality = 1.00: * HA PRO 112 + HG2 PRO 112 OK 100 100 100 100 4.0-4.0 3.8=100 HB3 SER 111 - HG2 PRO 112 far 0 93 0 - 5.5-6.4 HA GLN 82 - HG2 PRO 112 far 0 65 0 - 6.8-7.8 HA PHE 92 - HG2 PRO 112 far 0 95 0 - 7.9-9.1 HA GLN 59 - HG2 PRO 112 far 0 73 0 - 8.9-9.7 HA GLN 91 - HG2 PRO 112 far 0 97 0 - 9.0-10.2 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 2 assignments used, quality = 1.00: * HG2 PRO 112 + HG3 PRO 112 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 CYS 69 - HG3 PRO 112 far 0 63 0 - 9.3-11.8 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 5 assignments used, quality = 1.00: * HA PRO 112 + HG3 PRO 112 OK 100 100 100 100 3.9-3.9 3.8=100 HB3 SER 111 - HG3 PRO 112 far 0 93 0 - 5.0-5.7 HA GLN 82 - HG3 PRO 112 far 0 65 0 - 7.4-8.1 HA GLN 59 - HG3 PRO 112 far 0 73 0 - 7.8-8.6 HA PHE 92 - HG3 PRO 112 far 0 95 0 - 8.3-9.5 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 4 assignments used, quality = 1.00: * HB3 PRO 126 + HA PRO 126 OK 100 100 100 100 2.3-2.3 2.3=100 QB ARG 123 - HA PRO 126 far 0 99 0 - 4.0-10.1 HB3 GLU 60 - HA PRO 126 far 0 76 0 - 9.0-21.8 HB2 ARG 103 - HA PRO 126 far 0 93 0 - 9.3-19.1 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 - 4.7-6.1 QB GLU 99 - HA PRO 126 far 0 78 0 - 7.5-17.3 HB3 PRO 58 - HA PRO 126 far 0 99 0 - 7.8-17.9 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 - 4.1-5.4 QG GLU 125 - HB3 PRO 126 far 0 99 0 - 4.8-6.8 QG GLU 99 - HB3 PRO 126 far 0 68 0 - 7.0-16.8 QB GLN 107 - HB3 PRO 126 far 0 95 0 - 7.8-21.7 HG2 PRO 97 - HB3 PRO 126 far 0 63 0 - 8.1-20.5 Violated in 0 structures by 0.00 A. Peak 1062 from c13no.peaks (1.98, 1.98, 32.16 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 PRO 126 + HB3 PRO 126 OK 100 100 - 100 HB2 PRO 109 + HB2 PRO 109 OK 95 95 - 100 Peak 1064 from c13no.peaks (2.07, 2.07, 27.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG PRO 126 + QG PRO 126 OK 100 100 - 100 Peak 1066 from c13no.peaks (3.82, 2.07, 27.63 ppm; 3.23 A): 1 out of 6 assignments used, quality = 1.00: * HD2 PRO 126 + QG PRO 126 OK 100 100 100 100 2.2-2.2 2.2=100 QA GLY 128 - QG PRO 126 far 0 90 0 - 3.4-7.2 HA GLU 54 - QG PRO 126 far 0 98 0 - 4.3-15.9 HD3 PRO 58 - QG PRO 126 far 0 99 0 - 4.5-15.6 HA VAL 104 - QG PRO 126 far 0 71 0 - 8.4-19.3 HD2 PRO 97 - QG PRO 126 far 0 100 0 - 8.9-19.0 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 8 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 - 5.2-6.4 HG3 GLU 85 - HB2 PRO 112 far 0 83 0 - 6.3-7.6 HG2 PRO 40 - HB3 PRO 38 far 0 100 0 - 6.3-8.4 HG3 GLU 114 - HB2 PRO 112 far 0 86 0 - 6.7-7.7 HB VAL 119 - HB2 PRO 112 far 0 86 0 - 9.4-11.5 HB2 GLN 64 - HB2 PRO 112 far 0 73 0 - 9.7-10.6 HG2 PRO 58 - HB2 PRO 112 far 0 85 0 - 10.0-10.6 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 LEU 87 - HB2 PRO 112 far 0 53 0 - 8.4-8.7 Violated in 0 structures by 0.00 A. Peak 1075 from c13no.peaks (2.08, 2.08, 32.81 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 PRO 38 + HB3 PRO 38 OK 100 100 - 100 HB2 PRO 112 + HB2 PRO 112 OK 70 70 - 100 Peak 1077 from c13no.peaks (2.04, 2.04, 26.98 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG PRO 38 + QG PRO 38 OK 100 100 - 100 HG LEU 68 + HG LEU 68 OK 98 98 - 100 Peak 1079 from c13no.peaks (3.93, 3.93, 51.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PRO 38 + QD PRO 38 OK 100 100 - 100 Peak 1081 from c13no.peaks (3.83, 4.16, 66.36 ppm; 4.40 A): 1 out of 2 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 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 3 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 - 5.5-6.9 QB GLN 105 - HA PRO 98 far 0 99 0 - 7.3-8.0 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 4 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 - 7.9-8.4 HG LEU 93 - HA PRO 98 far 0 99 0 - 8.9-12.0 HB VAL 104 - HA PRO 98 far 0 76 0 - 9.3-9.7 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 4 assignments used, quality = 1.00: * HD2 PRO 97 + HD3 PRO 97 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 PRO 98 - HD3 PRO 97 far 0 89 0 - 6.2-6.2 HA GLU 54 - HD3 PRO 97 far 0 95 0 - 7.5-8.4 HA VAL 104 - HD3 PRO 97 far 0 81 0 - 8.9-9.3 Violated in 0 structures by 0.00 A. Peak 1109 from c13no.peaks (3.82, 3.82, 50.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 97 + HD2 PRO 97 OK 100 100 - 100 Peak 1110 from c13no.peaks (3.24, 3.82, 50.60 ppm; 3.38 A): 1 out of 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 - 9.5-11.2 Violated in 0 structures by 0.00 A. Peak 1113 from c13no.peaks (4.76, 4.76, 61.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 97 + HA PRO 97 OK 100 100 - 100 Peak 1114 from c13no.peaks (3.82, 4.76, 61.93 ppm; 5.38 A): 2 out of 2 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 2.4-2.4 2.5=100 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 1 assignment used, quality = 1.00: * HD3 PRO 97 + HA PRO 97 OK 100 100 100 100 4.1-4.1 3.6=100 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): 4 out of 5 assignments used, quality = 1.00: * HB3 PRO 97 + HA PRO 97 OK 100 100 100 100 2.3-2.3 2.3=100 HG3 GLN 101 + HA PRO 97 OK 85 87 100 98 4.1-4.6 4094/4.5=59, 1184/5.9=52, 4093/6.0=47, 4090/6.0=44...(7) HB2 GLN 101 + HA PRO 97 OK 37 78 100 48 5.1-5.2 3506/6.4=33, 3316/6.0=22 QB GLU 99 + HA PRO 97 OK 31 97 33 97 5.5-6.3 1191/1190=72, ~465=49, ~3444=45, ~3445=44 QB GLU 54 - HA PRO 97 far 0 89 0 - 8.7-9.7 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 2 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 4.6-4.6 4.6=100 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 3 assignments used, quality = 1.00: * HG2 PRO 97 + HA PRO 97 OK 100 100 100 100 3.9-3.9 3.8=100 QG GLU 54 - HA PRO 97 far 0 83 0 - 7.1-7.9 HB VAL 119 - HA PRO 97 far 0 93 0 - 9.2-11.5 Violated in 0 structures by 0.00 A. Peak 1121 from c13no.peaks (2.58, 2.58, 31.19 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 97 + HB2 PRO 97 OK 100 100 - 100 Peak 1122 from c13no.peaks (2.03, 2.03, 31.19 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PRO 97 + HB3 PRO 97 OK 100 100 - 100 Peak 1127 from c13no.peaks (2.28, 2.28, 28.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 PRO 97 + HG2 PRO 97 OK 100 100 - 100 Peak 1128 from c13no.peaks (2.10, 2.10, 28.28 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG3 PRO 97 + HG3 PRO 97 OK 100 100 - 100 HG3 PRO 98 + HG3 PRO 98 OK 98 98 - 100 HG2 PRO 109 + HG2 PRO 109 OK 98 98 - 100 Peak 1133 from c13no.peaks (2.79, 2.79, 41.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 37 + HB2 ASP 37 OK 100 100 - 100 Peak 1134 from c13no.peaks (2.64, 2.64, 41.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 37 + HB3 ASP 37 OK 100 100 - 100 Peak 1138 from c13no.peaks (2.79, 4.93, 52.55 ppm; 3.63 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASP 37 + HA ASP 37 OK 100 100 100 100 2.6-3.0 3.0=100 HB3 TRP 72 - HA ASP 37 far 0 60 0 - 9.8-13.4 Violated in 0 structures by 0.00 A. Peak 1139 from c13no.peaks (2.64, 4.93, 52.55 ppm; 3.32 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 37 + HA ASP 37 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1142 from c13no.peaks (4.93, 4.93, 52.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASP 37 + HA ASP 37 OK 100 100 - 100 Peak 1143 from c13no.peaks (0.29, 0.29, 29.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 44 + HB3 ARG 44 OK 100 100 - 100 Peak 1144 from c13no.peaks (1.50, 1.50, 29.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ARG 44 + HB2 ARG 44 OK 100 100 - 100 Peak 1145 from c13no.peaks (2.61, 2.61, 42.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 44 + HD3 ARG 44 OK 100 100 - 100 Peak 1146 from c13no.peaks (3.18, 3.18, 42.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 ARG 44 + HD2 ARG 44 OK 100 100 - 100 Peak 1149 from c13no.peaks (2.61, 2.73, 60.63 ppm; 4.54 A): 1 out of 3 assignments used, quality = 0.89: * HD3 ARG 44 + HA ARG 44 OK 89 100 90 98 2.8-4.7 5.4=61, 1.8/1150=59, 1834/2.9=50, ~705=36...(7) HB2 CYS 69 - HA ARG 44 far 0 99 0 - 4.8-7.4 HB3 PHE 50 - HA ARG 44 far 0 99 0 - 8.6-9.5 Violated in 2 structures by 0.01 A. Peak 1150 from c13no.peaks (3.18, 2.73, 60.63 ppm; 5.33 A): 1 out of 3 assignments used, quality = 1.00: * HD2 ARG 44 + HA ARG 44 OK 100 100 100 100 3.0-5.1 5.4=98, 1.8/1149=95, 705/2.9=67, ~706=53...(7) QD ARG 74 - HA ARG 44 far 0 96 0 - 8.0-9.5 HD3 ARG 70 - HA ARG 44 far 0 85 0 - 9.9-11.5 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 2.3-2.7 3.0=100 QD1 LEU 73 - HA ARG 44 far 0 93 0 - 5.1-6.1 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 2.5-3.0 3.0=100 HB3 LEU 68 - HA ARG 44 far 0 95 0 - 5.0-7.2 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 2.2-3.0 3.9=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 2.6-3.6 3.9=100 QD2 LEU 65 - HA ARG 44 far 0 99 0 - 6.6-7.6 Violated in 0 structures by 0.00 A. Peak 1160 from c13no.peaks (0.60, 0.60, 26.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 ARG 44 + HG2 ARG 44 OK 100 100 - 100 Peak 1161 from c13no.peaks (-0.75, -0.75, 26.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 ARG 44 + HG3 ARG 44 OK 100 100 - 100 Peak 1166 from c13no.peaks (1.65, 1.65, 28.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG ARG 46 + QG ARG 46 OK 100 100 - 100 Peak 1167 from c13no.peaks (3.98, 1.65, 28.60 ppm; 3.58 A): 1 out of 3 assignments used, quality = 1.00: * HA ARG 46 + QG ARG 46 OK 100 100 100 100 2.0-3.2 3.3=100 HA GLN 71 - QG ARG 46 far 0 100 0 - 8.3-11.7 HA GLN 91 - QG ARG 46 far 0 97 0 - 9.7-11.9 Violated in 0 structures by 0.00 A. Peak 1169 from c13no.peaks (3.25, 3.25, 43.81 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD ARG 46 + QD ARG 46 OK 100 100 - 100 QD ARG 103 + QD ARG 103 OK 93 93 - 100 Peak 1170 from c13no.peaks (3.98, 3.25, 43.81 ppm; 3.81 A increased from 3.39 A): 1 out of 7 assignments used, quality = 0.92: * HA ARG 46 + QD ARG 46 OK 92 100 95 97 2.0-4.3 4.2=72, 3.0/661=57, ~664=38, ~1961=31...(6) QA GLY 106 - QD ARG 103 far 6 55 10 - 3.7-5.1 HA ILE 100 - QD ARG 103 far 0 53 0 - 4.6-5.6 QA GLY 127 - QD ARG 103 far 0 90 0 - 5.0-16.7 HA GLN 105 - QD ARG 103 far 0 95 0 - 6.6-8.0 QA GLY 121 - QD ARG 103 far 0 97 0 - 6.7-7.9 HA GLN 71 - QD ARG 46 far 0 100 0 - 7.6-11.1 Violated in 3 structures by 0.03 A. Peak 1172 from c13no.peaks (3.83, 3.83, 55.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 48 + HA ARG 48 OK 100 100 - 100 Peak 1173 from c13no.peaks (2.84, 3.83, 55.78 ppm; 3.78 A): 1 out of 1 assignment used, quality = 0.99: * QD ARG 48 + HA ARG 48 OK 99 100 100 99 2.0-3.8 1185=91, 744/2.9=45, 2.5/1350=35, ~747=31...(7) Violated in 2 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 2.3-2.5 2.5=100 HG LEU 87 - HA ARG 48 far 0 68 0 - 7.7-8.5 HB2 LEU 45 - HA ARG 48 far 0 65 0 - 7.8-8.7 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 5 assignments used, quality = 1.00: * QG ARG 48 + HA ARG 48 OK 100 100 100 100 2.0-2.9 3.4=100 QB ALA 95 - HA ARG 48 far 0 99 0 - 4.9-5.6 QG ARG 46 - HA ARG 48 far 0 60 0 - 6.5-8.2 HG LEU 45 - HA ARG 48 far 0 100 0 - 7.5-9.5 QB ALA 43 - HA ARG 48 far 0 98 0 - 8.2-8.9 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 1 assignment used, quality = 1.00: * HA ARG 48 + QG ARG 48 OK 100 100 100 100 2.0-2.9 3.4=100 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 1 assignment used, quality = 1.00: * HA ARG 48 + QB ARG 48 OK 100 100 100 100 2.3-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 1185 from c13no.peaks (3.83, 2.84, 42.84 ppm; 3.89 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 48 + QD ARG 48 OK 100 100 100 100 2.0-3.8 1173=100, 2.9/744=48, 1350/2.5=38, ~747=33...(7) Violated in 0 structures by 0.00 A. Peak 1188 from c13no.peaks (3.16, 3.62, 60.59 ppm; 3.81 A): 1 out of 3 assignments used, quality = 0.92: HD3 PRO 75 + HA ARG 70 OK 92 93 100 99 2.2-3.2 2688=73, 1.8/2687=57, 2704/314=40, 2680/2996=32...(11) ! HD3 ARG 70 - HA ARG 70 far 13 100 13 - 3.2-4.3 HD2 ARG 44 - HA ARG 70 far 0 85 0 - 9.3-12.2 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 2.3-3.6 1195=100, 213/1.8=50, 214/3.0=49, 2.9/2607=44...(12) 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 5 assignments used, quality = 1.00: * HG2 ARG 70 + HA ARG 70 OK 100 100 100 100 2.3-3.6 1193=96, 1.8/213=49, 3.0/214=48, 2574/2996=43...(12) QE MET 83 - HA ARG 70 far 0 60 0 - 3.9-4.6 QB LEU 84 - HA ARG 70 far 0 97 0 - 4.9-5.5 QD LYS 80 - HA ARG 70 far 0 100 0 - 5.4-7.7 Violated in 0 structures by 0.00 A. Peak 1196 from c13no.peaks (3.23, 3.23, 43.16 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 ARG 70 + HD2 ARG 70 OK 100 100 - 100 Peak 1197 from c13no.peaks (3.16, 3.16, 43.16 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 70 + HD3 ARG 70 OK 100 100 - 100 Peak 1200 from c13no.peaks (1.53, 1.53, 32.61 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 78 + HB3 ARG 78 OK 100 100 - 100 Peak 1201 from c13no.peaks (1.53, 4.63, 56.61 ppm; 3.73 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ARG 78 + HA ARG 78 OK 100 100 100 100 3.0-3.0 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 3 assignments used, quality = 1.00: * HG3 ARG 78 + HA ARG 78 OK 100 100 100 100 2.4-3.3 4.2=95, 1.8/272=88, 2831/3.0=52, 3.0/273=48...(16) HB3 LYS 80 - HA ARG 78 far 0 85 0 - 8.8-9.5 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 3.7-4.4 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 2 assignments used, quality = 1.00: * HA ARG 123 + QB ARG 123 OK 100 100 100 100 2.2-2.5 2.5=100 HA LEU 122 - QB ARG 123 far 0 90 0 - 5.1-5.4 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 - 8.2-10.5 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 2 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 - 7.6-9.0 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 4 assignments used, quality = 1.00: * QB ARG 123 + HA ARG 123 OK 100 100 100 100 2.2-2.5 2.5=100 HB3 PRO 126 - HA ARG 123 far 0 99 0 - 4.5-12.4 HB2 ARG 103 - HA ARG 123 far 0 78 0 - 7.2-8.8 HB VAL 104 - HA ARG 123 far 0 99 0 - 9.5-11.0 Violated in 0 structures by 0.00 A. Peak 1231 from c13no.peaks (1.82, 4.33, 57.00 ppm; 3.79 A increased from 3.37 A): 1 out of 5 assignments used, quality = 0.99: * HG2 ARG 123 + HA ARG 123 OK 99 100 100 99 2.3-3.7 4034=91, 1301/2.9=58, ~4043=33, ~3563=32...(10) HB3 ARG 124 - HA ARG 123 far 0 76 0 - 4.2-6.5 HB2 LEU 122 - HA ARG 123 far 0 68 0 - 5.6-5.8 HG2 ARG 103 - HA ARG 123 far 0 97 0 - 6.2-7.6 HB ILE 100 - HA ARG 123 far 0 99 0 - 7.9-9.3 Violated in 0 structures by 0.00 A. Peak 1232 from c13no.peaks (1.75, 4.33, 57.00 ppm; 3.94 A increased from 3.31 A): 1 out of 2 assignments used, quality = 1.00: * HG3 ARG 123 + HA ARG 123 OK 100 100 100 100 2.1-3.8 3.9=100 HG3 ARG 103 - HA ARG 123 far 0 98 0 - 7.7-9.3 Violated in 0 structures by 0.00 A. Peak 1233 from c13no.peaks (3.32, 3.32, 44.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD ARG 123 + QD ARG 123 OK 100 100 - 100 Peak 1235 from c13no.peaks (4.33, 3.32, 44.13 ppm; 4.42 A increased from 3.93 A): 1 out of 3 assignments used, quality = 1.00: * HA ARG 123 + QD ARG 123 OK 100 100 100 100 3.7-4.4 4.2=100 HA LEU 122 - QD ARG 123 far 0 90 0 - 6.5-7.3 HA ALA 61 - QD ARG 123 far 0 97 0 - 9.8-11.1 Violated in 2 structures by 0.00 A. Peak 1238 from c13no.peaks (1.80, 4.37, 56.29 ppm; 3.29 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ARG 124 + HA ARG 124 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 ARG 123 - HA ARG 124 far 2 76 3 - 3.3-6.9 Violated in 0 structures by 0.00 A. Peak 1240 from c13no.peaks (1.80, 1.80, 31.47 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 124 + HB3 ARG 124 OK 100 100 - 100 Peak 1242 from c13no.peaks (4.37, 1.80, 31.47 ppm; 3.61 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 124 + HB3 ARG 124 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1243 from c13no.peaks (1.68, 1.68, 27.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG ARG 124 + QG ARG 124 OK 100 100 - 100 Peak 1244 from c13no.peaks (4.37, 1.68, 27.31 ppm; 3.90 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 124 + QG ARG 124 OK 100 100 100 100 2.1-3.3 3.4=100 Violated in 0 structures by 0.00 A. Peak 1246 from c13no.peaks (3.22, 3.22, 43.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD ARG 124 + QD ARG 124 OK 100 100 - 100 Peak 1247 from c13no.peaks (4.37, 3.22, 43.48 ppm; 4.32 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 124 + QD ARG 124 OK 100 100 100 100 3.3-4.3 4.4=95, 573/2.1=92, 3.0/4051=87, 3.0/4052=86...(8) Violated in 0 structures by 0.00 A. Peak 1251 from c13no.peaks (4.32, 4.32, 55.46 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA ARG 108 + HA ARG 108 OK 100 100 - 100 HA ALA 61 + HA ALA 61 OK 75 75 - 100 HA GLN 107 + HA GLN 107 OK 54 54 - 100 Peak 1252 from c13no.peaks (4.13, 4.13, 55.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 74 + HA ARG 74 OK 100 100 - 100 Peak 1253 from c13no.peaks (1.76, 1.76, 28.93 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 ARG 108 + HB2 ARG 108 OK 100 100 - 100 HG2 ARG 70 + HG2 ARG 70 OK 61 61 - 100 Peak 1254 from c13no.peaks (1.71, 1.71, 28.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 108 + HB3 ARG 108 OK 100 100 - 100 Peak 1255 from c13no.peaks (1.59, 1.59, 27.31 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG ARG 74 + QG ARG 74 OK 100 100 - 100 HG LEU 45 + HG LEU 45 OK 29 29 - 100 Peak 1256 from c13no.peaks (1.53, 1.53, 26.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG ARG 108 + QG ARG 108 OK 100 100 - 100 Peak 1257 from c13no.peaks (3.27, 3.27, 43.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 ARG 108 + HD2 ARG 108 OK 100 100 - 100 Peak 1258 from c13no.peaks (3.15, 3.15, 43.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 108 + HD3 ARG 108 OK 100 100 - 100 Peak 1259 from c13no.peaks (3.19, 3.19, 44.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD ARG 74 + QD ARG 74 OK 100 100 - 100 Peak 1263 from c13no.peaks (4.13, 4.13, 55.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 74 + HA ARG 74 OK 100 100 - 100 Peak 1264 from c13no.peaks (3.19, 4.13, 55.78 ppm; 4.43 A): 2 out of 2 assignments used, quality = 1.00: * QD ARG 74 + HA ARG 74 OK 100 100 100 100 2.1-4.3 2653=99, 2.1/1265=96, 2669/5.8=27 HD3 PRO 75 + HA ARG 74 OK 89 89 100 100 2.6-2.8 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 = 0.87: * QG ARG 74 + HA ARG 74 OK 87 100 100 87 2.1-3.0 3.4=80, 2.1/2653=35 QB ALA 43 - HA ARG 74 far 0 76 0 - 7.1-8.1 QG ARG 66 - HA ARG 74 far 0 100 0 - 9.7-10.8 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 - 5.3-6.4 HG LEU 84 - QD ARG 74 far 0 81 0 - 7.8-10.4 HG LEU 87 - QD ARG 74 far 0 97 0 - 9.1-10.9 HB3 GLU 41 - QD ARG 74 far 0 100 0 - 9.2-11.4 HG2 ARG 78 - QD ARG 74 far 0 60 0 - 9.9-12.2 Violated in 1 structures by 0.00 A. Peak 1270 from c13no.peaks (1.92, 3.19, 44.13 ppm; 3.32 A increased from 3.12 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ARG 74 + QD ARG 74 OK 100 100 100 100 2.0-3.4 3.2=100 QB ARG 46 - QD ARG 74 far 0 100 0 - 9.9-11.3 Violated in 2 structures by 0.00 A. Peak 1273 from c13no.peaks (3.15, 4.32, 55.46 ppm; 4.10 A): 1 out of 2 assignments used, quality = 0.99: * HD3 ARG 108 + HA ARG 108 OK 99 100 100 99 2.1-3.0 3636=91, 1.8/3635=83, 3640/3634=48 HD3 ARG 108 - HA GLN 107 far 0 61 0 - 5.8-7.3 Violated in 0 structures by 0.00 A. Peak 1274 from c13no.peaks (3.27, 4.32, 55.46 ppm; 4.53 A): 1 out of 5 assignments used, quality = 1.00: * HD2 ARG 108 + HA ARG 108 OK 100 100 100 100 2.0-3.6 3635=100, 1.8/1273=88 HD2 ARG 108 - HA GLN 107 far 0 61 0 - 5.1-7.0 QD ARG 103 - HA GLN 107 far 0 33 0 - 5.7-7.4 HB2 PHE 50 - HA ALA 61 far 0 67 0 - 6.6-7.5 QD ARG 103 - HA ARG 108 far 0 65 0 - 7.7-9.4 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 4 assignments used, quality = 1.00: * HB3 ARG 108 + HA ARG 108 OK 100 100 100 100 2.4-2.9 3.0=100 HB3 ARG 108 - HA GLN 107 far 0 61 0 - 4.1-5.9 QB GLN 91 - HA ALA 61 far 0 46 0 - 7.7-8.9 HG LEU 89 - HA ARG 108 far 0 78 0 - 8.2-9.1 Violated in 0 structures by 0.00 A. Peak 1276 from c13no.peaks (1.76, 4.32, 55.46 ppm; 3.71 A): 1 out of 8 assignments used, quality = 1.00: * HB2 ARG 108 + HA ARG 108 OK 100 100 100 100 2.7-3.0 3.0=100 HB2 ARG 108 - HA GLN 107 far 0 61 0 - 4.1-5.4 HG3 PRO 109 - HA ARG 108 far 0 92 0 - 4.1-4.6 HB2 LEU 62 - HA ALA 61 far 0 69 0 - 5.5-5.8 HB3 GLU 53 - HA ALA 61 far 0 42 0 - 6.9-7.8 HG3 ARG 103 - HA GLN 107 far 0 44 0 - 7.2-10.2 HG3 PRO 109 - HA GLN 107 far 0 51 0 - 7.4-8.5 HG3 ARG 103 - HA ARG 108 far 0 83 0 - 8.2-11.4 Violated in 0 structures by 0.00 A. Peak 1277 from c13no.peaks (1.53, 4.32, 55.46 ppm; 3.55 A): 1 out of 6 assignments used, quality = 1.00: * QG ARG 108 + HA ARG 108 OK 100 100 100 100 2.2-2.9 3.4=100 QG ARG 108 - HA GLN 107 far 0 61 0 - 3.9-6.1 QB ALA 63 - HA ALA 61 far 0 53 0 - 4.7-5.1 HB3 LEU 68 - HA ALA 61 far 0 66 0 - 7.9-9.7 QB ALA 117 - HA GLN 107 far 0 59 0 - 8.8-9.8 QB ALA 117 - HA ARG 108 far 0 99 0 - 9.2-9.6 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 - 4.5-6.9 HG3 ARG 103 - QG ARG 108 far 0 83 0 - 8.5-12.0 Violated in 0 structures by 0.00 A. Peak 1286 from c13no.peaks (1.71, 1.53, 26.01 ppm; 3.24 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ARG 108 + QG ARG 108 OK 100 100 100 100 2.2-2.5 2.5=100 HG LEU 89 - QG ARG 108 far 0 78 0 - 7.5-10.6 Violated in 0 structures by 0.00 A. Peak 1287 from c13no.peaks (3.04, 3.04, 43.48 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD3 ARG 66 + HD3 ARG 66 OK 100 100 - 100 HD2 ARG 78 + HD2 ARG 78 OK 43 43 - 100 Peak 1288 from c13no.peaks (3.09, 3.09, 43.48 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD2 ARG 66 + HD2 ARG 66 OK 100 100 - 100 HD2 ARG 78 + HD2 ARG 78 OK 39 39 - 100 Peak 1289 from c13no.peaks (3.80, 3.04, 43.48 ppm; 5.19 A): 1 out of 6 assignments used, quality = 1.00: * HA ARG 66 + HD3 ARG 66 OK 100 100 100 100 4.1-5.0 4.6=100 HA LEU 62 - HD3 ARG 66 far 13 85 15 - 4.9-7.6 HA LYS 80 - HD2 ARG 78 far 0 66 0 - 7.0-7.8 HA LYS 80 - HD3 ARG 66 far 0 97 0 - 7.1-9.4 HA GLU 113 - HD3 ARG 66 far 0 100 0 - 7.6-11.2 HD3 PRO 112 - HD3 ARG 66 far 0 99 0 - 9.4-12.2 Violated in 0 structures by 0.00 A. Peak 1290 from c13no.peaks (3.80, 3.09, 43.48 ppm; 5.50 A increased from 5.27 A): 1 out of 5 assignments used, quality = 1.00: * HA ARG 66 + HD2 ARG 66 OK 100 100 100 100 4.2-5.5 4.6=100 HA LEU 62 - HD2 ARG 66 far 0 85 0 - 6.0-7.9 HA LYS 80 - HD2 ARG 66 far 0 97 0 - 6.8-9.8 HA LYS 80 - HD2 ARG 78 far 0 63 0 - 7.0-7.8 HA GLU 113 - HD2 ARG 66 far 0 100 0 - 9.0-11.8 Violated in 6 structures by 0.01 A. Peak 1292 from c13no.peaks (3.04, 3.80, 60.81 ppm; 5.03 A): 1 out of 5 assignments used, quality = 1.00: * HD3 ARG 66 + HA ARG 66 OK 100 100 100 100 4.1-5.0 4.6=100 HB3 PHE 92 - HA GLU 113 far 0 50 0 - 6.4-7.3 HB3 PHE 47 - HA ARG 66 far 0 100 0 - 7.4-8.6 HD3 ARG 66 - HA GLU 113 far 0 58 0 - 7.6-11.2 HB3 PHE 92 - HA ARG 66 far 0 95 0 - 8.0-8.8 Violated in 0 structures by 0.00 A. Peak 1294 from c13no.peaks (1.59, 1.59, 30.54 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG ARG 66 + QG ARG 66 OK 100 100 - 100 Peak 1300 from c13no.peaks (2.32, 2.32, 35.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 41 + HG2 GLU 41 OK 100 100 - 100 Peak 1306 from c13no.peaks (2.19, 2.19, 35.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 41 + HG3 GLU 41 OK 100 100 - 100 Peak 1308 from c13no.peaks (2.19, 4.47, 58.24 ppm; 4.29 A): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 41 + HA GLU 41 OK 100 100 100 100 3.1-4.0 4.0=100 Violated in 0 structures by 0.00 A. Peak 1311 from c13no.peaks (2.26, 2.26, 37.01 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG GLU 54 + QG GLU 54 OK 100 100 - 100 HG3 GLU 114 + HG3 GLU 114 OK 98 98 - 100 Peak 1316 from c13no.peaks (2.45, 3.96, 60.16 ppm; 3.59 A): 1 out of 3 assignments used, quality = 1.00: * HG3 GLN 59 + HA GLN 59 OK 100 100 100 100 2.2-3.4 2203=100, 1.8/2204=66, 2219/2.9=54, 2205/2197=36...(16) HG2 GLU 113 - HA GLN 59 far 0 90 0 - 4.6-6.7 HG3 GLN 71 - HA ARG 46 far 0 58 0 - 8.5-12.6 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 4 assignments used, quality = 1.00: * HB3 GLU 60 + HA GLU 60 OK 100 100 100 100 2.3-2.4 3.0=100 QB ARG 70 + HA GLU 67 OK 42 57 98 77 1.9-2.9 3.3/2593=27, 989/196=24, 2.5/2596=22, 276/2481=17...(7) QG PRO 75 - HA GLU 67 far 0 74 0 - 6.2-7.9 HB2 GLU 81 - HA GLU 67 far 0 87 0 - 8.7-11.3 Violated in 0 structures by 0.00 A. Peak 1324 from c13no.peaks (2.35, 4.22, 59.32 ppm; 3.94 A increased from 3.32 A): 2 out of 4 assignments used, quality = 1.00: * HG3 GLU 60 + HA GLU 60 OK 100 100 100 100 3.7-3.8 2226=98, 1.8/2227=88, 2239/3.0=48, ~138=46...(14) HG2 GLU 67 + HA GLU 67 OK 70 70 100 100 2.8-3.8 4.0=97, 1.8/191=64, 950/3.0=52, ~951=35...(11) HG2 GLU 67 - HA GLU 60 far 0 83 0 - 8.8-10.6 HB2 LEU 87 - HA GLU 67 far 0 54 0 - 9.0-10.2 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; 3.81 A increased from 3.39 A): 1 out of 4 assignments used, quality = 1.00: * HA GLN 64 + HG3 GLN 64 OK 100 100 100 100 3.7-3.8 3.9=95, 159/1.8=81, 3.0/2334=76, 2.9/908=63...(14) HA ALA 63 - HG3 GLN 64 far 0 85 0 - 5.7-6.0 HA TYR 52 - HG3 GLN 64 far 0 85 0 - 6.5-7.4 HA PHE 50 - HG3 GLN 64 far 0 81 0 - 7.6-8.4 Violated in 2 structures by 0.00 A. Peak 1337 from c13no.peaks (4.12, 2.73, 34.43 ppm; 3.62 A): 1 out of 4 assignments used, quality = 1.00: * HA GLN 64 + HG2 GLN 64 OK 100 100 100 100 2.7-2.8 159=100, 1336/1.8=68, 2.9/907=59, 1340/3.0=57...(17) HA ALA 63 - HG2 GLN 64 far 0 85 0 - 4.9-5.1 HA TYR 52 - HG2 GLN 64 far 0 85 0 - 8.2-9.2 HA PHE 50 - HG2 GLN 64 far 0 81 0 - 8.7-9.7 Violated in 0 structures by 0.00 A. Peak 1338 from c13no.peaks (2.28, 2.28, 29.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 GLN 64 + HB2 GLN 64 OK 100 100 - 100 Peak 1339 from c13no.peaks (2.48, 4.12, 59.24 ppm; 3.98 A increased from 3.35 A): 1 out of 3 assignments used, quality = 1.00: * HG3 GLN 64 + HA GLN 64 OK 100 100 100 100 3.7-3.8 3.9=100 HG3 GLN 64 - HA TYR 52 far 0 71 0 - 6.5-7.4 HB3 CYS 69 - HA GLN 64 far 0 68 0 - 7.7-10.4 Violated in 0 structures by 0.00 A. Peak 1340 from c13no.peaks (2.14, 4.12, 59.24 ppm; 2.85 A): 2 out of 9 assignments used, quality = 0.99: * HB3 GLN 64 + HA GLN 64 OK 99 100 100 99 2.3-2.3 3.0=86, 3.0/159=34, 910/2.9=34, 3.0/1336=31...(15) QB GLU 67 + HA GLN 64 OK 20 85 35 67 2.7-3.6 3.4/214=26, 2.5/2454=26, 2466=25, 2.5/2453=16 QG GLU 53 - HA TYR 52 far 0 63 0 - 3.2-3.4 HB2 LEU 68 - HA GLN 64 far 0 78 0 - 4.8-8.1 HB2 GLU 60 - HA TYR 52 far 0 59 0 - 6.6-7.8 HB2 GLU 60 - HA GLN 64 far 0 92 0 - 8.1-8.5 HB3 GLN 64 - HA TYR 52 far 0 71 0 - 8.2-9.3 QB GLN 71 - HA GLN 64 far 0 100 0 - 8.3-9.6 QG GLU 53 - HA GLN 64 far 0 96 0 - 8.7-9.1 Violated in 0 structures by 0.00 A. Peak 1344 from c13no.peaks (2.28, 2.73, 34.43 ppm; 3.18 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLN 64 + HG2 GLN 64 OK 100 100 100 100 2.9-2.9 3.0=100 HG3 GLU 67 - HG2 GLN 64 far 0 60 0 - 6.5-7.6 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 5 assignments used, quality = 1.00: * HB3 GLN 64 + HG2 GLN 64 OK 100 100 100 100 2.7-2.8 3.0=100 QB GLU 67 - HG2 GLN 64 far 0 85 0 - 5.1-5.9 HB2 GLU 60 - HG2 GLN 64 far 0 92 0 - 5.5-5.9 QG GLU 53 - HG2 GLN 64 far 0 96 0 - 6.9-7.4 HB2 LEU 68 - HG2 GLN 64 far 0 78 0 - 7.0-10.3 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 = 0.75: QG GLN 82 + HA GLN 82 OK 52 59 100 89 2.2-3.1 3.3=83, 1056/2.9=32, ~1354=5 * HG3 GLN 71 + HA GLN 71 OK 47 100 50 94 2.2-3.8 3.9=51, 1.8/1355=51, 2628/3.0=37, ~271=25...(7) HG2 GLU 113 - HA GLN 82 far 0 48 0 - 8.5-11.0 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 7 assignments used, quality = 0.82: HA GLN 82 + QG GLN 82 OK 64 67 100 96 2.2-3.1 3.3=92, 2.9/1056=35, ~305=9, ~1348=6 * HA GLN 71 + HG3 GLN 71 OK 48 100 50 96 2.2-3.8 3.9=57, 1355/1.8=55, 3.0/2628=40, ~271=27...(7) HB3 SER 79 - QG GLN 82 poor 14 86 43 37 2.0-4.2 326/2934=31, 346/7.1=9 HD2 PRO 75 - HG3 GLN 71 far 0 81 0 - 6.8-8.8 HD2 PRO 75 - QG GLN 82 far 0 80 0 - 8.2-10.7 HA ARG 46 - HG3 GLN 71 far 0 100 0 - 8.5-12.6 HB3 SER 111 - QG GLN 82 far 0 91 0 - 9.2-11.2 Violated in 0 structures by 0.00 A. Peak 1355 from c13no.peaks (3.98, 2.71, 34.75 ppm; 3.80 A increased from 3.58 A): 1 out of 3 assignments used, quality = 1.00: * HA GLN 71 + HG2 GLN 71 OK 100 100 100 100 2.7-3.7 221=99, 3.0/271=65, 1348/1.8=43, ~272=36...(8) HD2 PRO 75 - HG2 GLN 71 far 0 81 0 - 6.9-8.3 HA ARG 46 - HG2 GLN 71 far 0 100 0 - 8.9-12.0 Violated in 0 structures by 0.00 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 2 assignments used, quality = 1.00: * HG3 GLU 67 + HG2 GLU 67 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLN 64 - HG2 GLU 67 far 0 60 0 - 4.8-5.9 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 3 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 - 4.1-5.4 QB GLN 71 - HG2 GLU 67 far 0 85 0 - 5.5-6.8 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 2.8-3.8 4.0=100 HA GLU 60 - HG2 GLU 67 far 0 97 0 - 8.8-10.6 Violated in 0 structures by 0.00 A. Peak 1364 from c13no.peaks (4.21, 2.25, 35.40 ppm; 4.04 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 67 + HG3 GLU 67 OK 100 100 100 100 2.4-3.6 4.0=100 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 7 assignments used, quality = 1.00: * HA GLU 67 + QB GLU 67 OK 100 100 100 100 2.1-2.4 2.5=100 HA GLU 60 + HB2 GLU 60 OK 92 93 100 99 2.5-3.0 3.0=99 HA3 GLY 57 - HB2 GLU 60 far 0 97 0 - 3.5-3.8 HA GLU 60 - HB3 GLN 64 far 0 62 0 - 6.9-7.5 HA GLU 67 - HB3 GLN 64 far 0 68 0 - 7.1-7.8 HA GLU 53 - HB2 GLU 60 far 0 76 0 - 7.7-8.6 HA GLU 60 - QB GLU 67 far 0 97 0 - 8.2-9.3 Violated in 0 structures by 0.00 A. Peak 1371 from c13no.peaks (2.39, 2.39, 36.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 76 + HG2 GLU 76 OK 100 100 - 100 Peak 1375 from c13no.peaks (2.22, 3.83, 61.06 ppm; 3.86 A increased from 3.43 A): 1 out of 3 assignments used, quality = 1.00: * HG3 GLU 81 + HA GLU 81 OK 100 100 100 100 2.6-3.8 2907=95, 1.8/294=72, 1051/3.0=52, 2914/3.6=43...(15) HB2 MET 83 - HA GLU 81 far 0 100 0 - 5.8-6.9 HG3 GLU 113 - HA GLU 81 far 0 100 0 - 7.0-9.2 Violated in 0 structures by 0.00 A. Peak 1376 from c13no.peaks (2.42, 2.42, 37.34 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 GLU 81 + HG2 GLU 81 OK 100 100 - 100 HG2 GLU 85 + HG2 GLU 85 OK 36 36 - 100 Peak 1377 from c13no.peaks (2.22, 2.22, 37.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 81 + HG3 GLU 81 OK 100 100 - 100 Peak 1384 from c13no.peaks (2.44, 2.44, 34.75 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG GLN 82 + QG GLN 82 OK 100 100 - 100 HG3 GLN 71 + HG3 GLN 71 OK 100 100 - 100 Peak 1386 from c13no.peaks (3.12, 3.95, 58.89 ppm; 4.13 A): 1 out of 2 assignments used, quality = 0.47: HB2 PHE 92 + HA LEU 89 OK 47 56 100 84 2.8-3.4 4.0/2935=37, 2.4/3192=33, 473/3.0=28, 3234/856=24...(6) HA CYS 69 - HA GLN 71 far 0 56 0 - 6.2-6.7 Violated in 0 structures by 0.00 A. Peak 1387 from c13no.peaks (2.39, 2.39, 37.34 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 GLU 85 + HG2 GLU 85 OK 100 100 - 100 HG2 GLU 81 + HG2 GLU 81 OK 36 36 - 100 Peak 1388 from c13no.peaks (2.26, 2.26, 37.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 85 + HG3 GLU 85 OK 100 100 - 100 Peak 1389 from c13no.peaks (4.07, 2.26, 37.34 ppm; 3.88 A increased from 3.65 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 85 + HG3 GLU 85 OK 100 100 100 100 3.4-3.8 3.7=100 Violated in 0 structures by 0.00 A. Peak 1390 from c13no.peaks (4.07, 2.39, 37.34 ppm; 3.99 A increased from 3.55 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 85 + HG2 GLU 85 OK 100 100 100 100 3.7-3.9 3.7=100 HA ALA 63 - HG2 GLU 81 far 0 34 0 - 6.3-11.6 HA GLU 85 - HG2 GLU 81 far 0 65 0 - 6.7-8.6 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 - 8.3-11.1 Violated in 20 structures by 4.55 A. Peak 1405 from c13no.peaks (3.97, 1.84, 34.10 ppm; 4.93 A): 1 out of 4 assignments used, quality = 1.00: * HA GLN 91 + HG2 GLN 91 OK 100 100 100 100 2.7-3.8 4.0=100 HA PHE 92 - HG2 GLN 91 poor 19 76 28 91 3.8-6.0 3230/3213=47, 3229/3214=41, 6.8=37, 380/2.5=31...(6) HA ARG 46 - HG2 GLN 91 far 0 97 0 - 7.8-9.1 HA PRO 112 - HG2 GLN 91 far 0 97 0 - 8.7-10.2 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 - 8.3-10.1 Violated in 20 structures by 3.71 A. Peak 1407 from c13no.peaks (3.97, 1.28, 34.10 ppm; 4.93 A): 1 out of 4 assignments used, quality = 1.00: * HA GLN 91 + HG3 GLN 91 OK 100 100 100 100 2.4-3.6 4.0=100 HA PHE 92 - HG3 GLN 91 poor 19 76 25 - 3.3-6.3 HA PRO 112 - HG3 GLN 91 far 0 97 0 - 7.7-10.3 HA ARG 46 - HG3 GLN 91 far 0 97 0 - 7.9-9.6 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 - 9.0-10.1 HB3 HIS 51 + HA GLN 91 far 0 90 0 - 9.0-9.9 Violated in 20 structures by 2.99 A. Peak 1409 from c13no.peaks (2.34, 2.34, 36.69 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG GLU 99 + QG GLU 99 OK 100 100 - 100 HG3 GLU 60 + HG3 GLU 60 OK 77 77 - 100 Peak 1411 from c13no.peaks (4.15, 2.34, 36.69 ppm; 3.55 A increased from 3.34 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 99 + QG GLU 99 OK 100 100 100 100 2.6-3.3 3.4=100 HA PRO 98 - QG GLU 99 far 0 97 0 - 5.0-6.6 HA ALA 102 - QG GLU 99 far 0 85 0 - 7.0-7.7 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 0 assignments used, quality = 0.00: 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 6 assignments used, quality = 1.00: * HA GLN 105 + QG GLN 105 OK 100 100 100 100 2.1-2.6 3.3=100 QA GLY 106 - QG GLN 105 far 0 78 0 - 4.8-5.3 HA GLN 105 - HG2 GLN 101 far 0 68 0 - 7.4-7.9 HA PHE 92 - HG2 GLN 101 far 0 51 0 - 7.9-8.8 HA GLN 91 - HG2 GLN 101 far 0 67 0 - 9.2-9.7 QA GLY 106 - HG2 GLN 101 far 0 46 0 - 9.8-10.4 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 4 assignments used, quality = 1.00: * HA GLN 107 + QG GLN 107 OK 100 100 100 100 2.2-3.4 3.4=100 HA ARG 108 - QG GLN 107 far 0 96 0 - 3.6-6.3 HA LEU 122 - QG GLN 107 far 0 89 0 - 7.0-9.3 HB2 SER 111 - QG GLN 107 far 0 87 0 - 8.9-11.8 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 5 assignments used, quality = 1.00: * HA GLU 113 + HG2 GLU 113 OK 100 100 100 100 2.0-2.8 3.6=100 HD3 PRO 112 - HG2 GLU 113 far 0 99 0 - 5.7-7.2 HA LEU 62 - HG2 GLU 113 far 0 89 0 - 6.0-7.1 HA ARG 66 - HG2 GLU 113 far 0 100 0 - 8.3-10.2 HD3 PRO 58 - HG2 GLU 113 far 0 89 0 - 9.4-11.8 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 5 assignments used, quality = 1.00: * HA GLU 113 + HG3 GLU 113 OK 100 100 100 100 2.3-3.4 491=98, 3.0/3850=59, 2.9/3820=40, ~1266=28...(14) HD3 PRO 112 - HG3 GLU 113 far 0 99 0 - 5.9-7.7 HA LEU 62 - HG3 GLU 113 far 0 89 0 - 6.1-8.4 HA ARG 66 - HG3 GLU 113 far 0 100 0 - 9.1-10.6 HD3 PRO 58 - HG3 GLU 113 far 0 89 0 - 9.7-11.3 Violated in 1 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 10 assignments used, quality = 1.00: * HA GLU 113 + HB3 GLU 113 OK 100 100 100 100 2.5-2.8 3.0=100 HA LYS 80 - HB3 GLU 81 far 0 45 0 - 5.7-6.6 HD3 PRO 112 - HB3 GLU 113 far 0 99 0 - 7.1-7.4 HA ARG 66 - HB3 GLU 81 far 0 47 0 - 7.3-9.4 HD3 PRO 112 - HB3 GLU 81 far 0 45 0 - 7.8-9.9 HA LYS 80 - HB2 ARG 74 far 0 72 0 - 8.0-8.6 HA LEU 62 - HB3 GLU 113 far 0 89 0 - 8.0-9.5 HA GLU 113 - HB3 GLU 81 far 0 47 0 - 8.8-11.5 HA LEU 62 - HB3 GLU 81 far 0 37 0 - 9.2-12.2 HA3 GLY 110 - HB3 GLU 113 far 0 81 0 - 9.9-10.8 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 2 assignments used, quality = 1.00: * HA GLU 114 + HG2 GLU 114 OK 100 100 100 100 3.7-3.8 504=100, 502/1.8=90, 3.0/3869=61, 3.6/3870=39...(8) HA GLU 85 - HG2 GLU 114 far 0 93 0 - 9.5-10.1 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 5 assignments used, quality = 1.00: * HA GLU 114 + HG3 GLU 114 OK 100 100 100 100 2.5-2.8 502=100, 504/1.8=65, 3.0/3864=48, ~1276=31...(9) HD2 PRO 58 - QG GLU 54 far 0 99 0 - 4.5-5.0 HA TYR 52 - QG GLU 54 far 0 92 0 - 5.8-6.2 HA LEU 96 - QG GLU 54 far 0 79 0 - 5.9-6.4 HA GLU 85 - HG3 GLU 114 far 0 93 0 - 8.8-9.8 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 2 assignments used, quality = 1.00: * QG GLU 125 + HA GLU 125 OK 100 100 100 100 2.2-3.4 3.4=100 HB2 PRO 126 - HA GLU 125 far 0 99 0 - 5.5-5.6 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 3 assignments used, quality = 1.00: * HB3 GLU 125 + HA GLU 125 OK 100 100 100 100 2.3-3.0 3.0=100 HG LEU 122 - HA GLU 125 far 0 100 0 - 7.2-10.9 HB3 ARG 103 - HA GLU 125 far 0 85 0 - 9.9-15.9 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 2.4-3.0 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, 5.2=93 HB3 PRO 58 - HA GLU 125 far 0 90 0 - 9.9-15.4 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 3 assignments used, quality = 1.00: * HA GLU 125 + HB2 GLU 125 OK 100 100 100 100 2.4-3.0 3.0=100 HA ASP 120 - HB2 GLU 125 far 0 68 0 - 4.0-11.6 HA PRO 58 - HB2 GLU 125 far 0 81 0 - 8.6-17.9 Violated in 0 structures by 0.00 A. Peak 1459 from c13no.peaks (3.28, 4.59, 55.13 ppm; 4.97 A): 0 out of 0 assignments used, quality = 0.00: Peak 1460 from c13no.peaks (2.30, 2.30, 36.37 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG GLU 125 + QG GLU 125 OK 100 100 - 100 HG3 GLU 76 + HG3 GLU 76 OK 62 62 - 100 Peak 1462 from c13no.peaks (4.59, 2.30, 36.37 ppm; 4.26 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 125 + QG GLU 125 OK 100 100 100 100 2.2-3.4 3.4=100 HA ASP 120 - QG GLU 125 far 2 68 3 - 4.1-10.7 HA PRO 58 - QG GLU 125 far 0 81 0 - 7.1-16.7 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 2.7-2.8 3.0=100 HA THR 56 - HB3 GLU 53 far 0 83 0 - 4.9-5.5 HA3 GLY 57 - HB3 GLU 53 far 0 71 0 - 6.7-7.4 HA GLU 60 - HB3 GLU 53 far 0 97 0 - 8.8-10.0 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 4 assignments used, quality = 1.00: * HA GLU 53 + HB2 GLU 53 OK 100 100 100 100 2.2-2.3 3.0=100 HA GLU 67 + QB ARG 70 OK 47 64 98 76 1.9-2.9 2593/3.3=26, 2596/2.5=22, 2481/2098=20, 196/3.3=18...(7) HA THR 56 - HB2 GLU 53 far 0 83 0 - 6.6-7.3 HA3 GLY 57 - HB2 GLU 53 far 0 71 0 - 8.4-8.8 Violated in 0 structures by 0.00 A. Peak 1473 from c13no.peaks (1.79, 4.23, 55.13 ppm; 3.66 A): 1 out of 3 assignments used, quality = 1.00: * HB3 GLU 53 + HA GLU 53 OK 100 100 100 100 2.7-2.8 3.0=100 HB3 ARG 124 - HA ALA 117 far 0 96 0 - 8.1-14.0 HB ILE 100 - HA GLU 53 far 0 73 0 - 8.7-9.6 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, 2.0/1522=22, 1530/3.0=21...(8) Violated in 0 structures by 0.00 A. Peak 1476 from c13no.peaks (3.92, 2.64, 41.87 ppm; 4.00 A): 1 out of 1 assignment used, quality = 0.98: QD PRO 38 + HB3 ASP 37 OK 98 98 100 100 2.0-3.7 1530=83, 1521/3.0=81, 1497/1.8=74, ~1498=44...(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 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1478 from c13no.peaks (2.63, 2.79, 41.87 ppm; 2.40 A): 1 out of 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 - 8.2-13.3 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 3 assignments used, quality = 0.65: QG PRO 38 + HB3 ASP 37 OK 65 65 100 100 3.8-5.4 2.0/1476=99, 1498/1.8=97, ~1497=83, ~1475=81...(9) HB3 PRO 38 - HB3 ASP 37 far 0 99 0 - 5.7-7.1 HB2 GLU 41 - HB3 ASP 37 far 0 81 0 - 8.1-11.6 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 1 assignment used, quality = 0.00: HG2 GLU 41 + HB3 ASP 37 far 0 95 0 - 6.3-9.8 Violated in 20 structures by 4.40 A. Peak 1485 from c13no.peaks (4.23, 2.72, 41.55 ppm; 4.03 A increased from 3.58 A): 1 out of 2 assignments used, quality = 0.96: HA ALA 117 + HB3 ASP 120 OK 96 97 100 99 3.1-3.8 3900/1.8=79, 3899=58, 2.1/1487=46, 625/1494=38...(7) HA3 GLY 57 - HB3 ASP 120 far 0 76 0 - 6.7-7.6 Violated in 0 structures by 0.00 A. Peak 1486 from c13no.peaks (2.25, 2.72, 41.55 ppm; 3.92 A): 1 out of 3 assignments used, quality = 0.84: HG2 PRO 58 + HB3 ASP 120 OK 84 96 100 88 3.6-3.9 1489/1.8=74, 805/1494=31, 1317/1493=19, 1755/1488=15 HB VAL 119 - HB3 ASP 120 far 0 81 0 - 5.3-6.3 QG GLU 54 - HB3 ASP 120 far 0 92 0 - 7.6-8.4 Violated in 1 structures by 0.00 A. Peak 1487 from c13no.peaks (1.52, 2.72, 41.55 ppm; 5.13 A increased from 4.32 A): 1 out of 1 assignment used, quality = 1.00: QB ALA 117 + HB3 ASP 120 OK 100 100 100 100 4.5-5.1 2.1/1485=95, 1490/1.8=79, ~3900=77, ~1492=76...(8) Violated in 0 structures by 0.00 A. Peak 1488 from c13no.peaks (0.97, 2.72, 41.55 ppm; 4.96 A increased from 4.67 A): 1 out of 1 assignment used, quality = 0.93: QG2 VAL 119 + HB3 ASP 120 OK 93 96 98 100 3.9-5.0 1491/1.8=83, 806/1494=79, 1761/3.0=78, 6.6=42...(10) Violated in 1 structures by 0.02 A. Peak 1489 from c13no.peaks (2.25, 2.80, 41.55 ppm; 3.94 A): 1 out of 4 assignments used, quality = 0.89: HG2 PRO 58 + HB2 ASP 120 OK 89 99 100 90 1.9-2.2 1486/1.8=75, 805/1496=34, 1317/1495=22, 1755/1491=19 HB VAL 119 - HB2 ASP 120 far 9 90 10 - 4.0-5.1 QG GLU 54 - HB2 ASP 120 far 0 97 0 - 6.8-7.5 HG3 GLU 113 - HB2 ASP 120 far 0 57 0 - 9.3-11.1 Violated in 0 structures by 0.00 A. Peak 1490 from c13no.peaks (1.52, 2.80, 41.55 ppm; 5.23 A increased from 4.40 A): 1 out of 1 assignment used, quality = 1.00: QB ALA 117 + HB2 ASP 120 OK 100 100 100 100 4.7-5.1 2.1/3900=98, 1487/1.8=83, ~3899=77, ~1485=76...(8) 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 1 assignment used, quality = 0.96: QG2 VAL 119 + HB2 ASP 120 OK 96 96 100 100 2.8-3.9 1488/1.8=76, 1761/3.0=75, 3981/1496=73, 3957=66...(10) Violated in 0 structures by 0.00 A. Peak 1492 from c13no.peaks (4.23, 2.80, 41.55 ppm; 3.88 A increased from 3.66 A): 1 out of 3 assignments used, quality = 0.97: HA ALA 117 + HB2 ASP 120 OK 97 97 100 100 3.2-3.7 3900=97, 3899/1.8=72, 2.1/1490=40, 625/1496=33...(7) HA3 GLY 57 - HB2 ASP 120 far 0 76 0 - 5.8-6.5 HA GLU 60 - HB2 ASP 120 far 0 99 0 - 9.6-10.2 Violated in 0 structures by 0.00 A. Peak 1493 from c13no.peaks (7.97, 2.72, 41.55 ppm; 3.82 A): 1 out of 3 assignments used, quality = 0.99: H GLY 121 + HB3 ASP 120 OK 99 100 100 99 2.7-3.0 1495/1.8=74, 597/1494=63, 4.6=56, 592/1323=29...(12) H GLY 128 - HB3 ASP 120 far 0 60 0 - 7.0-17.2 H ALA 115 - HB3 ASP 120 far 0 78 0 - 9.5-10.2 Violated in 0 structures by 0.00 A. Peak 1494 from c13no.peaks (8.40, 2.72, 41.55 ppm; 3.22 A): 1 out of 1 assignment used, quality = 0.97: H ASP 120 + HB3 ASP 120 OK 97 99 100 98 2.7-3.1 804/1.8=73, 4.1=50, 597/1493=38, 806/1488=22...(12) Violated in 0 structures by 0.00 A. Peak 1495 from c13no.peaks (7.97, 2.80, 41.55 ppm; 3.83 A): 1 out of 3 assignments used, quality = 0.99: H GLY 121 + HB2 ASP 120 OK 99 100 100 99 3.4-3.8 1493/1.8=75, 597/1496=60, 4.6=57, 1320/1490=25...(12) H GLY 128 - HB2 ASP 120 far 0 60 0 - 8.5-18.1 H ALA 115 - HB2 ASP 120 far 0 78 0 - 8.9-9.1 Violated in 0 structures by 0.00 A. Peak 1496 from c13no.peaks (8.40, 2.80, 41.55 ppm; 3.34 A): 1 out of 1 assignment used, quality = 0.95: H ASP 120 + HB2 ASP 120 OK 95 96 100 99 2.1-2.4 1494/1.8=73, 804=65, 597/1495=39, 625/3900=30...(12) Violated in 0 structures by 0.00 A. Peak 1497 from c13no.peaks (3.93, 2.79, 41.87 ppm; 3.87 A): 1 out of 1 assignment used, quality = 1.00: QD PRO 38 + HB2 ASP 37 OK 100 100 100 100 2.0-3.0 1529=81, 1475/3.0=80, 1530/1.8=68, 2.0/1498=58...(8) 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, ~1530=59, ~1475=57...(10) HB3 PRO 38 - HB2 ASP 37 far 0 99 0 - 5.2-5.9 HB2 GLU 41 - HB2 ASP 37 far 0 81 0 - 7.8-10.2 Violated in 1 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 = 0.85: HD3 PRO 40 + HA3 GLY 39 OK 85 100 85 100 3.2-3.7 1555=96, 1.8/1556=79, 1506/1.8=70, ~1557=47...(15) Violated in 4 structures by 0.04 A. Peak 1502 from c13no.peaks (2.28, 4.06, 46.72 ppm; 5.37 A increased from 4.77 A): 1 out of 2 assignments used, quality = 0.81: HG2 PRO 40 + HA3 GLY 39 OK 81 96 85 100 4.5-5.6 2.3/1556=100, 2.3/1501=99, 1508/1.8=87, 5.6=87...(14) HB2 PRO 38 - HA3 GLY 39 far 0 96 0 - 5.6-6.0 Violated in 5 structures by 0.06 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 = 0.99: HB3 PRO 38 + HA3 GLY 39 OK 99 100 100 100 4.0-4.8 5.2=83, ~2529=54, ~640=47, ~1534=40...(9) HB2 GLU 41 - HA3 GLY 39 far 5 68 8 - 4.4-7.0 Violated in 0 structures by 0.00 A. Peak 1504 from c13no.peaks (1.44, 4.06, 46.72 ppm; 4.38 A): 1 out of 1 assignment used, quality = 0.98: QB ALA 42 + HA3 GLY 39 OK 98 100 100 98 3.1-4.4 1510/1.8=65, 646/2.9=57, 1517/5.2=36, 1526/5.9=34...(9) Violated in 1 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 + HA2 GLY 39 OK 81 81 100 100 2.3-2.7 3.7=86, 1.8/1506=71, 1556/1.8=65, ~1501=47...(13) 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 + HA2 GLY 39 OK 99 99 100 100 1.9-2.4 1554=98, 1501/1.8=74, 1.8/1557=74, ~1556=52...(13) Violated in 0 structures by 0.00 A. Peak 1507 from c13no.peaks (2.75, 4.21, 46.72 ppm; 5.01 A): 1 out of 3 assignments used, quality = 0.98: QB PRO 40 + HA2 GLY 39 OK 98 98 100 100 4.5-4.7 2.9/1505=91, 2.9/1506=91, 2.2/1509=81, 2.2/1508=79...(12) HB3 TRP 72 - HA2 GLY 39 far 0 87 0 - 6.9-8.3 HA ARG 44 - HA2 GLY 39 far 0 96 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 1508 from c13no.peaks (2.27, 4.21, 46.72 ppm; 4.84 A): 1 out of 2 assignments used, quality = 1.00: HG2 PRO 40 + HA2 GLY 39 OK 100 100 100 100 4.1-4.6 2.3/1505=95, 2.3/1506=95, 1.8/1509=82, ~1556=76...(13) HB2 PRO 38 - HA2 GLY 39 far 0 100 0 - 5.7-6.4 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 + HA2 GLY 39 OK 60 60 100 100 4.3-4.6 2.3/1505=94, 2.3/1506=94, 1.8/1508=77, ~1556=74...(13) HB3 PRO 38 - HA2 GLY 39 far 10 100 10 - 4.4-5.4 HB2 GLU 41 - HA2 GLY 39 far 0 57 0 - 5.3-6.8 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 = 0.95: QB ALA 42 + HA2 GLY 39 OK 95 100 95 100 4.3-4.9 1504/1.8=90, 646/2.9=69, 1517/5.2=45, 1526/5.9=43...(10) Violated in 5 structures by 0.01 A. Peak 1511 from c13no.peaks (2.75, 4.06, 46.72 ppm; 5.15 A): 1 out of 3 assignments used, quality = 0.86: QB PRO 40 + HA3 GLY 39 OK 86 98 88 100 4.9-5.3 2.9/1556=96, 2.9/1501=94, 1507/1.8=84, 5.5=81...(14) HB3 TRP 72 - HA3 GLY 39 far 0 87 0 - 7.0-8.5 HA ARG 44 - HA3 GLY 39 far 0 96 0 - 9.4-10.4 Violated in 4 structures by 0.04 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 + HA2 GLY 39 OK 78 78 100 100 2.3-2.8 2.9=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 + HA3 GLY 39 OK 78 78 100 100 2.3-3.0 2.9=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 + HA3 GLY 39 OK 99 99 100 100 2.3-3.0 2.9=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 = 0.96: QB ALA 42 + HB2 PRO 38 OK 96 99 100 97 2.5-3.7 1526/2.2=84, 646/3.9=49, 1504/5.2=38, 1510/5.2=34 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 - 7.6-10.7 Violated in 20 structures by 4.93 A. Peak 1519 from c13no.peaks (3.94, 2.08, 32.81 ppm; 3.61 A increased from 3.21 A): 2 out of 7 assignments used, quality = 0.99: QD PRO 38 + HB3 PRO 38 OK 97 97 100 100 3.5-3.5 2.9=100 HA LEU 89 + HB2 PRO 112 OK 55 87 68 95 3.5-3.9 3177/2266=28, 856/3793=26, ~1129=26, ~3787=24...(13) HA GLN 59 - HB2 PRO 112 far 0 70 0 - 6.5-7.3 HA ALA 116 - HB2 PRO 112 far 0 78 0 - 7.1-7.5 HA ALA 115 - HB2 PRO 112 far 0 87 0 - 7.7-8.3 HA LEU 65 - HB2 PRO 112 far 0 66 0 - 8.3-9.2 HA GLN 82 - HB2 PRO 112 far 0 75 0 - 9.2-10.2 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, 1522/2.0=24, 3.0/1476=23...(8) Violated in 0 structures by 0.00 A. Peak 1522 from c13no.peaks (4.93, 2.04, 26.98 ppm; 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, 5.2=54, ~1497=42, ~1476=41...(9) 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 2 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 - 7.4-11.4 Violated in 0 structures by 0.00 A. Peak 1524 from c13no.peaks (3.93, 2.04, 26.98 ppm; 2.71 A): 1 out of 3 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 - 3.5-4.6 QD PRO 38 - HG LEU 68 far 0 99 0 - 9.1-15.0 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 5 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 - 2.9-8.1 HB2 GLN 64 - HG LEU 68 far 0 79 0 - 4.5-6.4 HG2 PRO 40 - QG PRO 38 far 0 100 0 - 7.2-8.0 HG3 GLU 67 - QG PRO 38 far 0 99 0 - 8.0-14.2 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 2 assignments used, quality = 0.75: QB ALA 42 + QG PRO 38 OK 75 100 93 81 2.1-3.5 1517/2.2=55, 646/2529=32, 1504/5.9=23, 1510/5.9=21 QB ALA 42 - HG LEU 68 far 0 99 0 - 7.7-9.8 Violated in 3 structures by 0.03 A. Peak 1527 from c13no.peaks (1.52, 2.04, 26.98 ppm; 3.84 A): 1 out of 6 assignments used, quality = 0.96: HB3 LEU 68 + HG LEU 68 OK 96 96 100 100 2.4-3.0 3.0=100 QB ALA 63 - HG LEU 68 far 0 71 0 - 7.1-9.5 HG3 ARG 70 - HG LEU 68 far 0 99 0 - 7.4-11.4 HB2 ARG 44 - QG PRO 38 far 0 76 0 - 8.2-9.8 HB2 ARG 44 - HG LEU 68 far 0 74 0 - 8.4-11.2 HB3 LEU 68 - QG PRO 38 far 0 97 0 - 9.1-14.0 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 8 assignments used, quality = 0.00: QB ALA 43 + QG PRO 38 poor 20 100 20 - 3.4-6.9 QB ALA 43 + HG LEU 68 far 0 99 0 - 4.3-6.3 QG ARG 66 + HG LEU 68 far 0 79 0 - 5.9-7.8 QG ARG 48 + HG LEU 68 far 0 98 0 - 6.7-10.9 HG LEU 45 + QG PRO 38 far 0 100 0 - 6.9-10.4 HG LEU 45 + HG LEU 68 far 0 99 0 - 7.1-13.1 QB ALA 95 + HG LEU 68 far 0 99 0 - 7.4-10.5 QG ARG 74 + QG PRO 38 far 0 68 0 - 8.1-10.5 Violated in 16 structures by 0.47 A. Peak 1529 from c13no.peaks (2.79, 3.93, 51.25 ppm; 4.14 A): 1 out of 2 assignments used, quality = 1.00: HB2 ASP 37 + QD PRO 38 OK 100 100 100 100 2.0-3.0 1497=100, 3.0/1475=87, 1.8/1476=78, 1498/2.0=67...(8) HB3 TRP 72 - QD PRO 38 far 0 71 0 - 7.3-11.0 Violated in 0 structures by 0.00 A. Peak 1530 from c13no.peaks (2.62, 3.93, 51.25 ppm; 4.14 A): 1 out of 1 assignment used, quality = 0.93: HB3 ASP 37 + QD PRO 38 OK 93 93 100 100 2.0-3.7 1476=91, 3.0/1475=87, 1.8/1497=83, ~1498=48...(7) Violated in 0 structures by 0.00 A. Peak 1531 from c13no.peaks (2.26, 3.93, 51.25 ppm; 3.51 A): 1 out of 3 assignments used, quality = 1.00: HB2 PRO 38 + QD PRO 38 OK 100 100 100 100 2.9-2.9 2.9=100 HG2 PRO 40 - QD PRO 38 far 0 100 0 - 7.8-8.6 HG3 GLU 67 - QD PRO 38 far 0 99 0 - 8.8-16.1 Violated in 0 structures by 0.00 A. Peak 1532 from c13no.peaks (2.04, 3.93, 51.25 ppm; 2.68 A): 1 out of 3 assignments used, quality = 1.00: QG PRO 38 + QD PRO 38 OK 100 100 100 100 2.0-2.0 2.0=100 HB2 GLU 41 - QD PRO 38 far 0 99 0 - 6.7-9.8 HG LEU 68 - QD PRO 38 far 0 99 0 - 9.1-15.0 Violated in 0 structures by 0.00 A. Peak 1533 from c13no.peaks (8.57, 4.21, 46.72 ppm; 4.27 A): 1 out of 1 assignment used, quality = 0.99: H GLY 39 + HA2 GLY 39 OK 99 99 100 100 2.3-2.8 2.9=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 = 1.00: H GLY 39 + QD PRO 38 OK 100 100 100 100 2.6-3.4 5.0=84, 2529/2.0=74, 643/1476=49, 642/4.4=48...(8) 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 4 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 - 4.7-6.4 QB PRO 75 - QB PRO 40 far 0 76 0 - 9.4-10.1 QB GLU 67 - QB PRO 40 far 0 97 0 - 9.9-11.5 Violated in 0 structures by 0.00 A. Peak 1536 from c13no.peaks (2.74, 2.27, 27.95 ppm; 3.45 A): 1 out of 4 assignments used, quality = 1.00: QB PRO 40 + HG2 PRO 40 OK 100 100 100 100 2.2-2.2 2.2=100 HB3 ASP 120 - HG2 PRO 58 far 0 81 0 - 3.6-3.9 HB3 TRP 72 - HG2 PRO 40 far 0 73 0 - 5.2-6.5 HA ARG 44 - HG2 PRO 40 far 0 99 0 - 7.6-8.6 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 - 5.7-6.8 HA ARG 44 - HG3 PRO 40 far 0 99 0 - 8.5-9.6 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 5 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 - 6.7-6.7 HB2 PRO 38 - HG3 PRO 40 far 0 100 0 - 8.7-10.5 HG3 GLU 76 - HG3 PRO 40 far 0 95 0 - 9.6-13.1 QG GLU 54 - HG3 PRO 98 far 0 65 0 - 10.0-11.0 Violated in 0 structures by 0.00 A. Peak 1542 from c13no.peaks (3.71, 2.27, 27.95 ppm; 3.48 A): 1 out of 2 assignments used, quality = 0.99: HD3 PRO 40 + HG2 PRO 40 OK 99 99 100 100 2.3-3.0 2.3=100 HD3 PRO 126 - HG2 PRO 58 far 0 64 0 - 7.0-15.2 Violated in 0 structures by 0.00 A. Peak 1543 from c13no.peaks (3.85, 2.27, 27.95 ppm; 3.17 A): 1 out of 4 assignments used, quality = 1.00: HD2 PRO 40 + HG2 PRO 40 OK 100 100 100 100 2.3-3.0 2.3=100 HA GLU 54 - HG2 PRO 58 far 0 83 0 - 5.7-6.1 QA GLY 128 - HG2 PRO 58 far 0 94 0 - 7.3-18.5 HD2 PRO 126 - HG2 PRO 58 far 0 61 0 - 8.1-14.9 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 2.3-2.7 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 2 assignments used, quality = 1.00: HD2 PRO 40 + HG3 PRO 40 OK 100 100 100 100 2.3-2.7 2.3=100 HD3 PRO 98 + HG3 PRO 98 OK 57 57 100 100 2.3-2.3 2.3=100 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 1 assignment used, quality = 0.99: HA PRO 40 + HG3 PRO 40 OK 99 99 100 100 4.0-4.0 3.8=100 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 1 assignment used, quality = 1.00: HA PRO 40 + HG2 PRO 40 OK 100 100 100 100 3.9-3.9 3.8=100 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 = 0.60: HB2 ASP 37 + HD3 PRO 40 OK 60 76 88 90 5.1-5.7 642/1559=59, 7.8/1501=34, 7.8/1554=34, 1498/7.4=27 HB3 TRP 72 - HD3 PRO 40 far 0 99 0 - 6.2-7.4 Violated in 4 structures by 0.02 A. Peak 1551 from c13no.peaks (2.27, 3.70, 50.93 ppm; 3.44 A): 1 out of 2 assignments used, quality = 1.00: HG2 PRO 40 + HD3 PRO 40 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 PRO 38 - HD3 PRO 40 far 0 100 0 - 6.3-8.6 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 - 5.9-6.4 HB3 TRP 72 + HD2 PRO 40 far 0 99 0 - 6.3-7.5 QB TYR 52 + HD3 PRO 98 far 0 87 0 - 7.9-8.5 Violated in 20 structures by 1.47 A. Peak 1553 from c13no.peaks (2.28, 3.85, 50.93 ppm; 3.24 A): 1 out of 8 assignments used, quality = 0.95: HG2 PRO 40 + HD2 PRO 40 OK 95 95 100 100 2.3-3.0 2.3=100 QG GLU 125 - HD2 PRO 126 poor 15 48 30 - 1.9-4.7 HG2 PRO 97 - HD3 PRO 98 far 0 97 0 - 5.3-5.4 QG GLU 54 - HD2 PRO 126 far 0 63 0 - 6.0-14.1 HB2 PRO 38 - HD2 PRO 40 far 0 95 0 - 7.7-8.3 HG2 PRO 58 - HD2 PRO 126 far 0 58 0 - 8.1-14.9 QG GLU 54 - HD3 PRO 98 far 0 85 0 - 8.8-9.7 HB VAL 119 - HD2 PRO 126 far 0 71 0 - 9.6-14.0 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: HA2 GLY 39 + HD3 PRO 40 OK 100 100 100 100 1.9-2.4 1506=99, 1.8/1501=75, 1557/1.8=74, ~1556=52...(13) 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 = 0.87: HA3 GLY 39 + HD3 PRO 40 OK 87 100 88 100 3.2-3.7 1501=100, 1556/1.8=80, 1.8/1554=72, ~1557=48...(15) HA ALA 42 - HD3 PRO 40 far 0 99 0 - 7.1-8.4 HA ALA 43 - HD3 PRO 40 far 0 85 0 - 8.4-9.2 Violated in 4 structures by 0.03 A. Peak 1556 from c13no.peaks (4.07, 3.85, 50.93 ppm; 3.24 A): 1 out of 5 assignments used, quality = 0.85: HA3 GLY 39 + HD2 PRO 40 OK 85 100 85 100 2.5-3.5 3.7=66, 1.8/1557=63, 1501/1.8=62, ~1506=39...(14) HA LEU 96 - HD3 PRO 98 far 0 97 0 - 6.7-6.7 HA ALA 42 - HD2 PRO 40 far 0 99 0 - 6.9-8.3 HD2 PRO 58 - HD2 PRO 126 far 0 46 0 - 7.3-14.9 HA ALA 43 - HD2 PRO 40 far 0 85 0 - 8.3-9.3 Violated in 4 structures by 0.08 A. Peak 1557 from c13no.peaks (4.22, 3.85, 50.93 ppm; 3.49 A): 1 out of 5 assignments used, quality = 0.99: HA2 GLY 39 + HD2 PRO 40 OK 99 99 100 100 2.3-2.7 3.7=83, 1.8/1556=79, 1554/1.8=69, ~1501=46...(13) HA LEU 118 - HD2 PRO 126 far 0 44 0 - 7.2-15.5 HA3 GLY 57 - HD2 PRO 126 far 0 71 0 - 7.9-17.3 HA ALA 117 - HD2 PRO 126 far 0 50 0 - 8.0-16.3 HA GLU 53 - HD3 PRO 98 far 0 87 0 - 9.9-11.1 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 = 0.92: H GLU 41 + HD3 PRO 40 OK 92 92 100 100 2.6-3.8 1560/1.8=79, 1562/2.3=74, 1566/2.3=70, 5.6=60...(12) H LEU 73 - HD3 PRO 40 far 0 93 0 - 8.3-9.8 Violated in 0 structures by 0.00 A. Peak 1559 from c13no.peaks (8.59, 3.70, 50.93 ppm; 4.69 A): 1 out of 1 assignment used, quality = 0.99: H GLY 39 + HD3 PRO 40 OK 99 99 100 100 2.6-4.7 4.8=92, 2.9/1501=86, 2.9/1554=84, ~1556=62...(17) 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 4 assignments used, quality = 0.92: H GLU 41 + HD2 PRO 40 OK 92 92 100 100 2.6-3.8 1558/1.8=79, 1562/2.3=74, 1566/2.3=70, 5.6=60...(11) H ARG 124 - HD2 PRO 126 far 4 48 8 - 2.9-7.3 H GLY 121 - HD2 PRO 126 far 0 68 0 - 4.9-12.3 H LEU 73 - HD2 PRO 40 far 0 93 0 - 8.3-9.9 Violated in 0 structures by 0.00 A. Peak 1561 from c13no.peaks (8.59, 3.85, 50.93 ppm; 4.98 A increased from 4.68 A): 1 out of 1 assignment used, quality = 0.99: H GLY 39 + HD2 PRO 40 OK 99 99 100 100 3.9-5.0 4.8=100 Violated in 3 structures by 0.01 A. Peak 1562 from c13no.peaks (7.97, 2.11, 27.95 ppm; 4.62 A): 1 out of 2 assignments used, quality = 0.98: H GLU 41 + HG3 PRO 40 OK 98 98 100 100 3.8-4.0 1566/1.8=81, 5.0=76, 1558/2.3=70, 1560/2.3=69...(10) H LEU 73 - HG3 PRO 40 far 0 83 0 - 7.3-8.2 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 - 7.0-7.1 Violated in 20 structures by 2.53 A. Peak 1565 from c13no.peaks (6.86, 2.27, 27.95 ppm; 4.81 A): 0 out of 0 assignments used, quality = 0.00: Peak 1566 from c13no.peaks (7.97, 2.27, 27.95 ppm; 4.47 A): 1 out of 5 assignments used, quality = 1.00: H GLU 41 + HG2 PRO 40 OK 100 100 100 100 2.2-2.5 1562/1.8=73, 5.0=69, 1558/2.3=60, 1560/2.3=60...(11) H GLY 121 - HG2 PRO 58 far 0 99 0 - 4.8-5.2 H LEU 73 - HG2 PRO 40 far 0 68 0 - 7.7-8.4 H GLY 128 - HG2 PRO 58 far 0 66 0 - 8.0-19.1 H ALA 115 - HG2 PRO 58 far 0 83 0 - 8.3-9.0 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 1.9-2.3 51/2.2=80, 221/2.2=79, 222/2.2=68, 2.6/251=64...(8) 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 3.7=100 H ARG 70 - QB PRO 40 far 0 100 0 - 8.0-9.0 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 2.2-2.5 3.0=100 QB ARG 48 - HG3 GLU 41 far 0 95 0 - 9.6-11.2 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 3.1-4.0 4.0=100 Violated in 0 structures by 0.00 A. Peak 1573 from c13no.peaks (4.47, 2.32, 35.07 ppm; 4.72 A): 1 out of 1 assignment used, quality = 1.00: HA GLU 41 + HG2 GLU 41 OK 100 100 100 100 2.0-3.8 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 = 0.96: H ARG 46 + HA ALA 43 OK 96 100 100 96 3.0-3.7 664/1584=64, 127/3.6=43, ~1627=31, 668/1582=28...(8) H ARG 46 - HA ALA 42 far 0 95 0 - 4.2-5.1 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 2.8-2.8 3.0=100 H ALA 43 + HA ALA 43 OK 90 90 100 100 2.8-2.9 2.9=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 - 5.1-5.4 HE21 GLN 71 - HA ALA 43 far 0 97 0 - 5.1-7.7 HE21 GLN 71 - HA ALA 42 far 0 90 0 - 9.3-12.3 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 = 0.81: H LEU 45 + HA ALA 42 OK 75 79 100 95 3.5-4.0 680=61, 688/1581=49, 685/1583=45, 130/5.4=25...(7) H LEU 45 + HA ALA 43 OK 22 87 28 94 3.9-4.7 126/1576=52, 124/3.6=51, 684/1584=36, 680=22...(8) Violated in 0 structures by 0.00 A. Peak 1579 from c13no.peaks (8.45, 4.05, 55.20 ppm; 4.28 A): 2 out of 2 assignments used, quality = 0.84: H ARG 44 + HA ALA 43 OK 73 73 100 100 3.5-3.5 3.6=100 H ARG 44 + HA ALA 42 OK 41 66 63 99 4.1-4.7 121/3.6=64, 579/3.0=63, 716/5.0=44, 124/680=38...(11) Violated in 0 structures by 0.00 A. Peak 1580 from c13no.peaks (3.24, 4.06, 55.20 ppm; 4.26 A): 2 out of 5 assignments used, quality = 0.95: QD ARG 46 + HA ALA 43 OK 83 84 100 99 2.0-4.0 2.1/1584=78, ~1627=47, 661/1576=46, 694/2.9=43...(8) QD ARG 46 + HA ALA 42 OK 71 92 85 91 3.6-5.6 1797/2.1=67, 694/3.6=39, 682/680=27, 7.5/1583=16...(6) HD2 ARG 70 - HA ALA 43 far 0 90 0 - 7.9-11.7 HB2 PHE 50 - HA ALA 43 far 0 75 0 - 8.2-9.3 HA LEU 73 - HA ALA 43 far 0 95 0 - 10.0-10.7 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 = 0.73: QD1 LEU 45 + HA ALA 42 OK 73 94 85 92 1.9-3.8 1948=71, 3.1/1583=41, 688/680=28, 1951/3.0=22...(7) QD1 LEU 45 - HA ALA 43 far 0 99 0 - 4.5-6.6 Violated in 3 structures by 0.03 A. Peak 1582 from c13no.peaks (0.97, 4.05, 55.20 ppm; 4.29 A): 1 out of 3 assignments used, quality = 0.96: QD2 LEU 68 + HA ALA 43 OK 96 100 100 96 3.0-4.1 2504/2.1=83, 2505/1584=56, 668/1576=34, 3.1/197=9 QD2 LEU 68 - HA ALA 42 far 0 95 0 - 6.8-8.0 Violated in 0 structures by 0.00 A. Peak 1583 from c13no.peaks (1.76, 4.05, 55.20 ppm; 4.35 A increased from 3.66 A): 1 out of 6 assignments used, quality = 0.83: HB2 LEU 45 + HA ALA 42 OK 83 95 98 90 3.0-4.4 3.1/1581=73, 685/680=45, ~1951=19, 6.7/1579=9 HB2 LEU 45 - HA ALA 43 far 0 100 0 - 4.7-6.4 QB ARG 48 - HA ALA 43 far 0 78 0 - 7.5-8.3 QB ARG 48 - HA ALA 42 far 0 71 0 - 7.9-9.2 HG2 ARG 70 - HA ALA 43 far 0 90 0 - 8.3-12.1 Violated in 5 structures by 0.02 A. Peak 1584 from c13no.peaks (1.93, 4.05, 55.20 ppm; 3.57 A): 1 out of 2 assignments used, quality = 0.89: QB ARG 46 + HA ALA 43 OK 89 99 100 91 2.3-3.1 664/1576=45, 1627/2.1=41, 2505/1582=32, 2.1/1580=25...(7) QB ARG 46 - HA ALA 42 far 0 93 0 - 4.7-6.1 Violated in 0 structures by 0.00 A. Peak 1585 from c13no.peaks (2.29, 4.05, 55.20 ppm; 4.83 A): 1 out of 6 assignments used, quality = 0.47: HG2 GLU 41 + HA ALA 42 OK 47 66 90 79 3.5-5.1 ~701=42, 6.7=38, 734/6.4=24, 26/6.1=23 HB2 PRO 38 - HA ALA 42 far 11 63 18 - 3.8-6.6 HB2 PRO 38 - HA ALA 43 far 0 71 0 - 6.3-8.4 HG2 GLU 41 - HA ALA 43 far 0 73 0 - 7.2-8.1 HG2 PRO 40 - HA ALA 42 far 0 63 0 - 7.3-7.7 HG2 PRO 40 - HA ALA 43 far 0 71 0 - 8.3-8.9 Violated in 5 structures by 0.10 A. Peak 1586 from c13no.peaks (0.87, 4.13, 55.31 ppm; 4.27 A): 1 out of 5 assignments used, quality = 1.00: QQG VAL 104 + HA ALA 102 OK 100 100 100 100 4.0-4.2 1211/2.9=64, 1219/513=64, 4.6/1587=51, 3583/3.6=49...(16) QG2 ILE 100 - HA ALA 102 far 0 65 0 - 6.3-6.5 QD1 LEU 122 - HA ALA 102 far 0 100 0 - 7.1-7.7 QD1 ILE 100 - HA ALA 102 far 0 99 0 - 7.7-8.0 QD2 LEU 122 - HA ALA 102 far 0 100 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 95 2.4-2.9 2.1/1588=51, 1216/513=47, 3.8/496=29, 4.6/1586=27...(9) HG3 PRO 97 - HA ALA 102 far 0 97 0 - 8.5-10.4 HG3 PRO 98 - HA ALA 102 far 0 95 0 - 9.3-9.8 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 2.4-4.0 2.1/1587=86, 4095=65, 2.3/496=56, 1215/513=48...(9) HG2 GLN 101 - HA ALA 102 far 0 100 0 - 6.3-6.5 HB2 PRO 98 - HA ALA 102 far 0 78 0 - 7.0-7.5 Violated in 0 structures by 0.00 A. Peak 1589 from c13no.peaks (3.18, 4.13, 55.31 ppm; 4.97 A): 0 out of 0 assignments used, quality = 0.00: Peak 1590 from c13no.peaks (3.64, 4.13, 55.31 ppm; 4.00 A): 0 out of 1 assignment used, quality = 0.00: HD2 PRO 109 + HA ALA 102 far 0 73 0 - 9.0-9.6 Violated in 20 structures by 5.37 A. Peak 1591 from c13no.peaks (7.26, 4.13, 55.31 ppm; 4.87 A): 1 out of 1 assignment used, quality = 0.99: HE21 GLN 105 + HA ALA 102 OK 99 99 100 100 3.8-4.1 496=99, 2.3/1588=87, 3.8/1587=77, 1.7/497=64...(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 - 6.7-7.0 Violated in 0 structures by 0.00 A. Peak 1593 from c13no.peaks (8.08, 4.13, 55.31 ppm; 3.68 A): 1 out of 2 assignments used, quality = 1.00: H ALA 102 + HA ALA 102 OK 100 100 100 100 2.8-2.9 2.9=100 H GLY 106 - HA ALA 102 far 0 92 0 - 4.7-5.0 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 3.5-3.8 513=98, 1216/1587=77, 1219/1586=59, 495/3.6=58...(12) Violated in 0 structures by 0.00 A. Peak 1595 from c13no.peaks (0.28, 1.89, 19.36 ppm; 4.50 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 62 + QB ALA 61 OK 100 100 100 100 4.0-4.5 2.1/1596=75, 888/882=71, 2361/1598=61, 147/144=61...(11) QD1 LEU 73 - QB ALA 61 far 0 100 0 - 9.8-10.7 Violated in 3 structures by 0.00 A. Peak 1596 from c13no.peaks (0.50, 1.89, 19.36 ppm; 4.48 A): 1 out of 1 assignment used, quality = 0.87: QD1 LEU 62 + QB ALA 61 OK 87 87 100 100 2.6-4.2 2.1/1595=74, 889/882=71, 2.1/2282=54, 4.0/1603=54...(14) Violated in 0 structures by 0.00 A. Peak 1597 from c13no.peaks (0.59, 1.89, 19.36 ppm; 4.63 A): 1 out of 1 assignment used, quality = 0.95: QD2 LEU 65 + QB ALA 61 OK 95 96 100 100 3.7-4.6 2.1/1598=91, 2.1/1599=66, 272/266=62, 281/277=61...(7) Violated in 1 structures by 0.00 A. Peak 1598 from c13no.peaks (0.75, 1.89, 19.36 ppm; 3.82 A): 1 out of 3 assignments used, quality = 0.99: QD1 LEU 65 + QB ALA 61 OK 99 100 100 99 2.0-2.8 2.1/1597=51, 271/266=49, 2395/144=44, 284/277=44...(12) QD2 LEU 89 - QB ALA 61 far 0 93 0 - 7.1-8.5 QD1 LEU 84 - QB ALA 61 far 0 96 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 1599 from c13no.peaks (1.00, 1.89, 19.36 ppm; 5.01 A increased from 4.22 A): 1 out of 3 assignments used, quality = 0.83: HG LEU 65 + QB ALA 61 OK 83 83 100 100 3.1-4.9 2.1/1598=96, 2.1/1597=84, 283/277=50, 270/266=49...(8) QG2 VAL 119 - QB ALA 61 far 2 93 3 - 5.1-5.8 QD2 LEU 68 - QB ALA 61 far 0 60 0 - 7.5-8.6 Violated in 0 structures by 0.00 A. Peak 1600 from c13no.peaks (1.30, 1.89, 19.36 ppm; 3.54 A): 1 out of 3 assignments used, quality = 0.85: QG2 THR 56 + QB ALA 61 OK 85 93 93 99 2.7-3.7 1768=68, 894/2.9=50, 2078/1607=37, 248/244=30...(12) HG3 GLN 91 - QB ALA 61 far 0 87 0 - 5.0-8.5 HB3 LEU 62 - QB ALA 61 far 0 89 0 - 5.2-5.4 Violated in 1 structures by 0.02 A. Peak 1601 from c13no.peaks (1.42, 1.89, 19.36 ppm; 3.41 A): 0 out of 2 assignments used, quality = 0.00: QB ALA 115 + QB ALA 61 far 0 87 0 - 6.2-6.9 QB ALA 55 + QB ALA 61 far 0 97 0 - 6.5-7.4 Violated in 20 structures by 2.63 A. Peak 1602 from c13no.peaks (2.76, 1.89, 19.36 ppm; 4.85 A): 1 out of 1 assignment used, quality = 0.68: QB TYR 52 + QB ALA 61 OK 68 68 100 100 2.8-3.9 2.1/1665=98, 262/266=71, 3.9/1664=64, 4.0/1672=62...(7) 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 = 0.81: HA LEU 62 + QB ALA 61 OK 81 81 100 100 3.7-3.9 3.0/882=84, 4.6=83, 2368/1598=51, 4.0/1596=48...(11) HA GLU 54 - QB ALA 61 far 0 60 0 - 5.4-6.4 HD3 PRO 58 - QB ALA 61 far 0 95 0 - 5.5-6.2 HA GLU 113 - QB ALA 61 far 0 100 0 - 7.1-7.5 HD2 PRO 97 - QB ALA 61 far 0 90 0 - 7.3-8.0 HA ARG 66 - QB ALA 61 far 0 100 0 - 8.0-8.8 HA2 GLY 94 - QB ALA 61 far 0 93 0 - 9.3-10.0 HD3 PRO 112 - QB ALA 61 far 0 100 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 1604 from c13no.peaks (3.97, 1.89, 19.36 ppm; 4.97 A increased from 4.42 A): 2 out of 5 assignments used, quality = 0.99: HA GLN 59 + QB ALA 61 OK 96 96 100 100 4.6-4.9 877/882=84, 3.6/1671=67, 2290/1596=59, 5.4/1605=57...(15) HA PHE 92 + QB ALA 61 OK 70 71 100 99 3.8-4.8 3.7/144=71, 3230/1598=56, 84/266=53, 5.6/1666=51...(8) HA PRO 112 - QB ALA 61 far 0 96 0 - 7.1-7.7 HA GLN 91 - QB ALA 61 far 0 100 0 - 7.5-8.4 QA GLY 127 - QB ALA 61 far 0 100 0 - 7.8-18.8 Violated in 0 structures by 0.00 A. Peak 1605 from c13no.peaks (4.61, 1.89, 19.36 ppm; 3.39 A): 1 out of 1 assignment used, quality = 0.92: HA PRO 58 + QB ALA 61 OK 92 100 100 92 2.4-3.1 42/244=42, 872/2.9=36, 875/882=30, 110/1666=29...(9) Violated in 0 structures by 0.00 A. Peak 1606 from c13no.peaks (2.33, 1.89, 19.36 ppm; 4.85 A increased from 4.09 A): 1 out of 5 assignments used, quality = 0.56: HG3 GLU 60 + QB ALA 61 OK 56 63 90 99 4.4-5.3 4.8/1671=50, 2229/1600=47, ~891=45, 6.4=44...(11) HB VAL 88 - QB ALA 61 far 0 100 0 - 5.6-8.5 HB2 PRO 126 - QB ALA 61 far 0 93 0 - 8.2-20.2 QG GLU 125 - QB ALA 61 far 0 78 0 - 8.3-16.5 HB2 LEU 87 - QB ALA 61 far 0 100 0 - 9.9-10.7 Violated in 2 structures by 0.02 A. Peak 1607 from c13no.peaks (2.14, 1.89, 19.36 ppm; 3.80 A increased from 3.58 A): 1 out of 8 assignments used, quality = 0.83: QG GLU 53 + QB ALA 61 OK 83 96 98 89 3.2-3.8 2078/1600=46, 2088/244=36, 4.5/1672=35, 265/266=23...(6) HB2 GLU 60 - QB ALA 61 far 0 92 0 - 4.0-4.2 HB3 GLN 64 - QB ALA 61 far 0 100 0 - 5.4-6.1 HB2 LEU 68 - QB ALA 61 far 0 78 0 - 7.1-10.0 QB GLU 67 - QB ALA 61 far 0 85 0 - 7.7-8.7 QB GLU 85 - QB ALA 61 far 0 87 0 - 9.2-10.4 QG GLU 90 - QB ALA 61 far 0 100 0 - 9.4-11.1 QB GLU 114 - QB ALA 61 far 0 65 0 - 9.7-10.1 Violated in 1 structures by 0.01 A. Peak 1608 from c13no.peaks (2.22, 1.89, 19.36 ppm; 4.05 A): 0 out of 2 assignments used, quality = 0.00: HG3 PRO 58 + QB ALA 61 far 0 65 0 - 5.5-5.9 HG3 GLU 113 + QB ALA 61 far 0 100 0 - 7.9-9.2 Violated in 20 structures by 1.59 A. Peak 1609 from c13no.peaks (0.54, 0.90, 19.22 ppm; 2.93 A): 1 out of 1 assignment used, quality = 0.99: QD1 LEU 96 + QG2 ILE 100 OK 99 100 100 99 1.8-2.2 2.1/3465=54, 3317=44, 3463/2.1=28, 3951/1610=24...(27) Violated in 0 structures by 0.00 A. Peak 1610 from c13no.peaks (1.12, 0.90, 19.22 ppm; 3.07 A): 1 out of 1 assignment used, quality = 0.43: QG1 VAL 119 + QG2 ILE 100 OK 43 63 98 71 1.8-2.0 3951/1609=28, 3949/3465=26, 3.2/3946=18, 3953/3.2=16...(8) Violated in 1 structures by 0.01 A. Peak 1611 from c13no.peaks (1.57, 0.90, 19.22 ppm; 3.20 A): 1 out of 3 assignments used, quality = 0.99: HG12 ILE 100 + QG2 ILE 100 OK 99 99 100 100 2.5-2.7 3.2=100 HB2 LEU 96 - QG2 ILE 100 far 0 65 0 - 3.9-4.1 HB3 LEU 122 - QG2 ILE 100 far 0 100 0 - 5.2-5.6 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 6 assignments used, quality = 0.00: HG3 GLN 101 + QG2 ILE 100 far 0 78 0 - 4.1-5.1 HB2 GLN 101 + QG2 ILE 100 far 0 68 0 - 4.8-5.0 QB GLU 54 + QG2 ILE 100 far 0 95 0 - 5.0-6.9 QB GLU 99 + QG2 ILE 100 far 0 92 0 - 5.3-5.6 HB3 PRO 97 + QG2 ILE 100 far 0 100 0 - 5.9-5.9 HB2 GLU 125 + QG2 ILE 100 far 0 63 0 - 8.8-13.3 Violated in 20 structures by 0.61 A. Peak 1613 from c13no.peaks (2.33, 0.90, 19.22 ppm; 4.78 A increased from 4.03 A): 1 out of 4 assignments used, quality = 0.96: QG GLU 99 + QG2 ILE 100 OK 96 96 100 100 4.3-4.8 3475/3.2=68, 3477/3.2=66, 3457/2.1=65, 4.3/1674=62...(15) QB GLN 107 - QG2 ILE 100 far 0 65 0 - 6.2-7.9 QG GLU 125 - QG2 ILE 100 far 0 78 0 - 7.2-12.5 HB2 PRO 126 - QG2 ILE 100 far 0 93 0 - 8.4-15.8 Violated in 0 structures by 0.00 A. Peak 1614 from c13no.peaks (3.24, 0.90, 19.22 ppm; 3.92 A): 1 out of 3 assignments used, quality = 1.00: HD3 PRO 97 + QG2 ILE 100 OK 100 100 100 100 3.0-3.1 3378/2.1=63, 3327/3465=54, 2728/3.0=53, 3374=52...(25) QD ARG 103 - QG2 ILE 100 far 2 100 3 - 3.5-5.5 QD ARG 124 - QG2 ILE 100 far 0 87 0 - 8.7-11.2 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; 4.62 A increased from 4.10 A): 2 out of 6 assignments used, quality = 0.90: HD2 PRO 97 + QG2 ILE 100 OK 81 81 100 100 4.4-4.5 1.8/1614=92, 1751/3465=75, 3483/2.1=67, ~3378=59...(24) HA VAL 104 + QG2 ILE 100 OK 47 100 50 94 4.5-5.0 3.0/1676=68, 3590/1609=50, ~737=35, 488/1673=27...(6) HA2 GLY 94 - QG2 ILE 100 far 0 98 0 - 7.6-8.1 HD3 PRO 58 - QG2 ILE 100 far 0 87 0 - 7.8-8.5 HD2 PRO 126 - QG2 ILE 100 far 0 71 0 - 9.2-13.0 HA GLU 113 - QG2 ILE 100 far 0 100 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 1617 from c13no.peaks (4.02, 0.90, 19.22 ppm; 3.16 A): 1 out of 3 assignments used, quality = 0.97: HA ILE 100 + QG2 ILE 100 OK 97 97 100 100 2.3-2.4 3.2=97, 2732/3.0=43, 3.0/1674=39, 2734/3.2=38...(22) HA PHE 92 - QG2 ILE 100 far 0 60 0 - 7.5-8.0 HA GLU 90 - QG2 ILE 100 far 0 90 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 1618 from c13no.peaks (0.28, 1.25, 18.25 ppm; 3.66 A increased from 3.44 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 62 + QB ALA 116 OK 99 99 100 100 3.1-3.7 2.1/1619=82, 3836/1623=38, 977/1662=34, ~3885=31...(15) Violated in 0 structures by 0.00 A. Peak 1619 from c13no.peaks (0.49, 1.25, 18.25 ppm; 3.07 A): 1 out of 1 assignment used, quality = 0.98: QD1 LEU 62 + QB ALA 116 OK 98 99 100 99 1.8-2.1 2.1/1618=49, 3837/1623=31, 978/1662=29, 3885/2.1=28...(20) Violated in 0 structures by 0.00 A. Peak 1620 from c13no.peaks (2.08, 1.25, 18.25 ppm; 3.43 A increased from 3.23 A): 1 out of 8 assignments used, quality = 1.00: HB3 PRO 58 + QB ALA 116 OK 100 100 100 100 3.3-3.5 2138=81, 2.3/1621=52, 1.8/2132=51, 2.3/1625=38...(18) QB GLN 59 - QB ALA 116 far 0 57 0 - 3.9-4.4 HB2 PRO 112 - QB ALA 116 far 0 87 0 - 4.7-5.0 HG2 PRO 109 - QB ALA 116 far 0 68 0 - 6.4-7.5 QG PRO 126 - QB ALA 116 far 0 96 0 - 7.7-15.4 HB2 GLU 125 - QB ALA 116 far 0 81 0 - 8.6-15.6 HG3 PRO 97 - QB ALA 116 far 0 83 0 - 9.7-10.6 HG3 GLN 101 - QB ALA 116 far 0 65 0 - 10.0-11.4 Violated in 4 structures by 0.00 A. Peak 1621 from c13no.peaks (2.24, 1.25, 18.25 ppm; 3.94 A increased from 3.50 A): 1 out of 7 assignments used, quality = 0.88: HG2 PRO 58 + QB ALA 116 OK 88 89 100 100 3.4-3.8 2.3/1620=78, 2.3/2132=62, 836/840=43, 3.8/1625=40...(13) HG3 GLU 113 - QB ALA 116 far 4 83 5 - 4.0-5.2 HB VAL 119 - QB ALA 116 far 2 68 3 - 3.9-5.6 HG3 GLU 114 - QB ALA 116 far 0 68 0 - 6.1-6.3 QG GLU 54 - QB ALA 116 far 0 83 0 - 7.5-7.8 HB2 LEU 89 - QB ALA 116 far 0 78 0 - 8.6-9.4 HG3 GLU 85 - QB ALA 116 far 0 92 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 1622 from c13no.peaks (2.42, 1.25, 18.25 ppm; 4.03 A increased from 3.59 A): 1 out of 4 assignments used, quality = 0.71: HG3 GLN 59 + QB ALA 116 OK 71 71 100 100 2.5-4.0 2205=60, 3.5/850=57, 3.5/856=56, 1.8/2206=52...(15) QG GLN 107 - QB ALA 116 far 0 93 0 - 8.2-9.6 HG2 GLU 60 - QB ALA 116 far 0 87 0 - 8.2-8.5 HG2 GLU 81 - QB ALA 116 far 0 99 0 - 10.0-12.9 Violated in 0 structures by 0.00 A. Peak 1623 from c13no.peaks (3.81, 1.25, 18.25 ppm; 3.20 A): 1 out of 10 assignments used, quality = 0.90: HA GLU 113 + QB ALA 116 OK 90 92 100 98 2.4-2.9 3842=70, 975/1662=40, 3837/1619=35, 3836/1618=25...(12) HD3 PRO 58 - QB ALA 116 far 0 100 0 - 4.5-5.0 HD3 PRO 112 - QB ALA 116 far 0 99 0 - 7.2-7.5 HA GLU 54 - QB ALA 116 far 0 87 0 - 7.5-8.0 QA GLY 128 - QB ALA 116 far 0 71 0 - 8.1-18.6 HA VAL 104 - QB ALA 116 far 0 90 0 - 8.7-9.1 HD2 PRO 97 - QB ALA 116 far 0 100 0 - 8.8-9.8 HA ARG 66 - QB ALA 116 far 0 95 0 - 9.7-10.4 HD2 PRO 126 - QB ALA 116 far 0 98 0 - 9.9-15.7 HA3 GLY 110 - QB ALA 116 far 0 99 0 - 9.9-10.3 Violated in 0 structures by 0.00 A. Peak 1624 from c13no.peaks (4.23, 1.25, 18.25 ppm; 3.97 A): 1 out of 5 assignments used, quality = 0.95: HA ALA 117 + QB ALA 116 OK 95 96 100 100 3.8-3.9 2075=86, 2.9/1294=75, 868/856=37, 845/850=36...(8) HA3 GLY 57 - QB ALA 116 far 0 81 0 - 6.2-6.6 HA GLU 60 - QB ALA 116 far 0 99 0 - 6.6-7.0 HA GLU 53 - QB ALA 116 far 0 100 0 - 9.7-10.1 HA THR 56 - QB ALA 116 far 0 73 0 - 9.7-10.0 Violated in 0 structures by 0.00 A. Peak 1625 from c13no.peaks (4.61, 1.25, 18.25 ppm; 4.62 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 58 + QB ALA 116 OK 100 100 100 100 3.8-4.1 2.3/1620=93, 2.3/2132=81, 3.8/1621=64, 3.6/840=64...(15) Violated in 0 structures by 0.00 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 ARG 66 + QB ALA 43 far 0 100 0 - 8.3-9.2 HG2 GLN 91 + QB ALA 43 far 0 63 0 - 8.3-10.2 HB2 LYS 80 + QB ALA 43 far 0 99 0 - 10.0-11.6 Violated in 20 structures by 3.93 A. Peak 1627 from c13no.peaks (1.95, 1.61, 18.28 ppm; 4.23 A increased from 3.76 A): 1 out of 3 assignments used, quality = 0.71: QB ARG 46 + QB ALA 43 OK 71 73 98 99 3.5-4.3 1584/2.1=69, 2505/1633=65, 3.3/1653=45, ~1576=36...(13) HB2 ARG 74 - QB ALA 43 far 0 65 0 - 6.8-8.5 HB2 LEU 65 - QB ALA 43 far 0 100 0 - 9.2-10.3 Violated in 1 structures by 0.01 A. Peak 1628 from c13no.peaks (2.13, 1.61, 18.28 ppm; 3.46 A): 1 out of 4 assignments used, quality = 0.65: QB GLN 71 + QB ALA 43 OK 65 97 98 69 1.8-3.5 4.0/1652=34, 5.3/1632=24, 6.0/1629=19, 6.0/2635=16 QB GLU 67 - QB ALA 43 far 0 99 0 - 5.5-7.5 HG3 PRO 40 - QB ALA 43 far 0 85 0 - 5.9-6.9 HB3 GLN 64 - QB ALA 43 far 0 97 0 - 8.6-9.9 Violated in 1 structures by 0.00 A. Peak 1629 from c13no.peaks (2.75, 1.61, 18.28 ppm; 3.54 A): 1 out of 3 assignments used, quality = 0.89: HB3 TRP 72 + QB ALA 43 OK 89 90 100 99 2.0-3.0 2633=56, 3.0/1632=52, 1.8/1630=46, 695/2.9=37...(13) HA ARG 44 - QB ALA 43 far 0 93 0 - 3.7-3.8 QB PRO 40 - QB ALA 43 far 0 97 0 - 3.9-4.7 Violated in 0 structures by 0.00 A. Peak 1630 from c13no.peaks (3.29, 1.61, 18.28 ppm; 4.13 A): 1 out of 2 assignments used, quality = 0.65: HB2 TRP 72 + QB ALA 43 OK 65 65 100 100 2.6-3.4 1.8/1629=90, 3.0/1632=69, 3.9/1652=50, 2635=43...(9) HB2 PHE 47 - QB ALA 43 poor 15 81 28 69 4.0-5.0 1810/4.5=31, 6.3/1627=25, 7.1/1653=18, 674/678=16 Violated in 0 structures by 0.00 A. Peak 1631 from c13no.peaks (4.71, 1.61, 18.28 ppm; 3.63 A increased from 3.42 A): 1 out of 1 assignment used, quality = 0.49: HA PRO 40 + QB ALA 43 OK 49 96 100 51 2.5-3.4 740/2.9=45, 10/1629=11 Violated in 0 structures by 0.00 A. Peak 1632 from c13no.peaks (4.90, 1.61, 18.28 ppm; 3.64 A increased from 3.24 A): 1 out of 1 assignment used, quality = 0.89: HA TRP 72 + QB ALA 43 OK 89 93 100 96 3.0-3.7 3.0/1629=57, 3.0/1652=49, 3.0/1630=38, 5.3/1628=28...(7) Violated in 3 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 = 0.98: QD2 LEU 68 + QB ALA 43 OK 98 100 100 99 2.8-3.6 2504=87, 1582/2.1=61, 2505/1627=52, 2532/1653=24...(7) HG LEU 65 - QB ALA 43 far 0 99 0 - 9.1-10.4 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; 3.11 A): 1 out of 4 assignments used, quality = 0.45: QD1 LEU 73 + QE MET 83 OK 45 100 45 99 3.0-3.5 2.1/1782=57, 1921=45, 2997/1636=32, 2.1/1912=31...(20) ?HB3 LEU 73 - QE MET 83 poor 14 39 100 36 2.6-3.1 1777/1782=11, 1002/996=9, 237/2648=7, 1915/1912=7...(7) HB3 ARG 44 - QE MET 83 far 0 92 0 - 8.7-10.3 QD2 LEU 62 - QE MET 83 far 0 99 0 - 9.5-10.5 Violated in 16 structures by 0.18 A. Peak 1636 from c13no.peaks (0.74, 1.77, 15.66 ppm; 3.06 A increased from 2.57 A): 2 out of 4 assignments used, quality = 0.98: QD1 LEU 84 + QE MET 83 OK 97 100 100 97 2.5-3.1 2997/1635=36, 3067/1782=35, 3004/2977=29, 2861/1639=25...(16) ?HB3 LEU 73 + QE MET 83 OK 53 95 98 57 2.6-3.1 1932/1782=24, 1003/996=19, 1918/1635=12, 2968/2977=7...(7) QD1 LEU 87 - QE MET 83 far 0 100 0 - 3.9-4.5 QD1 LEU 65 - QE MET 83 far 0 95 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 1637 from c13no.peaks (2.60, 1.77, 15.66 ppm; 3.43 A): 1 out of 3 assignments used, quality = 1.00: HG2 MET 83 + QE MET 83 OK 100 100 100 100 2.7-3.3 3.3=100 HB2 CYS 69 - QE MET 83 far 0 100 0 - 4.7-7.5 HD3 ARG 44 - QE MET 83 far 0 98 0 - 8.8-10.8 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 - 6.0-7.2 HB2 LEU 68 + QE MET 83 far 0 81 0 - 9.7-10.4 Violated in 20 structures by 3.60 A. Peak 1639 from c13no.peaks (3.78, 1.77, 15.66 ppm; 3.56 A increased from 3.00 A): 1 out of 3 assignments used, quality = 0.87: HA LYS 80 + QE MET 83 OK 87 98 100 89 2.8-3.5 2903/1648=29, 2.9/1650=28, 2861/1636=26, 2991/2977=24...(10) HA LEU 84 - QE MET 83 far 0 87 0 - 4.5-5.1 HA ARG 66 - QE MET 83 far 0 85 0 - 7.0-7.8 Violated in 0 structures by 0.00 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 4.1-4.2 3.0/2977=71, 2.9/1648=70, 2971/3.3=68, 311/3.3=63...(13) Violated in 0 structures by 0.00 A. Peak 1641 from c13no.peaks (3.21, 1.77, 15.66 ppm; 3.98 A): 2 out of 5 assignments used, quality = 0.77: HD3 PRO 75 + QE MET 83 OK 59 63 100 95 2.7-3.0 994/996=58, 3.6/1643=56, 311/1012=25, 6.9/2648=18...(10) HA LEU 73 + QE MET 83 OK 43 60 73 99 3.8-4.2 3.6/996=57, 4.0/1782=53, 3.0/1897=47, 4.0/1635=42...(10) HD2 ARG 70 - QE MET 83 far 0 78 0 - 4.5-7.6 QD ARG 74 - QE MET 83 far 0 97 0 - 5.3-6.4 HD2 ARG 44 - QE MET 83 far 0 76 0 - 8.7-11.4 Violated in 0 structures by 0.00 A. Peak 1642 from c13no.peaks (3.05, 1.77, 15.66 ppm; 4.65 A increased from 3.91 A): 1 out of 3 assignments used, quality = 0.83: HD2 ARG 78 + QE MET 83 OK 83 92 100 90 3.4-4.5 3.5/1645=53, 2803/3.3=39, 1067/1648=35, 3.5/277=25...(6) HD3 ARG 66 - QE MET 83 far 0 97 0 - 8.6-10.5 HB3 PHE 47 - QE MET 83 far 0 95 0 - 9.6-10.4 Violated in 0 structures by 0.00 A. Peak 1643 from c13no.peaks (4.36, 1.77, 15.66 ppm; 3.63 A): 1 out of 1 assignment used, quality = 0.86: HA PRO 75 + QE MET 83 OK 86 99 100 87 1.8-2.1 3.6/1012=34, 2676/1645=26, 3.6/1641=25, 5.6/996=25...(11) Violated in 0 structures by 0.00 A. Peak 1644 from c13no.peaks (4.45, 1.77, 15.66 ppm; 5.21 A increased from 4.39 A): 1 out of 3 assignments used, quality = 0.96: HA SER 79 + QE MET 83 OK 96 100 100 96 4.6-5.3 5.4/1639=60, 3.6/1650=60, 6.0/1645=35, 8.3/1642=24...(7) HB2 SER 79 - QE MET 83 far 0 100 0 - 5.5-6.5 HA VAL 77 - QE MET 83 far 0 76 0 - 6.4-6.9 Violated in 1 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): 2 out of 4 assignments used, quality = 0.72: HB3 ARG 78 + QE MET 83 OK 58 100 68 86 2.4-3.5 2946/3.3=24, 2676/1643=23, 3.5/1642=23, 2822=21...(11) ?HB3 LEU 73 + QE MET 83 OK 33 58 95 59 2.6-3.1 997/996=56, 2678/1641=7 HG3 ARG 70 - QE MET 83 far 0 100 0 - 5.5-6.8 HB3 LEU 68 - QE MET 83 far 0 89 0 - 9.4-10.4 Violated in 0 structures by 0.00 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 = 0.89: H GLN 82 + QE MET 83 OK 89 92 98 100 5.2-5.6 347/1648=85, 2905/1639=68, 6.3/1640=49, 7.2/2977=41...(10) H GLU 85 - QE MET 83 far 0 99 0 - 5.8-6.4 HE21 GLN 71 - QE MET 83 far 0 100 0 - 9.5-10.7 Violated in 12 structures by 0.02 A. Peak 1647 from c13no.peaks (8.04, 1.77, 15.66 ppm; 4.26 A increased from 3.59 A): 2 out of 2 assignments used, quality = 1.00: H LEU 84 + QE MET 83 OK 100 100 100 100 3.5-4.2 353/1648=64, 1078/2977=62, 3.6/1640=55, 1080/1636=50...(11) H ARG 78 + QE MET 83 OK 84 87 100 97 3.6-4.1 2714/1643=55, 4.0/1645=42, 296/1012=36, 1022/3.3=34...(9) Violated in 0 structures by 0.00 A. Peak 1648 from c13no.peaks (8.26, 1.77, 15.66 ppm; 3.79 A): 1 out of 1 assignment used, quality = 0.82: H MET 83 + QE MET 83 OK 82 93 88 100 3.6-4.0 1070=73, 2.9/1640=50, 1068/3.3=49, 4.0/2977=45...(16) Violated in 4 structures by 0.02 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 - 5.6-6.2 Violated in 20 structures by 1.23 A. Peak 1650 from c13no.peaks (9.11, 1.77, 15.66 ppm; 5.39 A increased from 5.07 A): 1 out of 1 assignment used, quality = 0.80: H LYS 80 + QE MET 83 OK 80 81 100 99 4.4-5.2 2.9/1639=96, 3.6/1644=66, 7.7/1646=28, 7.7/1645=22...(6) Violated in 0 structures by 0.00 A. Peak 1651 from c13no.peaks (7.19, 1.61, 18.28 ppm; 3.78 A): 0 out of 2 assignments used, quality = 0.00: HD1 TRP 72 + QB ALA 43 far 0 98 0 - 4.1-5.4 HZ PHE 47 + QB ALA 43 far 0 99 0 - 8.3-9.1 Violated in 20 structures by 1.15 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 = 0.96: H TRP 72 + QB ALA 43 OK 96 98 100 98 3.0-3.9 3.0/1632=67, 3.9/1629=54, 4.0/1628=54, 229/2635=43...(7) QE PHE 47 - QB ALA 43 far 0 93 0 - 6.7-7.5 HZ2 TRP 72 - QB ALA 43 far 0 97 0 - 7.3-8.2 Violated in 0 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 1 assignment used, quality = 0.65: H ARG 46 + QB ALA 43 OK 65 65 100 100 4.3-4.9 3.3/1627=77, ~1584=56, 2532/1633=51, 1576/2.1=49...(16) 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 99 2.0-2.3 2.9=99 HE21 GLN 71 - QB ALA 43 far 2 100 3 - 3.0-5.4 H ALA 42 - QB ALA 43 far 0 97 0 - 4.1-4.5 Violated in 0 structures by 0.00 A. Peak 1655 from c13no.peaks (8.44, 1.61, 18.28 ppm; 3.53 A): 1 out of 1 assignment used, quality = 0.97: H ARG 44 + QB ALA 43 OK 97 97 100 100 2.4-2.9 716=100, 121/2.9=54, 4.0/1825=26, 703/1629=22...(14) 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 5 assignments used, quality = 1.00: HE22 GLN 59 + QB ALA 116 OK 100 100 100 100 1.9-2.3 856=83, 1.7/850=69, 3.5/1622=42, 857/1619=36...(16) HZ PHE 92 + QB ALA 116 OK 75 76 100 99 2.4-3.5 176=57, 2.2/162=54, 117/2.1=53, 2174/1620=40...(14) QD PHE 92 - QB ALA 116 far 0 100 0 - 3.7-4.3 H LEU 96 - QB ALA 116 far 0 83 0 - 8.5-9.7 HE22 GLN 107 - QB ALA 116 far 0 92 0 - 9.6-10.6 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 2 assignments used, quality = 0.78: QE PHE 92 + QB ALA 116 OK 78 78 100 100 2.8-3.4 2.2/176=73, 162=71, ~117=54, 2302/1619=48...(20) QD PHE 50 - QB ALA 116 far 0 100 0 - 8.1-8.9 Violated in 0 structures by 0.00 A. Peak 1658 from c13no.peaks (7.63, 1.25, 18.25 ppm; 4.17 A): 1 out of 6 assignments used, quality = 0.99: HE21 GLN 59 + QB ALA 116 OK 99 99 100 100 2.9-3.4 850=97, 1.7/856=84, 3.5/1622=57, 165/840=44...(16) H GLY 57 - QB ALA 116 far 0 97 0 - 7.8-8.0 H LEU 122 - QB ALA 116 far 0 85 0 - 7.9-8.3 H ALA 95 - QB ALA 116 far 0 96 0 - 8.4-9.4 HE21 GLN 101 - QB ALA 116 far 0 100 0 - 9.1-10.4 HE21 GLN 64 - QB ALA 116 far 0 68 0 - 9.4-9.9 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 4 assignments used, quality = 0.94: H ALA 117 + QB ALA 116 OK 94 95 100 100 2.8-2.9 1294=94, 533/1662=49, 2.9/1624=38, 1695/4.7=29...(16) H ALA 61 - QB ALA 116 far 0 90 0 - 5.2-5.7 H GLY 94 - QB ALA 116 far 0 100 0 - 8.6-9.5 H GLU 90 - QB ALA 116 far 0 68 0 - 9.2-9.8 Violated in 0 structures by 0.00 A. Peak 1660 from c13no.peaks (7.91, 1.25, 18.25 ppm; 3.87 A): 0 out of 2 assignments used, quality = 0.00: H VAL 119 + QB ALA 116 far 0 100 0 - 4.7-5.0 H GLN 91 + QB ALA 116 far 0 96 0 - 8.9-9.5 Violated in 20 structures by 1.05 A. Peak 1661 from c13no.peaks (8.12, 1.25, 18.25 ppm; 4.82 A): 1 out of 3 assignments used, quality = 0.99: H LEU 62 + QB ALA 116 OK 99 100 100 100 4.2-4.8 889/1619=81, 888/1618=71, 132/162=56, 875/1625=44...(6) H LEU 93 - QB ALA 116 far 0 85 0 - 6.5-7.5 H GLN 64 - QB ALA 116 far 0 93 0 - 7.6-8.1 Violated in 0 structures by 0.00 A. Peak 1662 from c13no.peaks (8.51, 1.25, 18.25 ppm; 2.85 A): 1 out of 4 assignments used, quality = 0.99: H ALA 116 + QB ALA 116 OK 99 100 100 99 2.1-2.2 2.9=92, 533/1294=39, 975/1623=28, 978/1619=23...(16) H GLN 59 - QB ALA 116 far 2 92 3 - 2.9-3.6 H LEU 89 - QB ALA 116 far 0 100 0 - 8.1-8.8 H GLY 127 - QB ALA 116 far 0 92 0 - 9.5-17.3 Violated in 0 structures by 0.00 A. Peak 1663 from c13no.peaks (8.93, 1.25, 18.25 ppm; 5.02 A increased from 4.73 A): 1 out of 3 assignments used, quality = 1.00: H GLU 113 + QB ALA 116 OK 100 100 100 100 4.6-4.9 1271=97, 2.9/1623=95, 634/1662=69, 1274/1619=63...(17) H GLY 110 - QB ALA 116 far 0 96 0 - 8.5-8.9 H VAL 88 - QB ALA 116 far 0 60 0 - 9.4-9.9 Violated in 0 structures by 0.00 A. Peak 1664 from c13no.peaks (6.56, 1.89, 19.36 ppm; 4.21 A increased from 3.37 A): 1 out of 1 assignment used, quality = 0.76: QE TYR 52 + QB ALA 61 OK 76 76 100 100 3.3-4.1 2.2/244=90, 109/1666=56, 46/1605=53, 3.9/1602=42...(11) Violated in 0 structures by 0.00 A. Peak 1665 from c13no.peaks (6.84, 1.89, 19.36 ppm; 3.33 A): 1 out of 1 assignment used, quality = 0.80: QD TYR 52 + QB ALA 61 OK 80 81 100 99 2.3-3.0 244=77, 2.2/1664=44, 2.1/1602=32, 42/1605=31...(11) Violated in 0 structures by 0.00 A. Peak 1666 from c13no.peaks (7.04, 1.89, 19.36 ppm; 3.55 A): 1 out of 3 assignments used, quality = 1.00: QE PHE 92 + QB ALA 61 OK 100 100 100 100 2.0-2.8 158=89, 2.2/144=59, 132/882=39, 110/1605=34...(11) QD PHE 50 - QB ALA 61 far 4 78 5 - 3.4-4.0 HD2 HIS 51 - QB ALA 61 far 0 98 0 - 6.6-7.1 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 1 assignment used, quality = 0.67: QE PHE 50 + QB ALA 61 OK 67 68 100 98 1.9-2.0 266=65, 2.2/277=48, 2258/2.1=45, 60/244=36...(12) Violated in 0 structures by 0.00 A. Peak 1668 from c13no.peaks (7.37, 1.89, 19.36 ppm; 3.53 A): 0 out of 2 assignments used, quality = 0.00: QE PHE 47 + QB ALA 61 far 0 100 0 - 6.5-7.4 H GLU 67 + QB ALA 61 far 0 93 0 - 7.4-8.3 Violated in 20 structures by 3.07 A. Peak 1669 from c13no.peaks (7.81, 1.89, 19.36 ppm; 3.00 A): 1 out of 3 assignments used, quality = 0.89: H ALA 61 + QB ALA 61 OK 89 89 100 100 2.0-2.2 2.9=100 H GLU 114 - QB ALA 61 far 0 76 0 - 9.3-9.8 H LEU 118 - QB ALA 61 far 0 65 0 - 9.7-10.2 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 3 assignments used, quality = 1.00: H LEU 62 + QB ALA 61 OK 100 100 100 100 2.2-2.7 882=99, 177/2.9=54, 3.0/1603=35, 132/1666=28...(20) H GLN 64 - QB ALA 61 far 0 100 0 - 4.4-4.7 H LEU 93 - QB ALA 61 far 0 98 0 - 6.5-7.5 Violated in 0 structures by 0.00 A. Peak 1671 from c13no.peaks (8.59, 1.89, 19.36 ppm; 4.55 A increased from 4.04 A): 1 out of 2 assignments used, quality = 0.95: H GLU 60 + QB ALA 61 OK 95 95 100 100 4.2-4.4 172/2.9=83, 175/882=61, 2256/2.1=55, 5.6=54...(14) H CYS 69 - QB ALA 61 far 0 100 0 - 8.6-9.7 Violated in 0 structures by 0.00 A. Peak 1672 from c13no.peaks (8.47, 1.89, 19.36 ppm; 4.32 A): 1 out of 2 assignments used, quality = 0.75: H GLU 53 + QB ALA 61 OK 75 78 100 96 2.9-3.6 61/244=66, 4.5/1607=51, 4.0/1602=44, 797/266=35...(6) H GLN 59 - QB ALA 61 far 0 83 0 - 4.6-5.0 Violated in 0 structures by 0.00 A. Peak 1673 from c13no.peaks (6.92, 0.90, 19.22 ppm; 5.50 A increased from 4.64 A): 0 out of 4 assignments used, quality = 0.00: HE22 GLN 107 - QG2 ILE 100 poor 8 68 50 23 5.2-5.8 488/1616=17, 1243/3543=6 QD PHE 92 - QG2 ILE 100 far 5 99 5 - 5.4-6.3 H LEU 96 - QG2 ILE 100 far 2 98 3 - 5.5-5.9 HE22 GLN 59 - QG2 ILE 100 far 0 96 0 - 8.1-9.4 Violated in 0 structures by 0.00 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 3.8-3.8 4.0=88, 235/2.1=86, 3.0/1617=71, 233/3.2=58...(24) H ARG 103 - QG2 ILE 100 far 0 89 0 - 4.0-4.2 Violated in 0 structures by 0.00 A. Peak 1675 from c13no.peaks (7.64, 0.90, 19.22 ppm; 5.50 A increased from 4.99 A): 1 out of 5 assignments used, quality = 0.86: HE21 GLN 101 + QG2 ILE 100 OK 86 89 98 99 5.0-5.6 1201/1609=72, 1202/3465=58, 481/1677=56, 475/5.9=46...(8) H LEU 122 - QG2 ILE 100 far 0 99 0 - 5.7-6.1 H ALA 95 - QG2 ILE 100 far 0 73 0 - 6.9-7.5 HE21 GLN 59 - QG2 ILE 100 far 0 83 0 - 7.8-9.1 H GLY 57 - QG2 ILE 100 far 0 78 0 - 8.8-9.6 Violated in 5 structures by 0.01 A. Peak 1676 from c13no.peaks (7.97, 0.90, 19.22 ppm; 4.41 A): 1 out of 4 assignments used, quality = 0.93: H VAL 104 + QG2 ILE 100 OK 93 99 100 94 3.1-3.5 737/1617=63, 725/1609=56, 738/5.9=34, 3569/3543=25...(6) H GLY 121 - QG2 ILE 100 far 0 99 0 - 6.3-6.9 H ALA 115 - QG2 ILE 100 far 0 65 0 - 7.4-8.1 H ARG 124 - QG2 ILE 100 far 0 63 0 - 7.5-8.5 Violated in 0 structures by 0.00 A. Peak 1677 from c13no.peaks (8.51, 0.90, 19.22 ppm; 3.91 A): 1 out of 4 assignments used, quality = 0.95: H GLN 101 + QG2 ILE 100 OK 95 95 100 100 3.1-3.3 1136/2.1=80, 4.3=74, 3.6/1617=62, 231/1674=58...(22) H ALA 116 - QG2 ILE 100 far 0 100 0 - 6.6-7.5 H GLN 59 - QG2 ILE 100 far 0 83 0 - 8.3-9.3 H GLY 127 - QG2 ILE 100 far 0 83 0 - 9.1-16.4 Violated in 0 structures by 0.00 A. Peak 1678 from c13no.peaks (0.28, 1.41, 18.89 ppm; 4.97 A increased from 4.41 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 62 + QB ALA 115 OK 100 100 100 100 4.1-4.8 147/1687=78, 2289/3742=78, 166/1688=64, 1618/4.6=64...(12) Violated in 0 structures by 0.00 A. Peak 1679 from c13no.peaks (0.52, 1.41, 18.89 ppm; 3.96 A): 1 out of 1 assignment used, quality = 0.76: QD1 LEU 96 + QB ALA 115 OK 76 81 100 94 2.7-3.2 3320=49, 165/1688=46, 148/1687=40, 3591/1681=33...(8) Violated in 0 structures by 0.00 A. Peak 1680 from c13no.peaks (0.76, 1.41, 18.89 ppm; 3.43 A increased from 2.89 A): 1 out of 3 assignments used, quality = 0.53: QD2 LEU 89 + QB ALA 115 OK 53 65 100 81 2.7-3.3 3744/3742=42, 1287/2.9=38, 3200/1687=23, 1279/1689=19 QD1 LEU 65 - QB ALA 115 far 0 97 0 - 6.0-7.1 QD1 LEU 87 - QB ALA 115 far 0 71 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 1681 from c13no.peaks (0.89, 1.41, 18.89 ppm; 3.16 A): 1 out of 9 assignments used, quality = 0.41: QQG VAL 104 + QB ALA 115 OK 41 78 100 52 1.9-2.6 3591/3320=18, 3580/1688=17, 3579/1687=10, 3595/1685=9...(6) QD2 LEU 118 - QB ALA 115 far 0 81 0 - 3.3-3.5 QG2 ILE 100 - QB ALA 115 far 0 99 0 - 4.5-5.1 QG1 VAL 88 - QB ALA 115 far 0 95 0 - 5.4-6.0 QD1 LEU 122 - QB ALA 115 far 0 71 0 - 5.5-6.0 QD1 ILE 100 - QB ALA 115 far 0 93 0 - 5.9-6.9 HB3 LEU 96 - QB ALA 115 far 0 68 0 - 5.9-6.6 QD2 LEU 122 - QB ALA 115 far 0 68 0 - 7.1-7.7 QD2 LEU 86 - QB ALA 115 far 0 100 0 - 8.5-9.6 Violated in 0 structures by 0.00 A. Peak 1682 from c13no.peaks (1.75, 1.41, 18.89 ppm; 3.62 A): 1 out of 7 assignments used, quality = 1.00: HG3 PRO 109 + QB ALA 115 OK 100 100 100 100 1.9-2.8 1.8/1685=77, 2.3/1683=68, 3887/2.1=56, 2.3/1686=48...(16) HG LEU 89 - QB ALA 115 far 0 89 0 - 4.7-5.8 HG3 ARG 103 - QB ALA 115 far 0 100 0 - 6.6-10.2 HB2 LEU 62 - QB ALA 115 far 0 100 0 - 7.4-7.9 HB2 ARG 108 - QB ALA 115 far 0 92 0 - 7.6-8.2 HG3 ARG 123 - QB ALA 115 far 0 100 0 - 9.2-11.0 QB LEU 84 - QB ALA 115 far 0 99 0 - 9.5-10.2 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 8 assignments used, quality = 0.73: HB3 PRO 109 + QB ALA 115 OK 73 73 100 100 3.0-3.5 2.3/1685=64, 2.3/1682=60, 1283/2.9=53, 3686=48...(14) HB2 LEU 93 - QB ALA 115 far 14 83 18 - 3.3-5.0 HG LEU 118 - QB ALA 115 far 4 73 5 - 3.6-3.9 HB3 PRO 112 - QB ALA 115 far 0 100 0 - 4.7-5.5 QB ALA 61 - QB ALA 115 far 0 89 0 - 6.2-6.9 HB3 GLU 113 - QB ALA 115 far 0 99 0 - 6.4-6.8 HB3 ARG 103 - QB ALA 115 far 0 99 0 - 7.2-9.5 HG LEU 122 - QB ALA 115 far 0 73 0 - 7.5-8.1 Violated in 4 structures by 0.01 A. Peak 1684 from c13no.peaks (1.99, 1.41, 18.89 ppm; 3.94 A increased from 3.50 A): 3 out of 8 assignments used, quality = 1.00: HB2 PRO 109 + QB ALA 115 OK 100 100 100 100 3.3-3.7 1.8/1683=86, 2.3/1685=77, 2.3/1682=74, 3704/2.9=64...(16) HG LEU 93 + QB ALA 115 OK 57 100 63 92 2.3-4.3 ~3278=43, 2.1/3253=30, ~3293=29, 2.1/3252=28...(7) HB VAL 104 + QB ALA 115 OK 35 60 63 92 3.7-4.4 1.9/1681=90, 3589/3320=18 HB2 GLU 113 - QB ALA 115 far 0 78 0 - 6.2-6.6 HB2 ARG 103 - QB ALA 115 far 0 100 0 - 7.6-8.4 QB ARG 123 - QB ALA 115 far 0 81 0 - 8.4-9.1 QB GLU 54 - QB ALA 115 far 0 76 0 - 8.9-10.3 HB3 PRO 126 - QB ALA 115 far 0 95 0 - 9.9-18.7 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 9 assignments used, quality = 0.96: HG2 PRO 109 + QB ALA 115 OK 96 97 100 100 1.9-2.9 1.8/1682=68, 2.3/1683=63, 2.3/1686=43, ~3887=36...(15) QB GLU 114 - QB ALA 115 far 0 100 0 - 3.6-3.8 HB2 PRO 112 - QB ALA 115 far 0 85 0 - 4.8-5.6 HB2 LEU 118 - QB ALA 115 far 0 100 0 - 5.8-6.0 QG GLU 90 - QB ALA 115 far 0 76 0 - 7.1-8.3 QB GLN 105 - QB ALA 115 far 0 78 0 - 7.1-7.5 QB GLU 85 - QB ALA 115 far 0 99 0 - 7.4-7.9 QB GLN 59 - QB ALA 115 far 0 99 0 - 8.1-8.7 HG3 PRO 97 - QB ALA 115 far 0 89 0 - 8.8-9.6 Violated in 0 structures by 0.00 A. Peak 1686 from c13no.peaks (3.65, 1.41, 18.89 ppm; 4.43 A): 1 out of 1 assignment used, quality = 0.93: HD2 PRO 109 + QB ALA 115 OK 93 93 100 100 3.9-4.3 2.3/1685=89, 2.3/1682=87, 3.0/1683=79, 1.8/3671=64...(16) 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 4 assignments used, quality = 0.99: QD PHE 92 + QB ALA 115 OK 99 100 100 99 2.0-2.7 145=70, 2.2/1688=65, 148/1679=31, 147/1678=30...(13) HE22 GLN 59 - QB ALA 115 far 0 99 0 - 6.2-7.1 H LEU 96 - QB ALA 115 far 0 95 0 - 6.5-7.2 HE22 GLN 107 - QB ALA 115 far 0 78 0 - 6.5-7.7 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 2 assignments used, quality = 1.00: QE PHE 92 + QB ALA 115 OK 100 100 100 100 1.9-2.8 180=76, 2.2/1687=70, 165/1679=38, 2.2/178=36...(13) QD PHE 50 - QB ALA 115 far 0 71 0 - 8.7-9.4 Violated in 0 structures by 0.00 A. Peak 1689 from c13no.peaks (7.82, 1.41, 18.89 ppm; 4.48 A increased from 3.99 A): 1 out of 4 assignments used, quality = 0.97: H GLU 114 + QB ALA 115 OK 97 97 100 100 4.2-4.4 534/2.9=85, 1277/5.0=53, 3803/3742=47, 5.8=46...(15) H LEU 118 - QB ALA 115 far 0 92 0 - 4.8-4.9 H ALA 61 - QB ALA 115 far 0 60 0 - 8.5-9.3 H ARG 123 - QB ALA 115 far 0 93 0 - 8.9-9.7 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 3 assignments used, quality = 0.99: H ALA 115 + QB ALA 115 OK 99 99 100 100 2.0-2.2 2.9=100 H VAL 104 - QB ALA 115 far 0 97 0 - 5.9-6.6 H GLY 121 - QB ALA 115 far 0 97 0 - 7.6-7.9 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 4 assignments used, quality = 1.00: H ALA 116 + QB ALA 115 OK 100 100 100 100 2.7-2.9 982=100, 565/2.9=57, 1662/4.6=34, 533/1295=32...(16) H LEU 89 - QB ALA 115 far 0 100 0 - 6.7-7.2 H GLN 101 - QB ALA 115 far 0 99 0 - 7.3-8.0 H GLN 59 - QB ALA 115 far 0 95 0 - 7.6-8.2 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 = 0.92: H GLY 110 + QB ALA 115 OK 90 90 100 100 4.0-4.7 3.9/1683=77, 1254/1685=72, 537/1263=61, 5.0/1682=59...(13) H GLU 113 + QB ALA 115 OK 22 99 23 100 5.0-5.3 3.6/3742=81, 564/2.9=72, 536/1689=65, 634/982=62...(17) H VAL 88 - QB ALA 115 far 0 71 0 - 8.8-9.3 Violated in 0 structures by 0.00 A. Peak 1693 from c13no.peaks (8.51, 1.52, 18.31 ppm; 4.29 A increased from 3.81 A): 1 out of 6 assignments used, quality = 1.00: H ALA 116 + QB ALA 117 OK 100 100 100 100 4.0-4.3 533/1695=88, 5.2=57, 1662/4.7=56, ~1624=41...(17) H GLN 59 - QB ALA 63 far 0 45 0 - 6.3-7.0 H LEU 68 - QB ALA 63 far 0 64 0 - 6.4-7.5 H GLN 59 - QB ALA 117 far 0 81 0 - 6.6-7.3 H GLY 127 - QB ALA 117 far 0 81 0 - 7.0-16.3 H ALA 116 - QB ALA 63 far 0 63 0 - 9.7-10.1 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 4 assignments used, quality = 0.94: H LEU 118 + QB ALA 117 OK 94 97 100 96 2.3-2.5 1304=79, 574/1695=58, 1303/5.5=15, 3916/5.6=14...(9) H GLU 114 - QB ALA 117 far 0 93 0 - 4.7-5.2 HE21 GLN 71 - QB ALA 63 far 0 46 0 - 8.2-10.2 H GLU 85 - QB ALA 63 far 0 31 0 - 9.2-10.7 Violated in 0 structures by 0.00 A. Peak 1695 from c13no.peaks (7.76, 1.52, 18.31 ppm; 2.59 A): 1 out of 3 assignments used, quality = 0.98: H ALA 117 + QB ALA 117 OK 98 100 100 98 2.0-2.2 1296=91, 574/1694=39, 577/2062=21, 533/1693=19...(9) H ALA 61 - QB ALA 63 far 0 40 0 - 4.6-5.1 H ALA 61 - QB ALA 117 far 0 73 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 1696 from c13no.peaks (3.82, 1.55, 18.36 ppm; 4.25 A): 0 out of 12 assignments used, quality = 0.00: HA GLU 113 + QB ALA 117 far 0 49 0 - 4.9-5.4 QA GLY 128 + QB ALA 117 far 0 43 0 - 5.2-17.9 HA ARG 66 + QB ALA 63 far 0 90 0 - 6.7-7.0 HD3 PRO 58 + QB ALA 117 far 0 64 0 - 7.2-7.8 HA VAL 104 + QB ALA 117 far 0 48 0 - 7.6-8.1 HD2 PRO 126 + QB ALA 117 far 0 62 0 - 7.7-14.4 HA GLU 113 + QB ALA 63 far 0 87 0 - 7.7-8.2 HA GLU 81 + QB ALA 63 far 0 89 0 - 8.1-9.5 HD3 PRO 58 + QB ALA 63 far 0 100 0 - 8.2-8.8 QA GLY 128 + QB ALA 63 far 0 78 0 - 8.5-23.2 HD3 PRO 112 + QB ALA 117 far 0 59 0 - 9.1-9.5 HA3 GLY 110 + QB ALA 117 far 0 64 0 - 9.4-9.8 Violated in 20 structures by 0.55 A. Peak 1697 from c13no.peaks (8.13, 1.55, 18.36 ppm; 2.97 A): 1 out of 4 assignments used, quality = 0.98: H GLN 64 + QB ALA 63 OK 98 99 100 98 2.6-2.9 911=88, 180/2.9=44, 2339/2326=25, 201/934=20...(13) H LEU 62 - QB ALA 63 far 0 92 0 - 4.1-4.5 H LEU 62 - QB ALA 117 far 0 54 0 - 9.0-9.6 H LEU 93 - QB ALA 117 far 0 64 0 - 10.0-10.8 Violated in 0 structures by 0.00 A. Peak 1698 from c13no.peaks (8.65, 1.55, 18.36 ppm; 5.00 A increased from 4.00 A): 2 out of 2 assignments used, quality = 0.93: H LEU 65 + QB ALA 63 OK 81 81 100 100 4.4-4.9 181/1697=93, 934=81, 202/2.9=61, 5.5/2321=51...(18) H ARG 66 + QB ALA 63 OK 62 68 93 99 4.7-5.1 2319/2.1=69, 208/1697=54, 4.5/934=53, 948/5.8=27...(12) Violated in 0 structures by 0.00 A. Peak 1699 from c13no.peaks (7.75, 1.55, 18.36 ppm; 2.64 A): 2 out of 2 assignments used, quality = 0.86: H ALA 63 + QB ALA 63 OK 68 73 100 93 2.0-2.2 2.9=73, 180/1697=30, 389/2225=16, 202/934=12...(11) H ALA 117 + QB ALA 117 OK 56 61 100 93 2.0-2.2 2.9=73, 574/3.6=31, 577/2062=22, 1294/4.7=17...(9) 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 2 assignments used, quality = 1.00: H THR 56 + QB ALA 55 OK 100 100 100 100 2.7-2.9 817=97, 153/2.9=49, 3.0/2106=42, 2096/1709=27...(10) H HIS 51 - QB ALA 55 far 0 99 0 - 9.0-9.8 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 3 assignments used, quality = 0.81: H ALA 55 + QB ALA 55 OK 81 81 100 100 2.1-2.1 2.9=100 H GLU 54 - QB ALA 55 far 0 90 0 - 4.1-4.4 H GLU 53 - QB ALA 55 far 0 65 0 - 5.6-5.8 Violated in 0 structures by 0.00 A. Peak 1709 from c13no.peaks (1.96, 1.43, 19.52 ppm; 3.99 A increased from 3.54 A): 1 out of 4 assignments used, quality = 0.84: HB2 GLU 53 + QB ALA 55 OK 84 97 100 86 3.6-3.8 2096/1707=40, ~810=34, ~3905=29, 2082/5.5=28...(7) HB3 GLU 125 - QB ALA 55 far 0 63 0 - 6.4-15.6 HB3 PRO 126 - QB ALA 55 far 0 87 0 - 7.1-17.4 QB ARG 123 - QB ALA 55 far 0 97 0 - 7.2-8.6 Violated in 0 structures by 0.00 A. Peak 1710 from c13no.peaks (2.14, 1.43, 19.52 ppm; 3.51 A): 0 out of 2 assignments used, quality = 0.00: QG GLU 53 + QB ALA 55 far 0 99 0 - 4.3-4.6 HB2 GLU 60 + QB ALA 55 far 0 85 0 - 7.0-7.1 Violated in 20 structures by 0.95 A. Peak 1711 from c13no.peaks (0.59, 1.61, 20.52 ppm; 4.34 A increased from 4.09 A): 1 out of 1 assignment used, quality = 0.91: QD2 LEU 65 + QB ALA 95 OK 91 99 93 100 3.6-4.4 2.1/1712=73, 281/1722=71, 272/267=48, 2370/2008=46...(10) Violated in 2 structures by 0.01 A. Peak 1712 from c13no.peaks (0.76, 1.61, 20.52 ppm; 4.35 A increased from 3.86 A): 1 out of 3 assignments used, quality = 0.97: QD1 LEU 65 + QB ALA 95 OK 97 98 100 99 3.7-4.3 2.1/1711=73, 284/1722=68, 2394/3232=60, 271/267=50...(7) QD2 LEU 89 - QB ALA 95 far 0 71 0 - 6.7-7.3 QD1 LEU 87 - QB ALA 95 far 0 76 0 - 9.5-10.1 Violated in 0 structures by 0.00 A. Peak 1713 from c13no.peaks (2.79, 1.61, 20.52 ppm; 3.70 A): 1 out of 1 assignment used, quality = 0.99: QB TYR 52 + QB ALA 95 OK 99 100 100 99 2.5-3.0 2059=61, 791/1727=53, 2.5/1717=51, 1114/1111=33...(17) Violated in 0 structures by 0.00 A. Peak 1714 from c13no.peaks (3.27, 1.61, 20.52 ppm; 5.50 A increased from 4.71 A): 1 out of 3 assignments used, quality = 0.87: HB2 PHE 50 + QB ALA 95 OK 87 97 90 100 5.3-5.6 2.5/1722=100, 2012=97, 1.8/2008=94, 4.4/1723=70...(13) HB2 PHE 47 - QB ALA 95 far 0 100 0 - 8.4-8.9 QD ARG 46 - QB ALA 95 far 0 90 0 - 9.7-11.1 Violated in 14 structures by 0.05 A. Peak 1715 from c13no.peaks (3.80, 1.61, 20.52 ppm; 5.18 A increased from 4.36 A): 1 out of 5 assignments used, quality = 0.98: HA2 GLY 94 + QB ALA 95 OK 98 98 100 100 4.8-5.0 4.4=100 HD2 PRO 97 - QB ALA 95 far 0 81 0 - 5.4-5.7 HA LEU 62 - QB ALA 95 far 0 90 0 - 6.7-7.8 HA ARG 66 - QB ALA 95 far 0 100 0 - 9.9-10.6 HD3 PRO 112 - QB ALA 95 far 0 98 0 - 10.0-10.7 Violated in 0 structures by 0.00 A. Peak 1716 from c13no.peaks (4.02, 1.61, 20.52 ppm; 3.60 A): 1 out of 3 assignments used, quality = 0.60: HA PHE 92 + QB ALA 95 OK 60 63 100 96 2.6-3.0 3232=43, 3.6/1726=32, 3.0/1728=31, 449/1111=24...(14) HA GLU 90 - QB ALA 95 far 0 89 0 - 6.6-7.0 HA ILE 100 - QB ALA 95 far 0 97 0 - 9.9-10.2 Violated in 0 structures by 0.00 A. Peak 1717 from c13no.peaks (4.12, 1.61, 20.52 ppm; 4.26 A): 1 out of 3 assignments used, quality = 0.73: HA TYR 52 + QB ALA 95 OK 73 73 100 100 3.7-4.3 2.5/1713=78, 3.0/1727=72, 72/267=52, 5.3/1718=39...(11) HA PHE 50 - QB ALA 95 far 0 90 0 - 4.8-5.3 HA GLN 64 - QB ALA 95 far 0 100 0 - 9.5-10.4 Violated in 1 structures by 0.00 A. Peak 1718 from c13no.peaks (4.73, 1.61, 20.52 ppm; 3.68 A): 1 out of 1 assignment used, quality = 0.97: HA HIS 51 + QB ALA 95 OK 97 100 100 97 1.8-2.4 151/1727=53, 3.0/2046=36, 3.0/787=34, 3.0/2051=32...(11) Violated in 0 structures by 0.00 A. Peak 1719 from c13no.peaks (6.45, 1.61, 20.52 ppm; 4.10 A): 1 out of 1 assignment used, quality = 0.94: HE22 GLN 91 + QB ALA 95 OK 94 99 98 98 1.9-3.2 1.7/1720=78, 1162=60, 446/1111=44, ~416=24...(7) Violated in 0 structures by 0.00 A. Peak 1720 from c13no.peaks (6.70, 1.61, 20.52 ppm; 4.02 A): 1 out of 3 assignments used, quality = 0.60: HE21 GLN 91 + QB ALA 95 OK 60 65 98 95 1.9-4.1 1.7/1719=74, 1064=39, ~446=31, 416/2.1=18...(7) HE22 GLN 101 - QB ALA 95 far 0 93 0 - 6.6-7.2 HE22 GLN 105 - QB ALA 95 far 0 100 0 - 8.7-9.2 Violated in 2 structures by 0.01 A. Peak 1721 from c13no.peaks (6.94, 1.61, 20.52 ppm; 3.69 A increased from 3.48 A): 1 out of 2 assignments used, quality = 0.98: H LEU 96 + QB ALA 95 OK 98 98 100 100 3.2-3.6 3.6=100 QD PHE 92 - QB ALA 95 far 0 68 0 - 4.1-4.8 Violated in 0 structures by 0.00 A. Peak 1722 from c13no.peaks (7.03, 1.61, 20.52 ppm; 3.47 A increased from 3.27 A): 1 out of 3 assignments used, quality = 1.00: QD PHE 50 + QB ALA 95 OK 100 100 100 100 2.9-3.3 278=97, 2.2/1723=46, 281/1711=36, 2.5/2008=35...(15) HD2 HIS 51 - QB ALA 95 far 0 97 0 - 4.8-5.4 QE PHE 92 - QB ALA 95 far 0 78 0 - 5.3-5.9 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 1 assignment used, quality = 0.89: QE PHE 50 + QB ALA 95 OK 89 89 100 100 3.6-4.4 2.2/1722=89, 267=88, 72/1717=49, 271/1712=45...(15) Violated in 3 structures by 0.00 A. Peak 1724 from c13no.peaks (7.63, 1.61, 20.52 ppm; 3.00 A): 1 out of 5 assignments used, quality = 0.93: H ALA 95 + QB ALA 95 OK 93 93 100 100 2.2-2.4 2.9=100 HE21 GLN 101 - QB ALA 95 far 0 99 0 - 6.4-7.2 H PHE 47 - QB ALA 95 far 0 78 0 - 8.6-9.1 H GLY 57 - QB ALA 95 far 0 96 0 - 9.3-9.8 HE21 GLN 64 - QB ALA 95 far 0 73 0 - 9.8-10.8 Violated in 0 structures by 0.00 A. Peak 1725 from c13no.peaks (7.77, 1.61, 20.52 ppm; 4.33 A increased from 4.07 A): 1 out of 3 assignments used, quality = 0.99: H GLY 94 + QB ALA 95 OK 99 99 100 100 4.2-4.3 1177=96, 431/1111=82, 432/3.6=54, 434/2.1=51...(17) H GLU 90 - QB ALA 95 far 0 81 0 - 7.5-7.8 H ALA 61 - QB ALA 95 far 0 81 0 - 7.6-8.2 Violated in 0 structures by 0.00 A. Peak 1726 from c13no.peaks (8.15, 1.61, 20.52 ppm; 4.90 A): 1 out of 4 assignments used, quality = 0.93: H LEU 93 + QB ALA 95 OK 93 96 98 100 4.6-4.9 3.6/1716=80, 439/2.9=72, 422/1725=70, 3.0/3274=63...(16) HE1 HIS 51 - QB ALA 95 far 0 96 0 - 7.2-7.7 H LEU 62 - QB ALA 95 far 0 68 0 - 7.2-7.9 H GLN 64 - QB ALA 95 far 0 89 0 - 8.5-9.2 Violated in 2 structures by 0.01 A. Peak 1727 from c13no.peaks (8.30, 1.61, 20.52 ppm; 3.69 A): 1 out of 1 assignment used, quality = 1.00: H TYR 52 + QB ALA 95 OK 100 100 100 100 1.9-2.4 792=99, 151/1718=54, 791/1713=52, 3.0/1717=47...(15) Violated in 0 structures by 0.00 A. Peak 1728 from c13no.peaks (9.16, 1.61, 20.52 ppm; 5.21 A): 1 out of 1 assignment used, quality = 0.98: H PHE 92 + QB ALA 95 OK 98 98 100 100 4.4-4.6 3.0/1716=93, 426/1111=70, 419/1726=64, 2401/1712=63...(12) Violated in 0 structures by 0.00 A. Peak 1729 from c13no.peaks (1.52, 0.88, 20.20 ppm; 3.59 A increased from 3.38 A): 1 out of 4 assignments used, quality = 0.97: HB3 ARG 78 + QG2 VAL 77 OK 97 98 100 99 3.1-3.6 3.0/1730=60, 1026/1027=52, 1019/1737=37, 3.5/2808=36...(12) HB3 LYS 80 - QG2 VAL 77 far 0 81 0 - 8.9-9.8 HG3 ARG 70 - QG2 VAL 77 far 0 98 0 - 9.7-11.2 Violated in 1 structures by 0.00 A. Peak 1730 from c13no.peaks (1.75, 0.88, 20.20 ppm; 3.33 A increased from 2.96 A): 1 out of 6 assignments used, quality = 0.76: HG2 ARG 78 + QG2 VAL 77 OK 76 85 93 97 1.9-3.5 2817=48, 3.0/1729=48, 1.8/2786=35, 3.0/2808=33...(11) QE MET 83 - QG2 VAL 77 far 0 73 0 - 3.8-4.6 QD LYS 80 - QG2 VAL 77 far 0 99 0 - 8.6-9.3 HG2 ARG 70 - QG2 VAL 77 far 0 100 0 - 8.7-11.0 QB LEU 84 - QG2 VAL 77 far 0 99 0 - 9.4-9.9 Violated in 2 structures by 0.02 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 10 100 10 - 3.4-5.0 QG PRO 75 + QG2 VAL 77 far 0 99 0 - 6.1-6.8 QB GLN 82 + QG2 VAL 77 far 0 99 0 - 6.3-7.1 QB ARG 70 + QG2 VAL 77 far 0 93 0 - 8.2-10.5 Violated in 20 structures by 0.72 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 - 5.9-7.1 HG3 GLU 81 - QG2 VAL 77 far 0 95 0 - 9.8-11.5 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 1 assignment used, quality = 0.00: HD3 ARG 70 + QG2 VAL 77 far 0 76 0 - 8.7-11.3 Violated in 20 structures by 6.63 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; 4.93 A): 0 out of 2 assignments used, quality = 0.00: HB3 SER 79 + QG2 VAL 77 far 0 97 0 - 6.9-8.1 HD2 PRO 75 + QG2 VAL 77 far 0 99 0 - 6.9-7.9 Violated in 20 structures by 1.80 A. Peak 1736 from c13no.peaks (4.20, 0.88, 20.20 ppm; 4.31 A): 0 out of 1 assignment used, quality = 0.00: HA GLU 76 + QG2 VAL 77 far 0 99 0 - 4.9-5.5 Violated in 20 structures by 0.87 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 1.9-2.5 1028=60, 295/1027=45, 2774/2.1=45, 2763/2.1=42...(16) 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 1.9-2.2 1027=93, 295/1737=57, 1024/2.1=51, 1026/1729=41...(13) H LEU 84 - QG2 VAL 77 far 0 99 0 - 8.2-9.0 Violated in 0 structures by 0.00 A. Peak 1739 from c13no.peaks (8.36, 0.88, 20.20 ppm; 4.73 A): 0 out of 1 assignment used, quality = 0.00: H ARG 74 + QG2 VAL 77 far 0 98 0 - 7.2-8.3 Violated in 20 structures by 3.20 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 3.5-4.3 1007=93, 294/1737=76, 296/1027=61, 3.6/2694=49...(11) Violated in 4 structures by 0.00 A. Peak 1742 from c13no.peaks (0.54, -0.07, 21.49 ppm; 3.05 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + QD2 LEU 96 OK 100 100 100 100 2.0-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 1743 from c13no.peaks (0.91, -0.07, 21.49 ppm; 3.05 A): 2 out of 6 assignments used, quality = 1.00: QG2 ILE 100 + QD2 LEU 96 OK 96 97 100 100 1.9-2.2 3465=81, 1609/2.1=63, 3.0/3472=38, 2.1/3464=29...(22) HB3 LEU 96 + QD2 LEU 96 OK 95 98 98 99 2.3-2.4 3.2=90, 3.0/931=43, 3317/2.1=34, 3.8/1189=25...(17) QD1 LEU 118 - QD2 LEU 96 far 0 81 0 - 5.0-5.4 QD1 LEU 93 - QD2 LEU 96 far 0 73 0 - 5.4-6.4 QD2 LEU 118 - QD2 LEU 96 far 0 100 0 - 6.6-7.1 QG1 VAL 88 - QD2 LEU 96 far 0 100 0 - 6.7-8.6 Violated in 0 structures by 0.00 A. Peak 1744 from c13no.peaks (1.10, -0.07, 21.49 ppm; 3.38 A): 1 out of 2 assignments used, quality = 1.00: QG1 VAL 119 + QD2 LEU 96 OK 100 100 100 100 2.1-2.5 3949=100, 3951/2.1=70, 2.1/1753=58, 3952/2.1=44...(15) QG2 VAL 88 - QD2 LEU 96 far 0 92 0 - 8.5-9.9 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 5 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 - 4.7-5.5 HB3 PRO 112 - QD2 LEU 96 far 0 73 0 - 7.8-9.3 HB3 PRO 109 - QD2 LEU 96 far 0 100 0 - 8.9-9.5 HB2 ARG 124 - QD2 LEU 96 far 0 95 0 - 9.8-12.5 Violated in 0 structures by 0.00 A. Peak 1747 from c13no.peaks (2.06, -0.07, 21.49 ppm; 4.70 A increased from 4.17 A): 2 out of 7 assignments used, quality = 0.95: HB3 PRO 58 + QD2 LEU 96 OK 92 93 100 99 3.8-4.5 232/240=72, 2140/1753=61, 2139/3949=61, 2175/167=45...(6) HG3 GLN 101 + QD2 LEU 96 OK 32 99 33 100 4.1-5.0 4092/2.1=79, 4093/3.2=72, 4090/3.2=67, ~3503=65...(37) HB3 PRO 97 - QD2 LEU 96 far 0 68 0 - 4.9-5.0 HB2 GLN 101 - QD2 LEU 96 far 0 100 0 - 5.6-5.9 QB GLU 99 - QD2 LEU 96 far 0 92 0 - 6.3-6.9 QG PRO 126 - QD2 LEU 96 far 0 99 0 - 7.5-14.6 HB2 GLU 125 - QD2 LEU 96 far 0 100 0 - 9.4-14.7 Violated in 0 structures by 0.00 A. Peak 1748 from c13no.peaks (2.30, -0.07, 21.49 ppm; 4.44 A): 1 out of 6 assignments used, quality = 0.85: HG2 PRO 97 + QD2 LEU 96 OK 85 85 100 100 3.5-3.7 2.3/1751=86, 2.3/3327=80, 3411=64, 1.8/3410=61...(19) HB2 PRO 126 - QD2 LEU 96 far 0 98 0 - 8.2-17.5 QB GLN 107 - QD2 LEU 96 far 0 100 0 - 8.3-10.0 QG GLU 125 - QD2 LEU 96 far 0 100 0 - 8.8-13.8 HB2 GLN 64 - QD2 LEU 96 far 0 83 0 - 9.1-10.9 HB VAL 88 - QD2 LEU 96 far 0 83 0 - 9.4-10.9 Violated in 1 structures by 0.00 A. Peak 1749 from c13no.peaks (2.79, -0.07, 21.49 ppm; 4.27 A): 1 out of 2 assignments used, quality = 1.00: QB TYR 52 + QD2 LEU 96 OK 100 100 100 100 1.9-2.9 2.1/252=90, 2060=78, 3.9/240=59, 1713/3311=45...(11) HB2 ASP 120 - QD2 LEU 96 far 0 85 0 - 6.7-7.3 Violated in 0 structures by 0.00 A. Peak 1751 from c13no.peaks (3.80, -0.07, 21.49 ppm; 3.71 A): 1 out of 8 assignments used, quality = 0.93: HD2 PRO 97 + QD2 LEU 96 OK 93 93 100 100 2.4-2.6 3413=66, 1.8/3327=66, 40/252=53, 3412/3.2=51...(22) HA GLU 54 - QD2 LEU 96 far 0 65 0 - 5.3-6.1 HA2 GLY 94 - QD2 LEU 96 far 0 90 0 - 6.1-6.9 HA VAL 104 - QD2 LEU 96 far 0 99 0 - 6.7-7.2 HD3 PRO 58 - QD2 LEU 96 far 0 97 0 - 6.9-7.5 HA LEU 62 - QD2 LEU 96 far 0 76 0 - 7.6-9.0 HA GLU 113 - QD2 LEU 96 far 0 99 0 - 8.5-9.4 HD3 PRO 112 - QD2 LEU 96 far 0 100 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 1752 from c13no.peaks (3.55, -0.07, 21.49 ppm; 4.97 A): 1 out of 1 assignment used, quality = 0.97: HA GLN 101 + QD2 LEU 96 OK 97 99 98 100 4.6-4.8 3500/2.1=95, 3502=82, 3509/3.2=81, 2.9/3352=63...(26) Violated in 1 structures by 0.01 A. Peak 1753 from c13no.peaks (-0.07, 0.98, 21.81 ppm; 3.69 A increased from 3.47 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 96 + QG2 VAL 119 OK 100 100 100 100 2.2-3.6 3949/2.1=78, 2.1/1754=63, 240/238=49, ~3951=46...(14) Violated in 0 structures by 0.00 A. Peak 1754 from c13no.peaks (0.55, 0.98, 21.81 ppm; 3.94 A increased from 3.51 A): 1 out of 1 assignment used, quality = 0.94: QD1 LEU 96 + QG2 VAL 119 OK 94 95 100 100 3.2-3.8 3319/2.1=79, 2.1/1753=77, ~3949=51, ~1744=50...(12) Violated in 0 structures by 0.00 A. Peak 1755 from c13no.peaks (2.27, 0.98, 21.81 ppm; 2.90 A): 2 out of 5 assignments used, quality = 1.00: HB VAL 119 + QG2 VAL 119 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 PRO 58 + QG2 VAL 119 OK 95 100 100 96 1.9-2.8 2.3/1760=33, 2.3/2140=33, 2.3/2131=32, 2.3/1758=25...(16) QG GLU 54 - QG2 VAL 119 far 0 100 0 - 3.2-5.4 HG2 PRO 97 - QG2 VAL 119 far 0 87 0 - 4.5-7.6 HG3 GLU 114 - QG2 VAL 119 far 0 100 0 - 8.3-10.7 Violated in 0 structures by 0.00 A. Peak 1756 from c13no.peaks (3.34, 0.98, 21.81 ppm; 3.99 A): 1 out of 1 assignment used, quality = 0.83: QD ARG 123 + QG2 VAL 119 OK 83 85 100 98 2.2-3.9 4025=84, 4027/1761=42, 4040/238=30, 4042/806=29...(8) Violated in 0 structures by 0.00 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 2.4-3.2 3.2=100 Violated in 3 structures by 0.00 A. Peak 1758 from c13no.peaks (3.83, 0.98, 21.81 ppm; 4.56 A increased from 3.84 A): 1 out of 7 assignments used, quality = 0.91: HD3 PRO 58 + QG2 VAL 119 OK 91 93 98 100 4.2-4.6 1.8/1760=89, 2156=84, 3.0/2140=72, 3.0/2131=71...(10) HA GLU 54 - QG2 VAL 119 far 12 100 13 - 4.4-5.9 HD2 PRO 97 - QG2 VAL 119 far 2 97 3 - 4.6-7.1 HD2 PRO 126 - QG2 VAL 119 far 0 99 0 - 7.9-12.3 QA GLY 128 - QG2 VAL 119 far 0 98 0 - 8.4-15.5 HD3 PRO 98 - QG2 VAL 119 far 0 99 0 - 8.9-11.6 HD3 PRO 112 - QG2 VAL 119 far 0 76 0 - 9.6-11.5 Violated in 2 structures by 0.01 A. Peak 1759 from c13no.peaks (3.91, 0.98, 21.81 ppm; 4.00 A): 1 out of 4 assignments used, quality = 0.90: HA ALA 116 + QG2 VAL 119 OK 90 93 98 99 1.8-3.8 3959/2.1=68, 3960/2.1=60, 624/806=45, 117/181=41...(10) HA ALA 115 - QG2 VAL 119 far 0 68 0 - 4.3-6.3 HD2 PRO 98 - QG2 VAL 119 far 0 95 0 - 8.0-11.0 HA LEU 89 - QG2 VAL 119 far 0 71 0 - 8.2-10.0 Violated in 1 structures by 0.01 A. Peak 1760 from c13no.peaks (4.08, 0.98, 21.81 ppm; 4.07 A): 1 out of 4 assignments used, quality = 0.99: HD2 PRO 58 + QG2 VAL 119 OK 99 99 100 100 3.0-3.6 2145=70, 1.8/1758=63, 3.0/2140=60, 3.0/2131=59...(10) HA LEU 96 - QG2 VAL 119 far 0 85 0 - 5.0-6.8 HA TYR 52 - QG2 VAL 119 far 0 90 0 - 5.9-7.2 HA GLU 114 - QG2 VAL 119 far 0 100 0 - 6.3-8.7 Violated in 0 structures by 0.00 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 89 100 100 3.1-3.3 2.9/806=66, 4027/4025=52, 3.0/1491=44, 3.0/1488=42...(12) HA GLU 125 - QG2 VAL 119 far 0 98 0 - 8.3-11.3 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 2 assignments used, quality = 0.81: HB THR 56 + QG2 THR 56 OK 81 81 100 100 2.1-2.1 2.1=100 HA ALA 61 - QG2 THR 56 far 0 100 0 - 3.0-4.2 Violated in 0 structures by 0.00 A. Peak 1764 from c13no.peaks (3.84, 1.28, 22.46 ppm; 5.06 A): 1 out of 5 assignments used, quality = 1.00: HA GLU 54 + QG2 THR 56 OK 100 100 100 100 4.2-4.4 821/827=73, 2183/236=62, 813/818=61, 3.6/812=58...(13) HD3 PRO 58 - QG2 THR 56 far 0 81 0 - 5.4-5.5 QA GLY 128 - QG2 THR 56 far 0 100 0 - 6.2-19.5 HD2 PRO 97 - QG2 THR 56 far 0 87 0 - 8.4-9.1 HD2 PRO 126 - QG2 THR 56 far 0 93 0 - 9.1-17.4 Violated in 0 structures by 0.00 A. Peak 1765 from c13no.peaks (2.38, 1.28, 22.46 ppm; 3.72 A): 1 out of 3 assignments used, quality = 0.81: HG3 GLU 60 + QG2 THR 56 OK 81 81 100 100 1.9-2.3 2229=72, 1.8/2231=68, 3.0/1767=60, 2105/2.1=52...(16) HB2 PRO 58 - QG2 THR 56 far 0 87 0 - 6.5-6.7 HG2 GLU 67 - QG2 THR 56 far 0 100 0 - 9.5-10.5 Violated in 0 structures by 0.00 A. Peak 1766 from c13no.peaks (2.15, 1.28, 22.46 ppm; 3.54 A): 2 out of 5 assignments used, quality = 1.00: QG GLU 53 + QG2 THR 56 OK 99 100 100 100 1.9-2.4 2078=71, 2103/2.1=56, 2.5/2081=45, 2.5/2082=40...(13) HB2 GLU 60 + QG2 THR 56 OK 76 76 100 100 1.9-2.0 1.8/1767=73, 2236=56, 3.0/1765=51, 3.0/2231=47...(14) HB3 GLN 64 - QG2 THR 56 far 0 99 0 - 6.1-7.0 QB GLU 67 - QG2 THR 56 far 0 65 0 - 9.0-10.0 HB2 LEU 68 - QG2 THR 56 far 0 93 0 - 9.7-12.2 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 5 assignments used, quality = 0.98: HB3 GLU 60 + QG2 THR 56 OK 98 98 100 100 1.9-3.5 2233=72, 1.8/2236=61, 3.0/1765=50, 3.0/2231=46...(14) HB2 GLU 53 - QG2 THR 56 far 0 78 0 - 3.7-4.5 QB GLU 54 - QG2 THR 56 far 0 78 0 - 5.4-5.6 HB3 PRO 126 - QG2 THR 56 far 0 93 0 - 7.3-18.0 QB ARG 123 - QG2 THR 56 far 0 78 0 - 8.0-8.8 Violated in 3 structures by 0.00 A. Peak 1768 from c13no.peaks (1.92, 1.28, 22.46 ppm; 3.60 A): 1 out of 2 assignments used, quality = 0.69: QB ALA 61 + QG2 THR 56 OK 69 76 93 99 2.7-3.7 1600=71, 2.9/894=49, 244/248=32, 1607/2078=29...(12) HB3 GLU 125 - QG2 THR 56 far 0 85 0 - 8.0-16.1 Violated in 1 structures by 0.02 A. Peak 1769 from c13no.peaks (6.54, 1.28, 22.46 ppm; 5.06 A increased from 4.77 A): 1 out of 1 assignment used, quality = 1.00: QE TYR 52 + QG2 THR 56 OK 100 100 100 100 3.9-4.9 236=100, 2.2/248=77, 2183/1764=60, 400/827=57...(17) Violated in 0 structures by 0.00 A. Peak 1770 from c13no.peaks (6.86, 1.28, 22.46 ppm; 4.65 A increased from 4.38 A): 1 out of 2 assignments used, quality = 0.99: HE22 GLN 64 + QG2 THR 56 OK 99 99 100 100 4.1-4.6 928=93, 1.7/919=83, 923/1765=68 HZ PHE 92 - QG2 THR 56 far 0 65 0 - 6.7-7.5 Violated in 0 structures by 0.00 A. Peak 1771 from c13no.peaks (7.34, 1.28, 22.46 ppm; 5.11 A): 0 out of 0 assignments used, quality = 0.00: Peak 1772 from c13no.peaks (7.67, 1.28, 22.46 ppm; 4.60 A increased from 3.68 A): 1 out of 1 assignment used, quality = 0.75: HE21 GLN 64 + QG2 THR 56 OK 75 76 100 99 3.8-4.5 1.7/1770=78, 919=76, 914/1765=53, 916/1767=38 Violated in 0 structures by 0.00 A. Peak 1773 from c13no.peaks (7.75, 1.28, 22.46 ppm; 3.68 A): 1 out of 3 assignments used, quality = 0.60: H THR 56 + QG2 THR 56 OK 60 60 100 100 2.1-2.4 4.0=78, 3.0/704=65, 2119/2.1=61, ~110=35...(12) H ALA 63 - QG2 THR 56 far 0 89 0 - 6.0-6.6 H HIS 51 - QG2 THR 56 far 0 83 0 - 6.7-7.2 Violated in 0 structures by 0.00 A. Peak 1774 from c13no.peaks (8.14, 1.28, 22.46 ppm; 5.50 A increased from 5.06 A): 1 out of 3 assignments used, quality = 0.70: H LEU 62 + QG2 THR 56 OK 70 90 78 100 5.0-5.8 3.6/1768=90, 173/894=83, 175/1776=60, 7.8/1767=34...(8) HE1 HIS 51 - QG2 THR 56 far 2 78 3 - 5.6-6.3 H GLN 64 - QG2 THR 56 far 0 99 0 - 5.7-6.4 Violated in 10 structures by 0.06 A. Peak 1775 from c13no.peaks (8.44, 1.28, 22.46 ppm; 4.76 A): 1 out of 2 assignments used, quality = 0.94: H GLU 53 + QG2 THR 56 OK 94 95 100 99 3.1-3.4 2093/2078=64, 3.9/2081=60, 3.9/2082=56, 61/248=46...(10) H GLU 54 - QG2 THR 56 far 7 100 8 - 4.7-5.1 Violated in 0 structures by 0.00 A. Peak 1776 from c13no.peaks (8.59, 1.28, 22.46 ppm; 4.48 A): 1 out of 1 assignment used, quality = 0.99: H GLU 60 + QG2 THR 56 OK 99 99 100 100 3.7-4.1 865=96, 862/1767=77, 2250/2236=66, 172/894=66...(10) Violated in 0 structures by 0.00 A. Peak 1777 from c13no.peaks (0.28, -0.65, 21.81 ppm; 3.02 A): 1 out of 4 assignments used, quality = 0.99: QD1 LEU 73 + QD2 LEU 73 OK 99 99 100 100 1.9-2.0 2.1=100 ?HB3 LEU 73 - QD2 LEU 73 poor 19 39 100 50 2.9-3.1 1635/1782=16, 1915/2.1=12, 237/1783=9, 755/106=7...(9) HB3 ARG 44 - QD2 LEU 73 far 0 96 0 - 6.0-7.8 QD2 LEU 62 - QD2 LEU 73 far 0 100 0 - 9.1-9.7 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 2.9-3.1 1919/2.1=91, 1894=78, 1896/2.1=74, 1911/3.1=67...(12) QD2 LEU 87 + QD2 LEU 73 OK 78 87 90 100 2.9-3.5 3134=73, 2.1/3133=57, 3110/2.1=51, ~3115=40...(14) QD2 LEU 68 - QD2 LEU 73 far 0 91 0 - 8.7-9.5 HG LEU 65 - QD2 LEU 73 far 0 99 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 1781 from c13no.peaks (1.30, -0.65, 21.81 ppm; 3.78 A): 1 out of 2 assignments used, quality = 0.27: ?HB3 LEU 73 + QD2 LEU 73 OK 27 87 100 31 2.9-3.1 998/1001=11, 853/2.1=9, 3169/3067=8, 1920/2.1=5 HG3 GLN 91 - QD2 LEU 73 far 0 77 0 - 8.7-10.4 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 = 0.99: QE MET 83 + QD2 LEU 73 OK 99 100 100 100 2.2-3.0 2937=71, 1635/2.1=54, 1912/2.1=37, 1897/3.1=31...(20) HB2 LEU 86 - QD2 LEU 73 far 0 98 0 - 4.6-5.5 QB LEU 84 - QD2 LEU 73 far 0 87 0 - 5.2-5.7 HG2 ARG 78 - QD2 LEU 73 far 0 99 0 - 6.2-7.8 HB3 ARG 74 - QD2 LEU 73 far 0 70 0 - 6.5-7.2 HG2 ARG 70 - QD2 LEU 73 far 0 62 0 - 6.6-7.9 QB ARG 48 - QD2 LEU 73 far 0 96 0 - 8.4-9.6 HB3 GLU 41 - QD2 LEU 73 far 0 75 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 1783 from c13no.peaks (3.23, -0.65, 21.81 ppm; 3.36 A): 1 out of 2 assignments used, quality = 1.00: HA LEU 73 + QD2 LEU 73 OK 100 100 100 100 2.7-3.1 238=92, 1922/2.1=50, 3.0/1781=46, 3.0/106=39...(31) HD2 ARG 70 - QD2 LEU 73 far 0 99 0 - 6.5-8.8 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 3.7-4.2 2973=91, 2972/2.1=53, 3.0/2964=53, 3.0/2970=47...(17) HD3 PRO 40 - QD2 LEU 73 far 0 79 0 - 9.9-10.7 Violated in 3 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 - 6.5-6.9 HA GLU 76 + QD2 LEU 73 far 0 93 0 - 8.6-9.1 HA GLU 67 + QD2 LEU 73 far 0 99 0 - 8.9-9.8 Violated in 20 structures by 1.18 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 - 5.2-5.5 HD1 TRP 72 + QD2 LEU 73 far 0 96 0 - 5.4-6.0 HZ PHE 47 + QD2 LEU 73 far 0 92 0 - 6.3-7.0 Violated in 20 structures by 0.71 A. Peak 1787 from c13no.peaks (7.37, -0.65, 21.81 ppm; 4.35 A): 2 out of 5 assignments used, quality = 1.00: HZ2 TRP 72 + QD2 LEU 73 OK 99 99 100 100 3.1-4.0 198=99, 2.5/207=74, 1935/2.1=60, 192/3134=55...(13) HH2 TRP 72 + QD2 LEU 73 OK 64 64 100 100 3.1-4.0 2.5/198=71, 207=65, 2.4/218=65, 204/3134=47...(16) QE PHE 47 - QD2 LEU 73 far 0 100 0 - 5.6-6.4 H TRP 72 - QD2 LEU 73 far 0 70 0 - 5.7-6.2 H GLU 67 - QD2 LEU 73 far 0 87 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 1788 from c13no.peaks (7.57, -0.65, 21.81 ppm; 4.75 A): 1 out of 1 assignment used, quality = 1.00: H LEU 87 + QD2 LEU 73 OK 100 100 100 100 4.4-4.7 1102=100, 1104/3133=74, 1103/2.1=74, 1106/3134=74...(7) 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 4.0-4.2 106=99, 1928/2.1=89, 3.0/1783=82, 1936/2.1=79...(24) H ARG 78 - QD2 LEU 73 far 0 59 0 - 6.5-7.0 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 4.5-4.8 1001=100, 997/3.1=93, 3.6/1783=87, 996/1782=87...(13) H ARG 48 - QD2 LEU 73 far 0 87 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 1791 from c13no.peaks (10.33, -0.65, 21.81 ppm; 5.10 A): 1 out of 1 assignment used, quality = 0.98: HE1 TRP 72 + QD2 LEU 73 OK 98 98 100 100 4.3-5.0 262=99, 2.8/198=84, 5.0/207=58, ~1935=50...(9) Violated in 0 structures by 0.00 A. Peak 1792 from c13no.peaks (7.88, 1.44, 18.36 ppm; 2.70 A): 2 out of 4 assignments used, quality = 0.96: H ALA 42 + QB ALA 42 OK 93 100 100 93 2.0-2.2 700=87, 4.7/698=15, 4.6/727=14, 701/5.6=11...(6) H ALA 43 + QB ALA 42 OK 43 78 78 70 2.3-2.9 3.6=43, 4.7/700=18, 1654/4.6=15, 129/5.0=9...(6) HE21 GLN 71 - QB ALA 42 far 0 89 0 - 6.8-9.4 H VAL 119 - QB ALA 102 far 0 43 0 - 9.6-10.7 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 = 0.61: H GLN 101 + QB ALA 102 OK 61 61 100 100 4.4-4.5 457/2.9=79, 5.8=48, 469/3448=47, 3531/5.8=38...(14) H LEU 68 - QB ALA 42 far 0 100 0 - 9.5-11.0 H GLY 127 - QB ALA 102 far 0 52 0 - 9.7-20.9 Violated in 1 structures by 0.00 A. Peak 1794 from c13no.peaks (7.37, 1.45, 18.62 ppm; 3.23 A): 1 out of 4 assignments used, quality = 0.97: H ARG 103 + QB ALA 102 OK 97 97 100 100 2.6-2.8 242=97, 230/2.9=52, 3.0/3558=41, 495/1218=20...(15) H ILE 100 - QB ALA 102 far 0 100 0 - 4.6-5.0 H TRP 72 - QB ALA 42 far 0 47 0 - 7.1-8.4 HZ2 TRP 72 - QB ALA 42 far 0 67 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 1795 from c13no.peaks (8.09, 1.45, 18.62 ppm; 2.95 A): 1 out of 3 assignments used, quality = 0.99: H ALA 102 + QB ALA 102 OK 99 99 100 100 2.0-2.2 2.9=100 H LEU 45 - QB ALA 42 far 0 47 0 - 4.7-5.0 H GLY 106 - QB ALA 102 far 0 76 0 - 5.1-5.4 Violated in 0 structures by 0.00 A. Peak 1796 from c13no.peaks (2.38, 1.45, 18.62 ppm; 5.25 A increased from 4.20 A): 2 out of 4 assignments used, quality = 0.95: QG GLN 105 + QB ALA 102 OK 78 78 100 100 3.9-5.2 1588/2.1=95, ~1587=79, 2.3/1223=63, ~496=60...(8) HB2 PRO 98 + QB ALA 102 OK 75 81 100 93 4.7-5.1 2.3/3448=83, ~3437=52, 8.9/1793=9 HG2 GLN 101 - QB ALA 102 far 0 100 0 - 6.1-6.3 HG2 GLU 67 - QB ALA 42 far 0 66 0 - 9.4-12.4 Violated in 0 structures by 0.00 A. Peak 1797 from c13no.peaks (3.25, 1.44, 18.36 ppm; 4.40 A): 1 out of 7 assignments used, quality = 0.79: QD ARG 46 + QB ALA 42 OK 79 99 100 80 2.9-4.3 694/3.6=42, 1580/2.1=34, 1580/4.9=22, 712/5.9=20 QD ARG 103 - QB ALA 102 far 0 66 0 - 5.0-5.6 HD3 PRO 97 - QB ALA 102 far 0 61 0 - 7.4-7.6 HB2 PHE 47 - QB ALA 42 far 0 68 0 - 7.6-8.4 HD2 ARG 108 - QB ALA 102 far 0 42 0 - 8.3-9.9 HD2 ARG 70 - QB ALA 42 far 0 85 0 - 9.3-12.0 HA LEU 73 - QB ALA 42 far 0 96 0 - 10.0-10.6 Violated in 0 structures by 0.00 A. Peak 1799 from c13no.peaks (1.53, 2.61, 42.84 ppm; 4.99 A): 1 out of 3 assignments used, quality = 0.63: HB2 ARG 44 + HD3 ARG 44 OK 63 63 100 100 2.1-3.5 3.9=100 HB3 LEU 68 - HD3 ARG 44 far 0 92 0 - 7.7-11.3 Violated in 0 structures by 0.00 A. Peak 1800 from c13no.peaks (0.62, 2.61, 42.84 ppm; 4.87 A): 1 out of 3 assignments used, quality = 0.95: HG2 ARG 44 + HD3 ARG 44 OK 95 95 100 100 2.3-3.0 3.0=100 QD2 LEU 65 - HD3 ARG 44 far 0 85 0 - 7.9-10.7 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 2.0-3.8 3.9=100 QD1 LEU 73 - HD3 ARG 44 far 0 100 0 - 5.4-7.5 Violated in 0 structures by 0.00 A. Peak 1802 from c13no.peaks (-0.75, 2.61, 42.84 ppm; 4.90 A): 1 out of 1 assignment used, quality = 1.00: HG3 ARG 44 + HD3 ARG 44 OK 100 100 100 100 2.2-2.8 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 - 7.2-10.9 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 - 7.1-10.5 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 2.3-4.0 3.9=100 HB3 LEU 68 - HD2 ARG 44 far 0 96 0 - 8.4-11.6 Violated in 0 structures by 0.00 A. Peak 1806 from c13no.peaks (0.30, 1.50, 29.57 ppm; 4.70 A): 1 out of 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 - 6.0-7.9 Violated in 0 structures by 0.00 A. Peak 1807 from c13no.peaks (2.74, 1.50, 29.57 ppm; 5.00 A): 2 out of 3 assignments used, quality = 1.00: HA ARG 44 + HB2 ARG 44 OK 100 100 100 100 2.5-3.0 3.0=100 HB3 TRP 72 + HB2 ARG 44 OK 57 68 90 92 3.6-5.2 1629/5.8=47, 5.2/256=36, 2643/4.0=34, 695/7.0=31...(7) QB PRO 40 - HB2 ARG 44 poor 20 100 20 - 4.8-6.1 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 2 assignments used, quality = 0.98: HD2 ARG 44 + HB2 ARG 44 OK 98 98 100 100 2.3-4.0 3.9=100 QD ARG 74 - HB2 ARG 44 far 0 100 0 - 8.1-10.2 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 2.1-3.1 1.8/1810=88, 4.0/1846=54, 743/745=48, 4.4/1843=33...(9) Violated in 0 structures by 0.00 A. Peak 1810 from c13no.peaks (3.28, 2.73, 60.63 ppm; 4.70 A): 1 out of 3 assignments used, quality = 0.96: HB2 PHE 47 + HA ARG 44 OK 96 99 100 97 2.6-4.2 1.8/1809=71, 674/1846=49, 742/745=44, 4.4/1843=29...(8) QD ARG 46 - HA ARG 44 far 0 71 0 - 5.6-6.6 HB2 PHE 50 - HA ARG 44 far 0 83 0 - 8.0-9.4 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 - 7.2-9.4 Violated in 0 structures by 0.00 A. Peak 1812 from c13no.peaks (2.74, 0.29, 29.57 ppm; 4.88 A): 3 out of 3 assignments used, quality = 1.00: HA ARG 44 + HB3 ARG 44 OK 100 100 100 100 2.3-2.7 3.0=100 QB PRO 40 + HB3 ARG 44 OK 73 100 95 77 3.9-5.2 1567/226=56, 251/261=47 HB3 TRP 72 + HB3 ARG 44 OK 67 68 100 99 2.1-3.6 3.8/226=66, 1629/1825=55, 5.2/261=44, 2643/4.0=32...(10) 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 2.0-3.8 3.9=100 HB2 CYS 69 - HB3 ARG 44 far 0 92 0 - 5.8-9.0 Violated in 0 structures by 0.00 A. Peak 1815 from c13no.peaks (-0.76, 0.29, 29.57 ppm; 5.46 A): 1 out of 1 assignment used, quality = 1.00: HG3 ARG 44 + HB3 ARG 44 OK 100 100 100 100 2.2-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 1816 from c13no.peaks (0.60, 3.18, 42.84 ppm; 5.01 A): 1 out of 3 assignments used, quality = 1.00: HG2 ARG 44 + HD2 ARG 44 OK 100 100 100 100 2.2-3.0 3.0=100 QD2 LEU 65 - HD2 ARG 44 far 0 99 0 - 8.5-10.1 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 3 assignments used, quality = 0.00: HB2 LEU 45 + HD2 ARG 44 far 2 97 3 - 3.5-8.5 QE MET 83 + HD2 ARG 44 far 0 63 0 - 8.7-11.4 Violated in 20 structures by 2.27 A. Peak 1819 from c13no.peaks (1.98, 3.18, 42.84 ppm; 4.44 A): 0 out of 0 assignments used, quality = 0.00: 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 2.2-2.9 2.9=100 QD1 LEU 73 - HG3 ARG 44 poor 15 73 45 45 4.7-6.2 195/199=37, 7.0/1827=11 Violated in 0 structures by 0.00 A. Peak 1822 from c13no.peaks (0.61, -0.75, 26.01 ppm; 4.44 A): 1 out of 3 assignments used, quality = 0.99: HG2 ARG 44 + HG3 ARG 44 OK 99 99 100 100 1.8-1.8 1.8=100 QD2 LEU 65 - HG3 ARG 44 far 0 95 0 - 7.3-8.8 Violated in 0 structures by 0.00 A. Peak 1823 from c13no.peaks (1.50, -0.75, 26.01 ppm; 5.23 A): 1 out of 3 assignments used, quality = 1.00: HB2 ARG 44 + HG3 ARG 44 OK 100 100 100 100 2.7-3.0 2.9=100 HB3 LEU 68 - HG3 ARG 44 far 0 89 0 - 7.0-9.2 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): 0 out of 5 assignments used, quality = 0.00: QB ALA 43 - HG3 ARG 44 poor 19 85 23 - 4.6-6.0 HG LEU 45 - HG3 ARG 44 far 4 71 5 - 5.3-7.5 QG ARG 48 - HG3 ARG 44 lone 2 63 60 4 3.0-7.0 748/6.9=4 QG ARG 74 - HG3 ARG 44 far 0 100 0 - 7.5-10.4 Violated in 0 structures by 0.00 A. Peak 1825 from c13no.peaks (1.60, 0.29, 29.57 ppm; 5.01 A): 1 out of 5 assignments used, quality = 0.97: QB ALA 43 + HB3 ARG 44 OK 97 99 100 98 4.0-4.3 716/4.0=78, 5.8=65, 1654/7.0=36, 1653/7.9=23...(7) HG LEU 45 - HB3 ARG 44 far 7 95 8 - 5.0-6.8 QG ARG 48 - HB3 ARG 44 far 2 90 3 - 5.0-8.4 QG ARG 74 - HB3 ARG 44 far 0 90 0 - 6.8-9.1 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 3 assignments used, quality = 0.99: HD3 ARG 44 + HG3 ARG 44 OK 99 99 100 100 2.2-2.8 3.0=100 HB2 CYS 69 - HG3 ARG 44 far 0 92 0 - 5.7-8.0 HB3 PHE 50 - HG3 ARG 44 far 0 100 0 - 9.6-11.4 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 2.2-3.0 3.9=100 HB3 TRP 72 + HG3 ARG 44 OK 44 68 70 92 3.4-5.4 1629/6.2=40, 5.2/263=39, 6.5/199=33, 2643/4.8=28...(8) QB PRO 40 - HG3 ARG 44 far 5 100 5 - 4.4-7.1 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 2 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 - 8.1-10.5 Violated in 0 structures by 0.00 A. Peak 1829 from c13no.peaks (-0.75, 0.60, 26.01 ppm; 4.64 A): 1 out of 1 assignment used, quality = 1.00: HG3 ARG 44 + HG2 ARG 44 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1830 from c13no.peaks (2.74, 0.60, 26.01 ppm; 4.81 A): 1 out of 3 assignments used, quality = 1.00: HA ARG 44 + HG2 ARG 44 OK 100 100 100 100 2.6-3.6 3.9=100 HB3 TRP 72 - HG2 ARG 44 far 9 68 13 - 3.5-6.3 QB PRO 40 - HG2 ARG 44 far 5 100 5 - 4.2-7.5 Violated in 0 structures by 0.00 A. Peak 1831 from c13no.peaks (2.61, 0.60, 26.01 ppm; 4.10 A): 1 out of 3 assignments used, quality = 1.00: HD3 ARG 44 + HG2 ARG 44 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 CYS 69 - HG2 ARG 44 far 0 98 0 - 6.7-9.7 HB3 PHE 50 - HG2 ARG 44 far 0 100 0 - 9.5-12.3 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 = 0.66: HD1 TRP 72 + HD3 ARG 44 OK 66 68 98 100 3.1-5.6 2.6/1836=76, 648/2.9=64, 5.0/186=61, 226/3.9=54...(8) HZ PHE 47 - HD3 ARG 44 far 0 76 0 - 7.0-10.1 Violated in 3 structures by 0.01 A. Peak 1833 from c13no.peaks (7.38, 2.61, 42.84 ppm; 4.89 A): 2 out of 3 assignments used, quality = 0.92: HZ2 TRP 72 + HD3 ARG 44 OK 87 87 100 100 2.5-4.6 186=87, 2.5/200=84, 185/1.8=63, 199/3.0=62...(10) HH2 TRP 72 + HD3 ARG 44 OK 41 92 45 100 3.3-5.8 200=92, 184/1.8=83, 2.5/186=79, ~185=50...(8) QE PHE 47 - HD3 ARG 44 far 0 93 0 - 5.0-7.7 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 = 0.66: H ARG 44 + HD3 ARG 44 OK 66 71 93 100 4.4-5.3 2.9/1149=83, 715/3.9=81, 6.1=67, 708/3.9=56...(12) 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 2.5-4.4 2.8/186=85, 253=76, 2.6/1832=72, 261/3.9=67...(11) Violated in 0 structures by 0.00 A. Peak 1837 from c13no.peaks (7.25, 3.18, 42.84 ppm; 5.50 A): 0 out of 1 assignment used, quality = 0.00: QD PHE 47 - HD2 ARG 44 lone 1 99 95 1 4.5-5.6 Violated in 13 structures by 0.03 A. Peak 1838 from c13no.peaks (7.38, 3.18, 42.84 ppm; 5.11 A): 2 out of 3 assignments used, quality = 0.94: HZ2 TRP 72 + HD2 ARG 44 OK 80 87 93 100 2.6-5.3 186/1.8=80, 2.5/184=70, 185=68, ~200=66...(10) HH2 TRP 72 + HD2 ARG 44 OK 69 92 75 100 3.2-5.6 200/1.8=88, 184=74, ~186=62, 2.5/185=59...(6) QE PHE 47 - HD2 ARG 44 far 0 93 0 - 5.6-6.9 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 2.7-2.9 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 2.3-2.8 4.6=100 Violated in 0 structures by 0.00 A. Peak 1841 from c13no.peaks (8.43, 1.50, 29.57 ppm; 4.74 A): 1 out of 1 assignment used, quality = 0.99: H ARG 44 + HB2 ARG 44 OK 99 99 100 100 2.3-3.0 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 = 0.76: HD1 TRP 72 + HA ARG 44 OK 76 87 88 100 4.9-5.6 226/3.0=78, 54/2.9=66, 1832/1149=54, ~261=52...(8) HZ PHE 47 - HA ARG 44 far 0 92 0 - 6.6-7.8 Violated in 7 structures by 0.01 A. Peak 1843 from c13no.peaks (7.36, 2.73, 60.63 ppm; 5.50 A increased from 5.23 A): 2 out of 4 assignments used, quality = 0.71: QE PHE 47 + HA ARG 44 OK 61 97 65 96 4.8-6.0 4.4/1810=66, 4.4/1809=62, 6.5/1846=40, 6.7/745=36 H TRP 72 + HA ARG 44 OK 27 95 33 86 5.0-6.2 1652/4.5=72, 5.9/1842=44, 229/230=12 HZ2 TRP 72 - HA ARG 44 far 0 99 0 - 5.8-6.5 H GLU 67 - HA ARG 44 far 0 60 0 - 9.6-10.9 Violated in 0 structures by 0.00 A. Peak 1844 from c13no.peaks (8.12, 2.73, 60.63 ppm; 5.07 A): 1 out of 1 assignment used, quality = 0.93: H LEU 45 + HA ARG 44 OK 93 93 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 1845 from c13no.peaks (8.44, 2.73, 60.63 ppm; 4.51 A): 1 out of 1 assignment used, quality = 0.89: H ARG 44 + HA ARG 44 OK 89 89 100 100 2.8-2.8 2.9=100 Violated in 0 structures by 0.00 A. Peak 1846 from c13no.peaks (7.65, 2.73, 60.63 ppm; 5.32 A): 1 out of 1 assignment used, quality = 1.00: H PHE 47 + HA ARG 44 OK 100 100 100 100 3.1-3.8 676=76, 674/1810=71, 397/663=69, 4.0/1809=63...(10) 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 4.1-4.9 663=99, 126/3.6=92, 127/2.9=83, 397/1846=64...(17) 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 3.3-4.0 4.6=100 Violated in 0 structures by 0.00 A. Peak 1849 from c13no.peaks (8.43, 0.29, 29.57 ppm; 4.92 A): 1 out of 1 assignment used, quality = 1.00: H ARG 44 + HB3 ARG 44 OK 100 100 100 100 2.1-2.8 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 = 0.97: H LEU 45 + HG2 ARG 44 OK 97 100 98 100 2.0-5.2 5.0=100 Violated in 2 structures by 0.01 A. Peak 1852 from c13no.peaks (6.92, 3.78, 58.45 ppm; 4.76 A): 1 out of 5 assignments used, quality = 1.00: QD PHE 92 + HA LEU 62 OK 100 100 100 100 3.5-4.2 147/147=75, 186/3.0=68, 2395/2368=63, 144/4.6=62...(9) H PHE 50 - HA LEU 45 far 0 52 0 - 6.4-7.3 HZ PHE 92 - HA LEU 62 far 0 63 0 - 6.9-7.8 HE22 GLN 59 - HA LEU 62 far 0 99 0 - 7.9-9.4 H PHE 50 - HA LEU 62 far 0 71 0 - 9.2-10.6 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 96 96 100 100 4.7-5.1 234/3.0=85, 291/3.6=78, 315/3.0=74, 6.3=64...(12) HZ2 TRP 72 + HA LEU 73 OK 96 99 100 96 4.8-5.5 198/1783=84, 1935/4.3=62, 195/4.0=43 QE PHE 47 - HA LEU 73 far 0 97 0 - 7.8-9.0 Violated in 0 structures by 0.00 A. Peak 1854 from c13no.peaks (7.99, 3.23, 57.48 ppm; 4.26 A): 1 out of 1 assignment used, quality = 1.00: H LEU 73 + HA LEU 73 OK 100 100 100 100 2.7-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1855 from c13no.peaks (8.36, 3.23, 57.48 ppm; 4.93 A): 1 out of 1 assignment used, quality = 0.99: H ARG 74 + HA LEU 73 OK 99 99 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 1856 from c13no.peaks (7.86, 4.19, 57.59 ppm; 3.65 A): 1 out of 2 assignments used, quality = 0.73: H LEU 118 + HA LEU 118 OK 73 73 100 100 2.8-2.8 2.9=100 H GLU 114 - HA LEU 118 far 0 63 0 - 9.1-9.5 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 = 0.76: H GLY 121 + HA LEU 118 OK 76 78 100 97 3.2-3.4 619=77, 3909/3.0=42, 3907/3.0=36, 1320/4.6=25...(9) H GLY 128 - HA LEU 118 far 0 100 0 - 6.9-18.6 H ALA 115 - HA LEU 118 far 0 100 0 - 7.7-8.0 H VAL 104 - HA LEU 118 far 0 78 0 - 7.8-8.6 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 = 0.99: HE22 GLN 91 + HA GLN 91 OK 99 100 100 99 2.2-4.1 1.7/1859=87, 5.7=85, 446/1860=52, 7.0/427=21 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 2 assignments used, quality = 0.77: HE21 GLN 91 + HA GLN 91 OK 77 81 100 96 2.2-4.3 1.7/1858=75, 5.7=73, 447/1860=19, 7.0/427=19 HE22 GLN 101 - HA GLN 91 far 0 83 0 - 7.6-8.6 Violated in 0 structures by 0.00 A. Peak 1860 from c13no.peaks (7.62, 3.97, 57.62 ppm; 5.16 A): 1 out of 2 assignments used, quality = 1.00: H ALA 95 + HA GLN 91 OK 100 100 100 100 3.9-4.4 431/435=83, 3.6/3220=79, 426/3.6=64, 449/5.4=56...(8) HE21 GLN 101 - HA GLN 91 far 0 100 0 - 7.9-9.1 Violated in 0 structures by 0.00 A. Peak 1861 from c13no.peaks (7.78, 3.97, 57.62 ppm; 4.24 A): 1 out of 2 assignments used, quality = 1.00: H GLY 94 + HA GLN 91 OK 100 100 100 100 3.4-3.9 435=98, 3.0/3220=66, 430/3.6=48, 431/1860=44...(9) H GLU 90 - HA GLN 91 far 0 63 0 - 5.1-5.3 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 1 assignment used, quality = 0.93: H GLN 91 + HA GLN 91 OK 93 93 100 100 2.8-2.9 3.0=100 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 1 assignment used, quality = 0.92: H LEU 93 + HA GLN 91 OK 92 92 100 100 4.6-5.0 421/3.6=78, 438/435=75, 439/1860=51, 5.9/3220=50...(10) 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 2 assignments used, quality = 1.00: H LEU 96 + HA LEU 93 OK 99 100 100 99 3.1-4.3 1188/3332=65, 1185/3330=60, 432/3.6=57, 3.6/3274=47...(8) QD PHE 92 + HA LEU 93 OK 93 93 100 100 2.7-3.6 3289/881=68, 440/3.0=66, 148/3332=63, 3296/877=47...(12) Violated in 0 structures by 0.00 A. Peak 1865 from c13no.peaks (7.62, 3.75, 57.75 ppm; 5.14 A): 2 out of 2 assignments used, quality = 1.00: H ALA 95 + HA LEU 93 OK 100 100 100 100 3.5-4.1 431/3.6=89, 439/3.0=80, 2.9/3274=69, 449/5.4=56...(17) HE21 GLN 101 + HA LEU 93 OK 99 100 100 99 3.0-4.1 1199/2.9=72, 1201/3332=68, 1202/3260=46, 455=40...(7) 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 3 assignments used, quality = 0.96: H GLY 94 + HA LEU 93 OK 96 96 100 100 3.5-3.6 3.6=100 H GLU 90 - HA LEU 93 far 0 90 0 - 7.4-7.7 H ALA 117 - HA LEU 93 far 0 100 0 - 8.9-9.8 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 2.8-2.9 3.0=100 H LEU 62 - HA LEU 93 far 0 96 0 - 9.3-10.4 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 - 5.3-7.1 Violated in 20 structures by 2.28 A. Peak 1869 from c13no.peaks (7.56, 1.39, 42.19 ppm; 4.40 A): 1 out of 1 assignment used, quality = 0.93: H ARG 46 + HB3 LEU 45 OK 93 93 100 100 2.5-4.0 4.6=90, 665/1.8=84, 125/1870=63, 1952/1939=58...(14) Violated in 0 structures by 0.00 A. Peak 1870 from c13no.peaks (8.12, 1.39, 42.19 ppm; 3.86 A): 1 out of 1 assignment used, quality = 0.99: H LEU 45 + HB3 LEU 45 OK 99 99 100 100 2.3-3.6 4.0=87, 685/1.8=86, 686/3.0=61, 688/3.1=57...(12) Violated in 0 structures by 0.00 A. Peak 1871 from c13no.peaks (8.12, 1.76, 42.19 ppm; 3.37 A): 2 out of 4 assignments used, quality = 1.00: H LEU 62 + HB2 LEU 62 OK 99 99 100 100 2.2-2.5 883=99, 885/1.8=62, 176/899=48, 889/3.1=43...(16) H LEU 45 + HB2 LEU 45 OK 91 93 98 100 2.2-2.5 685=91, 687/1.8=57, 686/3.0=45, 688/3.1=41...(13) H GLN 64 - HB2 LEU 62 far 0 100 0 - 4.8-5.0 H LEU 93 - HB2 LEU 62 far 0 98 0 - 8.9-9.9 Violated in 0 structures by 0.00 A. Peak 1872 from c13no.peaks (7.56, 1.76, 42.19 ppm; 4.16 A): 1 out of 1 assignment used, quality = 0.93: H ARG 46 + HB2 LEU 45 OK 93 93 100 100 2.3-3.8 665=91, 667/1.8=71, 125/685=64, 1952/3.1=51...(14) Violated in 0 structures by 0.00 A. Peak 1873 from c13no.peaks (3.96, 1.31, 42.19 ppm; 5.02 A increased from 4.02 A): 1 out of 3 assignments used, quality = 1.00: HA GLN 59 + HB3 LEU 62 OK 100 100 100 100 4.0-5.0 2198/1.8=99, 2196/3.1=82, 877/3.8=73, 2291/3.0=71...(12) HA PRO 112 - HB3 LEU 62 far 0 76 0 - 5.7-7.2 HA LEU 89 - HB3 LEU 62 far 0 81 0 - 6.2-8.5 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 5 assignments used, quality = 1.00: HA GLN 59 + HB2 LEU 62 OK 100 100 100 100 2.5-3.4 2198=99, 2290/3.1=61, 877/883=59, 1873/1.8=51...(12) HA ARG 46 - HB2 LEU 45 far 2 73 3 - 4.0-5.6 HA PRO 112 - HB2 LEU 62 far 0 76 0 - 6.7-7.7 HA LEU 89 - HB2 LEU 62 far 0 81 0 - 7.4-9.2 QD PRO 38 - HB2 LEU 45 far 0 60 0 - 8.8-11.4 Violated in 0 structures by 0.00 A. Peak 1875 from c13no.peaks (4.03, 1.76, 42.19 ppm; 3.97 A): 0 out of 1 assignment used, quality = 0.00: HA ALA 43 + HB2 LEU 45 far 0 78 0 - 4.7-6.4 Violated in 20 structures by 1.55 A. Peak 1877 from c13no.peaks (8.13, 1.31, 42.19 ppm; 3.89 A): 1 out of 3 assignments used, quality = 0.96: H LEU 62 + HB3 LEU 62 OK 96 96 100 100 3.5-3.6 3.8=100 H GLN 64 - HB3 LEU 62 far 0 100 0 - 5.1-5.4 H LEU 93 - HB3 LEU 62 far 0 100 0 - 8.2-9.7 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 2 assignments used, quality = 0.97: H ALA 63 + HB2 LEU 62 OK 97 97 100 100 2.4-2.8 899=96, 901/1.8=86, 176/883=72, 905/3.1=52...(9) H ALA 117 - HB2 LEU 62 far 0 78 0 - 8.1-8.8 Violated in 0 structures by 0.00 A. Peak 1879 from c13no.peaks (3.49, 1.57, 42.42 ppm; 5.21 A increased from 4.63 A): 1 out of 1 assignment used, quality = 0.99: HA VAL 119 + HB3 LEU 122 OK 99 99 100 100 4.8-5.2 3945=98, 4006/4013=95, 1882/1.8=95, 4002/3.0=85...(7) Violated in 2 structures by 0.01 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 3.9-4.4 4.6=91, 1884/1.8=77, 593/1327=76, 1302/3.1=70...(17) H LEU 118 - HB3 LEU 122 far 0 93 0 - 8.0-8.6 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 3.9-4.4 4006/3.1=79, 4002/3.0=69, 616/1326=64, 3945/1.8=59...(6) Violated in 6 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 3.8-4.3 4.6=91, 593/1326=78, 1881/1.8=77, 1302/3.1=74...(18) H LEU 118 - HB2 LEU 122 far 0 83 0 - 6.2-7.1 Violated in 0 structures by 0.00 A. Peak 1885 from c13no.peaks (7.96, 1.85, 42.42 ppm; 5.18 A): 1 out of 3 assignments used, quality = 0.98: H GLY 121 + HB2 LEU 122 OK 98 98 100 100 4.6-5.1 1319=87, 617/3986=83, 1318/3.0=77, 1322/3.1=73...(10) H VAL 104 - HB2 LEU 122 far 0 98 0 - 6.3-7.2 H GLY 128 - HB2 LEU 122 far 0 89 0 - 6.7-18.4 Violated in 0 structures by 0.00 A. Peak 1886 from c13no.peaks (4.19, 1.33, 42.58 ppm; 4.51 A): 1 out of 3 assignments used, quality = 0.93: HA LEU 86 + HB3 LEU 89 OK 93 100 100 93 3.3-4.2 1888/1.8=71, 3088/1131=57, 408/1146=42, 6.6/1120=9 Violated in 0 structures by 0.00 A. Peak 1888 from c13no.peaks (4.20, 2.27, 42.58 ppm; 4.50 A): 1 out of 1 assignment used, quality = 0.89: HA LEU 86 + HB2 LEU 89 OK 89 97 100 91 3.2-4.3 1886/1.8=70, 3088/4.0=52, 408/1144=37 Violated in 0 structures by 0.00 A. Peak 1889 from c13no.peaks (7.76, 2.27, 42.58 ppm; 4.68 A): 1 out of 2 assignments used, quality = 0.90: H GLU 90 + HB2 LEU 89 OK 90 90 100 100 2.1-2.5 4.6=100 H GLY 94 - HB2 LEU 89 far 0 96 0 - 6.4-7.5 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 4 assignments used, quality = 0.97: H GLU 90 + HB3 LEU 89 OK 97 97 100 100 3.4-3.9 4.6=98, 1144/1.8=96, 412/1131=72, 1145/3.0=58...(12) H GLY 94 - HB3 LEU 89 far 0 87 0 - 7.4-8.2 H ALA 117 - HB3 LEU 89 far 0 100 0 - 9.8-11.4 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 2.9-3.1 2.1/1919=100, 2.1/1896=94, 3.1/1900=88, 1783/2649=81...(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 1.9-2.1 1919=100, 2.1/1896=91, 2.1/1894=89, 3.1/1900=85...(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 1 assignment used, quality = 1.00: HG LEU 73 +?HB3 LEU 73 OK 100 100 100 100 2.7-2.8 2.1/1919=99, 2.1/1894=89, 3.0/1900=87, 1936/753=74...(9) Violated in 0 structures by 0.00 A. Peak 1897 from c13no.peaks (1.77, 0.97, 42.84 ppm; 4.70 A): 1 out of 7 assignments used, quality = 1.00: QE MET 83 +?HB3 LEU 73 OK 100 100 100 100 2.6-3.1 1782/1894=91, 1912/1896=78, 2648/2649=77, 1635/1919=74...(10) HG2 ARG 70 -?HB3 LEU 73 far 9 73 13 - 4.6-6.0 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 3 assignments used, quality = 0.47: HG3 MET 83 +?HB3 LEU 73 OK 47 98 48 100 5.0-5.7 3.3/1897=96, 2955/1919=91, 2956/1894=89, 3.0/2960=89...(6) Violated in 17 structures by 0.09 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 3.0-3.0 2649=100, 3.0/753=95, 3.0/1900=94, 1922/1919=91...(11) HD2 ARG 70 -?HB3 LEU 73 far 3 100 3 - 4.5-7.1 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 3 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, 1896/3.0=76, 2649/3.0=74...(12) QD2 LEU 68 - HB2 LEU 73 far 0 100 0 - 9.8-10.8 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 3 assignments used, quality = 0.98: HG LEU 73 + HB2 LEU 73 OK 81 81 100 100 2.8-2.9 3.0=100 ?HB3 LEU 73 + HB2 LEU 73 OK 78 97 100 81 1.8-1.8 1003/4.6=34, 754/3.8=28, 236/3.0=26, 1918/3.1=19...(8) HG LEU 73 +?HB3 LEU 73 OK 64 69 100 94 2.7-2.8 2.1/1920=43, 1910=39, 2.1/243=39, 4.3/235=30...(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 15 assignments used, quality = 1.00: QE MET 83 + HB2 LEU 73 OK 100 100 100 100 1.9-2.3 1782/3.1=84, 1897/1.8=78, 1635/3.1=66, 1912/3.0=64...(13) QE MET 83 +?HB3 LEU 73 OK 83 90 100 91 2.6-3.1 1782/243=41, 996/998=40, 2648/235=35, 1912/1910=35...(6) HG2 ARG 70 -?HB3 LEU 73 far 5 62 8 - 4.6-6.0 HG2 ARG 70 - HB2 LEU 73 far 0 73 0 - 5.5-7.4 HB3 ARG 74 - HB2 LEU 73 far 0 60 0 - 5.7-6.2 QB LEU 84 - HB2 LEU 73 far 0 95 0 - 6.1-6.9 HG2 ARG 78 - HB2 LEU 73 far 0 100 0 - 7.4-9.1 HB2 LEU 86 - HB2 LEU 73 far 0 100 0 - 7.9-9.0 QD LYS 80 - HB2 LEU 73 far 0 65 0 - 8.1-9.3 Violated in 0 structures by 0.00 A. Peak 1903 from c13no.peaks (2.13, 1.26, 42.84 ppm; 4.82 A): 1 out of 11 assignments used, quality = 0.93: HG3 MET 83 + HB2 LEU 73 OK 93 93 100 100 3.8-4.6 2956/3.1=62, 2955/3.1=52, ~1897=46, ~2949=42...(23) QB GLN 71 - HB2 LEU 73 far 0 100 0 - 7.8-8.5 QB GLU 85 - HB2 LEU 73 far 0 95 0 - 9.1-9.9 HG3 PRO 40 - HB2 LEU 73 far 0 71 0 - 9.2-10.0 HB2 LEU 68 - HB2 LEU 73 far 0 65 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 1904 from c13no.peaks (3.63, 0.97, 42.84 ppm; 5.50 A): 1 out of 1 assignment used, quality = 0.95: HA ARG 70 +?HB3 LEU 73 OK 95 95 100 100 2.4-3.3 2996/1933=99, 319/753=85, 2.9/991=71, 2610/999=68...(9) Violated in 0 structures by 0.00 A. Peak 1905 from c13no.peaks (3.63, 1.26, 42.84 ppm; 5.40 A): 2 out of 2 assignments used, quality = 0.98: HA ARG 70 + HB2 LEU 73 OK 94 95 100 100 3.8-4.8 1904/1.8=80, 2610/4.6=67, 319/3.8=58, ~991=57...(9) HA ARG 70 +?HB3 LEU 73 OK 66 83 100 80 2.4-3.3 2610/998=43, 2688/2679=40, 319/752=39, 2.5/2582=5 Violated in 0 structures by 0.00 A. Peak 1906 from c13no.peaks (8.00, 0.97, 42.84 ppm; 4.47 A): 1 out of 2 assignments used, quality = 0.99: H LEU 73 +?HB3 LEU 73 OK 99 99 100 100 2.2-2.4 753=100, 1928/1919=95, 3.0/2649=91, 3.8/1900=87...(11) 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 3.5-3.6 3.8=100 H LEU 73 +?HB3 LEU 73 OK 86 89 100 97 2.2-2.4 752=46, 3.0/235=41, 1928/1920=40, 290/998=38...(8) H ARG 78 - HB2 LEU 73 far 0 63 0 - 6.9-7.1 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 2.8-2.9 3.0=100 ?HB3 LEU 73 + HG LEU 73 OK 88 92 100 96 2.7-2.8 1920/2.1=45, 243/2.1=43, 752/1936=37, 235/4.3=34...(8) HG3 GLN 91 - HG LEU 73 far 0 83 0 - 9.5-11.6 Violated in 0 structures by 0.00 A. Peak 1911 from c13no.peaks (1.26, 0.97, 42.84 ppm; 3.80 A): 1 out of 1 assignment used, quality = 1.00: HB2 LEU 73 +?HB3 LEU 73 OK 100 100 100 100 1.8-1.8 1900=100, 3.1/1919=90, 3.0/1896=78, 3.0/2649=77...(12) Violated in 0 structures by 0.00 A. Peak 1912 from c13no.peaks (1.78, 0.79, 27.31 ppm; 4.59 A increased from 4.08 A): 1 out of 7 assignments used, quality = 1.00: QE MET 83 + HG LEU 73 OK 100 100 100 100 4.1-4.6 1782/2.1=95, 1635/2.1=74, 1897/3.0=61, 2648/4.3=49...(12) QB LEU 84 - HG LEU 73 far 0 81 0 - 6.6-7.3 HB2 LEU 86 - HG LEU 73 far 0 96 0 - 7.2-8.5 HB3 ARG 74 - HG LEU 73 far 0 81 0 - 7.6-8.0 HG LEU 86 - HG LEU 73 far 0 60 0 - 7.9-10.0 QB ARG 48 - HG LEU 73 far 0 99 0 - 8.8-10.2 HG2 ARG 78 - HG LEU 73 far 0 99 0 - 9.7-11.5 Violated in 1 structures by 0.00 A. Peak 1913 from c13no.peaks (2.29, 0.79, 27.31 ppm; 5.05 A): 0 out of 4 assignments used, quality = 0.00: HG2 PRO 40 + HG LEU 73 far 0 63 0 - 8.5-9.2 HG3 GLU 76 + HG LEU 73 far 0 97 0 - 8.6-13.1 HB VAL 88 + HG LEU 73 far 0 63 0 - 9.4-10.6 HG2 GLU 41 + HG LEU 73 far 0 81 0 - 9.8-12.1 Violated in 20 structures by 2.82 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 2.3-2.5 4.3=100 HD2 ARG 70 - HG LEU 73 far 0 100 0 - 7.2-9.5 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 17 39 100 42 2.7-2.8 1777/2.1=14, 1635/1912=11, 237/4.3=8, 755/1936=7...(6) HB3 ARG 44 - HG LEU 73 far 0 93 0 - 5.1-7.4 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 = 1.00: QD1 LEU 87 + QD1 LEU 73 OK 90 93 100 97 1.7-1.8 3115=64, 2.1/3110=31, 3133/2.1=28, 2.1/3125=19...(18) QD1 LEU 84 + QD1 LEU 73 OK 90 93 100 96 1.8-2.2 2997=73, 3067/2.1=30, 2.1/2993=21, 2.3/2939=20...(15) ?HB3 LEU 73 + QD1 LEU 73 OK 53 96 100 55 1.9-2.1 1932/2.1=23, 1636/1635=13, 1003/1929=12, 1901/3.1=11...(8) QD1 LEU 65 - QD1 LEU 73 far 0 100 0 - 7.2-8.1 QD2 LEU 45 - QD1 LEU 73 far 0 73 0 - 8.2-10.1 QD2 LEU 89 - QD1 LEU 73 far 0 90 0 - 8.7-9.1 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 = 1.00: ?HB3 LEU 73 + QD1 LEU 73 OK 100 100 100 100 1.9-2.1 1895=70, 1896/2.1=64, 1894/2.1=61, 1900/3.1=59...(12) QD2 LEU 87 - QD1 LEU 73 far 0 65 0 - 3.2-3.7 QD2 LEU 68 - QD1 LEU 73 far 0 100 0 - 6.5-7.6 HG LEU 65 - QD1 LEU 73 far 0 100 0 - 7.6-9.3 Violated in 0 structures by 0.00 A. Peak 1920 from c13no.peaks (1.26, 0.28, 26.98 ppm; 3.61 A): 2 out of 3 assignments used, quality = 1.00: HB2 LEU 73 + QD1 LEU 73 OK 100 100 100 100 2.7-2.9 3.1=100 ?HB3 LEU 73 + QD1 LEU 73 OK 85 92 100 93 1.9-2.1 242=38, 1910/2.1=35, 243/2.1=35, 752/1928=33...(8) HG3 GLN 91 - QD1 LEU 73 far 0 83 0 - 7.1-8.4 Violated in 0 structures by 0.00 A. Peak 1921 from c13no.peaks (1.78, 0.28, 26.98 ppm; 3.30 A): 2 out of 10 assignments used, quality = 0.93: QE MET 83 + QD1 LEU 73 OK 79 99 80 100 3.0-3.5 1635=74, 1782/2.1=61, 1636/2997=36, 1912/2.1=36...(21) HG LEU 87 + QD1 LEU 73 OK 65 65 100 99 1.9-2.7 2.1/3115=73, 2.1/3110=54, ~3134=32, ~3133=31...(15) QB LEU 84 - QD1 LEU 73 far 0 68 0 - 3.7-4.3 HG LEU 86 - QD1 LEU 73 far 0 73 0 - 5.1-7.4 HB2 LEU 86 - QD1 LEU 73 far 0 89 0 - 5.1-6.1 HB3 ARG 74 - QD1 LEU 73 far 0 90 0 - 7.2-7.4 QB ARG 48 - QD1 LEU 73 far 0 100 0 - 7.3-8.4 HG2 ARG 78 - QD1 LEU 73 far 0 95 0 - 8.1-9.5 HB3 GLU 41 - QD1 LEU 73 far 0 93 0 - 9.8-10.8 HB2 LEU 45 - QD1 LEU 73 far 0 68 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 1922 from c13no.peaks (3.22, 0.28, 26.98 ppm; 3.92 A): 1 out of 4 assignments used, quality = 0.97: HA LEU 73 + QD1 LEU 73 OK 97 97 100 100 3.6-3.8 4.0=91, 1783/2.1=80, 3.0/1919=75, 3.0/1928=64...(35) HD2 ARG 70 - QD1 LEU 73 far 0 100 0 - 5.1-7.1 QD ARG 74 - QD1 LEU 73 far 0 60 0 - 5.9-7.1 QD ARG 46 - QD1 LEU 73 far 0 57 0 - 8.1-10.4 Violated in 0 structures by 0.00 A. Peak 1923 from c13no.peaks (3.74, 0.28, 26.98 ppm; 4.52 A): 1 out of 3 assignments used, quality = 0.78: HA LEU 84 + QD1 LEU 73 OK 78 78 100 100 2.2-2.8 2940=78, 4.0/2997=72, 2.5/2939=71, 3123/3115=58...(19) HA VAL 88 - QD1 LEU 73 far 0 71 0 - 5.7-6.3 HA LEU 45 - QD1 LEU 73 far 0 78 0 - 8.8-9.7 Violated in 0 structures by 0.00 A. Peak 1924 from c13no.peaks (3.66, 0.28, 26.98 ppm; 5.15 A increased from 4.58 A): 1 out of 1 assignment used, quality = 1.00: HA MET 83 + QD1 LEU 73 OK 100 100 100 100 4.3-4.9 2972=99, 2973/2.1=93, 3.0/2963=75, 3.6/1081=64...(20) Violated in 0 structures by 0.00 A. Peak 1925 from c13no.peaks (7.12, 0.28, 26.98 ppm; 4.00 A): 2 out of 2 assignments used, quality = 1.00: HE3 TRP 72 + QD1 LEU 73 OK 100 100 100 100 2.5-3.2 209/2.1=67, 210=62, 2.5/217=58, 211/2.1=47...(16) HZ3 TRP 72 + QD1 LEU 73 OK 85 85 100 100 2.3-2.9 217=64, 2.4/206=54, 3089/3110=53, 218/2.1=50...(17) Violated in 0 structures by 0.00 A. Peak 1926 from c13no.peaks (7.37, 0.28, 26.98 ppm; 4.40 A): 3 out of 5 assignments used, quality = 0.91: H TRP 72 + QD1 LEU 73 OK 71 76 95 99 3.7-4.5 234/3.1=58, 4.5/1928=53, 291/1929=35, 283=34...(12) HH2 TRP 72 + QD1 LEU 73 OK 60 60 100 100 3.1-3.9 2.4/217=69, 206=55, 207/2.1=48, ~198=47...(14) HZ2 TRP 72 + QD1 LEU 73 OK 25 100 25 100 4.1-5.0 198/2.1=77, 2.5/206=65, 1935/2.1=62, 192/3110=55...(16) QE PHE 47 - QD1 LEU 73 poor 12 100 45 27 4.1-4.8 316/3148=15, 318/3115=14 H GLU 67 - QD1 LEU 73 far 0 85 0 - 7.0-7.6 Violated in 0 structures by 0.00 A. Peak 1927 from c13no.peaks (7.57, 0.28, 26.98 ppm; 4.99 A): 1 out of 2 assignments used, quality = 1.00: H LEU 87 + QD1 LEU 73 OK 100 100 100 100 3.6-4.0 1103=100, 1104/3115=90, 1102/2.1=82, 1106/3110=77...(11) H ARG 46 - QD1 LEU 73 far 0 73 0 - 9.0-9.7 Violated in 0 structures by 0.00 A. Peak 1928 from c13no.peaks (8.00, 0.28, 26.98 ppm; 3.64 A): 1 out of 1 assignment used, quality = 1.00: H LEU 73 + QD1 LEU 73 OK 100 100 100 100 2.4-3.0 755=72, 1936/2.1=55, 106/2.1=54, 753/1919=54...(24) Violated in 0 structures by 0.00 A. Peak 1929 from c13no.peaks (8.35, 0.28, 26.98 ppm; 5.02 A): 1 out of 2 assignments used, quality = 1.00: H ARG 74 + QD1 LEU 73 OK 100 100 100 100 3.9-4.1 997/3.1=91, 290/1928=82, 1001/2.1=81, 1002=78...(13) H ARG 48 - QD1 LEU 73 far 0 73 0 - 7.5-8.2 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 1.9-2.0 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 = 0.98: 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 58 97 100 60 2.9-3.1 236/1783=24, 754/106=22, 241/3.1=18, 1003/1001=11 QD1 LEU 89 - QD2 LEU 73 far 0 92 0 - 8.4-9.0 QD1 LEU 45 - QD2 LEU 73 far 0 86 0 - 8.6-11.2 Violated in 0 structures by 0.00 A. Peak 1932 from c13no.peaks (0.74, -0.65, 21.81 ppm; 3.19 A): 2 out of 6 assignments used, quality = 1.00: QD1 LEU 87 + QD2 LEU 73 OK 99 100 100 100 1.7-1.9 3115/2.1=71, 3133=60, 2.1/3134=54, 2.1/3132=34...(19) ?HB3 LEU 73 + QD2 LEU 73 OK 58 94 100 61 2.9-3.1 1636/1782=25, 1918/2.1=21, 1003/1001=16, 1901/3.1=8...(7) QD1 LEU 84 - QD2 LEU 73 poor 20 100 20 - 3.2-3.6 QD1 LEU 65 - QD2 LEU 73 far 0 95 0 - 8.9-10.0 QD2 LEU 45 - QD2 LEU 73 far 0 95 0 - 9.1-11.4 QD2 LEU 89 - QD2 LEU 73 far 0 99 0 - 9.5-9.9 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 2 assignments used, quality = 1.00: QD1 LEU 84 +?HB3 LEU 73 OK 100 100 100 100 2.4-2.8 2997/1919=90, 3067/1894=74, 2996/1904=57, 1636/1897=46...(12) QD1 LEU 87 -?HB3 LEU 73 far 7 100 8 - 4.0-4.3 Violated in 0 structures by 0.00 A. Peak 1934 from c13no.peaks (7.12, 0.79, 27.31 ppm; 4.80 A): 2 out of 2 assignments used, quality = 0.99: HE3 TRP 72 + HG LEU 73 OK 96 96 100 100 3.2-3.8 211/2.1=67, 210/2.1=61, 208/3.0=57, 209=57...(13) HZ3 TRP 72 + HG LEU 73 OK 68 68 100 100 3.4-4.2 ~207=57, 217/2.1=57, 218/2.1=55, ~206=53...(16) Violated in 0 structures by 0.00 A. Peak 1935 from c13no.peaks (7.37, 0.79, 27.31 ppm; 4.90 A): 1 out of 3 assignments used, quality = 1.00: HZ2 TRP 72 + HG LEU 73 OK 100 100 100 100 3.5-4.1 198/2.1=88, ~207=59, ~206=54, 195/2.1=48...(14) H TRP 72 - HG LEU 73 poor 16 81 20 - 4.5-5.4 QE PHE 47 - HG LEU 73 far 0 100 0 - 5.8-7.1 Violated in 0 structures by 0.00 A. Peak 1936 from c13no.peaks (8.00, 0.79, 27.31 ppm; 4.15 A): 1 out of 2 assignments used, quality = 0.99: H LEU 73 + HG LEU 73 OK 99 99 100 100 2.7-3.1 1928/2.1=82, 106/2.1=69, 753/3.0=69, 754=58...(25) H ARG 78 - HG LEU 73 far 0 65 0 - 9.5-9.9 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 - 5.4-6.0 QD1 LEU 87 - QG ARG 74 far 0 54 0 - 7.4-8.4 QD2 LEU 45 - QG ARG 74 far 0 60 0 - 9.5-13.0 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 - 5.5-7.1 QD1 LEU 45 - QG ARG 74 far 0 60 0 - 9.5-11.7 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 4 assignments used, quality = 0.90: HB3 LEU 45 + QD1 LEU 45 OK 90 100 90 100 2.2-3.2 3.1=91, 1942/2.1=70, 1.8/1941=52, 1870/688=27...(10) HB3 LEU 93 - QD1 LEU 89 far 0 42 0 - 3.8-6.6 QB ALA 115 - QD1 LEU 89 far 0 51 0 - 4.6-5.3 HG LEU 62 - QD1 LEU 89 far 0 61 0 - 7.9-9.6 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 8 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 - 4.1-7.9 QB ALA 43 - QD1 LEU 45 far 0 100 0 - 5.1-6.7 QB ALA 95 - QD1 LEU 89 far 0 61 0 - 7.4-9.0 QG ARG 48 - QD1 LEU 89 far 0 60 0 - 8.0-10.5 QG ARG 74 - QD1 LEU 45 far 0 63 0 - 9.5-11.7 QG ARG 66 - QD1 LEU 89 far 0 39 0 - 9.7-11.3 QB ALA 95 - QD1 LEU 45 far 0 100 0 - 10.0-11.3 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 10 assignments used, quality = 0.99: HB2 LEU 45 + QD1 LEU 45 OK 99 100 100 99 2.0-2.6 3.1=80, 1.8/1939=63, ~1942=35, 685/688=29...(9) HG LEU 89 + QD1 LEU 89 OK 38 38 100 100 2.1-2.1 2.1=100 QB ARG 48 - QD1 LEU 45 far 0 65 0 - 4.0-6.4 HG3 PRO 109 - QD1 LEU 89 far 0 59 0 - 4.4-6.3 HB2 LEU 86 - QD1 LEU 89 far 0 57 0 - 5.0-6.2 HB2 ARG 108 - QD1 LEU 89 far 0 58 0 - 7.4-8.9 QB LEU 84 - QD1 LEU 89 far 0 61 0 - 7.6-8.5 HB2 LEU 62 - QD1 LEU 89 far 0 61 0 - 9.2-11.2 QB ARG 48 - QD1 LEU 89 far 0 33 0 - 9.5-11.4 QE MET 83 - QD1 LEU 89 far 0 47 0 - 9.8-10.8 Violated in 0 structures by 0.00 A. Peak 1942 from c13no.peaks (1.40, 0.73, 23.40 ppm; 2.70 A): 1 out of 4 assignments used, quality = 0.88: HB3 LEU 45 + QD2 LEU 45 OK 88 99 95 94 2.0-3.2 3.1=63, 1939/2.1=49, 3.0/764=30, ~1941=20...(8) QB ALA 115 - QD2 LEU 89 far 2 96 3 - 2.7-3.3 HB3 LEU 93 - QD2 LEU 89 far 0 59 0 - 3.1-4.5 HG LEU 62 - QD2 LEU 89 far 0 98 0 - 6.3-7.5 Violated in 1 structures by 0.02 A. Peak 1943 from c13no.peaks (1.63, 0.73, 23.40 ppm; 2.96 A): 1 out of 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 poor 9 81 28 43 2.0-6.5 4.3/1955=17, 6.1/764=11, 6.3/1942=11, 6.9=8 QG ARG 48 - QD2 LEU 45 far 0 99 0 - 4.0-6.8 QB ALA 43 - QD2 LEU 45 far 0 89 0 - 5.2-7.2 QB ALA 95 - QD2 LEU 89 far 0 90 0 - 6.7-7.3 QG ARG 48 - QD2 LEU 89 far 0 96 0 - 8.7-10.2 QB ALA 95 - QD2 LEU 45 far 0 93 0 - 8.7-10.3 Violated in 0 structures by 0.00 A. Peak 1944 from c13no.peaks (1.76, 0.73, 23.40 ppm; 2.86 A): 1 out of 9 assignments used, quality = 0.70: HG LEU 89 + QD2 LEU 89 OK 70 70 100 100 2.1-2.1 2.1=100 HB2 LEU 45 - QD2 LEU 45 far 5 100 5 - 2.3-3.2 HG3 PRO 109 - QD2 LEU 89 far 0 97 0 - 3.2-4.5 QB ARG 48 - QD2 LEU 45 far 0 65 0 - 3.3-5.2 HB2 LEU 86 - QD2 LEU 89 far 0 95 0 - 7.2-7.8 HB2 ARG 108 - QD2 LEU 89 far 0 96 0 - 7.6-8.7 HB2 LEU 62 - QD2 LEU 89 far 0 98 0 - 7.7-9.1 QB LEU 84 - QD2 LEU 89 far 0 98 0 - 7.7-8.3 QB ARG 48 - QD2 LEU 89 far 0 62 0 - 9.7-10.8 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 2.0-3.2 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 2.2-3.2 3.1=100 Violated in 0 structures by 0.00 A. Peak 1948 from c13no.peaks (4.04, 0.82, 25.73 ppm; 3.75 A increased from 3.33 A): 1 out of 5 assignments used, quality = 0.82: HA ALA 42 + QD1 LEU 45 OK 82 83 100 100 1.9-3.8 1581=98, 1583/3.1=45, 680/688=29, 3.0/1951=25...(7) HA GLU 90 - QD1 LEU 89 poor 18 61 35 86 2.3-5.0 5.3/364=28, ~1145=25, ~3186=24, 6.1=23...(8) HA ALA 43 - QD1 LEU 45 far 0 99 0 - 4.5-6.6 HA3 GLY 39 - QD1 LEU 45 far 0 76 0 - 6.6-8.9 HA LEU 68 - QD1 LEU 45 far 0 63 0 - 8.6-11.0 Violated in 2 structures by 0.01 A. Peak 1949 from c13no.peaks (8.11, 1.61, 27.30 ppm; 3.71 A): 1 out of 2 assignments used, quality = 1.00: H LEU 45 + HG LEU 45 OK 100 100 100 100 2.2-3.6 686=95, 688/2.1=67, 685/3.0=63, 690/2.1=59...(12) H LEU 45 - QG ARG 74 far 0 60 0 - 9.6-11.4 Violated in 1 structures by 0.00 A. Peak 1950 from c13no.peaks (8.12, 0.82, 25.73 ppm; 4.02 A): 1 out of 2 assignments used, quality = 1.00: H LEU 45 + QD1 LEU 45 OK 100 100 100 100 2.0-3.9 688=95, 686/2.1=79, 685/3.1=69, 690/2.1=69...(13) H LEU 93 - QD1 LEU 89 far 0 45 0 - 4.3-6.3 Violated in 0 structures by 0.00 A. Peak 1951 from c13no.peaks (7.88, 0.82, 25.73 ppm; 5.20 A increased from 4.63 A): 2 out of 4 assignments used, quality = 0.85: H ALA 42 + QD1 LEU 45 OK 79 98 83 97 3.9-5.8 3.0/1581=92, ~1583=45, 579/7.0=35 H ALA 43 + QD1 LEU 45 OK 28 68 43 95 4.4-6.3 3.6/1581=85, 123/7.0=31, 7.9/1950=28, 1654/7.4=23 H GLU 85 - QD1 LEU 89 far 0 54 0 - 6.8-8.2 HE21 GLN 71 - QD1 LEU 45 far 0 81 0 - 9.2-12.3 Violated in 1 structures by 0.01 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 3.7-4.5 669=88, 665/3.1=71, 671/2.1=70, 667/3.1=66...(14) H LEU 87 - QD1 LEU 89 far 0 41 0 - 5.8-6.5 Violated in 1 structures by 0.00 A. Peak 1953 from c13no.peaks (8.12, 0.73, 23.40 ppm; 3.84 A): 2 out of 3 assignments used, quality = 0.74: H LEU 93 + QD2 LEU 89 OK 51 81 100 63 3.2-3.9 4.5/3200=35, 444/3185=33, 1863/8.8=8, 3195/2.1=8 H LEU 45 + QD2 LEU 45 OK 47 100 48 100 1.9-4.1 686/2.1=74, 688/2.1=72, 685/3.1=65, 4.5=64...(11) H LEU 62 - QD2 LEU 89 far 0 98 0 - 8.1-9.6 Violated in 0 structures by 0.00 A. Peak 1954 from c13no.peaks (8.37, 0.73, 23.40 ppm; 5.46 A increased from 4.85 A): 1 out of 2 assignments used, quality = 1.00: H ARG 48 + QD2 LEU 45 OK 100 100 100 100 4.6-5.4 748=98, 1958/764=78, 745/6.7=41, 132/7.6=34...(8) H ASP 120 - QD2 LEU 89 far 0 83 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 1955 from c13no.peaks (7.54, 0.73, 23.40 ppm; 4.85 A increased from 4.56 A): 1 out of 2 assignments used, quality = 1.00: H ARG 46 + QD2 LEU 45 OK 100 100 100 100 2.6-4.6 5.0=90, 1952/2.1=84, 665/3.1=81, 667/1942=79...(16) H LEU 87 - QD2 LEU 89 far 0 62 0 - 6.9-7.2 Violated in 0 structures by 0.00 A. Peak 1956 from c13no.peaks (7.56, 3.76, 58.37 ppm; 4.70 A): 1 out of 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 - 9.0-10.2 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 4 assignments used, quality = 1.00: H LEU 45 + HA LEU 45 OK 100 100 100 100 2.8-2.9 2.9=100 H LEU 62 + HA LEU 62 OK 82 82 100 100 2.7-2.8 3.0=100 H GLN 64 - HA LEU 62 far 0 72 0 - 3.8-4.3 H LEU 93 - HA LEU 62 far 0 64 0 - 7.4-8.2 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 1 assignment used, quality = 0.94: H ARG 48 + HA LEU 45 OK 94 100 100 94 3.3-3.8 138/759=48, 132/673=44, 1954/764=43, 745/5.4=36...(8) Violated in 0 structures by 0.00 A. Peak 1959 from c13no.peaks (7.55, 3.98, 60.00 ppm; 3.79 A): 1 out of 1 assignment used, quality = 1.00: H ARG 46 + HA ARG 46 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1960 from c13no.peaks (7.55, 1.92, 30.92 ppm; 3.55 A): 1 out of 1 assignment used, quality = 1.00: H ARG 46 + QB ARG 46 OK 100 100 100 100 2.1-2.3 3.3=100 Violated in 0 structures by 0.00 A. Peak 1961 from c13no.peaks (7.55, 1.65, 28.60 ppm; 4.11 A): 1 out of 1 assignment used, quality = 0.97: H ARG 46 + QG ARG 46 OK 97 97 100 100 1.8-3.6 664/2.1=93, 4.3=85, 661/2.1=75, 397/4.4=51...(14) 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 2.0-3.4 661=90, 664/2.1=90, 1961/2.1=83, 3.0/1170=77...(15) Violated in 0 structures by 0.00 A. Peak 1963 from c13no.peaks (7.37, 3.25, 43.81 ppm; 4.50 A increased from 4.24 A): 1 out of 5 assignments used, quality = 0.87: H ARG 103 + QD ARG 103 OK 87 90 98 100 4.3-4.5 3562/2.5=76, 3.0/3552=73, 5.1=70, 3568/3.3=68...(17) H TRP 72 - QD ARG 46 far 0 73 0 - 6.5-9.8 H ILE 100 - QD ARG 103 far 0 95 0 - 7.1-8.0 H GLU 67 - QD ARG 46 far 0 87 0 - 7.9-12.4 QE PHE 47 - QD ARG 46 far 0 100 0 - 8.0-9.5 Violated in 1 structures by 0.00 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 3 60 5 - 3.4-6.7 HB2 PHE 50 - QG ARG 46 far 0 92 0 - 5.0-6.8 HD2 ARG 70 - QG ARG 46 far 0 90 0 - 9.2-12.6 Violated in 0 structures by 0.00 A. Peak 1965 from c13no.peaks (1.94, 1.65, 28.60 ppm; 2.77 A): 1 out of 2 assignments used, quality = 0.97: QB ARG 46 + QG ARG 46 OK 97 97 100 100 2.0-2.1 2.1=100 HB2 LEU 65 - QG ARG 46 far 0 97 0 - 8.4-11.8 Violated in 0 structures by 0.00 A. Peak 1967 from c13no.peaks (1.94, 3.25, 43.81 ppm; 2.75 A): 2 out of 7 assignments used, quality = 0.99: QB ARG 46 + QD ARG 46 OK 97 97 100 100 1.9-2.3 2.1=100 HB3 ARG 103 + QD ARG 103 OK 65 80 93 89 2.1-2.9 3.3=60, 3.0/3552=28, ~448=25, 4.0/1963=17...(9) HG LEU 122 - QD ARG 103 far 0 97 0 - 4.5-5.8 HG LEU 118 - QD ARG 103 far 0 97 0 - 4.8-7.9 HB3 GLU 125 - QD ARG 103 far 0 97 0 - 6.5-14.7 HB3 GLN 101 - QD ARG 103 far 0 87 0 - 8.0-9.2 HB2 LEU 65 - QD ARG 46 far 0 97 0 - 9.9-12.7 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 2 assignments used, quality = 1.00: QD PHE 47 + HB3 PHE 47 OK 100 100 100 100 2.3-2.4 2.4=100 QD PHE 47 - HB3 PHE 92 far 0 66 0 - 7.2-7.9 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 1 assignment used, quality = 0.99: H PHE 47 + HB3 PHE 47 OK 99 99 100 100 2.1-2.3 4.0=100 Violated in 0 structures by 0.00 A. Peak 1971 from c13no.peaks (7.66, 3.27, 39.68 ppm; 4.91 A): 1 out of 1 assignment used, quality = 0.99: H PHE 47 + HB2 PHE 47 OK 99 99 100 100 2.4-3.1 4.0=100 Violated in 0 structures by 0.00 A. Peak 1972 from c13no.peaks (7.25, 3.27, 39.68 ppm; 4.61 A): 1 out of 1 assignment used, quality = 1.00: QD PHE 47 + HB2 PHE 47 OK 100 100 100 100 2.3-2.7 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 2.5-3.1 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 - 8.1-9.0 QB ALA 63 + HA PHE 47 far 0 95 0 - 9.7-10.4 Violated in 20 structures by 3.53 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 2.1-3.7 2486=99, 2.1/2487=63, 2511/3.7=51, 2512/3.0=43...(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 0 97 0 - 5.2-6.2 Violated in 20 structures by 0.82 A. Peak 1977 from c13no.peaks (1.79, 2.84, 42.84 ppm; 4.03 A): 1 out of 5 assignments used, quality = 1.00: QB ARG 48 + QD ARG 48 OK 100 100 100 100 1.9-2.6 2.1=100 HG LEU 87 - QD ARG 48 far 0 78 0 - 5.1-7.0 HB3 GLU 41 - QD ARG 48 far 0 98 0 - 7.9-11.6 HB2 LEU 86 - QD ARG 48 far 0 78 0 - 8.7-10.9 QE MET 83 - QD ARG 48 far 0 95 0 - 9.7-11.7 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 - 4.8-8.8 QB ALA 95 - QD ARG 48 far 0 85 0 - 5.2-7.8 QB ALA 43 - QD ARG 48 far 0 78 0 - 6.5-8.9 QG ARG 46 - QD ARG 48 far 0 90 0 - 7.5-9.0 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 1.9-2.6 2.1=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 1 assignment used, quality = 0.96: QD PHE 47 + QD ARG 48 OK 96 97 100 99 2.2-4.3 2.2/1982=69, 1987/2.1=56, 1998/1173=44, 5.0/744=43...(10) Violated in 0 structures by 0.00 A. Peak 1982 from c13no.peaks (7.39, 2.84, 42.84 ppm; 4.79 A): 1 out of 4 assignments used, quality = 0.86: QE PHE 47 + QD ARG 48 OK 86 87 100 99 2.0-4.7 2.2/1981=79, 1345/2.5=48, ~1987=47, 1988/2.1=45...(8) HH2 TRP 72 - QD ARG 48 far 7 97 8 - 4.6-6.5 HZ2 TRP 72 - QD ARG 48 far 0 78 0 - 5.6-8.1 H GLU 67 - QD ARG 48 far 0 100 0 - 9.9-12.7 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 99 2.7-4.4 5.2=99 Violated in 0 structures by 0.00 A. Peak 1984 from c13no.peaks (8.55, 2.84, 42.84 ppm; 5.22 A): 0 out of 0 assignments used, quality = 0.00: Peak 1985 from c13no.peaks (8.86, 2.84, 42.84 ppm; 5.41 A): 0 out of 0 assignments used, quality = 0.00: Peak 1986 from c13no.peaks (9.92, 2.84, 42.84 ppm; 4.47 A): 1 out of 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 1 assignment used, quality = 1.00: QD PHE 47 + QG ARG 48 OK 100 100 100 100 2.0-4.9 1981/2.1=85, 137/747=66, ~1982=62, 1998/3.4=58...(10) Violated in 0 structures by 0.00 A. Peak 1988 from c13no.peaks (7.39, 1.62, 26.01 ppm; 5.50 A): 2 out of 4 assignments used, quality = 0.91: QE PHE 47 + QG ARG 48 OK 87 87 100 100 2.5-5.2 1982/2.1=91, 2.2/1987=82, ~1981=69, 1994/2.1=57...(10) HH2 TRP 72 + QG ARG 48 OK 29 97 40 74 4.9-7.6 134/2.9=74 HZ2 TRP 72 - QG ARG 48 far 0 78 0 - 6.2-9.0 H GLU 67 - QG ARG 48 far 0 100 0 - 9.9-12.6 Violated in 0 structures by 0.00 A. Peak 1989 from c13no.peaks (8.37, 1.62, 26.01 ppm; 4.37 A): 1 out of 1 assignment used, quality = 1.00: H ARG 48 + QG ARG 48 OK 100 100 100 100 2.2-4.1 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 2.9=100 Violated in 0 structures by 0.00 A. Peak 1991 from c13no.peaks (8.37, 1.78, 29.90 ppm; 4.44 A): 1 out of 1 assignment used, quality = 1.00: H ARG 48 + QB ARG 48 OK 100 100 100 100 2.1-2.4 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 2.8-3.4 3.9=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 3 assignments used, quality = 1.00: QE PHE 47 + QB ARG 48 OK 100 100 100 100 3.9-5.2 ~1981=66, 1982/2.1=62, ~1987=58, ~137=53...(9) HZ2 TRP 72 - QB ARG 48 far 0 100 0 - 7.1-9.0 H TRP 72 - QB ARG 48 far 0 78 0 - 9.4-10.8 Violated in 1 structures by 0.00 A. Peak 1995 from c13no.peaks (6.43, 3.83, 55.78 ppm; 5.47 A): 1 out of 1 assignment used, quality = 0.92: HE22 GLN 91 + HA ARG 48 OK 92 97 100 95 2.2-4.5 1.7/414=93, 1162/3.4=17, ~1064=16 Violated in 0 structures by 0.00 A. Peak 1996 from c13no.peaks (6.69, 3.83, 55.78 ppm; 4.98 A): 1 out of 1 assignment used, quality = 0.84: HE21 GLN 91 + HA ARG 48 OK 84 87 100 97 1.9-4.4 414=84, 1.7/1995=69, 1064/3.4=17, ~1162=11 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 3.4-4.0 141/3.6=90, 770=90, 773/6.0=48, 774/6.0=47...(7) QD PHE 92 - HA ARG 48 far 0 89 0 - 8.7-9.6 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 1 assignment used, quality = 0.97: QD PHE 47 + HA ARG 48 OK 97 97 100 100 3.1-4.1 322/2.9=79, 1981/1173=74, 1987/3.4=65, 101/5.4=63...(10) 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 3.3-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 2000 from c13no.peaks (8.37, 3.83, 55.78 ppm; 4.86 A): 1 out of 1 assignment used, quality = 1.00: H ARG 48 + HA ARG 48 OK 100 100 100 100 2.8-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 2001 from c13no.peaks (8.51, 3.83, 55.78 ppm; 4.97 A): 0 out of 2 assignments used, quality = 0.00: H LEU 68 + HA ARG 48 far 0 100 0 - 8.7-9.8 H LEU 89 + HA ARG 48 far 0 100 0 - 9.1-9.7 Violated in 20 structures by 3.39 A. Peak 2002 from c13no.peaks (4.00, 3.08, 27.44 ppm; 5.10 A): 1 out of 2 assignments used, quality = 0.89: HA ARG 46 + HB2 CYS 49 OK 89 90 100 99 2.1-4.1 2003/1.8=85, 757/760=75, 771/773=54, 3.0/662=7 HA GLN 91 - HB2 CYS 49 far 0 65 0 - 9.2-10.0 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 2 assignments used, quality = 0.89: HA ARG 46 + HB3 CYS 49 OK 89 92 100 97 2.0-3.3 2002/1.8=75, 757/761=73, 771/4.7=47, ~662=8 HA GLN 91 - HB3 CYS 49 far 0 68 0 - 9.0-10.1 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 1 assignment used, quality = 0.97: H PHE 50 + HB3 CYS 49 OK 97 97 100 100 3.0-4.1 4.7=100 Violated in 0 structures by 0.00 A. Peak 2005 from c13no.peaks (8.04, 2.88, 27.44 ppm; 4.08 A): 1 out of 1 assignment used, quality = 0.96: H CYS 49 + HB3 CYS 49 OK 96 96 100 100 2.2-2.8 4.1=100 Violated in 0 structures by 0.00 A. Peak 2006 from c13no.peaks (6.88, 3.08, 27.44 ppm; 5.38 A): 1 out of 1 assignment used, quality = 0.97: H PHE 50 + HB2 CYS 49 OK 97 97 100 100 3.4-4.4 4.7=100 Violated in 0 structures by 0.00 A. Peak 2007 from c13no.peaks (8.04, 3.08, 27.44 ppm; 4.15 A): 1 out of 1 assignment used, quality = 0.99: H CYS 49 + HB2 CYS 49 OK 99 99 100 100 2.1-3.6 4.1=100 Violated in 0 structures by 0.00 A. Peak 2008 from c13no.peaks (1.62, 2.61, 40.84 ppm; 4.79 A): 1 out of 6 assignments used, quality = 0.99: QB ALA 95 + HB3 PHE 50 OK 99 99 100 100 4.0-4.3 278/2.5=94, 1714/1.8=62, 1711/2370=62, 267/4.4=55...(13) QG ARG 48 - HB3 PHE 50 far 0 100 0 - 5.8-6.7 QG ARG 46 - HB3 PHE 50 far 0 60 0 - 6.1-8.1 QG ARG 66 - HB3 PHE 50 far 0 65 0 - 8.6-9.4 QB ALA 43 - HB3 PHE 50 far 0 98 0 - 8.7-9.5 HG LEU 45 - HB3 PHE 50 far 0 100 0 - 9.9-12.3 Violated in 0 structures by 0.00 A. Peak 2009 from c13no.peaks (1.04, 2.61, 40.84 ppm; 4.72 A): 1 out of 1 assignment used, quality = 0.95: QD1 LEU 68 + HB3 PHE 50 OK 95 100 95 100 3.2-4.8 2498=94, 2510/2.5=90, 2013/1.8=82, 778/775=52 Violated in 3 structures by 0.02 A. Peak 2010 from c13no.peaks (0.74, 2.61, 40.84 ppm; 5.30 A): 1 out of 4 assignments used, quality = 0.96: QD1 LEU 65 + HB3 PHE 50 OK 96 96 100 100 3.5-4.4 2.1/2370=99, 2396/2.5=92, ~2359=80, ~281=77...(10) QD2 LEU 45 - HB3 PHE 50 far 0 96 0 - 7.9-10.0 QD1 LEU 87 - HB3 PHE 50 far 0 100 0 - 9.7-10.3 QD2 LEU 89 - HB3 PHE 50 far 0 100 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 2011 from c13no.peaks (0.59, 2.61, 40.84 ppm; 4.33 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 65 + HB3 PHE 50 OK 100 100 100 100 1.9-2.3 2370=100, 2359/1.8=87, 281/2.5=87, 779/775=59...(12) HG2 ARG 44 - HB3 PHE 50 far 0 97 0 - 9.5-12.3 Violated in 0 structures by 0.00 A. Peak 2012 from c13no.peaks (1.61, 3.26, 40.84 ppm; 5.50 A increased from 4.96 A): 1 out of 5 assignments used, quality = 0.90: QB ALA 95 + HB2 PHE 50 OK 90 100 90 100 5.3-5.6 1722/2.5=100, 1714=97, 2008/1.8=94, 1711/2359=76...(13) QG ARG 48 - HB2 PHE 50 far 0 100 0 - 6.7-7.3 QB ALA 43 - HB2 PHE 50 far 0 100 0 - 7.8-8.8 QG ARG 66 - HB2 PHE 50 far 0 78 0 - 8.5-9.2 HG LEU 45 - HB2 PHE 50 far 0 100 0 - 9.0-12.1 Violated in 14 structures by 0.05 A. Peak 2013 from c13no.peaks (1.04, 3.26, 40.84 ppm; 4.59 A): 1 out of 1 assignment used, quality = 0.99: QD1 LEU 68 + HB2 PHE 50 OK 99 100 100 100 2.3-3.6 2510/2.5=87, 2009/1.8=76, 2484=53, 778/772=50...(6) Violated in 0 structures by 0.00 A. Peak 2014 from c13no.peaks (0.59, 3.26, 40.84 ppm; 4.38 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 65 + HB2 PHE 50 OK 100 100 100 100 2.5-2.8 2359=100, 2370/1.8=89, 281/2.5=88, 779/772=61...(13) HG2 ARG 44 - HB2 PHE 50 far 0 97 0 - 9.6-12.2 Violated in 0 structures by 0.00 A. Peak 2017 from c13no.peaks (6.90, 2.61, 40.84 ppm; 3.72 A): 1 out of 3 assignments used, quality = 1.00: H PHE 50 + HB3 PHE 50 OK 100 100 100 100 2.4-2.6 775=99, 772/1.8=86, 779/2370=39, ~81=30...(9) QD PHE 92 - HB3 PHE 50 far 0 85 0 - 6.6-7.3 HE22 GLN 64 - HB3 PHE 50 far 0 63 0 - 9.2-10.7 Violated in 0 structures by 0.00 A. Peak 2018 from c13no.peaks (7.72, 2.61, 40.84 ppm; 5.11 A): 1 out of 3 assignments used, quality = 1.00: H HIS 51 + HB3 PHE 50 OK 100 100 100 100 4.0-4.1 4.6=100 H ALA 63 - HB3 PHE 50 far 0 99 0 - 9.5-10.1 H GLU 90 - HB3 PHE 50 far 0 65 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 2019 from c13no.peaks (7.02, 2.61, 40.84 ppm; 3.73 A): 1 out of 3 assignments used, quality = 1.00: QD PHE 50 + HB3 PHE 50 OK 100 100 100 100 2.3-2.5 2.5=100 QE PHE 92 - HB3 PHE 50 far 0 60 0 - 8.3-8.9 HD2 HIS 51 - HB3 PHE 50 far 0 89 0 - 8.5-8.8 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 1 assignment used, quality = 0.99: QE PHE 50 + HB3 PHE 50 OK 99 99 100 100 4.4-4.4 4.4=100 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 3 assignments used, quality = 1.00: H PHE 50 + HB2 PHE 50 OK 100 100 100 100 2.4-2.7 772=100, 775/1.8=84, 779/2359=38, 4.6/781=31...(10) QD PHE 92 - HB2 PHE 50 far 0 85 0 - 7.8-8.4 HE22 GLN 64 - HB2 PHE 50 far 0 63 0 - 8.2-9.9 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 3 assignments used, quality = 1.00: QD PHE 50 + HB2 PHE 50 OK 100 100 100 100 2.3-2.5 2.5=100 HD2 HIS 51 - HB2 PHE 50 far 0 89 0 - 9.0-9.2 QE PHE 92 - HB2 PHE 50 far 0 60 0 - 9.3-10.0 Violated in 0 structures by 0.00 A. Peak 2023 from c13no.peaks (7.29, 3.26, 40.84 ppm; 4.85 A): 1 out of 1 assignment used, quality = 1.00: QE PHE 50 + HB2 PHE 50 OK 100 100 100 100 4.4-4.4 4.4=100 Violated in 0 structures by 0.00 A. Peak 2024 from c13no.peaks (7.71, 3.26, 40.84 ppm; 5.10 A): 1 out of 2 assignments used, quality = 0.97: H HIS 51 + HB2 PHE 50 OK 97 97 100 100 3.9-4.1 4.6=100 H ALA 63 - HB2 PHE 50 far 0 93 0 - 9.7-10.1 Violated in 0 structures by 0.00 A. Peak 2025 from c13no.peaks (8.05, 2.61, 40.84 ppm; 5.40 A): 1 out of 1 assignment used, quality = 0.87: H CYS 49 + HB3 PHE 50 OK 87 87 100 100 4.4-5.0 141/775=85, 2026/1.8=80, 756/3.0=65, 6.7=52...(7) Violated in 0 structures by 0.00 A. Peak 2026 from c13no.peaks (8.04, 3.26, 40.84 ppm; 5.41 A): 1 out of 1 assignment used, quality = 0.96: H CYS 49 + HB2 PHE 50 OK 96 96 100 100 4.2-4.8 141/772=93, 2025/1.8=81, 756/3.0=72, 6.7=53...(9) Violated in 0 structures by 0.00 A. Peak 2027 from c13no.peaks (6.90, 4.14, 60.10 ppm; 3.86 A): 1 out of 4 assignments used, quality = 1.00: H PHE 50 + HA PHE 50 OK 100 100 100 100 2.8-2.8 3.0=100 QD PHE 92 - HA PHE 50 far 0 85 0 - 8.5-9.2 HE22 GLN 64 - HA PHE 50 far 0 63 0 - 8.7-10.3 HE22 GLN 107 - HA GLU 99 far 0 86 0 - 9.6-10.7 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 3 assignments used, quality = 1.00: QD PHE 50 + HA PHE 50 OK 100 100 100 100 2.7-3.1 3.7=100 HD2 HIS 51 - HA PHE 50 far 0 89 0 - 7.2-7.4 QE PHE 92 - HA PHE 50 far 0 60 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 2029 from c13no.peaks (7.72, 4.14, 60.10 ppm; 3.28 A): 1 out of 1 assignment used, quality = 1.00: H HIS 51 + HA PHE 50 OK 100 100 100 100 2.2-2.2 796=100, 75/81=41, 781/3.0=35, 784/2038=25...(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 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2031 from c13no.peaks (7.37, 4.15, 59.94 ppm; 3.93 A): 1 out of 4 assignments used, quality = 1.00: H ILE 100 + HA GLU 99 OK 100 100 100 100 3.5-3.5 3.6=100 H ARG 103 - HA GLU 99 far 0 98 0 - 4.8-5.1 QE PHE 47 - HA PHE 50 far 0 85 0 - 7.3-8.2 H GLU 67 - HA PHE 50 far 0 61 0 - 10.0-11.3 Violated in 0 structures by 0.00 A. Peak 2032 from c13no.peaks (8.48, 4.15, 59.94 ppm; 5.04 A increased from 4.48 A): 1 out of 2 assignments used, quality = 0.90: H GLN 101 + HA GLU 99 OK 90 90 100 100 4.8-5.0 454/3.6=82, 453/3.0=65, 469/5.3=48, 467/2033=46...(13) H GLY 127 - HA GLU 99 far 0 98 0 - 9.5-22.8 Violated in 0 structures by 0.00 A. Peak 2033 from c13no.peaks (8.09, 4.14, 60.10 ppm; 4.34 A): 1 out of 2 assignments used, quality = 0.64: H ALA 102 + HA GLU 99 OK 64 79 100 81 3.9-4.1 2241/3.4=41, 3437/5.3=34, 467/2032=29, 3533/8.3=14...(6) H GLY 106 - HA GLU 99 far 0 52 0 - 9.4-9.7 Violated in 0 structures by 0.00 A. Peak 2034 from c13no.peaks (0.90, 4.15, 59.94 ppm; 4.54 A): 0 out of 5 assignments used, quality = 0.00: QD1 ILE 100 + HA GLU 99 far 0 71 0 - 5.5-6.0 QG2 ILE 100 + HA GLU 99 far 0 100 0 - 6.1-6.1 HB3 LEU 96 + HA GLU 99 far 0 92 0 - 7.6-7.8 QG1 VAL 88 + HA PHE 50 far 0 85 0 - 8.9-10.7 QD1 LEU 118 + HA GLU 99 far 0 65 0 - 9.1-9.8 Violated in 20 structures by 0.69 A. Peak 2035 from c13no.peaks (0.59, 4.15, 59.94 ppm; 4.94 A): 1 out of 1 assignment used, quality = 0.85: QD2 LEU 65 + HA PHE 50 OK 85 85 100 100 4.2-4.6 281/81=87, 2370/3.0=84, 2359/3.0=83, 779/3.0=78...(7) Violated in 0 structures by 0.00 A. Peak 2036 from c13no.peaks (0.46, 4.15, 59.94 ppm; 5.23 A): 0 out of 1 assignment used, quality = 0.00: QD1 LEU 62 + HA PHE 50 far 0 65 0 - 9.3-11.4 Violated in 20 structures by 4.99 A. Peak 2037 from c13no.peaks (2.96, 2.87, 31.29 ppm; 2.50 A): 1 out of 1 assignment used, quality = 1.00: HB2 HIS 51 + HB3 HIS 51 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2038 from c13no.peaks (4.13, 2.87, 31.29 ppm; 4.65 A): 1 out of 1 assignment used, quality = 0.95: HA PHE 50 + HB3 HIS 51 OK 95 97 100 97 4.1-4.1 796/784=75, 2041/1.8=58, 6.4=37, 81/6.4=36 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 2.7-2.7 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 - 7.7-8.9 Violated in 0 structures by 0.00 A. Peak 2041 from c13no.peaks (4.13, 2.96, 31.29 ppm; 5.50 A increased from 4.62 A): 1 out of 1 assignment used, quality = 0.97: HA PHE 50 + HB2 HIS 51 OK 97 97 100 100 5.4-5.5 2038/1.8=96, 796/782=88, 6.4=62, 81/6.4=54 Violated in 5 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: HB2 GLN 64 + HB3 HIS 51 far 0 100 0 - 9.1-10.0 HG2 PRO 97 + HB3 HIS 51 far 0 99 0 - 9.4-11.7 QG GLU 54 + HB3 HIS 51 far 0 93 0 - 9.5-9.8 Violated in 20 structures by 4.01 A. Peak 2043 from c13no.peaks (2.15, 2.87, 31.29 ppm; 5.50 A increased from 4.56 A): 1 out of 2 assignments used, quality = 1.00: QG GLU 53 + HB3 HIS 51 OK 100 100 100 100 5.3-5.4 2086/1.8=82, 2089/4.0=74, 258/5.3=54, 2084/6.1=51...(8) HB3 GLN 64 - HB3 HIS 51 far 0 98 0 - 9.7-11.1 Violated in 0 structures by 0.00 A. Peak 2044 from c13no.peaks (2.02, 2.87, 31.29 ppm; 4.63 A): 0 out of 2 assignments used, quality = 0.00: HB3 PRO 97 + HB3 HIS 51 far 0 98 0 - 8.4-9.9 HG LEU 68 + HB3 HIS 51 far 0 93 0 - 9.0-12.5 Violated in 20 structures by 4.26 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 - 7.5-9.2 HG LEU 96 + HB3 HIS 51 far 0 81 0 - 9.5-9.8 Violated in 20 structures by 2.54 A. Peak 2046 from c13no.peaks (1.62, 2.87, 31.29 ppm; 4.87 A): 1 out of 3 assignments used, quality = 0.97: QB ALA 95 + HB3 HIS 51 OK 97 97 100 100 3.7-4.7 1718/3.0=83, 1727/2054=65, 2051/1.8=58, 787/784=51...(11) QG ARG 48 - HB3 HIS 51 far 0 100 0 - 8.1-10.3 QG ARG 46 - HB3 HIS 51 far 0 71 0 - 8.8-9.8 Violated in 0 structures by 0.00 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: HG2 PRO 97 + HB2 HIS 51 far 0 99 0 - 7.7-10.0 QG GLU 54 + HB2 HIS 51 far 0 93 0 - 8.3-8.6 HB2 GLN 64 + HB2 HIS 51 far 0 100 0 - 9.8-10.7 Violated in 20 structures by 3.35 A. Peak 2048 from c13no.peaks (2.13, 2.96, 31.29 ppm; 5.50 A increased from 4.56 A): 1 out of 1 assignment used, quality = 0.83: QG GLU 53 + HB2 HIS 51 OK 83 83 100 100 5.4-5.4 2086=83, 2043/1.8=63, 2089/4.0=62, 2092/5.3=45...(9) Violated in 0 structures by 0.00 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 - 6.7-8.2 HG3 GLN 101 + HB2 HIS 51 far 0 65 0 - 8.4-10.0 QB GLU 54 + HB2 HIS 51 far 0 99 0 - 9.7-10.0 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 2 assignments used, quality = 0.00: HB3 GLU 53 + HB2 HIS 51 far 0 95 0 - 7.7-8.2 QB ARG 48 + HB2 HIS 51 far 0 100 0 - 8.9-9.8 Violated in 20 structures by 2.43 A. Peak 2051 from c13no.peaks (1.61, 2.96, 31.29 ppm; 5.20 A): 1 out of 3 assignments used, quality = 0.99: QB ALA 95 + HB2 HIS 51 OK 99 99 100 100 3.2-4.0 1718/3.0=91, 792/790=76, 2046/1.8=70, 787/782=60...(11) QG ARG 48 - HB2 HIS 51 far 0 96 0 - 8.4-10.8 HG12 ILE 100 - HB2 HIS 51 far 0 60 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 2052 from c13no.peaks (7.04, 2.87, 31.29 ppm; 4.41 A): 1 out of 3 assignments used, quality = 1.00: HD2 HIS 51 + HB3 HIS 51 OK 100 100 100 100 3.8-3.9 4.0=100 QD PHE 50 - HB3 HIS 51 far 0 95 0 - 5.0-5.4 QE PHE 92 - HB3 HIS 51 far 0 96 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 2054 from c13no.peaks (8.30, 2.87, 31.29 ppm; 4.34 A): 1 out of 1 assignment used, quality = 1.00: H TYR 52 + HB3 HIS 51 OK 100 100 100 100 4.2-4.3 790/1.8=88, 151/3.0=82, 4.6=82, 4.6/784=49...(12) 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 1 assignment used, quality = 0.99: H HIS 51 + HB3 HIS 51 OK 99 99 100 100 2.5-2.7 4.0=97, 782/1.8=76, 796/2038=45, 4.6/2054=37...(10) 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 3 assignments used, quality = 1.00: HD2 HIS 51 + HB2 HIS 51 OK 100 100 100 100 2.7-2.8 4.0=100 QD PHE 50 - HB2 HIS 51 far 0 95 0 - 5.3-5.9 QE PHE 92 - HB2 HIS 51 far 0 96 0 - 8.9-9.8 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 1 assignment used, quality = 0.99: H HIS 51 + HB2 HIS 51 OK 99 99 100 100 3.7-3.8 782=98, 784/1.8=82, 4.6/790=38, 796/2041=32...(9) Violated in 0 structures by 0.00 A. Peak 2058 from c13no.peaks (8.30, 2.96, 31.29 ppm; 4.30 A): 1 out of 1 assignment used, quality = 0.99: H TYR 52 + HB2 HIS 51 OK 99 99 100 100 3.1-3.2 790=95, 151/3.0=81, 2054/1.8=76, 4.6/782=48...(11) 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 2 assignments used, quality = 1.00: QB ALA 95 + QB TYR 52 OK 100 100 100 100 2.5-3.0 1713=100, 1727/791=70, 1717/2.5=70, 1111/1114=50...(17) QG ARG 48 - QB TYR 52 far 0 100 0 - 8.6-10.7 Violated in 0 structures by 0.00 A. Peak 2060 from c13no.peaks (-0.07, 2.78, 39.76 ppm; 4.63 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 96 + QB TYR 52 OK 100 100 100 100 1.9-2.9 1749=100, 252/2.1=96, 240/3.9=67, 3311/1713=53...(11) Violated in 0 structures by 0.00 A. Peak 2061 from c13no.peaks (3.81, 2.78, 39.76 ppm; 4.82 A): 1 out of 7 assignments used, quality = 0.99: HD2 PRO 97 + QB TYR 52 OK 99 99 100 100 2.8-3.8 40/2.1=98, ~241=71, 1.8/3382=67, 1751/1749=64...(12) HA GLU 54 - QB TYR 52 far 0 85 0 - 6.0-6.3 HA2 GLY 94 - QB TYR 52 far 0 73 0 - 7.0-7.6 HD3 PRO 98 - QB TYR 52 far 0 76 0 - 7.9-8.5 HD3 PRO 58 - QB TYR 52 far 0 100 0 - 7.9-8.3 HA ARG 48 - QB TYR 52 far 0 78 0 - 8.8-9.7 HA GLU 113 - QB TYR 52 far 0 93 0 - 9.7-10.4 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 7 assignments used, quality = 0.40: QB ALA 117 + HA GLU 114 OK 40 59 100 68 2.5-3.1 1296/577=50, ~1292=19, 1693/6.4=14, 5.6/3882=9 QB ALA 63 - HA GLN 64 far 0 62 0 - 3.7-3.9 HB3 LEU 68 - HA GLN 64 far 0 50 0 - 4.8-6.9 HB2 LEU 96 - HA TYR 52 far 0 99 0 - 7.5-8.3 HG3 ARG 70 - HA GLN 64 far 0 67 0 - 8.0-10.3 QB ALA 63 - HA TYR 52 far 0 95 0 - 8.6-9.5 QG ARG 108 - HA GLU 114 far 0 65 0 - 9.7-11.2 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 1 assignment used, quality = 0.98: QD TYR 52 + QB TYR 52 OK 98 98 100 100 2.1-2.2 2.1=100 Violated in 0 structures by 0.00 A. Peak 2064 from c13no.peaks (6.55, 2.78, 39.76 ppm; 4.65 A): 1 out of 1 assignment used, quality = 1.00: QE TYR 52 + QB TYR 52 OK 100 100 100 100 3.9-4.0 3.9=100 Violated in 0 structures by 0.00 A. Peak 2065 from c13no.peaks (7.30, 2.78, 39.76 ppm; 5.09 A): 1 out of 1 assignment used, quality = 0.97: QE PHE 50 + QB TYR 52 OK 97 97 100 100 3.3-4.0 72/2.5=92, 60/2.1=90, 262=84, 1723/1713=70...(11) 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 1 assignment used, quality = 1.00: H TYR 52 + QB TYR 52 OK 100 100 100 100 2.1-2.2 3.4=100 Violated in 0 structures by 0.00 A. Peak 2067 from c13no.peaks (8.45, 2.78, 39.76 ppm; 4.59 A): 1 out of 2 assignments used, quality = 1.00: H GLU 53 + QB TYR 52 OK 100 100 100 100 3.6-3.8 4.0=100 H GLU 54 - QB TYR 52 far 0 93 0 - 5.0-5.7 Violated in 0 structures by 0.00 A. Peak 2068 from c13no.peaks (6.55, 4.10, 59.08 ppm; 5.06 A increased from 4.76 A): 1 out of 1 assignment used, quality = 1.00: QE TYR 52 + HA TYR 52 OK 100 100 100 100 4.6-4.9 2.2/41=100, 5.7=71, ~62=54, ~149=52...(11) 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 1 assignment used, quality = 0.92: QD TYR 52 + HA TYR 52 OK 92 92 100 100 2.3-3.0 3.7=100 Violated in 0 structures by 0.00 A. Peak 2070 from c13no.peaks (7.03, 4.10, 59.08 ppm; 4.65 A): 1 out of 6 assignments used, quality = 0.96: QD PHE 50 + HA TYR 52 OK 96 97 100 100 3.9-4.6 2.2/2071=85, ~262=52, 1722/1717=46, ~2065=42...(10) QE PHE 92 - HA TYR 52 far 16 93 18 - 4.2-5.3 HD2 HIS 51 - HA TYR 52 far 0 100 0 - 4.8-4.8 QD PHE 50 - HA GLN 64 far 0 64 0 - 5.6-6.4 QE PHE 92 - HA GLU 114 far 0 59 0 - 6.7-7.9 QE PHE 92 - HA GLN 64 far 0 61 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 2071 from c13no.peaks (7.30, 4.10, 59.08 ppm; 4.11 A): 1 out of 2 assignments used, quality = 0.99: QE PHE 50 + HA TYR 52 OK 99 100 100 100 2.3-3.1 72=78, 262/2.5=67, 2.2/2070=58, 60/41=56...(9) QE PHE 50 - HA GLN 64 far 0 69 0 - 4.8-5.8 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 - 8.6-9.3 Violated in 0 structures by 0.00 A. Peak 2073 from c13no.peaks (8.45, 4.10, 59.08 ppm; 3.24 A): 1 out of 2 assignments used, quality = 0.99: H GLU 53 + HA TYR 52 OK 99 100 100 99 2.1-2.2 799=94, 61/41=46, 2093/2084=32, 797/2071=20...(7) H GLU 54 - HA TYR 52 far 0 93 0 - 5.4-5.9 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 3 assignments used, quality = 0.96: QB ALA 116 + HA ALA 117 OK 96 96 100 100 3.8-3.9 1624=98, 1294/2.9=79, 856/868=42, 850/845=38...(8) QG2 THR 56 - HA GLU 53 far 2 65 3 - 4.2-4.7 QB ALA 116 - HA GLU 53 far 0 98 0 - 9.7-10.1 Violated in 0 structures by 0.00 A. Peak 2076 from c13no.peaks (1.79, 2.15, 36.37 ppm; 2.72 A): 1 out of 3 assignments used, quality = 1.00: HB3 GLU 53 + QG GLU 53 OK 100 100 100 100 2.4-2.4 2.5=100 HG2 ARG 123 - QG GLU 53 far 0 63 0 - 9.8-11.4 HB ILE 100 - QG GLU 53 far 0 81 0 - 9.9-10.7 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 1 assignment used, quality = 0.00: QB ALA 55 + QG GLU 53 far 0 99 0 - 4.3-4.6 Violated in 20 structures by 0.89 A. Peak 2078 from c13no.peaks (1.29, 2.15, 36.37 ppm; 3.94 A): 1 out of 3 assignments used, quality = 0.99: QG2 THR 56 + QG GLU 53 OK 99 99 100 100 1.9-2.4 2.1/2103=68, 2081/2.5=60, 1766=56, 2082/2.5=53...(13) HG3 GLN 91 - QG GLU 53 far 0 96 0 - 8.6-11.4 HB3 LEU 62 - QG GLU 53 far 0 76 0 - 9.8-10.5 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 53 far 0 87 0 - 8.7-9.2 QG1 VAL 88 + QG GLU 53 far 0 97 0 - 8.8-10.5 HB3 LEU 96 + QG GLU 53 far 0 100 0 - 9.5-10.0 Violated in 20 structures by 2.86 A. Peak 2080 from c13no.peaks (2.15, 1.79, 30.22 ppm; 2.89 A): 1 out of 4 assignments used, quality = 1.00: QG GLU 53 + HB3 GLU 53 OK 100 100 100 100 2.4-2.4 2.5=100 HG3 MET 83 - HG2 ARG 78 far 0 76 0 - 5.2-6.5 HB2 GLU 60 - HB3 GLU 53 far 0 57 0 - 6.0-7.3 HB3 GLN 64 - HB3 GLU 53 far 0 92 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 2081 from c13no.peaks (1.30, 1.79, 30.22 ppm; 4.16 A): 1 out of 2 assignments used, quality = 0.93: QG2 THR 56 + HB3 GLU 53 OK 93 93 100 100 2.3-3.4 2078/2.5=70, 2082/1.8=68, 2.1/2101=60, ~2103=43...(10) Violated in 0 structures by 0.00 A. Peak 2082 from c13no.peaks (1.30, 1.97, 30.22 ppm; 4.48 A increased from 4.22 A): 1 out of 4 assignments used, quality = 0.93: QG2 THR 56 + HB2 GLU 53 OK 93 93 100 100 3.7-4.5 2081/1.8=85, 2078/2.5=78, ~2101=52, ~2103=50...(11) ?HB3 LEU 73 - QB ARG 70 far 5 71 8 - 4.0-5.1 HB3 LEU 62 - QB ARG 70 far 0 72 0 - 9.1-9.9 HG3 GLN 91 - QB ARG 70 far 0 70 0 - 9.5-11.5 Violated in 1 structures by 0.00 A. Peak 2083 from c13no.peaks (1.54, 1.97, 30.22 ppm; 3.43 A): 1 out of 4 assignments used, quality = 0.72: HG3 ARG 70 + QB ARG 70 OK 72 72 100 100 2.1-2.2 2.5=100 QB ALA 63 - QB ARG 70 far 0 86 0 - 7.4-8.1 HB3 ARG 78 - QB ARG 70 far 0 72 0 - 8.2-9.9 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 = 0.99: HA TYR 52 + QG GLU 53 OK 99 100 100 99 3.2-3.4 2073/2093=71, 41/2088=50, 5.4/96=41, 6.2=31...(10) HD2 PRO 58 - QG GLU 53 far 0 98 0 - 7.2-7.6 HA GLN 64 - QG GLU 53 far 0 83 0 - 8.7-9.1 Violated in 0 structures by 0.00 A. Peak 2085 from c13no.peaks (3.83, 2.15, 36.37 ppm; 5.50 A increased from 5.18 A): 1 out of 4 assignments used, quality = 1.00: HA GLU 54 + QG GLU 53 OK 100 100 100 100 5.2-5.5 2182/3.3=80, 6.1=72, 2186/814=65, 2183/2087=62...(15) HD2 PRO 97 - QG GLU 53 far 0 99 0 - 7.0-7.9 HD3 PRO 58 - QG GLU 53 far 0 97 0 - 7.8-8.1 QA GLY 128 - QG GLU 53 far 0 96 0 - 8.8-22.1 Violated in 1 structures by 0.00 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 = 1.00: HB2 HIS 51 + QG GLU 53 OK 100 100 100 100 5.4-5.4 2048=83, 1.8/2043=82, 4.0/2089=74, 5.3/258=58...(9) Violated in 0 structures by 0.00 A. Peak 2087 from c13no.peaks (6.55, 2.15, 36.37 ppm; 5.50 A increased from 5.20 A): 1 out of 1 assignment used, quality = 0.99: QE TYR 52 + QG GLU 53 OK 99 99 100 100 5.0-5.5 2.2/2088=89, 236/2078=67, 2068/2084=64, 2183/2085=62...(12) Violated in 7 structures by 0.01 A. Peak 2088 from c13no.peaks (6.82, 2.15, 36.37 ppm; 4.86 A increased from 4.58 A): 1 out of 1 assignment used, quality = 0.99: QD TYR 52 + QG GLU 53 OK 99 99 100 100 3.9-4.7 61/2093=80, 41/2084=77, 244/1607=75, 2.2/2087=61...(14) Violated in 0 structures by 0.00 A. Peak 2089 from c13no.peaks (7.04, 2.15, 36.37 ppm; 4.47 A increased from 4.21 A): 1 out of 3 assignments used, quality = 0.97: HD2 HIS 51 + QG GLU 53 OK 97 100 100 97 4.1-4.2 67/96=67, 4.2/258=51, 4.0/2086=40, 4.0/2043=40...(7) QD PHE 50 - QG GLU 53 far 0 93 0 - 4.9-5.4 QE PHE 92 - QG GLU 53 far 0 97 0 - 5.9-6.8 Violated in 0 structures by 0.00 A. Peak 2090 from c13no.peaks (7.27, 2.15, 36.37 ppm; 5.27 A): 1 out of 2 assignments used, quality = 0.75: QE PHE 50 + QG GLU 53 OK 75 76 100 98 3.6-4.1 266/1607=61, 797/2093=52, 72/2084=44, 265=38...(8) QD PHE 47 - QG GLU 53 far 0 73 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 2091 from c13no.peaks (7.73, 2.15, 36.37 ppm; 4.12 A): 1 out of 3 assignments used, quality = 0.94: H THR 56 + QG GLU 53 OK 94 95 100 100 3.6-4.0 814=91, 2119/2103=52, 2096/2.5=52, 2094/2.5=51...(9) H HIS 51 - QG GLU 53 far 0 100 0 - 4.3-4.9 H ALA 63 - QG GLU 53 far 0 100 0 - 8.4-8.9 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 2 assignments used, quality = 1.00: HE1 HIS 51 + QG GLU 53 OK 100 100 100 100 2.9-3.4 258=90, 259/2.5=84, 260/2.5=69, 4.2/2089=58...(7) H GLN 64 - QG GLU 53 far 0 68 0 - 7.5-7.9 Violated in 0 structures by 0.00 A. Peak 2093 from c13no.peaks (8.45, 2.15, 36.37 ppm; 3.42 A): 1 out of 2 assignments used, quality = 1.00: H GLU 53 + QG GLU 53 OK 100 100 100 100 1.9-2.1 801=62, 3.0/96=57, 2095/2.5=55, 2097/2.5=52...(15) H GLU 54 - QG GLU 53 far 0 97 0 - 4.6-4.7 Violated in 0 structures by 0.00 A. Peak 2094 from c13no.peaks (7.74, 1.79, 30.22 ppm; 4.86 A): 1 out of 2 assignments used, quality = 0.85: H THR 56 + HB3 GLU 53 OK 85 85 100 100 2.5-3.0 816=85, 2091/2.5=84, 2096/1.8=73, 4.0/2081=65...(9) H HIS 51 - HB3 GLU 53 far 0 97 0 - 7.4-8.1 Violated in 0 structures by 0.00 A. Peak 2095 from c13no.peaks (8.46, 1.79, 30.22 ppm; 3.61 A): 1 out of 2 assignments used, quality = 0.99: H GLU 53 + HB3 GLU 53 OK 99 99 100 100 3.3-3.6 3.9=81, 2097/1.8=69, 2093/2.5=65, 4.5/1343=28...(10) H GLU 54 - HB3 GLU 53 far 13 89 15 - 3.6-3.9 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 3 assignments used, quality = 0.99: H THR 56 + HB2 GLU 53 OK 99 99 100 100 4.1-4.7 815=91, 2091/2.5=83, 816/1.8=79, 1707/1709=70...(7) H HIS 51 - HB2 GLU 53 far 0 100 0 - 6.2-7.2 H ALA 63 - QB ARG 70 far 0 86 0 - 9.3-10.0 Violated in 0 structures by 0.00 A. Peak 2097 from c13no.peaks (8.46, 1.97, 30.22 ppm; 3.74 A increased from 3.52 A): 1 out of 3 assignments used, quality = 0.99: H GLU 53 + HB2 GLU 53 OK 99 99 100 100 3.5-3.7 3.9=90, 2095/1.8=77, 2093/2.5=69, ~96=29...(8) H GLU 54 - HB2 GLU 53 far 7 89 8 - 3.8-4.2 H ARG 44 - QB ARG 70 far 0 46 0 - 8.4-9.8 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 = 0.53: H GLN 71 + QB ARG 70 OK 53 53 100 99 2.3-3.4 4.0=82, 222/3.3=39, 285/2.5=33, 273/3.3=29...(16) H ARG 74 - QB ARG 70 far 4 74 5 - 3.4-4.8 Violated in 0 structures by 0.00 A. Peak 2100 from c13no.peaks (8.46, 4.23, 55.13 ppm; 3.39 A): 2 out of 2 assignments used, quality = 1.00: H GLU 53 + HA GLU 53 OK 99 99 100 100 2.9-2.9 3.0=100 H GLU 54 + HA GLU 53 OK 86 89 100 98 2.1-2.2 718=87, 4.4/96=35, 4.7/3905=30, 3.0/2182=30...(8) Violated in 0 structures by 0.00 A. Peak 2101 from c13no.peaks (1.80, 4.29, 69.72 ppm; 4.58 A): 1 out of 1 assignment used, quality = 0.97: HB3 GLU 53 + HB THR 56 OK 97 97 100 100 3.4-3.9 2.5/2103=80, 2081/2.1=80, ~2082=55, ~2078=53...(9) Violated in 0 structures by 0.00 A. Peak 2102 from c13no.peaks (2.00, 4.29, 69.72 ppm; 4.06 A): 0 out of 4 assignments used, quality = 0.00: HB3 GLU 60 + HB THR 56 far 0 98 0 - 4.7-5.7 HB2 GLU 53 + HB THR 56 far 0 78 0 - 4.8-5.4 QB GLU 54 + HB THR 56 far 0 78 0 - 7.0-7.2 HB3 PRO 126 + HB THR 56 far 0 93 0 - 9.7-21.9 Violated in 20 structures by 0.64 A. Peak 2103 from c13no.peaks (2.15, 4.29, 69.72 ppm; 4.01 A): 1 out of 3 assignments used, quality = 0.99: QG GLU 53 + HB THR 56 OK 99 100 100 99 3.5-4.0 2078/2.1=72, 2.5/2101=54, 2091/2119=48, ~2081=38...(8) HB2 GLU 60 - HB THR 56 far 0 78 0 - 4.5-4.7 HB3 GLN 64 - HB THR 56 far 0 99 0 - 8.4-9.7 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 1 assignment used, quality = 0.00: HG2 GLU 60 + HB THR 56 far 0 100 0 - 5.3-5.6 Violated in 20 structures by 1.28 A. Peak 2105 from c13no.peaks (2.37, 4.29, 69.72 ppm; 4.34 A): 1 out of 1 assignment used, quality = 0.94: HG3 GLU 60 + HB THR 56 OK 94 95 100 100 3.6-3.8 1765/2.1=83, ~2231=58, ~1767=45, ~2233=42...(12) Violated in 0 structures by 0.00 A. Peak 2106 from c13no.peaks (1.44, 4.25, 63.14 ppm; 4.28 A): 1 out of 1 assignment used, quality = 1.00: QB ALA 55 + HA THR 56 OK 100 100 100 100 3.9-4.0 4.6=81, 1707/3.0=76, 826/3.6=51, 5.5/704=41...(8) Violated in 0 structures by 0.00 A. Peak 2107 from c13no.peaks (2.15, 4.25, 63.14 ppm; 4.84 A increased from 4.55 A): 1 out of 2 assignments used, quality = 0.76: HB2 GLU 60 + HA THR 56 OK 76 78 98 100 4.3-4.9 1.8/2109=67, 3.0/2108=63, 2236/3.2=62, ~1767=58...(11) QG GLU 53 - HA THR 56 far 0 100 0 - 5.5-5.8 Violated in 1 structures by 0.00 A. Peak 2108 from c13no.peaks (2.35, 4.25, 63.14 ppm; 5.02 A): 1 out of 1 assignment used, quality = 1.00: HG3 GLU 60 + HA THR 56 OK 100 100 100 100 4.3-4.7 2229/3.2=83, 3.0/2107=70, 3.0/2109=61, 2105/110=60...(12) Violated in 0 structures by 0.00 A. Peak 2109 from c13no.peaks (1.99, 4.25, 63.14 ppm; 5.36 A increased from 5.04 A): 1 out of 5 assignments used, quality = 0.95: HB3 GLU 60 + HA THR 56 OK 95 95 100 100 4.7-5.1 1767/704=93, 1.8/2107=91, 3.0/2108=74, ~2465=66...(11) QB GLU 54 - HA THR 56 far 0 68 0 - 6.6-6.8 HB2 GLU 53 - HA THR 56 far 0 87 0 - 6.6-7.3 HB3 PRO 126 - HA THR 56 far 0 97 0 - 8.1-20.0 QB ARG 123 - HA THR 56 far 0 87 0 - 9.5-10.7 Violated in 0 structures by 0.00 A. Peak 2110 from c13no.peaks (1.84, 4.25, 63.14 ppm; 5.28 A): 0 out of 1 assignment used, quality = 0.00: HG2 ARG 123 + HA THR 56 far 0 89 0 - 9.5-12.1 Violated in 20 structures by 5.71 A. Peak 2111 from c13no.peaks (3.84, 4.25, 63.14 ppm; 4.83 A): 0 out of 4 assignments used, quality = 0.00: QA GLY 128 + HA THR 56 far 0 100 0 - 5.2-22.6 HA GLU 54 + HA THR 56 far 0 97 0 - 6.0-6.1 HD3 PRO 58 + HA THR 56 far 0 68 0 - 7.0-7.0 HD2 PRO 126 + HA THR 56 far 0 85 0 - 8.1-20.3 Violated in 19 structures by 0.79 A. Peak 2112 from c13no.peaks (1.89, 1.43, 19.52 ppm; 3.64 A): 0 out of 2 assignments used, quality = 0.00: QB ALA 61 + QB ALA 55 far 0 100 0 - 6.5-7.4 HB2 ARG 124 + QB ALA 55 far 0 100 0 - 8.8-13.0 Violated in 20 structures by 3.27 A. Peak 2113 from c13no.peaks (3.83, 1.43, 19.52 ppm; 5.20 A increased from 4.63 A): 1 out of 5 assignments used, quality = 1.00: HA GLU 54 + QB ALA 55 OK 100 100 100 100 4.9-4.9 4.8=100 QA GLY 128 - QB ALA 55 far 5 99 5 - 3.6-19.5 HD2 PRO 126 - QB ALA 55 far 0 98 0 - 6.3-16.8 HD3 PRO 58 - QB ALA 55 far 0 90 0 - 8.0-8.2 HD2 PRO 97 - QB ALA 55 far 0 95 0 - 8.6-9.5 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 1 assignment used, quality = 0.00: QG2 THR 56 + HA ALA 55 far 0 85 0 - 5.2-5.4 Violated in 20 structures by 1.07 A. Peak 2115 from c13no.peaks (2.01, 4.28, 53.77 ppm; 4.57 A): 1 out of 2 assignments used, quality = 0.99: QB GLU 54 + HA ALA 55 OK 99 100 100 99 3.9-4.0 4.8=87, 808/3.0=79, 2.5/2117=60, 822/2124=33 HB3 GLU 60 - HA ALA 55 far 0 97 0 - 8.5-9.3 Violated in 0 structures by 0.00 A. Peak 2116 from c13no.peaks (1.92, 4.28, 53.77 ppm; 5.18 A): 0 out of 3 assignments used, quality = 0.00: HB3 GLU 125 + HA ALA 55 far 2 95 3 - 5.2-16.4 QB ALA 61 + HA ALA 55 far 0 60 0 - 8.1-9.0 HB2 ARG 124 + HA ALA 55 far 0 71 0 - 8.3-13.5 Violated in 19 structures by 2.69 A. Peak 2117 from c13no.peaks (3.83, 4.28, 53.77 ppm; 5.04 A increased from 4.74 A): 1 out of 4 assignments used, quality = 1.00: HA GLU 54 + HA ALA 55 OK 100 100 100 100 4.7-4.9 5.3=84, 2.5/2115=81, 813/3.6=63, ~808=53...(10) QA GLY 128 - HA ALA 55 far 2 99 3 - 4.0-21.3 HD2 PRO 126 - HA ALA 55 far 0 98 0 - 5.6-17.8 HD3 PRO 58 - HA ALA 55 far 0 90 0 - 8.0-8.4 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 2 assignments used, quality = 0.62: H GLY 57 + HB THR 56 OK 62 63 100 99 4.0-4.1 4.3=86, 3.6/110=74, 827/2.1=47, 4.6/2119=44...(8) HE21 GLN 64 - HB THR 56 far 0 99 0 - 5.6-6.4 Violated in 1 structures by 0.00 A. Peak 2119 from c13no.peaks (7.73, 4.29, 69.72 ppm; 3.77 A): 1 out of 3 assignments used, quality = 0.87: H THR 56 + HB THR 56 OK 87 87 100 100 2.6-2.8 4.0=81, 3.0/110=77, 1773/2.1=65, 2091/2103=40...(9) H HIS 51 - HB THR 56 far 0 98 0 - 9.0-9.9 H ALA 63 - HB THR 56 far 0 99 0 - 9.3-10.0 Violated in 0 structures by 0.00 A. Peak 2120 from c13no.peaks (8.47, 4.29, 69.72 ppm; 5.50 A increased from 4.82 A): 1 out of 3 assignments used, quality = 0.73: H GLU 53 + HB THR 56 OK 73 83 93 95 5.2-5.6 3.9/2101=74, 4.5/2103=74, 1775/2.1=21, 159/4.3=13 H GLN 59 - HB THR 56 far 0 78 0 - 8.6-8.8 H GLY 127 - HB THR 56 far 0 78 0 - 9.8-23.4 Violated in 16 structures by 0.04 A. Peak 2122 from c13no.peaks (7.64, 4.25, 63.14 ppm; 3.66 A): 1 out of 2 assignments used, quality = 0.81: H GLY 57 + HA THR 56 OK 81 81 100 100 3.4-3.4 3.6=100 HE21 GLN 64 - HA THR 56 far 0 92 0 - 6.9-7.8 Violated in 0 structures by 0.00 A. Peak 2123 from c13no.peaks (7.72, 4.25, 63.14 ppm; 3.75 A): 1 out of 2 assignments used, quality = 1.00: H THR 56 + HA THR 56 OK 100 100 100 100 2.9-2.9 3.0=100 H ALA 63 - HA THR 56 far 0 99 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 2124 from c13no.peaks (7.59, 4.28, 53.77 ppm; 4.82 A): 1 out of 1 assignment used, quality = 0.79: H GLY 57 + HA ALA 55 OK 79 81 100 99 4.2-4.4 826/2.1=65, 821/2117=43, 819/5.4=43, 822/4.8=40...(10) 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 1 assignment used, quality = 1.00: H THR 56 + HA ALA 55 OK 100 100 100 100 3.5-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 2126 from c13no.peaks (8.41, 4.28, 53.77 ppm; 3.97 A): 1 out of 1 assignment used, quality = 0.99: H ALA 55 + HA ALA 55 OK 99 99 100 100 2.8-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 2127 from c13no.peaks (7.62, 4.42, 45.43 ppm; 4.11 A): 1 out of 3 assignments used, quality = 1.00: H GLY 57 + HA2 GLY 57 OK 100 100 100 100 2.4-2.4 2.9=100 HE21 GLN 59 - HA2 GLY 57 far 0 100 0 - 6.3-6.8 H LEU 122 - HA2 GLY 57 far 0 60 0 - 9.6-10.4 Violated in 0 structures by 0.00 A. Peak 2128 from c13no.peaks (7.62, 4.21, 45.43 ppm; 3.99 A): 1 out of 3 assignments used, quality = 0.99: H GLY 57 + HA3 GLY 57 OK 99 99 100 100 2.9-2.9 2.9=100 HE21 GLN 59 - HA3 GLY 57 far 0 100 0 - 6.0-6.7 HE21 GLN 64 - HA3 GLY 57 far 0 60 0 - 8.0-8.8 Violated in 0 structures by 0.00 A. Peak 2129 from c13no.peaks (8.46, 4.21, 45.43 ppm; 5.14 A): 1 out of 4 assignments used, quality = 0.60: H GLN 59 + HA3 GLY 57 OK 60 60 100 99 3.7-4.0 2130/1.8=90, 831=53, 5.6/2147=49, 834/3.7=45...(7) H GLY 127 - HA3 GLY 57 far 0 60 0 - 6.2-18.7 H GLU 53 - HA3 GLY 57 far 0 95 0 - 6.7-7.0 H GLU 54 - HA3 GLY 57 far 0 73 0 - 7.1-7.3 Violated in 0 structures by 0.00 A. Peak 2130 from c13no.peaks (8.46, 4.42, 45.43 ppm; 4.68 A): 1 out of 4 assignments used, quality = 0.58: H GLN 59 + HA2 GLY 57 OK 58 60 100 97 4.4-4.5 2129/1.8=68, 170=55, 832/3.7=40, 834/3.7=39...(7) H GLU 54 - HA2 GLY 57 far 0 73 0 - 5.6-6.0 H GLY 127 - HA2 GLY 57 far 0 60 0 - 5.8-18.2 H GLU 53 - HA2 GLY 57 far 0 95 0 - 5.9-6.3 Violated in 0 structures by 0.00 A. Peak 2131 from c13no.peaks (0.97, 2.39, 33.13 ppm; 4.11 A): 1 out of 2 assignments used, quality = 0.99: QG2 VAL 119 + HB2 PRO 58 OK 99 99 100 100 2.5-3.8 2140/1.8=77, 1760/3.0=60, 2.1/2133=52, 1758/3.0=52...(15) HG LEU 65 - HB2 PRO 58 far 0 100 0 - 8.8-10.0 Violated in 0 structures by 0.00 A. Peak 2132 from c13no.peaks (1.25, 2.39, 33.13 ppm; 4.18 A): 1 out of 1 assignment used, quality = 1.00: QB ALA 116 + HB2 PRO 58 OK 100 100 100 100 1.9-2.0 1620/1.8=92, 1621/2.3=74, 2.1/2136=69, 1625/2.3=60...(19) Violated in 0 structures by 0.00 A. Peak 2133 from c13no.peaks (1.09, 2.39, 33.13 ppm; 4.95 A increased from 4.66 A): 1 out of 2 assignments used, quality = 1.00: QG1 VAL 119 + HB2 PRO 58 OK 100 100 100 100 2.5-4.7 2.1/2131=92, 2139/1.8=86, 174/168=81, 163/156=72...(16) QG2 VAL 88 - HB2 PRO 58 far 0 85 0 - 9.6-10.1 Violated in 0 structures by 0.00 A. Peak 2134 from c13no.peaks (3.82, 2.39, 33.13 ppm; 4.50 A): 1 out of 5 assignments used, quality = 1.00: HD3 PRO 58 + HB2 PRO 58 OK 100 100 100 100 4.0-4.0 3.0=100 HA GLU 113 - HB2 PRO 58 far 0 87 0 - 5.5-6.2 HA GLU 54 - HB2 PRO 58 far 0 92 0 - 6.6-7.1 QA GLY 128 - HB2 PRO 58 far 0 78 0 - 8.4-20.5 HD2 PRO 97 - HB2 PRO 58 far 0 100 0 - 8.8-9.9 Violated in 0 structures by 0.00 A. Peak 2135 from c13no.peaks (4.10, 2.39, 33.13 ppm; 4.53 A): 1 out of 4 assignments used, quality = 0.97: HD2 PRO 58 + HB2 PRO 58 OK 97 97 100 100 3.9-3.9 3.0=100 HA TYR 52 - HB2 PRO 58 far 0 100 0 - 7.3-7.9 HA GLU 114 - HB2 PRO 58 far 0 93 0 - 8.0-8.1 HA ALA 63 - HB2 PRO 58 far 0 100 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 2136 from c13no.peaks (3.92, 2.39, 33.13 ppm; 4.32 A): 1 out of 3 assignments used, quality = 1.00: HA ALA 116 + HB2 PRO 58 OK 100 100 100 100 2.0-2.4 2.1/2132=76, 117/168=65, ~1620=63, ~2138=60...(16) HA ALA 115 - HB2 PRO 58 far 0 96 0 - 6.7-7.1 HA LEU 89 - HB2 PRO 58 far 0 97 0 - 8.7-10.1 Violated in 0 structures by 0.00 A. Peak 2137 from c13no.peaks (4.16, 2.39, 33.13 ppm; 4.25 A): 0 out of 0 assignments used, quality = 0.00: Peak 2138 from c13no.peaks (1.25, 2.07, 33.13 ppm; 3.67 A): 1 out of 2 assignments used, quality = 0.99: QB ALA 116 + HB3 PRO 58 OK 99 99 100 100 3.3-3.5 1620=99, 1621/2.3=59, 2132/1.8=59, 1625/2.3=45...(18) QG2 THR 56 - HB3 PRO 58 far 0 60 0 - 6.1-6.3 Violated in 0 structures by 0.00 A. Peak 2139 from c13no.peaks (1.10, 2.07, 33.13 ppm; 4.38 A): 1 out of 1 assignment used, quality = 0.98: QG1 VAL 119 + HB3 PRO 58 OK 98 98 100 100 2.0-4.1 2.1/2140=81, 174/170=62, 2133/1.8=60, 163/159=56...(15) Violated in 0 structures by 0.00 A. Peak 2140 from c13no.peaks (0.97, 2.07, 33.13 ppm; 4.05 A): 1 out of 2 assignments used, quality = 0.99: QG2 VAL 119 + HB3 PRO 58 OK 99 99 100 100 1.9-2.5 2131/1.8=74, 2.1/2139=64, 1760/3.0=59, 1758/3.0=50...(15) HG LEU 65 - HB3 PRO 58 far 0 100 0 - 9.2-10.4 Violated in 0 structures by 0.00 A. Peak 2141 from c13no.peaks (3.82, 2.07, 33.13 ppm; 4.21 A): 1 out of 6 assignments used, quality = 1.00: HD3 PRO 58 + HB3 PRO 58 OK 100 100 100 100 3.9-3.9 3.0=100 HA GLU 54 - HB3 PRO 58 far 0 92 0 - 5.1-5.7 HA GLU 113 - HB3 PRO 58 far 0 87 0 - 7.2-7.9 HD2 PRO 97 - HB3 PRO 58 far 0 100 0 - 7.3-8.3 QA GLY 128 - HB3 PRO 58 far 0 78 0 - 8.5-19.8 HD2 PRO 126 - HB3 PRO 58 far 0 99 0 - 9.9-15.9 Violated in 0 structures by 0.00 A. Peak 2142 from c13no.peaks (4.10, 2.07, 33.13 ppm; 4.23 A): 1 out of 3 assignments used, quality = 1.00: HD2 PRO 58 + HB3 PRO 58 OK 100 100 100 100 3.0-3.0 3.0=100 HA TYR 52 - HB3 PRO 58 far 0 100 0 - 6.3-7.1 HA GLU 114 - HB3 PRO 58 far 0 98 0 - 9.1-9.4 Violated in 0 structures by 0.00 A. Peak 2143 from c13no.peaks (2.08, 4.09, 50.28 ppm; 4.14 A): 1 out of 5 assignments used, quality = 0.99: HB3 PRO 58 + HD2 PRO 58 OK 99 99 100 100 3.0-3.0 3.0=100 QG PRO 126 - HD2 PRO 58 far 0 93 0 - 4.7-15.0 HB2 GLU 125 - HD2 PRO 58 far 0 76 0 - 5.0-14.7 QB GLN 59 - HD2 PRO 58 far 0 63 0 - 5.5-5.9 HG3 PRO 97 - HD2 PRO 58 far 0 87 0 - 8.5-9.8 Violated in 0 structures by 0.00 A. Peak 2144 from c13no.peaks (2.40, 4.09, 50.28 ppm; 4.36 A): 1 out of 2 assignments used, quality = 1.00: HB2 PRO 58 + HD2 PRO 58 OK 100 100 100 100 3.9-3.9 3.0=100 HG2 GLU 60 - HD2 PRO 58 far 0 99 0 - 9.0-9.2 Violated in 0 structures by 0.00 A. Peak 2145 from c13no.peaks (0.97, 4.09, 50.28 ppm; 4.55 A): 1 out of 1 assignment used, quality = 0.99: QG2 VAL 119 + HD2 PRO 58 OK 99 99 100 100 3.0-3.6 1760=98, 1758/1.8=77, 2140/3.0=73, 2131/3.0=72...(10) Violated in 0 structures by 0.00 A. Peak 2146 from c13no.peaks (3.82, 4.09, 50.28 ppm; 3.21 A): 1 out of 6 assignments used, quality = 1.00: HD3 PRO 58 + HD2 PRO 58 OK 100 100 100 100 1.8-1.8 1.8=100 HA GLU 54 - HD2 PRO 58 far 0 92 0 - 3.6-4.0 QA GLY 128 - HD2 PRO 58 far 0 78 0 - 6.3-18.0 HD2 PRO 126 - HD2 PRO 58 far 0 99 0 - 7.3-14.9 HD2 PRO 97 - HD2 PRO 58 far 0 100 0 - 8.4-9.4 HA GLU 113 - HD2 PRO 58 far 0 87 0 - 9.2-10.0 Violated in 0 structures by 0.00 A. Peak 2147 from c13no.peaks (4.22, 4.09, 50.28 ppm; 3.69 A): 1 out of 5 assignments used, quality = 0.89: HA3 GLY 57 + HD2 PRO 58 OK 89 90 100 99 3.4-3.5 3.7=98, 831/832=38 HA ALA 117 - HD2 PRO 58 far 0 89 0 - 6.7-7.3 HA THR 56 - HD2 PRO 58 far 0 60 0 - 7.3-7.4 HA GLU 53 - HD2 PRO 58 far 0 98 0 - 7.6-7.9 HA GLU 60 - HD2 PRO 58 far 0 100 0 - 8.1-8.3 Violated in 0 structures by 0.00 A. Peak 2148 from c13no.peaks (4.43, 4.09, 50.28 ppm; 3.81 A): 1 out of 2 assignments used, quality = 0.99: HA2 GLY 57 + HD2 PRO 58 OK 99 99 100 100 2.3-2.3 3.7=100 HA PRO 126 - HD2 PRO 58 far 0 99 0 - 5.1-15.9 Violated in 0 structures by 0.00 A. Peak 2149 from c13no.peaks (4.61, 4.09, 50.28 ppm; 4.72 A): 1 out of 2 assignments used, quality = 1.00: HA PRO 58 + HD2 PRO 58 OK 100 100 100 100 3.6-3.6 3.6=100 HA GLU 125 - HD2 PRO 58 far 0 87 0 - 7.4-14.0 Violated in 0 structures by 0.00 A. Peak 2150 from c13no.peaks (4.10, 3.81, 50.28 ppm; 3.02 A): 1 out of 2 assignments used, quality = 1.00: HD2 PRO 58 + HD3 PRO 58 OK 100 100 100 100 1.8-1.8 1.8=100 HA TYR 52 - HD3 PRO 58 far 0 100 0 - 8.4-9.0 Violated in 0 structures by 0.00 A. Peak 2151 from c13no.peaks (4.43, 3.81, 50.28 ppm; 3.86 A): 1 out of 2 assignments used, quality = 0.99: HA2 GLY 57 + HD3 PRO 58 OK 99 99 100 100 2.4-2.5 3.7=100 HA PRO 126 - HD3 PRO 58 far 0 99 0 - 5.1-16.6 Violated in 0 structures by 0.00 A. Peak 2152 from c13no.peaks (4.61, 3.81, 50.28 ppm; 4.51 A): 1 out of 2 assignments used, quality = 1.00: HA PRO 58 + HD3 PRO 58 OK 100 100 100 100 4.1-4.1 3.6=100 HA GLU 125 - HD3 PRO 58 far 0 87 0 - 7.0-14.6 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 4 assignments used, quality = 0.97: HB3 PRO 58 + HD3 PRO 58 OK 96 96 100 100 3.9-3.9 3.0=100 QB GLN 59 + HD3 PRO 58 OK 37 76 50 98 4.0-4.5 3.3/834=54, 4.0/859=35, ~832=35, 4.0/2162=31...(10) QG PRO 126 - HD3 PRO 58 far 0 85 0 - 4.5-15.6 HB2 GLU 125 - HD3 PRO 58 far 0 63 0 - 5.0-15.2 Violated in 0 structures by 0.00 A. Peak 2154 from c13no.peaks (2.26, 3.81, 50.28 ppm; 3.48 A): 1 out of 3 assignments used, quality = 1.00: HG2 PRO 58 + HD3 PRO 58 OK 100 100 100 100 2.7-2.7 2.3=100 HB VAL 119 - HD3 PRO 58 far 0 99 0 - 5.6-6.6 QG GLU 54 - HD3 PRO 58 far 0 100 0 - 6.0-6.5 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 2 assignments used, quality = 1.00: HB2 PRO 58 + HD3 PRO 58 OK 100 100 100 100 4.0-4.0 3.0=100 HG2 GLU 60 - HD3 PRO 58 far 0 99 0 - 8.0-8.5 Violated in 0 structures by 0.00 A. Peak 2156 from c13no.peaks (0.97, 3.81, 50.28 ppm; 4.70 A increased from 4.18 A): 1 out of 1 assignment used, quality = 0.99: QG2 VAL 119 + HD3 PRO 58 OK 99 99 100 100 4.2-4.6 1758=92, 1760/1.8=90, 2140/3.0=76, 2131/3.0=75...(10) Violated in 1 structures by 0.00 A. Peak 2157 from c13no.peaks (3.82, 2.26, 27.95 ppm; 3.20 A): 2 out of 7 assignments used, quality = 1.00: HD3 PRO 58 + HG2 PRO 58 OK 100 100 100 100 2.7-2.7 2.3=100 HD2 PRO 40 + HG2 PRO 40 OK 58 58 100 100 2.3-3.0 2.3=100 HA GLU 54 - HG2 PRO 58 far 0 92 0 - 5.7-6.1 QA GLY 128 - HG2 PRO 58 far 0 78 0 - 7.3-18.5 HA GLU 113 - HG2 PRO 58 far 0 87 0 - 7.4-8.4 HD2 PRO 126 - HG2 PRO 58 far 0 99 0 - 8.1-14.9 HD2 PRO 97 - HG2 PRO 58 far 0 100 0 - 8.9-10.0 Violated in 0 structures by 0.00 A. Peak 2158 from c13no.peaks (4.10, 2.26, 27.95 ppm; 3.63 A): 1 out of 3 assignments used, quality = 1.00: HD2 PRO 58 + HG2 PRO 58 OK 100 100 100 100 2.3-2.3 2.3=100 HA TYR 52 - HG2 PRO 58 far 0 100 0 - 8.4-9.1 HA GLU 114 - HG2 PRO 58 far 0 98 0 - 8.6-9.2 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 4.0-4.0 3.8=100 HA GLU 125 - HG2 PRO 58 far 0 95 0 - 7.9-13.7 Violated in 0 structures by 0.00 A. Peak 2160 from c13no.peaks (6.55, 3.81, 50.28 ppm; 5.17 A): 1 out of 1 assignment used, quality = 0.96: QE TYR 52 + HD3 PRO 58 OK 96 96 100 100 3.9-4.4 48/1.8=96, 232/3.0=90, 46/3.6=84, 230/3.0=79...(9) Violated in 0 structures by 0.00 A. Peak 2161 from c13no.peaks (6.83, 3.81, 50.28 ppm; 4.74 A): 0 out of 1 assignment used, quality = 0.00: QD TYR 52 + HD3 PRO 58 far 0 90 0 - 5.9-6.4 Violated in 20 structures by 1.52 A. Peak 2162 from c13no.peaks (6.93, 3.81, 50.28 ppm; 5.50 A increased from 5.10 A): 1 out of 2 assignments used, quality = 0.80: HE22 GLN 59 + HD3 PRO 58 OK 80 81 100 99 4.7-5.6 164/834=68, ~846=67, 1.7/843=64, 6.8/859=39...(9) QD PHE 92 - HD3 PRO 58 far 0 89 0 - 7.7-8.3 Violated in 7 structures by 0.01 A. Peak 2163 from c13no.peaks (7.63, 3.81, 50.28 ppm; 4.99 A): 2 out of 4 assignments used, quality = 1.00: HE21 GLN 59 + HD3 PRO 58 OK 98 99 100 100 3.9-4.4 846/1.8=70, 1.7/2162=69, 843=65, 165/834=64...(9) H GLY 57 + HD3 PRO 58 OK 97 97 100 100 4.7-4.7 4.8=100 H LEU 122 - HD3 PRO 58 far 0 85 0 - 8.5-9.1 HE21 GLN 64 - HD3 PRO 58 far 0 68 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 2164 from c13no.peaks (8.51, 3.81, 50.28 ppm; 4.87 A): 1 out of 3 assignments used, quality = 0.89: H GLN 59 + HD3 PRO 58 OK 89 89 100 100 2.7-2.7 834=89, 832/1.8=84, 836/2.3=82, 2166/2.3=76...(13) H GLY 127 - HD3 PRO 58 far 0 89 0 - 6.5-17.5 H ALA 116 - HD3 PRO 58 far 0 100 0 - 7.9-8.5 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 4 assignments used, quality = 1.00: HE22 GLN 59 + HG3 PRO 58 OK 99 100 100 99 2.7-3.4 ~843=65, 164/2166=54, ~846=52, 2169/2.3=44...(7) HZ PHE 92 + HG3 PRO 58 OK 87 87 100 100 4.3-4.7 2174/2.3=89, 168/2.3=84, ~159=64, ~156=61...(9) QD PHE 92 - HG3 PRO 58 far 0 99 0 - 6.6-7.2 H LEU 96 - HG2 PRO 98 far 0 41 0 - 9.6-9.9 Violated in 0 structures by 0.00 A. Peak 2166 from c13no.peaks (8.50, 2.19, 27.95 ppm; 4.29 A): 1 out of 4 assignments used, quality = 1.00: H GLN 59 + HG3 PRO 58 OK 100 100 100 100 1.9-2.1 836/1.8=87, 832/2.3=76, 834/2.3=75, 5.0=61...(11) H ALA 116 - HG3 PRO 58 far 0 97 0 - 5.6-6.3 H GLN 101 - HG2 PRO 98 far 0 68 0 - 6.1-6.2 H GLY 127 - HG3 PRO 58 far 0 100 0 - 8.5-18.1 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 2 assignments used, quality = 0.00: H GLU 53 + HG3 PRO 58 far 0 89 0 - 8.3-8.7 H GLU 54 + HG3 PRO 58 far 0 99 0 - 8.9-9.3 Violated in 20 structures by 3.25 A. Peak 2168 from c13no.peaks (6.55, 2.39, 33.13 ppm; 5.30 A): 1 out of 1 assignment used, quality = 0.97: QE TYR 52 + HB2 PRO 58 OK 97 97 100 100 3.6-4.2 232/1.8=97, 46/2.3=97, 48/3.0=92, 230=92...(14) Violated in 0 structures by 0.00 A. Peak 2169 from c13no.peaks (6.90, 2.39, 33.13 ppm; 4.27 A): 2 out of 3 assignments used, quality = 1.00: HE22 GLN 59 + HB2 PRO 58 OK 95 98 100 97 3.1-4.1 856/2132=52, ~843=41, 164/4.1=37, 867/4.9=37...(11) HZ PHE 92 + HB2 PRO 58 OK 95 95 100 100 2.1-2.6 168=94, 170/1.8=86, 2.2/156=73, 116/2.3=64...(16) QD PHE 92 - HB2 PRO 58 far 0 95 0 - 4.6-5.2 Violated in 0 structures by 0.00 A. Peak 2170 from c13no.peaks (7.06, 2.39, 33.13 ppm; 4.87 A): 1 out of 1 assignment used, quality = 0.97: QE PHE 92 + HB2 PRO 58 OK 97 97 100 100 2.6-3.4 156=96, 2.2/168=96, 159/1.8=92, 110/2.3=79...(19) Violated in 0 structures by 0.00 A. Peak 2171 from c13no.peaks (7.90, 2.39, 33.13 ppm; 5.50 A increased from 5.29 A): 1 out of 1 assignment used, quality = 0.97: H VAL 119 + HB2 PRO 58 OK 97 100 98 100 5.3-5.6 3979/2131=79, 1312/2133=78, 582/156=65, 627/168=45...(7) Violated in 16 structures by 0.04 A. Peak 2172 from c13no.peaks (8.49, 2.39, 33.13 ppm; 4.89 A): 2 out of 2 assignments used, quality = 1.00: H GLN 59 + HB2 PRO 58 OK 100 100 100 100 2.9-3.1 4.1=100 H ALA 116 + HB2 PRO 58 OK 93 93 100 100 4.4-4.8 2.9/2132=79, 3.0/2136=76, ~1620=64, ~2138=62...(12) Violated in 0 structures by 0.00 A. Peak 2173 from c13no.peaks (6.56, 2.07, 33.13 ppm; 5.47 A): 1 out of 1 assignment used, quality = 0.92: QE TYR 52 + HB3 PRO 58 OK 92 92 100 100 2.1-3.1 46/2.3=92, 230/1.8=91, 48/3.0=89, 238/2140=78...(15) Violated in 0 structures by 0.00 A. Peak 2174 from c13no.peaks (6.91, 2.07, 33.13 ppm; 4.20 A): 1 out of 4 assignments used, quality = 0.87: HZ PHE 92 + HB3 PRO 58 OK 87 87 100 100 2.0-2.3 170=80, 168/1.8=78, 2.2/159=70, 116/2.3=57...(17) HE22 GLN 59 - HB3 PRO 58 far 0 100 0 - 4.7-5.5 QD PHE 92 - HB3 PRO 58 far 0 99 0 - 4.8-5.5 H LEU 96 - HB3 PRO 58 far 0 71 0 - 8.8-9.7 Violated in 0 structures by 0.00 A. Peak 2175 from c13no.peaks (7.05, 2.07, 33.13 ppm; 5.07 A): 1 out of 1 assignment used, quality = 0.99: QE PHE 92 + HB3 PRO 58 OK 99 99 100 100 2.5-3.4 156/1.8=95, 2.2/2174=91, 159=91, 110/2.3=85...(18) Violated in 0 structures by 0.00 A. Peak 2176 from c13no.peaks (8.50, 2.07, 33.13 ppm; 4.32 A): 1 out of 4 assignments used, quality = 0.96: H GLN 59 + HB3 PRO 58 OK 96 96 100 100 3.9-4.0 4.1=100 H ALA 116 - HB3 PRO 58 far 0 100 0 - 5.5-5.8 H GLY 127 - HB3 PRO 58 far 0 96 0 - 9.7-19.4 H GLN 101 - HB3 PRO 58 far 0 100 0 - 9.7-10.7 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 4 assignments used, quality = 0.00: H ARG 44 + HG2 PRO 40 far 0 100 0 - 6.0-6.5 H GLU 54 + HG2 PRO 58 far 0 96 0 - 8.0-8.5 H GLU 53 + HG2 PRO 58 far 0 79 0 - 8.1-8.5 H ALA 55 + HG2 PRO 58 far 0 64 0 - 9.1-9.4 Violated in 20 structures by 1.26 A. Peak 2178 from c13no.peaks (8.50, 2.27, 27.95 ppm; 4.30 A): 1 out of 3 assignments used, quality = 0.98: H GLN 59 + HG2 PRO 58 OK 98 98 100 100 3.6-3.7 2166/1.8=77, 832/2.3=75, 834/2.3=75, 5.0=62...(12) H ALA 116 - HG2 PRO 58 far 0 97 0 - 5.8-6.5 H GLY 127 - HG2 PRO 58 far 0 98 0 - 8.2-17.3 Violated in 0 structures by 0.00 A. Peak 2179 from c13no.peaks (6.55, 2.27, 27.95 ppm; 5.41 A): 1 out of 1 assignment used, quality = 0.96: QE TYR 52 + HG2 PRO 58 OK 96 96 100 100 3.6-4.3 232/2.3=97, 48/2.3=97, 230/2.3=92, 46/3.8=86...(11) Violated in 0 structures by 0.00 A. Peak 2180 from c13no.peaks (6.56, 4.09, 50.28 ppm; 5.42 A): 1 out of 1 assignment used, quality = 0.92: QE TYR 52 + HD2 PRO 58 OK 92 92 100 100 2.6-3.3 232/3.0=89, 2160/1.8=87, 48=84, 46/3.6=84...(10) Violated in 0 structures by 0.00 A. Peak 2181 from c13no.peaks (8.51, 4.09, 50.28 ppm; 4.62 A): 1 out of 3 assignments used, quality = 0.78: H GLN 59 + HD2 PRO 58 OK 78 78 100 100 3.8-3.9 832=78, 2164/1.8=72, 836/2.3=69, 2166/2.3=61...(12) H GLY 127 - HD2 PRO 58 far 0 78 0 - 6.7-17.6 H ALA 116 - HD2 PRO 58 far 0 99 0 - 7.9-8.4 Violated in 0 structures by 0.00 A. Peak 2182 from c13no.peaks (4.25, 3.83, 59.07 ppm; 4.57 A): 1 out of 4 assignments used, quality = 0.87: HA GLU 53 + HA GLU 54 OK 87 87 100 100 4.4-4.5 721/3.0=82, 3905/3.6=64, 5.4=62, 3.3/2085=46...(9) HA ALA 55 - HA GLU 54 far 0 63 0 - 4.7-4.9 HA THR 56 - HA GLU 54 far 0 100 0 - 6.0-6.1 HA GLU 60 - HA GLU 54 far 0 63 0 - 9.3-9.7 Violated in 0 structures by 0.00 A. Peak 2183 from c13no.peaks (6.54, 3.83, 59.07 ppm; 3.74 A): 1 out of 1 assignment used, quality = 0.99: QE TYR 52 + HA GLU 54 OK 99 100 100 99 2.9-3.7 231/3.3=60, 49=55, 2.2/2184=42, 59/3.0=39...(13) Violated in 0 structures by 0.00 A. Peak 2184 from c13no.peaks (6.82, 3.83, 59.07 ppm; 4.90 A increased from 4.61 A): 1 out of 1 assignment used, quality = 1.00: QD TYR 52 + HA GLU 54 OK 100 100 100 100 4.5-4.9 2.2/2183=95, 243/3.3=80, ~231=54, ~2190=48...(13) Violated in 1 structures by 0.00 A. Peak 2185 from c13no.peaks (7.62, 3.83, 59.07 ppm; 4.95 A): 1 out of 3 assignments used, quality = 1.00: H GLY 57 + HA GLU 54 OK 100 100 100 100 2.8-2.9 821=100, 822/2.5=78, 825/3.3=57, 400/2183=56...(12) HE21 GLN 59 - HA GLU 54 far 0 100 0 - 8.7-9.2 H LEU 122 - HA GLU 54 far 0 63 0 - 9.6-10.7 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 1 assignment used, quality = 0.99: H THR 56 + HA GLU 54 OK 99 99 100 100 3.7-3.9 813=99, 154/3.6=75, 817/4.8=63, 4.6/821=61...(10) Violated in 0 structures by 0.00 A. Peak 2187 from c13no.peaks (8.43, 3.83, 59.07 ppm; 3.87 A): 2 out of 3 assignments used, quality = 0.99: H GLU 54 + HA GLU 54 OK 98 98 100 100 2.7-2.8 3.0=100 H ALA 55 + HA GLU 54 OK 63 63 100 100 3.4-3.5 3.6=100 H GLU 53 - HA GLU 54 far 0 83 0 - 4.6-4.9 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 8 assignments used, quality = 1.00: HA GLU 54 + QG GLU 54 OK 100 100 100 100 2.4-2.6 101=100, 3.0/2192=42, 2183/231=36, 2184/243=19...(11) HD2 PRO 97 - QG GLU 54 far 0 95 0 - 4.4-5.0 HD3 PRO 112 - HG3 GLU 114 far 0 69 0 - 5.8-7.2 HD3 PRO 58 - QG GLU 54 far 0 90 0 - 6.0-6.5 HD2 PRO 126 - QG GLU 54 far 0 98 0 - 6.0-14.1 HA3 GLY 110 - HG3 GLU 114 far 0 94 0 - 6.6-7.0 QA GLY 128 - QG GLU 54 far 0 99 0 - 7.1-16.8 HD3 PRO 98 - QG GLU 54 far 0 100 0 - 8.8-9.7 Violated in 1 structures by 0.00 A. Peak 2189 from c13no.peaks (2.02, 2.26, 37.01 ppm; 2.41 A): 1 out of 8 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 - 3.7-4.3 HB3 PRO 97 - QG GLU 54 far 0 96 0 - 5.5-6.4 QB GLU 99 - QG GLU 54 far 0 76 0 - 6.7-8.1 HB3 GLU 60 - QG GLU 54 far 0 87 0 - 8.3-10.0 HB2 ARG 103 - QG GLU 54 far 0 65 0 - 8.8-9.7 HG LEU 93 - HG3 GLU 114 far 0 66 0 - 9.0-11.9 HB2 GLU 81 - HG3 GLU 114 far 0 97 0 - 9.8-12.8 Violated in 0 structures by 0.00 A. Peak 2190 from c13no.peaks (6.54, 2.26, 37.01 ppm; 3.92 A): 1 out of 1 assignment used, quality = 1.00: QE TYR 52 + QG GLU 54 OK 100 100 100 100 1.9-2.4 231=93, 2.2/243=61, 2183/101=59, 2193/2.1=44...(12) Violated in 0 structures by 0.00 A. Peak 2191 from c13no.peaks (6.83, 2.26, 37.01 ppm; 4.38 A): 1 out of 1 assignment used, quality = 0.90: QD TYR 52 + QG GLU 54 OK 90 90 100 100 3.4-3.7 2.2/231=88, 243=75, 2184/101=46, ~2193=41...(12) Violated in 0 structures by 0.00 A. Peak 2192 from c13no.peaks (8.43, 2.26, 37.01 ppm; 3.69 A): 1 out of 3 assignments used, quality = 0.93: H GLU 54 + QG GLU 54 OK 93 96 100 97 1.9-2.1 1344=82, 3.0/101=66, 59/231=19, 6.4/2191=18...(7) H ALA 55 - QG GLU 54 far 2 71 3 - 2.3-4.2 H GLU 53 - QG GLU 54 far 0 76 0 - 4.8-5.1 Violated in 0 structures by 0.00 A. Peak 2193 from c13no.peaks (6.55, 2.02, 30.20 ppm; 4.99 A): 1 out of 1 assignment used, quality = 0.99: QE TYR 52 + QB GLU 54 OK 99 99 100 100 2.2-4.2 231/2.1=99, 2183/2.5=92, ~243=70, ~2191=61...(11) Violated in 0 structures by 0.00 A. Peak 2194 from c13no.peaks (8.43, 2.02, 30.20 ppm; 3.73 A): 2 out of 3 assignments used, quality = 0.99: H GLU 54 + QB GLU 54 OK 96 96 100 100 2.4-2.6 3.2=100 H ALA 55 + QB GLU 54 OK 68 71 100 96 2.9-3.1 4.0=81, 3.0/2115=43, ~2117=22, 810/5.8=15...(8) H GLU 53 - QB GLU 54 far 0 76 0 - 5.6-6.1 Violated in 0 structures by 0.00 A. Peak 2195 from c13no.peaks (0.29, 3.96, 60.16 ppm; 4.98 A increased from 4.69 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 62 + HA GLN 59 OK 100 100 100 100 4.6-5.0 2.1/2290=94, 3.1/2198=84, 2.1/2291=82, 888/877=70...(13) HB3 ARG 44 - HA ARG 46 far 0 57 0 - 8.1-8.6 Violated in 2 structures by 0.01 A. Peak 2196 from c13no.peaks (0.49, 3.96, 60.16 ppm; 4.02 A): 1 out of 1 assignment used, quality = 0.99: QD1 LEU 62 + HA GLN 59 OK 99 99 100 100 2.1-2.7 2290=95, 3.1/2198=61, 2.1/2291=58, 889/877=49...(17) Violated in 0 structures by 0.00 A. Peak 2197 from c13no.peaks (1.28, 3.96, 60.16 ppm; 3.95 A): 1 out of 3 assignments used, quality = 0.59: QB ALA 116 + HA GLN 59 OK 59 60 100 98 2.7-3.2 2205/2203=49, 2206/2204=37, 1619/2290=37, 856/867=33...(12) QG2 THR 56 - HA GLN 59 far 0 99 0 - 6.4-6.7 HG3 GLN 91 - HA ARG 46 far 0 58 0 - 7.9-9.6 Violated in 0 structures by 0.00 A. Peak 2198 from c13no.peaks (1.76, 3.96, 60.16 ppm; 3.84 A): 1 out of 3 assignments used, quality = 0.99: HB2 LEU 62 + HA GLN 59 OK 99 99 100 100 2.5-3.4 1874=85, 3.1/2290=58, 883/877=53, 3.0/2291=45...(12) HB2 LEU 45 - HA ARG 46 far 0 57 0 - 4.0-5.6 QB ARG 48 - HA ARG 46 far 0 37 0 - 5.1-5.5 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 4 assignments used, quality = 0.57: QD ARG 46 + HA ARG 46 OK 57 57 100 100 2.0-4.3 4.2=100 HB2 PHE 50 - HA ARG 46 far 0 53 0 - 5.5-6.3 HB2 PHE 47 - HA ARG 46 far 0 36 0 - 5.6-6.1 QD ARG 124 - HA GLN 59 far 0 63 0 - 9.6-17.6 Violated in 0 structures by 0.00 A. Peak 2200 from c13no.peaks (2.44, 2.11, 27.41 ppm; 3.04 A): 1 out of 2 assignments used, quality = 1.00: HG3 GLN 59 + QB GLN 59 OK 100 100 100 100 2.2-2.5 2.5=100 HG2 GLU 113 - QB GLN 59 far 0 83 0 - 5.1-7.5 Violated in 0 structures by 0.00 A. Peak 2201 from c13no.peaks (2.11, 2.50, 34.10 ppm; 2.88 A): 1 out of 4 assignments used, quality = 1.00: QB GLN 59 + HG2 GLN 59 OK 100 100 100 100 2.1-2.2 2.5=100 HB2 GLU 60 - HG2 GLN 59 far 0 92 0 - 6.9-7.6 HB2 PRO 112 - HG2 GLN 59 far 0 95 0 - 8.5-10.3 QB GLU 114 - HG2 GLN 59 far 0 100 0 - 9.5-10.4 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 5 assignments used, quality = 1.00: QB GLN 59 + HG3 GLN 59 OK 100 100 100 100 2.2-2.5 2.5=100 HB2 GLU 60 - HG3 GLN 59 far 0 92 0 - 6.0-7.4 HB2 PRO 112 - HG3 GLN 59 far 0 95 0 - 7.2-10.2 QB GLU 114 - HG3 GLN 59 far 0 100 0 - 8.4-10.3 QB GLU 85 - HG3 GLN 59 far 0 96 0 - 9.7-13.5 Violated in 0 structures by 0.00 A. Peak 2203 from c13no.peaks (3.96, 2.45, 34.10 ppm; 3.42 A): 1 out of 5 assignments used, quality = 1.00: HA GLN 59 + HG3 GLN 59 OK 100 100 100 100 2.2-3.4 1316=86, 2204/1.8=61, 2.9/2219=49, 2197/2205=32...(16) QA GLY 121 - HG3 GLN 59 far 0 90 0 - 8.0-9.9 HA PRO 112 - HG3 GLN 59 far 0 85 0 - 8.2-10.8 QA GLY 127 - HG3 GLN 59 far 0 99 0 - 8.6-19.6 HA ALA 115 - HG3 GLN 59 far 0 73 0 - 8.9-10.3 Violated in 3 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): 1 out of 4 assignments used, quality = 0.97: HA GLN 59 + HG2 GLN 59 OK 97 97 100 100 3.4-3.8 129=87, 2203/1.8=83, 2.9/2223=49, 867/3.5=40...(14) QA GLY 127 - HG2 GLN 59 far 0 100 0 - 7.7-20.0 QA GLY 121 - HG2 GLN 59 far 0 97 0 - 8.6-10.2 HA PRO 112 - HG2 GLN 59 far 0 93 0 - 9.7-11.2 Violated in 2 structures by 0.00 A. Peak 2205 from c13no.peaks (1.27, 2.45, 34.10 ppm; 4.01 A): 1 out of 2 assignments used, quality = 0.85: QB ALA 116 + HG3 GLN 59 OK 85 85 100 100 2.5-4.0 2206/1.8=60, 1622=59, 850/3.5=56, 856/3.5=54...(15) QG2 THR 56 - HG3 GLN 59 far 0 89 0 - 6.6-8.1 Violated in 1 structures by 0.00 A. Peak 2206 from c13no.peaks (1.27, 2.50, 34.10 ppm; 4.61 A increased from 4.09 A): 1 out of 2 assignments used, quality = 0.83: QB ALA 116 + HG2 GLN 59 OK 83 85 98 100 3.9-4.6 2205/1.8=91, 850/3.5=70, 856/3.5=68, 2197/2204=59...(14) QG2 THR 56 - HG2 GLN 59 far 0 89 0 - 7.7-8.4 Violated in 0 structures by 0.00 A. Peak 2207 from c13no.peaks (0.51, 2.45, 34.10 ppm; 5.23 A increased from 4.65 A): 1 out of 1 assignment used, quality = 0.66: QD1 LEU 62 + HG3 GLN 59 OK 66 68 98 100 3.1-5.3 2208/1.8=75, 2290/2203=59, 852/3.5=58, 857/3.5=53...(9) Violated in 1 structures by 0.01 A. Peak 2208 from c13no.peaks (0.51, 2.50, 34.10 ppm; 5.50 A increased from 4.82 A): 1 out of 1 assignment used, quality = 0.46: QD1 LEU 62 + HG2 GLN 59 OK 46 68 68 100 4.2-5.7 2207/1.8=87, 852/3.5=63, 2290/2204=60, 857/3.5=57...(10) Violated in 11 structures by 0.07 A. Peak 2209 from c13no.peaks (8.49, 3.96, 60.16 ppm; 3.76 A): 1 out of 3 assignments used, quality = 1.00: H GLN 59 + HA GLN 59 OK 100 100 100 100 2.8-2.8 2.9=100 H ALA 116 - HA GLN 59 far 0 96 0 - 6.0-6.6 H LEU 68 - HA ARG 46 far 0 43 0 - 8.7-10.5 Violated in 0 structures by 0.00 A. Peak 2210 from c13no.peaks (8.57, 3.96, 60.16 ppm; 4.04 A): 1 out of 2 assignments used, quality = 0.99: H GLU 60 + HA GLN 59 OK 99 99 100 100 3.5-3.6 3.6=100 H CYS 69 - HA ARG 46 far 0 47 0 - 8.5-10.2 Violated in 0 structures by 0.00 A. Peak 2211 from c13no.peaks (8.50, 2.11, 27.41 ppm; 3.41 A): 1 out of 3 assignments used, quality = 0.97: H GLN 59 + QB GLN 59 OK 97 97 100 100 2.2-2.7 3.3=100 H ALA 116 - QB GLN 59 far 0 99 0 - 7.1-7.8 H GLY 127 - QB GLN 59 far 0 97 0 - 8.5-18.9 Violated in 0 structures by 0.00 A. Peak 2212 from c13no.peaks (8.58, 2.11, 27.41 ppm; 3.51 A): 1 out of 1 assignment used, quality = 0.97: H GLU 60 + QB GLN 59 OK 97 100 100 97 2.4-2.7 4.0=65, 4.6/837=35, 174/2213=29, 2220/2.5=25...(13) Violated in 0 structures by 0.00 A. Peak 2213 from c13no.peaks (7.78, 2.11, 27.41 ppm; 5.02 A): 1 out of 2 assignments used, quality = 0.98: H ALA 61 + QB GLN 59 OK 98 98 100 100 4.5-4.9 174/2212=85, 162/837=63, 177/2214=59, 872/5.2=50...(12) H ALA 117 - QB GLN 59 far 0 83 0 - 7.0-7.6 Violated in 0 structures by 0.00 A. Peak 2214 from c13no.peaks (8.12, 2.11, 27.41 ppm; 5.32 A increased from 5.01 A): 1 out of 2 assignments used, quality = 1.00: H LEU 62 + QB GLN 59 OK 100 100 100 100 4.7-5.2 877/2.5=95, 175/2212=72, 177/2213=71, 176/897=70...(9) H GLN 64 - QB GLN 59 far 0 100 0 - 6.8-7.2 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 3 assignments used, quality = 1.00: H LEU 62 + HA GLN 59 OK 100 100 100 100 3.3-3.8 877=97, 883/2198=61, 889/2290=52, 175/3.6=45...(15) H LEU 45 - HA ARG 46 far 0 55 0 - 5.1-5.4 H GLN 64 - HA GLN 59 far 0 97 0 - 6.8-7.0 Violated in 0 structures by 0.00 A. Peak 2216 from c13no.peaks (7.74, 3.96, 60.16 ppm; 4.78 A increased from 4.50 A): 1 out of 4 assignments used, quality = 0.88: H ALA 63 + HA GLN 59 OK 88 90 98 100 4.2-4.8 176/877=72, 899/2198=68, 897/2.5=59, 4.8/2290=56...(9) H ALA 117 - HA GLN 59 far 0 90 0 - 6.4-7.1 H HIS 51 - HA ARG 46 far 0 43 0 - 7.8-8.6 H THR 56 - HA GLN 59 far 0 63 0 - 9.9-10.0 Violated in 0 structures by 0.00 A. Peak 2217 from c13no.peaks (6.90, 2.45, 34.10 ppm; 4.59 A): 1 out of 3 assignments used, quality = 0.98: HE22 GLN 59 + HG3 GLN 59 OK 98 98 100 100 2.1-3.5 3.5=100 HZ PHE 92 - HG3 GLN 59 far 0 95 0 - 6.2-7.0 QD PHE 92 - HG3 GLN 59 far 0 95 0 - 7.0-8.4 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 3 assignments used, quality = 0.95: HE21 GLN 59 + HG3 GLN 59 OK 95 95 100 100 2.1-3.5 3.5=100 H GLY 57 - HG3 GLN 59 far 0 92 0 - 7.3-9.6 H LEU 122 - HG3 GLN 59 far 0 93 0 - 9.7-11.6 Violated in 0 structures by 0.00 A. Peak 2219 from c13no.peaks (8.51, 2.45, 34.10 ppm; 3.72 A): 1 out of 3 assignments used, quality = 0.78: H GLN 59 + HG3 GLN 59 OK 78 78 100 100 1.9-3.5 2.9/2203=63, 837/2.5=61, 2223/1.8=58, 4.6=53...(18) H ALA 116 - HG3 GLN 59 far 0 99 0 - 5.6-7.6 H GLY 127 - HG3 GLN 59 far 0 78 0 - 8.9-21.3 Violated in 0 structures by 0.00 A. Peak 2220 from c13no.peaks (8.60, 2.45, 34.10 ppm; 4.91 A increased from 4.14 A): 1 out of 1 assignment used, quality = 0.87: H GLU 60 + HG3 GLN 59 OK 87 87 100 100 3.8-4.9 5.1=91, 3.6/2203=82, 2212/2.5=69, 4.6/2219=64...(11) Violated in 6 structures by 0.01 A. Peak 2221 from c13no.peaks (6.90, 2.50, 34.10 ppm; 4.48 A): 1 out of 3 assignments used, quality = 0.98: HE22 GLN 59 + HG2 GLN 59 OK 98 98 100 100 3.0-3.8 3.5=100 HZ PHE 92 - HG2 GLN 59 far 0 95 0 - 7.7-8.6 QD PHE 92 - HG2 GLN 59 far 0 95 0 - 8.5-9.3 Violated in 0 structures by 0.00 A. Peak 2222 from c13no.peaks (7.63, 2.50, 34.10 ppm; 4.20 A increased from 3.96 A): 1 out of 2 assignments used, quality = 0.95: HE21 GLN 59 + HG2 GLN 59 OK 95 95 100 100 2.8-4.0 3.5=100 H GLY 57 - HG2 GLN 59 far 0 92 0 - 8.8-9.9 Violated in 0 structures by 0.00 A. Peak 2223 from c13no.peaks (8.52, 2.50, 34.10 ppm; 4.27 A increased from 3.80 A): 1 out of 3 assignments used, quality = 0.63: H GLN 59 + HG2 GLN 59 OK 63 63 100 100 3.5-4.1 2219/1.8=88, 4.6=80, 2.9/2204=71, 837/2.5=57...(17) H ALA 116 - HG2 GLN 59 far 0 96 0 - 7.2-8.0 H GLY 127 - HG2 GLN 59 far 0 63 0 - 9.8-21.1 Violated in 0 structures by 0.00 A. Peak 2224 from c13no.peaks (8.60, 2.50, 34.10 ppm; 5.38 A increased from 4.31 A): 1 out of 1 assignment used, quality = 0.73: H GLU 60 + HG2 GLN 59 OK 73 73 100 100 4.7-5.3 5.1=100 Violated in 0 structures by 0.00 A. Peak 2225 from c13no.peaks (1.56, 4.22, 59.32 ppm; 3.27 A): 1 out of 4 assignments used, quality = 0.63: QB ALA 63 + HA GLU 60 OK 63 97 100 64 2.4-3.2 900/389=43, 863/3.0=23, 911/2247=13, 5.8/2247=7 QB ALA 63 - HA GLU 67 far 0 86 0 - 6.2-7.0 QG ARG 74 - HA GLU 67 far 0 54 0 - 8.0-9.0 Violated in 0 structures by 0.00 A. Peak 2226 from c13no.peaks (4.23, 2.35, 36.69 ppm; 3.86 A increased from 3.43 A): 1 out of 5 assignments used, quality = 0.98: HA GLU 60 + HG3 GLU 60 OK 98 98 100 100 3.7-3.8 135/1.8=82, 4.2=79, 3.0/2239=46, ~138=44...(14) HA THR 56 - HG3 GLU 60 far 0 81 0 - 4.3-4.7 HA3 GLY 57 - HG3 GLU 60 far 0 73 0 - 5.3-5.8 HA GLU 53 - HG3 GLU 60 far 0 100 0 - 8.1-8.8 HA GLU 53 - QG GLU 99 far 0 90 0 - 8.1-11.3 Violated in 0 structures by 0.00 A. Peak 2227 from c13no.peaks (4.23, 2.41, 36.69 ppm; 3.38 A): 1 out of 4 assignments used, quality = 1.00: HA GLU 60 + HG2 GLU 60 OK 100 100 100 100 2.5-2.7 135=91, 3.0/138=61, 3.0/2245=36, 1324/1.8=33...(14) HA THR 56 - HG2 GLU 60 far 0 65 0 - 5.7-6.4 HA3 GLY 57 - HG2 GLU 60 far 0 87 0 - 6.0-6.7 HA GLU 53 - HG2 GLU 60 far 0 99 0 - 9.2-10.3 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 5 assignments used, quality = 1.00: HA GLU 60 + HB3 GLU 60 OK 100 100 100 100 2.3-2.4 3.0=100 HA3 GLY 57 - HB3 GLU 60 far 0 87 0 - 3.9-4.7 HA THR 56 - HB3 GLU 60 far 0 65 0 - 4.7-5.1 HA GLU 53 - HB3 GLU 60 far 0 99 0 - 8.2-10.3 HA GLU 67 - HB2 GLU 81 far 0 88 0 - 8.7-11.3 Violated in 0 structures by 0.00 A. Peak 2229 from c13no.peaks (1.29, 2.35, 36.69 ppm; 3.83 A): 1 out of 2 assignments used, quality = 0.97: QG2 THR 56 + HG3 GLU 60 OK 97 97 100 100 1.9-2.3 1765=79, 2231/1.8=73, 1767/3.0=61, 2236/3.0=57...(16) HB3 LEU 62 - HG3 GLU 60 far 0 81 0 - 9.0-9.7 Violated in 0 structures by 0.00 A. Peak 2230 from c13no.peaks (1.58, 2.35, 36.69 ppm; 4.60 A increased from 3.68 A): 1 out of 3 assignments used, quality = 0.89: HG12 ILE 100 + QG GLU 99 OK 89 90 100 100 2.8-4.4 237/243=74, ~3474=64, 3477=49, 1.8/3475=40...(14) HB3 LEU 122 - QG GLU 99 far 0 83 0 - 6.2-8.0 QG ARG 66 - HG3 GLU 60 far 0 97 0 - 8.7-9.4 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 2 assignments used, quality = 0.97: QG2 THR 56 + HG2 GLU 60 OK 97 97 100 100 3.2-3.5 1765/1.8=77, 1767/3.0=63, 2236/138=59, ~2105=41...(13) HB3 LEU 62 - HG2 GLU 60 far 0 81 0 - 8.0-8.4 Violated in 0 structures by 0.00 A. Peak 2232 from c13no.peaks (1.58, 2.41, 36.69 ppm; 3.99 A): 0 out of 1 assignment used, quality = 0.00: QG ARG 66 + HG2 GLU 60 far 0 97 0 - 7.4-8.0 Violated in 20 structures by 3.70 A. Peak 2233 from c13no.peaks (1.29, 2.00, 29.34 ppm; 3.86 A): 1 out of 3 assignments used, quality = 0.97: QG2 THR 56 + HB3 GLU 60 OK 97 97 100 100 1.9-3.5 1767=96, 2236/1.8=74, 1765/3.0=58, 2231/3.0=57...(14) HB3 LEU 62 - HB3 GLU 60 far 0 81 0 - 7.9-8.9 HB3 LEU 62 - HB2 GLU 81 far 0 75 0 - 7.9-10.2 Violated in 0 structures by 0.00 A. Peak 2234 from c13no.peaks (1.57, 2.00, 29.34 ppm; 3.65 A): 0 out of 4 assignments used, quality = 0.00: QB ALA 63 + HB3 GLU 60 far 0 68 0 - 4.4-5.2 QG ARG 66 + HB2 GLU 81 far 0 85 0 - 6.2-8.4 QB ALA 63 + HB2 GLU 81 far 0 63 0 - 8.1-10.2 QG ARG 66 + HB3 GLU 60 far 0 90 0 - 8.8-9.5 Violated in 20 structures by 1.11 A. Peak 2235 from c13no.peaks (1.57, 2.12, 29.34 ppm; 3.63 A): 1 out of 8 assignments used, quality = 0.80: QG ARG 66 + QB GLU 67 OK 80 86 98 96 2.7-3.7 953/951=48, 2456/2.5=33, 2459/2.5=28, ~952=25...(13) QB ALA 63 - QB GLU 67 far 0 64 0 - 4.1-5.5 QB ALA 63 - HB2 GLU 60 far 0 68 0 - 4.9-5.5 QB ALA 63 - HB3 GLN 64 far 0 31 0 - 4.9-5.1 QG ARG 66 - HB3 GLN 64 far 0 45 0 - 5.7-6.1 QG ARG 74 - QB GLU 67 far 0 93 0 - 8.6-9.7 QG ARG 66 - HB2 GLU 60 far 0 90 0 - 8.9-9.3 Violated in 1 structures by 0.00 A. Peak 2236 from c13no.peaks (1.29, 2.12, 29.34 ppm; 3.88 A): 1 out of 9 assignments used, quality = 0.97: QG2 THR 56 + HB2 GLU 60 OK 97 97 100 100 1.9-2.0 1767/1.8=81, 1765/3.0=59, 2231/138=59, 894/891=53...(14) QG2 THR 56 - HB3 GLN 64 far 0 52 0 - 6.1-7.0 HB3 LEU 62 - QB GLU 67 far 0 76 0 - 7.6-8.5 HB3 LEU 62 - HB2 GLU 60 far 0 81 0 - 8.0-8.5 HG3 GLN 91 - HB3 GLN 64 far 0 48 0 - 8.1-11.8 HB3 LEU 62 - HB3 GLN 64 far 0 39 0 - 8.5-8.7 QG2 THR 56 - QB GLU 67 far 0 94 0 - 9.0-10.0 HG3 GLN 91 - QB GLU 67 far 0 89 0 - 9.1-12.3 Violated in 0 structures by 0.00 A. Peak 2237 from c13no.peaks (6.87, 2.35, 36.69 ppm; 4.71 A): 1 out of 3 assignments used, quality = 1.00: HE22 GLN 64 + HG3 GLU 60 OK 100 100 100 100 3.3-3.8 1.7/914=91, 923=81, ~2242=70, 1770/2229=55 HZ PHE 92 - QG GLU 99 far 0 60 0 - 9.4-11.5 HZ PHE 92 - HG3 GLU 60 far 0 73 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 2238 from c13no.peaks (7.65, 2.35, 36.69 ppm; 4.19 A): 1 out of 2 assignments used, quality = 1.00: HE21 GLN 64 + HG3 GLU 60 OK 100 100 100 100 2.6-3.2 914=93, 2242/1.8=80, 1.7/923=69, 916/3.0=46...(6) H LEU 122 - QG GLU 99 far 0 86 0 - 8.5-9.8 Violated in 0 structures by 0.00 A. Peak 2239 from c13no.peaks (8.58, 2.35, 36.69 ppm; 4.57 A increased from 4.06 A): 1 out of 2 assignments used, quality = 1.00: H GLU 60 + HG3 GLU 60 OK 100 100 100 100 4.4-4.6 862/3.0=88, 4.8=84, 2245/1.8=80, 3.0/2226=77...(17) H GLN 105 - QG GLU 99 far 0 89 0 - 8.2-8.8 Violated in 1 structures by 0.00 A. Peak 2240 from c13no.peaks (7.82, 2.35, 36.69 ppm; 4.12 A): 0 out of 1 assignment used, quality = 0.00: H ARG 123 + QG GLU 99 far 0 75 0 - 7.2-9.0 Violated in 20 structures by 4.18 A. Peak 2241 from c13no.peaks (8.10, 2.35, 36.69 ppm; 5.35 A increased from 5.03 A): 1 out of 3 assignments used, quality = 0.64: H ALA 102 + QG GLU 99 OK 64 69 95 97 5.0-5.5 2033/3.4=77, 3437/6.5=40, 467/7.0=38, 8.1/243=29...(8) H GLN 64 - HG3 GLU 60 far 5 65 8 - 5.4-6.3 H LEU 62 - HG3 GLU 60 far 0 87 0 - 5.8-6.8 Violated in 1 structures by 0.01 A. Peak 2242 from c13no.peaks (7.65, 2.41, 36.69 ppm; 4.05 A): 1 out of 1 assignment used, quality = 0.99: HE21 GLN 64 + HG2 GLU 60 OK 99 100 100 99 1.9-2.2 914/1.8=86, ~923=57, ~2237=44, 916/3.0=43...(7) Violated in 0 structures by 0.00 A. Peak 2243 from c13no.peaks (7.82, 2.41, 36.69 ppm; 3.90 A): 0 out of 0 assignments used, quality = 0.00: Peak 2244 from c13no.peaks (8.10, 2.41, 36.69 ppm; 5.17 A): 1 out of 2 assignments used, quality = 0.35: H GLN 64 + HG2 GLU 60 OK 35 65 98 54 4.3-4.8 188/2242=39, 2247/2227=15, 3664/6.8=11 H LEU 62 - HG2 GLU 60 far 0 87 0 - 5.3-6.0 Violated in 0 structures by 0.00 A. Peak 2245 from c13no.peaks (8.59, 2.41, 36.69 ppm; 4.47 A increased from 3.98 A): 1 out of 1 assignment used, quality = 0.97: H GLU 60 + HG2 GLU 60 OK 97 97 100 100 4.4-4.5 2250/138=84, 862/3.0=84, 3.0/2227=83, 4.8=78...(17) Violated in 1 structures by 0.00 A. Peak 2246 from c13no.peaks (8.58, 4.22, 59.32 ppm; 3.58 A): 1 out of 2 assignments used, quality = 1.00: H GLU 60 + HA GLU 60 OK 100 100 100 100 2.8-2.8 3.0=100 H CYS 69 - HA GLU 67 far 0 89 0 - 4.2-5.1 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 3 assignments used, quality = 1.00: H GLN 64 + HA GLU 60 OK 99 100 100 99 4.4-4.9 911/2225=92, 180/389=79, 2244/2227=27, 2255/5.4=26 H LEU 62 + HA GLU 60 OK 99 99 100 100 4.2-4.8 177/3.6=87, 176/389=79, 175/3.0=72, 882/5.0=64...(17) H GLN 64 - HA GLU 67 far 0 91 0 - 7.3-7.8 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 1 assignment used, quality = 0.85: H ALA 61 + HA GLU 60 OK 85 85 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 2249 from c13no.peaks (7.81, 2.12, 29.34 ppm; 3.79 A): 1 out of 3 assignments used, quality = 0.70: H ALA 61 + HB2 GLU 60 OK 70 71 100 99 2.5-2.8 4.2=75, 2252/1.8=68, 172/2250=51, 5.2/138=35...(12) H ALA 61 - HB3 GLN 64 far 0 33 0 - 6.8-7.3 H ALA 61 - QB GLU 67 far 0 66 0 - 9.2-10.1 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 4 assignments used, quality = 0.88: H GLU 60 + HB2 GLU 60 OK 88 89 100 99 2.3-2.5 862/1.8=64, 4.0=52, 172/891=38, 2245/138=31...(18) H CYS 69 - QB GLU 67 far 0 96 0 - 4.4-5.5 H CYS 69 - HB3 GLN 64 far 0 54 0 - 7.4-8.3 H GLU 60 - HB3 GLN 64 far 0 44 0 - 8.9-9.1 Violated in 0 structures by 0.00 A. Peak 2251 from c13no.peaks (8.59, 2.00, 29.34 ppm; 3.43 A): 1 out of 1 assignment used, quality = 0.97: H GLU 60 + HB3 GLU 60 OK 97 97 100 100 2.5-2.7 862=94, 2250/1.8=76, 172/4.2=38, 2245/3.0=36...(18) Violated in 0 structures by 0.00 A. Peak 2252 from c13no.peaks (7.81, 2.00, 29.34 ppm; 4.03 A increased from 3.58 A): 1 out of 2 assignments used, quality = 0.71: H ALA 61 + HB3 GLU 60 OK 71 71 100 100 2.3-4.0 4.2=90, 2249/1.8=81, 172/862=62, 894/1767=37...(11) H GLU 114 - HB2 GLU 81 far 0 86 0 - 9.6-12.0 Violated in 1 structures by 0.00 A. Peak 2253 from c13no.peaks (8.32, 2.12, 29.34 ppm; 4.28 A): 0 out of 5 assignments used, quality = 0.00: H GLN 71 + QB GLU 67 far 0 91 0 - 4.9-5.7 H ARG 74 + QB GLU 67 far 0 53 0 - 8.3-9.4 H TYR 52 + HB2 GLU 60 far 0 73 0 - 9.5-10.6 H TYR 52 + HB3 GLN 64 far 0 34 0 - 9.7-11.1 H GLN 71 + HB3 GLN 64 far 0 50 0 - 9.8-10.4 Violated in 20 structures by 1.04 A. Peak 2255 from c13no.peaks (8.13, 4.32, 55.69 ppm; 3.75 A): 2 out of 5 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 92 100 98 94 3.2-3.8 908/2349=46, 909/2330=45, 201/207=35, 907/2329=34...(9) HE1 HIS 51 - HA ALA 61 far 0 57 0 - 8.2-9.1 H LEU 93 - HA ARG 108 far 0 73 0 - 9.8-10.2 H LEU 93 - HA ALA 61 far 0 99 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 2256 from c13no.peaks (8.59, 4.32, 55.69 ppm; 5.39 A increased from 4.54 A): 1 out of 4 assignments used, quality = 0.97: H GLU 60 + HA ALA 61 OK 97 97 100 100 5.2-5.4 172/3.0=96, 1671/2.1=92, 5.8=79, 175/3.6=75...(10) H GLN 105 - HA ARG 108 poor 17 69 25 - 5.2-6.0 H GLN 105 - HA GLN 107 far 0 91 0 - 6.9-7.3 H CYS 69 - HA ALA 61 far 0 100 0 - 9.6-10.8 Violated in 1 structures by 0.00 A. Peak 2258 from c13no.peaks (7.30, 4.32, 55.69 ppm; 4.03 A): 1 out of 1 assignment used, quality = 0.95: QE PHE 50 + HA ALA 61 OK 95 96 100 100 2.8-3.4 71=96, 266/2.1=83, ~277=43, 264/2330=42...(6) Violated in 0 structures by 0.00 A. Peak 2259 from c13no.peaks (7.40, 4.32, 55.69 ppm; 3.79 A): 0 out of 2 assignments used, quality = 0.00: H GLU 67 + HA ALA 61 far 0 97 0 - 7.5-8.4 QE PHE 47 + HA ALA 61 far 0 57 0 - 8.1-9.1 Violated in 20 structures by 3.59 A. Peak 2260 from c13no.peaks (0.48, 0.29, 24.07 ppm; 2.82 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 62 + QD2 LEU 62 OK 100 100 100 100 1.9-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 2261 from c13no.peaks (0.77, 0.29, 24.07 ppm; 3.55 A): 1 out of 2 assignments used, quality = 0.90: QD1 LEU 65 + QD2 LEU 62 OK 90 90 100 100 2.3-3.6 2361=74, 2368/147=38, 2395/147=37, 2.1/2375=33...(18) QD2 LEU 93 - QD2 LEU 62 far 0 63 0 - 5.2-6.3 Violated in 2 structures by 0.00 A. Peak 2262 from c13no.peaks (0.91, 0.29, 24.07 ppm; 3.19 A): 1 out of 8 assignments used, quality = 0.99: QG1 VAL 88 + QD2 LEU 62 OK 99 100 100 99 1.8-2.2 2270/2.1=43, 2.1/3148=33, 3794/2266=33, 3796/2265=32...(18) QD1 LEU 93 - QD2 LEU 62 far 0 68 0 - 5.9-7.2 QD2 LEU 86 - QD2 LEU 62 far 0 85 0 - 7.1-8.7 QD2 LEU 118 - QD2 LEU 62 far 0 99 0 - 7.2-7.5 QD1 LEU 118 - QD2 LEU 62 far 0 76 0 - 7.3-7.9 QG2 ILE 100 - QD2 LEU 62 far 0 98 0 - 7.9-8.9 HB3 LEU 96 - QD2 LEU 62 far 0 97 0 - 9.0-10.3 QD1 ILE 100 - QD2 LEU 62 far 0 60 0 - 9.0-10.2 Violated in 0 structures by 0.00 A. Peak 2263 from c13no.peaks (1.39, 0.29, 24.07 ppm; 3.03 A): 1 out of 3 assignments used, quality = 1.00: HG LEU 62 + QD2 LEU 62 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 115 - QD2 LEU 62 far 0 97 0 - 4.1-4.8 HB3 LEU 93 - QD2 LEU 62 far 0 71 0 - 6.6-8.4 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 3 assignments used, quality = 0.78: HB3 LEU 62 + QD2 LEU 62 OK 78 78 100 100 2.0-2.4 3.1=100 HG3 GLN 91 - QD2 LEU 62 far 0 95 0 - 4.9-8.2 QG2 THR 56 - QD2 LEU 62 far 0 98 0 - 7.1-7.8 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 6 assignments used, quality = 0.94: HB3 PRO 112 + QD2 LEU 62 OK 94 95 100 100 2.5-3.1 1.8/2266=69, 2.3/2289=62, 3751=49, 2.3/3747=48...(18) QB ALA 61 - QD2 LEU 62 far 0 100 0 - 4.0-4.5 HB3 GLU 113 - QD2 LEU 62 far 0 76 0 - 4.4-5.9 HG LEU 96 - QD2 LEU 62 far 0 81 0 - 6.5-7.9 HB3 PRO 109 - QD2 LEU 62 far 0 98 0 - 7.3-7.7 HB2 LYS 80 - QD2 LEU 62 far 0 78 0 - 9.8-11.7 Violated in 0 structures by 0.00 A. Peak 2266 from c13no.peaks (2.10, 0.29, 24.07 ppm; 3.58 A): 1 out of 8 assignments used, quality = 1.00: HB2 PRO 112 + QD2 LEU 62 OK 100 100 100 100 1.7-1.9 1.8/2265=75, 3752=73, 2.3/2289=65, 3792/2.1=57...(17) QB GLU 85 - QD2 LEU 62 far 0 76 0 - 4.5-5.7 QB GLN 59 - QD2 LEU 62 far 0 97 0 - 5.9-6.4 HB3 PRO 58 - QD2 LEU 62 far 0 71 0 - 5.9-6.9 QB GLU 114 - QD2 LEU 62 far 0 93 0 - 6.2-6.6 HG2 PRO 109 - QD2 LEU 62 far 0 99 0 - 7.4-8.1 QB GLU 67 - QD2 LEU 62 far 0 78 0 - 7.5-8.4 HB2 GLU 60 - QD2 LEU 62 far 0 68 0 - 7.7-8.2 Violated in 0 structures by 0.00 A. Peak 2267 from c13no.peaks (2.49, 0.29, 24.07 ppm; 4.69 A): 1 out of 5 assignments used, quality = 0.60: HG2 GLU 113 + QD2 LEU 62 OK 60 60 100 100 2.4-4.5 3.6/3836=65, 1.8/3834=56, ~3835=50, 1266/2316=50...(16) HG3 GLN 64 - QD2 LEU 62 far 0 96 0 - 6.7-7.1 QB GLU 90 - QD2 LEU 62 far 0 76 0 - 6.8-7.9 HG2 GLN 59 - QD2 LEU 62 far 0 99 0 - 6.8-7.9 HB3 CYS 69 - QD2 LEU 62 far 0 93 0 - 7.0-8.9 Violated in 0 structures by 0.00 A. Peak 2268 from c13no.peaks (3.08, 0.29, 24.07 ppm; 3.90 A): 2 out of 3 assignments used, quality = 0.91: HB2 PHE 92 + QD2 LEU 62 OK 73 73 100 100 2.6-3.8 2.4/147=69, 2277/2.1=43, 429/1172=40, 1.8/3237=40...(15) HB3 PHE 92 + QD2 LEU 62 OK 65 65 100 99 2.0-3.3 2.4/147=69, 1.8/3238=48, 4.4/2309=35, 4.0/2317=35...(14) HD2 ARG 66 - QD2 LEU 62 far 0 97 0 - 5.7-7.8 Violated in 0 structures by 0.00 A. Peak 2269 from c13no.peaks (0.29, 0.48, 25.37 ppm; 2.82 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 62 + QD1 LEU 62 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 LEU 73 - QD1 LEU 62 far 0 98 0 - 9.3-10.1 Violated in 0 structures by 0.00 A. Peak 2270 from c13no.peaks (0.90, 0.48, 25.37 ppm; 4.07 A increased from 3.83 A): 1 out of 7 assignments used, quality = 1.00: QG1 VAL 88 + QD1 LEU 62 OK 100 100 100 100 3.4-4.0 2262/2.1=89, 2288/2.1=58, 3794/2275=41, 3796/3791=36...(11) QD2 LEU 118 - QD1 LEU 62 far 0 97 0 - 6.6-7.1 QD1 LEU 118 - QD1 LEU 62 far 0 63 0 - 6.8-7.1 QG2 ILE 100 - QD1 LEU 62 far 0 100 0 - 6.9-8.0 QD1 ILE 100 - QD1 LEU 62 far 0 73 0 - 7.4-8.9 HB3 LEU 96 - QD1 LEU 62 far 0 90 0 - 8.3-9.9 QD2 LEU 86 - QD1 LEU 62 far 0 93 0 - 8.4-10.4 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 3 assignments used, quality = 0.78: HB3 LEU 62 + QD1 LEU 62 OK 78 78 100 100 2.5-3.2 3.1=100 QG2 THR 56 - QD1 LEU 62 far 0 98 0 - 5.8-6.8 HG3 GLN 91 - QD1 LEU 62 far 0 95 0 - 5.8-10.1 Violated in 0 structures by 0.00 A. Peak 2272 from c13no.peaks (1.39, 0.48, 25.37 ppm; 3.35 A): 1 out of 3 assignments used, quality = 1.00: HG LEU 62 + QD1 LEU 62 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 115 - QD1 LEU 62 far 0 97 0 - 4.1-4.8 HB3 LEU 93 - QD1 LEU 62 far 0 71 0 - 7.7-9.1 Violated in 0 structures by 0.00 A. Peak 2273 from c13no.peaks (1.76, 0.48, 25.37 ppm; 3.52 A): 1 out of 5 assignments used, quality = 0.96: HB2 LEU 62 + QD1 LEU 62 OK 96 96 100 100 2.0-2.5 3.1=100 QB LEU 84 - QD1 LEU 62 far 0 98 0 - 7.0-7.6 HG3 PRO 109 - QD1 LEU 62 far 0 90 0 - 7.5-8.3 HB3 GLU 53 - QD1 LEU 62 far 0 68 0 - 9.1-10.8 HG3 ARG 123 - QD1 LEU 62 far 0 96 0 - 9.4-11.5 Violated in 0 structures by 0.00 A. Peak 2274 from c13no.peaks (1.90, 0.48, 25.37 ppm; 4.33 A increased from 3.65 A): 3 out of 5 assignments used, quality = 1.00: QB ALA 61 + QD1 LEU 62 OK 100 100 100 100 2.6-4.2 1596=79, 1595/2.1=70, 882/889=68, 1603/4.0=51...(14) HB3 GLU 113 + QD1 LEU 62 OK 34 76 45 100 4.2-6.1 3.0/3837=68, 3.0/3832=46, 3.0/3835=43, 4.0/2307=41...(17) HB3 PRO 112 + QD1 LEU 62 OK 31 95 33 100 4.1-4.8 2265/2.1=90, 1.8/2275=72, ~2266=62, 3791=60...(17) HG LEU 96 - QD1 LEU 62 far 0 81 0 - 5.9-7.6 HB3 PRO 109 - QD1 LEU 62 far 0 98 0 - 7.2-8.2 Violated in 0 structures by 0.00 A. Peak 2275 from c13no.peaks (2.10, 0.48, 25.37 ppm; 3.87 A increased from 3.65 A): 2 out of 10 assignments used, quality = 1.00: HB2 PRO 112 + QD1 LEU 62 OK 100 100 100 100 2.7-3.7 2266/2.1=77, 3792=76, ~2265=52, 2.3/3745=46...(18) QB GLN 59 + QD1 LEU 62 OK 22 97 23 100 3.8-4.5 2.5/2290=70, 4.0/857=36, 3.3/842=34, ~2291=33...(17) HB3 PRO 58 - QD1 LEU 62 far 0 71 0 - 4.1-4.9 QB GLU 85 - QD1 LEU 62 far 0 76 0 - 5.7-7.7 HB2 GLU 60 - QD1 LEU 62 far 0 68 0 - 5.7-6.9 QB GLU 114 - QD1 LEU 62 far 0 93 0 - 5.9-6.9 HG2 PRO 109 - QD1 LEU 62 far 0 99 0 - 7.4-8.3 QB GLU 67 - QD1 LEU 62 far 0 78 0 - 8.2-9.1 HB2 LEU 118 - QD1 LEU 62 far 0 81 0 - 9.3-9.7 HG3 PRO 97 - QD1 LEU 62 far 0 100 0 - 10.0-11.8 Violated in 0 structures by 0.00 A. Peak 2276 from c13no.peaks (2.48, 0.48, 25.37 ppm; 5.46 A increased from 4.37 A): 2 out of 5 assignments used, quality = 0.93: HG2 GLU 113 + QD1 LEU 62 OK 85 85 100 100 2.6-5.2 2267/2.1=86, 3.6/3837=84, 3832=84, 1.8/3835=79...(15) HG2 GLN 59 + QD1 LEU 62 OK 54 87 63 100 4.2-5.7 4.0/2290=84, 3.5/857=75, 2206/1619=60, 1.8/2207=59...(10) HG3 GLN 64 - QD1 LEU 62 far 0 100 0 - 5.7-7.2 QB GLU 90 - QD1 LEU 62 far 0 95 0 - 8.5-9.6 HB3 CYS 69 - QD1 LEU 62 far 0 73 0 - 8.8-11.2 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 2 assignments used, quality = 0.85: HB2 PHE 92 + QD1 LEU 62 OK 85 85 100 100 3.7-5.0 3238/2.1=69, ~147=68, ~2308=67, 4.4/2302=55...(12) HD2 ARG 66 - QD1 LEU 62 far 0 99 0 - 6.3-8.5 Violated in 1 structures by 0.00 A. Peak 2278 from c13no.peaks (0.29, 1.39, 26.98 ppm; 3.52 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 62 + HG LEU 62 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 2279 from c13no.peaks (0.48, 1.39, 26.98 ppm; 4.26 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 62 + HG LEU 62 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 2280 from c13no.peaks (0.76, 1.39, 26.98 ppm; 5.50 A increased from 4.76 A): 1 out of 3 assignments used, quality = 0.97: QD1 LEU 65 + HG LEU 62 OK 97 97 100 100 3.1-5.4 2261/2.1=99, 2368/4.3=75, 887/884=73, ~2375=63...(10) QD2 LEU 89 - HG LEU 62 far 0 65 0 - 6.3-7.5 QD1 LEU 84 - HG LEU 62 far 0 71 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 2281 from c13no.peaks (1.76, 1.39, 26.98 ppm; 3.74 A): 1 out of 4 assignments used, quality = 0.99: HB2 LEU 62 + HG LEU 62 OK 99 99 100 100 2.4-2.7 3.0=100 QB LEU 84 - HG LEU 62 far 0 100 0 - 7.6-8.7 HG LEU 89 - HG LEU 62 far 0 60 0 - 8.4-10.7 HG3 PRO 109 - HG LEU 62 far 0 96 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 2282 from c13no.peaks (1.89, 1.39, 26.98 ppm; 5.33 A increased from 4.48 A): 1 out of 5 assignments used, quality = 0.97: QB ALA 61 + HG LEU 62 OK 97 99 98 100 3.2-5.3 1596/2.1=92, 1595/2.1=91, 1670/884=86, 1603/4.3=68...(12) HB3 PRO 112 - HG LEU 62 far 14 78 18 - 4.8-5.9 QB ARG 66 - HG LEU 62 far 0 71 0 - 6.2-7.1 HG LEU 96 - HG LEU 62 far 0 96 0 - 7.5-10.1 HB3 PRO 109 - HG LEU 62 far 0 100 0 - 9.2-10.4 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 2 assignments used, quality = 1.00: HB3 LEU 62 + HG LEU 62 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 LEU 89 - HG LEU 62 far 0 87 0 - 7.1-9.2 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 2.0-2.4 3.1=100 QD1 LEU 73 - HB3 LEU 62 far 0 98 0 - 9.2-10.3 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 4 assignments used, quality = 1.00: HB2 LEU 62 + HB3 LEU 62 OK 100 100 100 100 1.8-1.8 1.8=100 QB LEU 84 - HB3 LEU 62 far 0 100 0 - 6.0-7.0 HG LEU 89 - HB3 LEU 62 far 0 85 0 - 8.3-11.7 QD LYS 80 - HB3 LEU 62 far 0 98 0 - 9.5-11.7 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 2 assignments used, quality = 1.00: HB3 LEU 62 + HB2 LEU 62 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 89 - HB2 LEU 62 far 0 87 0 - 8.4-10.8 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 2 assignments used, quality = 1.00: HB3 LEU 62 + HA LEU 62 OK 100 100 100 100 2.4-2.6 3.0=100 HB3 LEU 89 - HA LEU 62 far 0 87 0 - 7.9-9.5 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 5 assignments used, quality = 1.00: QG1 VAL 88 + HG LEU 62 OK 100 100 100 100 3.8-4.6 2262/2.1=98, 2270/2.1=85, ~3148=43, 886/884=43...(6) QD2 LEU 118 - HG LEU 62 far 0 99 0 - 8.2-9.3 QD1 LEU 93 - HG LEU 62 far 0 68 0 - 8.3-9.6 QD1 LEU 118 - HG LEU 62 far 0 76 0 - 8.9-9.3 QG2 ILE 100 - HG LEU 62 far 0 98 0 - 8.9-10.6 Violated in 2 structures by 0.00 A. Peak 2289 from c13no.peaks (3.97, 0.29, 24.07 ppm; 3.55 A): 1 out of 6 assignments used, quality = 0.93: HA PRO 112 + QD2 LEU 62 OK 93 96 98 100 2.6-3.6 2.3/2265=66, 2.3/2266=64, 3746=53, 3745/2.1=44...(20) HA PHE 92 - QD2 LEU 62 far 0 71 0 - 3.8-5.3 HA GLN 59 - QD2 LEU 62 far 0 96 0 - 4.6-5.0 HA GLN 91 - QD2 LEU 62 far 0 100 0 - 6.7-7.8 HB3 SER 111 - QD2 LEU 62 far 0 68 0 - 6.8-7.4 HA GLN 82 - QD2 LEU 62 far 0 92 0 - 8.7-9.8 Violated in 1 structures by 0.00 A. Peak 2290 from c13no.peaks (3.97, 0.48, 25.37 ppm; 3.56 A): 1 out of 8 assignments used, quality = 0.95: HA GLN 59 + QD1 LEU 62 OK 95 96 100 100 2.1-2.7 2196=66, 2198/3.1=46, 2291/2.1=46, 877/889=39...(17) HA PRO 112 - QD1 LEU 62 far 0 96 0 - 3.8-4.4 HA PHE 92 - QD1 LEU 62 far 0 71 0 - 4.4-6.2 HB3 SER 111 - QD1 LEU 62 far 0 68 0 - 7.0-8.5 HA GLN 91 - QD1 LEU 62 far 0 100 0 - 7.9-9.4 QA GLY 127 - QD1 LEU 62 far 0 100 0 - 9.0-18.2 QA GLY 121 - QD1 LEU 62 far 0 98 0 - 9.2-9.8 HA GLN 82 - QD1 LEU 62 far 0 92 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 2291 from c13no.peaks (3.97, 1.39, 26.98 ppm; 4.48 A): 1 out of 5 assignments used, quality = 0.96: HA GLN 59 + HG LEU 62 OK 96 96 100 100 3.3-4.3 2290/2.1=91, 2198/3.0=72, 877/884=61, 2195/2.1=60...(13) HA PHE 92 - HG LEU 62 far 0 71 0 - 4.9-7.8 HA PRO 112 - HG LEU 62 far 0 96 0 - 4.9-5.8 HB3 SER 111 - HG LEU 62 far 0 68 0 - 8.6-10.7 HA GLN 91 - HG LEU 62 far 0 100 0 - 9.1-11.5 Violated in 0 structures by 0.00 A. Peak 2292 from c13no.peaks (7.74, 3.78, 58.45 ppm; 4.47 A): 1 out of 4 assignments used, quality = 0.92: H ALA 63 + HA LEU 62 OK 92 92 100 100 3.5-3.6 3.6=100 H GLU 90 - HA LEU 62 far 0 100 0 - 8.7-9.8 H HIS 51 - HA LEU 62 far 0 87 0 - 9.1-10.1 H ALA 117 - HA LEU 62 far 0 89 0 - 9.6-10.6 Violated in 0 structures by 0.00 A. Peak 2293 from c13no.peaks (8.65, 3.78, 58.45 ppm; 4.22 A): 2 out of 3 assignments used, quality = 0.94: H LEU 65 + HA LEU 62 OK 85 85 100 100 3.0-3.6 203=78, 2400/2368=54, 202/3.6=43, 2315/147=41...(14) H ARG 66 + HA LEU 62 OK 60 63 100 96 3.6-4.0 4.5/203=42, 5.0/2368=40, 4.6/2356=33, 5.0/2369=32...(10) HE ARG 44 - HA LEU 45 far 0 71 0 - 4.7-7.2 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 4 assignments used, quality = 0.92: H LEU 62 + HA LEU 62 OK 85 85 100 100 2.7-2.8 3.0=100 H LEU 45 + HA LEU 45 OK 45 45 100 100 2.8-2.9 2.9=100 H GLN 64 - HA LEU 62 far 0 97 0 - 3.8-4.3 H LEU 93 - HA LEU 62 far 0 100 0 - 7.4-8.2 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 4 assignments used, quality = 0.34: H GLN 59 + HB2 LEU 62 OK 34 68 50 100 5.0-5.8 2.9/2198=93, 838=68, ~1873=59, ~2290=57...(11) H ALA 116 - HB2 LEU 62 far 0 97 0 - 6.9-7.3 H LEU 89 - HB2 LEU 62 far 0 99 0 - 8.2-10.1 H LEU 68 - HB2 LEU 62 far 0 100 0 - 9.0-10.2 Violated in 12 structures by 0.11 A. Peak 2296 from c13no.peaks (7.75, 1.31, 42.19 ppm; 4.27 A): 1 out of 3 assignments used, quality = 0.80: H ALA 63 + HB3 LEU 62 OK 80 81 100 100 3.1-3.5 901=79, 899/1.8=76, 176/3.8=58, 2303/3.1=54...(9) H ALA 117 - HB3 LEU 62 far 0 97 0 - 8.7-9.4 H GLU 90 - HB3 LEU 62 far 0 100 0 - 9.0-11.1 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 4 assignments used, quality = 0.00: H LEU 89 + HB3 LEU 62 far 0 99 0 - 6.6-8.9 H GLN 59 + HB3 LEU 62 far 0 68 0 - 6.7-7.5 H ALA 116 + HB3 LEU 62 far 0 97 0 - 7.3-7.6 H LEU 68 + HB3 LEU 62 far 0 100 0 - 8.3-9.4 Violated in 20 structures by 1.55 A. Peak 2298 from c13no.peaks (6.93, 1.39, 26.98 ppm; 5.24 A): 2 out of 3 assignments used, quality = 0.98: QD PHE 92 + HG LEU 62 OK 97 97 100 100 2.3-5.1 147/2.1=96, 186/884=68, ~2309=64, ~166=63...(17) HE22 GLN 59 + HG LEU 62 OK 35 93 38 99 4.9-7.0 857/2.1=80, 867/2291=56, ~852=56, ~2207=44...(7) H LEU 96 - HG LEU 62 far 0 99 0 - 9.6-12.4 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 5 assignments used, quality = 0.73: H ALA 63 + HG LEU 62 OK 73 81 90 100 4.3-5.1 2303/2.1=81, 2296/3.0=77, 1878/3.0=74, 5.5=72...(11) H ALA 117 - HG LEU 62 far 0 97 0 - 6.3-8.0 H GLY 94 - HG LEU 62 far 0 68 0 - 8.9-11.0 H GLU 90 - HG LEU 62 far 0 100 0 - 9.1-10.6 H HIS 51 - HG LEU 62 far 0 73 0 - 9.8-13.0 Violated in 4 structures by 0.02 A. Peak 2300 from c13no.peaks (8.14, 1.39, 26.98 ppm; 4.01 A increased from 3.77 A): 1 out of 3 assignments used, quality = 0.85: H LEU 62 + HG LEU 62 OK 85 85 100 100 2.2-3.9 884=85, 2313/2.1=71, 2304/2.1=65, 883/3.0=63...(17) H GLN 64 - HG LEU 62 far 0 97 0 - 5.8-7.0 H LEU 93 - HG LEU 62 far 0 100 0 - 6.6-8.6 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 5 assignments used, quality = 1.00: QD PHE 92 + QD1 LEU 62 OK 100 100 100 100 2.1-4.0 147/2.1=88, 2.2/2302=61, 2.4/2277=56, ~2309=48...(16) HE22 GLN 59 + QD1 LEU 62 OK 80 100 80 100 3.9-4.7 857=80, 856/1619=71, 867/2290=53, 1.7/852=47...(12) HZ PHE 92 + QD1 LEU 62 OK 69 73 95 98 3.3-4.5 2.2/2302=61, 176/1619=48, ~2309=48, ~166=46...(9) H LEU 96 - QD1 LEU 62 far 0 85 0 - 7.8-9.7 H PHE 50 - QD1 LEU 62 far 0 81 0 - 9.7-11.7 Violated in 0 structures by 0.00 A. Peak 2302 from c13no.peaks (7.03, 0.48, 25.37 ppm; 4.95 A): 1 out of 3 assignments used, quality = 0.83: QE PHE 92 + QD1 LEU 62 OK 83 83 100 100 2.5-3.9 2309/2.1=84, 1657/1619=77, ~147=68, ~2308=68...(18) QD PHE 50 - QD1 LEU 62 far 0 100 0 - 5.8-7.9 HD2 HIS 51 - QD1 LEU 62 far 0 99 0 - 9.9-11.8 Violated in 0 structures by 0.00 A. Peak 2303 from c13no.peaks (7.75, 0.48, 25.37 ppm; 4.58 A): 1 out of 4 assignments used, quality = 0.65: H ALA 63 + QD1 LEU 62 OK 65 65 100 100 4.0-4.2 4.8=84, 2296/3.1=67, 2299/2.1=66, 1878/3.1=54...(13) H ALA 117 - QD1 LEU 62 far 0 100 0 - 4.9-5.6 H GLY 94 - QD1 LEU 62 far 0 83 0 - 7.6-9.1 H GLU 90 - QD1 LEU 62 far 0 99 0 - 7.8-8.9 Violated in 0 structures by 0.00 A. Peak 2304 from c13no.peaks (8.13, 0.48, 25.37 ppm; 4.22 A): 1 out of 3 assignments used, quality = 0.95: H LEU 62 + QD1 LEU 62 OK 95 95 100 100 1.9-3.3 889=93, 2313/2.1=76, 2300/2.1=76, 883/3.1=73...(21) H GLN 64 - QD1 LEU 62 far 0 100 0 - 5.1-6.2 H LEU 93 - QD1 LEU 62 far 0 100 0 - 5.7-7.0 Violated in 0 structures by 0.00 A. Peak 2305 from c13no.peaks (8.52, 0.48, 25.37 ppm; 4.22 A): 2 out of 4 assignments used, quality = 0.99: H ALA 116 + QD1 LEU 62 OK 97 97 100 100 3.5-4.0 2.9/1619=81, 978=80, 977/2.1=52, 3.0/3885=50...(14) H GLN 59 + QD1 LEU 62 OK 63 68 93 100 3.9-4.3 2.9/2290=74, 840/1619=41, 2295/3.1=40, ~2291=36...(18) H LEU 89 - QD1 LEU 62 far 0 99 0 - 6.4-7.5 H LEU 68 - QD1 LEU 62 far 0 100 0 - 8.4-9.9 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): 1 out of 2 assignments used, quality = 0.38: H LEU 65 + QD1 LEU 62 OK 38 85 45 100 4.8-6.3 2315/2.1=84, 203/4.0=69, 202/4.8=54, 934/5.8=42...(8) H ARG 66 - QD1 LEU 62 far 5 63 8 - 5.5-6.5 Violated in 9 structures by 0.34 A. Peak 2307 from c13no.peaks (8.95, 0.48, 25.37 ppm; 5.15 A increased from 4.85 A): 1 out of 3 assignments used, quality = 0.87: H GLU 113 + QD1 LEU 62 OK 87 87 100 100 3.6-5.2 2.9/3837=87, 2316/2.1=84, 1274=82, 3.9/3792=62...(18) H VAL 88 - QD1 LEU 62 far 0 95 0 - 7.3-8.2 H GLY 110 - QD1 LEU 62 far 0 63 0 - 8.9-9.7 Violated in 4 structures by 0.00 A. Peak 2308 from c13no.peaks (6.92, 0.29, 24.07 ppm; 3.79 A): 1 out of 5 assignments used, quality = 1.00: QD PHE 92 + QD2 LEU 62 OK 100 100 100 100 2.5-3.6 147=100, 2.2/2309=52, 2.4/3238=41, 2395/2361=38...(21) HZ PHE 92 - QD2 LEU 62 far 0 73 0 - 4.5-5.6 HE22 GLN 59 - QD2 LEU 62 far 0 100 0 - 5.9-6.6 H LEU 96 - QD2 LEU 62 far 0 85 0 - 8.0-9.5 H PHE 50 - QD2 LEU 62 far 0 81 0 - 9.0-10.1 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): 1 out of 2 assignments used, quality = 0.91: QE PHE 92 + QD2 LEU 62 OK 91 93 98 100 3.6-4.6 2.2/147=88, 166=87, 2302/2.1=64, 1657/1618=58...(20) QD PHE 50 - QD2 LEU 62 far 0 97 0 - 6.0-6.9 Violated in 2 structures by 0.01 A. Peak 2310 from c13no.peaks (7.37, 0.29, 24.07 ppm; 5.50 A increased from 5.32 A): 1 out of 2 assignments used, quality = 0.55: QE PHE 47 + QD2 LEU 62 OK 55 100 55 100 5.1-5.8 2762/2262=76, 2397/2361=75, 315/2367=64, 95/3141=61...(9) H GLU 67 - QD2 LEU 62 far 0 78 0 - 6.5-7.3 Violated in 19 structures by 0.14 A. Peak 2311 from c13no.peaks (7.75, 0.29, 24.07 ppm; 4.92 A increased from 4.37 A): 1 out of 5 assignments used, quality = 0.81: H ALA 63 + QD2 LEU 62 OK 81 81 100 100 4.5-4.8 4.8=100 H GLU 90 - QD2 LEU 62 far 0 100 0 - 5.8-7.0 H ALA 117 - QD2 LEU 62 far 0 97 0 - 6.3-6.8 H GLY 94 - QD2 LEU 62 far 0 68 0 - 6.6-7.8 H HIS 51 - QD2 LEU 62 far 0 73 0 - 9.1-10.1 Violated in 0 structures by 0.00 A. Peak 2312 from c13no.peaks (7.93, 0.29, 24.07 ppm; 5.50 A increased from 5.15 A): 2 out of 3 assignments used, quality = 0.73: H ALA 115 + QD2 LEU 62 OK 64 81 80 100 5.3-5.6 2.9/1678=79, 1288/2.1=64, 565/977=60, 5.7/1618=60...(10) H GLN 91 + QD2 LEU 62 OK 25 99 25 100 5.4-6.5 1159/2262=75, 413/2317=73, 3155/3141=54, 1158/3238=52...(13) H VAL 119 - QD2 LEU 62 far 0 76 0 - 8.1-8.6 Violated in 0 structures by 0.00 A. Peak 2313 from c13no.peaks (8.14, 0.29, 24.07 ppm; 3.99 A increased from 3.76 A): 1 out of 3 assignments used, quality = 0.85: H LEU 62 + QD2 LEU 62 OK 85 85 100 100 3.6-3.9 888=85, 2300/2.1=70, 3.0/147=69, 2304/2.1=65...(21) H LEU 93 - QD2 LEU 62 far 0 100 0 - 4.5-5.7 H GLN 64 - QD2 LEU 62 far 0 97 0 - 5.5-5.9 Violated in 0 structures by 0.00 A. Peak 2314 from c13no.peaks (8.52, 0.29, 24.07 ppm; 4.87 A increased from 4.33 A): 2 out of 4 assignments used, quality = 0.99: H ALA 116 + QD2 LEU 62 OK 97 97 100 100 4.4-4.8 977=86, 2.9/1618=86, 978/2.1=82, ~1619=63...(13) H LEU 89 + QD2 LEU 62 OK 49 99 50 100 4.2-5.4 4.3/2262=73, 1133=71, 3.0/3177=70, 3.6/3141=54...(10) H GLN 59 - QD2 LEU 62 far 0 68 0 - 6.3-6.7 H LEU 68 - QD2 LEU 62 far 0 100 0 - 7.4-8.2 Violated in 0 structures by 0.00 A. Peak 2315 from c13no.peaks (8.64, 0.29, 24.07 ppm; 5.17 A increased from 4.60 A): 1 out of 1 assignment used, quality = 0.95: H LEU 65 + QD2 LEU 62 OK 95 95 100 100 4.6-5.1 938=83, 2400/2361=76, 203/147=71, 2306/2.1=70...(14) Violated in 0 structures by 0.00 A. Peak 2316 from c13no.peaks (8.94, 0.29, 24.07 ppm; 4.73 A): 1 out of 3 assignments used, quality = 0.96: H GLU 113 + QD2 LEU 62 OK 96 96 100 100 3.2-4.0 1275=87, 3.6/2289=76, 2.9/3836=74, 3.9/2265=72...(18) H VAL 88 - QD2 LEU 62 far 0 85 0 - 5.1-5.8 H GLY 110 - QD2 LEU 62 far 0 78 0 - 8.4-9.1 Violated in 0 structures by 0.00 A. Peak 2317 from c13no.peaks (9.16, 0.29, 24.07 ppm; 4.88 A increased from 4.60 A): 1 out of 1 assignment used, quality = 0.98: H PHE 92 + QD2 LEU 62 OK 98 98 100 100 3.7-4.9 1172=98, 1169/2262=67, 4.5/147=64, 2401/2361=64...(15) Violated in 2 structures by 0.00 A. Peak 2318 from c13no.peaks (7.73, 4.10, 55.75 ppm; 3.53 A): 1 out of 1 assignment used, quality = 1.00: H ALA 63 + HA ALA 63 OK 100 100 100 100 2.7-2.8 2.9=100 Violated in 0 structures by 0.00 A. Peak 2319 from c13no.peaks (8.67, 4.10, 55.75 ppm; 4.23 A): 1 out of 1 assignment used, quality = 0.98: H ARG 66 + HA ALA 63 OK 98 98 100 100 3.6-4.1 213=98, 208/3.6=52, 2439/2421=31, 940/2422=30...(10) Violated in 0 structures by 0.00 A. Peak 2320 from c13no.peaks (8.11, 4.10, 55.75 ppm; 3.93 A): 1 out of 2 assignments used, quality = 0.78: H GLN 64 + HA ALA 63 OK 78 78 100 100 3.5-3.5 3.6=100 H LEU 62 - HA ALA 63 far 0 95 0 - 5.2-5.5 Violated in 0 structures by 0.00 A. Peak 2321 from c13no.peaks (2.75, 1.55, 18.36 ppm; 3.90 A): 1 out of 2 assignments used, quality = 0.84: HG2 GLN 64 + QB ALA 63 OK 84 85 100 99 2.8-3.0 2326=66, 2339/1697=56, 3.5/917=40, 895/2.9=33...(10) HB3 ASP 120 - QB ALA 117 far 0 36 0 - 4.5-5.1 Violated in 0 structures by 0.00 A. Peak 2322 from c13no.peaks (2.72, 2.14, 29.07 ppm; 3.40 A): 2 out of 11 assignments used, quality = 1.00: HG2 GLN 64 + HB3 GLN 64 OK 100 100 100 100 2.7-2.8 3.0=100 HG2 GLN 71 + QB GLN 71 OK 74 74 100 100 2.1-2.4 2.5=100 HG2 GLN 71 - QB GLU 67 far 0 53 0 - 3.9-5.6 QB PRO 40 - QB GLN 71 far 0 83 0 - 4.7-6.4 HG2 GLN 64 - QB GLU 67 far 0 68 0 - 5.1-5.9 HG2 GLN 64 - HB2 GLU 60 far 0 56 0 - 5.5-5.9 HA ARG 44 - QB GLN 71 far 0 87 0 - 5.5-7.8 HA ARG 44 - QB GLU 67 far 0 64 0 - 8.5-10.6 HG2 GLN 71 - HB3 GLN 64 far 0 87 0 - 9.1-10.0 QB PRO 40 - QB GLU 67 far 0 61 0 - 9.9-11.5 HB3 ASP 120 - HB2 GLU 60 far 0 55 0 - 9.9-10.5 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 6 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 - 4.8-7.9 QB GLU 67 - HB2 GLN 64 far 0 76 0 - 5.0-6.2 QG GLU 53 - HB2 GLN 64 far 0 99 0 - 6.4-6.8 HB2 GLU 60 - HB2 GLN 64 far 0 85 0 - 6.8-7.4 QB GLN 71 - HB2 GLN 64 far 0 100 0 - 9.6-10.9 Violated in 0 structures by 0.00 A. Peak 2324 from c13no.peaks (2.48, 2.28, 29.07 ppm; 3.44 A): 1 out of 1 assignment used, quality = 1.00: HG3 GLN 64 + HB2 GLN 64 OK 100 100 100 100 2.2-2.2 3.0=100 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 1 assignment used, quality = 1.00: HG2 GLN 64 + HG3 GLN 64 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2326 from c13no.peaks (1.56, 2.73, 34.43 ppm; 4.11 A): 1 out of 2 assignments used, quality = 0.92: QB ALA 63 + HG2 GLN 64 OK 92 92 100 100 2.8-3.0 2321=78, 911/907=69, 900/895=49, 4.9/159=43...(10) QG ARG 66 - HG2 GLN 64 far 0 65 0 - 5.3-5.6 Violated in 0 structures by 0.00 A. Peak 2327 from c13no.peaks (1.02, 2.73, 34.43 ppm; 4.58 A): 0 out of 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 2 assignments used, quality = 0.87: HA ALA 61 + HG2 GLN 64 OK 87 87 100 100 3.5-4.1 2349/1.8=92, 2330/3.0=70, 185/912=52, 207/2340=46...(9) HB THR 56 - HG2 GLN 64 far 0 99 0 - 7.4-8.4 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 = 0.93: HA ALA 61 + HB2 GLN 64 OK 93 95 100 99 2.9-3.7 2349/2334=71, 2329/3.0=54, 71/264=54, 207/931=46...(8) HB THR 56 - HB2 GLN 64 far 0 95 0 - 8.1-9.4 Violated in 0 structures by 0.00 A. Peak 2331 from c13no.peaks (4.12, 2.14, 29.07 ppm; 3.12 A): 2 out of 13 assignments used, quality = 1.00: HA GLN 64 + HB3 GLN 64 OK 100 100 100 100 2.3-2.3 3.0=100 HA GLN 64 + QB GLU 67 OK 28 68 58 71 2.7-3.6 2454/2.5=33, 214/3.4=32, 2453/2.5=21, 1340=17 HA ALA 63 - QB GLU 67 far 0 49 0 - 4.2-5.9 HA ARG 74 - QB GLN 71 far 0 84 0 - 5.7-6.6 HA PHE 50 - HB3 GLN 64 far 0 83 0 - 6.5-7.9 HA ALA 63 - HB3 GLN 64 far 0 83 0 - 6.5-6.6 HA TYR 52 - HB2 GLU 60 far 0 40 0 - 6.6-7.8 HA ALA 63 - HB2 GLU 60 far 0 40 0 - 7.9-8.4 HA GLN 64 - HB2 GLU 60 far 0 56 0 - 8.1-8.5 HA TYR 52 - HB3 GLN 64 far 0 83 0 - 8.2-9.3 HA GLN 64 - QB GLN 71 far 0 91 0 - 8.3-9.6 HA ARG 74 - QB GLU 67 far 0 62 0 - 8.5-9.9 HA PHE 50 - QB GLU 67 far 0 49 0 - 9.2-11.4 Violated in 0 structures by 0.00 A. Peak 2332 from c13no.peaks (4.30, 2.14, 29.07 ppm; 4.55 A increased from 3.83 A): 3 out of 6 assignments used, quality = 0.82: HA ALA 61 + HB2 GLU 60 OK 47 49 98 98 4.2-4.6 3.0/891=72, ~2252=50, 6.0=43, 2256/4.0=40...(9) HA ALA 61 + HB3 GLN 64 OK 42 95 45 100 4.3-5.1 2330/1.8=86, 2349/3.0=76, 2329/3.0=63, 207/2348=49...(7) HB THR 56 + HB2 GLU 60 OK 42 49 85 100 4.5-4.7 ~1767=68, 2105/3.0=63, ~2233=63, 3.0/2107=58...(11) HA ALA 61 - QB GLU 67 far 0 60 0 - 7.5-8.7 HA ALA 55 - HB2 GLU 60 far 0 34 0 - 8.2-8.3 HB THR 56 - HB3 GLN 64 far 0 95 0 - 8.4-9.7 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 2 assignments used, quality = 1.00: HG3 GLN 64 + HG2 GLN 64 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 CYS 69 - HG2 GLN 64 far 0 68 0 - 10.0-12.5 Violated in 0 structures by 0.00 A. Peak 2334 from c13no.peaks (2.28, 2.48, 34.43 ppm; 2.74 A): 1 out of 2 assignments used, quality = 0.96: HB2 GLN 64 + HG3 GLN 64 OK 96 100 100 96 2.2-2.2 3.0=76, 909/908=30, 3.0/1336=28, 2330/2349=20...(9) HG3 GLU 67 - HG3 GLN 64 far 0 60 0 - 7.6-8.5 Violated in 0 structures by 0.00 A. Peak 2335 from c13no.peaks (2.14, 2.48, 34.43 ppm; 3.07 A increased from 2.73 A): 1 out of 5 assignments used, quality = 1.00: HB3 GLN 64 + HG3 GLN 64 OK 100 100 100 100 2.9-2.9 3.0=100 HB2 GLU 60 - HG3 GLN 64 far 0 85 0 - 4.7-5.2 QG GLU 53 - HG3 GLN 64 far 0 99 0 - 5.5-6.1 QB GLU 67 - HG3 GLN 64 far 0 76 0 - 6.2-7.0 HB2 LEU 68 - HG3 GLN 64 far 0 87 0 - 7.0-10.1 Violated in 0 structures by 0.00 A. Peak 2336 from c13no.peaks (6.88, 2.73, 34.43 ppm; 4.14 A): 1 out of 2 assignments used, quality = 1.00: HE22 GLN 64 + HG2 GLN 64 OK 100 100 100 100 3.5-3.5 3.5=100 H PHE 50 - HG2 GLN 64 far 0 85 0 - 10.0-11.1 Violated in 0 structures by 0.00 A. Peak 2337 from c13no.peaks (7.66, 2.73, 34.43 ppm; 3.77 A): 1 out of 1 assignment used, quality = 1.00: HE21 GLN 64 + HG2 GLN 64 OK 100 100 100 100 2.2-2.4 3.5=100 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 - 8.8-9.7 Violated in 20 structures by 4.67 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 2.1-2.2 907=100, 908/1.8=70, 909/3.0=58, 2.9/159=52...(18) H LEU 62 - HG2 GLN 64 far 0 95 0 - 5.5-5.6 Violated in 0 structures by 0.00 A. Peak 2340 from c13no.peaks (8.63, 2.73, 34.43 ppm; 4.58 A): 1 out of 1 assignment used, quality = 1.00: H LEU 65 + HG2 GLN 64 OK 100 100 100 100 4.1-4.2 939=90, 2352/1.8=84, 931/3.0=80, 201/2339=77...(15) Violated in 0 structures by 0.00 A. Peak 2341 from c13no.peaks (7.35, 2.14, 29.07 ppm; 3.79 A increased from 3.57 A): 1 out of 6 assignments used, quality = 0.90: H TRP 72 + QB GLN 71 OK 90 91 100 100 2.8-3.7 4.0=83, 225/275=61, 1652/1628=45, 2622/2.5=41...(12) H TRP 72 - QB GLU 67 far 0 68 0 - 6.7-7.8 QE PHE 47 - QB GLU 67 far 0 46 0 - 6.9-8.1 QE PHE 47 - HB3 GLN 64 far 0 78 0 - 7.6-8.8 QE PHE 47 - QB GLN 71 far 0 65 0 - 7.6-9.3 HZ2 TRP 72 - QB GLN 71 far 0 74 0 - 9.4-10.5 Violated in 0 structures by 0.00 A. Peak 2342 from c13no.peaks (7.35, 2.28, 29.07 ppm; 4.43 A): 0 out of 1 assignment used, quality = 0.00: QE PHE 47 + HB2 GLN 64 far 0 78 0 - 6.7-7.6 Violated in 20 structures by 2.69 A. Peak 2343 from c13no.peaks (8.13, 2.28, 29.07 ppm; 3.63 A): 1 out of 3 assignments used, quality = 1.00: H GLN 64 + HB2 GLN 64 OK 100 100 100 100 2.8-2.9 909=100, 910/1.8=73, 908/2334=61, 2339/3.0=58...(18) H LEU 62 - HB2 GLN 64 far 0 95 0 - 5.5-5.9 HE1 HIS 51 - HB2 GLN 64 far 0 71 0 - 9.3-9.9 Violated in 0 structures by 0.00 A. Peak 2344 from c13no.peaks (8.63, 2.28, 29.07 ppm; 4.11 A): 1 out of 1 assignment used, quality = 1.00: H LEU 65 + HB2 GLN 64 OK 100 100 100 100 2.2-3.0 931=97, 2348/1.8=72, 201/909=69, 2352/2334=60...(15) Violated in 0 structures by 0.00 A. Peak 2345 from c13no.peaks (8.13, 4.12, 59.24 ppm; 3.52 A): 1 out of 6 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 - 6.0-6.6 H LEU 62 - HA TYR 52 far 0 62 0 - 6.5-7.0 H LEU 62 - HA GLN 64 far 0 95 0 - 6.9-7.0 H GLN 64 - HA TYR 52 far 0 70 0 - 8.0-8.7 H LEU 93 - HA TYR 52 far 0 71 0 - 8.2-8.9 Violated in 0 structures by 0.00 A. Peak 2346 from c13no.peaks (8.63, 4.12, 59.24 ppm; 4.10 A): 1 out of 2 assignments used, quality = 1.00: H LEU 65 + HA GLN 64 OK 100 100 100 100 3.5-3.6 3.6=100 H LEU 65 - HA TYR 52 far 0 70 0 - 7.8-8.4 Violated in 0 structures by 0.00 A. Peak 2347 from c13no.peaks (8.13, 2.14, 29.07 ppm; 3.82 A increased from 3.60 A): 1 out of 9 assignments used, quality = 1.00: H GLN 64 + HB3 GLN 64 OK 100 100 100 100 3.6-3.6 910=100, 909/1.8=89, 2339/3.0=64, 2.9/1340=63...(20) H GLN 64 - QB GLU 67 far 0 67 0 - 4.7-5.6 H LEU 62 - HB2 GLU 60 far 0 49 0 - 5.0-5.4 H GLN 64 - HB2 GLU 60 far 0 56 0 - 6.0-6.3 H LEU 45 - QB GLN 71 far 0 65 0 - 6.7-9.3 H LEU 62 - HB3 GLN 64 far 0 95 0 - 7.0-7.2 H LEU 62 - QB GLU 67 far 0 60 0 - 8.3-9.0 HE1 HIS 51 - HB2 GLU 60 far 0 33 0 - 9.3-10.7 HE1 HIS 51 - HB3 GLN 64 far 0 71 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 2348 from c13no.peaks (8.63, 2.14, 29.07 ppm; 4.27 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 3.6-4.2 932=98, 931/1.8=91, 201/910=66, 3.6/1340=63...(18) H LEU 65 - QB GLU 67 far 0 67 0 - 4.8-5.5 H LEU 65 - HB2 GLU 60 far 0 56 0 - 7.8-8.2 HE ARG 44 - QB GLN 71 far 0 91 0 - 7.8-11.1 H LEU 65 - QB GLN 71 far 0 90 0 - 9.3-10.7 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 = 0.90: HA ALA 61 + HG3 GLN 64 OK 90 95 100 96 1.9-2.5 2329/1.8=55, 2330/2334=55, 207/2352=34, 185/3.5=34...(7) HB THR 56 - HG3 GLN 64 far 0 95 0 - 6.4-7.6 Violated in 0 structures by 0.00 A. Peak 2351 from c13no.peaks (8.13, 2.48, 34.43 ppm; 3.60 A): 1 out of 2 assignments used, quality = 1.00: H GLN 64 + HG3 GLN 64 OK 100 100 100 100 2.4-2.6 908=100, 907/1.8=77, 909/2334=66, 910/3.0=54...(19) H LEU 62 - HG3 GLN 64 far 0 99 0 - 4.6-4.8 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 3.6-4.0 931/2334=75, 939/1.8=72, 201/908=68, 2348/3.0=61...(14) 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 3.7-3.8 3.5=100 H PHE 50 - HG3 GLN 64 far 0 85 0 - 9.0-9.9 HZ PHE 92 - HG3 GLN 64 far 0 90 0 - 9.3-10.4 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 - 8.5-9.1 Violated in 20 structures by 4.36 A. Peak 2355 from c13no.peaks (3.79, 1.35, 44.11 ppm; 4.34 A): 2 out of 5 assignments used, quality = 1.00: HA ARG 66 + HB3 LEU 65 OK 97 99 100 98 4.0-4.4 3.0/943=71, 3845/2364=41, 3.6/954=39, 5.8/933=36...(10) HA LEU 62 + HB3 LEU 65 OK 94 97 98 100 3.7-4.4 2368/3.1=68, 2356/1.8=60, 203/933=59, 2369/3.1=52...(11) HA LEU 84 - HB3 LEU 65 far 0 60 0 - 6.2-7.0 HD3 PRO 112 - HB3 LEU 65 far 0 93 0 - 8.5-9.5 HA GLU 113 - HB3 LEU 65 far 0 99 0 - 9.0-10.2 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 5 assignments used, quality = 1.00: HA LEU 62 + HB2 LEU 65 OK 99 100 100 100 2.1-2.7 2368/3.1=66, 203/930=58, 2369/3.1=46, 147/2366=45...(12) HA ARG 66 + HB2 LEU 65 OK 26 89 30 96 4.1-4.6 ~943=46, 2355/1.8=37, 5.8/930=35, 3845/2365=31...(10) HA LEU 84 - HB2 LEU 65 far 0 83 0 - 6.9-8.1 HA GLU 113 - HB2 LEU 65 far 0 92 0 - 8.0-9.0 HD3 PRO 112 - HB2 LEU 65 far 0 76 0 - 8.9-9.4 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 4 assignments used, quality = 1.00: HB3 LEU 65 + QD1 LEU 65 OK 100 100 100 100 2.5-3.1 3.1=100 HB3 LEU 89 - QD1 LEU 65 far 0 87 0 - 6.3-8.4 HB3 LEU 93 - QD1 LEU 65 far 0 87 0 - 7.2-8.9 HB3 LEU 86 - QD1 LEU 65 far 0 95 0 - 9.1-10.8 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 2.0-2.2 3.1=100 HB2 LEU 93 - QD1 LEU 65 far 0 92 0 - 6.5-7.9 QB ARG 46 - QD1 LEU 65 far 0 81 0 - 7.4-8.8 HB2 GLU 53 - QD1 LEU 65 far 0 63 0 - 8.1-9.3 HB3 GLU 113 - QD1 LEU 65 far 0 65 0 - 8.8-10.1 HB3 GLU 81 - QD1 LEU 65 far 0 99 0 - 9.5-12.4 Violated in 0 structures by 0.00 A. Peak 2359 from c13no.peaks (3.26, 0.60, 25.69 ppm; 3.90 A): 1 out of 5 assignments used, quality = 1.00: HB2 PHE 50 + QD2 LEU 65 OK 100 100 100 100 2.5-2.8 2.5/281=77, 1.8/2370=76, 2014=70, 772/779=49...(13) HB2 PHE 47 - QD2 LEU 65 far 9 89 10 - 3.9-4.9 QD ARG 46 - QD2 LEU 65 far 0 100 0 - 6.6-8.6 HD2 ARG 70 - QD2 LEU 65 far 0 63 0 - 9.2-10.4 HD3 PRO 97 - QD2 LEU 65 far 0 83 0 - 10.0-11.0 Violated in 0 structures by 0.00 A. Peak 2360 from c13no.peaks (3.07, 0.60, 25.69 ppm; 5.29 A increased from 4.23 A): 1 out of 4 assignments used, quality = 0.76: HB3 PHE 92 + QD2 LEU 65 OK 76 76 100 100 3.9-5.1 3.0/3229=78, ~2395=74, 3233/2.1=72, ~2394=68...(14) HB2 PHE 92 - QD2 LEU 65 far 3 63 5 - 5.1-6.2 HB2 CYS 49 - QD2 LEU 65 far 0 99 0 - 6.5-7.7 HD2 ARG 66 - QD2 LEU 65 far 0 92 0 - 7.4-8.7 Violated in 0 structures by 0.00 A. Peak 2361 from c13no.peaks (0.29, 0.75, 26.34 ppm; 3.78 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 62 + QD1 LEU 65 OK 99 99 100 100 2.3-3.6 2261=89, 147/2368=47, 147/2395=46, 1595/1598=36...(18) QD1 LEU 73 - QD1 LEU 65 far 0 95 0 - 7.2-8.1 Violated in 0 structures by 0.00 A. Peak 2362 from c13no.peaks (0.98, 0.75, 26.34 ppm; 3.08 A): 1 out of 4 assignments used, quality = 0.99: HG LEU 65 + QD1 LEU 65 OK 99 99 100 100 2.1-2.1 2.1=100 QD2 LEU 68 - QD1 LEU 65 far 0 90 0 - 5.7-7.2 QG2 VAL 119 - QD1 LEU 65 far 0 100 0 - 6.7-7.7 QD2 LEU 87 - QD1 LEU 65 far 0 90 0 - 7.2-8.6 Violated in 0 structures by 0.00 A. Peak 2363 from c13no.peaks (0.75, 0.98, 27.31 ppm; 3.58 A): 1 out of 4 assignments used, quality = 1.00: QD1 LEU 65 + HG LEU 65 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 89 - HG LEU 65 far 0 89 0 - 7.0-9.9 QD1 LEU 87 - HG LEU 65 far 0 92 0 - 7.5-9.5 QD1 LEU 84 - HG LEU 65 far 0 92 0 - 8.0-9.1 Violated in 0 structures by 0.00 A. Peak 2364 from c13no.peaks (0.92, 1.35, 44.11 ppm; 4.22 A increased from 3.97 A): 1 out of 4 assignments used, quality = 0.95: QG1 VAL 88 + HB3 LEU 65 OK 95 96 100 99 2.3-4.2 2365/1.8=81, 945/943=46, 2262/2367=42, 2762/315=38...(10) QD2 LEU 86 - HB3 LEU 65 far 0 60 0 - 9.2-10.9 QD1 LEU 93 - HB3 LEU 65 far 0 90 0 - 9.6-10.6 Violated in 1 structures by 0.00 A. Peak 2365 from c13no.peaks (0.92, 1.95, 44.11 ppm; 4.00 A): 1 out of 2 assignments used, quality = 0.84: QG1 VAL 88 + HB2 LEU 65 OK 84 87 100 97 2.4-4.0 2364/1.8=69, 3146=40, 945/4.6=34, 2262/2366=33...(10) QD1 LEU 93 - HB2 LEU 65 far 0 97 0 - 9.8-10.7 Violated in 1 structures by 0.00 A. Peak 2366 from c13no.peaks (0.28, 1.95, 44.11 ppm; 5.01 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 62 + HB2 LEU 65 OK 100 100 100 100 3.2-3.7 2261/3.1=88, 2367/1.8=79, 2375/3.0=65, 2262/2365=65...(12) QD1 LEU 73 - HB2 LEU 65 far 0 100 0 - 7.4-7.9 Violated in 0 structures by 0.00 A. Peak 2367 from c13no.peaks (0.28, 1.35, 44.11 ppm; 5.04 A): 1 out of 4 assignments used, quality = 0.98: QD2 LEU 62 + HB3 LEU 65 OK 98 98 100 100 4.1-4.6 2261/3.1=87, 2366/1.8=80, 2262/2364=72, 2375/3.0=67...(10) QD1 LEU 73 - HB3 LEU 65 far 0 100 0 - 6.2-6.9 HB3 ARG 44 - HB3 LEU 65 far 0 87 0 - 9.9-12.0 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 8 assignments used, quality = 0.98: HA LEU 62 + QD1 LEU 65 OK 98 99 100 100 1.9-2.5 147/2361=51, 2369/2.1=47, 203/936=47, 3.0/887=45...(16) HA ARG 66 - QD1 LEU 65 far 0 97 0 - 5.6-6.0 HA GLU 113 - QD1 LEU 65 far 0 98 0 - 6.6-7.9 HD3 PRO 112 - QD1 LEU 65 far 0 89 0 - 7.1-8.8 HA LEU 84 - QD1 LEU 65 far 0 68 0 - 7.2-8.5 HA2 GLY 94 - QD1 LEU 65 far 0 100 0 - 8.1-8.9 HD2 PRO 97 - QD1 LEU 65 far 0 60 0 - 8.6-9.4 HD3 PRO 58 - QD1 LEU 65 far 0 68 0 - 8.7-9.2 Violated in 0 structures by 0.00 A. Peak 2369 from c13no.peaks (3.79, 0.60, 25.69 ppm; 4.88 A increased from 4.11 A): 1 out of 6 assignments used, quality = 0.92: HA LEU 62 + QD2 LEU 65 OK 92 95 98 100 4.3-5.0 2368/2.1=93, 203/937=69, 2380/2.1=68, 2356/3.1=55...(12) HA ARG 66 - QD2 LEU 65 far 0 99 0 - 5.4-5.7 HA2 GLY 94 - QD2 LEU 65 far 0 99 0 - 8.4-8.9 HD3 PRO 112 - QD2 LEU 65 far 0 96 0 - 8.8-9.7 HA GLU 113 - QD2 LEU 65 far 0 100 0 - 9.1-10.1 HD2 PRO 97 - QD2 LEU 65 far 0 73 0 - 9.5-10.6 Violated in 3 structures by 0.01 A. Peak 2370 from c13no.peaks (2.61, 0.60, 25.69 ppm; 3.85 A): 1 out of 3 assignments used, quality = 1.00: HB3 PHE 50 + QD2 LEU 65 OK 100 100 100 100 1.9-2.3 2.5/281=76, 1.8/2359=73, 2011=70, 775/779=47...(12) HB2 CYS 69 - QD2 LEU 65 far 0 96 0 - 4.4-6.9 HD3 ARG 44 - QD2 LEU 65 far 0 100 0 - 7.9-10.7 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 5 assignments used, quality = 0.78: HB3 LEU 65 + QD2 LEU 65 OK 78 78 100 100 2.0-2.7 3.1=100 HB3 LEU 62 - QD2 LEU 65 far 0 95 0 - 6.1-7.1 HB3 LEU 89 - QD2 LEU 65 far 0 99 0 - 7.7-9.0 HB3 LEU 86 - QD2 LEU 65 far 0 97 0 - 9.2-10.3 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 5 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 - 4.1-5.3 QD2 LEU 87 - QD2 LEU 65 far 0 97 0 - 6.6-7.4 QG2 VAL 119 - QD2 LEU 65 far 0 99 0 - 8.4-9.5 Violated in 0 structures by 0.00 A. Peak 2373 from c13no.peaks (0.75, 0.60, 25.69 ppm; 2.67 A): 1 out of 6 assignments used, quality = 1.00: QD1 LEU 65 + QD2 LEU 65 OK 100 100 100 100 2.0-2.1 2.1=100 QD1 LEU 87 - QD2 LEU 65 far 0 97 0 - 6.6-7.2 QD1 LEU 84 - QD2 LEU 65 far 0 97 0 - 6.8-7.2 QD2 LEU 89 - QD2 LEU 65 far 0 96 0 - 6.9-8.1 QD2 LEU 45 - QD2 LEU 65 far 0 83 0 - 7.6-8.8 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 4 assignments used, quality = 0.00: QD2 LEU 62 + QD2 LEU 65 far 0 100 0 - 4.5-5.4 QD1 LEU 73 + QD2 LEU 65 far 0 99 0 - 6.3-6.9 HB3 ARG 44 + QD2 LEU 65 far 0 99 0 - 8.2-9.7 Violated in 20 structures by 1.04 A. Peak 2375 from c13no.peaks (0.28, 0.98, 27.31 ppm; 5.06 A increased from 4.50 A): 1 out of 2 assignments used, quality = 0.98: QD2 LEU 62 + HG LEU 65 OK 98 98 100 100 4.0-4.9 2261/2.1=97, 2367/3.0=68, 2366/3.0=68, 4.0/2380=55...(11) QD1 LEU 73 - HG LEU 65 far 0 100 0 - 7.6-9.3 Violated in 0 structures by 0.00 A. Peak 2376 from c13no.peaks (1.34, 0.98, 27.31 ppm; 4.55 A): 1 out of 3 assignments used, quality = 1.00: HB3 LEU 65 + HG LEU 65 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 LEU 89 - HG LEU 65 far 0 97 0 - 7.9-11.2 HB3 LEU 93 - HG LEU 65 far 0 71 0 - 8.7-12.2 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 5 assignments used, quality = 1.00: HB2 LEU 65 + HG LEU 65 OK 100 100 100 100 2.5-2.7 3.0=100 QB ARG 46 - HG LEU 65 far 0 65 0 - 7.7-9.7 HB2 LEU 93 - HG LEU 65 far 0 81 0 - 8.1-11.1 QB ARG 70 - HG LEU 65 far 0 65 0 - 8.9-9.7 HB2 GLU 53 - HG LEU 65 far 0 78 0 - 10.0-12.2 Violated in 0 structures by 0.00 A. Peak 2378 from c13no.peaks (1.04, 3.92, 58.51 ppm; 3.78 A): 1 out of 2 assignments used, quality = 0.96: QD1 LEU 68 + HA LEU 65 OK 96 97 100 98 1.9-3.6 2485=95, 2511/2386=27, 2513/6.3=16, 2499/6.8=14...(8) 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 1 assignment used, quality = 0.90: HA PHE 47 + QD2 LEU 65 OK 90 100 100 90 3.0-3.8 101/303=72, 5.6/319=43, 7.2/291=24, 59/2014=17 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 5 assignments used, quality = 0.95: HA LEU 62 + HG LEU 65 OK 95 95 100 100 3.3-4.5 2368/2.1=97, 2369/2.1=84, 203/935=71, 2356/3.0=62...(13) HA ARG 66 - HG LEU 65 far 0 99 0 - 6.2-6.5 HD3 PRO 112 - HG LEU 65 far 0 96 0 - 8.7-11.2 HA GLU 113 - HG LEU 65 far 0 100 0 - 9.0-10.4 HA2 GLY 94 - HG LEU 65 far 0 99 0 - 9.3-11.9 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 1.9-2.6 315=97, 2.2/302=84, 317/3.0=83, 319/3.1=83...(19) H GLU 67 - HB3 LEU 65 far 12 93 13 - 4.8-5.6 HH2 TRP 72 - HB3 LEU 65 far 0 73 0 - 9.1-9.9 H TRP 72 - HB3 LEU 65 far 0 63 0 - 9.2-9.8 Violated in 0 structures by 0.00 A. Peak 2382 from c13no.peaks (8.64, 1.35, 44.11 ppm; 3.92 A): 1 out of 1 assignment used, quality = 0.95: H LEU 65 + HB3 LEU 65 OK 95 95 100 100 3.5-3.6 933=95, 930/1.8=82, 2400/3.1=56, 2408/3.1=54...(19) 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 2 assignments used, quality = 1.00: QE PHE 47 + HB2 LEU 65 OK 96 96 100 100 3.4-4.2 315/1.8=93, 317/3.0=84, 319/3.1=84, 93/3.0=77...(17) H GLU 67 + HB2 LEU 65 OK 89 99 90 100 4.6-5.2 954/1.8=69, 209/4.6=68, 957/3.1=57, 952/5.8=49...(13) 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 1 assignment used, quality = 0.95: H LEU 65 + HB2 LEU 65 OK 95 95 100 100 2.2-2.5 930=94, 933/1.8=75, 2400/3.1=56, 2408/3.1=54...(18) Violated in 0 structures by 0.00 A. Peak 2385 from c13no.peaks (6.94, 3.92, 58.51 ppm; 5.14 A): 0 out of 1 assignment used, quality = 0.00: QD PHE 92 + HA LEU 65 far 0 81 0 - 6.9-7.7 Violated in 20 structures by 2.10 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 2.4-3.2 102=74, 303/793=72, 302/3.0=67, 2.2/93=49...(9) 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 2.9-4.0 315/3.0=75, 2.2/2386=75, 319/793=74, 93=63...(9) H GLU 67 + HA LEU 65 OK 82 83 100 99 3.7-4.6 210/3.6=63, 954/3.0=41, 952/5.5=37, 214/5.4=36...(15) H TRP 72 - HA LEU 65 far 0 78 0 - 8.6-9.1 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 2 assignments used, quality = 0.94: H LEU 65 + HA LEU 65 OK 76 76 100 100 2.7-2.9 3.0=100 H ARG 66 + HA LEU 65 OK 73 73 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 2389 from c13no.peaks (8.14, 1.95, 44.11 ppm; 5.34 A): 2 out of 3 assignments used, quality = 1.00: H GLN 64 + HB2 LEU 65 OK 99 99 100 100 4.3-4.6 201/930=91, 208/4.6=65, 2407/3.1=64, 6.7=51...(13) H LEU 62 + HB2 LEU 65 OK 90 90 100 100 4.7-5.2 887/3.1=72, 3.0/2356=69, 2313/2366=63, ~2368=51...(12) H LEU 93 - HB2 LEU 65 far 0 100 0 - 7.7-8.6 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): 0 out of 3 assignments used, quality = 0.00: H GLN 64 + HB3 LEU 65 far 0 99 0 - 5.8-6.0 H LEU 62 + HB3 LEU 65 far 0 90 0 - 6.4-6.8 H LEU 93 + HB3 LEU 65 far 0 100 0 - 7.6-8.4 Violated in 3 structures by 0.00 A. Peak 2391 from c13no.peaks (7.37, 0.98, 27.31 ppm; 5.23 A): 1 out of 2 assignments used, quality = 1.00: QE PHE 47 + HG LEU 65 OK 100 100 100 100 2.8-4.9 319/2.1=99, 2397/2.1=90, 315/3.0=88, 317=78...(15) H GLU 67 - HG LEU 65 far 0 83 0 - 5.6-7.4 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 3 assignments used, quality = 0.64: H GLN 64 + HG LEU 65 OK 42 99 43 100 4.3-6.5 201/935=82, 2407/2.1=77, 208/5.6=56, 6.3/166=51...(15) H LEU 62 + HG LEU 65 OK 38 90 43 100 4.8-6.3 887/2.1=84, 3.0/2380=74, ~2368=67, 2313/2375=65...(13) H LEU 93 - HG LEU 65 far 0 100 0 - 6.0-8.9 Violated in 9 structures by 0.06 A. Peak 2393 from c13no.peaks (8.64, 0.98, 27.31 ppm; 4.44 A increased from 4.18 A): 1 out of 1 assignment used, quality = 0.89: H LEU 65 + HG LEU 65 OK 89 89 100 100 2.1-4.3 935=89, 2400/2.1=84, 2408/2.1=81, 3.0/166=73...(16) 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 4 assignments used, quality = 1.00: HA PHE 92 + QD1 LEU 65 OK 100 100 100 100 2.8-3.4 3230=95, 3.7/2395=40, 3.0/3233=38, 3229/2.1=37...(19) HA GLN 91 - QD1 LEU 65 far 0 85 0 - 4.8-5.8 HA PRO 112 - QD1 LEU 65 far 0 98 0 - 5.4-7.0 HA ARG 46 - QD1 LEU 65 far 0 99 0 - 8.7-9.9 Violated in 0 structures by 0.00 A. Peak 2395 from c13no.peaks (6.93, 0.75, 26.34 ppm; 3.57 A): 1 out of 3 assignments used, quality = 0.91: QD PHE 92 + QD1 LEU 65 OK 91 92 100 99 2.3-3.2 2.4/3233=49, 3.7/2394=47, 149=41, 147/2361=38...(15) H LEU 96 - QD1 LEU 65 far 0 100 0 - 7.0-7.8 HE22 GLN 59 - QD1 LEU 65 far 0 85 0 - 8.1-9.3 Violated in 0 structures by 0.00 A. Peak 2396 from c13no.peaks (7.03, 0.75, 26.34 ppm; 3.76 A): 1 out of 3 assignments used, quality = 1.00: QD PHE 50 + QD1 LEU 65 OK 100 100 100 100 2.3-3.5 284=100, 281/2.1=79, 283/2.1=65, 2.2/271=63...(16) QE PHE 92 - QD1 LEU 65 far 0 76 0 - 4.0-4.8 HD2 HIS 51 - QD1 LEU 65 far 0 97 0 - 7.9-8.9 Violated in 0 structures by 0.00 A. Peak 2397 from c13no.peaks (7.37, 0.75, 26.34 ppm; 4.54 A increased from 4.04 A): 1 out of 2 assignments used, quality = 1.00: QE PHE 47 + QD1 LEU 65 OK 100 100 100 100 3.4-4.4 319/2.1=92, 317/2.1=89, 315/3.1=72, 318=67...(16) H GLU 67 - QD1 LEU 65 far 0 83 0 - 5.3-6.4 Violated in 1 structures by 0.00 A. Peak 2398 from c13no.peaks (7.25, 0.75, 26.34 ppm; 4.96 A increased from 4.18 A): 1 out of 1 assignment used, quality = 0.98: QD PHE 47 + QD1 LEU 65 OK 98 98 100 100 4.4-4.9 304=98, 2404/2.1=97, 2.2/2397=84, 302/3.1=76...(13) Violated in 1 structures by 0.00 A. Peak 2399 from c13no.peaks (8.14, 0.75, 26.34 ppm; 4.30 A): 2 out of 4 assignments used, quality = 0.96: H LEU 62 + QD1 LEU 65 OK 90 90 100 100 3.3-3.8 887=71, 3.0/2368=70, 3.6/1598=62, 2313/2361=56...(16) H GLN 64 + QD1 LEU 65 OK 62 99 63 100 3.4-4.8 201/936=65, 2407/2.1=45, 208/946=45, 180/906=43...(17) H LEU 93 - QD1 LEU 65 far 0 100 0 - 4.9-6.1 HE1 HIS 51 - QD1 LEU 65 far 0 78 0 - 8.2-9.7 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 1 assignment used, quality = 0.89: H LEU 65 + QD1 LEU 65 OK 89 89 100 100 2.1-3.5 936=88, 2408/2.1=68, 2393/2.1=58, 930/3.1=58...(19) Violated in 0 structures by 0.00 A. Peak 2401 from c13no.peaks (9.16, 0.75, 26.34 ppm; 4.40 A increased from 4.14 A): 1 out of 1 assignment used, quality = 0.99: H PHE 92 + QD1 LEU 65 OK 99 99 100 100 2.9-4.3 1170=81, 3.0/2394=81, 1171/2.1=59, 4.5/2395=55...(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 2 assignments used, quality = 0.00: QD PHE 92 + QD2 LEU 65 far 0 92 0 - 4.3-5.3 H LEU 96 + QD2 LEU 65 far 0 100 0 - 7.6-8.4 Violated in 20 structures by 0.80 A. Peak 2403 from c13no.peaks (7.03, 0.60, 25.69 ppm; 3.84 A): 1 out of 3 assignments used, quality = 1.00: QD PHE 50 + QD2 LEU 65 OK 100 100 100 100 2.2-2.8 281=100, 284/2.1=76, 283/2.1=67, 2.5/2370=64...(17) QE PHE 92 - QD2 LEU 65 far 0 76 0 - 5.9-7.0 HD2 HIS 51 - QD2 LEU 65 far 0 97 0 - 8.2-8.9 Violated in 0 structures by 0.00 A. Peak 2404 from c13no.peaks (7.25, 0.60, 25.69 ppm; 3.68 A): 1 out of 1 assignment used, quality = 0.98: QD PHE 47 + QD2 LEU 65 OK 98 98 100 100 1.9-3.0 303=98, 2.2/319=68, 302/3.1=44, 102/3.7=41...(14) 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 1.9-2.8 319=100, 2.2/303=73, 317/2.1=69, 2.2/291=53...(17) H GLU 67 - QD2 LEU 65 far 0 83 0 - 4.9-6.2 H TRP 72 - QD2 LEU 65 far 0 78 0 - 8.3-9.1 HZ2 TRP 72 - QD2 LEU 65 far 0 100 0 - 9.6-10.6 Violated in 0 structures by 0.00 A. Peak 2406 from c13no.peaks (7.74, 0.60, 25.69 ppm; 5.39 A): 1 out of 3 assignments used, quality = 0.90: H HIS 51 + QD2 LEU 65 OK 90 90 100 100 4.8-5.2 4.4/281=81, 4.6/2370=72, 4.6/2359=71, 76/272=71...(7) H ALA 63 - QD2 LEU 65 far 0 95 0 - 6.5-6.9 H GLU 90 - QD2 LEU 65 far 0 99 0 - 6.5-7.5 Violated in 0 structures by 0.00 A. Peak 2407 from c13no.peaks (8.13, 0.60, 25.69 ppm; 5.50 A increased from 5.13 A): 1 out of 5 assignments used, quality = 0.85: H GLN 64 + QD2 LEU 65 OK 85 100 85 100 4.9-5.7 181/2408=88, 208/947=64, 6.3/793=54, 6.9=50...(14) H LEU 62 - QD2 LEU 65 far 0 98 0 - 5.9-6.1 H LEU 93 - QD2 LEU 65 far 0 100 0 - 6.1-7.0 H LEU 45 - QD2 LEU 65 far 0 87 0 - 8.4-9.1 HE1 HIS 51 - QD2 LEU 65 far 0 60 0 - 8.6-9.1 Violated in 6 structures by 0.03 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 2.8-3.9 937=88, 2400/2.1=74, 3.0/793=72, 2393/2.1=62...(15) HE ARG 44 - QD2 LEU 65 far 0 95 0 - 9.7-11.7 Violated in 0 structures by 0.00 A. Peak 2409 from c13no.peaks (9.16, 0.60, 25.69 ppm; 5.19 A): 1 out of 1 assignment used, quality = 0.99: H PHE 92 + QD2 LEU 65 OK 99 99 100 100 3.9-4.8 1171=99, 2401/2.1=92, 3.0/3229=77, ~2394=67...(14) Violated in 0 structures by 0.00 A. Peak 2410 from c13no.peaks (1.86, 1.59, 30.54 ppm; 3.21 A): 1 out of 3 assignments used, quality = 1.00: QB ARG 66 + QG ARG 66 OK 100 100 100 100 2.0-2.1 2.1=100 HB2 LYS 80 - QG ARG 66 far 0 92 0 - 6.0-8.2 HG2 GLN 91 - QG ARG 66 far 0 83 0 - 8.2-9.7 Violated in 0 structures by 0.00 A. Peak 2411 from c13no.peaks (1.12, 1.59, 30.54 ppm; 4.73 A increased from 4.20 A): 1 out of 2 assignments used, quality = 1.00: QG2 VAL 88 + QG ARG 66 OK 100 100 100 100 3.6-4.5 2425/2.1=93, 2429/3.3=82, 944/942=70, ~2426=63...(8) Violated in 0 structures by 0.00 A. Peak 2412 from c13no.peaks (0.90, 1.59, 30.54 ppm; 5.47 A increased from 4.60 A): 1 out of 3 assignments used, quality = 1.00: QG1 VAL 88 + QG ARG 66 OK 100 100 100 100 4.5-5.3 2426/2.1=99, 2.1/2411=91, ~2425=80, 2430/3.3=80...(10) QD2 LEU 86 - QG ARG 66 far 0 92 0 - 9.0-11.3 Violated in 0 structures by 0.00 A. Peak 2413 from c13no.peaks (0.75, 1.59, 30.54 ppm; 5.50 A increased from 5.28 A): 2 out of 5 assignments used, quality = 0.98: QD1 LEU 65 + QG ARG 66 OK 97 100 98 99 4.9-5.6 946/942=77, 957/4.2=58, 6.7=55, 936/6.6=47...(9) QD1 LEU 84 + QG ARG 66 OK 40 96 43 99 5.2-5.9 2427/2.1=93, 2431/3.3=85 QD1 LEU 87 - QG ARG 66 far 0 96 0 - 7.6-8.4 QD2 LEU 89 - QG ARG 66 far 0 93 0 - 9.0-10.4 Violated in 0 structures by 0.00 A. Peak 2415 from c13no.peaks (3.04, 1.59, 30.54 ppm; 4.45 A): 1 out of 3 assignments used, quality = 1.00: HD3 ARG 66 + QG ARG 66 OK 100 100 100 100 2.2-2.5 2.5=100 HB3 PHE 92 - QG ARG 66 far 0 97 0 - 7.6-8.6 HB3 PHE 47 - QG ARG 66 far 0 99 0 - 8.6-9.8 Violated in 0 structures by 0.00 A. Peak 2416 from c13no.peaks (3.09, 1.59, 30.54 ppm; 4.24 A): 1 out of 4 assignments used, quality = 1.00: HD2 ARG 66 + QG ARG 66 OK 100 100 100 100 2.1-2.5 2.5=100 HA CYS 69 - QG ARG 66 far 0 73 0 - 7.3-8.0 HE2 LYS 80 - QG ARG 66 far 0 97 0 - 8.6-10.3 HB2 PHE 92 - QG ARG 66 far 0 97 0 - 8.8-10.0 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 5 assignments used, quality = 1.00: HA ARG 66 + QG ARG 66 OK 100 100 100 100 3.3-3.4 3.3=100 HA LEU 62 - QG ARG 66 far 0 78 0 - 4.5-5.1 HA LYS 80 - QG ARG 66 far 0 95 0 - 7.5-8.4 HA GLU 113 - QG ARG 66 far 0 100 0 - 7.8-9.2 HD3 PRO 112 - QG ARG 66 far 0 100 0 - 9.1-10.5 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 3 assignments used, quality = 1.00: HA ALA 63 + QG ARG 66 OK 98 100 100 99 1.9-2.4 2422/2.5=76, 2421/2.5=74, 213/942=72, 8.3/2413=14 HA GLN 64 + QG ARG 66 OK 70 76 100 93 3.8-4.3 214/4.2=63, 6.7/942=38, 6.1/2413=24, 8.1=24...(7) HA GLU 85 - QG ARG 66 far 0 73 0 - 6.2-8.1 Violated in 0 structures by 0.00 A. Peak 2419 from c13no.peaks (1.86, 3.04, 43.48 ppm; 3.38 A): 1 out of 3 assignments used, quality = 1.00: QB ARG 66 + HD3 ARG 66 OK 100 100 100 100 2.1-2.7 3.3=100 HB2 LYS 80 - HD3 ARG 66 far 0 92 0 - 5.5-9.4 HB2 LYS 80 - HD2 ARG 78 far 0 60 0 - 9.0-10.0 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 7 assignments used, quality = 1.00: QG ARG 66 + HD3 ARG 66 OK 100 100 100 100 2.2-2.5 2.5=100 HG2 LYS 80 - HD3 ARG 66 far 0 60 0 - 4.7-9.5 QG ARG 74 - HD2 ARG 78 far 0 68 0 - 9.3-10.7 HG2 LYS 80 - HD2 ARG 78 far 0 35 0 - 9.7-10.7 QB ALA 43 - HD3 ARG 66 far 0 90 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 2421 from c13no.peaks (4.10, 3.04, 43.48 ppm; 4.88 A): 1 out of 4 assignments used, quality = 0.95: HA ALA 63 + HD3 ARG 66 OK 95 100 100 95 2.0-4.2 2422/1.8=81, 213/2439=55, 2418/2.5=40, ~2806=9 HA GLN 64 - HD3 ARG 66 far 0 87 0 - 5.7-7.1 HA GLU 85 - HD3 ARG 66 far 0 60 0 - 6.3-9.4 HA ARG 74 - HD2 ARG 78 far 0 34 0 - 9.0-10.1 Violated in 0 structures by 0.00 A. Peak 2422 from c13no.peaks (4.10, 3.09, 43.48 ppm; 4.82 A): 1 out of 4 assignments used, quality = 0.94: HA ALA 63 + HD2 ARG 66 OK 94 100 100 94 2.0-4.6 2421/1.8=78, 213/2441=50, 2418/2.5=39, 2.1/2806=5 HA GLN 64 - HD2 ARG 66 far 2 87 3 - 4.8-7.4 HA GLU 85 - HD2 ARG 66 far 0 60 0 - 6.5-10.0 HA ARG 74 - HD2 ARG 78 far 0 32 0 - 9.0-10.1 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 3 assignments used, quality = 1.00: QB ARG 66 + HD2 ARG 66 OK 100 100 100 100 2.0-3.3 3.3=100 HB2 LYS 80 - HD2 ARG 66 far 0 92 0 - 6.0-9.1 HB2 LYS 80 - HD2 ARG 78 far 0 57 0 - 9.0-10.0 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 7 assignments used, quality = 1.00: QG ARG 66 + HD2 ARG 66 OK 100 100 100 100 2.1-2.5 2.5=100 HG2 LYS 80 - HD2 ARG 66 far 0 60 0 - 4.3-9.6 QG ARG 74 - HD2 ARG 78 far 0 66 0 - 9.3-10.7 HG2 LYS 80 - HD2 ARG 78 far 0 34 0 - 9.7-10.7 QB ALA 43 - HD2 ARG 66 far 0 90 0 - 9.8-11.8 Violated in 0 structures by 0.00 A. Peak 2425 from c13no.peaks (1.12, 1.86, 30.54 ppm; 3.76 A): 1 out of 2 assignments used, quality = 1.00: QG2 VAL 88 + QB ARG 66 OK 100 100 100 100 2.5-3.2 3145=82, 2429/2.5=70, 2.1/2426=67, 944/941=55...(10) Violated in 0 structures by 0.00 A. Peak 2426 from c13no.peaks (0.90, 1.86, 30.54 ppm; 3.86 A): 1 out of 3 assignments used, quality = 0.97: QG1 VAL 88 + QB ARG 66 OK 97 100 98 100 3.5-4.0 3147=90, 2.1/2425=72, 2430/2.5=49, 2767/941=45...(12) QD2 LEU 86 - QB ARG 66 far 0 92 0 - 7.4-9.5 Violated in 2 structures by 0.00 A. Peak 2427 from c13no.peaks (0.75, 1.86, 30.54 ppm; 4.69 A increased from 4.41 A): 1 out of 5 assignments used, quality = 0.79: QD1 LEU 84 + QB ARG 66 OK 79 96 100 82 3.9-4.5 2431/2.5=78, 2413/2.1=17 QD1 LEU 65 - QB ARG 66 far 0 100 0 - 5.1-5.7 QD1 LEU 87 - QB ARG 66 far 0 96 0 - 6.0-6.9 QD2 LEU 89 - QB ARG 66 far 0 93 0 - 8.4-9.3 Violated in 0 structures by 0.00 A. Peak 2428 from c13no.peaks (3.04, 1.86, 30.54 ppm; 3.83 A): 1 out of 3 assignments used, quality = 1.00: HD3 ARG 66 + QB ARG 66 OK 100 100 100 100 2.1-2.7 3.3=100 HB3 PHE 92 - QB ARG 66 far 0 97 0 - 7.3-8.0 HB3 PHE 47 - QB ARG 66 far 0 99 0 - 8.6-9.6 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 4 assignments used, quality = 0.98: QG2 VAL 88 + HA ARG 66 OK 98 100 100 98 2.0-2.8 3145/2.5=56, 944/3.0=45, 2.1/2430=39, 2411/3.3=31...(12) QG1 VAL 119 - HA GLU 113 far 0 38 0 - 6.4-7.6 QG2 VAL 88 - HA GLU 113 far 0 57 0 - 7.1-7.9 Violated in 0 structures by 0.00 A. Peak 2430 from c13no.peaks (0.90, 3.80, 60.81 ppm; 4.59 A increased from 4.08 A): 1 out of 8 assignments used, quality = 1.00: QG1 VAL 88 + HA ARG 66 OK 100 100 100 100 4.1-4.5 2.1/2429=96, 2426/2.5=83, 2767/3.0=66, ~2425=55...(12) QG1 VAL 88 - HA GLU 113 far 0 58 0 - 5.0-5.6 QD2 LEU 118 - HA GLU 113 far 0 53 0 - 6.6-6.8 QD1 LEU 118 - HA GLU 113 far 0 31 0 - 7.7-8.0 QD2 LEU 86 - HA ARG 66 far 0 92 0 - 8.2-10.1 QD2 LEU 86 - HA GLU 113 far 0 48 0 - 9.4-11.4 QG2 ILE 100 - HA GLU 113 far 0 57 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 2431 from c13no.peaks (0.75, 3.80, 60.81 ppm; 4.24 A increased from 3.99 A): 1 out of 7 assignments used, quality = 0.76: QD1 LEU 84 + HA ARG 66 OK 76 96 98 81 3.3-4.1 2427/2.5=58, 3002/2546=36, 2560/2541=20, 2413/3.3=11 QD1 LEU 87 - HA ARG 66 far 0 96 0 - 5.5-6.3 QD1 LEU 65 - HA ARG 66 far 0 100 0 - 5.6-6.0 QD2 LEU 89 - HA GLU 113 far 0 49 0 - 5.9-6.6 QD1 LEU 65 - HA GLU 113 far 0 58 0 - 6.6-7.9 QD2 LEU 89 - HA ARG 66 far 0 93 0 - 9.2-10.2 Violated in 0 structures by 0.00 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 1.9-2.4 4.2=100 QE PHE 47 - QG ARG 66 far 0 87 0 - 5.9-7.0 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 0 assignments used, quality = 0.00: Peak 2434 from c13no.peaks (7.40, 3.04, 43.48 ppm; 5.47 A): 1 out of 3 assignments used, quality = 0.98: H GLU 67 + HD3 ARG 66 OK 98 98 100 100 2.5-5.3 953/2.5=93, 952/3.3=89, 949/1.8=89, 209/2439=76...(13) QE PHE 47 - HD3 ARG 66 far 0 63 0 - 7.7-9.0 HH2 TRP 72 - HD2 ARG 78 far 0 71 0 - 9.9-11.5 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 1 assignment used, quality = 0.00: HE22 GLN 64 + HD2 ARG 66 far 0 89 0 - 9.6-11.9 Violated in 20 structures by 5.31 A. Peak 2436 from c13no.peaks (7.39, 3.09, 43.48 ppm; 5.47 A): 1 out of 4 assignments used, quality = 1.00: H GLU 67 + HD2 ARG 66 OK 100 100 100 100 2.3-4.9 953/2.5=95, 952/3.3=91, 949=89, 2434/1.8=81...(12) QE PHE 47 - HD2 ARG 66 far 0 76 0 - 8.3-9.5 HZ2 TRP 72 - HD2 ARG 78 far 0 37 0 - 9.8-11.4 HH2 TRP 72 - HD2 ARG 78 far 0 66 0 - 9.9-11.5 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 3.2-3.7 952=98, 209/941=69, 953/2.1=67, 949/3.3=39...(19) QE PHE 47 - QB ARG 66 far 0 76 0 - 5.3-6.3 HH2 TRP 72 - QB ARG 66 far 0 99 0 - 9.9-10.9 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 3 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 33 76 45 97 4.1-5.3 3164/2429=56, 2550/2546=37, 2549/2541=37, 2762/2430=31...(10) HH2 TRP 72 - HA ARG 66 far 0 99 0 - 9.1-10.1 Violated in 0 structures by 0.00 A. Peak 2439 from c13no.peaks (8.68, 3.04, 43.48 ppm; 4.75 A): 1 out of 3 assignments used, quality = 1.00: H ARG 66 + HD3 ARG 66 OK 100 100 100 100 3.6-4.8 942/2.5=90, 941/3.3=89, 940/1.8=77, 213/2421=51...(9) H GLU 81 - HD3 ARG 66 far 0 65 0 - 6.0-8.3 H GLU 81 - HD2 ARG 78 far 0 39 0 - 8.9-9.4 Violated in 2 structures by 0.00 A. Peak 2440 from c13no.peaks (8.99, 3.04, 43.48 ppm; 4.90 A): 0 out of 1 assignment used, quality = 0.00: H VAL 88 + HD3 ARG 66 far 0 57 0 - 7.9-9.3 Violated in 20 structures by 3.98 A. Peak 2441 from c13no.peaks (8.69, 3.09, 43.48 ppm; 4.96 A): 1 out of 3 assignments used, quality = 0.97: H ARG 66 + HD2 ARG 66 OK 97 97 100 100 4.1-4.9 942/2.5=91, 941/3.3=90, 940=85, 2439/1.8=84...(10) H GLU 81 - HD2 ARG 66 far 0 78 0 - 5.7-8.8 H GLU 81 - HD2 ARG 78 far 0 46 0 - 8.9-9.4 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 2 assignments used, quality = 0.97: H ARG 66 + QG ARG 66 OK 97 97 100 100 1.9-2.5 4.3=100 H GLU 81 - QG ARG 66 far 0 78 0 - 7.0-8.3 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 GLU 81 - HA ARG 66 far 0 78 0 - 7.5-8.2 H ARG 66 - HA GLU 113 far 0 53 0 - 8.8-9.7 Violated in 0 structures by 0.00 A. Peak 2446 from c13no.peaks (8.52, 3.80, 60.81 ppm; 4.09 A): 2 out of 4 assignments used, quality = 0.63: H ALA 116 + HA GLU 113 OK 48 48 100 100 3.4-3.7 2.9/1623=73, 975=65, 565/567=44, 634/2.9=42...(15) H LEU 68 + HA ARG 66 OK 29 99 33 91 4.0-4.6 963/3.6=60, 973/5.5=35, 6.9=21, 2477/7.0=17...(10) H LEU 89 - HA ARG 66 far 0 95 0 - 6.9-8.0 H LEU 89 - HA GLU 113 far 0 50 0 - 8.4-8.8 Violated in 0 structures by 0.00 A. Peak 2447 from c13no.peaks (8.69, 1.86, 30.54 ppm; 3.55 A): 1 out of 2 assignments used, quality = 0.97: H ARG 66 + QB ARG 66 OK 97 97 100 100 2.4-2.6 3.3=100 H GLU 81 - QB ARG 66 far 0 78 0 - 5.4-6.4 Violated in 0 structures by 0.00 A. Peak 2448 from c13no.peaks (8.99, 1.86, 30.54 ppm; 4.88 A): 0 out of 1 assignment used, quality = 0.00: H VAL 88 + QB ARG 66 far 0 57 0 - 5.3-6.3 Violated in 20 structures by 0.98 A. Peak 2449 from c13no.peaks (2.38, 2.25, 35.40 ppm; 2.42 A): 1 out of 1 assignment used, quality = 1.00: HG2 GLU 67 + HG3 GLU 67 OK 100 100 100 100 1.8-1.8 1.8=100 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 3 assignments used, quality = 1.00: QB GLU 67 + HG3 GLU 67 OK 100 100 100 100 2.2-2.4 2.5=100 QB GLN 71 - HG3 GLU 67 far 0 85 0 - 4.7-6.2 HB3 GLN 64 - HG3 GLU 67 far 0 85 0 - 5.1-6.3 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 3 assignments used, quality = 0.99: QD2 LEU 68 + HG3 GLU 67 OK 99 99 100 100 2.2-5.1 2463/2.5=89, 2457/1.8=82, 282/270=59, 281/268=59...(13) HG LEU 65 - HG3 GLU 67 far 0 100 0 - 8.0-10.0 Violated in 1 structures by 0.00 A. Peak 2452 from c13no.peaks (2.71, 2.25, 35.40 ppm; 5.11 A increased from 4.54 A): 1 out of 3 assignments used, quality = 0.99: HG2 GLN 71 + HG3 GLU 67 OK 99 99 100 100 3.8-5.0 3.5/270=82, 3.5/268=75, ~2473=53, 2507/2451=45...(8) HG2 GLN 64 - HG3 GLU 67 far 0 93 0 - 6.5-7.6 HA ARG 44 - HG3 GLU 67 far 0 81 0 - 9.2-11.8 Violated in 0 structures by 0.00 A. Peak 2453 from c13no.peaks (4.12, 2.25, 35.40 ppm; 5.24 A increased from 4.41 A): 1 out of 2 assignments used, quality = 0.99: HA GLN 64 + HG3 GLU 67 OK 99 100 100 99 3.9-5.0 2454/1.8=95, 214/2468=70, 2466/2.5=40, 8.1/2459=24 HA ALA 63 - HG3 GLU 67 far 0 87 0 - 6.2-8.7 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 3 assignments used, quality = 0.94: HA GLN 64 + HG2 GLU 67 OK 94 100 100 94 2.4-4.0 214/950=58, 2453/1.8=55, 3.6/2478=40, 2466/2.5=37 HA ALA 63 - HG2 GLU 67 far 0 76 0 - 4.6-7.7 HA PHE 50 - HG2 GLU 67 far 0 89 0 - 8.9-11.7 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 - 5.0-5.9 HG2 GLN 64 + HG2 GLU 67 far 0 93 0 - 5.2-6.6 HA ARG 44 + HG2 GLU 67 far 0 81 0 - 8.8-11.5 Violated in 20 structures by 0.75 A. Peak 2456 from c13no.peaks (1.57, 2.37, 35.40 ppm; 5.21 A increased from 4.63 A): 1 out of 2 assignments used, quality = 0.89: QG ARG 66 + HG2 GLU 67 OK 89 89 100 100 2.3-4.9 2462/2.5=97, 953/950=77, 2459/1.8=75, 6.6/2478=34...(12) QB ALA 63 - HG2 GLU 67 far 7 71 10 - 4.4-7.1 Violated in 0 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 = 0.94: QD2 LEU 68 + HG2 GLU 67 OK 94 99 95 100 1.9-5.1 2463/2.5=88, 2451/1.8=78, 2.1/2458=68, 956/950=65...(12) HG LEU 65 - HG2 GLU 67 far 0 100 0 - 6.4-8.4 Violated in 1 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 93 100 100 1.8-4.5 2.1/2457=86, ~2463=69, ~2451=65, 971/5.2=62...(11) 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 4 assignments used, quality = 0.75: QG ARG 66 + HG3 GLU 67 OK 75 89 85 100 3.6-5.6 2462/2.5=99, 2456/1.8=88, 953/2468=74, 6.0/191=55...(9) QB ALA 63 - HG3 GLU 67 far 0 71 0 - 5.6-7.8 QG ARG 74 - HG3 GLU 67 far 0 96 0 - 9.2-10.4 Violated in 9 structures by 0.04 A. Peak 2460 from c13no.peaks (2.38, 2.12, 29.25 ppm; 2.59 A): 2 out of 6 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 68 76 100 90 2.2-2.6 3.0=64, 2226/3.0=20, 1765/2465=19, ~2227=15...(11) HG2 GLU 67 - HB3 GLN 64 far 0 68 0 - 4.1-5.4 HG3 GLU 60 - HB3 GLN 64 far 0 48 0 - 6.1-7.0 HB2 PRO 58 - HB2 GLU 60 far 0 82 0 - 6.6-7.1 HG3 GLU 60 - QB GLU 67 far 0 81 0 - 9.1-10.3 Violated in 0 structures by 0.00 A. Peak 2461 from c13no.peaks (2.26, 2.12, 29.25 ppm; 2.68 A): 2 out of 8 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 HB2 GLN 64 - QB GLU 67 far 0 71 0 - 5.0-6.2 HG3 GLU 67 - HB3 GLN 64 far 0 67 0 - 5.1-6.3 HB2 GLN 64 - HB2 GLU 60 far 0 66 0 - 6.8-7.4 HG2 PRO 58 - HB2 GLU 60 far 0 97 0 - 7.4-7.7 QG GLU 54 - HB2 GLU 60 far 0 96 0 - 8.1-8.7 HB VAL 119 - HB2 GLU 60 far 0 91 0 - 9.7-10.8 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 8 assignments used, quality = 0.83: QG ARG 66 + QB GLU 67 OK 83 89 98 96 2.7-3.7 953/951=48, 2456/2.5=33, 2459/2.5=28, ~952=25...(14) QB ALA 63 - QB GLU 67 far 0 71 0 - 4.1-5.5 QB ALA 63 - HB2 GLU 60 far 0 66 0 - 4.9-5.5 QB ALA 63 - HB3 GLN 64 far 0 41 0 - 4.9-5.1 QG ARG 66 - HB3 GLN 64 far 0 54 0 - 5.7-6.1 QG ARG 74 - QB GLU 67 far 0 96 0 - 8.6-9.7 QG ARG 66 - HB2 GLU 60 far 0 84 0 - 8.9-9.3 Violated in 1 structures by 0.00 A. Peak 2463 from c13no.peaks (0.97, 2.12, 29.25 ppm; 4.06 A): 1 out of 7 assignments used, quality = 0.34: QD2 LEU 68 + QB GLU 67 OK 34 99 35 99 2.6-5.8 956/951=52, 2457/2.5=48, 2451/2.5=47, 2534/4.0=44...(11) QD2 LEU 68 - HB3 GLN 64 far 0 66 0 - 4.6-5.9 HG LEU 65 - HB3 GLN 64 far 0 68 0 - 4.7-7.4 HG LEU 65 - QB GLU 67 far 0 100 0 - 6.4-8.7 QG2 VAL 119 - HB2 GLU 60 far 0 95 0 - 7.6-8.2 HG LEU 65 - HB2 GLU 60 far 0 98 0 - 8.1-10.6 Violated in 13 structures by 0.88 A. Peak 2464 from c13no.peaks (1.05, 2.12, 29.25 ppm; 4.31 A): 2 out of 4 assignments used, quality = 0.79: QD1 LEU 68 + HB3 GLN 64 OK 62 67 100 92 2.8-3.7 2510/276=45, 2499/3.0=42, 2513/4.0=36, 2497/3.0=35...(6) QD1 LEU 68 + QB GLU 67 OK 45 100 45 100 2.5-5.7 2.1/2463=79, 971/4.0=55, 2458/2.5=45, 195/5.2=40...(13) QD1 LEU 68 - HB2 GLU 60 far 0 97 0 - 8.9-9.9 Violated in 0 structures by 0.00 A. Peak 2465 from c13no.peaks (1.30, 2.12, 29.25 ppm; 3.88 A): 1 out of 9 assignments used, quality = 0.90: QG2 THR 56 + HB2 GLU 60 OK 90 90 100 100 1.9-2.0 1767/1.8=79, 2229/3.0=58, 2231/3.0=58, 894/891=53...(14) QG2 THR 56 - HB3 GLN 64 far 0 60 0 - 6.1-7.0 HB3 LEU 62 - QB GLU 67 far 0 87 0 - 7.6-8.5 HB3 LEU 62 - HB2 GLU 60 far 0 82 0 - 8.0-8.5 HG3 GLN 91 - HB3 GLN 64 far 0 54 0 - 8.1-11.8 HB3 LEU 62 - HB3 GLN 64 far 0 53 0 - 8.5-8.7 QG2 THR 56 - QB GLU 67 far 0 95 0 - 9.0-10.0 HG3 GLN 91 - QB GLU 67 far 0 89 0 - 9.1-12.3 Violated in 0 structures by 0.00 A. Peak 2466 from c13no.peaks (4.12, 2.12, 29.25 ppm; 3.17 A): 2 out of 11 assignments used, quality = 0.82: HA GLN 64 + HB3 GLN 64 OK 67 67 100 100 2.3-2.3 3.0=100 HA GLN 64 + QB GLU 67 OK 46 100 63 74 2.7-3.6 214/951=37, 2454/2.5=35, 2453/2.5=22, 1340=14 HA ALA 63 - QB GLU 67 far 0 76 0 - 4.2-5.9 HA PHE 50 - HB3 GLN 64 far 0 54 0 - 6.5-7.9 HA ALA 63 - HB3 GLN 64 far 0 44 0 - 6.5-6.6 HA TYR 52 - HB2 GLU 60 far 0 71 0 - 6.6-7.8 HA ALA 63 - HB2 GLU 60 far 0 71 0 - 7.9-8.4 HA GLN 64 - HB2 GLU 60 far 0 97 0 - 8.1-8.5 HA TYR 52 - HB3 GLN 64 far 0 44 0 - 8.2-9.3 HA ARG 74 - QB GLU 67 far 0 99 0 - 8.5-9.9 HA PHE 50 - QB GLU 67 far 0 89 0 - 9.2-11.4 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 3.0-4.0 268=100, 1.7/270=96, ~2473=65, 2471/1.8=65...(7) Violated in 0 structures by 0.00 A. Peak 2468 from c13no.peaks (7.39, 2.25, 35.40 ppm; 4.36 A increased from 4.10 A): 1 out of 2 assignments used, quality = 1.00: H GLU 67 + HG3 GLU 67 OK 100 100 100 100 3.8-4.2 951/2.5=94, 950/1.8=92, 4.8=74, 3.0/191=72...(13) QE PHE 47 - HG3 GLU 67 far 0 81 0 - 8.0-9.5 Violated in 0 structures by 0.00 A. Peak 2469 from c13no.peaks (7.86, 2.25, 35.40 ppm; 4.27 A): 1 out of 2 assignments used, quality = 1.00: HE21 GLN 71 + HG3 GLU 67 OK 100 100 100 100 2.3-3.3 270=100, 1.7/268=78, 2473/1.8=75, 3.5/2452=44...(7) H ALA 43 - HG3 GLU 67 far 0 100 0 - 9.0-12.2 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 4.3-5.1 268/1.8=98, 1.7/2473=97, ~270=85, ~2469=79...(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 2.5-3.3 950=99, 951/2.5=87, 2468/1.8=66, 217/2477=42...(14) QE PHE 47 - HG2 GLU 67 far 0 65 0 - 6.9-8.5 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 = 0.97: HE21 GLN 71 + HG2 GLU 67 OK 97 100 98 100 3.7-4.4 270/1.8=89, ~268=57, 1.7/2471=53, ~2467=50...(7) H ALA 43 - HG2 GLU 67 far 0 99 0 - 9.5-12.7 Violated in 1 structures by 0.01 A. Peak 2475 from c13no.peaks (7.39, 4.21, 59.21 ppm; 3.65 A): 1 out of 3 assignments used, quality = 0.99: H GLU 67 + HA GLU 67 OK 99 99 100 100 2.8-2.9 3.0=100 QE PHE 47 - HA GLU 67 far 0 65 0 - 7.5-8.5 H GLU 67 - HA GLU 60 far 0 88 0 - 8.8-9.4 Violated in 0 structures by 0.00 A. Peak 2476 from c13no.peaks (8.52, 2.25, 35.40 ppm; 5.20 A): 1 out of 1 assignment used, quality = 0.99: H LEU 68 + HG3 GLU 67 OK 99 99 100 100 3.0-4.9 5.2=100 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 1 assignment used, quality = 0.83: H LEU 68 + HG2 GLU 67 OK 83 83 100 100 2.1-4.4 5.2=81, 217/950=78, 973/2.5=77, 2534/2457=49...(10) 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 = 0.85: H LEU 65 + HG2 GLU 67 OK 85 90 100 94 4.6-5.4 3.6/2454=81, 6.6/2456=40, 7.4/950=38, 8.7/190=15 Violated in 2 structures by 0.00 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 2.1-2.3 951=100, 950/2.5=47, 2468/2.5=34, 217/4.0=33...(17) H GLU 67 - HB3 GLN 64 far 0 67 0 - 5.1-5.9 QE PHE 47 - QB GLU 67 far 0 92 0 - 6.9-8.1 QE PHE 47 - HB3 GLN 64 far 0 57 0 - 7.6-8.8 Violated in 0 structures by 0.00 A. Peak 2481 from c13no.peaks (8.32, 4.21, 59.21 ppm; 4.62 A increased from 4.35 A): 1 out of 2 assignments used, quality = 0.88: H GLN 71 + HA GLU 67 OK 88 89 100 99 3.9-4.6 220=76, 222/196=54, 5.0/2596=40, 274/2593=37...(8) H ARG 74 - HA GLU 67 far 0 71 0 - 7.2-8.3 Violated in 0 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 - 4.9-5.7 H ARG 74 + QB GLU 67 far 0 83 0 - 8.3-9.4 H GLN 71 + HB3 GLN 64 far 0 46 0 - 9.8-10.4 Violated in 20 structures by 1.07 A. Peak 2483 from c13no.peaks (3.25, 0.97, 22.78 ppm; 4.05 A increased from 3.41 A): 2 out of 5 assignments used, quality = 0.76: HB2 PHE 47 + QD2 LEU 68 OK 68 68 100 100 2.4-4.1 3.0/2487=56, 2.4/2530=51, ~306=44, 1.8/2508=44...(15) QD ARG 46 + QD2 LEU 68 OK 24 99 25 98 2.1-5.2 2.1/2505=90, 661/668=32, 5.5/2533=28, 1580/1582=20...(7) HB2 PHE 50 - QD2 LEU 68 far 14 96 15 - 3.7-5.4 HD2 ARG 70 - QD2 LEU 68 far 0 85 0 - 5.9-9.1 HA LEU 73 - QD2 LEU 68 far 0 96 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 2484 from c13no.peaks (3.26, 1.05, 26.34 ppm; 3.94 A): 2 out of 3 assignments used, quality = 1.00: HB2 PHE 50 + QD1 LEU 68 OK 98 100 100 98 2.3-3.6 2.5/2510=71, 2013=63, 1.8/2009=55, 772/778=36...(6) HB2 PHE 47 + QD1 LEU 68 OK 87 97 90 100 3.2-4.4 2.4/2511=67, 3.0/2486=61, 1.8/2496=41, 2483/2.1=40...(11) QD ARG 46 - QD1 LEU 68 far 0 98 0 - 4.1-6.6 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 3 assignments used, quality = 0.95: HA LEU 65 + QD1 LEU 68 OK 95 97 100 98 1.9-3.6 2378=94, 102/306=32, 6.3/2513=17, 6.8/2499=14...(9) QD PRO 38 - QD1 LEU 68 far 0 100 0 - 8.7-13.2 HA LEU 89 - QD1 LEU 68 far 0 99 0 - 9.5-11.4 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 2.1-3.7 1975=86, 2487/2.1=53, 3.7/2511=46, 3.0/2512=38...(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 = 0.99: HA PHE 47 + QD2 LEU 68 OK 99 100 100 100 2.0-4.1 1975/2.1=79, 3.0/2533=54, 4.8/2505=51, 3.0/2483=48...(11) 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 = 0.87: HG2 GLN 71 + HA LEU 68 OK 87 99 100 88 2.2-4.4 271/2516=61, 2507/809=50, 2452/6.8=25, 2.5/193=14 HA ARG 44 - HA LEU 68 far 0 85 0 - 5.4-7.1 QB PRO 40 - HA LEU 68 far 0 78 0 - 7.7-9.6 HG2 GLN 64 - HA LEU 68 far 0 96 0 - 8.3-9.9 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 2.2-3.2 3.1=100 HG LEU 65 - HB3 LEU 68 far 0 99 0 - 4.9-6.6 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 2.0-3.2 3.1=100 Violated in 0 structures by 0.00 A. Peak 2491 from c13no.peaks (2.17, 1.51, 43.23 ppm; 3.71 A): 1 out of 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 2 assignments used, quality = 1.00: HG LEU 68 + HB3 LEU 68 OK 100 100 100 100 2.4-3.0 3.0=100 QG PRO 38 - HB3 LEU 68 far 0 99 0 - 9.1-14.0 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 4 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 - 6.7-10.5 HG3 ARG 70 - HB2 LEU 68 far 0 97 0 - 7.3-10.2 Violated in 0 structures by 0.00 A. Peak 2494 from c13no.peaks (1.52, 4.07, 58.02 ppm; 4.08 A): 1 out of 6 assignments used, quality = 0.99: HB3 LEU 68 + HA LEU 68 OK 99 99 100 100 2.7-3.0 3.0=100 HG3 ARG 70 - HA LEU 68 far 0 99 0 - 5.6-8.3 HB2 ARG 44 - HA LEU 68 far 0 83 0 - 7.9-9.8 QB ALA 63 - HA LEU 68 far 0 65 0 - 8.3-9.6 HB3 LYS 80 - HA LEU 68 far 0 73 0 - 9.8-11.6 Violated in 0 structures by 0.00 A. Peak 2496 from c13no.peaks (3.05, 1.05, 26.34 ppm; 5.30 A increased from 4.99 A): 1 out of 4 assignments used, quality = 0.82: HB3 PHE 47 + QD1 LEU 68 OK 82 89 93 100 4.5-5.7 2.4/2511=96, 3.0/2486=91, 2508/2.1=73, 675/2512=66...(11) HB2 CYS 49 - QD1 LEU 68 far 0 60 0 - 5.8-7.6 HD3 ARG 66 - QD1 LEU 68 far 0 93 0 - 6.4-8.7 HB3 PHE 92 - QD1 LEU 68 far 0 100 0 - 7.4-9.1 Violated in 2 structures by 0.04 A. Peak 2497 from c13no.peaks (2.72, 1.05, 26.34 ppm; 5.50 A increased from 4.76 A): 2 out of 4 assignments used, quality = 0.98: HG2 GLN 64 + QD1 LEU 68 OK 97 99 100 98 4.8-5.6 1.8/2499=82, 907/2513=64, 3.0/2464=51, 6.8/2485=45 HG2 GLN 71 + QD1 LEU 68 OK 21 95 23 99 4.7-7.0 2488/195=74, 2507/2.1=70, ~281=53, ~282=50 HA ARG 44 - QD1 LEU 68 far 0 93 0 - 6.2-7.5 QB PRO 40 - QD1 LEU 68 far 0 89 0 - 9.3-10.3 Violated in 0 structures by 0.00 A. Peak 2498 from c13no.peaks (2.61, 1.05, 26.34 ppm; 4.82 A): 1 out of 4 assignments used, quality = 1.00: HB3 PHE 50 + QD1 LEU 68 OK 100 100 100 100 3.2-4.8 2009=100, 2.5/2510=92, 1.8/2013=84, 775/778=55 HB2 CYS 69 - QD1 LEU 68 far 0 95 0 - 5.2-7.2 HD3 ARG 44 - QD1 LEU 68 far 0 99 0 - 8.4-10.8 HB3 ASP 37 - QD1 LEU 68 far 0 71 0 - 9.3-16.9 Violated in 2 structures by 0.01 A. Peak 2499 from c13no.peaks (2.50, 1.05, 26.34 ppm; 5.50 A increased from 4.78 A): 1 out of 3 assignments used, quality = 0.85: HG3 GLN 64 + QD1 LEU 68 OK 85 90 98 96 4.8-5.6 1.8/2497=68, 2351/2513=56, 3.0/2464=51, 6.8/2485=45 HB3 CYS 69 - QD1 LEU 68 far 7 97 8 - 5.0-7.3 QB GLU 90 - QD1 LEU 68 far 0 65 0 - 8.7-10.6 Violated in 3 structures by 0.02 A. Peak 2500 from c13no.peaks (2.17, 1.05, 26.34 ppm; 3.47 A): 1 out of 2 assignments used, quality = 0.98: HB2 LEU 68 + QD1 LEU 68 OK 98 98 100 100 2.1-3.1 3.1=100 QG GLU 53 - QD1 LEU 68 far 0 85 0 - 6.9-8.1 Violated in 0 structures by 0.00 A. Peak 2501 from c13no.peaks (2.04, 1.05, 26.34 ppm; 3.30 A): 1 out of 2 assignments used, quality = 1.00: HG LEU 68 + QD1 LEU 68 OK 100 100 100 100 2.1-2.1 2.1=100 QG PRO 38 - QD1 LEU 68 far 0 99 0 - 7.5-11.9 Violated in 0 structures by 0.00 A. Peak 2502 from c13no.peaks (1.52, 1.05, 26.34 ppm; 3.62 A): 1 out of 6 assignments used, quality = 0.99: HB3 LEU 68 + QD1 LEU 68 OK 99 99 100 100 2.0-3.2 3.1=100 QB ALA 63 - QD1 LEU 68 far 0 65 0 - 5.8-6.6 HG3 ARG 70 - QD1 LEU 68 far 0 99 0 - 7.3-9.8 HB2 ARG 44 - QD1 LEU 68 far 0 83 0 - 8.1-9.6 HB3 LYS 80 - QD1 LEU 68 far 0 73 0 - 9.3-11.8 Violated in 0 structures by 0.00 A. Peak 2503 from c13no.peaks (1.52, 0.97, 22.78 ppm; 3.41 A): 1 out of 5 assignments used, quality = 1.00: HB3 LEU 68 + QD2 LEU 68 OK 100 100 100 100 2.2-3.2 3.1=100 HB2 ARG 44 - QD2 LEU 68 far 0 92 0 - 6.5-8.1 HG3 ARG 70 - QD2 LEU 68 far 0 97 0 - 7.0-9.3 HB3 LYS 80 - QD2 LEU 68 far 0 85 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 2504 from c13no.peaks (1.59, 0.97, 22.78 ppm; 3.81 A increased from 3.39 A): 1 out of 7 assignments used, quality = 0.84: QB ALA 43 + QD2 LEU 68 OK 84 87 100 97 2.8-3.6 1633=80, 2.1/1582=58, 1627/2505=42, 1653/2532=19...(7) QG ARG 48 - QD2 LEU 68 far 0 65 0 - 5.5-8.9 HG LEU 45 - QD2 LEU 68 far 0 73 0 - 5.6-9.4 QG ARG 66 - QD2 LEU 68 far 0 100 0 - 5.9-7.2 QB ALA 95 - QD2 LEU 68 far 0 81 0 - 7.4-9.0 QG ARG 74 - QD2 LEU 68 far 0 100 0 - 8.1-9.2 Violated in 0 structures by 0.00 A. Peak 2505 from c13no.peaks (1.95, 0.97, 22.78 ppm; 3.12 A increased from 2.93 A): 1 out of 3 assignments used, quality = 0.53: QB ARG 46 + QD2 LEU 68 OK 53 71 93 81 1.9-3.5 1627/1633=26, 4.0/2533=22, 1584/1582=21, 4.8/2487=20...(9) QB ARG 70 - QD2 LEU 68 far 0 60 0 - 5.3-6.8 HB2 LEU 65 - QD2 LEU 68 far 0 100 0 - 6.9-7.6 Violated in 3 structures by 0.03 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 QB GLN 71 - QD2 LEU 68 far 0 68 0 - 3.6-5.5 HB3 GLN 64 - QD2 LEU 68 far 0 68 0 - 4.6-5.9 QG GLU 53 - QD2 LEU 68 far 0 93 0 - 8.7-9.6 HG3 GLU 41 - QD2 LEU 68 far 0 63 0 - 9.1-10.8 Violated in 0 structures by 0.00 A. Peak 2507 from c13no.peaks (2.70, 0.97, 22.78 ppm; 5.17 A increased from 4.35 A): 1 out of 3 assignments used, quality = 0.99: HG2 GLN 71 + QD2 LEU 68 OK 99 100 100 99 3.5-5.2 2488/809=75, 3.5/281=70, 3.5/282=65, 2452/2451=47...(6) HA ARG 44 - QD2 LEU 68 far 6 60 10 - 4.4-6.2 HG2 GLN 64 - QD2 LEU 68 far 0 78 0 - 6.7-8.0 Violated in 1 structures by 0.00 A. Peak 2508 from c13no.peaks (3.06, 0.97, 22.78 ppm; 5.30 A increased from 4.47 A): 1 out of 5 assignments used, quality = 0.65: HB3 PHE 47 + QD2 LEU 68 OK 65 65 100 100 2.5-5.1 3.0/2487=85, 2.4/2530=83, 2496/2.1=74, 1.8/2483=73...(17) HB2 CYS 49 - QD2 LEU 68 far 6 85 8 - 4.6-7.8 HD3 ARG 66 - QD2 LEU 68 far 0 73 0 - 7.4-10.2 HD2 ARG 66 - QD2 LEU 68 far 0 65 0 - 7.8-10.0 HB3 PHE 92 - QD2 LEU 68 far 0 97 0 - 9.7-11.1 Violated in 0 structures by 0.00 A. Peak 2509 from c13no.peaks (6.91, 1.05, 26.34 ppm; 5.26 A increased from 4.43 A): 1 out of 2 assignments used, quality = 0.83: H PHE 50 + QD1 LEU 68 OK 83 83 100 100 3.8-5.3 778=81, 4.6/2510=72, 4.0/2013=67, 4.0/2009=65 QD PHE 92 - QD1 LEU 68 far 0 100 0 - 7.2-8.7 Violated in 3 structures by 0.00 A. Peak 2510 from c13no.peaks (7.02, 1.05, 26.34 ppm; 3.66 A): 1 out of 2 assignments used, quality = 0.99: QD PHE 50 + QD1 LEU 68 OK 99 100 100 99 2.0-3.7 279=93, 2.5/2013=44, 2.5/2009=42, 2.2/269=39...(6) HD2 HIS 51 - QD1 LEU 68 far 0 87 0 - 9.5-10.9 Violated in 2 structures by 0.00 A. Peak 2511 from c13no.peaks (7.27, 1.05, 26.34 ppm; 3.87 A): 1 out of 2 assignments used, quality = 0.59: QD PHE 47 + QD1 LEU 68 OK 59 65 90 100 2.5-4.3 306=51, 3.7/2486=50, 301/3.1=38, 2.4/2496=37...(15) QE PHE 50 - QD1 LEU 68 far 14 83 18 - 3.0-4.7 Violated in 3 structures by 0.05 A. Peak 2512 from c13no.peaks (7.66, 1.05, 26.34 ppm; 4.95 A increased from 4.66 A): 1 out of 2 assignments used, quality = 0.91: H PHE 47 + QD1 LEU 68 OK 91 99 93 100 4.2-5.1 3.0/2486=86, 4.5/2511=63, 675/2496=53, ~2487=52...(6) HE21 GLN 64 - QD1 LEU 68 far 0 99 0 - 6.2-7.0 Violated in 4 structures by 0.02 A. Peak 2513 from c13no.peaks (8.12, 1.05, 26.34 ppm; 5.50 A increased from 5.34 A): 1 out of 4 assignments used, quality = 0.93: H GLN 64 + QD1 LEU 68 OK 93 97 100 96 4.8-5.5 2351/2499=56, 907/2497=52, 6.3/2485=52, 4.0/2464=44 H LEU 45 - QD1 LEU 68 far 0 99 0 - 7.3-8.2 H LEU 62 - QD1 LEU 68 far 0 100 0 - 7.3-8.5 H LEU 93 - QD1 LEU 68 far 0 92 0 - 9.5-11.4 Violated in 1 structures by 0.00 A. Peak 2514 from c13no.peaks (8.53, 1.05, 26.34 ppm; 4.28 A): 1 out of 2 assignments used, quality = 0.93: H LEU 68 + QD1 LEU 68 OK 93 93 100 100 1.8-3.8 971=93, 2528/2.1=72, 2534/2.1=71, 3.0/195=69...(15) H LEU 89 - QD1 LEU 68 far 0 85 0 - 8.8-10.6 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 3.5-4.6 5.2=80, 987/3.1=80, 959/971=74, 3.6/195=73...(11) H GLU 60 - QD1 LEU 68 far 0 85 0 - 9.8-10.8 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 = 0.91: H GLN 71 + HA LEU 68 OK 91 100 100 91 3.4-4.3 271/2488=57, 220/5.4=36, 222/6.5=30, 278/809=29...(6) 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 2 assignments used, quality = 1.00: H CYS 69 + HA LEU 68 OK 100 100 100 100 3.5-3.6 3.6=100 H GLY 39 - HA LEU 68 far 0 99 0 - 9.5-12.9 Violated in 0 structures by 0.00 A. Peak 2519 from c13no.peaks (7.24, 2.16, 43.23 ppm; 4.79 A): 1 out of 1 assignment used, quality = 1.00: QD PHE 47 + HB2 LEU 68 OK 100 100 100 100 2.2-3.6 301=99, 2523/1.8=82, 306/3.1=81, 2530/3.1=63...(14) Violated in 0 structures by 0.00 A. Peak 2520 from c13no.peaks (7.36, 2.16, 43.23 ppm; 5.50 A increased from 5.15 A): 1 out of 4 assignments used, quality = 0.78: QE PHE 47 + HB2 LEU 68 OK 78 97 80 100 4.0-5.7 2.2/301=99, 2524/1.8=88, ~2523=72, 91/4.3=67...(9) H GLU 67 - HB2 LEU 68 poor 17 60 28 - 4.1-6.1 H TRP 72 - HB2 LEU 68 far 9 95 10 - 5.3-7.3 HZ2 TRP 72 - HB2 LEU 68 far 0 99 0 - 9.4-11.5 Violated in 7 structures by 0.03 A. Peak 2521 from c13no.peaks (8.52, 2.16, 43.23 ppm; 4.54 A): 1 out of 2 assignments used, quality = 0.99: H LEU 68 + HB2 LEU 68 OK 99 99 100 100 2.1-3.6 4.0=100 H LEU 89 - HB2 LEU 68 far 0 95 0 - 9.7-11.9 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 2.7-3.8 4.3=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 1.9-2.9 301/1.8=96, 306/3.1=79, 2.2/2524=65, 2530/3.1=61...(13) 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 = 0.90: QE PHE 47 + HB3 LEU 68 OK 90 90 100 100 4.2-5.0 2.2/2523=84, ~301=77, 2520/1.8=71, ~2519=62...(10) H TRP 72 - HB3 LEU 68 far 0 99 0 - 6.0-7.2 HZ2 TRP 72 - HB3 LEU 68 far 0 96 0 - 9.7-11.5 Violated in 0 structures by 0.00 A. Peak 2525 from c13no.peaks (8.53, 1.51, 43.23 ppm; 4.77 A): 1 out of 2 assignments used, quality = 0.93: H LEU 68 + HB3 LEU 68 OK 93 93 100 100 2.1-3.4 4.0=100 H LEU 89 - HB3 LEU 68 far 0 85 0 - 9.5-11.0 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 2.2-3.1 4.3=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 2 assignments used, quality = 0.55: H GLU 67 + HG LEU 68 OK 55 99 55 100 4.6-6.2 956/2.1=94, 217/2528=83, ~2463=59, 5.8/194=58...(10) QE PHE 47 - HG LEU 68 far 6 83 8 - 5.4-7.2 Violated in 10 structures by 0.32 A. Peak 2528 from c13no.peaks (8.53, 2.04, 26.98 ppm; 4.28 A increased from 4.03 A): 1 out of 2 assignments used, quality = 0.83: H LEU 68 + HG LEU 68 OK 83 83 100 100 2.6-4.2 2514/2.1=72, 2534/2.1=71, 3.0/194=71, 972/3.0=64...(12) H LEU 68 - QG PRO 38 far 0 85 0 - 9.5-14.8 Violated in 1 structures by 0.00 A. Peak 2529 from c13no.peaks (8.60, 2.04, 26.98 ppm; 3.89 A): 1 out of 3 assignments used, quality = 0.76: H GLY 39 + QG PRO 38 OK 76 85 93 97 1.8-2.9 640/2.0=67, 4.8=55, 646/1526=32, ~1503=27...(9) H CYS 69 - HG LEU 68 far 0 97 0 - 4.5-5.2 H CYS 69 - QG PRO 38 far 0 98 0 - 9.7-14.4 Violated in 3 structures by 0.09 A. Peak 2530 from c13no.peaks (7.25, 0.97, 22.78 ppm; 4.83 A increased from 4.54 A): 1 out of 1 assignment used, quality = 0.92: QD PHE 47 + QD2 LEU 68 OK 92 100 93 100 3.7-5.0 306/2.1=95, 301/3.1=82, 101/2487=68, 2523/3.1=66...(18) Violated in 2 structures by 0.01 A. Peak 2531 from c13no.peaks (7.36, 0.97, 22.78 ppm; 4.46 A): 0 out of 4 assignments used, quality = 0.00: H GLU 67 + QD2 LEU 68 far 11 76 15 - 4.4-6.1 QE PHE 47 + QD2 LEU 68 far 0 100 0 - 5.5-6.7 H TRP 72 + QD2 LEU 68 far 0 85 0 - 5.7-6.5 HZ2 TRP 72 + QD2 LEU 68 far 0 100 0 - 9.6-10.9 Violated in 13 structures by 0.38 A. Peak 2532 from c13no.peaks (7.56, 0.97, 22.78 ppm; 5.30 A increased from 4.72 A): 1 out of 1 assignment used, quality = 0.89: H ARG 46 + QD2 LEU 68 OK 89 89 100 100 3.8-5.4 3.3/2505=95, 668=80, 397/2533=65, 1576/1582=62...(10) Violated in 3 structures by 0.01 A. Peak 2533 from c13no.peaks (7.63, 0.97, 22.78 ppm; 4.73 A): 1 out of 2 assignments used, quality = 0.90: H PHE 47 + QD2 LEU 68 OK 90 90 100 100 2.4-4.4 4.0/2505=76, 3.0/2487=74, ~2486=52, ~1975=51...(11) HE21 GLN 64 - QD2 LEU 68 far 0 87 0 - 7.8-9.2 Violated in 0 structures by 0.00 A. Peak 2534 from c13no.peaks (8.53, 0.97, 22.78 ppm; 4.34 A increased from 3.86 A): 1 out of 1 assignment used, quality = 0.85: H LEU 68 + QD2 LEU 68 OK 85 85 100 100 2.4-4.2 3.0/809=87, 2528/2.1=74, 2514/2.1=74, 4.8=73...(14) Violated in 0 structures by 0.00 A. Peak 2535 from c13no.peaks (8.61, 0.97, 22.78 ppm; 3.83 A): 0 out of 3 assignments used, quality = 0.00: H CYS 69 + QD2 LEU 68 far 0 83 0 - 4.3-4.9 H LEU 65 + QD2 LEU 68 far 0 83 0 - 5.9-6.8 HE ARG 44 + QD2 LEU 68 far 0 73 0 - 8.0-10.9 Violated in 20 structures by 0.60 A. Peak 2536 from c13no.peaks (3.30, 3.12, 63.60 ppm; 4.44 A): 2 out of 2 assignments used, quality = 0.91: HB2 TRP 72 + HA CYS 69 OK 80 81 100 99 2.1-3.3 1.8/2553=71, 122/123=58, 3.9/247=57, 2638=52...(7) HB2 PHE 47 + HA CYS 69 OK 54 65 100 83 2.8-4.3 ~96=40, ~200=38, ~2542=32, ~2547=31 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 - 5.7-6.9 Violated in 20 structures by 1.72 A. Peak 2538 from c13no.peaks (7.36, 3.12, 63.60 ppm; 4.33 A): 1 out of 4 assignments used, quality = 0.94: H TRP 72 + HA CYS 69 OK 94 95 100 100 3.1-3.6 247=94, 228/2553=48, 229/2638=41, 6.0/123=32...(9) QE PHE 47 - HA CYS 69 far 0 97 0 - 4.5-5.2 HZ2 TRP 72 - HA CYS 69 far 0 99 0 - 6.5-7.2 H GLU 67 - HA CYS 69 far 0 60 0 - 6.6-7.2 Violated in 0 structures by 0.00 A. Peak 2539 from c13no.peaks (7.98, 3.12, 63.60 ppm; 4.40 A): 2 out of 3 assignments used, quality = 0.99: H LEU 73 + HA CYS 69 OK 95 99 100 96 2.9-4.0 315/247=61, 750/2553=46, 4.2/2638=38, 319/5.4=36...(8) H ARG 70 + HA CYS 69 OK 78 78 100 100 3.5-3.6 3.6=100 H GLU 41 - HA CYS 69 far 0 81 0 - 9.1-9.9 Violated in 0 structures by 0.00 A. Peak 2540 from c13no.peaks (8.60, 3.12, 63.60 ppm; 4.01 A): 1 out of 2 assignments used, quality = 0.97: H CYS 69 + HA CYS 69 OK 97 97 100 100 2.8-2.9 3.0=100 H LEU 65 - HA CYS 69 far 0 57 0 - 8.2-9.2 Violated in 0 structures by 0.00 A. Peak 2541 from c13no.peaks (3.81, 2.51, 26.90 ppm; 5.21 A increased from 4.63 A): 1 out of 6 assignments used, quality = 0.92: HA ARG 66 + HB3 CYS 69 OK 92 99 95 97 2.5-5.4 2546/1.8=87, 2429/2557=48, 2431/2560=36, 2438/2549=15...(6) HA LYS 80 - HB3 CYS 69 far 0 90 0 - 6.2-8.8 HA GLU 81 - HB3 CYS 69 far 0 65 0 - 6.8-9.6 HA ARG 48 - HB3 CYS 69 far 0 63 0 - 6.9-9.5 HA LEU 62 - HB3 CYS 69 far 0 71 0 - 7.7-9.9 HD3 PRO 112 - HB3 CYS 69 far 0 100 0 - 9.9-11.5 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 3.1-4.6 2.2/2549=84, 2547/1.8=75, 96/986=65, ~2550=59...(12) 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 = 1.00: H ARG 70 + HB3 CYS 69 OK 100 100 100 100 2.6-4.2 4.3=100 Violated in 0 structures by 0.00 A. Peak 2545 from c13no.peaks (8.59, 2.51, 26.90 ppm; 3.94 A): 1 out of 1 assignment used, quality = 1.00: H CYS 69 + HB3 CYS 69 OK 100 100 100 100 2.1-3.6 986=99, 984/1.8=85, 198/4.3=45, 91/311=33...(8) Violated in 0 structures by 0.00 A. Peak 2546 from c13no.peaks (3.81, 2.60, 26.90 ppm; 4.89 A): 1 out of 5 assignments used, quality = 0.89: HA ARG 66 + HB2 CYS 69 OK 89 99 93 96 2.7-5.1 2541/1.8=73, 2429/2561=58, 2431/3002=55, 2438/2550=12...(6) HA LYS 80 - HB2 CYS 69 far 0 90 0 - 6.0-9.6 HA ARG 48 - HB2 CYS 69 far 0 63 0 - 6.5-10.0 HA GLU 81 - HB2 CYS 69 far 0 65 0 - 6.7-9.8 HA LEU 62 - HB2 CYS 69 far 0 71 0 - 7.2-10.0 Violated in 1 structures by 0.01 A. Peak 2547 from c13no.peaks (7.24, 2.60, 26.90 ppm; 5.26 A increased from 4.95 A): 1 out of 1 assignment used, quality = 0.99: QD PHE 47 + HB2 CYS 69 OK 99 99 100 100 2.8-5.2 2542/1.8=83, 2.2/2550=82, 96/984=73, ~311=70...(12) 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 = 0.88: QE PHE 47 + HB3 CYS 69 OK 88 89 100 100 3.3-4.2 311=83, 2550/1.8=71, 2.2/2542=65, 91/986=51...(10) HH2 TRP 72 - HB3 CYS 69 far 17 96 18 - 4.6-7.2 H GLU 67 - HB3 CYS 69 far 0 100 0 - 4.8-7.5 HZ2 TRP 72 - HB3 CYS 69 far 0 81 0 - 6.0-8.7 Violated in 0 structures by 0.00 A. Peak 2550 from c13no.peaks (7.38, 2.60, 26.90 ppm; 4.99 A increased from 4.69 A): 1 out of 4 assignments used, quality = 0.89: QE PHE 47 + HB2 CYS 69 OK 89 89 100 100 2.7-5.0 2549/1.8=87, 312=85, 2.2/2547=70, 91/984=57...(10) H GLU 67 - HB2 CYS 69 far 10 100 10 - 4.9-7.0 HH2 TRP 72 - HB2 CYS 69 far 2 96 3 - 4.9-7.3 HZ2 TRP 72 - HB2 CYS 69 far 0 81 0 - 6.2-8.8 Violated in 2 structures by 0.00 A. Peak 2551 from c13no.peaks (7.96, 2.60, 26.90 ppm; 4.38 A): 1 out of 2 assignments used, quality = 1.00: H ARG 70 + HB2 CYS 69 OK 100 100 100 100 2.5-4.1 4.3=100 H LEU 73 - HB2 CYS 69 poor 14 63 33 71 3.5-5.8 3.8/2564=53, 2539/3.0=23, 319/6.1=19 Violated in 0 structures by 0.00 A. Peak 2552 from c13no.peaks (8.59, 2.60, 26.90 ppm; 3.93 A): 1 out of 1 assignment used, quality = 1.00: H CYS 69 + HB2 CYS 69 OK 100 100 100 100 2.1-3.5 984=96, 986/1.8=80, 198/4.3=44, 91/312=30...(8) 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 = 0.92: HB3 TRP 72 + HA CYS 69 OK 92 97 95 100 3.7-5.0 2637=85, 228/247=69, 1.8/2638=66, 124/123=65...(8) Violated in 1 structures by 0.02 A. Peak 2554 from c13no.peaks (1.11, 3.12, 63.60 ppm; 5.30 A): 2 out of 2 assignments used, quality = 0.82: ?HB3 LEU 73 + HA CYS 69 OK 66 99 98 69 3.9-5.2 992/3.6=40, 2557/3.0=34, 2561/3.0=20 QG2 VAL 88 + HA CYS 69 OK 48 100 53 91 4.9-5.7 2561/3.0=69, 2557/3.0=52, 992/3.6=35, 2429/184=7 Violated in 0 structures by 0.00 A. Peak 2555 from c13no.peaks (0.93, 3.12, 63.60 ppm; 4.04 A): 0 out of 2 assignments used, quality = 0.00: ?HB3 LEU 73 + HA CYS 69 far 5 100 5 - 3.9-5.2 QG1 VAL 88 + HA CYS 69 far 0 68 0 - 7.2-8.2 Violated in 19 structures by 0.66 A. Peak 2556 from c13no.peaks (0.76, 3.12, 63.60 ppm; 4.89 A): 2 out of 4 assignments used, quality = 0.84: QD1 LEU 84 + HA CYS 69 OK 78 81 98 99 3.8-4.9 3002/3.0=61, 990/3.6=60, 2996/5.4=45, 2573/5.1=41...(12) ?HB3 LEU 73 + HA CYS 69 OK 28 96 75 38 3.9-5.2 2636/2638=16, 754/2539=13, 2560/3.0=9, 2563/3.0=6 QD1 LEU 87 - HA CYS 69 poor 16 81 20 - 4.4-5.9 QD1 LEU 65 - HA CYS 69 far 0 99 0 - 7.7-8.4 Violated in 0 structures by 0.00 A. Peak 2557 from c13no.peaks (1.11, 2.51, 26.90 ppm; 4.50 A increased from 4.23 A): 2 out of 2 assignments used, quality = 0.99: QG2 VAL 88 + HB3 CYS 69 OK 98 100 100 98 3.0-4.3 2561/1.8=68, 3164/2549=49, 2429/2541=48, 3165/2542=39...(8) ?HB3 LEU 73 + HB3 CYS 69 OK 54 99 80 68 3.7-5.0 2554/3.0=43, 992/4.3=30, 2561/1.8=20 Violated in 0 structures by 0.00 A. Peak 2559 from c13no.peaks (0.94, 2.51, 26.90 ppm; 4.87 A increased from 4.33 A): 1 out of 1 assignment used, quality = 0.95: ?HB3 LEU 73 + HB3 CYS 69 OK 95 100 95 100 3.7-5.0 2564/1.8=99, 991/4.3=74, 1933/2560=24, 1904/6.1=23 Violated in 1 structures by 0.01 A. Peak 2560 from c13no.peaks (0.74, 2.51, 26.90 ppm; 4.57 A): 2 out of 6 assignments used, quality = 1.00: QD1 LEU 84 + HB3 CYS 69 OK 100 100 100 100 2.0-3.9 3002/1.8=84, 990/4.3=55, 2431/2541=42, ~3005=41...(13) QD1 LEU 87 + HB3 CYS 69 OK 50 100 98 52 2.8-4.6 1123/1116=19, 6.6/2557=18, 2563/1.8=16, 318/311=12 ?HB3 LEU 73 - HB3 CYS 69 poor 19 95 83 24 3.7-5.0 2556/3.0=18, 2563/1.8=7 QD1 LEU 65 - HB3 CYS 69 far 0 97 0 - 6.3-8.2 QD2 LEU 45 - HB3 CYS 69 far 0 93 0 - 8.7-11.7 QD2 LEU 89 - HB3 CYS 69 far 0 99 0 - 10.0-10.7 Violated in 0 structures by 0.00 A. Peak 2561 from c13no.peaks (1.11, 2.60, 26.90 ppm; 4.17 A): 2 out of 2 assignments used, quality = 0.92: QG2 VAL 88 + HB2 CYS 69 OK 89 100 98 91 2.8-4.0 2429/2546=45, 2557/1.8=44, 3164/2550=38, 3165/2547=30...(7) ?HB3 LEU 73 + HB2 CYS 69 OK 22 99 33 69 3.2-6.0 2554/3.0=38, 2557/1.8=32, 992/4.3=26 Violated in 0 structures by 0.00 A. Peak 2562 from c13no.peaks (0.93, 2.51, 26.90 ppm; 4.87 A increased from 4.33 A): 1 out of 2 assignments used, quality = 0.95: ?HB3 LEU 73 + HB3 CYS 69 OK 95 100 95 100 3.7-5.0 2564/1.8=99, 991/4.3=73, 1933/2560=19, 1904/6.1=18 QG1 VAL 88 - HB3 CYS 69 far 0 68 0 - 5.5-6.8 Violated in 1 structures by 0.01 A. Peak 2563 from c13no.peaks (0.74, 2.60, 26.90 ppm; 4.57 A): 2 out of 6 assignments used, quality = 1.00: QD1 LEU 84 + HB2 CYS 69 OK 100 100 100 100 1.8-4.4 3002=96, 990/4.3=56, 2560/1.8=46, 2431/2546=45...(14) QD1 LEU 87 + HB2 CYS 69 OK 29 100 60 48 3.0-4.9 6.6/2561=24, 2560/1.8=23, 318/312=11 ?HB3 LEU 73 - HB2 CYS 69 poor 10 95 38 28 3.2-6.0 2556/3.0=18, 2560/1.8=11 QD1 LEU 65 - HB2 CYS 69 far 0 97 0 - 5.9-8.3 QD2 LEU 45 - HB2 CYS 69 far 0 93 0 - 8.6-12.0 QD2 LEU 89 - HB2 CYS 69 far 0 99 0 - 9.5-10.7 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 = 0.34: ?HB3 LEU 73 + HB2 CYS 69 OK 34 100 35 97 3.2-6.0 2562/1.8=87, 991/4.3=61, 1933/3002=27, 1904/6.1=14...(6) QG1 VAL 88 - HB2 CYS 69 far 0 68 0 - 4.9-6.5 Violated in 11 structures by 0.78 A. Peak 2565 from c13no.peaks (3.62, 3.16, 43.16 ppm; 5.48 A): 1 out of 1 assignment used, quality = 0.99: HA ARG 70 + HD3 ARG 70 OK 99 99 100 100 3.2-4.3 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 2.6-2.9 3.0=100 HB3 LEU 68 - HD3 ARG 70 far 0 95 0 - 8.8-9.8 HB3 ARG 78 - HD3 ARG 70 far 0 100 0 - 9.3-11.7 QB ALA 63 - HD3 ARG 70 far 0 81 0 - 9.9-11.4 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 3 assignments used, quality = 0.77: QD1 LEU 84 + HD3 ARG 70 OK 77 100 78 100 4.2-5.6 2573/3.3=90, 2574/3.0=89, 2572/3.0=83, 2570/1.8=82...(12) ?HB3 LEU 73 - HD3 ARG 70 far 7 95 8 - 4.9-7.0 QD1 LEU 87 - HD3 ARG 70 far 0 100 0 - 7.9-9.5 Violated in 14 structures by 0.08 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 2.2-2.9 3.0=100 QE MET 83 - HD3 ARG 70 far 0 63 0 - 5.2-7.1 QD LYS 80 - HD3 ARG 70 far 0 100 0 - 5.5-8.9 QB LEU 84 - HD3 ARG 70 far 0 97 0 - 7.2-8.4 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 2.1-3.3 3.3=100 QG PRO 75 - HD3 ARG 70 far 5 100 5 - 3.5-5.2 QB GLU 76 - HD3 ARG 70 far 0 99 0 - 6.9-8.5 QB GLN 82 - HD3 ARG 70 far 0 90 0 - 9.9-12.3 Violated in 0 structures by 0.00 A. Peak 2570 from c13no.peaks (0.74, 3.23, 43.16 ppm; 5.50 A increased from 4.45 A): 1 out of 3 assignments used, quality = 0.95: QD1 LEU 84 + HD2 ARG 70 OK 95 100 95 100 3.0-5.6 2573/3.3=90, 2574/3.0=89, 2996/214=85, 2572/3.0=83...(11) ?HB3 LEU 73 - HD2 ARG 70 far 5 95 5 - 4.5-7.1 QD1 LEU 87 - HD2 ARG 70 far 0 100 0 - 7.1-9.4 Violated in 8 structures by 0.02 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 2.5-2.9 3.0=100 HB3 LEU 68 - HD2 ARG 70 far 0 87 0 - 7.5-9.4 HB3 ARG 78 - HD2 ARG 70 far 0 100 0 - 8.4-12.5 QB ALA 63 - HD2 ARG 70 far 0 90 0 - 9.3-10.6 Violated in 0 structures by 0.00 A. Peak 2572 from c13no.peaks (0.74, 1.53, 28.98 ppm; 4.63 A increased from 3.90 A): 1 out of 4 assignments used, quality = 0.89: QD1 LEU 84 + HG3 ARG 70 OK 89 89 100 100 3.9-4.7 2574/1.8=87, 2573/2.5=83, 2996/3.8=75, 990/2603=53...(13) QD1 LEU 87 - HG3 ARG 70 far 0 89 0 - 8.1-8.8 QD1 LEU 65 - HG3 ARG 70 far 0 85 0 - 9.8-11.3 Violated in 2 structures by 0.00 A. Peak 2573 from c13no.peaks (0.74, 1.98, 30.39 ppm; 3.94 A): 1 out of 5 assignments used, quality = 1.00: QD1 LEU 84 + QB ARG 70 OK 100 100 100 100 2.0-3.1 2996/2.5=79, 2574/2.5=58, 990/3.3=53, 2572/2.5=51...(12) ?HB3 LEU 73 - QB ARG 70 far 2 95 3 - 4.0-5.1 QD1 LEU 87 - QB ARG 70 far 0 100 0 - 5.6-6.8 QD1 LEU 65 - QB ARG 70 far 0 97 0 - 8.0-8.6 QD1 LEU 65 - HB2 GLU 53 far 0 82 0 - 8.1-9.3 Violated in 0 structures by 0.00 A. Peak 2574 from c13no.peaks (0.74, 1.75, 28.60 ppm; 4.26 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 3.3-4.7 2573/2.5=74, 2572/1.8=68, 2996/1195=66, 990/2607=46...(12) QD1 LEU 87 - HG2 ARG 70 far 0 77 0 - 7.4-8.4 QD1 LEU 65 - HG2 ARG 70 far 0 73 0 - 9.4-11.7 Violated in 2 structures by 0.02 A. Peak 2575 from c13no.peaks (1.52, 1.75, 28.60 ppm; 3.01 A): 1 out of 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 LYS 80 - HG2 ARG 70 far 0 46 0 - 3.9-6.3 HB3 LEU 68 - HG2 ARG 70 far 0 74 0 - 5.9-9.5 QB ALA 63 - HG2 ARG 70 far 0 48 0 - 8.6-11.0 HB3 ARG 78 - HG2 ARG 70 far 0 77 0 - 8.8-11.6 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 2.0-2.8 3.3=100 QG PRO 75 - HD2 ARG 70 far 5 100 5 - 2.7-6.1 QB GLU 76 - HD2 ARG 70 far 0 99 0 - 7.7-9.9 QB GLN 82 - HD2 ARG 70 far 0 90 0 - 8.7-12.6 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 2.2-2.9 3.0=100 QE MET 83 - HD2 ARG 70 far 0 63 0 - 4.5-7.6 QD LYS 80 - HD2 ARG 70 far 0 100 0 - 5.3-9.2 QB LEU 84 - HD2 ARG 70 far 0 97 0 - 5.8-7.9 Violated in 0 structures by 0.00 A. Peak 2578 from c13no.peaks (3.62, 3.23, 43.16 ppm; 5.07 A): 1 out of 1 assignment used, quality = 0.99: HA ARG 70 + HD2 ARG 70 OK 99 99 100 100 2.4-4.3 214=99, 1195/3.0=88, 2.9/2599=73, 213/3.0=59...(12) 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 - 3.3-6.7 QE MET 83 - HG3 ARG 70 far 0 51 0 - 5.5-6.8 QB LEU 84 - HG3 ARG 70 far 0 85 0 - 5.8-6.5 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 = 0.90: QB ARG 70 + HG3 ARG 70 OK 87 87 100 100 2.1-2.2 2.5=100 QG PRO 75 + HG3 ARG 70 OK 24 90 35 78 2.8-4.6 2.2/2682=42, 2.2/2678=26, ~2585=18, 6.0/2604=14...(8) HB2 GLU 81 - HG3 ARG 70 far 0 53 0 - 8.0-10.3 QB GLU 76 - HG3 ARG 70 far 0 89 0 - 8.2-9.6 QB GLN 82 - HG3 ARG 70 far 0 83 0 - 9.0-10.7 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 5 assignments used, quality = 1.00: HG2 ARG 70 + QB ARG 70 OK 100 100 100 100 2.4-2.5 2.5=100 QD LYS 80 - QB ARG 70 far 0 100 0 - 4.1-6.7 QB LEU 84 - QB ARG 70 far 0 97 0 - 4.3-4.8 QE MET 83 - QB ARG 70 far 0 63 0 - 4.3-5.8 Violated in 0 structures by 0.00 A. Peak 2582 from c13no.peaks (1.30, 1.98, 30.39 ppm; 4.69 A increased from 4.17 A): 1 out of 4 assignments used, quality = 0.77: QG2 THR 56 + HB2 GLU 53 OK 77 77 100 100 3.7-4.5 2081/1.8=90, 2078/2.5=83, ~2101=57, ~2103=54...(11) ?HB3 LEU 73 - QB ARG 70 poor 8 88 28 35 4.0-5.1 1905/2.5=13, 3169/2573=9, 998/995=9, 1907/8.4=5 HB3 LEU 62 - QB ARG 70 far 0 89 0 - 9.1-9.9 HG3 GLN 91 - QB ARG 70 far 0 87 0 - 9.5-11.5 Violated in 0 structures by 0.00 A. Peak 2583 from c13no.peaks (3.17, 1.98, 30.39 ppm; 3.77 A): 2 out of 3 assignments used, quality = 1.00: HD3 ARG 70 + QB ARG 70 OK 100 100 100 100 2.1-3.3 3.3=100 HD3 PRO 75 + QB ARG 70 OK 26 97 28 98 2.4-4.5 1188/2.5=62, ~2687=34, ~2682=34, ~2594=33...(13) QD ARG 74 - QB ARG 70 far 0 65 0 - 4.9-7.7 Violated in 0 structures by 0.00 A. Peak 2584 from c13no.peaks (3.23, 1.98, 30.39 ppm; 3.58 A): 1 out of 6 assignments used, quality = 1.00: HD2 ARG 70 + QB ARG 70 OK 100 100 100 100 2.0-2.8 3.3=100 HA LEU 73 - QB ARG 70 far 0 100 0 - 6.4-7.4 QD ARG 46 - QB ARG 70 far 0 73 0 - 7.7-11.3 HD3 PRO 97 - HB2 GLU 53 far 0 85 0 - 9.0-9.9 HB2 PHE 50 - HB2 GLU 53 far 0 46 0 - 9.6-10.5 HB2 PHE 50 - QB ARG 70 far 0 60 0 - 9.9-11.1 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 = 0.91: HD3 ARG 70 + HG2 ARG 70 OK 74 74 100 100 2.2-2.9 3.0=100 HD3 PRO 75 + HG2 ARG 70 OK 65 76 90 95 2.4-5.0 1188/1195=43, ~2682=38, ~2594=37, 2678/1.8=32...(10) QD ARG 74 - HG2 ARG 70 far 0 54 0 - 3.9-7.0 Violated in 0 structures by 0.00 A. Peak 2586 from c13no.peaks (3.23, 1.75, 28.60 ppm; 3.81 A): 1 out of 3 assignments used, quality = 0.75: HD2 ARG 70 + HG2 ARG 70 OK 75 75 100 100 2.2-2.9 3.0=100 HA LEU 73 - HG2 ARG 70 far 0 78 0 - 6.8-8.0 QD ARG 46 - HG2 ARG 70 far 0 59 0 - 9.9-13.9 Violated in 0 structures by 0.00 A. Peak 2587 from c13no.peaks (3.17, 1.53, 28.98 ppm; 3.57 A): 1 out of 3 assignments used, quality = 0.86: HD3 ARG 70 + HG3 ARG 70 OK 86 86 100 100 2.6-2.9 3.0=100 HD3 PRO 75 - HG3 ARG 70 far 4 89 5 - 3.4-4.9 QD ARG 74 - HG3 ARG 70 far 0 65 0 - 5.3-8.6 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 2.5-2.9 3.0=100 HA LEU 73 - HG3 ARG 70 far 0 89 0 - 8.3-9.2 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 3.4-4.2 3.8=100 Violated in 1 structures by 0.00 A. Peak 2590 from c13no.peaks (4.00, 3.16, 43.16 ppm; 4.92 A): 2 out of 2 assignments used, quality = 1.00: HD2 PRO 75 + HD3 ARG 70 OK 99 100 100 99 2.2-4.2 2682/3.0=73, 313/2605=54, 2687/5.2=48, 2683/2567=41...(10) HA GLN 71 + HD3 ARG 70 OK 89 89 100 100 2.5-3.7 2592/1.8=87, 3.0/273=72, ~274=53, ~276=43...(8) 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 3 assignments used, quality = 0.70: HA GLU 67 + HD3 ARG 70 OK 70 100 70 100 4.4-5.7 2593/1.8=98, 2596/3.0=79, 196/2597=57, 2481/273=57 HA GLU 76 - HD3 ARG 70 far 0 83 0 - 7.5-9.1 HA2 GLY 39 - HD3 ARG 70 far 0 100 0 - 9.7-13.2 Violated in 13 structures by 0.07 A. Peak 2592 from c13no.peaks (4.00, 3.23, 43.16 ppm; 4.59 A): 1 out of 3 assignments used, quality = 0.76: HA GLN 71 + HD2 ARG 70 OK 76 81 95 99 2.4-4.8 3.0/274=54, ~273=47, 5.4/214=42, ~276=37...(9) HD2 PRO 75 - HD2 ARG 70 far 10 100 10 - 2.3-5.5 HB3 SER 79 - HD2 ARG 70 far 0 100 0 - 9.8-13.6 Violated in 1 structures by 0.01 A. Peak 2593 from c13no.peaks (4.22, 3.23, 43.16 ppm; 4.31 A): 1 out of 2 assignments used, quality = 0.85: HA GLU 67 + HD2 ARG 70 OK 85 100 93 92 3.6-5.1 2596/3.0=51, 2591/1.8=47, 196/2599=39, 2481/274=30 HA GLU 76 - HD2 ARG 70 far 0 73 0 - 7.8-10.7 Violated in 3 structures by 0.05 A. Peak 2594 from c13no.peaks (4.00, 1.53, 28.98 ppm; 4.55 A): 1 out of 3 assignments used, quality = 0.84: HD2 PRO 75 + HG3 ARG 70 OK 84 89 95 100 3.1-4.7 2682=100, 2687/3.8=56, 1.8/2678=48, 313/2604=43...(10) HA GLN 71 - HG3 ARG 70 far 1 56 3 - 4.6-5.7 HB3 SER 79 - HG3 ARG 70 far 0 87 0 - 8.7-11.8 Violated in 2 structures by 0.01 A. Peak 2596 from c13no.peaks (4.22, 1.53, 28.98 ppm; 4.93 A): 1 out of 2 assignments used, quality = 0.85: HA GLU 67 + HG3 ARG 70 OK 85 89 98 98 2.2-5.0 2593/3.0=77, 2591/3.0=57, 196/2603=53, 2481/5.0=49 HA GLU 76 - HG3 ARG 70 far 0 60 0 - 8.0-9.8 Violated in 1 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 = 1.00: H ARG 70 + HD3 ARG 70 OK 100 100 100 100 4.7-5.5 989/3.3=97, 2599/1.8=93, 2607/3.0=84, 2603/3.0=83...(14) H LEU 73 - HD3 ARG 70 far 5 60 8 - 5.0-6.9 Violated in 2 structures by 0.00 A. Peak 2598 from c13no.peaks (8.65, 3.16, 43.16 ppm; 5.41 A): 0 out of 1 assignment used, quality = 0.00: H ARG 66 + HD3 ARG 70 far 0 68 0 - 9.4-10.4 Violated in 20 structures by 4.71 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 4.0-4.6 989/3.3=87, 2.9/214=77, 2603/3.0=67, 2607/3.0=66...(13) H LEU 73 - HD2 ARG 70 far 0 76 0 - 5.2-6.9 Violated in 2 structures by 0.01 A. Peak 2600 from c13no.peaks (8.65, 3.23, 43.16 ppm; 5.50 A): 0 out of 1 assignment used, quality = 0.00: H ARG 66 + HD2 ARG 70 far 0 68 0 - 8.4-9.2 Violated in 20 structures by 3.34 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 - 6.3-7.4 QE PHE 47 + HD2 ARG 70 far 0 90 0 - 9.3-10.5 Violated in 20 structures by 1.83 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 0 100 0 - 7.2-8.3 QE PHE 47 + HD3 ARG 70 far 0 90 0 - 9.9-11.4 Violated in 20 structures by 2.81 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 3.1-4.6 989/2.5=95, 4.9=84, 2607/1.8=82, 2599/3.0=62...(14) H LEU 73 - HG3 ARG 70 far 0 49 0 - 6.7-7.5 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): 1 out of 1 assignment used, quality = 0.54: H ARG 74 + HG3 ARG 70 OK 54 87 63 100 5.0-5.8 3659/1.8=92, 2610/3.8=84, 313/2682=78, 2605/3.0=73...(10) Violated in 13 structures by 0.14 A. Peak 2605 from c13no.peaks (8.34, 3.16, 43.16 ppm; 5.33 A increased from 5.01 A): 1 out of 1 assignment used, quality = 0.98: H ARG 74 + HD3 ARG 70 OK 98 99 100 100 3.1-5.3 3659/3.0=77, 2606/1.8=72, 2604/3.0=66, 2610/5.2=62...(7) Violated in 1 structures by 0.00 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 = 0.72: H ARG 74 + HD2 ARG 70 OK 72 100 73 100 3.5-5.7 3659/3.0=84, 314/214=80, 2605/1.8=79, 2604/3.0=64...(6) Violated in 16 structures by 0.07 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 2.2-4.4 989/2.5=93, 2.9/1195=79, 4.9=77, 2603/1.8=75...(12) 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 = 0.76: H ARG 74 + HG2 ARG 70 OK 76 78 98 100 3.4-5.0 314/1195=74, 2604/1.8=63, 2605/3.0=57, 2606/3.0=56...(8) Violated in 1 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 2.9=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 1.9-3.1 314=100, 313/2687=43, 290/319=43, 2704/1188=41...(15) 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 2.1-2.4 2.5=100 QB GLU 67 - HG2 GLN 71 far 0 81 0 - 3.9-5.6 HB2 LEU 68 - HG2 GLN 71 far 0 83 0 - 4.2-6.7 HB3 GLN 64 - HG2 GLN 71 far 0 100 0 - 9.1-10.0 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 2 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 49 100 100 2.9-2.9 3.0=98, 2334/1.8=45, 3.9/1340=29, 3.5/915=25...(11) 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 - 5.0-7.8 HA ARG 44 - HG3 GLN 71 far 0 83 0 - 5.5-9.9 Violated in 0 structures by 0.00 A. Peak 2614 from c13no.peaks (1.56, 2.71, 34.75 ppm; 4.52 A): 0 out of 3 assignments used, quality = 0.00: QG ARG 74 + HG2 GLN 71 far 0 63 0 - 5.8-6.8 QB ALA 63 + HG2 GLN 71 far 0 98 0 - 9.4-10.8 Violated in 20 structures by 1.34 A. Peak 2616 from c13no.peaks (1.56, 2.45, 34.75 ppm; 4.18 A): 0 out of 4 assignments used, quality = 0.00: QG ARG 74 + HG3 GLN 71 far 0 63 0 - 5.1-6.5 QG ARG 74 + QG GLN 82 far 0 62 0 - 9.9-12.1 Violated in 20 structures by 1.36 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 - 7.7-9.9 QG1 VAL 88 + QG GLN 82 far 0 88 0 - 7.8-9.8 Violated in 20 structures by 3.14 A. Peak 2618 from c13no.peaks (0.93, 2.71, 34.75 ppm; 5.01 A): 0 out of 2 assignments used, quality = 0.00: QG1 VAL 88 + HG2 GLN 71 far 0 78 0 - 9.5-11.0 Violated in 20 structures by 2.27 A. Peak 2620 from c13no.peaks (4.34, 2.45, 34.75 ppm; 3.76 A): 0 out of 1 assignment used, quality = 0.00: HA PRO 75 + QG GLN 82 far 0 99 0 - 5.6-8.3 Violated in 20 structures by 3.89 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; 4.95 A increased from 4.66 A): 1 out of 2 assignments used, quality = 0.97: H TRP 72 + HG2 GLN 71 OK 97 99 98 100 3.0-4.9 2341/2.5=90, 193/271=85, 3.6/1355=78, 5.5=72...(8) QE PHE 47 - HG2 GLN 71 far 0 90 0 - 7.6-9.9 Violated in 2 structures by 0.02 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 2.1-2.3 3.5=100 H ALA 43 - HG2 GLN 71 far 0 96 0 - 6.0-8.5 H ALA 42 - HG2 GLN 71 far 0 100 0 - 8.5-10.9 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 1.8-2.9 271=97, 275/2.5=72, 272/1.8=67, 3.0/1355=53...(13) 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 3.9-4.1 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 2.5-5.3 2341/2.5=95, 5.5=89, 2622/1.8=88, 225/2628=83...(8) QE PHE 47 - HG3 GLN 71 far 0 90 0 - 8.0-11.2 HZ2 TRP 72 - HG3 GLN 71 far 0 96 0 - 9.7-13.1 Violated in 3 structures by 0.00 A. Peak 2627 from c13no.peaks (7.88, 2.45, 34.75 ppm; 3.71 A): 2 out of 5 assignments used, quality = 0.96: HE21 GLN 71 + HG3 GLN 71 OK 95 95 100 100 3.1-3.5 3.5=100 H GLN 82 + QG GLN 82 OK 24 65 40 95 2.4-4.0 4.3=62, 2.9/305=51, 347/4.5=37, 322/2934=28...(9) H ALA 43 - HG3 GLN 71 far 0 87 0 - 4.6-8.5 H GLU 85 - QG GLN 82 far 0 100 0 - 5.3-6.2 H ALA 42 - HG3 GLN 71 far 0 100 0 - 7.0-10.8 Violated in 0 structures by 0.00 A. Peak 2628 from c13no.peaks (8.32, 2.45, 34.75 ppm; 3.95 A increased from 3.72 A): 1 out of 3 assignments used, quality = 0.92: H GLN 71 + HG3 GLN 71 OK 92 92 100 100 2.9-3.9 272=87, 2624/1.8=82, 275/2.5=76, ~1355=39...(11) H ARG 74 - HG3 GLN 71 far 0 65 0 - 6.1-7.2 H ARG 74 - QG GLN 82 far 0 65 0 - 8.8-11.2 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 3 assignments used, quality = 0.98: H GLN 71 + QB GLN 71 OK 98 98 100 100 2.2-2.6 3.3=100 H TYR 52 - HB3 GLN 64 far 0 67 0 - 9.7-11.1 H GLN 71 - HB3 GLN 64 far 0 87 0 - 9.8-10.4 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 3.0=100 Violated in 0 structures by 0.00 A. Peak 2631 from c13no.peaks (7.36, 3.98, 59.02 ppm; 4.37 A): 1 out of 3 assignments used, quality = 0.95: H TRP 72 + HA GLN 71 OK 95 95 100 100 3.4-3.5 3.6=100 H GLU 67 - HA GLN 71 far 0 60 0 - 8.1-9.0 QE PHE 47 - HA GLN 71 far 0 97 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 2632 from c13no.peaks (7.36, 2.14, 28.91 ppm; 3.79 A increased from 3.57 A): 1 out of 6 assignments used, quality = 0.84: H TRP 72 + QB GLN 71 OK 84 85 100 99 2.8-3.7 4.0=83, 193/275=57, 1652/1628=43, 2622/2.5=37...(12) H GLU 67 - HB3 GLN 64 far 0 63 0 - 5.1-5.9 H GLU 67 - QB GLN 71 far 0 76 0 - 6.2-7.7 QE PHE 47 - HB3 GLN 64 far 0 90 0 - 7.6-8.8 QE PHE 47 - QB GLN 71 far 0 100 0 - 7.6-9.3 HZ2 TRP 72 - QB GLN 71 far 0 100 0 - 9.4-10.5 Violated in 0 structures by 0.00 A. Peak 2633 from c13no.peaks (1.61, 2.76, 28.49 ppm; 4.15 A): 1 out of 5 assignments used, quality = 1.00: QB ALA 43 + HB3 TRP 72 OK 100 100 100 100 2.0-3.0 1629=90, 1632/3.0=69, 1630/1.8=62, 1652/228=56...(13) QG ARG 74 - HB3 TRP 72 far 0 63 0 - 5.2-6.6 QG ARG 48 - HB3 TRP 72 far 0 100 0 - 6.8-10.2 HG LEU 45 - HB3 TRP 72 far 0 100 0 - 7.1-9.0 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 = 0.77: HG LEU 73 + HB3 TRP 72 OK 77 100 78 100 5.2-5.7 1936/750=77, 209/124=52, 2636/1.8=45, 1935/6.5=42...(10) QD1 LEU 45 - HB3 TRP 72 far 0 57 0 - 6.0-8.4 Violated in 10 structures by 0.05 A. Peak 2635 from c13no.peaks (1.62, 3.32, 28.49 ppm; 4.72 A): 1 out of 6 assignments used, quality = 0.97: QB ALA 43 + HB2 TRP 72 OK 97 97 100 100 2.6-3.4 1629/1.8=96, 1632/3.0=81, 1652/229=68, 1630=52...(9) QG ARG 46 - HB2 TRP 72 far 0 63 0 - 6.2-9.5 QG ARG 48 - HB2 TRP 72 far 0 100 0 - 6.6-10.0 HG LEU 45 - HB2 TRP 72 far 0 100 0 - 8.1-10.1 QG ARG 66 - HB2 TRP 72 far 0 63 0 - 9.1-10.0 Violated in 0 structures by 0.00 A. Peak 2636 from c13no.peaks (0.78, 3.32, 28.49 ppm; 5.34 A): 2 out of 2 assignments used, quality = 1.00: HG LEU 73 + HB2 TRP 72 OK 99 99 100 100 4.1-4.6 2634/1.8=77, 1936/4.2=71, 209/122=59, 5.4/2647=45...(10) ?HB3 LEU 73 + HB2 TRP 72 OK 85 97 100 87 4.6-4.9 1003/2647=42, 754/4.2=40, 236/6.0=33, 1931/7.0=20...(7) 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 = 0.92: HA CYS 69 + HB3 TRP 72 OK 92 97 95 100 3.7-5.0 2553=94, 2638/1.8=76, 123/124=69, 247/228=67...(8) Violated in 1 structures by 0.01 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 2.1-3.3 2637/1.8=82, 123/122=70, 247/229=64, 213/212=54...(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 3.8=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 3.0-3.5 228=99, 229/1.8=87, 315/750=46, 1652/1629=44...(16) HZ2 TRP 72 - HB3 TRP 72 far 0 95 0 - 6.4-6.4 QE PHE 47 - HB3 TRP 72 far 0 89 0 - 7.1-8.1 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 3.7-4.1 4.2=100 H CYS 49 - HB3 TRP 72 far 0 63 0 - 9.3-10.2 Violated in 0 structures by 0.00 A. Peak 2642 from c13no.peaks (8.34, 2.76, 28.49 ppm; 5.50 A increased from 5.25 A): 1 out of 2 assignments used, quality = 0.55: H GLN 71 + HB3 TRP 72 OK 55 60 93 99 5.3-5.8 4.6/228=78, 6.7=56, 6.9/2637=39, 7.4/750=37...(10) H ARG 74 - HB3 TRP 72 far 0 95 0 - 5.8-6.3 Violated in 9 structures by 0.04 A. Peak 2643 from c13no.peaks (8.40, 2.76, 28.49 ppm; 5.50 A): 1 out of 2 assignments used, quality = 0.62: H ARG 44 + HB3 TRP 72 OK 62 63 100 98 2.4-3.4 3.5/2633=84, 4.7/695=42, 647/3.8=40, 703=34...(8) H ARG 48 - HB3 TRP 72 far 0 63 0 - 7.3-8.1 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 3.8=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 2.2-2.3 3.9=100 QE PHE 47 - HB2 TRP 72 far 0 89 0 - 6.1-6.9 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 2.4-3.0 4.2=100 H CYS 49 - HB2 TRP 72 far 0 63 0 - 9.3-10.1 Violated in 0 structures by 0.00 A. Peak 2647 from c13no.peaks (8.34, 3.32, 28.49 ppm; 5.50 A increased from 5.23 A): 1 out of 2 assignments used, quality = 0.98: H ARG 74 + HB2 TRP 72 OK 98 98 100 100 4.8-5.4 289/4.2=82, 291/229=80, 997/7.3=40, 1001/7.0=37...(10) H ARG 48 - HB2 TRP 72 far 0 60 0 - 7.2-8.0 Violated in 0 structures by 0.00 A. Peak 2648 from c13no.peaks (1.77, 3.23, 57.48 ppm; 4.72 A): 1 out of 7 assignments used, quality = 1.00: QE MET 83 + HA LEU 73 OK 100 100 100 100 3.8-4.2 1782/1783=82, 996/3.6=75, 1897/3.0=66, 1635/4.0=56...(11) HB3 ARG 74 - HA LEU 73 far 0 71 0 - 5.5-6.0 HG2 ARG 70 - HA LEU 73 far 0 63 0 - 6.8-8.0 QB LEU 84 - HA LEU 73 far 0 89 0 - 7.9-8.5 HG2 ARG 78 - HA LEU 73 far 0 100 0 - 8.9-10.9 HB2 LEU 86 - HA LEU 73 far 0 99 0 - 9.2-10.4 HB3 GLU 41 - HA LEU 73 far 0 76 0 - 9.6-11.1 Violated in 0 structures by 0.00 A. Peak 2649 from c13no.peaks (0.97, 3.23, 57.48 ppm; 4.14 A): 1 out of 3 assignments used, quality = 1.00: ?HB3 LEU 73 + HA LEU 73 OK 100 100 100 100 3.0-3.0 1899=96, 753/3.0=91, 1900/3.0=90, 1919/1922=85...(10) QD2 LEU 87 - HA LEU 73 far 0 65 0 - 6.0-6.7 QD2 LEU 68 - HA LEU 73 far 0 100 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 2650 from c13no.peaks (0.68, 3.23, 57.48 ppm; 3.95 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 86 - HA LEU 73 far 0 92 0 - 7.3-8.5 Violated in 0 structures by 0.00 A. Peak 2651 from c13no.peaks (4.14, 1.80, 29.25 ppm; 3.86 A): 1 out of 1 assignment used, quality = 0.99: HA ARG 74 + HB3 ARG 74 OK 99 99 100 100 2.4-2.7 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 3 assignments used, quality = 1.00: HA ARG 74 + HB2 ARG 74 OK 100 100 100 100 2.9-3.0 3.0=100 HD2 PRO 112 - HB3 GLU 113 far 0 75 0 - 5.6-5.9 HD2 PRO 112 - HB3 GLU 81 far 0 86 0 - 7.1-9.3 Violated in 0 structures by 0.00 A. Peak 2653 from c13no.peaks (4.14, 3.19, 44.13 ppm; 4.43 A increased from 4.17 A): 1 out of 1 assignment used, quality = 0.99: HA ARG 74 + QD ARG 74 OK 99 99 100 100 2.1-4.3 4.5=98, 1265/2.1=96, 5.8/2669=27 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 2.1-3.0 3.4=100 HA PHE 50 - HG LEU 45 far 0 60 0 - 9.5-12.3 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 = 0.49: HA ARG 70 + QG ARG 74 OK 49 57 100 86 4.2-5.2 2610/4.1=42, 1188/4.8=38, 1904/6.6=26, 2687/4.8=24...(6) HA MET 83 - QG ARG 74 far 0 90 0 - 9.9-10.8 Violated in 2 structures by 0.00 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 HD2 ARG 44 - HG LEU 45 far 0 51 0 - 4.4-8.6 HD3 PRO 75 - QG ARG 74 far 0 85 0 - 4.4-5.0 HD2 ARG 44 - QG ARG 74 far 0 93 0 - 8.1-11.7 Violated in 0 structures by 0.00 A. Peak 2657 from c13no.peaks (2.32, 1.59, 27.31 ppm; 4.86 A): 0 out of 3 assignments used, quality = 0.00: HG2 GLU 41 + HG LEU 45 far 1 57 3 - 4.7-8.3 HG2 GLU 41 + QG ARG 74 far 0 99 0 - 8.7-10.6 HB2 LEU 87 + QG ARG 74 far 0 100 0 - 9.6-11.0 Violated in 19 structures by 1.65 A. Peak 2658 from c13no.peaks (2.31, 3.19, 44.13 ppm; 4.50 A): 0 out of 1 assignment used, quality = 0.00: HG2 GLU 41 + QD ARG 74 far 0 100 0 - 7.9-10.5 Violated in 20 structures by 4.44 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 - 5.1-6.5 QG ARG 66 - QD ARG 74 far 0 100 0 - 9.1-12.5 Violated in 0 structures by 0.00 A. Peak 2660 from c13no.peaks (1.80, 1.59, 27.31 ppm; 2.89 A): 1 out of 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 - 3.5-6.8 QB ARG 48 - HG LEU 45 far 0 44 0 - 4.4-6.4 QE MET 83 - QG ARG 74 far 0 63 0 - 4.8-5.4 HG LEU 84 - QG ARG 74 far 0 89 0 - 8.0-8.5 HG LEU 87 - QG ARG 74 far 0 99 0 - 8.6-10.4 HB3 GLU 41 - QG ARG 74 far 0 99 0 - 9.5-11.8 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 3 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 4 60 8 - 2.9-6.7 QB ARG 46 - QG ARG 74 far 0 100 0 - 9.7-10.8 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 HD2 ARG 44 - HB3 GLU 41 far 0 74 0 - 4.7-7.3 HD3 PRO 75 - HB3 ARG 74 far 0 73 0 - 4.7-4.9 HD2 ARG 70 - HB3 ARG 74 far 0 68 0 - 5.7-7.6 QD ARG 74 - HB3 GLU 41 far 0 91 0 - 9.2-11.4 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 7 assignments used, quality = 0.96: QD ARG 74 + HB2 ARG 74 OK 96 96 100 100 2.0-3.4 3.2=100 HA LEU 73 - HB2 ARG 74 far 0 63 0 - 4.1-4.6 HD3 PRO 75 - HB2 ARG 74 far 0 60 0 - 5.0-5.1 HD2 ARG 70 - HB2 ARG 74 far 0 81 0 - 6.1-8.3 HD3 PRO 75 - HB3 GLU 81 far 0 46 0 - 9.0-10.5 HD2 ARG 70 - HB3 GLU 81 far 0 63 0 - 9.6-13.5 HD2 ARG 44 - HB2 ARG 74 far 0 73 0 - 9.8-13.0 Violated in 0 structures by 0.00 A. Peak 2664 from c13no.peaks (1.59, 1.92, 29.25 ppm; 3.17 A): 1 out of 5 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 81 far 0 85 0 - 6.4-9.0 QB ALA 43 - HB2 ARG 74 far 0 78 0 - 6.8-8.5 QG ARG 66 - HB3 GLU 113 far 0 75 0 - 9.0-10.6 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 6 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 - 3.5-6.8 QB ALA 43 - HB3 GLU 41 far 0 68 0 - 6.1-6.9 QB ALA 43 - HB3 ARG 74 far 0 78 0 - 7.9-8.7 QG ARG 74 - HB3 GLU 41 far 0 93 0 - 9.5-11.8 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 - 7.9-9.2 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 9 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 - 4.2-4.8 HG3 PRO 112 - HB3 GLU 113 far 0 56 0 - 5.0-5.1 HG LEU 84 - HB3 GLU 81 far 0 71 0 - 6.0-8.2 HG3 PRO 112 - HB3 GLU 81 far 0 65 0 - 6.2-8.4 QE MET 83 - HB3 GLU 81 far 0 48 0 - 7.4-8.5 HG LEU 86 - HB3 GLU 81 far 0 85 0 - 7.5-11.2 HG LEU 84 - HB2 ARG 74 far 0 89 0 - 9.1-10.2 HG LEU 87 - HB2 ARG 74 far 0 99 0 - 9.6-10.9 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 = 0.87: H LEU 73 + QD ARG 74 OK 87 89 100 99 4.2-5.6 289/5.2=62, 5.8/2653=52, 7.1=46, 2703/6.2=34...(9) H ARG 78 - QD ARG 74 far 0 87 0 - 8.4-9.4 Violated in 6 structures by 0.01 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 - 7.9-8.6 Violated in 20 structures by 4.40 A. Peak 2671 from c13no.peaks (7.36, 4.13, 55.78 ppm; 5.50 A increased from 4.76 A): 1 out of 1 assignment used, quality = 0.92: H TRP 72 + HA ARG 74 OK 92 93 100 98 5.0-5.4 291/3.0=85, 234/6.4=46, 315/5.8=43, 283/6.6=31...(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 - 7.0-7.7 H LEU 84 + HB3 ARG 74 far 0 97 0 - 9.9-10.6 Violated in 20 structures by 3.56 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 - 5.5-8.0 H ARG 78 + QG ARG 74 far 0 100 0 - 8.0-8.5 H LEU 84 + QG ARG 74 far 0 83 0 - 8.8-9.5 Violated in 20 structures by 2.23 A. Peak 2674 from c13no.peaks (7.48, 1.59, 27.31 ppm; 5.12 A): 0 out of 0 assignments used, quality = 0.00: Peak 2675 from c13no.peaks (3.18, 4.00, 51.25 ppm; 3.53 A): 2 out of 3 assignments used, quality = 1.00: HD3 PRO 75 + HD2 PRO 75 OK 99 99 100 100 1.8-1.8 1.8=100 HD3 ARG 70 + HD2 PRO 75 OK 21 83 30 84 2.2-4.2 3.0/2682=38, 5.2/2687=23, 2605/313=21, 2590=16...(10) QD ARG 74 - HD2 PRO 75 far 5 97 5 - 3.5-6.0 Violated in 0 structures by 0.00 A. Peak 2676 from c13no.peaks (1.54, 4.35, 64.12 ppm; 4.44 A): 1 out of 3 assignments used, quality = 0.87: HB3 ARG 78 + HA PRO 75 OK 87 96 100 91 3.4-3.8 4.0/2714=55, 1645/1643=47, 1729/2694=33, 1009/3.6=24 HG3 ARG 70 - HA PRO 75 far 0 96 0 - 6.5-8.3 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 - 4.4-5.9 HB3 ARG 74 + HD3 PRO 75 far 0 76 0 - 4.7-4.9 HG LEU 87 + HD3 PRO 75 far 0 96 0 - 8.4-9.4 HG LEU 86 + HD3 PRO 75 far 0 92 0 - 9.1-12.6 Violated in 20 structures by 0.73 A. Peak 2678 from c13no.peaks (1.53, 3.18, 51.25 ppm; 4.30 A): 2 out of 4 assignments used, quality = 0.85: HG3 ARG 70 + HD3 PRO 75 OK 69 100 70 98 3.4-4.9 2682/1.8=72, 3.8/1188=55, 1.8/2585=43, 2604/2704=34...(9) ?HB3 LEU 73 + HD3 PRO 75 OK 52 58 100 89 3.4-3.8 997/2704=82, 213/1188=27, 1645/1641=14 HB3 ARG 78 - HD3 PRO 75 far 0 100 0 - 6.4-6.8 HB3 LEU 68 - HD3 PRO 75 far 0 90 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 2679 from c13no.peaks (1.27, 3.18, 51.25 ppm; 4.80 A): 2 out of 2 assignments used, quality = 0.98: HB2 LEU 73 + HD3 PRO 75 OK 92 95 100 97 3.6-4.2 1.8/2681=73, 4.6/2704=56, 3.8/2703=49, 7.5=26...(6) ?HB3 LEU 73 + HD3 PRO 75 OK 80 91 100 88 3.4-3.8 998/2704=39, 752/2703=33, 1905/2688=28, 239/6.9=22...(8) Violated in 0 structures by 0.00 A. Peak 2680 from c13no.peaks (0.74, 3.18, 51.25 ppm; 3.96 A): 2 out of 3 assignments used, quality = 0.99: QD1 LEU 84 + HD3 PRO 75 OK 98 100 100 99 2.4-3.2 2697/2.9=59, 2683/1.8=54, 2996/2688=53, 3026/4.8=35...(12) ?HB3 LEU 73 + HD3 PRO 75 OK 48 95 98 51 3.4-3.8 1003/2704=31, 1636/1641=12, 1932/7.9=9, 1918/7.9=6 QD1 LEU 87 - HD3 PRO 75 far 0 100 0 - 6.3-6.7 Violated in 0 structures by 0.00 A. Peak 2681 from c13no.peaks (0.93, 3.18, 51.25 ppm; 5.08 A): 1 out of 2 assignments used, quality = 0.98: ?HB3 LEU 73 + HD3 PRO 75 OK 98 100 100 98 3.4-3.8 999/2704=86, 753/2703=39, 1904/2688=27, 1933/2680=25...(10) QG1 VAL 88 - HD3 PRO 75 far 0 68 0 - 9.2-10.3 Violated in 0 structures by 0.00 A. Peak 2682 from c13no.peaks (1.53, 4.00, 51.25 ppm; 4.52 A increased from 4.25 A): 1 out of 3 assignments used, quality = 0.95: HG3 ARG 70 + HD2 PRO 75 OK 95 100 95 100 3.1-4.7 2594=98, 3.8/2687=56, 2678/1.8=47, 2604/313=43...(10) HB3 ARG 78 - HD2 PRO 75 far 0 100 0 - 7.3-7.7 Violated in 2 structures by 0.01 A. Peak 2683 from c13no.peaks (0.75, 4.00, 51.25 ppm; 4.67 A increased from 4.15 A): 1 out of 3 assignments used, quality = 0.93: QD1 LEU 84 + HD2 PRO 75 OK 93 93 100 100 3.9-4.6 2697/2.9=77, 2996/2687=60, 2680/1.8=60, 2695/3.6=49...(10) QD1 LEU 87 - HD2 PRO 75 far 0 93 0 - 7.8-8.2 Violated in 0 structures by 0.00 A. Peak 2684 from c13no.peaks (1.82, 4.00, 51.25 ppm; 4.07 A increased from 3.83 A): 1 out of 2 assignments used, quality = 0.63: HB3 ARG 74 + HD2 PRO 75 OK 63 76 93 90 3.7-4.2 4.5=74, 4.0/313=55, 7.7/310=14 HG LEU 84 - HD2 PRO 75 far 0 100 0 - 5.7-7.3 Violated in 3 structures by 0.02 A. Peak 2685 from c13no.peaks (2.00, 4.00, 51.25 ppm; 3.60 A): 1 out of 5 assignments used, quality = 0.98: QG PRO 75 + HD2 PRO 75 OK 98 98 100 100 2.2-2.2 2.2=100 QB ARG 70 - HD2 PRO 75 far 4 89 5 - 2.4-4.9 QB GLU 76 - HD2 PRO 75 far 0 100 0 - 5.2-5.7 QB GLN 82 - HD2 PRO 75 far 0 100 0 - 8.6-9.3 HB2 GLU 81 - HD2 PRO 75 far 0 87 0 - 9.8-11.5 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 2 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 - 7.7-9.6 Violated in 0 structures by 0.00 A. Peak 2687 from c13no.peaks (3.62, 4.00, 51.25 ppm; 4.45 A increased from 4.19 A): 1 out of 1 assignment used, quality = 1.00: HA ARG 70 + HD2 PRO 75 OK 100 100 100 100 3.1-4.3 1188/1.8=91, 314/313=66, 3.8/2682=53, 2996/2683=52...(11) 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 = 0.98: HA ARG 70 + HD3 PRO 75 OK 98 99 100 100 2.2-3.2 1188=92, 2687/1.8=67, 314/2704=49, 2996/2680=40...(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 - 5.6-6.5 HB3 SER 79 - HD3 PRO 75 far 0 100 0 - 7.8-8.9 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 - 5.2-6.2 QB ARG 66 + HA PRO 75 far 0 99 0 - 9.1-10.1 Violated in 20 structures by 2.15 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: HB3 ARG 74 + HA PRO 75 far 0 99 0 - 5.0-5.5 HG LEU 84 + HA PRO 75 far 0 95 0 - 5.9-8.6 HG LEU 86 + HA PRO 75 far 0 100 0 - 8.9-12.0 HG LEU 87 + HA PRO 75 far 0 100 0 - 9.7-10.6 Violated in 20 structures by 1.67 A. Peak 2694 from c13no.peaks (0.90, 4.35, 64.12 ppm; 4.45 A increased from 3.96 A): 1 out of 4 assignments used, quality = 0.89: QG2 VAL 77 + HA PRO 75 OK 89 95 100 94 3.6-4.5 1007/3.6=59, 1738/2714=58, 1729/2676=34, 1737/6.9=25...(7) QG1 VAL 77 - HA PRO 75 far 0 100 0 - 5.6-6.5 QD2 LEU 86 - HA PRO 75 far 0 98 0 - 8.1-10.0 Violated in 5 structures by 0.01 A. Peak 2695 from c13no.peaks (0.75, 4.35, 64.12 ppm; 5.31 A increased from 4.48 A): 1 out of 3 assignments used, quality = 0.98: QD1 LEU 84 + HA PRO 75 OK 98 98 100 100 4.6-5.2 2697/2.2=97, 2683/3.6=72, 1636/1643=58, 2680/3.6=55...(8) ?HB3 LEU 73 - HA PRO 75 far 7 96 8 - 5.3-5.8 QD1 LEU 87 - HA PRO 75 far 0 98 0 - 7.0-7.5 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 = 0.63: HB2 LYS 80 + QB PRO 75 OK 63 100 88 72 2.9-3.7 2860/2697=31, 289/2879=30, 2864/2873=26, 2868/2874=21 QB ARG 66 - QB PRO 75 far 0 99 0 - 6.7-7.8 Violated in 2 structures by 0.01 A. Peak 2697 from c13no.peaks (0.75, 2.09, 32.40 ppm; 4.03 A): 1 out of 3 assignments used, quality = 0.94: QD1 LEU 84 + QB PRO 75 OK 94 98 100 96 3.2-4.0 2683/2.9=49, 2860/2696=42, 2695/2.2=42, 2680/2.9=42...(9) QD1 LEU 87 - QB PRO 75 far 0 98 0 - 6.1-6.8 Violated in 1 structures by 0.00 A. Peak 2698 from c13no.peaks (4.35, 1.99, 27.63 ppm; 4.41 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 75 + QG PRO 75 OK 100 100 100 100 3.5-3.5 3.5=100 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 PRO 112 - HG LEU 93 poor 16 73 23 - 3.7-7.7 HA PHE 92 - HG LEU 93 far 0 94 0 - 5.4-7.4 HB3 SER 79 - QG PRO 75 far 0 100 0 - 5.8-6.8 HA GLN 105 - HG LEU 93 far 0 58 0 - 5.8-8.2 HA GLN 71 - QG PRO 75 far 0 76 0 - 6.3-7.2 HB3 SER 111 - HG LEU 93 far 0 95 0 - 7.6-10.6 HA ILE 100 - HG LEU 93 far 0 94 0 - 8.5-10.7 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 0 71 0 - 5.1-7.0 QD ARG 74 - QB PRO 75 far 0 99 0 - 6.1-7.6 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 far 12 83 15 - 3.5-5.2 QD ARG 74 - QG PRO 75 far 0 97 0 - 5.0-7.1 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 = 0.97: H LEU 73 + HD3 PRO 75 OK 97 100 98 100 4.8-5.4 290/2704=82, 319/1188=68, 3.8/2681=65, 3.8/2679=37...(10) Violated in 5 structures by 0.01 A. Peak 2704 from c13no.peaks (8.35, 3.18, 51.25 ppm; 4.10 A): 1 out of 1 assignment used, quality = 1.00: H ARG 74 + HD3 PRO 75 OK 100 100 100 100 2.6-2.9 313/1.8=89, 994=68, 314/1188=50, 290/2703=37...(15) 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 4.9-5.0 5.6=88, 2719/2.2=86, 310/1.8=86, 1010/6.9=41...(9) Violated in 0 structures by 0.00 A. Peak 2706 from c13no.peaks (8.35, 4.00, 51.25 ppm; 4.10 A): 1 out of 1 assignment used, quality = 1.00: H ARG 74 + HD2 PRO 75 OK 100 100 100 100 3.2-3.5 313=100, 994/1.8=89, 4.0/2684=49, 314/2687=45...(14) Violated in 0 structures by 0.00 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 - 5.7-6.3 Violated in 20 structures by 1.32 A. Peak 2714 from c13no.peaks (8.05, 4.35, 64.12 ppm; 4.14 A): 1 out of 2 assignments used, quality = 0.78: H ARG 78 + HA PRO 75 OK 78 83 100 94 3.0-3.2 1738/2694=47, 296/3.6=46, 4.0/2676=45, 300/5.3=25...(8) H LEU 84 - HA PRO 75 far 0 100 0 - 6.0-6.8 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 2.5-2.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 2718 from c13no.peaks (8.14, 1.99, 27.63 ppm; 4.65 A increased from 3.72 A): 1 out of 2 assignments used, quality = 0.97: H LEU 93 + HG LEU 93 OK 97 97 100 100 2.4-4.6 767/2.1=92, 3300/2.1=84, 765/3.0=82, 3.0/389=77...(18) H LEU 62 - HG LEU 93 far 0 85 0 - 9.6-12.7 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 4.5-4.6 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): 1 out of 6 assignments used, quality = 0.99: QD1 ILE 100 + HG13 ILE 100 OK 99 99 100 100 2.1-2.1 2.1=100 QD2 LEU 122 - HG13 ILE 100 far 2 85 3 - 2.7-3.9 QG2 ILE 100 - HG13 ILE 100 far 0 95 0 - 3.0-3.2 QD1 LEU 122 - HG13 ILE 100 far 0 87 0 - 3.8-5.1 QQG VAL 104 - HG13 ILE 100 far 0 92 0 - 5.7-6.1 QD2 LEU 118 - HG13 ILE 100 far 0 63 0 - 9.4-10.1 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 2 assignments used, quality = 1.00: HG12 ILE 100 + QD1 ILE 100 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 122 - QD1 ILE 100 far 0 99 0 - 4.3-4.6 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: QD1 LEU 65 + QD1 ILE 100 far 0 98 0 - 8.7-10.1 QD2 LEU 89 + QD1 ILE 100 far 0 71 0 - 9.1-9.9 Violated in 20 structures by 6.07 A. Peak 2725 from c13no.peaks (2.06, 0.88, 12.75 ppm; 3.24 A): 0 out of 7 assignments used, quality = 0.00: QB GLU 99 + QD1 ILE 100 far 0 85 0 - 4.1-4.7 HB3 PRO 58 + QD1 ILE 100 far 0 97 0 - 5.1-6.4 QG PRO 126 + QD1 ILE 100 far 0 100 0 - 5.7-11.7 HG3 GLN 101 + QD1 ILE 100 far 0 96 0 - 6.3-7.1 HB2 GLN 101 + QD1 ILE 100 far 0 99 0 - 6.6-6.8 HB2 GLU 125 + QD1 ILE 100 far 0 99 0 - 6.7-11.0 QB GLN 105 + QD1 ILE 100 far 0 57 0 - 7.9-8.2 Violated in 20 structures by 1.05 A. Peak 2726 from c13no.peaks (2.29, 0.88, 12.75 ppm; 3.82 A increased from 3.39 A): 2 out of 5 assignments used, quality = 0.98: HG2 PRO 97 + QD1 ILE 100 OK 97 97 100 100 3.7-3.8 3386/2.1=63, 2.3/2728=58, 1748/3472=39, ~3375=35...(22) HB VAL 119 + QD1 ILE 100 OK 35 73 60 80 3.0-5.0 3.0/2730=47, ~1610=35, ~3953=34, ~3946=10 QG GLU 125 - QD1 ILE 100 far 0 97 0 - 5.3-10.5 HB2 PRO 126 - QD1 ILE 100 far 0 87 0 - 6.3-14.2 QB GLN 107 - QD1 ILE 100 far 0 100 0 - 7.5-8.9 Violated in 0 structures by 0.00 A. Peak 2727 from c13no.peaks (2.59, 0.88, 12.75 ppm; 5.50 A increased from 4.48 A): 1 out of 1 assignment used, quality = 0.97: HB2 PRO 97 + QD1 ILE 100 OK 97 97 100 100 5.3-5.4 3.0/2728=89, 3395/2.1=89, 3393/3.2=83, 246/3488=75...(19) Violated in 0 structures by 0.00 A. Peak 2728 from c13no.peaks (3.24, 0.88, 12.75 ppm; 4.23 A increased from 3.39 A): 1 out of 3 assignments used, quality = 1.00: HD3 PRO 97 + QD1 ILE 100 OK 100 100 100 100 3.6-4.2 1614/3.0=66, 3378/3.2=59, 2.3/2726=58, 3327/3472=57...(21) QD ARG 103 - QD1 ILE 100 far 2 99 3 - 4.1-5.5 QD ARG 124 - QD1 ILE 100 far 0 89 0 - 7.2-9.2 Violated in 2 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 1 assignment used, quality = 0.90: QD ARG 123 + QD1 ILE 100 OK 90 100 100 90 2.9-4.1 4026=53, 4.2/3484=40, 4040/3485=34, 2.2/4039=27...(6) Violated in 2 structures by 0.00 A. Peak 2730 from c13no.peaks (3.50, 0.88, 12.75 ppm; 4.44 A): 1 out of 1 assignment used, quality = 0.82: HA VAL 119 + QD1 ILE 100 OK 82 92 100 89 2.3-3.4 3948/3472=39, ~3953=37, ~1610=34, 3946/3.0=31...(6) Violated in 0 structures by 0.00 A. Peak 2731 from c13no.peaks (3.82, 0.88, 12.75 ppm; 3.64 A): 0 out of 8 assignments used, quality = 0.00: HD2 PRO 97 + QD1 ILE 100 far 0 100 0 - 4.4-5.1 HA GLU 54 + QD1 ILE 100 far 0 92 0 - 5.6-6.7 HA VAL 104 + QD1 ILE 100 far 0 85 0 - 6.0-6.6 HD2 PRO 126 + QD1 ILE 100 far 0 99 0 - 6.8-11.4 HD3 PRO 58 + QD1 ILE 100 far 0 100 0 - 7.0-8.2 HD3 PRO 98 + QD1 ILE 100 far 0 85 0 - 8.0-8.1 QA GLY 128 + QD1 ILE 100 far 0 78 0 - 8.1-14.8 HA2 GLY 94 + QD1 ILE 100 far 0 63 0 - 10.0-10.3 Violated in 20 structures by 0.94 A. Peak 2732 from c13no.peaks (4.02, 0.88, 12.75 ppm; 3.49 A): 1 out of 2 assignments used, quality = 0.99: HA ILE 100 + QD1 ILE 100 OK 99 99 100 100 2.2-2.5 424/2.1=60, 4.2=60, 1617/3.0=58, 3482/2.1=56...(17) HA PHE 92 - QD1 ILE 100 far 0 68 0 - 8.5-9.9 Violated in 0 structures by 0.00 A. Peak 2734 from c13no.peaks (4.02, 1.17, 28.28 ppm; 3.81 A): 1 out of 1 assignment used, quality = 0.93: HA ILE 100 + HG13 ILE 100 OK 93 93 100 100 2.4-2.7 424=93, 2732/2.1=76, 3482/1.8=72, 1617/3.2=65...(18) Violated in 0 structures by 0.00 A. Peak 2736 from c13no.peaks (9.83, 4.19, 58.83 ppm; 3.86 A): 1 out of 1 assignment used, quality = 1.00: H GLU 76 + HA GLU 76 OK 100 100 100 100 2.9-2.9 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 1.9-4.2 1005=97, 1010/2.5=92, 1011/1.8=80, 294/5.3=51...(10) 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 2.2-2.7 3.4=100 Violated in 0 structures by 0.00 A. Peak 2740 from c13no.peaks (2.28, 2.28, 36.37 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 76 + HG3 GLU 76 OK 100 100 - 100 QG GLU 125 + QG GLU 125 OK 62 62 - 100 Peak 2741 from c13no.peaks (9.83, 2.28, 36.37 ppm; 4.65 A): 1 out of 1 assignment used, quality = 1.00: H GLU 76 + HG3 GLU 76 OK 100 100 100 100 1.9-4.6 1011=99, 1010/2.5=93, 1005/1.8=85, 294/2755=61...(10) 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 = 0.97: HG3 GLU 76 + HA GLU 76 OK 97 100 98 100 2.7-3.9 3.9=100 Violated in 1 structures by 0.01 A. Peak 2744 from c13no.peaks (2.39, 4.19, 58.83 ppm; 3.93 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 3.4-3.7 3.9=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 2.2-2.4 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 2.3-2.5 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 5 assignments used, quality = 0.97: HA GLU 76 + HG3 GLU 76 OK 97 100 98 100 2.7-3.9 3.9=100 HA3 GLY 57 - QG GLU 125 far 0 76 0 - 4.2-15.2 HA LEU 118 - QG GLU 125 far 0 81 0 - 7.0-13.9 HA GLU 60 - QG GLU 125 far 0 50 0 - 8.8-19.9 HA ARG 103 - QG GLU 125 far 0 71 0 - 8.9-17.5 Violated in 5 structures by 0.02 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 3.4-3.7 3.9=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 3 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 58 - QG GLU 125 far 0 83 0 - 6.7-15.8 HG2 GLU 60 - QG GLU 125 far 0 74 0 - 9.9-20.9 Violated in 0 structures by 0.00 A. Peak 2750 from c13no.peaks (2.29, 2.39, 36.37 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: HG3 GLU 76 + HG2 GLU 76 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2753 from c13no.peaks (0.89, 2.28, 36.37 ppm; 3.58 A): 2 out of 9 assignments used, quality = 0.75: QG1 VAL 77 + HG3 GLU 76 OK 56 93 68 89 2.0-4.8 2779/1.8=60, 4.0/2755=30, 2770/1011=20, 3146/2.5=19...(7) QG2 VAL 77 + HG3 GLU 76 OK 43 100 48 91 2.4-5.4 ~2779=40, 1737/2755=36, 1741/1011=30, 2754/1.8=29...(9) QD2 LEU 122 - QG GLU 125 far 2 60 3 - 3.7-9.6 QD1 ILE 100 - QG GLU 125 far 0 78 0 - 5.3-10.5 QD1 LEU 122 - QG GLU 125 far 0 62 0 - 5.5-11.5 QG2 ILE 100 - QG GLU 125 far 0 76 0 - 7.2-12.5 QQG VAL 104 - QG GLU 125 far 0 68 0 - 9.0-14.0 QD2 LEU 118 - QG GLU 125 far 0 50 0 - 9.0-14.4 Violated in 7 structures by 0.01 A. Peak 2754 from c13no.peaks (0.89, 2.39, 36.37 ppm; 3.77 A increased from 3.55 A): 2 out of 3 assignments used, quality = 0.97: QG1 VAL 77 + HG2 GLU 76 OK 90 93 100 97 2.0-3.8 2779=73, 2753/1.8=45, 2763/5.3=27, 4.0/1023=27...(8) QG2 VAL 77 + HG2 GLU 76 OK 70 100 73 96 2.5-4.1 2.1/2779=57, 2753/1.8=34, 1741/1005=34, 1737/5.3=33...(9) Violated in 0 structures by 0.00 A. Peak 2755 from c13no.peaks (7.78, 2.28, 36.37 ppm; 4.74 A): 1 out of 4 assignments used, quality = 1.00: H VAL 77 + HG3 GLU 76 OK 100 100 100 100 2.2-4.4 1015/1.8=90, 1017/2.5=89, 5.3=73, 294/1011=65...(8) H ARG 123 - QG GLU 125 far 5 62 8 - 4.3-9.4 H ALA 61 - QG GLU 125 far 0 81 0 - 8.4-19.0 H ALA 117 - QG GLU 125 far 0 54 0 - 8.9-15.6 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 2.7-3.6 4.0=100 Violated in 0 structures by 0.00 A. Peak 2757 from c13no.peaks (7.79, 4.19, 58.83 ppm; 4.06 A): 1 out of 1 assignment used, quality = 0.97: H VAL 77 + HA GLU 76 OK 97 97 100 100 3.4-3.5 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 1 assignment used, quality = 1.00: H ARG 78 + HB VAL 77 OK 100 100 100 100 3.7-3.9 1024=98, 1027/2.1=82, 295/2774=59, 4.9/2792=24...(11) Violated in 0 structures by 0.00 A. Peak 2760 from c13no.peaks (6.92, 0.90, 21.81 ppm; 5.29 A increased from 4.98 A): 1 out of 5 assignments used, quality = 1.00: QD PHE 92 + QG1 VAL 88 OK 100 100 100 100 3.8-5.1 147/2262=89, 4.5/1169=61, 186/886=47, 3200/6.5=42...(9) HZ PHE 92 - QG1 VAL 88 far 0 62 0 - 6.6-8.1 HE22 GLN 59 - QG1 VAL 88 far 0 99 0 - 8.2-9.0 H PHE 50 - QG1 VAL 88 far 0 70 0 - 8.2-10.0 H LEU 96 - QG1 VAL 88 far 0 91 0 - 8.6-10.0 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 - 5.0-6.3 Violated in 20 structures by 1.07 A. Peak 2762 from c13no.peaks (7.37, 0.90, 21.81 ppm; 4.78 A increased from 4.50 A): 1 out of 4 assignments used, quality = 0.99: QE PHE 47 + QG1 VAL 88 OK 99 99 100 100 3.3-4.6 316/2.1=92, 95/3.2=77, ~294=65, 315/2364=55...(16) H GLU 67 - QG1 VAL 88 far 0 93 0 - 5.8-6.7 HH2 TRP 72 - QG1 VAL 88 far 0 73 0 - 8.4-9.2 H TRP 72 - QG1 VAL 88 far 0 62 0 - 9.6-10.1 Violated in 0 structures by 0.00 A. Peak 2763 from c13no.peaks (7.79, 0.90, 21.81 ppm; 3.98 A increased from 3.75 A): 1 out of 3 assignments used, quality = 0.97: H VAL 77 + QG1 VAL 77 OK 97 97 100 100 2.6-3.9 4.0=98, 1737/2.1=89, 3.0/672=77, 2774/2.1=74...(11) H GLY 94 - QG1 VAL 88 far 0 88 0 - 6.6-7.7 H ALA 61 - QG1 VAL 88 far 0 100 0 - 7.1-8.3 Violated in 0 structures by 0.00 A. Peak 2764 from c13no.peaks (8.04, 0.90, 21.81 ppm; 4.19 A increased from 3.95 A): 1 out of 3 assignments used, quality = 0.87: H ARG 78 + QG1 VAL 77 OK 87 87 100 100 3.9-4.1 4.0=100 H LEU 84 - QG1 VAL 88 far 0 100 0 - 5.5-7.0 H CYS 49 - QG1 VAL 88 far 0 88 0 - 9.1-11.0 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 4 assignments used, quality = 0.70: H LEU 89 + QG1 VAL 88 OK 70 70 100 100 1.9-3.7 4.3=79, 3163/2.1=65, 3159/2.1=62, 365/3.9=46...(16) H LEU 68 - QG1 VAL 88 far 0 82 0 - 6.2-7.7 H ALA 116 - QG1 VAL 88 far 0 65 0 - 6.4-7.0 H SER 79 - QG1 VAL 77 far 0 99 0 - 6.4-7.4 Violated in 0 structures by 0.00 A. Peak 2766 from c13no.peaks (8.53, 0.88, 20.20 ppm; 5.50 A increased from 5.44 A): 1 out of 1 assignment used, quality = 0.99: H SER 79 + QG2 VAL 77 OK 99 99 100 100 5.1-5.6 1036=94, 1035/1729=87, 4.6/1027=80, 5.3/1730=70...(11) Violated in 10 structures by 0.01 A. Peak 2767 from c13no.peaks (8.66, 0.90, 21.81 ppm; 4.52 A increased from 4.01 A): 1 out of 1 assignment used, quality = 0.97: H ARG 66 + QG1 VAL 88 OK 97 97 100 100 3.4-4.5 945=87, 944/2.1=85, 941/2426=72, 3.0/2430=63...(12) Violated in 2 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 1 assignment used, quality = 0.97: H VAL 88 + QG1 VAL 88 OK 97 97 100 100 2.6-3.8 3.9=100 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 1 assignment used, quality = 1.00: H PHE 92 + QG1 VAL 88 OK 100 100 100 100 3.2-4.4 1169=99, 1172/2262=62, 1165/2.1=62, 413/1159=57...(13) Violated in 0 structures by 0.00 A. Peak 2770 from c13no.peaks (9.83, 0.90, 21.81 ppm; 5.50 A increased from 4.82 A): 1 out of 1 assignment used, quality = 0.70: H GLU 76 + QG1 VAL 77 OK 70 100 70 100 4.3-5.8 1741/2.1=97, 294/4.0=89, 296/4.0=79, 1005/2779=75...(10) Violated in 7 structures by 0.08 A. Peak 2771 from c13no.peaks (7.02, 4.42, 62.23 ppm; 4.47 A): 0 out of 0 assignments used, quality = 0.00: Peak 2772 from c13no.peaks (7.79, 4.42, 62.23 ppm; 3.99 A): 1 out of 1 assignment used, quality = 0.97: H VAL 77 + HA VAL 77 OK 97 97 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2773 from c13no.peaks (8.04, 4.42, 62.23 ppm; 4.11 A): 1 out of 1 assignment used, quality = 0.87: H ARG 78 + HA VAL 77 OK 87 87 100 100 3.5-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 2774 from c13no.peaks (7.79, 2.19, 34.56 ppm; 3.82 A): 1 out of 1 assignment used, quality = 0.97: H VAL 77 + HB VAL 77 OK 97 97 100 100 2.6-3.7 3.9=90, 1737/2.1=85, 2763/2.1=65, 295/2759=56...(13) Violated in 0 structures by 0.00 A. Peak 2775 from c13no.peaks (1.78, 2.19, 34.56 ppm; 3.66 A): 0 out of 3 assignments used, quality = 0.00: HG2 ARG 78 + HB VAL 77 far 2 90 3 - 3.7-4.6 QE MET 83 + HB VAL 77 far 0 97 0 - 6.0-7.2 HB3 ARG 74 + HB VAL 77 far 0 95 0 - 7.7-10.2 Violated in 20 structures by 0.65 A. Peak 2776 from c13no.peaks (1.52, 2.19, 34.56 ppm; 4.22 A): 0 out of 1 assignment used, quality = 0.00: HB3 ARG 78 + HB VAL 77 far 0 100 0 - 5.3-5.8 Violated in 20 structures by 1.39 A. Peak 2777 from c13no.peaks (2.35, 0.88, 20.20 ppm; 3.64 A): 0 out of 0 assignments used, quality = 0.00: Peak 2778 from c13no.peaks (2.21, 0.90, 21.81 ppm; 2.75 A): 1 out of 6 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 - 4.9-6.3 HB2 MET 83 - QG1 VAL 88 far 0 98 0 - 7.2-9.5 HG3 GLU 81 - QG1 VAL 88 far 0 98 0 - 7.2-9.4 HB2 MET 83 - QG1 VAL 77 far 0 99 0 - 8.3-9.5 HG3 PRO 58 - QG1 VAL 88 far 0 88 0 - 8.9-9.9 Violated in 0 structures by 0.00 A. Peak 2779 from c13no.peaks (2.37, 0.90, 21.81 ppm; 3.88 A increased from 3.10 A): 1 out of 6 assignments used, quality = 0.82: HG2 GLU 76 + QG1 VAL 77 OK 82 85 100 96 2.0-3.8 2754=45, 1.8/2753=43, 1015/4.0=40, 2754/2.1=27...(9) HG2 GLU 85 - QG1 VAL 88 far 0 77 0 - 4.8-6.9 HB2 PRO 58 - QG1 VAL 88 far 0 70 0 - 7.2-8.3 HG2 GLU 67 - QG1 VAL 88 far 0 99 0 - 7.6-9.0 HG2 GLU 114 - QG1 VAL 88 far 0 77 0 - 8.6-9.3 HG3 GLU 60 - QG1 VAL 88 far 0 93 0 - 9.4-11.3 Violated in 0 structures by 0.00 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 2.8-3.9 2946/1.8=94, ~2953=68, 1022/4.0=52, ~1645=44...(6) Violated in 0 structures by 0.00 A. Peak 2781 from c13no.peaks (2.76, 1.53, 32.61 ppm; 5.33 A): 1 out of 1 assignment used, quality = 0.97: HD3 ARG 78 + HB3 ARG 78 OK 97 97 100 100 2.8-3.5 3.5=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 0 assignments used, quality = 0.00: Peak 2784 from c13no.peaks (3.06, 1.53, 32.61 ppm; 5.43 A): 1 out of 2 assignments used, quality = 1.00: HD2 ARG 78 + HB3 ARG 78 OK 100 100 100 100 2.3-2.7 3.5=100 HE2 LYS 80 - HB3 ARG 78 far 0 78 0 - 7.0-8.4 Violated in 0 structures by 0.00 A. Peak 2785 from c13no.peaks (4.64, 1.53, 32.61 ppm; 5.24 A): 1 out of 1 assignment used, quality = 0.99: HA ARG 78 + HB3 ARG 78 OK 99 99 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2786 from c13no.peaks (0.89, 1.48, 30.22 ppm; 4.26 A): 2 out of 4 assignments used, quality = 0.98: QG2 VAL 77 + HG3 ARG 78 OK 97 97 100 100 1.9-2.6 1730/1.8=93, 1729/3.0=72, 2808/3.0=58, 2802/3.0=52...(10) QG1 VAL 77 + HG3 ARG 78 OK 27 99 28 100 4.3-4.8 ~1730=64, ~2817=55, 4.0/2831=45, 2.1/2792=45...(12) QD2 LEU 86 - HG3 ARG 78 far 0 99 0 - 6.9-9.1 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 2.4-3.3 4.2=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 2.3-3.3 4.2=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 1 assignment used, quality = 0.00: HA HIS 51 + HB3 GLU 53 far 0 58 0 - 8.2-8.5 Violated in 20 structures by 3.87 A. Peak 2791 from c13no.peaks (1.78, 1.48, 30.22 ppm; 3.37 A): 1 out of 4 assignments used, quality = 0.90: HG2 ARG 78 + HG3 ARG 78 OK 90 90 100 100 1.8-1.8 1.8=100 QE MET 83 - HG3 ARG 78 far 0 97 0 - 4.1-5.7 HB3 ARG 74 - HG3 ARG 78 far 0 95 0 - 8.8-11.1 HG LEU 86 - HG3 ARG 78 far 0 81 0 - 8.9-10.8 Violated in 0 structures by 0.00 A. Peak 2792 from c13no.peaks (2.19, 1.48, 30.22 ppm; 5.50 A increased from 5.30 A): 1 out of 1 assignment used, quality = 1.00: HB VAL 77 + HG3 ARG 78 OK 100 100 100 100 3.2-5.5 ~1730=90, ~2817=82, 2.1/2786=76, 1024/2831=70...(12) Violated in 7 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 2.3-3.0 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 - 9.3-10.9 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 2.3-3.0 3.0=100 QE MET 83 - HD3 ARG 78 far 0 97 0 - 4.0-5.7 HG LEU 86 - HD3 ARG 78 far 0 81 0 - 7.0-8.5 HB2 LEU 86 - HD3 ARG 78 far 0 83 0 - 8.4-9.2 QB LEU 84 - HD3 ARG 78 far 0 60 0 - 9.1-9.9 HG LEU 87 - HD3 ARG 78 far 0 73 0 - 9.9-11.6 HB3 ARG 74 - HD3 ARG 78 far 0 95 0 - 10.0-12.0 Violated in 0 structures by 0.00 A. Peak 2798 from c13no.peaks (1.71, 2.77, 43.48 ppm; 3.91 A): 1 out of 2 assignments used, quality = 1.00: HB2 ARG 78 + HD3 ARG 78 OK 100 100 100 100 2.3-2.9 3.5=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 2.3-3.0 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 2.8-3.5 3.5=100 Violated in 0 structures by 0.00 A. Peak 2801 from c13no.peaks (0.68, 2.77, 43.48 ppm; 5.24 A increased from 4.41 A): 1 out of 2 assignments used, quality = 0.92: QD1 LEU 86 + HD3 ARG 78 OK 92 98 100 94 4.5-5.1 2809/1.8=85, 3062/2812=57 Violated in 0 structures by 0.00 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 3.8-4.7 1730/3.0=87, 2808/1.8=87, 1729/3.5=76, 2786/3.0=59...(10) QD2 LEU 86 - HD3 ARG 78 far 0 99 0 - 4.9-6.9 QG1 VAL 77 - HD3 ARG 78 far 0 99 0 - 6.1-7.3 Violated in 2 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 = 0.97: HG3 MET 83 + HD2 ARG 78 OK 95 99 100 96 3.2-3.8 2953/3.5=64, 3.3/1642=63, 3056/2809=47, 2981/1067=43 QB GLU 67 + HD2 ARG 66 OK 31 46 68 100 2.5-5.8 2235/2.5=81, ~2456=44, ~953=44, ~2459=42...(10) QB GLU 67 - HD3 ARG 66 far 8 48 18 - 2.9-6.4 QB GLU 85 - HD2 ARG 66 far 0 48 0 - 6.0-9.6 QB GLU 85 - HD3 ARG 66 far 0 50 0 - 6.2-9.2 HB2 LEU 68 - HD2 ARG 66 far 0 51 0 - 6.7-10.8 HB2 LEU 68 - HD3 ARG 66 far 0 53 0 - 6.8-11.1 HB3 GLN 64 - HD2 ARG 66 far 0 68 0 - 7.1-9.5 QB GLN 71 - HD3 ARG 66 far 0 70 0 - 7.9-11.4 HB3 GLN 64 - HD3 ARG 66 far 0 70 0 - 8.0-9.2 QB GLN 71 - HD2 ARG 66 far 0 68 0 - 8.1-10.8 QB GLU 85 - HD2 ARG 78 far 0 81 0 - 8.6-9.9 HB2 GLU 60 - HD3 ARG 66 far 0 55 0 - 9.8-12.4 HB2 GLU 60 - HD2 ARG 66 far 0 53 0 - 9.9-12.5 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 11 assignments used, quality = 0.90: HG2 ARG 78 + HD2 ARG 78 OK 90 90 100 100 2.4-3.0 3.0=100 QE MET 83 - HD2 ARG 78 far 10 97 10 - 3.4-4.5 QB LEU 84 - HD2 ARG 66 far 0 34 0 - 4.1-6.6 QB LEU 84 - HD3 ARG 66 far 0 35 0 - 4.3-5.8 HG LEU 86 - HD2 ARG 78 far 0 81 0 - 6.5-8.2 HB2 LEU 86 - HD2 ARG 78 far 0 83 0 - 7.7-8.7 QE MET 83 - HD2 ARG 66 far 0 62 0 - 8.6-10.8 QE MET 83 - HD3 ARG 66 far 0 65 0 - 8.6-10.5 QB LEU 84 - HD2 ARG 78 far 0 60 0 - 8.7-9.1 HB3 ARG 74 - HD2 ARG 78 far 0 95 0 - 9.2-10.9 HG LEU 87 - HD2 ARG 78 far 0 73 0 - 9.3-10.5 Violated in 0 structures by 0.00 A. Peak 2805 from c13no.peaks (1.48, 3.06, 43.48 ppm; 3.80 A): 1 out of 7 assignments used, quality = 1.00: HG3 ARG 78 + HD2 ARG 78 OK 100 100 100 100 2.5-3.0 3.0=100 HB3 LYS 80 - HD2 ARG 66 far 0 51 0 - 4.7-7.9 HB3 LYS 80 - HD3 ARG 66 far 0 53 0 - 4.7-7.9 HB3 LYS 80 - HD2 ARG 78 far 0 85 0 - 9.3-10.2 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 10 assignments used, quality = 1.00: HB3 ARG 78 + HD2 ARG 78 OK 100 100 100 100 2.3-2.7 3.5=100 QB ALA 63 - HD2 ARG 66 poor 14 54 45 59 3.1-5.5 ~2421=31, 2.1/2422=18, ~2418=15, 8.0/940=9 QB ALA 63 - HD3 ARG 66 far 8 57 15 - 3.5-5.1 HG3 ARG 70 - HD3 ARG 66 far 0 70 0 - 5.0-8.8 HG3 ARG 70 - HD2 ARG 66 far 0 67 0 - 5.3-8.3 HB3 LEU 68 - HD2 ARG 66 far 0 54 0 - 6.6-10.0 HB3 LEU 68 - HD3 ARG 66 far 0 57 0 - 8.0-10.1 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 4 assignments used, quality = 1.00: HB2 ARG 78 + HD2 ARG 78 OK 100 100 100 100 2.2-3.0 3.5=100 QB GLN 91 - HD3 ARG 66 far 0 50 0 - 9.0-10.8 QB GLN 91 - HD2 ARG 66 far 0 48 0 - 9.7-11.1 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 10 assignments used, quality = 0.97: QG2 VAL 77 + HD2 ARG 78 OK 97 97 100 100 3.5-4.2 1730/3.0=80, 2802/1.8=70, 1729/3.5=68, 1027/1020=53...(11) QG1 VAL 88 - HD3 ARG 66 far 0 65 0 - 4.6-6.7 QD2 LEU 86 - HD2 ARG 78 far 0 99 0 - 5.1-7.1 QG1 VAL 88 - HD2 ARG 66 far 0 62 0 - 5.4-7.1 QG1 VAL 77 - HD2 ARG 78 far 0 99 0 - 6.1-6.9 QD2 LEU 86 - HD3 ARG 66 far 0 69 0 - 9.3-12.3 QD2 LEU 86 - HD2 ARG 66 far 0 66 0 - 9.5-13.3 Violated in 0 structures by 0.00 A. Peak 2809 from c13no.peaks (0.68, 3.06, 43.48 ppm; 5.07 A increased from 4.50 A): 1 out of 5 assignments used, quality = 0.93: QD1 LEU 86 + HD2 ARG 78 OK 93 98 100 95 4.0-4.8 2801/1.8=77, 3060=67, 3056/2803=37 QD1 LEU 86 - HD2 ARG 66 far 0 64 0 - 10.0-13.5 Violated in 0 structures by 0.00 A. Peak 2810 from c13no.peaks (4.74, 2.77, 43.48 ppm; 4.25 A): 0 out of 0 assignments used, quality = 0.00: Peak 2812 from c13no.peaks (3.68, 2.77, 43.48 ppm; 5.50 A increased from 5.28 A): 1 out of 1 assignment used, quality = 0.75: HA MET 83 + HD3 ARG 78 OK 75 89 100 84 4.6-5.6 3062/2801=66, ~1067=54 Violated in 11 structures by 0.02 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 2.3-3.0 3.0=100 QB ALA 63 - HB3 GLU 53 far 0 63 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 2816 from c13no.peaks (1.71, 1.77, 30.22 ppm; 3.01 A increased from 2.83 A): 1 out of 3 assignments used, quality = 1.00: HB2 ARG 78 + HG2 ARG 78 OK 100 100 100 100 2.4-3.0 3.0=100 QG ARG 124 - HB3 GLU 53 far 0 46 0 - 9.9-15.6 Violated in 0 structures by 0.00 A. Peak 2817 from c13no.peaks (0.89, 1.77, 30.22 ppm; 3.99 A): 1 out of 6 assignments used, quality = 0.97: QG2 VAL 77 + HG2 ARG 78 OK 97 97 100 100 1.9-3.5 1730=83, 1729/3.0=65, 2786/1.8=54, 2808/3.0=51...(11) QG1 VAL 77 - HG2 ARG 78 far 0 99 0 - 4.1-5.7 QD2 LEU 86 - HG2 ARG 78 far 0 99 0 - 6.9-8.7 QD1 ILE 100 - HB3 GLU 53 far 0 65 0 - 8.7-10.1 QG2 ILE 100 - HB3 GLU 53 far 0 77 0 - 9.7-10.5 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 2.3-3.0 3.0=100 QB TYR 52 - HB3 GLU 53 far 0 54 0 - 6.4-6.6 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 2.4-3.0 3.0=100 HE2 LYS 80 - HG2 ARG 78 far 0 95 0 - 8.8-10.2 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 2.5-3.0 3.0=100 HB3 LYS 80 - HB2 ARG 78 far 0 85 0 - 8.2-8.8 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 99 100 100 99 2.4-3.5 1645=64, 3.3/2946=45, 1642/3.5=44, 1643/2676=44...(12) HG2 ARG 78 + HB3 ARG 78 OK 99 99 100 100 2.3-3.0 3.0=100 QB LEU 84 - HB3 ARG 78 far 0 83 0 - 8.1-8.4 HB3 ARG 74 - HB3 ARG 78 far 0 78 0 - 8.1-9.3 HB2 LEU 86 - HB3 ARG 78 far 0 97 0 - 8.9-9.9 Violated in 0 structures by 0.00 A. Peak 2823 from c13no.peaks (2.60, 1.53, 32.61 ppm; 5.29 A): 1 out of 2 assignments used, quality = 0.97: HG2 MET 83 + HB3 ARG 78 OK 97 97 100 100 2.4-3.2 2780/1.8=84, 2946=83, 1.8/2953=77, 3.3/1645=61...(6) HB2 CYS 69 - HB3 ARG 78 far 0 100 0 - 9.4-12.4 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 2.4-2.8 4.0=100 H LEU 84 - HB3 ARG 78 far 0 87 0 - 6.3-6.8 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 2.8-3.6 4.6=100 Violated in 0 structures by 0.00 A. Peak 2826 from c13no.peaks (8.03, 1.70, 32.61 ppm; 4.66 A): 1 out of 2 assignments used, quality = 1.00: H ARG 78 + HB2 ARG 78 OK 100 100 100 100 3.6-3.8 4.0=100 H LEU 84 - HB2 ARG 78 far 0 87 0 - 6.2-7.1 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 4.6=100 Violated in 0 structures by 0.00 A. Peak 2828 from c13no.peaks (7.81, 1.70, 32.61 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 2829 from c13no.peaks (8.03, 1.77, 30.22 ppm; 4.43 A): 1 out of 2 assignments used, quality = 1.00: H ARG 78 + HG2 ARG 78 OK 100 100 100 100 2.9-3.9 1026/3.0=79, 3.0/272=78, 4.9=73, 2831/1.8=70...(12) H LEU 84 - HG2 ARG 78 far 0 87 0 - 8.4-9.2 Violated in 0 structures by 0.00 A. Peak 2830 from c13no.peaks (8.55, 1.77, 30.22 ppm; 5.04 A increased from 4.48 A): 1 out of 2 assignments used, quality = 0.96: H SER 79 + HG2 ARG 78 OK 96 96 100 100 3.8-4.9 1035/3.0=86, 5.3=86, 3.6/272=83, 2833/1.8=78...(10) H GLU 60 - HB3 GLU 53 far 0 50 0 - 7.9-9.0 Violated in 0 structures by 0.00 A. Peak 2831 from c13no.peaks (8.04, 1.48, 30.22 ppm; 4.62 A): 1 out of 2 assignments used, quality = 0.96: H ARG 78 + HG3 ARG 78 OK 96 96 100 100 2.3-3.8 4.9=83, 1026/3.0=80, 2829/1.8=80, 3.0/1209=74...(13) H LEU 84 - HG3 ARG 78 far 0 98 0 - 8.5-9.2 Violated in 0 structures by 0.00 A. Peak 2832 from c13no.peaks (7.79, 1.48, 30.22 ppm; 5.50 A): 1 out of 1 assignment used, quality = 0.93: H VAL 77 + HG3 ARG 78 OK 93 93 100 100 3.7-5.4 1019/3.0=80, 295/2831=77, 1737/2786=65, 2774/2792=62...(8) Violated in 0 structures by 0.00 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 3.9-4.9 1035/3.0=89, 5.3=83, 328/4.2=77, 2830/1.8=76...(13) 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 4.2-4.9 1020=95, 1026/3.5=88, 2831/3.0=83, 2829/3.0=82...(12) H LEU 84 - HD2 ARG 66 far 0 64 0 - 6.7-9.8 H LEU 84 - HD2 ARG 78 far 0 98 0 - 7.0-7.4 H LEU 84 - HD3 ARG 66 far 0 67 0 - 7.1-9.1 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 8 assignments used, quality = 0.00: H GLU 85 + HD2 ARG 66 far 0 56 0 - 6.0-9.8 H GLU 85 + HD3 ARG 66 far 0 58 0 - 6.4-8.8 HE21 GLN 71 + HD2 ARG 66 far 0 66 0 - 6.9-10.3 H GLN 82 + HD2 ARG 78 far 0 99 0 - 7.1-7.6 H GLN 82 + HD2 ARG 66 far 0 66 0 - 7.3-10.7 HE21 GLN 71 + HD3 ARG 66 far 0 68 0 - 7.4-10.8 H GLN 82 + HD3 ARG 66 far 0 68 0 - 8.1-10.0 H GLU 85 + HD2 ARG 78 far 0 90 0 - 8.3-9.2 Violated in 18 structures by 0.38 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 4.5-5.4 1021=95, 1020/1.8=89, 1026/3.5=88, 2831/3.0=84...(11) H LEU 84 - HD3 ARG 78 far 0 98 0 - 7.3-8.3 Violated in 0 structures by 0.00 A. Peak 2838 from c13no.peaks (8.55, 2.77, 43.48 ppm; 5.50 A): 1 out of 1 assignment used, quality = 0.96: H SER 79 + HD3 ARG 78 OK 96 96 100 100 4.0-5.1 1030=91, 1035/3.5=87, 1029/1.8=84, 2830/3.0=77...(10) Violated in 0 structures by 0.00 A. Peak 2839 from c13no.peaks (8.55, 3.06, 43.48 ppm; 5.50 A): 1 out of 3 assignments used, quality = 0.96: H SER 79 + HD2 ARG 78 OK 96 96 100 100 4.2-5.1 1029=95, 1035/3.5=87, 1030/1.8=85, 2830/3.0=77...(11) H GLU 60 - HD3 ARG 66 far 0 45 0 - 8.9-12.0 H GLU 60 - HD2 ARG 66 far 0 43 0 - 9.0-11.9 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 2.2-3.0 3.0=100 HA VAL 77 - HB3 SER 79 far 0 73 0 - 8.3-9.5 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 2 assignments used, quality = 0.99: HB3 SER 79 + HB2 SER 79 OK 99 99 100 100 1.8-1.8 1.8=100 HD2 PRO 75 - HB2 SER 79 far 0 100 0 - 8.5-9.8 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 2.2-3.0 3.0=100 HD2 PRO 75 - HA SER 79 far 0 100 0 - 6.5-7.5 Violated in 0 structures by 0.00 A. Peak 2845 from c13no.peaks (9.11, 4.00, 65.81 ppm; 5.21 A): 1 out of 1 assignment used, quality = 0.96: H LYS 80 + HB3 SER 79 OK 96 96 100 100 2.9-4.2 4.5=100 Violated in 0 structures by 0.00 A. Peak 2846 from c13no.peaks (8.71, 4.00, 65.81 ppm; 5.42 A): 1 out of 1 assignment used, quality = 0.99: H GLU 81 + HB3 SER 79 OK 99 99 100 100 2.8-4.8 346=88, 334/332=72, 344/3.0=52, 1049/7.1=39...(10) Violated in 0 structures by 0.00 A. Peak 2847 from c13no.peaks (8.55, 4.00, 65.81 ppm; 4.49 A): 1 out of 1 assignment used, quality = 0.99: H SER 79 + HB3 SER 79 OK 99 99 100 100 2.1-3.4 4.0=100 Violated in 0 structures by 0.00 A. Peak 2848 from c13no.peaks (1.17, 1.50, 33.50 ppm; 4.05 A): 1 out of 2 assignments used, quality = 1.00: HG3 LYS 80 + HB3 LYS 80 OK 100 100 100 100 2.2-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2849 from c13no.peaks (0.74, 1.50, 33.50 ppm; 4.84 A): 1 out of 4 assignments used, quality = 0.99: QD1 LEU 84 + HB3 LYS 80 OK 99 100 100 99 3.1-4.7 2860/1.8=84, 2861/3.0=74, 2853/3.3=53, 1046/1048=45...(7) QD1 LEU 87 - HB3 LYS 80 far 0 100 0 - 6.8-8.6 QD1 LEU 65 - HB3 LYS 80 far 0 96 0 - 9.8-11.5 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 2 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 - 3.8-5.6 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 5 assignments used, quality = 0.76: QD LYS 80 + HB3 LYS 80 OK 76 76 100 100 1.9-3.5 3.3=100 QB LEU 84 - HB3 LYS 80 poor 18 98 23 84 3.5-5.0 2.3/2849=39, ~2860=31, ~2861=24, ~2853=18...(9) HG2 ARG 70 - HB3 LYS 80 far 0 83 0 - 3.9-6.3 QE MET 83 - HB3 LYS 80 far 0 98 0 - 4.5-5.9 Violated in 0 structures by 0.00 A. Peak 2852 from c13no.peaks (1.17, 1.74, 30.87 ppm; 3.63 A): 1 out of 2 assignments used, quality = 1.00: HG3 LYS 80 + QD LYS 80 OK 100 100 100 100 2.1-2.5 2.5=100 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 = 0.60: QD1 LEU 84 + QD LYS 80 OK 60 100 60 100 4.8-5.7 2860/289=81, 2849/3.3=77, 2861/741=71, 2697/2879=56...(6) QD1 LEU 87 - QD LYS 80 far 0 100 0 - 8.3-9.4 Violated in 11 structures by 0.07 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 2.1-2.5 2.5=100 QB LEU 84 - HG3 LYS 80 far 0 96 0 - 4.7-6.7 HG2 ARG 70 - HG3 LYS 80 far 0 100 0 - 4.8-8.2 HG2 ARG 78 - HG3 LYS 80 far 0 71 0 - 8.9-12.1 Violated in 0 structures by 0.00 A. Peak 2855 from c13no.peaks (2.99, 1.62, 27.95 ppm; 4.89 A): 1 out of 1 assignment used, quality = 1.00: HE3 LYS 80 + HG2 LYS 80 OK 100 100 100 100 2.3-3.5 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 2.0-4.0 3.9=100 HD2 ARG 66 - HG2 LYS 80 far 7 97 8 - 4.3-9.6 HD2 ARG 78 - HG2 LYS 80 far 0 92 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 2857 from c13no.peaks (3.08, 1.50, 33.50 ppm; 5.21 A): 1 out of 3 assignments used, quality = 1.00: HE2 LYS 80 + HB3 LYS 80 OK 100 100 100 100 3.1-4.3 4.8=100 HD2 ARG 66 - HB3 LYS 80 far 10 97 10 - 4.7-7.9 HD2 ARG 78 - HB3 LYS 80 far 0 92 0 - 9.3-10.2 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 3.3-4.8 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 2.5-2.9 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 = 0.92: QD1 LEU 84 + HB2 LYS 80 OK 92 100 93 99 3.5-4.7 2849/1.8=75, 2861/3.0=70, 2697/2696=65, 2853/289=49...(8) QD1 LEU 87 - HB2 LYS 80 far 0 100 0 - 7.5-8.8 Violated in 5 structures by 0.02 A. Peak 2861 from c13no.peaks (0.74, 3.79, 61.68 ppm; 4.37 A): 1 out of 3 assignments used, quality = 1.00: QD1 LEU 84 + HA LYS 80 OK 100 100 100 100 2.8-3.2 2860/3.0=58, 2849/3.0=55, 1636/1639=48, 3025/2904=46...(13) QD1 LEU 87 - HA LYS 80 far 0 100 0 - 5.9-6.9 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 5 assignments used, quality = 1.00: QD LYS 80 + HE3 LYS 80 OK 100 100 100 100 2.1-2.5 2.5=100 HG2 ARG 70 - HE3 LYS 80 far 0 100 0 - 5.2-8.9 QB LEU 84 - HE3 LYS 80 far 0 96 0 - 6.5-8.5 HG2 ARG 78 - HE3 LYS 80 far 0 71 0 - 9.3-11.0 Violated in 0 structures by 0.00 A. Peak 2863 from c13no.peaks (1.62, 2.98, 42.52 ppm; 3.86 A): 1 out of 2 assignments used, quality = 0.97: HG2 LYS 80 + HE3 LYS 80 OK 97 100 98 100 2.3-3.5 3.9=98, 3.0/2864=51, ~2868=34, ~2871=32...(8) Violated in 1 structures by 0.02 A. Peak 2864 from c13no.peaks (1.88, 2.98, 42.52 ppm; 4.27 A): 1 out of 2 assignments used, quality = 0.82: HB2 LYS 80 + HE3 LYS 80 OK 82 100 83 100 1.9-4.8 289/2.5=88, 2868/1.8=78, 4.8=70, 3.0/2863=69...(13) QB ARG 66 - HE3 LYS 80 far 0 90 0 - 6.3-9.2 Violated in 2 structures by 0.06 A. Peak 2865 from c13no.peaks (1.16, 2.98, 42.52 ppm; 4.11 A): 1 out of 2 assignments used, quality = 0.99: HG3 LYS 80 + HE3 LYS 80 OK 99 99 100 100 2.1-4.1 3.9=100 Violated in 1 structures by 0.00 A. Peak 2866 from c13no.peaks (3.08, 2.98, 42.52 ppm; 2.80 A): 1 out of 3 assignments used, quality = 1.00: HE2 LYS 80 + HE3 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 HD2 ARG 66 - HE3 LYS 80 far 0 97 0 - 6.6-11.5 HD2 ARG 78 - HE3 LYS 80 far 0 92 0 - 9.7-11.2 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 = 0.82: HB2 LYS 80 + HE2 LYS 80 OK 82 100 83 100 1.9-4.6 289/2.5=87, 2864/1.8=76, 1.8/2871=70, 4.8=68...(15) QB ARG 66 - HE2 LYS 80 far 0 90 0 - 7.1-8.7 Violated in 2 structures by 0.03 A. Peak 2869 from c13no.peaks (1.75, 3.08, 42.52 ppm; 3.43 A): 1 out of 6 assignments used, quality = 0.98: QD LYS 80 + HE2 LYS 80 OK 98 98 100 100 2.2-2.5 2.5=100 QE MET 83 - HE2 LYS 80 far 0 76 0 - 4.9-6.9 HG2 ARG 70 - HE2 LYS 80 far 0 99 0 - 5.1-9.9 QB LEU 84 - HE2 LYS 80 far 0 100 0 - 6.5-7.6 HG2 ARG 78 - HE2 LYS 80 far 0 87 0 - 8.8-10.2 Violated in 0 structures by 0.00 A. Peak 2870 from c13no.peaks (1.62, 3.08, 42.52 ppm; 4.06 A increased from 3.82 A): 1 out of 2 assignments used, quality = 1.00: HG2 LYS 80 + HE2 LYS 80 OK 100 100 100 100 2.0-4.0 3.9=100 Violated in 0 structures by 0.00 A. Peak 2871 from c13no.peaks (1.52, 3.08, 42.52 ppm; 4.48 A increased from 4.22 A): 1 out of 4 assignments used, quality = 0.81: HB3 LYS 80 + HE2 LYS 80 OK 81 81 100 100 3.1-4.3 1.8/2868=84, 4.8=82, ~289=65, ~2864=61...(14) HG3 ARG 70 - HE2 LYS 80 far 0 98 0 - 4.7-8.4 HB3 ARG 78 - HE2 LYS 80 far 0 98 0 - 7.0-8.4 Violated in 0 structures by 0.00 A. Peak 2872 from c13no.peaks (1.53, 2.98, 42.52 ppm; 4.87 A increased from 4.33 A): 1 out of 4 assignments used, quality = 0.63: HB3 LYS 80 + HE3 LYS 80 OK 63 63 100 100 3.3-4.8 4.8=100 HG3 ARG 70 - HE3 LYS 80 far 7 100 8 - 4.2-8.1 HB3 ARG 78 - HE3 LYS 80 far 0 100 0 - 7.5-8.9 Violated in 1 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 = 0.92: QB PRO 75 + HE3 LYS 80 OK 92 100 100 92 3.2-5.0 2696/2864=69, 2874/1.8=50, 2879/2.5=49 Violated in 3 structures by 0.00 A. Peak 2874 from c13no.peaks (2.11, 3.08, 42.52 ppm; 5.02 A): 1 out of 3 assignments used, quality = 0.77: QB PRO 75 + HE2 LYS 80 OK 77 81 100 95 2.7-4.5 2879/2.5=79, 2696/2868=56, 2873/1.8=51 QB GLU 85 - HE2 LYS 80 far 0 95 0 - 8.8-9.7 QB GLU 67 - HE2 LYS 80 far 0 96 0 - 9.6-11.8 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 2 assignments used, quality = 0.99: HG3 LYS 80 + HE2 LYS 80 OK 99 99 100 100 2.3-3.8 3.9=100 Violated in 0 structures by 0.00 A. Peak 2876 from c13no.peaks (4.44, 2.98, 42.52 ppm; 4.90 A increased from 4.61 A): 1 out of 3 assignments used, quality = 0.97: HA SER 79 + HE3 LYS 80 OK 97 100 100 97 3.2-4.8 2877/1.8=67, 3.6/1037=61, 5.4/744=39, 6.5/2864=36...(7) HB2 SER 79 - HE3 LYS 80 far 15 100 15 - 4.0-6.7 HA VAL 77 - HE3 LYS 80 far 0 92 0 - 8.1-10.7 Violated in 0 structures by 0.00 A. Peak 2877 from c13no.peaks (4.45, 3.08, 42.52 ppm; 4.47 A): 2 out of 3 assignments used, quality = 0.98: HA SER 79 + HE2 LYS 80 OK 97 100 100 97 2.6-3.6 2876/1.8=66, 3.6/1039=55, 5.4/285=36, 6.5/2868=29...(7) HB2 SER 79 + HE2 LYS 80 OK 29 100 33 90 3.6-5.6 4.5/1039=45, ~2876=40, 6.5/285=27, 7.1/2868=23...(7) HA VAL 77 - HE2 LYS 80 far 0 78 0 - 8.4-10.1 Violated in 0 structures by 0.00 A. Peak 2878 from c13no.peaks (1.53, 1.74, 30.87 ppm; 3.68 A increased from 3.46 A): 1 out of 5 assignments used, quality = 0.63: HB3 LYS 80 + QD LYS 80 OK 63 63 100 100 1.9-3.5 3.3=100 HG3 ARG 70 - QD LYS 80 far 10 100 10 - 3.3-6.7 HB3 ARG 78 - QD LYS 80 far 0 100 0 - 7.2-8.7 QB ALA 63 - QD LYS 80 far 0 76 0 - 8.2-9.5 Violated in 0 structures by 0.00 A. Peak 2879 from c13no.peaks (2.11, 1.74, 30.87 ppm; 4.67 A increased from 3.93 A): 1 out of 3 assignments used, quality = 0.76: QB PRO 75 + QD LYS 80 OK 76 81 100 95 4.0-4.5 2696/289=64, 2874/2.5=63, 2873/2.5=40, 2697/2853=34 QB GLU 85 - QD LYS 80 far 0 95 0 - 6.6-8.8 QB GLU 67 - QD LYS 80 far 0 96 0 - 6.7-9.6 Violated in 0 structures by 0.00 A. Peak 2880 from c13no.peaks (3.08, 1.74, 30.87 ppm; 3.72 A): 1 out of 3 assignments used, quality = 1.00: HE2 LYS 80 + QD LYS 80 OK 100 100 100 100 2.2-2.5 2.5=100 HD2 ARG 66 - QD LYS 80 far 0 100 0 - 4.7-8.0 HD2 ARG 78 - QD LYS 80 far 0 78 0 - 9.1-10.5 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 2.1-2.5 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 - 8.8-13.5 HB VAL 88 + HG3 LYS 80 far 0 97 0 - 9.4-12.2 Violated in 20 structures by 5.11 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 2.2-2.9 3.0=100 HG3 ARG 78 - HG3 LYS 80 far 0 85 0 - 8.7-11.9 Violated in 0 structures by 0.00 A. Peak 2885 from c13no.peaks (1.17, 1.62, 27.95 ppm; 3.50 A): 1 out of 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 - 9.3-10.5 Violated in 0 structures by 0.00 A. Peak 2887 from c13no.peaks (1.62, 1.50, 33.50 ppm; 3.83 A): 1 out of 3 assignments used, quality = 1.00: HG2 LYS 80 + HB3 LYS 80 OK 100 100 100 100 2.5-2.9 3.0=100 QB ALA 43 - HB3 LYS 80 far 0 90 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 2888 from c13no.peaks (8.71, 1.87, 33.50 ppm; 4.57 A): 1 out of 1 assignment used, quality = 0.99: H GLU 81 + HB2 LYS 80 OK 99 99 100 100 3.6-3.9 4.4=100 Violated in 0 structures by 0.00 A. Peak 2889 from c13no.peaks (8.71, 1.50, 33.50 ppm; 4.80 A): 1 out of 1 assignment used, quality = 0.99: H GLU 81 + HB3 LYS 80 OK 99 99 100 100 2.3-3.9 4.4=100 Violated in 0 structures by 0.00 A. Peak 2890 from c13no.peaks (7.38, 1.17, 27.95 ppm; 4.21 A): 0 out of 2 assignments used, quality = 0.00: H GLU 67 + HG3 LYS 80 far 0 96 0 - 7.6-10.5 QE PHE 47 + HG3 LYS 80 far 0 99 0 - 10.0-13.0 Violated in 20 structures by 4.19 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 - 9.3-11.5 Violated in 20 structures by 5.31 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 1.9-2.3 1039=96, 1037/1.8=89, 1040/2.5=88, 2.9/285=81...(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 1 assignment used, quality = 1.00: H GLU 81 + HE2 LYS 80 OK 100 100 100 100 3.6-4.1 2896/2.5=81, 1044=81, 1047/3.9=76, 3.6/285=75...(10) Violated in 0 structures by 0.00 A. Peak 2895 from c13no.peaks (9.09, 2.98, 42.52 ppm; 5.50 A): 1 out of 1 assignment used, quality = 1.00: H LYS 80 + HE3 LYS 80 OK 100 100 100 100 2.5-3.4 1037=99, 1039/1.8=96, 1040/2.5=93, 4.0/2864=76...(12) Violated in 0 structures by 0.00 A. Peak 2896 from c13no.peaks (8.71, 1.74, 30.87 ppm; 4.90 A): 1 out of 1 assignment used, quality = 0.99: H GLU 81 + QD LYS 80 OK 99 99 100 100 1.7-4.0 1047/2.5=81, 1049/3.3=79, 1048/3.3=77, 3.6/741=68...(16) Violated in 0 structures by 0.00 A. Peak 2897 from c13no.peaks (9.09, 1.74, 30.87 ppm; 5.35 A): 1 out of 1 assignment used, quality = 1.00: H LYS 80 + QD LYS 80 OK 100 100 100 100 1.8-3.5 5.1=100 Violated in 0 structures by 0.00 A. Peak 2898 from c13no.peaks (9.09, 1.50, 33.50 ppm; 5.50 A): 1 out of 1 assignment used, quality = 1.00: H LYS 80 + HB3 LYS 80 OK 100 100 100 100 2.7-3.6 4.0=100 Violated in 0 structures by 0.00 A. Peak 2899 from c13no.peaks (9.09, 1.87, 33.50 ppm; 5.50 A): 1 out of 1 assignment used, quality = 1.00: H LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.4-3.6 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 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 2901 from c13no.peaks (9.09, 3.79, 61.68 ppm; 5.28 A): 1 out of 1 assignment used, quality = 1.00: H LYS 80 + HA LYS 80 OK 100 100 100 100 2.8-2.8 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 97 100 100 3.1-3.9 1648/1639=75, 350/3.6=64, 347/2905=60, 1074/2861=57...(10) 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 2.8-4.0 3025/2861=77, 353/2903=68, 337/3.6=58, 1078/2991=51...(12) H ARG 78 - HA LYS 80 far 0 65 0 - 6.3-6.8 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 3.8-4.6 335/3.6=83, 347/2903=64, 1646/1639=51, 1062/6.1=43...(19) H GLU 85 - HA LYS 80 far 0 90 0 - 5.1-6.3 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 3 assignments used, quality = 0.96: HA GLU 81 + HG2 GLU 81 OK 96 96 100 100 2.4-3.8 4.0=89, 2907/1.8=74, 3.0/1052=60, ~1051=39...(15) HA GLU 81 - HG2 GLU 85 far 0 58 0 - 4.4-6.3 HA3 GLY 110 - HG2 GLU 85 far 0 37 0 - 9.6-11.1 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 1 assignment used, quality = 0.96: HA GLU 81 + HG3 GLU 81 OK 96 96 100 100 2.6-3.8 1375=96, 2906/1.8=75, 3.0/1051=52, 3.6/2914=43...(15) Violated in 0 structures by 0.00 A. Peak 2911 from c13no.peaks (7.85, 2.42, 37.34 ppm; 3.58 A): 2 out of 5 assignments used, quality = 0.74: H GLN 82 + HG2 GLU 81 OK 51 100 53 97 2.2-5.2 2914/1.8=49, 1062/3.0=49, 335/1052=46, 3.6/2906=43...(9) H GLU 85 + HG2 GLU 85 OK 47 49 100 97 2.4-3.2 1085=85, 3037/1.8=57, 358/5.1=25, 1087/7.0=11...(9) H GLN 82 - HG2 GLU 85 far 0 65 0 - 4.2-5.9 H GLU 85 - HG2 GLU 81 far 0 85 0 - 5.3-6.6 H GLU 114 - HG2 GLU 85 far 0 41 0 - 9.4-9.9 Violated in 0 structures by 0.00 A. Peak 2912 from c13no.peaks (8.71, 2.42, 37.34 ppm; 4.15 A): 1 out of 2 assignments used, quality = 1.00: H GLU 81 + HG2 GLU 81 OK 100 100 100 100 1.9-3.6 1052=98, 1051/1.8=88, 1050/3.0=69, 2920/3.0=67...(14) H GLU 81 - HG2 GLU 85 far 0 65 0 - 6.0-7.9 Violated in 0 structures by 0.00 A. Peak 2913 from c13no.peaks (8.71, 2.22, 37.34 ppm; 4.31 A): 1 out of 1 assignment used, quality = 1.00: H GLU 81 + HG3 GLU 81 OK 100 100 100 100 2.0-3.3 1052/1.8=91, 1051=83, 1050/3.0=73, 2920/3.0=71...(14) Violated in 0 structures by 0.00 A. Peak 2914 from c13no.peaks (7.85, 2.22, 37.34 ppm; 4.45 A increased from 4.19 A): 1 out of 2 assignments used, quality = 1.00: H GLN 82 + HG3 GLU 81 OK 100 100 100 100 2.2-4.4 4.9=74, 1062/3.0=72, 3.6/1375=65, 335/2913=59...(10) H GLU 85 - HG3 GLU 81 far 0 85 0 - 5.3-6.7 Violated in 0 structures by 0.00 A. Peak 2915 from c13no.peaks (8.71, 3.83, 61.06 ppm; 3.68 A): 1 out of 1 assignment used, quality = 1.00: H GLU 81 + HA GLU 81 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2916 from c13no.peaks (7.86, 3.83, 61.06 ppm; 4.13 A): 2 out of 2 assignments used, quality = 0.99: H GLN 82 + HA GLU 81 OK 95 95 100 100 3.4-3.5 3.6=100 H GLU 85 + HA GLU 81 OK 74 97 100 76 3.0-3.9 355/2917=50, 356/2918=32, 385/5.4=31 Violated in 0 structures by 0.00 A. Peak 2917 from c13no.peaks (8.05, 3.83, 61.06 ppm; 4.44 A increased from 4.17 A): 1 out of 1 assignment used, quality = 0.89: H LEU 84 + HA GLU 81 OK 89 100 100 89 3.4-4.5 337/3.0=52, 353/2918=48, 2904/5.4=32, 355/2916=27 Violated in 4 structures by 0.00 A. Peak 2918 from c13no.peaks (8.26, 3.83, 61.06 ppm; 5.11 A): 1 out of 1 assignment used, quality = 0.90: H MET 83 + HA GLU 81 OK 90 90 100 100 4.3-4.8 338/3.6=82, 336/3.0=75, 353/2917=74, 2903/5.4=46...(8) Violated in 0 structures by 0.00 A. Peak 2919 from c13no.peaks (7.85, 1.94, 29.28 ppm; 3.87 A): 2 out of 7 assignments used, quality = 0.98: H GLN 82 + HB3 GLU 81 OK 97 100 100 98 2.9-3.9 4.6=59, 335/2920=53, 2914/3.0=48, 2911/3.0=33...(10) H GLU 114 + HB3 GLU 113 OK 28 28 100 99 2.9-3.7 3828/1.8=75, 4.6=59, 536/4.0=39, 3817/3.0=35...(11) H GLU 85 - HB3 GLU 81 far 0 85 0 - 4.2-6.0 H LEU 118 - HB3 GLU 113 far 0 33 0 - 7.5-8.0 H GLU 85 - HB3 GLU 113 far 0 34 0 - 9.5-10.3 H GLU 114 - HB3 GLU 81 far 0 73 0 - 9.6-11.9 H ALA 43 - HB2 ARG 74 far 0 85 0 - 9.6-11.3 Violated in 0 structures by 0.00 A. Peak 2920 from c13no.peaks (8.71, 1.94, 29.28 ppm; 3.80 A): 1 out of 1 assignment used, quality = 1.00: H GLU 81 + HB3 GLU 81 OK 100 100 100 100 2.5-3.6 4.0=85, 1050/1.8=78, 1051/3.0=60, 1052/3.0=59...(16) 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 1 assignment used, quality = 1.00: H GLU 81 + HB2 GLU 81 OK 100 100 100 100 2.4-3.6 1050=87, 2920/1.8=74, 1051/3.0=59, 1052/3.0=58...(16) Violated in 0 structures by 0.00 A. Peak 2922 from c13no.peaks (7.85, 2.01, 29.28 ppm; 3.63 A): 2 out of 6 assignments used, quality = 0.54: H GLU 114 + HB2 GLU 113 OK 39 42 100 94 2.6-3.1 3826/1.8=52, 4.6=48, 536/4.0=34, 3817/3.0=30...(10) H GLN 82 + HB2 GLU 81 OK 24 100 25 98 2.6-4.2 1062/1.8=65, 4.6=48, 335/2921=47, 2914/3.0=42...(10) H GLU 85 - HB2 GLU 81 far 0 85 0 - 4.4-5.6 H GLU 85 - HB2 GLU 113 far 0 50 0 - 7.8-8.9 H LEU 118 - HB2 GLU 113 far 0 49 0 - 8.3-8.9 H GLU 114 - HB2 GLU 81 far 0 73 0 - 9.6-12.0 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 - 9.8-10.6 Violated in 20 structures by 4.74 A. Peak 2925 from c13no.peaks (4.89, 3.95, 58.89 ppm; 5.50 A): 1 out of 1 assignment used, quality = 0.58: HA TRP 72 + HA GLN 71 OK 58 58 100 100 4.5-4.6 5.3=100 Violated in 0 structures by 0.00 A. Peak 2928 from c13no.peaks (8.33, 2.44, 34.75 ppm; 3.95 A increased from 3.72 A): 1 out of 3 assignments used, quality = 0.84: H GLN 71 + HG3 GLN 71 OK 84 84 100 100 2.9-3.9 272=83, 2624/1.8=78, 275/2.5=70, ~1355=39...(11) H ARG 74 - HG3 GLN 71 far 0 75 0 - 6.1-7.2 H ARG 74 - QG GLN 82 far 0 76 0 - 8.8-11.2 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 5 99 5 - 3.8-4.4 HE21 GLN 71 - HA GLN 71 far 0 59 0 - 4.5-5.5 H ALA 43 - HA GLN 71 far 0 58 0 - 6.6-8.3 H GLU 85 - HA LEU 89 far 0 79 0 - 7.5-7.9 H ALA 42 - HA GLN 71 far 0 54 0 - 8.7-10.5 Violated in 0 structures by 0.00 A. Peak 2931 from c13no.peaks (7.87, 2.44, 34.75 ppm; 3.71 A): 2 out of 5 assignments used, quality = 0.98: HE21 GLN 71 + HG3 GLN 71 OK 98 98 100 100 3.1-3.5 3.5=100 H GLN 82 + QG GLN 82 OK 29 76 40 95 2.4-4.0 4.3=62, 2.9/305=51, 347/4.5=40, 322/2934=29...(9) H ALA 43 - HG3 GLN 71 far 0 93 0 - 4.6-8.5 H GLU 85 - QG GLN 82 far 0 100 0 - 5.3-6.2 H ALA 42 - HG3 GLN 71 far 0 100 0 - 7.0-10.8 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 - 5.6-6.1 Violated in 20 structures by 2.16 A. Peak 2934 from c13no.peaks (8.55, 2.44, 34.75 ppm; 4.29 A): 1 out of 1 assignment used, quality = 0.88: H SER 79 + QG GLN 82 OK 88 100 100 88 2.5-3.9 1031=63, 322/4.3=41, 320/4.5=41, 326/1354=8 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 = 0.82: H PHE 92 + HA LEU 89 OK 82 82 100 100 3.5-4.0 4.0/1386=69, 406/3.6=61, 413/6.4=43, 1164/5.3=43...(11) 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 2.2-3.0 1782=99, 2.1/1635=63, 2.1/1912=49, 3.1/1897=40...(21) Violated in 0 structures by 0.00 A. Peak 2938 from c13no.peaks (-0.65, 1.76, 41.15 ppm; 4.08 A): 0 out of 1 assignment used, quality = 0.00: QD2 LEU 73 + QB LEU 84 far 0 95 0 - 5.2-5.7 Violated in 20 structures by 1.39 A. Peak 2939 from c13no.peaks (0.27, 1.76, 41.15 ppm; 4.38 A): 1 out of 4 assignments used, quality = 0.97: QD1 LEU 73 + QB LEU 84 OK 97 99 98 100 3.7-4.3 2997/2.3=91, 2993/321=69, 2940/2.5=66, ~3067=54...(20) QD2 LEU 62 - QB LEU 84 far 0 96 0 - 5.0-5.8 HB3 ARG 44 - QB LEU 84 far 0 81 0 - 9.9-12.1 Violated in 4 structures by 0.02 A. Peak 2940 from c13no.peaks (0.27, 3.76, 59.70 ppm; 4.48 A): 1 out of 4 assignments used, quality = 0.99: QD1 LEU 73 + HA LEU 84 OK 99 99 100 100 2.2-2.8 3115/3123=83, 1923=75, 2939/2.5=71, 2997/4.0=71...(19) QD2 LEU 62 - HA LEU 84 far 0 96 0 - 6.8-7.7 HB3 ARG 44 - HA LEU 84 far 0 81 0 - 9.4-11.6 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 3.8-4.3 2.1/2940=93, 3133/3123=88, 3067/4.0=82, 1082/3.0=70...(16) 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 2.3-3.0 3.0=100 HG3 GLU 81 - HG2 MET 83 far 0 100 0 - 7.8-10.0 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 2 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 - 6.9-8.1 Violated in 0 structures by 0.00 A. Peak 2945 from c13no.peaks (1.66, 2.60, 31.51 ppm; 3.87 A): 1 out of 3 assignments used, quality = 1.00: HB3 MET 83 + HG2 MET 83 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 LEU 87 - HG2 MET 83 far 0 63 0 - 9.1-9.9 Violated in 0 structures by 0.00 A. Peak 2946 from c13no.peaks (1.55, 2.60, 31.51 ppm; 4.19 A): 1 out of 3 assignments used, quality = 0.82: HB3 ARG 78 + HG2 MET 83 OK 82 85 100 96 2.4-3.2 2953/1.8=61, 1.8/2780=51, 2823=41, 1645/3.3=40...(6) HG3 ARG 70 - HG2 MET 83 far 0 85 0 - 9.6-11.1 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 8 assignments used, quality = 1.00: QE MET 83 + HG2 MET 83 OK 100 100 100 100 2.7-3.3 3.3=100 HG2 ARG 78 - HG2 MET 83 far 0 100 0 - 3.9-5.2 HB2 LEU 86 - HG2 MET 83 far 0 100 0 - 6.0-6.9 QB LEU 84 - HG2 MET 83 far 0 93 0 - 6.8-7.0 QD LYS 80 - HG2 MET 83 far 0 63 0 - 7.9-9.4 HG2 ARG 70 - HG2 MET 83 far 0 71 0 - 9.0-11.1 HB3 ARG 74 - HG2 MET 83 far 0 63 0 - 9.2-10.2 Violated in 0 structures by 0.00 A. Peak 2948 from c13no.peaks (0.74, 2.60, 31.51 ppm; 5.19 A increased from 4.88 A): 2 out of 3 assignments used, quality = 1.00: QD1 LEU 84 + HG2 MET 83 OK 97 100 98 100 5.0-5.3 3004/3.0=94, 1074/1068=72, 1080/5.0=68, 1636/3.3=61...(13) QD1 LEU 87 + HG2 MET 83 OK 88 100 90 97 4.5-5.2 3133/2949=59, 3097/5.0=54, 2954/1.8=45, 3123/6.9=40...(7) Violated in 0 structures by 0.00 A. Peak 2949 from c13no.peaks (-0.64, 2.60, 31.51 ppm; 5.23 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + HG2 MET 83 OK 100 100 100 100 3.6-4.3 1782/3.3=92, 2956/1.8=91, 2964/3.0=76, 2973/311=73...(25) 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 2 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 - 6.4-9.6 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 2.8-3.3 3.3=100 HG LEU 86 - HG3 MET 83 far 0 60 0 - 3.8-6.6 HB2 LEU 86 - HG3 MET 83 far 0 96 0 - 5.2-6.1 HG2 ARG 78 - HG3 MET 83 far 0 99 0 - 5.2-6.5 QB LEU 84 - HG3 MET 83 far 0 81 0 - 6.4-6.7 HB3 ARG 74 - HG3 MET 83 far 0 81 0 - 9.2-10.1 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 2.4-3.0 3.0=100 HB3 LEU 87 - HG3 MET 83 far 0 63 0 - 7.5-8.5 Violated in 0 structures by 0.00 A. Peak 2953 from c13no.peaks (1.55, 2.15, 31.51 ppm; 4.80 A increased from 4.52 A): 1 out of 3 assignments used, quality = 0.84: HB3 ARG 78 + HG3 MET 83 OK 84 85 100 99 4.1-4.6 2946/1.8=92, ~2780=55, 1645/3.3=47, 3.5/2803=43 HG3 ARG 70 - HG3 MET 83 far 0 85 0 - 9.8-11.1 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 3 assignments used, quality = 1.00: QD1 LEU 87 + HG3 MET 83 OK 98 100 100 98 3.2-4.0 3133/2956=57, 3115/2955=55, 3097/5.0=45, 2948/1.8=33...(8) QD1 LEU 84 + HG3 MET 83 OK 95 100 95 100 4.4-4.8 3004/3.0=88, 1080/5.0=58, 3067/2956=58, 1636/3.3=57...(15) 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 3.7-4.5 2.1/2956=89, 2963/3.0=78, 1635/3.3=72, 3.1/1903=70...(29) ?HB3 LEU 73 - HG3 MET 83 far 3 39 8 - 5.0-5.7 Violated in 0 structures by 0.00 A. Peak 2956 from c13no.peaks (-0.64, 2.15, 31.51 ppm; 4.70 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + HG3 MET 83 OK 100 100 100 100 2.1-2.9 1782/3.3=82, 2949/1.8=66, 2973/2971=65, 2964/3.0=64...(25) 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 - 6.6-8.7 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 4 assignments used, quality = 1.00: HG3 MET 83 + HB3 MET 83 OK 100 100 100 100 2.4-3.0 3.0=100 QB GLU 85 - HB3 MET 83 far 0 65 0 - 6.2-7.1 QB GLN 71 - HB3 MET 83 far 0 98 0 - 9.7-11.3 QG GLU 90 - HB3 MET 83 far 0 97 0 - 9.8-13.6 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 2.3-3.0 3.0=100 HB2 CYS 69 - HB3 MET 83 far 0 100 0 - 4.8-9.2 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): 1 out of 2 assignments used, quality = 0.95: ?HB3 LEU 73 + HB3 MET 83 OK 95 100 95 100 3.6-5.6 1919/2963=92, 1898/3.0=89, 1894/2964=88, 1897/4.2=87 QD2 LEU 87 - HB3 MET 83 far 9 93 10 - 5.4-7.2 Violated in 2 structures by 0.01 A. Peak 2961 from c13no.peaks (0.98, 2.60, 31.51 ppm; 4.77 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 87 + HG2 MET 83 far 0 93 0 - 6.4-7.0 Violated in 20 structures by 1.11 A. Peak 2962 from c13no.peaks (0.74, 1.66, 33.87 ppm; 4.33 A): 3 out of 3 assignments used, quality = 1.00: QD1 LEU 84 + HB3 MET 83 OK 100 100 100 100 2.4-3.7 3004/1.8=95, 1080/4.1=62, 2997/2963=55, 1074/4.0=50...(14) QD1 LEU 87 + HB3 MET 83 OK 48 100 50 96 3.1-5.1 3115/2963=57, 3133/2964=48, 3097/4.1=45, 3123/6.1=33...(7) ?HB3 LEU 73 + HB3 MET 83 OK 30 95 48 66 3.6-5.6 1636/4.2=31, 1932/2964=29, 1918/2963=18, 2968/1.8=16 Violated in 0 structures by 0.00 A. Peak 2963 from c13no.peaks (0.27, 1.66, 33.87 ppm; 4.69 A): 1 out of 3 assignments used, quality = 0.99: QD1 LEU 73 + HB3 MET 83 OK 99 99 100 100 2.5-4.7 2.1/2964=75, 2969/1.8=63, 2972/3.0=61, 2955/3.0=53...(22) ?HB3 LEU 73 - HB3 MET 83 poor 19 39 50 - 3.6-5.6 QD2 LEU 62 - HB3 MET 83 far 0 96 0 - 9.8-11.2 Violated in 2 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 2.4-4.2 2.1/2963=75, 1784/3.0=73, 2970/1.8=70, 1782/4.2=68...(19) 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 - 7.1-9.4 QB GLN 91 - HB2 MET 83 far 0 76 0 - 9.9-11.5 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 2.3-3.0 3.0=100 QB GLU 85 - HB2 MET 83 far 0 65 0 - 6.2-7.1 QB GLN 71 - HB2 MET 83 far 0 98 0 - 9.8-11.6 Violated in 0 structures by 0.00 A. Peak 2968 from c13no.peaks (0.74, 2.22, 33.87 ppm; 4.48 A): 3 out of 3 assignments used, quality = 1.00: QD1 LEU 84 + HB2 MET 83 OK 100 100 100 100 2.4-3.4 3004=85, 1080/1078=72, 1074/4.0=54, 1636/2977=50...(13) QD1 LEU 87 + HB2 MET 83 OK 58 100 60 96 3.1-5.1 3115/2969=49, 3097/4.1=48, 3133/2970=47, 3123/6.1=36...(7) ?HB3 LEU 73 + HB2 MET 83 OK 32 95 50 67 3.8-5.7 1636/2977=33, 1932/2970=29, 2962/1.8=16, 1918/2969=16 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 3 assignments used, quality = 0.99: QD1 LEU 73 + HB2 MET 83 OK 99 99 100 100 2.6-4.5 2963/1.8=88, 2.1/2970=78, 2997/3004=75, 2972/3.0=70...(22) ?HB3 LEU 73 - HB2 MET 83 poor 10 39 68 40 3.8-5.7 1635/2977=24, 1777/2970=14, 2997/3004=6 QD2 LEU 62 - HB2 MET 83 far 0 96 0 - 9.7-11.0 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 2.4-4.2 2964/1.8=85, 1782/2977=83, 2973/3.0=80, 2956/3.0=72...(20) 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 2.2-2.6 4.1=69, 1.8/311=65, 3.3/1640=42, 2981/2.9=38...(13) QB GLU 85 - HA MET 83 far 0 65 0 - 4.9-5.9 QG GLU 90 - HA MET 83 far 0 97 0 - 8.7-11.8 Violated in 0 structures by 0.00 A. Peak 2972 from c13no.peaks (0.27, 3.66, 60.59 ppm; 4.91 A increased from 4.62 A): 1 out of 3 assignments used, quality = 0.99: QD1 LEU 73 + HA MET 83 OK 99 99 100 100 4.3-4.9 2.1/2973=89, 1924=86, 2963/3.0=70, 1081/3.6=59...(20) QD2 LEU 62 - HA MET 83 far 0 96 0 - 9.4-10.5 Violated in 4 structures by 0.01 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 3.7-4.2 1784=93, 2.1/2972=57, 1782/1640=57, 2964/3.0=52...(17) Violated in 1 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 3.01 A. Peak 2975 from c13no.peaks (0.90, 3.66, 60.59 ppm; 4.33 A increased from 4.08 A): 1 out of 5 assignments used, quality = 0.92: QD2 LEU 86 + HA MET 83 OK 92 98 100 94 2.2-4.2 2.1/3062=79, 1098/382=59, 2.1/2976=16, 1090/6.9=10 QG1 VAL 88 - HA MET 83 far 0 99 0 - 6.9-8.8 QG2 VAL 77 - HA MET 83 far 0 95 0 - 7.1-7.8 QG1 VAL 77 - HA MET 83 far 0 100 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 2976 from c13no.peaks (1.78, 3.66, 60.59 ppm; 4.35 A increased from 3.48 A): 3 out of 5 assignments used, quality = 1.00: QE MET 83 + HA MET 83 OK 100 100 100 100 4.1-4.2 1640=100, 2977/3.0=74, 1648/2.9=73, 3.3/2971=71...(13) HG LEU 86 + HA MET 83 OK 33 60 58 97 2.0-5.1 2.1/3062=79, 2.1/2975=73, 5.0/382=43 HB2 LEU 86 + HA MET 83 OK 21 96 23 96 4.2-5.1 3055/3062=68, 3.2/382=66, 3.1/2975=62 QB LEU 84 - HA MET 83 far 0 81 0 - 5.3-5.5 HG2 ARG 78 - HA MET 83 far 0 99 0 - 6.5-7.3 Violated in 0 structures by 0.00 A. Peak 2977 from c13no.peaks (1.78, 2.22, 33.87 ppm; 3.66 A): 1 out of 6 assignments used, quality = 0.99: QE MET 83 + HB2 MET 83 OK 99 100 100 99 1.9-2.2 4.2=65, 1640/3.0=46, 1648/4.0=41, 1636/3004=33...(13) HG LEU 86 - HB2 MET 83 far 0 60 0 - 4.6-8.0 QB LEU 84 - HB2 MET 83 far 0 81 0 - 4.6-5.1 HG2 ARG 78 - HB2 MET 83 far 0 99 0 - 5.4-7.6 HB2 LEU 86 - HB2 MET 83 far 0 96 0 - 6.0-7.6 HB3 ARG 74 - HB2 MET 83 far 0 81 0 - 8.4-9.1 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 - 7.4-8.0 Violated in 0 structures by 0.00 A. Peak 2979 from c13no.peaks (8.26, 3.66, 60.59 ppm; 4.01 A): 1 out of 1 assignment used, quality = 0.87: H MET 83 + HA MET 83 OK 87 87 100 100 2.8-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 2980 from c13no.peaks (8.05, 2.15, 31.51 ppm; 5.20 A increased from 4.63 A): 1 out of 2 assignments used, quality = 1.00: H LEU 84 + HG3 MET 83 OK 100 100 100 100 4.6-5.0 5.0=100 H ARG 78 - HG3 MET 83 far 0 85 0 - 6.3-6.9 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 4.2-4.5 1068/1.8=92, 4.9=85, 2.9/2971=83, 1648/3.3=75...(15) 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 5 92 5 - 5.4-6.2 H GLU 85 + HG2 MET 83 far 0 99 0 - 6.1-7.1 Violated in 15 structures by 0.09 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 4.7-5.1 5.0=100 H ARG 78 - HG2 MET 83 far 2 97 3 - 4.8-5.7 Violated in 3 structures by 0.01 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 3.4-3.8 1068=100, 2.9/311=65, 2981/1.8=60, 1070/3.3=59...(13) 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 2.5-3.3 4.1=100 H ARG 78 - HB3 MET 83 far 0 97 0 - 5.4-7.0 Violated in 0 structures by 0.00 A. Peak 2986 from c13no.peaks (8.25, 1.66, 33.87 ppm; 4.29 A): 1 out of 1 assignment used, quality = 0.97: H MET 83 + HB3 MET 83 OK 97 97 100 100 2.1-3.3 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 2.5-3.2 4.1=100 H ARG 78 - HB2 MET 83 far 0 85 0 - 5.4-7.0 Violated in 0 structures by 0.00 A. Peak 2988 from c13no.peaks (8.24, 2.22, 33.87 ppm; 4.24 A): 1 out of 1 assignment used, quality = 1.00: H MET 83 + HB2 MET 83 OK 100 100 100 100 2.1-3.3 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): 2 out of 3 assignments used, quality = 0.94: HA LYS 80 + HB3 MET 83 OK 90 100 93 98 2.8-4.6 1639/4.2=61, 2991/1.8=58, 2903/4.0=48, 2904/4.1=44...(7) HA LEU 84 + HB3 MET 83 OK 34 71 50 96 3.7-5.1 ~1078=57, ~3000=43, 6.1=42, 2940/2963=33...(8) HA ARG 66 - HB3 MET 83 far 0 96 0 - 7.1-8.8 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 = 0.98: HA LYS 80 + HB2 MET 83 OK 96 100 98 99 3.0-4.5 1639/2977=69, 2990/1.8=57, 2861/3004=52, 2903/4.0=48...(7) HA LEU 84 + HB2 MET 83 OK 35 71 50 99 3.7-5.1 3.0/1078=79, 4.0/3004=58, 2.5/3000=44, 6.1=41...(9) HA ARG 66 - HB2 MET 83 far 0 96 0 - 7.1-8.9 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 5 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 - 4.5-5.4 QD1 LEU 65 - HG LEU 84 far 0 97 0 - 7.1-9.6 QD2 LEU 89 - HG LEU 84 far 0 99 0 - 10.0-11.2 Violated in 0 structures by 0.00 A. Peak 2993 from c13no.peaks (0.28, 1.82, 28.93 ppm; 4.38 A increased from 3.89 A): 1 out of 4 assignments used, quality = 0.92: QD1 LEU 73 + HG LEU 84 OK 92 100 93 100 3.3-4.5 2997/2.1=93, 2939/321=69, ~3067=57, 2940/3.7=53...(14) QD2 LEU 62 - HG LEU 84 far 0 99 0 - 6.7-8.6 HB3 ARG 44 - HG LEU 84 far 0 89 0 - 9.8-13.0 Violated in 1 structures by 0.01 A. Peak 2994 from c13no.peaks (1.76, 0.74, 25.37 ppm; 2.70 A increased from 2.40 A): 2 out of 10 assignments used, quality = 1.00: QB LEU 84 + QD1 LEU 84 OK 100 100 100 100 2.4-2.6 2.3=100 QE MET 83 + QD1 LEU 84 OK 37 93 43 93 2.5-3.1 1636=42, 1635/2997=26, 1782/3067=23, 4.2/3004=21...(16) ?HB3 LEU 73 - QD1 LEU 84 poor 20 28 73 - 2.4-2.8 HG2 ARG 70 - QD1 LEU 84 far 0 92 0 - 3.3-4.7 QD LYS 80 - QD1 LEU 84 far 0 87 0 - 4.8-5.7 HB2 LEU 86 - QD1 LEU 84 far 0 100 0 - 6.3-6.9 HG2 ARG 78 - QD1 LEU 84 far 0 98 0 - 7.8-8.8 QB ARG 48 - QD1 LEU 84 far 0 76 0 - 9.1-10.2 HB2 LEU 62 - QD1 LEU 84 far 0 99 0 - 9.6-10.4 HG LEU 89 - QD1 LEU 84 far 0 63 0 - 10.0-10.7 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 6 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 - 4.6-5.3 HG LEU 86 - QD1 LEU 84 far 0 90 0 - 5.3-8.1 HB3 ARG 74 - QD1 LEU 84 far 0 73 0 - 6.6-7.1 HG3 PRO 112 - QD1 LEU 84 far 0 100 0 - 8.0-8.6 HG2 GLN 91 - QD1 LEU 84 far 0 90 0 - 8.0-9.6 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 1.9-2.3 2.5/2573=44, 2.9/990=39, 1195/2574=29, 3.8/2572=26...(14) 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 4 assignments used, quality = 0.95: QD1 LEU 73 + QD1 LEU 84 OK 95 100 100 95 1.8-2.2 2.1/3067=37, 1918=36, 1919/1933=26, 2993/2.1=24...(15) ?HB3 LEU 73 - QD1 LEU 84 lone 6 39 85 19 2.4-2.8 1635/1636=10, 1777/3067=8, 2969/3004=2 QD2 LEU 62 - QD1 LEU 84 far 0 99 0 - 6.9-7.7 HB3 ARG 44 - QD1 LEU 84 far 0 89 0 - 7.6-9.4 Violated in 0 structures by 0.00 A. Peak 2998 from c13no.peaks (0.89, 1.76, 41.15 ppm; 4.20 A increased from 3.74 A): 1 out of 4 assignments used, quality = 0.83: QG1 VAL 88 + QB LEU 84 OK 83 95 100 87 3.3-4.3 3.9/3015=37, 3.2/3138=31, 2.1/3001=27, 6.5/3011=23...(9) QD2 LEU 86 - QB LEU 84 far 0 100 0 - 5.1-6.8 QG2 VAL 77 - QB LEU 84 far 0 99 0 - 9.4-9.9 Violated in 1 structures by 0.00 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 - 5.0-5.9 HB3 LEU 86 + QB LEU 84 far 0 96 0 - 5.6-5.9 HB3 LEU 89 + QB LEU 84 far 0 89 0 - 7.0-7.3 Violated in 20 structures by 1.28 A. Peak 3000 from c13no.peaks (2.20, 1.76, 41.15 ppm; 5.12 A increased from 4.10 A): 1 out of 3 assignments used, quality = 0.70: HB2 MET 83 + QB LEU 84 OK 70 76 93 100 4.6-5.1 3004/2.3=98, 1078/1079=92, 4.0/3014=63, 6.0=61...(14) HG3 GLU 81 - QB LEU 84 poor 15 76 20 - 4.4-6.2 HG3 GLU 113 - QB LEU 84 far 0 65 0 - 7.6-8.8 Violated in 3 structures by 0.02 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 = 0.91: HB2 LEU 87 + QB LEU 84 OK 70 81 88 100 4.4-5.1 3131/2.5=66, 4.0/3011=57, ~3123=52, 4.4/3015=48...(12) HB VAL 88 + QB LEU 84 OK 70 71 100 98 3.4-4.8 2.1/2998=90, 4.0/3015=52, 3.0/3138=46, 7.3/3011=27 HG2 GLU 67 - QB LEU 84 far 0 68 0 - 7.2-8.5 Violated in 0 structures by 0.00 A. Peak 3002 from c13no.peaks (2.59, 0.74, 25.37 ppm; 4.32 A increased from 3.84 A): 1 out of 3 assignments used, quality = 0.91: HB2 CYS 69 + QD1 LEU 84 OK 91 97 95 99 1.8-4.4 2563=58, 4.3/990=50, 1.8/2560=42, 3005/2.3=41...(13) HG2 MET 83 - QD1 LEU 84 far 0 100 0 - 5.0-5.3 HD3 ARG 44 - QD1 LEU 84 far 0 87 0 - 8.3-10.1 Violated in 3 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 - 7.1-8.0 HG2 GLU 76 + QD1 LEU 84 far 0 57 0 - 8.0-10.3 Violated in 20 structures by 3.41 A. Peak 3004 from c13no.peaks (2.20, 0.74, 25.37 ppm; 3.40 A): 1 out of 4 assignments used, quality = 0.80: HB2 MET 83 + QD1 LEU 84 OK 80 85 98 97 2.4-3.4 1078/1080=47, 4.0/1074=31, 3000/2.3=29, 2977/1636=26...(13) HG3 GLU 81 - QD1 LEU 84 far 0 85 0 - 5.5-7.3 HB VAL 77 - QD1 LEU 84 far 0 97 0 - 9.8-10.6 HG3 GLU 113 - QD1 LEU 84 far 0 76 0 - 9.9-11.0 Violated in 3 structures by 0.01 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 = 0.59: HB2 CYS 69 + QB LEU 84 OK 59 73 85 94 3.3-5.7 3002/2.3=84, ~2560=42, ~2556=40 HG2 MET 83 - QB LEU 84 far 0 87 0 - 6.8-7.0 Violated in 4 structures by 0.03 A. Peak 3006 from c13no.peaks (4.00, 0.74, 25.37 ppm; 3.59 A): 0 out of 3 assignments used, quality = 0.00: HD2 PRO 75 + QD1 LEU 84 far 0 100 0 - 3.9-4.6 HB3 SER 79 + QD1 LEU 84 far 0 99 0 - 6.0-7.4 HA GLN 71 + QD1 LEU 84 far 0 68 0 - 6.1-6.5 Violated in 20 structures by 0.77 A. Peak 3007 from c13no.peaks (4.34, 0.74, 25.37 ppm; 3.95 A): 0 out of 1 assignment used, quality = 0.00: HA PRO 75 + QD1 LEU 84 far 0 99 0 - 4.6-5.2 Violated in 20 structures by 1.14 A. Peak 3008 from c13no.peaks (4.20, 1.76, 41.15 ppm; 4.19 A): 0 out of 2 assignments used, quality = 0.00: HA GLU 67 + QB LEU 84 far 0 93 0 - 5.8-6.8 HA LEU 86 + QB LEU 84 far 0 99 0 - 6.6-6.8 Violated in 20 structures by 1.56 A. Peak 3009 from c13no.peaks (7.20, 1.76, 41.15 ppm; 4.60 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 4.3-4.6 358/1087=74, 383/2.5=74, 361/1079=66, 3023/2.3=59...(15) HZ PHE 47 - QB LEU 84 far 0 90 0 - 5.5-6.5 Violated in 2 structures by 0.01 A. Peak 3011 from c13no.peaks (7.58, 1.76, 41.15 ppm; 4.88 A increased from 4.34 A): 1 out of 1 assignment used, quality = 0.96: H LEU 87 + QB LEU 84 OK 96 97 100 100 4.5-4.9 3017/2.5=79, 363/3009=64, 357/1087=60, 364/3015=54...(13) Violated in 1 structures by 0.00 A. Peak 3012 from c13no.peaks (7.87, 1.76, 41.15 ppm; 3.74 A): 1 out of 3 assignments used, quality = 1.00: H GLU 85 + QB LEU 84 OK 100 100 100 100 2.2-2.8 1087=93, 354/1079=68, 1091/2.3=51, 358/3009=38...(16) H GLN 82 - QB LEU 84 far 0 73 0 - 4.5-5.0 HE21 GLN 71 - QB LEU 84 far 0 97 0 - 8.3-10.1 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 2.2-2.7 1079=99, 3025/2.3=59, 354/1087=44, 3022/321=39...(14) H ARG 78 - QB LEU 84 far 0 68 0 - 9.6-9.9 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 4.2-4.6 353/1079=88, 1074/2.3=74, 356/1087=58, 5.9=51...(12) Violated in 1 structures by 0.00 A. Peak 3015 from c13no.peaks (8.97, 1.76, 41.15 ppm; 5.25 A): 1 out of 1 assignment used, quality = 0.93: H VAL 88 + QB LEU 84 OK 93 93 100 100 3.8-4.1 3020/2.5=77, 3.9/2998=73, 364/3011=67, 362/3009=61...(11) 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 3.8-4.0 383=86, 358/3.6=84, 3009/2.5=78, 361/3.0=70...(13) HZ PHE 47 - HA LEU 84 far 0 73 0 - 5.4-6.0 HD1 TRP 72 - HA LEU 84 far 0 65 0 - 9.7-10.4 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 3.2-3.5 1104/3123=60, 3011/2.5=56, 4.0/3131=48, 357/3.6=45...(11) 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 2 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 - 6.6-7.0 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 1 assignment used, quality = 1.00: H LEU 84 + HA LEU 84 OK 100 100 100 100 2.7-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 3020 from c13no.peaks (8.97, 3.76, 59.70 ppm; 5.03 A): 1 out of 1 assignment used, quality = 0.93: H VAL 88 + HA LEU 84 OK 93 93 100 100 3.3-3.7 1123/3123=75, 3015/2.5=68, 364/3017=62, 4.4/3131=58...(11) 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 3.8-5.2 1087/2.5=97, 5.2=96, 3024/2.1=92, 354/3022=79...(9) HE21 GLN 71 - HG LEU 84 far 0 85 0 - 7.5-10.5 Violated in 1 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 = 1.00: H LEU 84 + HG LEU 84 OK 100 100 100 100 2.0-4.1 1079/321=93, 3025/2.1=90, 5.3=52, 354/3021=43...(11) H ARG 78 - HG LEU 84 far 0 68 0 - 8.4-11.3 Violated in 0 structures by 0.00 A. Peak 3023 from c13no.peaks (7.20, 0.74, 25.37 ppm; 5.14 A increased from 4.57 A): 1 out of 3 assignments used, quality = 0.93: H LEU 86 + QD1 LEU 84 OK 93 93 100 100 4.9-5.1 3009/2.3=82, 358/1091=74, 361/1080=68, 383/4.0=64...(9) HZ PHE 47 - QD1 LEU 84 far 0 73 0 - 5.7-6.6 HD1 TRP 72 - QD1 LEU 84 far 0 65 0 - 7.1-7.9 Violated in 1 structures by 0.00 A. Peak 3024 from c13no.peaks (7.88, 0.74, 25.37 ppm; 4.33 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 4.1-4.3 1091=91, 1087/2.3=90, 354/1080=74, 3021/2.1=54...(14) HE21 GLN 71 - QD1 LEU 84 far 0 85 0 - 6.8-8.3 H ALA 43 - QD1 LEU 84 far 0 73 0 - 9.7-10.5 Violated in 0 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 1.9-2.4 1080=100, 1079/2.3=75, 1078/3004=45, 3022/2.1=44...(17) H ARG 78 - QD1 LEU 84 far 0 68 0 - 7.1-7.5 Violated in 0 structures by 0.00 A. Peak 3026 from c13no.peaks (8.32, 0.74, 25.37 ppm; 4.22 A): 1 out of 2 assignments used, quality = 0.62: H ARG 74 + QD1 LEU 84 OK 62 63 100 99 3.5-4.1 4.6/1933=44, 314/2996=39, 5.5/2997=39, 5.5/3067=36...(15) H GLN 71 - QD1 LEU 84 far 0 93 0 - 4.5-5.2 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 - 5.7-6.4 H LEU 65 + QD1 LEU 84 far 0 60 0 - 7.7-8.5 HE ARG 44 + QD1 LEU 84 far 0 71 0 - 8.5-10.8 Violated in 20 structures by 1.17 A. Peak 3028 from c13no.peaks (0.75, 2.22, 37.34 ppm; 4.27 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 84 + HG3 GLU 81 far 0 96 0 - 5.5-7.3 QD1 LEU 87 + HG3 GLU 81 far 0 96 0 - 8.6-9.6 Violated in 20 structures by 2.18 A. Peak 3029 from c13no.peaks (0.75, 2.42, 37.34 ppm; 4.31 A): 0 out of 8 assignments used, quality = 0.00: QD1 LEU 87 + HG2 GLU 85 far 0 58 0 - 5.1-5.4 QD1 LEU 84 + HG2 GLU 85 far 0 58 0 - 5.6-6.4 QD1 LEU 84 + HG2 GLU 81 far 0 96 0 - 5.7-7.2 QD2 LEU 89 + HG2 GLU 85 far 0 56 0 - 6.7-7.9 QD1 LEU 87 + HG2 GLU 81 far 0 96 0 - 8.4-9.8 QD1 LEU 65 + HG2 GLU 85 far 0 65 0 - 9.0-11.0 QD1 LEU 65 + HG2 GLU 81 far 0 100 0 - 9.5-13.0 Violated in 20 structures by 0.39 A. Peak 3030 from c13no.peaks (0.91, 2.26, 37.34 ppm; 4.03 A): 1 out of 3 assignments used, quality = 0.63: QD2 LEU 86 + HG3 GLU 85 OK 63 68 100 92 1.9-3.3 3031/1.8=67, 2.1/3057=48, 1098/5.1=27, 7.3/3037=16...(6) QG1 VAL 88 - HG3 GLU 85 far 0 98 0 - 4.5-6.8 QD1 LEU 93 - HG3 GLU 85 far 0 85 0 - 8.1-10.0 Violated in 0 structures by 0.00 A. Peak 3031 from c13no.peaks (0.91, 2.39, 37.34 ppm; 4.35 A): 1 out of 6 assignments used, quality = 0.66: QD2 LEU 86 + HG2 GLU 85 OK 66 68 100 97 1.8-4.2 3030/1.8=85, ~3057=44, 1098/5.1=32, 827/6.8=18...(6) QG1 VAL 88 - HG2 GLU 85 far 0 98 0 - 4.8-6.9 QG1 VAL 88 - HG2 GLU 81 far 0 61 0 - 6.4-9.6 QD2 LEU 86 - HG2 GLU 81 far 0 37 0 - 6.7-9.8 QD1 LEU 93 - HG2 GLU 85 far 0 85 0 - 9.5-11.3 Violated in 0 structures by 0.00 A. Peak 3032 from c13no.peaks (0.92, 4.07, 59.70 ppm; 3.76 A): 1 out of 3 assignments used, quality = 0.85: QG1 VAL 88 + HA GLU 85 OK 85 90 100 94 1.8-3.8 2.1/3151=72, 3033/2.5=42, 3.9/3045=41, ~1089=27...(6) QD1 LEU 93 - HA GLU 85 far 0 96 0 - 8.1-9.5 Violated in 1 structures by 0.00 A. Peak 3033 from c13no.peaks (0.92, 2.12, 30.55 ppm; 4.87 A increased from 4.59 A): 1 out of 4 assignments used, quality = 0.89: QG1 VAL 88 + QB GLU 85 OK 89 90 100 99 3.2-4.9 3032/2.5=90, ~3151=63, ~1089=43, 2998/5.1=17...(6) QD1 LEU 93 - QB GLU 85 far 0 96 0 - 7.7-9.0 QD2 LEU 118 - QB GLU 85 far 0 99 0 - 9.4-10.0 Violated in 2 structures by 0.00 A. Peak 3034 from c13no.peaks (4.46, 2.39, 37.34 ppm; 4.82 A): 0 out of 4 assignments used, quality = 0.00: HB2 SER 79 - HG2 GLU 81 poor 11 52 48 46 2.4-8.0 342/4.9=20, 7.9/294=15, 344/5.1=14, 331/8.1=7 HA SER 79 - HG2 GLU 81 far 8 52 15 - 4.7-7.9 HB2 SER 79 - HG2 GLU 85 far 0 89 0 - 6.2-8.4 HA SER 79 - HG2 GLU 85 far 0 89 0 - 8.5-9.8 Violated in 9 structures by 0.44 A. Peak 3035 from c13no.peaks (4.46, 2.26, 37.34 ppm; 4.91 A): 0 out of 1 assignment used, quality = 0.00: HB2 SER 79 + HG3 GLU 85 far 0 89 0 - 7.9-10.1 Violated in 20 structures by 4.21 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 - 7.4-8.7 Violated in 20 structures by 3.61 A. Peak 3037 from c13no.peaks (7.85, 2.26, 37.34 ppm; 4.15 A increased from 3.91 A): 1 out of 3 assignments used, quality = 0.81: H GLU 85 + HG3 GLU 85 OK 81 83 100 98 3.5-4.1 1085/1.8=79, 5.0=59, 358/5.1=35, 7.3/3030=18...(10) H GLN 82 - HG3 GLU 85 far 0 100 0 - 5.9-7.2 H GLU 114 - HG3 GLU 85 far 0 76 0 - 8.0-9.2 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 - 9.1-10.1 Violated in 20 structures by 5.08 A. Peak 3040 from c13no.peaks (7.86, 2.39, 37.34 ppm; 3.57 A): 2 out of 4 assignments used, quality = 0.94: H GLU 85 + HG2 GLU 85 OK 91 96 100 96 2.4-3.2 1085=75, 3037/1.8=55, 358/5.1=28, 1087/7.0=13...(9) H GLN 82 + HG2 GLU 81 OK 30 60 53 95 2.2-5.2 2914/1.8=48, 1062/3.0=47, 4.9=38, 335/5.1=29...(10) H GLN 82 - HG2 GLU 85 far 0 97 0 - 4.2-5.9 H GLU 85 - HG2 GLU 81 far 0 58 0 - 5.3-6.6 Violated in 0 structures by 0.00 A. Peak 3041 from c13no.peaks (7.46, 2.12, 30.55 ppm; 4.20 A): 0 out of 1 assignment used, quality = 0.00: H SER 111 + QB GLU 85 far 0 99 0 - 6.7-7.5 Violated in 20 structures by 3.08 A. Peak 3042 from c13no.peaks (7.84, 2.12, 30.55 ppm; 3.89 A): 1 out of 3 assignments used, quality = 0.65: H GLU 85 + QB GLU 85 OK 65 65 100 100 2.1-2.4 3.4=100 H GLN 82 - QB GLU 85 far 0 100 0 - 4.4-5.1 H GLU 114 - QB GLU 85 far 0 90 0 - 6.2-6.6 Violated in 0 structures by 0.00 A. Peak 3043 from c13no.peaks (8.93, 2.12, 30.55 ppm; 5.06 A increased from 4.76 A): 0 out of 2 assignments used, quality = 0.00: H GLU 113 - QB GLU 85 lone 11 100 100 11 4.2-4.9 5.0/3784=11 H GLY 110 - QB GLU 85 far 0 99 0 - 8.8-9.6 Violated in 0 structures by 0.00 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 - 6.7-7.2 H GLU 114 - HA GLU 85 far 0 76 0 - 7.5-7.9 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 3.5-4.0 372=98, 1121/3151=62, 3.9/3032=52, 362/3.6=47...(13) Violated in 0 structures by 0.00 A. Peak 3046 from c13no.peaks (1.33, 4.19, 58.51 ppm; 3.63 A): 1 out of 4 assignments used, quality = 0.99: HB3 LEU 86 + HA LEU 86 OK 99 99 100 100 2.9-3.0 2.9=100 HB3 LEU 89 - HA LEU 86 poor 20 100 20 - 3.3-4.2 HB3 LEU 65 - HA LEU 86 far 0 89 0 - 9.3-10.4 HB3 LEU 62 - HA LEU 86 far 0 87 0 - 9.8-12.1 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 2.1-2.5 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 4 assignments used, quality = 1.00: QD2 LEU 86 + HB3 LEU 86 OK 100 100 100 100 2.2-3.2 3.1=100 QG1 VAL 88 - HB3 LEU 86 far 0 83 0 - 5.6-7.5 QG2 VAL 77 - HB3 LEU 86 far 0 100 0 - 9.4-10.1 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 5 assignments used, quality = 0.00: QD1 LEU 87 + QD2 LEU 86 far 0 99 0 - 3.6-4.5 QD1 LEU 84 + QD2 LEU 86 far 0 99 0 - 5.1-6.8 QD2 LEU 89 + QD2 LEU 86 far 0 99 0 - 5.9-6.9 QD1 LEU 65 + QD2 LEU 86 far 0 99 0 - 8.4-10.7 Violated in 20 structures by 1.69 A. Peak 3050 from c13no.peaks (1.81, 0.89, 23.10 ppm; 2.75 A): 1 out of 8 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 16 54 30 - 2.3-3.0 HG2 ARG 123 - QD2 LEU 122 poor 16 72 23 - 2.4-5.4 HB ILE 100 - QD2 LEU 122 far 0 77 0 - 4.6-5.1 HB3 ARG 124 - QD2 LEU 122 far 0 71 0 - 5.8-7.5 HG3 PRO 112 - QD2 LEU 86 far 0 97 0 - 5.9-7.9 HG LEU 84 - QD2 LEU 86 far 0 99 0 - 6.4-9.0 HG LEU 87 - QD2 LEU 86 far 0 100 0 - 6.5-7.2 Violated in 0 structures by 0.00 A. Peak 3051 from c13no.peaks (1.34, 0.89, 23.10 ppm; 3.39 A): 1 out of 7 assignments used, quality = 1.00: HB3 LEU 86 + QD2 LEU 86 OK 100 100 100 100 2.2-3.2 3.1=100 HB3 LEU 89 - QD2 LEU 86 far 0 99 0 - 4.8-5.6 HB3 LEU 65 - QD2 LEU 86 far 0 98 0 - 9.2-10.9 HB3 LEU 62 - QD2 LEU 86 far 0 68 0 - 9.2-11.9 HB3 LEU 93 - QD2 LEU 122 far 0 40 0 - 9.7-11.8 HB3 LEU 93 - QD2 LEU 86 far 0 60 0 - 10.0-12.0 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 6 assignments used, quality = 0.00: QG GLU 125 + QD2 LEU 122 far 2 78 3 - 3.7-9.6 HB2 PRO 126 + QD2 LEU 122 far 0 76 0 - 5.0-13.5 HG2 PRO 97 + QD2 LEU 122 far 0 56 0 - 5.5-5.8 HB2 LEU 87 + QD2 LEU 86 far 0 78 0 - 5.9-6.8 HB VAL 88 + QD2 LEU 86 far 0 87 0 - 6.0-8.8 QB GLN 107 + QD2 LEU 122 far 0 76 0 - 6.9-8.4 Violated in 19 structures by 1.07 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 2.1-2.5 3.1=100 HB3 LEU 89 - QD1 LEU 86 far 0 99 0 - 6.6-7.2 HB3 LEU 65 - QD1 LEU 86 far 0 98 0 - 9.9-10.8 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 4 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 - 5.5-6.2 HG LEU 84 - QD1 LEU 86 far 0 99 0 - 6.6-8.6 HG3 PRO 112 - QD1 LEU 86 far 0 97 0 - 8.1-9.4 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 6 assignments used, quality = 0.98: HB2 LEU 86 + QD1 LEU 86 OK 98 99 100 98 2.1-2.6 3.1=83, 3.2/3080=29, ~827=19, 1109/4.7=19...(16) QE MET 83 - QD1 LEU 86 far 0 100 0 - 4.5-5.6 QB LEU 84 - QD1 LEU 86 far 0 90 0 - 5.8-6.9 HG2 ARG 78 - QD1 LEU 86 far 0 100 0 - 6.1-6.9 HG2 ARG 70 - QD1 LEU 86 far 0 65 0 - 9.6-11.3 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 = 0.88: HG3 MET 83 + QD1 LEU 86 OK 88 99 100 89 2.5-3.8 1.8/3058=65, 4.1/3062=53, 2803/2809=20, 2954/6.9=10 QG GLU 90 - QD1 LEU 86 far 0 89 0 - 5.8-8.9 Violated in 0 structures by 0.00 A. Peak 3057 from c13no.peaks (2.26, 0.67, 25.37 ppm; 5.05 A increased from 4.04 A): 1 out of 3 assignments used, quality = 0.90: HG3 GLU 85 + QD1 LEU 86 OK 90 100 90 100 4.0-5.3 3030/2.1=94, ~3031=68, 5.1/3080=57, 3037/7.3=30...(6) HB2 LEU 89 - QD1 LEU 86 far 0 99 0 - 6.4-7.3 HG3 GLU 76 - QD1 LEU 86 far 0 68 0 - 9.9-12.8 Violated in 4 structures by 0.03 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 2.9-4.0 1.8/3056=88, 4.1/3062=64, 2948/6.9=8, 2948/8.9=5 HB2 CYS 69 - QD1 LEU 86 far 0 87 0 - 6.9-9.4 HD3 ARG 44 - QD1 LEU 86 far 0 97 0 - 9.2-11.9 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 1 assignment used, quality = 0.00: HD3 ARG 78 + QD1 LEU 86 far 0 83 0 - 4.5-5.1 Violated in 20 structures by 0.92 A. Peak 3060 from c13no.peaks (3.09, 0.67, 25.37 ppm; 4.98 A increased from 3.99 A): 1 out of 4 assignments used, quality = 0.63: HD2 ARG 78 + QD1 LEU 86 OK 63 68 100 93 4.0-4.8 1.8/2801=73, 2809=64, 2803/3056=25 HA CYS 69 - QD1 LEU 86 far 0 65 0 - 8.6-10.5 HE2 LYS 80 - QD1 LEU 86 far 0 99 0 - 9.4-11.1 HD2 ARG 66 - QD1 LEU 86 far 0 100 0 - 10.0-13.5 Violated in 0 structures by 0.00 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 - 7.3-8.5 HD2 ARG 70 + QD1 LEU 86 far 0 100 0 - 9.3-13.0 Violated in 20 structures by 4.22 A. Peak 3062 from c13no.peaks (3.68, 0.67, 25.37 ppm; 3.66 A): 1 out of 1 assignment used, quality = 0.82: HA MET 83 + QD1 LEU 86 OK 82 90 100 91 1.9-3.3 2975/2.1=47, 382/3080=39, 4.1/3056=37, 4.1/3058=32...(7) Violated in 0 structures by 0.00 A. Peak 3063 from c13no.peaks (1.77, 1.34, 41.68 ppm; 3.07 A): 1 out of 5 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 - 5.6-5.9 QE MET 83 - HB3 LEU 86 far 0 100 0 - 5.8-6.2 HG2 ARG 78 - HB3 LEU 86 far 0 100 0 - 9.3-10.6 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 5 assignments used, quality = 0.95: HG LEU 86 + HB3 LEU 86 OK 95 95 100 100 2.4-3.0 2.9=100 HG LEU 87 - HB3 LEU 86 far 0 97 0 - 4.7-5.6 HG LEU 84 - HB3 LEU 86 far 0 100 0 - 6.8-7.7 HG3 PRO 112 - HB3 LEU 86 far 0 100 0 - 8.1-9.1 HG2 GLN 91 - HB3 LEU 86 far 0 85 0 - 10.0-11.8 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 = 0.71: QD2 LEU 73 + HB3 LEU 86 OK 71 83 100 85 4.1-4.5 1788/1108=46, ~1100=33, 3134/6.6=25, 3133/6.6=25...(6) Violated in 0 structures by 0.00 A. Peak 3066 from c13no.peaks (-0.64, 1.81, 27.63 ppm; 4.41 A): 0 out of 1 assignment used, quality = 0.00: QD2 LEU 73 + HG LEU 86 far 0 100 0 - 4.9-6.7 Violated in 20 structures by 1.70 A. Peak 3067 from c13no.peaks (-0.64, 0.74, 25.37 ppm; 3.69 A increased from 3.47 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + QD1 LEU 84 OK 100 100 100 100 3.2-3.6 2.1/2997=84, 3.1/1933=49, 1782/1636=39, ~2993=34...(18) Violated in 1 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 - 3.5-4.5 Violated in 20 structures by 1.09 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 - 5.5-6.6 HB3 LEU 65 - HB2 LEU 86 far 0 95 0 - 9.9-11.1 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 2.1-2.7 3.2=100 HZ PHE 47 - HB3 LEU 86 far 0 95 0 - 6.8-7.6 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 - 6.0-7.4 QE PHE 47 + HB3 LEU 86 far 0 87 0 - 6.9-7.7 HZ2 TRP 72 + HB3 LEU 86 far 0 78 0 - 7.6-9.0 Violated in 20 structures by 1.38 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 3.4-3.6 3.2=100 HZ PHE 47 - HB2 LEU 86 far 0 83 0 - 7.0-8.0 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 - 6.1-7.5 QE PHE 47 + HB2 LEU 86 far 0 97 0 - 7.0-8.0 HZ2 TRP 72 + HB2 LEU 86 far 0 93 0 - 7.7-9.2 Violated in 20 structures by 1.29 A. Peak 3075 from c13no.peaks (7.19, 1.81, 27.63 ppm; 4.18 A increased from 3.52 A): 1 out of 2 assignments used, quality = 1.00: H LEU 86 + HG LEU 86 OK 100 100 100 100 2.1-4.2 1098/2.1=83, 3.0/337=78, 1099/2.1=76, 5.0=59...(16) HZ PHE 47 - HG LEU 86 far 0 95 0 - 8.5-9.5 Violated in 4 structures by 0.01 A. Peak 3076 from c13no.peaks (7.57, 1.81, 27.63 ppm; 5.30 A increased from 4.46 A): 1 out of 1 assignment used, quality = 1.00: H LEU 87 + HG LEU 86 OK 100 100 100 100 3.9-5.1 1109/2.9=94, 5.4=92, 3.6/337=91, 1108/2.9=89...(11) Violated in 0 structures by 0.00 A. Peak 3077 from c13no.peaks (7.19, 0.89, 23.10 ppm; 3.84 A increased from 3.61 A): 1 out of 2 assignments used, quality = 1.00: H LEU 86 + QD2 LEU 86 OK 100 100 100 100 1.8-3.6 1098=100, 3.0/827=75, 1099/2.1=67, 3075/2.1=61...(19) HZ PHE 47 - QD2 LEU 86 far 0 95 0 - 7.9-8.5 Violated in 0 structures by 0.00 A. Peak 3078 from c13no.peaks (7.38, 0.89, 23.10 ppm; 4.06 A): 0 out of 5 assignments used, quality = 0.00: H ILE 100 + QD2 LEU 122 far 0 63 0 - 4.6-5.4 H ARG 103 + QD2 LEU 122 far 0 54 0 - 4.7-5.5 HH2 TRP 72 + QD2 LEU 86 far 0 85 0 - 7.7-8.7 QE PHE 47 + QD2 LEU 86 far 0 97 0 - 7.8-8.5 HZ2 TRP 72 + QD2 LEU 86 far 0 93 0 - 8.9-9.9 Violated in 20 structures by 0.55 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 - 3.7-5.1 H ARG 78 + QD2 LEU 86 far 0 73 0 - 8.3-10.3 H ARG 108 + QD2 LEU 122 far 0 68 0 - 9.0-10.1 H LEU 73 + QD2 LEU 86 far 0 97 0 - 9.2-10.8 Violated in 20 structures by 1.17 A. Peak 3080 from c13no.peaks (7.19, 0.67, 25.37 ppm; 3.98 A increased from 3.74 A): 1 out of 2 assignments used, quality = 1.00: H LEU 86 + QD1 LEU 86 OK 100 100 100 100 3.3-4.0 1099=97, 1098/2.1=79, 3.2/3055=74, 3075/2.1=66...(20) HZ PHE 47 - QD1 LEU 86 far 0 95 0 - 8.0-8.5 Violated in 2 structures by 0.00 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 - 7.0-8.3 QE PHE 47 + QD1 LEU 86 far 0 95 0 - 7.6-8.3 H TRP 72 + QD1 LEU 86 far 0 97 0 - 9.8-11.1 Violated in 20 structures by 2.28 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 4.0-4.6 4.7=100 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 2.3-2.8 4.1=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 2.9-3.6 4.1=100 Violated in 0 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 - 7.2-7.6 QE PHE 47 - HA LEU 86 far 0 95 0 - 7.7-8.1 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 - 7.4-7.7 Violated in 0 structures by 0.00 A. Peak 3087 from c13no.peaks (7.77, 4.19, 58.51 ppm; 5.46 A increased from 4.37 A): 1 out of 1 assignment used, quality = 0.73: H GLU 90 + HA LEU 86 OK 73 73 100 100 4.5-5.3 408=70, 412/3088=70, 4.6/1886=65, 4.6/1888=63...(7) Violated in 0 structures by 0.00 A. Peak 3088 from c13no.peaks (8.52, 4.19, 58.51 ppm; 4.40 A): 1 out of 3 assignments used, quality = 0.94: H LEU 89 + HA LEU 86 OK 94 97 100 97 4.1-4.2 366/3.6=53, 1131/1886=53, 4.0/1888=48, 404/408=41...(8) H GLN 101 - HA ARG 103 far 0 47 0 - 6.8-7.1 H GLY 127 - HA ARG 103 far 0 34 0 - 9.5-22.9 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 = 0.78: HZ3 TRP 72 + QD2 LEU 87 OK 78 78 100 100 3.1-3.6 2.4/204=75, 215=69, ~205=36, 4.3/192=35...(10) HE3 TRP 72 - QD2 LEU 87 far 0 99 0 - 5.1-5.6 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 2.1-2.5 204=100, 205/2.1=51, 2.4/3089=50, 203/2.1=45...(9) QE PHE 47 - QD2 LEU 87 far 5 65 8 - 3.3-4.2 H GLU 67 - QD2 LEU 87 far 0 99 0 - 10.0-10.8 Violated in 0 structures by 0.00 A. Peak 3091 from c13no.peaks (7.58, 1.00, 24.39 ppm; 3.60 A): 1 out of 1 assignment used, quality = 0.97: H LEU 87 + QD2 LEU 87 OK 97 97 100 100 2.7-3.2 1106=89, 1104/2.1=68, 3.0/847=63, 1110/3.1=55...(17) 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 = 0.96: H GLU 90 + QD2 LEU 87 OK 96 100 100 96 4.7-5.0 407/847=75, 367/3093=49, 408/6.3=33, 404/7.5=28...(6) Violated in 1 structures by 0.00 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 4.4-4.5 1123/2.1=87, 5.0=82, 3.6/847=80, 1119/3.1=75...(19) Violated in 0 structures by 0.00 A. Peak 3094 from c13no.peaks (7.14, 0.74, 27.63 ppm; 4.97 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 4.4-5.0 4.3/205=67, ~3089=65, ~215=63, 2.5/216=39...(6) Violated in 2 structures by 0.00 A. Peak 3095 from c13no.peaks (7.39, 0.74, 27.63 ppm; 4.35 A): 1 out of 4 assignments used, quality = 0.97: HH2 TRP 72 + QD1 LEU 87 OK 97 97 100 100 3.0-3.9 205=97, 204/2.1=92, 203/2.1=75, 207/3133=55...(11) QE PHE 47 - QD1 LEU 87 far 13 85 15 - 4.0-4.9 HZ2 TRP 72 - QD1 LEU 87 far 0 76 0 - 4.5-5.1 H GLU 67 - QD1 LEU 87 far 0 100 0 - 8.2-9.0 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 1 assignment used, quality = 1.00: H LEU 87 + QD1 LEU 87 OK 100 100 100 100 1.8-2.0 1104=99, 1106/2.1=73, 3100/2.1=64, 1110/3.1=63...(18) 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 2 assignments used, quality = 0.88: H LEU 84 + QD1 LEU 87 OK 88 89 100 100 3.9-4.3 3.0/3123=87, 1081/3115=53, 1082/3133=43, ~3128=40...(11) H ARG 78 - QD1 LEU 87 far 0 100 0 - 8.5-9.0 Violated in 0 structures by 0.00 A. Peak 3098 from c13no.peaks (8.97, 0.74, 27.63 ppm; 4.57 A): 1 out of 1 assignment used, quality = 0.97: H VAL 88 + QD1 LEU 87 OK 97 97 100 100 3.3-3.7 1123=97, 364/1104=75, 1119/3.1=73, 3093/2.1=73...(21) 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 = 0.92: HZ PHE 47 + HG LEU 87 OK 92 92 100 100 4.3-4.7 296=91, 290/3.0=74, 3103/3.0=65, 292/2.1=53...(9) H LEU 86 - HG LEU 87 far 0 100 0 - 6.2-6.4 HD1 TRP 72 - HG LEU 87 far 0 87 0 - 7.4-7.8 Violated in 0 structures by 0.00 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 3.8-4.0 1104/2.1=83, 1106/2.1=79, 1110/3.0=72, 3.0/347=66...(17) 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 4.8-4.9 1123/2.1=92, 1119/3.0=84, 3093/2.1=83, 5.4=81...(17) Violated in 0 structures by 0.00 A. Peak 3103 from c13no.peaks (7.20, 1.69, 42.26 ppm; 4.97 A): 1 out of 3 assignments used, quality = 0.92: HZ PHE 47 + HB3 LEU 87 OK 92 92 100 100 2.0-2.7 290/1.8=89, 3099/3.0=69, 321/4.4=52, 288=47...(9) H LEU 86 - HB3 LEU 87 far 0 100 0 - 6.1-6.5 HD1 TRP 72 - HB3 LEU 87 far 0 87 0 - 9.0-9.7 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 3.3-3.7 4.4=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 = 0.88: HZ PHE 47 + HB2 LEU 87 OK 78 78 100 100 2.7-3.1 3103/1.8=74, 290=72, 3099/3.0=63, 321/4.4=42...(9) H LEU 86 + HB2 LEU 87 OK 45 96 48 100 4.7-5.2 363/1110=83, 1097/3.1=56, 362/3107=53, 383/3131=53...(14) HD1 TRP 72 - HB2 LEU 87 far 0 71 0 - 9.3-9.7 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 2.4-2.6 4.0=100 Violated in 0 structures by 0.00 A. Peak 3107 from c13no.peaks (8.96, 2.33, 42.26 ppm; 4.34 A): 1 out of 1 assignment used, quality = 1.00: H VAL 88 + HB2 LEU 87 OK 100 100 100 100 2.3-2.5 4.4=92, 1119/1.8=89, 364/1110=70, 1123/3.1=68...(20) 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 4.0=100 Violated in 0 structures by 0.00 A. Peak 3109 from c13no.peaks (0.74, 1.00, 24.39 ppm; 2.60 A): 1 out of 6 assignments used, quality = 1.00: QD1 LEU 87 + QD2 LEU 87 OK 100 100 100 100 2.0-2.1 2.1=100 QD1 LEU 84 - QD2 LEU 87 far 0 100 0 - 5.2-5.6 QD2 LEU 89 - QD2 LEU 87 far 0 100 0 - 7.0-7.3 QD1 LEU 65 - QD2 LEU 87 far 0 96 0 - 7.2-8.6 QD2 LEU 45 - QD2 LEU 87 far 0 96 0 - 8.0-10.5 Violated in 0 structures by 0.00 A. Peak 3110 from c13no.peaks (0.27, 1.00, 24.39 ppm; 3.71 A increased from 3.13 A): 1 out of 4 assignments used, quality = 0.99: QD1 LEU 73 + QD2 LEU 87 OK 99 99 100 100 3.2-3.7 3115/2.1=87, 2.1/3134=71, 3125/2.1=50, ~3133=41...(14) HB3 ARG 44 - QD2 LEU 87 far 0 81 0 - 6.2-8.4 QD2 LEU 62 - QD2 LEU 87 far 0 96 0 - 7.7-8.4 Violated in 1 structures by 0.00 A. Peak 3111 from c13no.peaks (1.80, 1.00, 24.39 ppm; 3.04 A): 1 out of 5 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 0 100 0 - 4.4-5.5 QB ARG 48 - QD2 LEU 87 far 0 81 0 - 6.2-7.2 HG LEU 84 - QD2 LEU 87 far 0 92 0 - 6.9-8.0 HG3 PRO 112 - QD2 LEU 87 far 0 87 0 - 8.9-9.4 Violated in 0 structures by 0.00 A. Peak 3113 from c13no.peaks (2.33, 1.00, 24.39 ppm; 3.52 A): 1 out of 2 assignments used, quality = 1.00: HB2 LEU 87 + QD2 LEU 87 OK 100 100 100 100 3.2-3.2 3.1=100 HB VAL 88 - QD2 LEU 87 far 0 100 0 - 6.4-7.3 Violated in 0 structures by 0.00 A. Peak 3114 from c13no.peaks (1.76, 1.00, 24.39 ppm; 3.46 A increased from 3.08 A): 1 out of 8 assignments used, quality = 0.92: HB2 LEU 86 + QD2 LEU 87 OK 92 98 100 94 2.3-3.5 3117/2.1=70, 4.1/3091=37, 3.2/1097=27, 5.4/847=25...(8) QE MET 83 - QD2 LEU 87 far 0 87 0 - 5.8-6.4 QB LEU 84 - QD2 LEU 87 far 0 100 0 - 6.2-6.5 QB ARG 48 - QD2 LEU 87 far 0 65 0 - 6.2-7.2 HG LEU 89 - QD2 LEU 87 far 0 73 0 - 6.8-8.0 HG2 ARG 78 - QD2 LEU 87 far 0 95 0 - 9.6-10.9 HG2 ARG 70 - QD2 LEU 87 far 0 97 0 - 9.7-10.7 Violated in 1 structures by 0.00 A. Peak 3115 from c13no.peaks (0.27, 0.74, 27.63 ppm; 2.92 A): 1 out of 4 assignments used, quality = 0.97: QD1 LEU 73 + QD1 LEU 87 OK 97 99 100 98 1.7-1.8 3110/2.1=42, 2.1/3133=41, 1918=36, 3125/2.1=27...(19) HB3 ARG 44 - QD1 LEU 87 far 0 81 0 - 6.7-8.5 QD2 LEU 62 - QD1 LEU 87 far 0 96 0 - 7.0-7.6 Violated in 0 structures by 0.00 A. Peak 3116 from c13no.peaks (1.00, 0.74, 27.63 ppm; 2.91 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 87 + QD1 LEU 87 OK 100 100 100 100 2.0-2.1 2.1=100 HG LEU 65 - QD1 LEU 87 far 0 63 0 - 7.5-9.5 Violated in 0 structures by 0.00 A. Peak 3117 from c13no.peaks (1.76, 0.74, 27.63 ppm; 3.31 A increased from 3.12 A): 1 out of 9 assignments used, quality = 0.88: HB2 LEU 86 + QD1 LEU 87 OK 88 98 100 90 2.4-3.3 3114/2.1=62, 4.1/1104=35, 5.4/348=21, ~1097=17...(9) QE MET 83 - QD1 LEU 87 far 0 87 0 - 3.9-4.5 QB LEU 84 - QD1 LEU 87 far 0 100 0 - 4.0-4.4 HG LEU 89 - QD1 LEU 87 far 0 73 0 - 7.4-8.2 HG2 ARG 70 - QD1 LEU 87 far 0 97 0 - 7.4-8.4 QB ARG 48 - QD1 LEU 87 far 0 65 0 - 7.6-8.7 HG2 ARG 78 - QD1 LEU 87 far 0 95 0 - 7.9-9.3 QD LYS 80 - QD1 LEU 87 far 0 93 0 - 8.3-9.4 Violated in 1 structures by 0.00 A. Peak 3121 from c13no.peaks (1.80, 0.74, 27.63 ppm; 3.09 A): 1 out of 6 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 0 100 0 - 3.5-4.7 HG LEU 84 - QD1 LEU 87 far 0 92 0 - 4.5-5.4 QB ARG 48 - QD1 LEU 87 far 0 81 0 - 7.6-8.7 HG3 PRO 112 - QD1 LEU 87 far 0 87 0 - 7.8-8.4 HB3 ARG 74 - QD1 LEU 87 far 0 99 0 - 8.9-9.4 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 2 assignments used, quality = 0.99: HB2 LEU 87 + QD1 LEU 87 OK 99 99 100 100 2.1-2.2 3.1=100 HB VAL 88 - QD1 LEU 87 far 0 97 0 - 5.2-6.6 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 = 0.97: HA LEU 84 + QD1 LEU 87 OK 97 100 100 97 2.2-2.6 318=50, 2940/3115=36, 3.0/3097=33, 3131/3.1=31...(15) HA LEU 62 - QD1 LEU 87 far 0 81 0 - 9.0-9.7 HA LEU 45 - QD1 LEU 87 far 0 100 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 3124 from c13no.peaks (3.76, 1.00, 24.39 ppm; 4.07 A): 0 out of 5 assignments used, quality = 0.00: HA LEU 84 + QD2 LEU 87 far 0 100 0 - 4.9-5.2 HA3 GLY 94 + QD2 LEU 87 far 0 100 0 - 8.4-9.4 HA LEU 45 + QD2 LEU 87 far 0 100 0 - 8.7-9.5 HA2 GLY 94 + QD2 LEU 87 far 0 63 0 - 9.7-10.6 HA LEU 62 + QD2 LEU 87 far 0 81 0 - 9.8-10.7 Violated in 20 structures by 0.93 A. Peak 3125 from c13no.peaks (0.27, 1.81, 26.98 ppm; 4.51 A): 1 out of 4 assignments used, quality = 0.99: QD1 LEU 73 + HG LEU 87 OK 99 99 100 100 1.9-2.7 3115/2.1=99, 3110/2.1=90, 2.1/3132=74, ~3134=61...(16) HB3 ARG 44 - HG LEU 87 far 0 81 0 - 6.1-8.4 QD2 LEU 62 - HG LEU 87 far 0 96 0 - 9.0-9.7 Violated in 0 structures by 0.00 A. Peak 3126 from c13no.peaks (0.74, 1.81, 26.98 ppm; 3.17 A): 1 out of 6 assignments used, quality = 1.00: QD1 LEU 87 + HG LEU 87 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 84 - HG LEU 87 far 0 100 0 - 4.6-5.3 QD1 LEU 65 - HG LEU 87 far 0 96 0 - 8.2-9.6 QD2 LEU 45 - HG LEU 87 far 0 96 0 - 8.9-11.6 QD2 LEU 89 - HG LEU 87 far 0 100 0 - 9.4-9.6 Violated in 0 structures by 0.00 A. Peak 3127 from c13no.peaks (1.00, 1.81, 26.98 ppm; 3.74 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 87 + HG LEU 87 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 65 - HG LEU 87 far 0 63 0 - 8.7-11.0 Violated in 0 structures by 0.00 A. Peak 3128 from c13no.peaks (3.77, 1.81, 26.98 ppm; 5.10 A increased from 4.53 A): 1 out of 3 assignments used, quality = 1.00: HA LEU 84 + HG LEU 87 OK 100 100 100 100 4.4-5.0 3123/2.1=98, 3131/3.0=78, 2940/3125=59, 3017/3100=53...(9) HA LYS 80 - HG LEU 87 far 0 73 0 - 8.7-10.2 HA LEU 45 - HG LEU 87 far 0 100 0 - 9.3-10.4 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 3 assignments used, quality = 0.00: HG LEU 89 + HB2 LEU 87 far 0 97 0 - 8.2-9.1 HG2 ARG 70 + HB2 LEU 87 far 0 73 0 - 8.9-10.5 Violated in 20 structures by 2.53 A. Peak 3130 from c13no.peaks (0.28, 2.33, 42.26 ppm; 5.21 A): 1 out of 4 assignments used, quality = 1.00: QD1 LEU 73 + HB2 LEU 87 OK 100 100 100 100 2.5-3.2 3115/3.1=96, 3110/3.1=88, 3125/3.0=79, 1103/1110=71...(14) QD2 LEU 62 - HB2 LEU 87 far 0 99 0 - 6.9-7.6 HB3 ARG 44 - HB2 LEU 87 far 0 92 0 - 7.7-10.0 Violated in 0 structures by 0.00 A. Peak 3131 from c13no.peaks (3.77, 2.33, 42.26 ppm; 4.41 A): 1 out of 4 assignments used, quality = 0.96: HA LEU 84 + HB2 LEU 87 OK 96 97 100 99 3.0-3.7 3123/3.1=69, 3017/4.0=50, 3128/3.0=50, 3020/4.4=39...(8) HA ARG 66 - HB2 LEU 87 far 0 65 0 - 5.2-6.3 HA LYS 80 - HB2 LEU 87 far 0 89 0 - 8.0-9.6 HA LEU 62 - HB2 LEU 87 far 0 99 0 - 8.5-9.4 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 2.6-3.5 3134/2.1=91, 3133/2.1=89, 2.1/3125=74, ~3115=70...(12) 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 1.7-1.9 2.1/3115=88, 3134/2.1=73, 1932=63, 3132/2.1=51...(19) Violated in 0 structures by 0.00 A. Peak 3134 from c13no.peaks (-0.64, 1.00, 24.39 ppm; 3.62 A increased from 3.40 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + QD2 LEU 87 OK 100 100 100 100 2.9-3.5 2.1/3110=66, 3133/2.1=64, 3132/2.1=47, ~3115=46...(14) 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 7 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 - 6.0-8.8 QD2 LEU 118 - HB2 PRO 126 far 0 92 0 - 6.7-18.6 QD1 LEU 118 - HB2 PRO 126 far 0 68 0 - 7.0-17.8 QD1 LEU 93 - HB VAL 88 far 0 71 0 - 7.7-9.2 QG2 ILE 100 - HB2 PRO 126 far 0 89 0 - 8.4-15.8 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 4 assignments used, quality = 1.00: QG2 VAL 88 + QG1 VAL 88 OK 100 100 100 100 1.9-2.1 2.1=100 QG1 VAL 119 - QG1 VAL 88 far 0 76 0 - 7.4-8.5 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 4 assignments used, quality = 1.00: QG1 VAL 88 + QG2 VAL 88 OK 100 100 100 100 1.9-2.1 2.1=100 QD2 LEU 86 - QG2 VAL 88 far 0 83 0 - 5.6-6.7 QD1 LEU 93 - QG2 VAL 88 far 0 71 0 - 7.9-8.9 Violated in 0 structures by 0.00 A. Peak 3138 from c13no.peaks (1.74, 3.72, 67.96 ppm; 5.50 A increased from 4.43 A): 1 out of 5 assignments used, quality = 0.79: QB LEU 84 + HA VAL 88 OK 79 81 100 98 5.0-5.5 2998/3.2=70, 3015/3.0=60, ~3020=51, 3011/6.3=36...(7) HG LEU 89 - HA VAL 88 far 0 100 0 - 7.0-7.8 HB2 LEU 62 - HA VAL 88 far 0 87 0 - 7.5-8.7 HB2 LEU 86 - HA VAL 88 far 0 57 0 - 7.7-8.3 Violated in 5 structures by 0.01 A. Peak 3139 from c13no.peaks (1.88, 3.72, 67.96 ppm; 5.25 A increased from 4.67 A): 1 out of 4 assignments used, quality = 0.63: HB3 PRO 112 + HA VAL 88 OK 63 63 100 100 4.2-5.1 ~3794=63, ~3777=58, 3796/3.2=54, ~3789=53...(11) QB ARG 66 - HA VAL 88 far 0 85 0 - 5.8-6.3 QB ALA 61 - HA VAL 88 far 0 95 0 - 6.5-7.5 HG LEU 96 - HA VAL 88 far 0 99 0 - 9.6-10.0 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 = 0.95: QD2 LEU 65 + HA VAL 88 OK 95 97 100 99 2.9-4.3 319/95=66, 291/88=62, 1153/3155=40, 2409/3158=39...(8) HG2 ARG 44 - HA VAL 88 far 0 89 0 - 9.2-12.1 Violated in 0 structures by 0.00 A. Peak 3141 from c13no.peaks (0.30, 3.72, 67.96 ppm; 5.12 A): 1 out of 4 assignments used, quality = 0.97: QD2 LEU 62 + HA VAL 88 OK 97 97 100 100 4.1-4.7 2262/3.2=90, 3148/676=59, ~2270=55, 1133/3.6=52...(10) QD1 LEU 73 - HA VAL 88 far 0 90 0 - 5.7-6.3 HB3 ARG 44 - HA VAL 88 far 0 100 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 3142 from c13no.peaks (2.32, 1.11, 24.39 ppm; 2.97 A): 2 out of 2 assignments used, quality = 1.00: HB VAL 88 + QG2 VAL 88 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 87 + QG2 VAL 88 OK 35 100 50 70 2.9-3.2 1117/1121=27, 1110/1107=23, 290/294=20, 356/676=14...(8) 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 3 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 - 4.6-5.4 HG3 GLU 60 - QG1 VAL 88 far 0 73 0 - 9.4-11.3 Violated in 0 structures by 0.00 A. Peak 3144 from c13no.peaks (1.60, 1.11, 24.39 ppm; 3.52 A): 0 out of 7 assignments used, quality = 0.00: QG ARG 66 + QG2 VAL 88 far 2 99 3 - 3.6-4.5 HG2 LYS 80 + QG2 VAL 88 far 0 76 0 - 6.1-9.0 QG ARG 48 + QG2 VAL 88 far 0 85 0 - 6.5-8.6 QB ALA 95 + QG2 VAL 88 far 0 95 0 - 7.1-7.6 QB ALA 43 + QG2 VAL 88 far 0 97 0 - 7.5-8.3 QG ARG 74 + QG2 VAL 88 far 0 95 0 - 8.9-9.7 Violated in 20 structures by 0.49 A. Peak 3145 from c13no.peaks (1.85, 1.11, 24.39 ppm; 3.18 A): 1 out of 6 assignments used, quality = 0.90: QB ARG 66 + QG2 VAL 88 OK 90 95 98 98 2.5-3.2 2425=57, 2.5/2429=52, 2426/2.1=45, 3.3/944=36...(10) HG LEU 84 - QG2 VAL 88 poor 13 60 40 56 2.9-4.7 ~2998=23, 5.2/1089=17, ~3138=12, 7.0/3151=9...(6) HG3 PRO 112 - QG2 VAL 88 far 0 68 0 - 4.5-5.5 HG2 GLN 91 - QG2 VAL 88 far 0 97 0 - 4.9-6.1 HB2 LYS 80 - QG2 VAL 88 far 0 71 0 - 6.9-8.2 HG LEU 96 - QG2 VAL 88 far 0 68 0 - 10.0-10.5 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): 2 out of 9 assignments used, quality = 0.89: HB2 LEU 65 + QG1 VAL 88 OK 77 78 100 99 2.4-4.0 2365=68, 1.8/2364=67, 4.6/2767=35, 2366/2262=32...(10) QB GLU 76 + QG1 VAL 77 OK 54 77 70 99 3.1-5.2 2.5/2779=68, 4.0/2763=46, 2.5/2753=36, 5.4/672=36...(10) HB3 GLU 81 - QG1 VAL 88 far 0 60 0 - 5.8-8.6 HG LEU 93 - QG1 VAL 88 far 0 63 0 - 6.1-9.2 QB ARG 70 - QG1 VAL 88 far 0 97 0 - 7.0-7.5 QG PRO 75 - QG1 VAL 77 far 0 86 0 - 7.3-8.1 QG PRO 75 - QG1 VAL 88 far 0 87 0 - 8.4-9.7 QB ARG 70 - QG1 VAL 77 far 0 97 0 - 9.3-12.1 HB2 PRO 109 - QG1 VAL 88 far 0 78 0 - 9.4-9.7 Violated in 0 structures by 0.00 A. Peak 3147 from c13no.peaks (1.86, 0.91, 21.81 ppm; 3.99 A increased from 3.19 A): 1 out of 6 assignments used, quality = 1.00: QB ARG 66 + QG1 VAL 88 OK 100 100 100 100 3.5-4.0 2426=100, 2425/2.1=76, 2.5/3845=53, 3.3/2767=47...(12) HG2 GLN 91 - QG1 VAL 88 far 0 87 0 - 4.8-6.8 HG LEU 96 - QG1 VAL 88 far 0 87 0 - 7.6-8.9 HB2 LYS 80 - QG1 VAL 88 far 0 89 0 - 8.2-10.3 HB3 PRO 109 - QG1 VAL 88 far 0 57 0 - 8.3-8.7 HB2 LYS 80 - QG1 VAL 77 far 0 88 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 3148 from c13no.peaks (0.29, 1.11, 24.39 ppm; 4.01 A increased from 3.77 A): 2 out of 4 assignments used, quality = 1.00: QD2 LEU 62 + QG2 VAL 88 OK 99 100 100 100 3.5-3.9 2262/2.1=88, ~2270=44, 3141/676=39, ~2288=38...(9) QD1 LEU 73 + QG2 VAL 88 OK 36 99 45 81 3.8-4.3 1124/1121=38, 1103/1107=31, 3115/6.6=19, 3110/6.6=18...(8) HB3 ARG 44 - QG2 VAL 88 far 0 99 0 - 8.5-10.4 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 1 assignment used, quality = 0.00: HG2 PRO 112 + QG2 VAL 88 far 2 100 3 - 3.6-4.5 Violated in 20 structures by 0.69 A. Peak 3150 from c13no.peaks (3.10, 1.11, 24.39 ppm; 4.03 A): 0 out of 4 assignments used, quality = 0.00: HD2 ARG 66 + QG2 VAL 88 far 0 96 0 - 4.8-6.4 HA CYS 69 + QG2 VAL 88 far 0 92 0 - 4.9-5.7 HB2 PHE 92 + QG2 VAL 88 far 0 100 0 - 5.8-6.4 HE2 LYS 80 + QG2 VAL 88 far 0 83 0 - 8.6-10.0 Violated in 20 structures by 0.67 A. Peak 3151 from c13no.peaks (4.07, 1.11, 24.39 ppm; 3.66 A): 1 out of 5 assignments used, quality = 0.94: HA GLU 85 + QG2 VAL 88 OK 94 100 100 94 2.7-3.6 3032/2.1=66, 3045/1121=46, 3.0/1089=40, ~3033=27...(7) HA ALA 63 - QG2 VAL 88 far 0 63 0 - 5.5-6.2 HA LEU 68 - QG2 VAL 88 far 0 99 0 - 6.7-7.5 HA TYR 52 - QG2 VAL 88 far 0 63 0 - 9.5-10.2 HA ALA 43 - QG2 VAL 88 far 0 68 0 - 9.5-10.6 Violated in 0 structures by 0.00 A. Peak 3152 from c13no.peaks (7.95, 2.32, 32.08 ppm; 4.41 A): 1 out of 4 assignments used, quality = 0.27: H GLY 128 + HB2 PRO 126 OK 27 89 100 31 2.3-4.3 6.5=31 H GLY 121 - HB2 PRO 126 far 0 80 0 - 6.0-15.3 H ARG 70 - HB VAL 88 far 0 96 0 - 7.5-8.8 H ALA 115 - HB VAL 88 far 0 100 0 - 8.6-9.8 Violated in 1 structures by 0.00 A. Peak 3153 from c13no.peaks (7.19, 3.72, 67.96 ppm; 3.96 A): 1 out of 2 assignments used, quality = 0.96: HZ PHE 47 + HA VAL 88 OK 96 96 100 100 2.1-2.9 88=91, 2.2/95=67, 294/3.2=57, 321/3.0=47...(13) H LEU 86 - HA VAL 88 far 0 100 0 - 6.6-6.9 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 3 assignments used, quality = 1.00: QE PHE 47 + HA VAL 88 OK 100 100 100 100 2.0-3.0 95=96, 2.2/88=85, 316/3.2=65, 2762/3.2=50...(15) H GLU 67 - HA VAL 88 far 0 87 0 - 7.2-8.3 HH2 TRP 72 - HA VAL 88 far 0 63 0 - 7.8-8.4 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 2 assignments used, quality = 0.99: H GLN 91 + HA VAL 88 OK 99 99 100 99 3.2-3.6 85/88=65, 1159/3.2=62, 413/3158=56, 98/95=45...(10) H ALA 115 - HA VAL 88 far 0 76 0 - 10.0-10.7 Violated in 0 structures by 0.00 A. Peak 3156 from c13no.peaks (8.52, 3.72, 67.96 ppm; 4.80 A): 1 out of 3 assignments used, quality = 0.96: H LEU 89 + HA VAL 88 OK 96 96 100 100 3.5-3.5 3.6=100 H LEU 68 - HA VAL 88 far 0 99 0 - 6.9-8.2 H ALA 116 - HA VAL 88 far 0 93 0 - 10.0-10.6 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 = 0.92: H PHE 92 + HA VAL 88 OK 92 92 100 100 3.3-3.8 1169/3.2=66, 413/3155=63, 1165/3.0=55, 425/95=45...(11) 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 = 0.81: H LEU 89 + HB VAL 88 OK 81 81 100 100 2.8-4.1 4.4=96, 3166/2.1=83, 3163/2.1=74, 365/4.0=57...(11) H LEU 68 - HB VAL 88 far 0 90 0 - 6.6-9.3 H ALA 116 - HB VAL 88 far 0 76 0 - 8.9-9.3 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 2.5-3.6 4.0=94, 3161/2.1=82, 2768/2.1=67, 401/4.4=42...(14) 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 1.8-2.1 1121=92, 3.0/676=55, 3160/2.1=52, 2768/2.1=50...(20) 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 1 assignment used, quality = 0.97: H ARG 66 + QG2 VAL 88 OK 97 97 100 100 2.5-3.5 944=97, 3.0/2429=73, 941/2425=63, 2767/2.1=62...(10) 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 3 assignments used, quality = 0.60: H LEU 89 + QG2 VAL 88 OK 60 60 100 100 3.6-3.9 4.3=93, 3166/2.1=77, 3.6/676=70, 3159/2.1=67...(15) H LEU 68 - QG2 VAL 88 far 0 73 0 - 4.8-5.8 H SER 79 - QG2 VAL 88 far 0 100 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 3164 from c13no.peaks (7.38, 1.11, 24.39 ppm; 4.00 A): 1 out of 4 assignments used, quality = 0.98: QE PHE 47 + QG2 VAL 88 OK 98 98 100 100 2.2-3.2 316=96, 2.2/294=70, 95/3.2=56, 2.2/3165=54...(16) H GLU 67 - QG2 VAL 88 far 0 97 0 - 4.4-5.2 HH2 TRP 72 - QG2 VAL 88 far 0 83 0 - 6.8-7.1 HZ2 TRP 72 - QG2 VAL 88 far 0 95 0 - 8.5-8.9 Violated in 0 structures by 0.00 A. Peak 3165 from c13no.peaks (7.23, 1.11, 24.39 ppm; 4.69 A increased from 4.17 A): 1 out of 1 assignment used, quality = 0.87: QD PHE 47 + QG2 VAL 88 OK 87 87 100 100 3.9-4.6 2.2/3164=87, 3.8/294=64, ~2762=50, ~95=46...(8) Violated in 0 structures by 0.00 A. Peak 3166 from c13no.peaks (8.53, 0.91, 21.81 ppm; 3.89 A): 1 out of 4 assignments used, quality = 0.80: H LEU 89 + QG1 VAL 88 OK 80 81 100 100 1.9-3.7 4.3=73, 3163/2.1=60, 3159/2.1=59, 365/1122=46...(16) H LEU 68 - QG1 VAL 88 far 0 90 0 - 6.2-7.7 H ALA 116 - QG1 VAL 88 far 0 76 0 - 6.4-7.0 H SER 79 - QG1 VAL 77 far 0 95 0 - 6.4-7.4 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 1 assignment used, quality = 0.76: H VAL 88 + QG1 VAL 88 OK 76 76 100 100 2.6-3.8 3.9=100 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 3 assignments used, quality = 0.92: HB2 PHE 92 + HA LEU 89 OK 92 100 100 92 2.8-3.4 3185/856=49, 2.4/3192=46, 473/3.0=36, 3238/3177=26...(6) HE2 LYS 80 - HA GLN 82 far 0 52 0 - 7.8-8.6 HD2 ARG 66 - HA GLN 82 far 0 67 0 - 8.6-12.2 Violated in 0 structures by 0.00 A. Peak 3169 from c13no.peaks (0.74, 1.33, 42.58 ppm; 3.77 A): 2 out of 6 assignments used, quality = 1.00: QD2 LEU 89 + HB3 LEU 89 OK 100 100 100 100 2.3-3.2 3.1=100 QD1 LEU 84 +?HB3 LEU 73 OK 23 51 100 45 2.4-2.8 3067/1781=43, 2573/2582=3 QD1 LEU 87 - HB3 LEU 89 far 0 100 0 - 6.0-6.8 QD1 LEU 65 - HB3 LEU 89 far 0 96 0 - 6.3-8.4 QD1 LEU 84 - HB3 LEU 89 far 0 100 0 - 8.2-8.7 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 10 assignments used, quality = 0.96: HG LEU 89 + HB3 LEU 89 OK 96 96 100 100 2.2-3.0 3.0=100 HB2 LEU 86 - HB3 LEU 89 far 0 81 0 - 5.5-6.6 HG3 PRO 109 - HB3 LEU 89 far 0 100 0 - 6.8-8.6 QB LEU 84 - HB3 LEU 89 far 0 96 0 - 7.0-7.3 HB2 LEU 62 - HB3 LEU 89 far 0 98 0 - 8.4-10.8 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 5 96 5 - 3.8-5.0 HG3 GLU 114 - HB3 LEU 89 far 0 100 0 - 7.4-9.3 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 - 5.7-6.8 HB3 LEU 65 - HB2 LEU 89 far 0 96 0 - 7.8-9.2 HB3 LEU 62 - HB2 LEU 89 far 0 76 0 - 8.1-11.0 Violated in 0 structures by 0.00 A. Peak 3173 from c13no.peaks (1.34, 1.73, 26.66 ppm; 4.25 A): 1 out of 4 assignments used, quality = 1.00: HB3 LEU 89 + HG LEU 89 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LEU 86 - HG LEU 89 far 0 100 0 - 7.6-8.3 HB3 LEU 62 - HG LEU 89 far 0 76 0 - 8.3-11.7 HB3 LEU 65 - HG LEU 89 far 0 96 0 - 9.2-10.7 Violated in 0 structures by 0.00 A. Peak 3174 from c13no.peaks (0.74, 1.73, 26.66 ppm; 3.33 A): 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 - 7.3-9.6 QD1 LEU 87 - HG LEU 89 far 0 100 0 - 7.4-8.2 QD1 LEU 84 - HG LEU 89 far 0 100 0 - 10.0-10.7 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 3 assignments used, quality = 0.96: HB2 LEU 89 + HG LEU 89 OK 96 96 100 100 2.4-3.0 3.0=100 HG3 GLU 85 - HG LEU 89 far 0 85 0 - 5.0-7.4 HG3 GLU 114 - HG LEU 89 far 0 99 0 - 6.7-10.1 Violated in 0 structures by 0.00 A. Peak 3177 from c13no.peaks (0.29, 3.94, 59.00 ppm; 4.66 A): 1 out of 5 assignments used, quality = 0.98: QD2 LEU 62 + HA LEU 89 OK 98 100 100 98 3.2-4.6 1133/3.0=51, 147/3192=51, 2262/6.0=42, 3238/3168=41...(9) QD1 LEU 73 - HA GLN 82 far 0 77 0 - 7.4-8.1 QD1 LEU 73 - HA LEU 89 far 0 97 0 - 8.6-9.1 QD2 LEU 62 - HA GLN 82 far 0 81 0 - 8.7-9.8 Violated in 2 structures by 0.00 A. Peak 3178 from c13no.peaks (1.34, 0.81, 26.01 ppm; 3.28 A): 1 out of 4 assignments used, quality = 1.00: HB3 LEU 89 + QD1 LEU 89 OK 100 100 100 100 2.2-3.1 3.1=100 HB3 LEU 86 - QD1 LEU 89 far 0 100 0 - 5.9-6.9 HB3 LEU 62 - QD1 LEU 89 far 0 76 0 - 8.1-10.4 HB3 LEU 65 - QD1 LEU 89 far 0 96 0 - 8.4-9.9 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 8 assignments used, quality = 1.00: HG LEU 89 + QD1 LEU 89 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 45 + QD1 LEU 45 OK 45 45 100 99 2.0-2.6 3.1=94, ~1942=39, 4.0/688=25, 1.8/1939=25...(9) HG3 PRO 109 - QD1 LEU 89 far 0 96 0 - 4.4-6.3 HB2 LEU 86 - QD1 LEU 89 far 0 63 0 - 5.0-6.2 HB3 ARG 108 - QD1 LEU 89 far 0 65 0 - 7.0-9.0 HB2 ARG 108 - QD1 LEU 89 far 0 65 0 - 7.4-8.9 QB LEU 84 - QD1 LEU 89 far 0 85 0 - 7.6-8.5 HB2 LEU 62 - QD1 LEU 89 far 0 90 0 - 9.2-11.2 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 6 assignments used, quality = 0.96: HB2 LEU 89 + QD1 LEU 89 OK 96 96 100 100 2.0-2.5 3.1=100 HG3 GLU 85 - QD1 LEU 89 far 0 85 0 - 3.7-6.4 HB2 PRO 38 - QD1 LEU 45 far 0 56 0 - 4.7-9.4 HG3 GLU 114 - QD1 LEU 89 far 0 99 0 - 6.5-8.3 HG2 PRO 40 - QD1 LEU 45 far 0 56 0 - 7.4-9.1 QB GLN 107 - QD1 LEU 89 far 0 81 0 - 8.5-10.1 Violated in 0 structures by 0.00 A. Peak 3181 from c13no.peaks (0.82, 1.73, 26.66 ppm; 3.49 A): 1 out of 2 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 - 5.3-6.3 Violated in 0 structures by 0.00 A. Peak 3182 from c13no.peaks (2.28, 0.74, 23.43 ppm; 3.66 A): 1 out of 8 assignments used, quality = 0.96: HB2 LEU 89 + QD2 LEU 89 OK 96 96 100 100 2.6-3.2 3.1=100 HG3 GLU 85 - QD2 LEU 89 far 0 85 0 - 5.3-6.8 HG3 GLU 114 - QD2 LEU 89 far 0 99 0 - 5.6-7.0 HG2 PRO 40 - QD2 LEU 45 far 0 94 0 - 6.9-10.5 HB2 PRO 38 - QD2 LEU 45 far 0 94 0 - 7.2-10.9 QB GLN 107 - QD2 LEU 89 far 0 81 0 - 7.5-8.9 HB VAL 119 - QD2 LEU 89 far 0 99 0 - 7.9-9.7 HG2 PRO 58 - QD2 LEU 89 far 0 89 0 - 9.3-10.7 Violated in 0 structures by 0.00 A. Peak 3183 from c13no.peaks (1.74, 0.74, 23.43 ppm; 2.89 A): 1 out of 8 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 far 4 81 5 - 2.3-3.2 HG3 PRO 109 - QD2 LEU 89 far 0 96 0 - 3.2-4.5 HB3 ARG 108 - QD2 LEU 89 far 0 65 0 - 6.9-8.6 HB2 LEU 86 - QD2 LEU 89 far 0 63 0 - 7.2-7.8 HB2 ARG 108 - QD2 LEU 89 far 0 65 0 - 7.6-8.7 HB2 LEU 62 - QD2 LEU 89 far 0 90 0 - 7.7-9.1 QB LEU 84 - QD2 LEU 89 far 0 85 0 - 7.7-8.3 Violated in 0 structures by 0.00 A. Peak 3184 from c13no.peaks (1.34, 0.74, 23.43 ppm; 3.18 A increased from 2.99 A): 1 out of 4 assignments used, quality = 1.00: HB3 LEU 89 + QD2 LEU 89 OK 100 100 100 100 2.3-3.2 3.1=100 HB3 LEU 62 - QD2 LEU 89 far 0 76 0 - 6.8-8.6 HB3 LEU 65 - QD2 LEU 89 far 0 96 0 - 7.5-8.7 HB3 LEU 86 - QD2 LEU 89 far 0 100 0 - 7.7-8.2 Violated in 0 structures by 0.00 A. Peak 3185 from c13no.peaks (3.10, 0.74, 23.43 ppm; 4.25 A): 1 out of 3 assignments used, quality = 0.99: HB2 PHE 92 + QD2 LEU 89 OK 99 100 100 99 3.2-4.0 2.4/3200=70, 3168/856=65, 3234=60, 473/3198=35...(8) HB2 CYS 49 - QD2 LEU 45 poor 11 83 38 35 2.5-6.8 2002/6.3=21, 7.1/748=18 HA CYS 69 - QD2 LEU 45 far 0 85 0 - 7.6-9.9 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 2.8-5.0 1145=83, 1144/3.0=78, 1146/3.0=73, 412/3187=58...(8) H GLY 94 - HG LEU 89 far 0 98 0 - 5.9-8.3 H ALA 117 - HG LEU 89 far 0 99 0 - 9.2-11.5 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 4.2-4.6 5.2=95, 3198/2.1=93, 1131/3.0=92, 3196/2.1=90...(13) H ALA 116 - HG LEU 89 far 0 100 0 - 7.0-9.3 Violated in 0 structures by 0.00 A. Peak 3188 from c13no.peaks (8.50, 1.33, 42.58 ppm; 4.23 A): 1 out of 3 assignments used, quality = 0.99: H LEU 89 + HB3 LEU 89 OK 99 99 100 100 2.2-2.8 4.0=100 H ALA 116 - HB3 LEU 89 far 0 99 0 - 7.5-9.1 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 2.2-2.9 4.0=100 H ALA 116 - HB2 LEU 89 far 0 100 0 - 9.1-9.8 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 3 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 4 75 5 - 3.8-4.4 H GLU 85 - HA LEU 89 far 0 96 0 - 7.5-7.9 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 3 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 - 6.7-7.1 H LEU 89 - HA GLN 82 far 0 83 0 - 8.6-9.2 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 3 assignments used, quality = 0.98: QD PHE 92 + HA LEU 89 OK 98 98 100 100 4.2-4.7 2.4/3168=90, 147/3177=62, 3200/856=57, ~473=40...(6) HZ PHE 92 - HA LEU 89 far 0 89 0 - 7.8-8.6 H LEU 96 - HA LEU 89 far 0 68 0 - 8.9-9.6 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 99 2.0-4.0 3737=85, 2.9/3194=51, ~3199=32, 3.8/3753=29...(8) Violated in 3 structures by 0.00 A. Peak 3194 from c13no.peaks (7.46, 0.81, 26.01 ppm; 4.55 A increased from 4.28 A): 1 out of 2 assignments used, quality = 1.00: H SER 111 + QD1 LEU 89 OK 100 100 100 100 3.3-4.6 1264=75, 2.9/3193=74, 3199/2.1=74, 3.5/3715=51...(8) H GLN 107 - QD1 LEU 89 far 0 99 0 - 9.7-10.8 Violated in 4 structures by 0.00 A. Peak 3195 from c13no.peaks (8.11, 0.81, 26.01 ppm; 4.61 A): 1 out of 2 assignments used, quality = 0.59: H LEU 45 + QD1 LEU 45 OK 59 59 100 100 2.0-3.9 4.5=100 H LEU 93 - QD1 LEU 89 poor 11 60 35 54 4.3-6.3 3197/2.1=46, 1863/8.8=12, 4.0/396=3 Violated in 0 structures by 0.00 A. Peak 3196 from c13no.peaks (8.51, 0.81, 26.01 ppm; 4.44 A increased from 4.17 A): 1 out of 2 assignments used, quality = 1.00: H LEU 89 + QD1 LEU 89 OK 100 100 100 100 4.0-4.3 3198/2.1=79, 4.8=78, 1131/3.1=76, 3.0/859=74...(13) H ALA 116 - QD1 LEU 89 far 0 100 0 - 7.1-8.2 Violated in 0 structures by 0.00 A. Peak 3197 from c13no.peaks (8.11, 0.74, 23.43 ppm; 3.84 A): 2 out of 3 assignments used, quality = 0.76: H LEU 93 + QD2 LEU 89 OK 54 83 100 66 3.2-3.9 4.5/3200=36, 444/3185=33, 1863/8.8=8, 3195/2.1=8 H LEU 45 + QD2 LEU 45 OK 47 98 48 100 1.9-4.1 686/2.1=74, 688/2.1=72, 690=69, 685/3.1=65...(11) H LEU 62 - QD2 LEU 89 far 0 99 0 - 8.1-9.6 Violated in 0 structures by 0.00 A. Peak 3198 from c13no.peaks (8.51, 0.74, 23.43 ppm; 4.19 A increased from 3.95 A): 1 out of 5 assignments used, quality = 1.00: H LEU 89 + QD2 LEU 89 OK 100 100 100 100 4.0-4.1 3.0/856=84, 1131/3.1=70, 3196/2.1=67, 4.8=66...(14) H ALA 116 - QD2 LEU 89 far 0 100 0 - 5.2-5.8 H GLN 101 - QD2 LEU 89 far 0 96 0 - 9.6-10.4 H LEU 68 - QD2 LEU 45 far 0 98 0 - 9.7-12.1 H GLN 59 - QD2 LEU 89 far 0 85 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 3199 from c13no.peaks (7.46, 0.74, 23.43 ppm; 4.59 A): 1 out of 2 assignments used, quality = 0.99: H SER 111 + QD2 LEU 89 OK 99 100 100 99 2.6-3.5 3194/2.1=76, ~3193=47, ~3737=47, 566/1287=42...(9) H GLN 107 - QD2 LEU 89 far 0 99 0 - 8.9-9.5 Violated in 0 structures by 0.00 A. Peak 3200 from c13no.peaks (6.93, 0.74, 23.43 ppm; 4.17 A): 1 out of 4 assignments used, quality = 0.90: QD PHE 92 + QD2 LEU 89 OK 90 97 100 93 3.5-4.2 2.4/3185=59, 1687/1680=41, 3192/856=33, 4.5/3197=25...(7) H LEU 96 - QD2 LEU 89 far 0 99 0 - 7.4-8.1 HE22 GLN 59 - QD2 LEU 89 far 0 93 0 - 8.6-10.0 HE22 GLN 107 - QD2 LEU 89 far 0 63 0 - 9.6-10.7 Violated in 3 structures by 0.00 A. Peak 3201 from c13no.peaks (2.47, 2.14, 37.01 ppm; 3.94 A): 1 out of 1 assignment used, quality = 1.00: QB GLU 90 + QG GLU 90 OK 100 100 100 100 2.0-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 3202 from c13no.peaks (4.04, 2.14, 37.01 ppm; 4.38 A): 1 out of 2 assignments used, quality = 0.99: HA GLU 90 + QG GLU 90 OK 99 99 100 100 2.2-3.0 3.4=100 HA LEU 96 - QG GLU 90 far 0 76 0 - 9.7-11.9 Violated in 0 structures by 0.00 A. Peak 3204 from c13no.peaks (4.49, 2.47, 30.18 ppm; 5.15 A): 1 out of 2 assignments used, quality = 0.78: HA LEU 87 + QB GLU 90 OK 78 100 100 79 3.0-3.7 407/1143=78 HA ALA 95 - QB GLU 90 far 0 100 0 - 8.0-8.9 Violated in 0 structures by 0.00 A. Peak 3205 from c13no.peaks (7.39, 2.47, 30.18 ppm; 5.28 A increased from 4.97 A): 1 out of 3 assignments used, quality = 0.72: QE PHE 47 + QB GLU 90 OK 72 81 100 90 4.3-5.2 98/4.0=54, 425/1164=34, 3164/7.8=27, 314/5.4=24...(6) HH2 TRP 72 - QB GLU 90 far 0 99 0 - 6.5-7.2 HZ2 TRP 72 - QB GLU 90 far 0 71 0 - 8.5-9.2 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 2.1-2.4 3.3=100 H GLY 94 - QB GLU 90 far 0 90 0 - 4.3-5.1 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 2.5-2.9 4.0=100 Violated in 0 structures by 0.00 A. Peak 3208 from c13no.peaks (7.76, 4.04, 59.81 ppm; 3.83 A): 2 out of 2 assignments used, quality = 0.94: H GLU 90 + HA GLU 90 OK 87 87 100 100 2.8-2.9 3.0=100 H GLY 94 + HA GLU 90 OK 57 97 98 60 3.2-3.8 435/5.3=29, 1176/3277=26, 430/6.9=16, 437/8.3=10 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 2 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 - 9.3-11.0 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 QB ARG 66 - HG3 GLN 91 far 0 89 0 - 8.0-10.2 HG LEU 84 - HG3 GLN 91 far 0 71 0 - 8.8-12.1 HG3 PRO 112 - HG3 GLN 91 far 0 78 0 - 9.0-12.2 Violated in 0 structures by 0.00 A. Peak 3211 from c13no.peaks (1.69, 1.28, 34.10 ppm; 4.14 A): 1 out of 2 assignments used, quality = 1.00: QB GLN 91 + HG3 GLN 91 OK 100 100 100 100 2.1-2.3 2.5=100 HB3 LEU 87 - HG3 GLN 91 far 0 100 0 - 4.7-6.7 Violated in 0 structures by 0.00 A. Peak 3212 from c13no.peaks (1.68, 1.84, 34.10 ppm; 3.80 A): 1 out of 2 assignments used, quality = 1.00: QB GLN 91 + HG2 GLN 91 OK 100 100 100 100 2.1-2.3 2.5=100 HB3 LEU 87 - HG2 GLN 91 far 0 99 0 - 5.2-7.0 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 5 assignments used, quality = 1.00: QD1 LEU 65 + HG2 GLN 91 OK 100 100 100 100 2.9-4.5 2.1/3214=87, 3218/2.5=72, 3215/1.8=68, ~3216=66...(10) QD1 LEU 87 - HG2 GLN 91 far 0 85 0 - 6.9-8.6 QD2 LEU 89 - HG2 GLN 91 far 0 81 0 - 7.6-8.7 QD1 LEU 84 - HG2 GLN 91 far 0 85 0 - 8.0-9.6 QD2 LEU 45 - HG2 GLN 91 far 0 60 0 - 8.4-9.8 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 2 assignments used, quality = 1.00: QD2 LEU 65 + HG2 GLN 91 OK 100 100 100 100 1.9-2.8 3216/1.8=79, 2.1/3213=61, 3217/2.5=54, 779/776=41...(10) HG2 ARG 44 - HG2 GLN 91 far 0 99 0 - 7.5-10.3 Violated in 0 structures by 0.00 A. Peak 3215 from c13no.peaks (0.75, 1.28, 34.10 ppm; 5.34 A increased from 4.75 A): 1 out of 5 assignments used, quality = 0.87: QD1 LEU 65 + HG3 GLN 91 OK 87 100 88 100 2.3-5.5 2.1/3216=96, 3213/1.8=89, 3218/2.5=82, ~3214=75...(11) QD1 LEU 87 - HG3 GLN 91 far 0 95 0 - 6.9-8.3 QD2 LEU 89 - HG3 GLN 91 far 0 92 0 - 7.1-8.6 QD2 LEU 45 - HG3 GLN 91 far 0 76 0 - 7.9-10.7 QD1 LEU 84 - HG3 GLN 91 far 0 95 0 - 8.2-9.4 Violated in 5 structures by 0.03 A. Peak 3216 from c13no.peaks (0.60, 1.28, 34.10 ppm; 4.19 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 65 + HG3 GLN 91 OK 99 100 100 99 1.9-4.1 3214/1.8=72, 3217/2.5=50, 2.1/3215=46, ~3213=42...(10) HG2 ARG 44 - HG3 GLN 91 far 0 100 0 - 6.7-10.5 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 2.1-3.4 3216/2.5=85, 3214/2.5=84, 2.1/3218=80, 1171/4.0=55...(11) HG2 ARG 44 - QB GLN 91 far 0 99 0 - 6.9-10.1 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 2.3-4.2 2.1/3217=73, 3213/2.5=71, 3215/2.5=61, 2401/4.0=60...(13) QD1 LEU 87 - QB GLN 91 far 0 85 0 - 5.5-6.2 QD2 LEU 89 - QB GLN 91 far 0 81 0 - 5.6-6.1 QD1 LEU 84 - QB GLN 91 far 0 85 0 - 6.9-7.5 QD2 LEU 45 - QB GLN 91 far 0 60 0 - 8.5-9.5 Violated in 0 structures by 0.00 A. Peak 3219 from c13no.peaks (0.76, 3.97, 57.62 ppm; 4.57 A): 0 out of 5 assignments used, quality = 0.00: QD1 LEU 65 + HA GLN 91 far 0 100 0 - 4.8-5.8 QD2 LEU 89 + HA GLN 91 far 0 81 0 - 6.4-7.0 QD1 LEU 87 + HA GLN 91 far 0 85 0 - 7.9-8.5 QD2 LEU 45 + HA GLN 91 far 0 60 0 - 9.4-10.8 QD1 LEU 84 + HA GLN 91 far 0 85 0 - 9.8-10.5 Violated in 20 structures by 0.61 A. Peak 3220 from c13no.peaks (3.75, 3.97, 57.62 ppm; 4.01 A): 1 out of 5 assignments used, quality = 0.82: HA3 GLY 94 + HA GLN 91 OK 82 100 100 82 3.5-4.0 3.0/435=60, 3.6/1860=37, 5.9/1863=22, 8.6/427=5 HA LEU 93 - HA GLN 91 far 0 100 0 - 6.6-6.9 HA LEU 62 - HA GLN 91 far 0 65 0 - 8.4-9.5 HA LEU 45 - HA GLN 91 far 0 98 0 - 9.5-10.4 HA LEU 84 - HA GLN 91 far 0 98 0 - 10.0-10.5 Violated in 3 structures by 0.00 A. Peak 3222 from c13no.peaks (3.78, 1.84, 34.10 ppm; 5.43 A): 0 out of 7 assignments used, quality = 0.00: HA3 GLY 94 + HG2 GLN 91 far 0 73 0 - 6.1-7.5 HA LEU 62 + HG2 GLN 91 far 0 100 0 - 6.1-8.2 HA ARG 66 + HG2 GLN 91 far 0 85 0 - 7.3-8.8 HA LEU 45 + HG2 GLN 91 far 0 87 0 - 7.5-9.7 HA2 GLY 94 + HG2 GLN 91 far 0 99 0 - 7.8-9.0 HA LEU 93 + HG2 GLN 91 far 0 60 0 - 7.8-9.6 HA LEU 84 + HG2 GLN 91 far 0 87 0 - 8.3-9.9 Violated in 18 structures by 0.28 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 2.2-4.1 3.5=100 Violated in 0 structures by 0.00 A. Peak 3224 from c13no.peaks (6.67, 1.28, 34.10 ppm; 5.39 A): 1 out of 1 assignment used, quality = 1.00: HE21 GLN 91 + HG3 GLN 91 OK 100 100 100 100 2.1-4.1 3.5=100 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 2.2-4.0 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 1 assignment used, quality = 0.99: HE21 GLN 91 + HG2 GLN 91 OK 99 99 100 100 2.1-3.7 3.5=100 Violated in 0 structures by 0.00 A. Peak 3228 from c13no.peaks (0.28, 3.99, 61.73 ppm; 5.33 A increased from 5.01 A): 1 out of 1 assignment used, quality = 0.97: QD2 LEU 62 + HA PHE 92 OK 97 97 100 100 3.8-5.3 2308/3.7=80, 2261/2394=79, 3238/3.0=76, 2317/3.0=74...(10) Violated in 1 structures by 0.00 A. Peak 3229 from c13no.peaks (0.60, 3.99, 61.73 ppm; 4.63 A increased from 4.36 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 65 + HA PHE 92 OK 99 99 100 100 3.7-4.7 2.1/2394=96, 281/3240=60, 1171/3.0=58, 2360/3.0=53...(17) Violated in 3 structures by 0.00 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 2.8-3.4 2394=100, 2395/3.7=41, 3233/3.0=40, 2.1/3229=39...(19) QD2 LEU 89 - HA PHE 92 far 0 90 0 - 5.6-6.4 QD1 LEU 87 - HA PHE 92 far 0 93 0 - 9.7-10.4 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 3 assignments used, quality = 0.00: QQG VAL 104 + HA PHE 92 far 0 100 0 - 7.0-7.4 QG2 ILE 100 + HA PHE 92 far 0 60 0 - 7.5-8.0 QD1 ILE 100 + HA PHE 92 far 0 98 0 - 8.5-9.9 Violated in 20 structures by 2.48 A. Peak 3232 from c13no.peaks (1.60, 3.99, 61.73 ppm; 4.06 A): 1 out of 4 assignments used, quality = 0.98: QB ALA 95 + HA PHE 92 OK 98 98 100 100 2.6-3.0 2.9/449=64, 1716=62, 1712/2394=49, 1722/3240=43...(14) QG ARG 48 - HA PHE 92 far 0 92 0 - 7.4-9.5 QG ARG 66 - HA PHE 92 far 0 96 0 - 9.2-9.8 HG12 ILE 100 - HA PHE 92 far 0 68 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 3233 from c13no.peaks (0.76, 3.05, 39.89 ppm; 4.22 A): 1 out of 8 assignments used, quality = 0.99: QD1 LEU 65 + HB3 PHE 92 OK 99 99 100 100 2.0-3.4 2395/2.4=80, 2394/3.0=75, 2401/4.0=46, 2.1/2360=37...(12) QD2 LEU 89 - HB3 PHE 92 far 0 76 0 - 4.4-5.3 QD1 LEU 87 - HB3 PHE 47 far 0 47 0 - 6.8-7.6 QD1 LEU 84 - HB3 PHE 47 far 0 47 0 - 7.1-7.9 QD1 LEU 65 - HB3 PHE 47 far 0 64 0 - 7.2-7.8 QD1 LEU 87 - HB3 PHE 92 far 0 81 0 - 8.6-9.3 QD1 LEU 84 - HB3 PHE 92 far 0 81 0 - 9.5-10.1 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 = 0.94: QD2 LEU 89 + HB2 PHE 92 OK 90 90 100 99 3.2-4.0 3185=81, 3200/2.4=63, 856/3168=60, 3198/473=32...(8) QD1 LEU 65 + HB2 PHE 92 OK 45 100 45 100 3.4-4.8 2395/2.4=82, 2394/3.0=77, 3233/1.8=76, 2401/429=49...(11) QD1 LEU 87 - HB2 PHE 92 far 0 93 0 - 8.9-9.5 Violated in 0 structures by 0.00 A. Peak 3235 from c13no.peaks (1.59, 3.05, 39.89 ppm; 5.33 A): 2 out of 8 assignments used, quality = 0.84: QB ALA 95 + HB3 PHE 92 OK 71 73 98 100 4.8-5.1 3232/3.0=73, ~449=52, 1712/3233=51, ~3241=46...(9) QB ALA 43 + HB3 PHE 47 OK 43 47 100 93 4.4-5.0 2504/2508=59, 4.5/1809=47, 1627/6.3=36, 1653/7.1=27...(7) HG LEU 45 - HB3 PHE 47 far 0 36 0 - 6.1-8.1 QG ARG 66 - HB3 PHE 92 far 0 100 0 - 7.6-8.6 QB ALA 95 - HB3 PHE 47 far 0 42 0 - 8.4-9.0 QG ARG 66 - HB3 PHE 47 far 0 66 0 - 8.6-9.8 QG ARG 74 - HB3 PHE 47 far 0 66 0 - 8.8-10.7 Violated in 0 structures by 0.00 A. Peak 3236 from c13no.peaks (1.94, 3.05, 39.89 ppm; 4.98 A): 2 out of 7 assignments used, quality = 0.89: HB2 LEU 65 + HB3 PHE 92 OK 77 99 78 100 4.4-5.2 3.1/3233=78, ~2395=53, 3.1/2360=46, ~2394=46...(9) QB ARG 46 + HB3 PHE 47 OK 51 54 95 99 4.4-5.3 677/675=79, 2505/2508=56, 3.3/662=54, 6.3=49...(8) HB2 LEU 93 - HB3 PHE 92 far 0 97 0 - 5.5-6.1 HB2 LEU 65 - HB3 PHE 47 far 0 65 0 - 7.9-8.7 HB3 GLU 113 - HB3 PHE 92 far 0 78 0 - 8.8-9.9 HG LEU 118 - HB3 PHE 92 far 0 99 0 - 9.5-10.2 HB VAL 104 - HB3 PHE 92 far 0 71 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 3237 from c13no.peaks (0.28, 3.05, 39.89 ppm; 4.92 A): 1 out of 6 assignments used, quality = 0.97: QD2 LEU 62 + HB3 PHE 92 OK 97 97 100 100 2.0-3.3 2308/2.4=89, 3238/1.8=81, 2261/3233=66, 3228/3.0=59...(15) HB3 ARG 44 - HB3 PHE 47 poor 17 48 43 85 4.4-5.6 3.0/1809=53, ~1810=51, 7.9/662=19, 5.8/3235=14 QD1 LEU 73 - HB3 PHE 47 far 0 65 0 - 5.4-6.1 QD1 LEU 73 - HB3 PHE 92 far 0 99 0 - 9.4-10.1 QD2 LEU 62 - HB3 PHE 47 far 0 61 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 3238 from c13no.peaks (0.28, 3.10, 39.89 ppm; 4.87 A): 1 out of 2 assignments used, quality = 0.97: QD2 LEU 62 + HB2 PHE 92 OK 97 97 100 100 2.6-3.8 2308/2.4=88, 3237/1.8=67, 2.1/2277=61, 3228/3.0=58...(16) QD1 LEU 73 - HB2 PHE 92 far 0 99 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 3239 from c13no.peaks (6.92, 3.99, 61.73 ppm; 3.73 A): 1 out of 4 assignments used, quality = 1.00: QD PHE 92 + HA PHE 92 OK 100 100 100 100 2.5-3.0 3.7=100 H LEU 96 - HA PHE 92 far 0 87 0 - 5.0-5.7 HZ PHE 92 - HA PHE 92 far 0 71 0 - 6.0-6.2 H PHE 50 - HA PHE 92 far 0 78 0 - 7.6-8.2 Violated in 0 structures by 0.00 A. Peak 3240 from c13no.peaks (7.02, 3.99, 61.73 ppm; 4.65 A increased from 4.37 A): 1 out of 2 assignments used, quality = 0.98: QD PHE 50 + HA PHE 92 OK 98 99 100 99 3.8-4.7 284/2394=77, 1722/3232=64, 281/3229=61, 2.2/84=57 HD2 HIS 51 - HA PHE 92 far 0 85 0 - 8.7-9.4 Violated in 1 structures by 0.00 A. Peak 3241 from c13no.peaks (7.62, 3.99, 61.73 ppm; 4.73 A): 1 out of 2 assignments used, quality = 0.98: H ALA 95 + HA PHE 92 OK 98 98 100 100 3.5-3.8 449=97, 2.9/3232=77, 439/3.6=64, 426/3.0=60...(14) HE21 GLN 101 - HA PHE 92 far 0 100 0 - 7.6-8.3 Violated in 0 structures by 0.00 A. Peak 3242 from c13no.peaks (8.14, 3.99, 61.73 ppm; 4.58 A): 1 out of 3 assignments used, quality = 1.00: H LEU 93 + HA PHE 92 OK 100 100 100 100 3.5-3.6 3.6=100 H LEU 62 - HA PHE 92 far 0 90 0 - 6.1-7.0 H GLN 64 - HA PHE 92 far 0 99 0 - 8.2-9.0 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 2.8-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 3244 from c13no.peaks (6.92, 3.05, 39.89 ppm; 4.43 A): 1 out of 3 assignments used, quality = 0.99: QD PHE 92 + HB3 PHE 92 OK 99 99 100 100 2.3-2.5 2.4=100 H LEU 96 - HB3 PHE 92 far 0 98 0 - 7.0-7.8 HE22 GLN 59 - HB3 PHE 92 far 0 96 0 - 8.8-9.6 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 4 assignments used, quality = 0.62: H PHE 47 + HB3 PHE 47 OK 62 62 100 100 2.1-2.3 4.0=100 H ALA 95 - HB3 PHE 92 far 0 68 0 - 5.6-5.9 HE21 GLN 101 - HB3 PHE 92 far 0 85 0 - 8.5-9.5 HE21 GLN 59 - HB3 PHE 92 far 0 78 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 3246 from c13no.peaks (8.14, 3.05, 39.89 ppm; 4.50 A): 1 out of 3 assignments used, quality = 0.97: H LEU 93 + HB3 PHE 92 OK 97 97 100 100 3.7-3.9 4.4=100 H LEU 62 - HB3 PHE 92 far 0 71 0 - 4.7-6.1 H GLN 64 - HB3 PHE 92 far 0 90 0 - 7.2-8.5 Violated in 0 structures by 0.00 A. Peak 3247 from c13no.peaks (9.16, 3.05, 39.89 ppm; 4.05 A): 1 out of 2 assignments used, quality = 0.99: H PHE 92 + HB3 PHE 92 OK 99 99 100 100 2.4-2.7 4.0=100 H PHE 92 - HB3 PHE 47 far 0 63 0 - 9.4-9.9 Violated in 0 structures by 0.00 A. Peak 3248 from c13no.peaks (6.92, 3.10, 39.89 ppm; 4.43 A): 1 out of 3 assignments used, quality = 0.99: QD PHE 92 + HB2 PHE 92 OK 99 99 100 100 2.3-2.4 2.4=100 H LEU 96 - HB2 PHE 92 far 0 98 0 - 6.3-7.2 HE22 GLN 59 - HB2 PHE 92 far 0 96 0 - 8.9-9.8 Violated in 0 structures by 0.00 A. Peak 3249 from c13no.peaks (8.14, 3.10, 39.89 ppm; 4.41 A): 1 out of 3 assignments used, quality = 0.97: H LEU 93 + HB2 PHE 92 OK 97 97 100 100 2.2-2.5 4.4=100 H LEU 62 - HB2 PHE 92 far 0 71 0 - 6.1-7.6 H GLN 64 - HB2 PHE 92 far 0 90 0 - 8.9-10.2 Violated in 0 structures by 0.00 A. Peak 3250 from c13no.peaks (9.17, 3.10, 39.89 ppm; 4.03 A): 1 out of 1 assignment used, quality = 0.89: H PHE 92 + HB2 PHE 92 OK 89 89 100 100 2.4-2.6 4.0=99, 129/2.4=58, 419/444=49, 413/1158=36...(12) 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 2.3-3.2 3.1=100 QD1 LEU 89 - HB3 LEU 93 far 0 71 0 - 3.8-6.6 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 = 0.98: HB3 LEU 93 + QD1 LEU 93 OK 93 93 100 100 2.2-2.4 3.1=100 QB ALA 115 + QD1 LEU 93 OK 70 78 100 90 2.4-3.4 1682/3270=32, 3253/2.1=30, ~3278=29, 2.9/3299=21...(12) HG LEU 62 - QD1 LEU 93 far 0 97 0 - 8.3-9.6 Violated in 0 structures by 0.00 A. Peak 3253 from c13no.peaks (1.38, 0.80, 23.98 ppm; 3.13 A): 2 out of 3 assignments used, quality = 0.98: HB3 LEU 93 + QD2 LEU 93 OK 93 93 100 100 2.3-3.2 3.1=100 QB ALA 115 + QD2 LEU 93 OK 72 78 100 92 1.7-2.0 2.1/3278=43, 2.9/3293=27, 1682/3266=26, 3252/2.1=25...(9) HG LEU 62 - QD2 LEU 93 far 0 97 0 - 6.9-8.2 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 2.2-2.4 3.1=100 HB3 LEU 96 - HB3 LEU 93 far 0 81 0 - 5.3-7.0 QD1 LEU 118 - HB3 LEU 93 far 0 98 0 - 6.2-7.3 QD2 LEU 118 - HB3 LEU 93 far 0 68 0 - 7.6-8.6 Violated in 0 structures by 0.00 A. Peak 3255 from c13no.peaks (1.94, 1.37, 41.68 ppm; 3.12 A): 1 out of 6 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 - 5.7-7.5 HB3 GLN 101 - HB3 LEU 93 far 0 95 0 - 5.8-7.5 HB3 PRO 112 - HB3 LEU 93 far 0 60 0 - 6.8-8.9 HG LEU 118 - HB3 LEU 93 far 0 100 0 - 8.8-9.8 HB3 ARG 103 - HB3 LEU 93 far 0 81 0 - 9.8-13.1 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 4 assignments used, quality = 1.00: HG LEU 93 + HB3 LEU 93 OK 100 100 100 100 2.4-3.0 3.0=100 HB VAL 104 - HB3 LEU 93 far 0 68 0 - 5.7-7.5 HB2 PRO 109 - HB3 LEU 93 far 0 100 0 - 8.5-9.2 HB2 ARG 103 - HB3 LEU 93 far 0 100 0 - 9.7-11.5 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 - 7.9-10.4 HB3 LEU 65 - HB2 LEU 93 far 0 83 0 - 9.5-10.5 Violated in 0 structures by 0.00 A. Peak 3258 from c13no.peaks (0.54, 1.93, 41.68 ppm; 4.93 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + HB2 LEU 93 OK 100 100 100 100 3.9-4.5 3318/3.1=93, 3332/2.9=92, 3265/3.0=72, 768/3281=55...(10) Violated in 0 structures by 0.00 A. Peak 3260 from c13no.peaks (-0.08, 3.75, 57.75 ppm; 4.78 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 96 + HA LEU 93 OK 99 99 100 100 3.0-4.4 2.1/3332=98, 2.1/3330=84, ~768=46, ~3258=44...(12) Violated in 0 structures by 0.00 A. Peak 3261 from c13no.peaks (0.54, 3.75, 57.75 ppm; 3.70 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + HA LEU 93 OK 100 100 100 100 1.9-2.0 3332=100, 3318/881=63, 2.1/3330=54, 2.1/3260=44...(15) 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 4 assignments used, quality = 1.00: HB3 LEU 93 + HG LEU 93 OK 100 100 100 100 2.4-3.0 3.0=100 HG LEU 62 - HG LEU 93 far 0 73 0 - 7.6-11.7 HB3 LEU 65 - HG LEU 93 far 0 83 0 - 9.5-12.6 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 0 87 0 - 3.7-6.9 HG LEU 73 - QG PRO 75 far 0 96 0 - 7.5-7.8 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 2 assignments used, quality = 0.00: QD1 LEU 86 + QG PRO 75 far 0 63 0 - 7.7-9.1 Violated in 20 structures by 1.54 A. Peak 3265 from c13no.peaks (0.54, 2.00, 27.63 ppm; 4.61 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 96 + HG LEU 93 OK 100 100 100 100 2.8-3.9 3318/2.1=99, 3332/389=72, 3258/3.0=59, 768/3285=42...(10) Violated in 0 structures by 0.00 A. Peak 3266 from c13no.peaks (1.75, 0.80, 23.98 ppm; 3.73 A): 1 out of 6 assignments used, quality = 0.98: HG3 PRO 109 + QD2 LEU 93 OK 98 100 100 98 2.6-3.6 3270/2.1=75, 2.3/3276=51, ~3675=39, ~3275=32...(8) HG LEU 89 - QD2 LEU 93 far 0 83 0 - 5.3-6.3 HG3 ARG 103 - QD2 LEU 93 far 0 99 0 - 5.9-9.0 HB2 ARG 108 - QD2 LEU 93 far 0 96 0 - 7.3-8.0 HB2 LEU 62 - QD2 LEU 93 far 0 100 0 - 8.9-9.7 HG3 ARG 123 - QD2 LEU 93 far 0 100 0 - 9.6-11.1 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 2.3-3.2 3.1=100 HG LEU 118 - QD2 LEU 93 far 0 100 0 - 4.8-5.3 HB3 GLN 101 - QD2 LEU 93 far 0 83 0 - 4.9-5.9 HB3 PRO 112 - QD2 LEU 93 far 0 78 0 - 5.6-6.8 HB3 ARG 103 - QD2 LEU 93 far 0 93 0 - 6.7-8.4 HG LEU 122 - QD2 LEU 93 far 0 100 0 - 7.7-8.5 HB3 GLU 113 - QD2 LEU 93 far 0 96 0 - 8.7-9.4 HB2 LEU 65 - QD2 LEU 93 far 0 90 0 - 9.2-10.0 Violated in 0 structures by 0.00 A. Peak 3268 from c13no.peaks (2.00, 0.80, 23.98 ppm; 3.10 A): 1 out of 7 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 - 4.6-5.3 HB2 ARG 103 - QD2 LEU 93 far 0 97 0 - 6.8-7.2 HB2 GLU 113 - QD2 LEU 93 far 0 97 0 - 8.4-9.1 QB GLU 54 - QD2 LEU 93 far 0 96 0 - 8.7-10.5 HB3 PRO 97 - QD2 LEU 93 far 0 60 0 - 8.8-9.3 HB3 PRO 98 - QD2 LEU 93 far 0 89 0 - 9.7-10.6 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): 1 out of 4 assignments used, quality = 0.82: HG2 GLN 101 + QD2 LEU 93 OK 82 100 98 84 3.9-4.6 3324/3318=67, 3.4/3291=30, ~1199=26, ~1197=7 QG GLN 105 - QD2 LEU 93 far 0 68 0 - 5.2-6.3 HB2 PRO 58 - QD2 LEU 93 far 0 85 0 - 6.6-7.2 HG2 GLU 114 - QD2 LEU 93 far 0 90 0 - 7.5-8.1 Violated in 1 structures by 0.01 A. Peak 3270 from c13no.peaks (1.75, 0.93, 26.01 ppm; 3.46 A): 1 out of 6 assignments used, quality = 0.96: HG3 PRO 109 + QD1 LEU 93 OK 96 100 100 96 2.5-3.5 3266/2.1=60, 2.3/3675=44, 2.3/3275=40, 3681=37...(9) HG LEU 89 - QD1 LEU 93 far 10 83 13 - 3.1-4.9 HB2 ARG 108 - QD1 LEU 93 far 0 96 0 - 6.3-7.2 HG3 ARG 103 - QD1 LEU 93 far 0 99 0 - 7.7-10.6 HB2 LEU 86 - QD1 LEU 93 far 0 95 0 - 9.3-10.1 QB LEU 84 - QD1 LEU 93 far 0 100 0 - 10.0-11.2 Violated in 1 structures by 0.00 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 2.2-2.4 3.1=93, 2.9/877=36, 4.0/3300=24, ~881=21...(9) HB VAL 104 - QD1 LEU 93 far 0 78 0 - 4.7-5.2 HB3 GLN 101 - QD1 LEU 93 far 0 99 0 - 5.8-6.7 HG LEU 118 - QD1 LEU 93 far 0 98 0 - 6.1-7.0 HB3 ARG 103 - QD1 LEU 93 far 0 65 0 - 8.2-9.9 HB3 GLU 113 - QD1 LEU 93 far 0 71 0 - 9.1-10.2 HB2 LEU 65 - QD1 LEU 93 far 0 100 0 - 9.8-10.7 HG LEU 122 - QD1 LEU 93 far 0 98 0 - 9.8-10.7 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 4 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 - 4.8-5.6 HB2 ARG 103 - QD1 LEU 93 far 0 97 0 - 8.2-8.9 HB2 GLU 113 - QD1 LEU 93 far 0 97 0 - 8.4-9.6 Violated in 0 structures by 0.00 A. Peak 3273 from c13no.peaks (2.37, 0.93, 26.01 ppm; 3.81 A): 0 out of 5 assignments used, quality = 0.00: QG GLN 105 + QD1 LEU 93 far 0 68 0 - 4.6-5.6 HG2 GLN 101 + QD1 LEU 93 far 0 100 0 - 5.3-6.0 HG2 GLU 114 + QD1 LEU 93 far 0 90 0 - 7.1-8.1 HB2 PRO 58 + QD1 LEU 93 far 0 85 0 - 8.5-9.5 HG2 GLU 85 + QD1 LEU 93 far 0 90 0 - 9.5-11.3 Violated in 20 structures by 0.93 A. Peak 3274 from c13no.peaks (1.61, 3.75, 57.75 ppm; 5.11 A increased from 4.31 A): 1 out of 2 assignments used, quality = 1.00: QB ALA 95 + HA LEU 93 OK 100 100 100 100 4.9-5.1 1725/3.6=73, 1726/3.0=72, 3310/3330=62, 1716/5.4=58...(15) QG ARG 48 - HA LEU 93 far 0 100 0 - 9.4-12.0 Violated in 2 structures by 0.00 A. Peak 3275 from c13no.peaks (3.62, 0.93, 26.01 ppm; 4.59 A increased from 4.08 A): 1 out of 1 assignment used, quality = 0.87: HD3 PRO 109 + QD1 LEU 93 OK 87 87 100 100 3.3-4.4 2.3/3270=93, 3276/2.1=77, 1.8/3675=72, ~3266=59...(7) Violated in 0 structures by 0.00 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 = 0.70: HD3 PRO 109 + QD2 LEU 93 OK 70 71 100 100 3.9-4.2 2.3/3266=85, 3275/2.1=68, ~3675=62, ~3270=58...(7) Violated in 0 structures by 0.00 A. Peak 3277 from c13no.peaks (4.02, 1.93, 41.68 ppm; 5.10 A): 1 out of 3 assignments used, quality = 0.24: HA GLU 90 + HB2 LEU 93 OK 24 89 100 27 2.8-4.0 3208/1176=24, 6.1/396=3 HA PHE 92 - HB2 LEU 93 far 0 63 0 - 5.6-5.8 HB3 SER 111 - HB2 LEU 93 far 0 65 0 - 8.5-10.2 Violated in 0 structures by 0.00 A. Peak 3278 from c13no.peaks (3.96, 0.80, 23.98 ppm; 3.99 A increased from 3.75 A): 1 out of 8 assignments used, quality = 0.68: HA ALA 115 + QD2 LEU 93 OK 68 76 100 90 3.3-4.0 2.9/3293=48, 2.1/3253=39, 3887/3266=37, ~3299=25...(7) HA PRO 112 - QD2 LEU 93 far 0 83 0 - 4.1-5.2 HA LEU 89 - QD2 LEU 93 far 0 73 0 - 4.8-5.7 HA GLN 105 - QD2 LEU 93 far 0 93 0 - 4.9-5.5 HA GLN 91 - QD2 LEU 93 far 0 97 0 - 7.1-7.6 QA GLY 106 - QD2 LEU 93 far 0 99 0 - 7.5-7.9 HA GLN 59 - QD2 LEU 93 far 0 100 0 - 9.1-9.5 QA GLY 121 - QD2 LEU 93 far 0 89 0 - 9.1-9.8 Violated in 1 structures by 0.00 A. Peak 3279 from c13no.peaks (3.97, 0.93, 26.01 ppm; 3.79 A): 0 out of 6 assignments used, quality = 0.00: HA PRO 112 + QD1 LEU 93 far 0 99 0 - 4.2-5.6 HA GLN 105 + QD1 LEU 93 far 0 100 0 - 4.4-5.0 HB3 SER 111 + QD1 LEU 93 far 0 81 0 - 6.2-7.3 HA PHE 92 + QD1 LEU 93 far 0 83 0 - 6.5-7.1 HA GLN 91 + QD1 LEU 93 far 0 100 0 - 6.8-7.5 QA GLY 106 + QD1 LEU 93 far 0 81 0 - 7.4-8.0 Violated in 20 structures by 0.34 A. Peak 3280 from c13no.peaks (7.77, 1.93, 41.68 ppm; 4.41 A): 1 out of 3 assignments used, quality = 1.00: H GLY 94 + HB2 LEU 93 OK 100 100 100 100 2.5-3.6 1176=89, 1178/1.8=88, 422/4.0=63, 1179/3.1=56...(15) H GLU 90 - HB2 LEU 93 far 0 68 0 - 5.0-5.4 H ALA 117 - HB2 LEU 93 far 0 95 0 - 8.8-11.1 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 2.1-2.3 4.0=98, 765/1.8=85, 767/3.1=63, 3300/3.1=55...(20) H LEU 62 - HB2 LEU 93 far 0 93 0 - 9.8-11.8 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 1 assignment used, quality = 0.99: H LEU 93 + HB3 LEU 93 OK 99 99 100 100 2.8-3.6 765=98, 3281/1.8=68, 767/3.1=57, 422/1178=49...(19) 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 1 assignment used, quality = 0.99: H GLY 94 + HB3 LEU 93 OK 99 99 100 100 2.5-3.5 1178=97, 1176/1.8=91, 422/765=66, 1179/3.1=53...(14) Violated in 0 structures by 0.00 A. Peak 3284 from c13no.peaks (6.94, 2.00, 27.63 ppm; 5.17 A increased from 4.60 A): 1 out of 3 assignments used, quality = 0.68: QD PHE 92 + HG LEU 93 OK 68 83 83 100 2.3-5.4 3289/2.1=93, 3296/2.1=81, ~164=75, ~3290=64...(12) H LEU 96 - HG LEU 93 far 0 100 0 - 5.3-6.8 HE22 GLN 59 - HG LEU 93 far 0 73 0 - 9.9-13.2 Violated in 3 structures by 0.03 A. Peak 3285 from c13no.peaks (8.14, 2.00, 27.63 ppm; 4.65 A increased from 3.72 A): 1 out of 2 assignments used, quality = 0.99: H LEU 93 + HG LEU 93 OK 99 99 100 100 2.4-4.6 767/2.1=91, 3300/2.1=82, 765/3.0=81, 3.0/389=80...(18) H LEU 62 - HG LEU 93 far 0 78 0 - 9.6-12.7 Violated in 0 structures by 0.00 A. Peak 3286 from c13no.peaks (7.80, 1.99, 27.63 ppm; 4.70 A): 1 out of 2 assignments used, quality = 0.73: H GLY 94 + HG LEU 93 OK 73 73 100 100 4.4-4.7 3.6/389=70, 1176/3.0=65, 5.4=64, 1178/3.0=61...(15) H VAL 77 - QG PRO 75 far 0 90 0 - 5.6-6.1 Violated in 3 structures by 0.01 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 GLU 114 + QD1 LEU 93 far 0 92 0 - 7.4-8.3 HA ALA 102 + QD1 LEU 93 far 0 57 0 - 7.4-8.1 HA GLU 85 + QD1 LEU 93 far 0 60 0 - 8.1-9.5 Violated in 20 structures by 2.56 A. Peak 3288 from c13no.peaks (4.09, 0.80, 23.98 ppm; 4.50 A): 0 out of 5 assignments used, quality = 0.00: HA LEU 96 + QD2 LEU 93 far 0 83 0 - 5.4-6.0 HA GLU 114 + QD2 LEU 93 far 0 100 0 - 7.0-7.5 HA TYR 52 + QD2 LEU 93 far 0 92 0 - 7.9-8.8 HD2 PRO 58 + QD2 LEU 93 far 0 100 0 - 8.6-9.5 HA GLU 85 + QD2 LEU 93 far 0 95 0 - 8.9-9.7 Violated in 20 structures by 0.93 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 2.0-3.1 2.2/3290=58, 148/3318=56, 3296/2.1=49, 440/3294=43...(11) H LEU 96 - QD2 LEU 93 far 0 100 0 - 4.6-5.3 HE22 GLN 59 - QD2 LEU 93 far 0 90 0 - 8.1-9.0 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 3 assignments used, quality = 1.00: QE PHE 92 + QD2 LEU 93 OK 100 100 100 100 2.5-3.5 2.2/3289=82, 165/3318=72, 164=60, 112/3.9=47...(9) QD PHE 50 - QD2 LEU 93 far 0 65 0 - 8.3-9.0 HD2 HIS 51 - QD2 LEU 93 far 0 93 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 3291 from c13no.peaks (7.64, 0.80, 23.98 ppm; 5.25 A): 2 out of 4 assignments used, quality = 0.95: HE21 GLN 101 + QD2 LEU 93 OK 91 92 100 99 1.9-3.9 3.4/3269=75, 1201/3318=68, 1199/3.1=66, 455/3.9=32...(6) H ALA 95 + QD2 LEU 93 OK 51 78 65 99 5.1-5.5 439/3294=66, 431/3292=63, 1113/3318=47, 7.0/881=40...(10) H LEU 122 - QD2 LEU 93 far 0 98 0 - 8.6-9.4 HE21 GLN 59 - QD2 LEU 93 far 0 87 0 - 8.8-9.6 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 4 assignments used, quality = 0.99: H GLY 94 + QD2 LEU 93 OK 99 99 100 100 4.5-4.7 1180=96, 1176/3.1=81, 3.6/881=81, 1178/3.1=76...(16) H ALA 117 - QD2 LEU 93 far 0 81 0 - 6.4-6.8 H ARG 123 - QD2 LEU 93 far 0 76 0 - 9.1-10.4 H ALA 61 - QD2 LEU 93 far 0 99 0 - 9.5-10.3 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 3 assignments used, quality = 0.93: H ALA 115 + QD2 LEU 93 OK 93 97 98 98 4.3-4.7 2.9/3278=78, 3299/2.1=56, 3698/3266=50, 2.9/3253=40...(7) H VAL 104 - QD2 LEU 93 far 0 99 0 - 4.8-5.1 H GLY 121 - QD2 LEU 93 far 0 99 0 - 8.5-9.2 Violated in 4 structures by 0.01 A. Peak 3294 from c13no.peaks (8.13, 0.80, 23.98 ppm; 4.03 A): 1 out of 2 assignments used, quality = 1.00: H LEU 93 + QD2 LEU 93 OK 100 100 100 100 3.1-3.7 767=85, 3.0/881=74, 3300/2.1=68, 765/3.1=65...(19) H LEU 62 - QD2 LEU 93 far 0 93 0 - 8.5-9.5 Violated in 0 structures by 0.00 A. Peak 3295 from c13no.peaks (8.57, 0.80, 23.98 ppm; 5.11 A increased from 4.81 A): 1 out of 1 assignment used, quality = 0.86: H GLN 105 + QD2 LEU 93 OK 86 98 95 92 4.7-5.3 3359/3318=60, 3301/2.1=55, 6.6/1231=35, 6.6/1342=31 Violated in 2 structures by 0.01 A. Peak 3296 from c13no.peaks (6.93, 0.93, 26.01 ppm; 4.86 A): 1 out of 3 assignments used, quality = 0.96: QD PHE 92 + QD1 LEU 93 OK 96 96 100 100 3.8-4.9 3289/2.1=93, ~164=69, 3284/2.1=67, 440/3300=61...(12) H LEU 96 - QD1 LEU 93 far 0 100 0 - 6.2-6.6 HE22 GLN 59 - QD1 LEU 93 far 0 90 0 - 9.7-11.2 Violated in 2 structures by 0.00 A. Peak 3297 from c13no.peaks (7.25, 0.93, 26.01 ppm; 5.24 A): 1 out of 1 assignment used, quality = 0.99: HE21 GLN 105 + QD1 LEU 93 OK 99 99 100 100 4.2-5.0 1224=88, 1.7/1230=81, 1342/2.1=81, ~1231=63 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 2 assignments used, quality = 0.99: H GLY 94 + QD1 LEU 93 OK 99 99 100 100 4.4-4.7 5.0=95, 1176/3271=86, 3292/2.1=80, 1178/3.1=80...(15) H ALA 117 - QD1 LEU 93 far 0 81 0 - 7.5-8.4 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 2 assignments used, quality = 1.00: H ALA 115 + QD1 LEU 93 OK 100 100 100 100 4.5-5.5 3293/2.1=89, ~3278=67, 3698/3270=52, 2.9/3252=42...(8) H VAL 104 - QD1 LEU 93 far 0 90 0 - 6.1-6.6 Violated in 1 structures by 0.00 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 3.7-4.2 766=89, 767/2.1=82, 765/3.1=68, 3.0/877=66...(18) H LEU 62 - QD1 LEU 93 far 0 93 0 - 10.0-11.1 Violated in 1 structures by 0.00 A. Peak 3301 from c13no.peaks (8.55, 0.93, 26.01 ppm; 5.50 A increased from 5.09 A): 1 out of 1 assignment used, quality = 0.59: H GLN 105 + QD1 LEU 93 OK 59 71 95 88 5.2-5.6 3295/2.1=69, 6.6/3297=40, 6.6/1230=38 Violated in 13 structures by 0.04 A. Peak 3302 from c13no.peaks (6.72, 3.76, 46.54 ppm; 4.79 A increased from 4.51 A): 1 out of 2 assignments used, quality = 0.89: HE22 GLN 101 + HA3 GLY 94 OK 89 99 90 100 4.1-5.1 456/1.8=97, 433/3.0=54, ~455=36, ~3307=25...(7) HE22 GLN 105 - HA3 GLY 94 far 0 71 0 - 7.3-7.8 Violated in 4 structures by 0.03 A. Peak 3303 from c13no.peaks (7.63, 3.76, 46.54 ppm; 3.75 A): 1 out of 2 assignments used, quality = 0.93: H ALA 95 + HA3 GLY 94 OK 93 93 100 100 2.9-3.2 3.6=100 HE21 GLN 101 - HA3 GLY 94 far 0 99 0 - 4.7-6.0 Violated in 0 structures by 0.00 A. Peak 3304 from c13no.peaks (7.78, 3.76, 46.54 ppm; 3.55 A): 1 out of 1 assignment used, quality = 0.99: H GLY 94 + HA3 GLY 94 OK 99 99 100 100 2.3-2.3 3.0=100 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 1 assignment used, quality = 0.99: H LEU 93 + HA3 GLY 94 OK 99 99 100 100 4.8-5.0 422/3.0=95, 439/3.6=74, 5.9=70, 1726/4.4=59...(14) 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 = 0.98: HE22 GLN 101 + HA2 GLY 94 OK 98 99 100 99 2.4-3.5 456=90, 433/3.0=50, 1.7/455=41, 1206/3340=34...(6) HE22 GLN 105 - HA2 GLY 94 far 0 71 0 - 5.8-6.5 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 2 assignments used, quality = 0.97: H ALA 95 + HA2 GLY 94 OK 93 93 100 100 3.3-3.5 3.6=100 HE21 GLN 101 + HA2 GLY 94 OK 48 99 50 97 3.1-4.5 1.7/456=69, ~3302=38, 455=34, ~433=28...(11) 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 1 assignment used, quality = 0.93: H GLY 94 + HA2 GLY 94 OK 93 93 100 100 2.8-2.9 3.0=100 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 1 assignment used, quality = 0.99: H LEU 93 + HA2 GLY 94 OK 99 99 100 100 5.1-5.3 422/3.0=98, 5.9=81, 439/3.6=79, 1726/4.4=64...(13) Violated in 0 structures by 0.00 A. Peak 3310 from c13no.peaks (1.87, 1.61, 20.52 ppm; 4.41 A increased from 3.71 A): 1 out of 4 assignments used, quality = 0.96: HG LEU 96 + QB ALA 95 OK 96 99 98 100 4.1-4.2 1185/3.6=71, 2.1/3311=64, 3361/2.9=53, 793/1727=40...(11) HG2 GLN 91 - QB ALA 95 poor 14 63 23 - 3.4-5.0 QB ALA 61 - QB ALA 95 far 3 65 5 - 4.4-4.9 QB ARG 66 - QB ALA 95 far 0 100 0 - 9.6-10.2 Violated in 1 structures by 0.08 A. Peak 3311 from c13no.peaks (-0.07, 1.61, 20.52 ppm; 4.84 A increased from 4.31 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 96 + QB ALA 95 OK 100 100 100 100 3.6-4.6 2.1/3310=84, 931/4.6=66, 1749/1713=66, 1189/3.6=65...(16) 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 1 assignment used, quality = 0.99: QD2 LEU 96 + HA LEU 96 OK 99 99 100 100 1.9-2.0 3.8=100 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 1 assignment used, quality = 0.99: QD2 LEU 96 + QD1 LEU 96 OK 99 99 100 100 2.0-2.1 2.1=100 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 5 assignments used, quality = 1.00: HG3 GLN 101 + HB3 LEU 96 OK 100 100 100 100 2.1-3.2 1.8/3599=95, 4090/1.8=82, ~4096=69, 3323/3.2=65...(31) HB2 GLN 101 + HB3 LEU 96 OK 98 98 100 100 3.7-4.3 2.9/3599=83, 3.0/3335=54, ~4096=54, ~3509=51...(27) HB3 PRO 97 - HB3 LEU 96 far 0 95 0 - 5.3-5.4 QB GLU 99 - HB3 LEU 96 far 0 100 0 - 6.7-7.4 HB3 PRO 58 - HB3 LEU 96 far 0 65 0 - 7.7-8.5 Violated in 0 structures by 0.00 A. Peak 3317 from c13no.peaks (0.91, 0.54, 26.34 ppm; 2.85 A): 2 out of 6 assignments used, quality = 1.00: HB3 LEU 96 + QD1 LEU 96 OK 96 100 100 96 2.3-2.5 3.2=73, 1743/2.1=27, 3.8/1188=23, ~931=17...(16) QG2 ILE 100 + QD1 LEU 96 OK 90 90 100 100 1.8-2.2 1609=84, 3465/2.1=46, 2.1/3463=26, 1610/3951=22...(26) QD1 LEU 118 - QD1 LEU 96 far 0 90 0 - 3.6-4.0 QD1 LEU 93 - QD1 LEU 96 far 0 85 0 - 3.9-4.2 QD2 LEU 118 - QD1 LEU 96 far 0 100 0 - 5.4-5.8 QG1 VAL 88 - QD1 LEU 96 far 0 98 0 - 6.9-7.9 Violated in 0 structures by 0.00 A. Peak 3318 from c13no.peaks (0.79, 0.54, 26.34 ppm; 3.05 A): 1 out of 2 assignments used, quality = 0.93: QD2 LEU 93 + QD1 LEU 96 OK 93 100 100 93 1.8-2.0 881/3332=39, 2.1/3265=29, 3289/148=26, 3290/165=24...(13) QD1 LEU 89 - QD1 LEU 96 far 0 76 0 - 6.3-7.7 Violated in 0 structures by 0.00 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 1.9-2.3 3951=99, 3949/2.1=67, 2.1/1754=48, 3952/2.1=43...(14) QG2 VAL 88 - QD1 LEU 96 far 0 78 0 - 9.0-9.4 Violated in 0 structures by 0.00 A. Peak 3320 from c13no.peaks (1.40, 0.54, 26.34 ppm; 4.10 A): 2 out of 3 assignments used, quality = 0.99: QB ALA 115 + QD1 LEU 96 OK 97 98 100 99 2.7-3.2 1679=79, 1681/3591=58, 1687/148=54, 1688/165=54...(8) HB3 LEU 93 + QD1 LEU 96 OK 44 65 68 100 3.4-4.4 3.1/3318=77, 2.9/3332=75, 1.8/3258=55, 3.0/3265=52...(11) HG LEU 62 - QD1 LEU 96 far 0 100 0 - 6.9-8.6 Violated in 0 structures by 0.00 A. Peak 3321 from c13no.peaks (1.55, 0.54, 26.34 ppm; 3.53 A): 1 out of 5 assignments used, quality = 1.00: HB2 LEU 96 + QD1 LEU 96 OK 100 100 100 100 2.2-2.3 3.2=100 HG12 ILE 100 - QD1 LEU 96 far 0 63 0 - 4.5-4.9 QB ALA 117 - QD1 LEU 96 far 0 65 0 - 6.9-7.5 HB3 LEU 122 - QD1 LEU 96 far 0 83 0 - 7.7-8.6 QG ARG 108 - QD1 LEU 96 far 0 81 0 - 7.9-8.8 Violated in 0 structures by 0.00 A. Peak 3322 from c13no.peaks (1.88, 0.54, 26.34 ppm; 3.32 A): 1 out of 4 assignments used, quality = 1.00: HG LEU 96 + QD1 LEU 96 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 61 - QD1 LEU 96 far 0 92 0 - 5.9-6.5 HB3 PRO 109 - QD1 LEU 96 far 0 99 0 - 7.0-7.4 HB2 LEU 122 - QD1 LEU 96 far 0 57 0 - 7.3-8.1 Violated in 0 structures by 0.00 A. Peak 3323 from c13no.peaks (2.05, 0.54, 26.34 ppm; 4.41 A increased from 3.72 A): 1 out of 6 assignments used, quality = 1.00: HG3 GLN 101 + QD1 LEU 96 OK 100 100 100 100 3.4-4.3 4092=91, 1.8/3324=83, 4093/3.2=66, 4089/3331=64...(33) HB3 PRO 58 - QD1 LEU 96 far 0 65 0 - 4.9-5.6 HB2 GLN 101 - QD1 LEU 96 far 0 98 0 - 4.9-5.1 HB3 PRO 97 - QD1 LEU 96 far 0 95 0 - 6.7-6.8 QB GLU 99 - QD1 LEU 96 far 0 100 0 - 7.2-7.6 QG PRO 126 - QD1 LEU 96 far 0 83 0 - 9.4-15.0 Violated in 0 structures by 0.00 A. Peak 3324 from c13no.peaks (2.37, 0.54, 26.34 ppm; 4.17 A): 1 out of 4 assignments used, quality = 0.94: HG2 GLN 101 + QD1 LEU 96 OK 94 99 95 100 2.8-4.4 3503=92, 1.8/3323=70, 3504/3591=67, 4096/3.2=64...(29) HB2 PRO 58 - QD1 LEU 96 far 0 71 0 - 5.6-6.2 QG GLU 99 - QD1 LEU 96 far 0 57 0 - 5.9-7.1 HG2 GLU 114 - QD1 LEU 96 far 0 78 0 - 9.5-10.1 Violated in 1 structures by 0.01 A. Peak 3325 from c13no.peaks (3.23, 0.54, 26.34 ppm; 4.78 A): 1 out of 2 assignments used, quality = 1.00: HD3 PRO 97 + QD1 LEU 96 OK 100 100 100 100 3.6-3.7 3376=92, 3327/2.1=91, 1614/1609=80, ~1751=71...(20) QD ARG 103 - QD1 LEU 96 far 0 97 0 - 5.4-7.7 Violated in 0 structures by 0.00 A. Peak 3326 from c13no.peaks (1.55, -0.07, 21.49 ppm; 3.81 A): 2 out of 5 assignments used, quality = 1.00: HB2 LEU 96 + QD2 LEU 96 OK 100 100 100 100 2.5-3.2 3.2=100 HG12 ILE 100 + QD2 LEU 96 OK 61 63 98 100 2.8-3.3 2.1/3472=74, 3.2/3465=65, 2.9/3464=45, 1.8/3471=36...(20) QB ALA 117 - QD2 LEU 96 far 0 65 0 - 7.5-8.1 HB3 LEU 122 - QD2 LEU 96 far 0 83 0 - 8.0-8.5 QB ALA 63 - QD2 LEU 96 far 0 100 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 3327 from c13no.peaks (3.23, -0.07, 21.49 ppm; 3.99 A): 1 out of 4 assignments used, quality = 1.00: HD3 PRO 97 + QD2 LEU 96 OK 100 100 100 100 1.8-1.9 3414=89, 1.8/1751=82, 2.3/1748=59, 3.8/931=58...(23) QD ARG 103 - QD2 LEU 96 far 0 97 0 - 6.1-8.3 HB2 PHE 50 - QD2 LEU 96 far 0 68 0 - 8.9-10.4 QD ARG 124 - QD2 LEU 96 far 0 96 0 - 9.2-12.4 Violated in 0 structures by 0.00 A. Peak 3328 from c13no.peaks (1.56, 1.87, 25.04 ppm; 4.39 A): 1 out of 3 assignments used, quality = 0.95: HB2 LEU 96 + HG LEU 96 OK 95 95 100 100 2.5-2.5 3.0=100 HG12 ILE 100 - HG LEU 96 far 2 83 3 - 3.5-6.3 HB3 LEU 122 - HG LEU 96 far 0 96 0 - 9.2-12.1 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 2.3-3.0 3.0=100 QG2 ILE 100 + HG LEU 96 OK 73 73 100 100 1.9-4.2 1609/2.1=71, 3465/2.1=68, ~3463=46, ~3464=44...(15) QD1 LEU 118 - HG LEU 96 far 0 99 0 - 5.8-6.7 QD1 LEU 93 - HG LEU 96 far 0 97 0 - 5.9-6.2 QG1 VAL 88 - HG LEU 96 far 0 89 0 - 7.6-8.9 QD2 LEU 118 - HG LEU 96 far 0 98 0 - 8.2-8.6 Violated in 0 structures by 0.00 A. Peak 3330 from c13no.peaks (3.76, 1.87, 25.04 ppm; 4.26 A): 1 out of 4 assignments used, quality = 0.95: HA LEU 93 + HG LEU 96 OK 95 98 98 100 2.7-3.1 3332/2.1=88, 3260/2.1=60, ~768=36, 3274/3310=36...(10) HA2 GLY 94 - HG LEU 96 far 0 65 0 - 5.7-6.2 HA3 GLY 94 - HG LEU 96 far 0 100 0 - 6.3-6.9 HA LEU 62 - HG LEU 96 far 0 83 0 - 9.0-9.9 Violated in 1 structures by 0.01 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 2.8-3.2 3500=90, 3509/3.2=49, 2.9/1140=44, 434/3324=41...(26) Violated in 0 structures by 0.00 A. Peak 3332 from c13no.peaks (3.75, 0.54, 26.34 ppm; 3.38 A): 1 out of 3 assignments used, quality = 1.00: HA LEU 93 + QD1 LEU 96 OK 100 100 100 100 1.9-2.0 3261=76, 881/3318=53, 3330/2.1=44, 3260/2.1=35...(15) HA3 GLY 94 - QD1 LEU 96 far 0 100 0 - 5.9-6.5 HA LEU 62 - QD1 LEU 96 far 0 65 0 - 8.4-9.2 Violated in 0 structures by 0.00 A. Peak 3333 from c13no.peaks (2.37, 0.92, 41.54 ppm; 5.15 A): 1 out of 3 assignments used, quality = 0.99: HG2 GLN 101 + HB3 LEU 96 OK 99 99 100 100 2.0-3.7 4096/1.8=98, 3503/3.2=83, ~4090=73, 1183/3.8=65...(28) QG GLU 99 - HB3 LEU 96 far 0 57 0 - 5.5-7.2 HB2 PRO 58 - HB3 LEU 96 far 0 71 0 - 8.8-9.7 Violated in 0 structures by 0.00 A. Peak 3334 from c13no.peaks (3.23, 0.92, 41.54 ppm; 5.18 A): 1 out of 2 assignments used, quality = 1.00: HD3 PRO 97 + HB3 LEU 96 OK 100 100 100 100 2.0-2.2 4.8=100 QD ARG 103 - HB3 LEU 96 far 0 97 0 - 7.6-9.5 Violated in 0 structures by 0.00 A. Peak 3335 from c13no.peaks (3.57, 0.92, 41.54 ppm; 5.15 A): 1 out of 2 assignments used, quality = 0.98: HA GLN 101 + HB3 LEU 96 OK 98 98 100 100 3.1-3.7 3509/1.8=97, 3331/3.2=86, 3.9/3599=80, 3502/3.2=64...(20) HD3 PRO 109 - HB3 LEU 96 far 0 60 0 - 9.7-10.1 Violated in 0 structures by 0.00 A. Peak 3336 from c13no.peaks (3.79, 0.92, 41.54 ppm; 4.91 A): 1 out of 3 assignments used, quality = 0.68: HD2 PRO 97 + HB3 LEU 96 OK 68 68 100 100 3.4-3.6 4.8=100 HA2 GLY 94 - HB3 LEU 96 far 0 100 0 - 6.1-6.4 HA VAL 104 - HB3 LEU 96 far 0 100 0 - 7.8-8.2 Violated in 0 structures by 0.00 A. Peak 3337 from c13no.peaks (2.37, 1.54, 41.54 ppm; 4.62 A): 1 out of 3 assignments used, quality = 0.99: HG2 GLN 101 + HB2 LEU 96 OK 99 99 100 100 1.9-3.2 1.8/4090=72, 3503/3.2=72, 4096=70, 434/3509=68...(27) QG GLU 99 - HB2 LEU 96 far 0 57 0 - 7.0-8.6 HB2 PRO 58 - HB2 LEU 96 far 0 71 0 - 9.1-9.8 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 3.6-3.7 4.8=100 QD ARG 103 - HB2 LEU 96 far 0 85 0 - 8.4-10.5 Violated in 0 structures by 0.00 A. Peak 3339 from c13no.peaks (3.57, 1.54, 41.54 ppm; 4.80 A): 1 out of 2 assignments used, quality = 0.98: HA GLN 101 + HB2 LEU 96 OK 98 98 100 100 3.5-4.0 3509=97, 3331/3.2=80, 3335/1.8=71, 434/3337=61...(21) HD3 PRO 109 - HB2 LEU 96 far 0 60 0 - 9.3-9.7 Violated in 0 structures by 0.00 A. Peak 3340 from c13no.peaks (3.78, 1.54, 41.54 ppm; 5.00 A increased from 4.70 A): 1 out of 3 assignments used, quality = 0.92: HA2 GLY 94 + HB2 LEU 96 OK 92 100 100 92 4.4-4.8 456/1206=50, 461/3.8=38, ~1181=36, 3.6/3364=30...(6) HA3 GLY 94 - HB2 LEU 96 far 0 65 0 - 5.6-5.9 HA VAL 104 - HB2 LEU 96 far 0 95 0 - 8.1-8.5 Violated in 1 structures by 0.00 A. Peak 3341 from c13no.peaks (3.80, 4.07, 53.19 ppm; 3.83 A): 1 out of 2 assignments used, quality = 0.85: HD2 PRO 97 + HA LEU 96 OK 85 85 100 100 2.3-2.3 3.8=100 HA2 GLY 94 - HA LEU 96 far 0 97 0 - 6.3-6.6 Violated in 0 structures by 0.00 A. Peak 3342 from c13no.peaks (3.23, 4.07, 53.19 ppm; 4.21 A): 1 out of 2 assignments used, quality = 0.97: HD3 PRO 97 + HA LEU 96 OK 97 97 100 100 2.4-2.5 3.8=100 QD ARG 103 - HA LEU 96 far 0 85 0 - 9.5-11.7 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 1 assignment used, quality = 0.84: QB TYR 52 + HA LEU 96 OK 84 87 100 97 2.3-2.9 2060/931=58, 3382/3.8=57, 2061/3.8=51, 2059/4.6=49 Violated in 0 structures by 0.00 A. Peak 3344 from c13no.peaks (2.28, 4.07, 53.19 ppm; 4.76 A): 1 out of 4 assignments used, quality = 1.00: HG2 PRO 97 + HA LEU 96 OK 100 100 100 100 4.5-4.6 3408=100, 3411/931=60, ~3412=51, 3385/3.0=28...(6) QG GLU 54 - HA LEU 96 far 0 83 0 - 5.9-6.4 HB VAL 119 - HA LEU 96 far 0 93 0 - 6.4-8.2 HG2 PRO 58 - HA LEU 96 far 0 76 0 - 9.1-10.0 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 5 assignments used, quality = 0.97: HG3 GLN 101 + HA LEU 96 OK 97 97 100 100 4.1-4.6 4093/3.0=71, 4090/3.0=66, ~3599=58, 4092/3.8=56...(19) HB3 PRO 97 - HA LEU 96 far 0 63 0 - 4.8-4.9 HB2 GLN 101 - HA LEU 96 far 0 99 0 - 6.1-6.3 HB3 PRO 58 - HA LEU 96 far 0 96 0 - 7.1-8.0 QB GLU 99 - HA LEU 96 far 0 89 0 - 7.7-8.5 Violated in 2 structures by 0.00 A. Peak 3346 from c13no.peaks (6.54, -0.07, 21.49 ppm; 4.25 A): 1 out of 1 assignment used, quality = 1.00: QE TYR 52 + QD2 LEU 96 OK 100 100 100 100 2.6-3.1 240=100, 2.2/252=89, 238/1753=63, 3485/3472=58...(17) Violated in 0 structures by 0.00 A. Peak 3347 from c13no.peaks (6.93, -0.07, 21.49 ppm; 4.20 A increased from 3.53 A): 2 out of 3 assignments used, quality = 1.00: H LEU 96 + QD2 LEU 96 OK 100 100 100 100 2.7-4.1 1189=92, 1185/2.1=89, 3.0/931=77, 1188/2.1=76...(16) QD PHE 92 + QD2 LEU 96 OK 28 95 30 100 3.5-4.7 148/2.1=75, 2.2/167=73, 153=62, ~165=50...(11) HE22 GLN 59 - QD2 LEU 96 far 0 89 0 - 7.4-8.6 Violated in 0 structures by 0.00 A. Peak 3348 from c13no.peaks (6.85, -0.07, 21.49 ppm; 3.91 A): 0 out of 0 assignments used, quality = 0.00: Peak 3349 from c13no.peaks (7.04, -0.07, 21.49 ppm; 4.26 A): 1 out of 3 assignments used, quality = 1.00: QE PHE 92 + QD2 LEU 96 OK 100 100 100 100 2.9-3.9 167=100, 165/2.1=82, 163/3949=69, 2.2/183=68...(15) HD2 HIS 51 - QD2 LEU 96 far 0 98 0 - 5.8-6.7 QD PHE 50 - QD2 LEU 96 far 0 78 0 - 5.9-7.3 Violated in 0 structures by 0.00 A. Peak 3350 from c13no.peaks (7.63, -0.07, 21.49 ppm; 5.50 A increased from 4.89 A): 2 out of 5 assignments used, quality = 0.99: H ALA 95 + QD2 LEU 96 OK 95 95 100 100 3.7-5.4 1112=94, 3361/2.1=88, 1113/2.1=85, 452/1189=81...(15) HE21 GLN 101 + QD2 LEU 96 OK 77 99 78 100 5.4-5.7 1202=91, 1201/2.1=90, 1198/3.2=85, 1194/3505=69...(27) H GLY 57 - QD2 LEU 96 far 0 97 0 - 7.3-7.8 HE21 GLN 59 - QD2 LEU 96 far 0 98 0 - 7.5-8.6 H LEU 122 - QD2 LEU 96 far 0 87 0 - 7.6-8.1 Violated in 0 structures by 0.00 A. Peak 3351 from c13no.peaks (7.91, -0.07, 21.49 ppm; 5.50 A increased from 5.26 A): 1 out of 2 assignments used, quality = 0.47: H VAL 119 + QD2 LEU 96 OK 47 99 48 100 5.0-5.7 3969/3949=98, 1315=98, 4.0/1753=84, 1314/2.1=81...(8) H GLN 91 - QD2 LEU 96 far 0 99 0 - 7.6-9.4 Violated in 19 structures by 0.13 A. Peak 3352 from c13no.peaks (8.49, -0.07, 21.49 ppm; 5.24 A): 1 out of 4 assignments used, quality = 0.99: H GLN 101 + QD2 LEU 96 OK 99 99 100 100 4.2-4.5 1140/2.1=92, 1141=91, 4.3/3465=80, 1137/3.2=79...(21) H ALA 116 - QD2 LEU 96 far 0 92 0 - 6.2-6.9 H GLN 59 - QD2 LEU 96 far 0 100 0 - 7.1-7.8 H LEU 89 - QD2 LEU 96 far 0 89 0 - 9.3-10.7 Violated in 0 structures by 0.00 A. Peak 3353 from c13no.peaks (6.92, 0.54, 26.34 ppm; 3.70 A): 2 out of 4 assignments used, quality = 1.00: QD PHE 92 + QD1 LEU 96 OK 100 100 100 100 2.4-3.7 148=86, 2.2/165=65, 3289/3318=50, 153/2.1=43...(18) H LEU 96 + QD1 LEU 96 OK 26 96 28 100 3.7-3.9 1188=75, 1185/2.1=73, 1186/3.2=55, 1189/2.1=53...(14) HE22 GLN 107 - QD1 LEU 96 far 0 76 0 - 6.7-7.4 HE22 GLN 59 - QD1 LEU 96 far 0 98 0 - 7.7-8.8 Violated in 0 structures by 0.00 A. Peak 3354 from c13no.peaks (7.04, 0.54, 26.34 ppm; 4.37 A): 1 out of 3 assignments used, quality = 0.97: QE PHE 92 + QD1 LEU 96 OK 97 97 100 100 2.2-3.4 165=96, 2.2/148=82, 167/2.1=77, 2.2/182=71...(17) QD PHE 50 - QD1 LEU 96 far 0 93 0 - 7.9-8.2 HD2 HIS 51 - QD1 LEU 96 far 0 100 0 - 8.2-8.9 Violated in 0 structures by 0.00 A. Peak 3355 from c13no.peaks (7.62, 0.54, 26.34 ppm; 4.77 A): 2 out of 5 assignments used, quality = 1.00: HE21 GLN 101 + QD1 LEU 96 OK 100 100 100 100 3.3-3.6 1201=94, 1194/3324=72, 1198/3.2=71, 1.7/1209=67...(29) H ALA 95 + QD1 LEU 96 OK 92 100 93 100 4.6-4.9 1113=77, 445/1188=75, 3361/2.1=68, 1112/2.1=62...(21) H LEU 122 - QD1 LEU 96 far 0 68 0 - 7.6-8.2 HE21 GLN 59 - QD1 LEU 96 far 0 100 0 - 8.0-8.9 H GLY 57 - QD1 LEU 96 far 0 100 0 - 9.4-9.9 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 3 assignments used, quality = 0.87: H VAL 104 + QD1 LEU 96 OK 87 87 100 100 4.2-4.7 2.9/3591=95, 725=83, 728/3589=73, 738/3331=58...(8) H ALA 115 - QD1 LEU 96 far 0 100 0 - 5.7-6.3 H GLY 121 - QD1 LEU 96 far 0 87 0 - 7.8-8.2 Violated in 0 structures by 0.00 A. Peak 3357 from c13no.peaks (8.12, 0.54, 26.34 ppm; 5.02 A): 1 out of 2 assignments used, quality = 0.97: H LEU 93 + QD1 LEU 96 OK 97 97 100 100 4.0-4.5 3.0/3332=93, 768=83, 767/3318=79, 440/148=70...(16) H LEU 62 - QD1 LEU 96 far 0 100 0 - 8.0-8.8 Violated in 0 structures by 0.00 A. Peak 3358 from c13no.peaks (8.49, 0.54, 26.34 ppm; 4.72 A): 1 out of 4 assignments used, quality = 0.99: H GLN 101 + QD1 LEU 96 OK 99 99 100 100 3.9-4.1 1140=99, 2.9/3331=84, 4.3/1609=73, 1141/2.1=67...(22) H ALA 116 - QD1 LEU 96 far 0 92 0 - 5.3-5.9 H GLN 59 - QD1 LEU 96 far 0 100 0 - 8.1-8.7 H LEU 89 - QD1 LEU 96 far 0 89 0 - 8.8-9.2 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 2 assignments used, quality = 0.91: H GLN 105 + QD1 LEU 96 OK 91 98 93 100 5.2-5.6 1220=97, 3.6/3591=96, 3295/3318=75, 637/725=75...(7) H GLU 60 - QD1 LEU 96 far 0 97 0 - 9.7-10.2 Violated in 7 structures by 0.03 A. Peak 3360 from c13no.peaks (6.92, 1.87, 25.04 ppm; 3.83 A): 2 out of 4 assignments used, quality = 0.95: H LEU 96 + HG LEU 96 OK 93 96 98 100 2.9-3.3 1185=96, 1188/2.1=62, 1186/3.0=61, 1189/2.1=56...(9) QD PHE 92 + HG LEU 96 OK 27 100 28 98 3.5-4.5 148/2.1=68, 153/2.1=47, ~165=41, ~167=39...(8) HE22 GLN 107 - HG LEU 96 far 0 76 0 - 9.0-11.2 HE22 GLN 59 - HG LEU 96 far 0 98 0 - 9.6-11.1 Violated in 1 structures by 0.02 A. Peak 3361 from c13no.peaks (7.63, 1.87, 25.04 ppm; 4.98 A): 1 out of 3 assignments used, quality = 0.92: H ALA 95 + HG LEU 96 OK 92 95 98 100 3.9-4.3 452/1185=85, 2.9/3310=76, 1113/2.1=75, 1112/2.1=64...(8) HE21 GLN 101 - HG LEU 96 far 10 99 10 - 5.0-5.5 H LEU 122 - HG LEU 96 far 0 87 0 - 9.3-11.4 Violated in 1 structures by 0.06 A. Peak 3362 from c13no.peaks (6.93, 0.92, 41.54 ppm; 4.38 A): 1 out of 2 assignments used, quality = 1.00: H LEU 96 + HB3 LEU 96 OK 100 100 100 100 3.3-3.6 3.8=100 QD PHE 92 - HB3 LEU 96 far 0 95 0 - 5.9-6.9 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 2 assignments used, quality = 1.00: H LEU 96 + HB2 LEU 96 OK 100 100 100 100 2.0-2.3 3.8=100 QD PHE 92 - HB2 LEU 96 far 0 95 0 - 5.0-6.1 Violated in 0 structures by 0.00 A. Peak 3364 from c13no.peaks (7.62, 1.54, 41.54 ppm; 5.11 A): 2 out of 2 assignments used, quality = 1.00: HE21 GLN 101 + HB2 LEU 96 OK 100 100 100 100 3.0-3.6 1198=93, 1.7/1206=73, 1194/3337=73, 1201/3.2=70...(22) H ALA 95 + HB2 LEU 96 OK 100 100 100 100 3.7-4.4 445/3.8=85, 1113/3.2=70, 3361/3.0=68, 3.6/3340=63...(12) 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 2 assignments used, quality = 0.98: H GLN 101 + HB2 LEU 96 OK 98 98 100 100 4.1-4.3 2.9/3509=90, 1140/3.2=80, 1141/3.2=70, 4109/3337=70...(16) H ALA 116 - HB2 LEU 96 far 0 100 0 - 9.0-9.9 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 2 assignments used, quality = 1.00: H LEU 96 + HA LEU 96 OK 100 100 100 100 2.8-2.9 3.0=100 QD PHE 92 - HA LEU 96 far 0 95 0 - 6.0-6.6 Violated in 0 structures by 0.00 A. Peak 3367 from c13no.peaks (8.52, 4.07, 53.19 ppm; 5.50 A increased from 5.32 A): 1 out of 2 assignments used, quality = 0.89: H GLN 101 + HA LEU 96 OK 89 89 100 100 5.1-5.4 1137/3.0=76, 1140/3.8=68, 4105/3345=63, 1141/3.8=60...(10) H ALA 116 - HA LEU 96 far 0 99 0 - 9.8-10.7 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 2 assignments used, quality = 0.00: H GLY 94 + HA LEU 96 far 0 100 0 - 6.6-6.9 H ALA 61 + HA LEU 96 far 0 98 0 - 9.9-10.7 Violated in 20 structures by 1.21 A. Peak 3369 from c13no.peaks (8.11, 4.07, 53.19 ppm; 5.50 A): 0 out of 2 assignments used, quality = 0.00: H LEU 93 + HA LEU 96 far 0 71 0 - 6.8-7.3 H ALA 102 + HA LEU 96 far 0 65 0 - 7.9-8.2 Violated in 20 structures by 1.20 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 5 assignments used, quality = 1.00: QG2 ILE 100 + HD3 PRO 97 OK 100 100 100 100 3.0-3.1 1614=78, 2.1/3378=53, 3465/3327=46, 3.0/2728=44...(25) HB3 LEU 96 + HD3 PRO 97 OK 90 90 100 100 2.0-2.2 3412/1.8=69, 3.2/3327=47, 4.8=43, 3.2/3325=35...(16) QD1 ILE 100 - HD3 PRO 97 far 2 73 3 - 3.6-4.2 QD1 LEU 118 - HD3 PRO 97 far 0 63 0 - 7.2-7.6 QD2 LEU 118 - HD3 PRO 97 far 0 97 0 - 9.5-9.9 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 = 1.00: HG12 ILE 100 + HD2 PRO 97 OK 100 100 100 100 3.6-3.8 3481=84, 3386/2.3=76, 2.9/3483=57, ~2728=53...(23) Violated in 0 structures by 0.00 A. Peak 3376 from c13no.peaks (0.54, 3.24, 50.60 ppm; 4.92 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + HD3 PRO 97 OK 100 100 100 100 3.6-3.7 3325=100, 2.1/3327=93, 1609/1614=84, ~1751=74...(20) 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 2.8-3.0 3386/2.3=78, 3375/1.8=75, 2.1/2728=75, 3.2/1614=67...(21) HB2 LEU 96 + HD3 PRO 97 OK 65 65 100 100 3.6-3.7 4.8=75, 3.2/3327=66, ~3412=66, 3.2/3325=53...(16) HB3 LEU 122 - HD3 PRO 97 far 0 100 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 3378 from c13no.peaks (1.82, 3.24, 50.60 ppm; 4.23 A): 1 out of 4 assignments used, quality = 1.00: HB ILE 100 + HD3 PRO 97 OK 100 100 100 100 2.0-2.2 3459=92, 2.1/1614=79, 3483/1.8=67, 235/240=64...(22) HG2 ARG 123 - HD3 PRO 97 far 0 100 0 - 6.9-10.5 HG2 ARG 103 - HD3 PRO 97 far 0 90 0 - 7.3-9.1 HB3 GLU 53 - HD3 PRO 97 far 0 68 0 - 9.7-10.4 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 6 assignments used, quality = 0.92: HG3 PRO 97 + HD3 PRO 97 OK 92 92 100 100 2.3-2.7 2.3=100 HB2 GLN 101 - HD3 PRO 97 far 0 63 0 - 5.3-5.4 HB3 PRO 58 - HD3 PRO 97 far 0 97 0 - 6.9-8.0 HG3 PRO 98 - HD3 PRO 97 far 0 89 0 - 8.0-8.1 QB GLN 105 - HD3 PRO 97 far 0 97 0 - 9.2-9.6 QG PRO 126 - HD3 PRO 97 far 0 89 0 - 9.3-18.3 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 5 assignments used, quality = 1.00: HG2 PRO 97 + HD3 PRO 97 OK 100 100 100 100 2.3-2.3 2.3=100 QG GLU 54 - HD3 PRO 97 far 0 87 0 - 5.0-5.6 HB VAL 119 - HD3 PRO 97 far 0 96 0 - 5.2-7.4 HG2 PRO 58 - HD3 PRO 97 far 0 81 0 - 8.5-9.6 HB2 PRO 126 - HD3 PRO 97 far 0 57 0 - 9.5-21.8 Violated in 0 structures by 0.00 A. Peak 3381 from c13no.peaks (2.59, 3.24, 50.60 ppm; 4.99 A): 1 out of 1 assignment used, quality = 0.99: HB2 PRO 97 + HD3 PRO 97 OK 99 99 100 100 4.0-4.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3382 from c13no.peaks (2.77, 3.24, 50.60 ppm; 5.00 A): 1 out of 1 assignment used, quality = 0.89: QB TYR 52 + HD3 PRO 97 OK 89 89 100 100 3.7-4.5 2.1/241=96, ~40=82, 2061/1.8=74, 3.9/228=65...(12) Violated in 0 structures by 0.00 A. Peak 3383 from c13no.peaks (4.06, 3.24, 50.60 ppm; 3.78 A): 1 out of 1 assignment used, quality = 0.99: HA LEU 96 + HD3 PRO 97 OK 99 99 100 100 2.4-2.5 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; 3.77 A increased from 3.55 A): 3 out of 4 assignments used, quality = 1.00: QG2 ILE 100 + HG2 PRO 97 OK 97 100 98 100 3.6-3.6 1614/2.3=63, 3.2/3386=51, 3.0/2726=40, 3465/3411=38...(24) HB3 LEU 96 + HG2 PRO 97 OK 88 90 98 100 3.7-3.8 3412/2.3=66, 3.0/3408=42, 3.2/3411=38, 3374/2.3=33...(16) QD1 ILE 100 + HG2 PRO 97 OK 73 73 100 100 3.7-3.8 2.1/3386=63, 2726=50, 2728/2.3=41, ~3375=34...(21) QD1 LEU 118 - HG2 PRO 97 far 0 63 0 - 7.9-8.4 Violated in 0 structures by 0.00 A. Peak 3386 from c13no.peaks (1.57, 2.28, 28.28 ppm; 4.00 A): 1 out of 3 assignments used, quality = 0.99: HG12 ILE 100 + HG2 PRO 97 OK 99 99 100 100 2.1-2.3 3375/2.3=60, 2.1/2726=54, ~2728=40, ~3395=38...(22) HB2 LEU 96 - HG2 PRO 97 far 0 65 0 - 5.4-5.5 HB3 LEU 122 - HG2 PRO 97 far 0 100 0 - 9.2-9.6 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 5 assignments used, quality = 0.98: HG3 PRO 97 + HG2 PRO 97 OK 98 98 100 100 1.8-1.8 1.8=100 HG3 PRO 98 - HG2 PRO 97 far 0 97 0 - 6.7-6.7 HB3 PRO 58 - HG2 PRO 97 far 0 90 0 - 8.4-9.5 QG PRO 126 - HG2 PRO 97 far 0 76 0 - 9.0-17.9 QB GLN 105 - HG2 PRO 97 far 0 100 0 - 9.2-9.6 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 2.3-2.3 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 2.3-2.3 2.3=100 QD ARG 103 - HG2 PRO 97 far 0 95 0 - 7.8-9.1 Violated in 0 structures by 0.00 A. Peak 3390 from c13no.peaks (2.28, 2.58, 31.19 ppm; 3.27 A): 1 out of 4 assignments used, quality = 1.00: HG2 PRO 97 + HB2 PRO 97 OK 100 100 100 100 2.3-2.3 2.3=100 QG GLU 54 - HB2 PRO 97 far 0 87 0 - 6.2-7.2 HB VAL 119 - HB2 PRO 97 far 0 96 0 - 8.5-11.0 HB2 PRO 126 - HB2 PRO 97 far 0 57 0 - 9.5-22.8 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 5 assignments used, quality = 1.00: HB3 PRO 97 + HB2 PRO 97 OK 100 100 100 100 1.8-1.8 1.8=100 QB GLU 99 - HB2 PRO 97 far 0 98 0 - 3.1-4.1 HG3 GLN 101 - HB2 PRO 97 far 0 90 0 - 5.4-5.7 HB2 GLN 101 - HB2 PRO 97 far 0 83 0 - 5.4-5.5 QB GLU 54 - HB2 PRO 97 far 0 85 0 - 7.6-8.7 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 - 4.5-4.6 QG PRO 126 - HB2 PRO 97 far 0 76 0 - 9.5-19.4 Violated in 0 structures by 0.00 A. Peak 3393 from c13no.peaks (1.80, 2.58, 31.19 ppm; 4.35 A increased from 4.10 A): 1 out of 2 assignments used, quality = 0.87: HB ILE 100 + HB2 PRO 97 OK 87 87 100 100 4.1-4.1 2.9/3395=56, 3459/3.0=55, 3483/3.0=50, 3458=46...(24) HG2 ARG 123 - HB2 PRO 97 far 0 71 0 - 8.4-12.1 Violated in 1 structures by 0.00 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 - 8.0-8.5 Violated in 20 structures by 3.95 A. Peak 3395 from c13no.peaks (1.16, 2.58, 31.19 ppm; 4.74 A): 1 out of 1 assignment used, quality = 1.00: HG13 ILE 100 + HB2 PRO 97 OK 100 100 100 100 3.9-4.2 2.9/3393=72, ~3386=63, 3478/3.0=62, 2.1/2727=57...(22) Violated in 1 structures by 0.00 A. Peak 3396 from c13no.peaks (0.88, 2.58, 31.19 ppm; 4.17 A): 0 out of 5 assignments used, quality = 0.00: QD1 ILE 100 + HB2 PRO 97 far 0 100 0 - 5.3-5.4 QG2 ILE 100 + HB2 PRO 97 far 0 89 0 - 5.5-5.5 QD2 LEU 122 + HB2 PRO 97 far 0 92 0 - 6.8-7.3 QQG VAL 104 + HB2 PRO 97 far 0 97 0 - 7.1-7.4 QD1 LEU 122 + HB2 PRO 97 far 0 93 0 - 7.4-8.3 Violated in 20 structures by 0.50 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 - 9.6-10.6 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 3 assignments used, quality = 0.82: HD3 PRO 98 + HB2 PRO 97 OK 82 90 100 91 3.3-3.5 3.8=82, 3399/1.8=33, 465/6.2=14, 8.4/3416=8 HD2 PRO 97 - HB2 PRO 97 far 0 100 0 - 3.9-3.9 HA GLU 54 - HB2 PRO 97 far 0 96 0 - 9.5-10.6 Violated in 0 structures by 0.00 A. Peak 3399 from c13no.peaks (3.82, 2.03, 31.19 ppm; 3.69 A): 2 out of 3 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 89 90 100 98 3.6-3.7 3.8=90, 3398/1.8=76, 465/6.2=15 HA GLU 54 - HB3 PRO 97 far 0 96 0 - 8.6-9.6 Violated in 0 structures by 0.00 A. Peak 3400 from c13no.peaks (4.77, 2.03, 31.19 ppm; 3.66 A): 1 out of 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 - 4.5-4.6 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 4 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 - HG2 PRO 109 far 0 98 0 - 7.8-10.6 HD3 PRO 97 - HG3 PRO 98 far 0 98 0 - 8.0-8.1 QD ARG 103 - HG3 PRO 97 far 0 99 0 - 9.0-10.3 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 - 4.6-4.6 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 10 assignments used, quality = 1.00: HD2 PRO 97 + HG3 PRO 97 OK 100 100 100 100 2.3-2.3 2.3=100 HD3 PRO 98 + HG3 PRO 98 OK 87 87 100 100 2.3-2.3 2.3=100 HA VAL 104 - HG2 PRO 109 far 0 76 0 - 4.6-6.6 HA3 GLY 110 - HG2 PRO 109 far 0 99 0 - 4.7-6.3 HD3 PRO 98 - HG3 PRO 97 far 0 90 0 - 5.3-5.7 HD3 PRO 112 - HG2 PRO 109 far 0 93 0 - 6.6-8.3 HA GLU 54 - HG3 PRO 97 far 0 96 0 - 7.0-8.0 HD2 PRO 97 - HG3 PRO 98 far 0 99 0 - 7.8-7.9 HA GLU 113 - HG2 PRO 109 far 0 79 0 - 7.9-8.5 HA VAL 104 - HG3 PRO 97 far 0 78 0 - 9.4-11.1 Violated in 0 structures by 0.00 A. Peak 3405 from c13no.peaks (0.90, 2.10, 28.28 ppm; 3.22 A): 2 out of 14 assignments used, quality = 0.71: QD2 LEU 118 + HG2 PRO 109 OK 56 95 60 98 2.5-4.2 3689/2.3=68, 3685/2.3=52, 3939/2.3=32, 3670/2.3=27...(15) QD1 LEU 118 + HG2 PRO 109 OK 34 61 60 92 2.4-4.4 ~3689=33, ~3685=28, 3940/2.3=23, ~3939=22...(13) QD1 ILE 100 - HG3 PRO 97 far 0 73 0 - 3.7-4.1 QG2 ILE 100 - HG3 PRO 97 far 0 100 0 - 3.8-4.4 HB3 LEU 96 - HG3 PRO 97 far 0 90 0 - 4.1-4.8 QG2 ILE 100 - HG2 PRO 109 far 0 99 0 - 6.5-8.2 QD1 LEU 118 - HG3 PRO 97 far 0 63 0 - 8.1-9.2 QG1 VAL 88 - HG2 PRO 109 far 0 99 0 - 8.2-9.1 QD1 ILE 100 - HG2 PRO 109 far 0 71 0 - 8.3-10.4 HB3 LEU 96 - HG3 PRO 98 far 0 87 0 - 8.5-8.5 QG2 ILE 100 - HG3 PRO 98 far 0 98 0 - 8.7-8.7 QD1 ILE 100 - HG3 PRO 98 far 0 70 0 - 8.7-9.0 HB3 LEU 96 - HG2 PRO 109 far 0 89 0 - 8.9-10.3 QD2 LEU 86 - HG2 PRO 109 far 0 92 0 - 9.6-12.0 Violated in 7 structures by 0.14 A. Peak 3407 from c13no.peaks (3.81, 2.28, 28.28 ppm; 3.20 A): 1 out of 5 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 - 5.3-5.4 HA GLU 54 - HG2 PRO 97 far 0 85 0 - 7.2-9.2 HA VAL 104 - HG2 PRO 97 far 0 92 0 - 9.2-9.7 HA2 GLY 94 - HG2 PRO 97 far 0 73 0 - 9.4-9.7 Violated in 0 structures by 0.00 A. Peak 3408 from c13no.peaks (4.07, 2.28, 28.28 ppm; 4.66 A increased from 3.73 A): 1 out of 2 assignments used, quality = 0.99: HA LEU 96 + HG2 PRO 97 OK 99 100 100 99 4.5-4.6 3344=94, 931/3411=58, ~3412=49, 3.0/3385=27...(6) HD2 PRO 58 - HG2 PRO 97 far 0 68 0 - 9.0-10.5 Violated in 0 structures by 0.00 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 3.9-3.9 3.8=100 Violated in 0 structures by 0.00 A. Peak 3410 from c13no.peaks (-0.08, 2.10, 28.28 ppm; 5.09 A): 1 out of 3 assignments used, quality = 0.99: QD2 LEU 96 + HG3 PRO 97 OK 99 99 100 100 3.7-3.8 1751/2.3=96, 3327/2.3=93, 1748/1.8=92, ~3325=57...(17) QD2 LEU 96 - HG2 PRO 109 far 0 98 0 - 7.2-8.7 QD2 LEU 96 - HG3 PRO 98 far 0 97 0 - 8.6-8.7 Violated in 0 structures by 0.00 A. Peak 3411 from c13no.peaks (-0.08, 2.28, 28.28 ppm; 4.86 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 96 + HG2 PRO 97 OK 99 99 100 100 3.5-3.7 1751/2.3=93, 3327/2.3=89, 1748=84, 3410/1.8=74...(19) Violated in 0 structures by 0.00 A. Peak 3412 from c13no.peaks (0.89, 3.82, 50.60 ppm; 3.67 A): 1 out of 6 assignments used, quality = 0.71: HB3 LEU 96 + HD2 PRO 97 OK 71 73 98 100 3.4-3.6 3.2/1751=49, 4.8=45, 3374/1.8=34, 1187/4.8=32...(17) QG2 ILE 100 - HD2 PRO 97 far 0 100 0 - 4.4-4.5 QD1 ILE 100 - HD2 PRO 97 far 0 90 0 - 4.4-5.1 QQG VAL 104 - HD2 PRO 97 far 0 73 0 - 6.4-6.8 QD1 LEU 122 - HD2 PRO 97 far 0 65 0 - 7.0-7.9 QD2 LEU 122 - HD2 PRO 97 far 0 63 0 - 7.0-7.4 Violated in 1 structures by 0.01 A. Peak 3413 from c13no.peaks (-0.08, 3.82, 50.60 ppm; 4.15 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 96 + HD2 PRO 97 OK 99 99 100 100 2.4-2.6 1751=93, 3327/1.8=80, 252/40=69, 3.2/3412=67...(22) Violated in 0 structures by 0.00 A. Peak 3414 from c13no.peaks (-0.07, 3.24, 50.60 ppm; 4.14 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 96 + HD3 PRO 97 OK 100 100 100 100 1.8-1.9 3327=100, 1751/1.8=86, 1748/2.3=63, 252/241=63...(23) 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 4.8-4.9 5.3=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 3.0-3.0 3418/2.3=83, 240/3.0=76, 246=75, 3419/2.3=69...(15) H ARG 103 - HB2 PRO 97 far 0 93 0 - 7.5-7.8 Violated in 0 structures by 0.00 A. Peak 3417 from c13no.peaks (8.25, 2.58, 31.19 ppm; 5.12 A): 0 out of 0 assignments used, quality = 0.00: Peak 3418 from c13no.peaks (7.36, 2.10, 28.28 ppm; 4.41 A): 1 out of 5 assignments used, quality = 1.00: H ILE 100 + HG3 PRO 97 OK 100 100 100 100 2.0-3.7 240/2.3=78, 246/2.3=75, 3419/1.8=58, 245/2.3=58...(10) H ILE 100 - HG3 PRO 98 far 0 98 0 - 6.3-6.4 H ARG 103 - HG3 PRO 97 far 0 99 0 - 6.5-8.3 H ARG 103 - HG2 PRO 109 far 0 97 0 - 9.3-10.9 H ARG 103 - HG3 PRO 98 far 0 96 0 - 9.6-9.9 Violated in 0 structures by 0.00 A. Peak 3419 from c13no.peaks (7.37, 2.28, 28.28 ppm; 5.18 A): 1 out of 2 assignments used, quality = 0.98: H ILE 100 + HG2 PRO 97 OK 98 98 100 100 2.0-2.1 3418/1.8=93, 240/2.3=88, 246/2.3=86, 3492/3386=76...(13) H ARG 103 - HG2 PRO 97 far 0 93 0 - 6.3-6.6 Violated in 0 structures by 0.00 A. Peak 3420 from c13no.peaks (6.55, 3.24, 50.60 ppm; 5.28 A): 1 out of 1 assignment used, quality = 0.96: QE TYR 52 + HD3 PRO 97 OK 96 96 100 100 3.6-4.0 2.2/241=98, 228=91, 3423/1.8=89, ~40=86...(14) Violated in 0 structures by 0.00 A. Peak 3421 from c13no.peaks (6.83, 3.24, 50.60 ppm; 4.75 A): 1 out of 1 assignment used, quality = 0.92: QD TYR 52 + HD3 PRO 97 OK 92 92 100 100 2.7-3.4 40/1.8=92, 241=91, 2.2/228=81, 2.1/3382=70...(12) Violated in 0 structures by 0.00 A. Peak 3422 from c13no.peaks (6.91, 3.24, 50.60 ppm; 5.06 A): 1 out of 3 assignments used, quality = 0.81: H LEU 96 + HD3 PRO 97 OK 81 81 100 100 4.8-4.8 4.8=100 HZ PHE 92 - HD3 PRO 97 far 0 78 0 - 6.7-7.7 QD PHE 92 - HD3 PRO 97 far 0 100 0 - 6.9-7.7 Violated in 0 structures by 0.00 A. Peak 3423 from c13no.peaks (6.56, 3.82, 50.60 ppm; 4.78 A): 1 out of 1 assignment used, quality = 0.87: QE TYR 52 + HD2 PRO 97 OK 87 87 100 100 3.3-3.9 2.2/40=98, 228/1.8=79, ~241=70, 240/1751=60...(14) 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 1 assignment used, quality = 0.81: QD TYR 52 + HD2 PRO 97 OK 81 81 100 100 1.9-2.5 40=81, 241/1.8=79, 2.2/3423=74, 2.1/2061=74...(12) 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 2 assignments used, quality = 0.99: H LEU 96 + HD2 PRO 97 OK 99 99 100 100 5.0-5.1 4.8=100 QD PHE 92 - HD2 PRO 97 far 0 98 0 - 7.5-8.1 Violated in 0 structures by 0.00 A. Peak 3428 from c13no.peaks (7.63, 3.82, 50.60 ppm; 5.07 A): 0 out of 3 assignments used, quality = 0.00: H ALA 95 + HD2 PRO 97 far 0 93 0 - 6.7-7.2 HE21 GLN 101 + HD2 PRO 97 far 0 99 0 - 7.5-8.3 H GLY 57 + HD2 PRO 97 far 0 96 0 - 9.3-10.0 Violated in 20 structures by 1.36 A. Peak 3429 from c13no.peaks (6.54, 2.28, 28.28 ppm; 5.02 A): 1 out of 1 assignment used, quality = 0.99: QE TYR 52 + HG2 PRO 97 OK 99 99 100 100 3.5-5.0 228/2.3=88, ~40=74, ~241=67, 240/3411=60...(13) Violated in 0 structures by 0.00 A. Peak 3430 from c13no.peaks (6.85, 2.28, 28.28 ppm; 4.66 A): 0 out of 0 assignments used, quality = 0.00: Peak 3431 from c13no.peaks (6.92, 2.28, 28.28 ppm; 4.82 A): 0 out of 4 assignments used, quality = 0.00: H LEU 96 + HG2 PRO 97 far 0 92 0 - 6.6-6.7 HZ PHE 92 + HG2 PRO 97 far 0 63 0 - 8.5-9.6 QD PHE 92 + HG2 PRO 97 far 0 100 0 - 8.8-9.6 HE22 GLN 107 + HG2 PRO 97 far 0 83 0 - 10.0-11.4 Violated in 20 structures by 1.54 A. Peak 3432 from c13no.peaks (6.83, 2.10, 28.28 ppm; 5.03 A): 1 out of 2 assignments used, quality = 0.85: QD TYR 52 + HG3 PRO 97 OK 85 85 100 100 3.4-4.1 40/2.3=84, 241/2.3=81, ~228=61, ~3429=57...(12) QD TYR 52 - HG3 PRO 98 far 0 81 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 3433 from c13no.peaks (3.58, 4.16, 66.36 ppm; 5.50 A increased from 4.56 A): 0 out of 1 assignment used, quality = 0.00: HA GLN 101 + HA PRO 98 far 0 89 0 - 5.6-5.7 Violated in 20 structures by 0.14 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 = 0.99: H ILE 100 + HA PRO 98 OK 99 99 100 100 4.6-4.7 454/469=80, 224/3.6=76, 3453/5.2=50, 246/5.0=48...(16) H ARG 103 - HA PRO 98 far 0 95 0 - 6.4-6.8 Violated in 0 structures by 0.00 A. Peak 3436 from c13no.peaks (7.63, 4.16, 66.36 ppm; 4.94 A): 0 out of 2 assignments used, quality = 0.00: HE21 GLN 101 + HA PRO 98 far 0 99 0 - 6.5-7.7 H ALA 95 + HA PRO 98 far 0 92 0 - 9.5-9.9 Violated in 20 structures by 1.65 A. Peak 3437 from c13no.peaks (8.10, 4.16, 66.36 ppm; 4.74 A): 1 out of 1 assignment used, quality = 0.92: H ALA 102 + HA PRO 98 OK 92 93 100 98 4.0-4.3 467/469=69, 2.9/3448=65, 5.1/4094=46, 2033/5.3=44...(7) Violated in 0 structures by 0.00 A. Peak 3438 from c13no.peaks (8.50, 4.16, 66.36 ppm; 4.03 A): 1 out of 1 assignment used, quality = 1.00: H GLN 101 + HA PRO 98 OK 100 100 100 100 3.9-4.0 469=100, 454/3435=47, 4105/4094=42, 467/3437=42...(15) Violated in 1 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 3.5-3.5 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 3.5-3.5 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 4.2-4.2 3.9=100 H GLU 99 - HB VAL 104 far 0 65 0 - 9.2-9.7 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 = 0.65: H ARG 103 + HB VAL 104 OK 65 65 100 100 4.9-5.3 3583/1.9=95, 486/4.0=91, 495/4.4=73, 3572/3.0=70...(15) H ILE 100 - HB3 PRO 98 far 0 99 0 - 6.2-6.2 H ILE 100 - HB VAL 104 far 0 71 0 - 7.1-7.6 H ARG 103 - HB3 PRO 98 far 0 95 0 - 8.4-8.8 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 - 9.7-10.0 Violated in 20 structures by 4.95 A. Peak 3444 from c13no.peaks (9.56, 3.90, 50.93 ppm; 5.36 A): 1 out of 1 assignment used, quality = 0.94: H GLU 99 + HD2 PRO 98 OK 94 95 100 100 2.7-2.7 5.6=88, 465/1.8=86, 1190/2.5=85, 1191/7.1=39...(7) 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 1 assignment used, quality = 0.95: H GLU 99 + HD3 PRO 98 OK 95 95 100 100 3.8-3.9 5.6=95, 1190/2.5=87, 3444/1.8=85, 6.2/3398=49...(9) Violated in 0 structures by 0.00 A. Peak 3446 from c13no.peaks (4.76, 3.90, 50.93 ppm; 3.32 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 97 + HD2 PRO 98 OK 100 100 100 100 2.5-2.6 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 2.4-2.4 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 1 assignment used, quality = 0.95: QB ALA 102 + HA PRO 98 OK 95 100 100 96 4.3-4.7 2.9/3437=68, 1793/469=57, 5.9/4094=39, 1796/2.3=32 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 4 assignments used, quality = 0.00: HB3 LEU 96 + HA PRO 98 far 0 100 0 - 5.8-6.0 QG2 ILE 100 + HA PRO 98 far 0 76 0 - 6.5-6.6 QD1 LEU 93 + HA PRO 98 far 0 96 0 - 9.1-9.9 QD1 LEU 118 + HA PRO 98 far 0 98 0 - 9.7-10.3 Violated in 20 structures by 0.81 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 1.9-3.2 4.3=90, 3453/2.1=76, 224/4.1=52, 233/3475=42...(16) H ARG 103 - QG GLU 99 far 0 87 0 - 4.7-5.8 Violated in 0 structures by 0.00 A. Peak 3451 from c13no.peaks (9.55, 2.34, 36.69 ppm; 4.51 A): 1 out of 1 assignment used, quality = 0.99: H GLU 99 + QG GLU 99 OK 99 99 100 100 1.9-3.9 4.1=100 Violated in 0 structures by 0.00 A. Peak 3452 from c13no.peaks (9.54, 2.04, 28.97 ppm; 3.87 A): 1 out of 1 assignment used, quality = 1.00: H GLU 99 + QB GLU 99 OK 100 100 100 100 2.2-2.7 3.4=100 Violated in 0 structures by 0.00 A. Peak 3453 from c13no.peaks (7.36, 2.04, 28.97 ppm; 3.83 A): 1 out of 2 assignments used, quality = 1.00: H ILE 100 + QB GLU 99 OK 100 100 100 100 2.6-3.3 4.0=86, 243/2.1=76, 224/1191=56, 233/3474=49...(16) H ARG 103 - QB GLU 99 far 0 99 0 - 5.5-6.0 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 9 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 - 3.5-6.1 HB2 GLN 101 - QG GLU 99 far 0 98 0 - 5.5-6.7 HG3 GLN 101 - QG GLU 99 far 0 100 0 - 6.0-7.8 QG PRO 126 - QG GLU 99 far 0 83 0 - 6.8-14.9 HB2 GLU 125 - QG GLU 99 far 0 97 0 - 8.5-14.6 HB3 PRO 58 - HG3 GLU 60 far 0 53 0 - 8.9-9.2 HB3 PRO 58 - QG GLU 99 far 0 65 0 - 9.0-11.1 QG PRO 126 - HG3 GLU 60 far 0 69 0 - 10.0-21.7 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 6 assignments used, quality = 0.57: HB2 ARG 103 + HA ILE 100 OK 57 60 100 95 2.1-2.9 3.0/3548=56, 3.0/3549=47, 4.3/737=40, 4.0/238=24...(8) HB VAL 104 - HA ILE 100 far 0 100 0 - 5.1-5.6 QB ARG 123 - HA ILE 100 far 0 99 0 - 5.7-8.0 HB3 GLN 101 - HA ILE 100 far 0 90 0 - 6.5-6.6 HB3 PRO 126 - HA ILE 100 far 0 92 0 - 8.5-18.8 HB3 PRO 98 - HA ILE 100 far 0 78 0 - 8.6-8.7 Violated in 0 structures by 0.00 A. Peak 3456 from c13no.peaks (2.04, 1.81, 38.78 ppm; 4.86 A increased from 3.89 A): 4 out of 6 assignments used, quality = 1.00: HB3 PRO 97 + HB ILE 100 OK 97 99 98 100 4.8-4.8 1.8/3393=78, 3.0/3378=77, 3.0/3483=70, ~1614=53...(22) HG3 GLN 101 + HB ILE 100 OK 95 96 100 99 3.9-4.8 4105/1136=73, 4102/235=56, 3323/3463=55, 3.9/3460=49...(9) HB2 GLN 101 + HB ILE 100 OK 90 90 100 99 4.6-4.7 4.1/1136=76, 3532/235=65, 3.0/3460=57, 3506/3463=43...(8) QB GLU 99 + HB ILE 100 OK 32 100 33 100 4.7-5.4 3453/235=84, 2.1/3457=74, 3474/2.9=69, ~1613=54...(14) QB GLU 54 - HB ILE 100 far 0 76 0 - 6.4-8.3 QG PRO 126 - HB ILE 100 far 0 65 0 - 9.5-17.3 Violated in 0 structures by 0.00 A. Peak 3457 from c13no.peaks (2.31, 1.81, 38.78 ppm; 4.95 A increased from 4.66 A): 1 out of 4 assignments used, quality = 0.73: QG GLU 99 + HB ILE 100 OK 73 73 100 100 3.6-4.9 4.3/235=78, 3475/2.9=73, 1613/2.1=72, 3477/2.9=72...(13) QB GLN 107 - HB ILE 100 far 0 92 0 - 9.3-11.4 QG GLU 125 - HB ILE 100 far 0 97 0 - 9.4-15.7 HB2 PRO 126 - HB ILE 100 far 0 100 0 - 9.7-20.7 Violated in 0 structures by 0.00 A. Peak 3458 from c13no.peaks (2.59, 1.81, 38.78 ppm; 5.37 A): 1 out of 1 assignment used, quality = 0.99: HB2 PRO 97 + HB ILE 100 OK 99 99 100 100 4.1-4.1 3.0/3378=87, 3393=86, 3.0/3483=82, 3395/2.9=80...(24) Violated in 0 structures by 0.00 A. Peak 3459 from c13no.peaks (3.23, 1.81, 38.78 ppm; 4.34 A): 1 out of 2 assignments used, quality = 1.00: HD3 PRO 97 + HB ILE 100 OK 100 100 100 100 2.0-2.2 3378=100, 1614/2.1=80, 1.8/3483=70, 240/235=66...(22) QD ARG 103 - HB ILE 100 far 0 96 0 - 6.3-8.0 Violated in 0 structures by 0.00 A. Peak 3460 from c13no.peaks (3.56, 1.81, 38.78 ppm; 5.40 A): 1 out of 1 assignment used, quality = 1.00: HA GLN 101 + HB ILE 100 OK 100 100 100 100 4.1-4.2 2.9/1136=98, 3331/3463=76, 6.1=68, ~1677=65...(19) 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 = 0.87: HD3 PRO 97 + HA ILE 100 OK 87 87 100 100 5.0-5.2 240/3.0=78, 3378/3.0=72, 1614/3.2=70, 2728/2732=60...(17) QD ARG 103 - HA ILE 100 far 15 97 15 - 4.6-5.6 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 3.3-3.6 1609/2.1=98, 2.1/3464=71, ~3465=64, 1140/1136=61...(24) 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 2.4-2.8 3465/2.1=97, 2.1/3463=77, 3472/3.2=77, ~1609=71...(21) Violated in 0 structures by 0.00 A. Peak 3465 from c13no.peaks (-0.08, 0.90, 19.22 ppm; 3.23 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 96 + QG2 ILE 100 OK 100 100 100 100 1.9-2.2 2.1/1609=72, 1743=49, 3472/3.0=43, 3464/2.1=34...(22) Violated in 0 structures by 0.00 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 4 assignments used, quality = 1.00: QG2 ILE 100 + HG12 ILE 100 OK 98 100 100 98 2.5-2.7 3.2=71, 1617/3482=28, 1674/237=25, 1609/3468=19...(17) QD1 ILE 100 + HG12 ILE 100 OK 78 78 100 100 2.1-2.1 2.1=100 HB3 LEU 96 - HG12 ILE 100 far 0 87 0 - 4.4-4.6 QD2 LEU 118 - HG12 ILE 100 far 0 95 0 - 8.9-9.8 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 4.5-4.9 1609/3.2=93, 3463/2.9=75, 2.1/3469=75, ~3472=70...(22) 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 2.8-3.3 3472/2.1=97, 3465/3.2=91, 2.1/3468=78, 3464/2.9=74...(22) 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 = 0.82: QD1 LEU 96 + HG13 ILE 100 OK 82 100 83 100 5.1-5.6 1609/3.2=99, 3468/1.8=93, 3463/2.9=87, ~3472=82...(20) Violated in 18 structures by 0.07 A. Peak 3471 from c13no.peaks (-0.08, 1.17, 28.28 ppm; 5.34 A): 1 out of 1 assignment used, quality = 0.97: QD2 LEU 96 + HG13 ILE 100 OK 97 100 98 100 4.0-4.5 3472/2.1=100, 3465/3.2=96, 3469/1.8=89, 3464/2.9=82...(18) Violated in 1 structures by 0.01 A. Peak 3472 from c13no.peaks (-0.08, 0.88, 12.75 ppm; 3.62 A increased from 3.41 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 96 + QD1 ILE 100 OK 100 100 100 100 3.2-3.5 3465/3.0=61, 240/3485=41, 3464/3.2=38, 3469/2.1=37...(22) Violated in 1 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 - 6.2-7.4 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 = 0.96: QB GLU 99 + HG13 ILE 100 OK 96 97 100 99 3.2-3.9 2.1/3475=56, 3453/233=51, ~2230=39, ~3477=39...(13) HB3 PRO 97 - HG13 ILE 100 far 0 81 0 - 4.8-5.2 HB2 GLN 101 - HG13 ILE 100 far 0 100 0 - 6.3-6.5 HG3 GLN 101 - HG13 ILE 100 far 0 100 0 - 6.5-7.1 QG PRO 126 - HG13 ILE 100 far 0 96 0 - 7.6-15.9 HB3 PRO 58 - HG13 ILE 100 far 0 85 0 - 8.1-9.5 HB2 GLU 125 - HG13 ILE 100 far 0 100 0 - 9.1-14.9 Violated in 1 structures by 0.00 A. Peak 3475 from c13no.peaks (2.32, 1.17, 28.28 ppm; 4.50 A): 1 out of 4 assignments used, quality = 0.89: QG GLU 99 + HG13 ILE 100 OK 89 89 100 100 1.9-2.8 2.1/3474=87, 3477/1.8=76, 4.3/233=60, 1613/3.2=56...(11) QG GLU 125 - HG13 ILE 100 far 0 89 0 - 7.2-14.1 HB2 PRO 126 - HG13 ILE 100 far 0 98 0 - 8.1-18.9 QB GLN 107 - HG13 ILE 100 far 0 78 0 - 9.7-11.9 Violated in 0 structures by 0.00 A. Peak 3476 from c13no.peaks (2.06, 1.58, 28.28 ppm; 3.63 A): 0 out of 7 assignments used, quality = 0.00: QB GLU 99 + HG12 ILE 100 far 0 89 0 - 4.4-5.3 HB3 PRO 97 + HG12 ILE 100 far 0 63 0 - 4.5-4.7 HG3 GLN 101 + HG12 ILE 100 far 0 97 0 - 6.1-6.9 HB3 PRO 58 + HG12 ILE 100 far 0 96 0 - 6.4-8.0 HB2 GLN 101 + HG12 ILE 100 far 0 99 0 - 6.6-6.9 QG PRO 126 + HG12 ILE 100 far 0 100 0 - 7.5-16.1 HB2 GLU 125 + HG12 ILE 100 far 0 100 0 - 9.3-15.4 Violated in 20 structures by 0.51 A. Peak 3477 from c13no.peaks (2.32, 1.58, 28.28 ppm; 4.60 A increased from 4.09 A): 1 out of 3 assignments used, quality = 0.89: QG GLU 99 + HG12 ILE 100 OK 89 89 100 100 2.8-4.4 3475/1.8=81, ~3474=65, 4.3/237=62, 1613/3.2=59...(12) HB2 PRO 126 - HG12 ILE 100 far 0 98 0 - 7.5-19.2 QG GLU 125 - HG12 ILE 100 far 0 89 0 - 8.1-14.4 Violated in 0 structures by 0.00 A. Peak 3478 from c13no.peaks (3.23, 1.17, 28.28 ppm; 4.91 A): 1 out of 3 assignments used, quality = 1.00: HD3 PRO 97 + HG13 ILE 100 OK 100 100 100 100 3.7-4.2 2728/2.1=88, 1614/3.2=79, 3378/2.9=79, 240/233=72...(22) QD ARG 103 - HG13 ILE 100 far 0 96 0 - 6.4-7.6 QD ARG 124 - HG13 ILE 100 far 0 97 0 - 9.4-12.8 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 1 assignment used, quality = 0.00: HA VAL 104 + HG13 ILE 100 far 0 97 0 - 8.0-8.9 Violated in 20 structures by 4.12 A. Peak 3481 from c13no.peaks (3.81, 1.58, 28.28 ppm; 4.57 A): 1 out of 6 assignments used, quality = 0.98: HD2 PRO 97 + HG12 ILE 100 OK 98 98 100 100 3.6-3.8 3375=98, 2.3/3386=83, 3483/2.9=64, ~2728=58...(23) HA GLU 54 - HG12 ILE 100 far 0 78 0 - 6.7-7.7 HD3 PRO 98 - HG12 ILE 100 far 0 68 0 - 7.2-7.6 HA VAL 104 - HG12 ILE 100 far 0 96 0 - 8.5-9.2 HD3 PRO 58 - HG12 ILE 100 far 0 99 0 - 8.9-10.4 HD2 PRO 126 - HG12 ILE 100 far 0 95 0 - 9.4-15.7 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 = 0.92: HA ILE 100 + HG12 ILE 100 OK 92 93 100 99 3.6-3.7 3.9=99 Violated in 0 structures by 0.00 A. Peak 3483 from c13no.peaks (3.81, 1.81, 38.78 ppm; 4.62 A): 1 out of 5 assignments used, quality = 0.98: HD2 PRO 97 + HB ILE 100 OK 98 98 100 100 3.7-3.8 1.8/3378=87, 3375/2.9=68, ~1614=64, 3.0/3393=60...(21) HD3 PRO 98 - HB ILE 100 far 0 68 0 - 6.7-6.7 HA VAL 104 - HB ILE 100 far 0 96 0 - 7.4-7.8 HA GLU 54 - HB ILE 100 far 0 78 0 - 8.3-9.4 HA2 GLY 94 - HB ILE 100 far 0 81 0 - 8.7-9.0 Violated in 0 structures by 0.00 A. Peak 3484 from c13no.peaks (4.31, 0.88, 12.75 ppm; 4.58 A): 1 out of 2 assignments used, quality = 0.75: HA ARG 123 + QD1 ILE 100 OK 75 89 100 85 3.5-4.6 4.2/2729=57, 4021=39, 2.5/4039=30, 3.9/631=16 HA LEU 122 - QD1 ILE 100 far 0 100 0 - 5.6-5.9 Violated in 2 structures by 0.00 A. Peak 3485 from c13no.peaks (6.54, 0.88, 12.75 ppm; 3.98 A): 1 out of 1 assignment used, quality = 0.99: QE TYR 52 + QD1 ILE 100 OK 99 100 100 100 2.6-3.7 237=69, 234/2.1=65, 240/3472=55, 2.2/3486=41...(9) Violated in 0 structures by 0.00 A. Peak 3486 from c13no.peaks (6.83, 0.88, 12.75 ppm; 5.33 A increased from 4.27 A): 1 out of 1 assignment used, quality = 0.98: QD TYR 52 + QD1 ILE 100 OK 98 98 100 100 3.8-5.2 2.2/3485=97, 252/3472=87, 241/2728=76, ~234=70...(6) Violated in 0 structures by 0.00 A. Peak 3487 from c13no.peaks (6.92, 0.88, 12.75 ppm; 4.92 A): 0 out of 4 assignments used, quality = 0.00: HE22 GLN 107 + QD1 ILE 100 far 0 78 0 - 6.0-6.7 QD PHE 92 + QD1 ILE 100 far 0 100 0 - 6.7-8.0 H LEU 96 + QD1 ILE 100 far 0 95 0 - 7.0-7.9 HE22 GLN 59 + QD1 ILE 100 far 0 99 0 - 8.7-9.7 Violated in 20 structures by 0.93 A. Peak 3488 from c13no.peaks (7.37, 0.88, 12.75 ppm; 3.93 A): 1 out of 2 assignments used, quality = 0.97: H ILE 100 + QD1 ILE 100 OK 97 100 98 100 3.6-3.9 233/2.1=80, 237/2.1=79, 235/3.2=73, 3.0/2732=67...(23) H ARG 103 - QD1 ILE 100 far 0 98 0 - 4.9-5.1 Violated in 4 structures by 0.01 A. Peak 3489 from c13no.peaks (8.49, 0.88, 12.75 ppm; 5.03 A increased from 4.47 A): 1 out of 4 assignments used, quality = 0.99: H GLN 101 + QD1 ILE 100 OK 99 99 100 100 4.7-4.9 1136/3.2=90, 5.3=85, 454/3488=84, 3.6/2732=83...(21) H GLY 127 - QD1 ILE 100 far 0 100 0 - 7.1-14.4 H ALA 116 - QD1 ILE 100 far 0 89 0 - 7.8-8.9 H GLN 59 - QD1 ILE 100 far 0 100 0 - 8.2-9.4 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 2.2-2.4 233=96, 237/1.8=80, 235/2.9=73, 3488/2.1=66...(20) H ARG 103 - HG13 ILE 100 far 0 89 0 - 5.4-5.8 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 2 assignments used, quality = 1.00: H GLN 101 + HG13 ILE 100 OK 100 100 100 100 4.2-4.4 1136/2.9=92, 454/233=87, 5.2=80, 3.6/424=76...(20) H GLY 127 - HG13 ILE 100 far 0 99 0 - 8.8-19.2 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 3.0-3.4 237=95, 233/1.8=77, 235/2.9=70, 3488/2.1=62...(22) H ARG 103 - HG12 ILE 100 far 0 89 0 - 6.6-6.8 Violated in 0 structures by 0.00 A. Peak 3493 from c13no.peaks (8.51, 1.58, 28.28 ppm; 4.69 A increased from 4.42 A): 1 out of 2 assignments used, quality = 0.93: H GLN 101 + HG12 ILE 100 OK 93 93 100 100 4.4-4.7 231/237=86, 1136/2.9=84, 1677/3.2=76, 5.2=74...(19) H ALA 116 - HG12 ILE 100 far 0 100 0 - 10.0-11.3 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 2 assignments used, quality = 0.99: H GLN 101 + HB ILE 100 OK 99 99 100 100 2.4-2.5 1136=99, 231/235=76, 1677/2.1=67, 3493/2.9=43...(22) H ALA 116 - HB ILE 100 far 0 100 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 3495 from c13no.peaks (7.37, 1.81, 38.78 ppm; 3.65 A): 1 out of 2 assignments used, quality = 1.00: H ILE 100 + HB ILE 100 OK 100 100 100 100 2.4-2.5 235=100, 454/1136=63, 1674/2.1=61, 233/2.9=59...(24) H ARG 103 - HB ILE 100 far 0 98 0 - 5.2-5.4 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 95 98 100 97 3.1-3.3 238=42, 4.0/3455=41, 486/737=33, 230/3497=32...(10) Violated in 0 structures by 0.00 A. Peak 3497 from c13no.peaks (8.06, 4.01, 63.38 ppm; 5.12 A): 1 out of 2 assignments used, quality = 0.81: H ALA 102 + HA ILE 100 OK 81 81 100 100 3.9-4.4 457/3.6=67, 6.3/3455=43, 6.9=41, 230/3496=40...(17) H GLY 106 - HA ILE 100 far 0 99 0 - 7.4-7.9 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 - 9.1-19.8 Violated in 0 structures by 0.00 A. Peak 3499 from c13no.peaks (8.92, 3.84, 44.13 ppm; 5.33 A): 0 out of 0 assignments used, quality = 0.00: Peak 3500 from c13no.peaks (0.54, 3.56, 60.67 ppm; 3.79 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + HA GLN 101 OK 100 100 100 100 2.8-3.2 3331=100, 3.2/3509=53, 1140/2.9=47, 3324/434=44...(26) Violated in 0 structures by 0.00 A. Peak 3501 from c13no.peaks (0.88, 3.56, 60.67 ppm; 3.35 A): 2 out of 5 assignments used, quality = 0.99: QQG VAL 104 + HA GLN 101 OK 94 95 100 99 1.8-2.0 3591/3331=44, 3504/656=42, 3512/3.0=40, 726/738=40...(15) QG2 ILE 100 + HA GLN 101 OK 91 92 100 99 3.2-3.4 1609/3331=44, 1677/2.9=40, ~1136=26, 3465/1752=25...(21) QD1 LEU 122 - HA GLN 101 far 0 90 0 - 5.7-6.2 QD1 ILE 100 - HA GLN 101 far 0 100 0 - 5.8-5.9 QD2 LEU 122 - HA GLN 101 far 0 89 0 - 6.7-7.4 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 4.6-4.8 2.1/3331=99, 1752=96, 3.2/3509=86, 1141/2.9=71...(26) 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 = 0.89: QD1 LEU 96 + HG2 GLN 101 OK 89 93 95 100 2.8-4.4 3324=81, 4092/1.8=64, 3.2/4096=60, 3591/3504=56...(29) QD1 LEU 96 - QG GLN 105 far 0 61 0 - 5.9-6.9 Violated in 1 structures by 0.02 A. Peak 3504 from c13no.peaks (0.88, 2.38, 34.43 ppm; 3.50 A increased from 3.30 A): 1 out of 10 assignments used, quality = 0.87: QQG VAL 104 + HG2 GLN 101 OK 87 94 95 97 3.2-4.2 3596=63, 3512/2.9=45, 3591/3324=40, 1211/5.1=25...(11) QQG VAL 104 - QG GLN 105 far 6 62 10 - 2.7-4.0 QG2 ILE 100 - HG2 GLN 101 far 0 92 0 - 3.9-5.4 QG2 ILE 100 - QG GLN 105 far 0 60 0 - 6.3-7.5 QD1 ILE 100 - HG2 GLN 101 far 0 100 0 - 6.3-7.7 QD1 LEU 122 - HG2 GLN 101 far 0 90 0 - 7.0-8.5 QD1 LEU 122 - QG GLN 105 far 0 58 0 - 7.3-8.7 QD2 LEU 122 - HG2 GLN 101 far 0 89 0 - 7.8-9.2 QD1 ILE 100 - QG GLN 105 far 0 70 0 - 8.1-9.4 QD2 LEU 122 - QG GLN 105 far 0 57 0 - 8.7-10.2 Violated in 2 structures by 0.04 A. Peak 3505 from c13no.peaks (-0.08, 2.38, 34.43 ppm; 5.36 A): 1 out of 2 assignments used, quality = 0.97: QD2 LEU 96 + HG2 GLN 101 OK 97 100 98 100 4.2-5.4 2.1/3503=98, 3.2/4096=90, ~3323=74, ~4092=73...(32) QD2 LEU 96 - QG GLN 105 far 0 70 0 - 7.8-8.9 Violated in 1 structures by 0.01 A. Peak 3506 from c13no.peaks (0.54, 2.06, 29.70 ppm; 5.18 A increased from 4.61 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + HB2 GLN 101 OK 100 100 100 100 4.9-5.1 3331/3.0=91, 3324/2.9=86, 3323/2.9=82, 4065/1.8=79...(28) Violated in 0 structures by 0.00 A. Peak 3507 from c13no.peaks (-0.06, 2.06, 29.70 ppm; 5.50 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 96 + HB2 GLN 101 far 0 90 0 - 5.6-5.9 QD2 LEU 96 + HB2 GLU 125 far 0 71 0 - 9.4-14.7 Violated in 20 structures by 0.32 A. Peak 3508 from c13no.peaks (1.95, 3.56, 60.67 ppm; 3.23 A): 1 out of 6 assignments used, quality = 1.00: * HB3 GLN 101 + HA GLN 101 OK 100 100 100 100 2.6-2.7 3.0=100 HB VAL 104 - HA GLN 101 far 0 92 0 - 3.8-4.3 HB2 LEU 93 - HA GLN 101 far 0 83 0 - 6.5-7.2 HG LEU 118 - HA GLN 101 far 0 90 0 - 8.1-8.9 HG LEU 122 - HA GLN 101 far 0 90 0 - 8.6-9.3 QB ARG 123 - HA GLN 101 far 0 76 0 - 9.5-11.1 Violated in 0 structures by 0.00 A. Peak 3509 from c13no.peaks (1.54, 3.56, 60.67 ppm; 3.93 A): 1 out of 2 assignments used, quality = 0.99: HB2 LEU 96 + HA GLN 101 OK 99 99 100 100 3.5-4.0 3.2/3331=61, 3339=54, 1.8/3335=43, 3337/434=42...(21) QG ARG 108 - HA GLN 101 far 0 97 0 - 8.2-9.4 Violated in 1 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; 2.96 A): 1 out of 4 assignments used, quality = 1.00: * HG2 GLN 101 + HB3 GLN 101 OK 100 100 100 100 2.3-2.9 2.9=100 QG GLN 105 - HB3 GLN 101 far 0 60 0 - 3.5-5.0 HB2 PRO 98 - HB3 GLN 101 far 0 63 0 - 6.5-6.7 HB2 PRO 58 - HB3 GLU 125 far 0 50 0 - 7.5-15.6 Violated in 0 structures by 0.00 A. Peak 3512 from c13no.peaks (0.90, 1.95, 29.70 ppm; 3.80 A increased from 3.58 A): 1 out of 13 assignments used, quality = 0.69: QQG VAL 104 + HB3 GLN 101 OK 69 71 100 98 3.5-3.8 3504/2.9=58, 1211/1214=42, 3501/3.0=30, ~3598=30...(11) QD2 LEU 122 - HB3 GLU 125 far 1 36 3 - 3.9-9.5 HB3 LEU 96 - HB3 GLN 101 far 0 76 0 - 4.4-5.0 QG2 ILE 100 - HB3 GLN 101 far 0 100 0 - 5.3-5.5 QD1 LEU 122 - HB3 GLU 125 far 0 38 0 - 5.5-11.7 QD1 ILE 100 - HB3 GLU 125 far 0 58 0 - 5.9-10.7 QD1 ILE 100 - HB3 GLN 101 far 0 89 0 - 7.5-7.6 QD1 LEU 122 - HB3 GLN 101 far 0 63 0 - 7.7-8.2 QG2 ILE 100 - HB3 GLU 125 far 0 72 0 - 7.9-13.0 QD2 LEU 122 - HB3 GLN 101 far 0 60 0 - 8.3-9.0 QQG VAL 104 - HB3 GLU 125 far 0 44 0 - 9.4-15.1 QD2 LEU 118 - HB3 GLN 101 far 0 87 0 - 9.7-10.3 QD2 LEU 118 - HB3 GLU 125 far 0 57 0 - 9.8-15.9 Violated in 4 structures by 0.00 A. Peak 3513 from c13no.peaks (0.55, 1.95, 29.70 ppm; 5.27 A increased from 4.69 A): 1 out of 1 assignment used, quality = 0.99: QD1 LEU 96 + HB3 GLN 101 OK 99 99 100 100 4.9-5.0 3331/3.0=92, 3503/2.9=88, 4062/1.8=83, 3323/2.9=83...(27) 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 - 6.3-6.4 QD2 LEU 96 + HB3 GLU 125 far 0 55 0 - 9.1-14.2 Violated in 20 structures by 0.88 A. Peak 3516 from c13no.peaks (3.57, 1.95, 29.70 ppm; 3.85 A): 1 out of 1 assignment used, quality = 0.99: HA GLN 101 + HB3 GLN 101 OK 99 99 100 100 2.6-2.7 3.0=100 Violated in 0 structures by 0.00 A. Peak 3517 from c13no.peaks (0.90, 2.06, 29.70 ppm; 4.49 A increased from 3.78 A): 2 out of 11 assignments used, quality = 0.93: HB3 LEU 96 + HB2 GLN 101 OK 76 76 100 100 3.7-4.3 3599/2.9=76, 4093/2.9=72, ~4096=52, 3.2/3506=50...(27) QQG VAL 104 + HB2 GLN 101 OK 71 71 100 100 4.1-4.4 3512/1.8=92, 3504/2.9=74, 1211/1213=65, ~3598=43...(11) QG2 ILE 100 - HB2 GLN 101 far 0 100 0 - 4.8-5.0 QD2 LEU 122 - HB2 GLU 125 far 0 44 0 - 5.0-10.1 QD1 LEU 122 - HB2 GLU 125 far 0 46 0 - 6.6-12.4 QD1 ILE 100 - HB2 GLN 101 far 0 89 0 - 6.6-6.8 QD1 ILE 100 - HB2 GLU 125 far 0 69 0 - 6.7-11.0 QD1 LEU 122 - HB2 GLN 101 far 0 63 0 - 7.3-7.9 QD2 LEU 122 - HB2 GLN 101 far 0 60 0 - 7.5-8.2 QG2 ILE 100 - HB2 GLU 125 far 0 84 0 - 8.8-13.3 QD2 LEU 118 - HB2 GLU 125 far 0 67 0 - 9.9-16.9 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 - 5.4-5.7 HA PRO 97 + QG GLN 105 far 0 71 0 - 9.5-11.0 Violated in 20 structures by 1.06 A. Peak 3521 from c13no.peaks (6.92, 3.56, 60.67 ppm; 5.50 A increased from 5.39 A): 0 out of 3 assignments used, quality = 0.00: H LEU 96 + HA GLN 101 far 2 97 3 - 5.6-6.0 QD PHE 92 + HA GLN 101 far 0 99 0 - 6.9-8.0 HE22 GLN 107 + HA GLN 101 far 0 73 0 - 7.4-8.2 Violated in 1 structures by 0.00 A. Peak 3522 from c13no.peaks (7.36, 3.56, 60.67 ppm; 4.68 A increased from 4.40 A): 1 out of 2 assignments used, quality = 1.00: H ARG 103 + HA GLN 101 OK 100 100 100 100 4.1-4.4 244=97, 230/3.6=82, 486/738=66, 242/4.8=63...(14) H ILE 100 - HA GLN 101 far 0 99 0 - 5.1-5.2 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 2 assignments used, quality = 1.00: HE21 GLN 101 + HA GLN 101 OK 100 100 100 100 2.5-3.8 475=100, 1194/656=87, 3.4/4089=83, 1.7/477=80...(17) H ALA 95 - HA GLN 101 far 0 97 0 - 7.2-7.7 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 2 assignments used, quality = 0.99: H GLN 101 + HA GLN 101 OK 99 99 100 100 2.7-2.7 2.9=100 H ALA 116 - HA GLN 101 far 0 100 0 - 9.9-10.6 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 - 6.4-6.7 Violated in 0 structures by 0.00 A. Peak 3526 from c13no.peaks (7.98, 3.56, 60.67 ppm; 4.19 A): 1 out of 1 assignment used, quality = 0.90: H VAL 104 + HA GLN 101 OK 90 90 100 100 3.5-3.8 738=82, 494/516=47, 486/244=46, 728/3598=45...(12) Violated in 0 structures by 0.00 A. Peak 3529 from c13no.peaks (7.36, 1.95, 29.70 ppm; 5.50 A increased from 4.59 A): 1 out of 3 assignments used, quality = 0.99: H ARG 103 + HB3 GLN 101 OK 99 99 100 100 5.1-5.5 458/1214=90, 244/3.0=84, 242/5.8=64, 5.6/3512=61...(7) H ILE 100 - HB3 GLN 101 far 0 100 0 - 5.9-5.9 H ILE 100 - HB3 GLU 125 far 0 72 0 - 10.0-16.8 Violated in 3 structures by 0.00 A. Peak 3530 from c13no.peaks (8.09, 1.95, 29.70 ppm; 4.21 A): 1 out of 2 assignments used, quality = 1.00: H ALA 102 + HB3 GLN 101 OK 100 100 100 100 3.1-3.6 1214=97, 1213/1.8=96, 457/3531=58, 1211/3512=51...(12) H GLY 106 - HB3 GLN 101 far 0 83 0 - 7.3-7.7 Violated in 0 structures by 0.00 A. Peak 3531 from c13no.peaks (8.51, 1.95, 29.70 ppm; 3.74 A): 1 out of 3 assignments used, quality = 0.93: H GLN 101 + HB3 GLN 101 OK 93 93 100 100 3.5-3.6 4.1=78, 3535/1.8=76, 4109/2.9=54, 4105/2.9=50...(19) H GLY 127 - HB3 GLU 125 far 0 51 0 - 4.4-7.5 H GLN 59 - HB3 GLU 125 far 0 51 0 - 7.0-15.8 Violated in 0 structures by 0.00 A. Peak 3532 from c13no.peaks (7.36, 2.06, 29.70 ppm; 4.58 A increased from 4.07 A): 1 out of 2 assignments used, quality = 0.99: H ILE 100 + HB2 GLN 101 OK 99 100 100 99 4.4-4.4 231/3535=82, 4102/2.9=51, 6.9=29, 3488/6.8=28...(10) H ARG 103 - HB2 GLN 101 far 0 99 0 - 4.8-5.3 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 2 assignments used, quality = 0.96: H ALA 102 + HB2 GLN 101 OK 96 96 100 100 2.6-3.0 1213=96, 1214/1.8=81, 467/4.1=52, 4104/2.9=37...(11) H GLY 106 - HB2 GLN 101 far 0 65 0 - 8.3-8.5 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 3 assignments used, quality = 0.00: H GLY 128 + HB2 GLU 125 far 0 83 0 - 5.0-9.1 H VAL 104 + HB2 GLN 101 far 0 81 0 - 5.7-6.1 H GLY 121 + HB2 GLU 125 far 0 62 0 - 6.0-13.4 Violated in 20 structures by 1.44 A. Peak 3535 from c13no.peaks (8.52, 2.06, 29.70 ppm; 3.55 A): 1 out of 3 assignments used, quality = 0.78: H GLN 101 + HB2 GLN 101 OK 78 78 100 100 2.2-2.3 4.1=67, 3531/1.8=65, 457/1213=44, 4109/2.9=40...(17) H GLY 127 - HB2 GLU 125 far 6 44 13 - 2.9-7.6 H GLN 59 - HB2 GLU 125 far 0 44 0 - 7.6-17.2 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 - 7.2-7.6 QE PHE 47 - HA LEU 86 far 0 63 0 - 7.7-8.1 Violated in 0 structures by 0.00 A. Peak 3537 from c13no.peaks (7.97, 4.18, 58.27 ppm; 4.17 A): 1 out of 1 assignment used, quality = 0.99: H VAL 104 + HA ARG 103 OK 99 99 100 100 3.5-3.6 3.6=100 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 7 assignments used, quality = 1.00: HA ARG 103 + HB3 ARG 103 OK 100 100 100 100 2.3-2.8 3.0=100 HA LEU 118 - HB3 ARG 103 far 0 97 0 - 6.5-9.4 HA LEU 118 - HB2 ARG 124 far 0 42 0 - 7.5-12.9 HA PRO 98 - HB3 ARG 103 far 0 81 0 - 8.2-10.1 HA3 GLY 57 - HB2 ARG 124 far 0 25 0 - 8.3-13.6 HA GLU 67 - QB ARG 46 far 0 29 0 - 8.6-10.2 HA2 GLY 39 - QB ARG 46 far 0 30 0 - 9.4-10.8 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 = 0.88: QD1 LEU 122 + HB2 ARG 103 OK 76 85 95 94 2.3-3.3 3546/3.3=48, 4036/3.0=46, 3556/1.8=24, 3994/3568=20...(11) QG2 ILE 100 + HB2 ARG 103 OK 49 96 78 66 3.2-3.6 1676/3569=27, 3.2/3455=23, ~3548=15, ~3549=14...(7) QD2 LEU 122 - HB2 ARG 103 poor 19 83 23 - 3.1-3.8 QD1 ILE 100 - HB2 ARG 103 far 0 99 0 - 3.6-4.4 QQG VAL 104 - HB2 ARG 103 far 0 90 0 - 3.9-4.3 QD2 LEU 118 - HB2 ARG 103 far 0 65 0 - 6.4-8.0 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 5 assignments used, quality = 0.97: HA ARG 103 + HG3 ARG 103 OK 97 100 98 99 2.3-3.5 3.8=77, 3552/2.5=52, 3.0/3562=43, ~448=35...(14) HA LEU 118 - HG3 ARG 103 far 0 97 0 - 6.3-10.0 HA LEU 118 - HG3 ARG 123 far 0 94 0 - 6.9-10.1 HA3 GLY 57 - HG3 ARG 123 far 0 64 0 - 7.5-9.3 HA PRO 98 - HG3 ARG 103 far 0 81 0 - 8.7-10.3 Violated in 4 structures by 0.00 A. Peak 3545 from c13no.peaks (4.18, 1.83, 27.63 ppm; 3.48 A): 1 out of 7 assignments used, quality = 0.62: HA LEU 86 + HG LEU 86 OK 62 62 100 100 2.4-3.4 3.6=87, 827/2.1=78, ~3055=30, ~1098=27...(9) HA ARG 103 - HG2 ARG 103 far 18 100 18 - 3.6-4.0 HA LEU 118 - HG2 ARG 103 far 0 97 0 - 6.7-8.8 HA LEU 118 - HG2 ARG 123 far 0 92 0 - 7.0-8.9 HA3 GLY 57 - HG2 ARG 123 far 0 62 0 - 7.2-9.1 HA PRO 98 - HG2 ARG 103 far 0 81 0 - 9.2-10.5 HA ARG 103 - HG2 ARG 123 far 0 97 0 - 9.7-13.5 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 = 0.53: QD1 LEU 122 + QD ARG 103 OK 53 65 90 91 2.0-3.5 2.1/4008=38, 4036/2.5=34, 4007=33, 3543/3.3=25...(11) QG2 ILE 100 - QD ARG 103 far 0 100 0 - 3.5-5.5 QQG VAL 104 - QD ARG 103 far 0 73 0 - 3.7-5.4 QD2 LEU 122 - QD ARG 103 far 0 63 0 - 3.9-4.2 QD1 ILE 100 - QD ARG 103 far 0 90 0 - 4.1-5.5 QD2 LEU 118 - QD ARG 103 far 0 85 0 - 4.7-6.9 HB3 LEU 96 - QD ARG 103 far 0 73 0 - 7.6-9.5 Violated in 2 structures by 0.02 A. Peak 3547 from c13no.peaks (3.25, 1.83, 27.63 ppm; 3.32 A): 1 out of 7 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 - 3.5-9.0 HD3 PRO 97 - HG2 ARG 123 far 0 86 0 - 6.9-10.5 QD ARG 103 - HG2 ARG 123 far 0 94 0 - 7.1-10.4 HD3 PRO 97 - HG2 ARG 103 far 0 92 0 - 7.3-9.1 QD ARG 124 - HG2 ARG 103 far 0 57 0 - 9.2-13.2 HA LEU 73 - HG LEU 86 far 0 53 0 - 9.4-11.7 Violated in 0 structures by 0.00 A. Peak 3548 from c13no.peaks (4.00, 1.83, 27.63 ppm; 4.07 A increased from 3.83 A): 1 out of 8 assignments used, quality = 0.93: HA ILE 100 + HG2 ARG 103 OK 93 97 100 95 2.8-4.1 3455/3.0=60, 3549/1.8=58, 737/5.6=25, 421=20...(9) QA GLY 121 - HG2 ARG 123 far 0 67 0 - 4.3-6.8 HA ILE 100 - HG2 ARG 123 far 0 92 0 - 5.8-10.1 QA GLY 121 - HG2 ARG 103 far 0 73 0 - 7.4-8.9 HB3 SER 79 - HG LEU 86 far 0 65 0 - 7.6-10.6 HB3 SER 111 - HG LEU 86 far 0 63 0 - 8.1-10.5 HA GLN 105 - HG2 ARG 103 far 0 65 0 - 8.7-9.7 HA PRO 112 - HG LEU 86 far 0 46 0 - 9.3-10.7 Violated in 2 structures by 0.00 A. Peak 3549 from c13no.peaks (4.01, 1.74, 27.63 ppm; 4.72 A increased from 4.19 A): 1 out of 2 assignments used, quality = 1.00: HA ILE 100 + HG3 ARG 103 OK 100 100 100 100 3.2-4.6 3548/1.8=90, 3455/3.0=78, 4005/4036=69, 737/5.6=40...(8) HA ILE 100 - HG3 ARG 123 far 0 98 0 - 6.5-9.3 Violated in 0 structures by 0.00 A. Peak 3550 from c13no.peaks (3.25, 1.74, 27.63 ppm; 3.22 A): 1 out of 6 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 - 4.0-8.2 HD3 PRO 97 - HG3 ARG 103 far 0 92 0 - 7.2-9.7 HD3 PRO 97 - HG3 ARG 123 far 0 88 0 - 7.4-10.0 QD ARG 103 - HG3 ARG 123 far 0 96 0 - 8.0-10.1 HD2 ARG 108 - HG3 ARG 103 far 0 83 0 - 9.7-12.7 Violated in 0 structures by 0.00 A. Peak 3551 from c13no.peaks (4.01, 3.24, 43.81 ppm; 3.85 A increased from 3.42 A): 1 out of 3 assignments used, quality = 0.56: HA ARG 46 + QD ARG 46 OK 56 61 95 97 2.0-4.3 4.2=74, 3.0/661=57, ~664=39, ~1961=32...(6) HA ILE 100 - QD ARG 103 far 0 100 0 - 4.6-5.6 HA GLN 71 - QD ARG 46 far 0 55 0 - 7.6-11.1 Violated in 1 structures by 0.02 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 2.1-2.5 445=85, 3544/2.5=67, 3.0/3560=45, 3.6/3561=37...(14) HA LEU 118 - QD ARG 103 far 0 87 0 - 5.0-7.2 HA GLU 99 - QD ARG 103 far 0 76 0 - 7.1-8.2 HA PRO 98 - QD ARG 103 far 0 95 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 3554 from c13no.peaks (0.89, 1.74, 27.63 ppm; 3.28 A): 0 out of 14 assignments used, quality = 0.00: QD1 LEU 122 + HG3 ARG 103 poor 18 65 28 - 2.1-4.3 QD1 ILE 100 + HG3 ARG 123 far 15 86 18 - 2.8-5.2 QD2 LEU 122 + HG3 ARG 123 far 6 59 10 - 2.6-4.7 QG2 ILE 100 + HG3 ARG 103 far 2 100 3 - 2.8-5.7 QQG VAL 104 + HG3 ARG 103 far 2 73 3 - 3.2-5.9 QD2 LEU 122 + HG3 ARG 103 far 0 63 0 - 3.5-4.5 QD1 ILE 100 + HG3 ARG 103 far 0 90 0 - 3.9-5.4 QD1 LEU 122 + HG3 ARG 123 far 0 61 0 - 4.7-6.6 QG2 ILE 100 + HG3 ARG 123 far 0 98 0 - 5.2-6.6 QD2 LEU 118 + HG3 ARG 103 far 0 85 0 - 5.9-9.1 HB3 LEU 96 + HG3 ARG 103 far 0 73 0 - 6.7-9.6 QQG VAL 104 + HG3 ARG 123 far 0 69 0 - 8.4-9.7 QD2 LEU 118 + HG3 ARG 123 far 0 81 0 - 8.7-11.0 HB3 LEU 96 + HG3 ARG 123 far 0 69 0 - 9.0-11.1 Violated in 5 structures by 0.01 A. Peak 3555 from c13no.peaks (0.88, 1.83, 27.63 ppm; 3.07 A): 5 out of 14 assignments used, quality = 0.99: QD1 LEU 122 + HG2 ARG 103 OK 89 96 98 95 1.8-3.1 4036/1.8=61, 3546/2.5=44, 3543/448=29, 4005/3548=26...(9) QD2 LEU 122 + HG2 ARG 103 OK 80 95 98 86 2.3-3.0 ~4036=34, 4008/2.5=31, ~3546=26, ~4007=22...(9) QD2 LEU 86 + HG LEU 86 OK 61 61 100 100 2.1-2.1 2.1=100 QD2 LEU 122 + HG2 ARG 123 OK 26 89 38 80 2.4-5.4 934/3.9=31, 1302/1301=30, 4039/2.5=27, 1340/5.2=14...(9) QD1 ILE 100 + HG2 ARG 123 OK 23 97 38 65 2.2-5.7 2729/2.5=37, 3484/3.9=22, 631=15, 4039/2.5=15 QD1 ILE 100 - HG2 ARG 103 far 2 100 3 - 2.9-4.4 QG2 ILE 100 - HG2 ARG 103 far 2 85 3 - 2.8-4.9 QG2 ILE 100 - HG2 ARG 123 far 0 78 0 - 4.1-7.5 QD1 LEU 122 - HG2 ARG 123 far 0 90 0 - 4.2-6.7 QQG VAL 104 - HG2 ARG 103 far 0 98 0 - 4.5-5.9 QG1 VAL 88 - HG LEU 86 far 0 37 0 - 5.8-8.7 QQG VAL 104 - HG2 ARG 123 far 0 93 0 - 7.4-10.0 QG2 VAL 77 - HG LEU 86 far 0 64 0 - 9.0-11.0 Violated in 0 structures by 0.00 A. Peak 3556 from c13no.peaks (0.88, 1.92, 31.19 ppm; 3.88 A increased from 3.45 A): 3 out of 10 assignments used, quality = 0.99: QD1 LEU 122 + HB3 ARG 103 OK 94 96 100 99 2.0-3.9 4036/3.0=68, 3546/3.3=55, 3543/1.8=52, 3994/3566=32...(10) QD2 LEU 122 + HB3 ARG 103 OK 76 95 85 95 3.3-4.3 4008/3.3=46, ~4036=37, ~3546=34, ~3543=33...(9) QG2 ILE 100 + HB3 ARG 103 OK 38 85 53 85 3.2-4.8 3543/1.8=34, ~3455=34, 1676/4.3=31, ~3548=23...(8) QD1 ILE 100 - HB3 ARG 103 far 5 100 5 - 3.6-5.0 QQG VAL 104 - HB3 ARG 103 far 0 98 0 - 4.0-5.2 QD2 LEU 122 - HB2 ARG 124 far 0 40 0 - 5.0-8.1 QD1 ILE 100 - HB2 ARG 124 far 0 46 0 - 7.0-9.2 QD1 LEU 122 - HB2 ARG 124 far 0 40 0 - 7.1-10.0 QG2 ILE 100 - HB2 ARG 124 far 0 33 0 - 9.0-11.2 QG1 VAL 88 - QB ARG 46 far 0 35 0 - 9.6-11.4 Violated in 0 structures by 0.00 A. Peak 3557 from c13no.peaks (1.34, 4.18, 58.27 ppm; 3.63 A): 1 out of 4 assignments used, quality = 0.69: HB3 LEU 86 + HA LEU 86 OK 69 69 100 100 2.9-3.0 2.9=100 HB3 LEU 89 - HA LEU 86 poor 14 68 20 - 3.3-4.2 HB3 LEU 65 - HA LEU 86 far 0 62 0 - 9.3-10.4 HB3 LEU 62 - HA LEU 86 far 0 45 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 3558 from c13no.peaks (1.45, 4.18, 58.27 ppm; 3.88 A): 1 out of 2 assignments used, quality = 0.98: QB ALA 102 + HA ARG 103 OK 98 100 100 98 3.7-3.9 242/3.0=74, 5.1=45, ~230=28, ~458=27...(12) HB3 LEU 118 - HA ARG 103 far 0 85 0 - 6.7-7.7 Violated in 1 structures by 0.00 A. Peak 3559 from c13no.peaks (0.89, 4.18, 58.27 ppm; 3.10 A): 1 out of 8 assignments used, quality = 0.69: QD2 LEU 86 + HA LEU 86 OK 69 69 100 100 2.0-2.9 827=99, 2.1/3545=53, 1098/3.0=41, ~3055=23...(9) QD1 LEU 122 - HA ARG 103 far 0 85 0 - 4.3-4.9 QG1 VAL 88 - HA LEU 86 far 0 52 0 - 4.5-6.9 QQG VAL 104 - HA ARG 103 far 0 90 0 - 4.6-4.7 QD2 LEU 122 - HA ARG 103 far 0 83 0 - 5.2-6.0 QG2 ILE 100 - HA ARG 103 far 0 96 0 - 5.5-5.8 QD1 ILE 100 - HA ARG 103 far 0 99 0 - 6.1-6.4 QD2 LEU 118 - HA ARG 103 far 0 65 0 - 7.5-8.3 Violated in 0 structures by 0.00 A. Peak 3560 from c13no.peaks (7.37, 3.24, 43.81 ppm; 4.48 A increased from 4.22 A): 1 out of 5 assignments used, quality = 0.95: H ARG 103 + QD ARG 103 OK 95 97 98 100 4.3-4.5 3.0/3552=77, 3562/2.5=73, 3568/3.3=72, 3566/3.3=70...(17) H TRP 72 - QD ARG 46 far 0 75 0 - 6.5-9.8 H ILE 100 - QD ARG 103 far 0 100 0 - 7.1-8.0 H GLU 67 - QD ARG 46 far 0 75 0 - 7.9-12.4 QE PHE 47 - QD ARG 46 far 0 97 0 - 8.0-9.5 Violated in 3 structures by 0.00 A. Peak 3561 from c13no.peaks (7.98, 3.24, 43.81 ppm; 4.72 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 3.3-4.7 729=91, 3569/3.3=74, 3.6/3552=73, 486/3560=65...(9) H GLY 121 - QD ARG 103 far 0 97 0 - 6.6-8.6 H ARG 70 - QD ARG 46 far 0 87 0 - 7.7-11.2 H GLU 41 - QD ARG 46 far 0 88 0 - 7.8-8.4 H ARG 124 - QD ARG 103 far 0 71 0 - 7.8-10.3 H LEU 73 - QD ARG 46 far 0 87 0 - 8.3-11.0 Violated in 0 structures by 0.00 A. Peak 3562 from c13no.peaks (7.38, 1.74, 27.63 ppm; 4.08 A increased from 3.84 A): 1 out of 4 assignments used, quality = 0.85: H ARG 103 + HG3 ARG 103 OK 85 85 100 100 2.8-4.1 3.0/3544=72, 4.8=60, 3564/1.8=60, 1963/2.5=56...(18) H ILE 100 - HG3 ARG 103 far 0 93 0 - 5.9-7.2 H ILE 100 - HG3 ARG 123 far 0 89 0 - 7.3-10.7 H ARG 103 - HG3 ARG 123 far 0 81 0 - 9.4-11.8 Violated in 2 structures by 0.00 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 = 0.81: H ARG 123 + HG3 ARG 123 OK 81 93 88 100 2.2-4.5 1301/1.8=86, 4.9=67, 612/2.5=61, 1300/2.5=51...(14) H ARG 123 - HG3 ARG 103 far 0 97 0 - 7.2-9.5 H LEU 118 - HG3 ARG 103 far 0 87 0 - 7.6-11.4 H LEU 118 - HG3 ARG 123 far 0 83 0 - 8.1-11.1 Violated in 2 structures by 0.02 A. Peak 3564 from c13no.peaks (7.38, 1.83, 27.63 ppm; 4.71 A increased from 3.96 A): 1 out of 7 assignments used, quality = 0.85: H ARG 103 + HG2 ARG 103 OK 85 85 100 100 3.6-4.5 4.8=93, 3562/1.8=92, 4.0/448=82, 1963/2.5=73...(19) H ILE 100 - HG2 ARG 103 far 0 93 0 - 5.6-6.9 H ILE 100 - HG2 ARG 123 far 0 87 0 - 7.0-11.2 HH2 TRP 72 - HG LEU 86 far 0 44 0 - 8.1-9.5 QE PHE 47 - HG LEU 86 far 0 63 0 - 8.5-9.5 H ARG 103 - HG2 ARG 123 far 0 78 0 - 8.7-12.8 HZ2 TRP 72 - HG LEU 86 far 0 60 0 - 9.4-11.1 Violated in 0 structures by 0.00 A. Peak 3565 from c13no.peaks (7.82, 1.83, 27.63 ppm; 3.95 A): 1 out of 4 assignments used, quality = 0.91: H ARG 123 + HG2 ARG 123 OK 91 91 100 100 2.2-3.8 1301=95, 4043/1.8=66, 2.9/1231=60, 612/2.5=50...(13) H ARG 123 - HG2 ARG 103 far 0 97 0 - 6.1-7.8 H LEU 118 - HG2 ARG 123 far 0 80 0 - 8.1-9.9 H LEU 118 - HG2 ARG 103 far 0 87 0 - 8.3-10.4 Violated in 0 structures by 0.00 A. Peak 3566 from c13no.peaks (7.36, 1.92, 31.19 ppm; 3.68 A): 1 out of 5 assignments used, quality = 1.00: H ARG 103 + HB3 ARG 103 OK 100 100 100 100 2.1-3.5 4.0=77, 3568/1.8=76, 239/3.0=70, 486/4.3=44...(20) H ILE 100 - HB3 ARG 103 far 0 100 0 - 5.1-7.2 H TRP 72 - QB ARG 46 far 0 55 0 - 7.3-8.8 QE PHE 47 - QB ARG 46 far 0 56 0 - 7.4-8.2 H GLU 67 - QB ARG 46 far 0 29 0 - 8.1-10.2 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 8 assignments used, quality = 0.96: H VAL 104 + HB3 ARG 103 OK 94 97 98 100 2.6-4.0 4.3=79, 3569/1.8=75, 486/3566=59, 726/4.8=45...(12) H ARG 124 + HB2 ARG 124 OK 26 26 100 100 2.2-3.9 4.0=96, 1338/1.8=45, 1339/2.5=43, ~573=34...(9) H GLY 121 - HB2 ARG 124 far 0 41 0 - 4.7-10.4 H ARG 70 - QB ARG 46 far 0 52 0 - 7.7-9.8 H GLU 41 - QB ARG 46 far 0 53 0 - 8.0-9.1 H GLY 121 - HB3 ARG 103 far 0 97 0 - 8.1-10.3 H ARG 124 - HB3 ARG 103 far 0 71 0 - 8.7-11.1 H LEU 73 - QB ARG 46 far 0 52 0 - 8.8-10.1 Violated in 0 structures by 0.00 A. Peak 3568 from c13no.peaks (7.36, 2.00, 31.19 ppm; 3.58 A): 1 out of 2 assignments used, quality = 1.00: H ARG 103 + HB2 ARG 103 OK 100 100 100 100 2.1-2.2 4.0=70, 3566/1.8=70, 239/3.0=66, 486/3569=44...(21) H ILE 100 - HB2 ARG 103 far 0 100 0 - 4.7-5.6 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 = 0.96: H VAL 104 + HB2 ARG 103 OK 96 97 100 100 2.6-3.0 4.3=80, 486/3568=61, 3567/1.8=59, 726/4.8=45...(14) H GLY 121 - HB2 ARG 103 far 0 97 0 - 8.5-9.9 H ARG 124 - HB2 ARG 103 far 0 71 0 - 9.2-11.0 Violated in 0 structures by 0.00 A. Peak 3570 from c13no.peaks (4.17, 3.80, 65.63 ppm; 4.90 A): 1 out of 3 assignments used, quality = 0.93: HA ARG 103 + HA VAL 104 OK 93 93 100 100 4.7-4.8 5.4=76, 3578/2.3=74, 3.0/3572=57, ~486=49...(15) HA LEU 118 - HA VAL 104 far 0 73 0 - 6.4-6.9 HA GLU 99 - HA VAL 104 far 0 89 0 - 9.8-10.2 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 3 assignments used, quality = 1.00: HE22 GLN 107 + HA VAL 104 OK 100 100 100 100 2.1-3.0 488=100, 1.7/489=97, 2.3/3588=88, 3919/3941=64...(14) QD PHE 92 - HA VAL 104 far 0 87 0 - 8.1-8.9 HZ PHE 92 - HA VAL 104 far 0 99 0 - 8.9-9.8 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 5.1-5.3 486/3.0=99, 3583/2.3=90, 495/3.6=83, 5.8=82...(14) H ILE 100 - HA VAL 104 far 0 100 0 - 8.5-8.9 Violated in 0 structures by 0.00 A. Peak 3573 from c13no.peaks (7.48, 3.80, 65.63 ppm; 4.52 A): 2 out of 3 assignments used, quality = 1.00: HE21 GLN 107 + HA VAL 104 OK 100 100 100 100 1.9-2.6 489=100, 1.7/488=81, 2.3/3588=69, 1238/3.0=60...(15) H GLN 107 + HA VAL 104 OK 80 81 100 99 3.0-3.7 528=68, 1235/2.3=63, 4.4/3588=47, 509/3.6=40...(10) H SER 111 - HA VAL 104 far 0 60 0 - 8.7-9.4 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 2 assignments used, quality = 0.97: H VAL 104 + HA VAL 104 OK 97 97 100 100 2.8-2.8 3.0=100 H GLY 121 - HA VAL 104 far 0 97 0 - 8.6-9.1 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 2 assignments used, quality = 0.97: H VAL 104 + HB VAL 104 OK 97 97 100 100 2.6-2.7 728=97, 726/1.9=86, 494/3577=43, 738/3598=32...(11) H GLY 121 - HB VAL 104 far 0 97 0 - 8.4-8.9 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 1 assignment used, quality = 1.00: H GLN 105 + HB VAL 104 OK 100 100 100 100 3.9-4.1 1219/1.9=93, 4.4=84, 637/728=81, ~3601=45...(14) Violated in 0 structures by 0.00 A. Peak 3578 from c13no.peaks (4.17, 0.87, 22.46 ppm; 4.87 A increased from 3.90 A): 1 out of 4 assignments used, quality = 0.93: HA ARG 103 + QQG VAL 104 OK 93 93 100 100 4.6-4.7 4.9=98, 3.6/726=88, 3570/2.3=73, 3.0/3583=71...(22) HA LEU 118 - QQG VAL 104 far 0 73 0 - 6.1-6.3 HA PRO 98 - QQG VAL 104 far 0 99 0 - 6.2-6.5 HA GLU 99 - QQG VAL 104 far 0 89 0 - 6.7-6.9 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 = 0.90: QD PHE 92 + QQG VAL 104 OK 72 98 75 99 4.4-5.0 148/3591=76, 2.2/3580=69, 1687/1681=63, 153/3592=47 HE22 GLN 107 + QQG VAL 104 OK 65 65 100 100 3.8-4.5 ~489=58, ~1238=58, 488/2.3=51, ~3588=48...(13) H LEU 96 - QQG VAL 104 far 0 99 0 - 5.3-5.7 HE22 GLN 59 - QQG VAL 104 far 0 95 0 - 8.1-9.0 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 3 assignments used, quality = 0.99: QE PHE 92 + QQG VAL 104 OK 99 100 100 99 4.0-4.6 165/3591=84, 1688/1681=66, 167/3592=62, 2.2/3579=42 QD PHE 50 - QQG VAL 104 far 0 60 0 - 9.5-10.1 HD2 HIS 51 - QQG VAL 104 far 0 90 0 - 9.9-10.9 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 1 assignment used, quality = 1.00: H GLN 105 + QQG VAL 104 OK 100 100 100 100 1.9-2.1 3.6=100 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 1.8-2.1 2.9=100 H ALA 115 - QQG VAL 104 far 0 81 0 - 4.5-4.8 H GLY 121 - QQG VAL 104 far 0 100 0 - 7.5-7.8 H GLY 128 - QQG VAL 104 far 0 63 0 - 10.0-17.9 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 2 assignments used, quality = 0.97: H ARG 103 + QQG VAL 104 OK 97 97 100 100 3.4-3.6 486/2.9=91, 495/1219=69, 230/1211=67, 3.6/1586=64...(21) H ILE 100 - QQG VAL 104 far 0 100 0 - 5.3-5.6 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 3.2-4.0 489/2.3=83, 1238/1.9=81, ~488=64, ~3588=55...(16) H GLN 107 + QQG VAL 104 OK 96 96 100 100 3.7-4.1 528/2.3=86, 1235=65, 509/1219=60, 490/5.2=53...(13) H SER 111 - QQG VAL 104 far 0 83 0 - 5.3-5.7 Violated in 0 structures by 0.00 A. Peak 3585 from c13no.peaks (7.66, 0.87, 22.46 ppm; 5.20 A): 0 out of 1 assignment used, quality = 0.00: H LEU 122 + QQG VAL 104 far 0 89 0 - 7.0-7.5 Violated in 20 structures by 2.03 A. Peak 3586 from c13no.peaks (1.47, 3.80, 65.63 ppm; 4.75 A): 1 out of 2 assignments used, quality = 0.98: HB3 LEU 118 + HA VAL 104 OK 98 100 100 98 3.8-4.3 3.1/3941=81, 3.1/3938=61, 1239/489=48, ~3922=37 QB ALA 102 - HA VAL 104 far 0 83 0 - 6.7-6.8 Violated in 0 structures by 0.00 A. Peak 3587 from c13no.peaks (2.33, 3.80, 65.63 ppm; 4.38 A): 0 out of 2 assignments used, quality = 0.00: QG GLU 99 + HA VAL 104 far 0 99 0 - 8.5-9.5 HB2 PRO 126 + HA VAL 104 far 0 83 0 - 8.8-22.9 Violated in 20 structures by 4.50 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 2.9-4.6 2.3/489=78, 2.3/488=76, 3936/3941=63, 1232/528=53...(11) Violated in 0 structures by 0.00 A. Peak 3589 from c13no.peaks (0.54, 1.97, 32.55 ppm; 3.97 A): 1 out of 2 assignments used, quality = 0.99: QD1 LEU 96 + HB VAL 104 OK 99 100 100 99 3.0-3.5 3591/1.9=93, 725/728=46, ~3592=41, 3500/3598=37...(7) QD1 LEU 96 - HB3 PRO 98 far 0 74 0 - 8.7-8.8 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): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + HA VAL 104 OK 100 100 100 100 5.0-5.5 3591/2.3=100, 3589/3.0=92, 725/3.0=80, ~3592=69...(6) Violated in 1 structures by 0.00 A. Peak 3591 from c13no.peaks (0.54, 0.87, 22.46 ppm; 3.06 A): 1 out of 1 assignment used, quality = 0.94: QD1 LEU 96 + QQG VAL 104 OK 94 100 100 94 2.0-2.5 3589/1.9=42, 2.1/3592=32, 3324/3504=26, 725/2.9=24...(13) Violated in 0 structures by 0.00 A. Peak 3592 from c13no.peaks (-0.07, 0.87, 22.46 ppm; 4.45 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 3.9-4.3 2.1/3591=97, ~3589=58, 167/3580=44, 3505/3504=41...(10) Violated in 0 structures by 0.00 A. Peak 3593 from c13no.peaks (1.45, 0.87, 22.46 ppm; 3.36 A): 0 out of 2 assignments used, quality = 0.00: HB3 LEU 118 + QQG VAL 104 far 0 92 0 - 4.2-4.5 QB ALA 102 + QQG VAL 104 far 0 100 0 - 4.5-4.7 Violated in 20 structures by 0.62 A. Peak 3594 from c13no.peaks (1.97, 0.87, 22.46 ppm; 2.74 A): 1 out of 7 assignments used, quality = 1.00: HB VAL 104 + QQG VAL 104 OK 100 100 100 100 1.9-1.9 1.9=100 HB3 GLN 101 - QQG VAL 104 far 0 90 0 - 3.5-3.8 HB2 PRO 109 - QQG VAL 104 far 0 73 0 - 3.7-3.9 HB2 ARG 103 - QQG VAL 104 far 0 60 0 - 3.9-4.3 QB ARG 123 - QQG VAL 104 far 0 99 0 - 7.3-8.4 HB3 PRO 98 - QQG VAL 104 far 0 78 0 - 8.0-8.3 HB3 PRO 126 - QQG VAL 104 far 0 92 0 - 8.3-17.2 Violated in 0 structures by 0.00 A. Peak 3595 from c13no.peaks (2.10, 0.87, 22.46 ppm; 3.23 A): 2 out of 10 assignments used, quality = 0.94: QB GLN 105 + QQG VAL 104 OK 89 99 93 97 3.1-3.2 1216/1219=51, 2.5/3601=51, 3600=50, 3604/2.9=32...(11) HG2 PRO 109 + QQG VAL 104 OK 47 100 83 57 2.2-3.3 1685/1681=29, 2.3/3597=22, 5.7/3617=17, 8.6/3640=5 HB2 LEU 118 - QQG VAL 104 far 0 85 0 - 4.8-5.1 QB GLU 114 - QQG VAL 104 far 0 96 0 - 4.8-5.1 HG3 PRO 97 - QQG VAL 104 far 0 100 0 - 5.9-7.2 HB3 PRO 58 - QQG VAL 104 far 0 65 0 - 6.9-7.3 HB2 PRO 112 - QQG VAL 104 far 0 100 0 - 7.7-8.4 HG3 PRO 98 - QQG VAL 104 far 0 100 0 - 9.2-9.3 QB GLU 85 - QQG VAL 104 far 0 81 0 - 9.2-9.9 QB GLN 59 - QQG VAL 104 far 0 99 0 - 10.0-10.3 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 4 assignments used, quality = 0.94: HG2 GLN 101 + QQG VAL 104 OK 94 100 95 100 3.2-4.2 3504=94, 3324/3591=56, 2.9/3512=46, 5.1/1211=33...(11) HG2 GLU 114 - QQG VAL 104 far 0 81 0 - 7.0-7.3 HB2 PRO 58 - QQG VAL 104 far 0 73 0 - 7.2-7.7 HB2 PRO 98 - QQG VAL 104 far 0 57 0 - 8.0-8.2 Violated in 1 structures by 0.01 A. Peak 3597 from c13no.peaks (3.58, 0.87, 22.46 ppm; 3.62 A): 2 out of 2 assignments used, quality = 0.95: HA GLN 101 + QQG VAL 104 OK 87 87 100 100 1.8-2.0 738/2.9=51, 3598/1.9=50, 3500/3591=44, 3501=42...(15) HD3 PRO 109 + QQG VAL 104 OK 64 83 100 77 1.9-2.2 3.8/3617=44, 2.3/3595=25, 3671/1681=21, 6.7/3640=15...(7) Violated in 0 structures by 0.00 A. Peak 3598 from c13no.peaks (3.58, 1.97, 32.55 ppm; 4.45 A increased from 4.19 A): 1 out of 3 assignments used, quality = 0.86: HA GLN 101 + HB VAL 104 OK 86 87 100 99 3.8-4.3 738/728=73, 3597/1.9=53, 3500/3589=52, 516/3577=51...(7) HD3 PRO 109 - HB VAL 104 far 2 83 3 - 4.5-5.0 HA GLN 101 - HB3 PRO 98 far 0 58 0 - 7.9-8.0 Violated in 0 structures by 0.00 A. Peak 3599 from c13no.peaks (0.91, 2.40, 34.43 ppm; 3.37 A): 1 out of 12 assignments used, quality = 0.59: HB3 LEU 96 + HG2 GLN 101 OK 59 62 95 99 2.0-3.7 4093/1.8=40, ~4090=32, 1.8/4096=28, ~3345=23...(28) QG2 ILE 100 - HG2 GLN 101 far 0 64 0 - 3.9-5.4 QD1 LEU 93 - QG GLN 105 far 0 68 0 - 4.6-5.6 QD1 LEU 93 - HG2 GLN 101 far 0 39 0 - 5.3-6.0 QD1 LEU 118 - QG GLN 105 far 0 76 0 - 6.2-7.1 QG2 ILE 100 - QG GLN 105 far 0 98 0 - 6.3-7.5 QD1 ILE 100 - HG2 GLN 101 far 0 34 0 - 6.3-7.7 QD1 LEU 118 - HG2 GLN 101 far 0 44 0 - 6.5-7.9 HB3 LEU 96 - QG GLN 105 far 0 97 0 - 7.3-8.7 QD2 LEU 118 - QG GLN 105 far 0 99 0 - 7.9-8.6 QD1 ILE 100 - QG GLN 105 far 0 60 0 - 8.1-9.4 QD2 LEU 118 - HG2 GLN 101 far 0 66 0 - 8.9-10.2 Violated in 1 structures by 0.02 A. Peak 3600 from c13no.peaks (0.90, 2.09, 28.70 ppm; 3.42 A): 1 out of 5 assignments used, quality = 0.53: QQG VAL 104 + QB GLN 105 OK 53 60 93 95 3.1-3.2 3.6/1216=52, 4.6=41, 2.9/3604=37, ~3577=23...(11) QG2 ILE 100 - QB GLN 105 far 0 100 0 - 6.2-6.5 QD2 LEU 118 - QB GLN 105 far 0 93 0 - 7.4-8.0 HB3 LEU 96 - QB GLN 105 far 0 85 0 - 7.4-8.2 QD1 ILE 100 - QB GLN 105 far 0 81 0 - 7.9-8.2 Violated in 3 structures by 0.03 A. Peak 3601 from c13no.peaks (0.87, 3.97, 59.38 ppm; 3.55 A): 1 out of 5 assignments used, quality = 0.99: QQG VAL 104 + HA GLN 105 OK 99 100 100 99 3.0-3.2 1219/3.0=59, 4.3=55, 3595/2.5=44, ~3577=27...(15) QG2 ILE 100 - HA GLN 105 far 0 60 0 - 7.0-7.4 QD1 LEU 122 - HA GLN 105 far 0 100 0 - 7.5-8.3 QD1 ILE 100 - HA GLN 105 far 0 98 0 - 9.2-9.5 QD2 LEU 122 - HA GLN 105 far 0 100 0 - 9.3-10.3 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 2.8-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 3603 from c13no.peaks (8.59, 2.09, 28.70 ppm; 3.27 A): 1 out of 1 assignment used, quality = 0.99: H GLN 105 + QB GLN 105 OK 99 99 100 100 2.0-2.1 3.2=100 Violated in 0 structures by 0.00 A. Peak 3604 from c13no.peaks (7.98, 2.09, 28.70 ppm; 4.50 A increased from 4.24 A): 1 out of 1 assignment used, quality = 0.86: H VAL 104 + QB GLN 105 OK 86 89 98 100 4.2-4.5 494/1216=84, 2.9/3600=84, ~3601=44, 6.2=39...(11) Violated in 2 structures by 0.02 A. Peak 3605 from c13no.peaks (8.59, 2.40, 34.43 ppm; 3.88 A increased from 3.65 A): 1 out of 2 assignments used, quality = 0.99: H GLN 105 + QG GLN 105 OK 99 99 100 100 2.4-3.8 1216/2.1=90, 1215=90, 3.0/460=71, 1219/5.4=33...(11) H GLN 105 - HG2 GLN 101 far 0 65 0 - 5.9-6.6 Violated in 0 structures by 0.00 A. Peak 3606 from c13no.peaks (2.38, 3.95, 46.37 ppm; 5.27 A increased from 4.96 A): 1 out of 3 assignments used, quality = 0.86: QG GLN 105 + QA GLY 106 OK 86 87 100 99 4.8-5.3 5.3=96, 460/4.5=58, 1215/5.3=57, 5.4/3609=29 HB2 PRO 58 - QA GLY 121 far 0 64 0 - 8.1-8.5 HG2 GLN 101 - QA GLY 106 far 0 99 0 - 9.8-10.4 Violated in 3 structures by 0.01 A. Peak 3607 from c13no.peaks (1.94, 3.95, 46.37 ppm; 4.90 A): 1 out of 10 assignments used, quality = 0.69: HG LEU 122 + QA GLY 121 OK 69 69 100 100 4.6-4.9 4003=96, 1324/2.5=94, 1318/2.5=78, ~1329=68...(19) HB3 GLU 125 - QA GLY 121 poor 17 69 25 - 2.5-10.1 HB3 ARG 103 - QA GLY 106 far 0 73 0 - 5.6-6.5 HG LEU 118 - QA GLY 121 far 0 69 0 - 6.3-6.7 HB VAL 104 - QA GLY 106 far 0 71 0 - 6.8-7.1 HB3 ARG 103 - QA GLY 121 far 0 44 0 - 8.0-9.9 HB3 GLN 101 - QA GLY 106 far 0 97 0 - 8.5-8.8 HG LEU 118 - QA GLY 106 far 0 99 0 - 8.9-9.5 HB VAL 104 - QA GLY 121 far 0 43 0 - 9.0-9.5 HG LEU 122 - QA GLY 106 far 0 99 0 - 9.7-10.6 Violated in 1 structures by 0.00 A. Peak 3608 from c13no.peaks (1.59, 3.95, 46.37 ppm; 5.50 A increased from 5.33 A): 1 out of 3 assignments used, quality = 0.48: HB3 LEU 122 + QA GLY 121 OK 48 48 100 100 5.5-5.5 5.4=100 HB3 LEU 122 - QA GLY 106 far 0 78 0 - 8.4-9.9 HG12 ILE 100 - QA GLY 121 far 0 61 0 - 9.3-10.1 Violated in 18 structures by 0.03 A. Peak 3609 from c13no.peaks (0.88, 3.95, 46.37 ppm; 5.16 A): 2 out of 10 assignments used, quality = 0.99: QQG VAL 104 + QA GLY 106 OK 97 97 100 100 4.9-5.1 1235/2.5=81, 5.6=77, 3601/4.5=67, 1219/5.3=62...(14) QD1 LEU 122 + QA GLY 121 OK 62 62 100 100 4.8-5.0 1329/2.5=99, 2.1/3607=82, 5.5=81, 1322/2.5=80...(18) QD2 LEU 122 - QA GLY 121 far 0 61 0 - 5.3-5.6 QD1 LEU 122 - QA GLY 106 far 0 95 0 - 6.3-7.1 QD1 ILE 100 - QA GLY 121 far 0 70 0 - 6.3-6.9 QG2 ILE 100 - QA GLY 121 far 0 55 0 - 7.0-7.5 QG2 ILE 100 - QA GLY 106 far 0 87 0 - 7.5-8.0 QD2 LEU 122 - QA GLY 106 far 0 93 0 - 7.7-8.8 QQG VAL 104 - QA GLY 121 far 0 65 0 - 7.8-8.1 QD1 ILE 100 - QA GLY 106 far 0 100 0 - 8.5-9.1 Violated in 0 structures by 0.00 A. Peak 3610 from c13no.peaks (4.74, 3.95, 46.37 ppm; 4.16 A): 0 out of 0 assignments used, quality = 0.00: Peak 3611 from c13no.peaks (7.47, 3.95, 46.37 ppm; 4.30 A): 2 out of 3 assignments used, quality = 1.00: H GLN 107 + QA GLY 106 OK 99 99 100 100 2.7-2.9 2.5=100 HE21 GLN 107 + QA GLY 106 OK 21 87 25 97 3.4-5.3 1.7/503=66, ~1232=46, 508/4.3=36, 506=34...(11) HE21 GLN 107 - QA GLY 121 far 0 55 0 - 7.4-9.4 Violated in 0 structures by 0.00 A. Peak 3612 from c13no.peaks (7.65, 3.95, 46.37 ppm; 4.31 A): 1 out of 3 assignments used, quality = 0.70: H LEU 122 + QA GLY 121 OK 70 70 100 100 2.6-2.7 2.5=100 HE21 GLN 101 - QA GLY 106 far 0 63 0 - 8.9-10.0 H LEU 122 - QA GLY 106 far 0 100 0 - 10.0-11.1 Violated in 0 structures by 0.00 A. Peak 3613 from c13no.peaks (7.97, 3.95, 46.37 ppm; 3.65 A): 1 out of 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 poor 14 39 35 - 3.1-6.8 H VAL 104 - QA GLY 106 far 0 98 0 - 5.5-5.8 H VAL 104 - QA GLY 121 far 0 66 0 - 9.6-10.2 H ALA 115 - QA GLY 121 far 0 37 0 - 9.9-10.4 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 1 assignment used, quality = 0.66: H ASP 120 + QA GLY 121 OK 66 66 100 100 4.4-4.5 597/2.5=96, 594/2.5=79, 5.5=74, 1494/5.4=56...(12) Violated in 0 structures by 0.00 A. Peak 3615 from c13no.peaks (0.92, 2.30, 29.57 ppm; 3.84 A increased from 3.62 A): 2 out of 5 assignments used, quality = 0.99: QD2 LEU 118 + QB GLN 107 OK 95 97 98 100 2.6-3.8 3933=88, 2.1/3935=80, 3934/2.1=66, ~3936=40...(14) QD1 LEU 118 + QB GLN 107 OK 74 99 75 100 2.3-4.3 3935=99, 2.1/3933=67, 3936/2.1=62, ~3934=42...(13) QD1 LEU 93 - QB GLN 107 far 0 97 0 - 5.9-7.7 QG2 ILE 100 - QB GLN 107 far 0 71 0 - 6.2-7.9 HB3 LEU 96 - QB GLN 107 far 0 100 0 - 9.7-11.9 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 = 0.66: HD3 PRO 109 + QB GLN 107 OK 66 73 100 90 2.9-4.6 529/3.2=63, 6.9=34, 3670/3933=28, 3670/3935=21...(6) Violated in 0 structures by 0.00 A. Peak 3617 from c13no.peaks (0.88, 4.33, 55.72 ppm; 3.64 A increased from 3.23 A): 1 out of 8 assignments used, quality = 0.36: QQG VAL 104 + HA ARG 108 OK 36 57 100 64 3.1-3.6 3640/3636=31, 3597/3.8=19, 1235/6.5=15, 3595/5.7=8...(7) QQG VAL 104 - HA GLN 107 far 0 98 0 - 5.2-5.9 QG1 VAL 88 - HA ALA 61 far 0 62 0 - 6.5-8.0 QD1 LEU 122 - HA GLN 107 far 0 96 0 - 7.1-8.3 QD1 LEU 122 - HA ARG 108 far 0 54 0 - 8.1-9.2 QG2 ILE 100 - HA ARG 108 far 0 45 0 - 8.2-8.9 QG2 ILE 100 - HA GLN 107 far 0 85 0 - 8.9-9.9 QD2 LEU 122 - HA GLN 107 far 0 95 0 - 9.2-10.6 Violated in 0 structures by 0.00 A. Peak 3618 from c13no.peaks (0.92, 2.44, 34.43 ppm; 3.90 A increased from 3.28 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 118 + QG GLN 107 OK 99 99 100 100 2.6-4.0 3935/2.1=81, 3936=81, 2.1/3934=69, 1244/2.3=55...(17) QD2 LEU 118 + QG GLN 107 OK 97 97 100 100 2.0-3.7 3934=94, 3933/2.1=67, 2.1/3936=64, ~3935=49...(15) QD1 LEU 93 - QG GLN 107 far 0 97 0 - 5.7-8.1 QG2 ILE 100 - QG GLN 107 far 0 71 0 - 6.5-7.6 HB3 LEU 96 - QG GLN 107 far 0 100 0 - 9.8-11.7 Violated in 0 structures by 0.00 A. Peak 3619 from c13no.peaks (0.51, 2.44, 34.43 ppm; 4.67 A): 0 out of 1 assignment used, quality = 0.00: QD1 LEU 96 + QG GLN 107 far 0 63 0 - 6.6-8.3 Violated in 20 structures by 3.02 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 2.2-2.8 3.2=100 HE21 GLN 107 + QB GLN 107 OK 85 85 100 100 1.9-3.3 4.0=100 H SER 111 - QB GLN 107 far 0 95 0 - 7.2-8.4 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 - 5.6-7.0 H GLU 114 + QB GLN 107 far 0 81 0 - 8.6-9.8 Violated in 20 structures by 1.47 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 2.9=100 H GLN 107 - HA ARG 108 far 0 60 0 - 4.1-4.8 HE21 GLN 107 - HA GLN 107 far 0 85 0 - 4.3-4.8 HE21 GLN 107 - HA ARG 108 far 0 45 0 - 5.3-6.8 H SER 111 - HA ARG 108 far 0 53 0 - 6.1-6.3 H SER 111 - HA GLN 107 far 0 95 0 - 9.7-10.1 Violated in 0 structures by 0.00 A. Peak 3624 from c13no.peaks (7.47, 2.44, 34.43 ppm; 3.59 A): 2 out of 3 assignments used, quality = 1.00: HE21 GLN 107 + QG GLN 107 OK 97 97 100 100 2.2-2.6 2.3=100 H GLN 107 + QG GLN 107 OK 93 95 100 98 2.0-3.6 1232=81, 491/4.4=36, ~503=25, 528/3588=24...(13) H SER 111 - QG GLN 107 far 0 81 0 - 6.7-9.4 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 1 assignment used, quality = 0.99: HE21 GLN 64 + HG3 GLN 64 OK 99 99 100 100 2.7-3.0 3.5=100 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 1 assignment used, quality = 0.00: H GLY 57 + HG3 GLN 64 far 0 99 0 - 8.2-8.9 Violated in 20 structures by 4.71 A. Peak 3629 from c13no.peaks (0.88, 1.53, 26.01 ppm; 3.87 A): 0 out of 3 assignments used, quality = 0.00: QQG VAL 104 + QG ARG 108 far 0 96 0 - 4.3-4.9 QD1 LEU 122 + QG ARG 108 far 0 92 0 - 8.4-9.9 QG2 ILE 100 + QG ARG 108 far 0 90 0 - 8.8-9.7 Violated in 20 structures by 0.83 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 2 assignments used, quality = 1.00: HD2 ARG 108 + QG ARG 108 OK 100 100 100 100 2.3-2.5 2.5=100 QD ARG 103 - QG ARG 108 far 0 76 0 - 7.4-10.0 Violated in 0 structures by 0.00 A. Peak 3632 from c13no.peaks (3.99, 1.53, 26.01 ppm; 4.51 A increased from 4.24 A): 1 out of 3 assignments used, quality = 0.85: HA GLN 105 + QG ARG 108 OK 85 87 100 98 2.4-4.5 3638/2.5=78, 3637/2.5=78, 500/4.3=52 HB3 SER 111 - QG ARG 108 far 0 100 0 - 7.9-10.3 HA PRO 112 - QG ARG 108 far 0 96 0 - 9.3-11.8 Violated in 2 structures by 0.00 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 2.2-2.9 3.4=100 HA GLN 107 - QG ARG 108 far 2 97 3 - 3.9-6.1 HB2 SER 111 - QG ARG 108 far 0 99 0 - 9.0-11.5 Violated in 0 structures by 0.00 A. Peak 3634 from c13no.peaks (0.88, 4.32, 55.46 ppm; 3.72 A): 1 out of 8 assignments used, quality = 0.64: QQG VAL 104 + HA ARG 108 OK 64 96 100 67 3.1-3.6 3640/1273=35, 3597/3.8=19, 1235/6.5=17, 3609/6.9=9...(7) QQG VAL 104 - HA GLN 107 far 0 54 0 - 5.2-5.9 QG1 VAL 88 - HA ALA 61 far 0 49 0 - 6.5-8.0 QD1 LEU 122 - HA GLN 107 far 0 51 0 - 7.1-8.3 QD1 LEU 122 - HA ARG 108 far 0 92 0 - 8.1-9.2 QG2 ILE 100 - HA ARG 108 far 0 90 0 - 8.2-8.9 QG2 ILE 100 - HA GLN 107 far 0 49 0 - 8.9-9.9 QD2 LEU 122 - HA GLN 107 far 0 49 0 - 9.2-10.6 Violated in 0 structures by 0.00 A. Peak 3635 from c13no.peaks (4.32, 3.27, 43.48 ppm; 3.81 A): 1 out of 3 assignments used, quality = 0.86: HA ARG 108 + HD2 ARG 108 OK 86 100 100 86 2.0-3.6 1273/1.8=66, 1274=59 HA GLN 107 - HD2 ARG 108 far 0 97 0 - 5.1-7.0 HB2 SER 111 - HD2 ARG 108 far 0 99 0 - 9.6-13.2 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 2 assignments used, quality = 1.00: HA ARG 108 + HD3 ARG 108 OK 100 100 100 100 2.1-3.0 1273=100, 3635/1.8=87, 3634/3640=51 HA GLN 107 - HD3 ARG 108 far 0 97 0 - 5.8-7.3 Violated in 0 structures by 0.00 A. Peak 3637 from c13no.peaks (4.00, 3.15, 43.48 ppm; 3.98 A): 1 out of 2 assignments used, quality = 0.71: HA GLN 105 + HD3 ARG 108 OK 71 73 100 96 2.1-2.9 3638/1.8=76, 3632/2.5=54, 4.3/3640=39, 517/519=25 HB3 SER 111 - HD3 ARG 108 far 0 100 0 - 10.0-11.5 Violated in 0 structures by 0.00 A. Peak 3638 from c13no.peaks (4.00, 3.27, 43.48 ppm; 3.96 A increased from 3.52 A): 1 out of 3 assignments used, quality = 0.65: HA GLN 105 + HD2 ARG 108 OK 65 73 98 91 2.4-3.9 3637/1.8=75, 3632/2.5=53, 500/6.2=23 HB3 SER 111 - HD2 ARG 108 far 0 100 0 - 8.4-11.9 HA PRO 112 - HD2 ARG 108 far 0 87 0 - 9.6-13.0 Violated in 5 structures by 0.01 A. Peak 3639 from c13no.peaks (0.88, 3.27, 43.48 ppm; 3.21 A): 0 out of 3 assignments used, quality = 0.00: QQG VAL 104 + HD2 ARG 108 far 0 96 0 - 4.2-5.5 QG2 ILE 100 + HD2 ARG 108 far 0 90 0 - 9.0-10.3 QD1 LEU 122 + HD2 ARG 108 far 0 92 0 - 9.1-10.5 Violated in 20 structures by 1.69 A. Peak 3640 from c13no.peaks (0.88, 3.15, 43.48 ppm; 4.39 A increased from 3.70 A): 1 out of 3 assignments used, quality = 0.82: QQG VAL 104 + HD3 ARG 108 OK 82 96 100 86 3.5-4.4 3634/1273=58, 4.3/3637=52, 7.3/519=18, 3597/6.7=11 QG2 ILE 100 - HD3 ARG 108 far 0 90 0 - 8.6-9.3 QD1 LEU 122 - HD3 ARG 108 far 0 92 0 - 9.0-9.8 Violated in 3 structures by 0.00 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 2.8-3.7 3.5=100 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 2 assignments used, quality = 1.00: HD2 ARG 108 + HB3 ARG 108 OK 100 100 100 100 2.1-3.6 3.5=100 QD ARG 103 - HB3 ARG 108 far 0 76 0 - 8.3-11.0 Violated in 0 structures by 0.00 A. Peak 3643 from c13no.peaks (3.15, 1.76, 28.93 ppm; 3.47 A): 1 out of 2 assignments used, quality = 0.64: HD3 ARG 70 + HG2 ARG 70 OK 64 64 100 100 2.2-2.9 3.0=100 HD3 ARG 108 - HB2 ARG 108 far 5 100 5 - 2.7-4.1 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 4 assignments used, quality = 1.00: HD2 ARG 108 + HB2 ARG 108 OK 100 100 100 100 2.4-3.6 3.5=100 HB2 PHE 47 - HG2 ARG 70 far 0 79 0 - 7.2-10.5 QD ARG 103 - HB2 ARG 108 far 0 60 0 - 8.3-10.7 QD ARG 46 - HG2 ARG 70 far 0 61 0 - 9.9-13.9 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 - 5.1-5.7 QD1 LEU 122 + HB3 ARG 108 far 0 92 0 - 9.3-10.9 QG2 ILE 100 + HB3 ARG 108 far 0 90 0 - 10.0-10.9 Violated in 20 structures by 1.59 A. Peak 3646 from c13no.peaks (0.89, 1.76, 28.93 ppm; 3.66 A): 0 out of 8 assignments used, quality = 0.00: QQG VAL 104 + HB2 ARG 108 far 0 85 0 - 5.3-5.7 QD2 LEU 118 + HB2 ARG 108 far 0 73 0 - 6.4-7.0 QG2 VAL 77 + HG2 ARG 70 far 0 78 0 - 8.7-11.0 QG1 VAL 88 + HG2 ARG 70 far 0 66 0 - 8.9-10.3 QD1 LEU 122 + HB2 ARG 108 far 0 78 0 - 9.5-10.8 QG1 VAL 77 + HG2 ARG 70 far 0 72 0 - 10.0-12.2 QD2 LEU 86 + HG2 ARG 70 far 0 79 0 - 10.0-13.1 Violated in 20 structures by 1.02 A. Peak 3647 from c13no.peaks (4.32, 1.71, 28.93 ppm; 4.36 A): 2 out of 3 assignments used, quality = 1.00: HA ARG 108 + HB3 ARG 108 OK 100 100 100 100 2.4-2.9 3.0=100 HA GLN 107 + HB3 ARG 108 OK 21 97 40 54 4.1-5.9 6.2=34, 3648/1.8=12, 508/8.9=10, 504/8.9=10 HB2 SER 111 - HB3 ARG 108 far 0 99 0 - 9.9-11.9 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 2.7-3.0 3.0=100 HA GLN 107 - HB2 ARG 108 poor 18 97 35 52 4.1-5.4 6.2=32, 3647/1.8=13, 508/8.9=10, 504/8.9=10 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 2.7-4.2 4.3=100 Violated in 0 structures by 0.00 A. Peak 3650 from c13no.peaks (8.35, 1.53, 26.01 ppm; 3.84 A): 0 out of 0 assignments used, quality = 0.00: Peak 3652 from c13no.peaks (8.34, 3.15, 43.48 ppm; 4.42 A): 0 out of 0 assignments used, quality = 0.00: Peak 3653 from c13no.peaks (7.99, 3.15, 43.48 ppm; 4.95 A): 0 out of 1 assignment used, quality = 0.00: H VAL 104 + HD3 ARG 108 far 0 85 0 - 7.0-8.0 Violated in 20 structures by 2.60 A. Peak 3654 from c13no.peaks (7.38, 3.15, 43.48 ppm; 5.17 A): 0 out of 1 assignment used, quality = 0.00: H ARG 103 + HD3 ARG 108 far 0 68 0 - 8.7-9.6 Violated in 20 structures by 3.95 A. 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 - 7.3-8.9 Violated in 20 structures by 4.03 A. Peak 3657 from c13no.peaks (7.37, 3.27, 43.48 ppm; 4.34 A): 0 out of 1 assignment used, quality = 0.00: H ARG 103 + HD2 ARG 108 far 0 98 0 - 8.9-10.6 Violated in 20 structures by 5.97 A. Peak 3658 from c13no.peaks (8.35, 1.71, 28.93 ppm; 4.68 A): 0 out of 0 assignments used, quality = 0.00: Peak 3659 from c13no.peaks (8.35, 1.76, 28.93 ppm; 4.60 A): 1 out of 1 assignment used, quality = 0.74: H ARG 74 + HG2 ARG 70 OK 74 79 95 98 3.4-5.0 314/3.8=66, 2604/1.8=54, 2605/3.0=50, 2606/3.0=49...(7) Violated in 2 structures by 0.02 A. Peak 3660 from c13no.peaks (8.36, 4.32, 55.46 ppm; 3.77 A): 0 out of 0 assignments used, quality = 0.00: Peak 3661 from c13no.peaks (8.02, 4.32, 55.46 ppm; 4.10 A): 2 out of 2 assignments used, quality = 1.00: H ARG 108 + HA ARG 108 OK 100 100 100 100 2.3-2.3 3.0=100 H ARG 108 + HA GLN 107 OK 61 61 100 100 3.4-3.5 3.6=100 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 1 assignment used, quality = 0.74: H ALA 61 + HA ALA 61 OK 74 74 100 100 2.7-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 3663 from c13no.peaks (7.29, 4.32, 55.46 ppm; 4.18 A): 1 out of 1 assignment used, quality = 0.74: QE PHE 50 + HA ALA 61 OK 74 74 100 100 2.8-3.4 71=100, 266/2.1=90, 264/2330=48, ~277=46...(6) Violated in 0 structures by 0.00 A. Peak 3664 from c13no.peaks (8.12, 4.32, 55.46 ppm; 3.99 A): 2 out of 4 assignments used, quality = 0.93: 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 71 74 100 97 3.2-3.8 908/2349=52, 909/2330=51, 907/2329=40, 201/207=40...(10) H LEU 93 - HA ARG 108 far 0 97 0 - 9.8-10.2 H LEU 93 - HA ALA 61 far 0 70 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 3665 from c13no.peaks (8.61, 4.32, 55.46 ppm; 4.72 A): 1 out of 2 assignments used, quality = 0.63: H LEU 65 + HA ALA 61 OK 63 63 100 100 3.8-4.7 207=84, 931/2330=57, 5.5/2349=44, 203/5.3=43...(11) H CYS 69 - HA ALA 61 far 0 46 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 3666 from c13no.peaks (4.46, 3.60, 50.60 ppm; 4.90 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 109 + HD3 PRO 109 OK 100 100 100 100 3.6-3.6 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 3.6-4.1 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 2.3-3.0 2.3=100 HB2 ARG 108 - HD3 PRO 109 far 0 100 0 - 4.5-5.1 HG3 ARG 103 - HD3 PRO 109 far 0 85 0 - 6.8-10.6 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 2.3-2.7 2.3=100 HB2 ARG 108 - HD2 PRO 109 far 0 99 0 - 4.5-4.8 HG3 ARG 103 - HD2 PRO 109 far 0 68 0 - 7.9-11.4 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 = 0.99: QD2 LEU 118 + HD3 PRO 109 OK 97 100 98 99 2.9-3.4 3689/3.0=70, 3685/3.0=57, 3939/1.8=50, 3405/2.3=47...(15) QD1 LEU 118 + HD3 PRO 109 OK 79 83 98 98 2.5-2.8 3940/1.8=47, ~3689=36, ~3939=35, ~3685=32...(15) QD1 LEU 93 - HD3 PRO 109 far 2 76 3 - 3.3-4.4 QG2 ILE 100 - HD3 PRO 109 far 0 96 0 - 6.8-7.3 HB3 LEU 96 - HD3 PRO 109 far 0 99 0 - 9.7-10.1 Violated in 0 structures by 0.00 A. Peak 3671 from c13no.peaks (1.41, 3.60, 50.60 ppm; 4.97 A): 1 out of 1 assignment used, quality = 0.99: QB ALA 115 + HD3 PRO 109 OK 99 99 100 100 3.8-4.2 1685/2.3=97, 1682/2.3=95, 1686/1.8=90, 1683/3.0=90...(17) 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 2.3-3.0 2.3=100 QB GLU 114 - HD3 PRO 109 far 0 100 0 - 4.7-4.9 HB2 LEU 118 - HD3 PRO 109 far 0 96 0 - 5.3-5.9 QB GLN 105 - HD3 PRO 109 far 0 93 0 - 6.2-6.6 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 2 assignments used, quality = 0.00: HA ALA 102 + HD3 PRO 109 far 0 99 0 - 9.1-9.5 HD2 PRO 112 + HD3 PRO 109 far 0 99 0 - 9.4-10.0 Violated in 20 structures by 4.88 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 3.9-4.3 1685/2.3=97, 1682/2.3=96, 1686=93, 1683/3.0=91...(16) Violated in 0 structures by 0.00 A. Peak 3675 from c13no.peaks (0.91, 3.66, 50.60 ppm; 3.70 A): 1 out of 6 assignments used, quality = 0.67: QD1 LEU 93 + HD2 PRO 109 OK 67 76 98 91 2.8-3.4 3270/2.3=54, ~3266=38, 3275/1.8=38, ~3276=37...(7) QD1 LEU 118 - HD2 PRO 109 far 4 83 5 - 2.7-4.2 QD2 LEU 118 - HD2 PRO 109 far 2 100 3 - 3.4-4.7 QG2 ILE 100 - HD2 PRO 109 far 0 96 0 - 7.1-8.0 HB3 LEU 96 - HD2 PRO 109 far 0 99 0 - 9.7-10.2 QG1 VAL 88 - HD2 PRO 109 far 0 100 0 - 10.0-10.4 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 2.3-2.7 2.3=100 QB GLU 114 - HD2 PRO 109 far 0 100 0 - 4.9-5.4 HB2 LEU 118 - HD2 PRO 109 far 0 96 0 - 5.8-7.6 QB GLN 105 - HD2 PRO 109 far 0 93 0 - 5.9-6.5 Violated in 0 structures by 0.00 A. Peak 3677 from c13no.peaks (3.60, 3.66, 50.60 ppm; 2.93 A): 1 out of 1 assignment used, quality = 1.00: HD3 PRO 109 + HD2 PRO 109 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3678 from c13no.peaks (3.67, 3.60, 50.60 ppm; 2.83 A): 1 out of 1 assignment used, quality = 1.00: HD2 PRO 109 + HD3 PRO 109 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3679 from c13no.peaks (4.14, 3.66, 50.60 ppm; 3.56 A): 0 out of 2 assignments used, quality = 0.00: HA ALA 102 + HD2 PRO 109 far 0 99 0 - 9.0-9.6 HD2 PRO 112 + HD2 PRO 109 far 0 99 0 - 9.2-9.5 Violated in 20 structures by 4.77 A. Peak 3680 from c13no.peaks (2.11, 1.75, 28.28 ppm; 3.26 A): 1 out of 6 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 - 3.6-3.8 HB2 LEU 118 - HG3 PRO 109 far 0 96 0 - 5.6-7.7 QB GLN 105 - HG3 PRO 109 far 0 93 0 - 7.7-8.2 HB2 PRO 112 - HG3 PRO 109 far 0 97 0 - 8.1-8.6 QB GLU 85 - HG3 PRO 109 far 0 93 0 - 9.2-10.3 Violated in 0 structures by 0.00 A. Peak 3681 from c13no.peaks (0.91, 1.75, 28.28 ppm; 3.51 A): 3 out of 7 assignments used, quality = 0.90: QD1 LEU 93 + HG3 PRO 109 OK 75 76 100 99 2.5-3.5 3270=76, 2.1/3266=62, 3675/2.3=60, 3275/2.3=31...(9) QD2 LEU 118 + HG3 PRO 109 OK 40 100 40 100 2.4-4.3 3689/2.3=75, 3685/2.3=60, 3405/1.8=48, 3939/2.3=41...(15) QD1 LEU 118 + HG3 PRO 109 OK 32 83 40 98 2.5-4.4 ~3689=40, 3940/2.3=38, ~3685=35, 3942/3887=34...(13) QG2 ILE 100 - HG3 PRO 109 far 0 96 0 - 6.5-8.1 QG1 VAL 88 - HG3 PRO 109 far 0 100 0 - 8.3-8.9 HB3 LEU 96 - HG3 PRO 109 far 0 99 0 - 9.0-10.2 QD2 LEU 86 - HG3 PRO 109 far 0 78 0 - 9.5-12.0 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 3.9-4.0 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 2.3-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 3684 from c13no.peaks (3.60, 1.75, 28.28 ppm; 3.92 A): 1 out of 1 assignment used, quality = 1.00: HD3 PRO 109 + HG3 PRO 109 OK 100 100 100 100 2.3-3.0 2.3=100 Violated in 0 structures by 0.00 A. Peak 3685 from c13no.peaks (0.90, 1.89, 32.18 ppm; 3.64 A): 1 out of 5 assignments used, quality = 0.97: QD2 LEU 118 + HB3 PRO 109 OK 97 97 100 100 3.1-3.5 3689/1.8=90, 3405/2.3=46, 1286/1283=40, 3939/3.0=39...(16) QD1 LEU 118 - HB3 PRO 109 far 0 65 0 - 4.3-4.7 QG1 VAL 88 - HB3 PRO 109 far 0 100 0 - 8.3-8.7 QG2 ILE 100 - HB3 PRO 109 far 0 100 0 - 8.5-9.0 QD2 LEU 86 - HB3 PRO 109 far 0 92 0 - 9.4-10.8 Violated in 0 structures by 0.00 A. Peak 3686 from c13no.peaks (1.41, 1.89, 32.18 ppm; 4.01 A): 1 out of 2 assignments used, quality = 0.99: QB ALA 115 + HB3 PRO 109 OK 99 99 100 100 3.0-3.5 1685/2.3=79, 1682/2.3=76, 1683=73, 2.9/1283=66...(14) HG LEU 62 - HB3 PRO 109 far 0 87 0 - 9.2-10.4 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 = 0.92: QD2 LEU 118 + HB2 PRO 109 OK 92 97 100 95 1.9-2.3 3685/1.8=47, 3405/2.3=31, 3917/3704=24, 3939/3.0=23...(16) QD1 LEU 118 - HB2 PRO 109 far 0 65 0 - 3.1-3.5 QD1 ILE 100 - HB3 PRO 126 far 0 66 0 - 5.0-13.6 QD1 LEU 118 - HB3 PRO 126 far 0 61 0 - 6.8-17.6 QD2 LEU 118 - HB3 PRO 126 far 0 94 0 - 6.9-18.4 QG2 ILE 100 - HB3 PRO 126 far 0 97 0 - 7.3-15.3 QG2 ILE 100 - HB2 PRO 109 far 0 100 0 - 7.8-8.2 QD1 ILE 100 - HB2 PRO 109 far 0 71 0 - 9.2-10.0 QG1 VAL 88 - HB2 PRO 109 far 0 100 0 - 9.4-9.7 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 - 4.1-9.4 HB2 ARG 108 + HB2 PRO 109 far 0 68 0 - 6.5-7.1 HB ILE 100 + HB3 PRO 126 far 0 66 0 - 8.8-20.0 HB3 GLU 53 + HB3 PRO 126 far 0 98 0 - 9.1-22.1 Violated in 20 structures by 2.98 A. Peak 3691 from c13no.peaks (4.17, 1.89, 32.18 ppm; 4.99 A): 0 out of 1 assignment used, quality = 0.00: HA LEU 118 + HB3 PRO 109 far 0 68 0 - 8.3-8.6 Violated in 20 structures by 3.48 A. Peak 3692 from c13no.peaks (4.17, 1.99, 32.18 ppm; 3.77 A): 0 out of 3 assignments used, quality = 0.00: HA LEU 118 + HB3 PRO 126 far 0 78 0 - 4.4-18.3 HA LEU 118 + HB2 PRO 109 far 0 83 0 - 6.8-7.2 HA ARG 103 + HB3 PRO 126 far 0 94 0 - 8.7-22.4 Violated in 20 structures by 3.00 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 - 8.4-8.6 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 2.9-3.0 3.9=100 H GLU 113 - HB3 PRO 109 far 0 98 0 - 5.9-6.2 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 3.9-4.0 3.9=100 H GLU 113 - HB2 PRO 109 far 0 100 0 - 7.2-7.5 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 3.3-3.9 3704/2.3=91, 2.9/1682=88, 2.9/3887=81, 3701/2.3=80...(18) H VAL 104 - HG3 PRO 109 far 0 100 0 - 6.8-8.4 H GLY 121 - HG3 PRO 109 far 0 100 0 - 9.6-11.7 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 4 assignments used, quality = 0.00: H VAL 104 + HG2 PRO 109 far 0 97 0 - 6.7-8.3 H VAL 104 + HG3 PRO 97 far 0 95 0 - 7.1-9.0 H GLY 121 + HG2 PRO 109 far 0 97 0 - 9.6-11.7 H ARG 124 + HG3 PRO 97 far 0 69 0 - 9.6-11.5 Violated in 20 structures by 2.36 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 2.2-2.2 1261=100, 553/2.3=89, 1262/2.3=82, 3702/1.8=80...(13) HE21 GLN 107 - HB3 PRO 109 far 0 65 0 - 7.1-8.2 H GLN 107 - HB3 PRO 109 far 0 100 0 - 7.9-8.3 Violated in 0 structures by 0.00 A. Peak 3701 from c13no.peaks (7.96, 1.89, 32.18 ppm; 4.43 A): 1 out of 2 assignments used, quality = 0.95: H ALA 115 + HB3 PRO 109 OK 95 95 100 100 2.6-3.0 3704/1.8=93, 1283=89, 2.9/3686=71, 3917/3685=59...(16) H VAL 104 - HB3 PRO 109 far 0 99 0 - 9.3-9.8 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 3.9-4.0 1261/1.8=97, 553/2.3=89, 1262/2.3=82, 537/3.9=79...(12) HE21 GLN 107 - HB2 PRO 109 far 0 65 0 - 5.4-6.7 H GLN 107 - HB2 PRO 109 far 0 100 0 - 6.6-7.0 HE21 GLN 107 - HB3 PRO 126 far 0 61 0 - 7.0-21.7 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 2.6-3.0 3704/1.8=93, 1283=89, 2.9/3686=71, 3917/3685=59...(16) H VAL 104 - HB3 PRO 109 far 0 99 0 - 9.3-9.8 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 6 assignments used, quality = 0.94: H ALA 115 + HB2 PRO 109 OK 94 95 100 100 3.3-3.6 1283/1.8=74, 3917/3689=48, 1282/477=38, 3698/2.3=37...(17) H GLY 128 - HB3 PRO 126 far 0 78 0 - 4.0-5.5 H GLY 121 - HB3 PRO 126 far 0 97 0 - 4.9-15.1 H VAL 104 - HB2 PRO 109 far 0 99 0 - 8.2-8.7 H GLY 121 - HB2 PRO 109 far 0 99 0 - 9.4-9.8 H VAL 104 - HB3 PRO 126 far 0 97 0 - 9.5-21.6 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 = 0.96: H ARG 108 + HD2 PRO 109 OK 96 100 100 96 2.8-3.6 4.8=85, 1247/2.3=52, 491/3707=23, 1251/3940=15 Violated in 0 structures by 0.00 A. Peak 3707 from c13no.peaks (7.47, 3.66, 50.60 ppm; 5.50 A): 2 out of 3 assignments used, quality = 1.00: H GLN 107 + HD2 PRO 109 OK 100 100 100 100 4.0-5.5 529/1.8=96, 491/3706=78, ~3616=59, 7.9=33...(6) H SER 111 + HD2 PRO 109 OK 95 95 100 100 4.7-5.0 1261/3.0=88, 1262/2.3=88, 553/3.6=79, 3702/3.0=77...(11) HE21 GLN 107 - HD2 PRO 109 far 2 85 3 - 4.2-6.6 Violated in 0 structures by 0.00 A. Peak 3708 from c13no.peaks (7.47, 3.60, 50.60 ppm; 5.50 A): 3 out of 3 assignments used, quality = 1.00: H GLN 107 + HD3 PRO 109 OK 100 100 100 100 4.1-4.6 529=97, 491/4.8=75, 3.2/3616=58, 3707/1.8=42...(7) H SER 111 + HD3 PRO 109 OK 95 95 100 100 4.8-5.5 1261/3.0=88, 1262/2.3=88, 553/3.6=79, 3702/3.0=77...(11) HE21 GLN 107 + HD3 PRO 109 OK 76 85 98 92 4.3-5.1 4.0/3616=51, 6.7/529=41, 3915/3670=35, 508/6.8=34...(7) Violated in 0 structures by 0.00 A. Peak 3709 from c13no.peaks (8.02, 3.60, 50.60 ppm; 4.83 A): 1 out of 1 assignment used, quality = 1.00: H ARG 108 + HD3 PRO 109 OK 100 100 100 100 2.6-3.0 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 + HA3 GLY 110 OK 94 100 100 94 4.6-4.6 5.3=68, 553/3.5=62, 473/3712=32, 3.8/3712=15 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 = 0.93: QB GLU 114 + HA3 GLY 110 OK 88 89 100 100 4.9-5.3 3857/3.5=78, 473/3711=67, 3861/3.0=55, ~1252=44...(7) HG2 PRO 109 + HA3 GLY 110 OK 39 98 40 100 4.7-6.3 1254/3.0=85, 6.0=71, 3.8/3711=69, ~1256=58...(6) QB GLU 85 - HA3 GLY 110 far 0 68 0 - 8.0-9.1 HB2 PRO 112 - HA3 GLY 110 far 0 100 0 - 9.9-10.0 QB GLN 105 - HA3 GLY 110 far 0 100 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 3713 from c13no.peaks (0.80, 3.82, 45.43 ppm; 4.98 A increased from 4.69 A): 1 out of 2 assignments used, quality = 0.93: QD1 LEU 89 + HA3 GLY 110 OK 93 93 100 99 3.7-4.8 3715/1.8=85, 1264/3.5=65, 3737/5.3=52, 1258/3.0=49...(6) QD2 LEU 93 - HA3 GLY 110 far 0 100 0 - 6.8-7.7 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 + HA3 GLY 110 OK 100 100 100 100 4.6-4.7 5.1=100 HB3 PRO 112 - HA3 GLY 110 far 0 89 0 - 9.0-9.2 HB3 GLU 113 - HA3 GLY 110 far 0 65 0 - 9.9-10.8 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 + HA2 GLY 110 OK 92 93 100 98 2.6-3.5 3713/1.8=74, 1264/3.5=60, 3737/5.3=47, 1258/3.0=45...(6) QD2 LEU 93 - HA2 GLY 110 far 0 100 0 - 5.8-6.8 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: HA2 GLY 110 + HA2 GLY 110 OK 99 99 - 100 Peak 3717 from c13no.peaks (7.45, 3.82, 45.43 ppm; 4.25 A): 1 out of 2 assignments used, quality = 0.99: H SER 111 + HA3 GLY 110 OK 99 99 100 100 3.2-3.3 3.5=100 H GLN 107 - HA3 GLY 110 far 0 92 0 - 9.6-10.2 Violated in 0 structures by 0.00 A. Peak 3718 from c13no.peaks (8.92, 3.82, 45.43 ppm; 3.59 A): 1 out of 2 assignments used, quality = 1.00: H GLY 110 + HA3 GLY 110 OK 100 100 100 100 2.9-2.9 3.0=100 H GLU 113 - HA3 GLY 110 far 0 99 0 - 8.1-8.5 Violated in 0 structures by 0.00 A. Peak 3719 from c13no.peaks (7.45, 4.28, 45.43 ppm; 4.24 A): 1 out of 2 assignments used, quality = 0.99: H SER 111 + HA2 GLY 110 OK 99 99 100 100 3.2-3.4 3.5=100 H GLN 107 - HA2 GLY 110 far 0 92 0 - 9.3-9.9 Violated in 0 structures by 0.00 A. Peak 3720 from c13no.peaks (8.93, 4.28, 45.43 ppm; 3.67 A): 1 out of 2 assignments used, quality = 0.96: H GLY 110 + HA2 GLY 110 OK 96 96 100 100 2.3-2.4 3.0=100 H GLU 113 - HA2 GLY 110 far 0 100 0 - 8.2-8.5 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 3 assignments used, quality = 1.00: HB2 SER 111 + HB3 SER 111 OK 100 100 100 100 1.8-1.8 1.8=100 HA2 GLY 110 - HB3 SER 111 far 0 60 0 - 5.1-5.4 HA ARG 108 - HB3 SER 111 far 0 99 0 - 8.4-8.7 Violated in 0 structures by 0.00 A. Peak 3722 from c13no.peaks (3.84, 3.99, 64.83 ppm; 4.61 A increased from 3.88 A): 1 out of 2 assignments used, quality = 0.68: HA3 GLY 110 + HB3 SER 111 OK 68 76 93 97 4.3-4.6 3.5/557=70, 5.9=48, 5.1/3739=40, ~559=32...(7) HA GLU 81 - HB3 SER 111 far 0 98 0 - 9.9-12.1 Violated in 4 structures by 0.02 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 2.3-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 3724 from c13no.peaks (7.46, 3.99, 64.83 ppm; 5.04 A): 1 out of 1 assignment used, quality = 1.00: H SER 111 + HB3 SER 111 OK 100 100 100 100 2.6-2.7 4.0=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 4.2-4.7 550/1.8=93, 545/2.9=67, 549/3733=66, 3816/4.6=39...(11) H GLY 110 - HB3 SER 111 far 0 96 0 - 5.0-5.1 H VAL 88 - HB3 SER 111 far 0 60 0 - 9.7-11.2 Violated in 1 structures by 0.00 A. Peak 3726 from c13no.peaks (5.02, 4.31, 64.83 ppm; 3.90 A): 1 out of 1 assignment used, quality = 1.00: HA SER 111 + HB2 SER 111 OK 100 100 100 100 2.2-2.8 2.9=100 Violated in 0 structures by 0.00 A. Peak 3727 from c13no.peaks (4.00, 4.31, 64.83 ppm; 3.34 A): 1 out of 2 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 - 4.7-5.6 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 3.4-3.9 1.8/3734=76, 4.6=68, ~3733=53, 3730/2.9=52...(10) HA3 GLY 110 - HB2 SER 111 far 0 90 0 - 5.0-5.9 HA GLU 81 - HB2 SER 111 far 0 100 0 - 8.6-10.7 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 2.2-2.8 2.9=100 HA2 GLY 110 - HA SER 111 far 0 60 0 - 4.4-4.5 HA ARG 108 - HA SER 111 far 0 99 0 - 8.6-8.9 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 4 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, 3762/2.9=43, 2.3/3767=43...(13) HA3 GLY 110 - HA SER 111 far 0 100 0 - 4.5-4.6 HA GLU 113 - HA SER 111 far 0 81 0 - 7.0-7.1 HA GLU 81 - HA SER 111 far 0 93 0 - 9.2-10.7 Violated in 0 structures by 0.00 A. Peak 3731 from c13no.peaks (3.99, 5.02, 55.78 ppm; 3.73 A): 1 out of 3 assignments used, quality = 1.00: HB3 SER 111 + HA SER 111 OK 100 100 100 100 2.3-3.0 2.9=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 - 9.9-10.7 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 1 assignment used, quality = 1.00: HD2 PRO 112 + HA SER 111 OK 100 100 100 100 2.4-2.5 3.8=88, 1.8/3730=69, 3733/2.9=48, 3734/2.9=48...(12) 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 1 assignment used, quality = 0.99: HD2 PRO 112 + HB3 SER 111 OK 99 99 100 100 2.8-3.8 3763/1.8=69, 4.6=65, 3732/2.9=64, ~3728=51...(13) 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 1 assignment used, quality = 0.99: HD2 PRO 112 + HB2 SER 111 OK 99 99 100 100 1.9-2.6 3763=87, 1.8/3728=75, 3732/2.9=65, 3733/1.8=61...(10) 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 3.4-3.8 4.0=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 2.7-4.0 550=100, 3725/1.8=73, 545/2.9=62, 549/3763=58...(10) H GLY 110 - HB2 SER 111 far 0 96 0 - 6.0-6.3 H VAL 88 - HB2 SER 111 far 0 60 0 - 8.9-10.0 Violated in 0 structures by 0.00 A. Peak 3737 from c13no.peaks (0.80, 5.02, 55.78 ppm; 4.07 A increased from 3.83 A): 1 out of 2 assignments used, quality = 0.91: QD1 LEU 89 + HA SER 111 OK 91 92 100 99 2.0-4.0 3193=88, 1264/2.9=50, 3753/3.8=41, ~3199=33...(8) QD2 LEU 93 - HA SER 111 far 0 100 0 - 6.3-7.0 Violated in 0 structures by 0.00 A. Peak 3738 from c13no.peaks (2.10, 3.99, 64.83 ppm; 5.19 A): 1 out of 5 assignments used, quality = 0.92: QB GLU 114 + HB3 SER 111 OK 92 95 100 97 2.4-3.1 3857/557=77, 6.1/3725=42, ~572=37, 3712/5.9=28...(7) QB GLU 85 - HB3 SER 111 far 6 78 8 - 4.9-6.5 HG2 PRO 109 - HB3 SER 111 far 2 100 3 - 5.3-6.5 HB2 PRO 112 - HB3 SER 111 far 0 100 0 - 6.7-7.1 HB2 LEU 118 - HB3 SER 111 far 0 83 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 3739 from c13no.peaks (1.89, 3.99, 64.83 ppm; 4.81 A): 1 out of 3 assignments used, quality = 0.80: HB3 PRO 109 + HB3 SER 111 OK 80 99 90 90 3.6-4.1 1261/557=69, 5.1/3722=46, 3740/1.8=42 HB3 GLU 113 - HB3 SER 111 far 0 73 0 - 5.6-6.7 HB3 PRO 112 - HB3 SER 111 far 0 93 0 - 6.4-6.9 Violated in 4 structures by 0.05 A. Peak 3740 from c13no.peaks (1.87, 4.31, 64.83 ppm; 5.00 A): 1 out of 2 assignments used, quality = 0.68: HB3 PRO 109 + HB2 SER 111 OK 68 92 90 83 4.3-5.2 1261/554=67, 3739/1.8=47 QB ARG 66 - HB2 SER 111 far 0 97 0 - 9.4-10.6 Violated in 4 structures by 0.05 A. Peak 3741 from c13no.peaks (2.27, 3.98, 66.42 ppm; 5.46 A increased from 4.85 A): 1 out of 5 assignments used, quality = 1.00: HB2 LEU 89 + HA PRO 112 OK 100 100 100 100 4.5-5.5 3.1/3744=96, ~3795=57, ~3793=55, 5.7/3743=54...(7) HG3 GLU 114 - HA PRO 112 far 0 100 0 - 5.9-7.0 HG3 GLU 85 - HA PRO 112 far 0 99 0 - 7.2-8.2 HB VAL 119 - HA PRO 112 far 0 100 0 - 8.1-10.1 HG2 PRO 58 - HA PRO 112 far 0 99 0 - 9.5-10.3 Violated in 3 structures by 0.00 A. Peak 3742 from c13no.peaks (1.40, 3.98, 66.42 ppm; 3.56 A): 1 out of 2 assignments used, quality = 0.93: QB ALA 115 + HA PRO 112 OK 93 100 100 93 2.7-3.6 1680/3744=47, 2.9/3804=43, 1678/2289=29, 1689/3803=23...(9) HG LEU 62 - HA PRO 112 far 0 99 0 - 4.9-5.8 Violated in 1 structures by 0.00 A. Peak 3743 from c13no.peaks (0.90, 3.98, 66.42 ppm; 4.37 A): 1 out of 8 assignments used, quality = 1.00: QG1 VAL 88 + HA PRO 112 OK 100 100 100 100 3.6-3.9 3796/2.3=80, 3794/2.3=79, 2262/2289=70, 3777/3.8=62...(11) QD1 LEU 93 - HA PRO 112 far 11 60 18 - 4.2-5.6 QD2 LEU 118 - HA PRO 112 far 0 98 0 - 6.3-7.0 QD1 LEU 118 - HA PRO 112 far 0 68 0 - 6.7-7.3 QD2 LEU 86 - HA PRO 112 far 0 90 0 - 7.5-8.9 QG2 ILE 100 - HA PRO 112 far 0 99 0 - 8.5-9.3 HB3 LEU 96 - HA PRO 112 far 0 93 0 - 9.9-10.8 QD1 ILE 100 - HA PRO 112 far 0 68 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 3744 from c13no.peaks (0.75, 3.98, 66.42 ppm; 3.38 A): 1 out of 3 assignments used, quality = 0.85: QD2 LEU 89 + HA PRO 112 OK 85 90 100 94 1.8-2.6 3795/2.3=43, 1680/3742=40, 3793/2.3=37, 1287/3804=26...(11) QD1 LEU 65 - HA PRO 112 far 0 100 0 - 5.4-7.0 QD1 LEU 87 - HA PRO 112 far 0 93 0 - 8.9-9.3 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 1 assignment used, quality = 0.85: QD1 LEU 62 + HA PRO 112 OK 85 85 100 100 3.8-4.4 2.1/2289=88, 3792/2.3=81, 3791/2.3=60, ~2265=59...(19) Violated in 0 structures by 0.00 A. Peak 3746 from c13no.peaks (0.28, 3.98, 66.42 ppm; 4.33 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 62 + HA PRO 112 OK 100 100 100 100 2.6-3.6 2289=96, 2265/2.3=87, 2266/2.3=86, 2.1/3745=70...(22) Violated in 0 structures by 0.00 A. Peak 3747 from c13no.peaks (0.28, 1.82, 28.60 ppm; 4.18 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 62 + HG3 PRO 112 OK 100 100 100 100 2.9-3.7 2265/2.3=84, 2266/2.3=82, 2262/3777=67, 2289/3.8=59...(16) QD1 LEU 73 - HG3 PRO 112 far 0 100 0 - 8.8-9.7 Violated in 0 structures by 0.00 A. Peak 3748 from c13no.peaks (0.50, 1.82, 28.60 ppm; 5.50 A increased from 4.57 A): 1 out of 1 assignment used, quality = 0.85: QD1 LEU 62 + HG3 PRO 112 OK 85 85 100 100 4.1-5.5 2.1/3747=98, 3792/2.3=98, 3791/2.3=84, ~2265=81...(16) Violated in 1 structures by 0.00 A. Peak 3749 from c13no.peaks (0.28, 2.54, 28.60 ppm; 4.88 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 62 + HG2 PRO 112 OK 100 100 100 100 3.6-4.0 2265/2.3=96, 2266/2.3=95, 3747/1.8=93, 2289/3.8=75...(17) QD1 LEU 73 - HG2 PRO 112 far 0 100 0 - 7.6-8.3 Violated in 0 structures by 0.00 A. Peak 3750 from c13no.peaks (0.49, 2.54, 28.60 ppm; 5.50 A increased from 5.09 A): 1 out of 1 assignment used, quality = 0.50: QD1 LEU 62 + HG2 PRO 112 OK 50 96 53 100 4.9-6.0 3792/2.3=95, 2.1/3749=90, 3791/2.3=86, ~2265=81...(16) Violated in 15 structures by 0.26 A. Peak 3751 from c13no.peaks (0.28, 1.91, 32.80 ppm; 4.32 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 62 + HB3 PRO 112 OK 100 100 100 100 2.5-3.1 2265=94, 2266/1.8=93, 2289/2.3=86, 3747/2.3=73...(18) QD1 LEU 73 - HB3 PRO 112 far 0 100 0 - 8.2-8.8 Violated in 0 structures by 0.00 A. Peak 3752 from c13no.peaks (0.28, 2.10, 32.80 ppm; 3.96 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 62 + HB2 PRO 112 OK 100 100 100 100 1.7-1.9 2266=100, 2265/1.8=87, 2289/2.3=77, 2.1/3792=70...(17) HB3 ARG 44 - HB3 PRO 38 far 0 79 0 - 7.5-10.0 QD1 LEU 73 - HB2 PRO 112 far 0 100 0 - 8.9-9.5 Violated in 0 structures by 0.00 A. Peak 3753 from c13no.peaks (0.79, 3.81, 51.57 ppm; 4.54 A): 1 out of 2 assignments used, quality = 0.68: QD1 LEU 89 + HD3 PRO 112 OK 68 68 100 100 2.1-4.3 3737/3.8=57, 3775/1.8=55, 3.1/3758=53, 3.1/3754=52...(14) QD2 LEU 93 - HD3 PRO 112 far 0 99 0 - 6.5-7.5 Violated in 0 structures by 0.00 A. Peak 3754 from c13no.peaks (1.34, 3.81, 51.57 ppm; 5.16 A): 1 out of 4 assignments used, quality = 1.00: HB3 LEU 89 + HD3 PRO 112 OK 100 100 100 100 1.8-2.4 1.8/3758=81, 3.1/3753=76, 3774/1.8=76, 3787/2.3=52...(10) HB3 LEU 86 - HD3 PRO 112 far 0 100 0 - 6.7-7.5 HB3 LEU 62 - HD3 PRO 112 far 0 78 0 - 7.3-8.6 HB3 LEU 65 - HD3 PRO 112 far 0 95 0 - 8.5-9.5 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 3 assignments used, quality = 1.00: HG3 PRO 112 + HD3 PRO 112 OK 100 100 100 100 3.0-3.0 2.3=100 HG LEU 86 - HD3 PRO 112 far 0 81 0 - 6.0-7.5 HG LEU 84 - HD3 PRO 112 far 0 99 0 - 9.4-10.3 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 - 6.6-6.7 HB3 GLU 113 - HD3 PRO 112 far 0 85 0 - 7.1-7.4 QB ALA 61 - HD3 PRO 112 far 0 99 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 3757 from c13no.peaks (2.53, 3.81, 51.57 ppm; 4.45 A): 1 out of 2 assignments used, quality = 0.97: HG2 PRO 112 + HD3 PRO 112 OK 97 97 100 100 2.3-2.3 2.3=100 HB3 CYS 69 - HD3 PRO 112 far 0 87 0 - 9.9-11.5 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 3 assignments used, quality = 0.78: HB2 LEU 89 + HD3 PRO 112 OK 78 78 100 100 3.2-3.9 1.8/3754=70, 3.1/3753=68, ~3787=59, ~3774=52...(11) HG3 GLU 85 - HD3 PRO 112 lone 8 60 100 13 3.6-4.7 ~3784=13 HG3 GLU 114 - HD3 PRO 112 far 0 87 0 - 5.8-7.2 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 6 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 - 5.5-5.5 HA3 GLY 110 - HD2 PRO 112 far 0 98 0 - 6.9-6.9 HA GLU 81 - HD2 PRO 112 far 0 76 0 - 7.1-8.6 HA LEU 62 - HD2 PRO 112 far 0 60 0 - 8.5-9.3 HA ARG 66 - HD2 PRO 112 far 0 97 0 - 9.5-10.4 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 1 assignment used, quality = 1.00: HD2 PRO 112 + HD3 PRO 112 OK 100 100 100 100 1.8-1.8 1.8=100 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 3.4-3.9 4.6=91, 3734/1.8=86, 2.9/3730=72, ~3733=64...(10) HA2 GLY 110 - HD3 PRO 112 far 0 83 0 - 6.3-6.6 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 2 assignments used, quality = 1.00: HB2 SER 111 + HD2 PRO 112 OK 100 100 100 100 1.9-2.6 3734=99, 1.8/3733=80, 3728/1.8=80, 2.9/3732=72...(10) HA2 GLY 110 - HD2 PRO 112 far 0 65 0 - 6.9-7.0 Violated in 0 structures by 0.00 A. Peak 3764 from c13no.peaks (5.03, 3.81, 51.57 ppm; 3.93 A): 1 out of 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 2.4-2.5 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 4.5-4.6 3732/2.3=86, 3730/2.3=85, 3767/1.8=68, 5.7=65...(12) 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 4.5-4.5 3732/2.3=95, 3730/2.3=93, 3766/1.8=65, 5.7=62...(12) 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 2.8-3.8 3733=96, 1.8/3734=79, 2.9/3732=71, ~3728=56...(13) HA PHE 92 - HD2 PRO 112 far 0 98 0 - 9.6-10.5 HA GLN 59 - HD2 PRO 112 far 0 63 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 3769 from c13no.peaks (3.98, 3.81, 51.57 ppm; 4.16 A): 1 out of 4 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 far 10 97 10 - 3.8-4.8 HA PHE 92 - HD3 PRO 112 far 0 98 0 - 8.6-9.5 HA GLN 91 - HD3 PRO 112 far 0 93 0 - 9.5-10.2 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 2.7-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 3771 from c13no.peaks (2.04, 4.13, 51.57 ppm; 4.47 A): 1 out of 1 assignment used, quality = 0.58: HB2 GLU 113 + HD2 PRO 112 OK 58 65 100 89 4.0-4.3 1268/549=72, ~3801=17, 8.2=16, 8.7/3732=14...(7) Violated in 0 structures by 0.00 A. Peak 3772 from c13no.peaks (1.83, 4.13, 51.57 ppm; 4.29 A): 1 out of 3 assignments used, quality = 1.00: HG3 PRO 112 + HD2 PRO 112 OK 100 100 100 100 2.3-2.3 2.3=100 HG LEU 86 - HD2 PRO 112 far 0 81 0 - 6.8-8.4 HG LEU 84 - HD2 PRO 112 far 0 99 0 - 9.7-10.9 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 4 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 - 5.6-5.9 HB3 PRO 109 - HD2 PRO 112 far 0 95 0 - 6.2-6.3 QB ALA 61 - HD2 PRO 112 far 0 99 0 - 10.0-10.5 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 4 assignments used, quality = 1.00: HB3 LEU 89 + HD2 PRO 112 OK 100 100 100 100 3.5-4.1 3754/1.8=82, ~3758=65, 3.1/3775=64, ~3753=58...(8) HB3 LEU 62 - HD2 PRO 112 far 0 92 0 - 7.3-8.2 HB3 LEU 86 - HD2 PRO 112 far 0 98 0 - 7.8-8.8 HB3 LEU 65 - HD2 PRO 112 far 0 83 0 - 9.2-10.4 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 = 0.66: QD1 LEU 89 + HD2 PRO 112 OK 66 68 98 100 3.4-5.5 3753/1.8=97, 3737/3732=78, 3.1/3774=72, ~3795=63...(12) QD2 LEU 93 - HD2 PRO 112 far 0 99 0 - 7.2-8.0 Violated in 1 structures by 0.00 A. Peak 3776 from c13no.peaks (0.75, 1.82, 28.60 ppm; 3.34 A): 0 out of 4 assignments used, quality = 0.00: QD2 LEU 89 + HG3 PRO 112 far 0 90 0 - 4.5-5.2 QD1 LEU 65 + HG3 PRO 112 far 0 100 0 - 6.3-8.0 QD1 LEU 87 + HG3 PRO 112 far 0 93 0 - 7.8-8.4 QD1 LEU 84 + HG3 PRO 112 far 0 93 0 - 8.0-8.6 Violated in 20 structures by 1.26 A. Peak 3777 from c13no.peaks (0.90, 1.82, 28.60 ppm; 3.65 A): 1 out of 5 assignments used, quality = 0.99: QG1 VAL 88 + HG3 PRO 112 OK 99 100 100 99 3.1-3.7 3796/2.3=59, 3794/2.3=58, 3789/1.8=56, 2262/3747=45...(9) QD2 LEU 86 - HG3 PRO 112 far 0 90 0 - 5.9-7.9 QD1 LEU 93 - HG3 PRO 112 far 0 60 0 - 7.2-8.5 QD2 LEU 118 - HG3 PRO 112 far 0 98 0 - 8.3-8.7 QD1 LEU 118 - HG3 PRO 112 far 0 68 0 - 9.4-9.7 Violated in 2 structures by 0.00 A. Peak 3778 from c13no.peaks (1.12, 1.82, 28.60 ppm; 4.28 A): 0 out of 2 assignments used, quality = 0.00: QG2 VAL 88 + HG3 PRO 112 far 0 99 0 - 4.5-5.5 QG1 VAL 119 + HG3 PRO 112 far 0 68 0 - 9.0-9.7 Violated in 20 structures by 0.90 A. Peak 3779 from c13no.peaks (1.36, 1.82, 28.60 ppm; 4.13 A): 0 out of 4 assignments used, quality = 0.00: HG LEU 62 + HG3 PRO 112 far 0 63 0 - 4.6-6.7 HB3 LEU 65 + HG3 PRO 112 far 0 90 0 - 7.3-8.8 HB3 LEU 86 + HG3 PRO 112 far 0 65 0 - 8.1-9.1 HB3 LEU 93 + HG3 PRO 112 far 0 100 0 - 9.5-11.2 Violated in 20 structures by 1.40 A. Peak 3780 from c13no.peaks (3.81, 1.82, 28.60 ppm; 3.67 A): 1 out of 6 assignments used, quality = 1.00: HD3 PRO 112 + HG3 PRO 112 OK 100 100 100 100 3.0-3.0 2.3=100 HA GLU 113 - HG3 PRO 112 far 0 96 0 - 4.2-4.3 HA GLU 81 - HG3 PRO 112 far 0 76 0 - 6.3-7.2 HA LEU 62 - HG3 PRO 112 far 0 60 0 - 6.3-7.3 HA ARG 66 - HG3 PRO 112 far 0 97 0 - 7.6-8.6 HA3 GLY 110 - HG3 PRO 112 far 0 98 0 - 9.0-9.1 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 1 assignment used, quality = 1.00: HD2 PRO 112 + HG3 PRO 112 OK 100 100 100 100 2.3-2.3 2.3=100 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 7 assignments used, quality = 1.00: HD3 PRO 112 + HG2 PRO 112 OK 100 100 100 100 2.3-2.3 2.3=100 HA GLU 113 - HG2 PRO 112 far 0 96 0 - 5.8-5.9 HA GLU 81 - HG2 PRO 112 far 0 76 0 - 6.1-6.8 HA LEU 62 - HG2 PRO 112 far 0 60 0 - 6.6-7.3 HA ARG 66 - HG2 PRO 112 far 0 97 0 - 6.9-7.8 HA3 GLY 110 - HG2 PRO 112 far 0 98 0 - 9.0-9.2 HA LYS 80 - HG2 PRO 112 far 0 83 0 - 9.5-10.9 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 1 assignment used, quality = 1.00: HD2 PRO 112 + HG2 PRO 112 OK 100 100 100 100 2.7-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 3784 from c13no.peaks (2.10, 2.54, 28.60 ppm; 3.66 A): 2 out of 5 assignments used, quality = 1.00: HB2 PRO 112 + HG2 PRO 112 OK 100 100 100 100 2.7-2.7 2.3=100 QB GLU 85 + HG2 PRO 112 OK 28 81 100 35 1.9-3.1 3043/5.0=19, 3033/3789=18, ~3758=2 QB GLU 114 - HG2 PRO 112 far 0 96 0 - 6.9-7.2 HG2 PRO 109 - HG2 PRO 112 far 0 100 0 - 8.4-9.8 QB GLN 59 - HG2 PRO 112 far 0 99 0 - 9.9-10.8 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 4 assignments used, quality = 0.98: HB3 PRO 112 + HG2 PRO 112 OK 98 98 100 100 2.3-2.3 2.3=100 HB3 GLU 113 - HG2 PRO 112 far 0 85 0 - 6.7-6.9 HB3 PRO 109 - HG2 PRO 112 far 0 95 0 - 8.3-8.4 QB ALA 61 - HG2 PRO 112 far 0 99 0 - 8.5-9.2 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 5 assignments used, quality = 1.00: HG3 PRO 112 + HG2 PRO 112 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 86 - HG2 PRO 112 far 0 81 0 - 6.0-8.0 HG LEU 84 - HG2 PRO 112 far 0 99 0 - 7.5-8.3 HG2 GLN 91 - HG2 PRO 112 far 0 97 0 - 8.9-10.6 HG LEU 87 - HG2 PRO 112 far 0 87 0 - 9.1-9.7 Violated in 0 structures by 0.00 A. Peak 3787 from c13no.peaks (1.36, 2.54, 28.60 ppm; 4.41 A): 1 out of 4 assignments used, quality = 0.70: HB3 LEU 89 + HG2 PRO 112 OK 70 71 100 99 2.8-3.5 4.0/3811=48, ~3758=42, ~3795=37, ~3753=36...(12) HB3 LEU 86 - HG2 PRO 112 far 0 83 0 - 6.5-7.4 HB3 LEU 65 - HG2 PRO 112 far 0 98 0 - 6.6-7.8 HB3 LEU 93 - HG2 PRO 112 far 0 97 0 - 8.7-10.8 Violated in 0 structures by 0.00 A. Peak 3788 from c13no.peaks (1.12, 2.54, 28.60 ppm; 4.99 A): 1 out of 2 assignments used, quality = 0.99: QG2 VAL 88 + HG2 PRO 112 OK 99 99 100 100 3.6-4.5 2.1/3789=90, ~3777=76, ~3796=65, ~3794=65...(9) QG1 VAL 119 - HG2 PRO 112 far 0 68 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 3789 from c13no.peaks (0.90, 2.54, 28.60 ppm; 4.27 A): 1 out of 5 assignments used, quality = 1.00: QG1 VAL 88 + HG2 PRO 112 OK 100 100 100 100 2.3-3.2 3777/1.8=90, 3796/2.3=77, 3794/2.3=76, 2.1/3788=56...(12) QD2 LEU 86 - HG2 PRO 112 far 0 90 0 - 4.8-6.7 QD1 LEU 93 - HG2 PRO 112 far 0 60 0 - 6.9-8.3 QD2 LEU 118 - HG2 PRO 112 far 0 98 0 - 9.2-9.7 QD1 LEU 118 - HG2 PRO 112 far 0 68 0 - 10.0-10.4 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 4 assignments used, quality = 0.00: QD1 LEU 65 + HG2 PRO 112 far 0 92 0 - 6.0-7.6 QD1 LEU 87 + HG2 PRO 112 far 0 60 0 - 6.5-6.9 QD1 LEU 84 + HG2 PRO 112 far 0 60 0 - 7.1-7.6 QD2 LEU 93 + HG2 PRO 112 far 0 60 0 - 7.3-8.4 Violated in 20 structures by 1.09 A. Peak 3791 from c13no.peaks (0.49, 1.91, 32.80 ppm; 4.98 A increased from 4.19 A): 1 out of 1 assignment used, quality = 0.96: QD1 LEU 62 + HB3 PRO 112 OK 96 96 100 100 4.1-4.8 3792/1.8=95, 2.1/2265=93, 3745/2.3=82, ~2266=77...(18) 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 1 assignment used, quality = 0.85: QD1 LEU 62 + HB2 PRO 112 OK 85 85 100 100 2.7-3.7 2.1/2266=81, 2275=70, 3745/2.3=58, ~2265=56...(18) Violated in 0 structures by 0.00 A. Peak 3793 from c13no.peaks (0.75, 2.10, 32.80 ppm; 4.59 A increased from 4.08 A): 1 out of 5 assignments used, quality = 0.90: QD2 LEU 89 + HB2 PRO 112 OK 90 90 100 100 4.0-4.6 3744/2.3=94, 3795/1.8=85, ~3753=42, ~3787=39...(13) QD1 LEU 65 - HB2 PRO 112 far 8 100 8 - 4.5-6.1 QD2 LEU 45 - HB3 PRO 38 far 0 57 0 - 6.8-9.7 QD1 LEU 87 - HB2 PRO 112 far 0 93 0 - 8.1-8.4 QD1 LEU 84 - HB2 PRO 112 far 0 93 0 - 8.4-8.8 Violated in 1 structures by 0.00 A. Peak 3794 from c13no.peaks (0.90, 2.10, 32.80 ppm; 3.96 A): 1 out of 6 assignments used, quality = 1.00: QG1 VAL 88 + HB2 PRO 112 OK 100 100 100 100 1.9-2.3 3796/1.8=76, 3777/2.3=74, 2262/2266=63, 3789/2.3=61...(10) QD1 LEU 93 - HB2 PRO 112 far 0 60 0 - 6.5-7.9 QD2 LEU 86 - HB2 PRO 112 far 0 90 0 - 7.1-8.9 QD2 LEU 118 - HB2 PRO 112 far 0 98 0 - 8.1-8.6 QD1 LEU 118 - HB2 PRO 112 far 0 68 0 - 8.6-9.2 QG2 ILE 100 - HB2 PRO 112 far 0 99 0 - 10.0-10.9 Violated in 0 structures by 0.00 A. Peak 3795 from c13no.peaks (0.75, 1.91, 32.80 ppm; 4.30 A): 1 out of 4 assignments used, quality = 0.90: QD2 LEU 89 + HB3 PRO 112 OK 90 90 100 100 2.9-3.5 3744/2.3=89, 3793/1.8=70, ~3753=37, ~3787=34...(14) QD1 LEU 65 - HB3 PRO 112 far 0 100 0 - 4.6-6.3 QD1 LEU 87 - HB3 PRO 112 far 0 93 0 - 7.2-7.6 QD1 LEU 84 - HB3 PRO 112 far 0 93 0 - 8.2-8.6 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 5 assignments used, quality = 1.00: QG1 VAL 88 + HB3 PRO 112 OK 100 100 100 100 1.8-2.4 3794/1.8=74, 3777/2.3=73, 3789/2.3=60, 2262/2265=60...(10) QD1 LEU 93 - HB3 PRO 112 far 0 60 0 - 5.5-6.9 QD2 LEU 86 - HB3 PRO 112 far 0 90 0 - 6.3-7.8 QD2 LEU 118 - HB3 PRO 112 far 0 98 0 - 8.3-8.9 QD1 LEU 118 - HB3 PRO 112 far 0 68 0 - 8.6-9.2 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 2.3-2.3 2.3=100 HG2 GLN 91 - HB2 PRO 112 far 0 97 0 - 8.3-10.1 HG LEU 84 - HB2 PRO 112 far 0 99 0 - 8.5-9.7 HG LEU 86 - HB2 PRO 112 far 0 81 0 - 8.6-10.5 Violated in 0 structures by 0.00 A. Peak 3798 from c13no.peaks (1.91, 2.10, 32.80 ppm; 2.97 A): 1 out of 8 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 - 5.8-6.0 HB2 LEU 93 - HB2 PRO 112 far 0 89 0 - 6.5-8.7 QB ARG 46 - HB3 PRO 38 far 0 80 0 - 6.5-9.1 QB ALA 61 - HB2 PRO 112 far 0 83 0 - 6.6-7.2 HB3 GLU 81 - HB2 PRO 112 far 0 68 0 - 7.6-10.2 HB3 PRO 109 - HB2 PRO 112 far 0 65 0 - 7.7-8.0 HG LEU 118 - HB2 PRO 112 far 0 81 0 - 9.4-10.0 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 1 assignment used, quality = 1.00: HD2 PRO 112 + HB3 PRO 112 OK 100 100 100 100 3.9-3.9 3.0=100 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 7 assignments used, quality = 1.00: HD3 PRO 112 + HB3 PRO 112 OK 100 100 100 100 3.0-3.0 3.0=100 HA GLU 113 - HB3 PRO 112 far 0 96 0 - 5.5-5.5 HA LEU 62 - HB3 PRO 112 far 0 60 0 - 5.6-6.2 HA ARG 66 - HB3 PRO 112 far 0 97 0 - 7.5-8.2 HA GLU 81 - HB3 PRO 112 far 0 76 0 - 8.0-8.7 HA3 GLY 110 - HB3 PRO 112 far 0 98 0 - 9.0-9.2 HA2 GLY 94 - HB3 PRO 112 far 0 78 0 - 9.7-11.2 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 6 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 94 96 100 98 4.0-4.0 3836/2266=46, 5.2=46, 3837/3792=41, 3.6/3807=32...(11) HA LEU 62 - HB2 PRO 112 far 0 60 0 - 4.7-5.3 HA ARG 66 - HB2 PRO 112 far 0 97 0 - 7.3-8.0 HA GLU 81 - HB2 PRO 112 far 0 76 0 - 7.5-8.3 HA3 GLY 110 - HB2 PRO 112 far 0 98 0 - 9.9-10.0 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 1 assignment used, quality = 1.00: HD2 PRO 112 + HB2 PRO 112 OK 100 100 100 100 4.0-4.0 3.0=100 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 3 assignments used, quality = 0.96: H GLU 114 + HA PRO 112 OK 96 96 100 100 4.1-4.5 535/3.6=85, 534/3804=76, 1689/3742=73, 1279/3744=57...(13) H LEU 118 - HA PRO 112 far 0 90 0 - 8.3-8.8 H ALA 61 - HA PRO 112 far 0 63 0 - 9.8-10.6 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 = 0.98: H ALA 115 + HA PRO 112 OK 98 98 100 100 3.5-4.1 2.9/3742=77, 1287/3744=55, 564/3.6=50, 534/3803=44...(11) Violated in 0 structures by 0.00 A. Peak 3805 from c13no.peaks (8.53, 3.98, 66.42 ppm; 4.77 A increased from 4.49 A): 2 out of 2 assignments used, quality = 0.86: H ALA 116 + HA PRO 112 OK 80 81 100 99 4.3-4.7 3.7/3742=75, 565/3804=60, 3824/5.4=47, 544/3.6=46...(10) H LEU 89 + HA PRO 112 OK 32 85 38 100 4.7-5.2 3166/3743=61, 4.8/3744=61, 1129/3.8=56, 4.0/3741=46...(9) Violated in 0 structures by 0.00 A. Peak 3807 from c13no.peaks (7.83, 2.10, 32.80 ppm; 5.29 A): 1 out of 4 assignments used, quality = 0.97: H GLU 114 + HB2 PRO 112 OK 97 99 98 100 5.0-5.2 535/3.9=85, 3803/2.3=57, 1279/3793=50, 1280/6.3=47...(11) H ALA 43 - HB3 PRO 38 lone 10 59 83 20 4.4-5.4 740/8.3=19 HE21 GLN 71 - HB3 PRO 38 far 0 48 0 - 8.4-12.5 H LEU 118 - HB2 PRO 112 far 0 100 0 - 9.8-10.2 Violated in 3 structures by 0.01 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 3.9-4.0 3.9=100 H VAL 88 - HB3 PRO 112 far 0 89 0 - 4.9-5.2 H GLY 110 - HB3 PRO 112 far 0 73 0 - 8.2-8.4 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 3.5-3.6 3.6=100 H GLY 110 - HA PRO 112 far 0 73 0 - 6.6-6.8 H VAL 88 - HA PRO 112 far 0 89 0 - 7.1-7.5 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 3.0-3.1 3.9=100 H VAL 88 - HB2 PRO 112 far 0 89 0 - 5.8-6.2 H GLY 110 - HB2 PRO 112 far 0 73 0 - 9.0-9.2 Violated in 0 structures by 0.00 A. Peak 3811 from c13no.peaks (8.51, 2.54, 28.60 ppm; 4.67 A): 1 out of 2 assignments used, quality = 1.00: H LEU 89 + HG2 PRO 112 OK 100 100 100 100 3.2-3.9 470/2.3=79, 1129=60, 4.0/3787=57, 3813/1.8=56...(10) H ALA 116 - HG2 PRO 112 far 0 100 0 - 7.6-7.8 Violated in 0 structures by 0.00 A. Peak 3812 from c13no.peaks (8.94, 2.54, 28.60 ppm; 4.71 A): 2 out of 3 assignments used, quality = 0.95: H GLU 113 + HG2 PRO 112 OK 93 93 100 100 3.6-3.7 549/2.3=84, 5.0=81, 3814/1.8=80, 3816/2.3=65...(17) H VAL 88 + HG2 PRO 112 OK 28 89 33 97 4.4-5.3 3.9/3789=60, 365/3811=51, 3.9/3788=51, ~3139=37...(6) H GLY 110 - HG2 PRO 112 far 0 73 0 - 8.9-9.1 Violated in 0 structures by 0.00 A. Peak 3813 from c13no.peaks (8.52, 1.82, 28.60 ppm; 5.50 A increased from 4.67 A): 1 out of 2 assignments used, quality = 0.97: H LEU 89 + HG3 PRO 112 OK 97 97 100 100 4.9-5.4 1129/1.8=97, 4.3/3777=80, 470/2.3=78, 1133/3747=58...(6) H ALA 116 - HG3 PRO 112 far 0 96 0 - 6.5-6.6 Violated in 0 structures by 0.00 A. Peak 3814 from c13no.peaks (8.94, 1.82, 28.60 ppm; 4.68 A): 1 out of 3 assignments used, quality = 0.93: H GLU 113 + HG3 PRO 112 OK 93 93 100 100 2.0-2.1 549/2.3=84, 5.0=80, 3816/2.3=64, 3812/1.8=60...(16) H VAL 88 - HG3 PRO 112 far 0 89 0 - 6.0-6.9 H GLY 110 - HG3 PRO 112 far 0 73 0 - 8.8-9.0 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 2.6-2.7 549=92, 3814/2.3=79, 3816/1.8=76, 1268/3771=67...(14) H VAL 88 - HD2 PRO 112 far 0 89 0 - 6.8-7.8 H GLY 110 - HD2 PRO 112 far 0 73 0 - 7.1-7.2 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, 5.6=75, 3812/2.3=63...(14) H VAL 88 - HD3 PRO 112 far 0 89 0 - 5.7-6.4 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 4 assignments used, quality = 0.93: H GLU 114 + HG2 GLU 113 OK 93 93 100 100 4.6-5.0 3828/3.0=91, 5.4=85, 1280/3.0=83, 536/1266=73...(12) H GLU 85 - HG2 GLU 113 far 0 60 0 - 7.1-9.1 H LEU 118 - HG2 GLU 113 far 0 97 0 - 8.8-10.1 H GLN 82 - HG2 GLU 113 far 0 99 0 - 9.3-11.5 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 2 assignments used, quality = 0.93: H GLU 113 + HG2 GLU 113 OK 93 93 100 100 2.7-3.7 1266=86, 3820/1.8=72, 1268/3.0=71, 3827/3.0=63...(21) H VAL 88 - HG2 GLU 113 far 0 89 0 - 8.3-10.3 Violated in 0 structures by 0.00 A. Peak 3819 from c13no.peaks (7.84, 2.22, 37.66 ppm; 5.50 A increased from 4.40 A): 1 out of 3 assignments used, quality = 0.93: H GLU 114 + HG3 GLU 113 OK 93 93 100 100 4.6-5.4 5.4=100 H GLU 85 - HG3 GLU 113 far 0 60 0 - 7.6-9.6 H LEU 118 - HG3 GLU 113 far 0 97 0 - 8.8-10.2 Violated in 0 structures by 0.00 A. Peak 3820 from c13no.peaks (8.94, 2.22, 37.66 ppm; 4.15 A): 1 out of 2 assignments used, quality = 1.00: H GLU 113 + HG3 GLU 113 OK 100 100 100 100 2.6-4.1 1267=89, 1266/1.8=84, 1268/3.0=77, 2.9/1431=75...(19) H VAL 88 - HG3 GLU 113 far 0 68 0 - 9.2-10.8 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 5 assignments used, quality = 0.93: H GLU 113 + HA GLU 113 OK 93 93 100 100 2.8-2.9 2.9=100 H VAL 88 - HA ARG 66 far 0 46 0 - 4.6-5.8 H GLU 113 - HA ARG 66 far 0 49 0 - 9.4-10.3 H GLY 110 - HA GLU 113 far 0 73 0 - 9.4-9.6 H VAL 88 - HA GLU 113 far 0 89 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 3822 from c13no.peaks (7.83, 3.80, 61.11 ppm; 4.11 A): 1 out of 4 assignments used, quality = 0.99: H GLU 114 + HA GLU 113 OK 99 99 100 100 3.5-3.5 3.6=100 HE21 GLN 71 - HA ARG 66 far 0 29 0 - 7.1-8.2 H LEU 118 - HA GLU 113 far 0 100 0 - 7.2-7.5 H GLN 82 - HA ARG 66 far 0 49 0 - 8.4-9.1 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 3 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 15 34 45 - 4.1-5.3 HH2 TRP 72 - HA ARG 66 far 0 57 0 - 9.1-10.1 Violated in 0 structures by 0.00 A. Peak 3824 from c13no.peaks (8.53, 3.80, 61.11 ppm; 4.09 A): 1 out of 4 assignments used, quality = 0.80: H ALA 116 + HA GLU 113 OK 80 81 100 100 3.4-3.7 2.9/3842=73, 975=53, 565/567=40, 634/2.9=37...(15) H LEU 68 - HA ARG 66 poor 16 49 33 - 4.0-4.6 H LEU 89 - HA ARG 66 far 0 43 0 - 6.9-8.0 H LEU 89 - HA GLU 113 far 0 85 0 - 8.4-8.8 Violated in 0 structures by 0.00 A. Peak 3825 from c13no.peaks (8.68, 3.80, 61.11 ppm; 3.77 A): 1 out of 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 GLU 81 - HA ARG 66 far 0 37 0 - 7.5-8.2 H ARG 66 - HA GLU 113 far 0 98 0 - 8.8-9.7 Violated in 0 structures by 0.00 A. Peak 3826 from c13no.peaks (7.85, 1.92, 29.02 ppm; 3.79 A): 2 out of 7 assignments used, quality = 0.81: H GLU 114 + HB3 GLU 113 OK 75 76 100 99 2.9-3.7 1280=75, 3828/1.8=74, 536/3827=41, 3817/3.0=34...(11) H GLN 82 + HB3 GLU 81 OK 25 47 55 97 2.9-3.9 4.6=55, 335/4.0=47, 2914/3.0=46, 2911/3.0=31...(10) H GLU 85 - HB3 GLU 81 far 0 33 0 - 4.2-6.0 H LEU 118 - HB3 GLU 113 far 0 85 0 - 7.5-8.0 H GLU 85 - HB3 GLU 113 far 0 83 0 - 9.5-10.3 H GLU 114 - HB3 GLU 81 far 0 30 0 - 9.6-11.9 H ALA 43 - HB2 ARG 74 far 0 73 0 - 9.6-11.3 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 3.4-3.6 1269=95, 1268/1.8=88, 1266/3.0=56, 3820/3850=50...(21) H GLU 113 - HB3 GLU 81 far 0 46 0 - 7.5-9.9 H VAL 88 - HB3 GLU 81 far 0 26 0 - 8.5-10.4 H GLY 110 - HB3 GLU 113 far 0 92 0 - 9.5-10.3 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 6 assignments used, quality = 0.91: H GLU 114 + HB2 GLU 113 OK 91 93 100 97 2.6-3.1 1280/1.8=65, 4.6=50, 535/4.0=43, 3817/3.0=33...(12) H GLN 82 - HB2 GLU 81 poor 16 65 25 - 2.6-4.2 H GLU 85 - HB2 GLU 81 far 0 33 0 - 4.4-5.6 H GLU 85 - HB2 GLU 113 far 0 60 0 - 7.8-8.9 H LEU 118 - HB2 GLU 113 far 0 97 0 - 8.3-8.9 H GLU 114 - HB2 GLU 81 far 0 57 0 - 9.6-12.0 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 5 assignments used, quality = 0.93: H GLU 113 + HB2 GLU 113 OK 93 93 100 100 2.1-2.3 4.0=83, 3827/1.8=71, 1266/3.0=52, 3820/3.0=48...(20) H GLU 113 - HB2 GLU 81 far 0 57 0 - 7.4-9.9 H VAL 88 - HB2 GLU 81 far 0 53 0 - 8.7-10.0 H GLY 110 - HB2 GLU 113 far 0 73 0 - 8.9-9.4 H VAL 88 - HB2 GLU 113 far 0 89 0 - 9.5-10.6 Violated in 0 structures by 0.00 A. Peak 3830 from c13no.peaks (8.69, 1.92, 29.02 ppm; 3.90 A): 1 out of 2 assignments used, quality = 0.39: H GLU 81 + HB3 GLU 81 OK 39 39 100 100 2.5-3.6 4.0=92, 1050/1.8=75, 1051/3.0=58, 1052/3.0=57...(16) H ARG 66 - HB3 GLU 81 far 0 37 0 - 8.0-10.9 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 3 assignments used, quality = 0.43: H GLU 81 + HB2 GLU 81 OK 43 43 100 100 2.4-3.6 4.0=91, 3830/1.8=72, 1051/3.0=47, 1052/3.0=47...(15) H ARG 66 - HB2 GLU 81 far 0 63 0 - 8.2-10.4 H ARG 66 - HB2 GLU 113 far 0 98 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 3832 from c13no.peaks (0.49, 2.46, 37.66 ppm; 5.26 A increased from 4.95 A): 1 out of 1 assignment used, quality = 0.99: QD1 LEU 62 + HG2 GLU 113 OK 99 99 100 100 2.6-5.2 3837/3.6=81, 3835/1.8=81, 2.1/3833=79, 2.1/3840=73...(15) Violated in 2 structures by 0.00 A. Peak 3833 from c13no.peaks (0.29, 2.46, 37.66 ppm; 5.18 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 62 + HG2 GLU 113 OK 100 100 100 100 2.4-4.5 2.1/3832=76, 3836/3.6=76, 2.1/3840=71, 3834/1.8=71...(16) Violated in 0 structures by 0.00 A. Peak 3834 from c13no.peaks (0.30, 2.22, 37.66 ppm; 5.50 A increased from 4.95 A): 1 out of 1 assignment used, quality = 0.95: QD2 LEU 62 + HG3 GLU 113 OK 95 95 100 100 3.0-5.5 2267/1.8=90, 2.1/3835=86, 3836/1431=81, 1275/3820=67...(16) Violated in 3 structures by 0.00 A. Peak 3835 from c13no.peaks (0.50, 2.22, 37.66 ppm; 5.11 A increased from 4.54 A): 1 out of 1 assignment used, quality = 0.89: QD1 LEU 62 + HG3 GLU 113 OK 89 89 100 100 3.7-4.9 3837/1431=78, 3832/1.8=74, 2.1/3834=69, ~2267=65...(15) Violated in 0 structures by 0.00 A. Peak 3836 from c13no.peaks (0.29, 3.80, 61.11 ppm; 4.24 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 62 + HA GLU 113 OK 100 100 100 100 2.6-3.9 2.1/3837=79, 1618/1623=59, 2316/2.9=54, 2267/3.6=48...(19) QD1 LEU 73 - HA ARG 66 far 0 54 0 - 4.7-5.5 QD2 LEU 62 - HA ARG 66 far 0 57 0 - 5.3-6.2 Violated in 0 structures by 0.00 A. Peak 3837 from c13no.peaks (0.49, 3.80, 61.11 ppm; 3.95 A): 1 out of 3 assignments used, quality = 0.99: QD1 LEU 62 + HA GLU 113 OK 99 99 100 100 2.1-3.8 1619/1623=65, 2.1/3836=64, 778=41, 2307/2.9=39...(20) QD1 LEU 62 - HA ARG 66 far 0 55 0 - 7.2-8.0 Violated in 0 structures by 0.00 A. Peak 3838 from c13no.peaks (1.26, 2.46, 37.66 ppm; 5.19 A increased from 4.88 A): 1 out of 1 assignment used, quality = 0.93: QB ALA 116 + HG2 GLU 113 OK 93 93 100 100 3.7-5.1 3842/3.6=87, 3839/1.8=80, 1619/3832=62, 1271/1266=57...(7) Violated in 0 structures by 0.00 A. Peak 3839 from c13no.peaks (1.25, 2.22, 37.66 ppm; 5.07 A increased from 4.51 A): 1 out of 1 assignment used, quality = 0.99: QB ALA 116 + HG3 GLU 113 OK 99 100 100 100 4.0-5.2 1623/3.6=87, 3838/1.8=75, 1619/3835=62, 1663/3820=56...(6) Violated in 3 structures by 0.01 A. Peak 3840 from c13no.peaks (1.40, 2.46, 37.66 ppm; 5.50 A increased from 5.06 A): 1 out of 2 assignments used, quality = 0.67: HG LEU 62 + HG2 GLU 113 OK 67 99 68 100 3.7-5.6 2.1/3833=84, 2.1/3832=83, ~3835=67, ~3834=61...(7) QB ALA 115 - HG2 GLU 113 far 0 99 0 - 6.8-7.2 Violated in 9 structures by 0.05 A. Peak 3841 from c13no.peaks (1.55, 2.46, 37.66 ppm; 4.83 A): 0 out of 2 assignments used, quality = 0.00: QB ALA 117 + HG2 GLU 113 far 0 71 0 - 6.0-7.3 QB ALA 63 + HG2 GLU 113 far 0 100 0 - 6.7-7.8 Violated in 20 structures by 1.46 A. Peak 3842 from c13no.peaks (1.26, 3.80, 61.11 ppm; 3.42 A): 1 out of 5 assignments used, quality = 0.93: QB ALA 116 + HA GLU 113 OK 93 93 100 100 2.4-2.9 1623=86, 2.9/3824=43, 1619/3837=41, 1618/3836=30...(12) HG3 GLN 91 - HA ARG 66 far 0 44 0 - 7.7-9.6 HB2 LEU 73 - HA ARG 66 far 0 57 0 - 7.9-8.8 QB ALA 116 - HA ARG 66 far 0 49 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 3844 from c13no.peaks (1.12, 3.80, 61.11 ppm; 3.40 A): 1 out of 4 assignments used, quality = 0.52: QG2 VAL 88 + HA ARG 66 OK 52 53 100 98 2.0-2.8 3145/2.5=54, 944/3.0=44, 2.1/3845=39, 2411/3.3=30...(11) QG1 VAL 119 - HA GLU 113 far 0 63 0 - 6.4-7.6 QG2 VAL 88 - HA GLU 113 far 0 97 0 - 7.1-7.9 Violated in 0 structures by 0.00 A. Peak 3845 from c13no.peaks (0.91, 3.80, 61.11 ppm; 4.59 A increased from 4.08 A): 1 out of 9 assignments used, quality = 0.58: QG1 VAL 88 + HA ARG 66 OK 58 58 100 100 4.1-4.5 2.1/3844=96, 2426/2.5=83, 2767/3.0=66, ~2425=55...(11) QG1 VAL 88 - HA GLU 113 far 0 100 0 - 5.0-5.6 QD2 LEU 118 - HA GLU 113 far 0 99 0 - 6.6-6.8 QD1 LEU 118 - HA GLU 113 far 0 71 0 - 7.7-8.0 QD1 LEU 93 - HA GLU 113 far 0 63 0 - 7.8-8.9 QD2 LEU 86 - HA ARG 66 far 0 46 0 - 8.2-10.1 QD2 LEU 86 - HA GLU 113 far 0 89 0 - 9.4-11.4 QG2 ILE 100 - HA GLU 113 far 0 99 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 3846 from c13no.peaks (2.47, 2.22, 37.66 ppm; 2.40 A): 1 out of 4 assignments used, quality = 0.98: HG2 GLU 113 + HG3 GLU 113 OK 98 98 100 100 1.8-1.8 1.8=100 HG3 GLN 59 - HG3 GLU 113 far 0 71 0 - 4.5-8.4 HG2 GLN 59 - HG3 GLU 113 far 0 63 0 - 5.4-7.5 QG GLN 82 - HG3 GLU 113 far 0 60 0 - 9.5-13.0 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 3 assignments used, quality = 0.99: HG3 GLU 113 + HG2 GLU 113 OK 99 99 100 100 1.8-1.8 1.8=100 HG3 GLU 85 - HG2 GLU 113 far 0 63 0 - 7.4-9.6 HG3 GLU 81 - HG2 GLU 113 far 0 97 0 - 7.4-10.9 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 7 assignments used, quality = 0.98: HG2 GLU 113 + HB3 GLU 113 OK 98 98 100 100 2.3-3.0 3.0=100 QG GLN 82 - HB3 GLU 81 far 1 22 5 - 3.2-6.7 HG3 GLN 59 - HB3 GLU 113 far 0 71 0 - 5.2-8.6 HG2 GLN 59 - HB3 GLU 113 far 0 63 0 - 5.7-7.9 HG2 GLU 113 - HB3 GLU 81 far 0 44 0 - 6.0-9.7 HG3 GLN 71 - HB2 ARG 74 far 0 46 0 - 7.6-9.2 QG GLN 82 - HB2 ARG 74 far 0 38 0 - 9.9-12.8 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 8 assignments used, quality = 0.99: HG3 GLU 113 + HB3 GLU 113 OK 99 99 100 100 2.2-2.8 3.0=100 HG3 GLU 81 + HB3 GLU 81 OK 43 43 100 100 2.3-3.0 3.0=99, 2907/3.0=33, 495/1.8=26, 2913/4.0=22...(9) HG3 GLU 85 - HB3 GLU 81 far 0 23 0 - 6.0-8.3 HG3 GLU 113 - HB3 GLU 81 far 0 45 0 - 6.4-9.4 HB2 MET 83 - HB3 GLU 81 far 0 43 0 - 7.0-8.8 HB2 MET 83 - HB2 ARG 74 far 0 69 0 - 7.7-8.5 HG3 GLU 85 - HB3 GLU 113 far 0 63 0 - 8.9-10.2 HG3 GLU 81 - HB3 GLU 113 far 0 97 0 - 9.2-11.6 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 6 assignments used, quality = 0.99: HB3 GLU 113 + HG3 GLU 113 OK 99 100 100 99 2.2-2.8 3.0=99 HB3 PRO 112 - HG3 GLU 113 far 0 97 0 - 5.3-7.2 HB3 GLU 81 - HG3 GLU 113 far 0 83 0 - 6.4-9.4 QB ALA 61 - HG3 GLU 113 far 0 68 0 - 7.9-9.2 HB2 LEU 65 - HG3 GLU 113 far 0 65 0 - 8.0-9.9 HG LEU 118 - HG3 GLU 113 far 0 92 0 - 9.5-10.8 Violated in 0 structures by 0.00 A. Peak 3851 from c13no.peaks (2.02, 2.22, 37.66 ppm; 3.15 A increased from 2.96 A): 1 out of 3 assignments used, quality = 0.99: HB2 GLU 113 + HG3 GLU 113 OK 99 99 100 100 2.2-3.0 3.0=100 HB2 GLU 81 - HG3 GLU 113 far 0 97 0 - 6.4-9.2 HG LEU 93 - HG3 GLU 113 far 0 65 0 - 9.6-14.2 Violated in 0 structures by 0.00 A. Peak 3852 from c13no.peaks (1.92, 2.46, 37.66 ppm; 3.11 A): 1 out of 6 assignments used, quality = 1.00: HB3 GLU 113 + HG2 GLU 113 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 PRO 112 - HG2 GLU 113 far 0 97 0 - 5.3-6.2 HB3 GLU 81 - HG2 GLU 113 far 0 83 0 - 6.0-9.7 HB2 LEU 65 - HG2 GLU 113 far 0 65 0 - 7.5-8.9 QB ALA 61 - HG2 GLU 113 far 0 68 0 - 7.7-8.6 HG LEU 118 - HG2 GLU 113 far 0 92 0 - 9.5-10.5 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 4 assignments used, quality = 0.99: HB2 GLU 113 + HG2 GLU 113 OK 99 99 100 100 2.4-2.9 3.0=100 HB2 GLU 81 - HG2 GLU 113 far 0 97 0 - 5.7-9.2 HG LEU 93 - HG2 GLU 113 far 0 65 0 - 9.1-13.3 QB GLN 82 - HG2 GLU 113 far 0 71 0 - 9.6-11.7 Violated in 0 structures by 0.00 A. Peak 3854 from c13no.peaks (1.92, 3.80, 61.11 ppm; 3.04 A): 1 out of 12 assignments used, quality = 1.00: HB3 GLU 113 + HA GLU 113 OK 100 100 100 100 2.5-2.8 3.0=100 HB2 LEU 65 - HA ARG 66 far 0 31 0 - 4.1-4.6 HB3 PRO 112 - HA GLU 113 far 0 97 0 - 5.5-5.5 QB ALA 61 - HA GLU 113 far 0 68 0 - 7.1-7.5 HB3 GLU 81 - HA ARG 66 far 0 41 0 - 7.3-9.4 HB3 PRO 112 - HA ARG 66 far 0 52 0 - 7.5-8.2 HG LEU 118 - HA GLU 113 far 0 92 0 - 7.6-7.9 HB2 LEU 65 - HA GLU 113 far 0 65 0 - 8.0-9.0 QB ALA 61 - HA ARG 66 far 0 32 0 - 8.0-8.8 HB2 LEU 93 - HA GLU 113 far 0 97 0 - 8.7-10.7 HB3 GLU 81 - HA GLU 113 far 0 83 0 - 8.8-11.5 QB ARG 46 - HA ARG 66 far 0 57 0 - 9.5-10.8 Violated in 0 structures by 0.00 A. Peak 3855 from c13no.peaks (1.92, 2.02, 29.02 ppm; 2.42 A): 2 out of 14 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 ARG 103 - QB GLU 99 far 0 58 0 - 5.6-7.6 HB3 PRO 112 - HB2 GLU 113 far 0 97 0 - 5.9-6.2 HB3 GLU 81 - HB2 GLU 113 far 0 83 0 - 6.8-9.5 HG LEU 122 - QB GLU 99 far 0 49 0 - 7.5-8.7 HB3 GLU 113 - HB2 GLU 81 far 0 67 0 - 8.0-10.6 HB3 GLU 125 - QB GLU 99 far 0 48 0 - 8.2-14.6 HB3 PRO 112 - HB2 GLU 81 far 0 61 0 - 8.7-10.7 HG LEU 118 - HB2 GLU 113 far 0 92 0 - 8.8-9.4 QB ALA 61 - HB2 GLU 113 far 0 68 0 - 9.5-9.9 HB2 LEU 65 - HB2 GLU 113 far 0 65 0 - 9.7-10.7 HB2 LEU 65 - HB2 GLU 81 far 0 37 0 - 9.8-12.1 HB2 LEU 93 - HB2 GLU 113 far 0 97 0 - 9.9-12.0 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 2.9-3.2 473=99, 3867/2.5=59, 553/3857=56, 2.3/477=53...(9) 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 = 1.00: H SER 111 + QB GLU 114 OK 100 100 100 100 2.5-2.8 1260=73, 1259/2.5=49, 566/1282=45, 563/3.4=37...(13) H GLN 107 - QB GLU 114 far 0 98 0 - 8.1-8.5 Violated in 0 structures by 0.00 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 2.2-2.4 3.4=100 H LEU 118 - QB GLU 114 far 0 100 0 - 4.6-5.1 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 3 assignments used, quality = 1.00: H ALA 115 + QB GLU 114 OK 100 100 100 100 2.3-2.5 1282=98, 534/1277=62, 566/3857=43, 3870/2.5=40...(17) H GLY 121 - QB GLU 114 far 0 83 0 - 8.7-9.3 H VAL 104 - QB GLU 114 far 0 83 0 - 9.2-9.8 Violated in 0 structures by 0.00 A. Peak 3860 from c13no.peaks (8.51, 2.11, 30.97 ppm; 5.10 A): 1 out of 3 assignments used, quality = 1.00: H ALA 116 + QB GLU 114 OK 100 100 100 100 4.3-4.5 565/1282=92, 3874/2.5=87, 533/1292=67, 982/5.0=66...(12) H LEU 89 - QB GLU 114 far 0 100 0 - 8.6-9.1 H GLN 59 - QB GLU 114 far 0 92 0 - 10.0-10.5 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): 2 out of 2 assignments used, quality = 0.96: H GLY 110 + QB GLU 114 OK 94 95 100 99 4.2-4.4 537/3857=70, 3.6/473=64, 1252/2.5=43, 3.9/477=41...(9) H GLU 113 + QB GLU 114 OK 35 100 35 100 4.4-4.6 535/1277=72, 3866/2.5=55, 564/1282=54, 3875/2.5=43...(19) Violated in 0 structures by 0.00 A. Peak 3862 from c13no.peaks (4.46, 2.27, 37.01 ppm; 5.50 A increased from 4.82 A): 1 out of 2 assignments used, quality = 0.97: HA PRO 109 + HG3 GLU 114 OK 97 100 98 100 5.5-5.6 473/2.5=98, 3867/1.8=96, 553/3863=64, 573/3865=52 HA PRO 126 - QG GLU 54 far 2 64 3 - 5.0-14.6 Violated in 18 structures by 0.06 A. Peak 3863 from c13no.peaks (7.45, 2.27, 37.01 ppm; 5.06 A increased from 4.49 A): 1 out of 1 assignment used, quality = 1.00: H SER 111 + HG3 GLU 114 OK 100 100 100 100 4.1-4.9 1259/1.8=96, 3857/2.5=96, 563/3864=67, 566/3865=59...(7) Violated in 0 structures by 0.00 A. Peak 3864 from c13no.peaks (7.83, 2.26, 37.01 ppm; 3.81 A): 1 out of 4 assignments used, quality = 0.99: H GLU 114 + HG3 GLU 114 OK 99 99 100 100 2.0-2.8 1277/2.5=82, 1276/1.8=79, 3.0/502=68, 4.8=49...(13) H ARG 123 - QG GLU 54 far 0 60 0 - 6.0-7.2 H LEU 118 - HG3 GLU 114 far 0 99 0 - 6.7-7.3 H LEU 118 - QG GLU 54 far 0 100 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 3865 from c13no.peaks (7.95, 2.26, 37.01 ppm; 4.83 A increased from 4.29 A): 1 out of 4 assignments used, quality = 0.99: H ALA 115 + HG3 GLU 114 OK 99 99 100 100 4.0-4.6 1282/2.5=97, 534/3864=84, 3.6/502=83, 5.2=82...(12) H GLY 128 - QG GLU 54 far 0 99 0 - 6.2-18.0 H GLY 121 - QG GLU 54 far 0 83 0 - 7.8-8.6 H VAL 104 - QG GLU 54 far 0 83 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 3866 from c13no.peaks (8.93, 2.26, 37.01 ppm; 4.99 A increased from 4.70 A): 1 out of 2 assignments used, quality = 0.99: H GLU 113 + HG3 GLU 114 OK 99 99 100 100 3.8-4.9 536/3864=80, 3875/502=53, 564/3865=52, 3871/1.8=35...(14) H GLY 110 - HG3 GLU 114 far 0 93 0 - 6.5-7.0 Violated in 1 structures by 0.00 A. Peak 3867 from c13no.peaks (4.46, 2.39, 37.01 ppm; 4.66 A): 1 out of 1 assignment used, quality = 0.99: HA PRO 109 + HG2 GLU 114 OK 99 100 100 100 4.0-4.3 473/2.5=88, 3862/1.8=58, 553/1259=57, 3.6/1252=44...(6) Violated in 0 structures by 0.00 A. Peak 3868 from c13no.peaks (7.45, 2.39, 37.01 ppm; 4.59 A): 1 out of 1 assignment used, quality = 1.00: H SER 111 + HG2 GLU 114 OK 100 100 100 100 3.4-3.9 1259=100, 3857/2.5=88, 3863/1.8=67, 563/3869=55...(9) Violated in 0 structures by 0.00 A. Peak 3869 from c13no.peaks (7.84, 2.39, 37.01 ppm; 3.73 A increased from 3.51 A): 1 out of 2 assignments used, quality = 0.94: H GLU 114 + HG2 GLU 114 OK 94 95 100 100 3.5-3.6 1277/2.5=75, 1276=74, 3864/1.8=68, 3.0/504=57...(13) H LEU 118 - HG2 GLU 114 far 0 98 0 - 7.1-7.8 Violated in 0 structures by 0.00 A. Peak 3870 from c13no.peaks (7.95, 2.39, 37.01 ppm; 4.76 A increased from 4.23 A): 1 out of 1 assignment used, quality = 1.00: H ALA 115 + HG2 GLU 114 OK 100 100 100 100 4.5-4.8 1282/2.5=96, 1281=86, 534/3869=81, 3865/1.8=78...(13) Violated in 4 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 = 0.85: H GLU 113 + HG2 GLU 114 OK 66 95 70 100 5.4-5.7 3866/1.8=86, 536/3869=82, 3875/504=63, 564/3870=60...(14) H GLY 110 + HG2 GLU 114 OK 55 76 73 100 5.5-5.7 3.6/3867=76, 1252=72, 537/1259=72, 3861/2.5=63...(7) 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 2 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 - 4.3-4.8 Violated in 0 structures by 0.00 A. Peak 3873 from c13no.peaks (7.94, 4.09, 59.29 ppm; 3.94 A): 1 out of 2 assignments used, quality = 0.97: H ALA 115 + HA GLU 114 OK 97 97 100 100 3.6-3.6 3.6=100 H GLY 121 - HA GLU 114 far 0 60 0 - 8.4-8.9 Violated in 0 structures by 0.00 A. Peak 3874 from c13no.peaks (8.51, 4.09, 59.29 ppm; 4.28 A increased from 3.61 A): 1 out of 3 assignments used, quality = 1.00: H ALA 116 + HA GLU 114 OK 100 100 100 100 3.9-4.1 565/3.6=71, 3860/2.5=51, 533/577=51, 982/5.0=48...(13) H GLN 59 - HA TYR 52 far 0 58 0 - 8.3-8.7 H GLN 59 - HA GLU 114 far 0 92 0 - 9.4-9.9 Violated in 0 structures by 0.00 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 = 0.95: H GLU 113 + HA GLU 114 OK 95 95 100 100 5.1-5.3 536/3.0=92, 564/3.6=73, 3866/502=70, 6.4=63...(13) H GLY 110 - HA GLU 114 far 0 76 0 - 7.3-7.5 Violated in 0 structures by 0.00 A. Peak 3876 from c13no.peaks (0.90, 2.27, 37.01 ppm; 4.28 A increased from 3.60 A): 1 out of 10 assignments used, quality = 0.42: QD1 ILE 100 + QG GLU 54 OK 42 66 100 63 3.4-4.1 3485/231=43, 3486/243=25, 2729/4028=13 QG2 ILE 100 - QG GLU 54 far 0 98 0 - 4.8-5.2 QD2 LEU 118 - HG3 GLU 114 far 0 98 0 - 4.8-5.4 HB3 LEU 96 - QG GLU 54 far 0 92 0 - 6.6-7.3 QD1 LEU 118 - HG3 GLU 114 far 0 68 0 - 7.1-7.4 QG1 VAL 88 - HG3 GLU 114 far 0 100 0 - 7.5-8.7 QD1 LEU 93 - HG3 GLU 114 far 0 60 0 - 7.7-8.6 QD1 LEU 118 - QG GLU 54 far 0 66 0 - 8.2-8.9 QD2 LEU 86 - HG3 GLU 114 far 0 90 0 - 8.5-10.8 QD2 LEU 118 - QG GLU 54 far 0 97 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 3877 from c13no.peaks (2.39, 2.27, 37.01 ppm; 2.49 A): 1 out of 4 assignments used, quality = 1.00: HG2 GLU 114 + HG3 GLU 114 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PRO 58 - QG GLU 54 far 0 99 0 - 6.9-7.3 HG2 GLN 101 - QG GLU 54 far 0 81 0 - 8.9-10.3 HG2 GLU 85 - HG3 GLU 114 far 0 100 0 - 9.6-11.0 Violated in 0 structures by 0.00 A. Peak 3878 from c13no.peaks (2.27, 2.39, 37.01 ppm; 2.40 A): 1 out of 4 assignments used, quality = 1.00: HG3 GLU 114 + HG2 GLU 114 OK 100 100 100 100 1.8-1.8 1.8=100 QB GLN 107 - HG2 GLU 114 far 0 63 0 - 7.3-8.3 HG3 GLU 85 - HG2 GLU 114 far 0 96 0 - 8.9-10.0 HB2 LEU 89 - HG2 GLU 114 far 0 100 0 - 9.1-10.1 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 - 4.6-5.3 QD1 LEU 118 + HG2 GLU 114 far 0 68 0 - 6.8-7.2 QD1 LEU 93 + HG2 GLU 114 far 0 60 0 - 7.1-8.1 QG1 VAL 88 + HG2 GLU 114 far 0 100 0 - 8.6-9.3 QD2 LEU 86 + HG2 GLU 114 far 0 90 0 - 8.8-10.5 Violated in 20 structures by 1.01 A. Peak 3880 from c13no.peaks (0.90, 2.11, 30.97 ppm; 4.25 A): 1 out of 7 assignments used, quality = 0.97: QD2 LEU 118 + QB GLU 114 OK 97 98 100 99 2.5-3.1 1286/1282=61, 3882/2.5=50, 3689/477=50, 1278/3.4=39...(9) QD1 LEU 118 - QB GLU 114 far 0 68 0 - 4.4-4.8 QD1 LEU 93 - QB GLU 114 far 0 60 0 - 5.1-6.0 QG1 VAL 88 - QB GLU 114 far 0 100 0 - 7.2-7.6 QG2 ILE 100 - QB GLU 114 far 0 99 0 - 8.0-8.6 QD2 LEU 86 - QB GLU 114 far 0 90 0 - 8.4-9.8 QD1 ILE 100 - QB GLU 114 far 0 68 0 - 9.3-10.2 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 3 assignments used, quality = 0.00: QG1 VAL 119 + HA GLU 114 far 0 98 0 - 6.3-7.2 QG1 VAL 119 + HA TYR 52 far 0 65 0 - 6.7-7.6 QG2 VAL 88 + HA TYR 52 far 0 65 0 - 9.5-10.2 Violated in 20 structures by 2.18 A. Peak 3882 from c13no.peaks (0.89, 4.09, 59.29 ppm; 4.03 A): 1 out of 10 assignments used, quality = 0.56: QD2 LEU 118 + HA GLU 114 OK 56 63 100 89 3.5-3.8 3880/2.5=43, 1286/3.6=38, 1278/3.0=35, 1297/577=30...(6) QQG VAL 104 - HA GLU 114 far 0 92 0 - 6.5-6.9 QD1 ILE 100 - HA TYR 52 far 0 66 0 - 7.1-8.8 QG2 ILE 100 - HA TYR 52 far 0 60 0 - 7.3-8.1 QG1 VAL 88 - HA TYR 52 far 0 50 0 - 7.8-9.6 QD1 LEU 122 - HA GLU 114 far 0 87 0 - 8.4-9.2 QG1 VAL 88 - HA GLU 114 far 0 83 0 - 8.4-8.7 QQG VAL 104 - HA TYR 52 far 0 58 0 - 8.8-9.5 QG2 ILE 100 - HA GLU 114 far 0 95 0 - 9.0-9.8 QD1 LEU 122 - HA TYR 52 far 0 53 0 - 10.0-11.1 Violated in 0 structures by 0.00 A. Peak 3883 from c13no.peaks (1.10, 3.92, 55.56 ppm; 3.73 A): 2 out of 3 assignments used, quality = 0.99: QG1 VAL 119 + HA ALA 116 OK 98 98 100 100 1.8-3.3 3959=83, 2.1/1759=58, 174/117=52, 2.1/3960=51...(13) QG1 VAL 119 + HA ALA 115 OK 69 92 95 79 3.6-3.9 3959/5.4=24, 3969/584=23, 6.3/3942=17, 6.6/3895=16...(9) QG2 VAL 88 - HA ALA 116 far 0 98 0 - 9.8-10.2 Violated in 0 structures by 0.00 A. Peak 3884 from c13no.peaks (0.90, 3.92, 55.56 ppm; 3.36 A): 2 out of 14 assignments used, quality = 0.96: QD2 LEU 118 + HA ALA 115 OK 90 92 100 99 1.9-2.0 2.1/3942=55, 2.1/3888=49, 3937=45, 1286/2.9=41...(14) QD1 LEU 118 + HA ALA 115 OK 58 61 100 96 2.0-2.4 3942=56, 2.1/3888=49, 2.1/3937=37, 4.8/586=24...(11) QD1 LEU 93 - HA ALA 115 far 0 53 0 - 4.3-5.3 QD1 LEU 118 - HA ALA 116 far 0 68 0 - 5.0-5.3 QG2 ILE 100 - HA ALA 116 far 0 99 0 - 5.1-6.1 QD2 LEU 118 - HA ALA 116 far 0 98 0 - 5.3-5.5 QG2 ILE 100 - HA ALA 115 far 0 94 0 - 5.4-6.2 QD1 ILE 100 - HA ALA 116 far 0 68 0 - 6.0-7.1 QD1 ILE 100 - HA ALA 115 far 0 61 0 - 6.9-7.9 QD1 LEU 93 - HA ALA 116 far 0 60 0 - 7.2-8.0 QG1 VAL 88 - HA ALA 116 far 0 100 0 - 7.2-8.1 HB3 LEU 96 - HA ALA 116 far 0 93 0 - 7.8-8.8 QG1 VAL 88 - HA ALA 115 far 0 95 0 - 8.3-8.9 HB3 LEU 96 - HA ALA 115 far 0 86 0 - 8.3-9.0 Violated in 0 structures by 0.00 A. Peak 3885 from c13no.peaks (0.50, 3.92, 55.56 ppm; 4.63 A): 1 out of 2 assignments used, quality = 0.92: QD1 LEU 62 + HA ALA 116 OK 92 92 100 100 3.7-4.0 1619/2.1=95, 978/3.0=68, ~1618=63, 2.1/3886=56...(12) QD1 LEU 62 - HA ALA 115 far 0 84 0 - 6.3-6.6 Violated in 0 structures by 0.00 A. Peak 3886 from c13no.peaks (0.30, 3.92, 55.56 ppm; 5.50 A increased from 5.29 A): 1 out of 2 assignments used, quality = 0.60: QD2 LEU 62 + HA ALA 116 OK 60 97 63 100 5.1-5.7 2.1/3885=93, ~1619=88, 1618/2.1=77, 977/3.0=70...(9) QD2 LEU 62 - HA ALA 115 far 0 89 0 - 6.7-7.2 Violated in 11 structures by 0.08 A. Peak 3887 from c13no.peaks (1.76, 3.94, 55.53 ppm; 4.01 A): 1 out of 9 assignments used, quality = 0.98: HG3 PRO 109 + HA ALA 115 OK 98 98 100 100 2.2-4.0 1682/2.1=76, ~1685=55, ~1683=47, 3698/2.9=44...(17) HB2 LEU 62 - HA ALA 116 far 0 94 0 - 6.7-7.3 HG3 PRO 109 - HA ALA 116 far 0 92 0 - 6.8-8.2 HG3 ARG 103 - HA ALA 115 far 0 93 0 - 7.4-11.1 HG LEU 89 - HA ALA 115 far 0 68 0 - 7.4-9.0 HG3 ARG 123 - HA ALA 116 far 0 94 0 - 7.6-10.0 HB2 ARG 108 - HA ALA 115 far 0 99 0 - 8.7-9.2 HG3 ARG 103 - HA ALA 116 far 0 86 0 - 9.2-13.1 HG LEU 89 - HA ALA 116 far 0 61 0 - 9.2-11.1 Violated in 1 structures by 0.00 A. Peak 3888 from c13no.peaks (1.92, 3.94, 55.53 ppm; 3.81 A): 1 out of 16 assignments used, quality = 0.91: HG LEU 118 + HA ALA 115 OK 91 92 100 99 2.2-2.4 2.1/3942=79, 2.1/3937=64, 3912/586=45, 3913/2.9=35...(10) HG LEU 118 - HA ALA 116 far 0 84 0 - 4.5-4.7 QB ALA 61 - HA ALA 116 far 0 61 0 - 5.7-6.1 HB2 LEU 93 - HA ALA 115 far 0 97 0 - 6.1-8.1 HB3 GLU 113 - HA ALA 116 far 0 95 0 - 7.1-7.6 HG LEU 122 - HA ALA 116 far 0 84 0 - 7.5-7.8 HB2 LEU 93 - HA ALA 116 far 0 89 0 - 7.5-9.6 HB3 GLU 113 - HA ALA 115 far 0 100 0 - 7.6-8.0 HB3 ARG 103 - HA ALA 115 far 0 100 0 - 7.7-10.4 HG LEU 122 - HA ALA 115 far 0 92 0 - 7.8-8.5 HB3 PRO 112 - HA ALA 115 far 0 97 0 - 7.8-8.5 HB3 PRO 112 - HA ALA 116 far 0 89 0 - 7.9-8.4 HB3 GLU 125 - HA ALA 116 far 0 82 0 - 8.6-16.5 QB ALA 61 - HA ALA 115 far 0 68 0 - 8.8-9.6 HB3 ARG 103 - HA ALA 116 far 0 95 0 - 9.7-12.1 HB2 LEU 65 - HA ALA 116 far 0 58 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 3889 from c13no.peaks (2.09, 3.94, 55.53 ppm; 3.45 A): 2 out of 13 assignments used, quality = 0.92: HB3 PRO 58 + HA ALA 116 OK 81 82 100 99 2.7-3.0 1620/2.1=62, 1.8/2136=46, 170/117=45, ~2132=34...(12) HG2 PRO 109 + HA ALA 115 OK 55 92 60 99 2.2-4.1 1.8/3887=56, ~1682=39, ~1683=34, ~3686=30...(16) QB GLU 114 - HA ALA 115 far 0 76 0 - 3.8-3.8 QB GLN 59 - HA ALA 116 far 0 77 0 - 6.2-6.8 HG2 PRO 109 - HA ALA 116 far 0 84 0 - 6.7-8.4 QB GLU 114 - HA ALA 116 far 0 68 0 - 6.7-6.7 HB3 PRO 58 - HA ALA 115 far 0 90 0 - 7.0-7.6 HB2 PRO 112 - HA ALA 116 far 0 93 0 - 7.1-7.5 HB2 PRO 112 - HA ALA 115 far 0 99 0 - 7.7-8.3 QB GLN 105 - HA ALA 115 far 0 100 0 - 8.8-9.1 QG PRO 126 - HA ALA 116 far 0 68 0 - 8.9-16.8 HG3 PRO 97 - HA ALA 116 far 0 92 0 - 9.7-10.6 QB GLN 59 - HA ALA 115 far 0 85 0 - 10.0-10.5 Violated in 0 structures by 0.00 A. Peak 3890 from c13no.peaks (2.26, 3.92, 55.56 ppm; 4.07 A increased from 3.62 A): 2 out of 9 assignments used, quality = 1.00: HG2 PRO 58 + HA ALA 116 OK 100 100 100 100 3.1-3.9 2.3/2136=63, 1621/2.1=57, ~1620=49, ~2138=47...(11) HB VAL 119 + HA ALA 116 OK 42 98 43 100 2.4-4.4 3960=74, 2.1/3959=69, 2.1/1759=68, 3968/624=44...(10) HB VAL 119 - HA ALA 115 far 0 92 0 - 4.9-6.7 HG3 GLU 114 - HA ALA 115 far 0 92 0 - 6.3-6.5 HG2 PRO 58 - HA ALA 115 far 0 95 0 - 7.4-8.1 QG GLU 54 - HA ALA 116 far 0 100 0 - 7.4-8.1 HG3 GLU 114 - HA ALA 116 far 0 98 0 - 8.5-8.6 HG2 PRO 97 - HA ALA 116 far 0 76 0 - 9.5-10.5 HB2 LEU 89 - HA ALA 115 far 0 94 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 3892 from c13no.peaks (6.90, 3.92, 55.56 ppm; 3.80 A): 2 out of 8 assignments used, quality = 0.97: HZ PHE 92 + HA ALA 116 OK 96 96 100 100 2.0-2.7 117=93, 176/2.1=66, 3972/3959=44, 168/2136=40...(17) HE22 GLN 59 + HA ALA 116 OK 34 97 35 99 3.7-4.5 856/2.1=67, ~850=47, ~1658=42, 857/3885=28...(14) QD PHE 92 - HA ALA 116 far 0 93 0 - 4.3-5.0 QD PHE 92 - HA ALA 115 far 0 86 0 - 4.9-5.6 HZ PHE 92 - HA ALA 115 far 0 88 0 - 5.5-6.4 HE22 GLN 107 - HA ALA 115 far 0 95 0 - 6.4-7.7 HE22 GLN 59 - HA ALA 115 far 0 91 0 - 6.8-8.0 HE22 GLN 107 - HA ALA 116 far 0 100 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 3893 from c13no.peaks (7.03, 3.92, 55.56 ppm; 4.21 A): 2 out of 3 assignments used, quality = 0.91: QE PHE 92 + HA ALA 116 OK 83 83 100 100 2.3-3.4 2.2/117=84, 1657/2.1=71, ~176=50, 163/3959=44...(17) QE PHE 92 + HA ALA 115 OK 49 75 68 98 3.7-4.7 180/2.1=58, ~1687=52, ~145=40, 1657/5.0=38...(10) QD PHE 50 - HA ALA 116 far 0 100 0 - 10.0-10.6 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 6 assignments used, quality = 1.00: H ALA 116 + HA ALA 116 OK 100 100 100 100 2.8-2.9 3.0=100 H ALA 116 + HA ALA 115 OK 95 95 100 100 3.5-3.5 3.6=100 H GLN 59 - HA ALA 116 far 0 89 0 - 4.7-5.4 H GLN 59 - HA ALA 115 far 0 81 0 - 9.4-10.0 H GLN 101 - HA ALA 115 far 0 91 0 - 9.4-10.2 H GLN 101 - HA ALA 116 far 0 97 0 - 9.8-10.8 Violated in 0 structures by 0.00 A. Peak 3895 from c13no.peaks (7.82, 3.94, 55.53 ppm; 3.94 A): 1 out of 6 assignments used, quality = 0.96: H LEU 118 + HA ALA 115 OK 96 97 100 100 3.5-3.7 586=96, 1305/3937=50, 3921/3942=42, 5.0/3888=36...(9) H LEU 118 - HA ALA 116 far 0 89 0 - 4.7-4.9 H GLU 114 - HA ALA 115 far 0 99 0 - 5.2-5.4 H GLU 114 - HA ALA 116 far 0 93 0 - 6.6-6.7 H ARG 123 - HA ALA 116 far 0 79 0 - 8.2-8.8 H ARG 123 - HA ALA 115 far 0 87 0 - 9.4-10.3 Violated in 0 structures by 0.00 A. Peak 3896 from c13no.peaks (7.96, 3.94, 55.53 ppm; 3.57 A): 1 out of 6 assignments used, quality = 0.98: H ALA 115 + HA ALA 115 OK 98 98 100 100 2.8-2.8 2.9=100 H ALA 115 - HA ALA 116 far 0 92 0 - 5.3-5.3 H GLY 121 - HA ALA 116 far 0 91 0 - 6.1-6.5 H VAL 104 - HA ALA 115 far 0 97 0 - 6.6-7.4 H GLY 121 - HA ALA 115 far 0 97 0 - 7.5-7.8 H VAL 104 - HA ALA 116 far 0 91 0 - 9.0-9.8 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 3 assignments used, quality = 0.95: QB ALA 116 + HA ALA 117 OK 95 96 100 100 3.8-3.9 4.3=92, 1294/2.9=78, 856/868=42, ~1693=36...(8) QG2 THR 56 - HA GLU 53 far 2 70 3 - 4.2-4.7 QB ALA 116 - HA GLU 53 far 0 93 0 - 9.7-10.1 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 8 assignments used, quality = 0.98: HB2 GLU 53 + HA GLU 53 OK 98 98 100 100 2.2-2.3 3.0=100 QB ARG 123 - HA ALA 117 far 0 100 0 - 7.3-8.7 HB2 PRO 109 - HA ALA 117 far 0 93 0 - 7.9-8.2 HB3 PRO 126 - HA GLU 53 far 0 98 0 - 7.9-21.8 QB ARG 123 - HA GLU 53 far 0 98 0 - 8.1-9.5 HB3 GLU 60 - HA GLU 53 far 0 60 0 - 8.2-10.3 HB3 PRO 126 - HA ALA 117 far 0 100 0 - 8.2-18.6 HB VAL 104 - HA ALA 117 far 0 97 0 - 9.2-9.8 Violated in 0 structures by 0.00 A. Peak 3899 from c13no.peaks (2.75, 4.24, 55.12 ppm; 3.92 A increased from 3.69 A): 1 out of 1 assignment used, quality = 0.59: HB3 ASP 120 + HA ALA 117 OK 59 60 100 98 3.1-3.8 1.8/3900=78, 1485=54, 4.1/625=41, ~1490=33...(7) Violated in 0 structures by 0.00 A. Peak 3900 from c13no.peaks (2.80, 4.24, 55.12 ppm; 3.79 A increased from 3.57 A): 1 out of 2 assignments used, quality = 1.00: HB2 ASP 120 + HA ALA 117 OK 100 100 100 100 3.2-3.7 1492=91, 1.8/3899=71, 1496/625=44, 1490/2.1=37...(7) QB TYR 52 - HA GLU 53 far 0 79 0 - 4.6-4.8 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 2 assignments used, quality = 0.52: HG2 GLN 64 + QB ALA 63 OK 52 54 100 97 2.8-3.0 2339/3.6=59, 895/2.9=42, 1337/4.9=40, 3.5/917=30...(9) HB3 ASP 120 - QB ALA 117 far 0 78 0 - 4.5-5.1 Violated in 0 structures by 0.00 A. Peak 3902 from c13no.peaks (7.76, 4.24, 55.12 ppm; 3.34 A): 1 out of 3 assignments used, quality = 1.00: H ALA 117 + HA ALA 117 OK 100 100 100 100 2.8-2.9 2.9=100 H ALA 61 - HA GLU 53 far 0 67 0 - 7.7-8.3 H ALA 61 - HA ALA 117 far 0 71 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 3903 from c13no.peaks (7.87, 4.24, 55.12 ppm; 3.90 A): 0 out of 0 assignments used, quality = 0.00: Peak 3904 from c13no.peaks (7.87, 1.52, 18.31 ppm; 2.96 A): 0 out of 2 assignments used, quality = 0.00: HE21 GLN 71 + QB ALA 63 far 0 61 0 - 8.2-10.2 H GLU 85 + QB ALA 63 far 0 64 0 - 9.2-10.7 Violated in 20 structures by 5.53 A. Peak 3905 from c13no.peaks (8.40, 4.23, 55.13 ppm; 3.53 A increased from 3.32 A): 1 out of 2 assignments used, quality = 0.87: H ALA 55 + HA GLU 53 OK 87 100 100 87 3.4-3.5 810/3.0=37, 4.7/718=34, 3.6/2182=29, 808/5.5=24...(7) H ASP 120 - HA ALA 117 far 2 96 3 - 3.6-3.8 Violated in 1 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): 1 out of 4 assignments used, quality = 0.87: H GLY 121 + HB2 LEU 118 OK 87 87 100 100 5.4-5.6 1857/3.0=92, 3909/1.8=90, 1320/5.5=44, 621/6.1=43...(8) H VAL 104 - HB2 LEU 118 far 0 87 0 - 6.4-7.6 H ALA 115 - HB2 LEU 118 far 0 100 0 - 6.6-7.0 H GLY 128 - HB2 LEU 118 far 0 99 0 - 7.4-20.8 Violated in 10 structures by 0.02 A. Peak 3908 from c13no.peaks (7.86, 1.47, 43.00 ppm; 4.01 A): 0 out of 4 assignments used, quality = 0.00: Violated in 20 structures by 2.93 A. Peak 3909 from c13no.peaks (7.95, 1.47, 43.00 ppm; 5.03 A increased from 4.73 A): 1 out of 5 assignments used, quality = 0.35: H GLY 121 + HB3 LEU 118 OK 35 87 40 99 5.0-5.3 1857/3.0=84, 3907/1.8=69, 1320/5.5=37, 621/6.1=35...(9) H VAL 104 - HB3 LEU 118 far 2 87 3 - 5.1-6.2 H ALA 115 - HB3 LEU 118 far 0 100 0 - 7.1-7.4 H GLY 128 - HB3 LEU 118 far 0 99 0 - 8.0-20.3 Violated in 13 structures by 0.11 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 - 7.7-8.2 HA LEU 122 + HG LEU 118 far 0 95 0 - 8.0-8.7 HB2 SER 111 + HG LEU 118 far 0 96 0 - 8.5-9.9 HA ARG 123 + HG LEU 118 far 0 60 0 - 9.6-10.6 HA2 GLY 110 + HG LEU 118 far 0 89 0 - 9.8-10.2 Violated in 20 structures by 2.56 A. Peak 3911 from c13no.peaks (7.66, 1.93, 26.98 ppm; 3.89 A): 0 out of 1 assignment used, quality = 0.00: H LEU 122 + HG LEU 118 far 0 96 0 - 5.9-6.2 Violated in 20 structures by 2.18 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 1.8-1.9 1305/2.1=74, 3921/2.1=67, 1303/3.0=60, 2.9/528=56...(14) H GLU 114 - HG LEU 118 far 0 97 0 - 6.6-6.9 Violated in 0 structures by 0.00 A. Peak 3913 from c13no.peaks (7.96, 1.93, 26.98 ppm; 5.05 A increased from 4.49 A): 1 out of 3 assignments used, quality = 0.99: H ALA 115 + HG LEU 118 OK 99 99 100 100 4.5-4.8 3917/2.1=94, 2.9/3888=81, 565/974=69, ~3942=63...(8) H GLY 121 - HG LEU 118 far 0 97 0 - 5.4-5.6 H VAL 104 - HG LEU 118 far 0 97 0 - 6.2-7.1 Violated in 0 structures by 0.00 A. Peak 3914 from c13no.peaks (6.90, 0.91, 23.43 ppm; 5.20 A increased from 4.62 A): 1 out of 4 assignments used, quality = 0.87: HE22 GLN 107 + QD2 LEU 118 OK 87 100 88 100 4.3-5.4 1244/2.1=98, 2.3/3934=95, 1.7/3915=91, 4.0/3933=75...(10) QD PHE 92 - QD2 LEU 118 far 0 87 0 - 6.1-6.7 HE22 GLN 59 - QD2 LEU 118 far 0 93 0 - 6.2-7.3 HZ PHE 92 - QD2 LEU 118 far 0 99 0 - 6.4-7.1 Violated in 4 structures by 0.03 A. Peak 3915 from c13no.peaks (7.48, 0.91, 23.43 ppm; 4.71 A increased from 4.43 A): 1 out of 3 assignments used, quality = 1.00: HE21 GLN 107 + QD2 LEU 118 OK 100 100 100 100 3.0-4.5 2.3/3934=87, ~1244=68, 1.7/3914=68, 4.0/3933=64...(14) H SER 111 - QD2 LEU 118 far 0 65 0 - 5.0-5.4 H GLN 107 - QD2 LEU 118 far 0 85 0 - 5.1-5.5 Violated in 0 structures by 0.00 A. Peak 3916 from c13no.peaks (7.84, 0.91, 23.43 ppm; 3.54 A): 1 out of 2 assignments used, quality = 0.99: H LEU 118 + QD2 LEU 118 OK 99 99 100 100 1.9-2.4 1305=99, 3921/2.1=64, 3912/2.1=64, 1303/3.1=54...(11) H GLU 114 - QD2 LEU 118 far 0 97 0 - 4.9-5.2 Violated in 0 structures by 0.00 A. Peak 3917 from c13no.peaks (7.96, 0.91, 23.43 ppm; 4.06 A): 1 out of 4 assignments used, quality = 0.99: H ALA 115 + QD2 LEU 118 OK 99 99 100 100 3.2-3.6 1286=97, 3704/3689=65, 2.9/3937=65, 1283/3685=55...(16) H GLY 121 - QD2 LEU 118 far 0 97 0 - 5.7-6.0 H VAL 104 - QD2 LEU 118 far 0 97 0 - 6.0-6.6 H GLY 128 - QD2 LEU 118 far 0 92 0 - 8.0-18.4 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 4 assignments used, quality = 1.00: HE22 GLN 107 + QD1 LEU 118 OK 100 100 100 100 2.6-3.8 2.3/3936=91, 4.0/3935=81, 3914/2.1=75, 488/3941=68...(14) QD PHE 92 - QD1 LEU 118 far 0 87 0 - 5.3-6.0 HZ PHE 92 - QD1 LEU 118 far 0 99 0 - 5.3-6.2 HE22 GLN 59 - QD1 LEU 118 far 0 93 0 - 7.1-8.2 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 1.9-3.4 2.3/3936=81, 3915/2.1=73, 4.0/3935=70, 1.7/3919=67...(13) H GLN 107 + QD1 LEU 118 OK 84 85 100 99 4.0-4.5 3.2/3935=82, 4.4/3936=54, ~3933=45, 528/3941=38...(9) H SER 111 - QD1 LEU 118 far 0 65 0 - 6.0-6.4 Violated in 0 structures by 0.00 A. Peak 3921 from c13no.peaks (7.84, 0.93, 26.66 ppm; 3.68 A): 1 out of 2 assignments used, quality = 0.99: H LEU 118 + QD1 LEU 118 OK 99 99 100 100 3.5-3.6 1305/2.1=76, 3912/2.1=69, 531/1313=64, 1303/3.1=58...(12) H GLU 114 - QD1 LEU 118 far 0 97 0 - 6.5-6.8 Violated in 0 structures by 0.00 A. Peak 3922 from c13no.peaks (7.96, 0.93, 26.66 ppm; 4.33 A increased from 4.07 A): 1 out of 4 assignments used, quality = 0.90: H VAL 104 + QD1 LEU 118 OK 90 100 100 91 3.5-4.2 3.0/3941=74, ~3938=38, ~3586=28, 4.0/3930=18 H ALA 115 - QD1 LEU 118 far 5 90 5 - 4.4-4.7 H GLY 121 - QD1 LEU 118 far 0 100 0 - 5.6-6.1 H GLY 128 - QD1 LEU 118 far 0 76 0 - 8.6-18.0 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 1 assignment used, quality = 0.00: H LEU 93 + QD1 LEU 118 far 0 100 0 - 7.3-7.8 Violated in 20 structures by 3.13 A. Peak 3924 from c13no.peaks (4.46, 0.93, 26.66 ppm; 5.15 A increased from 4.12 A): 1 out of 2 assignments used, quality = 0.99: HA PRO 109 + QD1 LEU 118 OK 99 100 100 100 4.6-5.1 ~3689=81, 3.6/3940=73, ~3685=72, 3.6/3670=31...(9) HA PRO 126 - QD1 LEU 118 far 0 83 0 - 8.0-16.5 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 5 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 - 6.1-7.0 HB3 LEU 96 - HG LEU 118 far 0 93 0 - 8.5-9.2 QG1 VAL 88 - HG LEU 118 far 0 65 0 - 9.7-10.3 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 6 assignments used, quality = 1.00: QD2 LEU 118 + HG LEU 118 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 118 + HG LEU 118 OK 90 90 100 100 2.1-2.1 2.1=100 QG2 ILE 100 - HG LEU 118 far 0 90 0 - 4.8-5.7 QD1 LEU 93 - HG LEU 118 far 0 85 0 - 6.1-7.0 HB3 LEU 96 - HG LEU 118 far 0 100 0 - 8.5-9.2 QG1 VAL 88 - HG LEU 118 far 0 98 0 - 9.7-10.3 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 2 assignments used, quality = 1.00: HB3 LEU 118 + HG LEU 118 OK 100 100 100 100 2.7-2.8 3.0=100 QB ALA 102 - HG LEU 118 far 0 81 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 3928 from c13no.peaks (1.47, 0.93, 26.66 ppm; 3.25 A): 1 out of 2 assignments used, quality = 1.00: HB3 LEU 118 + QD1 LEU 118 OK 100 100 100 100 1.9-2.0 3.1=100 QB ALA 102 - QD1 LEU 118 far 0 81 0 - 6.8-7.4 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 HB VAL 104 - QD2 LEU 118 far 0 65 0 - 4.4-5.0 HB3 ARG 103 - QD2 LEU 118 far 0 78 0 - 6.1-8.5 HG LEU 122 - QD2 LEU 118 far 0 100 0 - 6.4-7.0 HB3 GLU 113 - QD2 LEU 118 far 0 83 0 - 6.7-7.2 HB2 LEU 93 - QD2 LEU 118 far 0 99 0 - 7.0-8.7 HB3 GLN 101 - QD2 LEU 118 far 0 96 0 - 9.7-10.3 HB3 GLU 125 - QD2 LEU 118 far 0 100 0 - 9.8-15.9 Violated in 0 structures by 0.00 A. Peak 3930 from c13no.peaks (1.94, 0.93, 26.66 ppm; 2.62 A): 2 out of 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 OK 32 65 100 49 2.0-2.5 3.0/3941=27, 4.0/3922=16, ~3938=11, ~3586=7 HB3 ARG 103 - QD1 LEU 118 far 0 78 0 - 3.9-6.2 HG LEU 122 - QD1 LEU 118 far 0 100 0 - 4.8-5.6 HB2 LEU 93 - QD1 LEU 118 far 0 99 0 - 6.2-7.4 HB3 GLN 101 - QD1 LEU 118 far 0 96 0 - 7.4-7.9 HB3 GLU 113 - QD1 LEU 118 far 0 83 0 - 8.5-9.0 HB3 GLU 125 - QD1 LEU 118 far 0 100 0 - 8.9-15.0 Violated in 0 structures by 0.00 A. Peak 3931 from c13no.peaks (2.12, 0.93, 26.66 ppm; 3.01 A): 2 out of 8 assignments used, quality = 0.99: HB2 LEU 118 + QD1 LEU 118 OK 98 100 100 98 2.7-2.9 3.1=92, 1303/3921=33, 4.6/1313=24, ~530=19...(7) HG2 PRO 109 + QD1 LEU 118 OK 51 92 60 93 2.4-4.4 2.3/3940=31, 3405/2.1=29, ~3689=28, ~3685=24...(14) QB GLU 114 - QD1 LEU 118 far 0 99 0 - 4.4-4.8 QB GLN 105 - QD1 LEU 118 far 0 68 0 - 5.9-6.2 HG3 PRO 97 - QD1 LEU 118 far 0 81 0 - 8.1-9.2 HB2 PRO 112 - QD1 LEU 118 far 0 76 0 - 8.6-9.2 QG GLU 90 - QD1 LEU 118 far 0 85 0 - 9.6-11.0 QB GLN 59 - QD1 LEU 118 far 0 97 0 - 9.6-10.1 Violated in 0 structures by 0.00 A. Peak 3932 from c13no.peaks (2.13, 0.91, 23.43 ppm; 3.31 A): 3 out of 6 assignments used, quality = 1.00: HB2 LEU 118 + QD2 LEU 118 OK 99 99 100 100 2.0-2.2 3.1=100 QB GLU 114 + QD2 LEU 118 OK 86 95 100 91 2.5-3.1 3880=44, 3859/1286=32, 2.5/3882=28, 477/3689=22...(9) HG2 PRO 109 + QD2 LEU 118 OK 48 81 60 99 2.5-4.2 2.3/3689=69, 2.3/3685=53, 3405=40, 2.3/3939=35...(14) HB2 PRO 112 - QD2 LEU 118 far 0 60 0 - 8.1-8.6 QB GLN 59 - QD2 LEU 118 far 0 89 0 - 9.0-9.6 QB GLU 85 - QD2 LEU 118 far 0 100 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 3933 from c13no.peaks (2.30, 0.91, 23.43 ppm; 3.98 A increased from 3.53 A): 1 out of 3 assignments used, quality = 1.00: QB GLN 107 + QD2 LEU 118 OK 100 100 100 100 2.6-3.8 3935/2.1=84, 2.1/3934=72, 3615=55, ~3936=43...(15) HB2 PRO 126 - QD2 LEU 118 far 0 97 0 - 6.7-18.6 QG GLU 125 - QD2 LEU 118 far 0 100 0 - 9.0-14.4 Violated in 0 structures by 0.00 A. Peak 3934 from c13no.peaks (2.44, 0.91, 23.43 ppm; 3.95 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 2.0-3.7 2.1/3933=70, 3936/2.1=66, 2.3/3915=51, ~3935=50...(15) HG2 GLU 113 - QD2 LEU 118 far 0 65 0 - 8.1-8.8 HG3 GLN 59 - QD2 LEU 118 far 0 97 0 - 8.2-9.3 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 = 0.72: QB GLN 107 + QD1 LEU 118 OK 72 100 75 96 2.3-4.3 3933/2.1=52, 2.1/3936=47, ~3934=32, 3615=30...(13) HB2 PRO 126 - QD1 LEU 118 far 0 97 0 - 7.0-17.8 HG2 PRO 97 - QD1 LEU 118 far 0 87 0 - 7.9-8.4 QG GLU 125 - QD1 LEU 118 far 0 100 0 - 8.7-13.8 Violated in 6 structures by 0.26 A. Peak 3936 from c13no.peaks (2.44, 0.93, 26.66 ppm; 4.16 A increased from 3.70 A): 1 out of 3 assignments used, quality = 1.00: QG GLN 107 + QD1 LEU 118 OK 100 100 100 100 2.6-4.0 2.1/3935=89, 3934/2.1=77, 3618=50, 2.3/3919=50...(17) HG3 GLN 59 - QD1 LEU 118 far 0 97 0 - 9.2-9.8 HG2 GLU 113 - QD1 LEU 118 far 0 65 0 - 9.5-10.2 Violated in 0 structures by 0.00 A. Peak 3937 from c13no.peaks (3.95, 0.91, 23.43 ppm; 3.83 A): 1 out of 9 assignments used, quality = 0.93: HA ALA 115 + QD2 LEU 118 OK 93 93 100 100 1.9-2.0 3942/2.1=80, 3888/2.1=65, 2.9/3917=54, 586/1305=53...(14) HA ALA 116 - QD2 LEU 118 far 0 68 0 - 5.3-5.5 QA GLY 121 - QD2 LEU 118 far 0 68 0 - 6.0-6.4 HA PRO 112 - QD2 LEU 118 far 0 60 0 - 6.3-7.0 HA GLN 105 - QD2 LEU 118 far 0 76 0 - 6.5-7.3 QA GLY 106 - QD2 LEU 118 far 0 100 0 - 6.7-7.2 QA GLY 127 - QD2 LEU 118 far 0 89 0 - 7.5-16.6 HA LEU 89 - QD2 LEU 118 far 0 92 0 - 8.1-8.7 HA GLN 59 - QD2 LEU 118 far 0 100 0 - 8.9-9.4 Violated in 0 structures by 0.00 A. Peak 3938 from c13no.peaks (3.81, 0.91, 23.43 ppm; 4.46 A increased from 3.96 A): 1 out of 7 assignments used, quality = 0.86: HA VAL 104 + QD2 LEU 118 OK 86 89 100 97 3.9-4.5 3586/3.1=51, 3941/2.1=49, 3588/3934=45, ~3922=42...(7) HA GLU 113 - QD2 LEU 118 far 0 90 0 - 6.6-6.8 HA3 GLY 110 - QD2 LEU 118 far 0 100 0 - 6.7-7.3 QA GLY 128 - QD2 LEU 118 far 0 73 0 - 6.8-18.1 HD3 PRO 112 - QD2 LEU 118 far 0 99 0 - 8.2-8.7 HD3 PRO 58 - QD2 LEU 118 far 0 100 0 - 9.4-9.7 HD2 PRO 126 - QD2 LEU 118 far 0 99 0 - 9.4-15.8 Violated in 1 structures by 0.00 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 = 0.74: HD2 PRO 109 + QD2 LEU 118 OK 74 76 98 100 3.4-4.7 3.0/3689=89, 3940/2.1=80, 3.0/3685=79, 2.3/3405=58...(15) Violated in 2 structures by 0.01 A. Peak 3940 from c13no.peaks (3.64, 0.93, 26.66 ppm; 4.35 A increased from 3.66 A): 1 out of 1 assignment used, quality = 0.76: HD2 PRO 109 + QD1 LEU 118 OK 76 76 100 100 2.7-4.2 3939/2.1=67, ~3689=51, ~3685=45, 3.6/3924=44...(15) 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 7 assignments used, quality = 0.92: HA VAL 104 + QD1 LEU 118 OK 92 99 100 93 1.9-2.4 3.0/3922=46, 3586/3.1=38, 3588/3936=32, 3938/2.1=28...(8) HA3 GLY 110 - QD1 LEU 118 far 0 63 0 - 7.6-8.0 HA GLU 113 - QD1 LEU 118 far 0 99 0 - 7.7-8.0 HD2 PRO 97 - QD1 LEU 118 far 0 65 0 - 8.6-9.0 HD3 PRO 58 - QD1 LEU 118 far 0 73 0 - 8.9-9.5 HD3 PRO 112 - QD1 LEU 118 far 0 92 0 - 9.0-9.4 HA2 GLY 94 - QD1 LEU 118 far 0 100 0 - 9.2-9.9 Violated in 0 structures by 0.00 A. Peak 3942 from c13no.peaks (3.94, 0.93, 26.66 ppm; 3.33 A): 1 out of 7 assignments used, quality = 0.95: HA ALA 115 + QD1 LEU 118 OK 95 99 100 96 2.0-2.4 3937/2.1=53, 3888/2.1=53, 586/3921=37, ~3917=23...(11) HA ALA 116 - QD1 LEU 118 far 0 83 0 - 5.0-5.3 HA GLN 105 - QD1 LEU 118 far 0 60 0 - 5.4-5.8 QA GLY 106 - QD1 LEU 118 far 0 99 0 - 5.7-6.1 QA GLY 127 - QD1 LEU 118 far 0 76 0 - 7.7-15.1 HA LEU 89 - QD1 LEU 118 far 0 98 0 - 8.1-8.7 HA GLN 59 - QD1 LEU 118 far 0 97 0 - 9.4-9.9 Violated in 0 structures by 0.00 A. Peak 3943 from c13no.peaks (3.49, 1.93, 26.98 ppm; 4.70 A increased from 4.42 A): 1 out of 1 assignment used, quality = 0.98: HA VAL 119 + HG LEU 118 OK 98 100 100 98 4.4-4.6 ~1313=56, 5.3/528=49, ~1311=42, ~1310=38...(8) Violated in 1 structures by 0.00 A. Peak 3944 from c13no.peaks (1.90, 3.49, 67.15 ppm; 3.95 A): 0 out of 5 assignments used, quality = 0.00: HB3 ARG 103 + HA VAL 119 far 0 85 0 - 5.0-7.2 HG LEU 96 + HA VAL 119 far 0 76 0 - 5.6-7.6 HB2 ARG 124 + HA VAL 119 far 0 100 0 - 7.7-11.3 QB ALA 61 + HA VAL 119 far 0 100 0 - 8.9-9.4 HB3 PRO 109 + HA VAL 119 far 0 97 0 - 9.6-10.0 Violated in 20 structures by 1.52 A. Peak 3945 from c13no.peaks (1.58, 3.49, 67.15 ppm; 5.19 A increased from 4.61 A): 1 out of 2 assignments used, quality = 0.99: HB3 LEU 122 + HA VAL 119 OK 99 99 100 100 4.8-5.2 1879=97, 1.8/1882=94, 3.1/4006=93, 3.0/4002=85...(7) HG12 ILE 100 - HA VAL 119 far 5 100 5 - 4.5-5.8 Violated in 2 structures by 0.01 A. Peak 3946 from c13no.peaks (0.90, 3.49, 67.15 ppm; 3.18 A): 3 out of 7 assignments used, quality = 0.94: QG2 ILE 100 + HA VAL 119 OK 73 100 90 81 2.6-3.3 1610/3.2=48, 3.0/2730=28, 1609/3947=25, 3465/3948=20...(6) QD1 LEU 122 + HA VAL 119 OK 58 63 100 93 1.8-2.2 4006=51, 2.1/4002=41, 3.1/1882=30, 1329/616=29...(8) QD1 ILE 100 + HA VAL 119 OK 47 89 85 62 2.3-3.4 2730=30, 3472/3948=17, ~3953=17, ~1610=13 QD2 LEU 122 - HA VAL 119 poor 17 60 28 - 2.8-3.6 QQG VAL 104 - HA VAL 119 far 0 71 0 - 5.0-5.4 QD2 LEU 118 - HA VAL 119 far 0 87 0 - 5.6-5.7 HB3 LEU 96 - HA VAL 119 far 0 76 0 - 7.0-7.5 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 4.3-4.9 3319/3958=89, 1754/3.2=79, 2.1/3948=66, 1314/3.0=60...(11) 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 4.5-4.9 1744/3958=95, 1753/3.2=90, 2.1/3947=87, 3472/2730=71...(11) Violated in 1 structures by 0.00 A. Peak 3949 from c13no.peaks (-0.07, 1.09, 24.72 ppm; 3.29 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 96 + QG1 VAL 119 OK 100 100 100 100 2.1-2.5 1744=92, 2.1/3951=67, 1753/2.1=55, 2.1/3952=42...(15) 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 1 assignment used, quality = 0.00: QD2 LEU 62 + QG1 VAL 119 far 0 100 0 - 6.0-6.9 Violated in 20 structures by 2.35 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 1.9-2.3 3319=87, 2.1/3949=62, 2.1/3952=39, 165/163=35...(14) Violated in 1 structures by 0.00 A. Peak 3952 from c13no.peaks (1.85, 1.09, 24.72 ppm; 4.28 A increased from 3.43 A): 1 out of 4 assignments used, quality = 0.83: HG LEU 96 + QG1 VAL 119 OK 83 85 98 100 2.9-4.1 2.1/3951=93, 2.1/3949=92, ~1753=54, ~1754=51...(7) HG2 ARG 103 - QG1 VAL 119 far 0 78 0 - 4.8-6.7 HB2 LEU 122 - QG1 VAL 119 far 0 99 0 - 5.2-5.7 HG2 GLN 91 - QG1 VAL 119 far 0 89 0 - 9.7-11.9 Violated in 1 structures by 0.02 A. Peak 3953 from c13no.peaks (1.58, 1.09, 24.72 ppm; 4.63 A increased from 3.90 A): 1 out of 3 assignments used, quality = 0.95: HG12 ILE 100 + QG1 VAL 119 OK 95 100 98 97 4.2-4.5 3468/3951=57, 3469/3949=55, 3.2/1610=55, ~2730=42...(7) HB3 LEU 122 - QG1 VAL 119 far 0 99 0 - 6.0-6.4 QB ALA 63 - QG1 VAL 119 far 0 63 0 - 9.1-10.7 Violated in 3 structures by 0.02 A. Peak 3955 from c13no.peaks (1.95, 0.98, 21.81 ppm; 3.83 A): 3 out of 10 assignments used, quality = 0.70: HG LEU 118 + QG2 VAL 119 OK 39 87 58 78 3.4-5.4 3943/3.2=36, 5.3/3979=30, 888/6.1=20, 3912/6.6=16...(7) HG LEU 122 + QG2 VAL 119 OK 35 87 43 94 3.6-4.9 4002/3.2=43, ~4006=32, 3988/3978=26, ~1882=21...(13) QB ARG 123 + QG2 VAL 119 OK 25 81 38 83 3.2-5.2 2.2/4025=67, 4031/1761=22, 5.9/3978=20, ~4028=13 HB VAL 104 - QG2 VAL 119 far 0 95 0 - 5.3-5.8 HB3 GLU 125 - QG2 VAL 119 far 0 89 0 - 5.7-12.2 HB3 PRO 126 - QG2 VAL 119 far 0 60 0 - 5.8-14.5 HB2 LEU 93 - QG2 VAL 119 far 0 78 0 - 7.0-8.8 HB2 GLU 53 - QG2 VAL 119 far 0 81 0 - 8.3-9.8 HB3 GLN 101 - QG2 VAL 119 far 0 100 0 - 8.3-9.8 HB2 LEU 65 - QG2 VAL 119 far 0 99 0 - 9.4-10.8 Violated in 0 structures by 0.00 A. Peak 3956 from c13no.peaks (1.85, 0.98, 21.81 ppm; 3.82 A): 0 out of 3 assignments used, quality = 0.00: HG LEU 96 + QG2 VAL 119 far 2 85 3 - 3.9-5.4 HB2 LEU 122 + QG2 VAL 119 far 0 99 0 - 5.6-6.5 HG2 ARG 103 + QG2 VAL 119 far 0 78 0 - 5.9-8.4 Violated in 19 structures by 0.89 A. Peak 3957 from c13no.peaks (2.79, 0.98, 21.81 ppm; 4.80 A): 2 out of 2 assignments used, quality = 0.91: HB2 ASP 120 + QG2 VAL 119 OK 89 89 100 100 2.8-3.9 1491=84, 804/806=81, 3.0/1761=78, 1.8/1488=73...(10) QB TYR 52 + QG2 VAL 119 OK 24 100 25 98 4.3-5.6 2.1/250=76, 3.9/238=72, 1749/1753=66 Violated in 0 structures by 0.00 A. Peak 3958 from c13no.peaks (3.49, 1.09, 24.72 ppm; 3.12 A): 1 out of 1 assignment used, quality = 0.99: HA VAL 119 + QG1 VAL 119 OK 99 100 100 100 2.1-2.4 3.2=93, 3.0/3969=51, 3.6/807=29, 3947/3319=22...(13) Violated in 1 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 1.8-3.3 1759/2.1=58, 3883=51, 3960/2.1=48, 117/174=43...(13) HA ALA 115 - QG1 VAL 119 poor 15 81 25 76 3.6-3.9 3883=36, 584/1312=16, 5.4/3883=15, 3895/6.6=13...(9) HA LEU 89 - QG1 VAL 119 far 0 83 0 - 7.8-8.4 HD2 PRO 98 - QG1 VAL 119 far 0 87 0 - 8.8-9.2 Violated in 0 structures by 0.00 A. Peak 3960 from c13no.peaks (3.92, 2.27, 32.13 ppm; 4.45 A increased from 3.56 A): 1 out of 3 assignments used, quality = 0.98: HA ALA 116 + HB VAL 119 OK 98 98 100 100 2.4-4.4 1759/2.1=82, 3959/2.1=78, 624/3968=53, 117/3966=46...(10) HA ALA 115 - HB VAL 119 far 0 81 0 - 4.9-6.7 HA LEU 89 - HB VAL 119 far 0 83 0 - 10.0-11.8 Violated in 0 structures by 0.00 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 2 assignments used, quality = 1.00: H LEU 122 + HA VAL 119 OK 100 100 100 100 3.5-3.9 616=99, 1329/4006=81, 1324/4002=76, 592/621=66...(11) HE21 GLN 101 - HA VAL 119 far 0 60 0 - 9.3-10.1 Violated in 0 structures by 0.00 A. Peak 3964 from c13no.peaks (7.90, 3.49, 67.15 ppm; 3.76 A): 1 out of 1 assignment used, quality = 1.00: H VAL 119 + HA VAL 119 OK 100 100 100 100 2.8-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 3965 from c13no.peaks (8.40, 3.49, 67.15 ppm; 4.41 A): 1 out of 1 assignment used, quality = 0.95: H ASP 120 + HA VAL 119 OK 95 95 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 3966 from c13no.peaks (6.90, 2.27, 32.13 ppm; 4.66 A): 1 out of 4 assignments used, quality = 0.99: HZ PHE 92 + HB VAL 119 OK 99 99 100 100 2.7-4.3 174/2.1=95, 181/2.1=91, ~163=64, ~3973=63...(11) HE22 GLN 59 - HB VAL 119 far 0 90 0 - 5.4-7.7 QD PHE 92 - HB VAL 119 far 0 83 0 - 5.6-6.8 HE22 GLN 107 - HB VAL 119 far 0 100 0 - 7.2-8.8 Violated in 0 structures by 0.00 A. Peak 3967 from c13no.peaks (7.90, 2.27, 32.13 ppm; 3.63 A increased from 3.41 A): 1 out of 1 assignment used, quality = 1.00: H VAL 119 + HB VAL 119 OK 100 100 100 100 2.3-3.6 1312/2.1=81, 1309=79, 3979/2.1=61, 599/3968=47...(13) Violated in 0 structures by 0.00 A. Peak 3968 from c13no.peaks (8.40, 2.27, 32.13 ppm; 3.78 A): 1 out of 2 assignments used, quality = 0.92: H ASP 120 + HB VAL 119 OK 92 95 98 99 2.5-3.7 806/2.1=67, 4.5=61, 3970/2.1=59, 599/3967=53...(12) H ALA 55 - HB VAL 119 far 0 100 0 - 8.9-11.1 Violated in 1 structures by 0.01 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 1.8-2.6 1312=96, 3.0/3958=46, 3967/2.1=44, 3979/2.1=39...(17) H GLN 91 - QG1 VAL 119 far 0 99 0 - 9.7-10.1 H GLY 128 - QG1 VAL 119 far 0 60 0 - 9.8-16.3 Violated in 0 structures by 0.00 A. Peak 3970 from c13no.peaks (8.40, 1.09, 24.72 ppm; 4.18 A increased from 3.94 A): 1 out of 2 assignments used, quality = 0.95: H ASP 120 + QG1 VAL 119 OK 95 95 100 100 2.0-4.0 807=94, 3968/2.1=81, 3981/2.1=79, 599/3969=73...(14) H ALA 55 - QG1 VAL 119 far 0 100 0 - 8.9-9.9 Violated in 0 structures by 0.00 A. Peak 3972 from c13no.peaks (6.91, 1.09, 24.72 ppm; 3.55 A): 1 out of 5 assignments used, quality = 0.92: HZ PHE 92 + QG1 VAL 119 OK 92 92 100 100 1.9-3.4 174=92, 2.2/163=66, 181/2.1=57, 3966/2.1=40...(16) QD PHE 92 - QG1 VAL 119 far 0 97 0 - 4.0-4.4 HE22 GLN 59 - QG1 VAL 119 far 0 99 0 - 4.1-6.9 HE22 GLN 107 - QG1 VAL 119 far 0 99 0 - 5.3-6.8 H LEU 96 - QG1 VAL 119 far 0 63 0 - 6.0-6.5 Violated in 0 structures by 0.00 A. Peak 3973 from c13no.peaks (7.05, 1.09, 24.72 ppm; 3.61 A): 1 out of 2 assignments used, quality = 0.99: QE PHE 92 + QG1 VAL 119 OK 99 99 100 100 2.0-2.7 163=99, 2.2/174=69, 165/3951=48, 3977/2.1=45...(18) HD2 HIS 51 - QG1 VAL 119 far 0 85 0 - 8.8-9.9 Violated in 0 structures by 0.00 A. Peak 3974 from c13no.peaks (6.55, 0.98, 21.81 ppm; 4.11 A): 1 out of 1 assignment used, quality = 0.96: QE TYR 52 + QG2 VAL 119 OK 96 96 100 100 2.4-3.5 238=94, 2.2/250=56, 240/1753=56, 3975/2.1=49...(14) Violated in 0 structures by 0.00 A. Peak 3975 from c13no.peaks (6.55, 1.09, 24.72 ppm; 5.13 A): 1 out of 1 assignment used, quality = 0.96: QE TYR 52 + QG1 VAL 119 OK 96 96 100 100 4.0-4.4 238/2.1=95, 240/3949=83, 109/163=78, 115/174=75...(11) Violated in 0 structures by 0.00 A. Peak 3976 from c13no.peaks (6.91, 0.98, 21.81 ppm; 3.97 A): 1 out of 5 assignments used, quality = 0.92: HZ PHE 92 + QG2 VAL 119 OK 92 92 100 100 1.9-3.5 181=89, 3972/2.1=80, 2.2/3977=58, 3966/2.1=52...(17) HE22 GLN 59 - QG2 VAL 119 far 17 99 18 - 4.0-6.2 QD PHE 92 - QG2 VAL 119 far 0 97 0 - 4.4-5.6 H LEU 96 - QG2 VAL 119 far 0 63 0 - 6.9-8.0 HE22 GLN 107 - QG2 VAL 119 far 0 99 0 - 7.2-7.9 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 3 assignments used, quality = 1.00: QE PHE 92 + QG2 VAL 119 OK 100 100 100 100 2.4-4.1 163/2.1=92, 2.2/181=85, 167/1753=61, ~174=61...(19) HD2 HIS 51 - QG2 VAL 119 far 0 97 0 - 8.1-10.1 QD PHE 50 - QG2 VAL 119 far 0 76 0 - 8.6-9.2 Violated in 0 structures by 0.00 A. Peak 3978 from c13no.peaks (7.65, 0.98, 21.81 ppm; 5.33 A increased from 5.02 A): 1 out of 2 assignments used, quality = 1.00: H LEU 122 + QG2 VAL 119 OK 100 100 100 100 4.8-5.2 616/3.2=87, 1328/2.1=74, 594/806=73, 614/1761=56...(13) HE21 GLN 101 - QG2 VAL 119 far 0 60 0 - 7.8-8.6 Violated in 0 structures by 0.00 A. Peak 3979 from c13no.peaks (7.90, 0.98, 21.81 ppm; 3.90 A increased from 3.67 A): 1 out of 1 assignment used, quality = 1.00: H VAL 119 + QG2 VAL 119 OK 100 100 100 100 2.0-3.7 4.0=91, 1312/2.1=89, 3967/2.1=76, 599/806=58...(19) 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 2.0-3.1 806=95, 3968/2.1=72, 3970/2.1=63, 2.9/1761=57...(15) H ALA 55 - QG2 VAL 119 far 0 100 0 - 7.1-8.8 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 2.6-2.7 2.5=100 HE21 GLN 59 - QA GLY 121 far 0 57 0 - 6.1-7.0 HE21 GLN 101 - QA GLY 106 far 0 39 0 - 8.9-10.0 H LEU 122 - QA GLY 106 far 0 70 0 - 10.0-11.1 Violated in 0 structures by 0.00 A. Peak 3983 from c13no.peaks (7.97, 3.98, 46.40 ppm; 3.63 A): 1 out of 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 - 5.5-5.8 H VAL 104 - QA GLY 121 far 0 99 0 - 9.6-10.2 H ALA 115 - QA GLY 121 far 0 71 0 - 9.9-10.4 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 3.2-3.5 3.6=99, 603/3.0=58, 1302/564=44, 1884/3.0=29...(12) Violated in 0 structures by 0.00 A. Peak 3986 from c13no.peaks (7.66, 1.85, 42.42 ppm; 3.62 A): 1 out of 1 assignment used, quality = 0.97: H LEU 122 + HB2 LEU 122 OK 97 97 100 100 2.3-2.5 1326=86, 1327/1.8=71, 1324/3.0=66, 3995/3.1=58...(16) Violated in 0 structures by 0.00 A. Peak 3987 from c13no.peaks (7.64, 1.57, 42.42 ppm; 4.00 A): 1 out of 1 assignment used, quality = 1.00: H LEU 122 + HB3 LEU 122 OK 100 100 100 100 3.5-3.6 1327=98, 1326/1.8=97, 1324/3.0=79, 1329/4013=71...(16) 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 2 assignments used, quality = 1.00: H LEU 122 + HG LEU 122 OK 100 100 100 100 2.2-2.6 1324=99, 1329/2.1=81, 1326/3.0=74, 3991/2.1=62...(16) HE21 GLN 59 - HG LEU 122 far 0 57 0 - 8.4-9.5 Violated in 0 structures by 0.00 A. Peak 3989 from c13no.peaks (7.83, 1.93, 26.66 ppm; 4.20 A): 1 out of 2 assignments used, quality = 0.60: H ARG 123 + HG LEU 122 OK 60 60 100 100 1.9-3.1 593/1324=72, 3992/2.1=72, 3.6/563=60, 1881/3.0=48...(18) H LEU 118 - HG LEU 122 far 0 100 0 - 6.3-6.9 Violated in 0 structures by 0.00 A. Peak 3990 from c13no.peaks (7.93, 1.93, 26.66 ppm; 4.65 A): 0 out of 1 assignment used, quality = 0.00: H GLY 128 + HG LEU 122 far 0 99 0 - 8.9-16.9 Violated in 20 structures by 7.39 A. Peak 3991 from c13no.peaks (7.65, 0.87, 23.10 ppm; 4.13 A increased from 3.89 A): 1 out of 3 assignments used, quality = 1.00: H LEU 122 + QD2 LEU 122 OK 100 100 100 100 3.7-3.9 1324/2.1=95, 1329/2.1=89, 1326/3.1=80, 3.0/565=71...(23) HE21 GLN 59 - QD2 LEU 122 far 0 57 0 - 8.7-9.8 HE21 GLN 101 - QD2 LEU 122 far 0 65 0 - 9.1-9.7 Violated in 0 structures by 0.00 A. Peak 3992 from c13no.peaks (7.83, 0.87, 23.10 ppm; 4.21 A): 1 out of 4 assignments used, quality = 0.60: H ARG 123 + QD2 LEU 122 OK 60 60 100 100 2.6-3.6 2.9/934=78, 3989/2.1=72, 3.6/565=64, 5.0=60...(14) H GLN 82 - QD2 LEU 86 far 0 65 0 - 5.4-7.1 H LEU 118 - QD2 LEU 122 far 0 100 0 - 7.0-7.6 H GLU 114 - QD2 LEU 86 far 0 77 0 - 8.4-10.2 Violated in 0 structures by 0.00 A. Peak 3994 from c13no.peaks (7.36, 0.87, 26.66 ppm; 5.18 A increased from 4.60 A): 1 out of 2 assignments used, quality = 0.98: H ARG 103 + QD1 LEU 122 OK 98 99 100 98 4.2-5.0 4.8/4036=70, 3560/4007=67, 3568/3543=45, 3496/4005=37...(6) H ILE 100 - QD1 LEU 122 far 0 100 0 - 5.3-6.2 Violated in 0 structures by 0.00 A. Peak 3995 from c13no.peaks (7.66, 0.87, 26.66 ppm; 3.37 A): 1 out of 1 assignment used, quality = 0.97: H LEU 122 + QD1 LEU 122 OK 97 97 100 100 3.0-3.2 1329=95, 1324/2.1=75, 1326/4014=65, 3991/2.1=46...(19) 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 - 7.6-16.1 H ALA 115 + QD1 LEU 122 far 0 95 0 - 7.8-8.4 Violated in 20 structures by 3.54 A. Peak 3997 from c13no.peaks (8.54, 0.89, 23.10 ppm; 4.20 A): 0 out of 1 assignment used, quality = 0.00: H SER 79 + QD2 LEU 86 far 0 100 0 - 6.5-8.3 Violated in 20 structures by 3.32 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 - 7.8-8.4 Violated in 0 structures by 0.00 A. Peak 3999 from c13no.peaks (1.85, 1.57, 42.42 ppm; 2.78 A): 1 out of 3 assignments used, quality = 0.99: HB2 LEU 122 + HB3 LEU 122 OK 99 99 100 100 1.8-1.8 1.8=100 HG2 ARG 103 - HB3 LEU 122 far 2 81 3 - 2.6-4.0 HG LEU 96 - HB3 LEU 122 far 0 83 0 - 9.2-12.1 Violated in 0 structures by 0.00 A. Peak 4000 from c13no.peaks (1.94, 1.57, 42.42 ppm; 3.43 A): 1 out of 5 assignments used, quality = 0.98: HG LEU 122 + HB3 LEU 122 OK 98 98 100 100 2.9-3.0 3.0=100 HB3 GLU 125 - HB3 LEU 122 far 2 99 3 - 3.5-12.3 HB3 ARG 103 - HB3 LEU 122 far 0 65 0 - 3.9-5.4 HB VAL 104 - HB3 LEU 122 far 0 78 0 - 7.2-8.4 HG LEU 118 - HB3 LEU 122 far 0 98 0 - 7.6-8.2 Violated in 0 structures by 0.00 A. Peak 4001 from c13no.peaks (1.58, 4.31, 56.18 ppm; 3.14 A): 1 out of 2 assignments used, quality = 0.99: HB3 LEU 122 + HA LEU 122 OK 99 99 100 100 2.3-2.4 3.0=100 HG12 ILE 100 - HA LEU 122 far 0 100 0 - 9.1-9.4 Violated in 0 structures by 0.00 A. Peak 4002 from c13no.peaks (3.49, 1.93, 26.66 ppm; 4.14 A): 1 out of 1 assignment used, quality = 0.99: HA VAL 119 + HG LEU 122 OK 99 100 100 100 2.1-2.6 4006/2.1=87, 616/1324=64, 1882/3.0=55, 3945/3.0=43...(9) 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 4 assignments used, quality = 0.78: QA GLY 121 + HG LEU 122 OK 78 78 100 100 4.6-4.9 3607=99, 2.5/1324=99, 2.5/1318=79, ~1329=69...(19) QA GLY 127 - HG LEU 122 far 0 95 0 - 6.6-13.9 HA ALA 115 - HG LEU 122 far 0 87 0 - 7.8-8.5 QA GLY 106 - HG LEU 122 far 0 100 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 4004 from c13no.peaks (4.19, 1.93, 26.66 ppm; 5.50 A increased from 4.46 A): 1 out of 2 assignments used, quality = 0.98: HA LEU 118 + HG LEU 122 OK 98 100 100 98 4.8-5.3 619/1318=75, 3.0/4017=74, 5.3/4002=61, 6.1/3955=16 HA ARG 103 - HG LEU 122 far 0 96 0 - 7.5-8.1 Violated in 0 structures by 0.00 A. Peak 4005 from c13no.peaks (4.00, 0.87, 26.66 ppm; 3.81 A): 1 out of 4 assignments used, quality = 0.59: HA ILE 100 + QD1 LEU 122 OK 59 96 100 61 2.9-3.8 3549/4036=37, 3548/3555=16, 3455/3543=15, 3496/3994=15 QA GLY 121 - QD1 LEU 122 far 0 78 0 - 4.8-5.0 HA GLN 105 - QD1 LEU 122 far 0 71 0 - 7.5-8.3 HA PRO 112 - QD1 LEU 122 far 0 85 0 - 9.8-10.6 Violated in 4 structures by 0.01 A. Peak 4006 from c13no.peaks (3.49, 0.87, 26.66 ppm; 3.40 A): 1 out of 1 assignment used, quality = 0.92: HA VAL 119 + QD1 LEU 122 OK 92 100 100 92 1.8-2.2 4002/2.1=48, 616/1329=40, 1882/3.1=35, 1879/4013=26...(9) 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 99 100 100 100 2.0-3.5 2.5/4036=78, 3546=65, 4008/2.1=62, 3.3/3543=34...(11) HD3 PRO 97 - QD1 LEU 122 far 0 100 0 - 5.8-6.6 QD ARG 124 - QD1 LEU 122 far 0 87 0 - 6.9-9.9 Violated in 0 structures by 0.00 A. Peak 4008 from c13no.peaks (3.25, 0.87, 23.10 ppm; 4.29 A increased from 3.61 A): 1 out of 4 assignments used, quality = 0.99: QD ARG 103 + QD2 LEU 122 OK 99 100 100 100 3.9-4.2 3546/2.1=94, ~4036=53, 2.5/4012=34, ~3543=26...(9) HD3 PRO 97 - QD2 LEU 122 far 0 97 0 - 6.0-6.4 QD ARG 124 - QD2 LEU 122 far 0 71 0 - 6.1-8.2 HA LEU 73 - QD2 LEU 86 far 0 72 0 - 8.6-10.3 Violated in 0 structures by 0.00 A. Peak 4010 from c13no.peaks (1.58, 0.87, 23.10 ppm; 3.14 A): 1 out of 4 assignments used, quality = 0.99: HB3 LEU 122 + QD2 LEU 122 OK 99 99 100 100 2.0-2.1 3.1=100 HG12 ILE 100 - QD2 LEU 122 far 0 100 0 - 4.0-4.3 QG ARG 66 - QD2 LEU 86 far 0 66 0 - 9.0-11.3 Violated in 0 structures by 0.00 A. Peak 4011 from c13no.peaks (1.94, 0.87, 23.10 ppm; 2.67 A): 1 out of 11 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 far 0 83 0 - 3.3-4.3 HB3 GLU 125 - QD2 LEU 122 far 0 100 0 - 3.9-9.5 HB VAL 104 - QD2 LEU 122 far 0 60 0 - 5.3-6.4 HB3 PRO 112 - QD2 LEU 86 far 0 42 0 - 6.3-7.8 HG LEU 118 - QD2 LEU 122 far 0 100 0 - 6.3-7.0 HB3 GLU 81 - QD2 LEU 86 far 0 78 0 - 6.6-8.4 HB3 GLN 101 - QD2 LEU 122 far 0 93 0 - 8.3-9.0 HB3 GLU 113 - QD2 LEU 86 far 0 62 0 - 9.4-11.6 HB2 LEU 93 - QD2 LEU 86 far 0 76 0 - 9.4-10.7 HB2 LEU 65 - QD2 LEU 86 far 0 73 0 - 9.7-11.4 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 6 assignments used, quality = 0.98: HB2 LEU 122 + QD2 LEU 122 OK 96 96 100 100 3.1-3.1 3.1=100 HG2 ARG 103 + QD2 LEU 122 OK 59 65 100 90 2.3-3.0 ~4036=36, 2.5/4008=36, ~3546=28, ~4007=24...(10) HG LEU 96 - QD2 LEU 122 far 0 93 0 - 5.7-8.4 QB ARG 66 - QD2 LEU 86 far 0 78 0 - 7.4-9.5 HB2 LYS 80 - QD2 LEU 86 far 0 69 0 - 8.6-10.9 HB3 PRO 109 - QD2 LEU 86 far 0 46 0 - 9.4-10.8 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 3 assignments used, quality = 1.00: HB3 LEU 122 + QD1 LEU 122 OK 100 100 100 100 2.6-2.7 3.1=86, 1.8/4014=78, 1327/1329=33, ~565=18...(13) HG12 ILE 100 - QD1 LEU 122 far 0 99 0 - 4.2-5.2 HB2 LEU 96 - QD1 LEU 122 far 0 71 0 - 7.0-7.6 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 4 assignments used, quality = 0.81: HB2 LEU 122 + QD1 LEU 122 OK 81 85 100 96 2.0-2.2 3.1=57, 1.8/4013=52, 1326/1329=32, 570/2.1=19...(15) HG LEU 96 - QD1 LEU 122 far 0 99 0 - 5.2-7.5 HB3 PRO 109 - QD1 LEU 122 far 0 85 0 - 8.2-9.0 QB ALA 61 - QD1 LEU 122 far 0 68 0 - 9.0-9.6 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 32 65 70 70 2.0-3.9 3.0/4036=26, 1.8/3543=18, 3.3/4007=18, 4.0/3994=9...(11) HB VAL 104 - QD1 LEU 122 far 0 78 0 - 3.6-4.4 HG LEU 118 - QD1 LEU 122 far 0 98 0 - 4.0-4.7 HB3 GLU 125 - QD1 LEU 122 far 0 99 0 - 5.5-11.7 HB3 GLN 101 - QD1 LEU 122 far 0 99 0 - 7.7-8.2 HB2 LEU 93 - QD1 LEU 122 far 0 95 0 - 9.0-10.1 Violated in 0 structures by 0.00 A. Peak 4016 from c13no.peaks (1.57, 1.93, 26.66 ppm; 3.52 A): 1 out of 3 assignments used, quality = 1.00: HB3 LEU 122 + HG LEU 122 OK 100 100 100 100 2.9-3.0 3.0=100 HG12 ILE 100 - HG LEU 122 far 0 99 0 - 5.7-6.4 HB2 LEU 96 - HG LEU 122 far 0 71 0 - 9.9-10.3 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 2 assignments used, quality = 0.68: HB3 LEU 118 + HG LEU 122 OK 68 76 100 90 4.4-5.0 3.0/4004=64, 6.1/4002=47, 3909/1318=36, 6.5/3955=13 QB ALA 102 - HG LEU 122 far 0 100 0 - 8.5-9.5 Violated in 0 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 QD1 ILE 100 - HG LEU 122 far 0 97 0 - 2.8-3.5 QQG VAL 104 - HG LEU 122 far 0 100 0 - 6.1-6.7 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 2.0-2.1 3.1=100 QD1 LEU 122 + HB3 LEU 122 OK 99 99 100 100 2.6-2.7 3.1=100 QD1 ILE 100 - HB3 LEU 122 far 0 89 0 - 4.3-4.6 QQG VAL 104 - HB3 LEU 122 far 0 98 0 - 6.7-7.5 Violated in 0 structures by 0.00 A. Peak 4021 from c13no.peaks (0.87, 4.33, 57.00 ppm; 4.38 A): 2 out of 5 assignments used, quality = 1.00: QD2 LEU 122 + HA ARG 123 OK 99 99 100 100 2.2-3.2 934=90, 1302/2.9=76, 4039/2.5=46, 1340/3.6=46...(14) QD1 ILE 100 + HA ARG 123 OK 77 100 83 93 3.5-4.6 3484=77, 2729/4.2=52, 4039/2.5=26, 631/1231=15 QD1 LEU 122 - HA ARG 123 far 0 99 0 - 4.8-5.5 QG2 ILE 100 - HA ARG 123 far 0 71 0 - 5.7-6.8 QQG VAL 104 - HA ARG 123 far 0 100 0 - 8.5-9.5 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 - 8.2-10.5 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 HB3 ARG 124 - QD ARG 123 far 0 65 0 - 4.1-8.0 HB ILE 100 - QD ARG 123 far 0 97 0 - 5.8-7.4 HB2 LEU 122 - QD ARG 123 far 0 78 0 - 6.3-7.5 HG2 ARG 103 - QD ARG 123 far 0 99 0 - 7.6-9.0 Violated in 0 structures by 0.00 A. Peak 4024 from c13no.peaks (1.97, 3.32, 44.13 ppm; 3.00 A): 1 out of 5 assignments used, quality = 1.00: QB ARG 123 + QD ARG 123 OK 100 100 100 100 2.0-2.4 2.2=100 HB3 PRO 126 - QD ARG 123 far 0 98 0 - 3.5-12.9 HB2 ARG 103 - QD ARG 123 far 0 76 0 - 7.9-9.0 HB2 GLU 53 - QD ARG 123 far 0 100 0 - 8.1-9.3 HB VAL 104 - QD ARG 123 far 0 99 0 - 8.2-9.5 Violated in 0 structures by 0.00 A. Peak 4025 from c13no.peaks (0.98, 3.32, 44.13 ppm; 3.85 A increased from 3.62 A): 1 out of 1 assignment used, quality = 0.96: QG2 VAL 119 + QD ARG 123 OK 96 99 100 97 2.2-3.9 1756=75, 1761/4027=46, 238/4040=32, 806/4042=31...(9) Violated in 3 structures by 0.00 A. Peak 4026 from c13no.peaks (0.87, 3.32, 44.13 ppm; 4.20 A): 2 out of 4 assignments used, quality = 0.98: QD1 ILE 100 + QD ARG 123 OK 96 97 100 99 2.9-4.1 2729=97, 3484/4.2=41, 3485/4040=36, 4039/2.2=21 QD2 LEU 122 + QD ARG 123 OK 61 100 63 97 3.8-4.5 934/4.2=58, 1302/612=47, 4039/2.2=38, 1340/5.4=29...(12) QD1 LEU 122 - QD ARG 123 far 0 100 0 - 4.7-5.8 QQG VAL 104 - QD ARG 123 far 0 100 0 - 7.2-8.1 Violated in 0 structures by 0.00 A. Peak 4027 from c13no.peaks (4.57, 3.32, 44.13 ppm; 3.62 A): 1 out of 2 assignments used, quality = 0.93: HA ASP 120 + QD ARG 123 OK 93 98 100 95 2.0-3.6 4031/2.2=49, 4035/2.5=43, 1761/4025=38, 4032/2.5=33...(9) HA GLU 125 - QD ARG 123 far 0 89 0 - 5.8-10.0 Violated in 0 structures by 0.00 A. Peak 4028 from c13no.peaks (2.26, 3.32, 44.13 ppm; 4.05 A): 3 out of 4 assignments used, quality = 0.87: QG GLU 54 + QD ARG 123 OK 55 100 100 55 1.9-2.9 231/4040=35, 3876/2729=30 HB VAL 119 + QD ARG 123 OK 51 99 58 89 3.2-5.7 2.1/4025=75, 4.5/4042=31, 6.2/4027=27, ~3955=12 HG2 PRO 58 + QD ARG 123 OK 40 100 65 61 3.3-5.0 1755/4025=31, 2179/4040=26, 805/4042=24 HG2 PRO 97 - QD ARG 123 far 0 81 0 - 5.9-7.6 Violated in 0 structures by 0.00 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 2.0-2.4 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 = 0.99: HA ASP 120 + QB ARG 123 OK 99 100 100 99 2.2-3.9 4027/2.2=74, 4035/2.5=63, 610/3.4=54, 4032/2.5=47...(8) HA GLU 125 - QB ARG 123 far 0 60 0 - 5.2-7.9 Violated in 0 structures by 0.00 A. Peak 4032 from c13no.peaks (4.57, 1.75, 27.63 ppm; 5.14 A increased from 4.33 A): 1 out of 3 assignments used, quality = 1.00: HA ASP 120 + HG3 ARG 123 OK 100 100 100 100 1.9-5.0 4027/2.5=95, 4035/1.8=94, 4031/2.5=88, 610/4043=61...(6) HA GLU 125 - HG3 ARG 123 far 0 76 0 - 5.7-9.4 HA ASP 120 - HG3 ARG 103 far 0 98 0 - 9.3-11.9 Violated in 0 structures by 0.00 A. Peak 4033 from c13no.peaks (4.33, 1.75, 27.63 ppm; 4.01 A increased from 3.57 A): 1 out of 6 assignments used, quality = 1.00: HA ARG 123 + HG3 ARG 123 OK 100 100 100 100 2.1-3.8 3.9=100 HA LEU 122 - HG3 ARG 123 far 0 87 0 - 5.6-7.3 HA LEU 122 - HG3 ARG 103 far 0 83 0 - 6.0-7.9 HA GLN 107 - HG3 ARG 103 far 0 98 0 - 7.2-10.2 HA ARG 123 - HG3 ARG 103 far 0 98 0 - 7.7-9.3 HA ARG 108 - HG3 ARG 103 far 0 91 0 - 8.2-11.4 Violated in 0 structures by 0.00 A. Peak 4034 from c13no.peaks (4.33, 1.82, 27.63 ppm; 3.91 A increased from 3.47 A): 1 out of 8 assignments used, quality = 0.99: HA ARG 123 + HG2 ARG 123 OK 99 100 100 99 2.3-3.7 3.9=99 HA LEU 122 - HG2 ARG 103 far 0 80 0 - 4.9-6.3 HA LEU 122 - HG2 ARG 123 far 0 87 0 - 5.5-6.8 HA ARG 123 - HG2 ARG 103 far 0 96 0 - 6.2-7.6 HB2 SER 111 - HG LEU 86 far 0 71 0 - 8.1-9.9 HA GLN 107 - HG2 ARG 103 far 0 97 0 - 8.5-10.4 HA PRO 75 - HG LEU 86 far 0 67 0 - 8.9-12.0 HA ARG 108 - HG2 ARG 103 far 0 89 0 - 10.0-11.7 Violated in 0 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 = 0.99: HA ASP 120 + HG2 ARG 123 OK 99 100 100 99 1.9-4.3 4027/2.5=74, 4031/2.5=71, 4032/1.8=56, 610/1301=53...(7) HA GLU 125 - HG2 ARG 123 far 0 60 0 - 4.7-9.6 HA GLU 125 - HG2 ARG 103 far 0 54 0 - 8.7-14.5 HA ASP 120 - HG2 ARG 103 far 0 96 0 - 8.7-10.2 Violated in 1 structures by 0.00 A. Peak 4036 from c13no.peaks (0.87, 1.75, 27.63 ppm; 3.28 A): 1 out of 10 assignments used, quality = 0.25: QD1 LEU 122 + HG3 ARG 103 OK 25 97 28 93 2.1-4.3 4007/2.5=44, 3543/3.0=27, ~4008=24, 3555/1.8=24...(11) QD1 ILE 100 - HG3 ARG 123 far 17 100 18 - 2.8-5.2 QD2 LEU 122 - HG3 ARG 123 far 10 99 10 - 2.6-4.7 QQG VAL 104 - HG3 ARG 103 far 2 98 3 - 3.2-5.9 QG2 ILE 100 - HG3 ARG 103 far 2 67 3 - 2.8-5.7 QD2 LEU 122 - HG3 ARG 103 far 0 96 0 - 3.5-4.5 QD1 ILE 100 - HG3 ARG 103 far 0 97 0 - 3.9-5.4 QD1 LEU 122 - HG3 ARG 123 far 0 99 0 - 4.7-6.6 QG2 ILE 100 - HG3 ARG 123 far 0 71 0 - 5.2-6.6 QQG VAL 104 - HG3 ARG 123 far 0 100 0 - 8.4-9.7 Violated in 13 structures by 0.50 A. Peak 4037 from c13no.peaks (1.83, 1.75, 27.63 ppm; 2.40 A): 2 out of 9 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 - 3.4-7.8 HB2 LEU 122 - HG3 ARG 103 far 0 74 0 - 3.8-6.5 HB ILE 100 - HG3 ARG 103 far 0 93 0 - 5.2-7.6 HB2 LEU 122 - HG3 ARG 123 far 0 78 0 - 5.7-8.0 HB ILE 100 - HG3 ARG 123 far 0 97 0 - 6.8-9.5 HG2 ARG 103 - HG3 ARG 123 far 0 99 0 - 7.2-9.5 HG2 ARG 123 - HG3 ARG 103 far 0 98 0 - 7.5-12.1 Violated in 0 structures by 0.00 A. Peak 4038 from c13no.peaks (0.87, 1.82, 27.63 ppm; 3.07 A): 5 out of 11 assignments used, quality = 1.00: QD1 LEU 122 + HG2 ARG 103 OK 88 97 98 93 1.8-3.1 4036/1.8=61, 4007/2.5=38, 4005/3548=25, ~4008=20...(9) QD2 LEU 122 + HG2 ARG 103 OK 80 97 98 85 2.3-3.0 ~4036=34, 4008/2.5=33, ~3546=26, ~4007=22...(9) QD2 LEU 86 + HG LEU 86 OK 67 67 100 100 2.1-2.1 2.1=100 QD2 LEU 122 + HG2 ARG 123 OK 30 100 38 80 2.4-5.4 934/3.9=33, 1302/1301=31, 4039/2.5=20, 1340/5.2=14...(10) QD1 ILE 100 + HG2 ARG 123 OK 23 97 38 63 2.2-5.7 2729/2.5=36, 3484/3.9=22, 631=17, 4039/2.5=11 QD1 ILE 100 - HG2 ARG 103 far 2 91 3 - 2.9-4.4 QD1 LEU 122 - HG2 ARG 123 far 0 100 0 - 4.2-6.7 QQG VAL 104 - HG2 ARG 103 far 0 96 0 - 4.5-5.9 QQG VAL 104 - HG2 ARG 123 far 0 100 0 - 7.4-10.0 QG2 VAL 77 - HG LEU 86 far 0 75 0 - 9.0-11.0 Violated in 0 structures by 0.00 A. Peak 4039 from c13no.peaks (0.89, 1.97, 30.87 ppm; 3.76 A increased from 3.34 A): 2 out of 6 assignments used, quality = 0.91: QD2 LEU 122 + QB ARG 123 OK 84 85 100 98 2.3-3.8 934/2.5=62, 1302/3.4=52, 1340/4.0=29, ~3989=26...(15) QD1 ILE 100 + QB ARG 123 OK 47 99 58 82 2.4-4.4 2729/2.2=60, 3484/2.5=46, 631/2.5=16 QD1 LEU 122 - QB ARG 123 far 0 87 0 - 4.1-5.1 QG2 ILE 100 - QB ARG 123 far 0 95 0 - 4.5-5.8 QQG VAL 104 - QB ARG 123 far 0 92 0 - 7.3-8.4 QD2 LEU 118 - QB ARG 123 far 0 63 0 - 8.3-8.7 Violated in 0 structures by 0.00 A. Peak 4040 from c13no.peaks (6.55, 3.32, 44.13 ppm; 5.27 A): 1 out of 1 assignment used, quality = 0.97: QE TYR 52 + QD ARG 123 OK 97 99 100 97 2.9-4.1 238/4025=83, 3485/2729=75, 231/4028=29, 2179/4028=15 Violated in 0 structures by 0.00 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 3.7-4.5 4044/2.5=81, 5.1=78, 4043/2.5=75, 610/4027=49...(14) H LEU 118 - QD ARG 123 far 0 99 0 - 7.6-9.0 Violated in 0 structures by 0.00 A. Peak 4042 from c13no.peaks (8.39, 3.32, 44.13 ppm; 5.34 A): 1 out of 2 assignments used, quality = 1.00: H ASP 120 + QD ARG 123 OK 100 100 100 100 3.9-5.4 2.9/4027=94, 806/4025=82, ~4031=60, ~4035=55...(10) H ALA 55 - QD ARG 123 far 0 97 0 - 5.6-6.9 Violated in 2 structures by 0.01 A. Peak 4043 from c13no.peaks (7.82, 1.75, 27.63 ppm; 4.28 A increased from 4.02 A): 1 out of 4 assignments used, quality = 0.76: H ARG 123 + HG3 ARG 123 OK 76 92 83 100 2.2-4.5 4044/1.8=85, 4.9=64, 4041/2.5=58, 1300/2.5=48...(14) H ARG 123 - HG3 ARG 103 far 0 88 0 - 7.2-9.5 H LEU 118 - HG3 ARG 103 far 0 89 0 - 7.6-11.4 H LEU 118 - HG3 ARG 123 far 0 93 0 - 8.1-11.1 Violated in 2 structures by 0.02 A. Peak 4044 from c13no.peaks (7.82, 1.82, 27.63 ppm; 3.95 A): 1 out of 4 assignments used, quality = 0.92: H ARG 123 + HG2 ARG 123 OK 92 92 100 100 2.2-3.8 1301=92, 4043/1.8=67, 2.9/1231=62, 4041/2.5=49...(13) H ARG 123 - HG2 ARG 103 far 0 86 0 - 6.1-7.8 H LEU 118 - HG2 ARG 123 far 0 93 0 - 8.1-9.9 H LEU 118 - HG2 ARG 103 far 0 87 0 - 8.3-10.4 Violated in 0 structures by 0.00 A. Peak 4046 from c13no.peaks (7.80, 4.33, 57.00 ppm; 3.72 A): 1 out of 1 assignment used, quality = 1.00: H ARG 123 + HA ARG 123 OK 100 100 100 100 2.7-2.9 2.9=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 2.1-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 4048 from c13no.peaks (7.81, 1.97, 30.87 ppm; 3.42 A): 1 out of 3 assignments used, quality = 0.99: H ARG 123 + QB ARG 123 OK 99 99 100 100 2.0-2.8 3.4=100 H LEU 118 - QB ARG 123 far 0 76 0 - 7.9-8.7 H ALA 61 - QB ARG 123 far 0 81 0 - 10.0-11.0 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 2.2-2.9 3.2=100 QD ARG 103 - HB3 ARG 124 far 0 89 0 - 9.1-12.4 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 1 assignment used, quality = 0.93: HB2 ARG 124 + QD ARG 124 OK 93 99 100 93 2.1-2.7 3.2=69, 1.8/4052=62, 3.0/1247=24, ~573=16 Violated in 0 structures by 0.00 A. Peak 4052 from c13no.peaks (1.80, 3.22, 43.48 ppm; 2.91 A): 1 out of 3 assignments used, quality = 0.97: HB3 ARG 124 + QD ARG 124 OK 97 100 100 97 2.2-2.9 3.2=77, 1.8/4051=70, 3.0/1247=26, ~573=17...(6) HG2 ARG 123 - QD ARG 124 far 0 78 0 - 3.5-9.0 HB3 GLU 53 - QD ARG 124 far 0 98 0 - 9.3-16.8 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 3 assignments used, quality = 1.00: HB3 ARG 124 + QG ARG 124 OK 100 100 100 100 2.2-2.5 2.5=100 HG2 ARG 123 - QG ARG 124 far 14 78 18 - 2.0-7.9 HB3 GLU 53 - QG ARG 124 far 0 98 0 - 9.9-15.6 Violated in 0 structures by 0.00 A. Peak 4055 from c13no.peaks (1.89, 1.68, 27.31 ppm; 2.94 A): 1 out of 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 - 9.5-13.3 QB ALA 61 - QG ARG 124 far 0 100 0 - 10.0-14.3 Violated in 0 structures by 0.00 A. Peak 4056 from c13no.peaks (7.99, 4.37, 56.29 ppm; 3.95 A): 1 out of 2 assignments used, quality = 0.96: H ARG 124 + HA ARG 124 OK 96 96 100 100 2.3-2.9 2.9=100 H GLY 121 - HA ARG 124 far 0 73 0 - 7.0-9.3 Violated in 0 structures by 0.00 A. Peak 4057 from c13no.peaks (8.00, 1.90, 31.47 ppm; 4.11 A): 1 out of 3 assignments used, quality = 1.00: H ARG 124 + HB2 ARG 124 OK 100 100 100 100 2.2-3.9 4.0=100 H ARG 108 - HB3 ARG 103 far 0 32 0 - 7.0-8.9 H ARG 124 - HB3 ARG 103 far 0 45 0 - 8.7-11.1 Violated in 0 structures by 0.00 A. Peak 4059 from c13no.peaks (8.00, 1.80, 31.47 ppm; 4.47 A): 1 out of 1 assignment used, quality = 1.00: H ARG 124 + HB3 ARG 124 OK 100 100 100 100 2.4-3.7 4.0=100 Violated in 0 structures by 0.00 A. Peak 4060 from c13no.peaks (-0.06, 2.06, 29.90 ppm; 5.50 A increased from 5.39 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 96 + HB2 GLN 101 far 0 72 0 - 5.6-5.9 QD2 LEU 96 + HB2 GLU 125 far 0 92 0 - 9.4-14.7 Violated in 20 structures by 0.32 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; 5.18 A increased from 4.61 A): 1 out of 1 assignment used, quality = 0.83: QD1 LEU 96 + HB2 GLN 101 OK 83 83 100 100 4.9-5.1 3331/3.0=91, 3324/2.9=85, 4065/1.8=83, 3323/2.9=82...(28) 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 8 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 0 64 0 - 2.8-3.0 QB GLN 105 - HB3 GLN 101 far 0 36 0 - 4.3-5.0 QG PRO 126 - HB3 GLU 125 far 0 100 0 - 4.8-6.1 HB3 PRO 58 - HB3 GLU 125 far 0 98 0 - 7.1-15.0 QB GLU 99 - HB3 GLN 101 far 0 53 0 - 7.4-7.8 QB GLU 99 - HB3 GLU 125 far 0 83 0 - 8.2-14.6 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 - 6.3-6.4 QD2 LEU 96 + HB3 GLU 125 far 0 92 0 - 9.1-14.2 Violated in 20 structures by 0.88 A. Peak 4065 from c13no.peaks (0.55, 1.94, 29.90 ppm; 5.02 A increased from 4.73 A): 1 out of 1 assignment used, quality = 0.65: QD1 LEU 96 + HB3 GLN 101 OK 65 65 100 100 4.9-5.0 3503/2.9=85, 3331/3.0=85, 4092/2.9=78, 4062/1.8=75...(27) Violated in 1 structures by 0.00 A. Peak 4066 from c13no.peaks (4.59, 1.94, 29.90 ppm; 3.89 A): 1 out of 2 assignments used, quality = 0.99: HA GLU 125 + HB3 GLU 125 OK 99 99 100 100 2.3-3.0 3.0=100 HA PRO 58 - HB3 GLU 125 far 0 92 0 - 8.3-16.7 Violated in 0 structures by 0.00 A. Peak 4067 from c13no.peaks (1.94, 2.30, 36.37 ppm; 2.91 A): 1 out of 5 assignments used, quality = 1.00: HB3 GLU 125 + QG GLU 125 OK 100 100 100 100 2.1-2.4 2.5=100 HB2 ARG 74 - HG3 GLU 76 far 0 69 0 - 3.5-7.1 HG LEU 122 - QG GLU 125 far 0 100 0 - 5.5-11.6 HB3 ARG 103 - QG GLU 125 far 0 81 0 - 7.0-15.8 HG LEU 118 - QG GLU 125 far 0 100 0 - 9.8-15.4 Violated in 0 structures by 0.00 A. Peak 4068 from c13no.peaks (2.06, 2.30, 36.37 ppm; 2.57 A): 1 out of 5 assignments used, quality = 0.99: HB2 GLU 125 + QG GLU 125 OK 99 99 100 100 2.1-2.4 2.5=100 QG PRO 126 - QG GLU 125 far 0 100 0 - 3.1-5.6 QB PRO 75 - HG3 GLU 76 far 0 56 0 - 5.6-7.3 HB3 PRO 58 - QG GLU 125 far 0 98 0 - 6.6-15.1 QB GLU 99 - QG GLU 125 far 0 83 0 - 7.0-13.5 Violated in 0 structures by 0.00 A. Peak 4069 from c13no.peaks (2.31, 1.94, 29.90 ppm; 2.63 A): 1 out of 5 assignments used, quality = 1.00: QG GLU 125 + HB3 GLU 125 OK 100 100 100 100 2.1-2.4 2.5=100 HG2 PRO 97 - HB3 GLN 101 far 0 50 0 - 6.6-6.7 HB2 PRO 126 - HB3 GLU 125 far 0 99 0 - 6.7-7.8 QB GLN 107 - HB3 GLN 101 far 0 70 0 - 9.3-11.3 HG2 PRO 97 - HB3 GLU 125 far 0 78 0 - 9.6-16.8 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 3 assignments used, quality = 1.00: QG GLU 125 + HB2 GLU 125 OK 100 100 100 100 2.1-2.4 2.5=100 HG2 PRO 97 - HB2 GLN 101 far 0 59 0 - 5.1-5.2 HB2 PRO 126 - HB2 GLU 125 far 0 99 0 - 5.2-7.7 Violated in 0 structures by 0.00 A. Peak 4071 from c13no.peaks (8.25, 1.94, 29.90 ppm; 4.39 A): 1 out of 1 assignment used, quality = 1.00: H GLU 125 + HB3 GLU 125 OK 100 100 100 100 2.1-3.4 3.8=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 2.5-4.0 3.8=100 Violated in 0 structures by 0.00 A. Peak 4073 from c13no.peaks (8.47, 1.94, 29.90 ppm; 3.90 A): 1 out of 3 assignments used, quality = 0.46: H GLN 101 + HB3 GLN 101 OK 46 46 100 100 3.5-3.6 4.1=89, 4074/1.8=82, 4.5/1214=41, ~656=28...(18) H GLY 127 - HB3 GLU 125 far 0 89 0 - 4.4-7.5 H GLN 59 - HB3 GLU 125 far 0 89 0 - 7.0-15.8 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 3 assignments used, quality = 0.55: H GLN 101 + HB2 GLN 101 OK 55 55 100 99 2.2-2.3 4.1=70, 4073/1.8=65, 4.5/1213=38, ~656=22...(17) H GLY 127 - HB2 GLU 125 far 11 89 13 - 2.9-7.6 H GLN 59 - HB2 GLU 125 far 0 89 0 - 7.6-17.2 Violated in 0 structures by 0.00 A. Peak 4075 from c13no.peaks (4.45, 1.98, 32.16 ppm; 3.61 A): 2 out of 3 assignments used, quality = 1.00: HA PRO 126 + HB3 PRO 126 OK 99 99 100 100 2.3-2.3 2.3=100 HA PRO 109 + HB2 PRO 109 OK 84 84 100 100 2.3-2.3 2.3=100 HA2 GLY 57 - HB3 PRO 126 far 0 78 0 - 4.0-17.2 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 10 assignments used, quality = 0.99: HD2 PRO 126 + HB3 PRO 126 OK 99 99 100 100 3.0-3.9 3.0=100 HD3 PRO 58 - HB3 PRO 126 far 0 100 0 - 4.1-17.8 HA GLU 54 - HB3 PRO 126 far 0 89 0 - 5.1-17.5 QA GLY 128 - HB3 PRO 126 far 0 73 0 - 5.4-7.1 HA VAL 104 - HB2 PRO 109 far 0 84 0 - 5.6-6.3 HA3 GLY 110 - HB2 PRO 109 far 0 97 0 - 5.8-5.9 HA GLU 113 - HB2 PRO 109 far 0 86 0 - 7.7-8.0 HD3 PRO 112 - HB2 PRO 109 far 0 95 0 - 8.3-8.4 HD2 PRO 97 - HB3 PRO 126 far 0 100 0 - 8.5-21.5 HA VAL 104 - HB3 PRO 126 far 0 89 0 - 8.6-22.4 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 - 8.3-9.1 Violated in 0 structures by 0.00 A. Peak 4079 from c13no.peaks (4.44, 3.73, 50.93 ppm; 4.52 A): 1 out of 2 assignments used, quality = 1.00: HA PRO 126 + HD3 PRO 126 OK 100 100 100 100 3.6-3.6 3.6=100 HA2 GLY 57 - HD3 PRO 126 far 0 93 0 - 6.9-15.6 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 3 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 - 5.3-6.4 HA2 GLY 57 - HD2 PRO 126 far 0 93 0 - 7.2-15.9 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 HA2 GLY 57 - QG PRO 126 far 0 78 0 - 4.8-15.8 Violated in 0 structures by 0.00 A. Peak 4082 from c13no.peaks (4.59, 3.73, 50.93 ppm; 2.96 A): 1 out of 2 assignments used, quality = 0.84: 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 - 5.0-12.3 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 2 assignments used, quality = 0.86: HA GLU 125 + HD2 PRO 126 OK 86 100 100 86 2.1-2.5 4082/1.8=69, 3.8=51, 1453/2.2=10 HA ASP 120 - HD2 PRO 126 far 0 60 0 - 6.1-12.2 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 GLU 60 + HB3 PRO 126 far 0 99 0 - 8.2-21.8 H GLN 105 + HB2 PRO 109 far 0 96 0 - 8.2-8.6 Violated in 20 structures by 4.26 A. Peak 4087 from c13no.peaks (2.38, 2.05, 34.43 ppm; 2.87 A): 1 out of 3 assignments used, quality = 1.00: * HG2 GLN 101 + HG3 GLN 101 OK 100 100 100 100 1.8-1.8 1.8=100 QG GLN 105 - HG3 GLN 101 far 0 71 0 - 6.1-7.4 HB2 PRO 98 - HG3 GLN 101 far 0 73 0 - 6.4-7.1 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 3.0-3.5 3.9=87, 656/1.8=78, 2.9/4105=52, 475/3.4=40...(25) Violated in 0 structures by 0.00 A. Peak 4090 from c13no.peaks (1.56, 2.05, 34.43 ppm; 4.42 A): 1 out of 2 assignments used, quality = 0.87: HB2 LEU 96 + HG3 GLN 101 OK 87 87 100 100 2.2-3.0 4096/1.8=89, 1.8/4093=86, ~3599=73, 3.2/3323=61...(29) HG12 ILE 100 - HG3 GLN 101 far 0 92 0 - 6.1-6.9 Violated in 0 structures by 0.00 A. Peak 4091 from c13no.peaks (1.47, 2.05, 34.43 ppm; 4.48 A): 0 out of 1 assignment used, quality = 0.00: QB ALA 102 + HG3 GLN 101 far 0 76 0 - 6.0-6.1 Violated in 20 structures by 1.56 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 3.4-4.3 3323=93, 3503/1.8=88, 3.2/4093=67, 3.2/4090=62...(33) 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 = 0.63: HB3 LEU 96 + HG3 GLN 101 OK 63 63 100 100 2.1-3.2 3599/1.8=70, 1.8/4090=67, ~4096=57, 3.2/3323=52...(31) QG2 ILE 100 - HG3 GLN 101 far 5 99 5 - 4.1-5.1 QQG VAL 104 - HG3 GLN 101 far 4 83 5 - 3.9-4.7 QD1 ILE 100 - HG3 GLN 101 far 0 96 0 - 6.3-7.1 QD1 LEU 122 - HG3 GLN 101 far 0 76 0 - 7.4-8.4 QD2 LEU 122 - HG3 GLN 101 far 0 73 0 - 7.9-8.9 QD2 LEU 118 - HG3 GLN 101 far 0 76 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 4094 from c13no.peaks (4.16, 2.05, 34.43 ppm; 4.41 A): 1 out of 4 assignments used, quality = 0.93: HA PRO 98 + HG3 GLN 101 OK 93 100 98 95 3.7-4.5 469/4105=55, 3437/5.1=37, 3435/4102=32, 3448/5.9=30...(10) HA ALA 102 - HG3 GLN 101 far 0 71 0 - 6.6-6.7 HA GLU 99 - HG3 GLN 101 far 0 99 0 - 7.1-7.3 HA ARG 103 - HG3 GLN 101 far 0 71 0 - 9.1-9.6 Violated in 1 structures by 0.01 A. Peak 4095 from c13no.peaks (4.16, 2.38, 34.43 ppm; 4.24 A increased from 3.77 A): 1 out of 8 assignments used, quality = 0.43: HA ALA 102 + QG GLN 105 OK 43 43 100 100 2.4-4.0 1588=71, 1587/2.1=63, 513/4.2=46, 496/2.3=43...(9) HA PRO 98 - HG2 GLN 101 far 0 100 0 - 4.5-5.3 HA ARG 103 - QG GLN 105 far 0 43 0 - 5.6-7.0 HA ALA 102 - HG2 GLN 101 far 0 71 0 - 6.3-6.5 HA PRO 98 - QG GLN 105 far 0 70 0 - 6.6-8.2 HA GLU 99 - HG2 GLN 101 far 0 99 0 - 7.7-8.1 HA GLU 99 - QG GLN 105 far 0 69 0 - 7.9-9.4 HA ARG 103 - HG2 GLN 101 far 0 71 0 - 8.6-9.7 Violated in 0 structures by 0.00 A. Peak 4096 from c13no.peaks (1.57, 2.38, 34.43 ppm; 3.81 A): 1 out of 4 assignments used, quality = 0.71: HB2 LEU 96 + HG2 GLN 101 OK 71 71 100 100 1.9-3.2 4090/1.8=57, 3.2/3503=52, ~4093=47, 1198/1194=44...(27) HG12 ILE 100 - HG2 GLN 101 far 0 99 0 - 6.3-7.8 HB2 LEU 96 - QG GLN 105 far 0 43 0 - 7.1-8.2 HG12 ILE 100 - QG GLN 105 far 0 68 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 4097 from c13no.peaks (1.47, 2.38, 34.43 ppm; 3.94 A): 0 out of 4 assignments used, quality = 0.00: QB ALA 102 + QG GLN 105 far 3 46 8 - 3.9-5.2 QB ALA 102 + HG2 GLN 101 far 0 76 0 - 6.1-6.3 HB3 LEU 118 + QG GLN 105 far 0 70 0 - 9.1-10.4 HB3 LEU 118 + HG2 GLN 101 far 0 100 0 - 9.4-11.5 Violated in 17 structures by 0.79 A. Peak 4098 from c13no.peaks (2.06, 2.38, 34.43 ppm; 2.49 A): 1 out of 8 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 far 5 100 5 - 2.5-2.9 HB2 GLN 101 - QG GLN 105 far 0 71 0 - 4.8-6.4 HG3 GLN 101 - QG GLN 105 far 0 70 0 - 6.1-7.4 HB3 PRO 97 - HG2 GLN 101 far 0 81 0 - 6.8-7.2 QB GLU 99 - HG2 GLN 101 far 0 97 0 - 7.4-8.4 QB GLU 99 - QG GLN 105 far 0 66 0 - 8.7-10.1 HB3 PRO 58 - HG2 GLN 101 far 0 85 0 - 9.6-11.3 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 3 assignments used, quality = 0.96: HB3 GLN 101 + HG3 GLN 101 OK 96 96 100 100 2.8-3.0 2.9=100 HB3 PRO 98 - HG3 GLN 101 far 0 68 0 - 5.6-6.5 HB VAL 104 - HG3 GLN 101 far 0 100 0 - 6.3-7.5 Violated in 0 structures by 0.00 A. Peak 4100 from c13no.peaks (6.71, 2.05, 34.43 ppm; 4.35 A): 1 out of 2 assignments used, quality = 0.99: HE22 GLN 101 + HG3 GLN 101 OK 99 99 100 100 3.4-4.1 3.4=100 HE22 GLN 105 - HG3 GLN 101 far 0 97 0 - 4.9-6.0 Violated in 0 structures by 0.00 A. Peak 4101 from c13no.peaks (6.92, 2.05, 34.43 ppm; 5.25 A): 1 out of 2 assignments used, quality = 0.97: H LEU 96 + HG3 GLN 101 OK 97 97 100 100 3.6-3.9 1183/1.8=88, 3.0/3345=78, 3.8/4093=77, 1184=74...(9) QD PHE 92 - HG3 GLN 101 far 0 99 0 - 7.2-8.6 Violated in 0 structures by 0.00 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 ILE 100 + HG3 GLN 101 OK 100 100 100 100 4.9-5.3 231/4105=89, 3532/2.9=82, 3435/4094=57, 6.4/4089=47...(12) H ARG 103 - HG3 GLN 101 far 0 100 0 - 6.5-7.0 Violated in 0 structures by 0.00 A. Peak 4103 from c13no.peaks (7.62, 2.05, 34.43 ppm; 3.94 A): 1 out of 2 assignments used, quality = 1.00: HE21 GLN 101 + HG3 GLN 101 OK 100 100 100 100 3.4-4.0 3.4=100 H ALA 95 - HG3 GLN 101 far 0 97 0 - 5.7-6.3 Violated in 1 structures by 0.00 A. Peak 4104 from c13no.peaks (8.08, 2.05, 34.43 ppm; 4.96 A increased from 4.67 A): 1 out of 2 assignments used, quality = 0.97: H ALA 102 + HG3 GLN 101 OK 97 100 98 100 4.7-5.0 1213/2.9=94, 5.1=92, 1214/2.9=89, 3.6/4089=79...(13) H GLY 106 - HG3 GLN 101 far 0 96 0 - 9.3-9.9 Violated in 1 structures by 0.00 A. Peak 4105 from c13no.peaks (8.50, 2.05, 34.43 ppm; 4.07 A): 1 out of 1 assignment used, quality = 1.00: H GLN 101 + HG3 GLN 101 OK 100 100 100 100 2.7-3.2 4109/1.8=82, 1135/2.9=68, 2.9/4089=66, 4.9=57...(25) 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 = 1.00: HE22 GLN 101 + HG2 GLN 101 OK 99 99 100 100 2.2-3.5 3.4=100 HE22 GLN 105 + QG GLN 105 OK 65 65 100 100 3.2-3.4 2.3=100 HE22 GLN 105 - HG2 GLN 101 far 0 97 0 - 3.9-4.7 HE22 GLN 101 - QG GLN 105 far 0 68 0 - 5.0-5.9 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 4 assignments used, quality = 1.00: HE21 GLN 101 + HG2 GLN 101 OK 100 100 100 100 2.1-3.5 3.4=100 HE21 GLN 101 - QG GLN 105 far 0 70 0 - 4.6-5.7 H ALA 95 - HG2 GLN 101 far 0 97 0 - 5.3-5.9 H ALA 95 - QG GLN 105 far 0 65 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 4108 from c13no.peaks (8.08, 2.38, 34.43 ppm; 4.91 A increased from 4.37 A): 2 out of 4 assignments used, quality = 0.98: H ALA 102 + HG2 GLN 101 OK 95 100 95 100 4.8-5.3 1213/2.9=94, 5.1=89, 1214/2.9=88, 3.6/656=80...(11) H GLY 106 + QG GLN 105 OK 63 63 100 100 4.3-4.7 4.3=100 H ALA 102 - QG GLN 105 far 5 70 8 - 4.3-6.0 H GLY 106 - HG2 GLN 101 far 0 96 0 - 8.6-9.3 Violated in 0 structures by 0.00 A. Peak 4109 from c13no.peaks (8.50, 2.38, 34.43 ppm; 3.81 A): 1 out of 2 assignments used, quality = 0.95: H GLN 101 + HG2 GLN 101 OK 95 100 95 100 3.0-4.0 4105/1.8=68, 2.9/656=62, 1135/2.9=61, 3535/2.9=49...(22) H GLN 101 - QG GLN 105 far 0 70 0 - 5.9-7.5 Violated in 1 structures by 0.01 A. Peak 2 from c13ar.peaks (7.24, 7.24, 132.05 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 47 + QD PHE 47 OK 100 100 - 100 Peak 3 from c13ar.peaks (7.37, 7.37, 131.27 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE PHE 47 + QE PHE 47 OK 100 100 - 100 Peak 4 from c13ar.peaks (7.29, 7.29, 130.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE PHE 50 + QE PHE 50 OK 100 100 - 100 Peak 5 from c13ar.peaks (7.02, 7.02, 132.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 50 + QD PHE 50 OK 100 100 - 100 Peak 6 from c13ar.peaks (6.82, 6.82, 132.56 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD TYR 52 + QD TYR 52 OK 100 100 - 100 Peak 7 from c13ar.peaks (6.92, 6.92, 131.53 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 92 + QD PHE 92 OK 100 100 - 100 Peak 8 from c13ar.peaks (7.05, 7.05, 131.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE PHE 92 + QE PHE 92 OK 100 100 - 100 Peak 9 from c13ar.peaks (7.18, 7.18, 129.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ PHE 47 + HZ PHE 47 OK 100 100 - 100 Peak 10 from c13ar.peaks (6.89, 6.89, 128.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ PHE 92 + HZ PHE 92 OK 100 100 - 100 Peak 11 from c13ar.peaks (7.18, 7.18, 126.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD1 TRP 72 + HD1 TRP 72 OK 100 100 - 100 Peak 12 from c13ar.peaks (7.40, 7.40, 125.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HH2 TRP 72 + HH2 TRP 72 OK 100 100 - 100 Peak 13 from c13ar.peaks (7.10, 7.10, 120.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ3 TRP 72 + HZ3 TRP 72 OK 100 100 - 100 Peak 14 from c13ar.peaks (7.04, 7.04, 120.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 HIS 51 + HD2 HIS 51 OK 100 100 - 100 Peak 15 from c13ar.peaks (6.54, 6.54, 118.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE TYR 52 + QE TYR 52 OK 100 100 - 100 Peak 16 from c13ar.peaks (7.36, 7.36, 113.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ2 TRP 72 + HZ2 TRP 72 OK 100 100 - 100 Peak 17 from c13ar.peaks (8.16, 8.16, 137.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE1 HIS 51 + HE1 HIS 51 OK 100 100 - 100 Peak 18 from c13ar.peaks (7.11, 7.11, 120.14 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE3 TRP 72 + HE3 TRP 72 OK 100 100 - 100 Peak 39 from c13ar.peaks (6.55, 6.82, 132.56 ppm; 2.40 A): 1 out of 1 assignment used, quality = 0.93: QE TYR 52 + QD TYR 52 OK 93 93 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 40 from c13ar.peaks (3.82, 6.82, 132.56 ppm; 3.20 A): 1 out of 6 assignments used, quality = 0.98: HD2 PRO 97 + QD TYR 52 OK 98 100 100 98 1.9-2.5 1.8/241=55, 1751/252=34, 3423/2.2=29, 2061/2.1=29...(12) HA GLU 54 - QD TYR 52 far 0 97 0 - 4.5-4.9 HD3 PRO 58 - QD TYR 52 far 0 100 0 - 5.9-6.4 HD3 PRO 98 - QD TYR 52 far 0 92 0 - 7.6-8.2 HA GLU 113 - QD TYR 52 far 0 78 0 - 9.1-9.8 QA GLY 128 - QD TYR 52 far 0 87 0 - 9.4-19.5 Violated in 0 structures by 0.00 A. Peak 41 from c13ar.peaks (4.10, 6.82, 132.56 ppm; 2.92 A): 1 out of 2 assignments used, quality = 0.85: HA TYR 52 + QD TYR 52 OK 85 100 95 90 2.3-3.0 3.7=47, 2073/61=34, 3.0/62=28, 2071/60=20...(8) HD2 PRO 58 - QD TYR 52 far 0 98 0 - 4.9-5.5 Violated in 3 structures by 0.01 A. Peak 42 from c13ar.peaks (4.62, 6.82, 132.56 ppm; 3.87 A): 1 out of 1 assignment used, quality = 0.95: HA PRO 58 + QD TYR 52 OK 95 96 100 99 2.2-3.0 46/2.2=80, 1605/244=62, ~232=44, ~230=36...(10) Violated in 0 structures by 0.00 A. Peak 44 from c13ar.peaks (4.27, 6.82, 132.56 ppm; 3.66 A): 0 out of 4 assignments used, quality = 0.00: HB THR 56 + QD TYR 52 far 0 73 0 - 6.9-7.7 HA THR 56 + QD TYR 52 far 0 95 0 - 7.7-8.5 HA ALA 55 + QD TYR 52 far 0 95 0 - 8.0-8.5 HA ALA 117 + QD TYR 52 far 0 71 0 - 9.4-10.0 Violated in 20 structures by 2.84 A. Peak 46 from c13ar.peaks (4.62, 6.54, 118.07 ppm; 3.34 A): 1 out of 2 assignments used, quality = 0.99: HA PRO 58 + QE TYR 52 OK 99 99 100 99 1.9-2.2 2.3/232=61, 42/2.2=51, 2.3/230=42, 3.6/48=41...(14) HA GLU 125 - QE TYR 52 far 0 65 0 - 9.6-13.5 Violated in 0 structures by 0.00 A. Peak 47 from c13ar.peaks (4.27, 6.54, 118.07 ppm; 3.73 A): 0 out of 4 assignments used, quality = 0.00: HB THR 56 + QE TYR 52 far 0 73 0 - 6.7-7.7 HA THR 56 + QE TYR 52 far 0 95 0 - 6.8-7.9 HA ALA 55 + QE TYR 52 far 0 95 0 - 6.8-7.6 HA ALA 117 + QE TYR 52 far 0 71 0 - 8.0-8.6 Violated in 20 structures by 2.30 A. Peak 48 from c13ar.peaks (4.11, 6.54, 118.07 ppm; 3.48 A): 1 out of 2 assignments used, quality = 0.90: HD2 PRO 58 + QE TYR 52 OK 90 92 100 97 2.6-3.3 3.0/232=56, 3.6/46=47, 3.0/230=41, 1760/238=31...(10) HA TYR 52 - QE TYR 52 far 0 100 0 - 4.6-4.9 Violated in 0 structures by 0.00 A. Peak 49 from c13ar.peaks (3.83, 6.54, 118.07 ppm; 3.64 A increased from 3.07 A): 2 out of 8 assignments used, quality = 1.00: HA GLU 54 + QE TYR 52 OK 99 99 100 100 2.9-3.7 2183=92, 3.3/231=57, 2184/2.2=39, 3.0/59=37...(13) HD2 PRO 97 + QE TYR 52 OK 79 99 80 100 3.3-3.9 40/2.2=76, 1.8/228=57, ~241=42, 3413/240=39...(14) HD3 PRO 58 - QE TYR 52 far 0 97 0 - 3.9-4.4 QA GLY 128 - QE TYR 52 far 0 95 0 - 7.7-17.6 HD2 PRO 126 - QE TYR 52 far 0 100 0 - 8.3-14.7 HD3 PRO 98 - QE TYR 52 far 0 97 0 - 8.7-9.3 HA GLU 113 - QE TYR 52 far 0 65 0 - 8.8-9.7 HA VAL 104 - QE TYR 52 far 0 63 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 50 from c13ar.peaks (4.91, 7.18, 126.87 ppm; 3.10 A): 1 out of 1 assignment used, quality = 0.49: HA TRP 72 + HD1 TRP 72 OK 49 85 98 59 2.7-3.1 4.5=34, 3.0/220=24, 3.6/316=16, 227/220=3 Violated in 2 structures by 0.01 A. Peak 51 from c13ar.peaks (4.70, 7.18, 126.87 ppm; 4.29 A increased from 3.61 A): 1 out of 1 assignment used, quality = 0.95: HA PRO 40 + HD1 TRP 72 OK 95 99 100 97 2.8-4.3 2.2/1567=64, 3.8/221=52, 3.8/222=45, ~251=38...(6) Violated in 3 structures by 0.00 A. Peak 52 from c13ar.peaks (4.47, 7.18, 126.87 ppm; 4.84 A increased from 4.56 A): 1 out of 1 assignment used, quality = 0.96: HA GLU 41 + HD1 TRP 72 OK 96 99 100 97 3.6-4.8 160/54=53, 4.8/1567=49, 5.3/51=47, 6.0/221=39...(6) Violated in 2 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: HA ALA 43 + HD1 TRP 72 far 0 100 0 - 7.0-8.1 HA3 GLY 39 + HD1 TRP 72 far 0 85 0 - 7.1-8.5 HA ALA 42 + HD1 TRP 72 far 0 90 0 - 7.6-8.8 HA LEU 68 + HD1 TRP 72 far 0 73 0 - 8.2-10.2 Violated in 20 structures by 1.84 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 = 0.87: H ARG 44 + HD1 TRP 72 OK 87 87 100 100 4.1-5.1 647=80, 4.0/226=71, 160/52=64, 2.9/1842=55...(7) Violated in 0 structures by 0.00 A. Peak 55 from c13ar.peaks (6.82, 6.54, 118.07 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: QD TYR 52 + QE TYR 52 OK 100 100 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 56 from c13ar.peaks (7.34, 6.54, 118.07 ppm; 4.14 A): 0 out of 2 assignments used, quality = 0.00: H ILE 100 + QE TYR 52 far 0 81 0 - 6.0-6.6 H ARG 103 + QE TYR 52 far 0 90 0 - 9.2-9.6 Violated in 20 structures by 2.18 A. Peak 57 from c13ar.peaks (7.75, 6.54, 118.07 ppm; 4.20 A): 0 out of 4 assignments used, quality = 0.00: H ALA 117 + QE TYR 52 far 0 93 0 - 7.8-8.5 H ALA 63 + QE TYR 52 far 0 87 0 - 8.2-9.1 H HIS 51 + QE TYR 52 far 0 81 0 - 9.0-9.2 H GLY 94 + QE TYR 52 far 0 60 0 - 9.4-10.0 Violated in 20 structures by 2.78 A. Peak 58 from c13ar.peaks (7.65, 6.54, 118.07 ppm; 4.50 A): 0 out of 3 assignments used, quality = 0.00: H LEU 122 + QE TYR 52 far 0 100 0 - 7.8-8.5 HE21 GLN 64 + QE TYR 52 far 0 100 0 - 8.6-10.2 HE21 GLN 101 + QE TYR 52 far 0 63 0 - 9.1-9.5 Violated in 20 structures by 2.98 A. Peak 59 from c13ar.peaks (8.46, 6.54, 118.07 ppm; 4.04 A): 2 out of 2 assignments used, quality = 0.87: H GLU 54 + QE TYR 52 OK 83 87 98 97 2.5-4.1 3.0/2183=65, 4.4/231=51, 3.2/2193=42, 4.4/2087=29...(9) H GLU 53 + QE TYR 52 OK 27 99 28 99 3.8-4.5 61/2.2=81, 2073/2068=41, 2093/2087=34, 1672/1664=29...(12) Violated in 0 structures by 0.00 A. Peak 60 from c13ar.peaks (7.30, 6.82, 132.56 ppm; 4.32 A increased from 3.46 A): 1 out of 1 assignment used, quality = 0.93: QE PHE 50 + QD TYR 52 OK 93 93 100 99 3.8-4.3 266/244=74, 262/2.1=73, 2071/41=66, 797/61=40...(7) Violated in 3 structures by 0.00 A. Peak 61 from c13ar.peaks (8.46, 6.82, 132.56 ppm; 3.55 A): 1 out of 2 assignments used, quality = 0.97: H GLU 53 + QD TYR 52 OK 97 99 100 98 2.3-3.4 2073/41=61, 150=51, 1672/244=37, 2093/2088=31...(12) H GLU 54 - QD TYR 52 far 2 87 3 - 3.2-4.5 Violated in 0 structures by 0.00 A. Peak 62 from c13ar.peaks (8.31, 6.82, 132.56 ppm; 4.17 A increased from 3.71 A): 1 out of 1 assignment used, quality = 0.89: H TYR 52 + QD TYR 52 OK 89 89 100 100 3.8-4.2 3.0/41=83, 791/2.1=80, 4.6=77, 4.6/61=47...(14) Violated in 1 structures by 0.00 A. Peak 63 from c13ar.peaks (7.72, 6.82, 132.56 ppm; 4.34 A): 0 out of 3 assignments used, quality = 0.00: H THR 56 + QD TYR 52 far 0 99 0 - 5.7-6.5 H HIS 51 + QD TYR 52 far 0 100 0 - 6.9-7.2 H ALA 63 + QD TYR 52 far 0 100 0 - 7.7-8.5 Violated in 20 structures by 1.42 A. Peak 64 from c13ar.peaks (4.25, 8.16, 137.22 ppm; 5.45 A increased from 4.36 A): 1 out of 3 assignments used, quality = 0.78: HA GLU 53 + HE1 HIS 51 OK 78 78 100 100 4.9-5.2 3.3/258=89, 3.0/259=89, 3.0/260=77, 67/4.2=55 HA ALA 55 - HE1 HIS 51 far 0 73 0 - 9.2-9.4 HA THR 56 - HE1 HIS 51 far 0 100 0 - 9.2-9.7 Violated in 0 structures by 0.00 A. Peak 65 from c13ar.peaks (8.37, 7.04, 120.66 ppm; 4.15 A): 0 out of 0 assignments used, quality = 0.00: Peak 66 from c13ar.peaks (8.21, 7.04, 120.66 ppm; 4.55 A): 0 out of 0 assignments used, quality = 0.00: Peak 67 from c13ar.peaks (4.24, 7.04, 120.66 ppm; 4.07 A): 1 out of 1 assignment used, quality = 0.75: HA GLU 53 + HD2 HIS 51 OK 75 100 100 76 3.7-4.1 96/2089=51, 5.4/69=27, 64/4.2=23, 6.4/152=11 Violated in 1 structures by 0.00 A. Peak 69 from c13ar.peaks (4.13, 7.04, 120.66 ppm; 5.08 A increased from 4.28 A): 1 out of 2 assignments used, quality = 0.59: HA TYR 52 + HD2 HIS 51 OK 59 63 100 94 4.8-4.8 5.4/67=53, 6.2/2089=41, 3.0/152=38, 5.9/320=37...(7) HA PHE 50 - HD2 HIS 51 far 0 96 0 - 7.2-7.4 Violated in 0 structures by 0.00 A. Peak 70 from c13ar.peaks (7.03, 7.29, 130.75 ppm; 2.85 A): 1 out of 3 assignments used, quality = 0.99: QD PHE 50 + QE PHE 50 OK 99 99 100 100 2.2-2.2 2.2=100 QE PHE 92 - QE PHE 50 far 0 89 0 - 4.4-5.4 HD2 HIS 51 - QE PHE 50 far 0 100 0 - 6.2-6.9 Violated in 0 structures by 0.00 A. Peak 71 from c13ar.peaks (4.32, 7.29, 130.75 ppm; 3.61 A): 1 out of 2 assignments used, quality = 0.98: HA ALA 61 + QE PHE 50 OK 98 100 100 98 2.8-3.4 2.1/266=75, 2258=69, 2330/264=34, ~277=34...(6) HB THR 56 - QE PHE 50 far 0 65 0 - 6.1-7.1 Violated in 0 structures by 0.00 A. Peak 72 from c13ar.peaks (4.12, 7.29, 130.75 ppm; 3.66 A): 1 out of 4 assignments used, quality = 0.76: HA TYR 52 + QE PHE 50 OK 76 78 100 98 2.3-3.1 2071=55, 2.5/262=54, 3.7/60=35, 2070/2.2=35...(9) HA PHE 50 - QE PHE 50 far 0 87 0 - 4.6-4.8 HA GLN 64 - QE PHE 50 far 0 100 0 - 4.8-5.8 HA ALA 63 - QE PHE 50 far 0 78 0 - 7.7-8.1 Violated in 0 structures by 0.00 A. Peak 74 from c13ar.peaks (7.30, 7.02, 132.31 ppm; 2.60 A): 1 out of 1 assignment used, quality = 0.98: QE PHE 50 + QD PHE 50 OK 98 98 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 75 from c13ar.peaks (7.71, 7.02, 132.31 ppm; 3.77 A): 1 out of 3 assignments used, quality = 0.94: H HIS 51 + QD PHE 50 OK 94 95 100 99 3.0-3.3 142=82, 796/81=65, 781/2.5=49, 787/1722=32...(11) H ALA 63 - QD PHE 50 far 0 90 0 - 7.6-8.1 H THR 56 - QD PHE 50 far 0 100 0 - 9.0-9.7 Violated in 0 structures by 0.00 A. Peak 76 from c13ar.peaks (7.75, 7.29, 130.75 ppm; 4.38 A): 1 out of 3 assignments used, quality = 0.80: H HIS 51 + QE PHE 50 OK 80 81 100 99 4.0-4.2 142/2.2=66, 2406/272=38, 781/4.4=38, 5.9/72=36...(12) H ALA 63 - QE PHE 50 far 0 87 0 - 6.3-6.7 H GLY 94 - QE PHE 50 far 0 60 0 - 8.1-9.3 Violated in 1 structures by 0.00 A. Peak 77 from c13ar.peaks (8.51, 7.29, 130.75 ppm; 4.45 A): 0 out of 4 assignments used, quality = 0.00: H LEU 68 + QE PHE 50 far 0 99 0 - 6.8-7.9 H GLN 59 + QE PHE 50 far 0 90 0 - 8.0-8.5 H LEU 89 + QE PHE 50 far 0 100 0 - 9.6-10.8 H ALA 116 + QE PHE 50 far 0 100 0 - 9.7-10.6 Violated in 20 structures by 2.27 A. Peak 78 from c13ar.peaks (8.10, 7.29, 130.75 ppm; 5.50 A increased from 4.64 A): 1 out of 1 assignment used, quality = 0.71: H LEU 62 + QE PHE 50 OK 71 71 100 100 4.9-5.4 3.6/266=94, 3.6/71=90, 887/271=50, 2392/270=7 Violated in 0 structures by 0.00 A. Peak 79 from c13ar.peaks (8.39, 7.02, 132.31 ppm; 4.56 A): 0 out of 2 assignments used, quality = 0.00: H ARG 48 + QD PHE 50 far 0 76 0 - 6.7-7.2 H ALA 55 + QD PHE 50 far 0 99 0 - 9.9-10.4 Violated in 20 structures by 2.34 A. Peak 80 from c13ar.peaks (8.15, 7.02, 132.31 ppm; 4.61 A): 0 out of 4 assignments used, quality = 0.00: H GLN 64 + QD PHE 50 far 0 87 0 - 5.8-6.4 HE1 HIS 51 + QD PHE 50 far 0 97 0 - 6.3-6.9 H LEU 62 + QD PHE 50 far 0 65 0 - 6.6-6.9 H LEU 93 + QD PHE 50 far 0 95 0 - 7.1-7.9 Violated in 20 structures by 0.68 A. Peak 81 from c13ar.peaks (4.14, 7.02, 132.31 ppm; 3.14 A): 1 out of 2 assignments used, quality = 0.94: HA PHE 50 + QD PHE 50 OK 94 100 100 94 2.7-3.1 3.7=59, 796/75=38, 2035/281=22, ~772=19...(12) HA GLN 64 - QD PHE 50 far 0 83 0 - 5.6-6.4 Violated in 0 structures by 0.00 A. Peak 82 from c13ar.peaks (4.46, 7.02, 132.31 ppm; 4.38 A): 0 out of 0 assignments used, quality = 0.00: Peak 83 from c13ar.peaks (3.96, 7.02, 132.31 ppm; 4.01 A): 0 out of 5 assignments used, quality = 0.00: HA GLN 91 + QD PHE 50 far 0 96 0 - 5.6-6.7 HA ARG 46 + QD PHE 50 far 0 76 0 - 6.5-7.5 HA LEU 89 + QD PHE 50 far 0 78 0 - 8.6-9.9 HA PRO 112 + QD PHE 50 far 0 78 0 - 9.5-10.2 HA GLN 59 + QD PHE 50 far 0 100 0 - 9.6-10.0 Violated in 20 structures by 1.55 A. Peak 84 from c13ar.peaks (3.98, 7.29, 130.75 ppm; 5.28 A increased from 4.45 A): 1 out of 5 assignments used, quality = 0.95: HA PHE 92 + QE PHE 50 OK 95 96 100 100 3.8-5.0 3240/2.2=85, 2394/271=83, 3232/267=64, 3229/272=63 HA GLN 91 - QE PHE 50 far 0 97 0 - 7.2-8.4 HA GLN 59 - QE PHE 50 far 0 71 0 - 7.8-8.3 HA ARG 46 - QE PHE 50 far 0 100 0 - 8.6-9.6 HA PRO 112 - QE PHE 50 far 0 100 0 - 9.1-10.0 Violated in 0 structures by 0.00 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 3.1-3.8 1150=87, 3.0/87=55, 3155/88=51, 4.9/295=44...(10) Violated in 0 structures by 0.00 A. Peak 86 from c13ar.peaks (8.58, 7.18, 129.20 ppm; 4.68 A): 0 out of 1 assignment used, quality = 0.00: H CYS 69 + HZ PHE 47 far 0 96 0 - 5.4-6.5 Violated in 20 structures by 1.20 A. Peak 87 from c13ar.peaks (3.97, 7.18, 129.20 ppm; 4.98 A increased from 4.42 A): 1 out of 3 assignments used, quality = 0.98: HA GLN 91 + HZ PHE 47 OK 98 100 100 98 4.4-5.1 3.0/85=76, 4.0/295=67, ~98=49, 2.5/288=45 HA PHE 92 - HZ PHE 47 far 0 73 0 - 6.7-7.5 HA PRO 112 - HZ PHE 47 far 0 97 0 - 8.1-9.1 Violated in 2 structures by 0.01 A. Peak 88 from c13ar.peaks (3.73, 7.18, 129.20 ppm; 3.37 A): 1 out of 3 assignments used, quality = 0.94: HA VAL 88 + HZ PHE 47 OK 94 96 100 99 2.1-2.9 3153=56, 95/2.2=51, 3.2/294=44, 3.0/321=35...(13) HA3 GLY 94 - HZ PHE 47 far 0 60 0 - 7.9-8.8 HA LEU 93 - HZ PHE 47 far 0 73 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 90 from c13ar.peaks (7.38, 7.18, 129.20 ppm; 2.98 A): 1 out of 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 - 5.2-6.3 HZ2 TRP 72 - HZ PHE 47 far 0 90 0 - 7.5-8.7 H GLU 67 - HZ PHE 47 far 0 99 0 - 8.2-9.0 Violated in 0 structures by 0.00 A. Peak 91 from c13ar.peaks (8.59, 7.37, 131.27 ppm; 4.55 A increased from 4.28 A): 1 out of 1 assignment used, quality = 0.89: H CYS 69 + QE PHE 47 OK 89 100 90 99 3.8-4.9 96/2.2=81, 986/311=56, 984/312=49, 199=42...(6) Violated in 2 structures by 0.04 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 - 8.1-9.1 Violated in 20 structures by 4.10 A. Peak 93 from c13ar.peaks (3.94, 7.37, 131.27 ppm; 4.23 A): 1 out of 3 assignments used, quality = 0.63: HA LEU 65 + QE PHE 47 OK 63 63 100 100 2.9-4.0 102/2.2=74, 3.0/315=67, 3.7/319=61, 4.3/317=52...(9) HA GLN 91 - QE PHE 47 far 0 73 0 - 4.4-5.2 HA LEU 89 - QE PHE 47 far 0 97 0 - 6.5-7.2 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 = 0.96: HA VAL 88 + QE PHE 47 OK 96 96 100 100 2.0-3.0 88/2.2=82, 3154=76, 3.2/316=57, 3.2/2762=43...(15) HA3 GLY 94 - QE PHE 47 far 0 60 0 - 7.4-8.4 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 = 0.89: H CYS 69 + QD PHE 47 OK 89 97 93 100 2.3-4.2 200=76, 91/2.2=59, 4.3/301=48, 4.3/2523=38...(10) H LEU 65 - QD PHE 47 far 0 60 0 - 5.0-5.8 Violated in 2 structures by 0.02 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 = 0.70: H ARG 70 + QD PHE 47 OK 70 100 70 100 4.9-6.2 194/96=83, 4.3/2547=59, 4.3/2542=57, 7.4/306=38...(8) H LEU 73 - QD PHE 47 far 0 60 0 - 6.2-7.0 H GLU 41 - QD PHE 47 far 0 100 0 - 9.6-10.3 Violated in 7 structures by 0.12 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 98 4.1-4.6 1150/2.2=51, ~87=38, 4.6/425=38, 3155/95=38...(10) H ARG 70 - QE PHE 47 far 0 90 0 - 5.7-6.7 Violated in 0 structures by 0.00 A. Peak 99 from c13ar.peaks (7.37, 7.24, 132.05 ppm; 2.76 A): 1 out of 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 - 4.4-5.3 H GLU 67 - QD PHE 47 far 0 85 0 - 5.1-6.7 HZ2 TRP 72 - QD PHE 47 far 0 100 0 - 5.8-6.9 H TRP 72 - QD PHE 47 far 0 76 0 - 6.3-6.8 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 1 assignment used, quality = 1.00: QD PHE 47 + QE PHE 47 OK 100 100 100 100 2.2-2.2 2.2=100 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 = 0.97: HA PHE 47 + QD PHE 47 OK 97 98 100 99 2.5-3.1 3.7=85, 3.0/131=42, 2379/303=33, 3.6/137=33...(12) HA GLU 41 - QD PHE 47 far 0 63 0 - 7.5-8.5 Violated in 0 structures by 0.00 A. Peak 102 from c13ar.peaks (3.94, 7.24, 132.05 ppm; 4.08 A): 1 out of 3 assignments used, quality = 0.76: HA LEU 65 + QD PHE 47 OK 76 76 100 100 2.4-3.2 93/2.2=66, 3.7/303=59, 3.0/302=58, 2386=55...(9) HA GLN 91 - QD PHE 47 far 0 60 0 - 5.7-6.4 HA LEU 89 - QD PHE 47 far 0 100 0 - 8.6-9.3 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 5 assignments used, quality = 0.00: HA ARG 66 + QD PHE 47 far 0 81 0 - 4.8-5.8 HA LEU 45 + QD PHE 47 far 0 90 0 - 5.1-5.6 HA LEU 84 + QD PHE 47 far 0 90 0 - 6.4-6.9 HA LEU 62 + QD PHE 47 far 0 100 0 - 6.6-7.5 HA3 GLY 94 + QD PHE 47 far 0 78 0 - 8.7-9.5 Violated in 20 structures by 0.36 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 2 assignments used, quality = 1.00: QE PHE 92 + QD PHE 92 OK 100 100 100 100 2.2-2.2 2.2=100 HD2 HIS 51 - QD PHE 92 far 0 89 0 - 8.5-9.5 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 3 assignments used, quality = 1.00: H LEU 93 + QD PHE 92 OK 100 100 100 100 2.8-3.3 440=100, 444/2.4=81, 3294/3289=50, 421/4.5=49...(18) H LEU 62 + QD PHE 92 OK 83 98 85 100 3.3-4.4 186=74, 882/144=66, 187/2.2=60, 888/147=55...(9) H GLN 64 - QD PHE 92 far 0 100 0 - 6.3-7.2 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 8 assignments used, quality = 0.88: HA LEU 62 + QD PHE 92 OK 67 100 68 99 3.5-4.2 1852=58, 147/147=56, 2368/2395=47, 3.0/186=47...(9) HA LEU 93 + QD PHE 92 OK 65 65 100 99 2.7-3.6 3.0/440=59, 112/2.2=50, 3.9/3289=46, 3332/148=39...(12) HA GLU 113 - QD PHE 92 far 0 85 0 - 5.6-6.5 HD3 PRO 112 - QD PHE 92 far 0 65 0 - 6.3-7.4 HA2 GLY 94 - QD PHE 92 far 0 98 0 - 6.9-7.6 HA3 GLY 94 - QD PHE 92 far 0 78 0 - 6.9-7.4 HA VAL 104 - QD PHE 92 far 0 87 0 - 8.1-8.9 HA ARG 66 - QD PHE 92 far 0 81 0 - 8.7-9.5 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 7 assignments used, quality = 0.97: HA PHE 92 + QD PHE 92 OK 94 96 100 99 2.5-3.0 3.7=75, 2394/2395=40, 3.6/440=37, 3.0/129=36...(13) HA PRO 112 + QD PHE 92 OK 41 100 48 87 2.9-4.4 3742/1687=42, 2289/147=38, 3744/3200=32, 3743/2760=21...(8) HA GLN 59 - QD PHE 92 far 0 71 0 - 5.5-6.3 HA GLN 91 - QD PHE 92 far 0 97 0 - 6.6-6.7 HB3 SER 111 - QD PHE 92 far 0 95 0 - 7.8-9.0 HA ILE 100 - QD PHE 92 far 0 57 0 - 9.3-10.1 HA GLN 105 - QD PHE 92 far 0 99 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 109 from c13ar.peaks (6.55, 7.05, 131.01 ppm; 4.04 A): 1 out of 1 assignment used, quality = 0.93: QE TYR 52 + QE PHE 92 OK 93 93 100 100 2.9-3.8 115/2.2=64, 1664/1666=49, 240/167=47, 238/3977=43...(12) Violated in 0 structures by 0.00 A. Peak 110 from c13ar.peaks (4.63, 7.05, 131.01 ppm; 4.46 A): 1 out of 1 assignment used, quality = 0.87: HA PRO 58 + QE PHE 92 OK 87 87 100 100 2.0-2.5 2.3/159=81, 2.3/156=77, 116/2.2=68, 1605/1666=67...(14) Violated in 0 structures by 0.00 A. Peak 111 from c13ar.peaks (3.97, 7.05, 131.01 ppm; 3.44 A): 0 out of 8 assignments used, quality = 0.00: HA PRO 112 + QE PHE 92 far 0 97 0 - 4.5-5.6 HA PHE 92 + QE PHE 92 far 0 73 0 - 4.5-4.8 HA GLN 59 + QE PHE 92 far 0 95 0 - 4.7-5.2 HB3 SER 111 + QE PHE 92 far 0 71 0 - 8.4-9.5 HA GLN 91 + QE PHE 92 far 0 100 0 - 8.6-8.7 QA GLY 121 + QE PHE 92 far 0 99 0 - 8.8-9.1 QA GLY 127 + QE PHE 92 far 0 100 0 - 8.9-17.9 HA GLN 105 + QE PHE 92 far 0 100 0 - 9.5-10.2 Violated in 20 structures by 0.58 A. Peak 112 from c13ar.peaks (3.78, 7.05, 131.01 ppm; 4.85 A increased from 4.08 A): 1 out of 7 assignments used, quality = 0.65: HA LEU 93 + QE PHE 92 OK 65 65 100 99 4.0-4.9 3.9/164=73, 3332/165=55, ~440=52, 107/2.2=45...(8) HA LEU 62 - QE PHE 92 far 2 100 3 - 4.9-5.7 HA GLU 113 - QE PHE 92 far 0 85 0 - 5.4-6.4 HA VAL 104 - QE PHE 92 far 0 87 0 - 7.0-7.9 HD3 PRO 112 - QE PHE 92 far 0 65 0 - 7.8-8.8 HA2 GLY 94 - QE PHE 92 far 0 98 0 - 8.3-9.0 HA3 GLY 94 - QE PHE 92 far 0 78 0 - 8.6-9.1 Violated in 1 structures by 0.00 A. Peak 113 from c13ar.peaks (7.05, 6.89, 128.40 ppm; 3.00 A): 1 out of 1 assignment used, quality = 1.00: QE PHE 92 + HZ PHE 92 OK 100 100 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 114 from c13ar.peaks (6.90, 7.05, 131.01 ppm; 2.40 A): 2 out of 5 assignments used, quality = 1.00: HZ PHE 92 + QE PHE 92 OK 99 99 100 100 2.2-2.2 2.2=100 QD PHE 92 + QE PHE 92 OK 87 87 100 100 2.2-2.2 2.2=100 HE22 GLN 59 - QE PHE 92 far 0 93 0 - 5.4-6.3 HE22 GLN 107 - QE PHE 92 far 0 100 0 - 8.9-9.9 HE22 GLN 64 - QE PHE 92 far 0 60 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 115 from c13ar.peaks (6.55, 6.89, 128.40 ppm; 4.30 A): 1 out of 1 assignment used, quality = 0.93: QE TYR 52 + HZ PHE 92 OK 93 93 100 100 2.9-4.3 109/2.2=77, 3974/181=54, 46/116=53, 240/183=50...(11) Violated in 1 structures by 0.00 A. Peak 116 from c13ar.peaks (4.62, 6.89, 128.40 ppm; 4.37 A): 1 out of 1 assignment used, quality = 0.99: HA PRO 58 + HZ PHE 92 OK 99 99 100 100 2.7-3.5 2.3/170=86, 2.3/168=86, 110/2.2=63, 46/115=55...(12) Violated in 0 structures by 0.00 A. Peak 117 from c13ar.peaks (3.93, 6.89, 128.40 ppm; 3.47 A): 1 out of 4 assignments used, quality = 0.97: HA ALA 116 + HZ PHE 92 OK 97 97 100 100 2.0-2.7 2.1/176=58, 3892=53, 2136/168=34, ~162=33...(17) HA GLN 59 - HZ PHE 92 far 0 81 0 - 5.3-6.2 HA ALA 115 - HZ PHE 92 far 0 100 0 - 5.5-6.4 HA LEU 89 - HZ PHE 92 far 0 100 0 - 7.8-8.6 Violated in 0 structures by 0.00 A. Peak 119 from c13ar.peaks (7.12, 7.36, 113.93 ppm; 4.37 A increased from 3.68 A): 1 out of 2 assignments used, quality = 0.89: HZ3 TRP 72 + HZ2 TRP 72 OK 89 89 100 100 4.3-4.3 4.3=100 HE3 TRP 72 - HZ2 TRP 72 far 0 100 0 - 5.0-5.0 Violated in 0 structures by 0.00 A. Peak 120 from c13ar.peaks (4.51, 7.40, 125.83 ppm; 3.94 A): 0 out of 1 assignment used, quality = 0.00: HA LEU 87 + HH2 TRP 72 far 0 96 0 - 4.9-5.3 Violated in 20 structures by 1.13 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 - 7.2-7.6 Violated in 20 structures by 2.99 A. Peak 122 from c13ar.peaks (3.31, 7.11, 120.14 ppm; 3.77 A): 1 out of 1 assignment used, quality = 0.95: HB2 TRP 72 + HE3 TRP 72 OK 95 97 100 99 2.4-2.5 1.8/124=72, 4.2=71, 212/2.5=34, 2638/123=31...(10) 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 = 0.91: HA CYS 69 + HE3 TRP 72 OK 91 98 100 93 1.8-2.3 213/2.5=58, 2553/124=38, 2638/122=35, 3.6/136=32...(7) Violated in 0 structures by 0.00 A. Peak 124 from c13ar.peaks (2.77, 7.11, 120.14 ppm; 3.85 A): 1 out of 1 assignment used, quality = 0.98: HB3 TRP 72 + HE3 TRP 72 OK 98 99 100 100 3.6-3.8 1.8/122=77, 4.2=76, 2553/123=36, ~212=32...(13) Violated in 1 structures by 0.00 A. Peak 125 from c13ar.peaks (1.62, 7.11, 120.14 ppm; 5.09 A increased from 4.53 A): 1 out of 6 assignments used, quality = 0.97: QB ALA 43 + HE3 TRP 72 OK 97 98 100 99 4.2-4.9 1629/4.2=73, 2635/122=62, 1632/5.1=60, 1652/6.0=45...(6) QG ARG 48 - HE3 TRP 72 far 5 100 5 - 5.1-8.4 QG ARG 46 - HE3 TRP 72 far 0 60 0 - 6.5-9.8 HG LEU 45 - HE3 TRP 72 far 0 100 0 - 8.4-10.1 QG ARG 66 - HE3 TRP 72 far 0 65 0 - 9.0-9.7 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=96, 3250/2.4=78, 3.0/108=57, 4.7/440=49...(17) Violated in 0 structures by 0.00 A. Peak 130 from c13ar.peaks (7.76, 7.05, 131.01 ppm; 4.78 A increased from 4.49 A): 2 out of 4 assignments used, quality = 0.71: H ALA 61 + QE PHE 92 OK 57 57 100 100 3.8-4.8 2.9/158=90, ~144=55, 4.6/132=52, 869=45...(11) H ALA 117 + QE PHE 92 OK 32 100 33 100 4.7-5.8 1294/162=76, 533/964=60, 1295/1688=59, 1290/156=47...(9) H GLY 94 - QE PHE 92 far 0 90 0 - 6.8-7.4 H GLU 90 - QE PHE 92 far 0 96 0 - 8.7-9.2 Violated in 0 structures by 0.00 A. Peak 131 from c13ar.peaks (7.88, 7.05, 131.01 ppm; 4.86 A increased from 4.57 A): 1 out of 1 assignment used, quality = 0.68: H VAL 119 + QE PHE 92 OK 68 68 100 100 4.4-4.9 4.0/163=73, 582=65, 4.0/3977=60, 4.0/157=45...(12) Violated in 0 structures by 0.00 A. Peak 132 from c13ar.peaks (8.11, 7.05, 131.01 ppm; 4.42 A): 1 out of 4 assignments used, quality = 0.99: H LEU 62 + QE PHE 92 OK 99 99 100 100 3.3-4.3 187=83, 882/1666=75, 186/2.2=68, 888/166=49...(12) H LEU 93 - QE PHE 92 far 0 78 0 - 5.0-5.4 H GLN 64 - QE PHE 92 far 0 89 0 - 7.1-7.9 H ALA 102 - QE PHE 92 far 0 57 0 - 9.5-10.6 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 4 assignments used, quality = 0.98: H ALA 116 + QE PHE 92 OK 97 97 100 100 2.9-4.3 964=82, 2.9/162=80, 982/1688=75, ~117=53...(15) H GLN 59 + QE PHE 92 OK 32 99 33 100 4.6-5.1 4.1/159=62, 3.6/110=62, 4.1/156=59, 840/162=48...(10) H GLN 101 - QE PHE 92 far 0 100 0 - 7.6-8.8 H LEU 89 - QE PHE 92 far 0 96 0 - 8.4-8.8 Violated in 0 structures by 0.00 A. Peak 134 from c13ar.peaks (9.93, 7.40, 125.83 ppm; 5.16 A increased from 4.58 A): 1 out of 1 assignment used, quality = 0.45: HE ARG 48 + HH2 TRP 72 OK 45 100 100 45 3.4-5.2 1345=34, 2.9/1988=15 Violated in 4 structures by 0.00 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; 5.50 A increased from 4.59 A): 1 out of 2 assignments used, quality = 0.90: H ARG 70 + HE3 TRP 72 OK 90 100 95 95 4.9-5.5 3.6/123=86, 991/208=53, 222/8.8=23 H GLU 41 - HE3 TRP 72 far 0 100 0 - 8.5-9.0 Violated in 1 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 - 8.1-8.8 H CYS 49 + HE3 TRP 72 far 0 90 0 - 8.4-8.9 Violated in 20 structures by 2.98 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 0 assignments used, quality = 0.00: Peak 140 from c13ar.peaks (6.56, 6.92, 131.53 ppm; 5.50 A increased from 4.66 A): 1 out of 1 assignment used, quality = 0.87: QE TYR 52 + QD PHE 92 OK 87 92 95 100 5.0-5.6 109/2.2=98, 115/3.8=79, 1664/144=73, 240/153=67...(6) Violated in 11 structures by 0.04 A. Peak 141 from c13ar.peaks (3.08, 6.92, 131.53 ppm; 3.42 A): 1 out of 2 assignments used, quality = 0.83: HB2 PHE 92 + QD PHE 92 OK 83 83 100 100 2.3-2.4 2.4=100 HD2 ARG 66 - QD PHE 92 far 0 99 0 - 9.6-11.3 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 5 assignments used, quality = 0.00: HB VAL 88 + QD PHE 92 far 0 100 0 - 5.1-6.8 HG3 GLU 60 + QD PHE 92 far 0 63 0 - 8.2-9.0 QB GLN 107 + QD PHE 92 far 0 65 0 - 8.6-11.0 HB2 LEU 87 + QD PHE 92 far 0 100 0 - 9.4-10.0 QG GLU 99 + QD PHE 92 far 0 96 0 - 9.9-11.6 Violated in 20 structures by 1.24 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 7 assignments used, quality = 0.87: QB ALA 61 + QD PHE 92 OK 87 89 100 98 2.2-3.2 158/2.2=71, 1598/2395=34, 882/186=33, 1595/147=29...(12) HB2 LEU 93 - QD PHE 92 poor 19 83 23 - 3.0-4.6 HB3 PRO 112 - QD PHE 92 far 0 100 0 - 4.1-5.5 HG LEU 118 - QD PHE 92 far 0 73 0 - 6.4-6.9 HB3 PRO 109 - QD PHE 92 far 0 73 0 - 6.5-7.3 HB3 GLU 113 - QD PHE 92 far 0 99 0 - 7.7-8.7 HG LEU 122 - QD PHE 92 far 0 73 0 - 9.7-10.2 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 3 assignments used, quality = 0.98: QB ALA 115 + QD PHE 92 OK 97 99 100 98 2.0-2.7 1687=74, 1688/2.2=53, 1679/148=25, 1678/147=24...(13) HG LEU 62 + QD PHE 92 OK 39 83 48 98 2.3-5.1 2.1/147=54, ~2309=25, ~166=24, 4.3/1852=23...(17) QB ALA 55 - QD PHE 92 far 0 83 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 147 from c13ar.peaks (0.29, 6.92, 131.53 ppm; 3.74 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 62 + QD PHE 92 OK 100 100 100 100 2.5-3.6 2308=96, 2309/2.2=50, 2361/2395=44, 3238/2.4=40...(21) Violated in 0 structures by 0.00 A. Peak 148 from c13ar.peaks (0.54, 6.92, 131.53 ppm; 3.90 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + QD PHE 92 OK 100 100 100 100 2.4-3.7 3353=79, 165/2.2=70, 3318/3289=54, 2.1/153=49...(18) Violated in 0 structures by 0.00 A. Peak 149 from c13ar.peaks (0.77, 6.92, 131.53 ppm; 3.14 A): 2 out of 2 assignments used, quality = 0.94: QD1 LEU 65 + QD PHE 92 OK 80 83 100 97 2.3-3.2 2395=52, 3233/2.4=35, 2261/147=34, 2394/3.7=30...(15) QD2 LEU 93 + QD PHE 92 OK 69 73 100 94 2.0-3.1 164/2.2=52, 3289=36, 3318/148=31, 767/440=30...(11) Violated in 0 structures by 0.00 A. Peak 150 from c13ar.peaks (0.91, 6.92, 131.53 ppm; 3.72 A): 0 out of 8 assignments used, quality = 0.00: QG1 VAL 88 + QD PHE 92 far 3 100 3 - 3.8-5.1 QD1 LEU 93 + QD PHE 92 far 2 63 3 - 3.8-4.9 QD1 LEU 118 + QD PHE 92 far 0 71 0 - 5.3-6.0 QG2 ILE 100 + QD PHE 92 far 0 99 0 - 5.4-6.3 HB3 LEU 96 + QD PHE 92 far 0 95 0 - 5.9-6.9 QD2 LEU 118 + QD PHE 92 far 0 99 0 - 6.1-6.7 QD1 ILE 100 + QD PHE 92 far 0 65 0 - 6.7-8.0 QD2 LEU 86 + QD PHE 92 far 0 89 0 - 9.7-10.5 Violated in 11 structures by 0.11 A. Peak 151 from c13ar.peaks (1.07, 6.92, 131.53 ppm; 4.65 A increased from 4.13 A): 1 out of 2 assignments used, quality = 0.65: QG1 VAL 119 + QD PHE 92 OK 65 65 100 99 4.0-4.4 3973/2.2=61, 3319/148=55, ~3977=52, 3972/3.8=47...(8) QD1 LEU 68 - QD PHE 92 far 0 83 0 - 7.2-8.7 Violated in 0 structures by 0.00 A. Peak 152 from c13ar.peaks (2.08, 6.92, 131.53 ppm; 4.22 A): 0 out of 8 assignments used, quality = 0.00: HB2 PRO 112 + QD PHE 92 far 2 93 3 - 4.3-5.5 HB3 PRO 58 + QD PHE 92 far 0 98 0 - 4.8-5.5 HG2 PRO 109 + QD PHE 92 far 0 78 0 - 5.3-6.3 QB GLU 114 + QD PHE 92 far 0 57 0 - 6.2-7.1 QB GLN 59 + QD PHE 92 far 0 68 0 - 7.0-7.6 HB2 GLN 101 + QD PHE 92 far 0 65 0 - 9.0-10.0 HG3 PRO 97 + QD PHE 92 far 0 90 0 - 9.0-9.7 QB GLN 105 + QD PHE 92 far 0 97 0 - 9.6-10.3 Violated in 12 structures by 0.10 A. Peak 153 from c13ar.peaks (-0.07, 6.92, 131.53 ppm; 4.82 A increased from 4.53 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 96 + QD PHE 92 OK 99 99 100 100 3.5-4.7 2.1/148=93, 167/2.2=87, 183/3.8=65, ~165=64...(11) Violated in 0 structures by 0.00 A. Peak 154 from c13ar.peaks (3.08, 7.05, 131.01 ppm; 4.49 A increased from 3.78 A): 1 out of 1 assignment used, quality = 0.83: HB2 PHE 92 + QE PHE 92 OK 83 83 100 100 4.4-4.4 4.4=100 Violated in 0 structures by 0.00 A. Peak 155 from c13ar.peaks (3.21, 7.05, 131.01 ppm; 4.47 A): 0 out of 2 assignments used, quality = 0.00: HD3 PRO 97 + QE PHE 92 far 0 65 0 - 6.0-7.1 QD ARG 124 + QE PHE 92 far 0 96 0 - 9.5-14.6 Violated in 20 structures by 2.20 A. Peak 156 from c13ar.peaks (2.39, 7.05, 131.01 ppm; 4.20 A): 1 out of 5 assignments used, quality = 1.00: HB2 PRO 58 + QE PHE 92 OK 100 100 100 100 2.6-3.4 168/2.2=83, 1.8/159=82, 2.3/110=64, 2170=62...(19) HG2 GLN 101 - QE PHE 92 far 0 92 0 - 6.5-8.0 HG2 GLU 60 - QE PHE 92 far 0 89 0 - 7.7-8.6 HG2 GLU 114 - QE PHE 92 far 0 100 0 - 8.7-9.8 QG GLN 105 - QE PHE 92 far 0 97 0 - 9.3-10.6 Violated in 0 structures by 0.00 A. Peak 157 from c13ar.peaks (2.28, 7.05, 131.01 ppm; 4.81 A increased from 4.05 A): 2 out of 9 assignments used, quality = 0.99: HB VAL 119 + QE PHE 92 OK 98 98 100 100 3.5-4.8 2.1/163=96, 2.1/3977=82, 3966/2.2=76, ~174=68...(11) HG2 PRO 58 + QE PHE 92 OK 24 87 28 100 4.5-5.2 2.3/159=88, 2.3/156=85, ~170=64, ~168=63...(14) QG GLU 54 - QE PHE 92 far 0 92 0 - 5.8-7.0 HB2 GLN 64 - QE PHE 92 far 0 100 0 - 7.5-8.8 QB GLN 107 - QE PHE 92 far 0 83 0 - 7.8-10.1 HG2 PRO 97 - QE PHE 92 far 0 100 0 - 7.8-8.9 HG3 GLU 114 - QE PHE 92 far 0 98 0 - 8.3-9.3 QG GLU 125 - QE PHE 92 far 0 71 0 - 8.5-15.5 HB2 LEU 89 - QE PHE 92 far 0 95 0 - 8.6-9.3 Violated in 0 structures by 0.00 A. Peak 158 from c13ar.peaks (1.91, 7.05, 131.01 ppm; 3.31 A): 1 out of 9 assignments used, quality = 0.87: QB ALA 61 + QE PHE 92 OK 87 89 100 98 2.0-2.8 1666=71, 144/2.2=59, 882/132=31, 171/2.2=30...(11) HG LEU 118 - QE PHE 92 far 0 73 0 - 4.6-5.3 HB2 LEU 93 - QE PHE 92 far 0 83 0 - 4.8-6.6 HB3 PRO 112 - QE PHE 92 far 0 100 0 - 5.9-7.0 HB3 PRO 109 - QE PHE 92 far 0 73 0 - 6.5-7.4 HB3 GLU 113 - QE PHE 92 far 0 99 0 - 7.4-8.4 HG LEU 122 - QE PHE 92 far 0 73 0 - 7.7-8.3 HB3 ARG 103 - QE PHE 92 far 0 99 0 - 8.6-11.0 HB3 GLU 125 - QE PHE 92 far 0 71 0 - 9.4-15.9 Violated in 0 structures by 0.00 A. Peak 159 from c13ar.peaks (2.09, 7.05, 131.01 ppm; 3.99 A): 1 out of 8 assignments used, quality = 0.92: HB3 PRO 58 + QE PHE 92 OK 92 92 100 100 2.5-3.4 170/2.2=78, 1.8/156=70, 2.3/110=58, ~168=52...(18) HG2 PRO 109 - QE PHE 92 far 0 90 0 - 5.1-6.7 HB2 PRO 112 - QE PHE 92 far 0 99 0 - 5.5-6.6 QB GLN 59 - QE PHE 92 far 0 83 0 - 6.0-6.4 QB GLU 114 - QE PHE 92 far 0 73 0 - 6.1-7.1 HG3 PRO 97 - QE PHE 92 far 0 97 0 - 8.0-8.9 QG PRO 126 - QE PHE 92 far 0 78 0 - 8.9-16.2 QB GLN 105 - QE PHE 92 far 0 100 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 160 from c13ar.peaks (1.62, 7.05, 131.01 ppm; 4.22 A): 0 out of 1 assignment used, quality = 0.00: QB ALA 95 + QE PHE 92 far 0 98 0 - 5.3-5.9 Violated in 20 structures by 1.42 A. Peak 162 from c13ar.peaks (1.26, 7.05, 131.01 ppm; 3.86 A): 1 out of 3 assignments used, quality = 0.90: QB ALA 116 + QE PHE 92 OK 90 90 100 100 2.8-3.4 176/2.2=70, 1657=54, ~117=45, 1620/159=44...(20) QG2 THR 56 - QE PHE 92 far 0 83 0 - 5.2-6.0 HG3 GLN 91 - QE PHE 92 far 0 90 0 - 6.9-10.1 Violated in 0 structures by 0.00 A. Peak 163 from c13ar.peaks (1.10, 7.05, 131.01 ppm; 3.55 A): 1 out of 2 assignments used, quality = 1.00: QG1 VAL 119 + QE PHE 92 OK 100 100 100 100 2.0-2.7 3973=95, 174/2.2=67, 3951/165=47, 2.1/3977=45...(18) QG2 VAL 88 - QE PHE 92 far 0 90 0 - 7.4-8.1 Violated in 0 structures by 0.00 A. Peak 164 from c13ar.peaks (0.77, 7.05, 131.01 ppm; 3.57 A increased from 3.36 A): 1 out of 2 assignments used, quality = 0.55: QD2 LEU 93 + QE PHE 92 OK 55 60 100 92 2.5-3.5 3318/165=36, 149/2.2=35, 3290=32, 3.9/112=29...(8) QD1 LEU 65 - QE PHE 92 far 0 92 0 - 4.0-4.8 Violated in 2 structures by 0.00 A. Peak 165 from c13ar.peaks (0.54, 7.05, 131.01 ppm; 3.82 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + QE PHE 92 OK 100 100 100 100 2.2-3.4 148/2.2=66, 3354=64, 2.1/167=63, 3951/163=59...(17) Violated in 0 structures by 0.00 A. Peak 166 from c13ar.peaks (0.29, 7.05, 131.01 ppm; 4.63 A increased from 3.90 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 62 + QE PHE 92 OK 100 100 100 100 3.6-4.6 2309=93, 147/2.2=90, 1618/162=61, 1595/1666=60...(20) Violated in 1 structures by 0.00 A. Peak 167 from c13ar.peaks (-0.07, 7.05, 131.01 ppm; 4.10 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 96 + QE PHE 92 OK 100 100 100 100 2.9-3.9 3349=89, 2.1/165=78, 3949/163=65, 183/2.2=62...(15) Violated in 0 structures by 0.00 A. Peak 168 from c13ar.peaks (2.39, 6.89, 128.40 ppm; 3.63 A): 1 out of 3 assignments used, quality = 1.00: HB2 PRO 58 + HZ PHE 92 OK 100 100 100 100 2.1-2.6 1.8/170=73, 156/2.2=54, 2.3/116=49, ~159=39...(16) HG2 GLN 101 - HZ PHE 92 far 0 92 0 - 8.4-9.9 HG2 GLU 60 - HZ PHE 92 far 0 89 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 169 from c13ar.peaks (2.28, 6.89, 128.40 ppm; 4.20 A increased from 3.74 A): 2 out of 7 assignments used, quality = 0.97: HG2 PRO 58 + HZ PHE 92 OK 85 87 98 100 3.8-4.2 2.3/170=82, 2.3/168=81, 3.8/116=49, ~159=46...(14) HB VAL 119 + HZ PHE 92 OK 81 98 83 100 2.7-4.3 2.1/174=87, 2.1/181=82, 3966=71, ~163=53...(11) QG GLU 54 - HZ PHE 92 far 0 92 0 - 6.0-7.1 QG GLU 125 - HZ PHE 92 far 0 71 0 - 8.4-16.3 HG2 PRO 97 - HZ PHE 92 far 0 100 0 - 8.5-9.6 QB GLN 107 - HZ PHE 92 far 0 83 0 - 9.5-11.9 HG3 GLU 114 - HZ PHE 92 far 0 98 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 170 from c13ar.peaks (2.09, 6.89, 128.40 ppm; 3.61 A): 1 out of 7 assignments used, quality = 0.92: HB3 PRO 58 + HZ PHE 92 OK 92 92 100 100 2.0-2.3 1.8/168=72, 159/2.2=58, 2174=51, 2.3/116=48...(17) QB GLN 59 - HZ PHE 92 far 0 83 0 - 6.5-7.2 HB2 PRO 112 - HZ PHE 92 far 0 99 0 - 6.9-8.1 HG2 PRO 109 - HZ PHE 92 far 0 90 0 - 7.4-9.1 QB GLU 114 - HZ PHE 92 far 0 73 0 - 7.7-8.5 HG3 PRO 97 - HZ PHE 92 far 0 97 0 - 8.4-9.5 QG PRO 126 - HZ PHE 92 far 0 78 0 - 8.9-17.3 Violated in 0 structures by 0.00 A. Peak 171 from c13ar.peaks (1.91, 6.89, 128.40 ppm; 4.94 A increased from 4.16 A): 1 out of 9 assignments used, quality = 0.89: QB ALA 61 + HZ PHE 92 OK 89 89 100 100 4.1-4.9 158/2.2=99, 144/3.8=78, 1605/116=63, 1664/115=54...(9) HG LEU 118 - HZ PHE 92 far 0 73 0 - 5.7-6.5 HB2 LEU 93 - HZ PHE 92 far 0 83 0 - 7.1-8.6 HB3 PRO 112 - HZ PHE 92 far 0 100 0 - 7.6-8.7 HG LEU 122 - HZ PHE 92 far 0 73 0 - 7.8-8.5 HB3 GLU 113 - HZ PHE 92 far 0 99 0 - 8.2-9.4 HB3 PRO 109 - HZ PHE 92 far 0 73 0 - 8.6-9.4 HB3 GLU 125 - HZ PHE 92 far 0 71 0 - 9.1-16.5 HB3 ARG 103 - HZ PHE 92 far 0 99 0 - 9.9-12.5 Violated in 2 structures by 0.00 A. Peak 174 from c13ar.peaks (1.10, 6.89, 128.40 ppm; 3.50 A): 1 out of 2 assignments used, quality = 1.00: QG1 VAL 119 + HZ PHE 92 OK 100 100 100 100 1.9-3.4 3972=88, 163/2.2=64, 2.1/181=61, 2.1/3966=40...(16) QG2 VAL 88 - HZ PHE 92 far 0 90 0 - 9.2-9.9 Violated in 0 structures by 0.00 A. Peak 176 from c13ar.peaks (1.26, 6.89, 128.40 ppm; 3.81 A): 1 out of 3 assignments used, quality = 0.90: QB ALA 116 + HZ PHE 92 OK 90 90 100 100 2.4-3.5 2.1/117=77, 162/2.2=67, 1620/170=48, 2132/168=41...(14) QG2 THR 56 - HZ PHE 92 far 0 83 0 - 6.7-7.5 HG3 GLN 91 - HZ PHE 92 far 0 90 0 - 8.9-12.3 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): 2 out of 2 assignments used, quality = 1.00: QB ALA 115 + HZ PHE 92 OK 100 100 100 100 3.8-4.6 1688/2.2=93, 1687/3.8=72, 4.6/176=58, 5.0/117=55...(6) HG LEU 62 + HZ PHE 92 OK 22 92 25 97 4.3-6.2 ~2309=54, ~166=53, ~2302=49, 2298/3.8=34...(7) Violated in 0 structures by 0.00 A. Peak 180 from c13ar.peaks (1.41, 7.05, 131.01 ppm; 3.23 A): 2 out of 3 assignments used, quality = 0.99: QB ALA 115 + QE PHE 92 OK 98 100 100 98 1.9-2.8 1688=66, 1687/2.2=54, 1679/165=28, 178/2.2=25...(12) HG LEU 62 + QE PHE 92 OK 31 92 38 89 2.7-5.2 2.1/166=33, ~147=29, ~2308=28, 884/132=24...(10) QB ALA 55 - QE PHE 92 far 0 71 0 - 8.8-9.6 Violated in 0 structures by 0.00 A. Peak 181 from c13ar.peaks (0.99, 6.89, 128.40 ppm; 3.75 A): 1 out of 2 assignments used, quality = 0.97: QG2 VAL 119 + HZ PHE 92 OK 97 97 100 100 1.9-3.5 3976=76, 2.1/174=75, 3977/2.2=50, 2.1/3966=48...(17) HG LEU 65 - HZ PHE 92 far 0 90 0 - 8.5-9.5 Violated in 0 structures by 0.00 A. Peak 182 from c13ar.peaks (0.54, 6.89, 128.40 ppm; 4.41 A): 1 out of 1 assignment used, quality = 0.97: QD1 LEU 96 + HZ PHE 92 OK 97 100 98 100 3.6-4.5 165/2.2=85, 2.1/183=79, 3951/174=75, 148/3.8=60...(11) Violated in 2 structures by 0.00 A. Peak 183 from c13ar.peaks (-0.06, 6.89, 128.40 ppm; 4.18 A): 1 out of 1 assignment used, quality = 0.93: QD2 LEU 96 + HZ PHE 92 OK 93 93 100 100 3.2-4.0 2.1/182=67, 167/2.2=66, 3949/174=65, 1753/181=54...(10) Violated in 0 structures by 0.00 A. Peak 184 from c13ar.peaks (3.20, 7.40, 125.83 ppm; 4.35 A): 1 out of 3 assignments used, quality = 0.40: HD2 ARG 44 + HH2 TRP 72 OK 40 81 50 98 3.2-5.6 1.8/200=80, 185/2.5=51, ~186=46, ~199=34...(6) QD ARG 74 - HH2 TRP 72 far 0 98 0 - 9.1-10.8 HD3 PRO 75 - HH2 TRP 72 far 0 68 0 - 9.6-10.5 Violated in 9 structures by 0.44 A. Peak 185 from c13ar.peaks (3.20, 7.36, 113.93 ppm; 5.21 A increased from 4.17 A): 1 out of 3 assignments used, quality = 0.79: HD2 ARG 44 + HZ2 TRP 72 OK 79 83 95 100 2.6-5.3 1.8/186=93, 184/2.5=89, 3.0/199=79, ~200=69...(10) QD ARG 74 - HZ2 TRP 72 far 0 99 0 - 7.7-10.0 HD3 PRO 75 - HZ2 TRP 72 far 0 71 0 - 9.8-10.5 Violated in 1 structures by 0.00 A. Peak 186 from c13ar.peaks (2.61, 7.36, 113.93 ppm; 4.54 A increased from 3.82 A): 1 out of 3 assignments used, quality = 0.95: HD3 ARG 44 + HZ2 TRP 72 OK 95 100 95 100 2.5-4.6 200/2.5=76, 3.0/199=63, 1.8/185=62, ~184=52...(10) HB2 CYS 69 - HZ2 TRP 72 far 0 99 0 - 6.2-8.8 HG2 MET 83 - HZ2 TRP 72 far 0 93 0 - 9.0-10.2 Violated in 5 structures by 0.02 A. Peak 188 from c13ar.peaks (2.48, 7.36, 113.93 ppm; 3.90 A): 0 out of 2 assignments used, quality = 0.00: HB3 CYS 69 + HZ2 TRP 72 far 0 68 0 - 6.0-8.7 QB GLU 90 + HZ2 TRP 72 far 0 97 0 - 8.5-9.2 Violated in 20 structures by 2.78 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 - 7.5-8.9 HG2 GLU 41 + HZ2 TRP 72 far 0 71 0 - 7.5-11.1 Violated in 20 structures by 3.59 A. Peak 190 from c13ar.peaks (1.78, 7.36, 113.93 ppm; 4.42 A increased from 3.93 A): 1 out of 8 assignments used, quality = 0.66: HG LEU 87 + HZ2 TRP 72 OK 66 68 98 100 4.3-4.5 2.1/192=75, 203/2.5=75, ~204=58, ~3090=57...(8) QE MET 83 - HZ2 TRP 72 far 0 98 0 - 7.0-7.6 QB ARG 48 - HZ2 TRP 72 far 0 100 0 - 7.1-9.0 HB2 LEU 86 - HZ2 TRP 72 far 0 87 0 - 7.7-9.2 HB3 GLU 41 - HZ2 TRP 72 far 0 95 0 - 7.8-10.0 HB2 LEU 45 - HZ2 TRP 72 far 0 65 0 - 9.1-10.9 HG LEU 86 - HZ2 TRP 72 far 0 76 0 - 9.4-11.1 QB LEU 84 - HZ2 TRP 72 far 0 65 0 - 9.5-10.1 Violated in 3 structures by 0.01 A. Peak 191 from c13ar.peaks (1.34, 7.36, 113.93 ppm; 3.91 A): 0 out of 2 assignments used, quality = 0.00: HB3 LEU 86 + HZ2 TRP 72 far 0 100 0 - 7.6-9.0 Violated in 20 structures by 2.53 A. Peak 192 from c13ar.peaks (1.00, 7.36, 113.93 ppm; 4.33 A increased from 3.85 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 87 + HZ2 TRP 72 OK 100 100 100 100 3.8-4.1 204/2.5=89, 2.1/190=71, 3134/198=56, 3089/4.3=54...(8) Violated in 0 structures by 0.00 A. Peak 193 from c13ar.peaks (0.89, 7.36, 113.93 ppm; 4.18 A): 0 out of 3 assignments used, quality = 0.00: QD2 LEU 86 + HZ2 TRP 72 far 0 99 0 - 8.9-9.9 QG2 VAL 77 + HZ2 TRP 72 far 0 97 0 - 9.9-11.0 Violated in 20 structures by 2.32 A. Peak 194 from c13ar.peaks (0.69, 7.36, 113.93 ppm; 4.09 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 86 + HZ2 TRP 72 far 0 71 0 - 7.0-8.3 Violated in 20 structures by 2.23 A. Peak 195 from c13ar.peaks (0.29, 7.36, 113.93 ppm; 5.02 A increased from 4.73 A): 2 out of 3 assignments used, quality = 0.98: QD1 LEU 73 + HZ2 TRP 72 OK 96 96 100 100 4.1-5.0 2.1/198=91, 206/2.5=83, 2.1/1935=79, ~207=62...(16) HB3 ARG 44 + HZ2 TRP 72 OK 50 100 50 100 4.1-6.1 2.9/199=76, 261/2.8=73, 3.9/186=65, 3.9/185=56...(9) Violated in 0 structures by 0.00 A. Peak 198 from c13ar.peaks (-0.65, 7.36, 113.93 ppm; 4.24 A increased from 3.99 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 73 + HZ2 TRP 72 OK 99 99 100 100 3.1-4.0 207/2.5=71, 2.1/1935=57, 1787=56, 3134/192=52...(13) Violated in 0 structures by 0.00 A. Peak 199 from c13ar.peaks (-0.74, 7.36, 113.93 ppm; 4.58 A increased from 4.31 A): 1 out of 1 assignment used, quality = 0.97: HG3 ARG 44 + HZ2 TRP 72 OK 97 97 100 100 3.2-4.5 3.0/186=65, 3.0/185=53, 263/2.8=51, ~200=41...(14) Violated in 0 structures by 0.00 A. Peak 200 from c13ar.peaks (2.61, 7.40, 125.83 ppm; 4.23 A): 1 out of 3 assignments used, quality = 0.22: HD3 ARG 44 + HH2 TRP 72 OK 22 100 23 98 3.3-5.8 1.8/184=74, 186/2.5=62, ~185=37, ~199=32...(8) HB2 CYS 69 - HH2 TRP 72 far 0 99 0 - 4.9-7.3 HG2 MET 83 - HH2 TRP 72 far 0 93 0 - 8.7-9.9 Violated in 18 structures by 1.02 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 - 6.5-7.2 HG3 GLN 71 + HH2 TRP 72 far 0 65 0 - 9.7-13.2 Violated in 20 structures by 2.72 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 - 9.3-10.1 HG2 PRO 40 + HH2 TRP 72 far 0 100 0 - 9.6-10.7 Violated in 20 structures by 4.34 A. Peak 203 from c13ar.peaks (1.78, 7.40, 125.83 ppm; 4.15 A): 1 out of 8 assignments used, quality = 0.68: HG LEU 87 + HH2 TRP 72 OK 68 68 100 100 1.9-2.5 2.1/204=91, 2.1/205=77, 190/2.5=62, ~3089=46...(9) HB2 LEU 86 - HH2 TRP 72 far 0 87 0 - 6.1-7.5 QB ARG 48 - HH2 TRP 72 far 0 100 0 - 6.3-7.8 QE MET 83 - HH2 TRP 72 far 0 98 0 - 6.9-7.7 QB LEU 84 - HH2 TRP 72 far 0 65 0 - 8.0-8.7 HG LEU 86 - HH2 TRP 72 far 0 76 0 - 8.1-9.5 HB3 GLU 41 - HH2 TRP 72 far 0 95 0 - 9.5-11.3 HB2 LEU 45 - HH2 TRP 72 far 0 65 0 - 9.5-11.0 Violated in 0 structures by 0.00 A. Peak 204 from c13ar.peaks (1.00, 7.40, 125.83 ppm; 3.22 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 87 + HH2 TRP 72 OK 100 100 100 100 2.1-2.5 3090=92, 2.1/205=48, 3089/2.4=48, 2.1/203=42...(9) Violated in 0 structures by 0.00 A. Peak 205 from c13ar.peaks (0.74, 7.40, 125.83 ppm; 3.91 A): 1 out of 5 assignments used, quality = 1.00: QD1 LEU 87 + HH2 TRP 72 OK 100 100 100 100 3.0-3.9 2.1/204=86, 3095=71, 2.1/203=64, 3133/207=46...(11) QD1 LEU 84 - HH2 TRP 72 far 0 100 0 - 6.2-6.8 QD2 LEU 45 - HH2 TRP 72 far 0 97 0 - 7.7-10.7 QD1 LEU 65 - HH2 TRP 72 far 0 93 0 - 9.3-10.7 Violated in 1 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 = 0.96: QD1 LEU 73 + HH2 TRP 72 OK 96 96 100 100 3.1-3.9 2.1/207=82, 217/2.4=69, 3115/205=63, 3110/204=62...(14) HB3 ARG 44 - HH2 TRP 72 far 0 100 0 - 4.7-7.0 Violated in 0 structures by 0.00 A. Peak 207 from c13ar.peaks (-0.65, 7.40, 125.83 ppm; 4.08 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 73 + HH2 TRP 72 OK 99 99 100 100 3.1-4.0 3134/204=65, 198/2.5=63, 2.1/206=62, 218/2.4=56...(16) Violated in 0 structures by 0.00 A. Peak 208 from c13ar.peaks (0.95, 7.11, 120.14 ppm; 5.14 A increased from 4.11 A): 1 out of 3 assignments used, quality = 1.00: ?HB3 LEU 73 + HE3 TRP 72 OK 100 100 100 100 4.3-5.0 1894/211=71, 991/136=68, 753/6.2=66, 1919/210=65...(8) QD2 LEU 68 - HE3 TRP 72 far 0 90 0 - 5.6-6.9 HG LEU 65 - HE3 TRP 72 far 0 71 0 - 8.5-10.5 Violated in 0 structures by 0.00 A. Peak 209 from c13ar.peaks (0.76, 7.11, 120.14 ppm; 4.12 A): 1 out of 5 assignments used, quality = 0.59: HG LEU 73 + HE3 TRP 72 OK 59 60 100 99 3.2-3.8 2.1/210=51, 2.1/211=50, 3.0/208=44, ~217=39...(13) QD1 LEU 87 - HE3 TRP 72 far 0 76 0 - 4.4-5.0 QD1 LEU 84 - HE3 TRP 72 far 0 76 0 - 4.6-5.3 QD1 LEU 65 - HE3 TRP 72 far 0 98 0 - 8.3-9.2 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 = 1.00: QD1 LEU 73 + HE3 TRP 72 OK 99 99 100 100 2.5-3.2 2.1/209=74, 217/2.5=64, 1925=53, 2.1/211=53...(16) HB3 ARG 44 + HE3 TRP 72 OK 35 99 50 72 3.4-5.5 261/5.3=31, 1825/125=28, 226/5.1=28, 195/5.0=11 Violated in 0 structures by 0.00 A. Peak 211 from c13ar.peaks (-0.65, 7.11, 120.14 ppm; 5.06 A increased from 4.26 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 73 + HE3 TRP 72 OK 99 99 100 100 4.5-4.9 2.1/209=93, 218/2.5=80, 2.1/210=68, 207/4.3=67...(17) 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 99 100 100 100 4.8-4.9 122/2.5=80, ~124=69, 2638/213=54, 6.4=47...(8) 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 = 0.80: HA CYS 69 + HZ3 TRP 72 OK 80 90 100 89 3.5-4.1 123/2.5=73, 2638/212=34, 2637/6.4=24, 2538/8.1=13 Violated in 0 structures by 0.00 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 - 5.8-6.1 QB PRO 40 + HZ3 TRP 72 far 0 57 0 - 7.7-8.2 Violated in 20 structures by 1.67 A. Peak 215 from c13ar.peaks (1.00, 7.10, 120.66 ppm; 3.92 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 87 + HZ3 TRP 72 OK 100 100 100 100 3.1-3.6 204/2.4=80, 3089=78, 3134/218=42, 3110/217=42...(10) HG LEU 65 - HZ3 TRP 72 far 0 76 0 - 8.0-10.4 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 = 0.89: QD1 LEU 87 + HZ3 TRP 72 OK 75 76 100 99 2.9-3.8 2.1/215=74, ~204=49, ~3090=48, 3095/2.4=46...(8) HG LEU 73 + HZ3 TRP 72 OK 54 60 90 100 3.4-4.2 209/2.5=65, 2.1/217=63, 2.1/218=59, ~207=41...(16) QD1 LEU 84 - HZ3 TRP 72 far 0 76 0 - 5.0-5.6 QD1 LEU 65 - HZ3 TRP 72 far 0 98 0 - 7.7-8.9 QD2 LEU 89 - HZ3 TRP 72 far 0 71 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 217 from c13ar.peaks (0.28, 7.10, 120.66 ppm; 4.40 A): 1 out of 4 assignments used, quality = 1.00: QD1 LEU 73 + HZ3 TRP 72 OK 100 100 100 100 2.3-2.9 2.1/218=70, 206/2.4=66, 3110/215=59, 210/2.5=54...(17) HB3 ARG 44 - HZ3 TRP 72 far 2 97 3 - 4.5-6.7 QD2 LEU 62 - HZ3 TRP 72 far 0 100 0 - 9.2-9.9 Violated in 0 structures by 0.00 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 = 1.00: QD2 LEU 73 + HZ3 TRP 72 OK 100 100 100 100 3.8-4.4 2.1/217=77, 207/2.4=77, 3134/215=66, 211/2.5=58...(17) Violated in 0 structures by 0.00 A. Peak 219 from c13ar.peaks (3.31, 7.18, 126.87 ppm; 4.03 A): 1 out of 1 assignment used, quality = 0.92: HB2 TRP 72 + HD1 TRP 72 OK 92 92 100 100 3.9-3.9 3.8=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 89 97 100 92 2.9-3.2 3.8=61, 3.0/50=53, 124/5.1=16, 750/316=16...(8) QB PRO 40 + HD1 TRP 72 OK 81 89 100 92 1.9-2.3 2.2/51=40, 2.2/221=40, 251/2.6=31, 1567=31...(8) HA ARG 44 - HD1 TRP 72 far 0 83 0 - 4.9-5.6 Violated in 0 structures by 0.00 A. Peak 221 from c13ar.peaks (2.29, 7.18, 126.87 ppm; 4.30 A increased from 3.44 A): 1 out of 4 assignments used, quality = 0.74: HG2 PRO 40 + HD1 TRP 72 OK 74 76 100 97 3.7-4.3 2.2/1567=64, 1.8/222=63, 3.8/51=52, ~251=38 HG2 GLU 41 - HD1 TRP 72 far 0 68 0 - 5.6-7.4 HG3 GLU 76 - HD1 TRP 72 far 0 99 0 - 9.5-13.7 HB2 PRO 38 - HD1 TRP 72 far 0 76 0 - 10.0-12.4 Violated in 5 structures by 0.00 A. Peak 222 from c13ar.peaks (2.10, 7.18, 126.87 ppm; 4.87 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 4.2-4.8 1.8/221=91, 2.2/1567=79, 3.8/51=65, ~251=49 HB3 PRO 38 - HD1 TRP 72 far 0 71 0 - 8.7-10.8 QB PRO 75 - HD1 TRP 72 far 0 90 0 - 9.9-10.4 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 - 4.1-5.4 QG ARG 48 + HD1 TRP 72 far 0 100 0 - 8.0-11.3 HG LEU 45 + HD1 TRP 72 far 0 99 0 - 8.1-10.0 QG ARG 46 + HD1 TRP 72 far 0 71 0 - 8.4-11.5 Violated in 20 structures by 1.54 A. Peak 224 from c13ar.peaks (0.90, 7.18, 126.87 ppm; 4.09 A): 0 out of 2 assignments used, quality = 0.00: QG2 VAL 77 + HD1 TRP 72 far 0 87 0 - 9.7-11.2 Violated in 20 structures by 2.01 A. Peak 225 from c13ar.peaks (0.68, 7.18, 126.87 ppm; 3.94 A): 0 out of 1 assignment used, quality = 0.00: Violated in 20 structures by 2.19 A. Peak 226 from c13ar.peaks (0.30, 7.18, 126.87 ppm; 4.14 A): 1 out of 3 assignments used, quality = 0.94: HB3 ARG 44 + HD1 TRP 72 OK 94 97 100 96 3.3-4.0 261/2.6=49, 4.0/54=37, 3.0/1842=33, ~256=32...(11) QD1 LEU 73 - HD1 TRP 72 far 0 73 0 - 5.1-6.1 Violated in 0 structures by 0.00 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 - 5.4-6.0 Violated in 20 structures by 1.51 A. Peak 228 from c13ar.peaks (3.25, 6.54, 118.07 ppm; 4.22 A): 1 out of 3 assignments used, quality = 0.96: HD3 PRO 97 + QE TYR 52 OK 96 96 100 100 3.6-4.0 241/2.2=81, ~40=63, 1.8/3423=54, 2.3/3429=53...(14) QD ARG 124 - QE TYR 52 far 0 65 0 - 7.4-12.2 QD ARG 103 - QE TYR 52 far 0 100 0 - 8.2-10.2 Violated in 0 structures by 0.00 A. Peak 229 from c13ar.peaks (2.78, 6.54, 118.07 ppm; 3.99 A increased from 3.55 A): 1 out of 2 assignments used, quality = 1.00: QB TYR 52 + QE TYR 52 OK 100 100 100 100 3.9-4.0 3.9=100 HB2 ASP 120 - QE TYR 52 far 0 71 0 - 5.4-6.1 Violated in 0 structures by 0.00 A. Peak 230 from c13ar.peaks (2.41, 6.54, 118.07 ppm; 4.29 A increased from 3.81 A): 1 out of 2 assignments used, quality = 0.95: HB2 PRO 58 + QE TYR 52 OK 95 95 100 100 3.6-4.2 1.8/232=95, 2.3/46=89, 3.0/48=76, 2131/238=55...(14) HG2 GLU 60 - QE TYR 52 far 0 100 0 - 7.7-8.9 Violated in 0 structures by 0.00 A. Peak 231 from c13ar.peaks (2.28, 6.54, 118.07 ppm; 3.21 A): 1 out of 6 assignments used, quality = 0.90: QG GLU 54 + QE TYR 52 OK 90 93 100 96 1.9-2.4 2190=51, 243/2.2=50, 3.3/2183=38, 2.1/2193=26...(12) HG2 PRO 97 - QE TYR 52 far 0 99 0 - 3.5-5.0 HG2 PRO 58 - QE TYR 52 far 0 89 0 - 3.6-4.3 HB VAL 119 - QE TYR 52 far 0 99 0 - 3.8-5.1 QG GLU 125 - QE TYR 52 far 0 68 0 - 6.8-13.5 HB2 GLN 64 - QE TYR 52 far 0 100 0 - 9.0-10.1 Violated in 0 structures by 0.00 A. Peak 232 from c13ar.peaks (2.05, 6.54, 118.07 ppm; 3.38 A): 1 out of 8 assignments used, quality = 0.62: HB3 PRO 58 + QE TYR 52 OK 62 63 100 99 2.1-3.1 2.3/46=64, 3.0/48=51, 1.8/230=47, ~42=29...(14) QB GLU 54 - QE TYR 52 far 2 60 3 - 2.2-4.2 HB3 PRO 97 - QE TYR 52 far 0 96 0 - 5.4-6.0 QG PRO 126 - QE TYR 52 far 0 81 0 - 5.7-14.5 QB GLU 99 - QE TYR 52 far 0 100 0 - 7.0-8.0 HB2 GLU 125 - QE TYR 52 far 0 96 0 - 7.4-14.6 HG3 GLN 101 - QE TYR 52 far 0 99 0 - 7.5-8.2 HB2 GLN 101 - QE TYR 52 far 0 97 0 - 8.7-9.0 Violated in 0 structures by 0.00 A. Peak 233 from c13ar.peaks (1.91, 6.54, 118.07 ppm; 2.93 A): 0 out of 6 assignments used, quality = 0.00: QB ALA 61 + QE TYR 52 far 0 96 0 - 3.3-4.1 HG LEU 122 + QE TYR 52 far 0 60 0 - 6.4-7.0 HG LEU 118 + QE TYR 52 far 0 60 0 - 7.9-8.5 HB2 ARG 124 + QE TYR 52 far 0 99 0 - 8.4-11.4 HB3 ARG 103 + QE TYR 52 far 0 97 0 - 8.6-10.1 HB2 LEU 93 + QE TYR 52 far 0 71 0 - 9.2-10.2 Violated in 20 structures by 0.94 A. Peak 234 from c13ar.peaks (1.60, 6.54, 118.07 ppm; 4.23 A): 1 out of 2 assignments used, quality = 0.66: HG12 ILE 100 + QE TYR 52 OK 66 68 100 97 2.8-3.6 2.1/3485=77, ~3486=35, 3469/240=29, 3375/3423=25...(9) QB ALA 95 - QE TYR 52 far 0 98 0 - 6.2-6.5 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 3 assignments used, quality = 0.00: QB ALA 55 + QE TYR 52 far 0 100 0 - 6.1-6.8 QB ALA 115 + QE TYR 52 far 0 73 0 - 6.4-7.0 QB ALA 102 + QE TYR 52 far 0 89 0 - 9.5-9.8 Violated in 20 structures by 1.64 A. Peak 236 from c13ar.peaks (1.28, 6.54, 118.07 ppm; 4.90 A increased from 4.13 A): 1 out of 2 assignments used, quality = 1.00: QG2 THR 56 + QE TYR 52 OK 100 100 100 100 3.9-4.9 1769=91, 248/2.2=72, 1764/2183=56, 827/400=52...(17) HG3 GLN 91 - QE TYR 52 far 0 100 0 - 9.5-12.6 Violated in 4 structures by 0.00 A. Peak 237 from c13ar.peaks (0.89, 6.54, 118.07 ppm; 3.84 A increased from 3.42 A): 2 out of 8 assignments used, quality = 0.98: QD1 ILE 100 + QE TYR 52 OK 96 97 100 100 2.6-3.7 3485=87, 2.1/234=61, 3472/240=50, 3876/231=44...(8) QG2 ILE 100 + QE TYR 52 OK 39 98 40 98 3.8-4.2 3465/240=56, 3.0/3485=54, 3.2/234=49, 1614/228=40...(9) HB3 LEU 96 - QE TYR 52 far 0 60 0 - 5.2-5.7 QD2 LEU 122 - QE TYR 52 far 0 76 0 - 5.3-5.9 QD1 LEU 122 - QE TYR 52 far 0 78 0 - 5.6-6.4 QQG VAL 104 - QE TYR 52 far 0 85 0 - 6.6-6.9 QG1 VAL 88 - QE TYR 52 far 0 90 0 - 8.2-9.7 QD2 LEU 118 - QE TYR 52 far 0 73 0 - 8.4-8.8 Violated in 0 structures by 0.00 A. Peak 238 from c13ar.peaks (0.97, 6.54, 118.07 ppm; 3.49 A): 1 out of 2 assignments used, quality = 0.97: QG2 VAL 119 + QE TYR 52 OK 97 98 100 99 2.4-3.5 3974=58, 1753/240=42, 250/2.2=39, 1760/48=31...(14) HG LEU 65 - QE TYR 52 far 0 100 0 - 8.5-9.7 Violated in 1 structures by 0.00 A. Peak 239 from c13ar.peaks (0.54, 6.54, 118.07 ppm; 5.14 A increased from 4.57 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + QE TYR 52 OK 100 100 100 100 4.7-5.0 2.1/240=99, 251/2.2=82, ~252=77, 1754/238=70...(13) 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 1 assignment used, quality = 0.97: QD2 LEU 96 + QE TYR 52 OK 97 100 98 100 2.6-3.1 252/2.2=73, 3346=62, 1753/238=47, 3472/3485=42...(17) Violated in 1 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 = 0.99: HD3 PRO 97 + QD TYR 52 OK 99 99 100 100 2.7-3.4 1.8/40=86, 228/2.2=55, 3327/252=46, 3421=43...(12) HB2 PHE 50 - QD TYR 52 far 0 89 0 - 8.8-9.2 QD ARG 124 - QD TYR 52 far 0 81 0 - 9.1-14.0 QD ARG 103 - QD TYR 52 far 0 100 0 - 9.2-11.3 Violated in 0 structures by 0.00 A. Peak 242 from c13ar.peaks (2.78, 6.82, 132.56 ppm; 2.80 A): 1 out of 2 assignments used, quality = 1.00: QB TYR 52 + QD TYR 52 OK 100 100 100 100 2.1-2.2 2.1=100 HB2 ASP 120 - QD TYR 52 far 0 71 0 - 7.3-8.0 Violated in 0 structures by 0.00 A. Peak 243 from c13ar.peaks (2.28, 6.82, 132.56 ppm; 3.73 A increased from 3.32 A): 1 out of 7 assignments used, quality = 0.82: QG GLU 54 + QD TYR 52 OK 82 83 100 99 3.4-3.7 231/2.2=78, 2191=46, 3.3/2184=36, ~2193=29...(12) HG2 PRO 97 - QD TYR 52 far 3 100 3 - 3.0-5.0 HB VAL 119 - QD TYR 52 far 0 93 0 - 5.2-6.2 HG2 PRO 58 - QD TYR 52 far 0 76 0 - 5.6-6.2 HB2 GLN 64 - QD TYR 52 far 0 100 0 - 7.5-8.6 HB2 PRO 126 - QD TYR 52 far 0 63 0 - 7.8-19.5 QG GLU 125 - QD TYR 52 far 0 83 0 - 8.6-15.3 Violated in 1 structures by 0.00 A. Peak 244 from c13ar.peaks (1.91, 6.82, 132.56 ppm; 3.02 A increased from 2.84 A): 1 out of 6 assignments used, quality = 0.91: QB ALA 61 + QD TYR 52 OK 91 96 100 95 2.3-3.0 1665=57, 1664/2.2=33, 1605/42=29, 266/60=25...(10) HG LEU 122 - QD TYR 52 far 0 60 0 - 8.0-8.7 HB2 LEU 93 - QD TYR 52 far 0 71 0 - 8.2-9.1 HG LEU 118 - QD TYR 52 far 0 60 0 - 8.8-9.4 HB3 PRO 112 - QD TYR 52 far 0 100 0 - 9.3-10.1 HB3 ARG 103 - QD TYR 52 far 0 97 0 - 9.4-11.2 Violated in 0 structures by 0.00 A. Peak 245 from c13ar.peaks (2.09, 6.82, 132.56 ppm; 4.01 A increased from 3.56 A): 2 out of 6 assignments used, quality = 0.98: HG3 PRO 97 + QD TYR 52 OK 94 99 95 100 3.4-4.1 2.3/40=85, 2.3/241=75, 3432=42, ~228=39...(12) HB3 PRO 58 + QD TYR 52 OK 62 89 70 100 3.6-4.3 2.3/42=71, ~46=48, ~230=44, ~48=37...(12) QB GLN 59 - QD TYR 52 far 0 87 0 - 7.0-7.8 QG PRO 126 - QD TYR 52 far 0 73 0 - 7.3-16.4 HB2 PRO 112 - QD TYR 52 far 0 99 0 - 8.9-9.7 HG3 PRO 98 - QD TYR 52 far 0 97 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 246 from c13ar.peaks (1.61, 6.82, 132.56 ppm; 3.77 A): 0 out of 1 assignment used, quality = 0.00: QB ALA 95 + QD TYR 52 far 0 100 0 - 4.5-4.8 Violated in 20 structures by 0.88 A. Peak 247 from c13ar.peaks (1.45, 6.82, 132.56 ppm; 4.39 A): 0 out of 3 assignments used, quality = 0.00: QB ALA 55 + QD TYR 52 far 0 90 0 - 6.6-7.1 QB ALA 102 + QD TYR 52 far 0 100 0 - 9.4-10.0 HB3 LEU 118 + QD TYR 52 far 0 89 0 - 9.9-10.5 Violated in 20 structures by 2.34 A. Peak 248 from c13ar.peaks (1.29, 6.82, 132.56 ppm; 4.99 A increased from 4.43 A): 1 out of 3 assignments used, quality = 1.00: QG2 THR 56 + QD TYR 52 OK 100 100 100 100 4.0-4.8 1768/244=85, 236/2.2=76, 2078/2088=58, 1775/61=53...(11) HG3 GLN 91 - QD TYR 52 far 0 98 0 - 7.5-10.6 HB3 LEU 62 - QD TYR 52 far 0 68 0 - 8.0-9.0 Violated in 1 structures by 0.00 A. Peak 249 from c13ar.peaks (0.90, 6.82, 132.56 ppm; 3.49 A): 0 out of 7 assignments used, quality = 0.00: QD1 ILE 100 + QD TYR 52 far 0 87 0 - 3.8-5.2 QG2 ILE 100 + QD TYR 52 far 0 100 0 - 4.3-4.8 HB3 LEU 96 + QD TYR 52 far 0 78 0 - 4.4-4.8 QQG VAL 104 + QD TYR 52 far 0 68 0 - 6.5-6.8 QD1 LEU 122 + QD TYR 52 far 0 60 0 - 6.7-7.5 QG1 VAL 88 + QD TYR 52 far 0 98 0 - 7.1-8.8 QD2 LEU 118 + QD TYR 52 far 0 89 0 - 9.0-9.4 Violated in 19 structures by 0.43 A. Peak 250 from c13ar.peaks (0.97, 6.82, 132.56 ppm; 4.71 A increased from 3.77 A): 1 out of 2 assignments used, quality = 0.98: QG2 VAL 119 + QD TYR 52 OK 98 98 100 100 3.5-4.6 238/2.2=95, 1753/252=76, ~3975=46, 1754/251=46...(6) HG LEU 65 - QD TYR 52 far 0 100 0 - 6.8-7.9 Violated in 0 structures by 0.00 A. Peak 251 from c13ar.peaks (0.54, 6.82, 132.56 ppm; 4.86 A increased from 4.32 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + QD TYR 52 OK 100 100 100 100 4.5-4.7 2.1/252=99, 239/2.2=69, ~240=68, ~1749=60...(10) Violated in 0 structures by 0.00 A. Peak 252 from c13ar.peaks (-0.07, 6.82, 132.56 ppm; 3.35 A): 1 out of 1 assignment used, quality = 0.97: QD2 LEU 96 + QD TYR 52 OK 97 100 100 98 1.9-2.5 240/2.2=57, 1749/2.1=43, 1751/40=39, 3327/241=34...(10) Violated in 0 structures by 0.00 A. Peak 254 from c13ar.peaks (4.53, 8.16, 137.22 ppm; 4.67 A): 0 out of 1 assignment used, quality = 0.00: HA CYS 49 + HE1 HIS 51 far 0 100 0 - 9.8-10.6 Violated in 20 structures by 5.38 A. Peak 255 from c13ar.peaks (3.81, 8.16, 137.22 ppm; 5.27 A): 0 out of 2 assignments used, quality = 0.00: HD2 PRO 97 + HE1 HIS 51 far 0 97 0 - 8.9-10.1 HA GLU 54 + HE1 HIS 51 far 0 73 0 - 9.0-9.3 Violated in 20 structures by 3.19 A. Peak 256 from c13ar.peaks (3.09, 8.16, 137.22 ppm; 4.92 A): 0 out of 1 assignment used, quality = 0.00: HB2 CYS 49 + HE1 HIS 51 far 0 95 0 - 9.1-11.8 Violated in 20 structures by 5.94 A. Peak 257 from c13ar.peaks (2.90, 8.16, 137.22 ppm; 4.84 A increased from 4.56 A): 1 out of 2 assignments used, quality = 0.73: HB3 HIS 51 + HE1 HIS 51 OK 73 81 100 90 4.8-4.8 5.3=75, 2043/258=33, 784/7.6=25, 2054/7.5=21 HB3 CYS 49 - HE1 HIS 51 far 0 96 0 - 9.4-11.1 Violated in 0 structures by 0.00 A. Peak 258 from c13ar.peaks (2.17, 8.16, 137.22 ppm; 3.86 A): 1 out of 2 assignments used, quality = 0.87: QG GLU 53 + HE1 HIS 51 OK 87 90 100 96 2.9-3.4 2.5/259=57, 2092=45, 2.5/260=42, 2089/4.2=33...(7) HB3 GLN 64 - HE1 HIS 51 far 0 63 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 259 from c13ar.peaks (2.00, 8.16, 137.22 ppm; 4.21 A): 1 out of 2 assignments used, quality = 0.73: HB2 GLU 53 + HE1 HIS 51 OK 73 78 100 93 3.2-3.4 2.5/258=74, 1.8/260=56, 3.0/64=41 QB GLU 54 - HE1 HIS 51 far 0 78 0 - 8.6-8.9 Violated in 0 structures by 0.00 A. Peak 260 from c13ar.peaks (1.78, 8.16, 137.22 ppm; 5.02 A increased from 4.46 A): 1 out of 1 assignment used, quality = 0.98: HB3 GLU 53 + HE1 HIS 51 OK 98 99 100 100 4.6-4.8 1.8/259=95, 2.5/258=92, 3.0/64=60 Violated in 0 structures by 0.00 A. Peak 261 from c13ar.peaks (3.29, 7.29, 130.75 ppm; 4.69 A increased from 4.41 A): 1 out of 2 assignments used, quality = 0.63: HB2 PHE 50 + QE PHE 50 OK 63 63 100 100 4.4-4.4 4.4=100 HB2 PHE 47 - QE PHE 50 far 0 93 0 - 7.5-9.0 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 1 assignment used, quality = 0.86: QB TYR 52 + QE PHE 50 OK 86 87 100 100 3.3-4.0 2.5/72=73, 2.1/60=60, 2065=42, 1602/266=42...(11) 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 2 assignments used, quality = 1.00: HB3 PHE 50 + QE PHE 50 OK 100 100 100 100 4.4-4.4 4.4=100 HB2 CYS 69 - QE PHE 50 far 0 89 0 - 8.8-11.5 Violated in 0 structures by 0.00 A. Peak 264 from c13ar.peaks (2.29, 7.29, 130.75 ppm; 3.86 A): 1 out of 5 assignments used, quality = 0.94: HB2 GLN 64 + QE PHE 50 OK 94 99 100 95 2.2-3.4 275/2.2=62, 2330/71=42, ~276=37, 1.8/265=35...(7) QG GLU 54 - QE PHE 50 far 0 68 0 - 7.6-8.3 HG2 PRO 58 - QE PHE 50 far 0 60 0 - 9.1-9.7 HB VAL 119 - QE PHE 50 far 0 83 0 - 9.4-10.2 HG2 PRO 97 - QE PHE 50 far 0 99 0 - 9.8-11.5 Violated in 0 structures by 0.00 A. Peak 265 from c13ar.peaks (2.15, 7.29, 130.75 ppm; 4.03 A increased from 3.80 A): 2 out of 6 assignments used, quality = 1.00: QG GLU 53 + QE PHE 50 OK 96 100 100 96 3.6-4.1 1607/266=56, 2084/2071=44, 2093/797=39, 2090=34...(8) HB3 GLN 64 + QE PHE 50 OK 96 98 100 98 2.7-3.9 1.8/264=80, 276/2.2=50, ~275=47, 7.1/271=18...(8) HB2 LEU 68 - QE PHE 50 far 0 95 0 - 5.6-8.7 HB2 GLU 60 - QE PHE 50 far 0 73 0 - 6.0-6.7 QB GLU 67 - QE PHE 50 far 0 63 0 - 6.6-8.3 QB GLN 71 - QE PHE 50 far 0 98 0 - 9.9-12.2 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 4 assignments used, quality = 0.94: QB ALA 61 + QE PHE 50 OK 94 96 100 99 1.9-2.0 2.1/71=57, 1667=56, 277/2.2=45, 244/60=33...(12) QB ARG 46 - QE PHE 50 far 0 85 0 - 7.3-8.7 HB3 PRO 112 - QE PHE 50 far 0 100 0 - 8.8-9.8 HB2 LEU 93 - QE PHE 50 far 0 71 0 - 9.2-10.4 Violated in 0 structures by 0.00 A. Peak 267 from c13ar.peaks (1.62, 7.29, 130.75 ppm; 4.35 A increased from 3.87 A): 1 out of 4 assignments used, quality = 1.00: QB ALA 95 + QE PHE 50 OK 100 100 100 100 3.6-4.4 278/2.2=90, 1723=89, 1717/72=56, 1712/271=51...(15) QG ARG 66 - QE PHE 50 far 0 71 0 - 7.1-7.8 QG ARG 48 - QE PHE 50 far 0 100 0 - 8.5-9.7 QB ALA 43 - QE PHE 50 far 0 99 0 - 9.2-10.7 Violated in 3 structures by 0.00 A. Peak 268 from c13ar.peaks (1.44, 7.29, 130.75 ppm; 4.12 A): 0 out of 1 assignment used, quality = 0.00: QB ALA 55 + QE PHE 50 far 0 98 0 - 7.5-8.2 Violated in 20 structures by 3.76 A. Peak 269 from c13ar.peaks (1.05, 7.29, 130.75 ppm; 4.92 A increased from 3.94 A): 1 out of 1 assignment used, quality = 0.99: QD1 LEU 68 + QE PHE 50 OK 99 100 100 99 3.0-4.7 2510/2.2=96, 2013/4.4=55, 2009/4.4=53, 2509/6.5=31 Violated in 0 structures by 0.00 A. Peak 270 from c13ar.peaks (0.97, 7.29, 130.75 ppm; 4.82 A increased from 4.06 A): 1 out of 3 assignments used, quality = 1.00: HG LEU 65 + QE PHE 50 OK 100 100 100 100 3.4-4.7 283/2.2=91, 2.1/271=91, 2.1/272=89, ~281=70...(10) QD2 LEU 68 - QE PHE 50 far 0 99 0 - 5.3-6.8 QG2 VAL 119 - QE PHE 50 far 0 98 0 - 7.3-8.0 Violated in 0 structures by 0.00 A. Peak 271 from c13ar.peaks (0.76, 7.29, 130.75 ppm; 3.99 A): 1 out of 3 assignments used, quality = 1.00: QD1 LEU 65 + QE PHE 50 OK 100 100 100 100 2.2-3.6 284/2.2=79, 2.1/272=68, 1598/266=55, 2.1/270=52...(13) QD2 LEU 89 - QE PHE 50 far 0 85 0 - 8.7-10.0 QD2 LEU 45 - QE PHE 50 far 0 65 0 - 9.7-12.1 Violated in 0 structures by 0.00 A. Peak 272 from c13ar.peaks (0.60, 7.29, 130.75 ppm; 4.12 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 65 + QE PHE 50 OK 100 100 100 100 3.3-4.0 281/2.2=87, 2.1/271=75, 2.1/270=55, ~284=51...(16) Violated in 0 structures by 0.00 A. Peak 273 from c13ar.peaks (3.28, 7.02, 132.31 ppm; 3.13 A): 1 out of 3 assignments used, quality = 0.81: HB2 PHE 50 + QD PHE 50 OK 81 81 100 100 2.3-2.5 2.5=100 HB2 PHE 47 - QD PHE 50 far 0 99 0 - 5.8-7.3 QD ARG 46 - QD PHE 50 far 0 68 0 - 7.7-8.9 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 2 assignments used, quality = 0.89: HB3 PHE 50 + QD PHE 50 OK 89 89 100 100 2.3-2.5 2.5=100 HB2 CYS 69 - QD PHE 50 far 0 57 0 - 7.7-10.6 Violated in 0 structures by 0.00 A. Peak 275 from c13ar.peaks (2.28, 7.02, 132.31 ppm; 4.10 A): 1 out of 3 assignments used, quality = 0.94: HB2 GLN 64 + QD PHE 50 OK 94 100 98 96 3.4-4.1 264/2.2=75, 1.8/276=62, ~265=25, 7.1/281=19...(6) HG3 GLU 67 - QD PHE 50 far 0 57 0 - 7.4-9.7 QG GLU 54 - QD PHE 50 far 0 83 0 - 9.1-9.7 Violated in 2 structures by 0.01 A. Peak 276 from c13ar.peaks (2.14, 7.02, 132.31 ppm; 4.63 A increased from 3.90 A): 1 out of 8 assignments used, quality = 0.99: HB3 GLN 64 + QD PHE 50 OK 99 100 100 99 3.5-4.7 1.8/275=90, ~264=64, 265/2.2=38, 2464/2510=33...(7) HB2 LEU 68 - QD PHE 50 far 0 68 0 - 4.8-7.0 QG GLU 53 - QD PHE 50 far 0 90 0 - 4.9-5.4 QB GLU 67 - QD PHE 50 far 0 92 0 - 6.7-8.4 HB2 GLU 60 - QD PHE 50 far 0 97 0 - 8.0-8.8 QG GLU 90 - QD PHE 50 far 0 100 0 - 8.9-10.7 QB GLN 71 - QD PHE 50 far 0 100 0 - 8.9-11.2 QB GLN 59 - QD PHE 50 far 0 65 0 - 9.9-10.3 Violated in 3 structures by 0.00 A. Peak 277 from c13ar.peaks (1.91, 7.02, 132.31 ppm; 4.12 A increased from 3.66 A): 1 out of 4 assignments used, quality = 0.95: QB ALA 61 + QD PHE 50 OK 95 96 100 100 3.4-4.0 266/2.2=88, 1598/284=55, ~71=50, ~2258=46...(10) QB ARG 46 - QD PHE 50 far 0 85 0 - 5.6-6.8 HB3 PRO 112 - QD PHE 50 far 0 100 0 - 8.8-9.8 HB2 LEU 93 - QD PHE 50 far 0 71 0 - 9.1-9.8 Violated in 0 structures by 0.00 A. Peak 278 from c13ar.peaks (1.62, 7.02, 132.31 ppm; 3.39 A increased from 3.01 A): 1 out of 5 assignments used, quality = 0.97: QB ALA 95 + QD PHE 50 OK 97 97 100 100 2.9-3.3 1722=90, 267/2.2=42, 1711/281=33, 2008/2.5=33...(15) QG ARG 46 - QD PHE 50 far 0 71 0 - 5.8-7.3 QG ARG 48 - QD PHE 50 far 0 100 0 - 6.7-7.9 QB ALA 43 - QD PHE 50 far 0 95 0 - 8.0-9.3 HG LEU 45 - QD PHE 50 far 0 99 0 - 9.9-12.7 Violated in 0 structures by 0.00 A. Peak 279 from c13ar.peaks (1.05, 7.02, 132.31 ppm; 3.75 A increased from 3.16 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 68 + QD PHE 50 OK 100 100 100 100 2.0-3.7 2510=100, 2013/2.5=46, 2009/2.5=44, 269/2.2=42...(6) Violated in 0 structures by 0.00 A. Peak 281 from c13ar.peaks (0.60, 7.02, 132.31 ppm; 3.32 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 65 + QD PHE 50 OK 100 100 100 100 2.2-2.8 2403=65, 2.1/284=59, 2.1/283=50, 2370/2.5=48...(17) Violated in 0 structures by 0.00 A. Peak 283 from c13ar.peaks (0.97, 7.02, 132.31 ppm; 3.93 A increased from 3.49 A): 1 out of 4 assignments used, quality = 1.00: HG LEU 65 + QD PHE 50 OK 100 100 100 100 3.4-3.8 2.1/281=83, 2.1/284=78, 270/2.2=49, ~271=42...(13) QD2 LEU 68 - QD PHE 50 far 2 99 3 - 4.0-5.4 QG2 VAL 119 - QD PHE 50 far 0 98 0 - 8.6-9.2 QD2 LEU 87 - QD PHE 50 far 0 68 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 284 from c13ar.peaks (0.76, 7.02, 132.31 ppm; 3.56 A): 1 out of 5 assignments used, quality = 1.00: QD1 LEU 65 + QD PHE 50 OK 100 100 100 100 2.3-3.5 2396=85, 2.1/281=73, 2.1/283=58, 271/2.2=56...(16) QD2 LEU 45 - QD PHE 50 far 0 65 0 - 8.0-10.3 QD2 LEU 89 - QD PHE 50 far 0 85 0 - 8.7-9.8 QD1 LEU 84 - QD PHE 50 far 0 89 0 - 9.7-10.3 QD1 LEU 87 - QD PHE 50 far 0 89 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 285 from c13ar.peaks (3.11, 7.18, 129.20 ppm; 4.80 A): 0 out of 2 assignments used, quality = 0.00: HA CYS 69 + HZ PHE 47 far 0 98 0 - 5.6-6.3 HB2 PHE 92 + HZ PHE 47 far 0 100 0 - 6.7-7.6 Violated in 20 structures by 0.85 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 - 6.7-8.3 Violated in 20 structures by 3.45 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 95 98 100 96 2.0-2.7 1.8/290=62, 3.0/296=37, 3103=35, 1119/321=31...(9) QB GLN 91 + HZ PHE 47 OK 86 93 100 93 2.0-2.5 2.5/295=50, 3.4/85=38, 2.5/87=36, 314/2.2=28...(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 = 0.89: HB2 LEU 87 + HZ PHE 47 OK 89 92 100 97 2.7-3.1 3.0/296=48, 1.8/3103=47, 4.4/321=37, 3.1/292=34...(9) HB VAL 88 - HZ PHE 47 far 0 85 0 - 4.3-5.4 Violated in 0 structures by 0.00 A. Peak 291 from c13ar.peaks (0.60, 7.18, 129.20 ppm; 4.43 A increased from 4.17 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 65 + HZ PHE 47 OK 100 100 100 100 3.3-4.5 319/2.2=88, 303/3.8=66, ~317=56, ~2397=47...(15) HG2 ARG 44 - HZ PHE 47 far 0 100 0 - 7.0-9.6 Violated in 4 structures by 0.01 A. Peak 292 from c13ar.peaks (0.76, 7.18, 129.20 ppm; 4.78 A increased from 4.03 A): 2 out of 6 assignments used, quality = 0.82: QD1 LEU 87 + HZ PHE 47 OK 76 76 100 100 4.4-4.8 3.1/290=77, 2.1/296=76, 3.1/3103=56, 5.0/321=47...(8) QD1 LEU 65 + HZ PHE 47 OK 27 98 28 100 4.3-6.1 2.1/291=83, 2397/2.2=78, ~319=66, ~2405=64...(12) QD1 LEU 84 - HZ PHE 47 far 0 76 0 - 5.7-6.6 HG LEU 73 - HZ PHE 47 far 0 60 0 - 6.8-8.1 QD2 LEU 89 - HZ PHE 47 far 0 71 0 - 7.0-7.7 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 - 4.0-5.0 QD1 LEU 93 + HZ PHE 47 far 0 100 0 - 8.9-9.6 Violated in 20 structures by 0.85 A. Peak 294 from c13ar.peaks (1.13, 7.18, 129.20 ppm; 3.73 A): 1 out of 2 assignments used, quality = 0.88: QG2 VAL 88 + HZ PHE 47 OK 88 92 98 99 2.9-3.7 3.2/88=60, 3164/2.2=56, 3.9/321=36, 3165/3.8=32...(13) Violated in 0 structures by 0.00 A. Peak 295 from c13ar.peaks (1.31, 7.18, 129.20 ppm; 4.24 A): 1 out of 4 assignments used, quality = 0.48: HG3 GLN 91 + HZ PHE 47 OK 48 63 88 88 3.2-4.4 4.0/87=41, 2.5/288=38, 4.9/85=38, 3216/291=28 HB3 LEU 89 - HZ PHE 47 far 0 68 0 - 6.7-7.7 HB3 LEU 62 - HZ PHE 47 far 0 99 0 - 8.3-10.1 Violated in 3 structures by 0.02 A. Peak 296 from c13ar.peaks (1.80, 7.18, 129.20 ppm; 4.76 A increased from 3.81 A): 1 out of 6 assignments used, quality = 0.99: HG LEU 87 + HZ PHE 47 OK 99 99 100 100 4.3-4.7 3099=84, 3.0/290=78, 3.0/3103=57, 2.1/292=55...(9) QB ARG 48 - HZ PHE 47 far 0 85 0 - 5.8-6.9 HG LEU 84 - HZ PHE 47 far 0 89 0 - 6.0-9.1 HG3 PRO 112 - HZ PHE 47 far 0 83 0 - 8.1-9.8 HG LEU 86 - HZ PHE 47 far 0 100 0 - 8.5-9.5 QE MET 83 - HZ PHE 47 far 0 63 0 - 8.6-9.5 Violated in 0 structures by 0.00 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 - 3.8-5.3 QD ARG 46 - QD PHE 47 far 0 68 0 - 6.1-7.6 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 2.3-2.4 2.4=100 HB3 PHE 92 - QD PHE 47 far 0 100 0 - 7.2-7.9 HD3 ARG 66 - QD PHE 47 far 0 97 0 - 8.6-9.6 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 1 assignment used, quality = 0.00: QB TYR 52 + QD PHE 47 far 0 93 0 - 9.1-9.8 Violated in 20 structures by 5.59 A. Peak 300 from c13ar.peaks (2.54, 7.24, 132.05 ppm; 4.22 A): 0 out of 1 assignment used, quality = 0.00: HG2 PRO 112 + QD PHE 47 far 0 100 0 - 8.9-10.0 Violated in 20 structures by 5.39 A. Peak 301 from c13ar.peaks (2.17, 7.24, 132.05 ppm; 3.74 A): 1 out of 6 assignments used, quality = 0.99: HB2 LEU 68 + QD PHE 47 OK 99 99 100 99 2.2-3.6 3.1/306=55, 1.8/2523=49, 2519=47, 3.1/2530=38...(14) QB GLN 71 - QD PHE 47 far 0 63 0 - 6.1-8.0 HB3 GLN 64 - QD PHE 47 far 0 63 0 - 6.6-7.8 QG GLU 90 - QD PHE 47 far 0 60 0 - 6.9-8.4 QG GLU 53 - QD PHE 47 far 0 90 0 - 9.6-10.7 HG3 MET 83 - QD PHE 47 far 0 85 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 302 from c13ar.peaks (1.34, 7.24, 132.05 ppm; 4.24 A): 1 out of 5 assignments used, quality = 0.97: HB3 LEU 65 + QD PHE 47 OK 97 97 100 100 2.6-3.8 315/2.2=77, 3.1/303=72, 3.0/102=65, 3.1/304=49...(13) HB3 LEU 62 - QD PHE 47 far 0 71 0 - 8.1-9.5 HB3 LEU 86 - QD PHE 47 far 0 100 0 - 8.5-9.5 HB3 LEU 89 - QD PHE 47 far 0 99 0 - 9.4-10.1 Violated in 0 structures by 0.00 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 1.9-3.0 2404=88, 319/2.2=64, 3.1/302=42, 3.7/102=39...(14) HG2 ARG 44 - QD PHE 47 far 17 100 18 - 3.3-5.8 Violated in 0 structures by 0.00 A. Peak 304 from c13ar.peaks (0.76, 7.24, 132.05 ppm; 4.93 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 4.4-4.9 2.1/303=98, 2398=96, 2397/2.2=83, 3.1/302=77...(13) QD1 LEU 87 - QD PHE 47 far 0 89 0 - 5.2-6.0 QD1 LEU 84 - QD PHE 47 far 0 89 0 - 5.8-6.4 QD2 LEU 45 - QD PHE 47 far 0 65 0 - 6.0-7.0 QD2 LEU 89 - QD PHE 47 far 0 85 0 - 9.0-9.6 Violated in 2 structures by 0.00 A. Peak 305 from c13ar.peaks (0.97, 7.24, 132.05 ppm; 3.76 A): 0 out of 3 assignments used, quality = 0.00: QD2 LEU 68 + QD PHE 47 far 10 100 10 - 3.7-5.0 HG LEU 65 + QD PHE 47 far 0 98 0 - 3.9-5.0 Violated in 15 structures by 0.20 A. Peak 306 from c13ar.peaks (1.07, 7.24, 132.05 ppm; 3.75 A): 1 out of 2 assignments used, quality = 0.70: QD1 LEU 68 + QD PHE 47 OK 70 78 90 100 2.5-4.3 3.1/301=55, 2511=47, 2.1/2530=44, 3.1/2523=40...(17) Violated in 3 structures by 0.07 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 - 6.4-7.0 QB ALA 63 + QD PHE 47 far 0 63 0 - 8.3-9.0 QG ARG 74 + QD PHE 47 far 0 98 0 - 8.8-10.0 Violated in 20 structures by 2.30 A. Peak 308 from c13ar.peaks (3.06, 7.37, 131.27 ppm; 4.44 A): 1 out of 4 assignments used, quality = 0.83: HB3 PHE 47 + QE PHE 47 OK 83 83 100 100 4.4-4.4 4.4=100 HB3 PHE 92 - QE PHE 47 far 0 100 0 - 5.6-6.3 HD3 ARG 66 - QE PHE 47 far 0 89 0 - 7.7-9.0 HB2 CYS 49 - QE PHE 47 far 0 68 0 - 8.4-9.6 Violated in 1 structures by 0.00 A. Peak 309 from c13ar.peaks (3.29, 7.37, 131.27 ppm; 4.67 A increased from 4.40 A): 1 out of 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 - 5.3-6.5 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 1 assignment used, quality = 0.00: QB TYR 52 + QE PHE 47 far 0 65 0 - 8.4-9.3 Violated in 20 structures by 4.53 A. Peak 311 from c13ar.peaks (2.52, 7.37, 131.27 ppm; 4.43 A increased from 3.93 A): 1 out of 2 assignments used, quality = 0.93: HB3 CYS 69 + QE PHE 47 OK 93 93 100 99 3.3-4.2 2549=71, 1.8/312=62, 2542/2.2=55, 986/91=52...(10) HG2 PRO 112 - QE PHE 47 far 0 93 0 - 6.8-8.0 Violated in 0 structures by 0.00 A. Peak 312 from c13ar.peaks (2.60, 7.37, 131.27 ppm; 5.05 A increased from 4.04 A): 1 out of 3 assignments used, quality = 1.00: HB2 CYS 69 + QE PHE 47 OK 100 100 100 100 2.7-5.0 1.8/311=92, 2550=89, 2547/2.2=71, 984/91=67...(10) HB3 PHE 50 - QE PHE 47 far 9 92 10 - 4.5-5.8 HD3 ARG 44 - QE PHE 47 far 2 98 3 - 5.0-7.7 Violated in 0 structures by 0.00 A. Peak 313 from c13ar.peaks (1.91, 7.37, 131.27 ppm; 3.82 A): 0 out of 4 assignments used, quality = 0.00: HB3 PRO 112 + QE PHE 47 far 0 100 0 - 6.3-7.0 QB ALA 61 + QE PHE 47 far 0 87 0 - 6.5-7.4 QB ARG 46 + QE PHE 47 far 0 95 0 - 7.4-8.2 HB2 LEU 93 + QE PHE 47 far 0 85 0 - 8.5-9.1 Violated in 20 structures by 2.01 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 98 100 100 98 2.2-2.9 3.4/98=42, 3217/319=35, ~295=34, 288/2.2=31...(12) HB3 LEU 87 + QE PHE 47 OK 95 100 100 95 1.9-2.7 3103/2.2=43, ~290=43, ~296=27, ~3099=26...(10) HB3 MET 83 - QE PHE 47 far 0 78 0 - 8.1-10.0 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 1.9-2.6 302/2.2=63, 3.1/319=63, 3.0/317=63, 3.0/93=55...(19) HB3 LEU 62 - QE PHE 47 far 0 71 0 - 6.7-8.4 HB3 LEU 86 - QE PHE 47 far 0 100 0 - 6.9-7.7 HB3 LEU 89 - QE PHE 47 far 0 99 0 - 7.2-8.0 Violated in 0 structures by 0.00 A. Peak 316 from c13ar.peaks (1.10, 7.37, 131.27 ppm; 3.88 A): 1 out of 2 assignments used, quality = 0.97: QG2 VAL 88 + QE PHE 47 OK 97 97 100 100 2.2-3.2 3164=87, 3.2/95=54, 3165/2.2=49, 2.1/2762=49...(16) Violated in 0 structures by 0.00 A. Peak 317 from c13ar.peaks (0.95, 7.37, 131.27 ppm; 3.76 A): 1 out of 4 assignments used, quality = 0.45: HG LEU 65 + QE PHE 47 OK 45 78 58 100 2.8-4.9 2.1/319=71, 3.0/315=53, 2.1/2397=51, ~303=42...(14) QD2 LEU 68 - QE PHE 47 far 0 95 0 - 5.5-6.7 QD1 LEU 93 - QE PHE 47 far 0 81 0 - 8.8-9.4 Violated in 7 structures by 0.33 A. Peak 318 from c13ar.peaks (0.76, 7.37, 131.27 ppm; 4.57 A increased from 3.85 A): 2 out of 6 assignments used, quality = 0.99: QD1 LEU 65 + QE PHE 47 OK 98 98 100 100 3.4-4.4 2397=98, 2.1/319=92, 2.1/317=90, 3.1/315=73...(16) QD1 LEU 87 + QE PHE 47 OK 43 76 58 100 4.0-4.9 292/2.2=51, ~296=47, ~3099=46, ~290=44...(14) QD1 LEU 84 - QE PHE 47 far 0 76 0 - 5.2-6.0 HG LEU 73 - QE PHE 47 far 0 60 0 - 5.8-7.1 QD2 LEU 89 - QE PHE 47 far 0 71 0 - 7.2-7.8 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 = 1.00: QD2 LEU 65 + QE PHE 47 OK 100 100 100 100 1.9-2.8 2405=91, 303/2.2=69, 2.1/317=65, 291/2.2=49...(17) HG2 ARG 44 - QE PHE 47 far 0 100 0 - 4.7-7.3 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 = 1.00: H HIS 51 + HD2 HIS 51 OK 100 100 100 100 5.1-5.3 784/4.0=85, 5.8=83, 782/4.0=81, 5.9/69=47...(7) H THR 56 - HD2 HIS 51 far 0 100 0 - 8.1-8.4 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 2.9-3.5 3.0/88=84, 3.9/294=63, 4.4/290=53, ~95=45...(10) 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 2.6-3.5 137=86, 3.6/101=76, 742/2.4=69, 743/2.4=68...(11) 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 - 9.2-10.1 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 lone 1 87 38 3 4.0-5.1 1926/210=2 HZ2 TRP 72 - HE3 TRP 72 far 0 78 0 - 5.0-5.0 H GLU 67 - HE3 TRP 72 far 0 100 0 - 8.1-9.3 Violated in 0 structures by 0.00 A. Average quality of peak assignments : 0.839 Average number of used assignments : 0.997 Average rank of reference assignment: 1.012 Peaks with increased upper limit : 973 Peaks with decreased upper limit : 0 Protons used in less than 30% of expected peaks: Peak observation distance: 3.60 A Atom Residue Shift Peaks Used Expect HG2 PRO 98 2.187 5 2 7 QA GLY 128 3.838 38 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 4.211 0 0 5 HA3 GLY 339 4.062 0 0 6 HA PRO 340 4.693 0 0 7 QB PRO 340 2.736 0 0 9 HG2 PRO 340 2.267 0 0 5 HG3 PRO 340 2.110 0 0 5 HD2 PRO 340 3.845 0 0 7 HD3 PRO 340 3.697 0 0 7 H GLU 341 7.963 0 0 12 HA GLU 341 4.466 0 0 8 HB2 GLU 341 2.051 0 0 5 HB3 GLU 341 1.796 0 0 5 HG2 GLU 341 2.316 0 0 8 HG3 GLU 341 2.194 0 0 9 H ALA 342 7.875 0 0 7 HA ALA 342 4.059 0 0 9 QB ALA 342 1.443 0 0 8 H ALA 343 7.858 0 0 7 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 13 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 8 HD3 ARG 344 2.608 0 0 8 HE ARG 344 8.632 0 0 7 H LEU 345 8.111 0 0 11 HA LEU 345 3.763 0 0 9 HB2 LEU 345 1.756 0 0 8 HB3 LEU 345 1.390 0 0 8 HG LEU 345 1.615 0 0 7 QD1 LEU 345 0.818 0 0 7 QD2 LEU 345 0.728 0 0 7 H ARG 346 7.543 0 0 11 HA ARG 346 3.980 0 0 8 QB ARG 346 1.924 0 0 8 QG ARG 346 1.647 0 0 4 QD ARG 346 3.254 0 0 5 H PHE 347 7.650 0 0 8 HA PHE 347 4.429 0 0 13 HB2 PHE 347 3.273 0 0 9 HB3 PHE 347 3.035 0 0 9 QD PHE 347 7.244 0 0 23 QE PHE 347 7.368 0 0 20 HZ PHE 347 7.180 0 0 9 H ARG 348 8.370 0 0 10 HA ARG 348 3.834 0 0 9 QB ARG 348 1.783 0 0 7 QG ARG 348 1.618 0 0 6 QD ARG 348 2.841 0 0 6 HE ARG 348 9.927 0 0 4 H CYS 349 8.028 0 0 8 HA CYS 349 4.529 0 0 4 HB2 CYS 349 3.081 0 0 5 HB3 CYS 349 2.883 0 0 5 H PHE 350 6.894 0 0 7 HA PHE 350 4.141 0 0 5 HB2 PHE 350 3.259 0 0 11 HB3 PHE 350 2.614 0 0 11 QD PHE 350 7.023 0 0 10 QE PHE 350 7.291 0 0 10 H HIS 351 7.725 0 0 5 HA HIS 351 4.724 0 0 5 HB2 HIS 351 2.961 0 0 5 HB3 HIS 351 2.874 0 0 5 HD2 HIS 351 7.036 0 0 2 HE1 HIS 351 8.158 0 0 3 H TYR 352 8.296 0 0 6 HA TYR 352 4.101 0 0 7 QB TYR 352 2.784 0 0 10 QD TYR 352 6.816 0 0 13 QE TYR 352 6.541 0 0 15 H GLU 353 8.449 0 0 8 HA GLU 353 4.233 0 0 6 HB2 GLU 353 1.973 0 0 9 HB3 GLU 353 1.791 0 0 9 QG GLU 353 2.152 0 0 8 H GLU 354 8.438 0 0 5 HA GLU 354 3.831 0 0 8 QB GLU 354 2.017 0 0 5 QG GLU 354 2.264 0 0 6 H ALA 355 8.401 0 0 9 HA ALA 355 4.279 0 0 3 QB ALA 355 1.433 0 0 5 H THR 356 7.716 0 0 9 HA THR 356 4.253 0 0 4 HB THR 356 4.290 0 0 3 QG2 THR 356 1.283 0 0 15 H GLY 357 7.616 0 0 6 HA2 GLY 357 4.423 0 0 6 HA3 GLY 357 4.208 0 0 6 HA PRO 358 4.609 0 0 9 HB2 PRO 358 2.393 0 0 17 HB3 PRO 358 2.074 0 0 17 HG2 PRO 358 2.261 0 0 17 HG3 PRO 358 2.195 0 0 17 HD2 PRO 358 4.091 0 0 12 HD3 PRO 358 3.815 0 0 12 H GLN 359 8.491 0 0 15 HA GLN 359 3.955 0 0 10 QB GLN 359 2.109 0 0 5 HG2 GLN 359 2.502 0 0 9 HG3 GLN 359 2.449 0 0 9 HE21 GLN 359 7.618 0 0 10 HE22 GLN 359 6.913 0 0 10 H GLU 360 8.578 0 0 9 HA GLU 360 4.223 0 0 8 HB2 GLU 360 2.125 0 0 7 HB3 GLU 360 2.004 0 0 7 HG2 GLU 360 2.406 0 0 9 HG3 GLU 360 2.354 0 0 9 H ALA 361 7.789 0 0 9 HA ALA 361 4.316 0 0 10 QB ALA 361 1.893 0 0 16 H LEU 362 8.120 0 0 12 HA LEU 362 3.781 0 0 14 HB2 LEU 362 1.753 0 0 10 HB3 LEU 362 1.314 0 0 10 HG LEU 362 1.393 0 0 8 QD1 LEU 362 0.481 0 0 26 QD2 LEU 362 0.286 0 0 26 H ALA 363 7.728 0 0 8 HA ALA 363 4.101 0 0 6 QB ALA 363 1.549 0 0 7 H GLN 364 8.129 0 0 10 HA GLN 364 4.120 0 0 9 HB2 GLN 364 2.283 0 0 10 HB3 GLN 364 2.140 0 0 10 HG2 GLN 364 2.726 0 0 12 HG3 GLN 364 2.482 0 0 12 HE21 GLN 364 7.652 0 0 5 HE22 GLN 364 6.870 0 0 5 H LEU 365 8.628 0 0 12 HA LEU 365 3.917 0 0 14 HB2 LEU 365 1.946 0 0 13 HB3 LEU 365 1.349 0 0 13 HG LEU 365 0.976 0 0 6 QD1 LEU 365 0.752 0 0 29 QD2 LEU 365 0.598 0 0 29 H ARG 366 8.675 0 0 10 HA ARG 366 3.800 0 0 9 QB ARG 366 1.861 0 0 11 QG ARG 366 1.591 0 0 10 HD2 ARG 366 3.089 0 0 4 HD3 ARG 366 3.038 0 0 4 H GLU 367 7.387 0 0 9 HA GLU 367 4.212 0 0 7 QB GLU 367 2.121 0 0 7 HG2 GLU 367 2.374 0 0 12 HG3 GLU 367 2.254 0 0 12 H LEU 368 8.514 0 0 13 HA LEU 368 4.067 0 0 13 HB2 LEU 368 2.162 0 0 12 HB3 LEU 368 1.515 0 0 12 HG LEU 368 2.039 0 0 8 QD1 LEU 368 1.047 0 0 22 QD2 LEU 368 0.967 0 0 22 H CYS 369 8.588 0 0 9 HA CYS 369 3.116 0 0 12 HB2 CYS 369 2.601 0 0 12 HB3 CYS 369 2.508 0 0 12 H ARG 370 7.962 0 0 8 HA ARG 370 3.616 0 0 13 QB ARG 370 1.978 0 0 10 HG2 ARG 370 1.745 0 0 9 HG3 ARG 370 1.528 0 0 9 HD2 ARG 370 3.228 0 0 8 HD3 ARG 370 3.164 0 0 8 H GLN 371 8.308 0 0 10 HA GLN 371 3.978 0 0 7 QB GLN 371 2.140 0 0 8 HG2 GLN 371 2.706 0 0 10 HG3 GLN 371 2.449 0 0 10 HE21 GLN 371 7.863 0 0 9 HE22 GLN 371 6.725 0 0 9 H TRP 372 7.345 0 0 8 HA TRP 372 4.888 0 0 9 HB2 TRP 372 3.321 0 0 13 HB3 TRP 372 2.763 0 0 13 HD1 TRP 372 7.177 0 0 5 HE3 TRP 372 7.113 0 0 11 HE1 TRP 372 10.324 0 0 4 HZ3 TRP 372 7.099 0 0 11 HZ2 TRP 372 7.364 0 0 4 HH2 TRP 372 7.397 0 0 5 H LEU 373 7.992 0 0 12 HA LEU 373 3.235 0 0 7 HB2 LEU 373 1.257 0 0 12 HB3 LEU 373 0.972 0 0 12 HG LEU 373 0.790 0 0 9 QD1 LEU 373 0.281 0 0 24 QD2 LEU 373 -0.640 0 0 24 H ARG 374 8.350 0 0 9 HA ARG 374 4.132 0 0 6 HB2 ARG 374 1.921 0 0 4 HB3 ARG 374 1.798 0 0 4 QG ARG 374 1.586 0 0 6 QD ARG 374 3.195 0 0 4 HA PRO 375 4.349 0 0 8 QB PRO 375 2.088 0 0 10 QG PRO 375 1.986 0 0 13 HD2 PRO 375 3.999 0 0 12 HD3 PRO 375 3.178 0 0 12 H GLU 376 9.829 0 0 7 HA GLU 376 4.193 0 0 5 QB GLU 376 1.990 0 0 5 HG2 GLU 376 2.387 0 0 7 HG3 GLU 376 2.284 0 0 7 H VAL 377 7.781 0 0 11 HA VAL 377 4.425 0 0 5 HB VAL 377 2.191 0 0 4 QG1 VAL 377 0.901 0 0 11 QG2 VAL 377 0.884 0 0 11 H ARG 378 8.027 0 0 11 HA ARG 378 4.631 0 0 6 HB2 ARG 378 1.703 0 0 14 HB3 ARG 378 1.528 0 0 14 HG2 ARG 378 1.769 0 0 9 HG3 ARG 378 1.479 0 0 9 HD2 ARG 378 3.063 0 0 7 HD3 ARG 378 2.772 0 0 7 H SER 379 8.542 0 0 7 HA SER 379 4.445 0 0 7 HB2 SER 379 4.445 0 0 7 HB3 SER 379 3.996 0 0 7 H LYS 380 9.093 0 0 14 HA LYS 380 3.790 0 0 11 HB2 LYS 380 1.873 0 0 12 HB3 LYS 380 1.498 0 0 12 HG2 LYS 380 1.622 0 0 9 HG3 LYS 380 1.168 0 0 9 QD LYS 380 1.742 0 0 9 HE2 LYS 380 3.081 0 0 8 HE3 LYS 380 2.984 0 0 8 H GLU 381 8.707 0 0 13 HA GLU 381 3.833 0 0 9 HB2 GLU 381 2.013 0 0 5 HB3 GLU 381 1.939 0 0 5 HG2 GLU 381 2.417 0 0 6 HG3 GLU 381 2.220 0 0 6 H GLN 382 7.849 0 0 10 HA GLN 382 3.952 0 0 6 QB GLN 382 1.998 0 0 7 QG GLN 382 2.445 0 0 5 H MET 383 8.241 0 0 7 HA MET 383 3.662 0 0 11 HB2 MET 383 2.220 0 0 10 HB3 MET 383 1.664 0 0 10 HG2 MET 383 2.595 0 0 13 HG3 MET 383 2.149 0 0 13 QE MET 383 1.774 0 0 17 H LEU 384 8.048 0 0 10 HA LEU 384 3.763 0 0 15 QB LEU 384 1.756 0 0 10 HG LEU 384 1.819 0 0 7 QD1 LEU 384 0.738 0 0 31 H GLU 385 7.872 0 0 9 HA GLU 385 4.073 0 0 8 QB GLU 385 2.122 0 0 9 HG2 GLU 385 2.390 0 0 9 HG3 GLU 385 2.259 0 0 9 H LEU 386 7.190 0 0 14 HA LEU 386 4.190 0 0 9 HB2 LEU 386 1.765 0 0 10 HB3 LEU 386 1.338 0 0 10 HG LEU 386 1.806 0 0 9 QD1 LEU 386 0.667 0 0 13 QD2 LEU 386 0.888 0 0 13 H LEU 387 7.569 0 0 11 HA LEU 387 4.495 0 0 8 HB2 LEU 387 2.327 0 0 15 HB3 LEU 387 1.690 0 0 15 HG LEU 387 1.809 0 0 8 QD1 LEU 387 0.738 0 0 19 QD2 LEU 387 0.999 0 0 19 H VAL 388 8.961 0 0 13 HA VAL 388 3.716 0 0 12 HB VAL 388 2.323 0 0 10 QG1 VAL 388 0.905 0 0 34 QG2 VAL 388 1.112 0 0 34 H LEU 389 8.509 0 0 11 HA LEU 389 3.935 0 0 16 HB2 LEU 389 2.266 0 0 14 HB3 LEU 389 1.333 0 0 14 HG LEU 389 1.732 0 0 8 QD1 LEU 389 0.814 0 0 22 QD2 LEU 389 0.736 0 0 22 H GLU 390 7.747 0 0 11 HA GLU 390 4.037 0 0 7 QB GLU 390 2.471 0 0 5 QG GLU 390 2.139 0 0 3 H GLN 391 7.918 0 0 8 HA GLN 391 3.969 0 0 7 QB GLN 391 1.685 0 0 12 HG2 GLN 391 1.838 0 0 11 HG3 GLN 391 1.279 0 0 11 HE21 GLN 391 6.673 0 0 7 HE22 GLN 391 6.443 0 0 7 H PHE 392 9.154 0 0 8 HA PHE 392 3.992 0 0 8 HB2 PHE 392 3.102 0 0 13 HB3 PHE 392 3.051 0 0 13 QD PHE 392 6.917 0 0 17 QE PHE 392 7.048 0 0 20 HZ PHE 392 6.891 0 0 8 H LEU 393 8.134 0 0 14 HA LEU 393 3.752 0 0 13 HB2 LEU 393 1.930 0 0 12 HB3 LEU 393 1.369 0 0 12 HG LEU 393 1.996 0 0 12 QD1 LEU 393 0.933 0 0 27 QD2 LEU 393 0.796 0 0 27 H GLY 394 7.775 0 0 8 HA2 GLY 394 3.788 0 0 6 HA3 GLY 394 3.757 0 0 6 H ALA 395 7.614 0 0 6 HA ALA 395 4.497 0 0 3 QB ALA 395 1.612 0 0 10 H LEU 396 6.934 0 0 9 HA LEU 396 4.066 0 0 10 HB2 LEU 396 1.544 0 0 17 HB3 LEU 396 0.918 0 0 17 HG LEU 396 1.874 0 0 8 QD1 LEU 396 0.540 0 0 31 QD2 LEU 396 -0.073 0 0 31 HA PRO 397 4.765 0 0 4 HB2 PRO 397 2.582 0 0 11 HB3 PRO 397 2.034 0 0 11 HG2 PRO 397 2.284 0 0 13 HG3 PRO 397 2.099 0 0 13 HD2 PRO 397 3.818 0 0 16 HD3 PRO 397 3.236 0 0 16 HA PRO 398 4.161 0 0 5 HB2 PRO 398 2.399 0 0 7 HB3 PRO 398 1.988 0 0 7 HG2 PRO 398 2.187 0 0 7 HG3 PRO 398 2.101 0 0 7 HD2 PRO 398 3.897 0 0 9 HD3 PRO 398 3.835 0 0 9 H GLU 399 9.547 0 0 15 HA GLU 399 4.151 0 0 5 QB GLU 399 2.045 0 0 6 QG GLU 399 2.338 0 0 12 H ILE 400 7.361 0 0 13 HA ILE 400 4.010 0 0 13 HB ILE 400 1.815 0 0 15 QG2 ILE 400 0.898 0 0 26 HG12 ILE 400 1.577 0 0 14 HG13 ILE 400 1.165 0 0 14 QD1 ILE 400 0.878 0 0 15 H GLN 401 8.498 0 0 14 HA GLN 401 3.561 0 0 16 HB2 GLN 401 2.056 0 0 11 HB3 GLN 401 1.950 0 0 11 HG2 GLN 401 2.374 0 0 12 HG3 GLN 401 2.052 0 0 12 HE21 GLN 401 7.621 0 0 19 HE22 GLN 401 6.714 0 0 19 H ALA 402 8.082 0 0 7 HA ALA 402 4.132 0 0 4 QB ALA 402 1.446 0 0 4 H ARG 403 7.356 0 0 11 HA ARG 403 4.182 0 0 8 HB2 ARG 403 1.995 0 0 13 HB3 ARG 403 1.916 0 0 13 HG2 ARG 403 1.833 0 0 10 HG3 ARG 403 1.744 0 0 10 QD ARG 403 3.244 0 0 9 H VAL 404 7.966 0 0 9 HA VAL 404 3.797 0 0 10 HB VAL 404 1.965 0 0 12 QQG VAL 404 0.870 0 0 32 H GLN 405 8.577 0 0 8 HA GLN 405 3.973 0 0 10 QB GLN 405 2.094 0 0 8 QG GLN 405 2.400 0 0 6 HE21 GLN 405 7.257 0 0 13 HE22 GLN 405 6.696 0 0 13 H GLY 406 8.067 0 0 6 QA GLY 406 3.951 0 0 2 H GLN 407 7.462 0 0 9 HA GLN 407 4.327 0 0 4 QB GLN 407 2.299 0 0 11 QG GLN 407 2.438 0 0 7 HE21 GLN 407 7.486 0 0 12 HE22 GLN 407 6.899 0 0 12 H ARG 408 8.017 0 0 13 HA ARG 408 4.315 0 0 9 HB2 ARG 408 1.764 0 0 6 HB3 ARG 408 1.710 0 0 6 QG ARG 408 1.528 0 0 6 HD2 ARG 408 3.271 0 0 8 HD3 ARG 408 3.145 0 0 8 HA PRO 409 4.462 0 0 6 HB2 PRO 409 1.990 0 0 16 HB3 PRO 409 1.886 0 0 16 HG2 PRO 409 2.105 0 0 15 HG3 PRO 409 1.749 0 0 15 HD2 PRO 409 3.661 0 0 14 HD3 PRO 409 3.599 0 0 14 H GLY 410 8.920 0 0 10 HA2 GLY 410 4.280 0 0 5 HA3 GLY 410 3.819 0 0 5 H SER 411 7.454 0 0 13 HA SER 411 5.020 0 0 10 HB2 SER 411 4.309 0 0 10 HB3 SER 411 3.993 0 0 10 HA PRO 412 3.979 0 0 11 HB2 PRO 412 2.097 0 0 18 HB3 PRO 412 1.908 0 0 18 HG2 PRO 412 2.536 0 0 14 HG3 PRO 412 1.822 0 0 14 HD2 PRO 412 4.133 0 0 16 HD3 PRO 412 3.806 0 0 16 H GLU 413 8.930 0 0 15 HA GLU 413 3.798 0 0 10 HB2 GLU 413 2.016 0 0 6 HB3 GLU 413 1.918 0 0 6 HG2 GLU 413 2.465 0 0 5 HG3 GLU 413 2.224 0 0 5 H GLU 414 7.829 0 0 11 HA GLU 414 4.087 0 0 7 QB GLU 414 2.113 0 0 13 HG2 GLU 414 2.390 0 0 8 HG3 GLU 414 2.270 0 0 8 H ALA 415 7.947 0 0 12 HA ALA 415 3.936 0 0 11 QB ALA 415 1.405 0 0 22 H ALA 416 8.507 0 0 8 HA ALA 416 3.924 0 0 10 QB ALA 416 1.247 0 0 19 H ALA 417 7.760 0 0 9 HA ALA 417 4.241 0 0 7 QB ALA 417 1.522 0 0 6 H LEU 418 7.833 0 0 10 HA LEU 418 4.192 0 0 9 HB2 LEU 418 2.120 0 0 11 HB3 LEU 418 1.466 0 0 11 HG LEU 418 1.934 0 0 10 QD1 LEU 418 0.930 0 0 33 QD2 LEU 418 0.913 0 0 33 H VAL 419 7.903 0 0 12 HA VAL 419 3.487 0 0 10 HB VAL 419 2.270 0 0 9 QG1 VAL 419 1.094 0 0 33 QG2 VAL 419 0.982 0 0 33 H ASP 420 8.391 0 0 11 HA ASP 420 4.562 0 0 12 HB2 ASP 420 2.804 0 0 11 HB3 ASP 420 2.719 0 0 11 H GLY 421 7.966 0 0 7 QA GLY 421 3.976 0 0 3 H LEU 422 7.645 0 0 9 HA LEU 422 4.310 0 0 6 HB2 LEU 422 1.848 0 0 8 HB3 LEU 422 1.569 0 0 8 HG LEU 422 1.934 0 0 9 QD1 LEU 422 0.867 0 0 24 QD2 LEU 422 0.866 0 0 24 H ARG 423 7.804 0 0 10 HA ARG 423 4.326 0 0 7 QB ARG 423 1.973 0 0 11 HG2 ARG 423 1.822 0 0 6 HG3 ARG 423 1.753 0 0 6 QD ARG 423 3.322 0 0 10 H ARG 424 8.002 0 0 8 HA ARG 424 4.366 0 0 5 HB2 ARG 424 1.897 0 0 5 HB3 ARG 424 1.799 0 0 5 QG ARG 424 1.680 0 0 5 QD ARG 424 3.221 0 0 3 H GLU 425 8.249 0 0 6 HA GLU 425 4.588 0 0 6 HB2 GLU 425 2.058 0 0 6 HB3 GLU 425 1.935 0 0 6 QG GLU 425 2.304 0 0 4 HA PRO 426 4.437 0 0 4 HB2 PRO 426 2.312 0 0 7 HB3 PRO 426 1.981 0 0 7 QG PRO 426 2.067 0 0 5 HD2 PRO 426 3.822 0 0 7 HD3 PRO 426 3.732 0 0 7 H GLY 427 8.491 0 0 5 QA GLY 427 3.967 0 0 2 H GLY 428 7.940 0 0 5 QA GLY 428 3.838 0 0 1 Peaks: selected : 5087 with assignment : 4600 without assignment : 487 with diagonal assignment : 500 Cross peaks: with off-diagonal assignment : 4100 with unique assignment : 3665 with short-range assignment |i-j|<=1: 2756 with medium-range assignment 1<|i-j|<5 : 658 with long-range assignment |i-j|>=5: 686 Comparison with reference assignment: Cross peaks with reference assignment : 634 with identical reference assignment : 545 with compatible reference assignment : 625 with incompatible reference assignment : 8 with additional reference assignment : 2 with additional assignment : 3467