Peak 2 from n15no.peaks (10.32, 10.32, 129.30 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE1 TRP 72 + HE1 TRP 72 OK 100 100 - 100 Peak 3 from n15no.peaks (7.72, 7.72, 126.92 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H HIS 51 + H HIS 51 OK 100 100 - 100 Peak 4 from n15no.peaks (8.30, 8.30, 125.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H TYR 52 + H TYR 52 OK 100 100 - 100 Peak 5 from n15no.peaks (8.43, 8.43, 123.79 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H ARG 44 + H ARG 44 OK 100 100 - 100 H GLU 54 + H GLU 54 OK 75 75 - 100 Peak 6 from n15no.peaks (8.96, 8.96, 123.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H VAL 88 + H VAL 88 OK 100 100 - 100 Peak 7 from n15no.peaks (8.25, 8.25, 123.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 125 + H GLU 125 OK 100 100 - 100 Peak 8 from n15no.peaks (6.89, 6.89, 122.73 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H PHE 50 + H PHE 50 OK 100 100 - 100 Peak 9 from n15no.peaks (8.03, 8.03, 122.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 78 + H ARG 78 OK 100 100 - 100 Peak 10 from n15no.peaks (8.58, 8.58, 122.04 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 60 + H GLU 60 OK 100 100 - 100 Peak 12 from n15no.peaks (7.95, 7.95, 121.30 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 115 + H ALA 115 OK 100 100 - 100 Peak 13 from n15no.peaks (7.79, 7.79, 121.29 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 61 + H ALA 61 OK 100 100 - 100 Peak 14 from n15no.peaks (7.73, 7.73, 121.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 63 + H ALA 63 OK 100 100 - 100 Peak 15 from n15no.peaks (7.88, 7.88, 121.03 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 42 + H ALA 42 OK 100 100 - 100 Peak 16 from n15no.peaks (8.00, 8.00, 120.99 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 124 + H ARG 124 OK 100 100 - 100 Peak 18 from n15no.peaks (7.83, 7.83, 120.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 114 + H GLU 114 OK 100 100 - 100 Peak 19 from n15no.peaks (7.64, 7.64, 120.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 122 + H LEU 122 OK 100 100 - 100 Peak 20 from n15no.peaks (8.59, 8.59, 120.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H CYS 69 + H CYS 69 OK 100 100 - 100 Peak 21 from n15no.peaks (8.63, 8.63, 120.45 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 65 + H LEU 65 OK 100 100 - 100 Peak 22 from n15no.peaks (7.86, 7.86, 120.30 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 43 + H ALA 43 OK 100 100 - 100 Peak 23 from n15no.peaks (9.15, 9.15, 120.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H PHE 92 + H PHE 92 OK 100 100 - 100 Peak 24 from n15no.peaks (8.39, 8.39, 120.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ASP 120 + H ASP 120 OK 100 100 - 100 Peak 25 from n15no.peaks (7.76, 7.76, 120.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 117 + H ALA 117 OK 100 100 - 100 Peak 26 from n15no.peaks (8.40, 8.40, 119.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 55 + H ALA 55 OK 100 100 - 100 Peak 27 from n15no.peaks (7.39, 7.39, 119.79 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 67 + H GLU 67 OK 100 100 - 100 Peak 28 from n15no.peaks (8.51, 8.51, 119.75 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H ALA 116 + H ALA 116 OK 100 100 - 100 H LEU 68 + H LEU 68 OK 70 70 - 100 Peak 29 from n15no.peaks (7.80, 7.80, 119.44 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H ARG 123 + H ARG 123 OK 100 100 - 100 H LEU 118 + H LEU 118 OK 22 22 - 100 Peak 30 from n15no.peaks (7.90, 7.90, 119.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H VAL 119 + H VAL 119 OK 100 100 - 100 Peak 31 from n15no.peaks (8.68, 8.68, 119.18 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 66 + H ARG 66 OK 100 100 - 100 Peak 32 from n15no.peaks (6.93, 6.93, 119.17 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 96 + H LEU 96 OK 100 100 - 100 Peak 33 from n15no.peaks (9.83, 9.83, 119.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 76 + H GLU 76 OK 100 100 - 100 Peak 34 from n15no.peaks (7.92, 7.92, 119.05 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 91 + H GLN 91 OK 100 100 - 100 Peak 35 from n15no.peaks (8.24, 8.24, 119.02 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H MET 83 + H MET 83 OK 100 100 - 100 Peak 36 from n15no.peaks (8.58, 8.58, 118.94 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 105 + H GLN 105 OK 100 100 - 100 Peak 37 from n15no.peaks (8.31, 8.31, 118.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 71 + H GLN 71 OK 100 100 - 100 Peak 38 from n15no.peaks (8.05, 8.05, 118.79 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 84 + H LEU 84 OK 100 100 - 100 Peak 39 from n15no.peaks (7.19, 7.19, 118.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 86 + H LEU 86 OK 100 100 - 100 Peak 40 from n15no.peaks (7.96, 7.96, 118.73 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 70 + H ARG 70 OK 100 100 - 100 Peak 41 from n15no.peaks (7.85, 7.85, 118.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 82 + H GLN 82 OK 100 100 - 100 Peak 42 from n15no.peaks (8.08, 8.08, 118.45 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 102 + H ALA 102 OK 100 100 - 100 Peak 43 from n15no.peaks (7.65, 7.65, 118.26 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H PHE 47 + H PHE 47 OK 100 100 - 100 Peak 44 from n15no.peaks (7.46, 7.46, 118.05 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 107 + H GLN 107 OK 100 100 - 100 Peak 45 from n15no.peaks (7.54, 7.54, 118.02 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 46 + H ARG 46 OK 100 100 - 100 Peak 46 from n15no.peaks (8.49, 8.49, 118.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 59 + H GLN 59 OK 100 100 - 100 Peak 47 from n15no.peaks (7.97, 7.97, 117.89 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H VAL 104 + H VAL 104 OK 100 100 - 100 H GLU 41 + H GLU 41 OK 85 85 - 100 Peak 48 from n15no.peaks (8.11, 8.11, 117.62 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 45 + H LEU 45 OK 100 100 - 100 Peak 49 from n15no.peaks (7.87, 7.87, 117.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 85 + H GLU 85 OK 100 100 - 100 Peak 50 from n15no.peaks (9.55, 9.55, 117.56 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 99 + H GLU 99 OK 100 100 - 100 Peak 51 from n15no.peaks (8.93, 8.93, 117.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 113 + H GLU 113 OK 100 100 - 100 Peak 52 from n15no.peaks (7.36, 7.36, 117.12 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * H ARG 103 + H ARG 103 OK 100 100 - 100 H ILE 100 + H ILE 100 OK 98 98 - 100 H TRP 72 + H TRP 72 OK 89 89 - 100 Peak 53 from n15no.peaks (8.71, 8.71, 116.92 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 81 + H GLU 81 OK 100 100 - 100 Peak 54 from n15no.peaks (8.12, 8.12, 116.72 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 62 + H LEU 62 OK 100 100 - 100 Peak 55 from n15no.peaks (7.75, 7.75, 116.53 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 90 + H GLU 90 OK 100 100 - 100 Peak 56 from n15no.peaks (8.02, 8.02, 116.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 108 + H ARG 108 OK 100 100 - 100 Peak 57 from n15no.peaks (7.95, 7.94, 115.44 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * H GLY 128 + H GLY 128 OK 99 99 - 100 Peak 58 from n15no.peaks (8.54, 8.54, 115.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H SER 79 + H SER 79 OK 100 100 - 100 Peak 59 from n15no.peaks (8.03, 8.03, 115.23 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H CYS 49 + H CYS 49 OK 100 100 - 100 Peak 60 from n15no.peaks (8.13, 8.13, 115.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 93 + H LEU 93 OK 100 100 - 100 Peak 61 from n15no.peaks (7.99, 7.99, 115.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 73 + H LEU 73 OK 100 100 - 100 Peak 62 from n15no.peaks (7.78, 7.78, 114.15 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H VAL 77 + H VAL 77 OK 100 100 - 100 Peak 63 from n15no.peaks (8.35, 8.35, 112.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 74 + H ARG 74 OK 100 100 - 100 Peak 64 from n15no.peaks (7.62, 7.62, 112.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 101 + HE21 GLN 101 OK 100 100 - 100 Peak 65 from n15no.peaks (6.71, 6.71, 112.45 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 101 + HE22 GLN 101 OK 100 100 - 100 Peak 66 from n15no.peaks (7.49, 7.49, 112.33 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 107 + HE21 GLN 107 OK 100 100 - 100 Peak 67 from n15no.peaks (6.90, 6.90, 112.33 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 107 + HE22 GLN 107 OK 100 100 - 100 Peak 68 from n15no.peaks (8.37, 8.37, 112.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 48 + H ARG 48 OK 100 100 - 100 Peak 69 from n15no.peaks (7.62, 7.62, 111.94 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 59 + HE21 GLN 59 OK 100 100 - 100 Peak 70 from n15no.peaks (6.91, 6.91, 111.94 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 59 + HE22 GLN 59 OK 100 100 - 100 Peak 71 from n15no.peaks (7.86, 7.86, 111.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 71 + HE21 GLN 71 OK 100 100 - 100 Peak 72 from n15no.peaks (6.72, 6.72, 111.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 71 + HE22 GLN 71 OK 100 100 - 100 Peak 73 from n15no.peaks (7.45, 7.45, 111.47 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H SER 111 + H SER 111 OK 100 100 - 100 Peak 74 from n15no.peaks (7.65, 7.65, 110.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 64 + HE21 GLN 64 OK 100 100 - 100 Peak 75 from n15no.peaks (6.87, 6.87, 110.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 64 + HE22 GLN 64 OK 100 100 - 100 Peak 76 from n15no.peaks (7.26, 7.26, 110.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 105 + HE21 GLN 105 OK 100 100 - 100 Peak 77 from n15no.peaks (6.70, 6.70, 110.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 105 + HE22 GLN 105 OK 100 100 - 100 Peak 78 from n15no.peaks (7.72, 7.72, 110.06 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H THR 56 + H THR 56 OK 100 100 - 100 Peak 79 from n15no.peaks (8.49, 8.49, 109.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 127 + H GLY 127 OK 100 100 - 100 Peak 80 from n15no.peaks (8.58, 8.58, 109.53 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 39 + H GLY 39 OK 100 100 - 100 Peak 81 from n15no.peaks (7.62, 7.62, 108.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 57 + H GLY 57 OK 100 100 - 100 Peak 82 from n15no.peaks (8.92, 8.92, 107.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 110 + H GLY 110 OK 100 100 - 100 Peak 83 from n15no.peaks (7.97, 7.97, 105.36 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 121 + H GLY 121 OK 100 100 - 100 Peak 84 from n15no.peaks (7.78, 7.78, 104.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 94 + H GLY 94 OK 100 100 - 100 Peak 85 from n15no.peaks (9.09, 9.09, 119.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LYS 80 + H LYS 80 OK 100 100 - 100 Peak 87 from n15no.peaks (8.45, 8.45, 126.41 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 53 + H GLU 53 OK 100 100 - 100 Peak 89 from n15no.peaks (6.67, 6.67, 114.91 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 91 + HE21 GLN 91 OK 100 100 - 100 Peak 90 from n15no.peaks (8.07, 8.07, 106.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 106 + H GLY 106 OK 100 100 - 100 Peak 93 from n15no.peaks (8.50, 8.50, 120.82 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H GLN 101 + H GLN 101 OK 100 100 - 100 H LEU 89 + H LEU 89 OK 81 81 - 100 Peak 94 from n15no.peaks (8.51, 8.51, 120.96 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H LEU 89 + H LEU 89 OK 100 100 - 100 H GLN 101 + H GLN 101 OK 81 81 - 100 Peak 95 from n15no.peaks (7.61, 7.61, 121.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 95 + H ALA 95 OK 100 100 - 100 Peak 96 from n15no.peaks (7.57, 7.57, 121.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 87 + H LEU 87 OK 100 100 - 100 Peak 97 from n15no.peaks (7.83, 7.83, 119.62 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H LEU 118 + H LEU 118 OK 100 100 - 100 H ARG 123 + H ARG 123 OK 22 22 - 100 Peak 98 from n15no.peaks (7.96, 7.96, 118.08 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H GLU 41 + H GLU 41 OK 100 100 - 100 H VAL 104 + H VAL 104 OK 85 85 - 100 Peak 99 from n15no.peaks (8.13, 8.13, 118.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 64 + H GLN 64 OK 100 100 - 100 Peak 100 from n15no.peaks (6.44, 6.44, 114.91 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 91 + HE22 GLN 91 OK 100 100 - 100 Peak 102 from n15no.peaks (8.44, 8.44, 123.96 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H GLU 54 + H GLU 54 OK 100 100 - 100 H ARG 44 + H ARG 44 OK 75 75 - 100 Peak 103 from n15no.peaks (8.51, 8.51, 119.52 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H LEU 68 + H LEU 68 OK 100 100 - 100 H ALA 116 + H ALA 116 OK 70 70 - 100 Peak 104 from n15no.peaks (7.34, 7.34, 117.18 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * H TRP 72 + H TRP 72 OK 100 100 - 100 H ARG 103 + H ARG 103 OK 89 89 - 100 H ILE 100 + H ILE 100 OK 77 77 - 100 Peak 105 from n15no.peaks (7.36, 7.36, 117.18 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * H ILE 100 + H ILE 100 OK 100 100 - 100 H ARG 103 + H ARG 103 OK 98 98 - 100 H TRP 72 + H TRP 72 OK 77 77 - 100 Peak 106 from n15no.peaks (-0.64, 7.99, 115.01 ppm; 4.46 A increased from 3.75 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 73 + H LEU 73 OK 100 100 100 100 3.4-4.3 1789=99, 2.1/1928=90, 2.1/1936=79, 3.1/752=77...(19) QD2 LEU 73 - H LEU 373 far 0 100 0 - 4.8-6.9 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 9 assignments used, quality = 0.97: HA ARG 66 + H GLU 67 OK 97 97 100 100 3.4-3.6 3.6=100 HD3 PRO 112 - H GLU 367 far 0 100 0 - 6.2-9.3 HA LEU 62 - H GLU 67 far 0 60 0 - 6.3-8.1 HA GLU 81 - H GLU 367 far 0 76 0 - 6.6-8.5 HA ARG 66 - H GLU 367 far 0 97 0 - 7.2-8.8 HA GLU 113 - H GLU 367 far 0 96 0 - 8.5-10.7 HA LYS 80 - H GLU 367 far 0 83 0 - 8.7-10.7 HA ARG 48 - H GLU 67 far 0 73 0 - 8.8-10.3 HA LEU 62 - H GLU 367 far 0 60 0 - 8.8-11.6 Violated in 0 structures by 0.00 A. Peak 113 from n15no.peaks (4.53, 8.58, 109.53 ppm; 3.80 A): 1 out of 1 assignment used, quality = 0.97: HA PRO 38 + H GLY 39 OK 97 97 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 114 from n15no.peaks (4.75, 8.58, 109.53 ppm; 3.78 A): 0 out of 0 assignments used, quality = 0.00: Peak 118 from n15no.peaks (4.48, 7.96, 118.08 ppm; 3.53 A): 1 out of 2 assignments used, quality = 0.96: HA GLU 41 + H GLU 41 OK 96 96 100 100 2.8-2.8 3.0=100 HA PRO 109 - H VAL 104 far 0 72 0 - 8.4-9.9 Violated in 0 structures by 0.00 A. Peak 120 from n15no.peaks (4.47, 7.88, 121.03 ppm; 4.08 A): 1 out of 1 assignment used, quality = 0.99: HA GLU 41 + H ALA 42 OK 99 99 100 100 3.4-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 121 from n15no.peaks (8.44, 7.86, 120.30 ppm; 3.58 A): 1 out of 1 assignment used, quality = 0.91: H ARG 44 + H ALA 43 OK 91 92 100 99 2.4-2.8 123=91, 716/2.9=60, 160/129=32, 579/4.6=28...(12) Violated in 0 structures by 0.00 A. Peak 122 from n15no.peaks (8.12, 8.43, 123.79 ppm; 3.89 A): 1 out of 1 assignment used, quality = 0.93: H LEU 45 + H ARG 44 OK 93 93 100 100 2.6-2.8 124=91, 4.6/710=40, 130/128=34, 125/127=31...(18) 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 2.4-2.8 121=91, 1654/722=56, 129/128=30, 4.6/579=24...(12) H ALA 42 - H ARG 44 far 0 97 0 - 4.1-4.5 HE21 GLN 71 - H ARG 44 far 0 100 0 - 7.3-9.1 Violated in 0 structures by 0.00 A. Peak 124 from n15no.peaks (8.44, 8.11, 117.62 ppm; 3.69 A): 1 out of 1 assignment used, quality = 0.97: H ARG 44 + H LEU 45 OK 97 98 100 99 2.6-2.8 122=78, 715/4.6=37, 160/130=33, 709/4.8=26...(19) 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 2.9-3.1 126=98, 665/685=52, 667/687=39, 664/684=31...(16) 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 2.9-3.1 125=86, 685/665=48, 687/667=36, 684/664=28...(16) Violated in 0 structures by 0.00 A. Peak 127 from n15no.peaks (8.41, 7.54, 118.02 ppm; 4.97 A increased from 4.42 A): 1 out of 1 assignment used, quality = 0.92: H ARG 44 + H ARG 46 OK 92 92 100 100 4.7-5.0 3.6/1576=75, 4.6/126=68, 3.0/663=67, 3.6/1653=39...(17) Violated in 3 structures by 0.00 A. Peak 128 from n15no.peaks (4.47, 8.43, 123.79 ppm; 4.01 A): 1 out of 3 assignments used, quality = 0.89: HA GLU 41 + H ARG 44 OK 89 99 100 90 3.0-3.5 129/123=42, 130/124=40, 3.6/579=39, 52/647=32...(6) HA ALA 95 - H GLU 54 far 0 53 0 - 8.5-9.8 HA LEU 87 - H ARG 44 far 0 78 0 - 8.5-9.6 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 = 0.90: HA GLU 41 + H ALA 43 OK 90 92 100 98 3.6-4.3 160/121=69, 5.0/698=57, 5.3/740=43, 5.1/695=40...(8) Violated in 0 structures by 0.00 A. Peak 130 from n15no.peaks (4.47, 8.11, 117.62 ppm; 4.72 A increased from 4.44 A): 1 out of 1 assignment used, quality = 0.86: HA GLU 41 + H LEU 45 OK 86 100 95 90 3.8-4.8 160/124=70, 5.4/680=47, 650/7.8=20, 129/8.0=18 Violated in 1 structures by 0.01 A. Peak 131 from n15no.peaks (7.24, 7.65, 118.26 ppm; 4.27 A): 1 out of 1 assignment used, quality = 0.99: QD PHE 47 + H PHE 47 OK 99 99 100 100 3.4-4.0 4.6=82, 2.4/674=81, 2.4/675=80, 101/3.0=75...(13) 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 2.5-2.8 136=91, 4.1/674=44, 4.1/675=43, 4.3/131=36...(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 2.8-2.8 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 6 assignments used, quality = 0.80: HA ALA 43 + H ARG 44 OK 80 80 100 100 3.5-3.6 3.6=100 HA ALA 42 - H ARG 44 far 0 80 0 - 4.3-4.9 HA LEU 96 - H GLU 54 far 0 95 0 - 6.1-8.3 HA LEU 68 - H ARG 44 far 0 72 0 - 6.8-7.7 HA2 GLY 39 - H ARG 44 far 0 78 0 - 7.7-8.7 HA GLU 90 - H ARG 44 far 0 69 0 - 10.0-13.8 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 99 2.3-2.8 138=96, 762/3.3=48, 4.3/747=36, 5.3/744=24...(9) Violated in 0 structures by 0.00 A. Peak 136 from n15no.peaks (7.65, 8.37, 112.28 ppm; 3.89 A): 1 out of 2 assignments used, quality = 1.00: H PHE 47 + H ARG 48 OK 100 100 100 100 2.5-2.8 132=99, 674/4.1=47, 675/4.1=46, 131/4.3=38...(12) HE21 GLN 64 - H ARG 48 far 0 100 0 - 9.2-13.2 Violated in 0 structures by 0.00 A. Peak 137 from n15no.peaks (7.25, 8.37, 112.28 ppm; 4.60 A): 1 out of 1 assignment used, quality = 0.99: QD PHE 47 + H ARG 48 OK 99 99 100 100 2.0-3.1 4.3=100 Violated in 0 structures by 0.00 A. Peak 138 from n15no.peaks (8.37, 8.03, 115.23 ppm; 3.44 A): 1 out of 1 assignment used, quality = 0.96: H ARG 48 + H CYS 49 OK 96 100 100 96 2.3-2.8 135=77, 3.3/762=44, 747/4.3=31, 744/5.3=20...(9) Violated in 0 structures by 0.00 A. Peak 139 from n15no.peaks (6.89, 8.03, 115.23 ppm; 3.34 A): 1 out of 3 assignments used, quality = 1.00: H PHE 50 + H CYS 49 OK 100 100 100 100 2.1-2.6 141=100, 4.4/761=32, 773/760=31, 770/3.6=30...(11) HE22 GLN 64 - H CYS 49 far 0 78 0 - 6.7-12.6 QD PHE 92 - H CYS 49 far 0 71 0 - 9.2-11.0 Violated in 0 structures by 0.00 A. Peak 140 from n15no.peaks (7.72, 6.89, 122.73 ppm; 4.67 A increased from 4.15 A): 1 out of 3 assignments used, quality = 1.00: H HIS 51 + H PHE 50 OK 100 100 100 100 4.4-4.6 4.5=100 H ALA 63 - H PHE 50 far 0 100 0 - 6.9-8.3 H GLU 90 - H PHE 50 far 0 76 0 - 9.5-11.4 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 2.1-2.6 139=98, 761/4.4=32, 760/773=31, 3.6/770=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): 2 out of 4 assignments used, quality = 1.00: HD2 HIS 51 + H HIS 51 OK 98 100 100 98 1.7-2.0 320=71, 4.0/782=49, 69/796=49, 4.0/2055=45...(9) QD PHE 50 + H HIS 51 OK 96 97 100 98 1.8-3.3 81/796=71, 4.5=67, 2.5/781=57, 6.4/782=22...(7) QE PHE 92 - H HIS 351 far 0 92 0 - 7.7-9.8 QE PHE 92 - H HIS 51 far 0 92 0 - 7.9-9.8 Violated in 0 structures by 0.00 A. Peak 143 from n15no.peaks (6.89, 7.72, 126.92 ppm; 4.75 A increased from 4.23 A): 1 out of 7 assignments used, quality = 1.00: H PHE 50 + H HIS 51 OK 100 100 100 100 4.4-4.6 4.5=100 HE22 GLN 64 - H HIS 51 far 0 78 0 - 4.9-9.6 QD PHE 92 - H HIS 51 far 0 71 0 - 7.5-8.8 QD PHE 92 - H HIS 351 far 0 71 0 - 8.7-10.4 HZ PHE 92 - H HIS 351 far 0 100 0 - 9.0-11.8 HZ PHE 92 - H HIS 51 far 0 100 0 - 9.2-11.6 HE22 GLN 59 - H HIS 51 far 0 81 0 - 9.5-11.6 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 3.2-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 146 from n15no.peaks (4.54, 8.03, 115.23 ppm; 3.67 A): 1 out of 1 assignment used, quality = 0.99: HA CYS 49 + H CYS 49 OK 99 99 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 147 from n15no.peaks (4.31, 8.37, 112.28 ppm; 4.69 A): 0 out of 1 assignment used, quality = 0.00: HA ALA 61 + H ARG 48 far 0 99 0 - 8.5-10.5 Violated in 20 structures by 4.85 A. Peak 148 from n15no.peaks (7.73, 8.30, 125.12 ppm; 4.73 A): 1 out of 3 assignments used, quality = 1.00: H HIS 51 + H TYR 52 OK 100 100 100 100 4.3-4.4 4.6=100 H THR 56 - H TYR 52 far 0 95 0 - 6.9-7.7 H ALA 63 - H TYR 52 far 0 100 0 - 7.2-8.6 Violated in 0 structures by 0.00 A. Peak 149 from n15no.peaks (6.83, 8.30, 125.12 ppm; 4.15 A): 1 out of 2 assignments used, quality = 0.92: QD TYR 52 + H TYR 52 OK 92 92 100 100 3.6-4.1 2.1/791=90, 62=80, 41/2.9=44, 61/4.6=44...(11) QD TYR 52 - H TYR 352 far 0 92 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 150 from n15no.peaks (6.82, 8.45, 126.41 ppm; 4.40 A): 1 out of 2 assignments used, quality = 0.99: QD TYR 52 + H GLU 53 OK 99 99 100 100 2.0-2.8 61=98, 3.7/2073=71, 2088/2093=55, 62/4.6=46...(11) QD TYR 52 - H GLU 353 far 0 99 0 - 9.1-11.1 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 = 0.91: HA HIS 51 + H TYR 52 OK 91 100 100 91 2.2-2.4 3.6=70, 3.0/790=35, 1718/1727=26, 5.2/791=21...(6) Violated in 0 structures by 0.00 A. Peak 152 from n15no.peaks (7.04, 8.30, 125.12 ppm; 5.35 A increased from 4.75 A): 1 out of 4 assignments used, quality = 1.00: HD2 HIS 51 + H TYR 52 OK 100 100 100 100 4.3-5.3 4.6/151=79, 4.0/790=76, 5.9=73, 320/4.6=65...(9) QE PHE 92 - H TYR 52 poor 18 97 23 81 5.0-7.0 1722/1727=81 QD PHE 50 - H TYR 52 far 2 92 3 - 5.4-6.3 QE PHE 92 - H TYR 352 far 0 97 0 - 7.7-8.5 Violated in 0 structures by 0.00 A. Peak 153 from n15no.peaks (7.72, 8.40, 119.93 ppm; 3.86 A): 1 out of 2 assignments used, quality = 0.99: H THR 56 + H ALA 55 OK 99 100 100 100 1.8-2.1 154=96, 1707/2.9=65, 813/3.6=37, 4.0/812=30...(11) H HIS 51 - H ALA 55 far 0 100 0 - 8.1-9.6 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 2 assignments used, quality = 1.00: H ALA 55 + H THR 56 OK 100 100 100 100 1.8-2.1 153=100, 2.9/1707=66, 3.6/813=38, 812/4.0=31...(11) H ASP 120 - H THR 356 far 0 97 0 - 5.8-7.0 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 = 0.95: HB THR 56 + H THR 56 OK 86 97 100 88 2.2-3.1 2119=44, ~111=20, ~704=20, 2118/4.6=20...(10) 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 - 3.3-3.5 Violated in 0 structures by 0.00 A. Peak 156 from n15no.peaks (4.26, 8.40, 119.93 ppm; 3.36 A): 1 out of 5 assignments used, quality = 0.89: HA ALA 55 + H ALA 55 OK 89 89 100 100 2.9-2.9 2.9=100 HA GLU 53 - H ALA 55 far 0 60 0 - 3.6-4.1 HB THR 56 - H ALA 55 far 0 63 0 - 3.6-5.0 HA ALA 117 - H ALA 355 far 0 81 0 - 4.4-6.2 HA THR 56 - H ALA 55 far 0 98 0 - 4.5-4.9 Violated in 0 structures by 0.00 A. Peak 158 from n15no.peaks (4.44, 7.62, 108.98 ppm; 3.33 A): 1 out of 2 assignments used, quality = 0.92: HA3 GLY 57 + H GLY 57 OK 92 92 100 100 2.3-2.5 2.9=100 HA PRO 126 - H GLY 357 far 0 100 0 - 8.6-18.3 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 = 0.99: H GLU 53 + H GLY 57 OK 96 98 100 98 1.5-3.9 1775/4.1=54, 2130/2.9=53, 5.6/2185=38, 2093/823=38...(9) H GLU 54 + H GLY 57 OK 67 100 73 92 4.5-5.3 3.0/2185=63, 5.8/8151=32, 4.8/823=30, 6.3/2124=26...(6) Violated in 0 structures by 0.00 A. Peak 160 from n15no.peaks (4.47, 8.44, 123.96 ppm; 3.80 A): 1 out of 3 assignments used, quality = 0.69: HA GLU 41 + H ARG 44 OK 69 79 100 87 3.0-3.5 3.6/579=40, 129/121=38, 130/124=36, 52/54=29...(6) HA ALA 95 - H GLU 54 far 0 76 0 - 8.5-9.8 HA LEU 87 - H ARG 44 far 0 60 0 - 8.5-9.6 Violated in 0 structures by 0.00 A. Peak 161 from n15no.peaks (8.13, 8.49, 118.12 ppm; 5.50 A increased from 4.76 A): 1 out of 6 assignments used, quality = 0.82: H LEU 62 + H GLN 59 OK 82 97 85 100 4.5-5.7 2215/2.9=88, 875/3.5=72, 173/162=68, 175/4.7=59...(15) H LEU 62 - H GLN 359 far 5 97 5 - 5.6-6.9 H GLN 64 - H GLN 59 far 0 100 0 - 6.7-9.9 H LEU 93 - H GLN 359 far 0 100 0 - 6.9-9.7 H LEU 93 - H GLN 59 far 0 100 0 - 9.2-12.0 H GLN 64 - H GLN 359 far 0 100 0 - 9.7-12.0 Violated in 6 structures by 0.04 A. Peak 162 from n15no.peaks (7.80, 8.49, 118.12 ppm; 5.28 A increased from 4.23 A): 1 out of 4 assignments used, quality = 0.91: H ALA 61 + H GLN 59 OK 91 98 93 100 3.9-5.4 172/4.7=77, 872/3.5=67, 173/161=60, 6.5/837=50...(14) H ALA 61 - H GLN 359 far 0 98 0 - 5.4-8.0 H GLY 94 - H GLN 359 far 0 76 0 - 8.4-10.1 H GLY 94 - H GLN 59 far 0 76 0 - 9.0-11.6 Violated in 5 structures by 0.03 A. Peak 163 from n15no.peaks (7.63, 8.49, 118.12 ppm; 4.61 A): 1 out of 9 assignments used, quality = 0.98: HE21 GLN 59 + H GLN 59 OK 98 98 100 100 2.4-3.8 3.9/837=76, 850/8135=69, 3.5/835=67, 165=55...(15) HE21 GLN 59 - H GLN 359 far 5 98 5 - 4.6-8.1 H GLY 57 - H GLN 59 far 0 97 0 - 6.2-7.1 H ALA 95 - H GLN 359 far 0 95 0 - 6.7-7.6 H ALA 95 - H GLN 59 far 0 95 0 - 6.8-9.3 HE21 GLN 64 - H GLN 59 far 0 71 0 - 8.0-10.6 H GLY 57 - H GLN 359 far 0 97 0 - 8.4-11.2 HE21 GLN 101 - H GLN 359 far 0 99 0 - 9.1-11.1 HE21 GLN 101 - H GLN 59 far 0 99 0 - 9.2-12.7 Violated in 0 structures by 0.00 A. Peak 164 from n15no.peaks (6.92, 8.49, 118.12 ppm; 4.71 A): 2 out of 6 assignments used, quality = 0.98: HE22 GLN 59 + H GLN 59 OK 97 97 100 100 0.9-3.4 1.7/163=82, 3.9/837=78, 856/8135=69, 3.5/835=69...(21) QD PHE 92 + H GLN 359 OK 39 99 40 97 3.8-5.8 147/8218=62, 1687/839=43, 2.2/133=34, ~111=31...(15) HE22 GLN 59 - H GLN 359 far 15 97 15 - 3.9-7.1 QD PHE 92 - H GLN 59 far 0 99 0 - 5.3-7.9 H LEU 96 - H GLN 59 far 0 97 0 - 6.9-9.0 H LEU 96 - H GLN 359 far 0 97 0 - 7.1-7.9 Violated in 0 structures by 0.00 A. Peak 165 from n15no.peaks (8.50, 7.62, 111.94 ppm; 4.28 A): 2 out of 5 assignments used, quality = 1.00: H GLN 59 + HE21 GLN 59 OK 100 100 100 100 2.4-3.8 163=78, 837/3.9=68, 835/3.5=58, 164/1.7=48...(12) H ALA 116 + HE21 GLN 359 OK 77 97 80 100 2.3-5.0 2.9/850=73, 3.0/844=62, ~856=47, 965/1.7=39...(17) H GLN 59 - HE21 GLN 359 far 0 100 0 - 4.6-8.1 H GLN 101 - HE21 GLN 359 far 0 100 0 - 6.5-7.5 H ALA 116 - HE21 GLN 59 far 0 97 0 - 9.6-12.5 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 8 assignments used, quality = 1.00: HE21 GLN 59 + HE22 GLN 59 OK 100 100 100 100 1.7-1.7 1.7=100 H GLY 57 - HE22 GLN 59 far 0 100 0 - 5.9-6.7 H ALA 95 - HE22 GLN 359 far 0 99 0 - 6.1-7.4 HE21 GLN 59 - HE22 GLN 359 far 0 100 0 - 6.2-9.5 HE21 GLN 101 - HE22 GLN 359 far 0 100 0 - 8.0-9.7 H LEU 122 - HE22 GLN 359 far 0 71 0 - 8.2-10.4 H ALA 95 - HE22 GLN 59 far 0 99 0 - 8.7-11.5 H GLY 57 - HE22 GLN 359 far 0 100 0 - 9.3-11.6 Violated in 0 structures by 0.00 A. Peak 167 from n15no.peaks (8.50, 6.91, 111.94 ppm; 4.45 A): 2 out of 5 assignments used, quality = 1.00: H GLN 59 + HE22 GLN 59 OK 100 100 100 100 0.9-3.4 163/1.7=74, 837/3.9=72, 835/3.5=62, 164=59...(21) H ALA 116 + HE22 GLN 359 OK 96 97 100 100 2.2-4.2 2.9/856=75, ~850=52, 965=48, ~844=46...(18) H GLN 59 - HE22 GLN 359 far 15 100 15 - 3.9-7.1 H GLN 101 - HE22 GLN 359 far 0 100 0 - 7.3-8.8 H ALA 116 - HE22 GLN 59 far 0 97 0 - 9.1-11.3 Violated in 0 structures by 0.00 A. Peak 168 from n15no.peaks (6.93, 7.62, 111.94 ppm; 2.40 A): 1 out of 6 assignments used, quality = 0.85: HE22 GLN 59 + HE21 GLN 59 OK 85 85 100 100 1.7-1.7 1.7=100 QD PHE 92 - HE21 GLN 359 far 0 92 0 - 3.9-5.5 H LEU 96 - HE21 GLN 359 far 0 100 0 - 4.8-6.9 HE22 GLN 59 - HE21 GLN 359 far 0 85 0 - 6.2-9.5 QD PHE 92 - HE21 GLN 59 far 0 92 0 - 7.8-10.4 H LEU 96 - HE21 GLN 59 far 0 100 0 - 9.8-12.0 Violated in 0 structures by 0.00 A. Peak 169 from n15no.peaks (4.61, 8.49, 118.12 ppm; 4.41 A): 2 out of 2 assignments used, quality = 1.00: HA PRO 58 + H GLN 59 OK 100 100 100 100 3.5-3.6 3.5=100 HA PRO 58 + H GLN 359 OK 50 100 60 83 3.4-6.3 2.3/2172=29, 2.3/2176=27, 3.8/836=21, 2159/5.0=20...(9) Violated in 0 structures by 0.00 A. Peak 170 from n15no.peaks (4.44, 8.49, 118.12 ppm; 5.50 A increased from 4.54 A): 1 out of 2 assignments used, quality = 0.83: HA3 GLY 57 + H GLN 59 OK 83 92 90 100 4.8-5.6 1.8/831=89, 3.7/834=83, 3.7/832=80, 6.6=57...(7) HA3 GLY 57 - H GLN 359 far 0 92 0 - 6.7-9.9 Violated in 5 structures by 0.03 A. Peak 171 from n15no.peaks (8.11, 8.58, 122.04 ppm; 4.93 A increased from 4.38 A): 1 out of 5 assignments used, quality = 0.95: H LEU 62 + H GLU 60 OK 95 95 100 100 4.0-4.9 175=93, 177/174=85, 2215/3.6=70, 882/1671=60...(16) H GLN 64 - H GLU 60 far 2 78 3 - 5.0-7.5 H LEU 62 - H GLU 360 far 0 95 0 - 6.3-9.2 H LEU 93 - H GLU 360 far 0 65 0 - 7.5-9.3 H LEU 93 - H GLU 60 far 0 65 0 - 9.5-12.8 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 4 assignments used, quality = 0.93: H ALA 61 + H GLU 60 OK 93 99 95 99 2.6-3.3 174=87, 4.1/862=33, 4.1/2250=30, 2.9/1671=25...(13) H ALA 61 - H GLU 360 far 0 99 0 - 7.0-11.0 H GLY 94 - H GLU 360 far 0 78 0 - 8.8-10.8 H GLY 94 - H GLU 60 far 0 78 0 - 9.0-11.8 Violated in 5 structures by 0.02 A. Peak 173 from n15no.peaks (8.12, 7.79, 121.29 ppm; 3.27 A): 1 out of 6 assignments used, quality = 1.00: H LEU 62 + H ALA 61 OK 100 100 100 100 1.8-3.0 177=100, 882/2.9=55, 176/178=35, 175/172=26...(20) H GLN 64 - H ALA 61 far 0 100 0 - 4.2-6.2 H LEU 62 - H ALA 361 far 0 100 0 - 6.9-9.3 H LEU 93 - H ALA 61 far 0 98 0 - 7.7-10.1 H LEU 93 - H ALA 361 far 0 98 0 - 8.7-11.6 H GLN 64 - H ALA 361 far 0 100 0 - 10.0-13.0 Violated in 0 structures by 0.00 A. Peak 174 from n15no.peaks (8.58, 7.79, 121.29 ppm; 3.31 A): 1 out of 2 assignments used, quality = 1.00: H GLU 60 + H ALA 61 OK 100 100 100 100 2.6-3.3 172=99, 862/4.1=36, 2250/4.1=34, 1671/2.9=29...(13) H GLU 60 - H ALA 361 far 0 100 0 - 7.0-11.0 Violated in 2 structures by 0.01 A. Peak 175 from n15no.peaks (8.59, 8.12, 116.72 ppm; 4.89 A increased from 4.12 A): 1 out of 2 assignments used, quality = 0.98: H GLU 60 + H LEU 62 OK 98 98 100 100 4.0-4.9 171=91, 172/177=88, 3.6/2215=73, 1671/882=66...(15) H GLU 60 - H LEU 362 far 0 98 0 - 6.3-9.2 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 6 assignments used, quality = 0.97: H ALA 63 + H LEU 62 OK 97 100 100 97 2.0-2.7 179=57, 178/177=33, 899/883=31, 4.6/885=25...(19) H ALA 63 - H LEU 362 far 0 100 0 - 5.7-8.3 H HIS 51 - H LEU 62 far 0 99 0 - 5.8-7.1 H ALA 117 - H LEU 362 far 0 60 0 - 7.8-9.3 H THR 56 - H LEU 62 far 0 92 0 - 8.9-10.8 H GLU 90 - H LEU 62 far 0 90 0 - 9.0-11.5 Violated in 0 structures by 0.00 A. Peak 177 from n15no.peaks (7.79, 8.12, 116.72 ppm; 3.09 A): 1 out of 3 assignments used, quality = 0.99: H ALA 61 + H LEU 62 OK 99 100 100 99 1.8-3.0 173=84, 2.9/882=50, 178/176=31, 172/175=22...(18) H GLY 94 - H LEU 62 far 0 92 0 - 5.6-7.9 H ALA 61 - H LEU 362 far 0 100 0 - 6.9-9.3 Violated in 0 structures by 0.00 A. Peak 178 from n15no.peaks (7.80, 7.73, 121.10 ppm; 4.14 A increased from 3.31 A): 1 out of 4 assignments used, quality = 0.94: H ALA 61 + H ALA 63 OK 94 99 98 97 2.7-4.2 177/176=74, 3.6/389=54, 8217/5.1=34, 6.7/899=22...(10) H GLY 94 - H ALA 63 far 0 78 0 - 7.6-9.3 H ALA 61 - H ALA 363 far 0 99 0 - 7.7-10.5 H GLY 94 - H ALA 363 far 0 78 0 - 9.7-11.4 Violated in 1 structures by 0.00 A. Peak 179 from n15no.peaks (8.12, 7.73, 121.10 ppm; 2.83 A): 2 out of 6 assignments used, quality = 0.99: H LEU 62 + H ALA 63 OK 96 100 100 96 2.0-2.7 176=72, 177/178=26, 883/899=24, 885/4.6=19...(19) H GLN 64 + H ALA 63 OK 72 99 78 93 2.6-3.2 180=69, 911/900=43, 201/202=18, 907/895=18...(14) H LEU 62 - H ALA 363 far 0 100 0 - 5.7-8.3 H LEU 93 - H ALA 363 far 0 97 0 - 7.4-9.4 H LEU 93 - H ALA 63 far 0 97 0 - 8.1-9.7 H GLN 64 - H ALA 363 far 0 99 0 - 9.4-11.2 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 5 assignments used, quality = 0.85: H ALA 63 + H GLN 64 OK 85 99 93 94 2.6-3.2 900/911=54, 179=42, 202/201=28, 895/907=24...(14) H HIS 51 - H GLN 64 far 0 97 0 - 6.3-7.6 H ALA 117 - H GLN 364 far 0 73 0 - 8.1-9.8 H GLU 90 - H GLN 364 far 0 97 0 - 8.1-10.8 H ALA 63 - H GLN 364 far 0 99 0 - 9.4-11.2 Violated in 1 structures by 0.00 A. Peak 181 from n15no.peaks (8.65, 8.13, 118.48 ppm; 3.29 A): 1 out of 3 assignments used, quality = 0.82: H LEU 65 + H GLN 64 OK 82 83 100 99 2.7-3.2 201=75, 931/909=35, 1698/1697=33, 4.3/2347=31...(17) H ARG 66 - H GLN 64 far 0 65 0 - 4.2-5.3 H ARG 66 - H GLN 364 far 0 65 0 - 9.3-11.1 Violated in 0 structures by 0.00 A. Peak 182 from n15no.peaks (6.87, 7.65, 110.83 ppm; 2.40 A): 1 out of 3 assignments used, quality = 1.00: HE22 GLN 64 + HE21 GLN 64 OK 100 100 100 100 1.7-1.7 1.7=100 H PHE 50 - HE21 GLN 64 far 0 68 0 - 5.6-10.0 HZ PHE 92 - HE21 GLN 364 far 0 76 0 - 7.2-11.6 Violated in 0 structures by 0.00 A. Peak 183 from n15no.peaks (7.66, 6.87, 110.81 ppm; 2.40 A): 1 out of 2 assignments used, quality = 0.99: HE21 GLN 64 + HE22 GLN 64 OK 99 99 100 100 1.7-1.7 1.7=100 H PHE 47 - HE22 GLN 64 far 0 99 0 - 8.5-13.6 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 5 assignments used, quality = 0.00: HB2 SER 111 + HE22 GLN 364 far 1 60 3 - 3.4-10.1 HB THR 56 + HE22 GLN 64 far 0 97 0 - 4.8-9.0 HA THR 56 + HE22 GLN 64 far 0 65 0 - 6.1-8.3 HA3 GLY 110 + HE22 GLN 364 far 0 100 0 - 8.6-15.2 HA ALA 55 + HE22 GLN 64 far 0 100 0 - 9.4-12.9 Violated in 20 structures by 1.98 A. Peak 185 from n15no.peaks (4.29, 7.65, 110.83 ppm; 4.38 A): 0 out of 5 assignments used, quality = 0.00: HB THR 56 + HE21 GLN 64 far 5 100 5 - 4.1-7.8 HA ALA 61 + HE21 GLN 64 far 2 63 3 - 4.5-6.1 HB2 SER 111 + HE21 GLN 364 far 0 81 0 - 5.0-8.8 HA ALA 55 + HE21 GLN 64 far 0 98 0 - 9.2-11.9 HA3 GLY 110 + HE21 GLN 364 far 0 99 0 - 9.8-14.4 Violated in 19 structures by 0.77 A. Peak 186 from n15no.peaks (6.93, 8.12, 116.72 ppm; 5.14 A increased from 4.57 A): 2 out of 5 assignments used, quality = 0.94: QD PHE 92 + H LEU 362 OK 77 96 88 92 3.8-5.3 2.2/187=63, 147/888=26, 150/886=21, 106=19...(11) QD PHE 92 + H LEU 62 OK 73 96 78 99 3.1-5.6 147/4.4=68, 1852/3.0=68, 2298/2300=34, 150/886=31...(14) HE22 GLN 59 - H LEU 62 far 0 90 0 - 5.6-7.8 HE22 GLN 59 - H LEU 362 far 0 90 0 - 5.8-8.2 H LEU 96 - H LEU 62 far 0 100 0 - 6.0-7.7 Violated in 0 structures by 0.00 A. Peak 187 from n15no.peaks (7.06, 8.12, 116.72 ppm; 4.66 A): 2 out of 3 assignments used, quality = 0.92: QE PHE 92 + H LEU 362 OK 89 99 93 97 3.5-4.9 132=53, 130/4.6=45, 162/1661=40, 111/2215=37...(14) QE PHE 92 + H LEU 62 OK 31 99 35 89 4.0-6.2 ~1852=39, 2.2/186=31, 166/4.4=30, 132=18...(14) HD2 HIS 51 - H LEU 62 far 0 83 0 - 7.0-8.9 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 4 assignments used, quality = 1.00: H GLN 64 + HE21 GLN 64 OK 100 100 100 100 2.4-4.6 2339/912=77, 2351/3.5=73, 909/4.6=61, 1697/917=61...(15) H LEU 62 - HE21 GLN 64 far 0 97 0 - 6.4-8.0 H LEU 93 - HE21 GLN 364 far 0 100 0 - 7.6-12.3 HE1 HIS 51 - HE21 GLN 64 far 0 65 0 - 8.9-12.8 Violated in 1 structures by 0.00 A. Peak 189 from n15no.peaks (7.87, 6.72, 111.66 ppm; 2.40 A): 1 out of 5 assignments used, quality = 0.99: HE21 GLN 71 + HE22 GLN 71 OK 99 99 100 100 1.7-1.7 1.7=100 H ALA 43 - HE22 GLN 71 far 0 96 0 - 6.7-9.0 H GLU 85 - HE22 GLN 371 far 0 100 0 - 7.3-9.7 H GLN 82 - HE22 GLN 371 far 0 81 0 - 7.8-10.2 H ALA 42 - HE22 GLN 71 far 0 100 0 - 9.0-11.5 Violated in 0 structures by 0.00 A. Peak 190 from n15no.peaks (4.01, 6.72, 111.66 ppm; 4.90 A): 0 out of 0 assignments used, quality = 0.00: 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 - 5.1-6.9 HD2 PRO 75 + HE21 GLN 371 far 0 87 0 - 9.5-11.3 Violated in 20 structures by 1.43 A. Peak 193 from n15no.peaks (7.35, 8.31, 118.84 ppm; 3.85 A increased from 3.42 A): 1 out of 3 assignments used, quality = 1.00: H TRP 72 + H GLN 71 OK 100 100 100 100 3.3-3.8 225=99, 3.9/275=55, 2622/271=37, 2626/272=36...(9) HZ2 TRP 72 - H GLN 71 far 0 93 0 - 6.9-8.1 QE PHE 47 - H GLN 71 far 0 87 0 - 7.3-8.4 Violated in 1 structures by 0.00 A. Peak 194 from n15no.peaks (8.60, 7.96, 118.73 ppm; 3.63 A): 1 out of 3 assignments used, quality = 0.94: H CYS 69 + H ARG 70 OK 94 96 100 98 2.3-3.1 198=84, 984/2551=35, 986/2544=34, 96/97=24...(14) H LEU 65 - H ARG 70 far 0 63 0 - 6.9-8.5 H CYS 69 - H ARG 370 far 0 96 0 - 9.2-10.9 Violated in 0 structures by 0.00 A. Peak 195 from n15no.peaks (7.38, 7.96, 118.73 ppm; 4.29 A): 1 out of 8 assignments used, quality = 0.67: HH2 TRP 72 + H ARG 70 OK 67 90 98 76 3.2-4.1 4.3/136=44, 200/2551=41, 2549/2544=15, 205/990=14 H GLU 67 - H ARG 70 far 0 99 0 - 4.5-5.6 QE PHE 47 - H ARG 70 far 0 95 0 - 4.6-6.0 HZ2 TRP 72 - H ARG 70 far 0 89 0 - 4.7-5.9 HH2 TRP 72 - H ARG 370 far 0 90 0 - 6.9-9.1 H GLU 67 - H ARG 370 far 0 99 0 - 8.9-10.5 HZ2 TRP 72 - H ARG 370 far 0 89 0 - 9.3-11.5 QE PHE 47 - H ARG 370 far 0 95 0 - 9.5-10.9 Violated in 1 structures by 0.02 A. Peak 196 from n15no.peaks (4.20, 7.96, 118.73 ppm; 4.66 A increased from 4.14 A): 1 out of 4 assignments used, quality = 0.81: HA GLU 67 + H ARG 70 OK 81 97 90 93 3.5-4.9 220/222=49, 3008/8249=48, 2596/2603=35, 6.8/194=30...(7) HA LEU 86 - H ARG 70 far 0 96 0 - 8.1-9.3 HA GLU 67 - H ARG 370 far 0 97 0 - 8.5-10.0 HA LEU 86 - H ARG 370 far 0 96 0 - 9.9-11.5 Violated in 2 structures by 0.02 A. Peak 197 from n15no.peaks (3.62, 7.96, 118.73 ppm; 3.67 A): 1 out of 2 assignments used, quality = 0.99: HA ARG 70 + H ARG 70 OK 99 99 100 100 2.5-2.6 3.0=100 HA ARG 70 - H ARG 370 far 0 99 0 - 6.2-7.9 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 3 assignments used, quality = 0.94: H ARG 70 + H CYS 69 OK 94 95 100 99 2.3-3.1 194=90, 2551/984=37, 4.7/986=37, 97/96=23...(13) H LEU 73 - H CYS 69 far 0 89 0 - 7.2-8.2 H ARG 70 - H CYS 369 far 0 95 0 - 9.2-10.9 Violated in 0 structures by 0.00 A. Peak 199 from n15no.peaks (7.38, 8.59, 120.69 ppm; 4.37 A increased from 3.89 A): 2 out of 5 assignments used, quality = 0.96: H GLU 67 + H CYS 69 OK 93 99 98 96 3.4-4.3 963/959=58, 3.6/8158=38, 951/6.6=28, 2527/5.6=28...(10) QE PHE 47 + H CYS 69 OK 52 95 55 99 3.4-4.7 2.2/96=75, 91=70, 311/986=52, 312/984=43...(9) HH2 TRP 72 - H CYS 69 far 0 90 0 - 5.1-5.9 HZ2 TRP 72 - H CYS 69 far 0 89 0 - 5.5-7.0 HH2 TRP 72 - H CYS 369 far 0 90 0 - 9.0-11.1 Violated in 0 structures by 0.00 A. Peak 200 from n15no.peaks (7.26, 8.59, 120.69 ppm; 4.29 A): 1 out of 1 assignment used, quality = 0.90: QD PHE 47 + H CYS 69 OK 90 90 100 100 2.1-3.5 96=87, 2.2/91=60, 301/4.1=48, 2511/4.7=44...(12) Violated in 0 structures by 0.00 A. Peak 201 from n15no.peaks (8.13, 8.63, 120.45 ppm; 3.40 A): 1 out of 4 assignments used, quality = 0.99: H GLN 64 + H LEU 65 OK 99 100 100 100 2.7-3.2 181=83, 909/931=45, 2347/2348=36, 1697/934=34...(17) H LEU 62 - H LEU 65 far 0 93 0 - 4.9-5.8 H LEU 93 - H LEU 65 far 0 100 0 - 8.6-10.0 H LEU 62 - H LEU 365 far 0 93 0 - 8.9-11.2 Violated in 0 structures by 0.00 A. Peak 202 from n15no.peaks (7.74, 8.63, 120.45 ppm; 4.50 A): 1 out of 4 assignments used, quality = 0.89: H ALA 63 + H LEU 65 OK 89 93 95 100 3.5-4.3 180/201=78, 2.9/934=62, 3.6/203=58, 2406/937=42...(17) H HIS 51 - H LEU 65 far 0 89 0 - 6.1-7.4 H GLU 90 - H LEU 65 far 0 100 0 - 8.6-10.7 H ALA 63 - H LEU 365 far 0 93 0 - 9.5-11.2 Violated in 0 structures by 0.00 A. Peak 203 from n15no.peaks (3.80, 8.63, 120.45 ppm; 4.42 A increased from 3.93 A): 1 out of 8 assignments used, quality = 0.83: HA LEU 62 + H LEU 65 OK 83 92 90 100 3.2-4.7 2293=60, 2356/930=56, 3.6/202=55, 2380/935=45...(15) HA ARG 66 - H LEU 65 far 0 100 0 - 5.3-5.9 HA GLU 113 - H LEU 365 far 0 100 0 - 6.6-7.9 HD3 PRO 112 - H LEU 365 far 0 97 0 - 8.0-9.8 HA LEU 62 - H LEU 365 far 0 92 0 - 8.4-10.7 HA ARG 66 - H LEU 365 far 0 100 0 - 8.7-11.0 HD3 PRO 112 - H LEU 65 far 0 97 0 - 9.3-11.8 HA3 GLY 94 - H LEU 65 far 0 99 0 - 9.9-10.8 Violated in 3 structures by 0.02 A. Peak 205 from n15no.peaks (4.11, 8.63, 120.45 ppm; 3.96 A): 1 out of 6 assignments used, quality = 0.99: HA GLN 64 + H LEU 65 OK 99 99 100 100 3.5-3.6 3.6=100 HA ALA 63 - H LEU 65 far 7 97 8 - 3.9-5.1 HA PHE 50 - H LEU 65 far 0 60 0 - 4.5-6.4 HA ALA 63 - H LEU 365 far 0 97 0 - 7.2-10.1 HD2 PRO 112 - H LEU 365 far 0 81 0 - 7.3-9.1 HA TYR 52 - H LEU 65 far 0 97 0 - 8.6-10.1 Violated in 0 structures by 0.00 A. Peak 206 from n15no.peaks (3.92, 8.63, 120.45 ppm; 3.74 A): 1 out of 3 assignments used, quality = 0.99: HA LEU 65 + H LEU 65 OK 99 99 100 100 2.5-2.8 3.0=100 HA LEU 89 - H LEU 365 far 0 97 0 - 7.3-9.8 HA LEU 89 - H LEU 65 far 0 97 0 - 8.8-11.2 Violated in 0 structures by 0.00 A. Peak 207 from n15no.peaks (4.30, 8.63, 120.45 ppm; 5.50 A increased from 4.64 A): 1 out of 3 assignments used, quality = 0.76: HA ALA 61 + H LEU 65 OK 76 90 85 99 4.1-5.9 3665=84, 2329/2340=66, 5.4/203=58, 7.0/202=39...(6) HB2 SER 111 - H LEU 365 far 0 98 0 - 8.3-10.3 HB THR 56 - H LEU 65 far 0 97 0 - 9.1-11.7 Violated in 2 structures by 0.02 A. Peak 208 from n15no.peaks (8.13, 8.68, 119.18 ppm; 5.12 A increased from 4.31 A): 1 out of 6 assignments used, quality = 0.85: H GLN 64 + H ARG 66 OK 85 100 85 100 4.2-5.3 181/4.6=72, 3.6/2319=66, 2389/4.2=51, 7.1/943=35...(15) H LEU 62 - H ARG 66 far 0 93 0 - 6.0-7.3 H LEU 62 - H ARG 366 far 0 93 0 - 8.2-10.3 H LEU 93 - H ARG 66 far 0 100 0 - 8.8-10.5 H GLN 64 - H ARG 366 far 0 100 0 - 9.3-11.1 H LEU 93 - H ARG 366 far 0 100 0 - 10.0-11.8 Violated in 3 structures by 0.04 A. Peak 209 from n15no.peaks (7.39, 8.68, 119.18 ppm; 3.35 A): 1 out of 7 assignments used, quality = 0.97: H GLU 67 + H ARG 66 OK 97 100 98 100 2.5-3.4 210=96, 952/941=50, 953/942=32, 954/943=20...(14) QE PHE 47 - H ARG 66 far 10 83 13 - 2.8-5.1 HH2 TRP 72 - H ARG 66 far 0 98 0 - 6.4-7.9 HZ2 TRP 72 - H ARG 66 far 0 73 0 - 7.0-9.4 QE PHE 47 - H ARG 366 far 0 83 0 - 7.9-9.4 H GLU 67 - H ARG 366 far 0 100 0 - 8.2-10.1 HH2 TRP 72 - H ARG 366 far 0 98 0 - 8.5-9.9 Violated in 2 structures by 0.00 A. Peak 210 from n15no.peaks (8.67, 7.39, 119.79 ppm; 3.39 A): 1 out of 2 assignments used, quality = 0.99: H ARG 66 + H GLU 67 OK 99 99 100 100 2.5-3.4 209=99, 941/952=50, 942/953=32, 943/954=20...(14) H ARG 66 - H GLU 367 far 0 99 0 - 8.2-10.1 Violated in 1 structures by 0.00 A. Peak 211 from n15no.peaks (3.80, 8.68, 119.18 ppm; 3.41 A): 1 out of 7 assignments used, quality = 1.00: HA ARG 66 + H ARG 66 OK 100 100 100 100 2.6-2.9 3.0=100 HA LEU 62 - H ARG 66 far 0 92 0 - 3.7-5.4 HA ARG 66 - H ARG 366 far 0 100 0 - 6.0-7.8 HA LEU 62 - H ARG 366 far 0 92 0 - 6.7-9.3 HD3 PRO 112 - H ARG 366 far 0 97 0 - 6.8-9.7 HA GLU 113 - H ARG 366 far 0 100 0 - 7.7-9.9 HD3 PRO 112 - H ARG 66 far 0 97 0 - 8.5-10.5 Violated in 0 structures by 0.00 A. Peak 212 from n15no.peaks (3.93, 8.68, 119.18 ppm; 4.09 A): 1 out of 6 assignments used, quality = 0.93: HA LEU 65 + H ARG 66 OK 93 93 100 100 3.5-3.6 3.6=100 HA LEU 89 - H ARG 366 far 0 100 0 - 6.0-8.6 HA GLN 59 - H ARG 66 far 0 73 0 - 7.4-9.6 HA LEU 89 - H ARG 66 far 0 100 0 - 7.8-10.3 HA GLN 59 - H ARG 366 far 0 73 0 - 8.9-10.6 HA LEU 65 - H ARG 366 far 0 93 0 - 9.9-11.5 Violated in 0 structures by 0.00 A. Peak 213 from n15no.peaks (4.10, 8.68, 119.18 ppm; 4.64 A increased from 3.72 A): 2 out of 6 assignments used, quality = 0.98: HA ALA 63 + H ARG 66 OK 94 100 95 99 3.4-4.7 2319=91, 3.6/208=51, 2418/942=24, 2421/2439=16...(10) HA GLN 64 + H ARG 66 OK 68 90 75 100 3.7-5.3 214/209=70, 3.0/208=57, 5.4/2319=38, 6.2/943=36...(16) HA ALA 63 - H ARG 366 far 0 100 0 - 5.9-8.1 HD2 PRO 112 - H ARG 366 far 0 60 0 - 6.7-9.4 HA GLN 64 - H ARG 366 far 0 90 0 - 9.6-11.8 HD2 PRO 112 - H ARG 66 far 0 60 0 - 9.7-11.6 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 5 assignments used, quality = 0.83: HA GLN 64 + H GLU 67 OK 83 99 98 86 3.2-3.8 2454/950=41, 2466/951=23, 6.8/209=19, 6.2/954=19...(11) HA ALA 63 - H GLU 67 far 0 97 0 - 4.4-6.2 HD2 PRO 112 - H GLU 367 far 0 81 0 - 5.8-8.8 HA ALA 63 - H GLU 367 far 0 97 0 - 8.5-10.7 HA PHE 50 - H GLU 67 far 0 60 0 - 8.8-10.6 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 3 assignments used, quality = 0.89: HA GLU 67 + H GLU 67 OK 89 89 100 100 2.7-2.9 3.0=100 HA LEU 86 - H GLU 367 far 0 100 0 - 7.6-9.9 HA GLU 60 - H GLU 67 far 0 63 0 - 8.2-10.2 Violated in 0 structures by 0.00 A. Peak 217 from n15no.peaks (8.53, 7.39, 119.79 ppm; 3.47 A): 1 out of 3 assignments used, quality = 0.84: H LEU 68 + H GLU 67 OK 84 85 100 98 2.1-2.9 963=80, 4.0/951=45, 2477/950=28, 2528/2527=21...(14) H LEU 89 - H GLU 367 far 0 73 0 - 5.2-6.4 H LEU 89 - H GLU 67 far 0 73 0 - 8.9-10.7 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 2.9-2.9 2.9=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 4 assignments used, quality = 0.95: HA GLN 71 + H GLN 71 OK 95 95 100 100 2.8-2.8 2.9=100 HD2 PRO 75 - H GLN 371 far 0 99 0 - 6.0-7.7 HD2 PRO 75 - H GLN 71 far 0 99 0 - 7.9-9.6 HB3 SER 79 - H GLN 371 far 0 100 0 - 9.6-11.8 Violated in 0 structures by 0.00 A. Peak 220 from n15no.peaks (4.20, 8.31, 118.84 ppm; 4.95 A increased from 4.40 A): 1 out of 2 assignments used, quality = 0.80: HA GLU 67 + H GLN 71 OK 80 89 93 97 3.8-5.1 2481=79, 196/222=59, 5.4/2516=40, 2596/5.0=32...(6) HA GLU 76 - H GLN 371 far 0 100 0 - 7.8-9.7 Violated in 2 structures by 0.02 A. Peak 221 from n15no.peaks (3.62, 8.31, 118.84 ppm; 4.13 A): 1 out of 2 assignments used, quality = 0.99: HA ARG 70 + H GLN 71 OK 99 99 100 100 3.5-3.6 3.6=100 HA ARG 70 - H GLN 371 far 0 99 0 - 8.1-9.2 Violated in 0 structures by 0.00 A. Peak 222 from n15no.peaks (7.97, 8.31, 118.84 ppm; 3.68 A increased from 3.46 A): 1 out of 4 assignments used, quality = 0.93: H ARG 70 + H GLN 71 OK 93 95 100 98 3.2-3.6 3.3/276=57, 4.6=53, 2603/5.0=25, 196/220=24...(18) H LEU 73 - H GLN 71 far 0 89 0 - 4.6-5.2 H ARG 70 - H GLN 371 far 0 95 0 - 9.2-10.9 H LEU 73 - H GLN 371 far 0 89 0 - 9.6-10.8 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 2.4-2.6 224=100, 3453/3.2=60, 243/4.3=49, 454/453=47...(16) H ARG 103 - H GLU 99 far 0 98 0 - 5.7-6.6 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 2.4-2.6 223=74, 3.2/3453=50, 1192/243=40, 453/454=37...(16) H GLU 99 - H ARG 103 far 0 99 0 - 5.7-6.6 Violated in 0 structures by 0.00 A. Peak 225 from n15no.peaks (8.31, 7.34, 117.18 ppm; 3.78 A increased from 3.36 A): 1 out of 2 assignments used, quality = 0.99: H GLN 71 + H TRP 72 OK 99 99 100 99 3.3-3.8 193=94, 275/3.9=53, 2628/2626=35, 271/2622=35...(9) H TYR 52 - H ILE 100 far 0 73 0 - 8.0-8.9 Violated in 1 structures by 0.00 A. Peak 226 from n15no.peaks (7.98, 7.34, 117.18 ppm; 3.03 A): 2 out of 11 assignments used, quality = 0.98: H LEU 73 + H TRP 72 OK 87 93 100 93 1.5-1.9 315=66, 4.6/229=23, 289/291=23, 4.0/234=17...(12) H VAL 104 + H ARG 103 OK 86 88 100 98 2.3-2.6 486=70, 3.6/239=36, 3569/3568=28, 4.7/3566=21...(18) H ARG 70 - H TRP 72 far 0 90 0 - 4.8-5.4 H ARG 124 - H ILE 100 far 0 60 0 - 5.5-10.3 H VAL 104 - H ILE 100 far 0 83 0 - 5.8-6.5 H ARG 124 - H ARG 103 far 0 65 0 - 7.6-11.5 H GLY 121 - H ARG 103 far 0 88 0 - 8.6-10.4 H LEU 73 - H TRP 372 far 0 93 0 - 8.8-10.1 H GLY 121 - H ILE 100 far 0 83 0 - 9.1-10.4 H GLU 41 - H TRP 72 far 0 92 0 - 9.1-10.2 H ARG 70 - H TRP 372 far 0 90 0 - 9.5-11.2 Violated in 0 structures by 0.00 A. Peak 227 from n15no.peaks (4.89, 7.34, 117.18 ppm; 3.85 A): 1 out of 1 assignment used, quality = 1.00: HA TRP 72 + H TRP 72 OK 100 100 100 100 2.7-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 228 from n15no.peaks (2.77, 7.34, 117.18 ppm; 4.29 A increased from 3.43 A): 1 out of 4 assignments used, quality = 1.00: HB3 TRP 72 + H TRP 72 OK 100 100 100 100 4.1-4.2 3.9=100 QB TYR 52 - H ILE 100 far 0 75 0 - 6.2-7.5 HD3 ARG 78 - H TRP 72 far 0 100 0 - 8.7-12.9 QB TYR 52 - H ARG 103 far 0 80 0 - 9.0-10.4 Violated in 0 structures by 0.00 A. Peak 229 from n15no.peaks (3.33, 7.34, 117.18 ppm; 3.57 A increased from 3.36 A): 1 out of 4 assignments used, quality = 0.94: HB2 TRP 72 + H TRP 72 OK 94 100 100 95 3.2-3.4 3.9=74, 4.6/315=34, 122/5.7=20, 6.1/1853=12...(12) QD ARG 123 - H ILE 100 far 0 90 0 - 5.6-8.3 QD ARG 123 - H ILE 400 far 0 90 0 - 6.5-9.4 QD ARG 123 - H ARG 103 far 0 94 0 - 8.3-10.9 Violated in 0 structures by 0.00 A. Peak 230 from n15no.peaks (8.07, 7.36, 117.12 ppm; 3.12 A): 1 out of 6 assignments used, quality = 0.96: H ALA 102 + H ARG 103 OK 96 98 100 98 2.5-2.9 458=81, 2.9/242=52, 3.6/3522=27, 4104/4102=15...(16) H ALA 102 - H ILE 100 far 0 96 0 - 3.7-4.2 H GLY 106 - H ARG 103 far 0 99 0 - 4.7-5.3 H LEU 84 - H TRP 372 far 0 63 0 - 7.2-8.3 H LEU 84 - H TRP 72 far 0 63 0 - 8.1-10.0 H GLY 106 - H ILE 100 far 0 97 0 - 9.3-10.1 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 6 assignments used, quality = 0.94: H GLN 101 + H ILE 100 OK 94 95 100 99 2.1-2.3 454=84, 474/3.0=34, 1677/232=26, 3494/3495=24...(18) H GLN 101 - H ARG 103 far 0 92 0 - 3.8-4.6 H GLY 127 - H ARG 103 far 0 79 0 - 6.6-19.8 H GLY 127 - H ILE 100 far 0 83 0 - 7.8-18.9 H LEU 68 - H TRP 72 far 0 90 0 - 8.4-9.1 H GLY 127 - H ILE 400 far 0 83 0 - 8.7-23.0 Violated in 0 structures by 0.00 A. Peak 232 from n15no.peaks (0.89, 7.36, 117.18 ppm; 3.13 A increased from 2.95 A): 1 out of 23 assignments used, quality = 0.95: QG2 ILE 100 + H ILE 100 OK 95 98 98 100 2.5-3.2 1674=51, 422/3.0=49, 3.2/237=46, 2.1/3495=45...(19) QD1 LEU 122 - H ARG 103 poor 15 75 20 - 2.6-3.9 QQG VAL 104 - H ARG 103 far 0 81 0 - 3.3-4.5 QD2 LEU 122 - H ARG 103 far 0 73 0 - 3.4-5.4 QD1 ILE 100 - H ILE 100 far 0 97 0 - 3.4-3.6 QD1 LEU 122 - H ILE 100 far 0 78 0 - 4.0-6.2 HB3 LEU 96 - H ILE 100 far 0 60 0 - 4.0-4.8 QD2 LEU 122 - H ILE 100 far 0 76 0 - 4.1-7.9 QQG VAL 104 - H ILE 100 far 0 85 0 - 4.5-5.9 QG2 ILE 100 - H ARG 103 far 0 96 0 - 4.7-5.4 QD2 LEU 86 - H TRP 72 far 0 90 0 - 5.0-6.0 QG2 VAL 77 - H TRP 72 far 0 89 0 - 5.4-7.7 HB3 LEU 96 - H ARG 103 far 0 57 0 - 5.7-7.0 QG1 VAL 77 - H TRP 72 far 0 83 0 - 5.9-7.0 QG1 VAL 77 - H TRP 372 far 0 83 0 - 6.1-7.4 QD1 ILE 100 - H ARG 103 far 0 94 0 - 6.2-6.7 QD2 LEU 118 - H ARG 103 far 0 70 0 - 7.4-8.6 QG2 VAL 77 - H TRP 372 far 0 89 0 - 8.0-9.8 QD2 LEU 86 - H TRP 372 far 0 90 0 - 8.3-9.7 QD2 LEU 118 - H ILE 100 far 0 73 0 - 9.2-10.7 QD1 ILE 100 - H ILE 400 far 0 97 0 - 9.8-11.0 Violated in 1 structures by 0.00 A. Peak 233 from n15no.peaks (1.16, 7.36, 117.18 ppm; 3.49 A): 1 out of 5 assignments used, quality = 1.00: HG13 ILE 100 + H ILE 100 OK 100 100 100 100 1.7-1.9 1.8/237=81, 3490=70, 3.2/232=56, 2.1/3488=56...(19) ?HB3 LEU 73 - H TRP 72 far 6 85 8 - 3.6-4.5 HG13 ILE 100 - H ARG 103 far 0 98 0 - 5.6-6.5 HG3 LYS 80 - H TRP 372 far 0 89 0 - 6.5-9.4 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 4 assignments used, quality = 0.00: QD1 LEU 96 - H ILE 100 far 0 92 0 - 5.1-6.2 QD1 LEU 96 - H ARG 103 far 0 89 0 - 5.3-6.6 Violated in 0 structures by 0.00 A. Peak 235 from n15no.peaks (1.82, 7.36, 117.18 ppm; 3.24 A increased from 2.88 A): 1 out of 18 assignments used, quality = 0.84: HG2 ARG 103 + H ARG 103 OK 84 87 98 99 1.9-3.2 1.8/3562=50, 2.9/3568=46, 2.9/3566=44, 3.9/239=39...(16) HB ILE 100 - H ILE 100 far 0 100 0 - 3.4-3.7 HG2 ARG 103 - H ILE 100 far 0 90 0 - 4.5-6.6 HB ILE 100 - H ARG 103 far 0 99 0 - 4.7-5.4 HG LEU 84 - H TRP 372 far 0 90 0 - 5.0-8.3 HG2 ARG 123 - H ILE 100 far 0 100 0 - 5.4-9.8 HB3 ARG 74 - H TRP 72 far 0 71 0 - 5.5-6.4 HG LEU 87 - H TRP 72 far 0 87 0 - 5.8-8.1 HB3 ARG 124 - H ILE 100 far 0 87 0 - 7.3-13.0 HB3 ARG 74 - H TRP 372 far 0 71 0 - 7.3-9.5 HG LEU 86 - H TRP 72 far 0 84 0 - 7.4-9.5 HG LEU 87 - H TRP 372 far 0 87 0 - 7.4-9.6 HG2 ARG 123 - H ARG 103 far 0 98 0 - 7.8-12.1 HB3 ARG 124 - H ARG 103 far 0 83 0 - 7.9-14.3 HB3 GLU 53 - H ILE 100 far 0 68 0 - 8.4-11.7 HG LEU 84 - H TRP 72 far 0 90 0 - 8.7-11.6 HG2 ARG 123 - H ILE 400 far 0 100 0 - 9.1-12.3 HB3 ARG 124 - H ILE 400 far 0 87 0 - 9.4-17.2 Violated in 3 structures by 0.01 A. Peak 237 from n15no.peaks (1.58, 7.36, 117.18 ppm; 3.14 A): 1 out of 11 assignments used, quality = 0.97: HG12 ILE 100 + H ILE 100 OK 97 100 98 100 2.1-3.2 1.8/233=59, 3492=56, 3.2/232=46, 2.1/3488=44...(20) QG ARG 74 - H TRP 72 far 2 89 3 - 3.0-3.9 HB3 LEU 122 - H ARG 103 far 0 93 0 - 3.9-6.7 HB3 LEU 122 - H ILE 100 far 0 96 0 - 5.3-7.8 HG12 ILE 100 - H ARG 103 far 0 98 0 - 5.3-6.0 QB ALA 43 - H TRP 72 far 0 51 0 - 5.3-5.8 QG ARG 74 - H TRP 372 far 0 89 0 - 7.6-9.0 QG ARG 66 - H TRP 72 far 0 85 0 - 7.8-10.4 QG ARG 66 - H TRP 372 far 0 85 0 - 9.0-12.4 Violated in 3 structures by 0.01 A. Peak 238 from n15no.peaks (4.01, 7.36, 117.18 ppm; 3.08 A): 1 out of 5 assignments used, quality = 1.00: HA ILE 100 + H ILE 100 OK 100 100 100 100 2.9-2.9 3.0=100 HA ILE 100 - H ARG 103 far 2 98 3 - 3.1-3.8 HD2 PRO 75 - H TRP 372 far 0 78 0 - 3.9-5.5 HD2 PRO 75 - H TRP 72 far 0 78 0 - 6.1-7.4 HB3 SER 79 - H TRP 72 far 0 73 0 - 9.5-14.0 Violated in 0 structures by 0.00 A. Peak 239 from n15no.peaks (4.17, 7.36, 117.12 ppm; 2.92 A): 1 out of 10 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 - 3.6-3.6 HA PRO 98 - H ILE 100 far 0 97 0 - 4.7-4.9 HA GLU 99 - H ARG 103 far 0 90 0 - 5.0-5.7 HA PRO 98 - H ARG 103 far 0 99 0 - 5.1-6.0 HA GLU 76 - H TRP 372 far 0 60 0 - 6.4-8.1 HA ARG 103 - H ILE 100 far 0 89 0 - 7.3-8.3 HA LEU 118 - H ARG 103 far 0 71 0 - 7.7-9.2 HA LEU 118 - H ILE 100 far 0 68 0 - 9.1-10.6 HA LEU 86 - H TRP 72 far 0 68 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 240 from n15no.peaks (3.24, 7.36, 117.12 ppm; 3.83 A increased from 3.41 A): 2 out of 11 assignments used, quality = 0.98: HD3 PRO 97 + H ILE 100 OK 98 99 100 100 3.5-3.8 2.3/3418=53, 3.0/246=52, 2728/3488=50, 1614/232=44...(14) QD ARG 103 + H ARG 103 OK 22 99 23 100 2.9-4.5 2.5/235=73, 3560=61, 3552/3.0=59, 3.3/3568=57...(18) HA LEU 73 - H TRP 72 far 0 95 0 - 4.3-4.5 HD2 ARG 70 - H TRP 72 far 0 90 0 - 4.5-6.5 HD2 ARG 70 - H TRP 372 far 0 90 0 - 6.0-8.4 QD ARG 103 - H ILE 100 far 0 97 0 - 6.1-8.1 QD ARG 124 - H ILE 100 far 0 85 0 - 6.2-13.0 QD ARG 124 - H ILE 400 far 0 85 0 - 6.7-16.5 HD3 PRO 97 - H ARG 103 far 0 100 0 - 7.0-8.0 QD ARG 124 - H ARG 103 far 0 89 0 - 7.3-15.1 HA LEU 73 - H TRP 372 far 0 95 0 - 9.2-10.6 Violated in 0 structures by 0.00 A. Peak 241 from n15no.peaks (1.95, 7.36, 117.12 ppm; 2.77 A): 0 out of 20 assignments used, quality = 0.00: HB VAL 104 + H ARG 103 far 0 95 0 - 4.3-6.0 QB ARG 70 + H TRP 72 far 0 60 0 - 4.3-4.8 HB3 GLN 101 + H ILE 100 far 0 99 0 - 4.5-5.0 HB3 GLN 101 + H ARG 103 far 0 100 0 - 4.5-5.3 QB ARG 123 + H ILE 100 far 0 77 0 - 5.0-7.6 HB3 GLU 125 + H ILE 100 far 0 85 0 - 5.2-13.6 HG LEU 122 + H ARG 103 far 0 87 0 - 5.2-6.9 HG LEU 122 + H ILE 100 far 0 83 0 - 5.7-9.0 HB3 PRO 126 + H ARG 103 far 0 60 0 - 5.8-19.1 HB VAL 104 + H ILE 100 far 0 92 0 - 6.0-9.0 QB ARG 70 + H TRP 372 far 0 60 0 - 7.0-8.6 QB ARG 123 + H ARG 103 far 0 81 0 - 7.2-9.7 HB3 PRO 126 + H ILE 100 far 0 57 0 - 7.4-19.0 HB3 GLU 125 + H ARG 103 far 0 89 0 - 7.7-13.7 HG LEU 118 + H ARG 103 far 0 87 0 - 7.8-9.6 QB ARG 123 + H ILE 400 far 0 77 0 - 7.9-11.4 HB2 GLU 53 + H ILE 100 far 0 77 0 - 8.6-11.6 HB3 GLU 125 + H ILE 400 far 0 85 0 - 9.4-18.7 HG LEU 118 + H ILE 100 far 0 83 0 - 9.5-11.3 HB3 GLU 81 + H TRP 372 far 0 87 0 - 9.9-12.2 Violated in 20 structures by 0.90 A. Peak 242 from n15no.peaks (1.44, 7.36, 117.12 ppm; 3.01 A): 1 out of 7 assignments used, quality = 0.98: QB ALA 102 + H ARG 103 OK 98 100 100 98 2.4-2.9 1794=79, 2.9/230=46, 3558/3.0=31, 5.0/3522=17...(16) QB ALA 102 - H ILE 100 far 0 98 0 - 4.4-5.0 HB3 LEU 118 - H ARG 103 far 0 76 0 - 6.3-7.6 HB3 LEU 118 - H ILE 100 far 0 73 0 - 8.3-10.4 QB ALA 42 - H TRP 72 far 0 95 0 - 8.5-9.7 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 7 assignments used, quality = 0.93: QG GLU 99 + H ILE 100 OK 93 93 100 99 1.8-1.9 2.1/3453=62, 3450=55, 1411/3.6=47, 2230/237=41...(17) QG GLU 99 - H ARG 103 far 0 90 0 - 5.5-6.5 HG2 GLN 101 - H ILE 100 far 0 78 0 - 6.2-6.6 HG2 GLN 101 - H ARG 103 far 0 75 0 - 6.2-6.9 HB2 LEU 87 - H TRP 72 far 0 58 0 - 8.3-9.3 HB2 LEU 87 - H TRP 372 far 0 58 0 - 9.0-10.2 HG2 GLU 67 - H TRP 72 far 0 65 0 - 9.7-10.5 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 3.8-4.4 3522=97, 3.6/230=78, 738/486=69, 5.0/242=54...(14) HA GLN 101 - H ILE 100 far 0 94 0 - 4.8-5.0 HD3 PRO 109 - H ARG 103 far 0 65 0 - 8.2-9.9 Violated in 0 structures by 0.00 A. Peak 245 from n15no.peaks (3.82, 7.36, 117.12 ppm; 4.01 A): 0 out of 16 assignments used, quality = 0.00: HD2 PRO 97 + H ILE 100 far 0 97 0 - 4.9-5.1 HA VAL 104 + H ARG 103 far 0 65 0 - 5.0-5.2 HD3 PRO 98 + H ILE 100 far 0 94 0 - 5.9-6.1 QA GLY 128 + H ARG 103 far 0 93 0 - 6.2-20.4 HA GLU 54 + H ILE 100 far 0 97 0 - 7.2-11.2 HA ARG 66 + H TRP 72 far 0 65 0 - 7.3-9.3 QA GLY 128 + H ILE 400 far 0 90 0 - 7.8-24.4 HA VAL 104 + H ILE 100 far 0 62 0 - 8.0-9.1 HD2 PRO 126 + H ARG 103 far 0 100 0 - 8.1-16.0 HD2 PRO 40 + H TRP 72 far 0 72 0 - 8.2-10.4 HD3 PRO 98 + H ARG 103 far 0 97 0 - 8.3-9.2 HD2 PRO 97 + H ARG 103 far 0 99 0 - 8.6-9.5 HD3 PRO 58 + H ILE 400 far 0 96 0 - 8.7-9.4 HA GLU 81 + H TRP 372 far 0 91 0 - 8.7-11.0 QA GLY 128 + H ILE 100 far 0 90 0 - 8.9-19.0 HD2 PRO 126 + H ILE 100 far 0 99 0 - 9.2-16.2 Violated in 20 structures by 0.27 A. Peak 246 from n15no.peaks (2.60, 7.36, 117.12 ppm; 4.15 A): 1 out of 6 assignments used, quality = 0.77: HB2 PRO 97 + H ILE 100 OK 77 77 100 99 3.5-3.8 2.3/3418=63, 3.0/240=54, 3416=45, 2.3/3419=44...(13) HB2 CYS 69 - H TRP 72 far 0 95 0 - 5.5-7.1 HG2 MET 83 - H TRP 72 far 0 92 0 - 6.3-9.4 HB2 PRO 97 - H ARG 103 far 0 81 0 - 7.6-8.5 HD3 ARG 44 - H TRP 72 far 0 94 0 - 7.9-10.8 HG2 MET 83 - H TRP 372 far 0 92 0 - 8.1-11.3 Violated in 0 structures by 0.00 A. Peak 247 from n15no.peaks (3.11, 7.34, 117.18 ppm; 4.06 A): 0 out of 2 assignments used, quality = 0.00: HA CYS 69 + H TRP 72 far 0 100 0 - 4.9-5.5 HD2 ARG 66 + H TRP 72 far 0 76 0 - 9.4-12.8 Violated in 20 structures by 1.24 A. Peak 248 from n15no.peaks (7.37, 10.32, 129.30 ppm; 4.07 A): 1 out of 5 assignments used, quality = 1.00: HZ2 TRP 72 + HE1 TRP 72 OK 100 100 100 100 2.8-2.8 2.8=100 QE PHE 47 - HE1 TRP 72 far 0 100 0 - 4.6-6.4 HH2 TRP 72 - HE1 TRP 72 far 0 63 0 - 5.0-5.0 H TRP 72 - HE1 TRP 72 far 0 73 0 - 6.5-6.8 H GLU 67 - HE1 TRP 72 far 0 87 0 - 9.7-12.0 Violated in 0 structures by 0.00 A. Peak 249 from n15no.peaks (7.18, 10.32, 129.30 ppm; 3.70 A): 1 out of 3 assignments used, quality = 1.00: HD1 TRP 72 + HE1 TRP 72 OK 100 100 100 100 2.6-2.6 2.6=100 HZ PHE 47 - HE1 TRP 72 far 0 100 0 - 5.5-7.5 H LEU 86 - HE1 TRP 72 far 0 95 0 - 5.8-8.1 Violated in 0 structures by 0.00 A. Peak 250 from n15no.peaks (4.51, 10.32, 129.30 ppm; 5.50 A increased from 5.31 A): 1 out of 1 assignment used, quality = 0.29: HA LEU 87 + HE1 TRP 72 OK 29 85 35 99 5.1-6.1 121/2.8=80, 120/5.0=67, 6.3/259=47, 6.3/260=47...(7) Violated in 13 structures by 0.24 A. Peak 251 from n15no.peaks (2.75, 10.32, 129.30 ppm; 4.71 A): 3 out of 4 assignments used, quality = 0.99: QB PRO 40 + HE1 TRP 72 OK 85 95 93 97 3.9-5.0 1567/2.6=68, ~221=50, ~51=48, ~222=45...(9) HB3 TRP 72 + HE1 TRP 72 OK 84 93 98 92 4.7-4.8 5.3=71, 220/2.6=45, 2633/258=42, 7.3/255=11 HA ARG 44 + HE1 TRP 72 OK 56 90 63 99 3.6-5.8 3.0/256=57, 3.0/261=54, 4.0/263=45, 4.8/258=42...(8) HD3 ARG 78 - HE1 TRP 72 far 0 76 0 - 8.6-15.1 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 4 assignments used, quality = 0.00: HB2 LEU 87 + HE1 TRP 72 far 0 57 0 - 7.6-8.9 HG2 GLU 41 + HE1 TRP 72 far 0 85 0 - 7.8-9.1 HB VAL 88 + HE1 TRP 72 far 0 68 0 - 9.6-11.4 HG3 GLU 76 + HE1 TRP 372 far 0 95 0 - 9.7-13.2 Violated in 20 structures by 2.53 A. Peak 253 from n15no.peaks (2.59, 10.32, 129.30 ppm; 4.75 A): 1 out of 3 assignments used, quality = 0.76: HD3 ARG 44 + HE1 TRP 72 OK 76 78 98 100 1.8-4.8 ~185=55, 3.0/263=54, 3.6/256=53, 1836=51...(13) HB2 CYS 69 - HE1 TRP 72 far 7 92 8 - 4.2-6.6 HG2 MET 83 - HE1 TRP 72 far 0 98 0 - 6.2-9.7 Violated in 1 structures by 0.01 A. Peak 255 from n15no.peaks (1.34, 10.32, 129.30 ppm; 5.50 A increased from 5.01 A): 2 out of 4 assignments used, quality = 0.64: HB3 LEU 86 + HE1 TRP 72 OK 42 99 43 100 2.6-6.8 3.1/259=84, 3.1/260=84, ~3074=61, ~194=54...(15) ?HB3 LEU 73 + HE1 TRP 72 OK 37 83 75 59 4.9-5.7 191/2.8=46, 3051/259=24 HB3 LEU 65 - HE1 TRP 72 far 0 100 0 - 7.4-9.7 HB3 LEU 89 - HE1 TRP 72 far 0 97 0 - 8.4-11.0 Violated in 0 structures by 0.00 A. Peak 256 from n15no.peaks (1.52, 10.32, 129.30 ppm; 5.17 A): 1 out of 6 assignments used, quality = 0.86: HB2 ARG 44 + HE1 TRP 72 OK 86 89 98 100 3.2-5.2 1.8/261=77, 3.6/253=68, 2.9/263=65, ~199=48...(8) ?HB3 LEU 73 - HE1 TRP 72 far 5 60 8 - 4.9-5.7 HB3 LEU 68 - HE1 TRP 72 far 0 100 0 - 6.8-9.3 HG3 ARG 70 - HE1 TRP 72 far 0 98 0 - 9.0-10.2 HG3 ARG 70 - HE1 TRP 372 far 0 98 0 - 9.3-12.5 HB3 ARG 78 - HE1 TRP 72 far 0 98 0 - 9.6-12.1 Violated in 1 structures by 0.01 A. Peak 258 from n15no.peaks (1.61, 10.32, 129.30 ppm; 5.13 A): 1 out of 7 assignments used, quality = 0.94: QB ALA 43 + HE1 TRP 72 OK 94 99 95 100 3.7-5.3 223/2.6=91, 2633/5.3=52, 2635/5.3=49, 5.8/256=41...(9) ?HB3 LEU 73 - HE1 TRP 72 far 1 46 3 - 4.9-5.7 QG ARG 48 - HE1 TRP 72 far 0 100 0 - 5.7-9.3 QG ARG 74 - HE1 TRP 72 far 0 60 0 - 8.0-9.0 HG LEU 45 - HE1 TRP 72 far 0 100 0 - 8.1-11.1 QG ARG 66 - HE1 TRP 372 far 0 73 0 - 8.4-11.3 QG ARG 66 - HE1 TRP 72 far 0 73 0 - 9.5-11.6 Violated in 2 structures by 0.01 A. Peak 259 from n15no.peaks (0.89, 10.32, 129.30 ppm; 4.48 A): 1 out of 5 assignments used, quality = 1.00: QD2 LEU 86 + HE1 TRP 72 OK 100 100 100 100 3.1-4.3 2.1/260=73, 193/2.8=66, ~194=46, ~3081=41...(15) QG2 VAL 77 - HE1 TRP 72 far 0 99 0 - 8.5-11.5 QG1 VAL 88 - HE1 TRP 72 far 0 95 0 - 8.9-10.1 QG1 VAL 77 - HE1 TRP 72 far 0 98 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 260 from n15no.peaks (0.68, 10.32, 129.30 ppm; 4.54 A): 1 out of 2 assignments used, quality = 0.92: QD1 LEU 86 + HE1 TRP 72 OK 92 92 100 100 2.3-3.9 2.1/259=76, 194/2.8=72, ~193=43, 2.1/264=32...(15) Violated in 0 structures by 0.00 A. Peak 261 from n15no.peaks (0.29, 10.32, 129.30 ppm; 5.37 A increased from 4.77 A): 1 out of 4 assignments used, quality = 0.90: HB3 ARG 44 + HE1 TRP 72 OK 90 100 90 100 4.1-6.0 1.8/256=86, 3.6/253=72, 2.9/263=69, ~199=52...(7) ?HB3 LEU 73 - HE1 TRP 72 poor 17 41 43 - 4.9-5.7 QD1 LEU 73 - HE1 TRP 72 far 0 98 0 - 6.1-7.8 QD1 LEU 73 - HE1 TRP 372 far 0 98 0 - 8.7-10.1 Violated in 2 structures by 0.03 A. Peak 262 from n15no.peaks (-0.64, 10.32, 129.30 ppm; 5.50 A increased from 5.03 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 73 + HE1 TRP 72 far 2 100 3 - 5.6-6.5 QD2 LEU 73 + HE1 TRP 372 far 0 100 0 - 8.9-10.3 Violated in 20 structures by 0.55 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 1.9-4.3 199/2.8=88, 3.0/253=80, 2.9/256=74, 2.9/261=71...(12) Violated in 0 structures by 0.00 A. Peak 264 from n15no.peaks (1.79, 10.32, 129.30 ppm; 5.50 A increased from 4.94 A): 2 out of 7 assignments used, quality = 0.78: HG LEU 86 + HE1 TRP 72 OK 63 90 70 100 3.2-6.4 2.1/259=95, 2.1/260=94, ~194=67, ~193=62...(14) HB2 LEU 86 + HE1 TRP 72 OK 41 71 58 100 3.7-6.1 3.1/259=84, 3.1/260=84, 3074/2.8=57, ~194=54...(14) QE MET 83 - HE1 TRP 72 far 0 90 0 - 5.8-9.2 HB3 GLU 41 - HE1 TRP 72 far 0 99 0 - 5.9-7.6 QB ARG 48 - HE1 TRP 72 far 0 99 0 - 6.2-8.5 HG LEU 87 - HE1 TRP 72 far 0 85 0 - 6.6-8.7 HG LEU 84 - HE1 TRP 372 far 0 60 0 - 8.5-13.3 Violated in 0 structures by 0.00 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 3.4-3.7 3.5=100 HA ARG 44 - HE22 GLN 71 far 0 83 0 - 7.7-10.3 QB PRO 40 - HE22 GLN 71 far 0 76 0 - 8.4-10.0 HG2 GLN 64 - HE22 GLN 71 far 0 95 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 266 from n15no.peaks (2.71, 7.86, 111.66 ppm; 3.65 A): 1 out of 4 assignments used, quality = 0.99: HG2 GLN 71 + HE21 GLN 71 OK 99 99 100 100 2.1-2.7 3.5=100 HA ARG 44 - HE21 GLN 71 far 0 83 0 - 7.4-9.2 QB PRO 40 - HE21 GLN 71 far 0 76 0 - 8.1-9.6 HG2 GLN 64 - HE21 GLN 71 far 0 95 0 - 9.2-11.1 Violated in 0 structures by 0.00 A. Peak 267 from n15no.peaks (2.42, 6.72, 111.66 ppm; 4.18 A increased from 3.93 A): 1 out of 3 assignments used, quality = 0.71: HG3 GLN 71 + HE22 GLN 71 OK 71 71 100 100 3.5-4.0 3.5=100 HG2 GLU 81 - HE22 GLN 371 far 0 99 0 - 6.7-9.4 QG GLN 82 - HE22 GLN 371 far 0 81 0 - 8.8-11.5 Violated in 0 structures by 0.00 A. Peak 268 from n15no.peaks (2.25, 6.72, 111.66 ppm; 4.75 A increased from 4.00 A): 1 out of 2 assignments used, quality = 0.97: HG3 GLU 67 + HE22 GLN 71 OK 97 100 98 100 3.5-4.7 2467=100, 270/1.7=94, ~2473=63, 1.8/2471=61...(6) HB2 GLN 64 - HE22 GLN 71 far 0 63 0 - 8.8-10.6 Violated in 3 structures by 0.01 A. Peak 269 from n15no.peaks (2.43, 7.86, 111.66 ppm; 3.70 A): 1 out of 3 assignments used, quality = 0.85: HG3 GLN 71 + HE21 GLN 71 OK 85 85 100 100 2.2-3.3 3.5=100 HG2 GLU 81 - HE21 GLN 371 far 0 95 0 - 7.4-9.8 QG GLN 82 - HE21 GLN 371 far 0 92 0 - 9.3-11.1 Violated in 0 structures by 0.00 A. Peak 270 from n15no.peaks (2.25, 7.86, 111.66 ppm; 4.03 A increased from 3.80 A): 1 out of 4 assignments used, quality = 0.94: HG3 GLU 67 + HE21 GLN 71 OK 94 100 95 99 2.8-4.1 2469=84, 1.8/2473=62, 2467/1.7=59, ~2471=34...(6) HB2 GLN 64 - HE21 GLN 71 far 0 63 0 - 8.2-10.0 HG3 GLU 85 - HE21 GLN 371 far 0 100 0 - 8.9-12.2 HB2 LEU 89 - HE21 GLN 371 far 0 97 0 - 9.7-13.6 Violated in 3 structures by 0.02 A. Peak 271 from n15no.peaks (2.71, 8.31, 118.84 ppm; 3.38 A): 1 out of 3 assignments used, quality = 0.98: HG2 GLN 71 + H GLN 71 OK 98 99 100 99 1.7-2.1 2624=78, 2.5/275=66, 1.8/272=65, 1355/2.9=46...(8) QB PRO 40 - H GLN 71 far 0 76 0 - 7.0-8.2 HA ARG 44 - H GLN 71 far 0 83 0 - 7.8-8.9 Violated in 0 structures by 0.00 A. Peak 272 from n15no.peaks (2.44, 8.31, 118.84 ppm; 3.60 A): 1 out of 3 assignments used, quality = 0.94: HG3 GLN 71 + H GLN 71 OK 94 95 100 100 1.8-3.2 2628=79, 1.8/271=79, 2.5/275=72, ~1355=32...(8) HG2 GLU 81 - H GLN 371 far 0 85 0 - 8.4-10.7 QG GLN 82 - H GLN 371 far 0 98 0 - 9.4-11.5 Violated in 0 structures by 0.00 A. Peak 273 from n15no.peaks (3.15, 8.31, 118.84 ppm; 5.32 A increased from 4.48 A): 1 out of 5 assignments used, quality = 0.89: HD3 ARG 70 + H GLN 71 OK 89 97 93 100 3.5-5.4 3.2/276=94, 1.8/274=81, 6.3=59, 6.1/222=51...(13) HD3 PRO 75 - H GLN 371 poor 19 71 30 88 5.0-6.3 2688/3.6=49, 2680/3026=45, 2678/5.5=39, 2703/7.8=20 HD3 ARG 70 - H GLN 371 far 0 97 0 - 7.3-9.0 HD3 PRO 75 - H GLN 71 far 0 71 0 - 7.6-9.0 HD2 ARG 44 - H GLN 71 far 0 57 0 - 8.7-10.5 Violated in 2 structures by 0.01 A. Peak 274 from n15no.peaks (3.25, 8.31, 118.84 ppm; 5.33 A increased from 4.49 A): 1 out of 6 assignments used, quality = 0.75: HD2 ARG 70 + H GLN 71 OK 75 81 93 100 3.8-5.4 3.2/276=94, 1.8/273=68, 6.3=60, 6.1/222=52...(11) HB2 PHE 47 - H GLN 71 far 0 73 0 - 6.4-7.3 HD2 ARG 70 - H GLN 371 far 0 81 0 - 7.0-10.0 HA LEU 73 - H GLN 71 far 0 93 0 - 7.1-7.6 QD ARG 46 - H GLN 71 far 0 100 0 - 8.8-11.0 HA LEU 73 - H GLN 371 far 0 93 0 - 9.0-10.6 Violated in 4 structures by 0.04 A. Peak 275 from n15no.peaks (2.13, 8.31, 118.84 ppm; 3.08 A): 1 out of 7 assignments used, quality = 0.97: QB GLN 71 + H GLN 71 OK 97 97 100 99 2.5-2.9 3.1=93, 2.5/271=49, 2.5/272=45, 3.9/225=29...(12) QB GLU 67 - H GLN 71 far 0 98 0 - 5.0-6.5 HG3 MET 83 - H GLN 371 far 0 85 0 - 7.5-9.8 QB GLU 85 - H GLN 371 far 0 99 0 - 7.7-9.2 HG3 MET 83 - H GLN 71 far 0 85 0 - 8.7-11.6 HB3 GLN 64 - H GLN 71 far 0 97 0 - 9.6-10.8 HG3 PRO 40 - H GLN 71 far 0 83 0 - 9.8-11.4 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 7 assignments used, quality = 0.68: QB ARG 70 + H GLN 71 OK 68 71 100 96 1.9-2.7 4.0=57, 3.3/222=43, 3.2/274=23, 5.5/275=21...(15) QG PRO 75 - H GLN 371 far 2 89 3 - 3.4-5.2 QB GLU 76 - H GLN 371 far 0 95 0 - 6.7-9.1 QB ARG 70 - H GLN 371 far 0 71 0 - 7.4-9.1 HB2 GLU 81 - H GLN 371 far 0 97 0 - 7.6-10.3 QG PRO 75 - H GLN 71 far 0 89 0 - 8.5-10.1 QB GLN 82 - H GLN 371 far 0 100 0 - 9.1-10.5 Violated in 0 structures by 0.00 A. Peak 277 from n15no.peaks (0.75, 8.31, 118.84 ppm; 4.66 A): 2 out of 9 assignments used, quality = 0.94: QD1 LEU 84 + H GLN 371 OK 91 93 98 100 1.6-4.3 3026=87, 3006/2.9=67, 2.3/285=50, 2573/4.0=31...(11) QD1 LEU 87 + H GLN 71 OK 32 93 48 73 4.1-6.8 990/222=27, 2556/6.9=18, 2560/8.0=17, 3094/8.7=14...(9) QD1 LEU 87 - H GLN 371 far 5 93 5 - 4.6-7.4 QD1 LEU 84 - H GLN 71 far 0 93 0 - 7.3-10.1 QD1 LEU 65 - H GLN 71 far 0 100 0 - 7.5-9.3 QD2 LEU 89 - H GLN 371 far 0 90 0 - 9.6-13.1 QD1 LEU 65 - H GLN 371 far 0 100 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 278 from n15no.peaks (0.97, 8.31, 118.84 ppm; 5.11 A increased from 4.54 A): 1 out of 5 assignments used, quality = 0.22: QD2 LEU 87 + H GLN 371 OK 22 60 95 38 4.4-5.2 3114/285=17, 8228/8.7=15, 3114/5.5=10 QD2 LEU 87 - H GLN 71 far 0 60 0 - 5.4-6.6 QD2 LEU 68 - H GLN 71 far 0 100 0 - 5.7-6.7 Violated in 1 structures by 0.00 A. Peak 279 from n15no.peaks (2.13, 7.86, 111.66 ppm; 3.98 A): 1 out of 5 assignments used, quality = 0.97: QB GLN 71 + HE21 GLN 71 OK 97 97 100 100 2.9-3.9 3.9=100 QB GLU 67 - HE21 GLN 71 far 10 98 10 - 3.5-5.3 QB GLU 85 - HE21 GLN 371 far 0 99 0 - 6.7-9.0 HB3 GLN 64 - HE21 GLN 71 far 0 97 0 - 7.3-8.9 HG3 MET 83 - HE21 GLN 371 far 0 85 0 - 9.1-12.0 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 5 assignments used, quality = 0.97: QB GLN 71 + HE22 GLN 71 OK 97 97 100 100 3.7-4.1 3.9=100 QB GLU 67 - HE22 GLN 71 far 0 98 0 - 4.3-6.4 QB GLU 85 - HE22 GLN 371 far 0 99 0 - 7.3-9.6 HB3 GLN 64 - HE22 GLN 71 far 0 97 0 - 8.0-9.8 HG3 MET 83 - HE22 GLN 371 far 0 85 0 - 9.6-12.9 Violated in 4 structures by 0.01 A. Peak 281 from n15no.peaks (0.97, 6.72, 111.66 ppm; 4.69 A): 1 out of 3 assignments used, quality = 0.92: QD2 LEU 68 + HE22 GLN 71 OK 92 100 98 95 2.6-4.5 282/1.7=71, 2507/3.5=48, 2451/2467=43, 2457/2471=37 QD2 LEU 87 - HE22 GLN 371 far 0 60 0 - 7.6-8.6 QD2 LEU 87 - HE22 GLN 71 far 0 60 0 - 9.1-10.6 Violated in 2 structures by 0.02 A. Peak 282 from n15no.peaks (0.97, 7.86, 111.66 ppm; 5.03 A): 1 out of 4 assignments used, quality = 0.99: QD2 LEU 68 + HE21 GLN 71 OK 99 100 100 99 2.7-4.1 281/1.7=88, 2451/270=56, 2507/3.5=56, 2457/2473=52 QD2 LEU 87 - HE21 GLN 371 far 0 60 0 - 6.3-7.2 QD2 LEU 87 - HE21 GLN 71 far 0 60 0 - 7.6-9.2 Violated in 0 structures by 0.00 A. Peak 283 from n15no.peaks (0.30, 7.34, 117.18 ppm; 5.13 A): 2 out of 5 assignments used, quality = 0.90: QD1 LEU 73 + H TRP 72 OK 85 85 100 100 1.9-4.4 2.1/1341=81, 1928/315=71, 2.1/1935=61, 3.1/234=61...(13) ?HB3 LEU 73 + H TRP 72 OK 31 42 100 74 3.6-4.5 195/8.8=35, 210/5.7=19, 1777/1341=15, 237/6.3=11...(9) QD1 LEU 73 - H TRP 372 poor 11 85 40 32 4.5-6.5 1929/291=22, 1930/7.2=10, 217/8.1=2 HB3 ARG 44 - H TRP 72 far 0 100 0 - 9.5-11.1 Violated in 0 structures by 0.00 A. Peak 284 from n15no.peaks (-0.08, 7.36, 117.12 ppm; 5.47 A increased from 4.86 A): 1 out of 2 assignments used, quality = 0.90: QD2 LEU 96 + H ILE 100 OK 90 98 93 100 4.4-5.6 3472/3488=86, 3469/237=74, 3464/4.0=73, 1141/454=70...(15) QD2 LEU 96 - H ARG 103 far 0 100 0 - 6.2-7.7 Violated in 2 structures by 0.02 A. Peak 285 from n15no.peaks (1.76, 8.31, 118.84 ppm; 4.29 A increased from 4.03 A): 2 out of 9 assignments used, quality = 0.97: QB LEU 84 + H GLN 371 OK 93 100 98 96 2.6-4.3 2.3/3026=66, 8249/4.6=42, ~3006=37, 3008/2481=34...(8) HG2 ARG 70 + H GLN 71 OK 54 95 58 100 1.5-5.1 2.5/276=85, 5.0=63, 4.9/222=45, 3.0/274=45...(14) QD LYS 80 - H GLN 371 far 0 90 0 - 5.8-8.2 QE MET 83 - H GLN 371 far 0 90 0 - 5.9-8.4 HG2 ARG 70 - H GLN 371 far 0 95 0 - 6.8-10.6 QE MET 83 - H GLN 71 far 0 90 0 - 7.6-9.2 QB LEU 84 - H GLN 71 far 0 100 0 - 8.6-11.2 Violated in 0 structures by 0.00 A. Peak 286 from n15no.peaks (1.57, 8.31, 118.84 ppm; 4.17 A): 0 out of 7 assignments used, quality = 0.00: QG ARG 74 + H GLN 71 far 0 93 0 - 5.6-6.8 QG ARG 66 + H GLN 71 far 0 85 0 - 5.7-7.8 QG ARG 66 + H GLN 371 far 0 85 0 - 8.6-12.0 QG ARG 74 + H GLN 371 far 0 93 0 - 9.1-10.3 QB ALA 63 + H GLN 71 far 0 76 0 - 9.9-11.4 Violated in 20 structures by 0.95 A. Peak 287 from n15no.peaks (4.73, 7.94, 115.44 ppm; 3.43 A): 0 out of 0 assignments used, quality = 0.00: Peak 288 from n15no.peaks (3.78, 7.94, 115.44 ppm; 4.12 A): 0 out of 1 assignment used, quality = 0.00: HA VAL 104 + H GLY 128 far 0 85 0 - 6.9-21.4 Violated in 20 structures by 7.94 A. Peak 289 from n15no.peaks (8.35, 7.99, 115.01 ppm; 3.55 A): 1 out of 2 assignments used, quality = 1.00: H ARG 74 + H LEU 73 OK 100 100 100 100 1.6-3.0 290=100, 997/4.0=35, 313/2707=32, 291/315=30...(15) H ARG 74 - H LEU 373 far 0 100 0 - 5.9-7.8 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 4 assignments used, quality = 1.00: H LEU 73 + H ARG 74 OK 100 100 100 100 1.6-3.0 289=98, 4.0/997=35, 315/291=29, 1928/5.0=28...(15) H LEU 73 - H ARG 374 far 0 100 0 - 5.9-7.8 H ARG 70 - H ARG 74 far 0 60 0 - 6.5-7.3 H ARG 70 - H ARG 374 far 0 60 0 - 7.5-10.2 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 4 assignments used, quality = 0.98: H TRP 72 + H ARG 74 OK 98 100 100 99 2.9-4.3 315/290=58, 2671/3.0=45, 234/4.6=42, 1341/5.0=37...(13) H TRP 72 - H ARG 374 far 0 100 0 - 6.5-8.4 HZ2 TRP 72 - H ARG 74 far 0 93 0 - 7.0-8.3 QE PHE 47 - H ARG 74 far 0 87 0 - 9.6-11.0 Violated in 0 structures by 0.00 A. Peak 292 from n15no.peaks (9.83, 8.35, 112.81 ppm; 5.11 A increased from 4.81 A): 1 out of 2 assignments used, quality = 0.90: H GLU 76 + H ARG 374 OK 90 100 90 100 3.7-5.1 305=93, 1012/3.9=75, 310/313=66, 4.8/995=62...(6) H GLU 76 - H ARG 74 far 0 100 0 - 5.9-7.0 Violated in 5 structures by 0.06 A. Peak 293 from n15no.peaks (8.02, 7.78, 114.15 ppm; 3.05 A): 1 out of 3 assignments used, quality = 1.00: H ARG 78 + H VAL 77 OK 100 100 100 100 1.8-2.4 295=100, 4.3/2763=25, 4.3/1737=24, 300/3.6=24...(10) H LEU 84 - H VAL 77 far 0 68 0 - 7.8-9.2 H ARG 78 - H VAL 377 far 0 100 0 - 8.0-9.8 Violated in 0 structures by 0.00 A. Peak 294 from n15no.peaks (9.83, 7.78, 114.15 ppm; 3.23 A): 1 out of 2 assignments used, quality = 0.96: H GLU 76 + H VAL 77 OK 96 100 100 96 2.8-3.1 307=77, 296/295=29, 1011/5.0=21, 1005/5.0=21...(10) H GLU 76 - H VAL 377 far 0 100 0 - 6.6-8.2 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 2 assignments used, quality = 0.97: H VAL 77 + H ARG 78 OK 97 100 100 97 1.8-2.4 293=86, 1737/1738=23, 2763/4.3=22, 3.6/300=21...(9) H VAL 77 - H ARG 378 far 0 100 0 - 8.0-9.8 Violated in 0 structures by 0.00 A. Peak 296 from n15no.peaks (9.83, 8.03, 122.12 ppm; 4.75 A increased from 4.00 A): 1 out of 2 assignments used, quality = 1.00: H GLU 76 + H ARG 78 OK 100 100 100 100 4.3-4.6 306=97, 294/295=91, 3.0/300=69, 3.5/2714=57...(10) H GLU 76 - H ARG 378 far 0 100 0 - 7.7-9.6 Violated in 0 structures by 0.00 A. Peak 297 from n15no.peaks (8.53, 8.03, 122.12 ppm; 4.70 A): 1 out of 1 assignment used, quality = 0.98: H SER 79 + H ARG 78 OK 98 98 100 100 3.5-4.4 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 2.7-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 299 from n15no.peaks (4.39, 8.03, 122.12 ppm; 3.63 A): 0 out of 0 assignments used, quality = 0.00: Peak 300 from n15no.peaks (4.18, 8.03, 122.12 ppm; 4.58 A): 1 out of 2 assignments used, quality = 0.94: HA GLU 76 + H ARG 78 OK 94 95 100 99 3.7-4.5 3.6/295=82, 3.0/296=62, 5.7/1738=37, 5.3/2714=35...(8) HA GLU 76 - H ARG 378 far 0 95 0 - 9.4-11.3 Violated in 0 structures by 0.00 A. Peak 301 from n15no.peaks (3.99, 8.03, 122.12 ppm; 5.50 A increased from 4.92 A): 1 out of 4 assignments used, quality = 0.30: HD2 PRO 75 + H ARG 78 OK 30 100 30 99 5.4-6.1 304/295=77, 3.6/2714=69, 310/296=59, 7.2/300=37...(6) HB3 SER 79 - H ARG 78 far 2 100 3 - 5.5-7.0 HD2 PRO 75 - H ARG 378 far 0 100 0 - 5.9-7.8 HA GLN 71 - H ARG 378 far 0 90 0 - 6.9-8.1 Violated in 17 structures by 0.35 A. Peak 302 from n15no.peaks (4.41, 7.78, 114.15 ppm; 3.39 A): 1 out of 2 assignments used, quality = 0.95: HA VAL 77 + H VAL 77 OK 95 95 100 100 2.8-2.9 2.9=100 HA VAL 77 - H VAL 377 far 0 95 0 - 7.1-8.8 Violated in 0 structures by 0.00 A. Peak 303 from n15no.peaks (4.19, 7.78, 114.15 ppm; 3.87 A): 1 out of 2 assignments used, quality = 0.99: HA GLU 76 + H VAL 77 OK 99 99 100 100 3.0-3.4 3.6=100 HA GLU 76 - H VAL 377 far 0 99 0 - 8.3-9.8 Violated in 0 structures by 0.00 A. Peak 304 from n15no.peaks (3.99, 7.78, 114.15 ppm; 5.12 A): 1 out of 5 assignments used, quality = 0.97: HD2 PRO 75 + H VAL 77 OK 97 100 100 98 3.9-4.7 310/294=69, 301/295=62, 2.2/3286=58, 1735/1737=27...(6) HD2 PRO 75 - H VAL 377 far 7 100 8 - 4.5-6.3 HA GLN 71 - H VAL 377 far 0 90 0 - 6.0-7.3 HB3 SER 79 - H VAL 77 far 0 100 0 - 7.3-8.8 HA GLN 71 - H VAL 77 far 0 90 0 - 10.0-11.0 Violated in 0 structures by 0.00 A. Peak 305 from n15no.peaks (8.35, 9.83, 119.07 ppm; 5.24 A): 1 out of 2 assignments used, quality = 0.95: H ARG 74 + H GLU 376 OK 95 100 95 100 3.7-5.1 292=100, 3.9/1012=78, 995/4.8=65, 313/5.6=58...(9) H ARG 74 - H GLU 76 far 0 100 0 - 5.9-7.0 Violated in 0 structures by 0.00 A. Peak 306 from n15no.peaks (8.03, 9.83, 119.07 ppm; 4.79 A increased from 4.26 A): 1 out of 3 assignments used, quality = 1.00: H ARG 78 + H GLU 76 OK 100 100 100 100 4.3-4.6 296=100, 295/294=91, 300/3.0=70, 2714/3.5=62...(10) H LEU 84 - H GLU 76 far 0 87 0 - 7.1-8.7 H ARG 78 - H GLU 376 far 0 100 0 - 7.7-9.6 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 2 assignments used, quality = 1.00: H VAL 77 + H GLU 76 OK 100 100 100 100 2.8-3.1 294=100, 295/296=35, 5.0/1011=26, 5.0/1005=26...(10) H VAL 77 - H GLU 376 far 0 100 0 - 6.6-8.2 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 2 assignments used, quality = 0.92: HA PRO 75 + H GLU 76 OK 92 92 100 100 3.5-3.6 3.5=100 HA PRO 75 - H GLU 376 far 0 92 0 - 8.0-9.2 Violated in 0 structures by 0.00 A. Peak 309 from n15no.peaks (4.20, 9.83, 119.07 ppm; 3.69 A): 1 out of 3 assignments used, quality = 1.00: HA GLU 76 + H GLU 76 OK 100 100 100 100 2.7-2.8 3.0=100 HA GLU 67 - H GLU 376 far 0 89 0 - 8.9-11.5 HA GLU 76 - H GLU 376 far 0 100 0 - 9.4-10.7 Violated in 0 structures by 0.00 A. Peak 310 from n15no.peaks (4.00, 9.83, 119.07 ppm; 4.40 A): 1 out of 5 assignments used, quality = 0.99: HD2 PRO 75 + H GLU 76 OK 99 100 100 99 2.7-3.5 2.2/2719=65, 1.8/2705=52, 5.6=48, 304/294=47...(11) HA GLN 71 - H GLU 376 lone 7 73 48 19 3.4-5.2 999/3.5=13, 2699/4.8=7 HD2 PRO 75 - H GLU 376 far 0 100 0 - 4.7-6.5 HB3 SER 79 - H GLU 76 far 0 99 0 - 8.0-10.1 HA GLN 71 - H GLU 76 far 0 73 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 311 from n15no.peaks (3.20, 9.83, 119.07 ppm; 4.44 A): 2 out of 4 assignments used, quality = 0.94: HD3 PRO 75 + H GLU 76 OK 82 83 100 99 3.6-4.2 1.8/310=74, 2.2/2719=66, 5.6=50, 2680/1008=30...(10) QD ARG 74 + H GLU 376 OK 69 100 83 84 1.9-4.7 3.2/1012=69, 5.1/292=35, 2702/4.8=13, 2701/3.8=5 QD ARG 74 - H GLU 76 far 0 100 0 - 5.4-7.5 HD3 PRO 75 - H GLU 376 far 0 83 0 - 5.5-7.4 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 5 assignments used, quality = 0.94: HD2 PRO 75 + H ARG 374 OK 94 100 100 95 1.9-3.1 2.2/995=55, 2706=41, 1.8/994=34, 2707/289=31...(12) HD2 PRO 75 - H ARG 74 far 10 100 10 - 2.8-4.5 HA GLN 71 - H ARG 74 far 0 90 0 - 4.5-5.9 HA GLN 71 - H ARG 374 far 0 90 0 - 6.8-8.5 HB3 SER 79 - H ARG 74 far 0 100 0 - 7.2-11.6 Violated in 0 structures by 0.00 A. Peak 314 from n15no.peaks (3.62, 8.35, 112.81 ppm; 4.80 A increased from 3.84 A): 1 out of 2 assignments used, quality = 0.92: HA ARG 70 + H ARG 74 OK 92 100 93 100 4.0-5.0 2610=97, 319/290=63, 1904/4.6=39, 6.8/291=31...(11) HA ARG 70 - H ARG 374 far 0 100 0 - 5.2-7.8 Violated in 3 structures by 0.03 A. Peak 315 from n15no.peaks (7.33, 7.99, 115.01 ppm; 3.36 A): 1 out of 2 assignments used, quality = 0.89: H TRP 72 + H LEU 73 OK 89 97 100 92 1.5-1.9 226=45, 229/4.6=29, 291/290=25, 1341/1789=21...(12) H TRP 72 - H LEU 373 far 0 97 0 - 8.8-10.1 Violated in 0 structures by 0.00 A. Peak 316 from n15no.peaks (7.15, 7.99, 115.01 ppm; 4.24 A): 0 out of 1 assignment used, quality = 0.00: HD1 TRP 72 + H LEU 73 far 0 63 0 - 5.4-6.4 Violated in 20 structures by 1.99 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 2.8-3.3 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 2 assignments used, quality = 0.88: HA ARG 70 + H LEU 73 OK 88 98 100 90 3.4-4.3 314/290=50, 2688/2703=33, 1904/753=32, 6.8/315=28...(7) HA ARG 70 - H LEU 373 far 0 98 0 - 7.0-8.6 Violated in 2 structures by 0.01 A. Peak 320 from n15no.peaks (8.23, 8.54, 115.25 ppm; 4.42 A): 0 out of 1 assignment used, quality = 0.00: H MET 83 + H SER 79 far 0 97 0 - 5.1-6.3 Violated in 20 structures by 1.43 A. Peak 321 from n15no.peaks (8.01, 8.54, 115.25 ppm; 4.55 A increased from 4.28 A): 1 out of 2 assignments used, quality = 0.83: H ARG 78 + H SER 79 OK 83 83 100 100 3.5-4.4 4.6=99, 2.9/328=87, 4.1/1035=64, 4.9/2830=42...(13) H LEU 73 - H SER 79 far 0 92 0 - 7.4-10.6 Violated in 0 structures by 0.00 A. Peak 322 from n15no.peaks (7.86, 8.54, 115.25 ppm; 4.00 A): 0 out of 2 assignments used, quality = 0.00: H GLN 82 + H SER 79 far 0 97 0 - 5.5-6.5 H GLU 85 + H SER 79 far 0 96 0 - 8.5-9.9 Violated in 20 structures by 1.83 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 4.4-4.6 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 4 assignments used, quality = 0.93: HB3 SER 79 + H SER 79 OK 93 97 100 95 2.1-3.6 3.7=82, 1.8/327=26, 332/4.6=26, 6.4/328=16...(10) HD2 PRO 75 - H SER 79 far 0 95 0 - 7.7-9.5 HD2 PRO 75 - H SER 379 far 0 95 0 - 8.2-10.7 HA GLN 71 - H SER 379 far 0 99 0 - 8.9-10.3 Violated in 4 structures by 0.02 A. Peak 327 from n15no.peaks (4.44, 8.54, 115.25 ppm; 3.43 A): 2 out of 3 assignments used, quality = 1.00: HA SER 79 + H SER 79 OK 100 100 100 100 2.8-2.9 3.0=100 HB2 SER 79 + H SER 79 OK 56 100 58 97 2.4-3.6 3.7=78, 1.8/326=70, 6.4/328=15, 331/4.6=14...(11) HA VAL 77 - H SER 79 far 0 89 0 - 6.7-7.1 Violated in 0 structures by 0.00 A. Peak 328 from n15no.peaks (4.61, 8.54, 115.25 ppm; 3.24 A): 1 out of 1 assignment used, quality = 0.59: HA ARG 78 + H SER 79 OK 59 68 90 96 2.7-3.3 3.6=75, 3.0/1035=45, 2.9/321=31, 3.8/2830=26...(10) Violated in 2 structures by 0.01 A. Peak 329 from n15no.peaks (8.70, 9.09, 119.98 ppm; 4.61 A): 1 out of 1 assignment used, quality = 1.00: H GLU 81 + H LYS 80 OK 100 100 100 100 2.2-2.9 334=100, 1049/4.0=65, 1048/4.0=64, 1047/1041=47...(14) Violated in 0 structures by 0.00 A. Peak 330 from n15no.peaks (4.44, 8.54, 115.25 ppm; 3.43 A): 2 out of 3 assignments used, quality = 1.00: HA SER 79 + H SER 79 OK 100 100 100 100 2.8-2.9 3.0=100 HB2 SER 79 + H SER 79 OK 56 100 58 97 2.4-3.6 3.7=78, 1.8/326=70, 6.4/328=15, 331/4.6=14...(11) HA VAL 77 - H SER 79 far 0 89 0 - 6.7-7.1 Violated in 0 structures by 0.00 A. Peak 331 from n15no.peaks (4.44, 9.09, 119.98 ppm; 4.05 A): 2 out of 3 assignments used, quality = 1.00: HA SER 79 + H LYS 80 OK 100 100 100 100 2.1-2.4 3.6=100 HB2 SER 79 + H LYS 80 OK 94 100 98 97 2.4-4.1 4.5=71, 1.8/332=67, 327/4.6=17, 2877/1039=16...(10) HA VAL 77 - H LYS 80 far 0 89 0 - 8.3-9.7 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 3 assignments used, quality = 0.99: HB3 SER 79 + H LYS 80 OK 99 100 100 99 2.9-4.1 4.5=89, 326/4.6=52, 1.8/331=41, 2846/334=37...(6) HA GLN 71 - H LYS 380 far 0 90 0 - 6.2-7.8 HD2 PRO 75 - H LYS 80 far 0 100 0 - 8.1-9.6 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 2 assignments used, quality = 1.00: HA LYS 80 + H LYS 80 OK 100 100 100 100 2.8-2.9 2.9=100 HA LEU 84 - H LYS 80 far 0 78 0 - 7.7-8.9 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 2.2-2.9 329=69, 4.0/1049=52, 4.0/1048=52, 1041/1047=36...(14) Violated in 0 structures by 0.00 A. Peak 335 from n15no.peaks (7.86, 8.71, 116.92 ppm; 3.45 A): 1 out of 3 assignments used, quality = 0.96: H GLN 82 + H GLU 81 OK 96 97 100 99 2.3-2.9 339=82, 347/350=35, 1058/2913=31, 4.6/1050=31...(18) H GLU 85 - H GLU 81 far 0 96 0 - 4.7-6.4 HE21 GLN 71 - H GLU 381 far 0 100 0 - 5.9-8.0 Violated in 0 structures by 0.00 A. Peak 336 from n15no.peaks (8.25, 8.71, 116.92 ppm; 4.71 A): 1 out of 1 assignment used, quality = 0.95: H MET 83 + H GLU 81 OK 95 95 100 100 3.7-4.5 350=94, 347/335=78, 2918/3.0=59, 2903/3.6=56...(10) Violated in 0 structures by 0.00 A. Peak 337 from n15no.peaks (8.04, 8.71, 116.92 ppm; 5.50 A increased from 5.06 A): 1 out of 2 assignments used, quality = 0.78: H LEU 84 + H GLU 81 OK 78 97 80 100 4.6-6.0 2917/3.0=78, 353/336=75, 3025/1046=74, 2904/3.6=62 H ARG 78 - H GLU 81 far 0 97 0 - 7.7-8.6 Violated in 8 structures by 0.07 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 2.1-2.6 347=96, 4.3/1056=40, 350/335=34, 2918/3.6=28...(13) 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 2.3-2.9 335=93, 350/347=36, 2913/1058=35, 4.0/1062=34...(18) Violated in 0 structures by 0.00 A. Peak 340 from n15no.peaks (8.56, 7.85, 118.66 ppm; 3.98 A): 0 out of 1 assignment used, quality = 0.00: H SER 79 + H GLN 82 far 0 93 0 - 5.5-6.5 Violated in 20 structures by 1.91 A. Peak 341 from n15no.peaks (3.94, 7.85, 118.66 ppm; 3.54 A): 1 out of 1 assignment used, quality = 0.96: HA GLN 82 + H GLN 82 OK 96 96 100 100 2.7-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 342 from n15no.peaks (4.44, 7.85, 118.66 ppm; 4.48 A): 2 out of 2 assignments used, quality = 0.88: HB2 SER 79 + H GLN 82 OK 75 100 98 77 2.5-4.4 6.2/2905=28, 7.3/1060=22, 7.7/339=20, 7.9/1061=18...(8) HA SER 79 + H GLN 82 OK 52 100 60 86 4.2-4.9 4.8/2905=39, 6.9/339=27, 6.5/1060=27, 6.9/1061=26...(8) Violated in 0 structures by 0.00 A. Peak 343 from n15no.peaks (4.73, 7.85, 118.66 ppm; 4.73 A): 0 out of 0 assignments used, quality = 0.00: Peak 344 from n15no.peaks (4.44, 8.71, 116.92 ppm; 3.85 A): 0 out of 2 assignments used, quality = 0.00: HB2 SER 79 + H GLU 81 far 0 100 0 - 4.0-5.7 HA SER 79 + H GLU 81 far 0 100 0 - 4.3-4.9 Violated in 19 structures by 0.32 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 2.7-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 346 from n15no.peaks (3.98, 8.71, 116.92 ppm; 4.06 A): 0 out of 4 assignments used, quality = 0.00: HB3 SER 79 + H GLU 81 far 0 89 0 - 4.3-5.7 HA GLN 82 + H GLU 81 far 0 65 0 - 5.0-5.5 HA GLN 71 + H GLU 381 far 0 100 0 - 6.2-7.9 HD2 PRO 75 + H GLU 81 far 0 83 0 - 8.7-10.8 Violated in 20 structures by 0.53 A. Peak 347 from n15no.peaks (7.86, 8.24, 119.02 ppm; 3.25 A): 1 out of 3 assignments used, quality = 0.92: H GLN 82 + H MET 83 OK 92 97 100 95 2.1-2.6 338=74, 1056/4.3=31, 335/350=29, 3.6/2918=21...(11) H GLU 85 - H MET 83 far 2 96 3 - 3.3-4.0 HE21 GLN 71 - H MET 383 far 0 100 0 - 7.7-9.5 Violated in 0 structures by 0.00 A. Peak 348 from n15no.peaks (8.05, 8.24, 119.02 ppm; 3.31 A): 1 out of 2 assignments used, quality = 0.99: H LEU 84 + H MET 83 OK 99 100 100 99 2.2-3.0 353=85, 1078/3.8=39, 3025/1074=34, 2985/3.8=28...(15) H ARG 78 - H MET 83 far 0 68 0 - 7.1-8.0 Violated in 0 structures by 0.00 A. Peak 349 from n15no.peaks (8.53, 8.24, 119.02 ppm; 4.66 A): 0 out of 3 assignments used, quality = 0.00: H SER 79 + H MET 83 far 0 98 0 - 5.1-6.3 H LEU 89 + H MET 83 far 0 73 0 - 9.2-10.9 H LEU 68 + H MET 383 far 0 85 0 - 9.3-10.9 Violated in 20 structures by 1.12 A. Peak 350 from n15no.peaks (8.71, 8.24, 119.02 ppm; 4.52 A): 1 out of 1 assignment used, quality = 1.00: H GLU 81 + H MET 83 OK 100 100 100 100 3.7-4.5 336=83, 335/347=78, 3.6/2903=50, 3.0/2918=49...(10) Violated in 1 structures by 0.00 A. Peak 351 from n15no.peaks (3.67, 8.24, 119.02 ppm; 3.56 A): 1 out of 1 assignment used, quality = 0.99: HA MET 83 + H MET 83 OK 99 99 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 352 from n15no.peaks (3.96, 8.24, 119.02 ppm; 3.93 A): 1 out of 2 assignments used, quality = 1.00: HA GLN 82 + H MET 83 OK 100 100 100 100 3.3-3.5 3.6=100 HA GLN 71 - H MET 383 far 0 76 0 - 7.0-8.7 Violated in 0 structures by 0.00 A. Peak 353 from n15no.peaks (8.25, 8.05, 118.79 ppm; 3.42 A): 1 out of 1 assignment used, quality = 0.94: H MET 83 + H LEU 84 OK 94 95 100 100 2.2-3.0 348=94, 3.8/1078=42, 1074/3025=35, 3.8/2985=32...(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 3 assignments used, quality = 0.99: H GLU 85 + H LEU 84 OK 99 100 100 99 2.3-3.1 355=90, 1087/3.1=48, 360/361=28, 356/353=28...(13) H GLN 82 - H LEU 84 far 0 68 0 - 3.9-5.5 HE21 GLN 71 - H LEU 384 far 0 96 0 - 6.0-7.9 Violated in 0 structures by 0.00 A. Peak 355 from n15no.peaks (8.05, 7.87, 117.57 ppm; 3.37 A): 1 out of 2 assignments used, quality = 1.00: H LEU 84 + H GLU 85 OK 100 100 100 100 2.3-3.1 354=100, 3.1/1087=51, 353/356=30, 361/360=30...(14) H ARG 78 - H GLU 85 far 0 68 0 - 9.6-11.0 Violated in 0 structures by 0.00 A. Peak 356 from n15no.peaks (8.25, 7.87, 117.57 ppm; 4.69 A): 1 out of 1 assignment used, quality = 0.94: H MET 83 + H GLU 85 OK 94 95 100 99 3.3-4.0 353/354=82, 3.6/385=59, 3014/3012=49, 1074/5.2=43...(10) Violated in 0 structures by 0.00 A. Peak 357 from n15no.peaks (7.57, 7.87, 117.57 ppm; 4.54 A): 1 out of 1 assignment used, quality = 0.99: H LEU 87 + H GLU 85 OK 99 100 100 100 3.6-4.1 363/360=75, 3017/3.6=56, 1105/1090=52, 3011/3012=47...(12) 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 2.3-2.8 360=91, 363/357=33, 3077/1090=33, 383/3.6=33...(18) HZ PHE 47 - H GLU 85 far 0 76 0 - 8.7-9.8 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 2.0-2.7 363=94, 1105/3077=33, 1108/1096=33, 357/360=28...(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 3 assignments used, quality = 1.00: H GLU 85 + H LEU 86 OK 100 100 100 100 2.3-2.8 358=94, 3.6/383=36, 354/361=35, 357/363=35...(18) H GLN 82 - H LEU 86 far 0 68 0 - 5.9-6.9 HE21 GLN 71 - H LEU 386 far 0 96 0 - 8.7-11.0 Violated in 0 structures by 0.00 A. Peak 361 from n15no.peaks (8.05, 7.19, 118.75 ppm; 4.61 A): 1 out of 1 assignment used, quality = 1.00: H LEU 84 + H LEU 86 OK 100 100 100 100 4.0-4.4 354/360=79, 3.0/383=69, 3.6/382=67, 3.1/3009=59...(9) Violated in 0 structures by 0.00 A. Peak 362 from n15no.peaks (8.97, 7.19, 118.75 ppm; 5.50 A increased from 4.41 A): 1 out of 1 assignment used, quality = 1.00: H VAL 88 + H LEU 86 OK 100 100 100 100 4.4-5.3 369/359=93, 3.6/377=70, 4.2/1092=68, 3093/1097=56...(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 3 assignments used, quality = 1.00: H LEU 86 + H LEU 87 OK 100 100 100 100 2.0-2.7 359=100, 3077/1105=35, 1096/1108=34, 360/357=30...(16) HZ PHE 47 - H LEU 87 far 0 92 0 - 5.0-6.1 HD1 TRP 72 - H LEU 87 far 0 87 0 - 8.0-9.7 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 2 assignments used, quality = 0.95: H VAL 88 + H LEU 87 OK 95 96 100 100 2.9-3.4 369=88, 4.2/1110=38, 1119/4.0=35, 3098/3096=30...(18) H VAL 88 - H LEU 387 far 0 96 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 365 from n15no.peaks (8.52, 8.96, 123.63 ppm; 3.66 A): 1 out of 4 assignments used, quality = 0.99: H LEU 89 + H VAL 88 OK 99 99 100 100 1.7-2.9 401=98, 1130/3.9=47, 4.1/1121=45, 3166/1122=38...(19) H LEU 68 - H VAL 388 far 0 100 0 - 7.2-8.5 H LEU 68 - H VAL 88 far 0 100 0 - 7.7-9.5 H LEU 89 - H VAL 388 far 0 99 0 - 9.0-11.0 Violated in 0 structures by 0.00 A. Peak 366 from n15no.peaks (8.52, 7.57, 121.37 ppm; 5.21 A increased from 4.63 A): 1 out of 3 assignments used, quality = 0.89: H LEU 89 + H LEU 87 OK 89 99 90 100 3.8-5.6 365/369=85, 3088/3.6=62, 4.1/1107=59, 6.4/1110=47...(10) H LEU 68 - H LEU 387 far 0 100 0 - 7.4-9.5 H LEU 68 - H LEU 87 far 0 100 0 - 9.3-10.3 Violated in 3 structures by 0.04 A. Peak 367 from n15no.peaks (7.74, 8.96, 123.63 ppm; 4.89 A): 1 out of 3 assignments used, quality = 0.97: H GLU 90 + H VAL 88 OK 97 100 98 100 3.3-5.0 405=100, 404/401=74, 1146/1120=61, 4.6/368=43...(11) H ALA 63 - H VAL 388 far 0 90 0 - 6.2-8.6 H ALA 63 - H VAL 88 far 0 90 0 - 8.1-9.7 Violated in 1 structures by 0.01 A. Peak 368 from n15no.peaks (7.90, 8.96, 123.63 ppm; 5.50 A increased from 4.92 A): 1 out of 2 assignments used, quality = 0.80: H GLN 91 + H VAL 88 OK 80 85 95 100 4.3-5.7 1159/1122=66, 4.6/405=63, 3155/3.0=57, 1150/321=46...(11) H GLU 85 - H VAL 88 far 0 65 0 - 5.8-6.5 Violated in 3 structures by 0.02 A. Peak 369 from n15no.peaks (7.57, 8.96, 123.63 ppm; 3.55 A): 1 out of 2 assignments used, quality = 1.00: H LEU 87 + H VAL 88 OK 100 100 100 100 2.9-3.4 364=96, 1110/4.2=40, 4.0/1119=39, 3096/3098=31...(18) H LEU 87 - H VAL 388 far 0 100 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 370 from n15no.peaks (7.20, 8.96, 123.63 ppm; 4.95 A increased from 4.40 A): 2 out of 2 assignments used, quality = 0.95: HZ PHE 47 + H VAL 88 OK 90 92 98 100 4.0-5.0 3153/3.0=87, 321=84, ~95=54, ~3154=53...(8) H LEU 86 + H VAL 88 OK 52 100 53 100 4.4-5.3 359/369=85, 362=72, 377/3.6=58, 1092/4.2=57...(17) 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 2 assignments used, quality = 1.00: HA LEU 87 + H VAL 88 OK 100 100 100 100 3.5-3.6 3.6=100 HA LEU 87 - H VAL 388 far 0 100 0 - 8.3-9.9 Violated in 0 structures by 0.00 A. Peak 372 from n15no.peaks (4.06, 8.96, 123.63 ppm; 4.03 A): 0 out of 4 assignments used, quality = 0.00: HA GLU 85 + H VAL 88 far 10 98 10 - 3.8-5.1 HA GLU 90 + H VAL 88 far 0 65 0 - 6.2-7.4 HA LEU 68 + H VAL 388 far 0 100 0 - 9.8-10.7 HA LEU 68 + H VAL 88 far 0 100 0 - 9.8-11.3 Violated in 19 structures by 0.51 A. Peak 373 from n15no.peaks (3.72, 8.96, 123.63 ppm; 3.72 A): 1 out of 3 assignments used, quality = 0.99: HA VAL 88 + H VAL 88 OK 99 99 100 100 2.9-2.9 3.0=100 HA VAL 88 - H VAL 388 far 0 99 0 - 8.2-10.1 HA LEU 93 - H VAL 88 far 0 60 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 374 from n15no.peaks (4.50, 7.57, 121.37 ppm; 3.71 A): 1 out of 2 assignments used, quality = 1.00: HA LEU 87 + H LEU 87 OK 100 100 100 100 2.6-2.8 2.9=100 HA LEU 87 - H LEU 387 far 0 100 0 - 8.9-10.5 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 3 assignments used, quality = 1.00: HA LEU 86 + H LEU 87 OK 100 100 100 100 3.4-3.4 3.6=100 HA GLU 67 - H LEU 387 far 0 71 0 - 4.7-6.5 HA GLU 67 - H LEU 87 far 0 71 0 - 9.5-11.0 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 - 5.3-5.5 Violated in 20 structures by 1.49 A. Peak 377 from n15no.peaks (4.49, 7.19, 118.75 ppm; 5.12 A): 1 out of 1 assignment used, quality = 0.99: HA LEU 87 + H LEU 86 OK 99 99 100 100 4.5-5.2 2.9/359=95, 3.0/1092=75, 3.6/362=56, 6.2=56...(14) Violated in 2 structures by 0.00 A. Peak 378 from n15no.peaks (4.20, 7.19, 118.75 ppm; 3.58 A): 1 out of 2 assignments used, quality = 1.00: HA LEU 86 + H LEU 86 OK 100 100 100 100 2.8-2.9 3.0=100 HA GLU 67 - H LEU 386 far 0 89 0 - 4.8-7.0 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 3 assignments used, quality = 0.93: HA GLU 85 + H LEU 86 OK 93 93 100 100 3.4-3.5 3.6=100 HA ALA 63 - H LEU 386 far 0 93 0 - 8.0-10.3 HA LEU 68 - H LEU 386 far 0 83 0 - 9.3-11.5 Violated in 0 structures by 0.00 A. Peak 381 from n15no.peaks (3.96, 7.19, 118.75 ppm; 5.50 A increased from 4.68 A): 1 out of 5 assignments used, quality = 0.78: HA GLN 82 + H LEU 86 OK 78 100 80 97 4.5-5.9 4.7/382=71, 385/360=64, 6.7/361=42, 8.0/3009=29 HA LEU 89 - H LEU 86 far 0 83 0 - 6.7-7.9 HA GLN 91 - H LEU 86 far 0 93 0 - 8.9-10.6 HA GLN 71 - H LEU 386 far 0 76 0 - 9.3-10.9 HA PRO 112 - H LEU 86 far 0 73 0 - 9.9-13.0 Violated in 5 structures by 0.06 A. Peak 382 from n15no.peaks (3.67, 7.19, 118.75 ppm; 3.96 A): 1 out of 1 assignment used, quality = 0.91: HA MET 83 + H LEU 86 OK 91 99 95 97 2.8-3.9 2975/1098=48, 3062/3080=46, 3.6/361=43, 2976/5.3=35...(8) 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 = 0.80: HA LEU 84 + H LEU 86 OK 80 92 88 100 3.4-4.5 3.6/360=68, 3.0/361=59, 2.5/3009=58, 3016=56...(18) HA LYS 80 - H LEU 86 far 0 96 0 - 6.4-8.8 HD3 PRO 112 - H LEU 86 far 0 63 0 - 6.5-9.5 HA ARG 66 - H LEU 386 far 0 78 0 - 7.3-9.3 HA ARG 66 - H LEU 86 far 0 78 0 - 7.4-9.5 Violated in 4 structures by 0.03 A. Peak 384 from n15no.peaks (4.08, 7.87, 117.57 ppm; 3.49 A): 1 out of 3 assignments used, quality = 0.99: HA GLU 85 + H GLU 85 OK 99 99 100 100 2.7-2.9 3.0=100 HA LEU 68 - H GLU 385 far 0 96 0 - 7.1-9.5 HA ALA 63 - H GLU 385 far 0 78 0 - 7.9-10.5 Violated in 0 structures by 0.00 A. Peak 385 from n15no.peaks (3.94, 7.87, 117.57 ppm; 4.67 A increased from 3.73 A): 1 out of 3 assignments used, quality = 0.82: HA GLN 82 + H GLU 85 OK 82 96 98 88 4.0-4.7 3.6/356=58, 381/360=39, 6.7/354=33, 8.0/1087=20 HA LEU 89 - H GLU 85 far 0 100 0 - 7.3-8.9 HA LEU 65 - H GLU 385 far 0 76 0 - 8.7-11.7 Violated in 1 structures by 0.00 A. Peak 386 from n15no.peaks (3.78, 7.87, 117.57 ppm; 3.90 A): 1 out of 5 assignments used, quality = 0.92: HA LEU 84 + H GLU 85 OK 92 92 100 100 3.4-3.5 3.6=100 HA LYS 80 - H GLU 85 far 0 96 0 - 4.7-7.0 HA ARG 66 - H GLU 385 far 0 78 0 - 6.7-8.6 HD3 PRO 112 - H GLU 85 far 0 63 0 - 7.3-10.5 HA ARG 66 - H GLU 85 far 0 78 0 - 9.1-10.4 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 6 assignments used, quality = 0.97: HA LEU 84 + H LEU 84 OK 92 92 100 100 2.6-2.7 3.0=100 HA LYS 80 + H LEU 84 OK 58 96 70 86 2.7-4.9 2861/3025=32, 2903/353=26, 2904=26, 2991/1078=21...(9) HA ARG 66 - H LEU 384 far 0 78 0 - 7.4-8.5 HA ARG 66 - H LEU 84 far 0 78 0 - 8.7-10.7 HD3 PRO 112 - H LEU 84 far 0 63 0 - 9.8-12.9 HA LEU 84 - H LEU 384 far 0 92 0 - 9.9-11.7 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 3 assignments used, quality = 0.87: H GLN 64 + HE22 GLN 64 OK 87 99 88 100 3.7-5.7 188/1.7=94, 907/3.5=92, 2351/3.5=91, 909/4.6=81...(14) H LEU 93 - HE22 GLN 364 far 0 97 0 - 7.2-13.9 H LEU 62 - HE22 GLN 64 far 0 100 0 - 7.8-9.6 Violated in 6 structures by 0.03 A. Peak 389 from n15no.peaks (4.23, 7.73, 121.10 ppm; 4.08 A increased from 3.44 A): 1 out of 6 assignments used, quality = 0.87: HA GLU 60 + H ALA 63 OK 87 97 93 97 3.3-4.1 2225/900=76, 3.6/178=52, ~863=25, 5.4/2216=23...(9) HA THR 56 - H ALA 63 far 0 85 0 - 7.9-10.2 HA2 GLY 57 - H ALA 63 far 0 68 0 - 7.9-9.0 HA GLU 60 - H ALA 363 far 0 97 0 - 8.0-12.0 HA GLU 67 - H ALA 63 far 0 78 0 - 8.6-10.2 HA ALA 117 - H ALA 363 far 0 99 0 - 9.7-10.9 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 7 assignments used, quality = 1.00: HA ALA 63 + H ALA 63 OK 100 100 100 100 2.5-2.9 3.0=100 HA GLN 64 - H ALA 63 far 0 87 0 - 5.1-5.6 HA ALA 63 - H ALA 363 far 0 100 0 - 6.1-8.6 HA TYR 52 - H ALA 63 far 0 100 0 - 6.6-7.8 HA GLU 85 - H ALA 363 far 0 60 0 - 8.3-10.5 HD2 PRO 58 - H ALA 63 far 0 97 0 - 8.4-10.3 HA GLU 114 - H ALA 363 far 0 92 0 - 8.6-10.4 Violated in 0 structures by 0.00 A. Peak 391 from n15no.peaks (3.78, 7.73, 121.10 ppm; 3.93 A): 1 out of 13 assignments used, quality = 1.00: HA LEU 62 + H ALA 63 OK 100 100 100 100 3.1-3.3 3.6=100 HA GLU 113 - H ALA 363 far 2 83 3 - 3.9-5.7 HA LEU 62 - H ALA 363 far 0 100 0 - 5.1-8.4 HD3 PRO 112 - H ALA 363 far 0 63 0 - 5.4-7.9 HA ARG 66 - H ALA 63 far 0 78 0 - 6.8-8.2 HA2 GLY 94 - H ALA 63 far 0 81 0 - 7.8-9.6 HA ARG 66 - H ALA 363 far 0 78 0 - 8.4-11.0 HD3 PRO 112 - H ALA 63 far 0 63 0 - 8.9-11.0 HA3 GLY 94 - H ALA 63 far 0 97 0 - 9.1-10.7 HA LEU 93 - H ALA 363 far 0 68 0 - 9.2-10.7 HA LEU 93 - H ALA 63 far 0 68 0 - 9.7-11.2 HA LEU 84 - H ALA 363 far 0 92 0 - 9.9-12.1 HA GLU 113 - H ALA 63 far 0 83 0 - 10.0-12.6 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 - 7.4-9.8 HA THR 56 + H GLN 64 far 0 96 0 - 8.0-9.9 Violated in 20 structures by 4.23 A. Peak 393 from n15no.peaks (4.12, 8.13, 118.48 ppm; 3.11 A): 1 out of 6 assignments used, quality = 1.00: HA GLN 64 + H GLN 64 OK 100 100 100 100 2.7-2.8 3.0=100 HA ALA 63 - H GLN 64 far 0 73 0 - 3.5-3.6 HD2 PRO 112 - H GLN 364 far 0 99 0 - 4.9-6.8 HA PHE 50 - H GLN 64 far 0 90 0 - 5.7-7.1 HA TYR 52 - H GLN 64 far 0 73 0 - 7.9-8.9 HA ALA 63 - H GLN 364 far 0 73 0 - 7.9-10.8 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 3 assignments used, quality = 0.56: HA GLN 64 + HE22 GLN 64 OK 56 95 60 99 4.1-5.9 5.5=99 HD2 PRO 112 - HE22 GLN 364 far 7 100 8 - 2.1-10.0 HA PHE 50 - HE22 GLN 64 far 7 99 8 - 3.8-9.2 Violated in 7 structures by 0.08 A. Peak 396 from n15no.peaks (4.12, 7.65, 110.83 ppm; 5.50 A increased from 4.68 A): 1 out of 5 assignments used, quality = 0.99: HA GLN 64 + HE21 GLN 64 OK 99 100 100 99 3.9-5.4 5.5=99 HD2 PRO 112 - HE21 GLN 364 far 7 99 8 - 3.4-9.0 HA ALA 63 - HE21 GLN 64 far 2 73 3 - 5.2-8.1 HA PHE 50 - HE21 GLN 64 lone 0 90 28 1 3.9-8.0 HA TYR 52 - HE21 GLN 64 far 0 73 0 - 7.2-8.4 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 2.3-2.4 3.4/677=43, 4.6=38, 1961/4.3=29, 662/675=29...(18) 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 = 0.38: H GLU 60 + H GLY 57 OK 38 98 40 98 5.2-5.9 1776/4.1=66, 2239/824=60, 859/4.8=46, 2251/822=33...(6) Violated in 16 structures by 0.18 A. Peak 399 from n15no.peaks (6.90, 7.62, 108.98 ppm; 4.65 A): 0 out of 6 assignments used, quality = 0.00: HE22 GLN 59 + H GLY 57 far 0 96 0 - 5.9-6.7 HZ PHE 92 + H GLY 357 far 0 97 0 - 6.6-8.4 QD PHE 92 + H GLY 357 far 0 90 0 - 8.5-9.8 HZ PHE 92 + H GLY 57 far 0 97 0 - 8.9-11.8 HE22 GLN 59 + H GLY 357 far 0 96 0 - 9.3-11.6 QD PHE 92 + H GLY 57 far 0 90 0 - 9.6-11.6 Violated in 20 structures by 1.26 A. Peak 400 from n15no.peaks (6.55, 7.62, 108.98 ppm; 5.05 A): 1 out of 2 assignments used, quality = 0.95: QE TYR 52 + H GLY 57 OK 95 96 100 100 2.7-4.7 48/4.8=64, 2183/2185=60, 1769/4.1=59, 46/5.8=45...(14) QE TYR 52 - H GLY 357 far 0 96 0 - 8.2-10.4 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 2 assignments used, quality = 1.00: H VAL 88 + H LEU 89 OK 100 100 100 100 1.7-2.9 365=95, 3.9/1130=47, 1121/4.1=44, 1122/4.1=37...(19) H VAL 88 - H LEU 389 far 0 100 0 - 9.0-11.0 Violated in 0 structures by 0.00 A. Peak 402 from n15no.peaks (7.37, 7.75, 116.53 ppm; 5.47 A increased from 4.61 A): 1 out of 4 assignments used, quality = 0.96: QE PHE 47 + H GLU 90 OK 96 99 98 99 3.7-5.5 3205/1143=69, 314/6.2=52, 95/6.5=47, 425/406=46...(8) HZ2 TRP 72 - H GLU 90 far 5 97 5 - 5.5-7.0 HH2 TRP 72 - H GLU 90 far 0 76 0 - 6.2-7.3 H GLU 67 - H GLU 390 far 0 95 0 - 7.8-9.8 Violated in 2 structures by 0.01 A. Peak 403 from n15no.peaks (7.93, 7.75, 116.53 ppm; 3.70 A): 1 out of 2 assignments used, quality = 0.93: H GLN 91 + H GLU 90 OK 93 98 100 95 2.0-3.1 4.6=51, 1157/3.3=48, 413/406=31, 3155/6.5=16...(13) H ALA 115 - H GLU 90 far 0 83 0 - 9.0-10.0 Violated in 0 structures by 0.00 A. Peak 404 from n15no.peaks (8.51, 7.75, 116.53 ppm; 3.88 A increased from 3.65 A): 1 out of 2 assignments used, quality = 1.00: H LEU 89 + H GLU 90 OK 100 100 100 100 2.8-3.8 412=97, 1131/1146=50, 3.9/1144=46, 401/405=38...(14) H LEU 68 - H GLU 90 far 0 100 0 - 9.8-11.8 Violated in 2 structures by 0.00 A. Peak 405 from n15no.peaks (8.96, 7.75, 116.53 ppm; 4.75 A): 1 out of 1 assignment used, quality = 0.92: H VAL 88 + H GLU 90 OK 92 100 93 100 3.3-5.0 367=91, 401/412=71, 1120/1146=57, 368/4.6=41...(11) Violated in 2 structures by 0.02 A. Peak 406 from n15no.peaks (9.17, 7.75, 116.53 ppm; 5.05 A): 1 out of 1 assignment used, quality = 0.89: H PHE 92 + H GLU 90 OK 89 95 95 99 3.9-5.1 413/403=78, 2935/3.6=60, 1164/1143=55, 425/402=36...(9) Violated in 3 structures by 0.02 A. Peak 407 from n15no.peaks (4.50, 7.75, 116.53 ppm; 4.32 A): 0 out of 1 assignment used, quality = 0.00: HA LEU 87 + H GLU 90 far 0 100 0 - 5.4-6.4 Violated in 20 structures by 1.62 A. Peak 408 from n15no.peaks (4.18, 7.75, 116.53 ppm; 4.40 A): 1 out of 1 assignment used, quality = 0.91: HA LEU 86 + H GLU 90 OK 91 96 100 95 2.2-3.9 3087=70, 1886/1146=49, 3088/404=39, 1888/1144=32...(6) Violated in 0 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 2.7-2.9 2.9=100 HA GLU 85 - H GLU 90 far 0 81 0 - 4.6-6.7 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 5 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 - 4.6-5.4 HA LEU 65 - H GLU 90 far 0 71 0 - 7.4-10.1 HA GLN 82 - H GLU 90 far 0 97 0 - 8.9-10.3 HA GLN 59 - H GLU 390 far 0 95 0 - 9.0-13.1 Violated in 0 structures by 0.00 A. Peak 411 from n15no.peaks (3.78, 7.75, 116.53 ppm; 4.88 A): 1 out of 9 assignments used, quality = 0.59: HD3 PRO 112 + H GLU 90 OK 59 65 100 90 3.6-4.6 470/404=61, 3754/1146=34, 3758/4.6=33, 3753/4.8=32 HA LEU 62 - H GLU 90 far 0 100 0 - 7.1-8.8 HA ARG 66 - H GLU 390 far 0 81 0 - 7.2-11.0 HA LEU 84 - H GLU 90 far 0 90 0 - 7.3-9.5 HA ARG 66 - H GLU 90 far 0 81 0 - 7.3-9.2 HA LEU 93 - H GLU 90 far 0 65 0 - 7.6-8.6 HA GLU 113 - H GLU 90 far 0 85 0 - 9.3-10.8 HA2 GLY 94 - H GLU 90 far 0 78 0 - 9.3-10.8 HA LEU 62 - H GLU 390 far 0 100 0 - 9.9-13.2 Violated in 0 structures by 0.00 A. Peak 412 from n15no.peaks (7.76, 8.51, 120.96 ppm; 3.69 A): 1 out of 6 assignments used, quality = 0.90: H GLU 90 + H LEU 89 OK 90 97 93 100 2.8-3.8 404=84, 1146/1131=44, 1144/3.9=41, 405/401=33...(14) H ALA 63 - H LEU 389 far 0 60 0 - 5.8-8.1 H GLY 94 - H LEU 89 far 0 87 0 - 7.7-9.6 H ALA 63 - H LEU 89 far 0 60 0 - 8.6-10.1 H GLY 94 - H GLN 101 far 0 70 0 - 9.0-9.7 H ALA 117 - H GLN 101 far 0 87 0 - 9.8-11.3 Violated in 3 structures by 0.02 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 2.1-2.6 420=85, 1169/1159=31, 4.0/1158=29, 427/3.0=28...(16) Violated in 0 structures by 0.00 A. Peak 414 from n15no.peaks (3.82, 6.67, 114.91 ppm; 4.94 A increased from 4.65 A): 1 out of 6 assignments used, quality = 0.82: HA ARG 48 + HE21 GLN 91 OK 82 97 90 94 2.6-5.1 1996=82, 1995/1.7=66 HD3 PRO 112 - HE21 GLN 91 far 0 89 0 - 7.0-9.8 HA ARG 66 - HE21 GLN 91 far 0 76 0 - 7.4-10.5 HA GLU 113 - HE21 GLN 391 far 0 71 0 - 8.3-10.8 HD2 PRO 97 - HE21 GLN 91 far 0 100 0 - 9.4-11.9 HA2 GLY 110 - HE21 GLN 91 far 0 100 0 - 9.8-14.4 Violated in 4 structures by 0.03 A. Peak 415 from n15no.peaks (3.97, 6.67, 114.91 ppm; 4.98 A): 2 out of 6 assignments used, quality = 0.98: HA GLN 91 + HE21 GLN 91 OK 90 100 93 97 2.2-5.2 5.5=73, 1858/1.7=70, ~1155=38, 1861/433=31 HA PHE 92 + HE21 GLN 91 OK 77 81 100 95 1.9-4.2 3232/1064=47, 435/433=36, 5.4/1859=34, 449/447=30...(8) HA PRO 112 - HE21 GLN 91 far 0 99 0 - 6.3-8.7 HA GLN 59 - HE21 GLN 91 far 0 90 0 - 6.8-8.6 HA GLN 59 - HE21 GLN 391 far 0 90 0 - 7.8-9.6 HA ARG 46 - HE21 GLN 91 far 0 98 0 - 7.9-10.0 Violated in 0 structures by 0.00 A. Peak 416 from n15no.peaks (4.51, 6.67, 114.91 ppm; 5.47 A): 1 out of 3 assignments used, quality = 0.85: HA ALA 95 + HE21 GLN 91 OK 85 95 90 100 3.3-6.1 2.1/1064=96, ~1719=80, ~1162=75, ~446=58...(6) HA CYS 49 - HE21 GLN 91 far 8 85 10 - 5.2-7.0 HA LEU 87 - HE21 GLN 91 far 0 92 0 - 8.0-11.5 Violated in 2 structures by 0.03 A. Peak 417 from n15no.peaks (6.68, 6.44, 114.91 ppm; 3.60 A): 1 out of 2 assignments used, quality = 0.99: HE21 GLN 91 + HE22 GLN 91 OK 99 99 100 100 1.7-1.7 1.7=100 HE22 GLN 105 - HE22 GLN 91 far 0 90 0 - 7.1-11.1 Violated in 0 structures by 0.00 A. Peak 418 from n15no.peaks (6.45, 6.67, 114.91 ppm; 3.38 A): 1 out of 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 5 assignments used, quality = 0.99: H LEU 93 + H PHE 92 OK 99 99 100 100 3.1-3.5 421=99, 444/429=50, 422/430=37, 440/4.5=35...(12) H LEU 62 - H PHE 92 far 0 81 0 - 5.0-7.3 H GLN 64 - H PHE 92 far 0 96 0 - 7.3-9.4 H GLN 64 - H PHE 392 far 0 96 0 - 7.4-9.5 H LEU 62 - H PHE 392 far 0 81 0 - 7.7-9.7 Violated in 0 structures by 0.00 A. Peak 420 from n15no.peaks (7.92, 9.15, 120.25 ppm; 3.73 A): 1 out of 2 assignments used, quality = 1.00: H GLN 91 + H PHE 92 OK 100 100 100 100 2.1-2.6 413=99, 1159/1169=35, 1158/4.0=33, 3.0/427=31...(16) H ALA 115 - H PHE 92 far 0 65 0 - 7.7-8.8 Violated in 0 structures by 0.00 A. Peak 421 from n15no.peaks (9.15, 8.13, 115.07 ppm; 3.68 A): 1 out of 1 assignment used, quality = 1.00: H PHE 92 + H LEU 93 OK 100 100 100 100 3.1-3.5 419=96, 429/444=49, 430/422=35, 4.5/440=34...(13) Violated in 0 structures by 0.00 A. Peak 422 from n15no.peaks (8.14, 7.78, 104.10 ppm; 3.43 A): 1 out of 4 assignments used, quality = 0.99: H LEU 93 + H GLY 94 OK 99 99 100 100 3.0-3.4 438=93, 3.6/435=39, 765/1178=37, 4.0/1176=35...(15) H LEU 62 - H GLY 94 far 0 81 0 - 5.6-7.9 HE1 HIS 51 - H GLY 94 far 0 89 0 - 9.3-11.0 H GLN 64 - H GLY 94 far 0 96 0 - 9.4-11.0 Violated in 2 structures by 0.00 A. Peak 423 from n15no.peaks (7.78, 7.61, 121.42 ppm; 3.25 A): 1 out of 4 assignments used, quality = 1.00: H GLY 94 + H ALA 95 OK 100 100 100 100 2.2-2.6 431=100, 1177/2.9=34, 2.9/450=31, 435/449=31...(17) H ALA 61 - H ALA 95 far 0 97 0 - 4.6-7.0 H ALA 117 - H ALA 95 far 0 85 0 - 8.6-11.1 H ALA 61 - H ALA 395 far 0 97 0 - 9.4-11.1 Violated in 0 structures by 0.00 A. Peak 424 from n15no.peaks (6.91, 9.15, 120.25 ppm; 4.62 A): 1 out of 6 assignments used, quality = 0.99: QD PHE 92 + H PHE 92 OK 99 99 100 100 4.2-4.2 4.5=100 H PHE 50 - H PHE 92 far 0 92 0 - 6.6-7.9 H LEU 96 - H PHE 92 far 0 71 0 - 7.8-8.8 HZ PHE 92 - H PHE 92 far 0 87 0 - 7.9-7.9 HE22 GLN 59 - H PHE 392 far 0 100 0 - 8.2-10.4 QD PHE 92 - H PHE 392 far 0 99 0 - 8.2-9.8 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 4 assignments used, quality = 1.00: QE PHE 47 + H PHE 92 OK 100 100 100 100 4.3-5.1 314/4.0=81, 318/1170=73, 3154/3158=60, 2310/2317=54...(11) HZ2 TRP 72 - H PHE 92 far 0 100 0 - 8.2-9.9 H GLU 67 - H PHE 92 far 0 81 0 - 8.5-10.2 H GLU 67 - H PHE 392 far 0 81 0 - 9.0-10.1 Violated in 0 structures by 0.00 A. Peak 426 from n15no.peaks (7.62, 9.15, 120.25 ppm; 5.38 A increased from 5.06 A): 1 out of 3 assignments used, quality = 1.00: H ALA 95 + H PHE 92 OK 100 100 100 100 4.8-5.3 449/3.0=92, 431/430=76, 439/421=74, 1111/1728=71...(12) HE21 GLN 59 - H PHE 392 far 0 100 0 - 8.3-9.8 HE21 GLN 101 - H PHE 92 far 0 100 0 - 8.8-10.5 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 6 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, 1861/430=24, 1863/421=23...(13) HA PHE 92 + H PHE 92 OK 93 93 100 100 2.6-2.7 3.0=100 HA PRO 112 - H PHE 92 far 0 100 0 - 4.0-5.7 HA GLN 59 - H PHE 392 far 0 76 0 - 6.1-9.2 HA GLN 59 - H PHE 92 far 0 76 0 - 7.0-9.7 HB3 SER 111 - H PHE 92 far 0 92 0 - 7.1-9.4 Violated in 0 structures by 0.00 A. Peak 428 from n15no.peaks (3.76, 9.15, 120.25 ppm; 4.60 A increased from 4.33 A): 1 out of 5 assignments used, quality = 0.64: HA LEU 62 + H PHE 92 OK 64 73 95 92 2.9-4.7 3.9/2317=53, 1852/4.5=31, 3.0/1168=28, 8167/1728=27...(11) HA LEU 93 - H PHE 92 far 0 100 0 - 5.6-5.8 HA2 GLY 94 - H PHE 92 far 0 100 0 - 6.1-6.7 HA LEU 62 - H PHE 392 far 0 73 0 - 8.4-10.2 HA LEU 84 - H PHE 92 far 0 99 0 - 9.8-11.5 Violated in 1 structures by 0.01 A. Peak 429 from n15no.peaks (3.08, 9.15, 120.25 ppm; 3.28 A): 1 out of 3 assignments used, quality = 0.80: HB2 PHE 92 + H PHE 92 OK 80 89 100 90 2.4-2.8 4.0=54, 444/421=35, 2.4/129=29, 3238/2317=14...(10) HD2 ARG 66 - H PHE 392 far 0 100 0 - 5.9-9.0 HD2 ARG 66 - H PHE 92 far 0 100 0 - 7.8-11.4 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 4.3-4.8 3.0/435=80, 419/422=76, 3.6/1861=58, 4.5/432=53...(13) Violated in 2 structures by 0.00 A. Peak 431 from n15no.peaks (7.62, 7.78, 104.10 ppm; 3.23 A): 1 out of 3 assignments used, quality = 1.00: H ALA 95 + H GLY 94 OK 100 100 100 100 2.2-2.6 423=98, 2.9/1177=34, 450/2.9=31, 449/435=30...(17) HE21 GLN 101 - H GLY 94 far 0 100 0 - 4.7-6.6 HE21 GLN 59 - H GLY 394 far 0 100 0 - 6.6-8.4 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 3 assignments used, quality = 0.93: QD PHE 92 + H GLY 94 OK 93 93 100 100 3.1-4.0 3.7/435=61, 107/3.6=58, 445/431=56, 4.6/422=55...(15) H LEU 96 - H GLY 94 far 2 100 3 - 4.3-5.2 HE22 GLN 59 - H GLY 394 far 0 87 0 - 8.0-9.4 Violated in 0 structures by 0.00 A. Peak 433 from n15no.peaks (6.70, 7.78, 104.10 ppm; 4.66 A): 1 out of 3 assignments used, quality = 0.57: HE21 GLN 91 + H GLY 94 OK 57 60 100 95 2.8-4.4 447/431=60, 1720/1177=54, 1859/1861=41, 6.7/430=28...(7) HE22 GLN 105 - H GLY 94 far 5 99 5 - 4.3-6.8 HE22 GLN 101 - H GLY 94 far 0 96 0 - 5.1-6.3 Violated in 1 structures by 0.00 A. Peak 434 from n15no.peaks (4.50, 7.78, 104.10 ppm; 5.29 A): 1 out of 1 assignment used, quality = 1.00: HA ALA 95 + H GLY 94 OK 100 100 100 100 4.7-5.0 3.0/431=97, 2.1/1177=93, 6.3=58, 6.2/1181=38...(10) 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 7 assignments used, quality = 0.93: HA PHE 92 + H GLY 94 OK 93 93 100 100 3.3-3.8 3.6/422=58, 449/431=55, 3.0/430=45, 3.7/432=43...(13) HA GLN 91 - H GLY 94 far 17 98 18 - 3.8-5.0 HA PRO 112 - H GLY 94 far 0 100 0 - 5.4-6.9 HA GLN 105 - H GLY 94 far 0 100 0 - 7.0-10.1 HA GLN 59 - H GLY 94 far 0 76 0 - 7.3-11.0 HA GLN 59 - H GLY 394 far 0 76 0 - 7.6-10.4 HB3 SER 111 - H GLY 94 far 0 92 0 - 8.5-11.1 Violated in 0 structures by 0.00 A. Peak 436 from n15no.peaks (3.76, 7.78, 104.10 ppm; 2.93 A): 2 out of 4 assignments used, quality = 1.00: HA2 GLY 94 + H GLY 94 OK 99 99 100 100 2.3-2.4 2.9=100 HA3 GLY 94 + H GLY 94 OK 73 73 100 100 2.9-2.9 2.9=100 HA LEU 93 - H GLY 94 far 0 96 0 - 3.4-3.6 HA LEU 62 - H GLY 94 far 0 89 0 - 5.5-7.1 Violated in 0 structures by 0.00 A. Peak 437 from n15no.peaks (3.10, 7.78, 104.10 ppm; 5.50 A increased from 4.63 A): 1 out of 2 assignments used, quality = 0.97: HB2 PHE 92 + H GLY 94 OK 97 100 98 100 4.5-5.5 2.4/432=93, 3.0/435=92, 444/422=87, 4.0/430=70...(12) HB2 CYS 49 - H GLY 94 far 0 85 0 - 9.0-10.2 Violated in 0 structures by 0.00 A. Peak 438 from n15no.peaks (7.78, 8.13, 115.07 ppm; 3.50 A): 1 out of 4 assignments used, quality = 1.00: H GLY 94 + H LEU 93 OK 100 100 100 100 3.0-3.4 422=99, 435/3.6=41, 1178/765=39, 1176/4.0=37...(16) H ALA 61 - H LEU 93 far 0 97 0 - 7.7-10.1 H ALA 117 - H LEU 93 far 0 85 0 - 8.2-9.8 H ALA 61 - H LEU 393 far 0 97 0 - 8.7-11.6 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 4 assignments used, quality = 0.97: H ALA 95 + H LEU 93 OK 97 97 100 100 3.9-4.2 431/422=74, 449/3.6=63, 1865/2.9=51, 3.4/3305=42...(14) HE21 GLN 59 - H LEU 393 far 0 99 0 - 6.0-8.6 HE21 GLN 101 - H LEU 93 far 0 100 0 - 6.9-7.6 HE21 GLN 64 - H LEU 393 far 0 63 0 - 7.6-12.3 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 6 assignments used, quality = 1.00: QD PHE 92 + H LEU 93 OK 100 100 100 100 2.2-3.1 2.4/444=70, 4.6=65, 107/2.9=60, 149/767=48...(20) HZ PHE 92 - H LEU 93 far 0 71 0 - 6.2-7.2 HE22 GLN 59 - H LEU 393 far 0 100 0 - 6.2-9.1 H LEU 96 - H LEU 93 far 0 87 0 - 6.3-7.4 H PHE 50 - H LEU 93 far 0 78 0 - 7.8-9.4 QD PHE 92 - H LEU 393 far 0 100 0 - 9.8-11.5 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 - 6.3-7.8 Violated in 20 structures by 2.46 A. Peak 442 from n15no.peaks (3.98, 8.13, 115.07 ppm; 3.85 A): 2 out of 7 assignments used, quality = 0.97: HA PHE 92 + H LEU 93 OK 93 93 100 100 3.5-3.6 3.6=100 HA PRO 112 + H LEU 93 OK 49 100 78 64 2.5-4.3 3746/1173=27, 108/440=20, 385/444=19, 685/4.7=14...(6) HA GLN 91 - H LEU 93 far 0 98 0 - 4.0-5.2 HB3 SER 111 - H LEU 93 far 0 92 0 - 5.4-8.1 HA GLN 59 - H LEU 393 far 0 76 0 - 5.6-9.8 HA GLN 59 - H LEU 93 far 0 76 0 - 6.9-10.9 HA GLN 105 - H LEU 93 far 0 100 0 - 7.3-9.5 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 2.4-2.6 2.9=100 HA2 GLY 94 - H LEU 93 far 0 99 0 - 5.3-5.7 Violated in 0 structures by 0.00 A. Peak 444 from n15no.peaks (3.09, 8.13, 115.07 ppm; 3.78 A increased from 3.56 A): 1 out of 2 assignments used, quality = 0.93: HB2 PHE 92 + H LEU 93 OK 93 98 95 99 1.9-3.9 2.4/440=61, 3249=60, 429/421=53, 1.8/3246=44...(14) HD2 ARG 66 - H LEU 393 far 0 100 0 - 7.8-11.3 Violated in 1 structures by 0.00 A. Peak 445 from n15no.peaks (6.93, 7.61, 121.42 ppm; 3.21 A): 2 out of 5 assignments used, quality = 0.92: QD PHE 92 + H ALA 95 OK 87 93 98 96 2.2-3.2 1721/1111=45, 3.7/449=33, 432/431=31, ~1722=23...(16) H LEU 96 + H ALA 95 OK 37 100 43 87 2.8-3.6 3.6/1111=44, 452=38, 461/3.4=26, 4.9/1113=18...(9) HE22 GLN 59 - H ALA 395 far 0 87 0 - 6.1-7.4 HE22 GLN 59 - H ALA 95 far 0 87 0 - 8.7-11.5 QD PHE 92 - H ALA 395 far 0 93 0 - 8.7-9.9 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 98 100 2.8-4.3 1.7/447=87, 1719/1111=83, ~1720=59, ~1064=59...(8) Violated in 0 structures by 0.00 A. Peak 447 from n15no.peaks (6.70, 7.61, 121.42 ppm; 4.76 A): 1 out of 3 assignments used, quality = 0.54: HE21 GLN 91 + H ALA 95 OK 54 60 90 100 2.8-5.4 1720/1111=75, 1.7/446=73, 433/431=64, ~1719=55...(9) HE22 GLN 105 - H ALA 95 far 0 99 0 - 5.1-7.8 HE22 GLN 101 - H ALA 95 far 0 96 0 - 5.3-7.1 Violated in 1 structures by 0.03 A. Peak 448 from n15no.peaks (4.51, 7.61, 121.42 ppm; 3.38 A): 1 out of 2 assignments used, quality = 0.95: HA ALA 95 + H ALA 95 OK 95 95 100 100 2.8-2.9 3.0=100 HA CYS 49 - H ALA 95 far 0 85 0 - 8.1-9.4 Violated in 0 structures by 0.00 A. Peak 449 from n15no.peaks (3.99, 7.61, 121.42 ppm; 3.86 A): 1 out of 5 assignments used, quality = 0.99: HA PHE 92 + H ALA 95 OK 99 99 100 99 2.7-3.2 3232/2.9=55, 3241=53, 435/431=52, 3.6/439=42...(15) HA PRO 112 - H ALA 95 far 0 99 0 - 4.7-6.3 HA GLN 91 - H ALA 95 far 0 89 0 - 5.5-6.7 HA GLN 105 - H ALA 95 far 0 95 0 - 8.0-10.8 HB3 SER 111 - H ALA 95 far 0 99 0 - 9.1-11.5 Violated in 0 structures by 0.00 A. Peak 450 from n15no.peaks (3.76, 7.61, 121.42 ppm; 3.34 A): 2 out of 4 assignments used, quality = 0.99: HA2 GLY 94 + H ALA 95 OK 99 99 100 100 3.0-3.3 3.4=94, 2.9/431=56, 4.9/1111=29, 3305/439=18...(16) HA3 GLY 94 + H ALA 95 OK 62 73 85 100 3.2-3.5 3.4=94, 2.9/431=56, 4.9/1111=29, 461/4.6=19...(16) HA LEU 93 - H ALA 95 far 0 96 0 - 3.7-4.3 HA LEU 62 - H ALA 95 far 0 89 0 - 4.2-6.5 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 13 assignments used, quality = 0.93: HA LEU 89 + H LEU 89 OK 93 93 100 100 2.4-2.7 3.0=100 HA GLN 91 - H LEU 89 far 0 83 0 - 6.6-7.0 QA GLY 127 - H GLN 101 far 0 70 0 - 7.2-17.8 HA GLN 59 - H LEU 389 far 0 99 0 - 7.3-11.3 HA ALA 116 - H GLN 101 far 0 56 0 - 7.4-8.4 HA ALA 115 - H GLN 101 far 0 78 0 - 7.8-9.3 HA GLN 105 - H GLN 101 far 0 58 0 - 8.0-9.0 QA GLY 127 - H GLN 401 far 0 70 0 - 8.5-22.8 HA GLN 82 - H LEU 89 far 0 100 0 - 9.1-10.8 QA GLY 106 - H GLN 101 far 0 87 0 - 9.1-9.9 HA GLN 59 - H LEU 89 far 0 99 0 - 9.1-11.8 QA GLY 121 - H GLN 101 far 0 51 0 - 9.3-10.6 HA ALA 115 - H LEU 89 far 0 95 0 - 9.4-12.1 Violated in 0 structures by 0.00 A. Peak 452 from n15no.peaks (7.62, 6.93, 119.17 ppm; 3.34 A): 2 out of 5 assignments used, quality = 0.94: HE21 GLN 101 + H LEU 96 OK 83 100 93 90 2.1-5.6 1198/3.8=30, 1194/1183=29, 4.5/1184=25, 1201/1188=22...(11) H ALA 95 + H LEU 96 OK 62 100 70 89 2.8-3.6 1111/3.6=48, 4.6=38, 3.4/461=28, 1113/4.9=20...(9) HE21 GLN 59 - H LEU 396 far 0 100 0 - 4.8-6.9 H GLY 57 - H LEU 96 far 0 100 0 - 6.7-9.3 HE21 GLN 59 - H LEU 96 far 0 100 0 - 9.8-12.0 Violated in 0 structures by 0.00 A. Peak 453 from n15no.peaks (9.55, 8.50, 120.82 ppm; 4.81 A): 1 out of 1 assignment used, quality = 1.00: H GLU 99 + H GLN 101 OK 100 100 100 100 3.4-3.8 224/454=84, 466=80, 3.6/469=65, 3.0/2032=52...(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 7 assignments used, quality = 0.99: H ILE 100 + H GLN 101 OK 99 100 100 100 2.1-2.3 231=94, 3.0/474=39, 232/1677=27, 3495/3494=27...(18) H ARG 103 - H GLN 101 far 0 97 0 - 3.8-4.6 QE PHE 47 - H LEU 89 far 0 87 0 - 4.5-6.0 H GLU 67 - H LEU 389 far 0 64 0 - 5.2-6.4 HZ2 TRP 72 - H LEU 89 far 0 87 0 - 6.4-8.1 H GLU 67 - H LEU 89 far 0 64 0 - 8.9-10.7 QE PHE 47 - H LEU 389 far 0 87 0 - 9.2-10.6 Violated in 0 structures by 0.00 A. Peak 455 from n15no.peaks (3.77, 7.62, 112.44 ppm; 3.56 A): 2 out of 5 assignments used, quality = 0.88: HA3 GLY 94 + HE21 GLN 101 OK 78 90 93 93 1.9-4.7 456/1.7=41, ~3302=36, 3307=36, 1.8/3303=28...(11) HA2 GLY 94 + HE21 GLN 101 OK 46 92 55 91 3.1-6.4 3302/1.7=44, 3303=32, 1.8/3307=32, ~3306=28...(11) HA LEU 93 - HE21 GLN 101 far 0 83 0 - 5.2-6.2 HA VAL 104 - HE21 GLN 101 far 0 71 0 - 6.0-9.9 HA LEU 62 - HE21 GLN 101 far 0 98 0 - 8.4-11.5 Violated in 2 structures by 0.11 A. Peak 456 from n15no.peaks (3.77, 6.71, 112.45 ppm; 3.73 A): 2 out of 5 assignments used, quality = 0.89: HA3 GLY 94 + HE22 GLN 101 OK 77 90 93 92 2.2-4.2 1.8/3302=53, 455/1.7=49, 3306=39, ~3303=21...(6) HA2 GLY 94 + HE22 GLN 101 OK 50 92 60 91 3.2-5.7 3302=52, 1.8/3306=41, ~455=33, 455/1.7=29...(6) HA LEU 93 - HE22 GLN 101 far 0 83 0 - 5.7-7.2 HA VAL 104 - HE22 GLN 101 far 0 71 0 - 7.5-10.9 HA LEU 62 - HE22 GLN 101 far 0 98 0 - 9.3-11.9 Violated in 2 structures by 0.04 A. Peak 457 from n15no.peaks (8.50, 8.08, 118.45 ppm; 3.67 A): 1 out of 2 assignments used, quality = 1.00: H GLN 101 + H ALA 102 OK 100 100 100 100 2.6-3.0 467=99, 1134/3533=47, 3531/1214=47, 1793/2.9=42...(19) H GLY 127 - H ALA 102 far 0 96 0 - 9.0-20.8 Violated in 0 structures by 0.00 A. Peak 458 from n15no.peaks (7.36, 8.08, 118.45 ppm; 3.32 A): 1 out of 2 assignments used, quality = 1.00: H ARG 103 + H ALA 102 OK 100 100 100 100 2.5-2.9 230=98, 242/2.9=58, 3522/3.6=31, 4102/4104=17...(17) H ILE 100 - H ALA 102 far 0 100 0 - 3.7-4.2 Violated in 0 structures by 0.00 A. Peak 459 from n15no.peaks (4.50, 6.93, 119.17 ppm; 4.18 A): 1 out of 1 assignment used, quality = 1.00: HA ALA 95 + H LEU 96 OK 100 100 100 100 2.4-2.9 3.6=100 Violated in 0 structures by 0.00 A. Peak 460 from n15no.peaks (4.06, 6.93, 119.17 ppm; 3.93 A): 1 out of 1 assignment used, quality = 0.99: HA LEU 96 + H LEU 96 OK 99 99 100 100 2.8-2.9 3.0=100 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 6 assignments used, quality = 0.75: HA3 GLY 94 + H LEU 96 OK 66 90 95 77 2.9-3.6 3340/3.8=37, 3.4/452=27, 6.5=22, 455/452=21...(6) HA2 GLY 94 + H LEU 96 OK 25 92 43 64 3.8-4.3 3.4/452=27, 6.5=22, 455/452=13, 8.4/1186=10...(6) HA LEU 93 - H LEU 96 far 0 83 0 - 5.2-6.4 HA LEU 62 - H LEU 96 far 0 98 0 - 6.7-9.2 HA VAL 104 - H LEU 96 far 0 71 0 - 9.0-10.8 HA GLU 113 - H LEU 396 far 0 68 0 - 9.8-11.6 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): 1 out of 1 assignment used, quality = 0.45: HA GLN 101 + H LEU 96 OK 45 100 45 100 4.9-5.9 3521=96, 3.0/1184=87, 3509/3.8=83, 3331/1188=78...(12) Violated in 16 structures by 0.18 A. Peak 463 from n15no.peaks (3.23, 6.93, 119.17 ppm; 4.92 A): 1 out of 2 assignments used, quality = 1.00: HD3 PRO 97 + H LEU 96 OK 100 100 100 100 4.7-4.8 4.8=100 HB2 PHE 50 - H LEU 96 far 0 68 0 - 6.5-7.8 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 3.3-3.4 3.6=100 HA ALA 102 - H GLU 99 far 0 73 0 - 6.3-6.9 HA ARG 103 - H GLU 99 far 0 68 0 - 8.3-9.3 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 7 assignments used, quality = 0.99: HD3 PRO 98 + H GLU 99 OK 99 100 100 99 3.9-4.0 2.5/1190=85, 5.6=66, 1.8/3444=64, 3398/6.5=32...(7) HD2 PRO 97 - H GLU 99 far 0 83 0 - 5.3-5.5 QA GLY 128 - H GLU 399 far 0 100 0 - 5.7-24.4 HA GLU 54 - H GLU 99 far 0 99 0 - 7.0-10.9 QA GLY 128 - H GLU 99 far 0 100 0 - 7.8-21.0 HD2 PRO 126 - H GLU 399 far 0 90 0 - 9.1-20.6 HD2 PRO 126 - H GLU 99 far 0 90 0 - 9.7-18.5 Violated in 0 structures by 0.00 A. Peak 466 from n15no.peaks (8.49, 9.55, 117.56 ppm; 5.18 A): 1 out of 3 assignments used, quality = 1.00: H GLN 101 + H GLU 99 OK 100 100 100 100 3.4-3.8 453=100, 454/224=91, 469/3.6=73, 2032/3.0=63...(12) H GLY 127 - H GLU 99 far 0 100 0 - 6.9-21.1 H GLY 127 - H GLU 399 far 0 100 0 - 7.2-22.8 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 2.6-3.0 457=93, 3533/1134=47, 1214/4.0=43, 2.9/1793=39...(19) H GLY 106 - H GLN 101 far 0 78 0 - 8.0-8.6 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 5 assignments used, quality = 0.00: QD PHE 92 + H LEU 89 far 13 77 18 - 4.9-7.1 H LEU 96 + H GLN 101 far 7 100 8 - 5.4-6.0 HE22 GLN 59 + H GLN 401 far 0 87 0 - 7.3-8.8 QD PHE 92 + H GLN 101 far 0 93 0 - 8.0-9.0 QD PHE 92 + H LEU 389 far 0 77 0 - 9.2-11.2 Violated in 0 structures by 0.00 A. Peak 469 from n15no.peaks (4.16, 8.50, 120.82 ppm; 4.42 A increased from 3.53 A): 1 out of 5 assignments used, quality = 0.97: HA PRO 98 + H GLN 101 OK 97 100 98 100 4.1-4.4 3438=92, 3435/454=51, 3437/467=51, 3.6/453=51...(16) HA LEU 86 - H LEU 89 poor 15 51 30 - 3.6-5.6 HA GLU 99 - H GLN 101 far 0 96 0 - 4.8-5.2 HA ARG 103 - H GLN 101 far 0 85 0 - 6.7-7.4 HA LEU 118 - H GLN 101 far 0 60 0 - 8.7-9.9 Violated in 0 structures by 0.00 A. Peak 470 from n15no.peaks (3.78, 8.50, 120.82 ppm; 4.40 A increased from 4.14 A): 1 out of 13 assignments used, quality = 0.47: HD3 PRO 112 + H LEU 89 OK 47 51 95 97 1.9-4.5 2.3/3811=62, 2.3/3813=53, 411/404=44, 3758/3.9=31...(7) HA ARG 66 - H LEU 389 far 0 64 0 - 4.6-7.9 HA LEU 62 - H LEU 89 far 0 87 0 - 5.7-7.8 HA LEU 84 - H LEU 89 far 0 74 0 - 5.8-8.1 HA ARG 66 - H LEU 89 far 0 64 0 - 6.2-7.6 HA VAL 104 - H GLN 101 far 0 87 0 - 6.7-7.6 HA3 GLY 94 - H GLN 101 far 0 98 0 - 6.8-7.8 HA LEU 62 - H LEU 389 far 0 87 0 - 7.0-9.9 HA GLU 113 - H LEU 89 far 0 68 0 - 7.2-9.2 HA LEU 93 - H LEU 89 far 0 51 0 - 7.6-9.5 HA LEU 93 - H GLN 101 far 0 65 0 - 7.9-9.2 HA2 GLY 94 - H GLN 101 far 0 78 0 - 8.3-9.3 HA2 GLY 94 - H LEU 89 far 0 62 0 - 9.9-11.6 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 2.7-2.8 2.9=100 Violated in 0 structures by 0.00 A. Peak 473 from n15no.peaks (3.10, 8.51, 120.96 ppm; 5.11 A): 2 out of 4 assignments used, quality = 0.72: HD2 ARG 66 + H LEU 389 OK 49 97 98 52 2.4-4.8 3150/4.3=35, 2.5/1137=14, 3185/3198=9, 2808/4.3=6 HB2 PHE 92 + H LEU 89 OK 45 100 48 96 3.8-6.1 3168/3.0=74, ~3192=41, 3238/1133=37, 3185/3198=37...(6) HD2 ARG 66 - H LEU 89 far 0 97 0 - 7.0-11.8 HA CYS 69 - H LEU 89 far 0 90 0 - 9.2-10.5 Violated in 0 structures by 0.00 A. Peak 474 from n15no.peaks (4.00, 8.50, 120.82 ppm; 3.55 A): 1 out of 6 assignments used, quality = 0.98: HA ILE 100 + H GLN 101 OK 98 98 100 100 3.5-3.6 3.6=98, 3.0/454=65, 3.0/3494=49, 422/1677=40...(19) HA PRO 112 - H LEU 89 far 0 62 0 - 4.0-7.6 HA PHE 92 - H LEU 89 far 0 83 0 - 5.7-7.5 HB3 SER 111 - H LEU 89 far 0 84 0 - 6.3-8.2 HA GLN 105 - H GLN 101 far 0 63 0 - 8.0-9.0 QA GLY 121 - H GLN 101 far 0 71 0 - 9.3-10.6 Violated in 1 structures by 0.00 A. Peak 475 from n15no.peaks (3.56, 7.62, 112.44 ppm; 5.10 A increased from 4.54 A): 1 out of 1 assignment used, quality = 1.00: HA GLN 101 + HE21 GLN 101 OK 100 100 100 100 3.2-4.9 3523=100, 3.0/1197=88, 656/1194=88, 4089/3.5=82...(14) 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 4 assignments used, quality = 0.00: HA PRO 98 + HE21 GLN 101 far 0 100 0 - 5.5-6.0 HA ARG 103 + HE21 GLN 101 far 0 85 0 - 6.8-10.7 HA PHE 50 + HE21 GLN 101 far 0 78 0 - 7.6-11.9 HA GLU 99 + HE21 GLN 101 far 0 96 0 - 8.9-9.7 Violated in 20 structures by 0.94 A. Peak 477 from n15no.peaks (3.57, 6.71, 112.45 ppm; 5.50 A increased from 4.97 A): 0 out of 2 assignments used, quality = 0.00: HA GLN 101 + HE22 GLN 101 far 7 96 8 - 4.8-6.0 HD3 PRO 109 + HE22 GLN 101 far 0 68 0 - 7.0-11.4 Violated in 18 structures by 0.35 A. Peak 478 from n15no.peaks (4.16, 6.71, 112.45 ppm; 5.50 A increased from 4.80 A): 1 out of 4 assignments used, quality = 0.40: HA PRO 98 + HE22 GLN 101 OK 40 100 45 88 5.3-6.0 469/6.7=43, 3437/6.8=40, 3448/7.4=35, 8.1/1206=28 HA PHE 50 - HE22 GLN 101 far 0 78 0 - 7.6-11.2 HA ARG 103 - HE22 GLN 101 far 0 85 0 - 7.7-11.3 HA GLU 99 - HE22 GLN 101 far 0 96 0 - 9.5-10.1 Violated in 16 structures by 0.15 A. Peak 479 from n15no.peaks (7.62, 6.71, 112.45 ppm; 2.40 A): 1 out of 4 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 - 5.3-7.1 HE21 GLN 59 - HE22 GLN 401 far 0 99 0 - 8.2-9.7 H GLY 57 - HE22 GLN 101 far 0 99 0 - 9.4-13.7 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 2 81 3 - 2.1-5.5 Violated in 0 structures by 0.00 A. Peak 481 from n15no.peaks (8.50, 7.62, 112.44 ppm; 5.50 A increased from 4.66 A): 1 out of 4 assignments used, quality = 1.00: H GLN 101 + HE21 GLN 101 OK 100 100 100 100 5.1-5.6 1135/1197=91, 1134/4.5=86, 4109/1194=82, 4105/3.5=78...(15) H ALA 116 - HE21 GLN 101 far 0 100 0 - 8.5-10.0 H GLN 59 - HE21 GLN 401 far 0 96 0 - 9.1-11.1 H GLN 59 - HE21 GLN 101 far 0 96 0 - 9.2-12.7 Violated in 6 structures by 0.01 A. Peak 482 from n15no.peaks (8.50, 6.71, 112.45 ppm; 5.50 A increased from 5.41 A): 0 out of 2 assignments used, quality = 0.00: H GLN 101 + HE22 GLN 101 far 0 100 0 - 6.2-6.5 H ALA 116 + HE22 GLN 101 far 0 100 0 - 9.8-11.6 Violated in 20 structures by 0.85 A. Peak 483 from n15no.peaks (4.74, 8.08, 118.45 ppm; 4.27 A): 0 out of 2 assignments used, quality = 0.00: HA PRO 97 + H ALA 102 far 0 68 0 - 5.6-6.3 HA HIS 51 + H ALA 102 far 0 92 0 - 9.1-10.7 Violated in 20 structures by 1.66 A. Peak 484 from n15no.peaks (4.14, 8.08, 118.45 ppm; 3.20 A): 2 out of 3 assignments used, quality = 0.99: HA ALA 102 + H ALA 102 OK 98 98 100 100 2.7-2.9 2.9=100 HA PRO 98 + H ALA 102 OK 51 83 80 77 2.5-3.4 3437=24, 3448/2.9=22, 3438/467=22, ~1796=19...(8) HA GLU 99 - H ALA 102 far 0 97 0 - 4.3-4.8 Violated in 0 structures by 0.00 A. Peak 485 from n15no.peaks (3.57, 8.08, 118.45 ppm; 4.11 A): 1 out of 2 assignments used, quality = 0.96: HA GLN 101 + H ALA 102 OK 96 96 100 100 3.5-3.6 3.6=100 HD3 PRO 109 - H ALA 102 far 0 68 0 - 8.9-10.9 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 5 assignments used, quality = 0.96: H ARG 103 + H VAL 104 OK 96 97 100 98 2.3-2.6 239/3.6=42, 226=38, 3568/3569=29, 495/637=29...(18) H ILE 100 - H VAL 104 far 0 100 0 - 5.8-6.5 HZ2 TRP 72 - H GLU 41 far 0 85 0 - 9.0-9.9 H TRP 72 - H GLU 41 far 0 62 0 - 9.1-10.2 QE PHE 47 - H GLU 41 far 0 85 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 487 from n15no.peaks (7.46, 8.02, 116.42 ppm; 3.75 A): 1 out of 3 assignments used, quality = 1.00: H GLN 107 + H ARG 108 OK 100 100 100 100 2.0-2.6 491=99, 1233/4.0=50, 1232/4.5=36, 529/4.8=27...(9) HE21 GLN 107 - H ARG 108 far 2 73 3 - 3.7-5.7 H SER 111 - H ARG 108 far 0 99 0 - 6.9-8.0 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 2.0-3.7 489/1.7=78, 3588/2.3=60, 3571=57, ~1238=45...(14) HD2 PRO 126 - HE22 GLN 107 far 0 81 0 - 8.2-16.9 Violated in 0 structures by 0.00 A. Peak 489 from n15no.peaks (3.79, 7.49, 112.33 ppm; 4.34 A): 1 out of 4 assignments used, quality = 0.97: HA VAL 104 + HE21 GLN 107 OK 97 100 98 100 1.9-3.8 488/1.7=75, 3.0/1238=64, 3588/2.3=58, 3573=49...(15) HA2 GLY 110 - HE21 GLN 107 far 0 71 0 - 9.4-12.2 HD2 PRO 126 - HE21 GLN 107 far 0 63 0 - 9.5-18.3 HD3 PRO 58 - HE21 GLN 407 far 0 81 0 - 9.7-12.1 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 = 0.92: H GLY 106 + H GLN 107 OK 92 99 100 94 2.5-2.8 4.7=59, 4.6/509=29, 524/528=29, 5.6/1235=26...(9) H ALA 102 - H GLN 107 far 0 99 0 - 8.2-9.1 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 = 0.96: H ARG 108 + H GLN 107 OK 96 99 100 96 2.0-2.6 487=81, 4.0/1233=44, 4.5/1232=31, 4.8/529=23...(8) Violated in 0 structures by 0.00 A. Peak 492 from n15no.peaks (7.46, 8.07, 106.66 ppm; 4.86 A): 2 out of 3 assignments used, quality = 1.00: H GLN 107 + H GLY 106 OK 100 100 100 100 2.5-2.8 4.7=100 HE21 GLN 107 + H GLY 106 OK 60 73 88 93 2.6-5.1 ~503=47, 506/2.5=43, 6.6/490=35, 508/5.9=27...(7) H SER 111 - H GLY 106 far 0 99 0 - 9.2-11.3 Violated in 0 structures by 0.00 A. Peak 493 from n15no.peaks (8.58, 8.07, 106.66 ppm; 5.09 A): 1 out of 1 assignment used, quality = 0.99: H GLN 105 + H GLY 106 OK 99 99 100 100 2.5-2.8 4.6=100 Violated in 0 structures by 0.00 A. Peak 494 from n15no.peaks (7.97, 8.58, 118.94 ppm; 3.16 A): 1 out of 3 assignments used, quality = 1.00: H VAL 104 + H GLN 105 OK 100 100 100 100 2.4-2.9 637=100, 3.2/1219=44, 486/495=30, 728/3577=29...(16) H ALA 115 - H GLN 105 far 0 73 0 - 8.5-9.8 H GLY 121 - H GLN 105 far 0 100 0 - 9.8-11.7 Violated in 0 structures by 0.00 A. Peak 495 from n15no.peaks (7.37, 8.58, 118.94 ppm; 4.35 A increased from 4.09 A): 1 out of 2 assignments used, quality = 0.76: H ARG 103 + H GLN 105 OK 76 87 88 100 3.7-4.6 486/637=79, 3.6/513=60, 3583/1219=53, 1794/1218=47...(15) H ILE 100 - H GLN 105 far 0 95 0 - 7.6-8.3 Violated in 3 structures by 0.02 A. Peak 496 from n15no.peaks (4.13, 7.26, 110.68 ppm; 4.75 A): 1 out of 3 assignments used, quality = 1.00: HA ALA 102 + HE21 GLN 105 OK 100 100 100 100 3.2-4.6 1591=92, 1587/4.0=72, 1588/2.3=64, 497/1.7=59...(8) HA PRO 98 - HE21 GLN 105 far 0 63 0 - 5.3-7.6 HA GLU 99 - HE21 GLN 105 far 0 87 0 - 8.8-10.4 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 = 0.93: HA ALA 102 + HE22 GLN 105 OK 93 98 95 100 3.6-5.6 496/1.7=92, 1587/4.0=85, 1588/2.3=81, ~1223=62...(9) HA PRO 98 - HE22 GLN 105 far 0 83 0 - 5.8-8.0 HA GLU 99 - HE22 GLN 105 far 0 97 0 - 9.4-11.3 Violated in 3 structures by 0.01 A. Peak 498 from n15no.peaks (4.34, 8.02, 116.42 ppm; 3.90 A): 2 out of 2 assignments used, quality = 0.98: HA GLN 107 + H ARG 108 OK 95 95 100 100 3.1-3.5 3.6=100 HA ARG 108 + H ARG 108 OK 71 71 100 100 2.3-2.3 2.9=100 Violated in 0 structures by 0.00 A. Peak 499 from n15no.peaks (4.14, 8.02, 116.42 ppm; 3.42 A): 0 out of 1 assignment used, quality = 0.00: HA ALA 102 + H ARG 108 far 0 98 0 - 7.9-9.3 Violated in 20 structures by 5.08 A. Peak 500 from n15no.peaks (3.99, 8.02, 116.42 ppm; 4.25 A): 1 out of 4 assignments used, quality = 0.28: HA GLN 105 + H ARG 108 OK 28 95 93 32 2.8-4.4 6.9/491=22, 3.3/1245=12 HB3 SER 111 - H ARG 108 far 0 99 0 - 8.3-10.6 QA GLY 127 - H ARG 108 far 0 85 0 - 9.0-23.3 HA PRO 112 - H ARG 108 far 0 99 0 - 9.8-11.4 Violated in 1 structures by 0.03 A. Peak 501 from n15no.peaks (3.64, 8.02, 116.42 ppm; 3.91 A): 1 out of 1 assignment used, quality = 0.66: HD2 PRO 109 + H ARG 108 OK 66 78 100 84 1.6-3.0 4.8=54, 2.3/1247=41, 3940/1251=31, 8.0/487=12 Violated in 0 structures by 0.00 A. Peak 502 from n15no.peaks (3.20, 8.02, 116.42 ppm; 4.85 A): 0 out of 0 assignments used, quality = 0.00: Peak 503 from n15no.peaks (3.95, 6.90, 112.33 ppm; 5.36 A increased from 4.76 A): 1 out of 6 assignments used, quality = 0.94: QA GLY 106 + HE22 GLN 107 OK 94 100 95 99 2.8-5.3 506/1.7=77, ~1232=65, 5.2/512=47, 7.3/488=35...(9) QA GLY 127 - HE22 GLN 107 far 11 87 13 - 4.0-19.1 HA GLN 105 - HE22 GLN 107 far 0 73 0 - 5.6-7.4 HA ALA 115 - HE22 GLN 107 far 0 95 0 - 6.2-7.9 QA GLY 121 - HE22 GLN 107 far 0 65 0 - 6.2-8.3 HA ALA 116 - HE22 GLN 107 far 0 71 0 - 9.3-10.8 Violated in 0 structures by 0.00 A. Peak 504 from n15no.peaks (4.33, 6.90, 112.33 ppm; 5.36 A increased from 5.04 A): 1 out of 4 assignments used, quality = 0.99: HA GLN 107 + HE22 GLN 107 OK 99 99 100 100 3.2-5.2 5.3=100 HA LEU 122 - HE22 GLN 107 far 0 76 0 - 5.6-8.7 HA ARG 108 - HE22 GLN 107 far 0 87 0 - 6.3-8.7 HA ARG 123 - HE22 GLN 107 far 0 99 0 - 8.7-12.4 Violated in 0 structures by 0.00 A. Peak 505 from n15no.peaks (3.21, 7.49, 112.33 ppm; 5.26 A): 0 out of 1 assignment used, quality = 0.00: QD ARG 124 + HE21 GLN 107 far 0 97 0 - 9.1-16.2 Violated in 20 structures by 8.65 A. Peak 506 from n15no.peaks (3.96, 7.49, 112.33 ppm; 5.50 A increased from 4.66 A): 1 out of 6 assignments used, quality = 0.99: QA GLY 106 + HE21 GLN 107 OK 99 100 100 100 2.9-5.4 503/1.7=83, ~1232=68, 4.4/508=65, 7.3/489=38...(10) HA ALA 115 - HE21 GLN 107 far 12 83 15 - 5.1-7.9 QA GLY 127 - HE21 GLN 107 far 5 97 5 - 5.4-20.0 HA GLN 105 - HE21 GLN 107 far 4 89 5 - 4.4-7.0 QA GLY 121 - HE21 GLN 107 far 0 83 0 - 6.2-8.1 HA PRO 112 - HE21 GLN 107 far 0 76 0 - 9.9-13.1 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 3 assignments used, quality = 0.89: HA LEU 118 + HE21 GLN 107 OK 73 99 75 99 4.0-6.2 887/3915=84, 3.0/1239=80, 3.9/3920=39, 3578/3584=13 HA ARG 103 + HE21 GLN 107 OK 57 100 65 88 3.6-6.2 5.3/489=59, 6.5/1238=46, 4.5/1240=28, ~1243=25 HA2 GLY 57 - HE21 GLN 407 far 0 76 0 - 9.6-12.2 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 = 0.95: HA GLN 107 + HE21 GLN 107 OK 95 99 100 95 2.9-4.8 5.3=74, ~1232=49, 4.4/506=43, ~3624=20...(8) HA ARG 108 - HE21 GLN 107 far 0 87 0 - 5.6-7.8 HA LEU 122 - HE21 GLN 107 far 0 76 0 - 5.8-10.0 HA ARG 123 - HE21 GLN 107 far 0 99 0 - 9.4-13.4 Violated in 1 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 3.7-4.6 3.6/528=74, 3.5/1235=70, 4.6/490=63, 1216/6.2=49...(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 HE22 GLN 59 - HE21 GLN 407 far 0 96 0 - 9.5-12.6 QD PHE 92 - HE21 GLN 107 far 0 90 0 - 9.9-12.3 Violated in 0 structures by 0.00 A. Peak 512 from n15no.peaks (8.56, 6.90, 112.33 ppm; 5.50 A increased from 4.91 A): 1 out of 1 assignment used, quality = 0.73: H GLN 105 + HE22 GLN 107 OK 73 92 83 97 4.7-5.7 3.6/488=80, 5.2/503=50, 4.4/1243=32, 3.5/3579=30...(6) Violated in 12 structures by 0.05 A. Peak 513 from n15no.peaks (4.14, 8.58, 118.94 ppm; 4.06 A increased from 3.82 A): 1 out of 3 assignments used, quality = 0.98: HA ALA 102 + H GLN 105 OK 98 98 100 100 3.4-4.1 1594=82, 1587/1216=70, 2.1/1218=49, 3.6/495=49...(12) HA PRO 98 - H GLN 105 far 0 83 0 - 6.8-7.7 HA GLU 99 - H GLN 105 far 0 97 0 - 8.9-9.5 Violated in 1 structures by 0.00 A. Peak 514 from n15no.peaks (3.98, 8.58, 118.94 ppm; 3.30 A): 1 out of 5 assignments used, quality = 1.00: HA GLN 105 + H GLN 105 OK 100 100 100 100 2.7-2.9 3.0=100 QA GLY 106 - H GLN 105 far 0 65 0 - 4.3-4.7 QA GLY 127 - H GLN 105 far 0 97 0 - 7.6-20.9 HA PRO 112 - H GLN 105 far 0 100 0 - 9.2-10.9 QA GLY 121 - H GLN 105 far 0 100 0 - 9.5-11.5 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 3 assignments used, quality = 1.00: HA VAL 104 + H GLN 105 OK 100 100 100 100 3.5-3.6 3.6=100 HA3 GLY 94 - H GLN 105 far 0 95 0 - 6.4-9.1 HA2 GLY 110 - H GLN 105 far 0 87 0 - 8.1-11.6 Violated in 0 structures by 0.00 A. Peak 516 from n15no.peaks (3.58, 8.58, 118.94 ppm; 4.58 A increased from 4.31 A): 1 out of 2 assignments used, quality = 0.84: HA GLN 101 + H GLN 105 OK 84 85 100 99 3.7-4.5 738/637=73, 3501/1219=67, 3598/3577=45, 5.4/513=43...(7) HD3 PRO 109 - H GLN 105 far 13 85 15 - 4.3-6.2 Violated in 0 structures by 0.00 A. Peak 517 from n15no.peaks (3.99, 7.26, 110.68 ppm; 4.94 A): 1 out of 5 assignments used, quality = 0.82: HA GLN 105 + HE21 GLN 105 OK 82 83 100 100 2.1-4.9 460/2.3=82, 5.4=75, ~1215=52, ~3605=51...(7) HA ILE 100 - HE21 GLN 105 far 0 89 0 - 7.5-9.5 HA PRO 112 - HE21 GLN 105 far 0 93 0 - 8.2-11.1 HA GLN 91 - HE21 GLN 105 far 0 73 0 - 8.9-11.6 HA PHE 92 - HE21 GLN 105 far 0 100 0 - 9.0-11.1 Violated in 1 structures by 0.00 A. Peak 518 from n15no.peaks (3.70, 7.26, 110.68 ppm; 5.43 A): 0 out of 0 assignments used, quality = 0.00: Peak 519 from n15no.peaks (3.14, 7.26, 110.68 ppm; 5.50 A): 0 out of 1 assignment used, quality = 0.00: HD3 ARG 108 + HE21 GLN 105 far 2 99 3 - 5.5-11.7 Violated in 19 structures by 3.88 A. Peak 520 from n15no.peaks (3.99, 6.70, 110.68 ppm; 5.50 A): 1 out of 6 assignments used, quality = 0.95: HA GLN 105 + HE22 GLN 105 OK 95 95 100 100 3.1-5.1 5.4=100 HA GLN 91 - HE22 GLN 105 far 0 89 0 - 7.3-10.7 HA PHE 92 - HE22 GLN 105 far 0 99 0 - 7.4-9.7 HA ILE 100 - HE22 GLN 105 far 0 73 0 - 7.7-9.7 HA PRO 112 - HE22 GLN 105 far 0 99 0 - 7.9-10.0 HB3 SER 111 - HE22 GLN 105 far 0 99 0 - 9.8-12.0 Violated in 0 structures by 0.00 A. Peak 521 from n15no.peaks (3.74, 6.70, 110.68 ppm; 5.50 A): 2 out of 2 assignments used, quality = 0.85: HA LEU 93 + HE22 GLN 105 OK 82 97 90 93 3.4-5.6 881/1231=73, 3.9/1230=72, 5.3/3306=8 HA2 GLY 94 + HE22 GLN 105 OK 20 92 30 74 4.1-7.2 6.2/1230=46, 6.2/1231=44, 1.8/3306=13 Violated in 0 structures by 0.00 A. Peak 522 from n15no.peaks (4.14, 8.07, 106.66 ppm; 5.50 A increased from 5.10 A): 1 out of 3 assignments used, quality = 0.95: HA ALA 102 + H GLY 106 OK 95 98 98 100 4.4-5.6 1587/4.0=84, 513/4.6=71, 1588/4.7=56, 1586/5.6=51...(7) HA PRO 98 - H GLY 106 far 0 83 0 - 8.7-9.7 HA GLU 99 - H GLY 106 far 0 97 0 - 9.9-10.6 Violated in 2 structures by 0.01 A. Peak 523 from n15no.peaks (3.97, 8.07, 106.66 ppm; 3.80 A): 2 out of 4 assignments used, quality = 1.00: HA GLN 105 + H GLY 106 OK 100 100 100 100 3.4-3.5 3.6=100 QA GLY 106 + H GLY 106 OK 83 83 100 100 2.2-2.2 2.5=100 QA GLY 127 - H GLY 106 far 0 100 0 - 6.4-21.0 QA GLY 121 - H GLY 106 far 0 100 0 - 9.5-11.9 Violated in 0 structures by 0.00 A. Peak 524 from n15no.peaks (3.82, 8.07, 106.66 ppm; 5.39 A): 1 out of 4 assignments used, quality = 0.83: HA VAL 104 + H GLY 106 OK 83 85 100 98 3.7-4.3 528/490=76, 6.8=49, 6.1/4108=44, 3588/6.9=31...(7) QA GLY 128 - H GLY 106 far 2 78 3 - 4.9-23.2 HA3 GLY 94 - H GLY 106 far 0 63 0 - 8.9-11.8 HA2 GLY 110 - H GLY 106 far 0 100 0 - 9.4-11.7 Violated in 0 structures by 0.00 A. Peak 525 from n15no.peaks (4.34, 7.46, 118.05 ppm; 3.43 A): 1 out of 2 assignments used, quality = 0.95: HA GLN 107 + H GLN 107 OK 95 95 100 100 2.8-2.9 3.0=100 HA ARG 108 - H GLN 107 far 0 71 0 - 4.2-4.8 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 - 6.9-8.1 Violated in 20 structures by 3.54 A. Peak 527 from n15no.peaks (3.97, 7.46, 118.05 ppm; 3.42 A): 1 out of 5 assignments used, quality = 0.83: QA GLY 106 + H GLN 107 OK 83 83 100 100 2.7-2.9 2.6=100 HA GLN 105 - H GLN 107 far 5 100 5 - 3.5-4.4 QA GLY 127 - H GLN 107 far 0 100 0 - 6.8-21.8 QA GLY 121 - H GLN 107 far 0 100 0 - 8.9-11.2 HB3 SER 111 - H GLN 107 far 0 78 0 - 9.6-11.8 Violated in 0 structures by 0.00 A. Peak 528 from n15no.peaks (3.82, 7.46, 118.05 ppm; 4.15 A): 1 out of 4 assignments used, quality = 0.82: HA VAL 104 + H GLN 107 OK 82 85 100 96 3.1-4.0 2.3/1235=62, 3.6/509=41, 524/490=35, 3588/1232=34...(9) QA GLY 128 - H GLN 107 far 0 78 0 - 5.0-22.5 HA2 GLY 110 - H GLN 107 far 0 100 0 - 8.4-9.8 HA3 GLY 94 - H GLN 107 far 0 63 0 - 9.3-13.0 Violated in 0 structures by 0.00 A. Peak 529 from n15no.peaks (3.61, 7.46, 118.05 ppm; 4.84 A increased from 4.30 A): 1 out of 1 assignment used, quality = 0.93: HD3 PRO 109 + H GLN 107 OK 93 97 100 96 3.3-4.9 4.8/491=61, 3616/3.3=59, 3708=34, 1.8/3707=30...(7) Violated in 1 structures by 0.00 A. Peak 530 from n15no.peaks (3.23, 7.46, 118.05 ppm; 5.32 A): 0 out of 1 assignment used, quality = 0.00: QD ARG 103 + H GLN 107 far 7 87 8 - 4.1-7.3 Violated in 17 structures by 1.26 A. Peak 531 from n15no.peaks (7.91, 7.83, 119.62 ppm; 2.86 A): 1 out of 2 assignments used, quality = 0.89: H VAL 119 + H LEU 118 OK 89 100 100 89 2.4-2.9 1310/4.0=26, 4.6=24, 3969/8239=22, 1311/4.0=20...(14) H VAL 119 - H ARG 123 far 0 46 0 - 5.7-6.6 Violated in 1 structures by 0.00 A. Peak 532 from n15no.peaks (8.39, 7.90, 119.43 ppm; 3.33 A): 1 out of 2 assignments used, quality = 1.00: H ASP 120 + H VAL 119 OK 100 100 100 100 2.4-2.8 599=100, 805/3967=43, 4.1/1312=39, 806/3979=38...(13) H ALA 55 - H VAL 419 far 0 98 0 - 8.1-9.4 Violated in 0 structures by 0.00 A. Peak 533 from n15no.peaks (8.51, 7.76, 120.22 ppm; 3.14 A): 1 out of 4 assignments used, quality = 0.98: H ALA 116 + H ALA 117 OK 98 100 100 98 2.8-3.1 631=85, 2.9/1294=51, 982/1295=26, 1693/1695=26...(12) H GLN 59 - H ALA 417 far 0 85 0 - 5.1-7.2 H GLN 59 - H ALA 117 far 0 85 0 - 9.0-11.8 H GLN 101 - H ALA 117 far 0 96 0 - 9.8-11.3 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 = 0.91: H GLU 114 + H ALA 115 OK 91 100 100 91 2.1-2.9 3.4/3859=32, 535/564=26, 4.7=25, 3869/3870=23...(13) H LEU 118 - H ALA 115 far 0 100 0 - 4.8-5.1 Violated in 0 structures by 0.00 A. Peak 535 from n15no.peaks (8.92, 7.83, 120.84 ppm; 3.31 A): 1 out of 2 assignments used, quality = 0.99: H GLU 113 + H GLU 114 OK 99 99 100 100 1.9-3.0 536=86, 564/534=38, 1268/4.2=35, 3827/1280=32...(19) H GLY 110 - H GLU 114 far 0 100 0 - 6.3-7.1 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 1.9-3.0 535=99, 534/564=43, 4.2/1268=40, 1280/3827=37...(20) H LEU 118 - H GLU 113 far 0 100 0 - 7.3-8.5 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 = 0.98: H GLY 110 + H SER 111 OK 98 100 100 98 2.2-2.7 538=81, 4.0/1261=32, 3.6/553=31, 4.0/3702=23...(16) H GLU 113 - H SER 111 far 0 99 0 - 4.2-6.2 Violated in 0 structures by 0.00 A. Peak 538 from n15no.peaks (7.45, 8.92, 107.40 ppm; 3.51 A): 1 out of 2 assignments used, quality = 0.99: H SER 111 + H GLY 110 OK 99 99 100 100 2.2-2.7 537=99, 1261/4.0=37, 553/3.6=35, 3702/4.0=26...(16) H GLN 107 - H GLY 110 far 0 92 0 - 6.2-7.5 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 - 6.3-7.1 H LEU 118 + H GLY 110 far 0 98 0 - 8.0-9.1 Violated in 20 structures by 1.43 A. Peak 540 from n15no.peaks (7.93, 8.92, 107.40 ppm; 5.50 A increased from 5.16 A): 0 out of 2 assignments used, quality = 0.00: H ALA 115 + H GLY 110 far 17 95 18 - 5.1-6.3 H GLN 91 + H GLY 110 far 0 90 0 - 7.3-9.8 Violated in 16 structures by 0.26 A. Peak 541 from n15no.peaks (7.83, 7.45, 111.47 ppm; 5.00 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 4.2-5.0 563=100, 534/542=73, 3869/1259=69, 3864/3863=65...(12) H LEU 118 - H SER 111 far 0 100 0 - 7.5-8.5 Violated in 0 structures by 0.00 A. Peak 542 from n15no.peaks (7.94, 7.45, 111.47 ppm; 4.70 A increased from 4.17 A): 1 out of 3 assignments used, quality = 1.00: H ALA 115 + H SER 111 OK 100 100 100 100 3.2-4.5 566=98, 1284/1263=71, 534/563=62, 1283/1261=58...(12) H GLN 91 - H SER 111 far 0 73 0 - 6.2-8.4 H VAL 104 - H SER 111 far 0 73 0 - 9.1-11.1 Violated in 0 structures by 0.00 A. Peak 543 from n15no.peaks (7.94, 8.93, 117.42 ppm; 4.47 A): 1 out of 2 assignments used, quality = 1.00: H ALA 115 + H GLU 113 OK 100 100 100 100 2.8-4.1 564=100, 534/535=83, 2.9/1270=59, 567/2.9=57...(15) H GLN 91 - H GLU 113 far 0 73 0 - 6.5-8.5 Violated in 0 structures by 0.00 A. Peak 544 from n15no.peaks (8.51, 8.93, 117.42 ppm; 5.19 A increased from 4.88 A): 1 out of 5 assignments used, quality = 0.97: H ALA 116 + H GLU 113 OK 97 100 98 100 3.9-5.2 634=95, 565/564=82, 982/1270=71, 2.9/1271=67...(12) H LEU 89 - H GLU 113 far 15 100 15 - 5.1-7.2 H GLN 59 - H GLU 413 far 0 85 0 - 5.9-9.3 H LEU 68 - H GLU 413 far 0 100 0 - 8.5-10.8 H GLN 59 - H GLU 113 far 0 85 0 - 9.7-12.7 Violated in 0 structures by 0.00 A. Peak 545 from n15no.peaks (5.02, 8.93, 117.42 ppm; 4.84 A increased from 4.55 A): 1 out of 1 assignment used, quality = 0.95: HA SER 111 + H GLU 113 OK 95 100 95 100 3.7-5.0 3.0/550=77, 3732/549=74, 572/535=52, 3.8/3816=51...(10) Violated in 3 structures by 0.01 A. Peak 547 from n15no.peaks (3.80, 8.93, 117.42 ppm; 3.30 A): 1 out of 7 assignments used, quality = 1.00: HA GLU 113 + H GLU 113 OK 100 100 100 100 2.7-2.9 2.9=100 HD3 PRO 112 - H GLU 113 far 0 100 0 - 3.8-4.0 HA2 GLY 110 - H GLU 113 far 0 87 0 - 7.5-9.0 HA LEU 62 - H GLU 413 far 0 83 0 - 7.9-9.1 HA LEU 62 - H GLU 113 far 0 83 0 - 7.9-9.7 HD3 PRO 58 - H GLU 413 far 0 93 0 - 8.0-9.4 HA ARG 66 - H GLU 413 far 0 100 0 - 8.9-11.5 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 6 assignments used, quality = 1.00: HA PRO 112 + H GLU 113 OK 100 100 100 100 3.1-3.6 3.5=100 HB3 SER 111 - H GLU 113 far 7 92 8 - 3.3-5.2 HA GLN 59 - H GLU 413 far 0 76 0 - 4.4-9.0 HA PHE 92 - H GLU 113 far 0 93 0 - 7.1-8.2 HA GLN 59 - H GLU 113 far 0 76 0 - 7.8-11.7 HA GLN 91 - H GLU 113 far 0 98 0 - 9.1-10.5 Violated in 0 structures by 0.00 A. Peak 549 from n15no.peaks (4.13, 8.93, 117.42 ppm; 3.77 A): 1 out of 6 assignments used, quality = 0.97: HD2 PRO 112 + H GLU 113 OK 97 99 100 98 2.6-3.1 2.3/3812=43, 3815=42, 1.8/3816=38, 3763/550=37...(13) HA ALA 63 - H GLU 413 far 4 71 5 - 3.8-6.3 HA GLN 64 - H GLU 413 far 0 99 0 - 4.4-6.8 HA PHE 50 - H GLU 413 far 0 92 0 - 8.3-10.9 HA TYR 52 - H GLU 413 far 0 71 0 - 8.3-9.9 HA ALA 63 - H GLU 113 far 0 71 0 - 9.6-12.4 Violated in 0 structures by 0.00 A. Peak 550 from n15no.peaks (4.31, 8.93, 117.42 ppm; 4.19 A increased from 3.95 A): 1 out of 3 assignments used, quality = 0.97: HB2 SER 111 + H GLU 113 OK 97 100 98 99 2.4-4.3 3736=83, 3763/549=51, 3.0/545=50, 1.8/3725=37...(9) HA ALA 61 - H GLU 413 far 0 100 0 - 6.4-8.2 HB THR 56 - H GLU 413 far 0 81 0 - 6.7-10.7 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 2.7-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 553 from n15no.peaks (4.47, 7.45, 111.47 ppm; 4.35 A increased from 3.87 A): 1 out of 2 assignments used, quality = 0.89: HA PRO 109 + H SER 111 OK 89 97 93 100 3.8-4.5 2.3/1261=81, 3.6/537=72, 2.3/3702=58, 3.8/1262=51...(11) HA ALA 95 - H SER 111 far 0 73 0 - 9.6-12.2 Violated in 2 structures by 0.02 A. Peak 554 from n15no.peaks (4.31, 7.45, 111.47 ppm; 3.93 A increased from 3.70 A): 1 out of 3 assignments used, quality = 1.00: HB2 SER 111 + H SER 111 OK 100 100 100 100 3.5-4.0 3.8=100 HA ARG 108 - H SER 111 far 0 100 0 - 6.1-6.7 HA GLN 107 - H SER 111 far 0 90 0 - 9.4-10.1 Violated in 3 structures by 0.01 A. Peak 555 from n15no.peaks (4.08, 7.45, 111.47 ppm; 4.10 A): 0 out of 3 assignments used, quality = 0.00: HA GLU 114 + H SER 111 far 0 100 0 - 5.7-6.6 HA ALA 63 + H SER 411 far 0 85 0 - 8.0-10.6 HA GLU 85 + H SER 111 far 0 98 0 - 8.5-11.3 Violated in 20 structures by 2.04 A. Peak 557 from n15no.peaks (3.99, 7.45, 111.47 ppm; 3.86 A): 1 out of 5 assignments used, quality = 1.00: HB3 SER 111 + H SER 111 OK 100 100 100 100 2.4-3.2 3.8=100 HA PRO 112 - H SER 111 far 0 93 0 - 4.7-5.3 HA GLN 105 - H SER 111 far 0 83 0 - 6.1-8.6 HA GLN 91 - H SER 111 far 0 73 0 - 7.2-10.1 HA PHE 92 - H SER 111 far 0 100 0 - 7.3-9.4 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 6 assignments used, quality = 1.00: HA2 GLY 110 + H SER 111 OK 100 100 100 100 3.1-3.5 3.5=100 HD3 PRO 112 - H SER 111 far 0 97 0 - 4.4-5.0 HA GLU 113 - H SER 111 far 0 87 0 - 7.1-7.9 HA3 GLY 94 - H SER 111 far 0 63 0 - 7.6-10.7 HA VAL 104 - H SER 111 far 0 85 0 - 7.9-9.1 HD3 PRO 58 - H SER 411 far 0 100 0 - 9.2-12.0 Violated in 0 structures by 0.00 A. Peak 559 from n15no.peaks (5.00, 8.92, 107.40 ppm; 5.49 A increased from 5.17 A): 1 out of 1 assignment used, quality = 0.90: HA SER 111 + H GLY 110 OK 90 90 100 100 4.7-5.2 3.0/537=98, 6.4=63, ~3722=48, 3732/7.8=31...(7) 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: HA3 GLY 110 + H GLY 110 OK 90 90 100 100 2.3-2.4 2.9=100 HA ARG 108 - H GLY 110 far 0 85 0 - 3.8-4.4 HB2 SER 111 - H GLY 110 far 0 95 0 - 5.8-6.4 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 5 assignments used, quality = 1.00: HA2 GLY 110 + H GLY 110 OK 100 100 100 100 2.8-2.9 2.9=100 HD3 PRO 112 - H GLY 110 far 0 97 0 - 6.5-7.3 HA VAL 104 - H GLY 110 far 0 85 0 - 6.6-8.2 HA3 GLY 94 - H GLY 110 far 0 63 0 - 7.7-11.1 HA GLU 113 - H GLY 110 far 0 87 0 - 9.0-10.2 Violated in 0 structures by 0.00 A. Peak 563 from n15no.peaks (7.46, 7.83, 120.84 ppm; 4.90 A increased from 3.92 A): 1 out of 1 assignment used, quality = 0.97: H SER 111 + H GLU 114 OK 97 100 98 100 4.2-5.0 541=94, 542/534=70, 1259/3869=65, 3863/3864=62...(12) Violated in 1 structures by 0.00 A. Peak 564 from n15no.peaks (8.93, 7.95, 121.30 ppm; 4.15 A): 1 out of 2 assignments used, quality = 1.00: H GLU 113 + H ALA 115 OK 100 100 100 100 2.8-4.1 543=80, 535/534=74, 1270/2.9=51, 3.5/3804=50...(15) H GLY 110 - H ALA 115 far 0 97 0 - 5.1-6.3 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 4 assignments used, quality = 0.99: H ALA 116 + H ALA 115 OK 99 100 100 99 2.5-3.0 630=87, 982/2.9=50, 2.9/1285=31, 544/564=19...(15) H GLN 59 - H ALA 415 far 0 85 0 - 5.9-8.8 H LEU 89 - H ALA 115 far 0 100 0 - 7.4-9.6 H GLN 59 - H ALA 115 far 0 85 0 - 10.0-12.8 Violated in 0 structures by 0.00 A. Peak 566 from n15no.peaks (7.46, 7.95, 121.30 ppm; 4.73 A increased from 3.98 A): 1 out of 2 assignments used, quality = 1.00: H SER 111 + H ALA 115 OK 100 100 100 100 3.2-4.5 542=100, 1263/1284=72, 563/534=63, 1261/1283=59...(12) H GLN 107 - H ALA 115 far 0 99 0 - 8.8-9.8 Violated in 0 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 7 assignments used, quality = 1.00: HA GLU 113 + H ALA 115 OK 100 100 100 100 3.7-4.7 3.6/534=87, 2.9/564=78, 3842/1285=62, 5.5/3859=50...(15) HD3 PRO 112 - H ALA 115 far 0 100 0 - 5.4-6.2 HA2 GLY 110 - H ALA 115 far 0 87 0 - 6.7-7.8 HD3 PRO 58 - H ALA 415 far 0 93 0 - 6.7-7.7 HA VAL 104 - H ALA 115 far 0 100 0 - 7.0-8.1 HA3 GLY 94 - H ALA 115 far 0 95 0 - 8.5-10.7 HA LEU 62 - H ALA 115 far 0 83 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 568 from n15no.peaks (4.09, 7.95, 121.30 ppm; 3.57 A): 1 out of 5 assignments used, quality = 1.00: HA GLU 114 + H ALA 115 OK 100 100 100 100 3.4-3.5 3.6=100 HA ALA 63 - H ALA 415 far 0 96 0 - 7.1-9.1 HD2 PRO 58 - H ALA 415 far 0 100 0 - 8.5-9.4 HA LEU 96 - H ALA 115 far 0 76 0 - 9.1-10.8 HA TYR 52 - H ALA 415 far 0 96 0 - 9.4-10.3 Violated in 0 structures by 0.00 A. Peak 569 from n15no.peaks (3.95, 7.95, 121.30 ppm; 3.19 A): 1 out of 8 assignments used, quality = 0.95: HA ALA 115 + H ALA 115 OK 95 95 100 100 2.8-2.9 3.0=100 HA ALA 116 - H ALA 115 far 0 71 0 - 5.1-5.5 HA GLN 59 - H ALA 415 far 0 99 0 - 5.5-9.7 HA LEU 89 - H ALA 115 far 0 93 0 - 5.8-7.2 HA GLN 105 - H ALA 115 far 0 73 0 - 8.1-9.5 HA GLN 59 - H ALA 115 far 0 99 0 - 8.6-12.4 HA GLN 91 - H ALA 115 far 0 83 0 - 9.5-11.2 QA GLY 121 - H ALA 115 far 0 65 0 - 9.8-11.5 Violated in 0 structures by 0.00 A. Peak 570 from n15no.peaks (4.10, 7.83, 120.84 ppm; 3.23 A): 1 out of 6 assignments used, quality = 0.97: HA GLU 114 + H GLU 114 OK 97 97 100 100 2.7-2.9 3.0=100 HA GLN 64 - H GLU 414 far 0 76 0 - 6.2-9.1 HA ALA 63 - H GLU 414 far 0 100 0 - 6.5-9.1 HA GLU 85 - H GLU 114 far 0 73 0 - 8.9-10.8 HA TYR 52 - H GLU 414 far 0 100 0 - 9.3-10.7 HD2 PRO 58 - H GLU 414 far 0 99 0 - 9.9-10.9 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 6 assignments used, quality = 1.00: HA GLU 113 + H GLU 114 OK 100 100 100 100 3.5-3.6 3.6=100 HD3 PRO 112 - H GLU 114 far 0 96 0 - 5.1-5.9 HA2 GLY 110 - H GLU 114 far 0 71 0 - 6.5-7.9 HD3 PRO 58 - H GLU 414 far 0 81 0 - 8.4-9.3 HA VAL 104 - H GLU 114 far 0 100 0 - 9.0-10.3 HA LEU 62 - H GLU 414 far 0 95 0 - 9.8-11.7 Violated in 0 structures by 0.00 A. Peak 572 from n15no.peaks (5.02, 7.83, 120.84 ppm; 5.46 A increased from 5.14 A): 1 out of 1 assignment used, quality = 1.00: HA SER 111 + H GLU 114 OK 100 100 100 100 4.6-5.4 3.0/563=79, 545/535=75, 4.8/3803=53, 6.0/3807=42...(11) Violated in 0 structures by 0.00 A. Peak 573 from n15no.peaks (4.47, 7.95, 121.30 ppm; 4.43 A): 0 out of 1 assignment used, quality = 0.00: HA PRO 109 + H ALA 115 far 0 100 0 - 4.9-6.4 Violated in 20 structures by 1.19 A. Peak 574 from n15no.peaks (7.84, 7.76, 120.22 ppm; 2.99 A increased from 2.52 A): 1 out of 2 assignments used, quality = 0.90: H LEU 118 + H ALA 117 OK 90 100 100 90 2.7-3.0 1694/1695=54, 4.6=28, 3912/1293=25, 3916/1297=21...(12) H GLU 114 - H ALA 117 far 0 98 0 - 4.7-5.4 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): 2 out of 6 assignments used, quality = 0.90: HD3 PRO 58 + H ALA 417 OK 74 99 90 83 4.2-5.2 1623/3.6=61, 2164/631=34, 1758/8.1=24, 7.1/1292=9 HA GLU 113 + H ALA 117 OK 62 71 95 92 3.8-4.9 3842/1294=59, 5.4/577=52, 3824/533=30, 7.5/1295=28 HA GLU 54 - H ALA 417 far 0 99 0 - 6.4-9.3 HA VAL 104 - H ALA 117 far 0 68 0 - 7.2-8.6 HD3 PRO 112 - H ALA 117 far 0 89 0 - 8.5-9.8 HD2 PRO 97 - H ALA 417 far 0 100 0 - 9.5-10.6 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 3.5-3.6 3.6=100 HA ALA 115 - H ALA 117 far 0 73 0 - 3.9-4.8 HA LEU 89 - H ALA 117 far 0 76 0 - 9.5-10.6 Violated in 0 structures by 0.00 A. Peak 577 from n15no.peaks (4.11, 7.76, 120.22 ppm; 4.16 A increased from 3.70 A): 1 out of 6 assignments used, quality = 0.65: HA GLU 114 + H ALA 117 OK 65 73 95 93 3.6-4.2 2062/1296=73, 4.9/1295=35, 3882/1297=28, 6.9/533=22...(6) HD2 PRO 58 - H ALA 417 far 0 83 0 - 5.5-6.8 HA TYR 52 - H ALA 417 far 0 97 0 - 6.5-7.6 HD2 PRO 112 - H ALA 117 far 0 78 0 - 8.1-9.1 HA ALA 63 - H ALA 417 far 0 97 0 - 8.8-10.7 HA GLN 64 - H ALA 417 far 0 98 0 - 10.0-12.0 Violated in 1 structures by 0.00 A. Peak 578 from n15no.peaks (4.23, 7.76, 120.22 ppm; 3.14 A): 1 out of 5 assignments used, quality = 0.96: HA ALA 117 + H ALA 117 OK 96 96 100 100 2.7-2.8 3.0=100 HA2 GLY 57 - H ALA 417 poor 8 81 45 21 2.6-4.1 3.7/575=11, 1624/1659=9, 136/1292=2 HA THR 56 - H ALA 417 far 0 73 0 - 3.4-4.9 HA GLU 60 - H ALA 417 far 0 99 0 - 4.6-5.9 HA GLU 53 - H ALA 417 far 0 100 0 - 8.3-10.0 Violated in 0 structures by 0.00 A. Peak 579 from n15no.peaks (8.44, 7.88, 121.03 ppm; 4.51 A increased from 4.24 A): 1 out of 1 assignment used, quality = 0.84: H ARG 44 + H ALA 42 OK 84 87 100 97 4.1-4.5 160/3.6=67, 121/4.6=55, 716/5.8=41, 6.0/700=40...(6) Violated in 0 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 2.7-2.8 2.9=100 HA2 GLY 39 - H ALA 42 far 0 97 0 - 3.9-5.1 HA ALA 43 - H ALA 42 far 0 100 0 - 5.2-5.4 HA LEU 68 - H ALA 42 far 0 92 0 - 9.6-10.9 Violated in 0 structures by 0.00 A. Peak 582 from n15no.peaks (7.06, 7.90, 119.43 ppm; 4.92 A): 0 out of 1 assignment used, quality = 0.00: QE PHE 92 + H VAL 119 far 0 99 0 - 5.1-6.4 Violated in 20 structures by 1.04 A. Peak 583 from n15no.peaks (3.48, 7.90, 119.43 ppm; 3.42 A): 1 out of 1 assignment used, quality = 1.00: HA VAL 119 + H VAL 119 OK 100 100 100 100 2.7-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 584 from n15no.peaks (3.94, 7.90, 119.43 ppm; 3.82 A increased from 3.60 A): 1 out of 6 assignments used, quality = 0.77: HA ALA 116 + H VAL 119 OK 77 87 100 88 3.1-3.8 2.1/1660=46, 3883/3969=40, 3960/3967=27, 1759/3979=24...(6) HA ALA 115 - H VAL 119 far 0 99 0 - 4.0-4.9 QA GLY 127 - H VAL 119 far 0 71 0 - 7.8-15.9 HA GLN 59 - H VAL 419 far 0 95 0 - 7.9-10.3 QA GLY 106 - H VAL 119 far 0 98 0 - 9.0-11.0 HA GLN 59 - H VAL 119 far 0 95 0 - 9.1-13.3 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 5 assignments used, quality = 0.92: HA LEU 118 + H VAL 119 OK 92 92 100 100 3.4-3.6 3.6=100 HA2 GLY 57 - H VAL 419 far 0 100 0 - 3.9-5.1 HA GLU 60 - H VAL 419 far 0 90 0 - 7.7-9.3 HA ARG 103 - H VAL 119 far 0 71 0 - 8.3-9.9 HA GLU 53 - H VAL 419 far 0 68 0 - 9.1-11.3 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 10 assignments used, quality = 0.98: HA ALA 115 + H LEU 118 OK 98 99 100 99 3.4-3.8 3895=81, 3942/3921=52, 3937/3916=44, 3888/3912=42...(11) HA ALA 116 - H LEU 118 far 7 87 8 - 3.7-5.1 QA GLY 127 - H ARG 123 far 0 27 0 - 5.9-11.8 QA GLY 127 - H LEU 118 far 0 71 0 - 7.8-17.9 HA GLN 59 - H LEU 418 far 0 95 0 - 7.9-11.3 HA ALA 116 - H ARG 123 far 0 35 0 - 8.0-8.9 QA GLY 127 - H ARG 423 far 0 27 0 - 9.2-22.1 QA GLY 106 - H LEU 118 far 0 98 0 - 9.2-10.6 HA ALA 115 - H ARG 123 far 0 45 0 - 9.6-10.9 HA GLN 59 - H LEU 118 far 0 95 0 - 9.9-14.5 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 1 assignment used, quality = 0.99: HA PRO 126 + H GLY 127 OK 99 99 100 100 2.2-3.6 3.5=100 Violated in 0 structures by 0.00 A. Peak 588 from n15no.peaks (3.98, 8.49, 109.93 ppm; 4.99 A): 1 out of 3 assignments used, quality = 0.97: QA GLY 127 + H GLY 127 OK 97 97 100 100 2.2-2.5 2.5=100 QA GLY 121 - H GLY 127 far 7 100 8 - 3.0-11.4 QA GLY 106 - H GLY 127 far 0 65 0 - 6.6-21.2 Violated in 0 structures by 0.00 A. Peak 589 from n15no.peaks (8.01, 8.25, 123.25 ppm; 3.86 A): 1 out of 1 assignment used, quality = 0.81: H ARG 124 + H GLU 125 OK 81 99 90 91 1.9-4.0 590=68, 1337/1334=33, 1338/4.3=31, 6.9/1332=17...(8) Violated in 3 structures by 0.03 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 1.9-4.0 589=99, 1334/1337=43, 4.3/1338=40, 1332/6.9=24...(8) Violated in 0 structures by 0.00 A. Peak 591 from n15no.peaks (7.82, 8.00, 120.99 ppm; 4.31 A increased from 3.63 A): 1 out of 2 assignments used, quality = 0.88: H ARG 123 + H ARG 124 OK 88 96 93 100 2.1-4.6 609=86, 1300/4.0=44, 3565/5.3=39, 4043/5.3=35...(15) H LEU 118 - H ARG 124 far 0 89 0 - 9.3-12.7 Violated in 1 structures by 0.02 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 98 2.3-2.9 617=82, 597/594=29, 3.6/614=26, 1318/1324=23...(15) H VAL 104 - H LEU 122 far 0 100 0 - 6.2-8.0 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 2.1-2.6 603=75, 3985/2.9=34, 4.6/1326=27, 3989/1324=26...(15) H LEU 118 - H LEU 122 far 0 89 0 - 5.3-6.9 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 2 assignments used, quality = 1.00: H ASP 120 + H LEU 122 OK 100 100 100 100 3.6-4.3 597/592=82, 3.6/616=62, 3.0/614=62, 3614/2.5=61...(10) H ALA 55 - H LEU 422 far 0 98 0 - 8.4-10.3 Violated in 0 structures by 0.00 A. Peak 596 from n15no.peaks (8.39, 7.97, 105.36 ppm; 3.50 A): 1 out of 2 assignments used, quality = 1.00: H ASP 120 + H GLY 121 OK 100 100 100 100 2.3-3.0 597=100, 1494/1493=43, 1496/1495=43, 594/592=36...(12) H ALA 55 - H GLY 421 far 0 98 0 - 6.0-8.0 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 98 2.3-3.0 596=79, 1493/1494=37, 1495/1496=36, 592/594=30...(11) H VAL 104 - H ASP 120 far 0 100 0 - 7.4-9.0 H ALA 115 - H ASP 120 far 0 73 0 - 8.1-8.5 Violated in 0 structures by 0.00 A. Peak 599 from n15no.peaks (7.91, 8.39, 120.25 ppm; 3.22 A): 1 out of 1 assignment used, quality = 0.99: H VAL 119 + H ASP 120 OK 99 100 100 99 2.4-2.8 532=91, 3967/805=41, 1312/4.1=36, 3979/806=35...(12) 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 6 assignments used, quality = 0.99: HA GLU 54 + H ALA 55 OK 99 99 100 100 3.3-3.5 3.6=100 HD2 PRO 97 - H ALA 55 far 0 83 0 - 6.2-8.2 HD3 PRO 98 - H ALA 55 far 0 100 0 - 6.4-9.7 HD3 PRO 58 - H ALA 55 far 0 76 0 - 7.8-8.3 QA GLY 128 - H ALA 355 far 0 100 0 - 7.9-18.1 HD2 PRO 126 - H ALA 355 far 0 90 0 - 8.1-18.9 Violated in 0 structures by 0.00 A. Peak 602 from n15no.peaks (4.74, 8.40, 119.93 ppm; 4.06 A): 0 out of 2 assignments used, quality = 0.00: HA PRO 97 + H ALA 55 far 0 68 0 - 5.9-8.6 HA HIS 51 + H ALA 55 far 0 92 0 - 9.3-10.1 Violated in 20 structures by 3.24 A. Peak 603 from n15no.peaks (7.65, 7.80, 119.44 ppm; 3.34 A): 1 out of 6 assignments used, quality = 1.00: H LEU 122 + H ARG 123 OK 100 100 100 100 2.1-2.6 593=96, 2.9/3985=48, 1326/4.6=33, 1327/4.6=28...(15) HE21 GLN 59 - H LEU 418 far 0 22 0 - 4.7-7.9 H LEU 122 - H LEU 118 far 0 46 0 - 5.3-6.9 HE21 GLN 59 - H ARG 423 far 0 60 0 - 8.5-9.8 HE21 GLN 64 - H LEU 418 far 0 46 0 - 8.7-10.8 HE21 GLN 101 - H LEU 118 far 0 26 0 - 9.2-11.8 Violated in 0 structures by 0.00 A. Peak 604 from n15no.peaks (4.61, 8.25, 123.25 ppm; 3.77 A): 1 out of 1 assignment used, quality = 0.71: HA GLU 125 + H GLU 125 OK 71 71 100 100 2.3-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 605 from n15no.peaks (4.38, 8.25, 123.25 ppm; 3.71 A increased from 3.12 A): 1 out of 1 assignment used, quality = 0.97: HA ARG 124 + H GLU 125 OK 97 97 100 100 2.1-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 606 from n15no.peaks (3.80, 8.25, 123.25 ppm; 5.05 A increased from 4.75 A): 1 out of 4 assignments used, quality = 0.81: HD2 PRO 126 + H GLU 125 OK 81 81 100 100 2.2-4.8 4.8=100 HA GLU 54 - H GLU 425 far 0 57 0 - 5.6-12.7 HD2 PRO 97 - H GLU 125 far 0 89 0 - 9.3-15.8 HA GLU 54 - H GLU 125 far 0 57 0 - 9.7-18.4 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 3 assignments used, quality = 0.82: HA ARG 124 + H ARG 124 OK 68 68 100 100 2.3-2.9 3.0=100 HA ARG 123 + H ARG 124 OK 44 93 50 95 2.1-3.6 3.6=81, 3.0/591=37, 1232/5.3=20, 1235/5.8=16...(9) HA ARG 124 - H ARG 424 far 0 68 0 - 9.7-16.3 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 = 0.94: H ARG 124 + H ARG 123 OK 94 99 95 100 2.1-4.6 591=95, 4.0/1300=49, 5.3/3565=41, 5.3/3563=36...(15) H ARG 108 - H LEU 118 far 0 43 0 - 7.9-10.1 H ARG 124 - H LEU 118 far 0 45 0 - 9.3-12.7 Violated in 1 structures by 0.01 A. Peak 610 from n15no.peaks (4.57, 7.80, 119.44 ppm; 4.23 A): 1 out of 3 assignments used, quality = 0.94: HA ASP 120 + H ARG 123 OK 94 99 98 97 2.9-4.2 4031/3.4=56, 614/593=49, 4027/612=48, 4035/4044=44...(9) HA GLU 125 - H ARG 123 far 0 85 0 - 5.8-8.7 HA ASP 120 - H LEU 118 far 0 45 0 - 6.4-7.3 Violated in 0 structures by 0.00 A. Peak 611 from n15no.peaks (4.31, 7.80, 119.44 ppm; 2.98 A): 1 out of 9 assignments used, quality = 0.92: HA ARG 123 + H ARG 123 OK 92 92 100 100 2.7-2.9 3.0=100 HA LEU 122 - H ARG 123 far 0 100 0 - 3.2-3.5 HB THR 56 - H LEU 418 far 0 32 0 - 7.8-9.1 HA LEU 122 - H LEU 118 far 0 46 0 - 7.8-9.6 HA GLN 107 - H LEU 118 far 0 37 0 - 8.3-10.1 HB2 SER 111 - H LEU 118 far 0 46 0 - 8.6-10.5 HA ARG 108 - H LEU 118 far 0 46 0 - 9.3-10.9 HA ARG 123 - H LEU 118 far 0 38 0 - 9.5-11.3 HA ARG 123 - H ARG 423 far 0 92 0 - 9.8-14.9 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 3 assignments used, quality = 0.99: QD ARG 123 + H ARG 123 OK 99 99 100 100 3.8-4.5 2.5/3565=79, 1235/3.0=71, 4041=71, 2.3/1300=67...(14) QD ARG 123 - H LEU 118 far 0 45 0 - 7.3-9.5 QD ARG 123 - H ARG 423 far 0 99 0 - 7.3-10.2 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 3 assignments used, quality = 0.99: HA LEU 122 + H LEU 122 OK 99 99 100 100 2.8-2.9 2.9=100 HA ARG 123 - H LEU 122 far 0 99 0 - 4.7-5.1 HA GLN 107 - H LEU 122 far 0 98 0 - 10.0-13.1 Violated in 0 structures by 0.00 A. Peak 614 from n15no.peaks (4.56, 7.64, 120.60 ppm; 4.68 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 3.6-4.8 3.6/592=80, 3.0/594=68, 610/593=67, 3.0/1323=57...(17) HA GLU 125 - H LEU 122 far 0 68 0 - 5.6-10.4 Violated in 2 structures by 0.01 A. Peak 615 from n15no.peaks (3.96, 7.64, 120.60 ppm; 3.38 A): 1 out of 4 assignments used, quality = 0.96: QA GLY 121 + H LEU 122 OK 96 96 100 100 2.6-2.9 2.5=100 QA GLY 127 - H LEU 122 far 0 100 0 - 4.6-13.1 HA ALA 115 - H LEU 122 far 0 63 0 - 7.9-9.5 QA GLY 106 - H LEU 122 far 0 95 0 - 9.2-11.5 Violated in 0 structures by 0.00 A. Peak 616 from n15no.peaks (3.49, 7.64, 120.60 ppm; 4.20 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 3.2-4.1 3963=69, 4006/3995=64, 4002/1324=54, 1882/1326=51...(13) 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 2.3-2.9 592=100, 594/597=34, 614/3.6=30, 1324/1318=28...(15) HE21 GLN 59 - H GLY 421 far 0 60 0 - 7.4-9.7 Violated in 0 structures by 0.00 A. Peak 618 from n15no.peaks (4.55, 7.97, 105.36 ppm; 3.99 A): 1 out of 1 assignment used, quality = 0.99: HA ASP 120 + H GLY 121 OK 99 99 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 619 from n15no.peaks (4.20, 7.97, 105.36 ppm; 3.80 A): 1 out of 3 assignments used, quality = 0.88: HA LEU 118 + H GLY 121 OK 88 99 95 94 3.1-3.9 1857=65, 4.5/1320=28, 5.3/621=23, 4004/1318=22...(10) HA2 GLY 57 - H GLY 421 far 0 99 0 - 5.2-7.2 HA ARG 103 - H GLY 121 far 0 87 0 - 9.3-10.9 Violated in 1 structures by 0.01 A. Peak 620 from n15no.peaks (3.96, 7.97, 105.36 ppm; 2.90 A): 1 out of 3 assignments used, quality = 0.83: QA GLY 121 + H GLY 121 OK 83 83 100 100 2.2-2.2 2.5=100 QA GLY 127 - H GLY 121 far 0 97 0 - 4.5-13.9 HA ALA 115 - H GLY 121 far 0 83 0 - 7.7-8.8 Violated in 0 structures by 0.00 A. Peak 621 from n15no.peaks (3.49, 7.97, 105.36 ppm; 5.11 A increased from 4.54 A): 1 out of 1 assignment used, quality = 1.00: HA VAL 119 + H GLY 121 OK 100 100 100 100 4.2-5.0 3.6/597=88, 616/592=79, 3.2/1321=59, 5.3/619=56...(15) Violated in 1 structures by 0.00 A. Peak 622 from n15no.peaks (4.55, 8.39, 120.25 ppm; 3.50 A): 1 out of 1 assignment used, quality = 0.99: HA ASP 120 + H ASP 120 OK 99 99 100 100 2.7-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 623 from n15no.peaks (3.48, 8.39, 120.25 ppm; 4.06 A): 1 out of 1 assignment used, quality = 1.00: HA VAL 119 + H ASP 120 OK 100 100 100 100 3.4-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 624 from n15no.peaks (3.92, 8.39, 120.25 ppm; 5.06 A increased from 4.05 A): 1 out of 2 assignments used, quality = 0.87: HA ALA 116 + H ASP 120 OK 87 100 88 100 3.9-5.3 3959/4.1=75, 3960/805=74, 1759/806=74, 5.4/625=53...(6) HA ALA 115 - H ASP 120 far 0 89 0 - 6.6-7.2 Violated in 2 structures by 0.02 A. Peak 625 from n15no.peaks (4.26, 8.39, 120.25 ppm; 4.02 A increased from 3.57 A): 1 out of 4 assignments used, quality = 0.78: HA ALA 117 + H ASP 120 OK 78 87 100 89 3.3-3.9 3900/1496=49, 3899/4.0=37, 3905=35, 5.4/624=27...(6) HA ALA 55 - H ASP 420 far 0 83 0 - 4.5-7.0 HA THR 56 - H ASP 420 far 0 99 0 - 5.7-7.3 HA GLU 53 - H ASP 420 far 0 68 0 - 7.4-9.3 Violated in 0 structures by 0.00 A. Peak 626 from n15no.peaks (4.56, 7.90, 119.43 ppm; 5.50 A increased from 4.69 A): 1 out of 2 assignments used, quality = 1.00: HA ASP 120 + H VAL 119 OK 100 100 100 100 5.1-5.4 3.0/599=99, 1761/3979=74, 5.6/1312=67, 6.4=63...(6) HA GLU 125 - H VAL 119 far 0 68 0 - 9.9-14.2 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 5 assignments used, quality = 0.73: HE22 GLN 59 + H VAL 419 OK 73 100 75 98 4.1-6.0 856/1660=70, 3976/3979=56, 3972/3969=50, 3347/3351=44 HZ PHE 92 - H VAL 119 far 9 71 13 - 5.1-6.7 HE22 GLN 107 - H VAL 119 far 0 89 0 - 5.8-8.0 QD PHE 92 - H VAL 119 far 0 100 0 - 7.0-8.0 H LEU 96 - H VAL 119 far 0 87 0 - 8.6-9.7 Violated in 4 structures by 0.09 A. Peak 628 from n15no.peaks (6.89, 8.39, 120.25 ppm; 5.50 A increased from 5.33 A): 0 out of 3 assignments used, quality = 0.00: HE22 GLN 59 + H ASP 420 far 10 65 15 - 4.7-6.8 HZ PHE 92 + H ASP 120 far 0 100 0 - 6.5-8.2 HE22 GLN 107 + H ASP 120 far 0 95 0 - 7.5-9.8 Violated in 17 structures by 0.26 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 2.5-3.0 565=100, 2.9/982=55, 1285/2.9=35, 564/544=22...(17) H ARG 70 - H LEU 68 far 0 65 0 - 4.2-5.0 H GLY 121 - H ALA 116 far 0 90 0 - 7.8-9.3 H VAL 104 - H ALA 116 far 0 90 0 - 8.4-9.5 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 5 assignments used, quality = 1.00: H ALA 117 + H ALA 116 OK 100 100 100 100 2.8-3.1 533=100, 1294/2.9=55, 1695/1693=30, 1295/982=30...(14) H ALA 61 - H ALA 416 far 0 73 0 - 5.3-7.0 H GLY 94 - H ALA 116 far 0 97 0 - 7.5-9.0 H ALA 61 - H ALA 116 far 0 73 0 - 9.1-10.6 H GLU 90 - H LEU 68 far 0 56 0 - 9.8-11.8 Violated in 0 structures by 0.00 A. Peak 634 from n15no.peaks (8.93, 8.51, 119.75 ppm; 5.26 A increased from 4.95 A): 1 out of 3 assignments used, quality = 1.00: H GLU 113 + H ALA 116 OK 100 100 100 100 3.9-5.2 544=100, 564/565=83, 1270/982=72, 1271/2.9=68...(12) H GLY 110 - H ALA 116 far 0 99 0 - 6.9-8.5 H GLU 113 - H LEU 368 far 0 71 0 - 8.5-10.8 Violated in 0 structures by 0.00 A. Peak 635 from n15no.peaks (7.26, 6.70, 110.68 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: HE21 GLN 105 + HE22 GLN 105 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 636 from n15no.peaks (6.70, 7.26, 110.68 ppm; 2.40 A): 1 out of 3 assignments used, quality = 1.00: HE22 GLN 105 + HE21 GLN 105 OK 100 100 100 100 1.7-1.7 1.7=100 HE22 GLN 101 - HE21 GLN 105 far 5 93 5 - 2.3-6.7 HE21 GLN 91 - HE21 GLN 105 far 0 65 0 - 9.1-12.0 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 2.4-2.9 494=97, 1219/3.2=43, 495/486=29, 3577/728=29...(15) H GLY 39 - H GLU 41 far 0 85 0 - 4.9-5.5 Violated in 0 structures by 0.00 A. Peak 638 from n15no.peaks (4.22, 8.58, 109.53 ppm; 3.26 A): 1 out of 1 assignment used, quality = 0.97: HA3 GLY 39 + H GLY 39 OK 97 97 100 100 2.3-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 639 from n15no.peaks (4.07, 8.58, 109.53 ppm; 3.32 A): 1 out of 3 assignments used, quality = 0.99: HA2 GLY 39 + H GLY 39 OK 99 99 100 100 2.3-3.0 3.0=100 HA ALA 42 - H GLY 39 far 0 97 0 - 6.2-7.3 HA ALA 43 - H GLY 39 far 0 78 0 - 7.1-10.0 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 = 0.75: QD PRO 38 + H GLY 39 OK 75 81 100 93 2.6-2.7 2.0/2529=53, 5.0=38, 4.4/642=27, 1476/643=26...(9) Violated in 0 structures by 0.00 A. Peak 641 from n15no.peaks (3.70, 8.58, 109.53 ppm; 4.84 A increased from 3.87 A): 1 out of 1 assignment used, quality = 1.00: HD3 PRO 40 + H GLY 39 OK 100 100 100 100 4.6-4.8 4.8=100 Violated in 1 structures by 0.00 A. Peak 642 from n15no.peaks (2.77, 8.58, 109.53 ppm; 4.93 A): 1 out of 2 assignments used, quality = 0.85: HB2 ASP 37 + H GLY 39 OK 85 87 100 98 2.2-3.6 1.8/643=77, 4.4/640=68, 1498/4.8=46, 7.0=35 HB3 TRP 72 - H GLY 39 far 0 97 0 - 8.1-9.3 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 = 0.99: HB3 ASP 37 + H GLY 39 OK 99 100 100 99 3.3-4.8 1.8/642=84, 1476/640=73, 1483/4.8=46, 7.0=38 Violated in 0 structures by 0.00 A. Peak 644 from n15no.peaks (2.27, 8.58, 109.53 ppm; 4.29 A): 1 out of 2 assignments used, quality = 0.99: HB2 PRO 38 + H GLY 39 OK 99 99 100 100 3.8-4.0 3.9=100 HG2 PRO 40 - H GLY 39 far 0 99 0 - 6.5-6.8 Violated in 1 structures by 0.00 A. Peak 645 from n15no.peaks (2.05, 8.58, 109.53 ppm; 3.82 A): 2 out of 3 assignments used, quality = 0.99: QG PRO 38 + H GLY 39 OK 98 99 100 99 1.8-2.0 2529=80, 2.0/640=77, 1526/646=32, ~1503=26...(9) HB3 PRO 38 + H GLY 39 OK 62 63 100 99 2.8-3.0 3.9=91, 2.9/640=63, 2.2/2529=57, 1503/3.0=27...(8) HB2 GLU 41 - H GLY 39 far 0 100 0 - 7.1-8.0 Violated in 0 structures by 0.00 A. Peak 646 from n15no.peaks (1.45, 8.58, 109.53 ppm; 4.68 A): 1 out of 1 assignment used, quality = 0.96: QB ALA 42 + H GLY 39 OK 96 99 100 96 3.3-4.6 1517/3.9=58, 1510/3.0=56, 1504/3.0=55, 1526/2529=50 Violated in 0 structures by 0.00 A. Peak 647 from n15no.peaks (7.18, 8.43, 123.79 ppm; 4.73 A): 1 out of 2 assignments used, quality = 0.89: HD1 TRP 72 + H ARG 44 OK 89 100 90 99 3.2-4.9 54=87, 223/3.6=70, 52/128=53, 1842/3.0=23...(7) HZ PHE 47 - H ARG 44 far 0 100 0 - 7.8-8.6 Violated in 1 structures by 0.01 A. Peak 648 from n15no.peaks (7.19, 8.63, 113.45 ppm; 5.29 A increased from 4.98 A): 1 out of 3 assignments used, quality = 0.93: HD1 TRP 72 + HE ARG 44 OK 93 97 98 98 2.1-5.3 1832/2.9=60, ~253=50, 52/650=49, ~1836=44...(7) HZ PHE 47 - HE ARG 44 far 0 99 0 - 5.6-8.5 H LEU 86 - HE ARG 44 far 0 100 0 - 6.9-10.6 Violated in 1 structures by 0.00 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 2 assignments used, quality = 0.82: HA GLU 41 + HE ARG 44 OK 82 100 100 82 2.1-5.0 52/648=46, 6.4/653=35, 128/7.4=29, 130/7.8=27 HB2 SER 79 - HE ARG 44 far 0 89 0 - 9.9-16.3 Violated in 0 structures by 0.00 A. Peak 651 from n15no.peaks (3.18, 8.63, 113.45 ppm; 4.67 A): 1 out of 2 assignments used, quality = 1.00: HD2 ARG 44 + HE ARG 44 OK 100 100 100 100 2.3-2.9 2.9=100 QD ARG 74 - HE ARG 44 far 0 96 0 - 8.1-12.4 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 - 6.7-9.7 Violated in 0 structures by 0.00 A. Peak 653 from n15no.peaks (2.24, 8.63, 113.45 ppm; 5.50 A increased from 5.44 A): 0 out of 4 assignments used, quality = 0.00: HG2 PRO 40 - HE ARG 44 poor 19 65 68 42 3.4-7.2 6.4/650=42 HG3 GLU 85 - HE ARG 44 far 0 85 0 - 7.5-12.4 HB2 MET 83 - HE ARG 44 far 0 83 0 - 8.6-13.0 HB2 LEU 89 - HE ARG 44 far 0 68 0 - 9.5-14.0 Violated in 8 structures by 0.19 A. Peak 654 from n15no.peaks (1.55, 8.63, 113.45 ppm; 5.13 A): 0 out of 1 assignment used, quality = 0.00: Violated in 20 structures by 3.25 A. Peak 655 from n15no.peaks (-0.74, 8.63, 113.45 ppm; 5.34 A): 1 out of 1 assignment used, quality = 0.96: HG3 ARG 44 + HE ARG 44 OK 96 96 100 100 2.1-4.0 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 3.23 A. Peak 657 from n15no.peaks (0.62, 8.63, 113.45 ppm; 5.17 A): 1 out of 3 assignments used, quality = 0.83: HG2 ARG 44 + HE ARG 44 OK 83 83 100 100 2.2-3.6 4.0=100 QD2 LEU 65 - HE ARG 44 far 0 68 0 - 8.8-11.8 Violated in 0 structures by 0.00 A. Peak 658 from n15no.peaks (4.42, 7.54, 118.02 ppm; 5.25 A increased from 4.94 A): 1 out of 1 assignment used, quality = 1.00: HA PHE 47 + H ARG 46 OK 100 100 100 100 4.9-5.0 3.0/397=94, 3.0/662=78, 5.3/664=70, 6.2=60...(15) 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 2.9-2.9 2.9=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 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 661 from n15no.peaks (3.25, 7.54, 118.02 ppm; 3.87 A): 1 out of 3 assignments used, quality = 1.00: QD ARG 46 + H ARG 46 OK 100 100 100 100 1.9-2.3 2.2/664=90, 2.1/666=65, 3551/2.9=62, 1962=55...(13) HB2 PHE 47 - H ARG 46 far 0 81 0 - 5.1-5.5 HB2 PHE 50 - H ARG 46 far 0 99 0 - 8.6-10.2 Violated in 0 structures by 0.00 A. Peak 662 from n15no.peaks (3.05, 7.54, 118.02 ppm; 4.61 A): 1 out of 2 assignments used, quality = 0.88: HB3 PHE 47 + H ARG 46 OK 88 89 100 99 4.1-4.3 675/397=73, 3.0/658=53, 6.1/664=41, 1809/663=31...(11) HB2 CYS 49 - H ARG 46 far 8 60 13 - 4.6-5.3 Violated in 0 structures by 0.00 A. Peak 663 from n15no.peaks (2.74, 7.54, 118.02 ppm; 5.02 A increased from 4.72 A): 1 out of 4 assignments used, quality = 1.00: HA ARG 44 + H ARG 46 OK 100 100 100 100 4.6-4.9 3.6/126=85, 1847=76, 3.0/127=68, 1846/397=58...(17) QB PRO 40 - H ARG 46 far 0 100 0 - 8.6-9.5 HB3 TRP 72 - H ARG 46 far 0 65 0 - 9.6-10.8 HG2 GLN 64 - H ARG 46 far 0 97 0 - 9.7-13.5 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 2 assignments used, quality = 0.96: QB ARG 46 + H ARG 46 OK 96 99 100 97 2.3-2.6 3.4=57, 2.1/666=38, 2.2/661=35, 4.0/397=25...(15) HB2 LEU 65 - H ARG 46 far 0 60 0 - 8.3-9.5 Violated in 1 structures by 0.00 A. Peak 665 from n15no.peaks (1.77, 7.54, 118.02 ppm; 3.42 A): 1 out of 2 assignments used, quality = 0.96: HB2 LEU 45 + H ARG 46 OK 96 97 100 99 2.0-2.8 1.8/667=57, 1872=50, 685/126=48, 3.1/671=37...(15) QB ARG 48 - H ARG 46 far 0 89 0 - 5.2-6.0 Violated in 0 structures by 0.00 A. Peak 666 from n15no.peaks (1.63, 7.54, 118.02 ppm; 3.31 A): 2 out of 4 assignments used, quality = 0.88: QG ARG 46 + H ARG 46 OK 84 85 100 99 1.8-3.3 2.1/664=77, 2.1/661=52, 4.2=47, 4.3/397=32...(15) HG LEU 45 + H ARG 46 OK 23 95 25 98 2.1-4.8 3.0/665=50, 3.0/667=42, 2.1/671=41, 2.1/1952=39...(12) QB ALA 43 - H ARG 46 far 0 85 0 - 4.7-5.1 QG ARG 48 - H ARG 46 far 0 97 0 - 4.9-7.8 Violated in 0 structures by 0.00 A. Peak 667 from n15no.peaks (1.41, 7.54, 118.02 ppm; 3.93 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 2.2-3.9 1.8/665=87, 4.6=61, 687/126=55, 3.1/671=50...(16) Violated in 0 structures by 0.00 A. Peak 668 from n15no.peaks (0.95, 7.54, 118.02 ppm; 4.30 A): 0 out of 1 assignment used, quality = 0.00: QD2 LEU 68 + H ARG 46 far 9 95 10 - 4.0-5.7 Violated in 20 structures by 0.99 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 3.6-4.5 1952=100, 3.1/665=83, 2.1/671=81, 3.1/667=75...(17) Violated in 0 structures by 0.00 A. Peak 671 from n15no.peaks (0.76, 7.54, 118.02 ppm; 4.34 A): 1 out of 4 assignments used, quality = 0.64: QD2 LEU 45 + H ARG 46 OK 64 65 98 100 3.3-4.4 3.1/665=76, 2.1/1952=71, 3.1/667=68, 5.1=63...(19) QD1 LEU 65 - H ARG 46 far 0 100 0 - 9.3-10.4 QD1 LEU 84 - H ARG 346 far 0 89 0 - 9.5-12.5 QD1 LEU 87 - H ARG 46 far 0 89 0 - 9.8-12.3 Violated in 1 structures by 0.00 A. Peak 672 from n15no.peaks (4.00, 7.65, 118.26 ppm; 4.07 A): 1 out of 1 assignment used, quality = 0.81: HA ARG 46 + H PHE 47 OK 81 81 100 100 3.4-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 673 from n15no.peaks (3.77, 7.65, 118.26 ppm; 5.10 A): 1 out of 3 assignments used, quality = 0.96: HA LEU 45 + H PHE 47 OK 96 97 100 100 4.3-4.5 3.6/397=87, 1958/132=66, 5.2/677=60, 5.3/676=51...(9) HA ARG 66 - H PHE 47 far 0 68 0 - 8.2-10.6 HA LEU 62 - H PHE 47 far 0 99 0 - 9.7-10.9 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 2.9-3.2 4.1=72, 1.8/675=71, 2.4/131=50, 4.1/132=39...(11) HB2 PHE 50 - H PHE 47 far 0 65 0 - 6.7-8.4 Violated in 0 structures by 0.00 A. Peak 675 from n15no.peaks (3.05, 7.65, 118.26 ppm; 3.71 A): 1 out of 3 assignments used, quality = 0.88: HB3 PHE 47 + H PHE 47 OK 88 89 100 100 2.1-2.2 4.1=76, 1.8/674=75, 2.4/131=52, 4.1/132=41...(11) HB2 CYS 49 - H PHE 47 far 0 60 0 - 4.5-5.1 HD3 ARG 66 - H PHE 47 far 0 93 0 - 9.9-13.2 Violated in 0 structures by 0.00 A. Peak 676 from n15no.peaks (2.76, 7.65, 118.26 ppm; 4.37 A): 1 out of 4 assignments used, quality = 0.73: HA ARG 44 + H PHE 47 OK 73 76 100 97 3.2-3.4 745/132=48, 1846=42, 1810/674=38, 1809/4.1=32...(10) HG2 GLN 64 - H PHE 47 far 0 57 0 - 7.8-11.6 QB PRO 40 - H PHE 47 far 0 83 0 - 8.5-9.3 HB3 TRP 72 - H PHE 47 far 0 99 0 - 8.9-10.1 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 = 0.91: QB ARG 46 + H PHE 47 OK 91 93 100 98 2.8-3.1 4.0=72, 3.4/397=53, 2505/2533=26, 5.2/673=21...(12) HB2 LEU 65 - H PHE 47 far 0 99 0 - 6.0-7.1 Violated in 0 structures by 0.00 A. Peak 678 from n15no.peaks (1.62, 7.65, 118.26 ppm; 4.62 A increased from 4.11 A): 3 out of 4 assignments used, quality = 0.96: QB ALA 43 + H PHE 47 OK 86 96 98 92 4.3-4.6 4.8/676=47, 1653/397=44, 1633/2533=37, 1630/674=28...(7) QG ARG 46 + H PHE 47 OK 68 68 100 100 2.3-4.6 4.3=100 HG LEU 45 + H PHE 47 OK 22 99 25 88 4.4-6.7 758/673=46, 5.7/397=45, 6.5/677=33, 1949/7.4=23 QG ARG 48 - H PHE 47 far 7 100 8 - 4.1-6.4 Violated in 0 structures by 0.00 A. Peak 679 from n15no.peaks (1.01, 7.65, 118.26 ppm; 4.44 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 87 + H PHE 347 far 0 97 0 - 9.3-10.6 QD2 LEU 87 + H PHE 47 far 0 97 0 - 10.0-11.3 Violated in 20 structures by 4.83 A. Peak 680 from n15no.peaks (4.04, 8.11, 117.62 ppm; 3.89 A): 1 out of 4 assignments used, quality = 0.85: HA ALA 42 + H LEU 45 OK 85 90 100 94 3.5-3.9 1583/685=57, 1948/1950=48, 1578=38, 5.4/130=26...(8) HA ALA 43 - H LEU 45 far 17 100 18 - 3.9-4.2 HA LEU 68 - H LEU 45 far 0 73 0 - 7.8-8.9 HA2 GLY 39 - H LEU 45 far 0 85 0 - 8.8-10.2 Violated in 2 structures by 0.00 A. Peak 681 from n15no.peaks (3.76, 8.11, 117.62 ppm; 3.74 A): 1 out of 1 assignment used, quality = 1.00: HA LEU 45 + H LEU 45 OK 100 100 100 100 2.7-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 682 from n15no.peaks (3.24, 8.11, 117.62 ppm; 5.01 A): 1 out of 1 assignment used, quality = 0.90: QD ARG 46 + H LEU 45 OK 90 90 100 100 4.0-4.4 2.2/684=74, 661/126=68, 3551/5.8=49, 1580/6.7=27...(12) Violated in 0 structures by 0.00 A. Peak 683 from n15no.peaks (2.74, 8.11, 117.62 ppm; 4.29 A): 1 out of 3 assignments used, quality = 1.00: HA ARG 44 + H LEU 45 OK 100 100 100 100 3.5-3.5 3.6=100 QB PRO 40 - H LEU 45 far 0 100 0 - 6.6-7.7 HB3 TRP 72 - H LEU 45 far 0 65 0 - 8.1-8.9 Violated in 0 structures by 0.00 A. Peak 684 from n15no.peaks (1.92, 8.11, 117.62 ppm; 5.10 A increased from 4.08 A): 1 out of 2 assignments used, quality = 0.94: QB ARG 46 + H LEU 45 OK 94 99 95 100 4.9-5.2 664/126=94, 2.2/682=78, 6.3=53, 5.9/685=52...(12) HB2 LEU 65 - H LEU 45 far 0 60 0 - 9.2-10.0 Violated in 5 structures by 0.03 A. Peak 685 from n15no.peaks (1.77, 8.11, 117.62 ppm; 3.32 A): 1 out of 3 assignments used, quality = 0.97: HB2 LEU 45 + H LEU 45 OK 97 97 100 99 2.0-2.6 1.8/687=59, 4.0=55, 665/126=44, 3.0/686=40...(15) QB ARG 48 - H LEU 45 far 0 89 0 - 4.9-6.0 HB2 LEU 86 - H LEU 45 far 0 100 0 - 9.9-12.5 Violated in 0 structures by 0.00 A. Peak 686 from n15no.peaks (1.63, 8.11, 117.62 ppm; 4.04 A increased from 3.23 A): 1 out of 4 assignments used, quality = 0.95: HG LEU 45 + H LEU 45 OK 95 95 100 100 2.3-4.0 1949=86, 3.0/685=73, 2.1/688=66, 3.0/687=65...(13) QG ARG 46 - H LEU 45 far 4 85 5 - 4.1-5.9 QB ALA 43 - H LEU 45 far 0 85 0 - 4.2-4.4 QG ARG 48 - H LEU 45 far 0 97 0 - 4.9-7.6 Violated in 4 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 2.9-3.6 1.8/685=84, 4.0=78, 3.0/686=51, 667/126=47...(13) QB ALA 42 - H LEU 45 far 0 63 0 - 4.6-4.9 Violated in 0 structures by 0.00 A. Peak 688 from n15no.peaks (0.83, 8.11, 117.62 ppm; 4.25 A increased from 3.78 A): 1 out of 1 assignment used, quality = 0.96: QD1 LEU 45 + H LEU 45 OK 96 96 100 100 1.9-4.2 1950=94, 2.1/686=77, 3.1/685=76, 3.1/687=69...(15) Violated in 0 structures by 0.00 A. Peak 690 from n15no.peaks (0.76, 8.11, 117.62 ppm; 4.37 A increased from 3.88 A): 1 out of 3 assignments used, quality = 0.65: QD2 LEU 45 + H LEU 45 OK 65 65 100 100 1.9-4.3 4.4=100 QD1 LEU 87 - H LEU 45 far 0 89 0 - 9.6-11.4 QD1 LEU 84 - H LEU 345 far 0 89 0 - 9.9-12.6 Violated in 0 structures by 0.00 A. Peak 691 from n15no.peaks (0.37, 8.11, 117.62 ppm; 4.52 A): 0 out of 0 assignments used, quality = 0.00: Peak 692 from n15no.peaks (-0.74, 8.11, 117.62 ppm; 5.29 A increased from 4.98 A): 1 out of 1 assignment used, quality = 1.00: HG3 ARG 44 + H LEU 45 OK 100 100 100 100 3.8-5.0 4.8=100 Violated in 0 structures by 0.00 A. Peak 693 from n15no.peaks (4.89, 7.86, 120.30 ppm; 5.05 A): 0 out of 1 assignment used, quality = 0.00: HA TRP 72 + H ALA 43 far 0 99 0 - 7.1-7.9 Violated in 20 structures by 2.55 A. Peak 694 from n15no.peaks (3.24, 7.86, 120.30 ppm; 5.50 A increased from 5.39 A): 1 out of 2 assignments used, quality = 0.81: QD ARG 46 + H ALA 43 OK 81 90 93 97 4.3-5.6 1580/3.0=70, ~1584=62, 1797/3.5=50, 682/8.0=29...(6) HA LEU 73 - H ALA 43 far 0 100 0 - 10.0-11.1 Violated in 5 structures by 0.04 A. Peak 695 from n15no.peaks (2.74, 7.86, 120.30 ppm; 4.89 A increased from 4.60 A): 1 out of 3 assignments used, quality = 0.99: QB PRO 40 + H ALA 43 OK 99 100 100 99 4.3-4.7 2.2/740=87, ~1631=52, 5.1/129=47, 702/4.6=41...(8) HA ARG 44 - H ALA 43 far 0 100 0 - 5.0-5.3 HB3 TRP 72 - H ALA 43 far 0 65 0 - 5.2-6.1 Violated in 1 structures by 0.00 A. Peak 696 from n15no.peaks (2.42, 7.86, 120.30 ppm; 5.02 A): 0 out of 1 assignment used, quality = 0.00: HG3 GLN 71 + H ALA 43 far 1 57 3 - 5.1-8.9 Violated in 20 structures by 1.52 A. Peak 697 from n15no.peaks (1.61, 7.86, 120.30 ppm; 3.08 A): 1 out of 4 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 - 4.2-6.8 QG ARG 48 - H ALA 43 far 0 97 0 - 7.7-10.5 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 = 0.78: QB ALA 42 + H ALA 43 OK 78 83 100 94 2.4-2.9 3.5=72, 700/4.6=28, 4.6/1654=28, 5.0/129=18...(11) Violated in 0 structures by 0.00 A. Peak 699 from n15no.peaks (4.04, 7.86, 120.30 ppm; 3.24 A): 1 out of 4 assignments used, quality = 1.00: HA ALA 43 + H ALA 43 OK 100 100 100 100 2.8-2.9 3.0=100 HA ALA 42 - H ALA 43 far 0 90 0 - 3.5-3.5 HA2 GLY 39 - H ALA 43 far 0 85 0 - 5.7-7.0 HA LEU 68 - H ALA 43 far 0 73 0 - 7.1-8.3 Violated in 0 structures by 0.00 A. Peak 700 from n15no.peaks (1.46, 7.88, 121.03 ppm; 2.78 A): 1 out of 1 assignment used, quality = 0.88: QB ALA 42 + H ALA 42 OK 88 95 100 93 2.0-2.1 2.9=85, 698/4.6=20, 5.7/701=11, 6.0/579=9...(8) Violated in 0 structures by 0.00 A. Peak 701 from n15no.peaks (1.80, 7.88, 121.03 ppm; 4.29 A increased from 3.62 A): 1 out of 2 assignments used, quality = 0.97: HB3 GLU 41 + H ALA 42 OK 97 100 100 97 3.9-4.2 4.6=79, 733/4.6=54, 5.7/700=40, ~1585=28 QB ARG 48 - H ALA 42 far 0 89 0 - 8.8-10.1 Violated in 0 structures by 0.00 A. Peak 702 from n15no.peaks (2.75, 7.88, 121.03 ppm; 5.14 A): 1 out of 3 assignments used, quality = 0.87: QB PRO 40 + H ALA 42 OK 87 95 100 92 4.6-4.8 695/4.6=48, 6.6=48, 5.8/701=47, 7.0/700=38 HB3 TRP 72 - H ALA 42 far 0 93 0 - 6.1-7.3 HA ARG 44 - H ALA 42 far 0 90 0 - 6.9-7.2 Violated in 0 structures by 0.00 A. Peak 703 from n15no.peaks (2.76, 8.43, 123.79 ppm; 3.83 A): 1 out of 4 assignments used, quality = 0.73: HA ARG 44 + H ARG 44 OK 73 73 100 100 2.7-2.8 3.0=100 QB PRO 40 - H ARG 44 far 0 81 0 - 4.5-5.5 HB3 TRP 72 - H ARG 44 far 0 99 0 - 5.4-6.3 QB TYR 52 - H GLU 54 far 0 47 0 - 6.1-6.9 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 2 assignments used, quality = 1.00: HD2 ARG 44 + H ARG 44 OK 100 100 100 100 3.3-5.3 1.8/706=91, 3.6/710=89, 5.8=85, 3.0/709=81...(10) QD ARG 74 - H ARG 44 far 0 98 0 - 9.6-11.8 Violated in 0 structures by 0.00 A. Peak 706 from n15no.peaks (2.63, 8.43, 123.79 ppm; 5.02 A increased from 4.72 A): 1 out of 2 assignments used, quality = 0.87: HD3 ARG 44 + H ARG 44 OK 87 87 100 100 3.2-5.0 3.6/710=80, 3.0/709=71, 3.0/707=71, 1.8/705=69...(11) HB2 CYS 69 - H ARG 44 far 0 71 0 - 6.3-8.3 Violated in 1 structures by 0.00 A. Peak 707 from n15no.peaks (-0.74, 8.43, 123.79 ppm; 4.80 A): 1 out of 1 assignment used, quality = 1.00: HG3 ARG 44 + H ARG 44 OK 100 100 100 100 2.0-4.0 4.9=93, 2.9/710=85, 1.8/709=80, 3.0/706=62...(10) Violated in 0 structures by 0.00 A. Peak 708 from n15no.peaks (0.30, 8.43, 123.79 ppm; 3.97 A): 1 out of 3 assignments used, quality = 1.00: HB3 ARG 44 + H ARG 44 OK 100 100 100 100 2.2-3.6 3.8=100 QD1 LEU 73 - H ARG 44 far 0 92 0 - 8.5-10.7 Violated in 0 structures by 0.00 A. Peak 709 from n15no.peaks (0.62, 8.43, 123.79 ppm; 4.78 A): 1 out of 3 assignments used, quality = 0.83: HG2 ARG 44 + H ARG 44 OK 83 83 100 100 1.4-4.6 4.9=92, 2.9/710=84, 1.8/707=79, 3.0/706=61...(10) QD2 LEU 65 - H ARG 44 far 0 68 0 - 8.3-10.4 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 2.1-3.5 3.8=92, 2.9/709=40, 2.9/707=39, 4.6/124=36...(9) 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 9 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 5 98 5 - 4.1-6.5 HD3 PRO 98 - H GLU 54 far 0 99 0 - 4.3-7.8 QA GLY 128 - H GLU 354 far 0 97 0 - 6.6-19.9 HD2 PRO 126 - H GLU 354 far 0 100 0 - 6.8-18.4 HD2 PRO 40 - H ARG 44 far 0 65 0 - 7.3-8.2 HA ARG 48 - H ARG 44 far 0 80 0 - 7.8-8.6 HD3 PRO 58 - H GLU 54 far 0 96 0 - 7.8-8.9 HA ARG 66 - H ARG 44 far 0 47 0 - 9.1-11.7 Violated in 0 structures by 0.00 A. Peak 712 from n15no.peaks (3.26, 8.44, 123.96 ppm; 5.46 A increased from 4.85 A): 1 out of 4 assignments used, quality = 0.67: HB2 PHE 47 + H ARG 44 OK 67 72 100 94 4.6-5.4 1810/3.0=68, ~1809=58, 7.0/127=24, 8.9/124=23 QD ARG 46 - H ARG 44 far 6 81 8 - 5.0-6.0 HD3 PRO 97 - H GLU 54 far 4 76 5 - 5.5-8.1 HA LEU 73 - H ARG 44 far 0 53 0 - 9.5-10.3 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 6 assignments used, quality = 1.00: QB GLU 54 + H GLU 54 OK 100 100 100 100 2.2-2.7 3.3=100 HB3 PRO 97 - H GLU 54 lone 0 83 48 0 1.8-5.3 HG LEU 68 - H ARG 44 far 0 51 0 - 6.9-9.2 HB3 PRO 98 - H GLU 54 far 0 68 0 - 7.1-10.7 HB3 GLU 60 - H GLU 54 far 0 97 0 - 8.0-10.4 QG PRO 75 - H ARG 344 far 0 45 0 - 9.4-10.7 Violated in 0 structures by 0.00 A. Peak 715 from n15no.peaks (1.50, 8.44, 123.96 ppm; 3.51 A): 1 out of 4 assignments used, quality = 0.78: HB2 ARG 44 + H ARG 44 OK 78 81 100 96 2.1-3.5 3.8=77, 4.6/124=32, 3.6/1834=24, 2.9/709=23...(9) QB ALA 117 - H GLU 354 far 0 71 0 - 5.7-8.9 HB3 LEU 68 - H ARG 44 far 0 65 0 - 5.7-7.5 Violated in 1 structures by 0.00 A. Peak 716 from n15no.peaks (1.61, 8.44, 123.96 ppm; 3.35 A): 1 out of 5 assignments used, quality = 0.81: QB ALA 43 + H ARG 44 OK 81 82 100 99 2.3-2.6 1655=85, 2.9/121=49, 1651/54=26, 1629/3.0=22...(14) HG LEU 45 - H ARG 44 far 0 79 0 - 4.3-6.5 QG ARG 48 - H ARG 44 far 0 76 0 - 5.5-8.3 QB ALA 95 - H GLU 54 far 0 100 0 - 8.6-9.6 Violated in 0 structures by 0.00 A. Peak 717 from n15no.peaks (0.36, 8.44, 123.96 ppm; 4.04 A): 0 out of 1 assignment used, quality = 0.00: Violated in 20 structures by 5.25 A. Peak 718 from n15no.peaks (4.24, 8.44, 123.96 ppm; 3.41 A): 1 out of 5 assignments used, quality = 0.97: HA GLU 53 + H GLU 54 OK 97 100 100 97 2.2-2.6 3.6=87, 96/4.8=31, 3.0/2095=26, 3.0/2097=21...(8) HA ALA 117 - H GLU 354 far 0 99 0 - 5.5-8.4 HA THR 56 - H GLU 54 far 0 87 0 - 6.6-7.2 HA2 GLY 57 - H GLU 54 far 0 65 0 - 6.6-7.7 HA3 GLY 39 - H ARG 44 far 0 53 0 - 7.9-8.8 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 8 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 3 69 5 - 4.1-6.5 HD3 PRO 98 - H GLU 54 far 0 82 0 - 4.3-7.8 QA GLY 128 - H GLU 354 far 0 81 0 - 6.6-19.9 HD2 PRO 126 - H GLU 354 far 0 75 0 - 6.8-18.4 HD2 PRO 40 - H ARG 44 far 0 97 0 - 7.3-8.2 HA ARG 48 - H ARG 44 far 0 100 0 - 7.8-8.6 HD3 PRO 58 - H GLU 54 far 0 63 0 - 7.8-8.9 Violated in 0 structures by 0.00 A. Peak 720 from n15no.peaks (4.06, 8.43, 123.79 ppm; 4.19 A): 1 out of 6 assignments used, quality = 0.95: HA ALA 43 + H ARG 44 OK 95 95 100 100 3.5-3.6 3.6=100 HA ALA 42 - H ARG 44 far 0 100 0 - 4.3-4.9 HA LEU 96 - H GLU 54 far 0 80 0 - 6.1-8.3 HA LEU 68 - H ARG 44 far 0 99 0 - 6.8-7.7 HA2 GLY 39 - H ARG 44 far 0 100 0 - 7.7-8.7 HA GLU 90 - H ARG 44 far 0 76 0 - 10.0-13.8 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 3 assignments used, quality = 0.68: HA GLU 53 + H GLU 54 OK 68 69 100 99 2.2-2.6 3.6=96, 3.0/1343=41, 96/4.8=30, 2182/3.0=22...(7) HA ALA 117 - H GLU 354 far 0 79 0 - 5.5-8.4 HA THR 56 - H GLU 54 far 0 81 0 - 6.6-7.2 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 5 assignments used, quality = 1.00: QB ALA 43 + H ARG 44 OK 100 100 100 100 2.3-2.6 3.6=99, 1654/123=55, 1651/647=29, 1629/3.0=25...(14) HG LEU 45 - H ARG 44 far 0 99 0 - 4.3-6.5 QG ARG 48 - H ARG 44 far 0 97 0 - 5.5-8.3 QB ALA 95 - H GLU 54 far 0 81 0 - 8.6-9.6 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 6 assignments used, quality = 1.00: HA VAL 104 + H VAL 104 OK 100 100 100 100 2.8-2.9 3.0=100 HA3 GLY 94 - H VAL 104 far 0 93 0 - 7.7-9.8 HD2 PRO 126 - H VAL 104 far 0 83 0 - 8.6-16.4 HD2 PRO 97 - H VAL 104 far 0 90 0 - 8.9-9.6 HD3 PRO 58 - H VAL 404 far 0 95 0 - 9.0-10.2 HA2 GLY 110 - H VAL 104 far 0 89 0 - 9.7-12.9 Violated in 0 structures by 0.00 A. Peak 725 from n15no.peaks (0.55, 7.97, 117.89 ppm; 5.01 A increased from 4.45 A): 1 out of 2 assignments used, quality = 0.88: QD1 LEU 96 + H VAL 104 OK 88 96 93 100 4.1-5.3 3591/3.2=90, 3589/728=73, 3331/738=66, 1220/637=57...(9) Violated in 1 structures by 0.01 A. Peak 726 from n15no.peaks (0.88, 7.97, 117.89 ppm; 2.95 A increased from 2.78 A): 2 out of 7 assignments used, quality = 0.98: QQG VAL 104 + H VAL 104 OK 96 97 100 99 1.8-2.9 3.2=75, 1.9/728=48, 1219/637=39, 3501/738=26...(16) QD1 LEU 122 + H VAL 104 OK 38 95 65 62 2.2-4.0 3994/486=15, 4007/3561=14, 3556/4.7=13, 3543/3569=13...(10) QD2 LEU 122 - H VAL 104 far 0 93 0 - 3.9-6.3 QG2 ILE 100 - H VAL 104 far 0 87 0 - 4.6-6.2 QD1 ILE 100 - H VAL 104 far 0 100 0 - 5.8-6.7 QD2 LEU 86 - H GLU 41 far 0 82 0 - 8.4-9.9 Violated in 0 structures by 0.00 A. Peak 727 from n15no.peaks (1.45, 7.97, 117.89 ppm; 4.48 A increased from 3.77 A): 2 out of 4 assignments used, quality = 0.92: QB ALA 42 + H GLU 41 OK 84 85 100 99 4.2-4.3 700/4.6=61, 5.8=45, 5.7/733=30, ~129=28...(15) QB ALA 102 + H VAL 104 OK 47 100 48 100 4.3-4.8 242/486=84, 3558/3.6=62, 1218/637=49, 5.0/738=45...(15) HB3 LEU 118 - H VAL 104 far 10 83 13 - 4.4-5.6 Violated in 0 structures by 0.00 A. Peak 728 from n15no.peaks (1.97, 7.97, 117.89 ppm; 3.60 A increased from 2.88 A): 1 out of 7 assignments used, quality = 0.99: HB VAL 104 + H VAL 104 OK 99 100 100 99 2.1-3.6 3576=82, 1.9/726=62, 3577/637=44, 3598/738=28...(11) HB3 GLN 101 - H VAL 104 far 0 92 0 - 5.1-5.8 HB2 PRO 109 - H VAL 104 far 0 71 0 - 6.6-8.2 QB ARG 123 - H VAL 104 far 0 99 0 - 7.2-10.0 HB3 PRO 126 - H VAL 104 far 0 90 0 - 7.3-18.5 HB3 PRO 98 - H VAL 104 far 0 76 0 - 8.9-9.9 QG PRO 75 - H GLU 341 far 0 62 0 - 10.0-11.6 Violated in 1 structures by 0.00 A. Peak 729 from n15no.peaks (3.23, 7.96, 118.08 ppm; 5.25 A increased from 4.67 A): 1 out of 5 assignments used, quality = 0.79: QD ARG 103 + H VAL 104 OK 79 81 98 100 3.3-5.2 3561=91, 3552/3.6=83, 3.3/3569=78, 3.3/3567=60...(12) HD3 PRO 97 - H VAL 104 far 0 85 0 - 7.2-8.0 QD ARG 46 - H GLU 41 far 0 85 0 - 8.2-8.9 HA LEU 73 - H GLU 41 far 0 100 0 - 9.2-10.8 QD ARG 124 - H VAL 104 far 0 75 0 - 9.3-15.3 Violated in 1 structures by 0.01 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 3.2-3.4 3.6=100 HB3 TRP 72 - H GLU 41 far 0 96 0 - 5.2-6.1 HA ARG 44 - H GLU 41 far 0 87 0 - 7.4-7.9 Violated in 0 structures by 0.00 A. Peak 733 from n15no.peaks (1.81, 7.96, 118.08 ppm; 3.17 A): 1 out of 7 assignments used, quality = 0.91: HB3 GLU 41 + H GLU 41 OK 91 96 100 95 2.3-2.7 1.8/736=53, 4.0=49, 3.0/734=46, 3.0/735=43...(8) HG2 ARG 103 - H VAL 104 far 5 54 10 - 2.2-4.8 HB ILE 100 - H VAL 104 far 0 83 0 - 4.0-5.5 HG2 ARG 123 - H VAL 104 far 0 75 0 - 8.2-11.9 QB ARG 48 - H GLU 41 far 0 71 0 - 9.0-10.9 HG LEU 86 - H GLU 41 far 0 100 0 - 9.3-13.0 HB3 ARG 124 - H VAL 104 far 0 81 0 - 9.7-14.3 Violated in 0 structures by 0.00 A. Peak 734 from n15no.peaks (2.32, 7.96, 118.08 ppm; 3.34 A): 1 out of 5 assignments used, quality = 0.96: HG2 GLU 41 + H GLU 41 OK 96 100 100 96 2.1-3.2 1.8/735=65, 3.0/733=55, 26/736=46, 4.9=32...(8) QB GLN 107 - H VAL 104 far 0 62 0 - 4.1-7.0 QG GLU 99 - H VAL 104 far 0 68 0 - 6.8-7.5 HB2 PRO 126 - H VAL 104 far 0 82 0 - 8.2-19.5 QG GLU 125 - H VAL 104 far 0 72 0 - 9.0-14.2 Violated in 1 structures by 0.00 A. Peak 735 from n15no.peaks (2.20, 7.96, 118.08 ppm; 3.54 A): 1 out of 3 assignments used, quality = 0.98: HG3 GLU 41 + H GLU 41 OK 98 100 100 98 2.0-2.6 1.8/734=78, 3.0/733=61, 3.0/736=51, 4.9=38...(9) HG3 PRO 58 - H VAL 404 far 0 85 0 - 9.3-11.4 HG2 PRO 98 - H VAL 104 far 0 80 0 - 9.8-10.5 Violated in 1 structures by 0.00 A. Peak 736 from n15no.peaks (2.05, 7.96, 118.08 ppm; 3.75 A increased from 3.00 A): 1 out of 8 assignments used, quality = 1.00: HB2 GLU 41 + H GLU 41 OK 100 100 100 100 3.6-3.6 1.8/733=88, 4.0=81, 26/734=65, 3.0/735=60...(9) HG3 GLN 101 - H VAL 104 far 0 85 0 - 4.1-5.5 HB3 PRO 38 - H GLU 41 far 0 71 0 - 5.0-6.4 QG PRO 38 - H GLU 41 far 0 98 0 - 5.4-6.8 HB2 GLN 101 - H VAL 104 far 0 85 0 - 5.4-5.9 QG PRO 126 - H VAL 104 far 0 76 0 - 6.3-16.1 QB GLU 99 - H VAL 104 far 0 81 0 - 7.4-8.1 HB3 PRO 97 - H VAL 104 far 0 64 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 737 from n15no.peaks (4.02, 7.96, 118.08 ppm; 4.85 A increased from 3.88 A): 1 out of 2 assignments used, quality = 0.71: HA ILE 100 + H VAL 104 OK 71 79 93 98 3.8-5.0 3455/4.7=56, 3549/4.8=45, 3548/4.8=42, 5.4/3526=40...(12) HA ALA 43 - H GLU 41 far 0 68 0 - 6.9-7.4 Violated in 4 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 99 3.0-3.6 3526=69, 3501/3.2=59, 516/637=47, 244/486=47...(13) HD3 PRO 109 - H VAL 104 far 0 78 0 - 6.1-7.9 Violated in 0 structures by 0.00 A. Peak 739 from n15no.peaks (4.18, 7.97, 117.89 ppm; 3.61 A): 1 out of 4 assignments used, quality = 1.00: HA ARG 103 + H VAL 104 OK 100 100 100 100 3.5-3.6 3.6=100 HA LEU 118 - H VAL 104 far 0 93 0 - 5.9-7.2 HA PRO 98 - H VAL 104 far 0 89 0 - 6.7-7.7 HA GLU 99 - H VAL 104 far 0 65 0 - 7.1-7.8 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 = 0.83: HA PRO 40 + H ALA 43 OK 83 89 100 93 3.3-3.9 1631/2.9=66, 2.2/695=58, 5.3/129=34, 7.6/698=18 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 3 assignments used, quality = 0.87: HA ARG 48 + H ARG 48 OK 87 87 100 100 2.8-2.9 3.0=100 HA ARG 66 - H ARG 48 far 0 90 0 - 8.2-10.5 HA3 GLY 94 - H ARG 48 far 0 63 0 - 9.6-10.6 Violated in 0 structures by 0.00 A. Peak 742 from n15no.peaks (3.28, 8.37, 112.28 ppm; 4.29 A increased from 4.03 A): 1 out of 3 assignments used, quality = 1.00: HB2 PHE 47 + H ARG 48 OK 100 100 100 100 3.9-4.3 4.1=100 QD ARG 46 - H ARG 48 far 0 78 0 - 5.2-6.1 HB2 PHE 50 - H ARG 48 far 0 89 0 - 5.9-6.9 Violated in 3 structures by 0.01 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 2.7-3.3 4.1=100 Violated in 0 structures by 0.00 A. Peak 744 from n15no.peaks (2.85, 8.37, 112.28 ppm; 4.76 A increased from 4.23 A): 1 out of 1 assignment used, quality = 0.97: QD ARG 48 + H ARG 48 OK 97 100 98 100 3.3-4.8 2.1/747=90, 5.2=79, 1173/3.0=74, 5.3/138=53...(8) Violated in 3 structures by 0.01 A. Peak 745 from n15no.peaks (2.75, 8.37, 112.28 ppm; 4.69 A): 1 out of 3 assignments used, quality = 0.84: HA ARG 44 + H ARG 48 OK 84 87 100 97 3.0-4.0 676/132=59, 1810/4.1=46, 5.3/1958=42, 1809/4.1=42...(8) HG2 GLN 64 - H ARG 48 far 0 71 0 - 7.5-11.6 QB PRO 40 - H ARG 48 far 0 92 0 - 9.1-10.5 Violated in 0 structures by 0.00 A. Peak 746 from n15no.peaks (1.79, 8.37, 112.28 ppm; 3.62 A): 1 out of 4 assignments used, quality = 0.96: QB ARG 48 + H ARG 48 OK 96 96 100 100 2.1-2.5 3.3=100 HG LEU 86 - H ARG 48 far 0 97 0 - 7.7-12.8 HB3 GLU 41 - H ARG 48 far 0 100 0 - 9.2-10.8 HG LEU 87 - H ARG 48 far 0 93 0 - 9.8-12.1 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 = 0.98: QG ARG 48 + H ARG 48 OK 98 99 100 99 2.2-4.0 1989=78, 2.1/744=54, 4.3/138=50, ~1173=34...(9) QG ARG 46 - H ARG 48 far 0 76 0 - 4.5-6.3 HG LEU 45 - H ARG 48 far 0 98 0 - 5.5-7.4 QB ALA 43 - H ARG 48 far 0 92 0 - 5.8-6.3 QB ALA 95 - H ARG 48 far 0 96 0 - 9.2-9.8 Violated in 0 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 4.8-5.4 1954=100, 764/1958=87, 6.4/745=44, 7.8/136=33...(6) QD1 LEU 65 - H ARG 48 far 0 76 0 - 6.8-8.1 QD1 LEU 87 - H ARG 48 far 0 98 0 - 8.2-10.7 QD2 LEU 89 - H ARG 48 far 0 99 0 - 8.9-12.3 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 2.9-2.9 3.0=100 HB2 PHE 47 - H LEU 73 far 0 97 0 - 8.9-10.5 HA LEU 73 - H LEU 373 far 0 63 0 - 8.9-10.4 Violated in 0 structures by 0.00 A. Peak 750 from n15no.peaks (2.76, 7.99, 115.01 ppm; 4.68 A increased from 3.75 A): 1 out of 3 assignments used, quality = 1.00: HB3 TRP 72 + H LEU 73 OK 100 100 100 100 4.4-4.6 4.6=100 QB PRO 40 - H LEU 73 far 0 63 0 - 5.5-6.3 HD3 ARG 78 - H LEU 73 far 0 99 0 - 7.4-12.0 Violated in 0 structures by 0.00 A. Peak 751 from n15no.peaks (2.14, 7.99, 115.01 ppm; 5.44 A increased from 4.58 A): 2 out of 8 assignments used, quality = 0.99: QB GLN 71 + H LEU 73 OK 97 100 98 100 5.2-5.5 3.9/315=88, 6.3=64, 5.3/319=58, 7.6/1928=35...(10) HG3 MET 83 + H LEU 73 OK 51 95 55 99 4.4-7.6 3.3/8128=69, 2956/106=52, 1898/753=50, 1903/4.0=49...(7) HG3 PRO 40 - H LEU 73 far 0 68 0 - 7.3-8.6 HG3 MET 83 - H LEU 373 far 0 95 0 - 7.9-11.2 QB GLU 67 - H LEU 73 far 0 92 0 - 9.2-10.8 HB2 LEU 68 - H LEU 73 far 0 68 0 - 9.7-11.1 QB GLN 71 - H LEU 373 far 0 100 0 - 9.8-10.9 QG GLU 90 - H LEU 73 far 0 100 0 - 10.0-13.7 Violated in 0 structures by 0.00 A. Peak 752 from n15no.peaks (1.25, 7.99, 115.01 ppm; 3.57 A): 1 out of 4 assignments used, quality = 0.85: ?HB3 LEU 73 + H LEU 73 OK 85 92 100 93 2.4-3.4 1907=38, 1920/1928=33, 235/3.0=33, 998/290=30...(10) HB2 LEU 73 - H LEU 73 far 12 100 13 - 3.5-3.9 HB2 LEU 73 - H LEU 373 far 0 100 0 - 7.2-9.8 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 3 assignments used, quality = 1.00: ?HB3 LEU 73 + H LEU 73 OK 100 100 100 100 2.4-3.4 1906=78, 1919/1928=77, 2649/3.0=73, 1900/4.0=66...(14) QD2 LEU 68 - H LEU 73 far 0 100 0 - 9.5-10.4 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 4 assignments used, quality = 0.93: ?HB3 LEU 73 + H LEU 73 OK 82 98 98 86 2.4-3.4 2634/4.6=34, 236/3.0=31, 1931/1789=24, 241/4.0=18...(9) HG LEU 73 + H LEU 73 OK 59 100 60 99 1.7-4.0 2.1/1928=60, 1936=54, 3.0/752=50, 2.1/1789=42...(18) HG LEU 73 - H LEU 373 far 0 100 0 - 5.5-8.2 Violated in 0 structures by 0.00 A. Peak 755 from n15no.peaks (0.27, 7.99, 115.01 ppm; 3.80 A): 2 out of 4 assignments used, quality = 0.98: QD1 LEU 73 + H LEU 73 OK 98 98 100 100 1.4-3.4 1928=98, 2.1/1936=60, 3.1/752=60, 2.1/1789=55...(18) ?HB3 LEU 73 + H LEU 73 OK 20 38 100 53 2.4-3.4 237/3.0=13, 1777/1789=12, 1915/1936=10, 210/6.3=9...(9) QD1 LEU 73 - H LEU 373 far 0 98 0 - 4.1-5.9 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 2 assignments used, quality = 1.00: HA PHE 50 + H CYS 49 OK 100 100 100 100 4.7-5.1 3.0/141=94, 3.0/2026=59, 3.0/2025=54, 6.3=51...(9) HA GLN 64 - H CYS 49 far 0 89 0 - 8.2-10.3 Violated in 1 structures by 0.00 A. Peak 757 from n15no.peaks (4.00, 8.03, 115.23 ppm; 4.10 A): 1 out of 2 assignments used, quality = 0.71: HA ARG 46 + H CYS 49 OK 71 83 100 85 3.1-3.8 2003/761=43, 2002/760=39, 771/141=36, 6.9/138=21 HA PHE 92 - H CYS 49 far 0 99 0 - 7.4-9.5 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 2.9-3.3 3.6=100 Violated in 0 structures by 0.00 A. Peak 759 from n15no.peaks (3.75, 8.03, 115.23 ppm; 4.31 A): 0 out of 3 assignments used, quality = 0.00: HA LEU 45 + H CYS 49 far 0 98 0 - 5.2-6.2 HA2 GLY 94 + H CYS 49 far 0 100 0 - 6.7-7.7 HA LEU 62 + H CYS 49 far 0 65 0 - 7.5-9.2 Violated in 20 structures by 1.19 A. Peak 760 from n15no.peaks (3.08, 8.03, 115.23 ppm; 3.65 A): 1 out of 4 assignments used, quality = 0.99: HB2 CYS 49 + H CYS 49 OK 99 100 100 99 2.1-2.7 1.8/761=79, 4.0=75, 773/141=41, 2002/757=28...(9) HB3 PHE 92 - H CYS 49 far 0 65 0 - 9.4-11.2 HB2 PHE 92 - H CYS 49 far 0 73 0 - 9.7-11.0 HD2 ARG 66 - H CYS 49 far 0 97 0 - 9.9-12.8 Violated in 0 structures by 0.00 A. Peak 761 from n15no.peaks (2.89, 8.03, 115.23 ppm; 3.43 A): 1 out of 2 assignments used, quality = 0.97: HB3 CYS 49 + H CYS 49 OK 97 100 100 97 2.4-3.0 1.8/760=65, 4.0=62, 4.4/141=35, 2003/757=25...(9) HB3 HIS 51 - H CYS 49 far 0 95 0 - 8.4-9.0 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 2 assignments used, quality = 0.68: QB ARG 48 + H CYS 49 OK 68 71 98 98 3.1-3.7 4.0=85, 3.3/138=60, 5.9/141=26, 6.1/761=24...(9) HG LEU 86 - H CYS 49 far 0 100 0 - 9.9-14.8 Violated in 1 structures by 0.01 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 3.5-4.7 4.3=100 QG ARG 46 - H CYS 49 far 2 76 3 - 4.9-5.7 HG LEU 45 - H CYS 49 far 0 98 0 - 5.8-8.9 QB ALA 43 - H CYS 49 far 0 92 0 - 7.4-7.8 QB ALA 95 - H CYS 49 far 0 96 0 - 8.1-8.9 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 - 6.8-8.2 HB VAL 104 + H LEU 93 far 0 100 0 - 7.1-9.0 HB2 PRO 109 + H LEU 93 far 0 71 0 - 7.2-8.5 HB3 GLN 101 + H LEU 93 far 0 92 0 - 9.1-10.2 Violated in 20 structures by 3.36 A. Peak 765 from n15no.peaks (1.36, 8.13, 115.07 ppm; 3.63 A): 1 out of 4 assignments used, quality = 0.94: HB3 LEU 93 + H LEU 93 OK 94 100 95 100 3.0-3.7 3282=84, 3.0/2718=54, 3.1/767=49, 1178/422=44...(15) HG LEU 62 - H LEU 93 far 0 60 0 - 4.3-7.9 HB3 LEU 65 - H LEU 93 far 0 92 0 - 7.3-8.6 HG LEU 62 - H LEU 393 far 0 60 0 - 7.7-11.2 Violated in 3 structures by 0.01 A. Peak 766 from n15no.peaks (0.92, 8.13, 115.07 ppm; 3.60 A): 0 out of 6 assignments used, quality = 0.00: QD1 LEU 93 + H LEU 93 far 2 96 3 - 3.6-4.7 QG1 VAL 88 + H LEU 93 far 0 90 0 - 3.8-5.4 QD1 LEU 118 + H LEU 93 far 0 98 0 - 6.5-8.1 HB3 LEU 96 + H LEU 93 far 0 100 0 - 7.6-9.2 QD2 LEU 118 + H LEU 93 far 0 99 0 - 8.6-10.1 QG1 VAL 88 + H LEU 393 far 0 90 0 - 9.2-10.1 Violated in 19 structures by 0.35 A. Peak 767 from n15no.peaks (0.78, 8.13, 115.07 ppm; 3.92 A increased from 3.49 A): 1 out of 3 assignments used, quality = 0.85: QD2 LEU 93 + H LEU 93 OK 85 85 100 100 2.2-3.9 3294=78, 2.1/2718=75, 3.1/765=62, 881/2.9=61...(17) QD1 LEU 65 - H LEU 93 far 0 71 0 - 4.5-7.4 QD1 LEU 65 - H LEU 393 far 0 71 0 - 8.1-9.5 Violated in 0 structures by 0.00 A. Peak 768 from n15no.peaks (0.56, 8.13, 115.07 ppm; 4.53 A): 0 out of 1 assignment used, quality = 0.00: QD1 LEU 96 + H LEU 93 far 2 85 3 - 4.1-5.8 Violated in 20 structures by 1.00 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 2.7-2.9 3.0=100 HA GLN 64 - H PHE 50 far 0 73 0 - 7.1-9.1 Violated in 0 structures by 0.00 A. Peak 770 from n15no.peaks (3.85, 6.89, 122.73 ppm; 4.56 A): 1 out of 1 assignment used, quality = 0.89: HA ARG 48 + H PHE 50 OK 89 90 100 99 3.1-3.9 3.6/141=76, 1997=57, 3.4/777=50, 6.0/773=34...(9) Violated in 0 structures by 0.00 A. Peak 771 from n15no.peaks (4.00, 6.89, 122.73 ppm; 5.50 A increased from 4.81 A): 1 out of 2 assignments used, quality = 0.35: HA ARG 46 + H PHE 50 OK 35 83 43 99 5.1-5.9 757/141=87, 2003/4.4=64, 2002/773=62, 8.3/770=28 HA PHE 92 - H PHE 50 far 0 99 0 - 6.1-7.3 Violated in 13 structures by 0.18 A. Peak 772 from n15no.peaks (3.26, 6.89, 122.73 ppm; 3.24 A): 1 out of 3 assignments used, quality = 0.96: HB2 PHE 50 + H PHE 50 OK 96 100 100 96 2.4-3.0 1.8/775=68, 2021=67, 781/4.5=23, ~81=21...(8) HB2 PHE 47 - H PHE 50 far 0 97 0 - 5.9-6.8 QD ARG 46 - H PHE 50 far 0 98 0 - 7.5-8.5 Violated in 0 structures by 0.00 A. Peak 773 from n15no.peaks (3.08, 6.89, 122.73 ppm; 4.36 A): 1 out of 4 assignments used, quality = 1.00: HB2 CYS 49 + H PHE 50 OK 100 100 100 100 3.7-4.2 4.4=96, 1.8/774=77, 760/141=70, 2002/771=31...(8) HB2 PHE 92 - H PHE 50 far 0 73 0 - 8.2-9.7 HB3 PHE 92 - H PHE 50 far 0 65 0 - 8.5-9.7 HD2 ARG 66 - H PHE 50 far 0 97 0 - 9.0-12.3 Violated in 0 structures by 0.00 A. Peak 774 from n15no.peaks (2.86, 6.89, 122.73 ppm; 4.39 A): 1 out of 3 assignments used, quality = 0.76: HB3 CYS 49 + H PHE 50 OK 76 76 100 100 2.7-3.7 4.4=98, 1.8/773=78, 4.0/141=65, 6.0/770=30...(8) QD ARG 48 - H PHE 50 far 0 85 0 - 5.8-7.1 HB3 HIS 51 - H PHE 50 far 0 93 0 - 6.7-7.2 Violated in 0 structures by 0.00 A. Peak 775 from n15no.peaks (2.62, 6.89, 122.73 ppm; 3.30 A): 1 out of 3 assignments used, quality = 0.96: HB3 PHE 50 + H PHE 50 OK 96 99 100 97 2.2-2.4 1.8/772=72, 2017=69, ~81=22, 2025/141=19...(8) HB2 CYS 69 - H PHE 50 far 0 83 0 - 8.0-10.7 HD3 ARG 44 - H PHE 50 far 0 95 0 - 8.2-11.5 Violated in 0 structures by 0.00 A. Peak 776 from n15no.peaks (1.84, 6.89, 122.73 ppm; 4.64 A): 0 out of 3 assignments used, quality = 0.00: HG2 GLN 91 - H PHE 50 lone 0 100 23 1 4.0-6.7 QB ARG 66 - H PHE 50 far 0 71 0 - 8.4-10.0 HG3 PRO 112 - H PHE 350 far 0 93 0 - 9.9-13.1 Violated in 19 structures by 1.21 A. Peak 777 from n15no.peaks (1.62, 6.89, 122.73 ppm; 5.21 A increased from 4.39 A): 1 out of 5 assignments used, quality = 0.92: QG ARG 48 + H PHE 50 OK 92 100 93 100 4.3-5.5 4.3/141=79, 3.4/770=74, 6.5/773=41, 6.5/774=40...(9) QB ALA 95 - H PHE 50 far 0 100 0 - 6.4-7.0 QG ARG 66 - H PHE 50 far 0 68 0 - 7.4-11.2 HG LEU 45 - H PHE 50 far 0 100 0 - 8.2-11.2 QB ALA 43 - H PHE 50 far 0 99 0 - 8.7-9.3 Violated in 1 structures by 0.02 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 = 0.92: QD1 LEU 68 + H PHE 50 OK 92 100 93 99 3.5-5.5 2509=83, 2009/775=73, 2013/772=63, 2510/4.5=62 Violated in 4 structures by 0.07 A. Peak 779 from n15no.peaks (0.60, 6.89, 122.73 ppm; 4.28 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 65 + H PHE 50 far 5 100 5 - 4.0-6.0 HG2 ARG 44 + H PHE 50 far 0 100 0 - 8.0-10.4 Violated in 18 structures by 0.92 A. Peak 781 from n15no.peaks (3.26, 7.72, 126.92 ppm; 4.34 A): 1 out of 3 assignments used, quality = 1.00: HB2 PHE 50 + H HIS 51 OK 100 100 100 100 3.5-4.1 3.0/796=86, 4.6=86, 772/4.5=55, 2.5/75=41...(10) HD3 PRO 97 - H HIS 51 far 0 83 0 - 9.2-10.3 HB2 PHE 47 - H HIS 51 far 0 89 0 - 9.6-10.9 Violated in 0 structures by 0.00 A. Peak 782 from n15no.peaks (2.96, 7.72, 126.92 ppm; 3.66 A): 1 out of 1 assignment used, quality = 0.98: HB2 HIS 51 + H HIS 51 OK 98 99 100 98 3.0-3.5 2057=80, 1.8/2055=65, 4.0/320=35, 2041/796=34...(8) Violated in 0 structures by 0.00 A. Peak 784 from n15no.peaks (2.89, 7.72, 126.92 ppm; 4.03 A increased from 3.58 A): 1 out of 2 assignments used, quality = 0.94: HB3 HIS 51 + H HIS 51 OK 94 95 100 99 3.8-4.0 4.0=99 HB3 CYS 49 - H HIS 51 far 0 100 0 - 5.5-6.4 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 4.0-4.5 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 - 5.4-6.8 HG2 PRO 58 + H HIS 51 far 0 96 0 - 9.7-11.3 Violated in 20 structures by 1.24 A. Peak 787 from n15no.peaks (1.61, 7.72, 126.92 ppm; 5.50 A increased from 5.08 A): 1 out of 3 assignments used, quality = 0.90: QB ALA 95 + H HIS 51 OK 90 100 90 100 4.9-5.7 1718/3.0=91, 1727/4.6=71, 2012/781=64, 2046/2055=57...(7) QG ARG 48 - H HIS 51 far 0 99 0 - 7.2-9.0 QG ARG 66 - H HIS 51 far 0 85 0 - 9.0-12.2 Violated in 6 structures by 0.02 A. Peak 788 from n15no.peaks (4.10, 8.30, 125.12 ppm; 3.68 A): 1 out of 4 assignments used, quality = 1.00: HA TYR 52 + H TYR 52 OK 100 100 100 100 2.8-2.9 2.9=100 HD2 PRO 58 - H TYR 52 far 0 100 0 - 6.8-7.9 HD2 PRO 58 - H TYR 352 far 0 100 0 - 9.2-10.6 HA ALA 63 - H TYR 52 far 0 100 0 - 9.9-11.5 Violated in 0 structures by 0.00 A. Peak 789 from n15no.peaks (3.82, 8.30, 125.12 ppm; 5.06 A): 2 out of 8 assignments used, quality = 0.98: HD2 PRO 97 + H TYR 52 OK 96 100 98 99 3.7-5.2 40/4.5=73, ~3382=47, 2061/791=44, 6.4/1727=40...(7) HA3 GLY 94 + H TYR 52 OK 44 63 98 71 4.1-5.0 4.9/1727=58, ~1114=32 HD3 PRO 98 - H TYR 52 far 0 85 0 - 6.4-7.3 HD3 PRO 58 - H TYR 52 far 0 100 0 - 7.5-8.1 HA GLU 54 - H TYR 52 far 0 92 0 - 8.0-9.1 HD3 PRO 58 - H TYR 352 far 0 100 0 - 8.3-9.9 HA GLU 113 - H TYR 352 far 0 87 0 - 8.4-9.7 HA ARG 48 - H TYR 52 far 0 87 0 - 9.1-9.8 Violated in 0 structures by 0.00 A. Peak 790 from n15no.peaks (2.95, 8.30, 125.12 ppm; 4.10 A increased from 3.86 A): 1 out of 1 assignment used, quality = 0.95: HB2 HIS 51 + H TYR 52 OK 95 96 100 100 3.5-4.1 4.3=87, 3.0/151=77, 782/4.6=45, 5.8/791=32...(8) Violated in 0 structures by 0.00 A. Peak 791 from n15no.peaks (2.79, 8.30, 125.12 ppm; 3.24 A): 1 out of 2 assignments used, quality = 0.98: QB TYR 52 + H TYR 52 OK 98 100 100 98 2.1-2.3 3.4=89, 2.1/149=43, 1713/1727=31, 5.2/151=23...(8) HB2 ASP 120 - H TYR 352 far 0 85 0 - 8.5-10.2 Violated in 0 structures by 0.00 A. Peak 792 from n15no.peaks (1.61, 8.30, 125.12 ppm; 4.16 A increased from 3.69 A): 1 out of 3 assignments used, quality = 0.97: QB ALA 95 + H TYR 52 OK 97 100 98 100 3.4-4.1 1727=100, 1713/791=65, 1718/151=59, 1717/2.9=55...(13) QG ARG 48 - H TYR 52 far 0 99 0 - 8.1-10.7 QB ALA 95 - H TYR 352 far 0 100 0 - 9.0-10.0 Violated in 0 structures by 0.00 A. Peak 793 from n15no.peaks (1.86, 8.30, 125.12 ppm; 5.22 A): 1 out of 2 assignments used, quality = 0.52: HG LEU 96 + H TYR 52 OK 52 97 60 90 4.0-7.0 ~1749=52, ~2060=49, 3310/1727=40, 6.2/789=27 HG2 GLN 91 - H TYR 52 far 0 71 0 - 7.9-10.0 Violated in 6 structures by 0.40 A. Peak 794 from n15no.peaks (2.02, 8.30, 125.12 ppm; 5.50 A increased from 5.36 A): 0 out of 6 assignments used, quality = 0.00: HB3 GLU 60 + H TYR 52 far 16 90 18 - 4.7-8.9 HB3 PRO 97 + H TYR 52 far 9 93 10 - 5.1-6.5 HG LEU 93 + H TYR 52 far 0 73 0 - 8.2-10.5 QB GLU 99 + H TYR 52 far 0 71 0 - 8.6-10.2 QB GLU 54 + H TYR 52 far 0 100 0 - 8.7-9.6 HB2 GLU 113 + H TYR 352 far 0 100 0 - 9.8-12.6 Violated in 11 structures by 0.14 A. Peak 795 from n15no.peaks (2.22, 8.30, 125.12 ppm; 5.21 A): 0 out of 3 assignments used, quality = 0.00: HG3 PRO 58 + H TYR 352 far 0 76 0 - 7.2-8.5 HG3 PRO 58 + H TYR 52 far 0 76 0 - 7.8-8.8 HG3 GLU 113 + H TYR 352 far 0 99 0 - 8.1-11.1 Violated in 20 structures by 1.87 A. Peak 796 from n15no.peaks (4.14, 7.72, 126.92 ppm; 2.93 A): 1 out of 2 assignments used, quality = 0.91: HA PHE 50 + H HIS 51 OK 91 100 100 91 2.1-2.3 2029=71, 3.0/781=26, 81/4.5=24, 69/320=18...(8) HA GLN 64 - H HIS 51 far 0 73 0 - 8.3-9.4 Violated in 0 structures by 0.00 A. Peak 797 from n15no.peaks (7.29, 8.45, 126.41 ppm; 5.13 A): 0 out of 1 assignment used, quality = 0.00: QE PHE 50 + H GLU 53 far 2 100 3 - 5.2-7.1 Violated in 20 structures by 1.22 A. Peak 798 from n15no.peaks (4.23, 8.45, 126.41 ppm; 3.86 A): 1 out of 5 assignments used, quality = 1.00: HA GLU 53 + H GLU 53 OK 100 100 100 100 2.8-2.9 3.0=100 HA2 GLY 57 - H GLU 53 far 4 76 5 - 3.8-5.2 HA THR 56 - H GLU 53 far 0 78 0 - 4.0-5.1 HA ALA 117 - H GLU 353 far 0 97 0 - 4.3-6.5 HA GLU 60 - H GLU 53 far 0 99 0 - 6.3-7.6 Violated in 0 structures by 0.00 A. Peak 799 from n15no.peaks (4.10, 8.45, 126.41 ppm; 3.31 A): 1 out of 4 assignments used, quality = 1.00: HA TYR 52 + H GLU 53 OK 100 100 100 100 2.1-2.2 2073=100, 3.7/61=38, 2084/2093=34, 6.1/803=16...(6) HD2 PRO 58 - H GLU 53 far 0 96 0 - 4.7-6.3 HA GLU 114 - H GLU 353 far 0 90 0 - 8.2-10.6 HD2 PRO 58 - H GLU 353 far 0 96 0 - 9.7-11.7 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 3.3-3.9 4.0=100 HB2 ASP 120 - H GLU 353 far 0 96 0 - 4.7-6.5 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 1 assignment used, quality = 1.00: QG GLU 53 + H GLU 53 OK 100 100 100 100 1.8-2.8 2093=100, 96/3.0=74, 2.5/803=69, 2.5/802=65...(13) 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 2.8-4.0 4.0=100 QB ARG 123 - H GLU 353 far 0 100 0 - 8.5-10.4 HB3 GLN 101 - H GLU 53 far 0 78 0 - 8.7-10.0 HB3 PRO 98 - H GLU 53 far 0 90 0 - 9.4-11.1 Violated in 0 structures by 0.00 A. Peak 803 from n15no.peaks (1.80, 8.45, 126.41 ppm; 3.84 A): 1 out of 4 assignments used, quality = 0.97: HB3 GLU 53 + H GLU 53 OK 97 97 100 100 2.8-3.8 4.0=87, 2.5/2093=73, 1.8/802=70, ~96=31...(11) HG2 ARG 123 - H GLU 353 far 0 81 0 - 8.6-11.9 HB3 ARG 124 - H GLU 353 far 0 100 0 - 9.2-16.5 HG3 PRO 112 - H GLU 353 far 0 81 0 - 10.0-13.5 Violated in 1 structures by 0.00 A. Peak 804 from n15no.peaks (2.78, 8.39, 120.25 ppm; 3.10 A): 1 out of 3 assignments used, quality = 0.62: HB2 ASP 120 + H ASP 120 OK 62 68 98 94 2.1-3.1 1.8/1494=59, 1496=52, 4.3/597=30, 3957/806=22...(9) QB TYR 52 - H ASP 420 far 0 99 0 - 7.2-8.5 QB TYR 52 - H ASP 120 far 0 99 0 - 8.8-10.1 Violated in 0 structures by 0.00 A. Peak 805 from n15no.peaks (2.27, 8.39, 120.25 ppm; 3.27 A): 1 out of 8 assignments used, quality = 0.21: HB VAL 119 + H ASP 120 OK 21 100 23 93 2.3-4.3 2.1/806=54, 4.3=45, 3967/599=42, ~1761=22...(8) QG GLU 54 - H ASP 420 far 0 98 0 - 5.4-7.8 HG2 PRO 58 - H ASP 420 far 0 96 0 - 5.9-7.3 QB GLN 107 - H ASP 120 far 0 68 0 - 7.9-10.4 HG2 PRO 97 - H ASP 120 far 0 97 0 - 8.6-9.9 HG2 PRO 58 - H ASP 120 far 0 96 0 - 8.8-10.4 HG3 GLU 114 - H ASP 120 far 0 100 0 - 8.9-10.6 HG2 PRO 97 - H ASP 420 far 0 97 0 - 9.3-11.1 Violated in 17 structures by 0.79 A. Peak 806 from n15no.peaks (0.98, 8.39, 120.25 ppm; 3.71 A): 1 out of 2 assignments used, quality = 1.00: QG2 VAL 119 + H ASP 120 OK 100 100 100 100 1.9-3.4 3981=82, 2.1/805=78, 3979/599=54, 1761/3.0=51...(13) QG2 VAL 119 - H ASP 420 far 0 100 0 - 8.5-9.9 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 2 assignments used, quality = 1.00: QG1 VAL 119 + H ASP 120 OK 100 100 100 100 2.6-4.3 4.1=100 QG1 VAL 119 - H ASP 420 far 0 100 0 - 9.8-11.6 Violated in 3 structures by 0.01 A. Peak 808 from n15no.peaks (2.01, 8.40, 119.93 ppm; 3.74 A): 1 out of 5 assignments used, quality = 0.97: QB GLU 54 + H ALA 55 OK 97 100 100 97 2.7-3.3 4.0=79, 2115/2.9=43, ~2117=23, ~2113=22...(9) HB3 PRO 97 - H ALA 55 far 0 81 0 - 4.6-7.6 HB3 GLU 60 - H ALA 55 far 0 98 0 - 6.7-9.2 HB3 PRO 98 - H ALA 55 far 0 71 0 - 9.2-12.6 HB2 GLU 113 - H ALA 355 far 0 100 0 - 9.8-13.7 Violated in 0 structures by 0.00 A. Peak 809 from n15no.peaks (2.28, 8.40, 119.93 ppm; 3.65 A): 0 out of 5 assignments used, quality = 0.00: QG GLU 54 + H ALA 55 far 0 92 0 - 4.2-4.6 QG GLU 125 + H ALA 355 far 0 71 0 - 5.0-16.9 HG2 PRO 97 + H ALA 55 far 0 100 0 - 5.9-10.0 HB VAL 119 + H ALA 355 far 0 98 0 - 7.7-11.0 HG2 PRO 58 + H ALA 55 far 0 87 0 - 9.8-10.4 Violated in 20 structures by 0.77 A. Peak 810 from n15no.peaks (1.81, 8.40, 119.93 ppm; 4.62 A): 1 out of 3 assignments used, quality = 0.71: HB3 GLU 53 + H ALA 55 OK 71 73 100 97 2.2-3.9 ~1709=50, 5.8/808=40, 3.0/3905=36, 2094/153=35...(9) HB3 ARG 124 - H ALA 355 far 0 90 0 - 6.4-14.3 HG2 ARG 123 - H ALA 355 far 0 99 0 - 7.6-11.2 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 2 assignments used, quality = 1.00: QB ALA 55 + H ALA 55 OK 100 100 100 100 2.1-2.5 2.9=100 QB ALA 115 - H ALA 355 far 0 63 0 - 9.7-11.1 Violated in 0 structures by 0.00 A. Peak 812 from n15no.peaks (1.30, 8.40, 119.93 ppm; 5.32 A increased from 4.48 A): 1 out of 1 assignment used, quality = 0.81: QG2 THR 56 + H ALA 55 OK 81 83 98 100 3.5-5.3 4.0/153=78, ~8150=63, 6.6=51, ~2106=47...(11) Violated in 6 structures by 0.01 A. Peak 813 from n15no.peaks (3.84, 7.72, 110.06 ppm; 4.89 A): 1 out of 6 assignments used, quality = 1.00: HA GLU 54 + H THR 56 OK 100 100 100 100 4.1-4.5 2186=96, 3.6/153=75, 2117/3.6=62, 2113/1707=60...(12) HD2 PRO 97 - H THR 56 far 0 87 0 - 6.1-8.0 HD3 PRO 58 - H THR 56 far 0 81 0 - 6.5-7.0 HD3 PRO 98 - H THR 56 far 0 100 0 - 7.3-10.4 QA GLY 128 - H THR 356 far 0 100 0 - 9.0-18.3 HD2 PRO 126 - H THR 356 far 0 93 0 - 9.3-19.4 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 1.9-3.8 2091=76, 2.5/815=64, 2.5/816=53, 2078/4.0=51...(12) Violated in 0 structures by 0.00 A. Peak 815 from n15no.peaks (1.99, 7.72, 110.06 ppm; 4.32 A): 1 out of 4 assignments used, quality = 0.90: HB2 GLU 53 + H THR 56 OK 90 95 95 100 1.9-4.5 2.5/814=71, 2096=67, 1.8/816=64, 1709/1707=44...(13) HB3 GLU 60 - H THR 56 far 0 87 0 - 4.9-7.3 QB ARG 123 - H THR 356 far 0 95 0 - 8.0-9.7 HB3 PRO 126 - H THR 356 far 0 100 0 - 8.9-20.7 Violated in 1 structures by 0.01 A. Peak 816 from n15no.peaks (1.79, 7.72, 110.06 ppm; 4.83 A): 1 out of 2 assignments used, quality = 1.00: HB3 GLU 53 + H THR 56 OK 100 100 100 100 1.9-4.2 1.8/815=90, 2.5/814=83, 2094=83, 2101/4.1=54...(12) HB3 ARG 124 - H THR 356 far 0 97 0 - 7.8-15.0 Violated in 0 structures by 0.00 A. Peak 817 from n15no.peaks (1.44, 7.72, 110.06 ppm; 3.53 A): 1 out of 2 assignments used, quality = 0.99: QB ALA 55 + H THR 56 OK 99 99 100 100 2.8-3.2 1707=99, 2.9/153=49, 2106/3.0=42, 8150/4.1=36...(10) HB3 LEU 118 - H THR 356 far 0 68 0 - 9.3-11.1 Violated in 0 structures by 0.00 A. Peak 818 from n15no.peaks (1.29, 7.72, 110.06 ppm; 4.00 A increased from 3.77 A): 1 out of 1 assignment used, quality = 0.99: QG2 THR 56 + H THR 56 OK 99 99 100 100 2.0-3.8 4.0=100 Violated in 0 structures by 0.00 A. Peak 819 from n15no.peaks (4.28, 7.62, 108.98 ppm; 3.61 A increased from 3.04 A): 2 out of 3 assignments used, quality = 0.86: HA THR 56 + H GLY 57 OK 65 65 100 100 2.9-3.6 3.6=100 HB THR 56 + H GLY 57 OK 61 97 73 86 2.2-4.3 4.4=56, 2119/4.6=32, 5.9/8151=16, 2103/823=15...(9) HA ALA 55 - H GLY 57 far 5 100 5 - 3.6-5.2 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 5 assignments used, quality = 0.97: HA2 GLY 57 + H GLY 57 OK 97 97 100 100 2.5-3.0 2.9=100 HA ALA 117 - H GLY 357 poor 20 78 25 - 2.2-4.0 HA GLU 53 - H GLY 57 far 0 93 0 - 3.8-5.4 HA GLU 60 - H GLY 57 far 0 100 0 - 6.3-7.5 HA LEU 118 - H GLY 357 far 0 65 0 - 6.6-8.6 Violated in 0 structures by 0.00 A. Peak 821 from n15no.peaks (3.83, 7.62, 108.98 ppm; 4.63 A increased from 3.90 A): 2 out of 4 assignments used, quality = 0.96: HA GLU 54 + H GLY 57 OK 94 100 95 99 3.6-4.7 2185=82, 2183/400=49, 2186/4.6=44, 2113/8151=36...(10) HD3 PRO 58 + H GLY 57 OK 35 93 38 99 4.5-4.8 4.8=92, ~2147=56, 1764/4.1=42, 859/398=28...(9) HD2 PRO 97 - H GLY 57 far 0 97 0 - 5.2-6.8 HD3 PRO 98 - H GLY 57 far 0 99 0 - 8.0-10.6 Violated in 0 structures by 0.00 A. Peak 822 from n15no.peaks (2.00, 7.62, 108.98 ppm; 5.11 A increased from 4.31 A): 2 out of 5 assignments used, quality = 0.83: HB2 GLU 53 + H GLY 57 OK 62 68 93 99 3.4-5.3 815/4.6=53, 2.5/823=50, 2582/4.1=41, 2102/4.4=39...(11) HB3 GLU 60 + H GLY 57 OK 54 100 55 99 4.2-5.8 1767/4.1=78, 3.0/824=74, 2251/398=57, 1.8/823=39...(8) QB GLU 54 - H GLY 57 far 4 87 5 - 5.0-5.8 QB ARG 123 - H GLY 357 far 0 68 0 - 6.7-9.1 HB2 GLU 113 - H GLY 357 far 0 89 0 - 8.2-11.1 Violated in 0 structures by 0.00 A. Peak 823 from n15no.peaks (2.14, 7.62, 108.98 ppm; 4.39 A increased from 4.13 A): 2 out of 4 assignments used, quality = 0.95: QG GLU 53 + H GLY 57 OK 86 98 90 98 2.8-4.8 2078/4.1=55, 814/4.6=41, 2103/4.4=40, 2107/3.6=31...(10) HB2 GLU 60 + H GLY 57 OK 61 87 75 94 3.8-4.9 3.0/824=56, 2236/4.1=49, 4.1/398=38, 1.8/822=28...(8) HB2 LEU 118 - H GLY 357 far 0 76 0 - 7.8-9.8 QB GLU 114 - H GLY 357 far 0 57 0 - 8.3-9.9 Violated in 0 structures by 0.00 A. Peak 824 from n15no.peaks (2.36, 7.62, 108.98 ppm; 4.75 A): 1 out of 3 assignments used, quality = 0.24: HG3 GLU 60 + H GLY 57 OK 24 99 25 98 2.7-6.3 2229/4.1=65, 2105/4.4=55, 2108/3.6=49, 2239/398=39...(9) QG GLU 99 - H GLY 57 far 0 76 0 - 7.9-9.9 HG2 GLN 101 - H GLY 57 far 0 95 0 - 10.0-12.1 Violated in 15 structures by 0.64 A. Peak 825 from n15no.peaks (2.29, 7.62, 108.98 ppm; 4.76 A): 0 out of 9 assignments used, quality = 0.00: HB VAL 119 + H GLY 357 far 0 90 0 - 5.0-8.6 QG GLU 54 + H GLY 57 far 0 78 0 - 5.5-6.2 HG2 PRO 97 + H GLY 57 far 0 100 0 - 6.0-9.1 HG2 PRO 58 + H GLY 57 far 0 71 0 - 6.6-7.0 QG GLU 125 + H GLY 357 far 0 87 0 - 7.0-16.4 HG2 PRO 58 + H GLY 357 far 0 71 0 - 8.2-9.2 HG3 GLU 114 + H GLY 357 far 0 90 0 - 9.5-11.3 HB VAL 119 + H GLY 57 far 0 90 0 - 9.9-12.4 HB2 GLN 64 + H GLY 57 far 0 100 0 - 10.0-12.4 Violated in 19 structures by 0.47 A. Peak 826 from n15no.peaks (1.44, 7.62, 108.98 ppm; 3.84 A): 0 out of 2 assignments used, quality = 0.00: QB ALA 55 + H GLY 57 far 0 99 0 - 4.3-5.1 HB3 LEU 118 + H GLY 357 far 0 68 0 - 8.4-10.4 Violated in 20 structures by 0.86 A. Peak 827 from n15no.peaks (1.29, 7.62, 108.98 ppm; 4.16 A increased from 3.91 A): 1 out of 1 assignment used, quality = 0.99: QG2 THR 56 + H GLY 57 OK 99 99 100 100 1.6-4.2 4.1=100 Violated in 2 structures by 0.00 A. Peak 828 from n15no.peaks (2.48, 6.91, 111.94 ppm; 3.75 A increased from 3.53 A): 1 out of 4 assignments used, quality = 0.85: HG2 GLN 59 + HE22 GLN 59 OK 85 85 100 100 2.1-3.6 3.5=100 HG2 GLN 59 - HE22 GLN 359 far 0 85 0 - 3.9-10.5 HG2 GLU 113 - HE22 GLN 359 far 0 87 0 - 7.2-9.8 HG3 GLN 64 - HE22 GLN 59 far 0 100 0 - 8.3-12.1 Violated in 0 structures by 0.00 A. Peak 829 from n15no.peaks (2.48, 7.62, 111.94 ppm; 4.24 A increased from 3.39 A): 1 out of 4 assignments used, quality = 0.85: HG2 GLN 59 + HE21 GLN 59 OK 85 85 100 100 2.1-4.1 3.5=100 HG2 GLN 59 - HE21 GLN 359 far 0 85 0 - 5.2-11.0 HG2 GLU 113 - HE21 GLN 359 far 0 87 0 - 8.2-10.6 HG3 GLN 64 - HE21 GLN 59 far 0 100 0 - 9.8-13.1 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 7 assignments used, quality = 0.99: HA GLU 60 + H GLU 60 OK 99 99 100 100 2.6-2.8 3.0=100 HA2 GLY 57 - H GLU 60 far 0 76 0 - 3.5-4.4 HA THR 56 - H GLU 60 far 0 78 0 - 4.5-7.1 HA ALA 117 - H GLU 360 far 0 97 0 - 5.2-6.6 HA GLU 53 - H GLU 60 far 0 100 0 - 8.0-9.3 HA GLU 60 - H GLU 360 far 0 99 0 - 9.1-11.7 HA2 GLY 57 - H GLU 360 far 0 76 0 - 9.6-12.7 Violated in 0 structures by 0.00 A. Peak 831 from n15no.peaks (4.22, 8.49, 118.12 ppm; 5.11 A increased from 4.09 A): 1 out of 9 assignments used, quality = 0.89: HA2 GLY 57 + H GLN 59 OK 89 89 100 100 4.0-5.1 3.7/834=75, 2147/832=73, 1.8/170=72, 845/163=48...(10) HA GLU 60 - H GLN 59 far 15 100 15 - 5.2-5.7 HA ALA 117 - H GLN 359 far 0 90 0 - 6.7-8.2 HA THR 56 - H GLN 59 far 0 63 0 - 6.8-9.3 HA2 GLY 57 - H GLN 359 far 0 89 0 - 6.9-9.7 HA GLU 60 - H GLN 359 far 0 100 0 - 7.2-9.7 HA GLU 53 - H GLN 59 far 0 99 0 - 9.0-9.7 HA GLU 53 - H GLN 359 far 0 99 0 - 9.5-12.6 HA ALA 117 - H GLN 59 far 0 90 0 - 9.6-12.7 Violated in 3 structures by 0.00 A. Peak 832 from n15no.peaks (4.10, 8.49, 118.12 ppm; 4.26 A increased from 3.78 A): 1 out of 8 assignments used, quality = 0.99: HD2 PRO 58 + H GLN 59 OK 99 100 100 100 3.9-4.3 1.8/834=81, 2181=61, 2.3/836=56, 2.3/2166=47...(11) HD2 PRO 58 - H GLN 359 far 0 100 0 - 4.6-8.3 HA TYR 52 - H GLN 59 far 0 100 0 - 5.7-6.3 HA TYR 52 - H GLN 359 far 0 100 0 - 6.6-9.4 HA ALA 63 - H GLN 59 far 0 100 0 - 6.7-9.4 HA GLU 114 - H GLN 359 far 0 98 0 - 7.6-10.7 HA ALA 63 - H GLN 359 far 0 100 0 - 8.4-10.9 HA GLN 64 - H GLN 59 far 0 73 0 - 9.3-12.5 Violated in 2 structures by 0.00 A. Peak 833 from n15no.peaks (3.96, 8.49, 118.12 ppm; 3.41 A): 2 out of 7 assignments used, quality = 1.00: HA GLN 59 + H GLN 59 OK 100 100 100 100 2.6-2.8 2.9=100 HA GLN 59 + H GLN 359 OK 22 100 30 72 2.8-5.9 2209=18, 2195/8218=11, 4.9/2172=10, 2196/8308=9...(19) HA PRO 112 - H GLN 359 far 0 83 0 - 4.1-8.3 HA ALA 115 - H GLN 359 far 0 76 0 - 6.5-9.1 HA PRO 112 - H GLN 59 far 0 83 0 - 7.1-11.3 HA LEU 89 - H GLN 359 far 0 73 0 - 8.5-11.2 QA GLY 121 - H GLN 359 far 0 89 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 834 from n15no.peaks (3.82, 8.49, 118.12 ppm; 4.06 A): 1 out of 13 assignments used, quality = 1.00: HD3 PRO 58 + H GLN 59 OK 100 100 100 100 2.8-3.6 1.8/832=71, 2.3/836=53, 1623/8135=46, 2.3/2166=43...(14) HA GLU 113 - H GLN 359 far 0 87 0 - 4.5-8.0 HD3 PRO 58 - H GLN 359 far 0 100 0 - 5.2-8.2 HD2 PRO 97 - H GLN 59 far 0 100 0 - 6.6-8.8 HD2 PRO 97 - H GLN 359 far 0 100 0 - 6.7-8.9 HD3 PRO 112 - H GLN 359 far 0 97 0 - 7.6-11.3 HA GLU 113 - H GLN 59 far 0 87 0 - 8.2-11.7 HA GLU 54 - H GLN 59 far 0 92 0 - 8.7-10.2 HA3 GLY 94 - H GLN 359 far 0 63 0 - 9.3-10.3 HA VAL 104 - H GLN 359 far 0 85 0 - 9.4-12.4 HA3 GLY 94 - H GLN 59 far 0 63 0 - 9.6-11.8 HA GLU 54 - H GLN 359 far 0 92 0 - 9.7-13.7 HD3 PRO 112 - H GLN 59 far 0 97 0 - 9.9-13.8 Violated in 0 structures by 0.00 A. Peak 835 from n15no.peaks (2.48, 8.49, 118.12 ppm; 4.07 A increased from 3.43 A): 1 out of 5 assignments used, quality = 0.87: HG2 GLN 59 + H GLN 59 OK 87 87 100 100 1.2-4.0 2.5/837=87, 4.9=57, 1.8/2219=55, 3.5/163=46...(13) HG2 GLN 59 - H GLN 359 far 13 87 15 - 2.0-7.7 HG2 GLU 113 - H GLN 359 far 0 85 0 - 7.0-9.9 HG3 GLN 64 - H GLN 59 far 0 100 0 - 7.8-11.3 HG2 GLU 113 - H GLN 59 far 0 85 0 - 9.7-13.1 Violated in 0 structures by 0.00 A. Peak 836 from n15no.peaks (2.23, 8.49, 118.12 ppm; 3.61 A increased from 3.40 A): 2 out of 3 assignments used, quality = 0.70: HG2 PRO 58 + H GLN 59 OK 59 60 100 98 1.7-3.5 2.3/834=55, 2.3/832=51, 1621/8135=41, 5.0=37...(14) HG2 PRO 58 + H GLN 359 OK 28 60 63 75 3.1-6.1 8255/3.9=19, 2.3/2176=18, 2.3/2172=18, 1.8/2166=18...(9) HG3 GLU 113 - H GLN 359 far 0 99 0 - 6.7-9.9 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 12 assignments used, quality = 0.92: QB GLN 59 + H GLN 59 OK 92 95 100 97 2.3-2.9 3.2=76, 2.5/835=34, 2.5/2219=26, 2212/4.7=21...(20) QB GLN 59 - H GLN 359 far 0 95 0 - 3.2-6.8 HB2 PRO 112 - H GLN 359 far 0 71 0 - 4.6-7.6 HB2 GLU 60 - H GLN 59 far 0 100 0 - 4.6-5.5 HB2 GLU 60 - H GLN 359 far 0 100 0 - 6.9-9.3 HB2 LEU 118 - H GLN 359 far 0 100 0 - 7.4-10.5 HB2 PRO 112 - H GLN 59 far 0 71 0 - 7.6-10.1 HG3 PRO 97 - H GLN 59 far 0 76 0 - 8.2-10.7 QB GLU 114 - H GLN 359 far 0 98 0 - 8.2-10.8 HG3 PRO 97 - H GLN 359 far 0 76 0 - 8.4-10.6 HG2 PRO 109 - H GLN 359 far 0 89 0 - 8.8-12.0 HB3 GLN 64 - H GLN 59 far 0 87 0 - 9.6-13.3 Violated in 0 structures by 0.00 A. Peak 838 from n15no.peaks (1.75, 8.49, 118.12 ppm; 4.88 A): 0 out of 6 assignments used, quality = 0.00: HB2 LEU 62 + H GLN 359 far 15 100 15 - 4.5-7.1 HB2 LEU 62 + H GLN 59 far 2 100 3 - 4.9-6.8 HG3 PRO 109 + H GLN 359 far 0 100 0 - 8.5-12.3 HG3 ARG 123 + H GLN 359 far 0 100 0 - 9.1-12.5 HG3 ARG 123 + H GLN 59 far 0 100 0 - 9.7-14.5 HG LEU 89 + H GLN 359 far 0 78 0 - 10.0-14.7 Violated in 13 structures by 0.33 A. Peak 839 from n15no.peaks (1.40, 8.49, 118.12 ppm; 4.91 A): 1 out of 4 assignments used, quality = 0.32: QB ALA 115 + H GLN 359 OK 32 99 35 92 4.3-6.5 4.6/8135=64, 180/133=28, 1691=21, 1685/3.2=19...(11) HG LEU 62 - H GLN 359 far 5 99 5 - 4.7-7.0 HG LEU 62 - H GLN 59 far 0 99 0 - 5.3-8.1 QB ALA 115 - H GLN 59 far 0 99 0 - 7.1-9.5 Violated in 12 structures by 0.75 A. Peak 840 from n15no.peaks (1.24, 8.49, 118.12 ppm; 4.20 A): 1 out of 2 assignments used, quality = 0.99: QB ALA 116 + H GLN 359 OK 99 99 100 100 1.6-3.1 8135=99, 1620/3.2=71, 1625/3.6=48, 1621/5.0=40...(28) QB ALA 116 - H GLN 59 far 0 99 0 - 4.6-7.0 Violated in 0 structures by 0.00 A. Peak 841 from n15no.peaks (0.97, 8.49, 118.12 ppm; 5.05 A): 1 out of 4 assignments used, quality = 0.87: QG2 VAL 119 + H GLN 359 OK 87 99 90 98 4.2-5.2 1758/5.6=51, 1760/5.6=49, 2140/3.9=31, 2131/3.9=29...(13) QG2 VAL 119 - H GLN 59 far 0 99 0 - 5.4-7.9 HG LEU 65 - H GLN 59 far 0 100 0 - 8.6-10.0 HG LEU 65 - H GLN 359 far 0 100 0 - 9.2-10.5 Violated in 3 structures by 0.03 A. Peak 842 from n15no.peaks (0.49, 8.49, 118.12 ppm; 5.25 A): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 62 + H GLN 359 OK 98 98 100 100 3.4-4.1 2.1/8218=94, ~8214=67, 8308=59, 2290/3.0=52...(23) QD1 LEU 62 + H GLN 59 OK 88 98 90 99 3.7-5.4 4.4/161=52, 2196/2.9=43, 2260/8218=37, 6.7/162=34...(22) 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 8 assignments used, quality = 0.65: HD3 PRO 58 + HE21 GLN 59 OK 65 65 100 99 1.9-3.4 866/1.7=61, 1.8/846=61, 3.7/845=42, 5.6/163=33...(14) HA GLU 113 - HE21 GLN 359 far 0 97 0 - 5.7-8.7 HD3 PRO 58 - HE21 GLN 359 far 0 65 0 - 6.2-9.7 HA VAL 104 - HE21 GLN 359 far 0 98 0 - 6.4-10.1 HA3 GLY 94 - HE21 GLN 359 far 0 100 0 - 7.0-8.8 HA LEU 62 - HE21 GLN 359 far 0 99 0 - 7.9-10.2 HD3 PRO 112 - HE21 GLN 359 far 0 87 0 - 7.9-10.4 HA LEU 62 - HE21 GLN 59 far 0 99 0 - 10.0-11.1 Violated in 0 structures by 0.00 A. Peak 844 from n15no.peaks (3.94, 7.62, 111.94 ppm; 4.32 A): 1 out of 7 assignments used, quality = 0.80: HA ALA 116 + HE21 GLN 359 OK 80 81 100 100 1.3-3.1 2.1/850=86, ~856=59, 3892/1.7=40, ~1656=40...(14) HA ALA 115 - HE21 GLN 359 far 7 98 8 - 4.2-7.2 HA GLN 59 - HE21 GLN 59 far 0 97 0 - 4.6-5.8 HA GLN 59 - HE21 GLN 359 far 0 97 0 - 5.2-8.7 HA ALA 116 - HE21 GLN 59 far 0 81 0 - 8.0-11.2 HA GLN 105 - HE21 GLN 359 far 0 63 0 - 8.6-12.2 HA LEU 89 - HE21 GLN 359 far 0 97 0 - 8.8-11.4 Violated in 0 structures by 0.00 A. Peak 845 from n15no.peaks (4.22, 7.62, 111.94 ppm; 5.32 A increased from 5.01 A): 1 out of 8 assignments used, quality = 0.88: HA2 GLY 57 + HE21 GLN 59 OK 88 97 95 96 3.4-5.4 3.7/843=74, 2147/846=65, 831/163=54, 1624/1658=10 HA GLU 60 - HE21 GLN 59 poor 20 100 20 - 5.1-7.6 HA ALA 117 - HE21 GLN 359 far 0 78 0 - 6.0-7.6 HA LEU 118 - HE21 GLN 359 far 0 65 0 - 6.9-9.5 HA2 GLY 57 - HE21 GLN 359 far 0 97 0 - 7.2-11.1 HA GLU 53 - HE21 GLN 359 far 0 93 0 - 7.5-12.1 HA GLU 60 - HE21 GLN 359 far 0 100 0 - 8.8-11.9 HA GLU 53 - HE21 GLN 59 far 0 93 0 - 9.5-11.5 Violated in 4 structures by 0.03 A. Peak 846 from n15no.peaks (4.10, 7.62, 111.94 ppm; 5.07 A): 1 out of 6 assignments used, quality = 0.97: HD2 PRO 58 + HE21 GLN 59 OK 97 100 98 100 3.5-4.9 1.8/843=93, ~866=68, ~2162=62, 832/163=59...(11) HD2 PRO 58 - HE21 GLN 359 far 2 100 3 - 4.9-9.3 HA TYR 52 - HE21 GLN 359 far 0 100 0 - 5.4-9.7 HA GLU 114 - HE21 GLN 359 far 0 98 0 - 7.0-10.1 HA TYR 52 - HE21 GLN 59 far 0 100 0 - 7.1-8.7 HA ALA 63 - HE21 GLN 59 far 0 100 0 - 8.2-10.7 Violated in 2 structures by 0.04 A. Peak 847 from n15no.peaks (2.76, 7.62, 111.94 ppm; 5.50 A increased from 5.19 A): 1 out of 2 assignments used, quality = 0.29: QB TYR 52 + HE21 GLN 359 OK 29 83 65 53 2.6-6.6 1749/3350=37, 2061/3428=14, 2059/8163=13 QB TYR 52 - HE21 GLN 59 far 0 83 0 - 5.8-7.5 Violated in 8 structures by 0.26 A. Peak 848 from n15no.peaks (2.08, 7.62, 111.94 ppm; 4.15 A increased from 3.91 A): 1 out of 12 assignments used, quality = 0.63: QB GLN 59 + HE21 GLN 59 OK 63 63 100 100 3.1-4.0 3.9=100 HB3 PRO 58 - HE21 GLN 359 poor 17 99 30 57 2.8-5.9 8254/1.7=15, 2176/163=14, 2138/850=14, ~8260=11...(8) HB3 PRO 58 - HE21 GLN 59 far 2 99 3 - 4.1-6.0 HG3 GLN 101 - HE21 GLN 359 far 0 60 0 - 5.6-8.3 QB GLN 59 - HE21 GLN 359 far 0 63 0 - 5.7-9.6 HB2 PRO 112 - HE21 GLN 359 far 0 90 0 - 5.8-7.6 HB2 GLN 101 - HE21 GLN 359 far 0 71 0 - 5.8-7.2 HG3 PRO 97 - HE21 GLN 359 far 0 87 0 - 6.3-9.2 HG2 PRO 109 - HE21 GLN 359 far 0 73 0 - 6.5-9.6 QB GLN 105 - HE21 GLN 359 far 0 95 0 - 8.6-11.5 HG3 PRO 97 - HE21 GLN 59 far 0 87 0 - 9.1-12.4 HB2 PRO 112 - HE21 GLN 59 far 0 90 0 - 9.6-12.6 Violated in 1 structures by 0.00 A. Peak 849 from n15no.peaks (1.53, 7.62, 111.94 ppm; 5.24 A increased from 4.41 A): 1 out of 4 assignments used, quality = 0.92: HB2 LEU 96 + HE21 GLN 359 OK 92 98 95 99 4.0-5.2 3.1/3350=51, ~3347=48, 1.8/851=47, ~3353=39...(10) QB ALA 63 - HE21 GLN 59 far 0 93 0 - 5.7-8.1 QB ALA 117 - HE21 GLN 359 far 0 95 0 - 5.9-7.5 QB ALA 63 - HE21 GLN 359 far 0 93 0 - 8.4-10.9 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 5 assignments used, quality = 0.98: QB ALA 116 + HE21 GLN 359 OK 98 99 100 100 2.0-3.4 856/1.7=71, 2.1/844=54, 1620/3.9=46, 2206/3.5=43...(20) QB ALA 116 - HE21 GLN 59 far 0 99 0 - 5.9-8.6 QG2 THR 56 - HE21 GLN 59 far 0 63 0 - 6.3-8.7 QG2 THR 56 - HE21 GLN 359 far 0 63 0 - 6.9-11.5 HG3 GLN 91 - HE21 GLN 359 far 0 73 0 - 9.0-11.6 Violated in 0 structures by 0.00 A. Peak 851 from n15no.peaks (0.90, 7.62, 111.94 ppm; 4.94 A): 2 out of 9 assignments used, quality = 0.73: HB3 LEU 96 + HE21 GLN 359 OK 51 87 60 99 4.2-5.5 1.8/849=73, 3.1/3350=46, ~3347=44, ~3353=35...(9) QD1 ILE 100 + HE21 GLN 359 OK 44 78 100 56 3.3-4.7 3472/3350=34, 2731/3428=21, 3487/1.7=15 QG2 ILE 100 - HE21 GLN 359 far 0 100 0 - 5.5-6.9 QD2 LEU 118 - HE21 GLN 359 far 0 95 0 - 6.2-8.9 QD1 ILE 100 - HE21 GLN 59 far 0 78 0 - 7.0-9.5 QG1 VAL 88 - HE21 GLN 359 far 0 100 0 - 7.1-9.2 QG2 ILE 100 - HE21 GLN 59 far 0 100 0 - 9.0-11.9 QG1 VAL 88 - HE21 GLN 59 far 0 100 0 - 9.2-11.1 HB3 LEU 96 - HE21 GLN 59 far 0 87 0 - 9.3-13.0 Violated in 0 structures by 0.00 A. Peak 852 from n15no.peaks (0.50, 7.62, 111.94 ppm; 5.50 A increased from 4.94 A): 1 out of 2 assignments used, quality = 0.67: QD1 LEU 62 + HE21 GLN 359 OK 67 90 75 99 4.3-5.9 857/1.7=61, ~8211=58, 2276/3.5=56, 2207/3.5=46...(9) QD1 LEU 62 - HE21 GLN 59 far 0 90 0 - 5.7-7.5 Violated in 8 structures by 0.06 A. Peak 853 from n15no.peaks (0.28, 7.62, 111.94 ppm; 5.15 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 62 + HE21 GLN 359 far 10 99 10 - 4.7-8.0 QD2 LEU 62 + HE21 GLN 59 far 0 99 0 - 6.8-8.8 Violated in 18 structures by 1.46 A. Peak 854 from n15no.peaks (2.10, 6.91, 111.94 ppm; 4.68 A increased from 4.41 A): 3 out of 14 assignments used, quality = 0.99: QB GLN 59 + HE22 GLN 59 OK 93 93 100 100 1.6-4.5 3.9=100 HB3 PRO 58 + HE22 GLN 59 OK 76 81 95 100 3.2-4.7 3.0/866=65, ~843=49, 8254=48, ~846=43...(14) HB3 PRO 58 + HE22 GLN 359 OK 37 81 60 77 2.6-6.1 8254=21, 1.8/8260=19, 2140/3976=19, 848/1.7=17...(10) HB2 GLU 60 - HE22 GLN 59 poor 16 57 48 60 4.2-5.7 8137/1656=22, 2250/6.6=20, 7.0/164=18, 5.7/867=18 QB GLN 59 - HE22 GLN 359 far 9 93 10 - 4.4-8.8 HB2 PRO 112 - HE22 GLN 359 far 5 100 5 - 4.8-7.8 HB2 LEU 118 - HE22 GLN 359 far 0 71 0 - 6.2-8.5 HG3 PRO 97 - HE22 GLN 359 far 0 100 0 - 7.4-10.1 HG2 PRO 109 - HE22 GLN 359 far 0 97 0 - 7.5-10.0 QB GLU 114 - HE22 GLN 359 far 0 87 0 - 7.5-9.2 HB2 GLU 60 - HE22 GLN 359 far 0 57 0 - 8.0-11.0 HG3 PRO 97 - HE22 GLN 59 far 0 100 0 - 8.9-11.6 QB GLN 105 - HE22 GLN 359 far 0 100 0 - 9.3-12.2 HB2 PRO 112 - HE22 GLN 59 far 0 100 0 - 9.5-11.6 Violated in 0 structures by 0.00 A. Peak 855 from n15no.peaks (1.49, 6.91, 111.94 ppm; 4.63 A): 0 out of 2 assignments used, quality = 0.00: QB ALA 117 + HE22 GLN 359 far 0 63 0 - 5.7-6.7 HB3 LEU 118 + HE22 GLN 359 far 0 63 0 - 7.9-9.9 Violated in 20 structures by 1.50 A. Peak 856 from n15no.peaks (1.25, 6.91, 111.94 ppm; 3.81 A): 1 out of 5 assignments used, quality = 0.99: QB ALA 116 + HE22 GLN 359 OK 99 99 100 100 1.5-2.1 850/1.7=77, 1656=63, 1620/3.9=49, 2206/3.5=45...(24) QG2 THR 56 - HE22 GLN 59 far 0 63 0 - 5.6-7.4 QB ALA 116 - HE22 GLN 59 far 0 99 0 - 6.0-7.8 QG2 THR 56 - HE22 GLN 359 far 0 63 0 - 8.0-11.3 HG3 GLN 91 - HE22 GLN 359 far 0 73 0 - 9.4-11.2 Violated in 0 structures by 0.00 A. Peak 857 from n15no.peaks (0.48, 6.91, 111.94 ppm; 5.38 A increased from 4.78 A): 2 out of 2 assignments used, quality = 0.94: QD1 LEU 62 + HE22 GLN 359 OK 92 100 93 100 3.8-5.6 852/1.7=70, 2276/3.5=60, ~8211=56, 2207/3.5=35...(13) QD1 LEU 62 + HE22 GLN 59 OK 21 100 30 71 4.7-7.3 2196/5.5=28, 2207/3.5=22, 2275/3.9=20, 2276/3.5=19...(6) 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 8 assignments used, quality = 0.97: HA GLN 59 + H GLU 60 OK 97 97 100 100 3.4-3.6 3.6=100 HA PRO 112 - H GLU 360 far 0 95 0 - 4.2-7.1 HA GLN 59 - H GLU 360 far 0 97 0 - 4.3-7.3 HA PHE 92 - H GLU 360 far 0 68 0 - 6.8-9.1 HA PHE 92 - H GLU 60 far 0 68 0 - 7.0-9.5 HB3 SER 111 - H GLU 360 far 0 65 0 - 8.1-11.0 HA PRO 112 - H GLU 60 far 0 95 0 - 8.2-12.7 QA GLY 121 - H GLU 360 far 0 97 0 - 9.3-11.6 Violated in 0 structures by 0.00 A. Peak 859 from n15no.peaks (3.82, 8.58, 122.04 ppm; 4.98 A): 2 out of 8 assignments used, quality = 0.96: HD3 PRO 58 + H GLU 60 OK 95 99 100 96 3.6-4.7 834/4.7=59, 4.8/398=43, 1764/865=39, 7.1/2212=34...(8) HA GLU 113 + H GLU 360 OK 24 71 90 38 1.9-5.2 7.5/864=25, 8158=10, 3824/959=3, 490/2251=3 HD3 PRO 112 - H GLU 360 far 0 89 0 - 7.1-9.8 HD2 PRO 97 - H GLU 60 far 0 100 0 - 7.1-9.4 HD3 PRO 58 - H GLU 360 far 0 99 0 - 7.8-11.1 HA GLU 54 - H GLU 60 far 0 99 0 - 8.6-9.9 HD2 PRO 97 - H GLU 360 far 0 100 0 - 8.9-11.9 HA VAL 104 - H GLU 360 far 0 68 0 - 9.8-12.0 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 8 assignments used, quality = 0.00: HG2 GLU 60 + H GLU 60 far 7 73 10 - 2.3-4.5 HG3 GLU 60 + H GLU 60 far 0 63 0 - 3.6-4.7 HB2 PRO 58 + H GLU 60 far 0 97 0 - 4.2-6.5 HB2 PRO 58 + H GLU 360 far 0 97 0 - 4.4-8.7 HG2 GLU 114 + H GLU 360 far 0 99 0 - 7.5-10.7 HG2 GLU 60 + H GLU 360 far 0 73 0 - 8.8-13.8 HG2 GLN 101 + H GLU 360 far 0 99 0 - 9.1-11.2 HG2 GLN 101 + H GLU 60 far 0 99 0 - 9.8-12.6 Violated in 18 structures by 0.18 A. Peak 861 from n15no.peaks (2.12, 8.58, 122.04 ppm; 2.94 A): 2 out of 12 assignments used, quality = 0.96: HB2 GLU 60 + H GLU 60 OK 93 98 98 97 2.1-2.6 2250=67, 1.8/862=56, 4.1/172=29, 3.0/2245=24...(11) QB GLN 59 + H GLU 60 OK 48 99 55 88 2.0-3.5 2212=58, 837/4.7=23, 2.5/2224=16, 6.0/862=12...(12) HB2 PRO 112 - H GLU 360 far 0 85 0 - 3.5-6.2 QB GLN 59 - H GLU 360 far 0 99 0 - 4.0-8.3 QB GLU 114 - H GLU 360 far 0 100 0 - 6.2-8.9 HB3 GLN 64 - H GLU 60 far 0 73 0 - 7.1-10.7 HB2 LEU 118 - H GLU 360 far 0 100 0 - 7.8-9.8 HB2 PRO 112 - H GLU 60 far 0 85 0 - 8.3-11.8 HG2 PRO 109 - H GLU 360 far 0 97 0 - 8.7-10.8 HG3 PRO 97 - H GLU 60 far 0 89 0 - 8.9-11.3 HB2 GLU 60 - H GLU 360 far 0 98 0 - 9.4-12.0 QB GLU 67 - H GLU 60 far 0 100 0 - 9.5-12.9 Violated in 0 structures by 0.00 A. Peak 862 from n15no.peaks (1.99, 8.58, 122.04 ppm; 3.31 A increased from 3.12 A): 1 out of 8 assignments used, quality = 0.91: HB3 GLU 60 + H GLU 60 OK 91 97 95 100 2.3-3.6 2251=85, 1.8/2250=65, 4.1/172=38, 3.0/2245=33...(13) HB2 GLU 113 - H GLU 360 far 0 76 0 - 4.8-8.1 HB2 GLU 53 - H GLU 60 far 0 83 0 - 8.1-10.2 HB2 PRO 109 - H GLU 360 far 0 100 0 - 8.2-10.9 HB VAL 104 - H GLU 360 far 0 63 0 - 8.7-11.0 QB ARG 123 - H GLU 360 far 0 83 0 - 9.4-11.4 QB GLU 54 - H GLU 60 far 0 73 0 - 9.9-10.7 HB3 GLU 60 - H GLU 360 far 0 97 0 - 10.0-12.7 Violated in 1 structures by 0.02 A. Peak 863 from n15no.peaks (1.56, 8.58, 122.04 ppm; 5.00 A increased from 4.44 A): 1 out of 6 assignments used, quality = 0.91: QB ALA 63 + H GLU 60 OK 91 99 93 99 3.5-5.1 2225/3.0=94, ~389=45, 5.9/171=40, 6.5/1671=33...(7) QB ALA 63 - H GLU 360 far 0 99 0 - 7.3-11.0 HB2 LEU 96 - H GLU 360 far 0 96 0 - 7.5-9.9 HB2 LEU 96 - H GLU 60 far 0 96 0 - 8.3-11.4 HG12 ILE 100 - H GLU 360 far 0 81 0 - 8.9-10.7 HG12 ILE 100 - H GLU 60 far 0 81 0 - 9.7-12.6 Violated in 1 structures by 0.01 A. Peak 864 from n15no.peaks (1.43, 8.58, 122.04 ppm; 5.50 A increased from 4.66 A): 1 out of 3 assignments used, quality = 0.26: QB ALA 115 + H GLU 360 OK 26 63 90 46 4.4-5.7 1685/2212=13, 3.6/959=10, 1691/4.6=9, 1679/3359=9...(7) QB ALA 55 - H GLU 60 far 0 100 0 - 7.8-9.5 QB ALA 115 - H GLU 60 far 0 63 0 - 8.6-11.0 Violated in 3 structures by 0.01 A. Peak 865 from n15no.peaks (1.28, 8.58, 122.04 ppm; 5.08 A increased from 4.51 A): 1 out of 4 assignments used, quality = 0.85: QG2 THR 56 + H GLU 60 OK 85 100 85 100 3.3-5.3 1776=99, 1767/862=88, 2236/2250=72, 894/172=65...(10) HG3 GLN 91 - H GLU 60 far 0 100 0 - 8.4-11.0 QG2 THR 56 - H GLU 360 far 0 100 0 - 8.9-13.3 HG3 GLN 91 - H GLU 360 far 0 100 0 - 9.0-11.7 Violated in 4 structures by 0.03 A. Peak 866 from n15no.peaks (3.80, 6.91, 111.94 ppm; 4.67 A): 1 out of 14 assignments used, quality = 0.94: HD3 PRO 58 + HE22 GLN 59 OK 94 95 100 100 1.6-2.8 843/1.7=73, 2162=58, ~846=53, 2156/3976=37...(17) HA GLU 113 - HE22 GLN 359 far 0 100 0 - 4.8-7.6 HD2 PRO 97 - HE22 GLN 359 far 0 90 0 - 5.9-8.5 HD3 PRO 58 - HE22 GLN 359 far 0 95 0 - 6.5-9.1 HD2 PRO 97 - HE22 GLN 59 far 0 90 0 - 7.4-9.8 HD3 PRO 112 - HE22 GLN 359 far 0 100 0 - 7.4-10.8 HA LEU 62 - HE22 GLN 359 far 0 81 0 - 7.6-10.2 HA GLU 54 - HE22 GLN 59 far 0 60 0 - 7.8-9.9 HA VAL 104 - HE22 GLN 359 far 0 100 0 - 8.0-10.4 HA3 GLY 94 - HE22 GLN 359 far 0 93 0 - 8.5-9.5 HA LEU 62 - HE22 GLN 59 far 0 81 0 - 8.5-10.6 HA GLU 113 - HE22 GLN 59 far 0 100 0 - 9.7-12.6 HA GLU 54 - HE22 GLN 359 far 0 60 0 - 9.8-13.7 HA2 GLY 110 - HE22 GLN 359 far 0 89 0 - 9.8-14.3 Violated in 0 structures by 0.00 A. Peak 867 from n15no.peaks (3.96, 6.91, 111.94 ppm; 5.50 A increased from 4.59 A): 3 out of 8 assignments used, quality = 0.90: HA GLN 59 + HE22 GLN 59 OK 77 100 78 100 3.2-5.7 5.5=99, ~163=64, 2.9/164=58, ~165=38...(12) HA GLN 59 + HE22 GLN 359 OK 38 100 50 75 4.1-8.1 1316/3.5=26, 2196/857=24, 4.9/8260=15, 130/3.9=14...(8) HA PRO 112 + HE22 GLN 359 OK 26 83 45 69 4.0-7.4 3745/857=33, 3805/965=25, 3742/1687=15, 2204/3.5=13...(6) HA ALA 115 - HE22 GLN 359 poor 19 76 25 - 4.8-7.0 QA GLY 121 - HE22 GLN 359 far 0 89 0 - 8.4-10.7 HA LEU 89 - HE22 GLN 359 far 0 73 0 - 8.7-11.3 HA GLN 105 - HE22 GLN 359 far 0 93 0 - 9.7-12.5 HA PRO 112 - HE22 GLN 59 far 0 83 0 - 9.8-12.7 Violated in 0 structures by 0.00 A. Peak 868 from n15no.peaks (4.24, 6.91, 111.94 ppm; 4.84 A): 0 out of 6 assignments used, quality = 0.00: HA GLU 60 + HE22 GLN 59 far 16 90 18 - 4.7-6.2 HA ALA 117 + HE22 GLN 359 far 0 100 0 - 5.6-6.6 HA THR 56 + HE22 GLN 59 far 0 93 0 - 6.8-8.6 HA GLU 60 + HE22 GLN 359 far 0 90 0 - 8.6-11.3 HA GLU 53 + HE22 GLN 59 far 0 99 0 - 8.7-10.4 HA GLU 53 + HE22 GLN 359 far 0 99 0 - 9.1-12.5 Violated in 13 structures by 0.20 A. Peak 869 from n15no.peaks (7.04, 7.79, 121.29 ppm; 5.09 A): 2 out of 5 assignments used, quality = 1.00: QD PHE 50 + H ALA 61 OK 95 96 100 100 3.3-5.0 277/2.9=84, ~71=61, ~2258=57, ~3663=55...(9) QE PHE 92 + H ALA 361 OK 91 95 100 96 3.1-4.7 ~8145=65, 130=54, 132/177=38, 111/6.9=21...(9) QE PHE 92 - H ALA 61 far 7 95 8 - 4.6-7.5 HD2 HIS 51 - H ALA 61 far 0 100 0 - 5.2-7.3 QD PHE 50 - H ALA 361 far 0 96 0 - 9.7-11.7 Violated in 0 structures by 0.00 A. Peak 870 from n15no.peaks (6.84, 7.79, 121.29 ppm; 5.50 A increased from 4.86 A): 1 out of 3 assignments used, quality = 0.45: QD TYR 52 + H ALA 61 OK 45 60 85 88 4.8-5.8 ~1602=58, 42/872=42, 248/894=38, 8.3/869=14 HE22 GLN 64 - H ALA 61 far 0 71 0 - 6.9-8.6 QD TYR 52 - H ALA 361 far 0 60 0 - 7.4-9.8 Violated in 3 structures by 0.02 A. Peak 871 from n15no.peaks (6.54, 7.79, 121.29 ppm; 4.72 A): 0 out of 2 assignments used, quality = 0.00: QE TYR 52 + H ALA 61 far 0 100 0 - 6.4-7.5 QE TYR 52 + H ALA 361 far 0 100 0 - 8.1-10.9 Violated in 20 structures by 2.12 A. Peak 872 from n15no.peaks (4.62, 7.79, 121.29 ppm; 4.92 A increased from 4.38 A): 1 out of 2 assignments used, quality = 0.92: HA PRO 58 + H ALA 61 OK 92 95 98 100 3.8-4.9 1605/2.9=89, 875/177=67, 3.5/162=54, 6.9/174=35...(7) HA PRO 58 - H ALA 361 far 0 95 0 - 7.3-9.5 Violated in 2 structures by 0.00 A. Peak 873 from n15no.peaks (4.31, 7.79, 121.29 ppm; 3.37 A): 1 out of 3 assignments used, quality = 0.99: HA ALA 61 + H ALA 61 OK 99 99 100 100 2.6-2.9 2.9=100 HB THR 56 - H ALA 61 far 0 85 0 - 4.3-7.5 HB2 SER 111 - H ALA 361 far 0 100 0 - 8.5-11.6 Violated in 0 structures by 0.00 A. Peak 874 from n15no.peaks (4.28, 8.12, 116.72 ppm; 3.97 A): 0 out of 3 assignments used, quality = 0.00: HB THR 56 + H LEU 62 far 0 99 0 - 7.2-9.4 HA THR 56 + H LEU 62 far 0 60 0 - 7.5-10.2 HB2 SER 111 + H LEU 362 far 0 65 0 - 8.8-11.8 Violated in 20 structures by 3.39 A. Peak 875 from n15no.peaks (4.62, 8.12, 116.72 ppm; 4.82 A): 1 out of 2 assignments used, quality = 0.21: HA PRO 58 + H LEU 62 OK 21 95 23 100 3.8-6.6 1605/882=85, 872/177=63, 3.5/161=48, 5.3/2215=48...(10) HA PRO 58 - H LEU 362 far 0 95 0 - 7.4-9.3 Violated in 15 structures by 0.86 A. Peak 876 from n15no.peaks (4.10, 8.12, 116.72 ppm; 5.02 A increased from 4.23 A): 1 out of 7 assignments used, quality = 1.00: HA ALA 63 + H LEU 62 OK 100 100 100 100 4.5-5.0 3.0/176=95, 5.8=63, 6.0/883=49, 6.0/885=46...(11) HA TYR 52 - H LEU 62 far 2 100 3 - 5.1-6.8 HA ALA 63 - H LEU 362 far 0 100 0 - 5.5-8.2 HD2 PRO 58 - H LEU 62 far 0 96 0 - 7.0-9.0 HA GLN 64 - H LEU 62 far 0 89 0 - 7.0-7.8 HD2 PRO 58 - H LEU 362 far 0 96 0 - 8.7-10.6 HA GLU 114 - H LEU 362 far 0 90 0 - 8.8-11.3 Violated in 2 structures by 0.00 A. Peak 877 from n15no.peaks (3.97, 8.12, 116.72 ppm; 3.62 A): 1 out of 8 assignments used, quality = 0.92: HA GLN 59 + H LEU 62 OK 92 97 98 98 2.9-3.7 2215=69, 3.6/175=32, 2.9/161=27, 2216/176=26...(17) HA PHE 92 - H LEU 62 poor 20 68 38 77 2.9-5.0 2394/887=25, ~428=19, 3228/4.4=18, 3.7/186=14...(12) HA GLN 59 - H LEU 362 far 2 97 3 - 3.7-5.8 HA PRO 112 - H LEU 362 far 0 95 0 - 5.3-8.4 HA PRO 112 - H LEU 62 far 0 95 0 - 6.4-8.4 HA PHE 92 - H LEU 362 far 0 68 0 - 7.1-8.5 HA GLN 91 - H LEU 62 far 0 100 0 - 7.4-9.7 HB3 SER 111 - H LEU 362 far 0 65 0 - 10.0-12.3 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 12 assignments used, quality = 0.93: HA LEU 62 + H LEU 62 OK 93 93 100 100 2.9-2.9 3.0=100 HA GLU 113 - H LEU 362 far 0 100 0 - 4.5-6.9 HA LEU 62 - H LEU 362 far 0 93 0 - 5.9-8.5 HD3 PRO 58 - H LEU 62 far 0 83 0 - 6.7-8.1 HD3 PRO 112 - H LEU 62 far 0 97 0 - 7.0-10.7 HA3 GLY 94 - H LEU 62 far 0 99 0 - 7.1-9.2 HD3 PRO 112 - H LEU 362 far 0 97 0 - 7.4-9.9 HA ARG 66 - H LEU 62 far 0 100 0 - 8.0-9.8 HD2 PRO 97 - H LEU 62 far 0 76 0 - 8.1-10.2 HA GLU 113 - H LEU 62 far 0 100 0 - 8.2-10.8 HD3 PRO 58 - H LEU 362 far 0 83 0 - 8.4-9.7 HA ARG 66 - H LEU 362 far 0 100 0 - 9.0-12.0 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): 0 out of 2 assignments used, quality = 0.00: HG2 GLN 64 + H LEU 62 far 2 100 3 - 5.4-6.9 HG2 GLN 64 + H LEU 362 far 0 100 0 - 9.9-12.0 Violated in 20 structures by 0.69 A. Peak 880 from n15no.peaks (2.46, 8.12, 116.72 ppm; 5.28 A increased from 4.45 A): 1 out of 6 assignments used, quality = 0.74: HG3 GLN 59 + H LEU 362 OK 74 99 83 91 3.2-5.7 8211/4.8=64, 2207/4.8=35, 2.5/2214=30, 1316/2215=22...(8) HG3 GLN 64 - H LEU 62 far 7 71 10 - 5.2-7.5 HG2 GLU 113 - H LEU 362 far 2 99 3 - 5.1-7.7 HG3 GLN 59 - H LEU 62 far 2 99 3 - 5.4-6.9 HG2 GLU 113 - H LEU 62 far 0 99 0 - 9.1-11.7 QB GLU 90 - H LEU 62 far 0 93 0 - 9.8-11.7 Violated in 4 structures by 0.05 A. Peak 881 from n15no.peaks (2.12, 8.12, 116.72 ppm; 5.03 A increased from 4.02 A): 3 out of 9 assignments used, quality = 1.00: QB GLN 59 + H LEU 62 OK 99 99 100 100 4.0-5.1 2.5/2215=89, 2212/175=62, 2214=61, 837/161=57...(16) QB GLN 59 + H LEU 362 OK 59 99 65 92 2.3-6.9 2.5/880=67, 2214=38, 2275/4.8=21, 8210/4.8=19...(11) HB2 PRO 112 + H LEU 362 OK 37 85 45 97 3.6-6.2 897/4.6=58, 8264/4.8=58, 8265/4.8=55, 3792/889=31...(10) HB2 GLU 60 - H LEU 62 far 15 98 15 - 4.6-6.1 HB2 PRO 112 - H LEU 62 far 0 85 0 - 5.7-7.8 HB3 GLN 64 - H LEU 62 far 0 73 0 - 7.2-8.5 QB GLU 67 - H LEU 62 far 0 100 0 - 7.8-10.4 HB2 GLU 60 - H LEU 362 far 0 98 0 - 8.3-11.5 QB GLU 114 - H LEU 362 far 0 100 0 - 9.2-11.4 Violated in 0 structures by 0.00 A. Peak 882 from n15no.peaks (1.90, 8.12, 116.72 ppm; 3.10 A): 1 out of 8 assignments used, quality = 0.99: QB ALA 61 + H LEU 62 OK 99 100 100 99 2.2-2.9 1670=86, 2.9/177=50, 1603/3.0=28, 5.6/883=17...(21) HB3 PRO 112 - H LEU 62 far 0 97 0 - 4.7-7.8 HB3 PRO 112 - H LEU 362 far 0 97 0 - 4.8-7.7 HB3 GLU 113 - H LEU 362 far 0 81 0 - 5.2-8.8 HG LEU 96 - H LEU 62 far 0 76 0 - 6.0-9.6 QB ALA 61 - H LEU 362 far 0 100 0 - 6.2-8.4 HG LEU 96 - H LEU 362 far 0 76 0 - 8.8-11.6 HB3 GLU 113 - H LEU 62 far 0 81 0 - 9.1-13.0 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 4 assignments used, quality = 0.96: HB2 LEU 62 + H LEU 62 OK 96 99 100 97 2.1-2.7 1.8/885=55, 4.0=49, 899/176=31, 3.0/2300=28...(16) HB2 LEU 62 - H LEU 362 far 0 99 0 - 3.8-6.9 QB ARG 48 - H LEU 62 far 0 76 0 - 9.1-11.0 HG LEU 89 - H LEU 362 far 0 63 0 - 9.2-13.9 Violated in 0 structures by 0.00 A. Peak 884 from n15no.peaks (1.39, 8.12, 116.72 ppm; 3.15 A): 0 out of 5 assignments used, quality = 0.00: HG LEU 62 + H LEU 62 far 15 100 15 - 2.8-4.8 HG LEU 62 + H LEU 362 far 0 100 0 - 3.7-6.0 QB ALA 115 + H LEU 62 far 0 95 0 - 7.0-8.1 QB ALA 115 + H LEU 362 far 0 95 0 - 7.1-8.4 HB3 LEU 93 + H LEU 62 far 0 76 0 - 8.0-10.5 Violated in 17 structures by 0.48 A. Peak 885 from n15no.peaks (1.33, 8.12, 116.72 ppm; 3.69 A increased from 3.28 A): 1 out of 5 assignments used, quality = 0.90: HB3 LEU 62 + H LEU 62 OK 90 90 100 100 2.8-3.7 1.8/883=86, 4.0=77, 3.0/2300=40, 4.6/176=40...(16) HB3 LEU 62 - H LEU 362 far 2 90 3 - 3.4-7.1 HB3 LEU 65 - H LEU 62 far 0 85 0 - 6.6-7.3 HB3 LEU 65 - H LEU 362 far 0 85 0 - 8.9-11.6 HB3 LEU 89 - H LEU 362 far 0 100 0 - 9.5-12.4 Violated in 1 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): 2 out of 4 assignments used, quality = 0.85: QG1 VAL 88 + H LEU 62 OK 70 98 73 99 3.6-6.2 8207/4.4=64, 2270/4.4=57, 8197/4.0=48, 2288/2300=45...(10) QG1 VAL 88 + H LEU 362 OK 49 98 55 91 4.3-6.3 150/186=33, 2270/889=32, 8205/4.6=24, 8207/888=24...(10) HB3 LEU 96 - H LEU 62 far 0 100 0 - 8.6-10.4 QD1 LEU 93 - H LEU 62 far 0 85 0 - 8.9-10.7 Violated in 0 structures by 0.00 A. Peak 887 from n15no.peaks (0.76, 8.12, 116.72 ppm; 4.89 A increased from 4.60 A): 1 out of 6 assignments used, quality = 0.93: QD1 LEU 65 + H LEU 62 OK 93 96 98 100 2.8-4.9 2399=45, 2368/3.0=43, ~2380=42, 2261/4.4=41...(19) QD1 LEU 65 - H LEU 362 far 0 96 0 - 5.4-7.3 QD2 LEU 89 - H LEU 362 far 0 63 0 - 6.5-10.9 QD2 LEU 89 - H LEU 62 far 0 63 0 - 8.4-10.4 QD1 LEU 87 - H LEU 62 far 0 68 0 - 8.7-12.1 QD1 LEU 87 - H LEU 362 far 0 68 0 - 9.5-11.9 Violated in 3 structures by 0.02 A. Peak 888 from n15no.peaks (0.29, 8.12, 116.72 ppm; 4.43 A increased from 3.73 A): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 62 + H LEU 62 OK 100 100 100 100 1.3-4.4 4.4=100 QD2 LEU 62 + H LEU 362 OK 62 100 63 100 2.5-5.1 8214/2215=60, 2.1/889=45, 8218/161=36, 2313=27...(26) Violated in 0 structures by 0.00 A. Peak 889 from n15no.peaks (0.49, 8.12, 116.72 ppm; 3.84 A): 2 out of 2 assignments used, quality = 0.98: QD1 LEU 62 + H LEU 362 OK 88 98 93 97 1.6-3.4 2304=34, 2290/2215=25, 2273/3.8=23, 146/3.0=22...(23) QD1 LEU 62 + H LEU 62 OK 81 98 83 100 1.4-4.1 4.4=68, 3.1/883=67, 3.1/885=58, 2.1/2300=51...(23) Violated in 0 structures by 0.00 A. Peak 890 from n15no.peaks (2.38, 7.79, 121.29 ppm; 4.81 A increased from 4.05 A): 2 out of 7 assignments used, quality = 0.81: HG2 GLU 60 + H ALA 61 OK 69 73 95 100 2.1-4.7 5.0=90, 138/4.1=58, 5.1/172=58, 2231/894=46...(8) HG3 GLU 60 + H ALA 61 OK 39 63 63 100 2.6-5.6 5.0=90, 1765/894=61, 5.1/172=58, 3.0/2249=56...(7) HB2 PRO 58 - H ALA 61 far 0 97 0 - 5.5-6.8 HB2 PRO 58 - H ALA 361 far 0 97 0 - 5.9-8.7 HG2 GLN 101 - H ALA 61 far 0 99 0 - 8.4-10.6 HG2 GLU 60 - H ALA 361 far 0 73 0 - 9.2-14.8 HG2 GLU 114 - H ALA 361 far 0 99 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 891 from n15no.peaks (2.12, 7.79, 121.29 ppm; 4.08 A increased from 3.44 A): 2 out of 10 assignments used, quality = 0.98: HB2 GLU 60 + H ALA 61 OK 97 100 98 100 2.4-4.0 4.1=100 QB GLN 59 + H ALA 61 OK 41 95 45 96 3.9-5.4 2212/172=63, 837/162=40, 5.4/872=28, 2214/177=26...(13) QB GLN 59 - H ALA 361 poor 13 95 35 39 2.7-8.7 2214/177=16, 8210/8217=13, 2213=10, 2275/7.3=5 HB2 PRO 112 - H ALA 361 far 5 71 8 - 3.8-7.1 HB3 GLN 64 - H ALA 61 far 0 87 0 - 6.8-8.9 HB2 PRO 112 - H ALA 61 far 0 71 0 - 7.6-9.7 QB GLU 114 - H ALA 361 far 0 98 0 - 8.2-10.2 HG3 PRO 97 - H ALA 61 far 0 76 0 - 8.7-10.9 QB GLU 67 - H ALA 61 far 0 100 0 - 8.7-11.9 HB2 GLU 60 - H ALA 361 far 0 100 0 - 9.1-13.2 Violated in 0 structures by 0.00 A. Peak 892 from n15no.peaks (1.90, 7.79, 121.29 ppm; 2.95 A): 1 out of 7 assignments used, quality = 1.00: QB ALA 61 + H ALA 61 OK 100 100 100 100 2.0-2.5 2.9=100 HB3 GLU 113 - H ALA 361 far 0 81 0 - 4.8-7.9 HB3 PRO 112 - H ALA 361 far 0 97 0 - 5.3-8.9 HG LEU 96 - H ALA 61 far 0 76 0 - 6.0-10.1 HB3 PRO 112 - H ALA 61 far 0 97 0 - 6.8-9.8 QB ALA 61 - H ALA 361 far 0 100 0 - 7.1-9.3 HG LEU 96 - H ALA 361 far 0 76 0 - 8.2-10.7 Violated in 0 structures by 0.00 A. Peak 893 from n15no.peaks (1.43, 7.79, 121.29 ppm; 3.96 A): 0 out of 3 assignments used, quality = 0.00: QB ALA 115 + H ALA 361 far 0 63 0 - 6.4-7.9 QB ALA 115 + H ALA 61 far 0 63 0 - 7.9-9.1 QB ALA 55 + H ALA 61 far 0 100 0 - 8.2-10.2 Violated in 20 structures by 2.66 A. Peak 894 from n15no.peaks (1.30, 7.79, 121.29 ppm; 4.33 A increased from 3.85 A): 1 out of 5 assignments used, quality = 0.85: QG2 THR 56 + H ALA 61 OK 85 95 90 99 2.7-4.7 1768/2.9=57, 1767/4.1=56, 2465/4.1=55, 1776/172=45...(10) HB3 LEU 62 - H ALA 61 far 0 87 0 - 4.6-6.7 HB3 LEU 62 - H ALA 361 far 0 87 0 - 4.9-8.9 HG3 GLN 91 - H ALA 61 far 0 89 0 - 5.8-8.5 HG3 GLN 91 - H ALA 361 far 0 89 0 - 9.2-11.8 Violated in 3 structures by 0.05 A. Peak 895 from n15no.peaks (2.72, 7.73, 121.10 ppm; 4.90 A): 1 out of 1 assignment used, quality = 0.87: HG2 GLN 64 + H ALA 63 OK 87 100 88 100 3.7-5.0 907/180=86, 2326/900=83, 2340/202=51, 159/6.4=40...(8) Violated in 1 structures by 0.01 A. Peak 896 from n15no.peaks (2.45, 7.73, 121.10 ppm; 5.33 A increased from 4.49 A): 1 out of 5 assignments used, quality = 0.74: HG2 GLU 113 + H ALA 363 OK 74 92 88 92 3.8-5.8 3841/2.9=72, 7.0/897=37, 3832/905=34, 3833/904=21...(6) HG3 GLN 59 - H ALA 63 far 15 100 15 - 5.2-8.5 HG3 GLN 59 - H ALA 363 far 5 100 5 - 5.3-8.2 QB GLU 90 - H ALA 363 far 0 81 0 - 9.5-12.0 QB GLU 90 - H ALA 63 far 0 81 0 - 10.0-11.8 Violated in 2 structures by 0.05 A. Peak 897 from n15no.peaks (2.12, 7.73, 121.10 ppm; 4.32 A increased from 4.06 A): 1 out of 11 assignments used, quality = 0.74: HB2 PRO 112 + H ALA 363 OK 74 85 98 90 1.9-4.4 8264/4.8=43, 8265/4.8=41, 3792/905=25, 7.0/896=20...(9) QB GLN 59 - H ALA 363 far 10 99 10 - 4.0-9.0 QB GLN 59 - H ALA 63 far 10 99 10 - 4.0-5.5 HB2 GLU 60 - H ALA 63 far 0 98 0 - 4.8-6.3 HB3 GLN 64 - H ALA 63 far 0 73 0 - 5.9-6.4 QB GLU 67 - H ALA 63 far 0 100 0 - 6.2-8.5 HB2 PRO 112 - H ALA 63 far 0 85 0 - 7.3-8.9 QB GLU 114 - H ALA 363 far 0 100 0 - 8.4-10.3 QB GLU 85 - H ALA 363 far 0 99 0 - 9.0-11.2 QG GLU 90 - H ALA 363 far 0 76 0 - 9.7-13.0 HB2 GLU 60 - H ALA 363 far 0 98 0 - 9.8-13.2 Violated in 3 structures by 0.01 A. Peak 899 from n15no.peaks (1.76, 7.73, 121.10 ppm; 4.31 A increased from 3.45 A): 1 out of 5 assignments used, quality = 0.96: HB2 LEU 62 + H ALA 63 OK 96 99 98 100 2.1-4.3 1878=93, 883/176=79, 5.9/900=37, 3.1/904=30...(12) HB2 LEU 62 - H ALA 363 far 12 99 13 - 3.6-6.9 HG LEU 89 - H ALA 363 far 0 63 0 - 7.4-11.8 QB LEU 84 - H ALA 363 far 0 100 0 - 8.2-10.4 QB ARG 48 - H ALA 63 far 0 76 0 - 9.2-10.9 Violated in 2 structures by 0.00 A. Peak 900 from n15no.peaks (1.56, 7.73, 121.10 ppm; 2.72 A): 1 out of 5 assignments used, quality = 0.89: QB ALA 63 + H ALA 63 OK 89 95 100 94 2.1-2.3 2.9=80, 911/180=34, 2225/389=23, 2326/895=14...(10) QG ARG 66 - H ALA 63 far 0 60 0 - 4.0-7.1 QB ALA 63 - H ALA 363 far 0 95 0 - 5.9-8.5 QG ARG 66 - H ALA 363 far 0 60 0 - 7.4-9.6 HB2 LEU 96 - H ALA 63 far 0 87 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 901 from n15no.peaks (1.32, 7.73, 121.10 ppm; 3.57 A): 0 out of 5 assignments used, quality = 0.00: HB3 LEU 62 + H ALA 63 far 7 98 8 - 2.5-4.6 HB3 LEU 62 + H ALA 363 far 2 98 3 - 2.9-6.6 HB3 LEU 65 + H ALA 63 far 0 68 0 - 5.8-6.4 HB3 LEU 89 + H ALA 363 far 0 97 0 - 7.5-10.0 HB3 LEU 65 + H ALA 363 far 0 68 0 - 8.3-10.9 Violated in 19 structures by 0.55 A. Peak 902 from n15no.peaks (1.32, 7.68, 121.10 ppm; 4.70 A): 0 out of 0 assignments used, quality = 0.00: Peak 904 from n15no.peaks (0.29, 7.73, 121.10 ppm; 4.73 A increased from 4.45 A): 2 out of 2 assignments used, quality = 0.99: QD2 LEU 62 + H ALA 63 OK 97 99 98 100 2.9-4.8 5.1=78, 3.1/899=71, 4.4/176=69, 779/3.6=58...(23) QD2 LEU 62 + H ALA 363 OK 74 99 75 100 1.4-5.4 2.1/8311=51, 3752/897=48, 8214/2216=42, 2311=35...(19) Violated in 0 structures by 0.00 A. Peak 905 from n15no.peaks (0.49, 7.73, 121.10 ppm; 4.44 A): 2 out of 2 assignments used, quality = 0.94: QD1 LEU 62 + H ALA 363 OK 88 98 90 100 1.8-3.9 8311=62, 3792/897=44, 889/176=37, 3832/896=32...(18) QD1 LEU 62 + H ALA 63 OK 51 98 53 100 2.8-5.1 5.1=65, 3.1/899=64, 4.4/176=62, 5.9/900=40...(17) Violated in 0 structures by 0.00 A. Peak 906 from n15no.peaks (0.74, 7.73, 121.10 ppm; 4.95 A): 1 out of 6 assignments used, quality = 0.90: QD1 LEU 65 + H ALA 63 OK 90 90 100 99 1.9-4.0 2.1/2406=64, 4.7/202=51, 2368/3.6=37, 2361/5.1=32...(14) QD2 LEU 89 - H ALA 363 far 10 100 10 - 4.8-9.0 QD1 LEU 65 - H ALA 363 far 5 90 5 - 4.9-7.3 QD1 LEU 87 - H ALA 63 far 0 100 0 - 7.8-11.3 QD1 LEU 87 - H ALA 363 far 0 100 0 - 8.5-10.3 QD2 LEU 89 - H ALA 63 far 0 100 0 - 9.6-11.0 Violated in 0 structures by 0.00 A. Peak 907 from n15no.peaks (2.72, 8.13, 118.48 ppm; 3.45 A): 1 out of 1 assignment used, quality = 0.97: HG2 GLN 64 + H GLN 64 OK 97 100 98 100 1.3-3.5 2339=99, 1.8/2351=68, 3.0/909=58, 159/3.0=52...(15) Violated in 1 structures by 0.00 A. Peak 908 from n15no.peaks (2.48, 8.13, 118.48 ppm; 3.51 A): 2 out of 7 assignments used, quality = 0.95: HG3 GLN 64 + H GLN 64 OK 92 100 93 100 2.0-4.2 2351=92, 1.8/907=74, 2334/909=63, 2335/2347=53...(16) HG2 GLU 113 + H GLN 364 OK 34 96 73 49 1.7-4.3 3841/1697=32, 896/4.6=9, 1339/3.0=8, 913/188=7 HG2 GLN 59 - H GLN 64 far 0 71 0 - 6.2-10.5 HG3 GLN 59 - H GLN 64 far 0 63 0 - 6.5-11.0 HG3 GLN 59 - H GLN 364 far 0 63 0 - 7.9-10.6 HG2 GLN 59 - H GLN 364 far 0 71 0 - 7.9-11.5 QB GLU 90 - H GLN 364 far 0 99 0 - 9.3-11.9 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 4 assignments used, quality = 0.99: HB2 GLN 64 + H GLN 64 OK 99 100 100 100 2.1-3.0 2343=68, 1.8/2347=58, 2334/2351=46, 3.0/907=46...(16) HB2 LEU 89 - H GLN 364 far 0 83 0 - 4.5-9.7 HG3 GLU 114 - H GLN 364 far 0 90 0 - 7.2-9.8 HG2 PRO 58 - H GLN 64 far 0 71 0 - 9.9-11.8 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 10 assignments used, quality = 1.00: HB3 GLN 64 + H GLN 64 OK 100 100 100 100 3.3-3.6 2347=100, 1.8/909=84, 1340/3.0=59, 3.0/907=59...(18) HB2 GLU 60 - H GLN 64 far 0 97 0 - 4.1-7.2 QB GLU 67 - H GLN 64 far 0 92 0 - 4.2-6.8 QB GLN 59 - H GLN 64 far 0 65 0 - 4.4-7.8 HB2 LEU 68 - H GLN 64 far 0 68 0 - 5.5-9.3 QB GLN 59 - H GLN 364 far 0 65 0 - 6.5-11.2 QB GLU 114 - H GLN 364 far 0 76 0 - 7.0-9.5 QB GLU 85 - H GLN 364 far 0 93 0 - 7.1-9.6 QG GLU 53 - H GLN 64 far 0 90 0 - 8.4-9.6 QG GLU 90 - H GLN 364 far 0 100 0 - 9.1-13.2 Violated in 0 structures by 0.00 A. Peak 911 from n15no.peaks (1.56, 8.13, 118.48 ppm; 3.09 A): 1 out of 2 assignments used, quality = 0.99: QB ALA 63 + H GLN 64 OK 99 99 100 100 1.6-2.2 1697=98, 900/180=49, 2326/907=29, 1698/181=26...(11) QB ALA 63 - H GLN 364 far 0 99 0 - 7.8-10.5 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 = 0.97: HG2 GLN 64 + HE21 GLN 64 OK 97 100 100 97 2.1-3.1 3.5=88, 3.0/915=34, 2339/188=31, 2321/917=24...(6) Violated in 0 structures by 0.00 A. Peak 913 from n15no.peaks (2.47, 7.65, 110.83 ppm; 3.65 A): 2 out of 5 assignments used, quality = 0.97: HG3 GLN 64 + HE21 GLN 64 OK 97 97 100 100 2.1-3.5 3.5=100 HG2 GLU 113 + HE21 GLN 364 OK 27 99 50 54 1.7-5.7 ~925=29, 3.0/916=18, 3841/7.6=11, 908/6.9=4...(6) HG3 GLN 59 - HE21 GLN 64 far 0 78 0 - 8.7-12.1 QB GLU 90 - HE21 GLN 364 far 0 100 0 - 9.1-14.0 HG3 GLN 59 - HE21 GLN 364 far 0 78 0 - 9.5-12.8 Violated in 0 structures by 0.00 A. Peak 914 from n15no.peaks (2.37, 7.65, 110.83 ppm; 4.51 A increased from 3.61 A): 1 out of 3 assignments used, quality = 0.79: HG3 GLU 60 + HE21 GLN 64 OK 79 93 85 100 3.0-5.5 2238=93, 1.8/2242=71, 1765/919=51, 2237/1.7=50...(6) HG2 GLU 67 - HE21 GLN 64 far 0 99 0 - 6.6-8.6 HG2 GLU 114 - HE21 GLN 364 far 0 78 0 - 6.7-9.8 Violated in 4 structures by 0.08 A. Peak 915 from n15no.peaks (2.14, 7.65, 110.83 ppm; 4.56 A increased from 4.05 A): 1 out of 10 assignments used, quality = 1.00: HB3 GLN 64 + HE21 GLN 64 OK 100 100 100 100 2.4-4.4 4.6=98, 3.0/912=85, 2335/3.5=82, 2347/188=57...(9) HB2 GLU 60 - HE21 GLN 64 far 7 97 8 - 2.3-6.8 QB GLU 114 - HE21 GLN 364 far 0 76 0 - 5.5-8.1 QB GLN 59 - HE21 GLN 64 far 0 65 0 - 5.5-9.1 QG GLU 53 - HE21 GLN 64 far 0 90 0 - 6.3-8.6 QB GLU 67 - HE21 GLN 64 far 0 92 0 - 6.5-8.8 HB2 LEU 68 - HE21 GLN 64 far 0 68 0 - 7.7-10.9 QB GLU 85 - HE21 GLN 364 far 0 93 0 - 8.5-11.1 QB GLN 59 - HE21 GLN 364 far 0 65 0 - 8.5-13.6 QG GLU 90 - HE21 GLN 364 far 0 100 0 - 9.1-15.5 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): 2 out of 4 assignments used, quality = 0.81: HB2 GLU 113 + HE21 GLN 364 OK 61 97 93 67 1.7-5.0 925/1.7=58, 3.0/913=19, ~2333=2 HB3 GLU 60 + HE21 GLN 64 OK 52 100 53 99 2.9-5.8 3.0/2238=78, 3.0/2242=72, 1767/919=64, ~2237=46 HB2 PRO 109 - HE21 GLN 364 far 0 90 0 - 8.8-11.6 HG LEU 93 - HE21 GLN 364 far 0 97 0 - 9.7-16.4 Violated in 1 structures by 0.01 A. Peak 917 from n15no.peaks (1.55, 7.65, 110.83 ppm; 4.77 A): 1 out of 2 assignments used, quality = 0.87: QB ALA 63 + HE21 GLN 64 OK 87 100 88 99 2.3-5.1 2321/3.5=73, 1697/188=69, 926/1.7=62, 5.8/915=39...(7) QB ALA 117 - HE21 GLN 364 far 0 65 0 - 5.4-7.3 Violated in 4 structures by 0.05 A. Peak 918 from n15no.peaks (1.44, 7.65, 110.83 ppm; 5.02 A): 0 out of 1 assignment used, quality = 0.00: QB ALA 55 + HE21 GLN 64 far 0 99 0 - 6.8-9.7 Violated in 20 structures by 3.85 A. Peak 919 from n15no.peaks (1.28, 7.65, 110.83 ppm; 4.79 A increased from 4.51 A): 1 out of 3 assignments used, quality = 0.74: QG2 THR 56 + HE21 GLN 64 OK 74 100 85 87 3.6-4.9 1765/914=61, 2231/2242=54, 1767/916=25 HG3 GLN 91 - HE21 GLN 64 far 0 100 0 - 8.3-11.2 HG3 GLN 91 - HE21 GLN 364 far 0 100 0 - 9.5-13.6 Violated in 1 structures by 0.01 A. Peak 920 from n15no.peaks (1.02, 7.65, 110.83 ppm; 5.50 A increased from 5.08 A): 1 out of 2 assignments used, quality = 0.40: QD1 LEU 68 + HE21 GLN 64 OK 40 73 55 99 3.8-6.5 929/1.7=81, 2499/3.5=55, 2497/3.5=52, 2513/188=40...(7) QD2 LEU 87 - HE21 GLN 364 far 0 73 0 - 9.2-11.7 Violated in 10 structures by 0.17 A. Peak 921 from n15no.peaks (2.73, 6.87, 110.81 ppm; 3.91 A increased from 3.68 A): 1 out of 1 assignment used, quality = 1.00: HG2 GLN 64 + HE22 GLN 64 OK 100 100 100 100 3.4-3.9 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 3 assignments used, quality = 0.89: HG3 GLN 64 + HE22 GLN 64 OK 89 97 93 100 3.4-4.1 3.5=100 HG2 GLU 113 - HE22 GLN 364 far 10 99 10 - 3.1-6.7 QB GLU 90 - HE22 GLN 364 far 0 100 0 - 8.6-14.6 Violated in 1 structures by 0.01 A. Peak 923 from n15no.peaks (2.38, 6.87, 110.81 ppm; 3.84 A): 0 out of 3 assignments used, quality = 0.00: HG3 GLU 60 + HE22 GLN 64 far 0 81 0 - 4.5-6.9 HG2 GLU 114 + HE22 GLN 364 far 0 92 0 - 5.7-10.8 HG2 GLU 67 + HE22 GLN 64 far 0 100 0 - 6.9-8.4 Violated in 20 structures by 1.34 A. Peak 924 from n15no.peaks (2.14, 6.87, 110.81 ppm; 4.62 A increased from 4.35 A): 1 out of 10 assignments used, quality = 1.00: HB3 GLN 64 + HE22 GLN 64 OK 100 100 100 100 3.6-4.6 4.6=100 HB2 GLU 60 - HE22 GLN 64 far 2 97 3 - 3.9-8.0 QB GLU 114 - HE22 GLN 364 far 0 76 0 - 5.1-8.8 QG GLU 53 - HE22 GLN 64 far 0 90 0 - 6.3-9.6 QB GLU 67 - HE22 GLN 64 far 0 92 0 - 6.6-8.5 QB GLN 59 - HE22 GLN 64 far 0 65 0 - 6.7-10.5 QB GLU 85 - HE22 GLN 364 far 0 93 0 - 7.5-11.1 HB2 LEU 68 - HE22 GLN 64 far 0 68 0 - 7.7-11.3 QG GLU 90 - HE22 GLN 364 far 0 100 0 - 7.8-15.8 QB GLN 59 - HE22 GLN 364 far 0 65 0 - 9.9-15.1 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 3 assignments used, quality = 0.00: HB2 GLU 113 - HE22 GLN 364 poor 20 97 65 32 2.2-5.8 916/1.7=21, ~913=11, ~2333=2 HB3 GLU 60 - HE22 GLN 64 far 2 76 3 - 4.3-7.4 HG LEU 68 - HE22 GLN 64 far 0 96 0 - 6.3-9.9 Violated in 8 structures by 0.39 A. Peak 926 from n15no.peaks (1.55, 6.87, 110.81 ppm; 5.50 A increased from 4.82 A): 1 out of 2 assignments used, quality = 0.55: QB ALA 63 + HE22 GLN 64 OK 55 100 55 100 3.5-6.3 917/1.7=95, 2321/3.5=87, 911/388=67, 5.0/394=51...(6) QB ALA 117 - HE22 GLN 364 far 0 65 0 - 6.0-7.8 Violated in 7 structures by 0.17 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 - 6.9-10.4 Violated in 20 structures by 4.29 A. Peak 928 from n15no.peaks (1.28, 6.87, 110.81 ppm; 4.48 A): 0 out of 3 assignments used, quality = 0.00: QG2 THR 56 + HE22 GLN 64 far 2 100 3 - 4.6-6.0 HG3 GLN 91 + HE22 GLN 364 far 0 100 0 - 9.3-15.2 HG3 GLN 91 + HE22 GLN 64 far 0 100 0 - 9.6-12.5 Violated in 20 structures by 0.86 A. Peak 929 from n15no.peaks (1.03, 6.87, 110.81 ppm; 5.50 A increased from 5.27 A): 1 out of 1 assignment used, quality = 0.48: QD1 LEU 68 + HE22 GLN 64 OK 48 89 55 99 3.8-6.5 920/1.7=81, 2499/3.5=67, 2497/3.5=63, 2513/388=43...(6) Violated in 11 structures by 0.23 A. Peak 930 from n15no.peaks (1.95, 8.63, 120.45 ppm; 3.44 A): 1 out of 4 assignments used, quality = 0.99: HB2 LEU 65 + H LEU 65 OK 99 99 100 100 2.5-3.1 4.0=65, 1.8/933=64, 3.0/935=52, 3.1/936=46...(14) QB ARG 70 - H LEU 65 far 0 68 0 - 7.2-8.8 QB ARG 46 - H LEU 65 far 0 63 0 - 7.3-8.4 HB2 LEU 93 - H LEU 65 far 0 78 0 - 9.7-11.4 Violated in 0 structures by 0.00 A. Peak 931 from n15no.peaks (2.29, 8.63, 120.45 ppm; 3.62 A): 1 out of 4 assignments used, quality = 0.97: HB2 GLN 64 + H LEU 65 OK 97 97 100 99 2.1-3.2 2344=67, 1.8/2348=61, 909/201=55, 2334/2352=46...(13) HB VAL 88 - H LEU 65 far 0 57 0 - 4.4-8.4 HB VAL 88 - H LEU 365 far 0 57 0 - 6.0-8.9 HB2 LEU 89 - H LEU 365 far 0 65 0 - 6.4-10.7 Violated in 0 structures by 0.00 A. Peak 932 from n15no.peaks (2.14, 8.63, 120.45 ppm; 4.08 A increased from 3.62 A): 1 out of 8 assignments used, quality = 1.00: HB3 GLN 64 + H LEU 65 OK 100 100 100 100 3.3-4.1 2348=100, 1.8/931=87, 2347/201=62, 1340/3.6=60...(16) HB2 LEU 68 - H LEU 65 poor 17 85 20 - 3.4-6.9 QB GLU 67 - H LEU 65 far 0 78 0 - 4.4-6.4 HB2 GLU 60 - H LEU 65 far 0 87 0 - 6.5-9.1 QB GLU 85 - H LEU 365 far 0 81 0 - 7.5-10.4 QG GLU 90 - H LEU 65 far 0 100 0 - 9.0-12.1 QG GLU 53 - H LEU 65 far 0 98 0 - 9.2-10.8 QB GLU 114 - H LEU 365 far 0 57 0 - 9.7-11.9 Violated in 2 structures by 0.00 A. Peak 933 from n15no.peaks (1.35, 8.63, 120.45 ppm; 3.72 A): 1 out of 2 assignments used, quality = 1.00: HB3 LEU 65 + H LEU 65 OK 100 100 100 100 3.4-3.6 4.0=82, 1.8/930=81, 3.0/935=60, 3.1/936=53...(17) HB3 LEU 89 - H LEU 365 far 0 87 0 - 8.1-10.5 Violated in 0 structures by 0.00 A. Peak 934 from n15no.peaks (1.55, 8.63, 120.45 ppm; 4.61 A increased from 4.10 A): 1 out of 4 assignments used, quality = 1.00: QB ALA 63 + H LEU 65 OK 100 100 100 100 4.0-4.5 1697/201=85, 1698=81, 2.9/202=67, 2326/2340=48...(17) QB ALA 63 - H LEU 365 far 0 100 0 - 7.1-10.0 HG3 ARG 70 - H LEU 65 far 0 81 0 - 9.9-11.9 QB ALA 117 - H LEU 365 far 0 65 0 - 10.0-11.2 Violated in 0 structures by 0.00 A. Peak 935 from n15no.peaks (0.97, 8.63, 120.45 ppm; 3.51 A): 1 out of 5 assignments used, quality = 0.99: HG LEU 65 + H LEU 65 OK 99 100 100 99 1.7-3.5 2.1/936=59, 2.1/937=56, 3.0/930=55, 2393=52...(13) QD2 LEU 68 - H LEU 65 far 0 99 0 - 5.2-6.4 QD2 LEU 87 - H LEU 365 far 0 73 0 - 6.3-7.8 QD2 LEU 87 - H LEU 65 far 0 73 0 - 7.3-8.6 HG LEU 65 - H LEU 365 far 0 100 0 - 9.5-11.5 Violated in 1 structures by 0.00 A. Peak 936 from n15no.peaks (0.76, 8.63, 120.45 ppm; 3.81 A): 1 out of 7 assignments used, quality = 1.00: QD1 LEU 65 + H LEU 65 OK 100 100 100 100 1.1-3.8 2400=80, 2.1/935=76, 2.1/937=67, 3.1/930=62...(20) QD2 LEU 89 - H LEU 365 far 0 81 0 - 6.0-10.3 QD1 LEU 87 - H LEU 65 far 0 85 0 - 6.1-9.9 QD1 LEU 65 - H LEU 365 far 0 100 0 - 6.7-8.7 QD1 LEU 87 - H LEU 365 far 0 85 0 - 8.0-9.3 QD1 LEU 84 - H LEU 365 far 0 85 0 - 8.6-9.9 QD2 LEU 89 - H LEU 65 far 0 81 0 - 9.3-11.2 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 3 assignments used, quality = 1.00: QD2 LEU 65 + H LEU 65 OK 100 100 100 100 0.9-3.8 2408=80, 2.1/935=80, 2.1/936=74, 3.1/930=65...(20) QD2 LEU 65 - H LEU 365 far 0 100 0 - 7.6-9.3 HG2 ARG 44 - H LEU 65 far 0 97 0 - 9.2-11.1 Violated in 0 structures by 0.00 A. Peak 938 from n15no.peaks (0.28, 8.63, 120.45 ppm; 5.50 A increased from 5.06 A): 2 out of 3 assignments used, quality = 0.81: QD2 LEU 62 + H LEU 65 OK 69 99 70 100 4.2-6.2 3.9/203=75, 2366/930=65, 2375/935=65, 2367/933=63...(15) QD2 LEU 62 + H LEU 365 OK 37 99 40 94 4.3-8.6 2.1/2306=67, 2315=33, 2261/4.8=29, 948/4.6=25...(8) QD1 LEU 73 - H LEU 65 far 0 100 0 - 9.8-11.9 Violated in 1 structures by 0.00 A. Peak 939 from n15no.peaks (2.71, 8.63, 120.45 ppm; 4.44 A): 1 out of 3 assignments used, quality = 0.86: HG2 GLN 64 + H LEU 65 OK 86 90 95 100 1.8-4.6 2340=82, 1.8/2352=82, 3.0/931=78, 3.0/2348=70...(15) HA ARG 44 - H LEU 65 far 0 76 0 - 8.3-9.2 HG2 GLN 71 - H LEU 65 far 0 100 0 - 9.1-10.1 Violated in 1 structures by 0.01 A. Peak 940 from n15no.peaks (3.07, 8.68, 119.18 ppm; 4.57 A increased from 4.07 A): 1 out of 5 assignments used, quality = 0.85: HD2 ARG 66 + H ARG 66 OK 85 87 98 100 2.1-4.6 3.2/941=88, 2.5/942=83, 1.8/2439=67, 2441=66...(18) HD2 ARG 66 - H ARG 366 far 0 87 0 - 5.6-9.5 HB3 PHE 92 - H ARG 66 far 0 83 0 - 6.3-8.9 HB3 PHE 92 - H ARG 366 far 0 83 0 - 7.3-8.9 HB2 CYS 49 - H ARG 66 far 0 97 0 - 9.7-11.8 Violated in 3 structures by 0.01 A. Peak 941 from n15no.peaks (1.87, 8.68, 119.18 ppm; 2.94 A): 1 out of 4 assignments used, quality = 0.95: QB ARG 66 + H ARG 66 OK 95 98 100 97 2.1-2.7 3.3=69, 2.1/942=40, 952/209=33, 3.2/940=23...(15) QB ARG 66 - H ARG 366 far 0 98 0 - 4.7-5.8 QB ALA 61 - H ARG 66 far 0 76 0 - 6.6-8.0 QB ALA 61 - H ARG 366 far 0 76 0 - 9.1-11.4 Violated in 0 structures by 0.00 A. Peak 942 from n15no.peaks (1.58, 8.68, 119.18 ppm; 3.83 A increased from 3.60 A): 1 out of 6 assignments used, quality = 0.99: QG ARG 66 + H ARG 66 OK 99 99 100 100 1.9-3.8 2.1/941=89, 4.3=71, 2.5/940=49, 953/209=48...(20) QG ARG 66 - H ARG 366 far 0 99 0 - 4.7-7.8 QB ALA 95 - H ARG 66 far 0 60 0 - 6.8-7.9 QB ALA 43 - H ARG 66 far 0 68 0 - 8.0-8.8 QB ALA 95 - H ARG 366 far 0 60 0 - 8.6-9.7 Violated in 1 structures by 0.00 A. Peak 943 from n15no.peaks (1.35, 8.68, 119.18 ppm; 3.90 A): 1 out of 6 assignments used, quality = 1.00: HB3 LEU 65 + H ARG 66 OK 100 100 100 100 2.0-3.6 4.2=79, 3.1/946=52, 3.1/947=44, 933/4.6=40...(18) HB3 LEU 89 - H ARG 366 far 0 87 0 - 6.1-9.3 HB3 LEU 65 - H ARG 366 far 0 100 0 - 7.3-9.9 HB3 LEU 89 - H ARG 66 far 0 87 0 - 8.1-10.6 HB3 LEU 86 - H ARG 66 far 0 95 0 - 8.5-11.7 Violated in 0 structures by 0.00 A. Peak 944 from n15no.peaks (1.11, 8.68, 119.18 ppm; 3.86 A): 2 out of 3 assignments used, quality = 0.97: QG2 VAL 88 + H ARG 66 OK 87 100 95 92 1.7-4.0 2429/3.0=66, 3162=41, 2425/941=28, 2411/942=17...(9) QG2 VAL 88 + H ARG 366 OK 76 100 78 98 2.8-4.2 2.1/945=69, 3145/3.1=39, 3162=39, 3144/4.3=36...(11) Violated in 0 structures by 0.00 A. Peak 945 from n15no.peaks (0.91, 8.68, 119.18 ppm; 3.88 A): 1 out of 5 assignments used, quality = 0.27: QG1 VAL 88 + H ARG 366 OK 27 98 28 99 3.2-5.6 2767=83, 3147/3.1=48, 2.1/944=33, 2412/4.3=31...(13) QG1 VAL 88 - H ARG 66 far 0 98 0 - 4.0-5.6 QD2 LEU 86 - H ARG 66 far 0 68 0 - 6.5-8.6 QD2 LEU 86 - H ARG 366 far 0 68 0 - 7.8-9.0 Violated in 16 structures by 0.86 A. Peak 946 from n15no.peaks (0.76, 8.68, 119.18 ppm; 4.17 A): 1 out of 9 assignments used, quality = 1.00: QD1 LEU 65 + H ARG 66 OK 100 100 100 100 1.2-2.9 3.1/943=64, 4.9=63, 2.1/947=61, 8282/2767=52...(19) QD1 LEU 87 - H ARG 66 far 15 85 18 - 4.1-7.4 QD1 LEU 65 - H ARG 366 far 0 100 0 - 5.0-6.7 QD2 LEU 89 - H ARG 366 far 0 81 0 - 5.1-9.3 QD1 LEU 87 - H ARG 366 far 0 85 0 - 5.8-7.1 QD1 LEU 84 - H ARG 366 far 0 85 0 - 7.2-8.2 QD2 LEU 89 - H ARG 66 far 0 81 0 - 8.4-10.4 QD1 LEU 84 - H ARG 66 far 0 85 0 - 9.6-11.2 Violated in 0 structures by 0.00 A. Peak 947 from n15no.peaks (0.60, 8.68, 119.18 ppm; 4.67 A): 1 out of 4 assignments used, quality = 1.00: QD2 LEU 65 + H ARG 66 OK 100 100 100 100 1.5-3.9 4.9=88, 2.1/946=85, 3.1/943=76, 937/4.6=54...(19) QD2 LEU 65 - H ARG 366 far 0 100 0 - 5.7-7.6 HG2 ARG 44 - H ARG 66 far 0 100 0 - 8.4-11.4 Violated in 0 structures by 0.00 A. Peak 948 from n15no.peaks (0.27, 8.68, 119.18 ppm; 5.50 A increased from 5.00 A): 2 out of 6 assignments used, quality = 0.87: QD2 LEU 62 + H ARG 66 OK 67 93 73 100 3.5-6.0 2367/943=61, 2366/4.2=56, 2375/5.0=50, 5.9/2319=48...(13) QD2 LEU 62 + H ARG 366 OK 61 93 73 90 3.7-7.9 8207/945=67, 2261/5.0=26, 3148/944=20, 2374/5.0=19...(7) QD1 LEU 73 - H ARG 66 far 0 98 0 - 7.9-9.8 QD1 LEU 73 - H ARG 366 far 0 98 0 - 8.4-9.7 HB3 ARG 44 - H ARG 66 far 0 76 0 - 9.9-12.2 Violated in 4 structures by 0.04 A. Peak 949 from n15no.peaks (3.11, 7.39, 119.79 ppm; 4.71 A): 1 out of 5 assignments used, quality = 0.89: HD2 ARG 66 + H GLU 67 OK 89 89 100 100 1.7-3.5 3.2/952=82, 2.5/953=82, 1.8/2434=60, 2436=57...(16) HA CYS 69 - H GLU 67 far 0 97 0 - 6.3-7.2 HD2 ARG 66 - H GLU 367 far 0 89 0 - 7.9-11.7 HB2 PHE 92 - H GLU 367 far 0 100 0 - 8.3-10.2 HB2 PHE 92 - H GLU 67 far 0 100 0 - 9.6-12.3 Violated in 0 structures by 0.00 A. Peak 950 from n15no.peaks (2.38, 7.39, 119.79 ppm; 3.90 A increased from 3.67 A): 1 out of 3 assignments used, quality = 1.00: HG2 GLU 67 + H GLU 67 OK 100 100 100 100 2.5-3.8 2472=89, 2.5/951=84, 1363/3.0=57, 1.8/2468=56...(14) HG2 GLU 85 - H GLU 367 far 0 92 0 - 6.2-10.0 HG3 GLU 60 - H GLU 67 far 0 81 0 - 9.2-12.5 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 9 assignments used, quality = 0.98: QB GLU 67 + H GLU 67 OK 98 100 100 98 2.0-2.4 2479=76, 2.5/950=35, 4.0/217=26, 2462/953=25...(18) QB GLU 85 - H GLU 367 far 0 100 0 - 4.3-7.3 HB3 GLN 64 - H GLU 67 far 0 87 0 - 4.7-5.4 HB2 PRO 112 - H GLU 367 far 0 71 0 - 6.7-9.2 QB GLN 71 - H GLU 67 far 0 87 0 - 6.8-8.3 QB GLN 59 - H GLU 67 far 0 95 0 - 8.6-11.2 QG GLU 90 - H GLU 367 far 0 89 0 - 8.9-12.0 HB2 GLU 60 - H GLU 67 far 0 100 0 - 9.4-12.4 QB GLN 59 - H GLU 367 far 0 95 0 - 9.6-13.4 Violated in 0 structures by 0.00 A. Peak 952 from n15no.peaks (1.87, 7.39, 119.79 ppm; 3.53 A increased from 3.33 A): 1 out of 4 assignments used, quality = 0.98: QB ARG 66 + H GLU 67 OK 98 98 100 100 2.6-3.5 3.8=79, 941/209=58, 2.1/953=54, 3.2/949=35...(19) QB ARG 66 - H GLU 367 far 0 98 0 - 5.9-7.9 HB2 LYS 80 - H GLU 367 far 0 100 0 - 8.0-11.2 QB ALA 61 - H GLU 67 far 0 76 0 - 8.5-9.7 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 6 assignments used, quality = 0.92: QG ARG 66 + H GLU 67 OK 92 92 100 100 1.6-2.9 2.1/952=84, 4.5=77, 2462/951=70, 942/209=59...(16) QB ALA 63 - H GLU 67 far 0 65 0 - 4.7-6.2 QG ARG 66 - H GLU 367 far 0 92 0 - 6.9-9.8 QB ALA 63 - H GLU 367 far 0 65 0 - 8.8-10.9 Violated in 0 structures by 0.00 A. Peak 954 from n15no.peaks (1.36, 7.39, 119.79 ppm; 5.50 A increased from 4.89 A): 1 out of 6 assignments used, quality = 0.86: HB3 LEU 65 + H GLU 67 OK 86 98 88 100 4.5-5.7 943/209=87, 6.2/952=55, 6.2/214=52, 3.1/957=50...(13) HB3 LEU 89 - H GLU 367 far 2 71 3 - 5.3-8.0 HB3 LEU 86 - H GLU 367 far 0 83 0 - 8.2-11.0 HB3 LEU 65 - H GLU 367 far 0 98 0 - 8.2-11.1 Violated in 2 structures by 0.02 A. Peak 955 from n15no.peaks (1.08, 7.39, 119.79 ppm; 4.45 A): 0 out of 2 assignments used, quality = 0.00: Violated in 20 structures by 4.49 A. Peak 956 from n15no.peaks (0.98, 7.39, 119.79 ppm; 4.55 A): 1 out of 7 assignments used, quality = 0.42: QD2 LEU 87 + H GLU 367 OK 42 89 88 54 3.5-4.9 8226/3.6=35, 2463/2479=15, 2.1/957=10, 6.6/2762=7 QD2 LEU 68 - H GLU 67 far 16 92 18 - 4.2-6.3 HG LEU 65 - H GLU 67 far 0 99 0 - 5.0-6.8 QD2 LEU 87 - H GLU 67 far 0 89 0 - 5.0-6.7 HG LEU 65 - H GLU 367 far 0 99 0 - 8.9-11.2 Violated in 2 structures by 0.02 A. Peak 957 from n15no.peaks (0.76, 7.39, 119.79 ppm; 5.20 A): 2 out of 9 assignments used, quality = 0.88: QD1 LEU 65 + H GLU 67 OK 85 100 85 100 2.8-5.3 946/209=80, 8283/953=64, 8286/949=62, 3.1/954=62...(14) QD1 LEU 87 + H GLU 367 OK 20 85 25 95 4.5-6.7 2.1/956=89, 2427/3.9=22, 2413/4.4=15, ~2463=13 QD1 LEU 87 - H GLU 67 poor 19 85 45 49 4.3-8.1 2431/3.6=26, 2556/8.5=16, 2427/952=11, 2413/4.5=7 QD2 LEU 89 - H GLU 367 far 8 81 10 - 4.9-8.6 QD1 LEU 84 - H GLU 367 far 2 85 3 - 5.2-6.4 QD1 LEU 65 - H GLU 367 far 0 100 0 - 6.3-8.4 QD1 LEU 84 - H GLU 67 far 0 85 0 - 9.9-11.7 Violated in 1 structures by 0.00 A. Peak 959 from n15no.peaks (8.59, 8.51, 119.52 ppm; 3.38 A): 1 out of 4 assignments used, quality = 0.96: H CYS 69 + H LEU 68 OK 96 100 100 96 2.0-2.9 4.6=39, 4.1/972=37, 987/3.7=36, 4.7/971=28...(15) H GLU 60 - H ALA 416 poor 13 62 38 55 2.8-4.4 864/3.6=20, 2212/973=11, 4.9/2223=10, 859/2164=8...(9) H GLN 105 - H ALA 116 far 0 61 0 - 8.8-10.2 H GLU 60 - H ALA 116 far 0 62 0 - 9.7-12.5 Violated in 0 structures by 0.00 A. Peak 961 from n15no.peaks (4.21, 8.51, 119.52 ppm; 3.99 A): 1 out of 7 assignments used, quality = 1.00: HA GLU 67 + H LEU 68 OK 100 100 100 100 3.4-3.6 3.6=100 HA GLU 60 - H ALA 416 poor 17 69 48 53 3.5-5.4 1624/2.9=19, ~8137=16, 5.1/973=10, 3.0/959=8...(7) HA2 GLY 57 - H ALA 416 far 7 70 10 - 3.9-4.8 HA ALA 117 - H ALA 116 far 0 42 0 - 5.4-5.6 HA LEU 118 - H ALA 116 far 0 48 0 - 6.8-7.5 HA GLU 60 - H LEU 68 far 0 99 0 - 9.2-11.5 HA LEU 86 - H LEU 368 far 0 71 0 - 9.7-12.0 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 11 assignments used, quality = 0.96: HA LEU 68 + H LEU 68 OK 96 96 100 100 2.7-2.9 2.9=100 HA GLU 114 - H ALA 116 far 0 69 0 - 4.6-5.3 HA GLU 85 - H LEU 368 far 0 99 0 - 5.4-8.1 HD2 PRO 58 - H ALA 416 far 0 65 0 - 5.9-6.8 HA ALA 63 - H LEU 68 far 0 78 0 - 6.5-7.9 HA ALA 63 - H ALA 416 far 0 49 0 - 6.8-8.7 HA LEU 96 - H ALA 116 far 0 64 0 - 7.0-8.9 HA TYR 52 - H ALA 416 far 0 49 0 - 7.5-8.1 HD2 PRO 58 - H ALA 116 far 0 65 0 - 9.7-11.4 HA TYR 52 - H ALA 116 far 0 49 0 - 9.8-12.0 HA ALA 63 - H LEU 368 far 0 78 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 963 from n15no.peaks (7.39, 8.51, 119.52 ppm; 3.54 A): 1 out of 5 assignments used, quality = 0.99: H GLU 67 + H LEU 68 OK 99 100 100 99 2.1-2.9 217=85, 951/4.0=47, 950/2477=24, 2468/2476=22...(15) QE PHE 47 - H LEU 68 far 0 73 0 - 4.7-6.2 HH2 TRP 72 - H LEU 68 far 0 100 0 - 7.1-8.2 HZ2 TRP 72 - H LEU 68 far 0 63 0 - 7.3-9.5 HH2 TRP 72 - H LEU 368 far 0 100 0 - 9.4-11.1 Violated in 0 structures by 0.00 A. Peak 964 from n15no.peaks (7.06, 8.51, 119.75 ppm; 4.91 A): 1 out of 3 assignments used, quality = 0.98: QE PHE 92 + H ALA 116 OK 98 98 100 100 2.2-4.8 162/2.9=83, 180/982=81, ~176=55, ~117=44...(17) QE PHE 92 - H ALA 416 far 0 98 0 - 7.8-10.2 HD2 HIS 51 - H ALA 416 far 0 81 0 - 9.8-12.2 Violated in 0 structures by 0.00 A. Peak 965 from n15no.peaks (6.92, 8.51, 119.75 ppm; 4.73 A): 2 out of 8 assignments used, quality = 0.99: HE22 GLN 59 + H ALA 416 OK 98 99 100 100 2.2-4.2 856/2.9=80, ~850=58, ~844=51, 167=47...(14) QD PHE 92 + H ALA 116 OK 64 100 65 99 3.8-5.3 2.2/964=70, 1687/982=63, ~162=51, ~1657=47...(11) H PHE 50 - H LEU 68 far 0 40 0 - 7.0-8.8 H LEU 96 - H ALA 116 far 0 95 0 - 7.1-9.4 QD PHE 92 - H ALA 416 far 0 100 0 - 8.6-10.8 HE22 GLN 59 - H ALA 116 far 0 99 0 - 9.1-11.3 HE22 GLN 107 - H ALA 116 far 0 78 0 - 9.3-11.0 QD PHE 92 - H LEU 368 far 0 71 0 - 9.4-11.6 Violated in 0 structures by 0.00 A. Peak 966 from n15no.peaks (3.94, 8.51, 119.75 ppm; 3.38 A): 1 out of 8 assignments used, quality = 0.95: HA ALA 116 + H ALA 116 OK 95 95 100 100 2.7-2.7 3.0=100 HA LEU 65 - H LEU 68 poor 19 53 80 45 2.9-3.6 2485/4.5=29, 5.4/2446=11, 6.9/217=8, 166/980=6 HA ALA 115 - H ALA 116 far 0 100 0 - 3.6-3.6 HA GLN 59 - H ALA 416 far 0 87 0 - 4.0-7.2 HA GLN 59 - H ALA 116 far 0 87 0 - 6.6-10.1 HA LEU 89 - H ALA 116 far 0 100 0 - 7.3-8.4 HA LEU 89 - H LEU 368 far 0 72 0 - 8.8-10.5 HA GLN 82 - H LEU 368 far 0 61 0 - 9.8-12.4 Violated in 0 structures by 0.00 A. Peak 967 from n15no.peaks (3.09, 8.51, 119.52 ppm; 5.41 A increased from 5.09 A): 2 out of 6 assignments used, quality = 0.92: HA CYS 69 + H LEU 68 OK 76 78 98 100 4.7-5.5 2.9/959=86, 6.4=61, 6.1/972=55, 6.3/971=50...(8) HD2 ARG 66 + H LEU 68 OK 68 100 75 90 3.9-6.0 949/963=67, 184/6.5=42, 7.2/973=28, 2441/8.0=28 HB2 PHE 92 - H ALA 116 far 3 69 5 - 5.3-6.5 HB2 CYS 49 - H LEU 68 far 0 95 0 - 8.7-10.3 HD2 ARG 66 - H ALA 416 far 0 71 0 - 9.2-13.6 HD2 ARG 66 - H LEU 368 far 0 100 0 - 9.2-12.7 Violated in 0 structures by 0.00 A. Peak 970 from n15no.peaks (0.97, 8.51, 119.52 ppm; 4.22 A increased from 3.55 A): 1 out of 8 assignments used, quality = 1.00: QD2 LEU 68 + H LEU 68 OK 100 100 100 100 2.4-4.2 2534=85, 809/2.9=85, 2.1/971=83, 3.1/972=72...(13) QD2 LEU 87 - H LEU 368 far 0 60 0 - 4.5-5.8 QG2 VAL 119 - H ALA 116 far 0 65 0 - 4.9-6.3 QD2 LEU 87 - H LEU 68 far 0 60 0 - 5.7-7.6 HG LEU 65 - H LEU 68 far 0 99 0 - 5.8-7.0 QG2 VAL 119 - H ALA 416 far 0 65 0 - 9.8-10.7 HG LEU 65 - H ALA 116 far 0 70 0 - 9.9-11.4 Violated in 1 structures by 0.00 A. Peak 971 from n15no.peaks (1.05, 8.51, 119.52 ppm; 3.74 A): 1 out of 2 assignments used, quality = 0.99: QD1 LEU 68 + H LEU 68 OK 99 99 100 100 1.8-3.6 2514=62, 3.1/972=59, 2.1/970=58, 195/2.9=54...(15) Violated in 1 structures by 0.00 A. Peak 972 from n15no.peaks (1.53, 8.51, 119.52 ppm; 3.49 A): 1 out of 11 assignments used, quality = 0.88: HB3 LEU 68 + H LEU 68 OK 88 90 98 99 2.2-3.6 3.7=86, 3.1/971=48, 3.1/970=41, 4.1/959=36...(13) QB ALA 63 - H ALA 416 far 0 56 0 - 4.1-5.6 QB ALA 117 - H ALA 116 far 0 68 0 - 4.4-4.7 HB2 LEU 96 - H ALA 116 far 0 64 0 - 5.8-7.8 QB ALA 63 - H LEU 68 far 0 87 0 - 6.0-7.4 HG3 ARG 70 - H LEU 68 far 0 100 0 - 6.2-8.4 HB2 ARG 44 - H LEU 68 far 0 60 0 - 9.2-10.6 HG3 ARG 70 - H LEU 368 far 0 100 0 - 9.5-13.7 QB ALA 63 - H LEU 368 far 0 87 0 - 9.8-11.8 QB ALA 63 - H ALA 116 far 0 56 0 - 9.9-11.4 Violated in 4 structures by 0.02 A. Peak 973 from n15no.peaks (2.10, 8.51, 119.52 ppm; 3.49 A increased from 3.11 A): 2 out of 14 assignments used, quality = 0.78: QB GLU 67 + H LEU 68 OK 69 73 98 97 2.8-3.6 4.0=66, 3.3/963=49, 2.5/2477=30, 2.5/2476=29...(13) QB GLN 59 + H ALA 416 OK 27 65 43 96 1.0-5.4 1620/2.9=48, 2211=24, ~2206=22, ~2197=21...(23) HB2 GLU 60 - H ALA 416 far 2 38 5 - 2.9-5.5 HB2 PRO 112 - H ALA 116 far 0 72 0 - 4.3-5.9 QB GLU 114 - H ALA 116 far 0 59 0 - 5.1-5.8 HB2 LEU 118 - H ALA 116 far 0 48 0 - 5.3-6.4 HG2 PRO 109 - H ALA 116 far 0 69 0 - 5.7-6.8 HB3 PRO 58 - H ALA 416 far 0 48 0 - 5.8-8.0 QB GLU 85 - H LEU 368 far 0 71 0 - 5.9-8.7 QB GLN 59 - H ALA 116 far 0 65 0 - 6.4-11.1 HB3 PRO 58 - H ALA 116 far 0 48 0 - 6.4-8.7 QB PRO 75 - H LEU 368 far 0 98 0 - 8.2-9.6 HB2 PRO 112 - H LEU 368 far 0 100 0 - 8.5-10.7 QB GLN 105 - H ALA 116 far 0 72 0 - 9.2-11.1 Violated in 2 structures by 0.00 A. Peak 974 from n15no.peaks (1.95, 8.51, 119.52 ppm; 3.78 A): 0 out of 12 assignments used, quality = 0.00: HG LEU 118 + H ALA 116 far 0 64 0 - 4.3-5.0 HB2 LEU 65 + H LEU 68 far 0 100 0 - 5.1-5.7 HB3 GLU 113 + H ALA 116 far 0 36 0 - 5.4-6.8 HB VAL 104 + H ALA 116 far 0 56 0 - 5.6-7.9 QB ARG 46 + H LEU 68 far 0 76 0 - 6.1-7.7 HB3 GLU 81 + H LEU 368 far 0 99 0 - 7.1-10.6 HB2 LEU 93 + H ALA 116 far 0 58 0 - 7.2-8.8 HB3 GLU 113 + H LEU 368 far 0 60 0 - 8.2-11.6 HG LEU 122 + H ALA 116 far 0 64 0 - 9.1-10.6 QB ARG 123 + H ALA 116 far 0 42 0 - 9.3-10.6 HB3 GLN 101 + H ALA 116 far 0 72 0 - 9.3-11.0 HB2 GLU 53 + H ALA 416 far 0 42 0 - 9.7-11.7 Violated in 20 structures by 0.41 A. Peak 975 from n15no.peaks (3.83, 8.51, 119.75 ppm; 4.78 A increased from 3.82 A): 3 out of 13 assignments used, quality = 0.98: HD3 PRO 58 + H ALA 416 OK 92 97 95 100 4.2-5.0 1623/2.9=63, ~1621=50, 2164=48, ~8252=42...(16) HA GLU 113 + H ALA 116 OK 65 65 100 99 3.3-4.7 2.9/544=59, 3842/2.9=54, 3824=35, 5.5/3860=35...(11) HA ARG 66 + H LEU 68 OK 35 44 83 97 3.8-5.0 3.6/217=54, 2446=41, 5.3/976=27, 2546/6.6=26...(13) HD3 PRO 112 - H ALA 116 far 0 85 0 - 6.2-7.8 HA GLU 81 - H LEU 368 far 0 69 0 - 7.1-8.9 HA VAL 104 - H ALA 116 far 0 63 0 - 7.2-8.4 HA ARG 48 - H LEU 68 far 0 68 0 - 7.7-8.9 HD3 PRO 112 - H LEU 368 far 0 55 0 - 8.3-11.9 HA2 GLY 110 - H ALA 116 far 0 99 0 - 8.6-10.3 HA GLU 54 - H ALA 416 far 0 99 0 - 8.9-11.0 HD2 PRO 97 - H ALA 116 far 0 99 0 - 9.0-10.7 HA ARG 66 - H LEU 368 far 0 44 0 - 9.1-10.9 HA GLU 113 - H LEU 368 far 0 40 0 - 9.5-12.0 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): 2 out of 14 assignments used, quality = 0.66: QB GLU 67 + H LEU 68 OK 43 46 100 95 2.8-3.6 4.0=69, 3.3/217=35, 2.5/2476=29, 2.5/2477=25...(11) QB GLN 59 + H ALA 416 OK 39 96 43 97 1.0-5.4 1620/2.9=50, 2211=26, ~2206=23, ~2197=22...(22) HB2 GLU 60 - H ALA 416 far 3 63 5 - 2.9-5.5 HB2 PRO 112 - H ALA 116 far 0 100 0 - 4.3-5.9 QB GLU 114 - H ALA 116 far 0 90 0 - 5.1-5.8 HB2 LEU 118 - H ALA 116 far 0 76 0 - 5.3-6.4 HG2 PRO 109 - H ALA 116 far 0 99 0 - 5.7-6.8 HB3 PRO 58 - H ALA 416 far 0 76 0 - 5.8-8.0 QB GLU 85 - H LEU 368 far 0 44 0 - 5.9-8.7 QB GLN 59 - H ALA 116 far 0 96 0 - 6.4-11.1 HB3 PRO 58 - H ALA 116 far 0 76 0 - 6.4-8.7 QB PRO 75 - H LEU 368 far 0 68 0 - 8.2-9.6 HB2 PRO 112 - H LEU 368 far 0 72 0 - 8.5-10.7 QB GLN 105 - H ALA 116 far 0 100 0 - 9.2-11.1 Violated in 0 structures by 0.00 A. Peak 977 from n15no.peaks (0.28, 8.51, 119.75 ppm; 4.76 A): 0 out of 8 assignments used, quality = 0.00: QD2 LEU 62 + H ALA 116 far 0 100 0 - 5.3-7.6 QD2 LEU 62 + H LEU 368 far 0 71 0 - 6.9-11.1 QD2 LEU 62 + H LEU 68 far 0 71 0 - 6.9-9.2 QD1 LEU 73 + H LEU 68 far 0 72 0 - 7.2-9.4 QD2 LEU 62 + H ALA 416 far 0 100 0 - 7.2-8.8 QD1 LEU 73 + H LEU 368 far 0 72 0 - 8.3-10.1 HB3 ARG 44 + H LEU 68 far 0 62 0 - 9.0-10.7 Violated in 20 structures by 0.83 A. Peak 978 from n15no.peaks (0.49, 8.51, 119.75 ppm; 5.50 A increased from 4.44 A): 1 out of 5 assignments used, quality = 0.76: QD1 LEU 62 + H ALA 116 OK 76 96 88 91 4.7-5.8 3745/3805=49, 1274/544=48, 852/165=24, 857/167=21...(8) QD1 LEU 62 - H ALA 416 far 0 96 0 - 6.4-8.0 QD1 LEU 62 - H LEU 368 far 0 65 0 - 8.0-10.4 QD1 LEU 62 - H LEU 68 far 0 65 0 - 9.2-10.7 Violated in 5 structures by 0.04 A. Peak 979 from n15no.peaks (0.75, 8.51, 119.75 ppm; 4.39 A): 0 out of 11 assignments used, quality = 0.00: QD1 LEU 65 + H LEU 68 far 7 72 10 - 4.2-6.1 QD1 LEU 87 + H LEU 68 far 0 62 0 - 4.9-8.3 QD1 LEU 84 + H LEU 368 far 0 62 0 - 5.0-6.7 QD1 LEU 87 + H LEU 368 far 0 62 0 - 5.8-8.1 QD2 LEU 89 + H ALA 116 far 0 90 0 - 6.2-7.5 QD2 LEU 89 + H LEU 368 far 0 59 0 - 6.4-10.6 QD1 LEU 65 + H ALA 116 far 0 100 0 - 7.8-9.8 QD1 LEU 65 + H ALA 416 far 0 100 0 - 7.9-9.8 QD1 LEU 65 + H LEU 368 far 0 72 0 - 8.1-9.9 QD2 LEU 45 + H LEU 68 far 0 46 0 - 10.0-11.3 Violated in 8 structures by 0.06 A. Peak 980 from n15no.peaks (0.98, 8.51, 119.75 ppm; 4.11 A increased from 3.87 A): 1 out of 8 assignments used, quality = 0.64: QD2 LEU 68 + H LEU 68 OK 64 66 98 100 2.4-4.2 809/2.9=79, 4.5=74, 2.1/2514=55, 2.1/2528=46...(14) QD2 LEU 87 - H LEU 368 far 0 51 0 - 4.5-5.8 QG2 VAL 119 - H ALA 116 far 0 100 0 - 4.9-6.3 QD2 LEU 87 - H LEU 68 far 0 51 0 - 5.7-7.6 HG LEU 65 - H LEU 68 far 0 72 0 - 5.8-7.0 QG2 VAL 119 - H ALA 416 far 0 100 0 - 9.8-10.7 HG LEU 65 - H ALA 116 far 0 100 0 - 9.9-11.4 Violated in 2 structures by 0.01 A. Peak 981 from n15no.peaks (1.25, 8.51, 119.75 ppm; 2.97 A): 1 out of 5 assignments used, quality = 1.00: QB ALA 116 + H ALA 116 OK 100 100 100 100 2.0-2.1 2.9=100 HG3 GLN 91 - H LEU 68 far 0 38 0 - 6.3-8.6 HG3 GLN 91 - H ALA 116 far 0 63 0 - 9.0-11.7 QB ALA 116 - H ALA 416 far 0 100 0 - 9.2-9.9 Violated in 0 structures by 0.00 A. Peak 982 from n15no.peaks (1.40, 8.51, 119.75 ppm; 3.25 A): 1 out of 6 assignments used, quality = 0.99: QB ALA 115 + H ALA 116 OK 99 100 100 99 2.0-2.4 1691=88, 2.9/565=53, 1295/533=29, 2.1/3894=24...(17) HG LEU 62 - H ALA 116 far 0 99 0 - 5.8-9.1 HG LEU 62 - H ALA 416 far 0 99 0 - 7.6-11.0 HG LEU 62 - H LEU 68 far 0 69 0 - 9.2-11.4 HG LEU 62 - H LEU 368 far 0 69 0 - 9.9-11.4 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 12 assignments used, quality = 0.68: HB3 LEU 68 + H LEU 68 OK 68 68 100 100 2.2-3.6 3.7=100 QB ALA 63 - H ALA 416 far 0 71 0 - 4.1-5.6 QB ALA 117 - H ALA 116 far 0 100 0 - 4.4-4.7 HB2 LEU 96 - H ALA 116 far 0 83 0 - 5.8-7.8 QB ALA 63 - H LEU 68 far 0 44 0 - 6.0-7.4 HG3 ARG 70 - H LEU 68 far 0 71 0 - 6.2-8.4 HB3 LYS 80 - H LEU 368 far 0 42 0 - 7.7-10.9 HB2 ARG 44 - H LEU 68 far 0 49 0 - 9.2-10.6 HG3 ARG 70 - H LEU 368 far 0 71 0 - 9.5-13.7 QB ALA 63 - H LEU 368 far 0 44 0 - 9.8-11.8 QB ALA 63 - H ALA 116 far 0 71 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 984 from n15no.peaks (2.59, 8.59, 120.69 ppm; 3.55 A): 1 out of 4 assignments used, quality = 0.94: HB2 CYS 69 + H CYS 69 OK 94 96 100 98 2.1-3.3 1.8/986=73, 2552=70, 2551/194=33, 2547/96=25...(8) HD3 ARG 44 - H CYS 69 far 0 85 0 - 7.0-9.7 HB3 PHE 50 - H CYS 69 far 0 71 0 - 7.2-8.5 HB2 CYS 69 - H CYS 369 far 0 96 0 - 9.2-12.3 Violated in 0 structures by 0.00 A. Peak 986 from n15no.peaks (2.51, 8.59, 120.69 ppm; 3.53 A): 1 out of 3 assignments used, quality = 0.98: HB3 CYS 69 + H CYS 69 OK 98 99 100 98 2.1-3.5 1.8/984=72, 2545=72, 4.7/198=32, 311/91=26...(8) HG2 PRO 112 - H CYS 369 far 0 78 0 - 8.8-11.2 HB3 CYS 69 - H CYS 369 far 0 99 0 - 9.5-12.1 Violated in 0 structures by 0.00 A. Peak 987 from n15no.peaks (2.13, 8.59, 120.69 ppm; 3.98 A increased from 3.75 A): 1 out of 7 assignments used, quality = 0.54: HB2 LEU 68 + H CYS 69 OK 54 57 95 99 2.4-4.1 4.1=94, 3.7/959=52, 6.0/986=27, 6.0/984=27...(8) QB GLU 67 - H CYS 69 far 0 97 0 - 4.6-5.4 QB GLN 71 - H CYS 69 far 0 99 0 - 5.3-6.4 HB3 GLN 64 - H CYS 69 far 0 99 0 - 6.4-7.9 QB GLU 85 - H CYS 369 far 0 97 0 - 6.9-9.7 QG GLU 90 - H CYS 69 far 0 99 0 - 8.4-11.9 HG3 MET 83 - H CYS 69 far 0 89 0 - 9.9-12.8 Violated in 1 structures by 0.01 A. Peak 988 from n15no.peaks (3.14, 7.96, 118.73 ppm; 3.97 A): 1 out of 4 assignments used, quality = 0.68: HA CYS 69 + H ARG 70 OK 68 68 100 100 3.5-3.6 3.5=100 HD3 ARG 70 - H ARG 70 far 0 78 0 - 4.3-6.0 HD3 ARG 70 - H ARG 370 far 0 78 0 - 5.7-8.1 HA CYS 69 - H ARG 370 far 0 68 0 - 10.0-12.4 Violated in 0 structures by 0.00 A. Peak 989 from n15no.peaks (2.00, 7.96, 118.73 ppm; 3.15 A): 1 out of 6 assignments used, quality = 0.88: QB ARG 70 + H ARG 70 OK 88 89 100 99 2.2-2.5 3.3=88, 276/222=34, 2.5/2603=29, 2.5/2607=27...(17) QG PRO 75 - H ARG 370 far 0 98 0 - 5.4-6.6 QB ARG 70 - H ARG 370 far 0 89 0 - 5.4-7.3 QG PRO 75 - H ARG 70 far 0 98 0 - 7.9-10.1 HB2 GLU 81 - H ARG 370 far 0 87 0 - 8.6-12.3 QB GLU 76 - H ARG 370 far 0 100 0 - 9.1-11.1 Violated in 0 structures by 0.00 A. Peak 990 from n15no.peaks (0.74, 7.96, 118.73 ppm; 4.53 A increased from 4.03 A): 2 out of 10 assignments used, quality = 0.93: QD1 LEU 87 + H ARG 70 OK 85 100 90 94 1.7-4.7 2560/2544=42, 205/195=31, 2556/3.5=27, 2563/2551=26...(12) QD1 LEU 84 + H ARG 370 OK 54 100 55 98 3.6-5.6 2.3/8249=64, 3026/222=53, 2573/3.3=35, 3006/6.2=32...(11) QD1 LEU 87 - H ARG 370 poor 16 100 25 65 3.4-5.9 3117/8249=21, 3117/2607=20, 2573/3.3=19, 2572/2603=14...(6) ?HB3 LEU 73 - H ARG 70 far 5 95 5 - 4.3-5.5 QD1 LEU 65 - H ARG 70 far 0 95 0 - 4.9-6.9 QD1 LEU 84 - H ARG 70 far 0 100 0 - 6.2-8.9 QD1 LEU 65 - H ARG 370 far 0 95 0 - 7.4-9.3 QD2 LEU 89 - H ARG 370 far 0 100 0 - 8.9-12.1 QD2 LEU 89 - H ARG 70 far 0 100 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 991 from n15no.peaks (0.94, 7.96, 118.73 ppm; 5.35 A increased from 4.51 A): 1 out of 3 assignments used, quality = 0.90: ?HB3 LEU 73 + H ARG 70 OK 90 100 90 100 4.3-5.5 208/136=89, 8275/2544=84, 1904/3.0=64, 1933/990=36 QD2 LEU 68 - H ARG 70 far 0 73 0 - 6.1-7.2 Violated in 2 structures by 0.01 A. Peak 992 from n15no.peaks (1.11, 7.96, 118.73 ppm; 5.50 A increased from 4.64 A): 2 out of 4 assignments used, quality = 0.76: QG2 VAL 88 + H ARG 70 OK 69 100 80 86 4.3-5.8 2561/2551=60, 2557/2544=43, 6.6/990=24, 3164/98=17 ?HB3 LEU 73 + H ARG 70 OK 25 99 100 25 4.3-5.5 2557/2544=24 QG2 VAL 88 - H ARG 370 far 0 100 0 - 5.8-6.7 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 - 5.7-7.5 HD3 ARG 78 + H ARG 74 far 0 100 0 - 7.0-10.4 Violated in 20 structures by 1.43 A. Peak 994 from n15no.peaks (3.20, 8.35, 112.81 ppm; 3.50 A): 3 out of 6 assignments used, quality = 0.85: HD3 PRO 75 + H ARG 374 OK 63 68 95 97 2.2-3.6 1.8/313=71, 2.2/995=54, 2704=23, 2703/289=19...(13) QD ARG 74 + H ARG 74 OK 47 98 50 95 2.2-4.6 1270/3.9=45, 2653/3.0=42, 5.1=33, ~1265=30...(15) HD3 PRO 75 + H ARG 74 OK 26 68 50 77 2.4-4.3 4.8=39, 1.8/2706=20, 4.8/996=15, 7.4/290=10...(12) HD2 ARG 70 - H ARG 374 far 4 73 5 - 3.3-6.5 HD2 ARG 70 - H ARG 74 far 0 73 0 - 3.8-7.9 QD ARG 74 - H ARG 374 far 0 98 0 - 6.2-8.2 Violated in 0 structures by 0.00 A. Peak 995 from n15no.peaks (2.00, 8.35, 112.81 ppm; 4.01 A): 1 out of 7 assignments used, quality = 0.93: QG PRO 75 + H ARG 374 OK 93 98 100 95 1.8-3.4 2.2/313=81, 2.2/994=37, 4.8/292=30, ~1264=10...(10) QG PRO 75 - H ARG 74 far 0 98 0 - 4.4-5.9 QB GLU 76 - H ARG 374 far 0 100 0 - 4.5-6.5 QB ARG 70 - H ARG 374 far 0 89 0 - 5.0-7.4 QB ARG 70 - H ARG 74 far 0 89 0 - 5.1-6.2 QB GLU 76 - H ARG 74 far 0 100 0 - 7.0-8.3 QB GLN 82 - H ARG 74 far 0 100 0 - 8.2-10.4 Violated in 0 structures by 0.00 A. Peak 996 from n15no.peaks (1.77, 8.35, 112.81 ppm; 3.83 A increased from 3.61 A): 2 out of 15 assignments used, quality = 0.81: HB3 ARG 74 + H ARG 74 OK 58 63 93 100 3.2-4.1 3.9=97, ~1265=32, ~2653=22, 3.2/994=21...(13) QE MET 83 + H ARG 74 OK 56 100 60 94 2.8-4.4 8128/290=39, 2648/3.6=39, 1635/5.0=38, 1643/5.9=26...(10) ?HB3 LEU 73 - H ARG 74 poor 20 26 75 - 3.1-4.2 HG2 ARG 70 - H ARG 74 far 2 71 3 - 3.7-6.8 HB3 ARG 74 - H ARG 374 far 0 63 0 - 4.1-6.4 HG2 ARG 70 - H ARG 374 far 0 71 0 - 4.2-7.2 QE MET 83 - H ARG 374 far 0 100 0 - 5.2-7.6 QB LEU 84 - H ARG 74 far 0 93 0 - 5.2-8.7 QB LEU 84 - H ARG 374 far 0 93 0 - 6.0-8.6 HG2 ARG 78 - H ARG 74 far 0 100 0 - 6.4-9.8 QD LYS 80 - H ARG 374 far 0 63 0 - 7.8-9.7 QD LYS 80 - H ARG 74 far 0 63 0 - 8.5-10.6 HB2 LEU 86 - H ARG 74 far 0 100 0 - 9.0-10.6 HG2 ARG 78 - H ARG 374 far 0 100 0 - 9.9-12.6 Violated in 0 structures by 0.00 A. Peak 997 from n15no.peaks (1.54, 8.35, 112.81 ppm; 4.11 A increased from 3.29 A): 0 out of 6 assignments used, quality = 0.00: HG3 ARG 70 - H ARG 74 far 14 90 15 - 3.9-5.7 ?HB3 LEU 73 - H ARG 74 lone 6 56 90 12 3.1-4.2 213/314=12 HG3 ARG 70 - H ARG 374 far 5 90 5 - 3.8-7.0 HB3 ARG 78 - H ARG 74 far 0 90 0 - 5.7-7.0 HB3 ARG 78 - H ARG 374 far 0 90 0 - 8.8-10.0 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 4 assignments used, quality = 0.99: HB2 LEU 73 + H ARG 74 OK 91 99 93 100 1.9-4.3 1.8/997=81, 4.6=79, 4.0/290=59, 3.1/1001=39...(15) ?HB3 LEU 73 + H ARG 74 OK 90 91 100 98 3.1-4.2 752/290=86, 235/3.6=38, 1920/5.0=32, 1781/5.0=30...(10) HB2 LEU 73 - H ARG 374 far 0 99 0 - 5.9-8.8 Violated in 0 structures by 0.00 A. Peak 999 from n15no.peaks (0.94, 8.35, 112.81 ppm; 4.40 A): 1 out of 2 assignments used, quality = 1.00: ?HB3 LEU 73 + H ARG 74 OK 100 100 100 100 3.1-4.2 1900/4.6=61, 2649/3.6=59, 1906/290=55, 1919/5.0=51...(11) Violated in 0 structures by 0.00 A. Peak 1001 from n15no.peaks (-0.64, 8.35, 112.81 ppm; 4.82 A): 2 out of 2 assignments used, quality = 0.98: QD2 LEU 73 + H ARG 74 OK 97 100 98 100 2.9-4.7 5.0=89, 3.1/997=76, 106/290=66, 1341/291=44...(13) QD2 LEU 73 + H ARG 374 OK 31 100 35 87 4.0-6.4 2.1/1929=34, 6.9/313=32, 1790=28, 1930/5.2=24...(8) Violated in 0 structures by 0.00 A. Peak 1002 from n15no.peaks (0.27, 8.35, 112.81 ppm; 4.73 A): 3 out of 4 assignments used, quality = 1.00: QD1 LEU 73 + H ARG 74 OK 99 99 100 100 1.1-2.6 5.0=84, 1928/290=75, 3.1/997=74, 2.1/1001=56...(16) QD1 LEU 73 + H ARG 374 OK 82 99 98 85 2.8-4.6 1929=40, 6.9/313=31, 1930/5.2=23, 2.1/1790=23...(8) ?HB3 LEU 73 + H ARG 74 OK 21 39 100 56 3.1-4.2 755/290=16, 237/3.6=16, 1777/5.0=14, 1915/5.4=11...(6) 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 9 assignments used, quality = 0.94: ?HB3 LEU 73 + H ARG 74 OK 80 97 95 88 3.1-4.2 1918/5.0=38, 754/290=31, 236/3.6=30, 1901/4.6=26...(9) HG LEU 73 + H ARG 74 OK 71 73 98 99 1.3-3.6 3.0/997=61, 5.4=45, 2.1/1001=43, 5.2/290=40...(14) QD1 LEU 84 - H ARG 74 far 3 63 5 - 2.5-6.7 QD1 LEU 87 - H ARG 74 far 3 63 5 - 4.1-6.3 HG LEU 73 - H ARG 374 far 2 73 3 - 4.0-6.8 QD1 LEU 84 - H ARG 374 far 0 63 0 - 4.7-6.9 QD1 LEU 87 - H ARG 374 far 0 63 0 - 6.0-7.6 QD1 LEU 65 - H ARG 74 far 0 93 0 - 9.8-12.3 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 8 assignments used, quality = 0.41: QG1 VAL 77 + H ARG 74 OK 41 96 53 81 4.0-4.6 2.1/1739=46, 8196/1929=23, 2694/5.9=19, 2770/305=15...(8) QG2 VAL 77 - H ARG 74 poor 18 100 25 72 3.9-5.9 1739=48, 1730/996=17, 1735/4.8=17, 1735/2706=11 ?HB3 LEU 73 - H ARG 74 lone 6 100 100 6 3.1-4.2 2681/2704=6 QG1 VAL 77 - H ARG 374 far 2 96 3 - 4.2-5.5 QD2 LEU 86 - H ARG 74 far 0 100 0 - 4.7-5.7 QG2 VAL 77 - H ARG 374 far 0 100 0 - 6.2-7.9 QD2 LEU 86 - H ARG 374 far 0 100 0 - 7.4-9.5 Violated in 16 structures by 0.11 A. Peak 1005 from n15no.peaks (2.38, 9.83, 119.07 ppm; 4.13 A): 1 out of 2 assignments used, quality = 0.92: HG2 GLU 76 + H GLU 76 OK 92 97 95 99 1.6-4.4 1.8/1011=78, 2737=69, 2748/3.0=68, 5.0/294=44...(10) HG2 GLU 76 - H GLU 376 far 0 97 0 - 6.8-8.9 Violated in 2 structures by 0.02 A. Peak 1007 from n15no.peaks (0.90, 9.83, 119.07 ppm; 4.03 A): 2 out of 8 assignments used, quality = 0.98: QG1 VAL 77 + H GLU 76 OK 96 100 100 97 3.3-3.8 2763/294=59, 4.3/296=37, 2770=31, 2694/3.5=27...(11) QG1 VAL 77 + H GLU 376 OK 45 100 55 81 3.3-4.6 ~1731=29, 2770=28, 2779/4.9=22, 3146/3.4=21...(7) QG2 VAL 77 - H GLU 376 far 0 96 0 - 4.6-5.4 QG2 VAL 77 - H GLU 76 far 0 96 0 - 4.8-6.0 QD2 LEU 86 - H GLU 376 far 0 99 0 - 8.4-9.7 QD2 LEU 86 - H GLU 76 far 0 99 0 - 8.6-9.6 Violated in 0 structures by 0.00 A. Peak 1008 from n15no.peaks (0.74, 9.83, 119.07 ppm; 5.50 A increased from 5.08 A): 1 out of 6 assignments used, quality = 0.41: QD1 LEU 84 + H GLU 76 OK 41 99 43 99 4.1-6.3 3007/3.5=82, 2697/3.9=81, 2680/2705=56 QD1 LEU 84 - H GLU 376 far 0 99 0 - 7.1-10.3 QD1 LEU 87 - H GLU 76 far 0 99 0 - 7.5-9.8 QD1 LEU 87 - H GLU 376 far 0 99 0 - 7.7-9.1 Violated in 14 structures by 0.37 A. Peak 1009 from n15no.peaks (1.51, 9.83, 119.07 ppm; 4.58 A): 0 out of 7 assignments used, quality = 0.00: HG3 ARG 70 + H GLU 376 far 0 87 0 - 4.8-8.3 HB3 LYS 80 + H GLU 76 far 0 96 0 - 6.4-7.7 HB3 ARG 78 + H GLU 76 far 0 87 0 - 6.7-7.2 HG3 ARG 70 + H GLU 76 far 0 87 0 - 8.0-10.8 HB3 ARG 78 + H GLU 376 far 0 87 0 - 8.2-9.1 Violated in 20 structures by 0.77 A. Peak 1010 from n15no.peaks (2.01, 9.83, 119.07 ppm; 3.30 A): 2 out of 5 assignments used, quality = 0.94: QB GLU 76 + H GLU 76 OK 85 85 100 100 2.0-2.7 3.1=100 QG PRO 75 + H GLU 76 OK 62 76 100 82 1.7-1.8 2.2/310=37, 4.8=33, 2.2/2705=23, 995/292=19...(8) QG PRO 75 - H GLU 376 far 0 76 0 - 6.2-7.8 QB GLU 76 - H GLU 376 far 0 85 0 - 7.0-8.8 QB GLN 82 - H GLU 76 far 0 97 0 - 9.2-11.0 Violated in 0 structures by 0.00 A. Peak 1011 from n15no.peaks (2.29, 9.83, 119.07 ppm; 4.06 A): 1 out of 2 assignments used, quality = 0.84: HG3 GLU 76 + H GLU 76 OK 84 100 85 99 3.1-4.5 1.8/1005=74, 2741=66, ~2748=43, ~2744=43...(11) HG3 GLU 76 - H GLU 376 far 0 100 0 - 7.3-10.2 Violated in 3 structures by 0.05 A. Peak 1012 from n15no.peaks (1.80, 9.83, 119.07 ppm; 3.87 A): 1 out of 10 assignments used, quality = 0.56: HB3 ARG 74 + H GLU 376 OK 56 100 90 63 2.5-4.0 3.9/292=33, 3.2/311=21, 2677/2705=14, 2684/5.6=12 QE MET 83 - H GLU 76 far 0 76 0 - 4.3-6.2 HB3 ARG 74 - H GLU 76 far 0 100 0 - 4.5-5.6 HG LEU 84 - H GLU 76 far 0 78 0 - 5.0-9.5 QE MET 83 - H GLU 376 far 0 76 0 - 6.0-7.4 HG2 ARG 78 - H GLU 76 far 0 63 0 - 7.4-9.5 HG2 ARG 78 - H GLU 376 far 0 63 0 - 7.7-11.9 HG LEU 87 - H GLU 376 far 0 96 0 - 9.2-11.7 HG LEU 87 - H GLU 76 far 0 96 0 - 9.2-11.6 HG LEU 84 - H GLU 376 far 0 78 0 - 9.9-13.6 Violated in 2 structures by 0.04 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 - 5.1-6.6 Violated in 20 structures by 2.00 A. Peak 1015 from n15no.peaks (2.36, 7.78, 114.15 ppm; 4.45 A increased from 4.19 A): 1 out of 2 assignments used, quality = 0.53: HG2 GLU 76 + H VAL 77 OK 53 57 95 98 3.0-4.5 5.0=71, 5.0/294=52, 2748/3.6=39, 2779/2763=34...(9) HG2 GLU 76 - H VAL 377 far 0 57 0 - 5.1-8.1 Violated in 2 structures by 0.02 A. Peak 1016 from n15no.peaks (2.20, 7.78, 114.15 ppm; 3.92 A increased from 3.49 A): 1 out of 3 assignments used, quality = 0.98: HB VAL 77 + H VAL 77 OK 98 98 100 100 2.6-3.9 4.0=97, 2.1/2763=71, 2.1/1737=71, 4.4/295=51...(11) HB VAL 77 - H VAL 377 far 0 98 0 - 5.3-7.4 HB2 MET 83 - H VAL 77 far 0 83 0 - 6.4-7.6 Violated in 0 structures by 0.00 A. Peak 1017 from n15no.peaks (2.00, 7.78, 114.15 ppm; 4.15 A increased from 3.69 A): 2 out of 7 assignments used, quality = 1.00: QB GLU 76 + H VAL 77 OK 100 100 100 100 3.0-4.0 4.0=100 QG PRO 75 + H VAL 77 OK 56 98 63 91 3.5-4.4 2.2/304=49, 4.8/294=48, 3286=46, 7.5/1015=16...(6) QB GLU 76 - H VAL 377 far 0 100 0 - 5.3-7.5 QG PRO 75 - H VAL 377 far 0 98 0 - 5.7-7.4 QB ARG 70 - H VAL 377 far 0 89 0 - 7.8-9.1 QB GLN 82 - H VAL 77 far 0 100 0 - 8.5-10.3 QB ARG 70 - H VAL 77 far 0 89 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 1018 from n15no.peaks (1.75, 7.78, 114.15 ppm; 4.54 A increased from 3.63 A): 1 out of 10 assignments used, quality = 0.58: QE MET 83 + H VAL 77 OK 58 71 85 97 2.8-4.9 1025/295=80, 1730/1737=45, 1645/1019=40, 1643/6.4=23...(10) HG2 ARG 78 - H VAL 77 far 0 83 0 - 4.7-6.7 QD LYS 80 - H VAL 77 far 0 99 0 - 4.9-7.2 HG2 ARG 70 - H VAL 377 far 0 100 0 - 6.4-9.7 QE MET 83 - H VAL 377 far 0 71 0 - 6.6-8.4 QB LEU 84 - H VAL 77 far 0 99 0 - 8.0-10.3 HG2 ARG 70 - H VAL 77 far 0 100 0 - 8.7-12.1 HG2 ARG 78 - H VAL 377 far 0 83 0 - 9.2-13.3 Violated in 2 structures by 0.05 A. Peak 1019 from n15no.peaks (1.53, 7.78, 114.15 ppm; 5.03 A increased from 4.02 A): 1 out of 6 assignments used, quality = 1.00: HB3 ARG 78 + H VAL 77 OK 100 100 100 100 4.1-4.9 1026/295=90, 1729/1737=66, 2776/4.0=57, 2.9/2832=56...(9) HG3 ARG 70 - H VAL 377 far 0 100 0 - 6.4-9.3 HG3 ARG 70 - H VAL 77 far 0 100 0 - 8.6-11.5 HB3 ARG 78 - H VAL 377 far 0 100 0 - 9.1-10.8 Violated in 0 structures by 0.00 A. Peak 1020 from n15no.peaks (3.07, 8.03, 122.12 ppm; 5.45 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 4.7-5.5 2835=94, 3.5/1026=91, 1.8/1021=81, 273/2.9=80...(11) HE2 LYS 80 - H ARG 78 poor 15 93 23 71 4.7-6.6 2877/5.7=29, 2893/7.9=26, 2874/8.6=22, 1029/4.6=18 Violated in 2 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 2 assignments used, quality = 0.77: HD3 ARG 78 + H ARG 78 OK 77 100 78 100 4.7-5.7 2837=95, 3.5/1026=92, 3.0/2831=80, 1.8/2835=79...(11) HB3 TRP 72 - H ARG 78 far 0 100 0 - 9.9-12.2 Violated in 8 structures by 0.05 A. Peak 1022 from n15no.peaks (2.60, 8.03, 122.12 ppm; 4.69 A): 0 out of 1 assignment used, quality = 0.00: HG2 MET 83 + H ARG 78 far 2 100 3 - 4.6-7.3 Violated in 20 structures by 1.72 A. Peak 1023 from n15no.peaks (2.39, 8.03, 122.12 ppm; 4.62 A): 0 out of 3 assignments used, quality = 0.00: HG2 GLU 76 + H ARG 78 far 0 100 0 - 4.9-6.1 HG2 GLU 76 + H ARG 378 far 0 100 0 - 6.5-9.1 HG2 GLU 81 + H ARG 78 far 0 68 0 - 8.7-10.9 Violated in 20 structures by 0.67 A. Peak 1024 from n15no.peaks (2.19, 8.03, 122.12 ppm; 4.59 A increased from 3.67 A): 1 out of 2 assignments used, quality = 1.00: HB VAL 77 + H ARG 78 OK 100 100 100 100 2.7-4.5 4.4=100 HB VAL 77 - H ARG 378 far 0 100 0 - 7.1-9.2 Violated in 0 structures by 0.00 A. Peak 1025 from n15no.peaks (1.75, 8.03, 122.12 ppm; 3.68 A increased from 3.27 A): 1 out of 8 assignments used, quality = 0.67: QE MET 83 + H ARG 78 OK 67 71 98 97 2.0-3.8 1647=62, 1645/1026=43, 1018/295=42, 1730/1738=30...(15) HG2 ARG 78 - H ARG 78 poor 17 83 20 - 3.3-5.2 QD LYS 80 - H ARG 78 far 0 99 0 - 4.3-6.6 HG2 ARG 70 - H ARG 378 far 0 100 0 - 6.9-9.7 QB LEU 84 - H ARG 78 far 0 99 0 - 7.8-10.3 QE MET 83 - H ARG 378 far 0 71 0 - 8.4-9.9 HG2 ARG 70 - H ARG 78 far 0 100 0 - 9.7-13.3 Violated in 1 structures by 0.03 A. Peak 1026 from n15no.peaks (1.52, 8.03, 122.12 ppm; 3.48 A): 1 out of 5 assignments used, quality = 0.98: HB3 ARG 78 + H ARG 78 OK 98 100 100 99 2.8-3.2 4.1=63, 1645/1647=46, 2.9/2831=35, 1729/1738=32...(12) HG3 ARG 70 - H ARG 378 far 0 100 0 - 6.6-9.8 HB3 LYS 80 - H ARG 78 far 0 68 0 - 6.8-7.8 HG3 ARG 70 - H ARG 78 far 0 100 0 - 9.6-12.0 Violated in 0 structures by 0.00 A. Peak 1027 from n15no.peaks (0.89, 8.03, 122.12 ppm; 3.75 A increased from 3.33 A): 2 out of 6 assignments used, quality = 0.99: QG1 VAL 77 + H ARG 78 OK 95 96 100 100 3.0-3.7 2764=71, 2.1/1738=62, 672/3.6=57, 2763/295=54...(15) QG2 VAL 77 + H ARG 78 OK 77 100 78 100 2.2-3.9 1738=84, 2.1/2764=56, 1737/295=55, 1729/1026=43...(14) QG1 VAL 77 - H ARG 378 far 0 96 0 - 5.1-6.1 QG2 VAL 77 - H ARG 378 far 0 100 0 - 6.7-8.2 QD2 LEU 86 - H ARG 78 far 0 100 0 - 7.7-8.9 Violated in 0 structures by 0.00 A. Peak 1028 from n15no.peaks (0.89, 7.78, 114.15 ppm; 2.97 A): 2 out of 8 assignments used, quality = 0.97: QG1 VAL 77 + H VAL 77 OK 92 96 100 97 1.7-2.3 2763=46, 672/2.9=45, 2.1/1737=40, 2.1/1016=39...(13) QG2 VAL 77 + H VAL 77 OK 58 100 60 97 2.7-3.8 1737=45, 2.1/2763=42, 2.1/1016=39, 1738/295=32...(15) QG1 VAL 77 - H VAL 377 far 0 96 0 - 3.3-4.8 QG2 VAL 77 - H VAL 377 far 0 100 0 - 4.9-6.6 QD2 LEU 86 - H VAL 77 far 0 100 0 - 8.2-9.2 QD2 LEU 86 - H VAL 377 far 0 100 0 - 9.7-11.4 Violated in 0 structures by 0.00 A. Peak 1029 from n15no.peaks (3.07, 8.54, 115.25 ppm; 4.64 A): 2 out of 2 assignments used, quality = 0.88: HD2 ARG 78 + H SER 79 OK 82 100 83 100 1.9-5.1 3.5/1035=74, 3.0/2830=65, 1.8/1030=60, 2839=57...(10) HE2 LYS 80 + H SER 79 OK 31 93 35 95 4.4-5.6 ~2876=46, 1039/4.6=41, 2877/3.0=37, 285/6.2=30...(9) Violated in 1 structures by 0.01 A. Peak 1030 from n15no.peaks (2.76, 8.54, 115.25 ppm; 5.41 A increased from 4.56 A): 1 out of 3 assignments used, quality = 0.96: HD3 ARG 78 + H SER 79 OK 96 96 100 100 2.1-5.3 3.5/1035=89, 2838=87, 3.0/2830=81, 1.8/2839=76...(10) QB PRO 40 - H SER 79 far 0 73 0 - 8.7-11.8 HB3 TRP 72 - H SER 79 far 0 100 0 - 8.7-12.7 Violated in 0 structures by 0.00 A. Peak 1031 from n15no.peaks (2.47, 8.54, 115.25 ppm; 3.68 A): 0 out of 1 assignment used, quality = 0.00: QG GLN 82 + H SER 79 far 2 63 3 - 3.6-7.6 Violated in 19 structures by 1.90 A. Peak 1032 from n15no.peaks (2.36, 8.54, 115.25 ppm; 3.57 A): 0 out of 2 assignments used, quality = 0.00: HG2 GLU 76 + H SER 79 far 0 57 0 - 8.5-9.8 HG2 GLU 76 + H SER 379 far 0 57 0 - 9.2-11.8 Violated in 20 structures by 5.22 A. Peak 1033 from n15no.peaks (1.85, 8.54, 115.25 ppm; 3.63 A): 0 out of 1 assignment used, quality = 0.00: HB2 LYS 80 + H SER 79 far 0 81 0 - 6.4-7.4 Violated in 20 structures by 3.37 A. Peak 1034 from n15no.peaks (1.76, 8.54, 115.25 ppm; 3.87 A increased from 3.64 A): 2 out of 7 assignments used, quality = 0.92: QE MET 83 + H SER 79 OK 80 97 88 95 2.1-4.1 1645/1035=49, 1647/4.6=40, 1650/4.6=25, 8127/6.2=23...(12) HG2 ARG 78 + H SER 79 OK 61 99 63 99 2.6-4.4 2.9/1035=64, 2830=61, 3.8/328=56, 3.0/1030=34...(9) QD LYS 80 - H SER 79 far 0 81 0 - 5.2-6.7 QB LEU 84 - H SER 79 far 0 99 0 - 8.0-9.9 HG2 ARG 70 - H SER 379 far 0 87 0 - 8.4-10.5 HB2 LEU 86 - H SER 79 far 0 100 0 - 9.6-11.7 Violated in 0 structures by 0.00 A. Peak 1035 from n15no.peaks (1.51, 8.54, 115.25 ppm; 3.59 A): 1 out of 4 assignments used, quality = 0.85: HB3 ARG 78 + H SER 79 OK 85 87 100 98 1.9-3.5 3.0/328=61, 4.6=47, 2.9/2830=39, 4.1/321=31...(12) HB3 LYS 80 - H SER 79 far 0 96 0 - 7.0-7.6 HG3 ARG 70 - H SER 379 far 0 87 0 - 8.3-11.2 Violated in 0 structures by 0.00 A. Peak 1036 from n15no.peaks (0.90, 8.54, 115.25 ppm; 5.50 A increased from 4.86 A): 1 out of 5 assignments used, quality = 0.60: QG2 VAL 77 + H SER 79 OK 60 96 63 100 4.0-6.2 2766=94, 1729/1035=77, 1738/4.6=71, 2786/4.9=65...(13) QG1 VAL 77 - H SER 79 far 0 100 0 - 6.0-7.0 QD2 LEU 86 - H SER 79 far 0 99 0 - 6.7-8.7 QG1 VAL 77 - H SER 379 far 0 100 0 - 7.9-9.6 Violated in 7 structures by 0.16 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 2.3-3.8 1.8/1039=83, 2.5/1040=80, 2895=64, 2876/3.6=61...(11) Violated in 0 structures by 0.00 A. Peak 1039 from n15no.peaks (3.08, 9.09, 119.98 ppm; 4.62 A): 1 out of 2 assignments used, quality = 1.00: HE2 LYS 80 + H LYS 80 OK 100 100 100 100 1.8-2.1 2.5/1040=76, 1.8/1037=75, 285/2.9=63, 2893=60...(16) HD2 ARG 78 - H LYS 80 far 0 87 0 - 6.4-9.3 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 7 assignments used, quality = 0.93: QD LYS 80 + H LYS 80 OK 93 93 100 100 2.1-3.5 2.5/1039=60, 5.1=59, 284/2.9=58, 2.5/1041=58...(12) QE MET 83 - H LYS 80 poor 17 87 20 - 3.2-5.7 HG2 ARG 70 - H LYS 380 far 0 97 0 - 6.0-9.4 QB LEU 84 - H LYS 80 far 0 100 0 - 6.1-8.0 HG2 ARG 78 - H LYS 80 far 0 95 0 - 7.0-8.5 HB2 LEU 86 - H LYS 80 far 0 98 0 - 9.6-11.9 Violated in 0 structures by 0.00 A. Peak 1041 from n15no.peaks (1.17, 9.09, 119.98 ppm; 4.74 A): 1 out of 2 assignments used, quality = 1.00: HG3 LYS 80 + H LYS 80 OK 100 100 100 100 2.1-3.8 5.1=82, 2.5/1040=79, 3.6/1039=61, 3.6/1037=58...(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 2.6-3.6 4.0=100 HB3 ARG 78 - H LYS 80 far 0 87 0 - 5.8-7.0 HG3 ARG 70 - H LYS 380 far 0 87 0 - 6.6-9.8 Violated in 0 structures by 0.00 A. Peak 1043 from n15no.peaks (1.88, 9.09, 119.98 ppm; 4.43 A): 1 out of 1 assignment used, quality = 0.99: HB2 LYS 80 + H LYS 80 OK 99 99 100 100 2.9-3.7 4.0=100 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 3.0-4.4 2.5/2896=75, 3.6/1047=72, 4.8/1049=64, 4.8/1048=64...(11) HD2 ARG 66 - H GLU 381 far 0 60 0 - 8.3-12.4 HD3 ARG 66 - H GLU 381 far 0 78 0 - 8.4-12.0 HD2 ARG 78 - H GLU 81 far 0 100 0 - 8.6-11.6 Violated in 0 structures by 0.00 A. Peak 1046 from n15no.peaks (0.74, 8.71, 116.92 ppm; 4.55 A): 1 out of 5 assignments used, quality = 0.93: QD1 LEU 84 + H GLU 81 OK 93 100 95 98 3.2-4.5 2861/3.6=60, 1074/350=50, 2849/1048=49, 2860/2888=45...(6) QD1 LEU 87 - H GLU 81 far 0 100 0 - 7.2-10.2 QD1 LEU 87 - H GLU 381 far 0 100 0 - 9.0-12.0 QD2 LEU 89 - H GLU 81 far 0 100 0 - 9.5-12.5 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 2.1-4.3 3.0/1049=75, 3.0/1048=74, 2.5/2896=57, 5.4=54...(12) Violated in 0 structures by 0.00 A. Peak 1048 from n15no.peaks (1.51, 8.71, 116.92 ppm; 3.74 A): 1 out of 4 assignments used, quality = 0.95: HB3 LYS 80 + H GLU 81 OK 95 96 100 100 1.7-2.7 1.8/1049=75, 4.7=52, 3.0/1047=46, 4.0/334=40...(13) HG3 ARG 70 - H GLU 381 far 0 87 0 - 5.7-9.6 HB3 ARG 78 - H GLU 81 far 0 87 0 - 8.2-9.4 Violated in 0 structures by 0.00 A. Peak 1049 from n15no.peaks (1.89, 8.71, 116.92 ppm; 3.70 A increased from 3.11 A): 1 out of 1 assignment used, quality = 0.80: HB2 LYS 80 + H GLU 81 OK 80 83 98 99 3.1-3.7 1.8/1048=73, 4.7=50, 3.0/1047=45, 4.0/334=39...(13) 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 5 assignments used, quality = 0.87: HB2 GLU 81 + H GLU 81 OK 87 87 100 100 3.6-3.6 4.0=79, 1.8/2920=69, 2.9/1051=57, 2.9/1052=56...(11) QB GLN 82 - H GLU 81 far 0 100 0 - 4.0-5.0 QB ARG 70 - H GLU 381 far 0 89 0 - 6.3-7.7 QG PRO 75 - H GLU 81 far 0 98 0 - 6.4-8.7 QB GLU 76 - H GLU 81 far 0 100 0 - 8.8-10.3 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 2 assignments used, quality = 0.80: HG3 GLU 81 + H GLU 81 OK 80 83 98 99 2.3-3.6 1.8/1052=71, 2.9/1050=56, 2.9/2920=53, 2913=49...(11) HB2 MET 83 - H GLU 81 far 0 83 0 - 4.7-6.8 Violated in 3 structures by 0.01 A. Peak 1052 from n15no.peaks (2.42, 8.71, 116.92 ppm; 3.69 A): 1 out of 3 assignments used, quality = 0.96: HG2 GLU 81 + H GLU 81 OK 96 99 98 99 1.9-3.8 1.8/1051=75, 2912=69, 2.9/1050=58, 2.9/2920=55...(11) QG GLN 82 - H GLU 81 far 0 83 0 - 3.9-5.3 HG3 GLN 71 - H GLU 381 far 0 73 0 - 5.5-9.5 Violated in 1 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 3.3-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 1054 from n15no.peaks (3.09, 7.85, 118.66 ppm; 5.41 A increased from 5.09 A): 1 out of 2 assignments used, quality = 0.92: HE2 LYS 80 + H GLN 82 OK 92 95 98 99 4.7-5.5 3.6/1061=79, 4.8/1060=60, 2894/335=58, 285/2905=54...(8) HD2 ARG 66 - H GLN 382 far 0 100 0 - 8.4-12.2 Violated in 1 structures by 0.00 A. Peak 1055 from n15no.peaks (2.74, 7.85, 118.66 ppm; 4.79 A): 0 out of 0 assignments used, quality = 0.00: Peak 1056 from n15no.peaks (2.47, 7.85, 118.66 ppm; 3.22 A): 1 out of 3 assignments used, quality = 0.64: QG GLN 82 + H GLN 82 OK 64 81 95 84 2.1-3.3 1348/3.0=46, 4.4=39, 4.3/347=30, 7.1/1062=9...(7) HG3 GLN 71 - H GLN 382 far 0 89 0 - 7.4-11.4 QB GLU 90 - H GLN 82 far 0 100 0 - 9.3-11.9 Violated in 3 structures by 0.01 A. Peak 1057 from n15no.peaks (2.37, 7.85, 118.66 ppm; 3.41 A): 0 out of 2 assignments used, quality = 0.00: HG2 GLU 85 + H GLN 82 far 0 85 0 - 3.9-5.4 HG2 GLU 67 + H GLN 382 far 0 100 0 - 8.8-10.7 Violated in 20 structures by 1.10 A. Peak 1058 from n15no.peaks (2.23, 7.85, 118.66 ppm; 3.85 A): 1 out of 3 assignments used, quality = 0.98: HG3 GLU 81 + H GLN 82 OK 98 99 100 99 1.9-3.8 2914=77, 1.8/2911=54, 2.9/1062=50, 2913/335=43...(9) HB2 MET 83 - H GLN 82 far 7 99 8 - 3.9-6.0 HG3 GLU 67 - H GLN 382 far 0 65 0 - 7.1-9.0 Violated in 0 structures by 0.00 A. Peak 1059 from n15no.peaks (1.91, 7.85, 118.66 ppm; 3.43 A): 0 out of 1 assignment used, quality = 0.00: HB2 ARG 74 + H GLN 82 far 0 92 0 - 9.4-11.4 Violated in 20 structures by 7.36 A. Peak 1060 from n15no.peaks (1.51, 7.85, 118.66 ppm; 4.74 A increased from 4.22 A): 1 out of 4 assignments used, quality = 0.93: HB3 LYS 80 + H GLN 82 OK 93 96 98 100 4.0-4.8 3.0/1061=73, 1048/335=73, 3.0/2905=61, 4.8/1054=40...(10) HG3 ARG 70 - H GLN 382 far 0 87 0 - 6.9-9.7 HB3 ARG 78 - H GLN 82 far 0 87 0 - 7.2-8.6 Violated in 1 structures by 0.00 A. Peak 1061 from n15no.peaks (1.65, 7.85, 118.66 ppm; 4.31 A): 1 out of 3 assignments used, quality = 0.37: HG2 LYS 80 + H GLN 82 OK 37 71 55 96 3.6-6.5 3.0/1060=55, 3.7/2905=44, 5.4/339=41, 3.6/1054=40...(10) HB3 MET 83 - H GLN 82 far 4 89 5 - 4.1-6.0 Violated in 10 structures by 0.93 A. Peak 1062 from n15no.peaks (1.97, 7.85, 118.66 ppm; 4.37 A increased from 3.50 A): 1 out of 4 assignments used, quality = 0.60: HB3 GLU 81 + H GLN 82 OK 60 60 100 100 3.9-4.4 4.6=85, 2.9/1058=73, 4.0/339=61, 2.9/2911=51...(10) QB ARG 70 - H GLN 382 far 0 97 0 - 6.7-8.2 QG PRO 75 - H GLN 82 far 0 87 0 - 7.7-9.6 QB GLU 76 - H GLN 82 far 0 78 0 - 9.9-11.3 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 4 assignments used, quality = 0.95: HG3 GLN 91 + HE21 GLN 91 OK 95 95 100 100 2.1-4.0 3.5=100 HB3 LEU 62 - HE21 GLN 91 poor 16 78 35 58 3.2-7.4 ~8208=31, ~3222=21, 1161/1.7=17, ~2264=5 QG2 THR 56 - HE21 GLN 91 far 0 98 0 - 5.9-8.0 HB3 LEU 62 - HE21 GLN 391 far 0 78 0 - 7.7-10.7 Violated in 0 structures by 0.00 A. Peak 1064 from n15no.peaks (1.62, 6.67, 114.91 ppm; 4.31 A): 1 out of 7 assignments used, quality = 0.86: QB ALA 95 + HE21 GLN 91 OK 86 99 88 99 2.8-4.9 1719/1.7=82, 1720=65, 2.1/416=47, ~446=36...(8) QG ARG 48 - HE21 GLN 91 far 15 100 15 - 3.8-6.3 QG ARG 66 - HE21 GLN 91 far 0 63 0 - 6.9-11.0 QG ARG 66 - HE21 GLN 391 far 0 63 0 - 8.4-10.6 QB ALA 43 - HE21 GLN 91 far 0 97 0 - 9.0-11.4 QG ARG 46 - HE21 GLN 91 far 0 63 0 - 9.0-11.3 QB ALA 95 - HE21 GLN 391 far 0 99 0 - 9.1-10.4 Violated in 3 structures by 0.04 A. Peak 1065 from n15no.peaks (1.83, 6.67, 114.91 ppm; 4.43 A): 1 out of 5 assignments used, quality = 0.99: HG2 GLN 91 + HE21 GLN 91 OK 99 99 100 100 2.9-4.0 3.5=100 HG3 PRO 112 - HE21 GLN 91 far 0 98 0 - 7.1-9.9 HG LEU 86 - HE21 GLN 91 far 0 71 0 - 8.7-14.2 HG3 PRO 112 - HE21 GLN 391 far 0 98 0 - 8.9-11.4 HG LEU 87 - HE21 GLN 91 far 0 78 0 - 9.9-13.4 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 5 assignments used, quality = 0.00: HD2 ARG 70 - H MET 383 poor 17 87 63 30 4.2-7.3 2577/3014=15, 2570/7.5=13, 1641/1648=5 HA LEU 73 - H MET 83 far 0 71 0 - 5.4-7.5 QD ARG 74 - H MET 83 far 0 92 0 - 7.0-10.1 QD ARG 74 - H MET 383 far 0 92 0 - 9.6-12.4 HD2 ARG 44 - H MET 83 far 0 65 0 - 9.6-11.7 Violated in 6 structures by 0.24 A. Peak 1067 from n15no.peaks (3.07, 8.24, 119.02 ppm; 4.97 A): 0 out of 4 assignments used, quality = 0.00: HE2 LYS 80 + H MET 83 far 0 93 0 - 5.6-6.5 HD2 ARG 78 + H MET 83 far 0 100 0 - 7.0-9.6 HD2 ARG 66 + H MET 383 far 0 78 0 - 7.5-10.6 HD3 ARG 66 + H MET 383 far 0 60 0 - 7.6-10.4 Violated in 20 structures by 0.82 A. Peak 1068 from n15no.peaks (2.60, 8.24, 119.02 ppm; 4.02 A increased from 3.39 A): 1 out of 2 assignments used, quality = 0.87: HG2 MET 83 + H MET 83 OK 87 100 88 100 2.4-4.2 2984=94, 1.8/2981=58, ~2971=43, 4.9/348=42...(11) HB2 CYS 69 - H MET 83 far 0 100 0 - 9.4-12.0 Violated in 5 structures by 0.04 A. Peak 1069 from n15no.peaks (2.19, 8.24, 119.02 ppm; 3.23 A): 0 out of 1 assignment used, quality = 0.00: HB VAL 77 + H MET 83 far 0 100 0 - 8.7-11.6 Violated in 20 structures by 7.30 A. Peak 1070 from n15no.peaks (1.76, 8.24, 119.02 ppm; 3.31 A): 0 out of 8 assignments used, quality = 0.00: QE MET 83 + H MET 83 far 4 87 5 - 3.4-5.0 QB LEU 84 + H MET 83 far 0 100 0 - 4.1-5.2 HG2 ARG 70 + H MET 383 far 0 97 0 - 4.4-7.3 QD LYS 80 + H MET 83 far 0 93 0 - 5.3-6.5 HB2 LEU 86 + H MET 83 far 0 98 0 - 6.0-7.5 HG2 ARG 78 + H MET 83 far 0 95 0 - 7.8-9.9 HG LEU 89 + H MET 83 far 0 73 0 - 8.2-11.5 Violated in 20 structures by 0.54 A. Peak 1072 from n15no.peaks (-0.65, 8.24, 119.02 ppm; 5.50 A increased from 4.98 A): 1 out of 2 assignments used, quality = 0.35: QD2 LEU 73 + H MET 83 OK 35 93 38 100 4.3-6.5 3067/1074=73, 2964/3.8=72, 3.1/1076=69, 1082/348=69...(10) QD2 LEU 73 - H MET 383 far 0 93 0 - 7.7-9.9 Violated in 13 structures by 0.33 A. Peak 1073 from n15no.peaks (0.27, 8.24, 119.02 ppm; 5.16 A): 0 out of 3 assignments used, quality = 0.00: QD1 LEU 73 + H MET 83 far 0 99 0 - 5.6-7.5 QD1 LEU 73 + H MET 383 far 0 99 0 - 7.1-8.8 Violated in 20 structures by 0.63 A. Peak 1074 from n15no.peaks (0.73, 8.24, 119.02 ppm; 4.21 A): 1 out of 5 assignments used, quality = 0.84: QD1 LEU 84 + H MET 83 OK 84 99 85 100 2.3-4.7 3025/348=71, 3004/3.8=56, 2.3/3014=43, 1046/350=39...(13) QD1 LEU 87 - H MET 83 far 0 99 0 - 4.5-7.8 QD1 LEU 87 - H MET 383 far 0 99 0 - 8.3-10.7 QD2 LEU 89 - H MET 83 far 0 100 0 - 8.6-10.4 Violated in 3 structures by 0.06 A. Peak 1075 from n15no.peaks (0.96, 8.24, 119.02 ppm; 4.93 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 68 + H MET 383 far 0 97 0 - 8.3-11.5 Violated in 20 structures by 1.79 A. Peak 1076 from n15no.peaks (1.27, 8.24, 119.02 ppm; 5.50 A increased from 4.91 A): 1 out of 2 assignments used, quality = 0.64: HB2 LEU 73 + H MET 83 OK 64 93 73 94 4.7-6.0 3.1/1072=69, ~2972=57, 1903/5.0=38, 1902/1648=26 Violated in 10 structures by 0.11 A. Peak 1077 from n15no.peaks (1.54, 8.24, 119.02 ppm; 3.95 A): 0 out of 4 assignments used, quality = 0.00: HG3 ARG 70 + H MET 383 far 0 97 0 - 5.6-7.5 HB3 ARG 78 + H MET 83 far 0 97 0 - 6.4-7.6 HG3 ARG 70 + H MET 83 far 0 97 0 - 9.7-12.6 Violated in 20 structures by 1.67 A. Peak 1078 from n15no.peaks (2.21, 8.05, 118.79 ppm; 3.41 A): 1 out of 3 assignments used, quality = 0.93: HB2 MET 83 + H LEU 84 OK 93 95 100 99 1.7-3.2 4.3=51, 1.8/2985=48, 3.8/348=43, 3004/3025=42...(15) HG3 GLU 81 - H LEU 84 far 0 95 0 - 5.6-7.4 HB VAL 77 - H LEU 84 far 0 90 0 - 8.4-11.6 Violated in 0 structures by 0.00 A. Peak 1079 from n15no.peaks (1.76, 8.05, 118.79 ppm; 3.10 A increased from 2.76 A): 1 out of 11 assignments used, quality = 0.99: QB LEU 84 + H LEU 84 OK 99 99 100 100 2.5-3.0 3.1=100 HG2 ARG 70 - H LEU 384 poor 17 87 53 36 2.1-5.1 2574/3025=16, 316/2.9=12, 3117/3097=6, ~2581=5 QE MET 83 - H LEU 84 far 2 97 3 - 3.1-5.5 QD LYS 80 - H LEU 84 far 0 81 0 - 5.8-7.7 HB2 LEU 86 - H LEU 84 far 0 100 0 - 6.5-7.5 HG2 ARG 70 - H LEU 84 far 0 87 0 - 7.7-11.2 HG2 ARG 78 - H LEU 84 far 0 99 0 - 9.1-10.7 QB LEU 84 - H LEU 384 far 0 99 0 - 9.2-11.5 QE MET 83 - H LEU 384 far 0 97 0 - 9.3-11.3 Violated in 0 structures by 0.00 A. Peak 1080 from n15no.peaks (0.74, 8.05, 118.79 ppm; 3.34 A): 2 out of 9 assignments used, quality = 1.00: QD1 LEU 84 + H LEU 84 OK 100 100 100 100 0.9-3.0 3025=99, 2.1/3022=59, 3004/1078=39, 816/3.0=35...(14) QD1 LEU 87 + H LEU 84 OK 30 100 33 93 2.9-6.0 3123/3.0=41, ~3124=23, ~3128=21, 3097=20...(17) QD1 LEU 87 - H LEU 384 far 0 100 0 - 5.7-8.8 QD2 LEU 89 - H LEU 84 far 0 100 0 - 7.7-10.2 QD1 LEU 65 - H LEU 384 far 0 95 0 - 8.4-10.9 QD1 LEU 65 - H LEU 84 far 0 95 0 - 8.7-11.7 QD1 LEU 84 - H LEU 384 far 0 100 0 - 8.8-10.7 Violated in 0 structures by 0.00 A. Peak 1081 from n15no.peaks (0.27, 8.05, 118.79 ppm; 5.50 A increased from 5.00 A): 2 out of 4 assignments used, quality = 0.87: QD1 LEU 73 + H LEU 84 OK 84 99 85 100 4.0-6.1 2.1/1082=82, 8279/3.0=80, 1635/6.2=58, 2963/4.3=49...(11) ?HB3 LEU 73 + H LEU 84 OK 21 39 55 97 4.3-6.1 2972/3.6=90, 2955/2980=25, 2963/4.3=25, 2969/1078=22...(7) QD1 LEU 73 - H LEU 384 far 7 99 8 - 5.5-6.7 Violated in 2 structures by 0.02 A. Peak 1082 from n15no.peaks (-0.65, 8.05, 118.79 ppm; 5.31 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 73 + H LEU 84 OK 99 99 100 100 2.2-4.8 3067/3025=83, 2970/1078=64, 2964/4.3=64, 1072/348=62...(14) QD2 LEU 73 - H LEU 384 far 0 99 0 - 5.6-7.4 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 - 4.3-5.4 HG3 GLU 81 + H GLU 85 far 0 65 0 - 4.6-6.9 Violated in 20 structures by 1.43 A. Peak 1084 from n15no.peaks (2.34, 7.87, 117.57 ppm; 3.16 A): 0 out of 2 assignments used, quality = 0.00: HB2 LEU 87 + H GLU 85 far 0 98 0 - 4.6-6.8 HB VAL 88 + H GLU 85 far 0 95 0 - 7.7-10.2 Violated in 20 structures by 1.90 A. Peak 1085 from n15no.peaks (2.41, 7.87, 117.57 ppm; 3.17 A): 1 out of 2 assignments used, quality = 0.66: HG2 GLU 85 + H GLU 85 OK 66 78 98 86 1.8-2.9 1.8/3037=40, 3040=33, ~1389=23, ~325=20...(10) HG2 GLU 81 - H GLU 85 far 0 100 0 - 5.2-7.5 Violated in 2 structures by 0.01 A. Peak 1086 from n15no.peaks (2.00, 7.87, 117.57 ppm; 3.37 A): 0 out of 7 assignments used, quality = 0.00: HB2 GLU 81 + H GLU 85 far 2 97 3 - 3.2-6.4 QB ARG 70 + H GLU 385 far 0 73 0 - 4.4-5.8 QB GLN 82 + H GLU 85 far 0 100 0 - 5.2-5.7 QG PRO 75 + H GLU 85 far 0 90 0 - 6.5-9.5 QB ARG 70 + H GLU 85 far 0 73 0 - 8.7-10.4 HB2 GLU 113 + H GLU 85 far 0 93 0 - 9.8-12.9 QG PRO 75 + H GLU 385 far 0 90 0 - 9.9-11.4 Violated in 20 structures by 1.08 A. Peak 1087 from n15no.peaks (1.77, 7.87, 117.57 ppm; 3.39 A increased from 3.19 A): 1 out of 7 assignments used, quality = 0.91: QB LEU 84 + H GLU 85 OK 91 93 100 98 2.4-3.4 3012=69, 3.1/354=53, 2.5/3021=32, 3009/358=26...(12) HG2 ARG 70 - H GLU 385 far 0 71 0 - 4.3-7.1 HB2 LEU 86 - H GLU 85 far 0 100 0 - 4.9-6.3 QE MET 83 - H GLU 85 far 0 100 0 - 5.6-7.3 QD LYS 80 - H GLU 85 far 0 63 0 - 7.3-8.9 HG2 ARG 70 - H GLU 85 far 0 71 0 - 9.3-13.1 Violated in 0 structures by 0.00 A. Peak 1088 from n15no.peaks (1.33, 7.87, 117.57 ppm; 5.50 A increased from 5.19 A): 1 out of 5 assignments used, quality = 0.57: HB3 LEU 86 + H GLU 85 OK 57 96 60 100 4.1-6.3 1096/360=90, 3.1/1090=85, 1108/357=71, 7.1=46...(8) HB3 LEU 89 - H GLU 85 poor 18 99 30 59 4.8-6.5 1886/6.1=48, ~325=10, 8.3/1091=9, 3.1/1951=3 HB3 LEU 65 - H GLU 385 far 0 76 0 - 10.0-12.2 HB3 LEU 65 - H GLU 85 far 0 76 0 - 10.0-12.0 Violated in 9 structures by 0.24 A. Peak 1089 from n15no.peaks (1.11, 7.87, 117.57 ppm; 4.62 A): 0 out of 3 assignments used, quality = 0.00: QG2 VAL 88 + H GLU 85 far 0 100 0 - 6.5-7.6 QG2 VAL 88 + H GLU 385 far 0 100 0 - 8.1-9.7 Violated in 20 structures by 1.60 A. Peak 1090 from n15no.peaks (0.89, 7.87, 117.57 ppm; 4.42 A): 1 out of 5 assignments used, quality = 0.94: QD2 LEU 86 + H GLU 85 OK 94 100 95 99 3.5-4.4 3077/360=69, 1105/357=48, 3.1/1088=34, 339/6.1=34...(11) QG1 VAL 88 - H GLU 85 far 0 90 0 - 6.7-8.8 QG2 VAL 77 - H GLU 85 far 0 100 0 - 9.1-12.4 QG1 VAL 77 - H GLU 85 far 0 96 0 - 9.3-11.3 Violated in 0 structures by 0.00 A. Peak 1091 from n15no.peaks (0.74, 7.87, 117.57 ppm; 4.67 A increased from 3.93 A): 2 out of 7 assignments used, quality = 1.00: QD1 LEU 84 + H GLU 85 OK 100 100 100 100 3.0-4.7 2.3/1087=94, 3025/354=82, 5.2=72, 2.1/3021=67...(14) QD1 LEU 87 + H GLU 85 OK 45 100 45 99 3.3-6.6 3123/3.6=68, 3049/1090=61, 3096/357=57, 3097/354=43...(13) QD2 LEU 89 - H GLU 85 far 0 100 0 - 5.8-8.1 QD1 LEU 87 - H GLU 385 far 0 100 0 - 6.8-9.8 QD1 LEU 65 - H GLU 385 far 0 95 0 - 7.6-10.3 QD1 LEU 65 - H GLU 85 far 0 95 0 - 8.2-10.9 Violated in 0 structures by 0.00 A. Peak 1092 from n15no.peaks (2.33, 7.19, 118.75 ppm; 4.71 A increased from 3.77 A): 1 out of 3 assignments used, quality = 0.92: HB2 LEU 87 + H LEU 86 OK 92 100 93 100 4.0-6.0 3105=91, 1110/359=81, 3.0/377=58, 3.1/1097=51...(13) HB VAL 88 - H LEU 86 far 0 99 0 - 7.0-8.9 HB2 LEU 87 - H LEU 386 far 0 100 0 - 9.7-11.8 Violated in 3 structures by 0.14 A. Peak 1093 from n15no.peaks (2.21, 7.19, 118.75 ppm; 3.71 A): 0 out of 3 assignments used, quality = 0.00: HB2 MET 83 + H LEU 86 far 0 95 0 - 4.8-5.8 HG3 GLU 81 + H LEU 86 far 0 95 0 - 6.5-8.8 HG3 GLU 113 + H LEU 86 far 0 89 0 - 9.6-14.3 Violated in 20 structures by 1.56 A. Peak 1094 from n15no.peaks (1.98, 7.19, 118.75 ppm; 3.91 A): 0 out of 5 assignments used, quality = 0.00: QB GLN 82 + H LEU 86 far 0 89 0 - 5.1-6.5 QB ARG 70 + H LEU 386 far 0 100 0 - 5.5-6.5 QB ARG 70 + H LEU 86 far 0 100 0 - 8.0-9.8 QG PRO 75 + H LEU 86 far 0 100 0 - 8.6-10.2 QG PRO 75 + H LEU 386 far 0 100 0 - 9.5-11.0 Violated in 20 structures by 1.29 A. Peak 1095 from n15no.peaks (1.78, 7.19, 118.75 ppm; 3.65 A increased from 2.92 A): 2 out of 7 assignments used, quality = 0.91: HB2 LEU 86 + H LEU 86 OK 87 87 100 100 2.9-3.6 3.9=83, 1.8/1096=74, 3.1/3077=55, 3055/3080=46...(16) HG LEU 86 + H LEU 86 OK 30 76 40 100 1.6-4.3 2.1/3077=69, 3.0/1096=56, 2.1/1099=55, 2976/382=44...(14) QB LEU 84 - H LEU 86 far 0 65 0 - 4.2-4.9 HG LEU 87 - H LEU 86 far 0 68 0 - 4.2-6.8 QE MET 83 - H LEU 86 far 0 98 0 - 5.9-7.2 HG LEU 87 - H LEU 386 far 0 68 0 - 8.4-10.7 QB ARG 48 - H LEU 86 far 0 100 0 - 9.5-12.0 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 4 assignments used, quality = 0.95: HB3 LEU 86 + H LEU 86 OK 95 96 100 100 2.0-3.6 3.9=82, 3.1/3077=54, 1.8/1095=54, 3.1/1099=45...(16) HB3 LEU 89 - H LEU 86 far 0 99 0 - 4.1-5.2 HB3 LEU 65 - H LEU 86 far 0 76 0 - 8.3-10.5 Violated in 0 structures by 0.00 A. Peak 1097 from n15no.peaks (0.99, 7.19, 118.75 ppm; 5.50 A increased from 4.56 A): 1 out of 5 assignments used, quality = 0.74: QD2 LEU 87 + H LEU 86 OK 74 99 75 100 5.0-5.7 1106/359=85, 3.1/1092=81, 4.0/377=65, 3124/383=64...(13) ?HB3 LEU 73 - H LEU 86 far 17 100 18 - 5.0-6.5 QD2 LEU 87 - H LEU 386 far 0 99 0 - 6.8-7.6 QD2 LEU 68 - H LEU 386 far 0 73 0 - 8.1-11.7 HG LEU 65 - H LEU 86 far 0 92 0 - 9.5-12.1 Violated in 3 structures by 0.01 A. Peak 1098 from n15no.peaks (0.89, 7.19, 118.75 ppm; 3.63 A): 1 out of 6 assignments used, quality = 1.00: QD2 LEU 86 + H LEU 86 OK 100 100 100 100 1.7-3.0 3077=100, 339/3.0=55, 2.1/1099=55, 3.1/1096=54...(18) QG1 VAL 88 - H LEU 86 far 0 90 0 - 5.9-7.9 QG2 VAL 77 - H LEU 86 far 0 100 0 - 9.0-12.3 QG1 VAL 88 - H LEU 386 far 0 90 0 - 9.8-11.6 QG1 VAL 77 - H LEU 86 far 0 96 0 - 9.8-11.5 Violated in 0 structures by 0.00 A. Peak 1099 from n15no.peaks (0.68, 7.19, 118.75 ppm; 4.20 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 3.3-4.2 3080=96, 2.1/3077=85, 3.1/1096=69, 2.1/3075=67...(18) Violated in 0 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): 0 out of 6 assignments used, quality = 0.00: ?HB3 LEU 73 + H LEU 86 far 7 40 18 - 5.0-6.5 QD1 LEU 73 + H LEU 86 far 0 99 0 - 6.4-7.4 QD1 LEU 73 + H LEU 386 far 0 99 0 - 7.8-8.9 QD2 LEU 62 + H LEU 86 far 0 100 0 - 8.4-10.6 HB3 ARG 44 + H LEU 86 far 0 99 0 - 9.4-11.8 QD2 LEU 62 + H LEU 386 far 0 100 0 - 9.7-12.7 Violated in 9 structures by 0.06 A. Peak 1101 from n15no.peaks (-0.64, 7.19, 118.75 ppm; 4.12 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 73 + H LEU 86 far 15 100 15 - 3.9-5.5 QD2 LEU 73 + H LEU 386 far 0 100 0 - 7.5-9.3 Violated in 17 structures by 0.63 A. Peak 1102 from n15no.peaks (-0.64, 7.57, 121.37 ppm; 4.45 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 73 + H LEU 87 OK 99 100 100 99 3.0-4.3 1788=82, 3.1/1103=45, 3066/3076=36, 3133/3096=36...(8) QD2 LEU 73 - H LEU 387 far 0 100 0 - 6.1-7.9 Violated in 0 structures by 0.00 A. Peak 1103 from n15no.peaks (0.28, 7.57, 121.37 ppm; 5.50 A increased from 4.80 A): 0 out of 7 assignments used, quality = 0.00: ?HB3 LEU 73 - H LEU 87 poor 19 39 93 53 4.6-5.7 3115/3096=20, 3125/3100=20, 1777/1102=17, 2940/3017=11 QD1 LEU 73 - H LEU 87 far 10 100 10 - 5.5-6.3 QD1 LEU 73 - H LEU 387 far 0 100 0 - 6.8-7.9 QD2 LEU 62 - H LEU 87 far 0 100 0 - 7.1-9.3 QD2 LEU 62 - H LEU 387 far 0 100 0 - 8.1-11.3 HB3 ARG 44 - H LEU 87 far 0 93 0 - 8.9-11.0 Violated in 0 structures by 0.00 A. Peak 1104 from n15no.peaks (0.73, 7.57, 121.37 ppm; 3.91 A increased from 3.48 A): 1 out of 9 assignments used, quality = 0.99: QD1 LEU 87 + H LEU 87 OK 99 99 100 100 1.6-3.9 3096=99, 2.1/1109=88, 3.1/1110=66, 2.1/3091=65...(20) QD1 LEU 84 - H LEU 87 far 0 99 0 - 4.6-6.1 QD1 LEU 65 - H LEU 87 far 0 83 0 - 5.4-8.1 QD1 LEU 87 - H LEU 387 far 0 99 0 - 5.7-8.1 QD2 LEU 89 - H LEU 87 far 0 100 0 - 5.7-7.2 QD1 LEU 65 - H LEU 387 far 0 83 0 - 6.8-9.0 QD1 LEU 84 - H LEU 387 far 0 99 0 - 8.7-10.1 Violated in 1 structures by 0.00 A. Peak 1105 from n15no.peaks (0.88, 7.57, 121.37 ppm; 4.06 A): 1 out of 8 assignments used, quality = 0.99: QD2 LEU 86 + H LEU 87 OK 99 99 100 100 1.8-2.3 3077/359=63, 2.1/3076=62, 3.1/1108=58, 339/3.6=58...(17) QG1 VAL 88 - H LEU 87 far 0 76 0 - 4.7-6.4 QG1 VAL 88 - H LEU 387 far 0 76 0 - 8.2-9.8 QD2 LEU 86 - H LEU 387 far 0 99 0 - 9.3-10.4 QG2 VAL 77 - H LEU 87 far 0 100 0 - 9.5-12.6 QG1 VAL 77 - H LEU 87 far 0 85 0 - 10.0-11.4 Violated in 0 structures by 0.00 A. Peak 1106 from n15no.peaks (1.00, 7.57, 121.37 ppm; 4.15 A increased from 3.69 A): 1 out of 5 assignments used, quality = 1.00: QD2 LEU 87 + H LEU 87 OK 100 100 100 100 3.6-4.1 3091=97, 2.1/1109=93, 2.1/3096=79, 3.1/1110=72...(19) QD2 LEU 87 - H LEU 387 far 0 100 0 - 5.1-5.8 HG LEU 65 - H LEU 87 far 0 78 0 - 7.7-10.0 Violated in 0 structures by 0.00 A. Peak 1107 from n15no.peaks (1.09, 7.57, 121.37 ppm; 5.02 A increased from 4.23 A): 1 out of 4 assignments used, quality = 0.87: QG2 VAL 88 + H LEU 87 OK 87 87 100 100 4.4-5.0 4.0/364=78, 4.1/366=53, 6.6=45, 676/6.3=39...(14) ?HB3 LEU 73 - H LEU 87 poor 20 99 20 - 4.6-5.7 QG2 VAL 88 - H LEU 387 far 0 87 0 - 6.4-7.6 Violated in 1 structures by 0.00 A. Peak 1108 from n15no.peaks (1.33, 7.57, 121.37 ppm; 4.05 A): 1 out of 8 assignments used, quality = 1.00: HB3 LEU 86 + H LEU 87 OK 100 100 100 100 3.2-4.0 3083=75, 1.8/3084=66, 1096/359=61, 3.1/1105=58...(16) HB3 LEU 89 - H LEU 87 far 0 100 0 - 4.3-5.4 HB3 LEU 65 - H LEU 87 far 0 90 0 - 6.4-8.2 HB3 LEU 62 - H LEU 87 far 0 85 0 - 8.2-11.6 HB3 LEU 65 - H LEU 387 far 0 90 0 - 9.2-11.6 HB3 LEU 62 - H LEU 387 far 0 85 0 - 9.7-13.4 Violated in 0 structures by 0.00 A. Peak 1109 from n15no.peaks (1.78, 7.57, 121.37 ppm; 3.07 A): 1 out of 8 assignments used, quality = 0.25: HG LEU 87 + H LEU 87 OK 25 68 38 97 2.7-4.6 2.1/3096=45, 3.0/1110=44, 2.1/3091=38, 3100=30...(16) HG LEU 86 - H LEU 87 far 0 76 0 - 3.4-3.9 QB LEU 84 - H LEU 87 far 0 65 0 - 3.9-5.0 HB2 LEU 86 - H LEU 87 far 0 87 0 - 4.3-4.4 QE MET 83 - H LEU 87 far 0 98 0 - 6.1-7.9 HG LEU 87 - H LEU 387 far 0 68 0 - 6.4-8.8 QB LEU 84 - H LEU 387 far 0 65 0 - 8.4-10.0 QB ARG 48 - H LEU 87 far 0 100 0 - 9.0-10.9 Violated in 14 structures by 0.44 A. Peak 1110 from n15no.peaks (2.32, 7.57, 121.37 ppm; 3.37 A): 1 out of 4 assignments used, quality = 0.92: HB2 LEU 87 + H LEU 87 OK 92 100 93 100 2.1-3.6 4.0=62, 3.0/1109=58, 3.1/3096=43, 3.1/3091=39...(18) HB VAL 88 - H LEU 87 far 0 100 0 - 5.6-7.0 HB2 LEU 87 - H LEU 387 far 0 100 0 - 7.6-9.6 HB VAL 88 - H LEU 387 far 0 100 0 - 9.7-11.4 Violated in 2 structures by 0.02 A. Peak 1111 from n15no.peaks (1.61, 7.61, 121.42 ppm; 2.92 A): 1 out of 5 assignments used, quality = 1.00: QB ALA 95 + H ALA 95 OK 100 100 100 100 2.0-2.3 2.9=99, 1177/431=24, 1721/445=24, 3232/449=23...(18) QG ARG 48 - H ALA 95 far 0 100 0 - 6.1-8.2 QB ALA 95 - H ALA 395 far 0 100 0 - 8.6-9.5 QG ARG 66 - H ALA 395 far 0 78 0 - 9.5-11.8 QG ARG 66 - H ALA 95 far 0 78 0 - 9.8-12.4 Violated in 0 structures by 0.00 A. Peak 1112 from n15no.peaks (-0.07, 7.61, 121.42 ppm; 5.50 A increased from 4.77 A): 1 out of 2 assignments used, quality = 0.94: QD2 LEU 96 + H ALA 95 OK 94 99 95 100 4.0-5.6 2.1/1113=90, 3311/1111=89, 1749/1114=62, 1189/4.6=59...(16) QD2 LEU 96 - H ALA 395 far 0 99 0 - 9.6-10.6 Violated in 1 structures by 0.01 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 = 0.72: QD1 LEU 96 + H ALA 95 OK 72 81 90 100 2.9-5.1 2.1/1112=62, 5.7/1111=52, ~3311=50, 1181/431=45...(17) Violated in 5 structures by 0.05 A. Peak 1114 from n15no.peaks (2.78, 7.61, 121.42 ppm; 5.13 A): 1 out of 2 assignments used, quality = 1.00: QB TYR 52 + H ALA 95 OK 100 100 100 100 4.2-4.8 1713/1111=89, ~246=56, 1749/1112=50, ~1717=49...(11) QB TYR 52 - H ALA 395 far 0 100 0 - 9.8-11.2 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; 4.45 A): 0 out of 5 assignments used, quality = 0.00: HG2 PRO 112 + H VAL 88 far 2 78 3 - 4.0-6.6 HB3 CYS 69 + H VAL 88 far 0 99 0 - 5.3-6.1 HB3 CYS 69 + H VAL 388 far 0 99 0 - 8.4-10.1 HG2 GLN 59 + H VAL 388 far 0 96 0 - 8.5-12.7 HG2 PRO 112 + H VAL 388 far 0 78 0 - 9.8-12.3 Violated in 20 structures by 0.57 A. Peak 1117 from n15no.peaks (2.33, 8.96, 123.63 ppm; 3.12 A): 2 out of 4 assignments used, quality = 0.98: HB2 LEU 87 + H VAL 88 OK 96 100 100 96 2.2-3.1 1.8/1119=49, 4.2=41, 1110/369=37, 3.1/3093=29...(12) HB VAL 88 + H VAL 88 OK 41 99 43 96 2.6-3.9 2.1/1121=59, 3.9=49, 2.1/1122=43, 1130/401=37...(11) HB2 LEU 87 - H VAL 388 far 0 100 0 - 6.4-8.8 HB VAL 88 - H VAL 388 far 0 99 0 - 6.9-9.5 Violated in 0 structures by 0.00 A. Peak 1118 from n15no.peaks (1.80, 8.96, 123.63 ppm; 3.78 A): 0 out of 8 assignments used, quality = 0.00: HG3 PRO 112 + H VAL 88 far 4 71 5 - 3.7-6.6 HG LEU 87 + H VAL 88 far 0 96 0 - 4.0-4.9 HG LEU 86 + H VAL 88 far 0 98 0 - 5.0-6.7 HG LEU 87 + H VAL 388 far 0 96 0 - 5.9-8.8 HG LEU 84 + H VAL 88 far 0 78 0 - 7.6-9.0 QB ARG 48 + H VAL 88 far 0 93 0 - 8.4-9.8 QE MET 83 + H VAL 88 far 0 76 0 - 8.5-10.3 HG3 PRO 112 + H VAL 388 far 0 71 0 - 9.4-12.3 Violated in 18 structures by 0.31 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 1.9-2.9 4.2=74, 1.8/1117=64, 4.0/369=48, 3.1/3093=45...(12) HG LEU 89 - H VAL 88 far 0 89 0 - 5.2-6.6 HB3 LEU 87 - H VAL 388 far 0 71 0 - 6.3-7.9 Violated in 0 structures by 0.00 A. Peak 1120 from n15no.peaks (1.34, 8.96, 123.63 ppm; 4.55 A): 1 out of 7 assignments used, quality = 0.96: HB3 LEU 89 + H VAL 88 OK 96 99 98 99 3.5-4.6 1131/401=71, 1146/405=50, 6.4/1121=34, 6.4/1122=32...(12) HB3 LEU 65 - H VAL 88 far 15 97 15 - 4.1-6.3 HB3 LEU 62 - H VAL 88 far 0 71 0 - 4.9-8.3 HB3 LEU 86 - H VAL 88 far 0 100 0 - 5.6-6.7 HB3 LEU 62 - H VAL 388 far 0 71 0 - 6.7-11.0 HB3 LEU 65 - H VAL 388 far 0 97 0 - 7.4-9.6 Violated in 1 structures by 0.00 A. Peak 1121 from n15no.peaks (1.11, 8.96, 123.63 ppm; 3.28 A): 1 out of 3 assignments used, quality = 0.99: QG2 VAL 88 + H VAL 88 OK 99 100 100 100 2.0-2.8 3161=89, 676/3.0=54, 2.1/1122=49, 2.1/3160=46...(16) QG2 VAL 88 - H VAL 388 far 0 100 0 - 4.3-6.1 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 6 assignments used, quality = 1.00: QG1 VAL 88 + H VAL 88 OK 100 100 100 100 2.0-3.9 4.0=98, 2.1/1121=85, 2.1/3160=66, 3166/365=48...(18) QD2 LEU 86 - H VAL 88 far 0 81 0 - 4.2-4.9 QG1 VAL 88 - H VAL 388 far 0 100 0 - 6.1-7.9 QD1 LEU 93 - H VAL 88 far 0 73 0 - 8.5-10.8 QD2 LEU 86 - H VAL 388 far 0 81 0 - 9.2-10.2 Violated in 1 structures by 0.00 A. Peak 1123 from n15no.peaks (0.74, 8.96, 123.63 ppm; 4.41 A increased from 3.92 A): 2 out of 8 assignments used, quality = 1.00: QD1 LEU 87 + H VAL 88 OK 100 100 100 100 3.8-4.4 3098=87, 2.1/3093=73, 3.1/1119=71, 348/3.6=65...(17) QD1 LEU 65 + H VAL 88 OK 56 95 80 74 3.4-5.8 ~3140=37, 292/321=33, 2361/1124=25, 1154/368=15 QD2 LEU 89 - H VAL 88 far 2 100 3 - 4.3-6.0 QD1 LEU 65 - H VAL 388 far 0 95 0 - 4.7-6.7 QD1 LEU 87 - H VAL 388 far 0 100 0 - 5.4-8.3 QD1 LEU 84 - H VAL 88 far 0 100 0 - 6.7-7.8 QD1 LEU 84 - H VAL 388 far 0 100 0 - 9.2-10.3 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 6 assignments used, quality = 0.62: QD2 LEU 62 + H VAL 88 OK 62 100 63 100 4.4-6.9 2316=85, 8207/4.0=66, 3141/3.0=62, 1133/401=56...(9) QD2 LEU 62 - H VAL 388 far 0 100 0 - 5.7-8.8 QD1 LEU 73 - H VAL 88 far 0 100 0 - 7.0-8.0 QD1 LEU 73 - H VAL 388 far 0 100 0 - 7.9-9.2 HB3 ARG 44 - H VAL 88 far 0 93 0 - 9.4-11.5 Violated in 6 structures by 0.32 A. Peak 1129 from n15no.peaks (2.51, 8.51, 120.96 ppm; 4.77 A increased from 4.02 A): 1 out of 6 assignments used, quality = 0.57: HG2 PRO 112 + H LEU 89 OK 57 60 95 99 2.8-4.9 1.8/3813=80, 2.3/470=60, 3811=60, 3789/4.1=36...(7) HG3 GLN 64 - H LEU 389 far 0 71 0 - 6.3-10.2 HG2 GLN 59 - H LEU 389 far 0 100 0 - 6.7-12.2 HB3 CYS 69 - H LEU 89 far 0 100 0 - 7.0-8.1 HG2 GLN 59 - H GLN 401 far 0 86 0 - 7.9-10.3 HB3 CYS 69 - H LEU 389 far 0 100 0 - 9.8-11.7 Violated in 2 structures by 0.01 A. Peak 1130 from n15no.peaks (2.32, 8.51, 120.96 ppm; 3.24 A): 1 out of 9 assignments used, quality = 0.38: HB VAL 88 + H LEU 89 OK 38 100 43 90 1.6-4.3 2.1/3166=39, 4.5=38, 2.1/1138=36, 3.9/401=34...(10) QG GLU 99 - H GLN 101 far 0 75 0 - 3.5-3.7 HB2 LEU 87 - H LEU 89 far 0 100 0 - 3.6-5.1 HB VAL 88 - H LEU 389 far 0 100 0 - 7.6-10.4 QG GLU 125 - H GLN 101 far 0 68 0 - 7.9-14.8 HB2 LEU 87 - H LEU 389 far 0 100 0 - 7.9-10.9 QB GLN 107 - H GLN 101 far 0 58 0 - 8.5-11.3 QG GLU 125 - H GLN 401 far 0 68 0 - 9.9-19.7 HB2 PRO 126 - H GLN 101 far 0 81 0 - 9.9-19.8 Violated in 10 structures by 0.45 A. Peak 1131 from n15no.peaks (1.34, 8.51, 120.96 ppm; 3.53 A): 1 out of 7 assignments used, quality = 0.99: HB3 LEU 89 + H LEU 89 OK 99 99 100 99 2.1-3.2 3.9=74, 3.1/3198=42, 1146/412=39, 3.1/3196=35...(15) HB3 LEU 65 - H LEU 89 far 0 97 0 - 4.9-7.3 HB3 LEU 62 - H LEU 89 far 0 71 0 - 5.1-7.5 HB3 LEU 86 - H LEU 89 far 0 100 0 - 5.9-7.8 HB3 LEU 62 - H LEU 389 far 0 71 0 - 6.3-10.7 HB3 LEU 65 - H LEU 389 far 0 97 0 - 8.1-10.0 Violated in 0 structures by 0.00 A. Peak 1132 from n15no.peaks (0.77, 8.51, 120.96 ppm; 3.70 A): 0 out of 7 assignments used, quality = 0.00: QD1 LEU 65 + H LEU 89 far 2 93 3 - 3.6-6.8 QD1 LEU 87 + H LEU 89 far 0 63 0 - 4.8-6.4 QD1 LEU 65 + H LEU 389 far 0 93 0 - 4.9-6.7 QD1 LEU 87 + H LEU 389 far 0 63 0 - 6.7-10.1 QD1 LEU 84 + H LEU 89 far 0 63 0 - 7.4-9.0 HG LEU 73 + H LEU 89 far 0 73 0 - 9.8-12.3 Violated in 19 structures by 0.53 A. Peak 1133 from n15no.peaks (0.28, 8.51, 120.96 ppm; 5.50 A increased from 5.10 A): 1 out of 7 assignments used, quality = 0.77: QD2 LEU 62 + H LEU 89 OK 77 100 78 100 3.3-6.4 8207/4.1=69, 1124/401=69, 3177/3.0=68, 3141/3.6=63...(9) QD2 LEU 62 - H LEU 389 far 0 100 0 - 6.1-8.2 QD1 LEU 73 - H LEU 89 far 0 100 0 - 8.4-10.4 QD2 LEU 62 - H GLN 101 far 0 86 0 - 9.2-12.6 QD1 LEU 73 - H LEU 389 far 0 100 0 - 9.4-11.2 HB3 ARG 44 - H LEU 89 far 0 93 0 - 9.8-12.5 Violated in 4 structures by 0.10 A. Peak 1134 from n15no.peaks (2.06, 8.50, 120.82 ppm; 2.98 A): 1 out of 9 assignments used, quality = 0.98: HB2 GLN 101 + H GLN 101 OK 98 99 100 99 2.1-2.4 1.8/1135=64, 3535=46, 3533/467=27, 3.0/4109=25...(22) HG3 GLN 101 - H GLN 101 far 0 97 0 - 4.1-4.5 QB GLU 99 - H GLN 101 far 0 87 0 - 4.4-5.1 HB3 PRO 97 - H GLN 101 far 0 60 0 - 5.3-5.6 HB3 PRO 58 - H GLN 101 far 0 97 0 - 7.1-11.1 HB2 GLU 125 - H GLN 101 far 0 100 0 - 8.2-15.7 QG PRO 126 - H GLN 101 far 0 100 0 - 8.4-17.2 HG LEU 68 - H LEU 389 far 0 58 0 - 8.8-12.4 HB3 PRO 58 - H GLN 401 far 0 97 0 - 9.5-10.8 Violated in 0 structures by 0.00 A. Peak 1135 from n15no.peaks (1.98, 8.50, 120.82 ppm; 3.11 A): 1 out of 17 assignments used, quality = 0.70: HB3 GLN 101 + H GLN 101 OK 70 71 100 99 2.7-3.0 1.8/1134=72, 4.0=46, 3.0/4109=28, 3.0/4105=28...(20) HB VAL 104 - H GLN 101 far 0 97 0 - 4.2-7.3 HB2 ARG 103 - H GLN 101 far 0 83 0 - 4.8-6.3 HB2 LEU 65 - H LEU 89 far 0 46 0 - 5.7-8.4 HB3 PRO 98 - H GLN 101 far 0 95 0 - 6.2-6.5 QB ARG 123 - H GLN 101 far 0 100 0 - 6.4-8.6 QB ARG 70 - H LEU 389 far 0 87 0 - 6.9-8.6 HG LEU 93 - H LEU 89 far 0 64 0 - 7.4-11.2 QB ARG 70 - H LEU 89 far 0 87 0 - 7.9-10.1 HG LEU 93 - H GLN 101 far 0 81 0 - 8.2-11.1 HB2 GLU 53 - H GLN 101 far 0 100 0 - 8.3-11.7 HB3 PRO 126 - H GLN 101 far 0 99 0 - 8.4-19.9 HB2 LEU 65 - H LEU 389 far 0 46 0 - 8.9-10.4 HB3 GLU 60 - H LEU 389 far 0 46 0 - 9.0-12.2 QB ARG 123 - H GLN 401 far 0 100 0 - 9.3-12.6 HB2 PRO 109 - H LEU 89 far 0 75 0 - 9.8-12.4 QB GLN 82 - H LEU 89 far 0 60 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 1136 from n15no.peaks (1.82, 8.50, 120.82 ppm; 3.83 A increased from 3.23 A): 2 out of 12 assignments used, quality = 1.00: HB ILE 100 + H GLN 101 OK 100 100 100 100 3.0-3.7 3494=98, 3.0/474=62, 2.1/1677=58, 3495/454=57...(20) HG3 PRO 112 + H LEU 89 OK 63 86 75 98 2.0-5.0 2.3/470=55, 1.8/3811=50, 3777/4.1=45, 3813=45...(8) HG2 GLN 91 - H LEU 89 far 0 64 0 - 4.2-7.0 HG2 ARG 103 - H GLN 101 far 0 90 0 - 4.8-6.7 HG LEU 86 - H LEU 89 far 0 81 0 - 5.5-8.1 HG LEU 87 - H LEU 89 far 0 84 0 - 5.5-7.6 HG2 ARG 123 - H GLN 101 far 0 100 0 - 6.6-11.1 HG LEU 87 - H LEU 389 far 0 84 0 - 7.5-10.7 HG LEU 84 - H LEU 89 far 0 87 0 - 7.9-10.4 HB3 GLU 53 - H GLN 101 far 0 68 0 - 8.4-11.6 HB3 ARG 124 - H GLN 101 far 0 87 0 - 9.0-13.9 HG2 GLN 91 - H LEU 389 far 0 64 0 - 9.1-11.1 Violated in 0 structures by 0.00 A. Peak 1137 from n15no.peaks (1.57, 8.50, 120.82 ppm; 3.76 A): 3 out of 8 assignments used, quality = 1.00: HG12 ILE 100 + H GLN 101 OK 100 100 100 100 1.9-2.3 237/454=65, 3476/1134=59, 3493=57, 2.9/3494=56...(20) HB2 LEU 96 + H GLN 101 OK 36 63 58 99 3.2-4.6 1.8/1139=42, 3.1/1140=41, 4096/4109=37, 3.1/1141=35...(16) QG ARG 66 + H LEU 389 OK 34 68 88 57 2.1-4.5 8230/4.3=30, 2412/4.3=25, 2.5/473=14, 2413/7.8=3 QB ALA 63 - H LEU 389 poor 15 60 25 - 3.2-5.5 HB3 LEU 122 - H GLN 101 far 0 100 0 - 5.6-8.6 QG ARG 66 - H LEU 89 far 0 68 0 - 6.5-9.6 QB ALA 63 - H LEU 89 far 0 60 0 - 8.6-9.9 Violated in 0 structures by 0.00 A. Peak 1138 from n15no.peaks (1.12, 8.50, 120.82 ppm; 3.89 A): 1 out of 5 assignments used, quality = 0.83: QG2 VAL 88 + H LEU 89 OK 83 83 100 100 2.6-3.8 4.1=83, 2.1/1130=63, 676/3.6=60, 3161/365=44...(15) QG1 VAL 119 - H GLN 101 far 11 65 18 - 3.2-5.3 QG2 VAL 88 - H LEU 389 far 0 83 0 - 4.9-6.9 QG1 VAL 119 - H LEU 89 far 0 51 0 - 9.8-12.3 Violated in 0 structures by 0.00 A. Peak 1139 from n15no.peaks (0.89, 8.50, 120.82 ppm; 3.22 A): 2 out of 12 assignments used, quality = 0.83: QG1 VAL 88 + H LEU 89 OK 61 74 85 97 1.5-3.5 2.1/1138=48, 2.1/1130=47, 4.1=47, 4.0/365=28...(14) HB3 LEU 96 + H GLN 101 OK 58 60 100 96 2.2-3.1 3.1/1140=28, 3517/1134=25, ~3509=24, 3.1/1141=24...(18) QQG VAL 104 - H GLN 101 far 6 85 8 - 3.2-4.6 QD1 ILE 100 - H GLN 101 far 0 97 0 - 3.6-3.9 QG2 ILE 100 - H GLN 101 far 0 98 0 - 3.8-4.1 QD1 LEU 122 - H GLN 101 far 0 78 0 - 4.1-5.8 QD2 LEU 86 - H LEU 89 far 0 87 0 - 4.7-6.8 QD2 LEU 122 - H GLN 101 far 0 76 0 - 4.8-7.8 QG1 VAL 88 - H LEU 389 far 0 74 0 - 6.7-8.4 QD2 LEU 118 - H GLN 101 far 0 73 0 - 8.4-9.8 QQG VAL 104 - H LEU 89 far 0 68 0 - 8.8-10.9 Violated in 0 structures by 0.00 A. Peak 1140 from n15no.peaks (0.54, 8.50, 120.82 ppm; 4.69 A increased from 4.41 A): 1 out of 3 assignments used, quality = 1.00: QD1 LEU 96 + H GLN 101 OK 100 100 100 100 3.7-4.7 3331/2.9=83, 2.1/1141=67, 4062/1134=66, 3463/3494=58...(21) QD1 LEU 96 - H LEU 89 far 0 87 0 - 8.6-10.7 Violated in 1 structures by 0.00 A. Peak 1141 from n15no.peaks (-0.09, 8.50, 120.82 ppm; 5.08 A): 1 out of 1 assignment used, quality = 0.92: QD2 LEU 96 + H GLN 101 OK 92 92 100 100 3.6-4.7 2.1/1140=85, 3472/3489=69, 3502/2.9=66, 3464/3494=63...(21) Violated in 0 structures by 0.00 A. Peak 1142 from n15no.peaks (3.14, 7.75, 116.53 ppm; 5.07 A): 0 out of 3 assignments used, quality = 0.00: HA CYS 69 + H GLU 90 far 0 68 0 - 8.4-10.3 HD3 ARG 70 + H GLU 390 far 0 78 0 - 8.5-12.7 HD3 ARG 108 + H GLU 90 far 0 100 0 - 10.0-16.9 Violated in 20 structures by 3.78 A. Peak 1143 from n15no.peaks (2.47, 7.75, 116.53 ppm; 3.23 A): 1 out of 6 assignments used, quality = 0.99: QB GLU 90 + H GLU 90 OK 99 100 100 99 2.1-2.5 3.3=95, 4.0/403=32, 5.8/1144=16, 5.8/1146=16...(9) HG2 GLU 113 - H GLU 90 far 0 99 0 - 6.7-10.1 HG2 GLN 59 - H GLU 390 far 0 60 0 - 7.8-13.3 HG3 GLN 59 - H GLU 390 far 0 73 0 - 8.6-13.1 HG3 GLN 64 - H GLU 390 far 0 98 0 - 8.8-13.3 QG GLN 82 - H GLU 90 far 0 63 0 - 9.5-11.7 Violated in 0 structures by 0.00 A. Peak 1144 from n15no.peaks (2.27, 7.75, 116.53 ppm; 3.88 A increased from 3.45 A): 1 out of 4 assignments used, quality = 0.94: HB2 LEU 89 + H GLU 90 OK 94 100 95 99 1.8-3.9 1.8/1146=73, 4.6=59, 3.0/1145=57, 3.9/412=48...(10) HG3 GLU 85 - H GLU 90 far 0 98 0 - 4.8-6.6 HG3 GLU 114 - H GLU 90 far 0 100 0 - 8.0-10.6 HG3 GLU 67 - H GLU 390 far 0 93 0 - 10.0-12.1 Violated in 1 structures by 0.00 A. Peak 1145 from n15no.peaks (1.72, 7.75, 116.53 ppm; 3.93 A): 1 out of 4 assignments used, quality = 0.38: HG LEU 89 + H GLU 90 OK 38 97 40 98 2.0-5.4 3.0/1144=60, 3.0/1146=58, 363/3.6=51, 3186=38...(9) HG3 PRO 109 - H GLU 90 far 0 65 0 - 7.7-11.8 HG2 ARG 70 - H GLU 390 far 0 76 0 - 9.2-12.7 Violated in 14 structures by 0.59 A. Peak 1146 from n15no.peaks (1.34, 7.75, 116.53 ppm; 3.96 A): 1 out of 6 assignments used, quality = 0.99: HB3 LEU 89 + H GLU 90 OK 99 99 100 100 1.9-3.6 1.8/1144=77, 4.6=63, 3.0/1145=59, 1131/412=55...(10) HB3 LEU 86 - H GLU 90 far 0 100 0 - 4.4-6.6 HB3 LEU 65 - H GLU 90 far 0 97 0 - 5.6-7.6 HB3 LEU 62 - H GLU 90 far 0 71 0 - 6.9-8.9 HB3 LEU 62 - H GLU 390 far 0 71 0 - 9.0-13.5 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 4 assignments used, quality = 0.00: QD1 LEU 65 + H GLU 90 far 0 63 0 - 4.4-8.1 QD2 LEU 93 + H GLU 90 far 0 90 0 - 5.5-8.4 QD1 LEU 65 + H GLU 390 far 0 63 0 - 7.2-9.3 Violated in 20 structures by 1.56 A. Peak 1148 from n15no.peaks (0.95, 7.75, 116.53 ppm; 4.33 A): 0 out of 4 assignments used, quality = 0.00: QD1 LEU 93 + H GLU 90 far 0 89 0 - 5.0-7.9 HG LEU 65 + H GLU 90 far 0 68 0 - 6.2-8.8 QD1 LEU 118 + H GLU 90 far 0 83 0 - 10.0-11.7 Violated in 20 structures by 1.89 A. Peak 1149 from n15no.peaks (6.92, 7.92, 119.05 ppm; 5.50 A increased from 4.79 A): 0 out of 5 assignments used, quality = 0.00: QD PHE 92 + H GLN 91 far 12 100 13 - 5.5-6.1 H PHE 50 + H GLN 91 far 0 81 0 - 6.9-9.0 HZ PHE 92 + H GLN 91 far 0 73 0 - 9.5-10.2 H LEU 96 + H GLN 91 far 0 85 0 - 9.6-10.5 HE22 GLN 59 + H GLN 391 far 0 100 0 - 9.7-12.4 Violated in 15 structures by 0.08 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 1.9-4.1 85=73, 288/3.3=58, 87/3.0=51, 3153/3155=44...(9) H LEU 86 - H GLN 91 far 0 99 0 - 6.9-8.6 Violated in 0 structures by 0.00 A. Peak 1151 from n15no.peaks (3.98, 7.92, 119.05 ppm; 3.54 A): 1 out of 6 assignments used, quality = 0.95: HA GLN 91 + H GLN 91 OK 95 95 100 100 2.6-2.9 3.0=100 HA PHE 92 - H GLN 91 far 0 97 0 - 4.7-5.2 HA PRO 112 - H GLN 91 far 0 100 0 - 5.1-7.2 HB3 SER 111 - H GLN 91 far 0 97 0 - 5.8-9.3 HA GLN 59 - H GLN 391 far 0 65 0 - 7.6-11.6 HA GLN 59 - H GLN 91 far 0 65 0 - 9.0-11.9 Violated in 0 structures by 0.00 A. Peak 1152 from n15no.peaks (4.20, 7.92, 119.05 ppm; 4.28 A): 0 out of 3 assignments used, quality = 0.00: HA LEU 86 + H GLN 91 far 0 93 0 - 4.6-6.5 HA GLU 60 + H GLN 391 far 0 85 0 - 8.0-11.3 HA GLU 67 + H GLN 391 far 0 99 0 - 9.9-11.7 Violated in 20 structures by 1.21 A. Peak 1153 from n15no.peaks (0.59, 7.92, 119.05 ppm; 4.71 A): 1 out of 3 assignments used, quality = 0.32: QD2 LEU 65 + H GLN 91 OK 32 100 33 100 3.2-6.7 3217/3.3=57, 291/85=55, 3216/1155=54, 1171/413=49...(11) HG2 ARG 44 - H GLN 91 far 0 98 0 - 6.0-9.5 QD2 LEU 65 - H GLN 391 far 0 100 0 - 7.5-10.1 Violated in 18 structures by 1.40 A. Peak 1154 from n15no.peaks (0.74, 7.92, 119.05 ppm; 4.06 A): 2 out of 6 assignments used, quality = 0.41: QD2 LEU 89 + H GLN 91 OK 24 98 28 89 3.7-5.9 4.8/403=41, 6.0/1157=28, 6.5/1159=22, 6.3/3155=22...(9) QD1 LEU 65 + H GLN 91 OK 22 99 23 99 3.2-6.5 2.1/1153=56, 2401/413=44, 3218/3.3=42, 292/85=38...(13) QD1 LEU 87 - H GLN 91 far 0 99 0 - 6.8-8.2 QD1 LEU 65 - H GLN 391 far 0 99 0 - 7.3-8.8 QD1 LEU 87 - H GLN 391 far 0 99 0 - 9.3-12.0 QD2 LEU 45 - H GLN 91 far 0 89 0 - 9.5-11.6 Violated in 9 structures by 0.18 A. Peak 1155 from n15no.peaks (1.29, 7.92, 119.05 ppm; 4.21 A): 1 out of 3 assignments used, quality = 0.86: HG3 GLN 91 + H GLN 91 OK 86 95 93 99 2.9-4.4 5.2=55, 5.4/413=39, 3216/1153=39, 295/85=38...(14) HB3 LEU 62 - H GLN 91 far 0 78 0 - 4.5-7.5 HB3 LEU 62 - H GLN 391 far 0 78 0 - 8.3-11.9 Violated in 5 structures by 0.04 A. Peak 1156 from n15no.peaks (1.73, 7.92, 119.05 ppm; 3.38 A): 0 out of 5 assignments used, quality = 0.00: HG LEU 89 + H GLN 91 far 0 100 0 - 4.4-7.1 HB2 LEU 62 + H GLN 91 far 0 73 0 - 5.6-8.3 HB2 LEU 62 + H GLN 391 far 0 73 0 - 7.5-12.4 HG3 PRO 109 + H GLN 91 far 0 83 0 - 7.8-11.2 QB LEU 84 + H GLN 91 far 0 65 0 - 8.6-10.9 Violated in 20 structures by 2.06 A. Peak 1157 from n15no.peaks (2.48, 7.92, 119.05 ppm; 3.93 A increased from 3.50 A): 1 out of 6 assignments used, quality = 0.97: QB GLU 90 + H GLN 91 OK 97 98 100 99 2.2-3.8 4.0=92, 3.3/403=57, 1164/413=31, 6.8/1155=19...(10) HG2 GLN 59 - H GLN 391 far 0 78 0 - 6.2-11.8 HB3 CYS 69 - H GLN 91 far 0 63 0 - 6.7-8.8 HG2 GLU 113 - H GLN 91 far 0 92 0 - 7.1-10.1 HG3 GLN 64 - H GLN 391 far 0 100 0 - 9.4-13.5 HG3 GLN 64 - H GLN 91 far 0 100 0 - 9.8-12.9 Violated in 0 structures by 0.00 A. Peak 1158 from n15no.peaks (3.12, 7.92, 119.05 ppm; 4.72 A increased from 4.20 A): 1 out of 4 assignments used, quality = 0.89: HB2 PHE 92 + H GLN 91 OK 89 95 98 96 3.8-4.7 4.0/413=70, 7.2=28, 3238/2312=28, 1386/6.9=27...(11) HD2 ARG 66 - H GLN 391 far 0 68 0 - 6.4-8.5 HA CYS 69 - H GLN 91 far 0 100 0 - 8.3-10.2 HD2 ARG 66 - H GLN 91 far 0 68 0 - 8.9-12.3 Violated in 0 structures by 0.00 A. Peak 1159 from n15no.peaks (0.91, 7.92, 119.05 ppm; 4.22 A increased from 3.97 A): 1 out of 5 assignments used, quality = 0.95: QG1 VAL 88 + H GLN 91 OK 95 100 98 97 3.0-4.3 1169/413=53, 3.2/3155=48, 1122/368=30, 8207/2312=27...(13) QD1 LEU 93 - H GLN 91 far 0 73 0 - 4.8-6.4 QD2 LEU 86 - H GLN 91 far 0 81 0 - 5.8-7.8 QG1 VAL 88 - H GLN 391 far 0 100 0 - 8.0-9.9 QD1 LEU 118 - H GLN 91 far 0 81 0 - 9.4-11.3 Violated in 2 structures by 0.01 A. Peak 1160 from n15no.peaks (1.10, 7.92, 119.05 ppm; 3.93 A): 0 out of 3 assignments used, quality = 0.00: QG2 VAL 88 + H GLN 91 far 0 97 0 - 4.7-5.4 QG2 VAL 88 + H GLN 391 far 0 97 0 - 7.4-8.7 QG1 VAL 119 + H GLN 91 far 0 99 0 - 9.9-11.4 Violated in 20 structures by 1.00 A. Peak 1161 from n15no.peaks (1.29, 6.44, 114.91 ppm; 5.14 A): 2 out of 4 assignments used, quality = 0.99: HG3 GLN 91 + HE22 GLN 91 OK 98 98 100 100 2.1-3.8 3.5=100 HB3 LEU 62 + HE22 GLN 91 OK 31 68 73 63 2.3-6.3 ~8208=39, ~3222=26, 1063/1.7=13, ~2264=7 QG2 THR 56 - HE22 GLN 91 far 0 100 0 - 6.4-8.7 HB3 LEU 62 - HE22 GLN 391 far 0 68 0 - 6.5-10.0 Violated in 0 structures by 0.00 A. Peak 1162 from n15no.peaks (1.62, 6.44, 114.91 ppm; 4.46 A): 1 out of 7 assignments used, quality = 0.97: QB ALA 95 + HE22 GLN 91 OK 97 99 98 100 2.6-3.8 1719=98, 1064/1.7=82, 2.9/446=54, ~447=42...(7) QG ARG 48 - HE22 GLN 91 far 12 100 13 - 3.5-6.5 QG ARG 66 - HE22 GLN 91 far 0 63 0 - 6.5-10.1 QG ARG 66 - HE22 GLN 391 far 0 63 0 - 7.3-9.4 QB ALA 95 - HE22 GLN 391 far 0 99 0 - 8.2-9.5 QB ALA 43 - HE22 GLN 91 far 0 97 0 - 9.4-11.3 QG ARG 46 - HE22 GLN 91 far 0 63 0 - 9.9-12.0 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 4 assignments used, quality = 0.99: HG2 GLN 91 + HE22 GLN 91 OK 99 99 100 100 2.1-4.0 3.5=100 HG3 PRO 112 - HE22 GLN 91 far 0 98 0 - 5.5-8.4 HG3 PRO 112 - HE22 GLN 391 far 0 98 0 - 8.3-11.2 HG LEU 87 - HE22 GLN 91 far 0 78 0 - 9.0-12.2 Violated in 0 structures by 0.00 A. Peak 1164 from n15no.peaks (2.47, 9.15, 120.25 ppm; 5.50 A increased from 4.98 A): 1 out of 7 assignments used, quality = 0.65: QB GLU 90 + H PHE 92 OK 65 100 65 100 4.8-5.8 4.0/413=85, 1143/406=70, 6.4=64, 5.4/2935=51...(11) HG2 GLN 59 - H PHE 392 poor 15 60 25 - 4.8-9.4 HG3 GLN 59 - H PHE 392 far 4 73 5 - 5.5-9.0 HG2 GLU 113 - H PHE 92 far 0 99 0 - 7.1-9.5 HG3 GLN 64 - H PHE 92 far 0 98 0 - 8.3-11.1 HG3 GLN 64 - H PHE 392 far 0 98 0 - 9.0-12.2 HG2 GLU 113 - H PHE 392 far 0 99 0 - 9.7-12.3 Violated in 9 structures by 0.11 A. Peak 1165 from n15no.peaks (2.32, 9.15, 120.25 ppm; 5.12 A): 1 out of 3 assignments used, quality = 0.99: HB VAL 88 + H PHE 92 OK 99 100 100 99 2.5-4.7 2.1/1169=91, 3.0/3158=63, 142/4.5=48, 6.1/2935=39...(6) HB2 LEU 87 - H PHE 92 far 0 100 0 - 6.6-8.5 HB VAL 88 - H PHE 392 far 0 100 0 - 8.5-10.6 Violated in 0 structures by 0.00 A. Peak 1166 from n15no.peaks (1.90, 9.15, 120.25 ppm; 4.29 A): 1 out of 7 assignments used, quality = 0.88: HB3 PRO 112 + H PHE 92 OK 88 98 100 90 2.9-4.0 144/4.5=50, 3796/1169=49, 3751/2317=42, 1042/3.0=20...(6) QB ALA 61 - H PHE 92 far 17 99 18 - 3.9-7.0 HG LEU 96 - H PHE 92 far 0 71 0 - 8.0-11.2 HB3 PRO 109 - H PHE 92 far 0 95 0 - 8.5-9.8 QB ALA 61 - H PHE 392 far 0 99 0 - 8.8-10.6 HB3 GLU 113 - H PHE 92 far 0 85 0 - 9.0-10.8 HB3 PRO 112 - H PHE 392 far 0 98 0 - 9.6-11.8 Violated in 0 structures by 0.00 A. Peak 1167 from n15no.peaks (1.72, 9.15, 120.25 ppm; 4.01 A): 0 out of 3 assignments used, quality = 0.00: HG LEU 89 + H PHE 92 far 0 89 0 - 5.9-8.2 HB3 LEU 87 + H PHE 92 far 0 71 0 - 6.7-7.9 HB3 LEU 87 + H PHE 392 far 0 71 0 - 10.0-11.3 Violated in 20 structures by 2.26 A. Peak 1168 from n15no.peaks (1.33, 9.15, 120.25 ppm; 5.17 A increased from 4.60 A): 2 out of 5 assignments used, quality = 0.95: HB3 LEU 62 + H PHE 92 OK 79 85 95 99 2.4-5.3 3.0/428=78, 3.1/2317=75, ~3228=40, 8197/1169=30...(7) HB3 LEU 65 + H PHE 92 OK 77 90 85 100 4.0-5.3 3.1/1170=75, 3.1/1171=64, 315/425=54, 2364/1169=51...(10) HB3 LEU 89 - H PHE 92 far 0 100 0 - 5.5-6.7 HB3 LEU 62 - H PHE 392 far 0 85 0 - 6.7-9.9 HB3 LEU 86 - H PHE 92 far 0 100 0 - 8.3-10.7 Violated in 0 structures by 0.00 A. Peak 1169 from n15no.peaks (0.91, 9.15, 120.25 ppm; 4.34 A): 1 out of 5 assignments used, quality = 1.00: QG1 VAL 88 + H PHE 92 OK 100 100 100 100 1.5-3.7 2769=72, 1159/413=57, 2.1/1165=55, 3796/1166=51...(16) QD1 LEU 93 - H PHE 92 far 0 73 0 - 5.6-6.9 QG1 VAL 88 - H PHE 392 far 0 100 0 - 6.7-8.4 QD2 LEU 86 - H PHE 92 far 0 81 0 - 7.0-8.8 QD1 LEU 118 - H PHE 92 far 0 81 0 - 9.0-10.7 Violated in 0 structures by 0.00 A. Peak 1170 from n15no.peaks (0.76, 9.15, 120.25 ppm; 4.64 A increased from 3.71 A): 1 out of 5 assignments used, quality = 0.82: QD1 LEU 65 + H PHE 92 OK 82 99 83 100 1.7-5.0 2401=97, 2394/3.0=85, 2.1/1171=60, 3233/4.0=58...(15) QD2 LEU 89 - H PHE 92 far 4 76 5 - 4.6-6.3 QD1 LEU 65 - H PHE 392 far 0 99 0 - 6.3-7.7 QD1 LEU 87 - H PHE 92 far 0 81 0 - 7.3-8.7 QD1 LEU 87 - H PHE 392 far 0 81 0 - 9.3-11.4 Violated in 1 structures by 0.02 A. Peak 1171 from n15no.peaks (0.60, 9.15, 120.25 ppm; 5.33 A increased from 4.49 A): 1 out of 3 assignments used, quality = 0.97: QD2 LEU 65 + H PHE 92 OK 97 100 98 100 1.8-5.4 2.1/1170=91, 2409=90, 3229/3.0=76, 1153/413=71...(17) QD2 LEU 65 - H PHE 392 far 0 100 0 - 6.8-8.5 HG2 ARG 44 - H PHE 92 far 0 100 0 - 8.2-11.0 Violated in 2 structures by 0.01 A. Peak 1172 from n15no.peaks (0.29, 9.15, 120.25 ppm; 4.88 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 62 + H PHE 92 OK 100 100 100 100 3.0-4.2 2317=98, 8212/4.0=66, 147/4.5=63, 3228/3.0=61...(20) QD2 LEU 62 - H PHE 392 far 0 100 0 - 5.2-8.1 HB3 ARG 44 - H PHE 92 far 0 99 0 - 9.2-11.8 Violated in 0 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 2 assignments used, quality = 0.55: QD2 LEU 62 + H LEU 93 OK 55 100 55 100 4.0-6.2 147/440=83, 2317/421=73, 8212/4.7=71, 3228/3.6=71...(10) QD2 LEU 62 - H LEU 393 far 0 100 0 - 7.4-9.2 Violated in 11 structures by 0.23 A. Peak 1174 from n15no.peaks (2.35, 7.78, 104.10 ppm; 5.50 A increased from 5.10 A): 1 out of 3 assignments used, quality = 0.40: HG2 GLN 101 + H GLY 94 OK 40 73 83 67 4.8-5.8 3324/1181=51, 1183/8.0=19, 3269/1180=16 HB VAL 88 - H GLY 94 far 0 65 0 - 6.6-9.3 HG3 GLU 60 - H GLY 94 far 0 100 0 - 8.8-13.1 Violated in 6 structures by 0.04 A. Peak 1175 from n15no.peaks (2.27, 8.13, 115.07 ppm; 4.84 A): 0 out of 4 assignments used, quality = 0.00: HG3 GLU 114 + H LEU 93 far 0 100 0 - 5.5-7.6 HB2 LEU 89 + H LEU 93 far 0 100 0 - 5.6-8.1 HG2 PRO 58 + H LEU 393 far 0 99 0 - 8.5-10.1 HB VAL 119 + H LEU 93 far 0 100 0 - 8.7-11.2 Violated in 20 structures by 1.21 A. Peak 1176 from n15no.peaks (1.95, 7.78, 104.10 ppm; 3.84 A increased from 3.62 A): 1 out of 5 assignments used, quality = 0.86: HB2 LEU 93 + H GLY 94 OK 86 89 98 99 3.1-3.7 1.8/1178=72, 3280=59, 4.0/422=50, 3.1/1180=45...(13) HB2 LEU 65 - H GLY 94 far 0 100 0 - 6.3-7.6 HB VAL 104 - H GLY 94 far 0 87 0 - 7.4-9.9 HB3 GLN 101 - H GLY 94 far 0 100 0 - 7.4-8.5 HG LEU 118 - H GLY 94 far 0 95 0 - 9.7-11.6 Violated in 1 structures by 0.01 A. Peak 1177 from n15no.peaks (1.61, 7.78, 104.10 ppm; 4.36 A): 1 out of 4 assignments used, quality = 0.99: QB ALA 95 + H GLY 94 OK 99 99 100 100 3.8-4.1 2.9/431=83, 1725=64, 1721/432=54, 2.1/434=52...(16) QG ARG 48 - H GLY 94 far 12 96 13 - 4.3-6.5 HG12 ILE 100 - H GLY 94 far 0 60 0 - 9.1-10.3 QG ARG 66 - H GLY 394 far 0 92 0 - 9.7-11.7 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 2.4-3.2 1.8/1176=78, 3283=76, 765/422=57, 3.1/1180=48...(13) HB3 LEU 65 - H GLY 94 far 0 97 0 - 7.1-8.8 HB3 LEU 89 - H GLY 94 far 0 65 0 - 8.8-10.5 Violated in 0 structures by 0.00 A. Peak 1179 from n15no.peaks (0.92, 7.78, 104.10 ppm; 4.96 A increased from 4.17 A): 1 out of 6 assignments used, quality = 0.89: QD1 LEU 93 + H GLY 94 OK 89 89 100 100 4.0-4.9 5.0=99, 2.1/1180=85, 3.1/1176=83, 3.1/1178=81...(14) QG1 VAL 88 - H GLY 94 far 0 97 0 - 5.1-7.3 HB3 LEU 96 - H GLY 94 far 0 100 0 - 6.8-8.0 QD1 LEU 118 - H GLY 94 far 0 93 0 - 7.5-9.5 QG1 VAL 88 - H GLY 394 far 0 97 0 - 9.7-10.9 QD2 LEU 118 - H GLY 94 far 0 100 0 - 9.8-11.5 Violated in 0 structures by 0.00 A. Peak 1180 from n15no.peaks (0.79, 7.78, 104.10 ppm; 4.50 A increased from 4.24 A): 1 out of 2 assignments used, quality = 0.95: QD2 LEU 93 + H GLY 94 OK 95 100 95 100 3.8-4.7 3292=86, 881/3.6=76, 3.1/1176=73, 3.1/1178=71...(16) QD1 LEU 89 - H GLY 94 far 0 81 0 - 7.3-10.1 Violated in 3 structures by 0.02 A. Peak 1181 from n15no.peaks (0.55, 7.78, 104.10 ppm; 5.50 A increased from 4.87 A): 1 out of 1 assignment used, quality = 0.54: QD1 LEU 96 + H GLY 94 OK 54 99 55 100 4.1-5.9 3332/3.6=82, 148/432=71, 1113/431=66, 3357/438=63...(10) Violated in 17 structures by 0.22 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 6 assignments used, quality = 1.00: HG2 GLN 101 + H LEU 96 OK 100 100 100 100 2.3-3.8 4096/1186=74, 3.0/1184=71, 1.8/4101=60, 3324/1188=56...(11) HB2 PRO 58 - H LEU 96 far 0 78 0 - 5.4-7.1 HG3 GLU 60 - H LEU 96 far 0 89 0 - 7.3-10.7 HB2 PRO 58 - H LEU 396 far 0 78 0 - 7.6-10.1 QG GLN 105 - H LEU 96 far 0 60 0 - 8.0-9.5 HB2 PRO 98 - H LEU 96 far 0 63 0 - 9.4-9.8 Violated in 0 structures by 0.00 A. Peak 1184 from n15no.peaks (2.03, 6.93, 119.17 ppm; 4.41 A): 1 out of 7 assignments used, quality = 0.64: HB2 GLN 101 + H LEU 96 OK 64 65 100 98 3.4-4.1 3.0/1183=57, 3.0/462=45, 3.0/4101=44, 4.5/452=33...(10) HG3 GLN 101 - H LEU 96 far 9 76 13 - 3.6-5.5 HB3 PRO 97 - H LEU 96 far 0 100 0 - 6.0-6.5 HB3 GLU 60 - H LEU 96 far 0 71 0 - 6.0-10.8 QB GLU 99 - H LEU 96 far 0 90 0 - 8.4-9.4 QB GLU 54 - H LEU 96 far 0 96 0 - 8.5-10.9 HB3 GLU 60 - H LEU 396 far 0 71 0 - 9.6-13.0 Violated in 0 structures by 0.00 A. Peak 1185 from n15no.peaks (1.87, 6.93, 119.17 ppm; 3.81 A increased from 3.38 A): 2 out of 4 assignments used, quality = 0.69: HG LEU 96 + H LEU 96 OK 59 100 60 99 3.0-5.0 3.0/1186=63, 3360=58, 2.1/1189=58, 2.1/1188=53...(8) QB ALA 61 + H LEU 96 OK 24 81 95 31 3.2-3.9 3310/3.6=24, 919/3.0=8, 1603/6.5=1 HB3 PRO 109 - H LEU 96 far 0 93 0 - 9.1-11.9 QB ALA 61 - H LEU 396 far 0 81 0 - 9.6-12.0 Violated in 0 structures by 0.00 A. Peak 1186 from n15no.peaks (1.57, 6.93, 119.17 ppm; 3.48 A): 1 out of 4 assignments used, quality = 0.62: HB2 LEU 96 + H LEU 96 OK 62 63 100 98 2.4-3.1 3.8=76, 3.1/1189=40, 3.1/1188=37, 3.0/1185=35...(12) HG12 ILE 100 - H LEU 96 far 0 100 0 - 5.5-5.9 QB ALA 63 - H LEU 396 far 0 76 0 - 8.2-10.4 QB ALA 63 - H LEU 96 far 0 76 0 - 8.5-9.8 Violated in 0 structures by 0.00 A. Peak 1187 from n15no.peaks (0.90, 6.93, 119.17 ppm; 4.01 A increased from 3.77 A): 1 out of 7 assignments used, quality = 0.90: HB3 LEU 96 + H LEU 96 OK 90 90 100 100 3.5-4.0 3.8=100 QD1 ILE 100 - H LEU 96 far 0 73 0 - 5.3-5.7 QG2 ILE 100 - H LEU 96 far 0 100 0 - 7.6-7.9 QG1 VAL 88 - H LEU 96 far 0 100 0 - 7.7-9.8 QD1 LEU 118 - H LEU 96 far 0 63 0 - 7.9-9.7 QD1 ILE 100 - H LEU 396 far 0 73 0 - 10.0-10.9 QD2 LEU 118 - H LEU 96 far 0 97 0 - 10.0-11.5 Violated in 2 structures by 0.00 A. Peak 1188 from n15no.peaks (0.54, 6.93, 119.17 ppm; 4.49 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 2.8-4.5 3.1/1186=79, 2.1/1189=78, 4.9=77, 3317/3.8=74...(16) Violated in 3 structures by 0.01 A. Peak 1189 from n15no.peaks (-0.08, 6.93, 119.17 ppm; 4.28 A increased from 3.81 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 96 + H LEU 96 OK 99 99 100 100 3.3-4.3 931/3.0=78, 3.1/1186=74, 2.1/1188=68, 1743/3.8=68...(19) QD2 LEU 96 - H LEU 396 far 0 99 0 - 9.1-10.1 Violated in 3 structures by 0.00 A. Peak 1190 from n15no.peaks (4.75, 9.55, 117.56 ppm; 4.16 A): 1 out of 2 assignments used, quality = 0.71: HA PRO 97 + H GLU 99 OK 71 87 100 82 4.0-4.1 2.5/465=53, 2.5/3444=41, 6.5=26, 8.9/1192=10 HA HIS 51 - H GLU 99 far 0 76 0 - 9.4-10.9 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 7 assignments used, quality = 0.98: QB GLU 99 + H GLU 99 OK 98 98 100 100 2.1-2.8 3.2=100 HB3 PRO 97 - H GLU 99 far 0 100 0 - 3.9-4.0 HB2 GLN 101 - H GLU 99 far 0 83 0 - 4.6-5.1 HB2 GLU 125 - H GLU 99 far 0 78 0 - 5.6-17.2 QB GLU 54 - H GLU 99 far 0 85 0 - 6.0-10.3 HG3 GLN 101 - H GLU 99 far 0 90 0 - 6.9-7.4 HB2 GLU 125 - H GLU 399 far 0 78 0 - 8.6-19.5 Violated in 0 structures by 0.00 A. Peak 1192 from n15no.peaks (2.36, 9.55, 117.56 ppm; 3.92 A): 1 out of 3 assignments used, quality = 0.66: QG GLU 99 + H GLU 99 OK 66 68 100 97 1.7-1.8 4.3=77, 243/224=49, 1411/3.0=47, 6.9/453=17...(10) HG2 GLN 101 - H GLU 99 far 0 97 0 - 6.7-7.2 HB2 PRO 58 - H GLU 99 far 0 60 0 - 8.8-11.7 Violated in 0 structures by 0.00 A. Peak 1193 from n15no.peaks (0.89, 9.55, 117.56 ppm; 5.19 A): 2 out of 6 assignments used, quality = 1.00: QD1 ILE 100 + H GLU 99 OK 96 97 100 100 4.9-5.2 3488/224=76, 3489/453=55, ~1612=47, 6.2/1192=46...(13) QG2 ILE 100 + H GLU 99 OK 96 98 98 100 4.4-5.2 232/224=90, 1612/3.2=86, 1613/4.3=69, 2034/3.0=65...(11) HB3 LEU 96 - H GLU 99 far 2 60 3 - 5.2-6.0 QD1 LEU 122 - H GLU 99 far 0 78 0 - 5.5-8.0 QD2 LEU 122 - H GLU 99 far 0 76 0 - 5.7-9.6 QQG VAL 104 - H GLU 99 far 0 85 0 - 5.9-7.2 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 6 assignments used, quality = 0.92: HG2 GLN 101 + HE21 GLN 101 OK 92 100 93 99 2.2-3.5 3.5=80, 3.0/1197=42, 1.8/1196=34, 437/4.5=33...(15) QG GLN 105 - HE21 GLN 101 far 0 60 0 - 4.3-7.7 HB2 PRO 58 - HE21 GLN 101 far 0 78 0 - 7.9-11.1 HB2 PRO 98 - HE21 GLN 101 far 0 63 0 - 8.0-8.6 HG3 GLU 60 - HE21 GLN 101 far 0 89 0 - 9.8-15.1 HB2 PRO 58 - HE21 GLN 401 far 0 78 0 - 9.9-12.9 Violated in 2 structures by 0.02 A. Peak 1195 from n15no.peaks (2.50, 7.62, 112.44 ppm; 4.51 A): 0 out of 1 assignment used, quality = 0.00: HG2 GLN 59 + HE21 GLN 401 far 0 100 0 - 6.5-10.0 Violated in 20 structures by 3.54 A. Peak 1196 from n15no.peaks (2.06, 7.62, 112.44 ppm; 3.40 A): 2 out of 6 assignments used, quality = 0.99: HG3 GLN 101 + HE21 GLN 101 OK 94 97 98 100 2.2-3.5 3.5=91, 1.8/1194=75, 3.0/1197=46, 4090/1198=26...(14) HB2 GLN 101 + HE21 GLN 101 OK 90 99 93 98 2.7-4.1 1.8/1197=61, 437/1194=56, 4.5=44, ~1205=34...(13) HB3 PRO 97 - HE21 GLN 101 far 0 60 0 - 6.5-9.2 HB3 PRO 58 - HE21 GLN 101 far 0 97 0 - 7.9-11.4 QB GLU 99 - HE21 GLN 101 far 0 87 0 - 8.3-9.4 HB3 PRO 58 - HE21 GLN 401 far 0 97 0 - 9.1-12.1 Violated in 0 structures by 0.00 A. Peak 1197 from n15no.peaks (1.97, 7.62, 112.44 ppm; 3.79 A): 1 out of 8 assignments used, quality = 0.86: HB3 GLN 101 + HE21 GLN 101 OK 86 87 100 99 3.0-3.8 3.0/1194=66, 4.5=61, 1.8/1196=41, 3.0/3523=36...(13) HB VAL 104 - HE21 GLN 101 far 0 100 0 - 4.8-8.5 HG LEU 93 - HE21 GLN 101 far 0 63 0 - 5.0-8.0 HB2 ARG 103 - HE21 GLN 101 far 0 65 0 - 6.7-10.3 HB3 PRO 98 - HE21 GLN 101 far 0 83 0 - 6.7-7.8 HB2 GLU 53 - HE21 GLN 101 far 0 100 0 - 7.0-13.5 HB2 PRO 109 - HE21 GLN 101 far 0 78 0 - 7.5-11.8 HB2 LEU 65 - HE21 GLN 101 far 0 78 0 - 9.8-12.9 Violated in 0 structures by 0.00 A. Peak 1198 from n15no.peaks (1.56, 7.62, 112.44 ppm; 4.34 A): 1 out of 4 assignments used, quality = 0.88: HB2 LEU 96 + HE21 GLN 101 OK 88 93 95 100 2.8-4.5 4096/1194=65, 4090/3.5=55, 1206/1.7=54, 3.1/1201=52...(13) HG12 ILE 100 - HE21 GLN 101 far 0 85 0 - 5.9-6.9 HB3 LEU 122 - HE21 GLN 101 far 0 97 0 - 9.3-13.7 QB ALA 63 - HE21 GLN 401 far 0 98 0 - 9.6-11.6 Violated in 2 structures by 0.02 A. Peak 1199 from n15no.peaks (1.39, 7.62, 112.44 ppm; 5.50 A increased from 4.96 A): 0 out of 3 assignments used, quality = 0.00: QB ALA 115 + HE21 GLN 101 far 7 97 8 - 4.9-6.8 HB3 LEU 93 + HE21 GLN 101 far 5 71 8 - 5.4-6.2 HG LEU 62 + HE21 GLN 101 far 0 100 0 - 8.9-11.7 Violated in 3 structures by 0.01 A. Peak 1200 from n15no.peaks (0.90, 7.62, 112.44 ppm; 4.87 A increased from 4.33 A): 2 out of 7 assignments used, quality = 0.85: HB3 LEU 96 + HE21 GLN 101 OK 74 78 95 100 3.3-5.0 1.8/1198=91, 3.1/1201=65, ~1206=56, 3.1/1202=55...(14) QQG VAL 104 + HE21 GLN 101 OK 42 68 63 99 2.4-5.4 3504/1194=62, 3501/3523=56, 4093/3.5=54, 3591/1201=45...(9) QD1 ILE 100 - HE21 GLN 101 far 0 87 0 - 6.2-7.3 QD1 LEU 122 - HE21 GLN 101 far 0 60 0 - 6.5-9.1 QG2 ILE 100 - HE21 GLN 101 far 0 100 0 - 7.8-8.3 QD2 LEU 118 - HE21 GLN 101 far 0 89 0 - 8.5-11.4 QG1 VAL 88 - HE21 GLN 101 far 0 98 0 - 8.6-10.7 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 = 0.97: QD1 LEU 96 + HE21 GLN 101 OK 97 100 98 100 4.0-4.9 3324/1194=74, 3.1/1198=74, 4092/3.5=63, 2.1/1202=62...(17) Violated in 1 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 = 0.80: QD2 LEU 96 + HE21 GLN 101 OK 80 92 88 100 4.8-6.6 2.1/1201=90, 3.1/1198=86, 3505/1194=68, ~1206=56...(15) Violated in 7 structures by 0.12 A. Peak 1203 from n15no.peaks (2.38, 6.71, 112.45 ppm; 3.53 A): 1 out of 5 assignments used, quality = 0.92: HG2 GLN 101 + HE22 GLN 101 OK 92 100 93 100 3.5-4.1 3.5=100 QG GLN 105 - HE22 GLN 101 far 0 76 0 - 4.1-7.6 HB2 PRO 98 - HE22 GLN 101 far 0 78 0 - 7.5-8.5 HB2 PRO 58 - HE22 GLN 101 far 0 90 0 - 9.5-12.2 HG2 GLU 60 - HE22 GLN 101 far 0 60 0 - 9.7-14.6 Violated in 2 structures by 0.05 A. Peak 1204 from n15no.peaks (2.04, 6.71, 112.45 ppm; 4.18 A increased from 3.72 A): 2 out of 5 assignments used, quality = 0.99: HG3 GLN 101 + HE22 GLN 101 OK 98 98 100 100 3.5-4.1 3.5=100 HB2 GLN 101 + HE22 GLN 101 OK 59 95 63 100 3.9-5.0 4.5=82, 1.8/1205=73, 437/3.5=71, ~1197=61...(12) HB3 PRO 97 - HE22 GLN 101 far 0 98 0 - 7.2-9.6 QB GLU 99 - HE22 GLN 101 far 0 100 0 - 8.8-9.8 QB GLU 54 - HE22 GLN 101 far 0 68 0 - 9.8-13.3 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 4 assignments used, quality = 0.90: HB3 GLN 101 + HE22 GLN 101 OK 90 90 100 100 3.7-4.2 4.5=91, ~1194=53, ~3523=36, ~475=36...(10) HB2 LEU 93 - HE22 GLN 101 far 0 100 0 - 6.7-8.0 HB3 ARG 103 - HE22 GLN 101 far 0 87 0 - 9.1-12.4 HG LEU 118 - HE22 GLN 101 far 0 100 0 - 9.6-12.8 Violated in 0 structures by 0.00 A. Peak 1206 from n15no.peaks (1.56, 6.71, 112.45 ppm; 5.22 A increased from 4.64 A): 1 out of 2 assignments used, quality = 0.75: HB2 LEU 96 + HE22 GLN 101 OK 75 81 93 100 4.4-5.5 1198/1.7=94, 4096/3.5=84, 4090/3.5=75, ~1201=54...(13) HG12 ILE 100 - HE22 GLN 101 far 0 96 0 - 7.2-8.0 Violated in 2 structures by 0.03 A. Peak 1207 from n15no.peaks (1.40, 6.71, 112.45 ppm; 5.45 A): 0 out of 2 assignments used, quality = 0.00: QB ALA 115 + HE22 GLN 101 far 0 100 0 - 5.9-7.9 HG LEU 62 + HE22 GLN 101 far 0 99 0 - 10.0-12.8 Violated in 20 structures by 1.77 A. Peak 1208 from n15no.peaks (0.90, 6.71, 112.45 ppm; 4.92 A): 0 out of 6 assignments used, quality = 0.00: HB3 LEU 96 + HE22 GLN 101 far 11 90 13 - 4.9-6.5 QD1 LEU 118 + HE22 GLN 101 far 0 63 0 - 7.3-10.3 QD1 ILE 100 + HE22 GLN 101 far 0 73 0 - 7.4-8.4 QG2 ILE 100 + HE22 GLN 101 far 0 100 0 - 8.9-9.3 QG1 VAL 88 + HE22 GLN 101 far 0 100 0 - 9.3-11.6 QD2 LEU 118 + HE22 GLN 101 far 0 97 0 - 9.7-12.3 Violated in 17 structures by 0.59 A. Peak 1209 from n15no.peaks (0.55, 6.71, 112.45 ppm; 5.50 A increased from 5.28 A): 0 out of 1 assignment used, quality = 0.00: QD1 LEU 96 + HE22 GLN 101 far 7 99 8 - 5.4-6.1 Violated in 19 structures by 0.40 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, 5.6/1214=14...(10) HB3 LEU 118 - H ALA 102 far 0 97 0 - 8.4-9.6 Violated in 0 structures by 0.00 A. Peak 1211 from n15no.peaks (0.88, 8.08, 118.45 ppm; 4.78 A increased from 4.03 A): 2 out of 5 assignments used, quality = 0.91: QQG VAL 104 + H ALA 102 OK 88 96 93 100 3.7-4.9 3501/3.6=80, 1586/2.9=64, 3583/458=61, 5.7/1210=50...(16) QD1 LEU 122 + H ALA 102 OK 22 92 28 86 4.1-6.0 3994/230=40, 4005/3497=37, 4007/7.4=24, 3556/7.1=17...(11) QD2 LEU 122 - H ALA 102 far 2 90 3 - 4.8-7.7 QG2 ILE 100 - H ALA 102 far 0 90 0 - 5.2-5.8 QD1 ILE 100 - H ALA 102 far 0 100 0 - 5.8-6.2 Violated in 0 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): 1 out of 1 assignment used, quality = 0.61: QD1 LEU 96 + H ALA 102 OK 61 93 65 100 5.3-6.3 3331/3.6=83, 4065/1214=68, 4092/4104=66, 1140/467=66...(13) Violated in 11 structures by 0.08 A. Peak 1213 from n15no.peaks (2.06, 8.08, 118.45 ppm; 4.03 A increased from 3.23 A): 2 out of 7 assignments used, quality = 1.00: HB2 GLN 101 + H ALA 102 OK 100 100 100 100 3.3-3.9 3533=95, 1.8/1214=89, 1134/467=65, 3.0/4104=49...(18) HG3 GLN 101 + H ALA 102 OK 50 100 50 100 3.7-4.6 3.0/1214=70, 4104=64, 3.0/3533=57, 4089/3.6=56...(12) QB GLU 99 - H ALA 102 far 0 97 0 - 5.2-5.8 HB3 PRO 97 - H ALA 102 far 0 78 0 - 6.9-7.4 QG PRO 126 - H ALA 102 far 0 97 0 - 8.2-18.3 HB2 GLU 125 - H ALA 102 far 0 100 0 - 8.6-16.7 HB3 PRO 58 - H ALA 102 far 0 87 0 - 9.9-13.6 Violated in 0 structures by 0.00 A. Peak 1214 from n15no.peaks (1.94, 8.08, 118.45 ppm; 3.43 A): 1 out of 6 assignments used, quality = 0.95: HB3 GLN 101 + H ALA 102 OK 95 97 100 98 2.1-3.0 3530=53, 1.8/3533=52, 3531/457=38, 3.0/4104=34...(14) HB VAL 104 - H ALA 102 far 0 71 0 - 4.6-7.4 HB3 ARG 103 - H ALA 102 far 0 73 0 - 5.9-6.5 HG LEU 122 - H ALA 102 far 0 99 0 - 6.7-9.4 HB3 GLU 125 - H ALA 102 far 0 100 0 - 8.1-15.4 HG LEU 118 - H ALA 102 far 0 99 0 - 9.4-10.8 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 4 assignments used, quality = 0.98: QG GLN 105 + H GLN 105 OK 98 98 100 100 3.1-4.0 2.1/1216=93, 3605=87, 460/3.0=72, 5.3/1219=36...(12) HG2 GLN 101 - H GLN 105 far 0 89 0 - 4.9-6.7 HG2 GLU 114 - H GLN 105 far 0 100 0 - 8.9-10.7 HB2 PRO 98 - H GLN 105 far 0 99 0 - 9.0-9.9 Violated in 4 structures by 0.00 A. Peak 1216 from n15no.peaks (2.10, 8.58, 118.94 ppm; 2.86 A): 1 out of 7 assignments used, quality = 0.95: QB GLN 105 + H GLN 105 OK 95 100 100 95 2.0-2.2 3.2=72, 2.1/1215=35, 3600/3.5=31, 1587/513=24...(8) HG2 PRO 109 - H GLN 105 far 0 99 0 - 4.1-6.5 HB2 LEU 118 - H GLN 105 far 0 76 0 - 5.2-6.5 QB GLU 114 - H GLN 105 far 0 90 0 - 8.1-10.2 QG PRO 126 - H GLN 105 far 0 57 0 - 8.2-18.4 QB GLN 59 - H GLN 405 far 0 96 0 - 9.3-12.3 HG3 PRO 97 - H GLN 105 far 0 100 0 - 9.5-11.4 Violated in 0 structures by 0.00 A. Peak 1217 from n15no.peaks (2.00, 8.58, 118.94 ppm; 3.26 A): 0 out of 6 assignments used, quality = 0.00: HB2 ARG 103 + H GLN 105 far 0 99 0 - 4.7-5.6 HG LEU 93 + H GLN 105 far 0 99 0 - 5.1-8.5 HB2 PRO 109 + H GLN 105 far 0 96 0 - 6.3-7.6 HB3 PRO 98 + H GLN 105 far 0 93 0 - 8.7-9.8 HB3 PRO 126 + H GLN 105 far 0 81 0 - 9.5-21.2 QB ARG 123 + H GLN 105 far 0 60 0 - 9.7-12.3 Violated in 20 structures by 1.66 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 4.6-5.0 2.1/513=93, 1794/495=72, ~1587=58, 5.7/1219=53...(11) 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 1.8-2.9 3.5=79, 3.2/637=50, 3601/3.0=47, 1.9/3577=45...(15) QD1 LEU 122 - H GLN 105 far 0 99 0 - 4.2-6.0 QD2 LEU 122 - H GLN 105 far 0 98 0 - 5.7-8.4 QG2 ILE 100 - H GLN 105 far 0 76 0 - 6.9-8.2 QD1 ILE 100 - H GLN 105 far 0 100 0 - 7.4-8.4 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 = 0.72: QD1 LEU 96 + H GLN 105 OK 72 99 73 100 4.8-5.8 3591/1219=97, 3589/3577=78, 725/637=76, 3359=67...(6) Violated in 6 structures by 0.04 A. Peak 1221 from n15no.peaks (2.38, 7.26, 110.68 ppm; 3.29 A): 1 out of 4 assignments used, quality = 0.90: QG GLN 105 + HE21 GLN 105 OK 90 90 100 100 2.1-3.3 2.3=100 HG2 GLN 101 - HE21 GLN 105 far 5 97 5 - 3.2-5.7 HB2 PRO 98 - HE21 GLN 105 far 0 92 0 - 7.8-10.0 HG2 GLU 114 - HE21 GLN 105 far 0 99 0 - 8.9-12.5 Violated in 2 structures by 0.00 A. Peak 1222 from n15no.peaks (2.08, 7.26, 110.68 ppm; 4.03 A): 1 out of 7 assignments used, quality = 0.97: QB GLN 105 + HE21 GLN 105 OK 97 97 100 100 1.8-3.7 4.0=100 HG2 PRO 109 - HE21 GLN 105 far 0 81 0 - 4.3-7.4 HB2 GLN 101 - HE21 GLN 105 far 0 63 0 - 4.4-6.3 QB GLU 114 - HE21 GLN 105 far 0 60 0 - 8.2-11.4 QB GLN 59 - HE21 GLN 405 far 0 71 0 - 8.7-11.5 HG3 PRO 97 - HE21 GLN 105 far 0 92 0 - 9.0-11.6 HG3 PRO 98 - HE21 GLN 105 far 0 89 0 - 9.1-11.4 Violated in 1 structures by 0.00 A. Peak 1223 from n15no.peaks (1.43, 7.26, 110.68 ppm; 5.50 A increased from 5.10 A): 1 out of 2 assignments used, quality = 0.65: QB ALA 102 + HE21 GLN 105 OK 65 87 75 99 4.5-5.8 2.1/496=91, ~497=62, ~1588=60, 1218/6.5=41 QB ALA 115 - HE21 GLN 105 poor 17 76 23 - 4.9-7.1 Violated in 12 structures by 0.08 A. Peak 1224 from n15no.peaks (0.92, 7.26, 110.68 ppm; 4.93 A increased from 4.38 A): 1 out of 6 assignments used, quality = 0.78: QD1 LEU 93 + HE21 GLN 105 OK 78 89 88 100 2.8-5.2 1230/1.7=85, 3273/2.3=76, 2.1/1342=73, 3297=73...(7) QD1 LEU 118 - HE21 GLN 105 far 2 93 3 - 5.0-7.4 HB3 LEU 96 - HE21 GLN 105 far 0 100 0 - 5.4-8.2 QD2 LEU 118 - HE21 GLN 105 far 0 100 0 - 7.6-10.0 QG2 ILE 100 - HE21 GLN 105 far 0 87 0 - 7.8-9.8 QG1 VAL 88 - HE21 GLN 105 far 0 97 0 - 9.5-13.0 Violated in 4 structures by 0.03 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 2.3-3.0 4.0=100 HG2 PRO 109 - H GLY 106 far 0 93 0 - 5.1-7.7 HB2 LEU 118 - H GLY 106 far 0 60 0 - 6.1-7.6 QG PRO 126 - H GLY 106 far 0 73 0 - 7.5-18.6 QB GLU 114 - H GLY 106 far 0 78 0 - 8.8-11.0 Violated in 0 structures by 0.00 A. Peak 1227 from n15no.peaks (2.38, 8.07, 106.66 ppm; 5.32 A): 1 out of 3 assignments used, quality = 0.76: QG GLN 105 + H GLY 106 OK 76 76 100 100 4.0-4.7 4.7=100 HG2 GLN 101 - H GLY 106 far 0 100 0 - 7.7-9.3 HG2 GLU 114 - H GLY 106 far 0 95 0 - 9.5-11.8 Violated in 0 structures by 0.00 A. Peak 1228 from n15no.peaks (2.38, 6.70, 110.68 ppm; 3.72 A): 2 out of 4 assignments used, quality = 0.95: QG GLN 105 + HE22 GLN 105 OK 90 90 100 100 2.1-3.5 2.3=100 HG2 GLN 101 + HE22 GLN 105 OK 49 97 65 77 2.2-5.3 1.8/1229=58, 4106=22, 6.9/497=14, 3596/7.2=12 HB2 PRO 98 - HE22 GLN 105 far 0 92 0 - 8.3-10.5 HG2 GLU 114 - HE22 GLN 105 far 0 99 0 - 9.2-11.9 Violated in 0 structures by 0.00 A. Peak 1229 from n15no.peaks (2.06, 6.70, 110.68 ppm; 4.30 A): 1 out of 4 assignments used, quality = 0.72: HG3 GLN 101 + HE22 GLN 105 OK 72 97 98 76 1.9-4.3 4100=43, 1.8/1228=32, 4094/497=28, 4093/7.2=15 HB2 GLN 101 - HE22 GLN 105 far 2 99 3 - 4.3-6.6 QB GLU 99 - HE22 GLN 105 far 0 87 0 - 9.5-11.1 HB3 PRO 97 - HE22 GLN 105 far 0 60 0 - 9.8-11.6 Violated in 1 structures by 0.02 A. Peak 1230 from n15no.peaks (0.92, 6.70, 110.68 ppm; 4.70 A): 1 out of 6 assignments used, quality = 0.86: QD1 LEU 93 + HE22 GLN 105 OK 86 89 98 100 1.9-4.6 1224/1.7=74, 3273/2.3=72, 2.1/1231=68, ~1342=51...(9) HB3 LEU 96 - HE22 GLN 105 far 0 100 0 - 5.1-7.7 QD1 LEU 118 - HE22 GLN 105 far 0 93 0 - 5.5-7.9 QG1 VAL 88 - HE22 GLN 105 far 0 97 0 - 8.1-11.9 QD2 LEU 118 - HE22 GLN 105 far 0 100 0 - 8.1-10.3 QG2 ILE 100 - HE22 GLN 105 far 0 87 0 - 8.2-9.7 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 1.9-4.5 2.1/1230=83, 1342/1.7=72, ~3273=61, ~1224=60...(13) QD1 LEU 89 - HE22 GLN 105 far 0 93 0 - 9.5-12.6 Violated in 0 structures by 0.00 A. Peak 1232 from n15no.peaks (2.43, 7.46, 118.05 ppm; 3.99 A increased from 3.55 A): 1 out of 1 assignment used, quality = 0.99: QG GLN 107 + H GLN 107 OK 99 99 100 100 1.9-4.0 2.1/1233=88, 4.4=77, 4.5/491=46, 3588/528=30...(12) Violated in 1 structures by 0.00 A. Peak 1233 from n15no.peaks (2.32, 7.46, 118.05 ppm; 3.20 A): 1 out of 2 assignments used, quality = 0.72: QB GLN 107 + H GLN 107 OK 72 73 100 99 2.1-2.9 3.3=94, 2.1/1232=45, 4.0/491=33, 6.3/490=13...(9) HB2 PRO 126 - H GLN 107 far 0 97 0 - 8.8-22.7 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 6 assignments used, quality = 0.00: HB VAL 104 + H GLN 107 far 0 97 0 - 4.8-6.2 HB2 PRO 109 + H GLN 107 far 0 92 0 - 5.2-6.2 HB2 ARG 103 + H GLN 107 far 0 83 0 - 5.8-7.6 HG LEU 93 + H GLN 107 far 0 81 0 - 6.0-10.6 HB3 GLN 101 + H GLN 107 far 0 71 0 - 9.0-10.2 HB3 PRO 126 + H GLN 107 far 0 99 0 - 9.6-21.4 Violated in 20 structures by 1.46 A. Peak 1235 from n15no.peaks (0.90, 7.46, 118.05 ppm; 4.45 A increased from 3.96 A): 1 out of 6 assignments used, quality = 0.65: QQG VAL 104 + H GLN 107 OK 65 68 98 99 3.7-4.5 2.3/528=77, 3.5/509=48, 5.6/490=38, 3600/6.2=34...(11) QD1 LEU 122 - H GLN 107 far 8 60 13 - 4.0-7.5 QD2 LEU 118 - H GLN 107 far 0 89 0 - 4.8-6.3 QG2 ILE 100 - H GLN 107 far 0 100 0 - 8.6-10.3 HB3 LEU 96 - H GLN 107 far 0 78 0 - 9.4-11.0 QD1 ILE 100 - H GLN 107 far 0 87 0 - 9.8-10.9 Violated in 2 structures by 0.01 A. Peak 1236 from n15no.peaks (2.43, 7.49, 112.33 ppm; 3.83 A): 1 out of 1 assignment used, quality = 0.99: QG GLN 107 + HE21 GLN 107 OK 99 99 100 100 2.1-3.4 2.3=100 Violated in 0 structures by 0.00 A. Peak 1237 from n15no.peaks (2.33, 7.49, 112.33 ppm; 3.67 A): 0 out of 3 assignments used, quality = 0.00: HB2 PRO 126 + HE21 GLN 107 far 0 87 0 - 7.7-21.0 QG GLU 125 + HE21 GLN 107 far 0 68 0 - 9.1-15.0 QG GLU 99 + HE21 GLN 107 far 0 99 0 - 9.8-11.6 Violated in 20 structures by 5.64 A. Peak 1238 from n15no.peaks (1.98, 7.49, 112.33 ppm; 4.21 A): 1 out of 7 assignments used, quality = 0.42: HB VAL 104 + HE21 GLN 107 OK 42 97 45 97 3.7-6.5 3.0/489=59, ~488=39, ~3571=32, ~3588=31...(11) HB2 ARG 103 - HE21 GLN 107 far 8 83 10 - 3.3-6.2 HB2 PRO 109 - HE21 GLN 107 far 0 92 0 - 4.5-7.6 HG LEU 93 - HE21 GLN 107 far 0 81 0 - 7.9-11.5 HB3 PRO 126 - HE21 GLN 107 far 0 99 0 - 8.0-20.1 QB ARG 123 - HE21 GLN 107 far 0 100 0 - 8.8-11.6 HB3 GLN 101 - HE21 GLN 107 far 0 71 0 - 8.9-10.9 Violated in 10 structures by 0.55 A. Peak 1239 from n15no.peaks (1.46, 7.49, 112.33 ppm; 4.93 A): 1 out of 3 assignments used, quality = 0.97: HB3 LEU 118 + HE21 GLN 107 OK 97 97 100 100 1.9-4.3 3.1/3915=68, ~1244=56, 3586/489=53, ~3936=52...(11) QB ALA 102 - HE21 GLN 107 far 0 97 0 - 6.6-8.5 QB ALA 55 - HE21 GLN 407 far 0 76 0 - 9.4-12.5 Violated in 0 structures by 0.00 A. Peak 1240 from n15no.peaks (0.90, 7.49, 112.33 ppm; 4.48 A increased from 3.77 A): 2 out of 6 assignments used, quality = 0.93: QD2 LEU 118 + HE21 GLN 107 OK 82 89 93 100 3.0-4.6 3934/2.3=76, 3915=76, 3914/1.7=60, ~1244=59...(13) QQG VAL 104 + HE21 GLN 107 OK 60 68 88 100 3.1-4.9 1.9/1238=82, 2.3/489=74, ~488=52, ~3571=42...(15) QD1 LEU 122 - HE21 GLN 107 lone 4 60 68 11 2.2-5.8 452/489=5, 3559/507=5 QG2 ILE 100 - HE21 GLN 107 far 0 100 0 - 6.8-8.9 QD1 ILE 100 - HE21 GLN 107 far 0 87 0 - 8.1-9.8 HB3 LEU 96 - HE21 GLN 107 far 0 78 0 - 8.8-11.2 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 - 6.3-19.7 QG GLU 125 + HE22 GLN 107 far 0 68 0 - 8.3-14.3 QG GLU 99 + HE22 GLN 107 far 0 99 0 - 9.1-11.2 Violated in 20 structures by 4.57 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 2.2-3.4 2.3=100 Violated in 0 structures by 0.00 A. Peak 1243 from n15no.peaks (1.98, 6.90, 112.33 ppm; 5.41 A increased from 4.55 A): 2 out of 7 assignments used, quality = 0.88: HB VAL 104 + HE22 GLN 107 OK 71 97 73 100 4.0-5.7 1238/1.7=99, 3.0/488=85, ~489=64, 4.4/512=54...(11) HB2 ARG 103 + HE22 GLN 107 OK 58 83 90 77 2.6-6.0 6.2/488=46, 7.6/512=29, ~507=23, 5.2/3579=21 HB2 PRO 109 - HE22 GLN 107 far 0 92 0 - 5.8-8.0 HB3 PRO 126 - HE22 GLN 107 far 0 99 0 - 6.8-19.2 QB ARG 123 - HE22 GLN 107 far 0 100 0 - 8.2-11.0 HG LEU 93 - HE22 GLN 107 far 0 81 0 - 9.0-12.1 HB3 GLN 101 - HE22 GLN 107 far 0 71 0 - 9.1-10.2 Violated in 1 structures by 0.00 A. Peak 1244 from n15no.peaks (0.90, 6.90, 112.33 ppm; 4.09 A increased from 3.85 A): 1 out of 5 assignments used, quality = 0.59: QD1 LEU 118 + HE22 GLN 107 OK 59 63 95 99 2.3-4.1 2.1/3914=53, 3936/2.3=48, ~3934=47, ~3915=42...(13) QD2 LEU 118 - HE22 GLN 107 far 14 97 15 - 3.2-4.9 QG2 ILE 100 - HE22 GLN 107 far 0 100 0 - 6.2-8.5 QD1 ILE 100 - HE22 GLN 107 far 0 73 0 - 8.0-9.8 HB3 LEU 96 - HE22 GLN 107 far 0 90 0 - 8.9-10.7 Violated in 0 structures by 0.00 A. Peak 1245 from n15no.peaks (2.42, 8.02, 116.42 ppm; 4.85 A): 2 out of 2 assignments used, quality = 0.96: QG GLN 107 + H ARG 108 OK 95 95 100 100 3.0-4.8 4.5=100 QG GLN 105 + H ARG 108 OK 30 71 53 80 4.0-5.9 3.3/500=72, 7.2/491=30 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; 5.19 A increased from 4.89 A): 1 out of 4 assignments used, quality = 0.78: HG2 PRO 109 + H ARG 108 OK 78 83 95 99 3.9-5.2 2.3/501=96, 6.7=46, 1254/7.8=25, 3931/1251=20 QB GLU 114 - H ARG 108 far 0 96 0 - 5.5-8.8 HB2 LEU 118 - H ARG 108 far 0 100 0 - 6.5-8.1 QG GLU 90 - H ARG 108 far 0 93 0 - 10.0-12.7 Violated in 1 structures by 0.00 A. Peak 1248 from n15no.peaks (1.92, 8.02, 116.42 ppm; 4.04 A): 0 out of 4 assignments used, quality = 0.00: HG LEU 118 + H ARG 108 far 0 93 0 - 6.2-8.4 HB2 LEU 93 + H ARG 108 far 0 97 0 - 7.3-10.9 HB3 ARG 103 + H ARG 108 far 0 100 0 - 7.4-8.8 HG LEU 122 + H ARG 108 far 0 93 0 - 8.8-12.8 Violated in 20 structures by 2.60 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 2.9-3.9 3.9=100 HG3 PRO 109 - H ARG 108 far 0 63 0 - 4.4-5.6 Violated in 0 structures by 0.00 A. Peak 1250 from n15no.peaks (1.58, 8.02, 116.42 ppm; 3.79 A): 0 out of 1 assignment used, quality = 0.00: HB3 LEU 122 + H ARG 108 far 0 90 0 - 9.9-13.3 Violated in 20 structures by 7.88 A. Peak 1251 from n15no.peaks (0.91, 8.02, 116.42 ppm; 4.84 A): 1 out of 3 assignments used, quality = 0.74: QD1 LEU 118 + H ARG 108 OK 74 81 93 99 3.3-5.0 3675/3706=62, 3935/4.0=61, 3936/4.5=51, 3924/5.9=34...(13) QD2 LEU 118 - H ARG 108 far 2 100 3 - 4.8-6.9 QD1 LEU 93 - H ARG 108 far 2 73 3 - 4.3-6.9 Violated in 1 structures by 0.01 A. Peak 1252 from n15no.peaks (2.38, 8.92, 107.40 ppm; 5.04 A): 1 out of 3 assignments used, quality = 0.94: HG2 GLU 114 + H GLY 110 OK 94 95 100 99 3.5-4.9 3871=72, 1.8/1253=71, 3868/537=67, 3867/3.6=63...(7) QG GLN 105 - H GLY 110 far 11 76 15 - 4.3-7.6 HG2 GLN 101 - H GLY 110 far 0 100 0 - 6.8-10.8 Violated in 0 structures by 0.00 A. Peak 1253 from n15no.peaks (2.24, 8.92, 107.40 ppm; 5.44 A increased from 4.58 A): 1 out of 5 assignments used, quality = 0.59: HG3 GLU 114 + H GLY 110 OK 59 60 100 98 4.3-5.2 1.8/1252=90, 3863/537=49, 3862/3.6=44, 3866=23...(6) HB2 LEU 89 - H GLY 110 far 0 71 0 - 6.2-11.0 HG3 GLU 113 - H GLY 110 far 0 89 0 - 9.0-11.5 HB VAL 119 - H GLY 110 far 0 60 0 - 9.1-12.2 HG3 GLU 85 - H GLY 110 far 0 87 0 - 9.6-13.9 Violated in 0 structures by 0.00 A. Peak 1254 from n15no.peaks (2.11, 8.92, 107.40 ppm; 3.76 A): 1 out of 9 assignments used, quality = 0.82: HG2 PRO 109 + H GLY 110 OK 82 99 100 83 1.7-3.5 1.8/1256=47, 5.0=41, 3712/2.9=18, 7.5/537=13...(7) QB GLU 114 - H GLY 110 far 0 100 0 - 4.2-5.9 QG GLU 90 - H GLY 110 far 0 63 0 - 5.7-8.8 QB GLN 105 - H GLY 110 far 0 89 0 - 5.8-8.3 HB2 LEU 118 - H GLY 110 far 0 98 0 - 6.6-8.9 QB GLN 59 - H GLY 410 far 0 100 0 - 6.8-11.1 QB GLU 85 - H GLY 110 far 0 97 0 - 8.3-12.2 HB2 PRO 112 - H GLY 110 far 0 93 0 - 8.9-9.5 HB2 GLU 60 - H GLY 410 far 0 93 0 - 10.0-13.1 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 6 assignments used, quality = 0.65: HB3 PRO 109 + H GLY 110 OK 65 65 100 100 2.3-2.9 4.0=100 HB2 LEU 93 - H GLY 110 far 11 89 13 - 4.0-6.5 HG LEU 118 - H GLY 110 far 0 81 0 - 6.2-7.4 HB3 PRO 112 - H GLY 110 far 0 100 0 - 8.0-8.8 HB3 GLU 113 - H GLY 110 far 0 100 0 - 8.5-11.0 QB ALA 61 - H GLY 110 far 0 83 0 - 8.7-12.3 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 5 assignments used, quality = 0.81: HG3 PRO 109 + H GLY 110 OK 81 81 100 100 1.7-3.5 1.8/1254=97, 5.0=86, 1262/537=67, 3266/1258=48...(8) HB2 ARG 108 - H GLY 110 far 2 99 3 - 4.8-6.8 HG3 ARG 103 - H GLY 110 far 0 68 0 - 9.5-14.5 QB ARG 48 - H GLY 110 far 0 95 0 - 9.8-12.3 HB2 LEU 62 - H GLY 110 far 0 89 0 - 9.9-14.1 Violated in 0 structures by 0.00 A. Peak 1257 from n15no.peaks (0.91, 8.92, 107.40 ppm; 5.33 A): 2 out of 5 assignments used, quality = 0.94: QD1 LEU 118 + H GLY 110 OK 77 81 95 100 4.2-5.2 3689/4.0=90, 3685/4.0=79, 3924/3.6=65, 3675/5.6=58...(10) QD1 LEU 93 + H GLY 110 OK 72 73 100 99 1.9-4.8 2.1/1258=87, ~3715=43, 3275/5.6=39, 1265/537=38...(6) QD2 LEU 118 - H GLY 110 far 0 100 0 - 5.9-7.3 QG1 VAL 88 - H GLY 110 far 0 100 0 - 8.2-9.7 HB3 LEU 96 - H GLY 110 far 0 98 0 - 8.9-12.6 Violated in 0 structures by 0.00 A. Peak 1258 from n15no.peaks (0.81, 8.92, 107.40 ppm; 4.84 A): 1 out of 2 assignments used, quality = 0.95: QD2 LEU 93 + H GLY 110 OK 95 97 100 98 1.7-4.1 1264/537=59, 3266/5.0=53, 3715/2.9=52, 3276/5.6=43...(9) QD1 LEU 89 - H GLY 110 far 5 99 5 - 4.6-7.6 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 4 assignments used, quality = 0.99: HG2 GLU 114 + H SER 111 OK 99 100 100 99 2.1-3.4 3868=76, 1.8/3863=69, 3870/542=41, 3869/563=40...(8) QG GLN 105 - H SER 111 far 0 98 0 - 5.9-9.3 HG2 GLN 101 - H SER 111 far 0 89 0 - 7.8-10.8 HG2 GLU 60 - H SER 411 far 0 92 0 - 8.6-11.8 Violated in 0 structures by 0.00 A. Peak 1260 from n15no.peaks (2.11, 7.45, 111.47 ppm; 3.10 A): 0 out of 11 assignments used, quality = 0.00: HG2 PRO 109 + H SER 111 poor 20 99 20 - 2.9-4.5 QB GLU 114 + H SER 111 far 0 100 0 - 3.3-4.6 QB GLN 59 + H SER 411 far 0 100 0 - 4.9-9.8 QG GLU 90 + H SER 111 far 0 63 0 - 5.3-7.8 QB GLU 85 + H SER 111 far 0 97 0 - 6.9-10.5 HB2 PRO 112 + H SER 111 far 0 93 0 - 6.9-7.2 HB2 LEU 118 + H SER 111 far 0 98 0 - 7.2-9.1 QB GLN 105 + H SER 111 far 0 89 0 - 7.6-10.0 HB2 GLU 60 + H SER 411 far 0 93 0 - 7.9-11.3 QB GLU 67 + H SER 411 far 0 97 0 - 8.6-12.4 QB GLN 59 + H SER 111 far 0 100 0 - 9.3-15.7 Violated in 19 structures by 0.34 A. Peak 1261 from n15no.peaks (1.89, 7.45, 111.47 ppm; 3.86 A): 1 out of 5 assignments used, quality = 1.00: HB3 PRO 109 + H SER 111 OK 100 100 100 100 2.2-2.4 2.3/553=56, 2.3/1262=53, 4.0/537=53, 3700=47...(12) HB3 PRO 112 - H SER 111 far 0 78 0 - 6.1-6.7 HG LEU 96 - H SER 111 far 0 96 0 - 7.6-11.0 QB ALA 61 - H SER 111 far 0 99 0 - 7.9-11.5 QB ARG 66 - H SER 411 far 0 71 0 - 9.2-12.6 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 6 assignments used, quality = 0.78: HG3 PRO 109 + H SER 111 OK 78 81 98 100 2.5-4.4 2.3/1261=84, 2.3/3702=62, 3.8/553=56, 1256/537=55...(12) HB2 ARG 108 - H SER 111 far 0 99 0 - 7.1-8.9 HB2 LEU 62 - H SER 111 far 0 89 0 - 8.5-12.2 QB ARG 48 - H SER 111 far 0 95 0 - 9.4-12.4 HB2 LEU 86 - H SER 111 far 0 100 0 - 9.8-12.4 HB2 LEU 62 - H SER 411 far 0 89 0 - 10.0-15.0 Violated in 3 structures by 0.02 A. Peak 1263 from n15no.peaks (1.42, 7.45, 111.47 ppm; 4.47 A): 1 out of 2 assignments used, quality = 0.85: QB ALA 115 + H SER 111 OK 85 90 95 99 2.2-4.6 1284/542=61, 3686/1261=58, 1682/1262=40, 5.7/563=32...(18) HG LEU 62 - H SER 111 far 0 63 0 - 7.8-11.7 Violated in 1 structures by 0.00 A. Peak 1264 from n15no.peaks (0.79, 7.45, 111.47 ppm; 4.43 A increased from 3.73 A): 1 out of 2 assignments used, quality = 0.89: QD2 LEU 93 + H SER 111 OK 89 100 93 97 1.8-4.6 3266/1262=46, 1258/537=45, 3715/3.5=40, 3293/566=35...(11) QD1 LEU 89 - H SER 111 far 14 81 18 - 3.8-5.9 Violated in 3 structures by 0.02 A. Peak 1265 from n15no.peaks (0.92, 7.45, 111.47 ppm; 5.19 A increased from 4.62 A): 2 out of 5 assignments used, quality = 0.86: QD1 LEU 93 + H SER 111 OK 71 89 83 97 3.0-5.7 2.1/1264=91, 1257/537=30, 3275/8.4=20, 3681/1262=18 QD1 LEU 118 + H SER 111 OK 53 93 58 100 4.7-5.7 3685/1261=73, 3689/3702=69, 3924/553=57, 1286/542=57...(10) QD2 LEU 118 - H SER 111 far 0 100 0 - 6.1-7.0 QG1 VAL 88 - H SER 111 far 0 97 0 - 6.8-8.1 HB3 LEU 96 - H SER 111 far 0 100 0 - 9.2-12.6 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 5 assignments used, quality = 0.83: HG2 GLU 113 + H GLU 113 OK 83 92 90 100 1.5-4.2 1.8/1267=73, 3.0/1268=69, 3818=68, 3.0/3827=58...(16) HG2 GLN 59 - H GLU 413 far 8 78 10 - 3.2-9.4 HG3 GLN 64 - H GLU 413 far 0 100 0 - 4.1-7.4 QB GLU 90 - H GLU 113 far 0 98 0 - 7.7-9.6 HG2 GLN 59 - H GLU 113 far 0 78 0 - 9.4-13.8 Violated in 2 structures by 0.04 A. Peak 1267 from n15no.peaks (2.23, 8.93, 117.42 ppm; 3.86 A increased from 3.63 A): 1 out of 2 assignments used, quality = 0.85: HG3 GLU 113 + H GLU 113 OK 85 100 85 100 1.4-4.5 3820=80, 1.8/1266=76, 3.0/1268=70, 1431/2.9=67...(15) HG3 GLU 67 - H GLU 413 far 0 65 0 - 8.7-11.3 Violated in 3 structures by 0.05 A. Peak 1268 from n15no.peaks (2.04, 8.93, 117.42 ppm; 3.18 A): 1 out of 2 assignments used, quality = 0.64: HB2 GLU 113 + H GLU 113 OK 64 65 100 98 2.1-3.1 1.8/3827=53, 4.0=49, 3.0/1266=40, 3.0/1267=39...(17) HG LEU 68 - H GLU 413 far 0 100 0 - 8.2-12.2 Violated in 0 structures by 0.00 A. Peak 1269 from n15no.peaks (1.91, 8.93, 117.42 ppm; 3.70 A increased from 3.12 A): 2 out of 7 assignments used, quality = 0.96: HB3 GLU 113 + H GLU 113 OK 93 96 98 100 2.8-3.6 3827=91, 1.8/1268=87, 3.0/1266=55, 3.0/1267=54...(19) HB3 PRO 112 + H GLU 113 OK 35 100 35 100 3.6-4.2 3.7=100 HB3 PRO 109 - H GLU 113 far 0 83 0 - 5.2-6.8 HG LEU 118 - H GLU 113 far 0 63 0 - 6.8-8.4 QB ALA 61 - H GLU 413 far 0 95 0 - 7.0-8.2 HB2 LEU 93 - H GLU 113 far 0 73 0 - 7.2-8.6 QB ALA 61 - H GLU 113 far 0 95 0 - 7.7-10.0 Violated in 0 structures by 0.00 A. Peak 1270 from n15no.peaks (1.39, 8.93, 117.42 ppm; 4.76 A): 1 out of 4 assignments used, quality = 0.97: QB ALA 115 + H GLU 113 OK 97 97 100 100 3.6-4.7 2.9/564=77, 3742/3.5=76, 982/544=54, 1692=48...(16) HG LEU 62 - H GLU 113 far 2 100 3 - 4.7-8.7 HG LEU 62 - H GLU 413 far 0 100 0 - 6.6-10.7 HB3 LEU 93 - H GLU 113 far 0 71 0 - 8.7-9.8 Violated in 2 structures by 0.01 A. Peak 1271 from n15no.peaks (1.26, 8.93, 117.42 ppm; 5.32 A increased from 4.72 A): 1 out of 4 assignments used, quality = 0.94: QB ALA 116 + H GLU 113 OK 94 97 98 100 4.4-5.2 1663=96, 3842/2.9=91, 2.9/544=72, 1285/564=67...(11) QG2 THR 56 - H GLU 413 far 5 71 8 - 4.7-7.1 HG3 GLN 91 - H GLU 113 far 0 81 0 - 7.5-9.7 HG3 GLN 91 - H GLU 413 far 0 81 0 - 9.6-11.9 Violated in 0 structures by 0.00 A. Peak 1272 from n15no.peaks (0.88, 8.93, 117.42 ppm; 5.01 A): 0 out of 3 assignments used, quality = 0.00: QQG VAL 104 + H GLU 113 far 0 100 0 - 6.6-8.1 QD2 LEU 86 + H GLU 113 far 0 95 0 - 9.8-11.4 QD1 LEU 122 + H GLU 113 far 0 99 0 - 9.9-13.0 Violated in 20 structures by 2.24 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 413 far 0 93 0 - 5.6-8.0 QD1 LEU 65 + H GLU 113 far 0 93 0 - 6.5-9.2 QD1 LEU 87 + H GLU 113 far 0 63 0 - 9.5-11.3 Violated in 20 structures by 1.32 A. Peak 1274 from n15no.peaks (0.49, 8.93, 117.42 ppm; 5.50 A increased from 4.66 A): 1 out of 2 assignments used, quality = 0.70: QD1 LEU 62 + H GLU 113 OK 70 100 70 100 4.0-5.9 2307=87, 3791/3.7=81, 3792/3.7=78, 3745/3.5=70...(8) QD1 LEU 62 - H GLU 413 far 0 100 0 - 6.3-8.4 Violated in 7 structures by 0.08 A. Peak 1275 from n15no.peaks (0.29, 8.93, 117.42 ppm; 4.84 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 62 + H GLU 113 far 15 98 15 - 3.8-6.5 QD2 LEU 62 + H GLU 413 far 0 98 0 - 6.6-7.9 Violated in 17 structures by 0.62 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 = 0.66: HG2 GLU 114 + H GLU 114 OK 66 78 85 100 2.8-4.0 2.5/1277=73, 3869=68, 1.8/3864=68, 1281/534=43...(12) HG2 GLU 60 - H GLU 414 far 0 99 0 - 4.7-7.3 QG GLN 107 - H GLU 114 far 0 68 0 - 7.8-10.5 QG GLN 105 - H GLU 114 far 0 96 0 - 9.4-12.5 Violated in 5 structures by 0.08 A. Peak 1277 from n15no.peaks (2.10, 7.83, 120.84 ppm; 3.10 A increased from 2.91 A): 1 out of 10 assignments used, quality = 0.89: QB GLU 114 + H GLU 114 OK 89 90 100 98 2.1-3.0 3.4=76, 2.5/1276=45, 2.5/3864=42, 3859/534=37...(12) QB GLN 59 - H GLU 414 far 0 96 0 - 3.3-8.7 HB2 GLU 60 - H GLU 414 far 0 63 0 - 4.6-7.6 HB2 PRO 112 - H GLU 114 far 0 100 0 - 4.7-5.9 HG2 PRO 109 - H GLU 114 far 0 99 0 - 5.8-7.1 HB2 LEU 118 - H GLU 114 far 0 76 0 - 7.6-8.6 QB GLU 85 - H GLU 114 far 0 71 0 - 7.9-10.4 QB GLU 67 - H GLU 414 far 0 73 0 - 8.1-11.1 QB GLN 59 - H GLU 114 far 0 96 0 - 8.7-14.4 HB3 PRO 58 - H GLU 414 far 0 76 0 - 9.1-12.3 Violated in 0 structures by 0.00 A. Peak 1278 from n15no.peaks (0.90, 7.83, 120.84 ppm; 4.61 A): 0 out of 4 assignments used, quality = 0.00: QD2 LEU 118 + H GLU 114 far 0 89 0 - 5.2-6.0 QQG VAL 104 + H GLU 114 far 0 68 0 - 5.6-7.2 QG1 VAL 88 + H GLU 114 far 0 98 0 - 6.4-7.9 QD1 LEU 122 + H GLU 114 far 0 60 0 - 9.1-12.0 Violated in 20 structures by 0.54 A. Peak 1279 from n15no.peaks (0.76, 7.83, 120.84 ppm; 5.50 A increased from 4.61 A): 1 out of 3 assignments used, quality = 0.51: QD2 LEU 89 + H GLU 114 OK 51 76 75 90 3.3-5.9 3793/3807=59, 3199/563=42, 3776/7.3=38, 3795/6.8=29 QD1 LEU 65 - H GLU 414 far 0 99 0 - 7.8-10.4 QD1 LEU 65 - H GLU 114 far 0 99 0 - 8.5-11.5 Violated in 3 structures by 0.04 A. Peak 1280 from n15no.peaks (1.91, 7.83, 120.84 ppm; 4.01 A increased from 3.38 A): 1 out of 7 assignments used, quality = 0.95: HB3 GLU 113 + H GLU 114 OK 95 100 95 100 2.2-4.1 4.2=85, 1.8/3828=78, 3827/536=57, 3.0/3817=42...(13) HB3 PRO 109 - H GLU 114 far 7 65 10 - 4.0-5.0 HB3 PRO 112 - H GLU 114 far 0 100 0 - 5.4-6.6 HG LEU 118 - H GLU 114 far 0 81 0 - 5.7-6.3 HB2 LEU 93 - H GLU 114 far 0 89 0 - 6.9-9.4 QB ALA 61 - H GLU 414 far 0 83 0 - 8.0-9.3 QB ALA 61 - H GLU 114 far 0 83 0 - 9.4-11.3 Violated in 3 structures by 0.02 A. Peak 1281 from n15no.peaks (2.40, 7.95, 121.30 ppm; 4.35 A increased from 4.10 A): 1 out of 5 assignments used, quality = 0.92: HG2 GLU 114 + H ALA 115 OK 92 92 100 100 2.8-4.3 3870=92, 2.5/3859=83, 1.8/3865=79, 1276/534=74...(14) HG2 GLU 60 - H ALA 415 far 0 100 0 - 5.5-8.2 QG GLN 105 - H ALA 115 far 0 100 0 - 8.1-10.6 HB2 PRO 58 - H ALA 115 far 0 96 0 - 9.2-10.8 HB2 PRO 58 - H ALA 415 far 0 96 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 1282 from n15no.peaks (2.10, 7.95, 121.30 ppm; 3.53 A increased from 3.14 A): 1 out of 10 assignments used, quality = 0.95: QB GLU 114 + H ALA 115 OK 95 98 98 100 2.7-3.5 3859=92, 1277/534=62, 2.5/3870=47, 2.5/3865=46...(16) QB GLN 59 - H ALA 415 poor 20 100 35 56 2.9-7.4 976/630=23, ~839=16, 1620/5.8=15, 1685/2.9=12...(6) HG2 PRO 109 - H ALA 115 far 0 100 0 - 3.9-5.2 HB2 GLU 60 - H ALA 415 far 0 81 0 - 4.5-7.3 HB2 PRO 112 - H ALA 115 far 0 99 0 - 4.7-5.6 HB2 LEU 118 - H ALA 115 far 0 90 0 - 5.7-6.5 QB GLN 59 - H ALA 115 far 0 100 0 - 8.3-13.3 QB GLN 105 - H ALA 115 far 0 97 0 - 9.0-10.5 QB GLU 85 - H ALA 115 far 0 87 0 - 9.3-11.7 QB GLU 67 - H ALA 415 far 0 89 0 - 9.6-12.6 Violated in 4 structures by 0.01 A. Peak 1283 from n15no.peaks (1.90, 7.95, 121.30 ppm; 3.92 A increased from 3.48 A): 1 out of 6 assignments used, quality = 0.90: HB3 PRO 109 + H ALA 115 OK 90 95 95 100 2.9-4.0 3701=62, 1683/2.9=61, 1.8/3704=54, 3685/1286=37...(17) HB3 GLU 113 - H ALA 115 far 0 85 0 - 4.7-5.9 HB3 PRO 112 - H ALA 115 far 0 98 0 - 5.1-6.1 HG LEU 96 - H ALA 115 far 0 71 0 - 6.1-8.6 QB ALA 61 - H ALA 115 far 0 99 0 - 7.9-9.6 QB ALA 61 - H ALA 415 far 0 99 0 - 8.1-9.5 Violated in 2 structures by 0.01 A. Peak 1284 from n15no.peaks (1.42, 7.95, 121.30 ppm; 2.83 A): 1 out of 4 assignments used, quality = 0.89: QB ALA 115 + H ALA 115 OK 89 90 100 99 2.1-2.2 2.9=90, 3.6/565=32, 1683/1283=21, 3742/3804=18...(16) HG LEU 62 - H ALA 115 far 0 63 0 - 6.8-10.2 QB ALA 55 - H ALA 415 far 0 96 0 - 8.3-10.7 HG LEU 62 - H ALA 415 far 0 63 0 - 9.0-12.6 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 3 assignments used, quality = 0.89: QB ALA 116 + H ALA 115 OK 89 89 100 100 4.0-4.4 2.9/565=86, 4.6/1284=63, 5.3=59, 3842/567=49...(17) QG2 THR 56 - H ALA 415 far 0 85 0 - 6.0-7.4 HG3 GLN 91 - H ALA 115 far 0 92 0 - 9.1-11.6 Violated in 0 structures by 0.00 A. Peak 1286 from n15no.peaks (0.91, 7.95, 121.30 ppm; 4.59 A increased from 4.08 A): 1 out of 6 assignments used, quality = 0.79: QD1 LEU 118 + H ALA 115 OK 79 81 98 100 3.5-4.6 3884/3.0=85, 2.1/3913=75, 3689/3704=61, 3685/1283=60...(18) QD2 LEU 118 - H ALA 115 far 15 100 15 - 4.6-5.2 QD1 LEU 93 - H ALA 115 far 0 73 0 - 6.0-7.4 QG1 VAL 88 - H ALA 115 far 0 100 0 - 6.3-7.6 HB3 LEU 96 - H ALA 115 far 0 98 0 - 8.3-9.7 QG2 ILE 100 - H ALA 115 far 0 97 0 - 9.2-10.5 Violated in 3 structures by 0.01 A. Peak 1287 from n15no.peaks (0.76, 7.95, 121.30 ppm; 3.70 A): 0 out of 3 assignments used, quality = 0.00: QD2 LEU 89 + H ALA 115 far 0 76 0 - 4.7-6.0 QD1 LEU 65 + H ALA 115 far 0 99 0 - 8.1-10.6 QD1 LEU 65 + H ALA 415 far 0 99 0 - 8.5-10.7 Violated in 20 structures by 1.65 A. Peak 1288 from n15no.peaks (0.49, 7.95, 121.30 ppm; 4.79 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 62 + H ALA 115 far 0 100 0 - 5.9-7.1 QD1 LEU 62 + H ALA 415 far 0 100 0 - 7.8-9.4 Violated in 20 structures by 1.56 A. Peak 1289 from n15no.peaks (2.78, 7.76, 120.22 ppm; 4.69 A): 0 out of 3 assignments used, quality = 0.00: HB2 ASP 120 + H ALA 117 far 0 73 0 - 5.0-6.2 QB TYR 52 + H ALA 417 far 0 100 0 - 6.8-8.0 QB TYR 52 + H ALA 117 far 0 100 0 - 8.3-10.8 Violated in 20 structures by 0.75 A. Peak 1290 from n15no.peaks (2.40, 7.76, 120.22 ppm; 5.50 A increased from 4.89 A): 1 out of 5 assignments used, quality = 0.60: HG2 GLU 60 + H ALA 417 OK 60 99 78 78 4.5-5.9 3.0/1292=65, 1622/1659=29, 7.0/1292=11 HG2 GLU 114 - H ALA 117 far 0 99 0 - 6.2-7.7 HB2 PRO 58 - H ALA 417 far 0 100 0 - 7.9-8.7 HB2 PRO 58 - H ALA 117 far 0 100 0 - 8.2-9.4 HG2 GLN 101 - H ALA 117 far 0 73 0 - 8.9-10.9 Violated in 6 structures by 0.08 A. Peak 1291 from n15no.peaks (2.24, 7.76, 120.22 ppm; 4.41 A): 0 out of 6 assignments used, quality = 0.00: HB VAL 119 + H ALA 117 far 0 60 0 - 4.5-7.2 HG3 GLU 113 + H ALA 117 far 0 89 0 - 4.6-7.7 HG3 GLU 114 + H ALA 117 far 0 60 0 - 5.2-6.5 HG2 PRO 58 + H ALA 417 far 0 83 0 - 6.1-7.7 QG GLU 54 + H ALA 417 far 0 76 0 - 8.3-10.6 HG2 PRO 58 + H ALA 117 far 0 83 0 - 9.5-10.8 Violated in 19 structures by 0.61 A. Peak 1292 from n15no.peaks (2.12, 7.76, 120.22 ppm; 4.32 A increased from 4.06 A): 2 out of 9 assignments used, quality = 0.70: HB2 GLU 60 + H ALA 417 OK 61 100 90 68 3.2-4.6 3.0/1290=42, 8137/1659=42, 6.0/2213=4 QB GLN 59 + H ALA 417 OK 22 90 35 69 3.5-7.5 8137/1659=32, 7.0/1290=19, 2211/631=18, 7.1/575=11...(8) QB GLU 114 - H ALA 117 far 0 96 0 - 4.8-5.7 HB2 LEU 118 - H ALA 117 far 0 100 0 - 5.2-5.7 HB2 PRO 112 - H ALA 117 far 0 63 0 - 6.3-8.3 HG2 PRO 109 - H ALA 117 far 0 83 0 - 6.5-8.4 QG GLU 53 - H ALA 417 far 0 65 0 - 6.6-8.1 QB GLN 59 - H ALA 117 far 0 90 0 - 7.9-12.7 HB3 GLN 64 - H ALA 417 far 0 92 0 - 9.6-12.0 Violated in 2 structures by 0.05 A. Peak 1293 from n15no.peaks (1.93, 7.76, 120.22 ppm; 4.28 A): 1 out of 7 assignments used, quality = 0.97: HG LEU 118 + H ALA 117 OK 97 99 100 98 3.6-4.1 3912/574=72, 2.1/1297=64, 888/6.4=27, 6.9/1296=24...(10) HB3 GLU 113 - H ALA 117 far 0 98 0 - 4.9-6.5 HB3 PRO 112 - H ALA 117 far 0 85 0 - 7.2-8.9 HG LEU 122 - H ALA 117 far 0 99 0 - 8.2-9.2 HB2 LEU 93 - H ALA 117 far 0 100 0 - 9.5-11.8 HB3 ARG 103 - H ALA 117 far 0 97 0 - 9.7-11.8 HB3 GLU 125 - H ALA 117 far 0 99 0 - 9.9-17.8 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 99 2.3-2.8 1659=90, 2.9/533=49, 2075/3.0=34, 4.5/1695=31...(13) Violated in 0 structures by 0.00 A. Peak 1295 from n15no.peaks (1.40, 7.76, 120.22 ppm; 4.65 A increased from 3.72 A): 1 out of 3 assignments used, quality = 0.97: QB ALA 115 + H ALA 117 OK 97 100 98 100 4.1-4.7 982/533=85, 4.6/1294=64, 4.9/577=48, 6.2=43...(12) HG LEU 62 - H ALA 117 far 0 99 0 - 8.2-11.2 HG LEU 62 - H ALA 417 far 0 99 0 - 9.6-12.6 Violated in 3 structures by 0.01 A. Peak 1296 from n15no.peaks (1.52, 7.76, 120.22 ppm; 2.67 A): 1 out of 3 assignments used, quality = 1.00: QB ALA 117 + H ALA 117 OK 100 100 100 100 2.0-2.2 1695=100, 1694/574=37, 4.5/1294=19, 2062/577=19...(10) QB ALA 63 - H ALA 417 far 0 71 0 - 5.6-7.0 HB2 LEU 96 - H ALA 117 far 0 83 0 - 7.7-9.9 Violated in 0 structures by 0.00 A. Peak 1297 from n15no.peaks (0.90, 7.76, 120.22 ppm; 4.67 A increased from 4.40 A): 1 out of 7 assignments used, quality = 0.94: QD2 LEU 118 + H ALA 117 OK 94 97 98 100 3.8-4.6 2.1/1293=83, 3916/574=81, 5.8/1695=47, 3882/577=39...(12) QD1 LEU 118 - H ALA 117 far 0 63 0 - 4.8-5.4 QD1 ILE 100 - H ALA 117 far 0 73 0 - 6.8-7.9 QG2 ILE 100 - H ALA 117 far 0 100 0 - 7.3-8.9 HB3 LEU 96 - H ALA 117 far 0 90 0 - 8.0-9.9 QG1 VAL 88 - H ALA 117 far 0 100 0 - 8.6-9.5 QD1 ILE 100 - H ALA 417 far 0 73 0 - 9.4-10.6 Violated in 0 structures by 0.00 A. Peak 1298 from n15no.peaks (1.12, 7.76, 120.22 ppm; 5.40 A increased from 4.55 A): 1 out of 1 assignment used, quality = 0.56: QG1 VAL 119 + H ALA 117 OK 56 65 88 98 3.2-6.0 3883/3.6=61, 8239/574=54, 6.2/1297=46, 7.4/1296=39...(9) Violated in 2 structures by 0.04 A. Peak 1299 from n15no.peaks (0.49, 7.76, 120.22 ppm; 5.09 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 62 + H ALA 117 far 0 100 0 - 6.7-7.7 QD1 LEU 62 + H ALA 417 far 0 100 0 - 8.0-10.0 Violated in 20 structures by 1.74 A. Peak 1300 from n15no.peaks (1.96, 7.80, 119.44 ppm; 2.92 A): 2 out of 16 assignments used, quality = 0.94: QB ARG 123 + H ARG 123 OK 92 96 100 97 2.0-2.5 3.4=63, 2.5/3565=33, 2.3/612=25, 2.5/3563=24...(14) HG LEU 122 + H ARG 123 OK 23 65 43 82 2.0-4.5 3.7/3985=29, 3.0/1884=24, 3.0/1881=23, 3988/593=20...(11) HG LEU 118 - H LEU 118 poor 19 24 100 80 1.6-1.9 888/3.0=21, ~887=19, 2.1/3916=19, ~530=18...(9) HB VAL 104 - H LEU 118 far 0 46 0 - 3.9-7.0 HB3 GLU 125 - H ARG 123 far 0 68 0 - 4.4-8.4 HB2 PRO 109 - H LEU 118 far 0 22 0 - 4.8-6.1 HB3 PRO 126 - H ARG 123 far 0 83 0 - 5.5-12.6 HG LEU 122 - H LEU 118 far 0 24 0 - 5.6-7.3 HB VAL 104 - H ARG 123 far 0 100 0 - 7.4-10.4 QB ARG 123 - H LEU 118 far 0 41 0 - 7.5-8.7 QB ARG 123 - H ARG 423 far 0 96 0 - 8.1-11.6 HG LEU 118 - H ARG 123 far 0 65 0 - 8.2-9.7 HB3 PRO 126 - H LEU 118 far 0 33 0 - 8.4-19.6 HB3 GLU 125 - H LEU 118 far 0 26 0 - 8.9-15.8 HB2 GLU 53 - H LEU 418 far 0 41 0 - 9.3-11.5 HB3 GLU 125 - H ARG 423 far 0 68 0 - 10.0-20.5 Violated in 0 structures by 0.00 A. Peak 1301 from n15no.peaks (1.82, 7.80, 119.44 ppm; 3.79 A increased from 3.19 A): 2 out of 11 assignments used, quality = 1.00: HG2 ARG 123 + H ARG 123 OK 100 100 100 100 2.6-3.7 3565=84, 2.5/1300=56, 1.8/3563=51, 2.5/612=48...(13) HB2 LEU 122 + H ARG 123 OK 60 73 83 99 2.4-4.0 3.0/3985=60, 4.6=57, 1.8/1881=51, 4.0/593=50...(18) HB3 ARG 124 - H ARG 123 far 2 71 3 - 3.8-6.6 HB ILE 100 - H ARG 123 far 0 98 0 - 4.4-6.0 HB2 LEU 122 - H LEU 118 far 0 28 0 - 5.8-8.5 HG2 ARG 103 - H ARG 123 far 0 98 0 - 6.0-8.6 HB ILE 100 - H LEU 118 far 0 43 0 - 6.2-7.5 HG2 ARG 103 - H LEU 118 far 0 43 0 - 6.3-10.8 HG2 ARG 123 - H LEU 118 far 0 46 0 - 8.0-10.3 HG2 ARG 123 - H ARG 423 far 0 100 0 - 9.1-13.5 HG3 PRO 112 - H LEU 118 far 0 46 0 - 9.6-11.8 Violated in 0 structures by 0.00 A. Peak 1302 from n15no.peaks (0.88, 7.80, 119.44 ppm; 3.65 A): 2 out of 13 assignments used, quality = 0.72: QG2 ILE 100 + H ARG 123 OK 53 76 90 78 2.7-3.8 4039/3.4=30, 1675/593=24, 4021/3.0=21, ~3484=17...(10) QD2 LEU 122 + H ARG 123 OK 41 98 43 98 2.3-5.0 564/3.6=51, 3991/593=44, 3.1/1884=40, 3.1/1881=38...(15) QQG VAL 104 - H LEU 118 poor 16 46 35 - 3.3-4.1 QD1 LEU 122 - H ARG 123 far 7 99 8 - 3.6-5.0 QD1 LEU 122 - H LEU 118 far 0 44 0 - 4.4-6.9 QD1 ILE 100 - H ARG 123 far 0 100 0 - 4.6-5.6 QQG VAL 104 - H ARG 123 far 0 100 0 - 5.2-6.8 QG2 ILE 100 - H LEU 118 far 0 29 0 - 6.0-7.9 QD2 LEU 122 - H LEU 118 far 0 43 0 - 6.2-8.0 QD1 ILE 100 - H LEU 118 far 0 46 0 - 6.3-7.4 QD1 ILE 100 - H ARG 423 far 0 100 0 - 7.9-10.2 QG2 ILE 100 - H ARG 423 far 0 76 0 - 8.6-11.6 QD2 LEU 122 - H ARG 423 far 0 98 0 - 9.5-17.4 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 11 assignments used, quality = 0.99: HB2 LEU 118 + H LEU 118 OK 99 100 100 99 2.7-3.1 4.0=62, 3.0/3912=48, 3.1/3916=48, 3.1/3921=46...(15) QB GLU 114 - H LEU 118 far 0 100 0 - 4.6-5.9 QB GLN 59 - H LEU 418 far 0 98 0 - 4.8-9.5 HG2 PRO 109 - H LEU 118 far 0 95 0 - 5.6-7.3 HB2 GLU 60 - H LEU 418 far 0 99 0 - 5.9-7.3 HB2 LEU 118 - H ARG 123 far 0 46 0 - 6.3-8.1 HG3 PRO 97 - H ARG 123 far 0 34 0 - 7.9-10.1 HB2 PRO 112 - H LEU 118 far 0 81 0 - 8.3-10.1 HG3 PRO 97 - H ARG 423 far 0 34 0 - 8.6-11.1 QB GLN 105 - H LEU 118 far 0 73 0 - 9.1-10.3 QB GLN 59 - H LEU 118 far 0 98 0 - 9.2-14.7 Violated in 0 structures by 0.00 A. Peak 1304 from n15no.peaks (1.52, 7.83, 119.62 ppm; 3.17 A): 1 out of 5 assignments used, quality = 0.99: QB ALA 117 + H LEU 118 OK 99 100 100 100 2.1-2.9 1694=97, 1695/574=59, 5.8/1303=16, 5.8/3916=15...(12) QB ALA 117 - H ARG 123 far 0 46 0 - 7.4-8.5 HB2 LEU 96 - H LEU 118 far 0 65 0 - 7.9-8.9 QG ARG 108 - H LEU 118 far 0 97 0 - 8.9-11.9 HB2 LEU 96 - H ARG 123 far 0 24 0 - 9.4-11.0 Violated in 0 structures by 0.00 A. Peak 1305 from n15no.peaks (0.91, 7.83, 119.62 ppm; 3.36 A): 3 out of 11 assignments used, quality = 1.00: QD2 LEU 118 + H LEU 118 OK 100 100 100 100 2.0-2.7 3916=85, 887/3.0=63, 2.1/3921=57, 2.1/3912=57...(13) QD1 LEU 118 + H LEU 118 OK 22 81 28 100 3.3-3.6 2.1/3916=61, 3921=61, 2.1/3912=57, 3.1/1303=49...(15) QG2 ILE 100 + H ARG 123 OK 20 42 75 64 2.7-3.8 1675/593=24, 4039/3.4=19, ~3484=14, 625/4044=10...(8) QG2 ILE 100 - H LEU 118 far 0 97 0 - 6.0-7.9 QD2 LEU 118 - H ARG 123 far 0 46 0 - 7.1-8.3 QD1 LEU 118 - H ARG 123 far 0 32 0 - 7.5-9.1 HB3 LEU 96 - H LEU 118 far 0 98 0 - 7.9-8.7 HB3 LEU 96 - H ARG 123 far 0 43 0 - 8.1-9.8 QD1 LEU 93 - H LEU 118 far 0 73 0 - 8.6-9.8 QG2 ILE 100 - H ARG 423 far 0 42 0 - 8.6-11.6 QG1 VAL 88 - H LEU 118 far 0 100 0 - 9.9-11.2 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 - 9.5-11.0 HB3 PHE 92 + H VAL 119 far 0 57 0 - 9.6-11.2 Violated in 20 structures by 3.81 A. Peak 1307 from n15no.peaks (2.77, 7.90, 119.43 ppm; 4.27 A): 0 out of 2 assignments used, quality = 0.00: QB TYR 52 + H VAL 119 far 0 97 0 - 7.7-9.2 QB TYR 52 + H VAL 419 far 0 97 0 - 7.9-9.2 Violated in 20 structures by 3.35 A. Peak 1308 from n15no.peaks (2.45, 7.90, 119.43 ppm; 4.29 A): 0 out of 4 assignments used, quality = 0.00: QG GLN 107 + H VAL 119 far 0 92 0 - 5.8-8.8 HG3 GLN 59 + H VAL 419 far 0 100 0 - 7.0-8.8 HG2 GLU 113 + H VAL 119 far 0 96 0 - 8.1-11.5 HG3 GLN 59 + H VAL 119 far 0 100 0 - 9.0-13.7 Violated in 20 structures by 2.46 A. Peak 1309 from n15no.peaks (2.25, 7.90, 119.43 ppm; 3.59 A increased from 3.19 A): 1 out of 7 assignments used, quality = 0.90: HB VAL 119 + H VAL 119 OK 90 90 100 100 2.1-3.5 3967=87, 2.1/1312=80, 2.1/3979=65, 4.3/599=41...(10) HG2 PRO 58 - H VAL 419 far 0 99 0 - 5.5-6.8 HG3 GLU 114 - H VAL 119 far 0 90 0 - 7.0-8.7 QG GLU 54 - H VAL 419 far 0 97 0 - 7.6-9.9 HG2 PRO 97 - H VAL 119 far 0 57 0 - 8.2-9.3 HG3 GLU 113 - H VAL 119 far 0 57 0 - 8.4-11.5 HG2 PRO 58 - H VAL 119 far 0 99 0 - 9.3-10.3 Violated in 0 structures by 0.00 A. Peak 1310 from n15no.peaks (2.15, 7.90, 119.43 ppm; 3.39 A): 1 out of 3 assignments used, quality = 0.64: HB2 LEU 118 + H VAL 119 OK 64 71 100 91 2.2-3.2 1.8/1311=45, 4.0/531=44, 4.6=41, 3931/5.0=13...(9) HB2 GLU 60 - H VAL 419 far 0 83 0 - 6.4-8.1 QG GLU 53 - H VAL 419 far 0 99 0 - 8.6-10.5 Violated in 0 structures by 0.00 A. Peak 1311 from n15no.peaks (1.49, 7.90, 119.43 ppm; 4.37 A increased from 3.50 A): 1 out of 1 assignment used, quality = 0.73: HB3 LEU 118 + H VAL 119 OK 73 73 100 100 3.5-4.3 1.8/1310=96, 4.6=87, 4.0/531=71, 6.6/1312=28...(8) 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 = 0.94: QG1 VAL 119 + H VAL 119 OK 94 99 95 100 1.5-3.1 3969=98, 2.1/1309=48, 2.1/3979=47, 3958/3.0=46...(12) Violated in 2 structures by 0.02 A. Peak 1313 from n15no.peaks (0.92, 7.90, 119.43 ppm; 3.28 A): 0 out of 5 assignments used, quality = 0.00: QD1 LEU 118 + H VAL 119 far 0 99 0 - 3.9-4.8 QD2 LEU 118 + H VAL 119 far 0 97 0 - 4.2-4.5 QG2 ILE 100 + H VAL 119 far 0 71 0 - 4.2-5.9 HB3 LEU 96 + H VAL 119 far 0 100 0 - 5.5-6.8 QD1 LEU 93 + H VAL 119 far 0 97 0 - 8.9-10.4 Violated in 20 structures by 0.42 A. Peak 1314 from n15no.peaks (0.55, 7.90, 119.43 ppm; 4.75 A): 1 out of 1 assignment used, quality = 0.91: QD1 LEU 96 + H VAL 119 OK 91 93 98 100 2.9-3.9 3319/1312=82, 1754/3979=73, 2.1/1315=69, 3947/3.0=62...(7) Violated in 0 structures by 0.00 A. Peak 1315 from n15no.peaks (-0.08, 7.90, 119.43 ppm; 5.05 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 96 + H VAL 119 OK 99 99 100 100 3.6-4.6 3949/1312=91, 3351=87, 2.1/1314=83, 1753/3979=81...(7) QD2 LEU 96 - H VAL 419 far 0 99 0 - 8.7-10.0 Violated in 0 structures by 0.00 A. Peak 1316 from n15no.peaks (2.76, 7.97, 105.36 ppm; 3.61 A): 0 out of 1 assignment used, quality = 0.00: QB TYR 52 + H GLY 421 far 0 73 0 - 9.0-10.9 Violated in 20 structures by 6.15 A. Peak 1317 from n15no.peaks (2.27, 7.97, 105.36 ppm; 4.45 A): 0 out of 4 assignments used, quality = 0.00: HB VAL 119 + H GLY 121 far 0 100 0 - 4.7-6.5 QG GLU 54 + H GLY 421 far 0 100 0 - 4.8-8.2 HG2 PRO 58 + H GLY 421 far 0 99 0 - 8.3-10.1 HG3 GLU 114 + H GLY 121 far 0 100 0 - 9.7-12.4 Violated in 20 structures by 1.13 A. Peak 1318 from n15no.peaks (1.93, 7.97, 105.36 ppm; 5.10 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 3.7-5.0 1324/592=94, 4003/2.5=70, 3.0/1319=63, 4004/619=54...(9) HB3 GLU 125 - H GLY 121 poor 20 100 20 - 4.0-11.9 HG LEU 118 - H GLY 121 far 0 100 0 - 6.0-7.0 HB3 ARG 103 - H GLY 121 far 0 87 0 - 7.1-8.8 Violated in 0 structures by 0.00 A. Peak 1319 from n15no.peaks (1.86, 7.97, 105.36 ppm; 5.41 A increased from 4.33 A): 1 out of 3 assignments used, quality = 0.89: HB2 LEU 122 + H GLY 121 OK 89 89 100 100 4.6-5.3 1326/592=98, 3.0/1318=75, 1885=68, 1882/621=52...(11) HG LEU 96 - H GLY 121 far 0 98 0 - 7.5-10.8 QB ALA 61 - H GLY 421 far 0 63 0 - 9.1-12.2 Violated in 0 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 2 assignments used, quality = 0.83: QB ALA 117 + H GLY 121 OK 83 100 85 98 4.2-5.7 4.5/619=66, 1490/1495=56, 1487/1493=54, 7.4/621=27...(8) HB2 LEU 96 - H GLY 121 far 0 65 0 - 9.7-11.2 Violated in 4 structures by 0.11 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 = 0.66: QG1 VAL 119 + H GLY 121 OK 66 83 80 100 4.5-5.9 4.1/597=87, 3.2/621=74, 6.3=66, 6.0/619=55...(11) Violated in 4 structures by 0.06 A. Peak 1322 from n15no.peaks (0.89, 7.97, 105.36 ppm; 4.18 A): 0 out of 8 assignments used, quality = 0.00: QD1 LEU 122 + H GLY 121 far 0 78 0 - 4.5-5.2 QG2 ILE 100 + H GLY 121 far 0 98 0 - 4.6-6.3 QD2 LEU 122 + H GLY 121 far 0 76 0 - 4.6-6.1 QD2 LEU 118 + H GLY 121 far 0 73 0 - 4.8-5.5 QQG VAL 104 + H GLY 121 far 0 85 0 - 4.9-6.4 QD1 ILE 100 + H GLY 121 far 0 97 0 - 5.8-7.0 HB3 LEU 96 + H GLY 121 far 0 60 0 - 8.7-10.6 QD1 ILE 100 + H GLY 421 far 0 97 0 - 9.0-10.7 Violated in 1 structures by 0.00 A. Peak 1323 from n15no.peaks (2.73, 7.64, 120.60 ppm; 5.15 A increased from 4.85 A): 1 out of 1 assignment used, quality = 0.85: HB3 ASP 120 + H LEU 122 OK 85 95 90 100 4.6-5.4 1493/592=81, 3.0/614=76, 1494/594=68, 1488/3978=48...(7) Violated in 2 structures by 0.02 A. Peak 1324 from n15no.peaks (1.93, 7.64, 120.60 ppm; 2.88 A): 1 out of 4 assignments used, quality = 0.97: HG LEU 122 + H LEU 122 OK 97 99 100 98 2.0-2.8 3.0/1326=45, 3988=42, 2.1/3995=42, 3.0/1327=32...(13) HB3 GLU 125 - H LEU 122 far 0 99 0 - 4.3-9.8 HB3 ARG 103 - H LEU 122 far 0 97 0 - 5.0-6.5 HG LEU 118 - H LEU 122 far 0 99 0 - 6.1-7.9 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 = 0.86: HB2 LEU 122 + H LEU 122 OK 86 89 100 98 2.2-2.7 3.0/1324=46, 3986=44, 1.8/1327=42, 4014/3995=38...(14) HG LEU 96 - H LEU 122 far 0 98 0 - 7.0-10.6 Violated in 0 structures by 0.00 A. Peak 1327 from n15no.peaks (1.58, 7.64, 120.60 ppm; 3.81 A increased from 3.20 A): 1 out of 2 assignments used, quality = 0.98: HB3 LEU 122 + H LEU 122 OK 98 98 100 100 3.5-3.7 1.8/1326=94, 4.0=85, 3.0/1324=74, 4013/3995=58...(16) HG12 ILE 100 - H LEU 122 far 0 100 0 - 6.7-8.4 Violated in 0 structures by 0.00 A. Peak 1328 from n15no.peaks (1.09, 7.64, 120.60 ppm; 5.50 A increased from 4.72 A): 1 out of 1 assignment used, quality = 0.80: QG1 VAL 119 + H LEU 122 OK 80 100 80 100 4.8-5.7 3958/616=88, 2.1/3978=87, 4.1/594=72, 6.3/592=55...(7) Violated in 8 structures by 0.06 A. Peak 1329 from n15no.peaks (0.88, 7.64, 120.60 ppm; 3.69 A increased from 3.10 A): 2 out of 6 assignments used, quality = 0.98: QD1 LEU 122 + H LEU 122 OK 94 99 95 100 3.0-3.7 3995=95, 2.1/1324=86, 4014/1326=76, 2.1/3991=58...(16) QD2 LEU 122 + H LEU 122 OK 61 98 63 100 3.0-4.0 2.1/1324=86, 3991=70, 2.1/3995=69, 3.1/1326=68...(16) QG2 ILE 100 - H LEU 122 poor 20 76 35 75 2.9-5.1 1675=30, 1302/593=30, 4039/5.5=16, 3946/616=12...(10) QQG VAL 104 - H LEU 122 far 0 100 0 - 4.4-5.9 QD1 ILE 100 - H LEU 122 far 0 100 0 - 5.2-6.7 QD1 ILE 100 - H LEU 422 far 0 100 0 - 9.3-11.2 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 5 assignments used, quality = 0.94: QG GLU 125 + H GLU 125 OK 94 96 100 98 2.3-4.2 4.4=87, 2.5/1334=83, 6.9/589=21 QG GLU 99 - H GLU 125 far 0 78 0 - 4.6-11.4 HB2 PRO 126 - H GLU 125 far 0 100 0 - 5.5-7.7 QG GLU 99 - H GLU 425 far 0 78 0 - 8.0-14.1 QG GLU 125 - H GLU 425 far 0 96 0 - 9.5-21.1 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 7 assignments used, quality = 0.97: HB2 GLU 125 + H GLU 125 OK 97 100 98 100 2.9-3.9 3.9=100 QB GLU 99 - H GLU 125 far 4 87 5 - 3.6-11.7 QG PRO 126 - H GLU 125 far 0 100 0 - 4.1-6.1 QB GLU 99 - H GLU 425 far 0 87 0 - 8.3-14.4 QG PRO 126 - H GLU 425 far 0 100 0 - 8.8-23.1 HB3 PRO 97 - H GLU 125 far 0 60 0 - 8.8-16.6 HB3 PRO 97 - H GLU 425 far 0 60 0 - 9.3-16.1 Violated in 3 structures by 0.02 A. Peak 1334 from n15no.peaks (1.93, 8.25, 123.25 ppm; 3.39 A): 1 out of 3 assignments used, quality = 0.83: HB3 GLU 125 + H GLU 125 OK 83 99 100 84 2.1-3.2 3.9=64, 2.5/1332=43, 1337/589=22 HG LEU 122 - H GLU 125 far 0 99 0 - 5.3-9.9 HB3 ARG 103 - H GLU 125 far 0 97 0 - 6.6-11.7 Violated in 0 structures by 0.00 A. Peak 1335 from n15no.peaks (1.68, 8.25, 123.25 ppm; 4.56 A): 1 out of 2 assignments used, quality = 1.00: QG ARG 124 + H GLU 125 OK 100 100 100 100 1.9-4.5 4.3=100 QG ARG 124 - H GLU 425 far 0 100 0 - 9.2-16.4 Violated in 1 structures by 0.00 A. Peak 1336 from n15no.peaks (1.82, 8.25, 123.25 ppm; 4.45 A increased from 4.19 A): 1 out of 6 assignments used, quality = 0.69: HB3 ARG 124 + H GLU 125 OK 69 71 98 100 1.9-4.4 4.3=100 HG2 ARG 123 - H GLU 125 far 5 100 5 - 3.4-7.6 HB2 LEU 122 - H GLU 125 far 0 73 0 - 5.1-8.5 HG2 ARG 103 - H GLU 125 far 0 98 0 - 6.7-12.9 HB ILE 100 - H GLU 125 far 0 98 0 - 7.2-11.1 HG2 ARG 123 - H GLU 425 far 0 100 0 - 9.7-15.6 Violated in 0 structures by 0.00 A. Peak 1337 from n15no.peaks (1.93, 8.00, 120.99 ppm; 4.73 A increased from 3.78 A): 1 out of 5 assignments used, quality = 0.84: HB3 GLU 125 + H ARG 124 OK 84 99 95 89 3.3-4.5 1334/589=74, 6.6=36, 6.6/1338=25, 9.0/608=6...(6) HG LEU 122 - H ARG 124 poor 19 99 23 87 4.4-7.5 3989/4.6=51, 1324/7.1=30, 2.1/1340=28, 4003/8.2=18...(7) HB3 ARG 103 - H ARG 124 far 0 97 0 - 6.5-10.8 HB3 GLU 125 - H ARG 424 far 0 99 0 - 9.8-20.9 HB3 GLN 101 - H ARG 124 far 0 76 0 - 10.0-14.2 Violated in 3 structures by 0.02 A. Peak 1338 from n15no.peaks (1.81, 8.00, 120.99 ppm; 3.77 A increased from 3.55 A): 2 out of 5 assignments used, quality = 0.95: HB3 ARG 124 + H ARG 124 OK 93 96 100 97 2.4-3.7 4.0=82, 4.3/589=39, ~573=30, ~1247=22...(9) HG2 ARG 123 + H ARG 124 OK 32 97 45 74 2.4-5.1 4044/591=37, 5.3=36, 3.7/608=21, 7.8/590=11...(6) HG2 ARG 103 - H ARG 124 far 0 78 0 - 5.5-10.9 HB ILE 100 - H ARG 124 far 0 100 0 - 6.1-8.6 HG2 ARG 123 - H ARG 424 far 0 97 0 - 8.2-14.1 Violated in 0 structures by 0.00 A. Peak 1339 from n15no.peaks (1.70, 8.00, 120.99 ppm; 4.44 A increased from 3.95 A): 1 out of 2 assignments used, quality = 0.81: QG ARG 124 + H ARG 124 OK 81 81 100 100 1.9-4.3 4.2=100 QG ARG 124 - H ARG 424 far 0 81 0 - 9.2-15.4 Violated in 0 structures by 0.00 A. Peak 1340 from n15no.peaks (0.88, 8.00, 120.99 ppm; 5.50 A increased from 5.10 A): 2 out of 8 assignments used, quality = 0.85: QG2 ILE 100 + H ARG 124 OK 64 76 90 93 3.2-5.6 4039/4.0=50, 1302/609=44, 4021/3.6=39, 1675/7.1=28...(8) QD2 LEU 122 + H ARG 124 OK 60 98 63 97 4.1-6.4 5.1/591=62, 564/6.9=45, 3991/7.1=40, 7.7=37...(10) QD1 ILE 100 - H ARG 124 far 7 100 8 - 5.3-7.5 QD1 LEU 122 - H ARG 124 far 0 99 0 - 5.7-6.9 QQG VAL 104 - H ARG 124 far 0 100 0 - 7.0-9.3 QD1 ILE 100 - H ARG 424 far 0 100 0 - 7.8-10.9 QG2 ILE 100 - H ARG 424 far 0 76 0 - 8.3-12.2 QD2 LEU 122 - H ARG 424 far 0 98 0 - 9.5-17.5 Violated in 0 structures by 0.00 A. Peak 1341 from n15no.peaks (-0.65, 7.34, 117.18 ppm; 4.94 A): 1 out of 2 assignments used, quality = 0.90: QD2 LEU 73 + H TRP 72 OK 90 95 95 100 3.5-5.2 1789/315=67, 3.1/234=57, 2.1/1935=57, 5.0/291=51...(14) QD2 LEU 73 - H TRP 372 far 5 95 5 - 4.7-6.7 Violated in 1 structures by 0.02 A. Peak 1342 from n15no.peaks (0.81, 7.26, 110.68 ppm; 5.06 A increased from 4.77 A): 1 out of 2 assignments used, quality = 0.90: QD2 LEU 93 + HE21 GLN 105 OK 90 90 100 100 2.1-5.1 2.1/1224=80, 1231/1.7=74, ~1230=64, ~3273=62...(8) QD1 LEU 89 - HE21 GLN 105 far 0 100 0 - 9.8-12.9 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 10 assignments used, quality = 0.69: HB3 GLU 53 + H GLU 54 OK 69 70 100 98 2.5-3.5 4.6=80, 3.0/721=75, 1.8/2097=27, 803/4.6=23...(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 - 5.3-5.8 QB ARG 48 - H ARG 44 far 0 99 0 - 5.7-6.7 HB3 ARG 124 - H GLU 354 far 0 55 0 - 6.1-14.3 HG3 ARG 123 - H GLU 354 far 0 55 0 - 7.0-11.7 HB2 LEU 86 - H ARG 44 far 0 97 0 - 8.5-10.7 QB LEU 84 - H ARG 344 far 0 83 0 - 9.3-10.9 HG3 ARG 123 - H GLU 54 far 0 55 0 - 9.5-14.1 QE MET 83 - H ARG 44 far 0 100 0 - 9.5-12.1 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 9 assignments used, quality = 0.82: QG GLU 54 + H GLU 54 OK 82 82 100 100 1.9-3.0 2192=100, 101/3.0=73, 6.2/721=25, 7.3/1343=16...(7) HG2 PRO 97 - H GLU 54 far 5 63 8 - 3.4-7.7 HG2 PRO 40 - H ARG 44 far 0 100 0 - 6.0-6.7 HB VAL 119 - H GLU 354 far 0 81 0 - 8.5-11.6 HB2 PRO 38 - H ARG 44 far 0 100 0 - 9.0-10.1 HB VAL 119 - H GLU 54 far 0 81 0 - 9.2-13.7 HG2 PRO 58 - H GLU 54 far 0 81 0 - 9.5-10.5 HG3 GLU 67 - H ARG 44 far 0 97 0 - 9.8-11.3 HG2 PRO 58 - H GLU 354 far 0 81 0 - 9.9-11.5 Violated in 0 structures by 0.00 A. Peak 1345 from n15no.peaks (7.39, 9.93, 118.12 ppm; 4.68 A): 1 out of 3 assignments used, quality = 0.70: QE PHE 47 + HE ARG 48 OK 70 71 100 99 2.0-4.3 1982/2.5=68, 2.2/1346=65, 1988/2.9=51, ~1981=42...(7) HZ2 TRP 72 - HE ARG 48 far 0 60 0 - 6.0-9.3 HH2 TRP 72 - HE ARG 48 far 0 100 0 - 7.6-10.1 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 = 0.80: HZ PHE 47 + HE ARG 48 OK 80 83 100 96 3.7-5.1 2.2/1345=85, ~1982=55, ~1988=44 H LEU 86 - HE ARG 48 far 0 97 0 - 7.8-11.1 HD1 TRP 72 - HE ARG 48 far 0 76 0 - 8.4-12.1 Violated in 0 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 5 assignments used, quality = 0.97: QG ARG 48 + HE ARG 48 OK 97 97 100 100 2.1-2.8 2.9=100 QB ALA 95 - HE ARG 48 far 0 90 0 - 7.2-10.1 QB ALA 43 - HE ARG 48 far 0 85 0 - 7.4-10.1 HG LEU 45 - HE ARG 48 far 0 95 0 - 7.7-11.3 QG ARG 46 - HE ARG 48 far 0 85 0 - 8.7-11.5 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 7 assignments used, quality = 1.00: QB ARG 48 + HE ARG 48 OK 100 100 100 100 1.9-4.0 4.2=100 HB2 LEU 86 - HE ARG 48 far 2 95 3 - 4.5-9.3 HG LEU 86 - HE ARG 48 far 2 63 3 - 4.6-10.8 HB2 LEU 45 - HE ARG 48 far 0 78 0 - 7.5-11.1 HB3 GLU 41 - HE ARG 48 far 0 87 0 - 8.9-12.3 HB2 LEU 62 - HE ARG 48 far 0 71 0 - 8.9-12.9 HG3 PRO 109 - HE ARG 48 far 0 60 0 - 9.4-14.0 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 3 assignments used, quality = 1.00: HA ARG 48 + HE ARG 48 OK 100 100 100 100 3.5-4.8 1173/2.5=91, 5.8=76, ~747=52, ~744=50...(7) HD3 PRO 112 - HE ARG 48 far 0 65 0 - 6.5-9.9 HA2 GLY 110 - HE ARG 48 far 0 93 0 - 7.8-12.4 Violated in 0 structures by 0.00 A. Peak 1351 from n15no.peaks (4.75, 9.00, 116.95 ppm; 4.96 A): 0 out of 0 assignments used, quality = 0.00: Peak 1352 from n15no.peaks (3.07, 9.00, 116.95 ppm; 4.57 A): 0 out of 0 assignments used, quality = 0.00: Peak 1353 from n15no.peaks (1.84, 9.00, 116.95 ppm; 4.90 A): 0 out of 0 assignments used, quality = 0.00: Peak 1354 from n15no.peaks (1.60, 9.00, 116.95 ppm; 4.97 A): 0 out of 0 assignments used, quality = 0.00: Peak 1 from c13no.peaks (4.52, 4.52, 63.85 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 38 + HA PRO 38 OK 100 100 - 100 Peak 2 from c13no.peaks (2.27, 4.52, 63.85 ppm; 2.87 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PRO 38 + HA PRO 38 OK 100 100 100 100 2.3-2.3 2.3=100 HG2 PRO 40 - HA PRO 38 far 0 100 0 - 8.1-8.8 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 - 6.5-7.7 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 - 6.8-9.4 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 55 65 100 84 2.9-3.8 3.9/51=63, 2633/1631=40, ~230=17, ~227=12 HA ARG 44 - HA PRO 40 far 0 100 0 - 7.1-8.2 Violated in 0 structures by 0.00 A. Peak 11 from c13no.peaks (2.27, 4.69, 65.94 ppm; 5.50 A): 1 out of 3 assignments used, quality = 1.00: * HG2 PRO 40 + HA PRO 40 OK 100 100 100 100 3.9-3.9 3.8=100 HB2 PRO 38 - HA PRO 40 far 0 100 0 - 7.5-8.3 HG3 GLU 76 - HA PRO 340 far 0 89 0 - 7.6-11.1 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 HG3 GLU 76 - QB PRO 340 far 0 89 0 - 5.8-8.8 HB2 PRO 38 - QB PRO 40 far 0 100 0 - 8.6-9.0 Violated in 0 structures by 0.00 A. Peak 17 from c13no.peaks (3.85, 2.74, 32.29 ppm; 4.74 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 40 + QB PRO 40 OK 100 100 100 100 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 4 assignments used, quality = 1.00: * HB2 GLU 41 + HA GLU 41 OK 100 100 100 100 2.3-2.5 3.0=100 HB3 PRO 38 - HA GLU 41 far 0 63 0 - 6.5-8.3 QG PRO 38 - HA GLU 41 far 0 99 0 - 7.0-8.8 HG LEU 68 - HA GLU 41 far 0 96 0 - 9.9-12.7 Violated in 0 structures by 0.00 A. Peak 21 from c13no.peaks (1.80, 4.47, 58.24 ppm; 3.93 A): 1 out of 4 assignments used, quality = 1.00: * HB3 GLU 41 + HA GLU 41 OK 100 100 100 100 2.4-2.5 3.0=100 QB ARG 48 - HA GLU 41 far 0 95 0 - 6.5-8.5 HG LEU 86 - HA GLU 41 far 0 97 0 - 7.4-11.5 QE MET 83 - HA GLU 41 far 0 78 0 - 9.2-12.1 Violated in 0 structures by 0.00 A. Peak 22 from c13no.peaks (2.32, 4.47, 58.24 ppm; 4.16 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 41 + HA GLU 41 OK 100 100 100 100 3.6-3.8 4.0=100 Violated in 1 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 2.3-2.5 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 3 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 - 7.2-9.1 HG LEU 86 - HB2 GLU 41 far 0 97 0 - 9.2-13.4 Violated in 0 structures by 0.00 A. Peak 26 from c13no.peaks (2.32, 2.05, 29.39 ppm; 2.92 A increased from 2.59 A): 1 out of 1 assignment used, quality = 0.94: * HG2 GLU 41 + HB2 GLU 41 OK 94 100 100 94 2.4-2.8 3.0=91, 734/736=31 Violated in 0 structures by 0.00 A. Peak 27 from c13no.peaks (4.47, 1.80, 29.39 ppm; 3.89 A): 1 out of 5 assignments used, quality = 1.00: * HA GLU 41 + HB3 GLU 41 OK 100 100 100 100 2.4-2.5 3.0=100 HB2 SER 79 - HB3 ARG 74 far 0 70 0 - 9.0-12.0 HA SER 79 - HB3 ARG 74 far 0 70 0 - 9.0-10.6 HA SER 79 - HB3 ARG 374 far 0 70 0 - 9.1-11.3 HB2 SER 79 - HB3 ARG 374 far 0 70 0 - 9.7-12.5 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 - 5.8-8.3 QG PRO 38 - HB3 GLU 41 far 0 99 0 - 6.7-8.6 Violated in 0 structures by 0.00 A. Peak 29 from c13no.peaks (1.80, 1.80, 29.39 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 41 + HB3 GLU 41 OK 100 100 - 100 HB3 ARG 74 + HB3 ARG 74 OK 93 93 - 100 Peak 30 from c13no.peaks (2.32, 1.80, 29.39 ppm; 3.40 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 41 + HB3 GLU 41 OK 100 100 100 100 2.2-3.0 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 2 assignments used, quality = 1.00: * QB ALA 42 + HA ALA 42 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 42 - HA ALA 43 far 0 96 0 - 3.7-3.8 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 HA ALA 43 - QB ALA 42 far 0 96 0 - 3.7-3.8 HA2 GLY 39 - QB ALA 42 far 0 100 0 - 4.1-5.0 HA LEU 68 - QB ALA 42 far 0 99 0 - 7.5-8.9 HA LEU 96 - QB ALA 102 far 0 64 0 - 7.8-8.2 Violated in 0 structures by 0.00 A. Peak 34 from c13no.peaks (1.44, 1.44, 18.36 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB ALA 42 + QB ALA 42 OK 100 100 - 100 QB ALA 102 + QB ALA 102 OK 66 66 - 100 Peak 35 from c13no.peaks (4.05, 4.05, 55.20 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ALA 43 + HA ALA 43 OK 100 100 - 100 HA ALA 42 + HA ALA 42 OK 89 89 - 100 Peak 36 from c13no.peaks (1.61, 4.05, 55.20 ppm; 3.00 A): 2 out of 6 assignments used, quality = 1.00: * QB ALA 43 + HA ALA 43 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 45 + HA ALA 42 OK 24 94 33 79 1.9-5.0 2.1/1948=52, 3.0/1583=37, 1949/680=24, ~1951=9 HG LEU 45 - HA ALA 43 far 0 99 0 - 4.8-7.2 QB ALA 43 - HA ALA 42 far 0 96 0 - 5.0-5.0 QG ARG 48 - HA ALA 43 far 0 98 0 - 7.1-9.7 QG ARG 48 - HA ALA 42 far 0 92 0 - 8.1-10.9 Violated in 0 structures by 0.00 A. Peak 37 from c13no.peaks (4.05, 1.61, 18.28 ppm; 2.86 A): 1 out of 6 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 0 83 0 - 3.4-4.7 HA ALA 42 - QB ALA 43 far 0 96 0 - 5.0-5.0 HA2 GLY 39 - QB ALA 43 far 0 92 0 - 6.2-7.4 HA GLU 85 - QB ALA 343 far 0 68 0 - 9.5-11.6 HA GLU 90 - QB ALA 43 far 0 97 0 - 10.0-12.8 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): 3 out of 6 assignments used, quality = 1.00: * HB3 LEU 45 + HB2 LEU 45 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 62 + HB2 LEU 62 OK 79 100 83 96 2.3-3.0 3.0=90, 2300/883=22, 145/3.0=17, ~779=13...(11) HG LEU 62 + HB2 LEU 362 OK 22 100 25 88 1.3-6.5 2.1/2273=19, 2.1/152=16, 2272/3.1=14, 2281=13...(26) QB ALA 115 - HB2 LEU 62 far 0 91 0 - 5.5-8.2 HB3 LEU 93 - HB2 LEU 62 far 0 80 0 - 7.0-11.0 QB ALA 115 - HB2 LEU 362 far 0 91 0 - 7.3-10.2 Violated in 0 structures by 0.00 A. Peak 42 from c13no.peaks (1.61, 1.76, 42.19 ppm; 3.28 A): 2 out of 9 assignments used, quality = 1.00: * HG LEU 45 + HB2 LEU 45 OK 100 100 100 100 2.3-2.7 3.0=100 QB ALA 95 + HB2 LEU 62 OK 30 100 63 49 1.3-4.6 1715/3.0=35, 1726/4.0=9, 3310/5.6=9, 1725/6.7=4 QB ALA 95 - HB2 LEU 362 far 0 100 0 - 4.6-7.0 QG ARG 66 - HB2 LEU 62 far 0 73 0 - 4.9-9.4 QB ALA 43 - HB2 LEU 45 far 0 99 0 - 5.2-5.6 QG ARG 48 - HB2 LEU 45 far 0 100 0 - 5.6-8.7 QG ARG 66 - HB2 LEU 362 far 0 73 0 - 5.8-9.0 QG ARG 48 - HB2 LEU 62 far 0 100 0 - 7.0-10.4 QG ARG 48 - HB2 LEU 362 far 0 100 0 - 9.7-14.5 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 - 5.4-6.5 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 2.2-3.0 3.0=100 QG ARG 48 - HB3 LEU 45 far 0 100 0 - 5.2-8.5 QB ALA 43 - HB3 LEU 45 far 0 99 0 - 6.2-6.9 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 11 assignments used, quality = 1.00: * QB ARG 46 + HA ARG 46 OK 100 100 100 100 2.2-2.4 2.5=100 HB3 PRO 112 - HA GLN 359 far 7 47 15 - 2.7-7.8 HB3 PRO 112 - HA GLN 59 far 0 47 0 - 4.6-9.3 HB3 GLU 113 - HA GLN 359 far 0 56 0 - 5.6-10.2 HB2 LEU 65 - HA ARG 46 far 0 78 0 - 7.6-9.0 HB3 GLU 113 - HA GLN 59 far 0 56 0 - 7.9-13.4 HB2 LEU 93 - HA GLN 359 far 0 56 0 - 8.1-12.0 HB2 LEU 65 - HA GLN 59 far 0 39 0 - 8.3-9.8 HG LEU 118 - HA GLN 359 far 0 53 0 - 8.4-11.8 HB2 LEU 93 - HA GLN 59 far 0 56 0 - 9.1-13.3 HB2 LEU 65 - HA GLN 359 far 0 39 0 - 9.2-10.8 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 2.2-3.3 3.3=100 QG ARG 48 - HA ARG 46 far 0 60 0 - 4.3-7.2 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 7 assignments used, quality = 1.00: * QD ARG 46 + HA ARG 46 OK 100 100 100 100 2.2-3.7 1170=100, 661/2.9=69, ~664=47, ~1961=40...(6) HB2 PHE 47 - HA ARG 46 far 0 85 0 - 6.1-6.3 HB2 PHE 50 - HA ARG 46 far 0 100 0 - 7.1-8.6 HB2 PHE 50 - HA GLN 59 far 0 57 0 - 7.3-9.0 HD3 PRO 97 - HA GLN 59 far 0 44 0 - 7.7-11.2 HB2 PHE 50 - HA GLN 359 far 0 57 0 - 8.6-10.1 HD3 PRO 97 - HA GLN 359 far 0 44 0 - 9.0-10.3 Violated in 0 structures by 0.00 A. Peak 54 from c13no.peaks (3.98, 1.92, 30.92 ppm; 3.34 A): 1 out of 7 assignments used, quality = 1.00: * HA ARG 46 + QB ARG 46 OK 100 100 100 100 2.2-2.4 2.5=100 QA GLY 127 - HB3 ARG 103 far 1 54 3 - 3.0-16.7 HA ILE 100 - HB3 ARG 103 far 0 29 0 - 4.0-5.9 QA GLY 106 - HB3 ARG 103 far 0 30 0 - 4.8-6.1 QA GLY 121 - HB3 ARG 103 far 0 61 0 - 6.1-7.9 HA GLN 105 - HB3 ARG 103 far 0 59 0 - 7.6-8.3 HA GLN 91 - QB ARG 46 far 0 97 0 - 8.5-10.6 Violated in 0 structures by 0.00 A. Peak 55 from c13no.peaks (1.92, 1.92, 30.92 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB ARG 46 + QB ARG 46 OK 100 100 - 100 HB3 ARG 103 + HB3 ARG 103 OK 59 59 - 100 Peak 56 from c13no.peaks (1.65, 1.92, 30.92 ppm; 3.10 A): 1 out of 2 assignments used, quality = 1.00: * QG ARG 46 + QB ARG 46 OK 100 100 100 100 2.0-2.0 2.1=100 QG ARG 48 - QB ARG 46 far 0 60 0 - 5.6-7.7 Violated in 0 structures by 0.00 A. Peak 57 from c13no.peaks (3.25, 1.92, 30.92 ppm; 3.38 A): 2 out of 6 assignments used, quality = 1.00: * QD ARG 46 + QB ARG 46 OK 100 100 100 100 1.9-2.4 2.2=100 QD ARG 103 + HB3 ARG 103 OK 57 57 100 100 1.9-2.3 3.3=100 HB2 PHE 47 - QB ARG 46 far 0 85 0 - 4.7-5.0 HB2 PHE 50 - QB ARG 46 far 0 100 0 - 6.6-8.3 HD3 PRO 97 - HB3 ARG 103 far 0 47 0 - 9.0-10.6 HD2 ARG 108 - HB3 ARG 103 far 0 49 0 - 9.6-13.4 Violated in 0 structures by 0.00 A. Peak 58 from c13no.peaks (4.43, 4.43, 60.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PHE 47 + HA PHE 47 OK 100 100 - 100 Peak 59 from c13no.peaks (3.27, 4.43, 60.22 ppm; 5.37 A): 1 out of 3 assignments used, quality = 1.00: * HB2 PHE 47 + HA PHE 47 OK 100 100 100 100 2.2-2.3 3.0=100 HB2 PHE 50 - HA PHE 47 poor 19 93 20 - 4.3-6.2 QD ARG 46 - HA PHE 47 far 2 85 3 - 5.3-6.1 Violated in 0 structures by 0.00 A. Peak 60 from c13no.peaks (3.04, 4.43, 60.22 ppm; 4.88 A): 1 out of 3 assignments used, quality = 1.00: * HB3 PHE 47 + HA PHE 47 OK 100 100 100 100 2.9-3.0 3.0=100 HD3 ARG 66 - HA PHE 47 far 0 100 0 - 7.2-10.9 HB3 PHE 92 - HA PHE 47 far 0 90 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 61 from c13no.peaks (4.43, 3.27, 39.68 ppm; 4.96 A): 1 out of 1 assignment used, quality = 1.00: * HA PHE 47 + HB2 PHE 47 OK 100 100 100 100 2.2-2.3 3.0=100 Violated in 0 structures by 0.00 A. Peak 62 from c13no.peaks (3.27, 3.27, 39.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 47 + HB2 PHE 47 OK 100 100 - 100 Peak 63 from c13no.peaks (3.04, 3.27, 39.68 ppm; 5.04 A): 1 out of 3 assignments used, quality = 1.00: * HB3 PHE 47 + HB2 PHE 47 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 ARG 66 - HB2 PHE 47 far 0 100 0 - 7.2-10.6 HD3 ARG 66 - HB2 PHE 347 far 0 100 0 - 9.9-13.6 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 2.9-3.0 3.0=100 HA PHE 47 - HB3 PHE 92 far 0 67 0 - 9.9-11.4 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 - 5.0-5.9 HB2 PHE 50 - HB3 PHE 92 far 0 57 0 - 6.1-7.8 HB2 PHE 50 - HB3 PHE 47 far 0 93 0 - 6.8-8.3 HB2 PHE 50 - HB3 PHE 392 far 0 57 0 - 9.4-11.4 Violated in 0 structures by 0.00 A. Peak 66 from c13no.peaks (3.04, 3.04, 39.68 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 PHE 47 + HB3 PHE 47 OK 100 100 - 100 HB3 PHE 92 + HB3 PHE 92 OK 54 54 - 100 Peak 67 from c13no.peaks (4.53, 4.53, 58.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA CYS 49 + HA CYS 49 OK 100 100 - 100 Peak 68 from c13no.peaks (3.08, 4.53, 58.87 ppm; 4.77 A): 1 out of 1 assignment used, quality = 1.00: * HB2 CYS 49 + HA CYS 49 OK 100 100 100 100 2.4-2.7 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 2.7-3.0 3.0=100 HB3 HIS 51 - HA CYS 49 far 0 98 0 - 6.5-7.3 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 2.4-2.7 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 - 8.9-9.6 Violated in 0 structures by 0.00 A. Peak 73 from c13no.peaks (4.53, 2.88, 27.44 ppm; 4.05 A): 1 out of 1 assignment used, quality = 1.00: * HA CYS 49 + HB3 CYS 49 OK 100 100 100 100 2.7-3.0 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 2.6-3.0 3.0=100 QD ARG 103 - HA GLU 99 far 0 74 0 - 5.3-7.9 HD3 PRO 97 - HA GLU 99 far 0 58 0 - 6.9-7.2 HB2 PHE 47 - HA PHE 50 far 0 93 0 - 7.7-9.1 QD ARG 46 - HA PHE 50 far 0 100 0 - 9.0-10.0 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 2.6-2.7 3.0=100 HB2 CYS 69 - HA PHE 50 far 0 95 0 - 9.9-12.5 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 3 assignments used, quality = 1.00: * HA PHE 50 + HB2 PHE 50 OK 100 100 100 100 2.6-3.0 3.0=100 HA GLN 64 - HB2 PHE 50 far 0 81 0 - 6.2-7.5 HD2 PRO 112 - HB2 PHE 350 far 0 99 0 - 9.7-12.2 Violated in 0 structures by 0.00 A. Peak 80 from c13no.peaks (3.26, 3.26, 40.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 50 + HB2 PHE 50 OK 100 100 - 100 Peak 81 from c13no.peaks (2.61, 3.26, 40.84 ppm; 3.51 A): 1 out of 3 assignments used, quality = 1.00: * HB3 PHE 50 + HB2 PHE 50 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 CYS 69 - HB2 PHE 50 far 0 95 0 - 7.6-10.4 HD3 ARG 44 - HB2 PHE 50 far 0 99 0 - 9.3-13.0 Violated in 0 structures by 0.00 A. Peak 82 from c13no.peaks (4.14, 2.61, 40.84 ppm; 4.22 A): 1 out of 3 assignments used, quality = 1.00: * HA PHE 50 + HB3 PHE 50 OK 100 100 100 100 2.6-2.7 3.0=100 HA GLN 64 - HB3 PHE 50 far 0 81 0 - 5.2-7.1 HD2 PRO 112 - HB3 PHE 350 far 0 99 0 - 9.4-12.1 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 - 5.3-7.0 QD ARG 46 - HB3 PHE 50 far 0 100 0 - 8.4-9.3 Violated in 0 structures by 0.00 A. Peak 84 from c13no.peaks (2.61, 2.61, 40.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PHE 50 + HB3 PHE 50 OK 100 100 - 100 Peak 85 from c13no.peaks (4.72, 4.72, 54.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA HIS 51 + HA HIS 51 OK 100 100 - 100 Peak 86 from c13no.peaks (2.96, 4.72, 54.22 ppm; 5.50 A): 1 out of 1 assignment used, quality = 1.00: * HB2 HIS 51 + HA HIS 51 OK 100 100 100 100 2.4-2.5 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 2.4-2.5 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 6 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 TYR 352 far 0 83 0 - 6.0-7.6 HB2 ASP 120 - HA GLU 114 far 0 50 0 - 8.1-9.8 QB TYR 52 - HA TYR 352 far 0 100 0 - 9.4-10.6 QB TYR 52 - HA GLU 414 far 0 69 0 - 9.7-11.0 QB TYR 52 - HA GLN 64 far 0 71 0 - 10.0-11.6 Violated in 0 structures by 0.00 A. Peak 91 from c13no.peaks (4.10, 2.78, 39.76 ppm; 3.86 A): 1 out of 8 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 - 4.1-4.9 HD2 PRO 58 - QB TYR 352 far 0 97 0 - 6.2-7.4 HA ALA 63 - QB TYR 52 far 0 100 0 - 8.0-10.2 HA ALA 63 - QB TYR 352 far 0 100 0 - 8.9-11.3 HA TYR 52 - QB TYR 352 far 0 100 0 - 9.4-10.6 HA GLU 114 - QB TYR 352 far 0 93 0 - 9.7-11.0 HA GLN 64 - QB TYR 52 far 0 85 0 - 10.0-11.6 Violated in 0 structures by 0.00 A. Peak 92 from c13no.peaks (2.78, 2.78, 39.76 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB TYR 52 + QB TYR 52 OK 100 100 - 100 Peak 93 from c13no.peaks (4.23, 4.23, 55.13 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLU 53 + HA GLU 53 OK 100 100 - 100 HA ALA 117 + HA ALA 117 OK 96 96 - 100 Peak 94 from c13no.peaks (1.97, 4.23, 55.13 ppm; 3.52 A): 1 out of 12 assignments used, quality = 1.00: * HB2 GLU 53 + HA GLU 53 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 GLU 53 - HA ALA 417 far 0 99 0 - 5.8-8.1 HB3 GLN 101 - HA GLU 53 far 0 76 0 - 6.6-9.1 QB ARG 123 - HA ALA 117 far 0 99 0 - 6.9-8.5 HB3 PRO 98 - HA GLU 53 far 0 92 0 - 6.9-9.3 HB VAL 104 - HA ALA 117 far 0 96 0 - 7.2-10.3 HB2 PRO 109 - HA ALA 117 far 0 85 0 - 7.8-9.3 HB3 PRO 126 - HA ALA 117 far 0 96 0 - 8.1-19.2 QB ARG 123 - HA GLU 353 far 0 100 0 - 8.4-10.0 HB3 PRO 126 - HA GLU 353 far 0 99 0 - 9.6-20.8 HB2 ARG 103 - HA ALA 117 far 0 75 0 - 9.7-11.1 QB ARG 123 - HA GLU 53 far 0 100 0 - 9.9-12.6 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 5 assignments used, quality = 1.00: * QG GLU 53 + HA GLU 53 OK 100 100 100 100 2.6-3.3 3.3=100 HB2 GLU 60 - HA ALA 417 far 0 67 0 - 4.1-5.4 QG GLU 53 - HA ALA 417 far 0 98 0 - 5.3-7.1 HB2 LEU 118 - HA ALA 117 far 0 54 0 - 5.9-6.2 HB2 GLU 60 - HA GLU 53 far 0 71 0 - 6.4-8.6 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 5 assignments used, quality = 0.99: * HA GLU 53 + QG GLU 53 OK 99 100 100 99 2.6-3.3 3.3=89, 3.0/2093=48, 718/4.8=26, ~803=19...(12) HA THR 56 - QG GLU 53 far 0 83 0 - 3.5-4.9 HA2 GLY 57 - QG GLU 53 far 0 71 0 - 5.3-6.5 HA ALA 117 - QG GLU 353 far 0 99 0 - 5.3-7.1 HA GLU 60 - QG GLU 53 far 0 97 0 - 6.5-8.4 Violated in 4 structures by 0.00 A. Peak 97 from c13no.peaks (1.97, 2.15, 36.37 ppm; 2.60 A): 1 out of 5 assignments used, quality = 1.00: * HB2 GLU 53 + QG GLU 53 OK 100 100 100 100 2.1-2.5 2.5=100 HB3 GLN 101 - QG GLU 53 far 0 76 0 - 7.4-9.3 HB3 PRO 98 - QG GLU 53 far 0 92 0 - 7.4-9.8 QB ARG 123 - QG GLU 353 far 0 100 0 - 9.0-10.7 HB2 LEU 65 - QG GLU 53 far 0 65 0 - 9.5-11.8 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 5 assignments used, quality = 1.00: * QB GLU 54 + HA GLU 54 OK 100 100 100 100 2.3-2.5 2.5=100 HB3 PRO 97 - HA GLU 54 far 0 89 0 - 3.6-7.2 QB GLU 99 - HA GLU 54 far 0 63 0 - 6.2-9.7 HB3 GLU 60 - HA GLU 54 far 0 95 0 - 8.1-10.1 HB3 PRO 98 - HA GLU 54 far 0 60 0 - 9.5-13.1 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 6 assignments used, quality = 1.00: * QG GLU 54 + HA GLU 54 OK 100 100 100 100 2.1-2.6 2188=99, 2192/3.0=42, 2190/2183=31, 5.5/2113=15...(9) HG2 PRO 97 - HA GLU 54 far 0 83 0 - 3.3-9.0 HB VAL 119 - HA GLU 354 far 0 99 0 - 6.5-9.4 HG2 PRO 58 - HA GLU 54 far 0 100 0 - 7.9-9.2 HB VAL 119 - HA GLU 54 far 0 99 0 - 8.5-13.8 HG2 PRO 58 - HA GLU 354 far 0 100 0 - 8.8-10.9 Violated in 0 structures by 0.00 A. Peak 102 from c13no.peaks (3.83, 2.02, 30.20 ppm; 3.34 A): 1 out of 8 assignments used, quality = 1.00: * HA GLU 54 + QB GLU 54 OK 100 100 100 100 2.3-2.5 2.5=100 HD2 PRO 126 - QB GLU 354 far 0 98 0 - 4.2-14.5 HD3 PRO 98 - QB GLU 54 far 0 100 0 - 5.3-9.4 HD2 PRO 97 - QB GLU 54 far 0 95 0 - 5.5-8.1 QA GLY 128 - QB GLU 354 far 0 99 0 - 6.0-16.3 QA GLY 128 - QB GLU 54 far 0 99 0 - 7.9-22.4 HD3 PRO 58 - QB GLU 54 far 0 90 0 - 8.0-8.9 HD2 PRO 126 - QB GLU 54 far 0 98 0 - 9.0-20.8 Violated in 0 structures by 0.00 A. Peak 103 from c13no.peaks (2.02, 2.02, 30.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLU 54 + QB GLU 54 OK 100 100 - 100 Peak 104 from c13no.peaks (2.26, 2.02, 30.20 ppm; 2.59 A): 1 out of 5 assignments used, quality = 1.00: * QG GLU 54 + QB GLU 54 OK 100 100 100 100 2.0-2.0 2.1=100 HG2 PRO 97 - QB GLU 54 far 0 83 0 - 4.3-9.1 HB VAL 119 - QB GLU 354 far 0 99 0 - 7.9-10.3 HB VAL 119 - QB GLU 54 far 0 99 0 - 9.3-14.1 HG2 PRO 58 - QB GLU 54 far 0 100 0 - 9.3-10.5 Violated in 0 structures by 0.00 A. Peak 105 from c13no.peaks (4.28, 4.28, 53.77 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 55 + HA ALA 55 OK 100 100 - 100 Peak 106 from c13no.peaks (1.43, 4.28, 53.77 ppm; 2.87 A): 1 out of 2 assignments used, quality = 1.00: * QB ALA 55 + HA ALA 55 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 115 - HA ALA 355 far 0 63 0 - 8.5-10.6 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 - 3.5-5.2 HA THR 56 - QB ALA 55 far 0 68 0 - 3.9-4.1 Violated in 0 structures by 0.00 A. Peak 108 from c13no.peaks (1.43, 1.43, 19.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 55 + QB ALA 55 OK 100 100 - 100 Peak 109 from c13no.peaks (4.25, 4.25, 63.14 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA THR 56 + HA THR 56 OK 100 100 - 100 Peak 110 from c13no.peaks (4.29, 4.25, 63.14 ppm; 2.40 A): 0 out of 4 assignments used, quality = 0.00: * HB THR 56 + HA THR 56 far 5 100 5 - 2.5-3.0 HA ALA 55 + HA THR 56 far 0 97 0 - 4.5-4.7 HA ALA 61 + HA THR 56 far 0 68 0 - 5.7-8.7 HB2 SER 111 + HA THR 356 far 0 85 0 - 7.9-12.4 Violated in 20 structures by 0.49 A. Peak 111 from c13no.peaks (1.28, 4.25, 63.14 ppm; 3.05 A): 1 out of 1 assignment used, quality = 0.90: * QG2 THR 56 + HA THR 56 OK 90 100 93 97 1.9-3.2 704=86, 1773/3.0=26, ~2119=19, 5.2/2106=17...(11) Violated in 3 structures by 0.01 A. Peak 112 from c13no.peaks (4.25, 4.29, 69.72 ppm; 3.07 A increased from 2.59 A): 1 out of 4 assignments used, quality = 1.00: * HA THR 56 + HB THR 56 OK 100 100 100 100 2.5-3.0 3.0=100 HA GLU 53 - HB THR 56 far 0 83 0 - 3.7-6.7 HA ALA 117 - HB THR 356 far 0 96 0 - 4.8-5.8 HA ALA 55 - HB THR 56 far 0 68 0 - 5.3-6.1 Violated in 0 structures by 0.00 A. Peak 113 from c13no.peaks (4.29, 4.29, 69.72 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB THR 56 + HB THR 56 OK 100 100 - 100 Peak 114 from c13no.peaks (1.28, 4.29, 69.72 ppm; 2.94 A): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 56 + HB THR 56 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 115 from c13no.peaks (4.61, 4.61, 66.09 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 58 + HA PRO 58 OK 100 100 - 100 Peak 116 from c13no.peaks (2.39, 4.61, 66.09 ppm; 4.17 A): 2 out of 5 assignments used, quality = 1.00: * HB2 PRO 58 + HA PRO 58 OK 100 100 100 100 2.3-2.7 2.3=100 HB2 PRO 58 + HA PRO 358 OK 37 100 38 100 3.7-5.6 121/2.3=38, 2.3/2159=32, 122/3.8=29, ~121=26...(29) HG2 GLU 60 - HA PRO 58 far 5 95 5 - 3.6-7.9 HG2 GLN 101 - HA PRO 58 far 0 85 0 - 6.3-8.5 HG2 GLU 60 - HA PRO 358 far 0 95 0 - 8.1-13.5 Violated in 0 structures by 0.00 A. Peak 117 from c13no.peaks (2.07, 4.61, 66.09 ppm; 4.24 A): 1 out of 9 assignments used, quality = 1.00: * HB3 PRO 58 + HA PRO 58 OK 100 100 100 100 2.3-2.7 2.3=100 HB3 PRO 58 - HA PRO 358 far 18 100 18 - 3.8-5.6 HG3 PRO 97 - HA PRO 58 far 0 71 0 - 5.1-7.9 HB2 GLN 101 - HA PRO 58 far 0 87 0 - 6.3-8.1 HB2 PRO 112 - HA PRO 358 far 0 76 0 - 6.9-10.0 HG3 GLN 101 - HA PRO 58 far 0 78 0 - 7.4-10.2 QB GLU 99 - HA PRO 58 far 0 60 0 - 8.4-11.5 HB2 PRO 112 - HA PRO 58 far 0 76 0 - 8.5-9.8 HG3 PRO 97 - HA PRO 358 far 0 71 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 118 from c13no.peaks (2.19, 4.61, 66.09 ppm; 4.85 A): 2 out of 3 assignments used, quality = 1.00: * HG3 PRO 58 + HA PRO 58 OK 100 100 100 100 3.9-4.0 3.8=100 HG3 PRO 58 + HA PRO 358 OK 87 100 88 99 4.1-5.1 1.8/2159=44, ~122=36, ~8255=33, ~126=31...(20) HG3 GLU 113 - HA PRO 358 far 0 60 0 - 8.2-10.5 Violated in 0 structures by 0.00 A. Peak 119 from c13no.peaks (4.61, 2.39, 33.13 ppm; 4.02 A): 2 out of 2 assignments used, quality = 1.00: * HA PRO 58 + HB2 PRO 58 OK 100 100 100 100 2.3-2.7 2.3=100 HA PRO 58 + HB2 PRO 358 OK 27 100 28 99 3.7-5.6 2.3/121=36, 2159/2.3=29, 3.8/122=28, 116=24...(27) 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): 2 out of 10 assignments used, quality = 1.00: * HB3 PRO 58 + HB2 PRO 58 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PRO 58 + HB2 PRO 358 OK 76 100 78 98 1.5-4.2 124=40, 2.3/122=28, 126/2.3=25, ~124=17...(33) HG3 PRO 97 - HB2 PRO 58 far 0 71 0 - 5.3-8.3 HB2 GLN 101 - HB2 PRO 58 far 0 87 0 - 6.8-8.9 HB2 PRO 112 - HB2 PRO 358 far 0 76 0 - 7.7-10.9 HG3 PRO 97 - HB2 PRO 358 far 0 71 0 - 7.8-9.0 HB2 PRO 112 - HB2 PRO 58 far 0 76 0 - 8.2-10.0 QB GLU 99 - HB2 PRO 58 far 0 60 0 - 8.3-11.6 HG3 GLN 101 - HB2 PRO 58 far 0 78 0 - 8.3-10.9 HB2 GLN 101 - HB2 PRO 358 far 0 87 0 - 9.3-11.0 Violated in 0 structures by 0.00 A. Peak 122 from c13no.peaks (2.26, 2.39, 33.13 ppm; 3.49 A): 2 out of 8 assignments used, quality = 1.00: * HG2 PRO 58 + HB2 PRO 58 OK 100 100 100 100 2.3-3.0 2.3=100 HG2 PRO 58 + HB2 PRO 358 OK 98 100 100 98 1.4-2.7 169/168=34, 126/1.8=32, 2.3/121=30, 2159/2.3=23...(26) HB VAL 119 - HB2 PRO 58 far 0 98 0 - 4.9-7.0 HB VAL 119 - HB2 PRO 358 far 0 98 0 - 5.6-7.5 HG2 PRO 97 - HB2 PRO 58 far 0 76 0 - 6.1-8.9 QG GLU 54 - HB2 PRO 58 far 0 100 0 - 7.1-10.0 HG2 PRO 97 - HB2 PRO 358 far 0 76 0 - 8.4-9.8 QG GLU 54 - HB2 PRO 358 far 0 100 0 - 8.9-11.3 Violated in 0 structures by 0.00 A. Peak 123 from c13no.peaks (4.61, 2.07, 33.13 ppm; 3.94 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 58 + HB3 PRO 58 OK 100 100 100 100 2.3-2.7 2.3=100 HA PRO 58 - HB3 PRO 358 far 8 100 8 - 3.8-5.6 Violated in 0 structures by 0.00 A. Peak 124 from c13no.peaks (2.39, 2.07, 33.13 ppm; 3.19 A): 2 out of 6 assignments used, quality = 1.00: * HB2 PRO 58 + HB3 PRO 58 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PRO 58 + HB3 PRO 358 OK 66 100 68 98 1.5-4.2 121=41, 122/2.3=26, 2.3/126=25, ~121=18...(32) HG2 GLU 60 - HB3 PRO 58 far 0 95 0 - 5.0-9.3 HG2 GLU 60 - HB3 PRO 358 far 0 95 0 - 5.6-12.6 HG2 GLN 101 - HB3 PRO 58 far 0 85 0 - 7.3-10.3 HG2 GLN 101 - HB3 PRO 358 far 0 85 0 - 8.7-11.5 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 9 assignments used, quality = 1.00: * HG2 PRO 58 + HB3 PRO 58 OK 100 100 100 100 2.3-3.0 2.3=100 HG2 PRO 58 + HB3 PRO 358 OK 64 100 70 92 1.5-3.7 122/1.8=28, 2.3/121=24, 2159/2.3=17, ~121=14...(24) HB VAL 119 - HB3 PRO 358 far 0 98 0 - 4.8-7.6 HB VAL 119 - HB3 PRO 58 far 0 98 0 - 5.2-8.5 HG2 PRO 97 - HB3 PRO 58 far 0 76 0 - 6.0-10.5 QG GLU 54 - HB3 PRO 58 far 0 100 0 - 7.2-10.9 HG2 PRO 97 - HB3 PRO 358 far 0 76 0 - 8.4-9.9 QG GLU 54 - HB3 PRO 358 far 0 100 0 - 8.5-12.0 HB2 GLN 64 - HB3 PRO 58 far 0 78 0 - 9.6-14.1 Violated in 0 structures by 0.00 A. Peak 127 from c13no.peaks (3.96, 3.96, 60.16 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLN 59 + HA GLN 59 OK 100 100 - 100 HA ARG 46 + HA ARG 46 OK 34 34 - 100 Peak 128 from c13no.peaks (2.11, 3.96, 60.16 ppm; 3.15 A): 3 out of 13 assignments used, quality = 1.00: * QB GLN 59 + HA GLN 59 OK 100 100 100 100 2.1-2.4 2.5=100 QB GLN 59 + HA GLN 359 OK 21 100 35 60 1.4-5.4 130=16, 2.5/1316=13, 837/2209=9, 8210/8214=7...(16) HB2 PRO 112 + HA GLN 359 OK 20 96 35 60 2.3-6.6 3752/8214=28, 3792/2290=14, 8265/2290=12, 486=6...(12) HB2 PRO 112 - HA GLN 59 far 0 96 0 - 5.2-8.8 HB2 GLU 60 - HA GLN 59 far 0 90 0 - 5.2-6.0 HB2 GLU 60 - HA GLN 359 far 0 90 0 - 6.3-9.3 QB GLU 114 - HA GLN 359 far 0 100 0 - 7.8-11.7 QB GLU 67 - HA GLN 59 far 0 96 0 - 8.7-13.3 HG2 PRO 109 - HA GLN 359 far 0 100 0 - 8.7-13.2 HB2 LEU 118 - HA GLN 359 far 0 97 0 - 9.0-12.6 QG GLU 90 - HA ARG 46 far 0 27 0 - 9.2-14.7 HG3 PRO 97 - HA GLN 59 far 0 97 0 - 9.4-12.6 QB GLU 67 - HA ARG 46 far 0 52 0 - 9.9-11.8 Violated in 0 structures by 0.00 A. Peak 129 from c13no.peaks (2.50, 3.96, 60.16 ppm; 4.16 A increased from 3.70 A): 1 out of 6 assignments used, quality = 1.00: * HG2 GLN 59 + HA GLN 59 OK 100 100 100 100 2.9-4.2 3.7=100 HG2 GLN 59 - HA GLN 359 poor 19 100 28 67 2.3-6.1 1.8/1316=25, 2.5/130=13, 2204=13, 2276/2290=12...(10) HG3 GLN 64 - HA GLN 59 far 0 83 0 - 6.5-10.1 HG3 GLN 64 - HA ARG 46 far 0 41 0 - 7.3-11.5 HG3 GLN 64 - HA GLN 359 far 0 83 0 - 8.9-12.5 HB3 CYS 69 - HA ARG 46 far 0 56 0 - 9.8-11.8 Violated in 2 structures by 0.00 A. Peak 130 from c13no.peaks (3.96, 2.11, 27.41 ppm; 3.14 A): 2 out of 11 assignments used, quality = 1.00: * HA GLN 59 + QB GLN 59 OK 100 100 100 100 2.1-2.4 2.5=100 HA GLN 59 + QB GLN 359 OK 21 100 35 59 1.4-5.4 128=15, 1316/2.5=13, 2209/837=9, 2215/2214=7...(16) HA PRO 112 - QB GLN 359 poor 12 73 35 45 1.5-5.2 484=7, 2.3/1041=6, 3746/8210=6, 3742/1685=6...(15) HA ALA 115 - QB GLN 359 far 0 85 0 - 4.2-8.2 HA PRO 112 - QB GLN 59 far 0 73 0 - 5.0-11.4 HA LEU 89 - QB GLN 359 far 0 83 0 - 5.2-7.9 HA GLN 91 - QB GLN 359 far 0 93 0 - 7.9-9.3 HA LEU 89 - QB GLN 59 far 0 83 0 - 8.3-12.8 QA GLY 121 - QB GLN 359 far 0 81 0 - 8.9-12.4 HA GLN 105 - QB GLN 359 far 0 87 0 - 9.3-13.0 HA ALA 115 - QB GLN 59 far 0 85 0 - 9.3-13.9 Violated in 0 structures by 0.00 A. Peak 131 from c13no.peaks (2.11, 2.11, 27.41 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLN 59 + QB GLN 59 OK 100 100 - 100 Peak 132 from c13no.peaks (2.50, 2.11, 27.41 ppm; 3.16 A): 1 out of 4 assignments used, quality = 1.00: * HG2 GLN 59 + QB GLN 59 OK 100 100 100 100 2.1-2.5 2.5=100 HG2 GLN 59 - QB GLN 359 far 0 100 0 - 3.7-7.3 HG3 GLN 64 - QB GLN 59 far 0 83 0 - 5.6-9.9 HG3 GLN 64 - QB GLN 359 far 0 83 0 - 7.4-13.2 Violated in 0 structures by 0.00 A. Peak 133 from c13no.peaks (4.22, 4.22, 59.32 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLU 60 + HA GLU 60 OK 100 100 - 100 HA GLU 67 + HA GLU 67 OK 85 85 - 100 Peak 134 from c13no.peaks (2.12, 4.22, 59.32 ppm; 2.87 A): 2 out of 20 assignments used, quality = 0.96: QB GLU 67 + HA GLU 67 OK 90 90 100 100 2.1-2.2 2.5=100 * HB2 GLU 60 + HA GLU 60 OK 57 100 58 99 2.4-3.0 3.0=88, 2250/3.0=40, 138/3.7=34, 2249/3.6=25...(15) HB2 PRO 112 - HA GLU 360 poor 19 63 30 - 1.4-5.1 QB GLN 59 - HA GLU 60 far 0 90 0 - 3.7-4.1 QB GLU 85 - HA GLU 367 far 0 91 0 - 3.7-6.0 QB GLN 71 - HA GLU 67 far 0 79 0 - 4.4-6.3 HB3 GLN 64 - HA GLU 60 far 0 92 0 - 4.5-8.5 QB GLN 59 - HA GLU 360 far 0 90 0 - 5.1-9.7 QB GLU 114 - HA GLU 360 far 0 96 0 - 5.9-7.6 QG GLU 53 - HA GLU 60 far 0 65 0 - 6.5-8.4 HB3 GLN 64 - HA GLU 67 far 0 79 0 - 6.6-7.6 QB GLU 67 - HA GLU 60 far 0 100 0 - 7.5-10.7 HG3 MET 83 - HA GLU 367 far 0 61 0 - 7.8-9.5 HB2 PRO 112 - HA GLU 60 far 0 63 0 - 8.7-12.2 HG2 PRO 109 - HA GLU 360 far 0 83 0 - 8.9-10.9 QB GLU 85 - HA GLU 360 far 0 100 0 - 9.0-12.0 HB2 PRO 112 - HA GLU 367 far 0 52 0 - 9.0-11.9 QG GLU 90 - HA GLU 367 far 0 81 0 - 9.4-12.8 HB2 LEU 118 - HA GLU 360 far 0 100 0 - 9.4-10.5 QG GLU 90 - HA GLU 360 far 0 93 0 - 9.7-13.3 Violated in 0 structures by 0.00 A. Peak 135 from c13no.peaks (2.41, 4.22, 59.32 ppm; 3.93 A increased from 3.49 A): 1 out of 6 assignments used, quality = 0.95: * HG2 GLU 60 + HA GLU 60 OK 95 100 95 100 2.1-4.0 3.7=100 HG2 GLU 85 - HA GLU 367 far 0 78 0 - 4.4-7.8 HB2 PRO 58 - HA GLU 60 far 0 95 0 - 6.8-8.6 HB2 PRO 58 - HA GLU 360 far 0 95 0 - 6.8-11.1 HG2 GLU 81 - HA GLU 367 far 0 85 0 - 7.1-9.5 HG2 GLU 114 - HA GLU 360 far 0 90 0 - 7.3-8.9 Violated in 3 structures by 0.01 A. Peak 136 from c13no.peaks (4.22, 2.12, 29.34 ppm; 2.96 A): 2 out of 8 assignments used, quality = 1.00: * HA GLU 60 + HB2 GLU 60 OK 100 100 100 100 2.4-3.0 3.0=96, 3.0/2250=43, 3.7/138=36, 3.6/2249=27...(15) HA GLU 67 + QB GLU 67 OK 93 93 100 100 2.1-2.2 2.5=100 HA2 GLY 57 - HB2 GLU 60 poor 18 92 50 39 2.3-4.8 5.7/2236=13, 2.9/823=10, 831/7.0=7, ~822=7...(7) HA ALA 117 - HB2 GLU 360 far 0 87 0 - 4.1-5.4 HA GLU 60 - HB3 GLN 64 far 0 56 0 - 4.5-8.5 HA GLU 53 - HB2 GLU 60 far 0 97 0 - 6.4-8.6 HA GLU 67 - HB3 GLN 64 far 0 51 0 - 6.6-7.6 HA GLU 60 - QB GLU 67 far 0 98 0 - 7.5-10.7 Violated in 0 structures by 0.00 A. Peak 137 from c13no.peaks (2.12, 2.12, 29.34 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 GLU 60 + HB2 GLU 60 OK 100 100 - 100 QB GLU 67 + QB GLU 67 OK 97 97 - 100 HB3 GLN 64 + HB3 GLN 64 OK 47 47 - 100 Peak 138 from c13no.peaks (2.41, 2.12, 29.34 ppm; 2.92 A increased from 2.74 A): 1 out of 11 assignments used, quality = 0.98: * HG2 GLU 60 + HB2 GLU 60 OK 98 100 100 98 2.2-3.0 3.0=91, 298/1.8=28, 2231/2236=25, 2245/2250=23...(12) HG2 GLU 85 - QB GLU 367 far 0 86 0 - 3.2-7.1 HG2 GLU 60 - HB3 GLN 64 far 0 56 0 - 5.2-9.8 HG2 GLU 81 - QB GLU 367 far 0 93 0 - 5.6-8.8 HB2 PRO 58 - HB2 GLU 60 far 0 95 0 - 5.6-7.8 HB2 PRO 58 - HB2 GLU 360 far 0 95 0 - 6.4-10.0 HG2 GLU 114 - HB2 GLU 360 far 0 90 0 - 7.7-10.7 HG2 GLU 60 - QB GLU 67 far 0 98 0 - 8.2-12.0 HG2 GLU 85 - HB3 GLN 364 far 0 45 0 - 9.0-12.8 HG2 GLU 114 - QB GLU 367 far 0 86 0 - 9.1-12.5 HG2 GLU 114 - HB3 GLN 364 far 0 45 0 - 9.6-12.2 Violated in 5 structures by 0.01 A. Peak 139 from c13no.peaks (4.32, 4.32, 55.69 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA ALA 61 + HA ALA 61 OK 100 100 - 100 HA GLN 107 + HA GLN 107 OK 91 91 - 100 HA ARG 108 + HA ARG 108 OK 75 75 - 100 Peak 140 from c13no.peaks (1.89, 4.32, 55.69 ppm; 2.89 A): 1 out of 10 assignments used, quality = 1.00: * QB ALA 61 + HA ALA 61 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 GLU 113 - HA ALA 361 far 0 71 0 - 4.4-7.9 HB3 PRO 109 - HA ARG 108 far 0 72 0 - 5.5-5.8 HB3 ARG 103 - HA GLN 107 far 0 69 0 - 5.7-9.1 HG LEU 96 - HA ALA 61 far 0 85 0 - 6.9-10.8 HB3 PRO 112 - HA ALA 361 far 0 92 0 - 7.1-9.6 HB3 PRO 109 - HA GLN 107 far 0 94 0 - 7.5-8.4 HB3 PRO 112 - HA ALA 61 far 0 92 0 - 7.5-10.0 QB ALA 61 - HA ALA 361 far 0 100 0 - 8.9-11.3 HB3 ARG 103 - HA ARG 108 far 0 49 0 - 9.6-10.8 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 5 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 - 3.6-6.5 HB2 SER 111 - QB ALA 61 far 0 99 0 - 8.7-12.1 HA ALA 61 - QB ALA 361 far 0 100 0 - 8.9-11.3 HB2 SER 111 - QB ALA 361 far 0 99 0 - 9.4-11.2 Violated in 0 structures by 0.00 A. Peak 142 from c13no.peaks (1.89, 1.89, 19.36 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 61 + QB ALA 61 OK 100 100 - 100 Peak 143 from c13no.peaks (3.78, 3.78, 58.45 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA LEU 62 + HA LEU 62 OK 100 100 - 100 HA LEU 45 + HA LEU 45 OK 66 66 - 100 Peak 144 from c13no.peaks (1.75, 3.78, 58.45 ppm; 3.38 A): 2 out of 7 assignments used, quality = 1.00: * HB2 LEU 62 + HA LEU 62 OK 100 100 100 100 2.5-3.0 3.0=100 HB2 LEU 45 + HA LEU 45 OK 82 82 100 100 2.8-3.0 2.9=100 HB2 LEU 62 - HA LEU 362 far 0 100 0 - 3.5-8.4 HG LEU 89 - HA LEU 62 far 0 81 0 - 8.4-11.7 QB LEU 84 - HA LEU 362 far 0 100 0 - 8.7-10.7 QB LEU 84 - HA LEU 62 far 0 100 0 - 9.4-12.7 HG LEU 89 - HA LEU 362 far 0 81 0 - 9.8-13.8 Violated in 0 structures by 0.00 A. Peak 145 from c13no.peaks (1.39, 3.78, 58.45 ppm; 3.38 A): 2 out of 6 assignments used, quality = 0.94: HB3 LEU 45 + HA LEU 45 OK 82 82 100 100 2.2-2.8 2.9=100 * HG LEU 62 + HA LEU 62 OK 66 100 68 97 2.3-4.2 4.3=50, 2.1/779=46, 2300/3.0=39, 150/3.0=24...(17) HG LEU 62 - HA LEU 362 far 0 100 0 - 4.1-6.4 QB ALA 115 - HA LEU 62 far 0 96 0 - 6.8-8.4 HB3 LEU 93 - HA LEU 62 far 0 73 0 - 7.4-9.1 QB ALA 115 - HA LEU 362 far 0 96 0 - 8.8-10.2 Violated in 0 structures by 0.00 A. Peak 146 from c13no.peaks (0.48, 3.78, 58.45 ppm; 4.19 A): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 62 + HA LEU 62 OK 100 100 100 100 3.0-4.1 3.9=100 QD1 LEU 62 + HA LEU 362 OK 74 100 75 99 3.2-5.0 778=39, 889/3.0=35, 2273/2.9=33, 8311/3.6=32...(20) Violated in 0 structures by 0.00 A. Peak 147 from c13no.peaks (0.29, 3.78, 58.45 ppm; 3.49 A): 2 out of 3 assignments used, quality = 0.87: * QD2 LEU 62 + HA LEU 62 OK 82 100 83 100 2.2-3.6 779=72, 2.1/145=31, 8209/4.9=28, 147/1852=27...(24) QD2 LEU 62 + HA LEU 362 OK 28 100 30 95 3.0-6.0 779=23, 2.1/146=22, 152/2.9=21, 2260/4.0=20...(24) HB3 ARG 44 - HA LEU 45 far 0 79 0 - 3.9-4.8 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 13 assignments used, quality = 1.00: * HA LEU 62 + HB2 LEU 62 OK 100 100 100 100 2.5-3.0 3.0=100 HA LEU 45 + HB2 LEU 45 OK 86 86 100 100 2.8-3.0 2.9=100 HA LEU 62 - HB2 LEU 362 far 3 100 3 - 3.5-8.4 HD3 PRO 112 - HB2 LEU 62 far 0 71 0 - 5.4-8.9 HA LEU 93 - HB2 LEU 62 far 0 60 0 - 6.0-9.8 HA GLU 113 - HB2 LEU 362 far 0 89 0 - 6.0-8.9 HA2 GLY 94 - HB2 LEU 62 far 0 73 0 - 6.2-10.1 HD3 PRO 112 - HB2 LEU 362 far 0 71 0 - 6.6-11.5 HA ARG 66 - HB2 LEU 362 far 0 85 0 - 6.6-11.0 HA3 GLY 94 - HB2 LEU 62 far 0 99 0 - 6.7-10.7 HA ARG 66 - HB2 LEU 62 far 0 85 0 - 6.8-9.4 HA GLU 113 - HB2 LEU 62 far 0 89 0 - 6.9-9.2 HA LEU 93 - HB2 LEU 362 far 0 60 0 - 9.2-13.1 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): 3 out of 6 assignments used, quality = 1.00: HB3 LEU 45 + HB2 LEU 45 OK 100 100 100 100 1.8-1.8 1.8=100 * HG LEU 62 + HB2 LEU 62 OK 80 100 83 96 2.3-3.0 3.0=90, 2300/883=21, 145/3.0=17, ~779=13...(11) HG LEU 62 + HB2 LEU 362 OK 22 100 25 88 1.3-6.5 2.1/2273=19, 2.1/152=16, 2272/3.1=14, 2281=13...(26) QB ALA 115 - HB2 LEU 62 far 0 96 0 - 5.5-8.2 HB3 LEU 93 - HB2 LEU 62 far 0 73 0 - 7.0-11.0 QB ALA 115 - HB2 LEU 362 far 0 96 0 - 7.3-10.2 Violated in 0 structures by 0.00 A. Peak 151 from c13no.peaks (0.48, 1.75, 42.19 ppm; 3.78 A): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 62 + HB2 LEU 62 OK 100 100 100 100 1.9-2.4 3.1=100 QD1 LEU 62 + HB2 LEU 362 OK 87 100 88 99 1.4-4.2 2273=43, 770/1.8=32, 2269/3.1=31, 2.1/152=29...(30) Violated in 0 structures by 0.00 A. Peak 152 from c13no.peaks (0.29, 1.75, 42.19 ppm; 3.90 A): 2 out of 3 assignments used, quality = 1.00: * QD2 LEU 62 + HB2 LEU 62 OK 100 100 100 100 2.5-3.2 3.1=100 QD2 LEU 62 + HB2 LEU 362 OK 77 100 78 99 1.2-4.3 2.1/151=34, 2260/3.1=32, 780=31, 2284/1.8=28...(31) HB3 ARG 44 - HB2 LEU 45 far 0 98 0 - 4.6-6.4 Violated in 0 structures by 0.00 A. Peak 153 from c13no.peaks (4.10, 4.10, 55.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 63 + HA ALA 63 OK 100 100 - 100 Peak 154 from c13no.peaks (1.55, 4.10, 55.75 ppm; 2.89 A): 1 out of 4 assignments used, quality = 1.00: * QB ALA 63 + HA ALA 63 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 63 - HA ALA 363 far 0 100 0 - 5.3-8.7 QB ALA 117 - HA ALA 363 far 0 65 0 - 8.7-10.6 HG3 ARG 70 - HA ALA 63 far 0 81 0 - 9.1-12.9 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 15 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 far 8 55 15 - 2.4-3.5 HA GLN 64 - QB ALA 63 far 0 85 0 - 3.5-3.7 HA GLU 85 - QB ALA 363 far 0 63 0 - 5.0-7.4 HA ALA 63 - QB ALA 363 far 0 100 0 - 5.3-8.7 HA GLU 114 - QB ALA 363 far 0 93 0 - 5.8-7.5 HA TYR 52 - QB ALA 417 far 0 64 0 - 5.8-7.5 HD2 PRO 58 - QB ALA 417 far 0 59 0 - 5.9-7.5 HA TYR 52 - QB ALA 63 far 0 100 0 - 6.5-7.5 HD2 PRO 58 - QB ALA 63 far 0 97 0 - 7.5-9.2 HA ALA 63 - QB ALA 417 far 0 64 0 - 8.7-10.6 HA GLN 64 - QB ALA 363 far 0 85 0 - 9.1-11.8 HA GLN 64 - QB ALA 417 far 0 48 0 - 9.3-10.6 HD2 PRO 58 - QB ALA 363 far 0 97 0 - 9.3-11.9 HA TYR 52 - QB ALA 363 far 0 100 0 - 9.4-11.7 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 12 assignments used, quality = 1.00: * HB2 GLN 64 + HA GLN 64 OK 100 100 100 100 2.5-3.0 3.0=100 HB2 LEU 89 - HA GLN 364 far 0 89 0 - 4.0-8.9 HG3 GLU 67 - HA GLN 64 far 0 60 0 - 4.2-5.9 HG2 PRO 58 - HA TYR 52 far 0 48 0 - 5.9-7.1 HG2 PRO 58 - HA TYR 352 far 0 48 0 - 6.5-7.8 HG2 PRO 97 - HA TYR 52 far 0 71 0 - 6.6-8.2 QG GLU 54 - HA TYR 52 far 0 53 0 - 7.0-7.8 HB VAL 119 - HA TYR 352 far 0 62 0 - 7.1-10.5 HG3 GLU 114 - HA GLN 364 far 0 95 0 - 7.4-10.7 HG3 GLU 85 - HA GLN 364 far 0 73 0 - 8.0-10.6 HB2 GLN 64 - HA TYR 52 far 0 71 0 - 8.4-9.9 HB VAL 119 - HA TYR 52 far 0 62 0 - 8.6-10.7 Violated in 0 structures by 0.00 A. Peak 159 from c13no.peaks (2.73, 4.12, 59.24 ppm; 3.56 A): 1 out of 5 assignments used, quality = 0.92: * HG2 GLN 64 + HA GLN 64 OK 92 100 93 100 2.5-3.8 1337=95, 3.0/1340=58, 907/3.0=57, ~2334=37...(16) HB3 ASP 120 - HA TYR 352 far 0 68 0 - 6.8-8.8 HG2 GLN 64 - HA TYR 52 far 0 71 0 - 7.5-9.6 HG2 GLN 71 - HA GLN 64 far 0 83 0 - 8.5-9.7 HA ARG 44 - HA GLN 64 far 0 99 0 - 9.8-11.6 Violated in 1 structures by 0.02 A. Peak 160 from c13no.peaks (4.12, 2.28, 29.07 ppm; 3.71 A): 1 out of 6 assignments used, quality = 1.00: * HA GLN 64 + HB2 GLN 64 OK 100 100 100 100 2.5-3.0 3.0=100 HA PHE 50 - HB2 GLN 64 far 0 81 0 - 4.1-6.0 HA ALA 63 - HB2 GLN 64 far 0 85 0 - 5.5-6.2 HD2 PRO 112 - HB2 GLN 364 far 0 95 0 - 5.5-9.5 HA TYR 52 - HB2 GLN 64 far 0 85 0 - 8.4-9.9 HA ALA 63 - HB2 GLN 364 far 0 85 0 - 9.8-12.3 Violated in 0 structures by 0.00 A. Peak 161 from c13no.peaks (2.28, 2.28, 29.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 GLN 64 + HB2 GLN 64 OK 100 100 - 100 Peak 162 from c13no.peaks (2.73, 2.28, 29.07 ppm; 3.75 A): 1 out of 3 assignments used, quality = 1.00: * HG2 GLN 64 + HB2 GLN 64 OK 100 100 100 100 2.3-3.0 3.0=100 HA ARG 44 - HB2 GLN 64 far 0 99 0 - 8.7-11.7 HG2 GLN 71 - HB2 GLN 64 far 0 83 0 - 9.3-11.4 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 4 assignments used, quality = 1.00: * HB2 LEU 65 + HA LEU 65 OK 100 100 100 100 2.2-2.3 3.0=100 QB ARG 46 - HA LEU 65 far 0 78 0 - 5.9-6.9 HB3 GLU 113 - HA LEU 365 far 0 63 0 - 7.6-10.8 HB2 LEU 93 - HA LEU 65 far 0 90 0 - 9.5-11.4 Violated in 0 structures by 0.00 A. Peak 165 from c13no.peaks (1.35, 3.92, 58.51 ppm; 4.03 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LEU 65 + HA LEU 65 OK 100 100 100 100 2.4-2.8 3.0=100 HB3 LEU 86 - HA LEU 65 far 0 97 0 - 8.7-12.8 HB3 LEU 89 - HA LEU 65 far 0 90 0 - 9.1-11.9 HB3 LEU 89 - HA LEU 365 far 0 90 0 - 9.1-12.0 Violated in 0 structures by 0.00 A. Peak 166 from c13no.peaks (0.98, 3.92, 58.51 ppm; 4.38 A increased from 3.89 A): 2 out of 5 assignments used, quality = 1.00: * HG LEU 65 + HA LEU 65 OK 100 100 100 100 3.4-4.2 3.7=100 QD2 LEU 68 + HA LEU 65 OK 32 98 35 94 4.2-5.2 2.1/2378=86, 2530/2386=35, 2463/5.8=10, 980/966=9...(6) QD2 LEU 87 - HA LEU 365 far 0 76 0 - 5.8-7.5 QD2 LEU 87 - HA LEU 65 far 0 76 0 - 6.4-8.2 Violated in 0 structures by 0.00 A. Peak 167 from c13no.peaks (0.75, 3.92, 58.51 ppm; 4.21 A increased from 3.74 A): 1 out of 9 assignments used, quality = 1.00: * QD1 LEU 65 + HA LEU 65 OK 100 100 100 100 3.0-4.1 4.0=100 QD1 LEU 87 - HA LEU 65 far 0 93 0 - 4.9-8.9 QD1 LEU 84 - HA LEU 365 far 0 93 0 - 7.4-9.1 QD2 LEU 89 - HA LEU 365 far 0 90 0 - 7.4-11.6 QD1 LEU 65 - HA LEU 365 far 0 100 0 - 7.6-9.4 QD1 LEU 87 - HA LEU 365 far 0 93 0 - 7.6-9.4 QD2 LEU 89 - HA LEU 65 far 0 90 0 - 8.6-11.1 QD2 LEU 45 - HA LEU 65 far 0 73 0 - 8.8-10.0 Violated in 0 structures by 0.00 A. Peak 168 from c13no.peaks (0.60, 3.92, 58.51 ppm; 4.03 A increased from 3.58 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 65 + HA LEU 65 OK 100 100 100 100 3.0-4.1 4.0=100 HG2 ARG 44 - HA LEU 65 far 0 99 0 - 6.9-8.8 QD2 LEU 65 - HA LEU 365 far 0 100 0 - 8.5-10.3 Violated in 1 structures by 0.00 A. Peak 169 from c13no.peaks (3.92, 1.95, 44.11 ppm; 4.53 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 65 + HB2 LEU 65 OK 100 100 100 100 2.2-2.3 3.0=100 HA LEU 89 - HB2 LEU 65 far 0 87 0 - 6.3-9.7 HA LEU 89 - HB2 LEU 365 far 0 87 0 - 9.6-11.8 Violated in 0 structures by 0.00 A. Peak 170 from c13no.peaks (1.95, 1.95, 44.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 65 + HB2 LEU 65 OK 100 100 - 100 Peak 171 from c13no.peaks (1.35, 1.95, 44.11 ppm; 3.56 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LEU 65 + HB2 LEU 65 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 89 - HB2 LEU 65 far 0 90 0 - 7.5-10.5 HB3 LEU 93 - HB2 LEU 65 far 0 83 0 - 8.3-9.6 HB3 LEU 86 - HB2 LEU 65 far 0 97 0 - 8.4-12.3 Violated in 0 structures by 0.00 A. Peak 172 from c13no.peaks (0.98, 1.95, 44.11 ppm; 4.14 A): 1 out of 5 assignments used, quality = 1.00: * HG LEU 65 + HB2 LEU 65 OK 100 100 100 100 2.2-2.5 3.0=100 QD2 LEU 68 - HB2 LEU 65 far 0 98 0 - 5.6-7.1 QD2 LEU 87 - HB2 LEU 365 far 0 76 0 - 6.3-8.3 QD2 LEU 87 - HB2 LEU 65 far 0 76 0 - 6.8-8.4 Violated in 0 structures by 0.00 A. Peak 173 from c13no.peaks (0.75, 1.95, 44.11 ppm; 3.89 A): 1 out of 9 assignments used, quality = 1.00: * QD1 LEU 65 + HB2 LEU 65 OK 100 100 100 100 2.4-3.2 3.1=100 QD1 LEU 87 - HB2 LEU 65 far 0 93 0 - 5.5-9.1 QD1 LEU 65 - HB2 LEU 365 far 0 100 0 - 6.7-8.5 QD2 LEU 89 - HB2 LEU 65 far 0 90 0 - 6.9-9.8 QD2 LEU 89 - HB2 LEU 365 far 0 90 0 - 8.1-12.1 QD1 LEU 87 - HB2 LEU 365 far 0 93 0 - 8.3-10.0 QD1 LEU 84 - HB2 LEU 365 far 0 93 0 - 9.0-10.7 QD2 LEU 45 - HB2 LEU 65 far 0 73 0 - 9.2-10.2 Violated in 0 structures by 0.00 A. Peak 174 from c13no.peaks (0.60, 1.95, 44.11 ppm; 4.13 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 65 + HB2 LEU 65 OK 100 100 100 100 2.2-3.2 3.1=100 HG2 ARG 44 - HB2 LEU 65 far 0 99 0 - 6.8-8.9 QD2 LEU 65 - HB2 LEU 365 far 0 100 0 - 7.5-9.4 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 3 assignments used, quality = 1.00: * HA LEU 65 + HB3 LEU 65 OK 100 100 100 100 2.4-2.8 3.0=100 HA LEU 89 - HB3 LEU 65 far 0 87 0 - 6.3-8.8 HA LEU 89 - HB3 LEU 365 far 0 87 0 - 9.0-11.5 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 - 7.4-9.1 HB3 GLU 113 - HB3 LEU 365 far 0 63 0 - 8.5-11.9 HB2 LEU 93 - HB3 LEU 65 far 0 90 0 - 8.6-9.6 Violated in 0 structures by 0.00 A. Peak 177 from c13no.peaks (1.35, 1.35, 44.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 65 + HB3 LEU 65 OK 100 100 - 100 Peak 178 from c13no.peaks (0.98, 1.35, 44.11 ppm; 4.09 A): 1 out of 6 assignments used, quality = 1.00: * HG LEU 65 + HB3 LEU 65 OK 100 100 100 100 2.5-3.0 3.0=100 QD2 LEU 87 - HB3 LEU 365 far 0 76 0 - 4.9-7.2 QD2 LEU 87 - HB3 LEU 65 far 0 76 0 - 5.3-7.2 QD2 LEU 68 - HB3 LEU 65 far 0 98 0 - 6.0-7.2 HG LEU 65 - HB3 LEU 365 far 0 100 0 - 8.8-11.4 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 10 assignments used, quality = 1.00: * QD1 LEU 65 + HB3 LEU 65 OK 100 100 100 100 1.9-3.1 3.1=100 QD1 LEU 87 - HB3 LEU 65 far 0 93 0 - 4.1-7.7 QD1 LEU 65 - HB3 LEU 365 far 0 100 0 - 5.6-8.1 QD1 LEU 87 - HB3 LEU 365 far 0 93 0 - 6.8-9.2 QD2 LEU 89 - HB3 LEU 65 far 0 90 0 - 7.2-9.1 QD2 LEU 89 - HB3 LEU 365 far 0 90 0 - 7.9-11.7 QD1 LEU 84 - HB3 LEU 365 far 0 93 0 - 8.1-9.9 QD1 LEU 84 - HB3 LEU 65 far 0 93 0 - 9.2-12.0 QD2 LEU 45 - HB3 LEU 65 far 0 73 0 - 9.4-11.1 Violated in 0 structures by 0.00 A. Peak 180 from c13no.peaks (0.60, 1.35, 44.11 ppm; 3.94 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 65 + HB3 LEU 65 OK 100 100 100 100 1.9-3.2 3.1=100 QD2 LEU 65 - HB3 LEU 365 far 0 100 0 - 6.2-8.8 HG2 ARG 44 - HB3 LEU 65 far 0 99 0 - 6.6-9.6 Violated in 0 structures by 0.00 A. Peak 181 from c13no.peaks (3.80, 3.80, 60.81 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ARG 66 + HA ARG 66 OK 100 100 - 100 HA GLU 113 + HA GLU 113 OK 58 58 - 100 Peak 182 from c13no.peaks (1.86, 3.80, 60.81 ppm; 3.15 A): 1 out of 10 assignments used, quality = 1.00: * QB ARG 66 + HA ARG 66 OK 100 100 100 100 2.1-2.2 2.5=100 QB ARG 66 - HA ARG 366 far 0 100 0 - 3.5-5.3 HG2 GLN 91 - HA ARG 66 far 0 76 0 - 4.6-6.8 HB3 PRO 109 - HA GLU 113 far 0 34 0 - 6.6-8.0 QB ARG 66 - HA GLU 413 far 0 58 0 - 7.4-10.1 HG2 GLN 91 - HA ARG 366 far 0 76 0 - 7.4-10.6 HG LEU 96 - HA GLU 113 far 0 50 0 - 8.0-11.1 HG2 GLN 91 - HA GLU 413 far 0 37 0 - 8.6-11.6 HG2 GLN 91 - HA GLU 113 far 0 37 0 - 9.3-12.2 HB2 LYS 80 - HA ARG 366 far 0 96 0 - 9.4-12.2 Violated in 0 structures by 0.00 A. Peak 183 from c13no.peaks (1.59, 3.80, 60.81 ppm; 3.85 A): 1 out of 12 assignments used, quality = 1.00: * QG ARG 66 + HA ARG 66 OK 100 100 100 100 3.1-3.4 3.4=100 QG ARG 66 - HA ARG 366 far 0 100 0 - 4.0-7.4 QB ALA 95 - HA GLU 113 far 0 40 0 - 5.8-8.3 QB ALA 95 - HA GLU 413 far 0 40 0 - 6.0-7.7 QG ARG 66 - HA GLU 413 far 0 58 0 - 6.4-9.6 QB ALA 43 - HA ARG 66 far 0 87 0 - 6.7-8.9 QG ARG 48 - HA ARG 66 far 0 65 0 - 7.0-10.8 QB ALA 95 - HA ARG 66 far 0 81 0 - 8.5-9.8 QB ALA 95 - HA ARG 366 far 0 81 0 - 9.6-11.5 QG ARG 74 - HA ARG 66 far 0 100 0 - 9.6-11.3 Violated in 0 structures by 0.00 A. Peak 184 from c13no.peaks (3.09, 3.80, 60.81 ppm; 4.75 A): 1 out of 8 assignments used, quality = 1.00: * HD2 ARG 66 + HA ARG 66 OK 100 100 100 100 3.7-4.7 1290=73, 1.8/1289=68, 2441/3.0=62, 949/3.6=53...(14) HD2 ARG 66 - HA ARG 366 far 3 100 3 - 4.7-8.3 HA CYS 69 - HA ARG 66 far 0 65 0 - 4.9-6.7 HB2 PHE 92 - HA GLU 113 far 0 50 0 - 5.5-7.2 HD2 ARG 66 - HA GLU 413 far 0 58 0 - 6.5-11.5 HB2 PHE 92 - HA ARG 366 far 0 95 0 - 7.6-11.9 HB2 PHE 92 - HA ARG 66 far 0 95 0 - 7.8-10.3 HA CYS 69 - HA ARG 366 far 0 65 0 - 9.3-11.8 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 8 assignments used, quality = 1.00: * HA ARG 66 + QB ARG 66 OK 100 100 100 100 2.1-2.2 2.5=100 HA ARG 66 - QB ARG 366 far 10 100 10 - 3.5-5.3 HA LEU 62 - QB ARG 66 far 0 85 0 - 4.5-6.7 HA LEU 62 - QB ARG 366 far 0 85 0 - 4.8-7.6 HD3 PRO 112 - QB ARG 366 far 0 99 0 - 4.9-8.5 HA GLU 113 - QB ARG 366 far 0 100 0 - 7.4-10.1 HD3 PRO 112 - QB ARG 66 far 0 99 0 - 7.8-10.2 HA LYS 80 - QB ARG 366 far 0 97 0 - 8.3-10.3 Violated in 0 structures by 0.00 A. Peak 186 from c13no.peaks (1.86, 1.86, 30.54 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ARG 66 + QB ARG 66 OK 100 100 - 100 Peak 187 from c13no.peaks (1.59, 1.86, 30.54 ppm; 3.17 A): 1 out of 12 assignments used, quality = 1.00: * QG ARG 66 + QB ARG 66 OK 100 100 100 100 2.0-2.0 2.1=100 QG ARG 66 - QB ARG 366 far 0 100 0 - 3.6-6.1 QB ALA 95 - QB ARG 66 far 0 81 0 - 7.0-8.7 QB ALA 95 - QB ARG 366 far 0 81 0 - 7.3-8.7 QG ARG 48 - QB ARG 66 far 0 65 0 - 7.6-10.8 QB ALA 43 - QB ARG 66 far 0 87 0 - 7.6-9.2 QG ARG 48 - QB ARG 366 far 0 65 0 - 8.1-10.6 QG ARG 74 - QB ARG 66 far 0 100 0 - 9.2-11.3 QB ALA 43 - QB ARG 366 far 0 87 0 - 9.4-10.3 QG ARG 74 - QB ARG 366 far 0 100 0 - 9.9-11.1 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 6 assignments used, quality = 1.00: * HD2 ARG 66 + QB ARG 66 OK 100 100 100 100 1.9-2.7 3.2=100 HD2 ARG 66 - QB ARG 366 far 0 100 0 - 4.3-7.9 HB2 PHE 92 - QB ARG 366 far 0 95 0 - 5.2-8.8 HA CYS 69 - QB ARG 66 far 0 65 0 - 6.5-7.8 HB2 PHE 92 - QB ARG 66 far 0 95 0 - 6.6-9.7 HA CYS 69 - QB ARG 366 far 0 65 0 - 7.4-9.1 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 7 assignments used, quality = 1.00: * HG2 GLU 67 + HA GLU 67 OK 100 100 100 100 3.6-3.8 1363=96, 1.8/191=83, 950/3.0=60, 2477/3.6=40...(11) HG3 GLU 60 + HA GLU 60 OK 65 70 93 100 2.3-4.3 3.7=100 HG2 GLU 85 - HA GLU 367 far 0 90 0 - 4.4-7.8 HB2 PRO 58 - HA GLU 60 far 0 72 0 - 6.8-8.6 HB2 PRO 58 - HA GLU 360 far 0 72 0 - 6.8-11.1 HG2 GLU 114 - HA GLU 360 far 0 78 0 - 7.3-8.9 HG2 GLU 67 - HA GLU 60 far 0 91 0 - 8.8-11.3 Violated in 0 structures by 0.00 A. Peak 191 from c13no.peaks (2.25, 4.21, 59.21 ppm; 3.60 A): 1 out of 12 assignments used, quality = 0.92: * HG3 GLU 67 + HA GLU 67 OK 92 100 93 99 3.0-3.7 1364=71, 1.8/1363=62, 2468/3.0=39, ~950=31...(10) HG3 GLU 113 - HA GLU 360 poor 19 47 40 - 2.2-4.9 HB2 GLN 64 - HA GLU 60 far 1 49 3 - 2.9-7.8 HG3 GLU 85 - HA GLU 367 far 0 100 0 - 5.4-8.4 HB2 LEU 89 - HA GLU 367 far 0 96 0 - 5.6-9.1 HG2 PRO 58 - HA GLU 60 far 0 89 0 - 5.9-9.0 HG3 GLU 114 - HA GLU 360 far 0 78 0 - 6.2-8.0 HB2 GLN 64 - HA GLU 67 far 0 60 0 - 7.4-8.2 HB2 LEU 89 - HA GLU 360 far 0 84 0 - 7.4-11.1 HB VAL 119 - HA GLU 360 far 0 78 0 - 7.6-11.1 HG3 GLU 113 - HA GLU 367 far 0 57 0 - 7.6-12.6 HG2 PRO 58 - HA GLU 360 far 0 89 0 - 7.9-10.9 Violated in 3 structures by 0.02 A. Peak 192 from c13no.peaks (4.07, 4.07, 58.02 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 68 + HA LEU 68 OK 100 100 - 100 Peak 193 from c13no.peaks (2.16, 4.07, 58.02 ppm; 3.49 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LEU 68 + HA LEU 68 OK 100 100 100 100 2.5-3.0 3.0=100 QB GLN 71 - HA LEU 68 far 0 78 0 - 4.7-5.8 HB3 GLN 64 - HA LEU 68 far 0 78 0 - 5.1-7.4 Violated in 0 structures by 0.00 A. Peak 194 from c13no.peaks (2.04, 4.07, 58.02 ppm; 3.76 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 68 + HA LEU 68 OK 100 100 100 100 2.5-3.6 3.7=100 HB2 GLU 81 - HA LEU 368 far 0 68 0 - 7.8-10.4 QG PRO 38 - HA LEU 68 far 0 99 0 - 9.8-13.3 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 3.1-3.9 3.9=97, 2.1/809=91, 971/2.9=61, ~2534=33...(10) Violated in 2 structures by 0.00 A. Peak 196 from c13no.peaks (0.97, 4.07, 58.02 ppm; 3.25 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 68 + HA LEU 68 OK 100 100 100 100 1.7-2.7 809=100, 2.1/195=49, 2534/2.9=38, ~971=23...(11) HG LEU 65 - HA LEU 68 far 0 98 0 - 8.1-9.3 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 4 assignments used, quality = 1.00: * HA LEU 68 + HB2 LEU 68 OK 100 100 100 100 2.5-3.0 3.0=100 HA ALA 43 + HB2 LEU 68 OK 32 83 58 67 3.8-7.2 1582/3.1=45, ~1633=40 HA GLU 85 - HB2 LEU 368 far 0 99 0 - 7.8-11.3 HA ALA 42 - HB2 LEU 68 far 0 99 0 - 8.0-11.4 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 4 assignments used, quality = 1.00: * HG LEU 68 + HB2 LEU 68 OK 100 100 100 100 2.2-3.0 3.0=100 QG PRO 38 - HB2 LEU 68 far 0 99 0 - 9.6-14.0 HB2 GLU 81 - HB2 LEU 368 far 0 68 0 - 9.6-12.7 HB2 GLU 113 - HB2 LEU 368 far 0 76 0 - 9.7-13.5 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 1.9-3.1 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 2.1-3.2 3.1=100 HG LEU 65 - HB2 LEU 68 far 0 98 0 - 5.2-8.3 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 2.8-2.9 3.0=100 HD3 ARG 44 - HA CYS 69 far 0 99 0 - 4.5-7.3 HG2 MET 83 - HA CYS 69 far 0 99 0 - 8.6-11.8 HB3 PHE 50 - HA CYS 69 far 0 95 0 - 8.8-10.0 Violated in 0 structures by 0.00 A. Peak 204 from c13no.peaks (2.51, 3.12, 63.60 ppm; 3.97 A): 1 out of 2 assignments used, quality = 1.00: * HB3 CYS 69 + HA CYS 69 OK 100 100 100 100 2.2-2.9 3.0=100 HG3 GLN 64 - HA CYS 69 far 0 68 0 - 7.9-12.3 Violated in 0 structures by 0.00 A. Peak 205 from c13no.peaks (3.12, 2.60, 26.90 ppm; 4.24 A): 1 out of 4 assignments used, quality = 1.00: * HA CYS 69 + HB2 CYS 69 OK 100 100 100 100 2.8-2.9 3.0=100 HD2 ARG 66 - HB2 CYS 69 far 0 65 0 - 5.7-8.5 HD2 ARG 66 - HB2 CYS 369 far 0 65 0 - 6.8-9.5 HB2 PHE 92 - HB2 CYS 69 far 0 93 0 - 9.1-11.5 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 5 assignments used, quality = 1.00: * HB3 CYS 69 + HB2 CYS 69 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLN 64 - HB2 CYS 69 far 0 68 0 - 6.7-12.2 HB3 CYS 69 - HB2 CYS 369 far 0 100 0 - 8.0-12.1 HG2 PRO 112 - HB2 CYS 69 far 0 63 0 - 9.5-12.0 HG2 PRO 112 - HB2 CYS 369 far 0 63 0 - 9.7-12.5 Violated in 0 structures by 0.00 A. Peak 208 from c13no.peaks (3.12, 2.51, 26.90 ppm; 4.19 A): 1 out of 4 assignments used, quality = 1.00: * HA CYS 69 + HB3 CYS 69 OK 100 100 100 100 2.2-2.9 3.0=100 HD2 ARG 66 - HB3 CYS 369 far 0 65 0 - 6.7-9.4 HD2 ARG 66 - HB3 CYS 69 far 0 65 0 - 6.8-9.0 HB2 PHE 92 - HB3 CYS 69 far 0 93 0 - 9.4-11.7 Violated in 0 structures by 0.00 A. Peak 209 from c13no.peaks (2.60, 2.51, 26.90 ppm; 3.44 A): 1 out of 5 assignments used, quality = 1.00: * HB2 CYS 69 + HB3 CYS 69 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 ARG 44 - HB3 CYS 69 far 0 99 0 - 5.0-7.8 HG2 MET 83 - HB3 CYS 69 far 0 99 0 - 7.2-11.0 HB3 PHE 50 - HB3 CYS 69 far 0 95 0 - 7.7-10.4 HB2 CYS 69 - HB3 CYS 369 far 0 100 0 - 8.0-12.1 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 5 assignments used, quality = 1.00: * QB ARG 70 + HA ARG 70 OK 100 100 100 100 2.2-2.5 2.5=100 QG PRO 75 - HA ARG 370 far 2 99 3 - 3.4-4.9 QB ARG 70 - HA ARG 370 far 0 100 0 - 4.4-6.0 QG PRO 75 - HA ARG 70 far 0 99 0 - 6.0-7.9 QB GLU 76 - HA ARG 370 far 0 96 0 - 7.6-9.3 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 7 assignments used, quality = 0.99: * HG3 ARG 70 + HA ARG 70 OK 99 100 100 99 2.2-3.5 3.9=83, 2603/3.0=40, 3.0/214=33, ~2581=32...(12) ?HB3 LEU 73 + HA ARG 70 OK 22 59 80 48 2.4-4.1 997/314=48 HG3 ARG 70 - HA ARG 370 far 3 100 3 - 3.5-7.3 HB3 LEU 68 - HA ARG 70 far 0 95 0 - 7.5-8.7 HB2 ARG 44 - HA ARG 70 far 0 68 0 - 9.4-11.2 HB3 ARG 78 - HA ARG 70 far 0 100 0 - 9.6-11.0 Violated in 0 structures by 0.00 A. Peak 214 from c13no.peaks (3.23, 3.62, 60.59 ppm; 4.65 A increased from 3.72 A): 1 out of 4 assignments used, quality = 0.97: * HD2 ARG 70 + HA ARG 70 OK 97 100 98 100 2.7-4.7 5.2=74, 3.0/213=66, ~989=39, 274/3.6=39...(12) HD2 ARG 70 - HA ARG 370 poor 20 100 30 66 3.5-6.6 2606/314=25, 2578=21, 1.8/2565=17, 1899/1904=14...(7) HA LEU 73 - HA ARG 70 far 0 99 0 - 5.0-5.8 HA LEU 73 - HA ARG 370 far 0 99 0 - 7.6-9.3 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 2 assignments used, quality = 1.00: * HA ARG 70 + QB ARG 70 OK 100 100 100 100 2.2-2.5 2.5=100 HA ARG 70 - QB ARG 370 far 0 100 0 - 4.4-6.0 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 12 assignments used, quality = 1.00: * HG3 ARG 70 + QB ARG 70 OK 100 100 100 100 2.2-2.5 2.5=100 HG3 ARG 70 - QB ARG 370 far 0 100 0 - 4.2-7.5 QB ALA 117 - HB2 GLU 353 far 0 85 0 - 5.5-8.4 HB3 LEU 68 - QB ARG 70 far 0 95 0 - 5.7-7.1 QB ALA 63 - QB ARG 70 far 0 81 0 - 7.5-9.3 HB2 LEU 96 - HB2 GLU 53 far 0 74 0 - 8.4-11.0 HB3 ARG 78 - QB ARG 370 far 0 100 0 - 8.6-10.2 QB ALA 63 - HB2 GLU 53 far 0 64 0 - 8.8-11.3 QB ALA 63 - QB ARG 370 far 0 81 0 - 9.3-11.1 HB2 ARG 44 - QB ARG 70 far 0 68 0 - 9.5-11.0 Violated in 0 structures by 0.00 A. Peak 219 from c13no.peaks (3.98, 3.98, 59.02 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLN 71 + HA GLN 71 OK 100 100 - 100 HA GLN 82 + HA GLN 82 OK 33 33 - 100 Peak 220 from c13no.peaks (2.14, 3.98, 59.02 ppm; 2.92 A): 1 out of 11 assignments used, quality = 1.00: * QB GLN 71 + HA GLN 71 OK 100 100 100 100 2.1-2.2 2.5=100 QB GLU 85 - HA GLN 82 far 5 45 10 - 2.9-4.6 HG3 MET 83 - HA GLN 82 far 0 56 0 - 4.5-7.6 QB GLU 67 - HA GLN 382 far 0 44 0 - 5.4-8.3 HG3 MET 83 - HA GLN 371 far 0 98 0 - 6.4-9.3 QB GLU 67 - HA GLN 71 far 0 85 0 - 6.8-8.6 QG GLU 90 - HA GLN 82 far 0 59 0 - 7.1-11.2 HG3 MET 83 - HA GLN 71 far 0 98 0 - 8.2-11.5 QB GLN 71 - HA GLN 382 far 0 59 0 - 8.4-10.7 HB2 LEU 68 - HA GLN 71 far 0 78 0 - 8.5-9.7 QB GLU 85 - HA GLN 371 far 0 87 0 - 8.8-10.4 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 3 assignments used, quality = 1.00: * HG2 GLN 71 + HA GLN 71 OK 100 100 100 100 3.6-3.8 1355=100, 271/2.9=65, ~272=38, ~2928=37...(7) HG2 GLN 71 - HA GLN 382 far 0 59 0 - 9.4-11.9 HA ARG 44 - HA GLN 71 far 0 65 0 - 9.6-10.6 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 11 assignments used, quality = 1.00: * HA GLN 71 + QB GLN 71 OK 100 100 100 100 2.1-2.2 2.5=100 HD2 PRO 75 - QB GLN 371 far 0 81 0 - 5.7-7.4 HA ARG 46 - HB3 GLN 64 far 0 90 0 - 6.9-10.5 HB3 SER 111 - HB3 GLN 364 far 0 79 0 - 7.8-11.2 HA GLN 59 - HB3 GLN 64 far 0 63 0 - 7.8-11.9 HB3 SER 79 - QB GLN 371 far 0 87 0 - 8.1-10.1 HA GLN 82 - QB GLN 371 far 0 68 0 - 8.4-10.7 HA PRO 112 - HB3 GLN 364 far 0 91 0 - 8.5-10.8 HD2 PRO 75 - QB GLN 71 far 0 81 0 - 8.6-9.5 HA PHE 92 - HB3 GLN 64 far 0 80 0 - 8.6-10.4 HA GLN 91 - HB3 GLN 64 far 0 87 0 - 8.7-11.8 Violated in 0 structures by 0.00 A. Peak 223 from c13no.peaks (2.14, 2.14, 28.91 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB GLN 71 + QB GLN 71 OK 100 100 - 100 HB3 GLN 64 + HB3 GLN 64 OK 91 91 - 100 Peak 224 from c13no.peaks (2.71, 2.14, 28.91 ppm; 3.36 A): 2 out of 5 assignments used, quality = 1.00: * HG2 GLN 71 + QB GLN 71 OK 100 100 100 100 2.3-2.4 2.5=100 HG2 GLN 64 + HB3 GLN 64 OK 70 70 100 100 2.5-3.0 3.0=100 HA ARG 44 - QB GLN 71 far 0 65 0 - 7.8-9.4 HG2 GLN 71 - HB3 GLN 64 far 0 91 0 - 8.6-10.2 HA ARG 44 - HB3 GLN 64 far 0 54 0 - 8.9-11.4 Violated in 0 structures by 0.00 A. Peak 225 from c13no.peaks (4.89, 4.89, 58.02 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA TRP 72 + HA TRP 72 OK 100 100 - 100 Peak 226 from c13no.peaks (3.32, 4.89, 58.02 ppm; 5.23 A): 1 out of 1 assignment used, quality = 1.00: * HB2 TRP 72 + HA TRP 72 OK 100 100 100 100 2.6-2.7 3.0=100 Violated in 0 structures by 0.00 A. Peak 227 from c13no.peaks (2.76, 4.89, 58.02 ppm; 4.08 A): 2 out of 5 assignments used, quality = 1.00: * HB3 TRP 72 + HA TRP 72 OK 100 100 100 100 2.2-2.3 3.0=100 QB PRO 40 + HA TRP 72 OK 28 65 93 47 3.1-4.1 220/4.6=25, 230/3.0=15, ~10=10, 251/6.4=8 HD3 ARG 78 - HA TRP 72 far 0 98 0 - 6.9-12.1 HA ARG 44 - HA TRP 72 far 0 57 0 - 8.9-9.7 HB2 ASP 37 - HA TRP 72 far 0 60 0 - 9.2-13.2 Violated in 0 structures by 0.00 A. Peak 228 from c13no.peaks (4.89, 3.32, 28.49 ppm; 4.53 A): 1 out of 1 assignment used, quality = 1.00: * HA TRP 72 + HB2 TRP 72 OK 100 100 100 100 2.6-2.7 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 5 assignments used, quality = 1.00: * HB3 TRP 72 + HB2 TRP 72 OK 100 100 100 100 1.8-1.8 1.8=100 QB PRO 40 + HB2 TRP 72 OK 30 65 88 53 2.8-4.2 220/3.9=27, 227/3.0=12, ~10=12, 251/5.3=9 HA ARG 44 - HB2 TRP 72 far 0 57 0 - 6.5-7.3 HB2 ASP 37 - HB2 TRP 72 far 0 60 0 - 8.6-13.3 HD3 ARG 78 - HB2 TRP 72 far 0 98 0 - 9.2-14.5 Violated in 0 structures by 0.00 A. Peak 231 from c13no.peaks (4.89, 2.76, 28.49 ppm; 4.29 A): 1 out of 1 assignment used, quality = 1.00: * HA TRP 72 + HB3 TRP 72 OK 100 100 100 100 2.2-2.3 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 4 assignments used, quality = 1.00: * HB2 LEU 73 + HA LEU 73 OK 100 100 100 100 2.2-2.6 2.9=100 ?HB3 LEU 73 + HA LEU 73 OK 91 92 100 99 2.3-2.7 752/3.0=93, 998/3.6=39, 1920/4.1=38, 243/4.1=34...(8) HB2 LEU 73 - HA LEU 373 far 0 100 0 - 9.2-11.7 Violated in 0 structures by 0.00 A. Peak 236 from c13no.peaks (0.79, 3.23, 57.48 ppm; 4.17 A): 2 out of 5 assignments used, quality = 1.00: * HG LEU 73 + HA LEU 73 OK 100 100 100 100 3.4-3.8 4.3=93, 1896/2.9=64, 1936/3.0=62, ~1919=44...(35) ?HB3 LEU 73 + HA LEU 73 OK 93 98 100 95 2.3-2.7 754/3.0=54, 2634/6.1=39, 1931/4.1=34, 1003/3.6=34...(8) HG LEU 73 - HA LEU 373 far 0 100 0 - 7.2-9.2 QD1 LEU 89 - HA LEU 73 far 0 73 0 - 9.8-12.0 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 4 assignments used, quality = 1.00: * QD1 LEU 73 + HA LEU 73 OK 100 100 100 100 3.3-3.7 4.1=100 ?HB3 LEU 73 + HA LEU 73 OK 23 39 100 58 2.3-2.7 755/3.0=16, 1777/4.1=16, 1915/4.3=12, 242/2.9=10...(7) QD1 LEU 73 - HA LEU 373 far 0 100 0 - 5.3-7.1 Violated in 0 structures by 0.00 A. Peak 238 from c13no.peaks (-0.65, 3.23, 57.48 ppm; 4.31 A increased from 3.45 A): 1 out of 2 assignments used, quality = 0.99: * QD2 LEU 73 + HA LEU 73 OK 99 99 100 100 3.8-4.1 4.1=100 QD2 LEU 73 - HA LEU 373 far 0 99 0 - 6.0-8.3 Violated in 0 structures by 0.00 A. Peak 239 from c13no.peaks (3.23, 1.26, 42.84 ppm; 4.54 A): 4 out of 8 assignments used, quality = 1.00: * HA LEU 73 + HB2 LEU 73 OK 100 100 100 100 2.2-2.6 2.9=100 HA LEU 73 +?HB3 LEU 73 OK 92 92 100 100 2.3-2.7 3.0/752=96, 235=48, 3.6/998=42, 4.1/1920=41...(8) HD2 ARG 70 + HB2 LEU 373 OK 87 99 90 98 1.8-5.2 1783/3.1=82, 1899/1.8=29, 1922/3.1=27, 2606/4.6=24...(12) HD2 ARG 70 +?HB3 LEU 373 OK 31 89 68 51 3.0-5.9 2606/998=20, 1922/1920=16, 2599/752=15, 1914/1910=14 HD2 ARG 70 - HB2 LEU 73 far 0 99 0 - 5.4-8.9 HA LEU 73 - HB2 LEU 373 far 0 100 0 - 9.2-11.7 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 8 assignments used, quality = 1.00: * HG LEU 73 + HB2 LEU 73 OK 100 100 100 100 2.4-3.0 3.0=100 ?HB3 LEU 73 + HB2 LEU 73 OK 91 98 100 93 1.8-1.8 754/4.0=45, 236/2.9=39, 1931/3.1=37, 2634/7.3=27...(8) HG LEU 73 +?HB3 LEU 73 OK 90 92 100 98 2.4-3.0 1936/752=73, 1910=45, 2.1/1920=45, 2.1/243=40...(7) HG LEU 73 - HB2 LEU 373 far 0 100 0 - 5.6-8.9 QD1 LEU 89 - HB2 LEU 73 far 0 73 0 - 8.6-10.6 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 8 assignments used, quality = 1.00: * QD1 LEU 73 + HB2 LEU 73 OK 100 100 100 100 2.0-3.2 3.1=100 QD1 LEU 73 +?HB3 LEU 73 OK 91 92 100 99 2.1-3.2 1928/752=82, 1920=47, 2.1/1910=41, 2.1/243=41...(9) ?HB3 LEU 73 + HB2 LEU 73 OK 24 39 100 60 1.8-1.8 1777/3.1=16, 237/2.9=15, 1915/3.0=13, 755/4.0=13...(8) QD1 LEU 73 - HB2 LEU 373 far 3 100 3 - 4.1-6.3 Violated in 0 structures by 0.00 A. Peak 243 from c13no.peaks (-0.65, 1.26, 42.84 ppm; 4.33 A): 2 out of 4 assignments used, quality = 1.00: * QD2 LEU 73 + HB2 LEU 73 OK 99 99 100 100 2.1-2.6 3.1=100 QD2 LEU 73 +?HB3 LEU 73 OK 87 89 100 98 1.9-2.6 1789/752=78, 2.1/1920=46, 2.1/1910=44, 4.1/235=36...(7) QD2 LEU 73 - HB2 LEU 373 far 2 99 3 - 4.3-7.5 Violated in 0 structures by 0.00 A. Peak 244 from c13no.peaks (4.35, 4.35, 64.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 75 + HA PRO 75 OK 100 100 - 100 Peak 245 from c13no.peaks (2.09, 4.35, 64.12 ppm; 3.78 A): 1 out of 2 assignments used, quality = 1.00: * QB PRO 75 + HA PRO 75 OK 100 100 100 100 2.2-2.2 2.2=100 QB PRO 75 - HA PRO 375 far 0 100 0 - 7.9-9.3 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 8 assignments used, quality = 1.00: * QG PRO 75 + HA PRO 75 OK 100 100 100 100 3.5-3.5 3.5=100 QB ARG 70 - HA PRO 375 far 0 99 0 - 4.8-6.5 QB GLU 76 - HA PRO 75 far 0 100 0 - 5.2-5.6 QB GLN 82 - HA PRO 75 far 0 96 0 - 6.0-8.0 QG PRO 75 - HA PRO 375 far 0 100 0 - 6.1-7.7 QB GLU 76 - HA PRO 375 far 0 100 0 - 7.3-9.4 HB2 GLU 81 - HA PRO 75 far 0 65 0 - 8.1-10.3 QB ARG 70 - HA PRO 75 far 0 99 0 - 8.3-10.0 Violated in 0 structures by 0.00 A. Peak 247 from c13no.peaks (4.35, 2.09, 32.40 ppm; 4.06 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 75 + QB PRO 75 OK 100 100 100 100 2.2-2.2 2.2=100 HA PRO 75 - QB PRO 375 far 0 100 0 - 7.9-9.3 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 8 assignments used, quality = 1.00: * QG PRO 75 + QB PRO 75 OK 100 100 100 100 2.0-2.0 2.0=100 QB ARG 70 - QB PRO 375 far 0 99 0 - 3.1-5.1 QB GLU 76 - QB PRO 75 far 0 100 0 - 3.6-4.5 QG PRO 75 - QB PRO 375 far 0 100 0 - 5.8-7.5 QB GLN 82 - QB PRO 75 far 0 96 0 - 6.3-8.2 HB2 GLU 81 - QB PRO 75 far 0 65 0 - 6.5-9.6 QB ARG 70 - QB PRO 75 far 0 99 0 - 6.7-8.9 QB GLU 76 - QB PRO 375 far 0 100 0 - 7.6-9.2 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 6 assignments used, quality = 1.00: * QB GLU 76 + HA GLU 76 OK 100 100 100 100 2.1-2.3 2.5=100 QG PRO 75 - HA GLU 76 far 0 100 0 - 4.1-4.4 QB ARG 70 - HA GLU 376 far 0 96 0 - 7.9-9.9 QB GLU 76 - HA GLU 376 far 0 100 0 - 8.1-10.0 QG PRO 75 - HA GLU 376 far 0 100 0 - 8.2-9.7 QB GLN 82 - HA GLU 76 far 0 99 0 - 9.4-11.1 Violated in 0 structures by 0.00 A. Peak 258 from c13no.peaks (4.19, 1.99, 28.30 ppm; 3.51 A): 1 out of 4 assignments used, quality = 1.00: * HA GLU 76 + QB GLU 76 OK 100 100 100 100 2.1-2.3 2.5=100 HA GLU 76 - QB GLU 376 far 0 100 0 - 8.1-10.0 HA3 GLY 39 - QB GLU 376 far 0 87 0 - 8.5-12.3 HA GLU 67 - QB GLU 376 far 0 85 0 - 9.8-12.7 Violated in 0 structures by 0.00 A. Peak 260 from c13no.peaks (1.99, 1.99, 28.30 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLU 76 + QB GLU 76 OK 100 100 - 100 Peak 262 from c13no.peaks (4.42, 4.42, 62.23 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA VAL 77 + HA VAL 77 OK 100 100 - 100 Peak 263 from c13no.peaks (2.19, 4.42, 62.23 ppm; 3.13 A): 1 out of 3 assignments used, quality = 1.00: * HB VAL 77 + HA VAL 77 OK 100 100 100 100 2.2-3.0 3.0=100 HB VAL 77 - HA VAL 377 far 0 100 0 - 5.1-7.6 HB2 MET 83 - HA VAL 77 far 0 60 0 - 8.8-10.2 Violated in 0 structures by 0.00 A. Peak 264 from c13no.peaks (0.90, 4.42, 62.23 ppm; 3.02 A): 2 out of 5 assignments used, quality = 1.00: * QG1 VAL 77 + HA VAL 77 OK 100 100 100 100 2.4-2.9 672=100, 2763/2.9=37, 2764/3.6=29, ~1737=18...(11) QG2 VAL 77 + HA VAL 77 OK 83 89 95 99 2.1-3.1 3.2=84, 2.1/672=63, 1737/2.9=31, 1738/3.6=26...(11) QG1 VAL 77 - HA VAL 377 far 0 100 0 - 3.3-5.1 QG2 VAL 77 - HA VAL 377 far 0 89 0 - 4.4-7.3 QD2 LEU 86 - HA VAL 77 far 0 95 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 265 from c13no.peaks (0.88, 4.42, 62.23 ppm; 3.02 A): 2 out of 5 assignments used, quality = 0.99: * QG2 VAL 77 + HA VAL 77 OK 94 100 95 99 2.1-3.1 3.2=84, 2.1/672=63, 1737/2.9=35, 1738/3.6=30...(11) QG1 VAL 77 + HA VAL 77 OK 86 89 100 97 2.4-2.9 672=89, 2763/2.9=33, 2764/3.6=26, ~1737=18...(10) QG1 VAL 77 - HA VAL 377 far 0 89 0 - 3.3-5.1 QG2 VAL 77 - HA VAL 377 far 0 100 0 - 4.4-7.3 QD2 LEU 86 - HA VAL 77 far 0 100 0 - 9.8-11.2 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 4 assignments used, quality = 1.00: * HA VAL 77 + HB VAL 77 OK 100 100 100 100 2.2-3.0 3.0=100 HA VAL 77 - HB VAL 377 far 0 100 0 - 5.1-7.6 HA SER 79 - HB VAL 77 far 0 83 0 - 7.4-9.4 HB2 SER 79 - HB VAL 77 far 0 83 0 - 7.7-11.1 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 6 assignments used, quality = 1.00: * QG1 VAL 77 + HB VAL 77 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 VAL 77 + HB VAL 77 OK 89 89 100 100 2.1-2.1 2.1=100 QG1 VAL 77 - HB VAL 377 far 3 100 3 - 2.4-4.4 QG2 VAL 77 - HB VAL 377 far 0 89 0 - 4.1-7.0 QD2 LEU 86 - HB VAL 77 far 0 95 0 - 8.0-10.8 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 6 assignments used, quality = 1.00: * QG2 VAL 77 + HB VAL 77 OK 100 100 100 100 2.1-2.1 2.1=100 QG1 VAL 77 + HB VAL 77 OK 89 89 100 100 2.1-2.1 2.1=100 QG1 VAL 77 - HB VAL 377 far 2 89 3 - 2.4-4.4 QG2 VAL 77 - HB VAL 377 far 0 100 0 - 4.1-7.0 QD2 LEU 86 - HB VAL 77 far 0 100 0 - 8.0-10.8 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 2.5-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 272 from c13no.peaks (1.77, 4.63, 56.61 ppm; 3.56 A): 2 out of 8 assignments used, quality = 0.99: * HG2 ARG 78 + HA ARG 78 OK 98 100 100 98 2.4-3.6 3.8=82, 2830/3.6=35, 3.0/273=35, ~2831=26...(10) QE MET 83 + HA ARG 78 OK 24 100 25 98 3.4-5.2 1645/3.0=68, 1647/2.9=55, 1034/3.6=24, 277/3.0=23...(14) QD LYS 80 - HA ARG 78 far 0 65 0 - 5.2-7.2 HB3 ARG 74 - HA ARG 78 far 0 60 0 - 6.3-8.7 HB3 ARG 74 - HA ARG 378 far 0 60 0 - 7.7-9.6 HG2 ARG 70 - HA ARG 378 far 0 73 0 - 9.5-12.0 QB LEU 84 - HA ARG 78 far 0 95 0 - 9.6-12.1 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 2.0-4.7 5.4=72, 3.0/272=70, 2835/2.9=56, 2839/3.6=50...(9) HE2 LYS 80 - HA ARG 78 far 2 87 3 - 4.7-6.6 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 2.0-4.9 5.4=100 Violated in 0 structures by 0.00 A. Peak 275 from c13no.peaks (4.63, 1.70, 32.61 ppm; 5.13 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 78 + HB2 ARG 78 OK 100 100 100 100 2.5-2.8 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 9 assignments used, quality = 1.00: * HG2 ARG 78 + HB2 ARG 78 OK 100 100 100 100 2.2-3.0 2.9=100 QE MET 83 + HB2 ARG 78 OK 90 100 90 100 1.9-4.5 1645/1.8=97, 1647/4.1=49, 1642/3.5=42, 3.3/2780=33...(15) QD LYS 80 - HB2 ARG 78 far 0 65 0 - 5.9-7.8 HB3 ARG 74 - HB2 ARG 78 far 0 60 0 - 5.9-8.5 HG2 ARG 70 - HB2 ARG 378 far 0 73 0 - 8.0-11.1 HB3 ARG 74 - HB2 ARG 378 far 0 60 0 - 8.0-10.4 QB LEU 84 - HB2 ARG 78 far 0 95 0 - 8.9-11.1 HB2 LEU 86 - HB2 ARG 78 far 0 100 0 - 9.4-11.9 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 2.0-3.6 3.5=100 HE2 LYS 80 - HB2 ARG 78 far 4 87 5 - 5.5-7.0 Violated in 0 structures by 0.00 A. Peak 279 from c13no.peaks (2.77, 1.70, 32.61 ppm; 5.35 A): 1 out of 2 assignments used, quality = 1.00: * HD3 ARG 78 + HB2 ARG 78 OK 100 100 100 100 2.3-3.7 3.5=100 HB3 TRP 72 - HB2 ARG 78 far 0 98 0 - 8.9-11.5 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 2.2-2.4 3.0=100 QB ARG 66 - HA LYS 380 far 0 96 0 - 8.3-10.3 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 4 assignments used, quality = 1.00: * HG2 LYS 80 + HA LYS 80 OK 100 100 100 100 2.6-3.7 3.7=100 QB ALA 43 - HA LYS 380 far 0 95 0 - 8.2-9.7 Violated in 0 structures by 0.00 A. Peak 284 from c13no.peaks (1.74, 3.79, 61.68 ppm; 4.16 A increased from 3.70 A): 1 out of 8 assignments used, quality = 1.00: * QD LYS 80 + HA LYS 80 OK 100 100 100 100 2.7-4.2 741=87, 1040/2.9=56, 2.5/285=55, 2.5/731=47...(14) HG2 ARG 70 - HA LYS 380 lone 3 100 25 13 3.3-6.5 2574/816=10, 1079/387=3 QB LEU 84 - HA LYS 80 far 2 93 3 - 3.8-6.5 HG2 ARG 78 - HA LYS 80 far 0 65 0 - 7.7-8.7 HB2 LEU 86 - HA LYS 80 far 0 76 0 - 8.2-11.4 HG2 ARG 70 - HA LYS 80 far 0 100 0 - 9.2-12.7 Violated in 2 structures by 0.01 A. Peak 285 from c13no.peaks (3.08, 3.79, 61.68 ppm; 4.73 A): 1 out of 3 assignments used, quality = 1.00: * HE2 LYS 80 + HA LYS 80 OK 100 100 100 100 3.3-4.6 727=100, 2.5/284=78, 2871/3.0=70, 1.8/731=69...(14) HD2 ARG 78 - HA LYS 80 far 0 87 0 - 7.2-9.1 HD2 ARG 66 - HA LYS 380 far 0 99 0 - 8.1-11.8 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 2.2-2.4 3.0=100 HA LEU 84 - HB2 LYS 80 far 0 65 0 - 5.4-9.1 HA ARG 66 - HB2 LYS 380 far 0 97 0 - 9.4-12.2 Violated in 0 structures by 0.00 A. Peak 287 from c13no.peaks (1.87, 1.87, 33.50 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 80 + HB2 LYS 80 OK 100 100 - 100 Peak 288 from c13no.peaks (1.62, 1.87, 33.50 ppm; 3.84 A): 1 out of 4 assignments used, quality = 1.00: * HG2 LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.2-3.0 3.0=100 QB ALA 43 - HB2 LYS 380 far 0 95 0 - 6.9-8.8 Violated in 0 structures by 0.00 A. Peak 289 from c13no.peaks (1.74, 1.87, 33.50 ppm; 3.37 A increased from 3.17 A): 1 out of 7 assignments used, quality = 1.00: * QD LYS 80 + HB2 LYS 80 OK 100 100 100 100 1.9-3.2 3.3=100 HG2 ARG 70 - HB2 LYS 380 far 5 100 5 - 3.3-8.0 QB LEU 84 - HB2 LYS 80 far 0 93 0 - 4.0-7.4 HG2 ARG 78 - HB2 LYS 80 far 0 65 0 - 9.0-10.5 HG2 ARG 70 - HB2 LYS 80 far 0 100 0 - 9.7-14.0 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 2.5-4.7 4.8=100 HD2 ARG 66 - HB2 LYS 380 far 0 99 0 - 7.7-13.1 HD2 ARG 78 - HB2 LYS 80 far 0 87 0 - 8.6-10.6 Violated in 0 structures by 0.00 A. Peak 291 from c13no.peaks (3.83, 3.83, 61.06 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 81 + HA GLU 81 OK 100 100 - 100 Peak 292 from c13no.peaks (2.01, 3.83, 61.06 ppm; 3.29 A): 1 out of 5 assignments used, quality = 1.00: * HB2 GLU 81 + HA GLU 81 OK 100 100 100 100 2.4-2.6 3.0=100 QB GLN 82 - HA GLU 81 far 0 92 0 - 5.1-5.5 QG PRO 75 - HA GLU 81 far 0 65 0 - 5.7-9.6 HG LEU 68 - HA GLU 381 far 0 68 0 - 7.2-11.2 QB GLU 76 - HA GLU 81 far 0 76 0 - 9.3-12.0 Violated in 0 structures by 0.00 A. Peak 293 from c13no.peaks (1.94, 3.83, 61.06 ppm; 3.15 A): 1 out of 1 assignment used, quality = 1.00: * HB3 GLU 81 + HA GLU 81 OK 100 100 100 100 2.3-2.5 3.0=100 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 3.6-3.9 3.8=100 HG2 GLU 85 - HA GLU 81 far 2 65 3 - 4.0-6.3 QG GLN 82 - HA GLU 81 far 0 63 0 - 4.8-5.9 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 9 assignments used, quality = 1.00: * HA GLU 81 + HB2 GLU 81 OK 100 100 100 100 2.4-2.6 3.0=100 HD3 PRO 58 - HB3 GLU 60 far 0 81 0 - 4.6-6.5 HD3 PRO 112 - HB2 GLU 113 far 0 37 0 - 5.5-6.5 HD3 PRO 112 - HB3 GLU 360 far 0 60 0 - 6.3-10.5 HD2 PRO 97 - HB3 GLU 60 far 0 86 0 - 7.3-10.4 HA GLU 54 - HB3 GLU 60 far 0 97 0 - 8.1-10.1 HA2 GLY 110 - HB2 GLU 113 far 0 57 0 - 8.3-9.8 HD3 PRO 58 - HB2 GLU 413 far 0 52 0 - 9.0-10.4 HD3 PRO 112 - HB2 GLU 81 far 0 65 0 - 9.2-14.9 Violated in 0 structures by 0.00 A. Peak 296 from c13no.peaks (2.01, 2.01, 29.28 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 GLU 81 + HB2 GLU 81 OK 100 100 - 100 HB3 GLU 60 + HB3 GLU 60 OK 94 94 - 100 HB2 GLU 113 + HB2 GLU 113 OK 66 66 - 100 Peak 297 from c13no.peaks (1.94, 2.01, 29.28 ppm; 2.40 A): 2 out of 11 assignments used, quality = 1.00: * HB3 GLU 81 + HB2 GLU 81 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 113 + HB2 GLU 113 OK 47 47 100 100 1.8-1.8 1.8=100 HB3 GLU 113 - HB3 GLU 360 far 0 75 0 - 2.5-4.9 HG LEU 118 - HB3 GLU 360 far 0 96 0 - 6.1-9.4 HG LEU 118 - HB2 GLU 113 far 0 66 0 - 7.6-8.9 HB VAL 104 - HB3 GLU 360 far 0 63 0 - 7.9-11.6 HB2 LEU 65 - HB2 GLU 413 far 0 64 0 - 8.8-11.4 HB2 LEU 65 - HB3 GLU 60 far 0 95 0 - 9.1-11.1 HB2 LEU 93 - HB2 GLU 113 far 0 63 0 - 9.2-11.0 HB2 LEU 93 - HB3 GLU 360 far 0 94 0 - 9.3-13.6 HB VAL 104 - HB2 GLU 113 far 0 38 0 - 9.4-12.8 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 11 assignments used, quality = 1.00: * HG2 GLU 81 + HB2 GLU 81 OK 100 100 100 100 2.2-3.0 2.9=100 HG2 GLU 60 + HB3 GLU 60 OK 91 92 100 100 2.2-3.0 3.0=99, 138/1.8=65, 2231/1767=24, 2245/2251=22...(11) HG2 GLU 60 - HB2 GLU 413 far 0 61 0 - 3.2-7.4 QG GLN 82 - HB2 GLU 81 far 0 63 0 - 3.9-6.2 HG2 GLU 85 - HB2 GLU 81 far 0 65 0 - 4.3-6.8 HG2 GLU 114 - HB2 GLU 113 far 0 37 0 - 4.9-6.5 HB2 PRO 58 - HB3 GLU 60 far 0 68 0 - 6.4-8.7 HG2 GLU 114 - HB3 GLU 360 far 0 60 0 - 6.6-10.7 HB2 PRO 58 - HB3 GLU 360 far 0 68 0 - 7.2-10.9 QG GLN 107 - HB2 GLU 113 far 0 47 0 - 9.5-12.8 HG2 GLU 85 - HB2 GLU 113 far 0 37 0 - 10.0-13.7 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 4 assignments used, quality = 1.00: * HA GLU 81 + HB3 GLU 81 OK 100 100 100 100 2.3-2.5 3.0=100 HD3 PRO 112 - HB3 GLU 113 far 0 25 0 - 6.2-7.4 HD3 PRO 58 - HB3 GLU 413 far 0 36 0 - 8.1-10.1 HA2 GLY 110 - HB3 GLU 113 far 0 40 0 - 8.5-11.3 Violated in 0 structures by 0.00 A. Peak 300 from c13no.peaks (2.01, 1.94, 29.28 ppm; 2.40 A): 2 out of 14 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 HB3 GLU 60 - HB3 GLU 413 far 0 44 0 - 2.5-4.9 QB GLU 76 - HB2 ARG 374 far 0 59 0 - 2.9-5.1 QG PRO 75 - HB2 ARG 374 far 0 50 0 - 3.8-4.4 QB GLU 76 - HB2 ARG 74 far 0 59 0 - 4.1-6.9 QG PRO 75 - HB2 ARG 74 far 0 50 0 - 5.0-5.8 QB GLN 82 - HB3 GLU 81 far 0 92 0 - 5.4-6.2 HB2 PRO 109 - HB3 GLU 113 far 0 30 0 - 7.1-9.6 QG PRO 75 - HB3 GLU 81 far 0 65 0 - 7.1-10.6 HG LEU 68 - HB3 GLU 381 far 0 68 0 - 7.6-12.1 QB GLN 82 - HB2 ARG 74 far 0 74 0 - 7.9-10.7 HG LEU 68 - HB3 GLU 413 far 0 26 0 - 8.0-12.0 HG LEU 93 - HB3 GLU 113 far 0 37 0 - 9.6-13.7 Violated in 0 structures by 0.00 A. Peak 301 from c13no.peaks (1.94, 1.94, 29.28 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 GLU 81 + HB3 GLU 81 OK 100 100 - 100 HB2 ARG 74 + HB2 ARG 74 OK 69 69 - 100 HB3 GLU 113 + HB3 GLU 113 OK 32 32 - 100 Peak 302 from c13no.peaks (2.42, 1.94, 29.28 ppm; 3.12 A): 1 out of 9 assignments used, quality = 1.00: * HG2 GLU 81 + HB3 GLU 81 OK 100 100 100 100 2.3-2.9 2.9=100 HG2 GLU 60 - HB3 GLU 413 poor 10 43 23 - 1.9-6.5 HG2 GLU 76 - HB2 ARG 374 far 0 43 0 - 3.4-4.9 HG2 GLU 76 - HB2 ARG 74 far 0 43 0 - 3.9-7.4 QG GLN 82 - HB3 GLU 81 far 0 63 0 - 4.6-6.5 HG2 GLU 114 - HB3 GLU 113 far 0 25 0 - 5.1-7.9 HG2 GLU 85 - HB3 GLU 81 far 0 65 0 - 5.8-7.9 QG GLN 82 - HB2 ARG 74 far 0 48 0 - 8.6-12.4 HB2 PRO 58 - HB3 GLU 413 far 0 28 0 - 10.0-12.2 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 18 assignments used, quality = 1.00: * QB GLN 82 + HA GLN 82 OK 100 100 100 100 2.1-2.5 2.5=100 QG PRO 75 - HA GLN 371 lone 0 53 98 0 1.8-3.5 QB ARG 70 - HA GLN 71 far 0 43 0 - 3.7-4.6 HB2 GLU 81 - HA GLN 82 far 0 92 0 - 4.2-4.8 QB GLU 76 - HA GLN 371 far 0 56 0 - 4.2-6.7 HB2 GLU 113 - HA LEU 89 far 0 66 0 - 4.4-7.4 HG LEU 93 - HA LEU 89 far 0 82 0 - 5.2-9.5 HB3 GLU 60 - HA LEU 389 far 0 81 0 - 7.1-10.9 HB2 PRO 109 - HA LEU 89 far 0 79 0 - 7.6-9.9 QB ARG 70 - HA GLN 382 far 0 83 0 - 7.7-9.2 QB ARG 70 - HA GLN 371 far 0 43 0 - 8.1-9.8 QG PRO 75 - HA GLN 71 far 0 53 0 - 8.2-9.3 QB GLN 82 - HA GLN 371 far 0 59 0 - 8.7-10.3 QB ARG 70 - HA LEU 389 far 0 62 0 - 8.8-10.6 HB2 GLU 81 - HA GLN 371 far 0 49 0 - 9.0-11.1 QG PRO 75 - HA GLN 82 far 0 96 0 - 9.3-11.5 QB GLU 76 - HA GLN 71 far 0 56 0 - 9.7-11.8 HB2 GLU 81 - HA LEU 89 far 0 71 0 - 10.0-13.1 Violated in 0 structures by 0.00 A. Peak 305 from c13no.peaks (2.44, 3.95, 58.89 ppm; 3.18 A): 1 out of 10 assignments used, quality = 0.86: * QG GLN 82 + HA GLN 82 OK 86 100 93 93 2.1-3.4 3.3=87, 1056/3.0=40, ~1354=10 HG3 GLN 71 - HA GLN 71 far 6 59 10 - 3.0-3.9 HG2 GLU 113 - HA LEU 89 far 0 62 0 - 3.3-6.7 HG2 GLU 81 - HA GLN 82 far 0 63 0 - 3.9-5.6 QB GLU 90 - HA LEU 89 far 0 49 0 - 5.0-5.5 HG3 GLN 59 - HA LEU 389 far 0 82 0 - 6.3-10.9 QB GLU 90 - HA GLN 82 far 0 68 0 - 7.3-10.2 HG2 GLU 81 - HA GLN 371 far 0 30 0 - 8.3-11.1 QG GLN 82 - HA GLN 371 far 0 59 0 - 9.1-11.5 HG3 GLN 71 - HA GLN 382 far 0 100 0 - 9.2-13.5 Violated in 1 structures by 0.01 A. Peak 306 from c13no.peaks (3.95, 2.00, 29.65 ppm; 4.42 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 82 + QB GLN 82 OK 100 100 100 100 2.1-2.5 2.5=100 HA GLN 71 - QB GLN 382 far 0 68 0 - 8.7-10.3 Violated in 0 structures by 0.00 A. Peak 307 from c13no.peaks (2.00, 2.00, 29.65 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLN 82 + QB GLN 82 OK 100 100 - 100 Peak 308 from c13no.peaks (2.44, 2.00, 29.65 ppm; 3.33 A): 1 out of 4 assignments used, quality = 1.00: * QG GLN 82 + QB GLN 82 OK 100 100 100 100 2.0-2.1 2.1=100 HG2 GLU 81 - QB GLN 82 far 0 63 0 - 3.5-5.3 QB GLU 90 - QB GLN 82 far 0 68 0 - 7.7-10.1 HG3 GLN 71 - QB GLN 382 far 0 100 0 - 8.7-12.5 Violated in 0 structures by 0.00 A. Peak 309 from c13no.peaks (3.66, 3.66, 60.59 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA MET 83 + HA MET 83 OK 100 100 - 100 Peak 310 from c13no.peaks (2.22, 3.66, 60.59 ppm; 3.72 A): 1 out of 3 assignments used, quality = 1.00: * HB2 MET 83 + HA MET 83 OK 100 100 100 100 2.5-3.0 3.0=100 HG3 GLU 81 - HA MET 83 far 0 100 0 - 6.9-8.2 HB VAL 77 - HA MET 83 far 0 60 0 - 8.5-11.8 Violated in 0 structures by 0.00 A. Peak 311 from c13no.peaks (2.60, 3.66, 60.59 ppm; 3.87 A): 1 out of 3 assignments used, quality = 0.93: * HG2 MET 83 + HA MET 83 OK 93 100 93 100 2.0-3.9 3.8=100 HB2 CYS 69 - HA MET 83 far 0 99 0 - 7.2-10.0 HD3 ARG 44 - HA MET 83 far 0 95 0 - 7.7-10.4 Violated in 1 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 2.5-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 313 from c13no.peaks (2.22, 2.22, 33.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 MET 83 + HB2 MET 83 OK 100 100 - 100 Peak 314 from c13no.peaks (2.60, 2.22, 33.87 ppm; 4.31 A): 1 out of 4 assignments used, quality = 1.00: * HG2 MET 83 + HB2 MET 83 OK 100 100 100 100 2.2-3.0 2.9=100 HB2 CYS 69 - HB2 MET 83 far 0 99 0 - 7.2-11.2 HB2 CYS 69 - HB2 MET 383 far 0 99 0 - 8.9-12.4 HD3 ARG 44 - HB2 MET 83 far 0 95 0 - 9.9-12.9 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): 2 out of 11 assignments used, quality = 1.00: * QB LEU 84 + HA LEU 84 OK 100 100 100 100 2.1-2.3 2.5=100 HG2 ARG 70 + HA LEU 384 OK 32 97 68 48 1.6-4.3 2574/3.8=16, 3117/3123=12, 3114/3124=9, ~2581=9...(7) QE MET 83 - HA LEU 84 far 0 87 0 - 4.6-6.8 HG2 ARG 70 - HA LEU 84 far 0 97 0 - 6.2-9.9 HB2 LEU 86 - HA LEU 84 far 0 98 0 - 6.3-7.3 HG LEU 89 - HA LEU 84 far 0 73 0 - 7.4-10.1 QD LYS 80 - HA LEU 84 far 0 93 0 - 7.8-10.0 QB LEU 84 - HA LEU 384 far 0 100 0 - 7.8-9.7 QE MET 83 - HA LEU 384 far 0 87 0 - 8.4-10.6 Violated in 0 structures by 0.00 A. Peak 317 from c13no.peaks (1.82, 3.76, 59.70 ppm; 3.30 A): 2 out of 9 assignments used, quality = 0.69: HG LEU 87 + HA LEU 84 OK 47 97 50 97 1.7-4.8 2.1/3123=48, 2.1/3124=46, 3128=37, 3.0/3131=29...(15) * HG LEU 84 + HA LEU 84 OK 41 100 43 96 2.6-4.2 3.7=73, 3022/3.0=48, 2.1/816=43, 3021/3.6=26...(7) HG LEU 86 - HA LEU 84 far 0 95 0 - 4.3-6.9 HG LEU 87 - HA LEU 384 far 0 97 0 - 5.2-7.4 HG3 PRO 112 - HA LEU 84 far 0 100 0 - 7.6-11.0 HB3 ARG 74 - HA LEU 84 far 0 81 0 - 8.4-10.6 HB3 ARG 74 - HA LEU 384 far 0 81 0 - 8.9-10.9 HG2 GLN 91 - HA LEU 84 far 0 85 0 - 9.1-11.7 HG LEU 84 - HA LEU 384 far 0 100 0 - 9.6-12.0 Violated in 4 structures by 0.05 A. Peak 318 from c13no.peaks (0.74, 3.76, 59.70 ppm; 3.28 A increased from 3.09 A): 2 out of 9 assignments used, quality = 0.97: * QD1 LEU 84 + HA LEU 84 OK 93 100 98 96 1.9-3.4 816=59, 3025/3.0=51, 2.1/317=30, ~3022=24...(12) QD1 LEU 87 + HA LEU 84 OK 52 100 53 98 1.4-4.2 3123=54, 2.1/3124=46, 2.1/3128=36, 3.1/3131=28...(18) QD1 LEU 87 - HA LEU 384 far 0 100 0 - 4.2-6.9 QD1 LEU 65 - HA LEU 84 far 0 93 0 - 6.5-9.6 QD2 LEU 89 - HA LEU 84 far 0 100 0 - 6.5-9.6 QD1 LEU 65 - HA LEU 384 far 0 93 0 - 6.6-8.8 QD1 LEU 84 - HA LEU 384 far 0 100 0 - 7.9-9.2 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 5 assignments used, quality = 1.00: * HA LEU 84 + QB LEU 84 OK 100 100 100 100 2.1-2.3 2.5=100 HA LYS 80 - QB LEU 84 far 0 65 0 - 3.8-6.5 HA LEU 84 - QB LEU 384 far 0 100 0 - 7.8-9.7 HA LEU 62 - QB LEU 384 far 0 87 0 - 8.7-10.7 HA LEU 62 - QB LEU 84 far 0 87 0 - 9.4-12.7 Violated in 0 structures by 0.00 A. Peak 320 from c13no.peaks (1.76, 1.76, 41.15 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB LEU 84 + QB LEU 84 OK 100 100 - 100 Peak 321 from c13no.peaks (1.82, 1.76, 41.15 ppm; 2.58 A increased from 2.43 A): 1 out of 11 assignments used, quality = 1.00: * HG LEU 84 + QB LEU 84 OK 100 100 100 100 2.1-2.5 2.5=100 HG LEU 87 - QB LEU 84 far 2 97 3 - 2.6-5.9 HG LEU 87 - QB LEU 384 far 0 97 0 - 5.2-7.3 HG LEU 86 - QB LEU 84 far 0 95 0 - 5.5-7.9 HG3 PRO 112 - QB LEU 84 far 0 100 0 - 6.5-9.7 HB3 ARG 74 - QB LEU 384 far 0 81 0 - 7.7-10.7 HB3 ARG 74 - QB LEU 84 far 0 81 0 - 7.9-11.0 HG2 GLN 91 - QB LEU 384 far 0 85 0 - 8.4-10.6 HG2 GLN 91 - QB LEU 84 far 0 85 0 - 9.0-11.9 HG LEU 86 - QB LEU 384 far 0 95 0 - 9.4-11.6 HG LEU 84 - QB LEU 384 far 0 100 0 - 9.7-12.5 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 9 assignments used, quality = 1.00: * QD1 LEU 84 + QB LEU 84 OK 100 100 100 100 1.9-2.6 2.3=100 QD1 LEU 87 - QB LEU 84 far 13 100 13 - 2.7-5.2 QD1 LEU 87 - QB LEU 384 far 0 100 0 - 3.6-7.1 QD1 LEU 65 - QB LEU 384 far 0 93 0 - 5.2-7.8 QD2 LEU 89 - QB LEU 84 far 0 100 0 - 5.2-8.8 QD1 LEU 65 - QB LEU 84 far 0 93 0 - 6.5-9.6 QD1 LEU 84 - QB LEU 384 far 0 100 0 - 7.6-9.8 Violated in 0 structures by 0.00 A. Peak 323 from c13no.peaks (4.07, 4.07, 59.70 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 85 + HA GLU 85 OK 100 100 - 100 Peak 324 from c13no.peaks (2.12, 4.07, 59.70 ppm; 3.33 A): 1 out of 9 assignments used, quality = 1.00: * QB GLU 85 + HA GLU 85 OK 100 100 100 100 2.2-2.2 2.5=100 QB GLU 67 - HA GLU 385 lone 2 100 60 3 1.9-4.0 2235/2418=3 QG GLU 90 - HA GLU 85 far 0 89 0 - 4.8-9.1 HB3 GLN 64 - HA GLU 385 far 0 87 0 - 6.4-9.3 HB2 PRO 112 - HA GLU 85 far 0 71 0 - 7.0-10.1 QB GLN 71 - HA GLU 385 far 0 87 0 - 7.8-10.3 HG3 MET 83 - HA GLU 85 far 0 65 0 - 7.9-9.4 QB GLU 114 - HA GLU 85 far 0 98 0 - 9.0-11.4 QB GLN 59 - HA GLU 385 far 0 95 0 - 9.1-12.4 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 5 assignments used, quality = 1.00: * HG3 GLU 85 + HA GLU 85 OK 100 100 100 100 3.5-3.8 1389=100, 3037/3.0=58, ~1085=43, ~3040=25...(7) HB2 LEU 89 - HA GLU 85 poor 16 99 58 28 2.1-5.2 1888/5.4=23, ~1088=6 HG3 GLU 67 - HA GLU 385 far 0 100 0 - 4.1-6.5 HB2 GLN 64 - HA GLU 385 far 0 73 0 - 7.5-10.3 HG3 GLU 114 - HA GLU 85 far 0 97 0 - 8.8-13.1 Violated in 0 structures by 0.00 A. Peak 326 from c13no.peaks (2.39, 4.07, 59.70 ppm; 4.11 A increased from 3.29 A): 1 out of 4 assignments used, quality = 0.98: * HG2 GLU 85 + HA GLU 85 OK 98 100 98 100 3.7-4.0 4.0=100 HG2 GLU 67 - HA GLU 385 far 0 90 0 - 4.4-7.0 HG2 GLU 81 - HA GLU 85 far 0 65 0 - 6.3-9.6 HG2 GLU 114 - HA GLU 85 far 0 100 0 - 9.2-12.4 Violated in 3 structures by 0.01 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 2.2-2.2 2.5=100 HA LEU 68 - QB GLU 385 far 0 99 0 - 6.9-9.3 HA ALA 63 - QB GLU 385 far 0 63 0 - 7.2-9.6 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 4 assignments used, quality = 1.00: * HG2 GLU 85 + QB GLU 85 OK 100 100 100 100 2.1-2.4 2.5=100 HG2 GLU 81 - QB GLU 85 far 0 65 0 - 4.1-7.5 HG2 GLU 67 - QB GLU 385 far 0 90 0 - 4.5-7.4 HG2 GLU 114 - QB GLU 85 far 0 100 0 - 7.5-10.9 Violated in 0 structures by 0.00 A. Peak 335 from c13no.peaks (4.19, 4.19, 58.51 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA LEU 86 + HA LEU 86 OK 100 100 - 100 HA ARG 103 + HA ARG 103 OK 66 66 - 100 Peak 336 from c13no.peaks (1.76, 4.19, 58.51 ppm; 3.19 A): 1 out of 12 assignments used, quality = 1.00: * HB2 LEU 86 + HA LEU 86 OK 100 100 100 100 2.2-2.3 2.9=100 HG3 ARG 103 - HA ARG 103 poor 17 49 35 - 2.2-3.9 QB LEU 84 - HA LEU 86 far 0 98 0 - 6.5-7.1 QE MET 83 - HA LEU 86 far 0 98 0 - 7.2-9.4 HG2 ARG 70 - HA LEU 386 far 0 83 0 - 7.3-10.2 QB ARG 48 - HA LEU 86 far 0 87 0 - 7.3-9.9 HG3 PRO 109 - HA ARG 103 far 0 57 0 - 7.8-10.8 HB2 ARG 108 - HA ARG 103 far 0 69 0 - 9.1-10.9 HG3 ARG 123 - HA ARG 103 far 0 62 0 - 9.8-13.7 HG2 ARG 70 - HA LEU 86 far 0 83 0 - 9.9-13.1 HG3 PRO 109 - HA LEU 86 far 0 90 0 - 9.9-15.0 Violated in 0 structures by 0.00 A. Peak 337 from c13no.peaks (1.81, 4.19, 58.51 ppm; 3.68 A increased from 3.27 A): 2 out of 10 assignments used, quality = 0.97: * HG LEU 86 + HA LEU 86 OK 95 100 95 100 2.9-3.8 3.7=100 HG2 ARG 103 + HA ARG 103 OK 33 38 88 100 2.6-4.0 3.9=83, 1.8/3544=67, 235/3.0=62, 2.5/3552=55...(15) HG3 PRO 112 - HA LEU 86 far 0 90 0 - 5.9-9.3 HG LEU 87 - HA LEU 86 far 0 100 0 - 6.0-7.4 HB ILE 100 - HA ARG 103 far 0 65 0 - 6.8-7.7 QB ARG 48 - HA LEU 86 far 0 76 0 - 7.3-9.9 HG LEU 84 - HA LEU 86 far 0 95 0 - 7.7-9.5 HB3 ARG 124 - HA ARG 103 far 0 67 0 - 8.9-15.3 HG2 ARG 123 - HA ARG 103 far 0 57 0 - 9.5-13.4 HG LEU 87 - HA LEU 386 far 0 100 0 - 9.5-12.1 Violated in 0 structures by 0.00 A. Peak 338 from c13no.peaks (0.67, 4.19, 58.51 ppm; 4.25 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 86 + HA LEU 86 OK 100 100 100 100 2.6-4.1 4.0=100 Violated in 0 structures by 0.00 A. Peak 339 from c13no.peaks (0.89, 4.19, 58.51 ppm; 3.68 A increased from 3.10 A): 1 out of 10 assignments used, quality = 1.00: * QD2 LEU 86 + HA LEU 86 OK 100 100 100 100 3.3-3.7 4.0=78, 3077/3.0=58, 1105/3.6=43, ~342=36...(14) QD1 LEU 122 - HA ARG 103 poor 16 49 33 - 3.3-4.3 QD2 LEU 122 - HA ARG 103 far 5 47 10 - 3.6-6.7 QQG VAL 104 - HA ARG 103 far 0 54 0 - 4.4-5.1 QG1 VAL 88 - HA LEU 86 far 0 89 0 - 5.2-6.9 QG2 ILE 100 - HA ARG 103 far 0 64 0 - 6.2-7.3 QD2 LEU 118 - HA ARG 103 far 0 42 0 - 7.2-8.2 QD1 ILE 100 - HA ARG 103 far 0 64 0 - 8.1-8.8 QG1 VAL 88 - HA LEU 386 far 0 89 0 - 9.7-11.9 Violated in 0 structures by 0.00 A. Peak 340 from c13no.peaks (4.19, 1.76, 41.68 ppm; 4.19 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 86 + HB2 LEU 86 OK 100 100 100 100 2.2-2.3 2.9=100 HA GLU 67 - HB2 LEU 386 far 0 78 0 - 8.1-10.4 Violated in 0 structures by 0.00 A. Peak 341 from c13no.peaks (1.76, 1.76, 41.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 86 + HB2 LEU 86 OK 100 100 - 100 Peak 342 from c13no.peaks (1.81, 1.76, 41.68 ppm; 2.76 A): 1 out of 6 assignments used, quality = 0.96: * HG LEU 86 + HB2 LEU 86 OK 96 100 100 96 2.3-2.6 3.0=81, 2.1/3055=55, 3075/3.9=19, 3076/3084=16...(8) HG LEU 87 - HB2 LEU 86 far 0 100 0 - 6.5-8.5 QB ARG 48 - HB2 LEU 86 far 0 76 0 - 7.1-10.4 HG LEU 84 - HB2 LEU 86 far 0 95 0 - 7.6-10.0 HG3 PRO 112 - HB2 LEU 86 far 0 90 0 - 8.0-11.5 HB3 GLU 41 - HB2 LEU 86 far 0 97 0 - 9.2-12.5 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 2.1-2.5 3.1=100 Violated in 0 structures by 0.00 A. Peak 344 from c13no.peaks (0.89, 1.76, 41.68 ppm; 3.69 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 86 + HB2 LEU 86 OK 100 100 100 100 3.2-3.2 3.1=100 QG1 VAL 88 - HB2 LEU 86 far 0 89 0 - 6.9-8.6 QG2 VAL 77 - HB2 LEU 86 far 0 100 0 - 9.4-12.9 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 4 assignments used, quality = 1.00: * HB2 LEU 87 + HA LEU 87 OK 100 100 100 100 2.6-3.0 3.0=100 HB VAL 88 - HA LEU 87 far 0 100 0 - 5.5-6.3 HB2 LEU 87 - HA LEU 387 far 0 100 0 - 6.3-8.4 HB VAL 88 - HA LEU 387 far 0 100 0 - 8.6-10.4 Violated in 0 structures by 0.00 A. Peak 347 from c13no.peaks (1.81, 4.50, 57.82 ppm; 3.51 A): 2 out of 8 assignments used, quality = 0.98: * HG LEU 87 + HA LEU 87 OK 97 100 98 100 2.3-2.9 3.7=87, 2.1/348=59, 2.1/847=56, 3100/2.9=46...(12) HG LEU 86 + HA LEU 87 OK 28 100 30 95 3.3-5.5 3076/2.9=39, ~3052=26, ~1105=26, 3075/377=23...(14) HG LEU 87 - HA LEU 387 far 0 100 0 - 5.3-8.3 HG2 GLN 91 - HA LEU 87 far 0 60 0 - 5.5-7.9 HG LEU 84 - HA LEU 87 far 0 97 0 - 7.1-8.8 HG3 PRO 112 - HA LEU 87 far 0 95 0 - 7.2-10.0 HG LEU 84 - HA LEU 387 far 0 97 0 - 7.6-11.0 QB ARG 48 - HA LEU 87 far 0 68 0 - 7.7-9.6 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 9 assignments used, quality = 1.00: * QD1 LEU 87 + HA LEU 87 OK 100 100 100 100 1.6-2.8 4.0=88, 2.1/847=66, 2.1/347=59, 3096/2.9=58...(14) QD1 LEU 65 - HA LEU 87 far 0 93 0 - 4.2-6.7 QD1 LEU 87 - HA LEU 387 far 0 100 0 - 5.1-7.1 QD1 LEU 84 - HA LEU 87 far 0 100 0 - 5.2-7.5 QD1 LEU 65 - HA LEU 387 far 0 93 0 - 6.7-8.7 QD1 LEU 84 - HA LEU 387 far 0 100 0 - 6.9-8.5 QD2 LEU 89 - HA LEU 87 far 0 100 0 - 7.2-8.3 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 5 assignments used, quality = 1.00: * QD2 LEU 87 + HA LEU 87 OK 100 100 100 100 2.8-3.8 4.0=100 QD2 LEU 87 - HA LEU 387 poor 15 100 25 60 3.8-5.1 8227/121=25, 8224/4.3=21, 354/2.9=18, 3109/4.1=17 HG LEU 65 - HA LEU 87 far 0 76 0 - 6.3-8.6 Violated in 0 structures by 0.00 A. Peak 350 from c13no.peaks (4.50, 2.33, 42.26 ppm; 4.48 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 87 + HB2 LEU 87 OK 100 100 100 100 2.6-3.0 3.0=100 HA LEU 87 - HB2 LEU 387 far 0 100 0 - 6.3-8.4 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 10 assignments used, quality = 1.00: * HG LEU 87 + HB2 LEU 87 OK 100 100 100 100 2.3-3.0 3.0=100 HG LEU 87 - HB2 LEU 387 far 0 100 0 - 4.5-7.1 HG3 PRO 112 - HB2 LEU 87 far 0 95 0 - 5.3-9.0 HG LEU 86 - HB2 LEU 87 far 0 100 0 - 5.3-6.7 HG LEU 84 - HB2 LEU 87 far 0 97 0 - 5.5-6.8 HG2 GLN 91 - HB2 LEU 87 far 0 60 0 - 5.8-9.1 HG LEU 84 - HB2 LEU 387 far 0 97 0 - 8.2-11.6 HG2 GLN 91 - HB2 LEU 387 far 0 60 0 - 8.3-10.5 HG3 PRO 112 - HB2 LEU 387 far 0 95 0 - 9.4-12.8 QB ARG 48 - HB2 LEU 87 far 0 68 0 - 9.7-11.6 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 10 assignments used, quality = 1.00: * QD1 LEU 87 + HB2 LEU 87 OK 100 100 100 100 2.1-3.2 3.1=100 QD1 LEU 87 - HB2 LEU 387 far 0 100 0 - 3.8-6.9 QD1 LEU 65 - HB2 LEU 87 far 0 93 0 - 4.1-6.7 QD1 LEU 84 - HB2 LEU 87 far 0 100 0 - 4.6-6.3 QD1 LEU 65 - HB2 LEU 387 far 0 93 0 - 5.1-7.3 QD2 LEU 89 - HB2 LEU 87 far 0 100 0 - 5.6-7.7 QD1 LEU 84 - HB2 LEU 387 far 0 100 0 - 7.4-9.2 QD2 LEU 89 - HB2 LEU 387 far 0 100 0 - 9.3-12.8 Violated in 0 structures by 0.00 A. Peak 354 from c13no.peaks (1.00, 2.33, 42.26 ppm; 3.99 A): 2 out of 6 assignments used, quality = 1.00: * QD2 LEU 87 + HB2 LEU 87 OK 100 100 100 100 2.0-2.6 3.1=100 QD2 LEU 87 + HB2 LEU 387 OK 43 100 58 74 2.7-4.5 8224/3.0=29, 3109/3.1=22, ~8224=16, ~3127=15...(9) HG LEU 65 - HB2 LEU 87 far 0 76 0 - 6.8-9.2 HG LEU 65 - HB2 LEU 387 far 0 76 0 - 8.2-9.6 Violated in 0 structures by 0.00 A. Peak 355 from c13no.peaks (3.72, 3.72, 67.96 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA VAL 88 + HA VAL 88 OK 100 100 - 100 Peak 356 from c13no.peaks (2.32, 3.72, 67.96 ppm; 4.15 A): 1 out of 4 assignments used, quality = 1.00: * HB VAL 88 + HA VAL 88 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LEU 87 - HA VAL 88 far 0 100 0 - 4.4-5.6 HB VAL 88 - HA VAL 388 far 0 100 0 - 7.3-9.3 HB2 LEU 87 - HA VAL 388 far 0 100 0 - 7.4-9.9 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 3 assignments used, quality = 1.00: * QG2 VAL 88 + HA VAL 88 OK 100 100 100 100 2.3-3.0 3.2=100 QG2 VAL 88 - HA VAL 388 far 0 100 0 - 4.9-6.2 Violated in 0 structures by 0.00 A. Peak 358 from c13no.peaks (3.72, 2.32, 32.08 ppm; 4.02 A): 2 out of 3 assignments used, quality = 1.00: * HA VAL 88 + HB VAL 88 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 PRO 126 + HB2 PRO 126 OK 80 80 100 100 3.9-4.0 3.0=100 HA VAL 88 - HB VAL 388 far 0 100 0 - 7.3-9.3 Violated in 0 structures by 0.00 A. Peak 359 from c13no.peaks (2.32, 2.32, 32.08 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB VAL 88 + HB VAL 88 OK 100 100 - 100 HB2 PRO 126 + HB2 PRO 126 OK 88 88 - 100 Peak 360 from c13no.peaks (1.11, 2.32, 32.08 ppm; 3.48 A): 1 out of 5 assignments used, quality = 1.00: * QG2 VAL 88 + HB VAL 88 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 VAL 88 - HB VAL 388 far 3 100 3 - 3.5-5.5 QG1 VAL 119 - HB2 PRO 126 far 0 77 0 - 9.4-14.7 QG1 VAL 119 - HB VAL 88 far 0 87 0 - 9.8-11.4 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 8 assignments used, quality = 1.00: * HB2 LEU 89 + HA LEU 89 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 GLU 85 - HA GLN 82 poor 20 80 25 - 2.9-4.5 HG3 GLU 114 - HA LEU 89 far 0 100 0 - 5.3-8.1 HG3 GLU 85 - HA LEU 89 far 0 99 0 - 6.3-8.3 HB2 GLN 64 - HA LEU 389 far 0 89 0 - 7.0-10.2 HG3 GLU 67 - HA GLN 382 far 0 75 0 - 7.1-10.1 HB2 LEU 89 - HA GLN 82 far 0 83 0 - 7.2-9.8 HG3 GLU 67 - HA LEU 389 far 0 96 0 - 8.5-10.9 Violated in 0 structures by 0.00 A. Peak 363 from c13no.peaks (1.73, 3.94, 59.00 ppm; 3.85 A): 1 out of 12 assignments used, quality = 1.00: * HG LEU 89 + HA LEU 89 OK 100 100 100 100 2.5-3.8 2.1/856=89, 4.3=73, 1145/3.6=48, 3187/3.0=37...(7) QB LEU 84 - HA GLN 82 far 0 54 0 - 5.5-7.0 HG3 PRO 109 - HA LEU 89 far 0 89 0 - 5.7-10.6 HB2 LEU 62 - HA LEU 389 far 0 81 0 - 6.2-11.6 HB2 LEU 62 - HA LEU 89 far 0 81 0 - 6.4-8.4 HG LEU 89 - HA GLN 82 far 0 83 0 - 6.6-10.4 QD LYS 80 - HA GLN 82 far 0 77 0 - 6.9-8.4 QB LEU 84 - HA LEU 89 far 0 73 0 - 7.2-9.2 HG2 ARG 70 - HA GLN 382 far 0 74 0 - 7.4-10.4 HB2 ARG 78 - HA GLN 82 far 0 43 0 - 7.7-10.2 HG2 ARG 70 - HA LEU 389 far 0 95 0 - 9.7-12.8 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 5 assignments used, quality = 1.00: * QD1 LEU 89 + HA LEU 89 OK 100 100 100 100 3.0-3.9 3.8=100 QD2 LEU 93 - HA LEU 89 far 2 87 3 - 3.8-8.1 QD1 LEU 89 - HA GLN 82 far 0 83 0 - 5.5-8.0 HG LEU 73 - HA GLN 82 far 0 54 0 - 8.8-11.6 Violated in 1 structures by 0.00 A. Peak 365 from c13no.peaks (0.74, 3.94, 59.00 ppm; 3.28 A): 1 out of 10 assignments used, quality = 1.00: * QD2 LEU 89 + HA LEU 89 OK 100 100 100 100 1.6-2.6 856=100, 2.1/363=51, 3198/3.0=37, ~3196=19...(7) QD1 LEU 65 - HA LEU 89 far 0 90 0 - 4.0-7.8 QD1 LEU 84 - HA GLN 82 far 0 82 0 - 5.0-7.0 QD1 LEU 65 - HA LEU 389 far 0 90 0 - 5.6-7.9 QD1 LEU 87 - HA GLN 82 far 0 82 0 - 6.5-9.7 QD1 LEU 87 - HA LEU 89 far 0 100 0 - 7.0-8.3 QD2 LEU 89 - HA GLN 82 far 0 83 0 - 7.3-9.8 QD1 LEU 87 - HA LEU 389 far 0 100 0 - 8.6-12.1 QD1 LEU 84 - HA LEU 89 far 0 100 0 - 9.3-10.5 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 6 assignments used, quality = 1.00: * HA LEU 89 + HB2 LEU 89 OK 100 100 100 100 2.2-3.0 3.0=100 HA GLN 82 - HB2 LEU 89 far 0 89 0 - 7.2-9.8 HA LEU 65 - HB2 LEU 389 far 0 87 0 - 7.9-12.4 HA GLN 59 - HB2 LEU 389 far 0 83 0 - 8.0-12.5 HA ALA 115 - HB2 LEU 89 far 0 100 0 - 8.9-12.0 HA LEU 65 - HB2 LEU 89 far 0 87 0 - 9.8-12.1 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 7 assignments used, quality = 1.00: * HG LEU 89 + HB2 LEU 89 OK 100 100 100 100 2.2-3.0 3.0=100 QB LEU 84 - HB2 LEU 89 far 0 73 0 - 4.9-8.5 HG3 PRO 109 - HB2 LEU 89 far 0 89 0 - 6.4-12.8 HB2 LEU 62 - HB2 LEU 389 far 0 81 0 - 7.5-14.1 HG2 ARG 70 - HB2 LEU 389 far 0 95 0 - 7.6-12.4 HB2 LEU 62 - HB2 LEU 89 far 0 81 0 - 8.5-10.7 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 3 assignments used, quality = 1.00: * QD1 LEU 89 + HB2 LEU 89 OK 100 100 100 100 1.9-3.2 3.1=100 QD2 LEU 93 - HB2 LEU 89 far 0 87 0 - 5.2-9.9 Violated in 0 structures by 0.00 A. Peak 370 from c13no.peaks (0.74, 2.27, 42.58 ppm; 3.86 A): 1 out of 7 assignments used, quality = 1.00: * QD2 LEU 89 + HB2 LEU 89 OK 100 100 100 100 1.9-3.2 3.1=100 QD1 LEU 87 - HB2 LEU 89 far 0 100 0 - 5.2-8.2 QD1 LEU 65 - HB2 LEU 389 far 0 90 0 - 5.4-8.7 QD1 LEU 65 - HB2 LEU 89 far 0 90 0 - 5.4-8.7 QD1 LEU 84 - HB2 LEU 89 far 0 100 0 - 7.2-10.2 QD1 LEU 87 - HB2 LEU 389 far 0 100 0 - 7.6-11.8 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 3 assignments used, quality = 1.00: * QB GLU 90 + HA GLU 90 OK 100 100 100 100 2.4-2.5 2.5=100 HG2 GLU 113 - HA GLU 90 far 0 99 0 - 6.9-11.2 HG3 GLN 59 - HA GLU 390 far 0 78 0 - 8.0-13.2 Violated in 0 structures by 0.00 A. Peak 373 from c13no.peaks (2.14, 4.04, 59.81 ppm; 3.55 A): 1 out of 5 assignments used, quality = 1.00: * QG GLU 90 + HA GLU 90 OK 100 100 100 100 2.0-2.6 3.4=100 QB GLU 85 - HA GLU 90 far 0 89 0 - 5.7-8.5 QB GLN 59 - HA GLU 390 far 0 57 0 - 7.5-10.5 QB GLU 114 - HA GLU 90 far 0 68 0 - 7.6-9.7 QB GLU 67 - HA GLU 390 far 0 87 0 - 8.9-10.8 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 2 assignments used, quality = 1.00: * HA GLU 90 + QB GLU 90 OK 100 100 100 100 2.4-2.5 2.5=100 HA ALA 43 - QB GLU 90 far 0 97 0 - 9.1-12.8 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 7 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 - 4.6-7.6 QB GLU 67 - QB GLU 390 far 0 87 0 - 7.6-9.4 HB2 LEU 68 - QB GLU 90 far 0 76 0 - 7.8-11.1 QB GLU 114 - QB GLU 90 far 0 68 0 - 8.5-10.8 QB GLN 59 - QB GLU 390 far 0 57 0 - 8.6-10.5 HG3 MET 83 - QB GLU 90 far 0 97 0 - 8.7-11.1 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 2.1-2.2 2.5=100 HB3 LEU 87 - HA GLN 91 far 0 100 0 - 8.1-9.2 Violated in 0 structures by 0.00 A. Peak 379 from c13no.peaks (1.84, 3.97, 57.62 ppm; 4.28 A increased from 4.03 A): 1 out of 5 assignments used, quality = 1.00: * HG2 GLN 91 + HA GLN 91 OK 100 100 100 100 3.5-4.2 3.9=100 HG3 PRO 112 - HA GLN 91 far 0 90 0 - 6.3-9.2 QB ARG 66 - HA GLN 391 far 0 76 0 - 7.7-9.7 QB ARG 66 - HA GLN 91 far 0 76 0 - 8.1-9.6 HG LEU 87 - HA GLN 91 far 0 60 0 - 9.1-11.1 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 7 assignments used, quality = 1.00: * HA GLN 91 + QB GLN 91 OK 100 100 100 100 2.1-2.2 2.5=100 HA PHE 92 + QB GLN 91 OK 75 76 100 99 4.3-4.6 5.6=69, 3230/3218=47, ~413=42, ~420=41...(11) HA PRO 112 - QB GLN 91 far 0 97 0 - 6.2-7.9 HA ARG 46 - QB GLN 91 far 0 97 0 - 7.3-8.8 HB3 SER 111 - QB GLN 91 far 0 73 0 - 7.7-10.3 HA GLN 59 - QB GLN 391 far 0 93 0 - 8.1-10.7 HA GLN 59 - QB GLN 91 far 0 93 0 - 8.3-10.3 Violated in 0 structures by 0.00 A. Peak 381 from c13no.peaks (1.69, 1.69, 29.86 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLN 91 + QB GLN 91 OK 100 100 - 100 Peak 382 from c13no.peaks (1.84, 1.69, 29.86 ppm; 3.75 A): 1 out of 8 assignments used, quality = 1.00: * HG2 GLN 91 + QB GLN 91 OK 100 100 100 100 2.1-2.3 2.5=100 HG3 PRO 112 - QB GLN 91 far 0 90 0 - 4.6-7.8 QB ARG 66 - QB GLN 391 far 0 76 0 - 5.1-6.8 QB ARG 66 - QB GLN 91 far 0 76 0 - 5.4-6.8 HG LEU 87 - QB GLN 91 far 0 60 0 - 6.0-8.0 HG LEU 87 - QB GLN 391 far 0 60 0 - 8.0-11.0 HG3 PRO 112 - QB GLN 391 far 0 90 0 - 9.1-11.3 HG LEU 84 - QB GLN 391 far 0 85 0 - 10.0-12.7 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 5 assignments used, quality = 1.00: * HB2 PHE 92 + HA PHE 92 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 ARG 66 - HA PHE 392 far 0 95 0 - 7.2-11.3 HD2 ARG 66 - HA PHE 92 far 0 95 0 - 8.0-12.0 HB2 PHE 92 - HA PHE 392 far 0 100 0 - 9.2-11.5 HB2 CYS 49 - HA PHE 92 far 0 81 0 - 9.8-11.3 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 7 assignments used, quality = 1.00: * HA PHE 92 + HB2 PHE 92 OK 100 100 100 100 2.4-3.0 3.0=100 HA PRO 112 + HB2 PHE 92 OK 87 95 100 92 1.4-3.6 ~144=46, 685/1.8=33, 108/2.4=31, 3746/3238=28...(9) HA GLN 91 - HB2 PHE 92 far 0 76 0 - 5.5-6.0 HB3 SER 111 - HB2 PHE 92 far 0 100 0 - 5.9-8.4 HA GLN 105 - HB2 PHE 92 far 0 85 0 - 9.0-12.6 HA PHE 92 - HB2 PHE 392 far 0 100 0 - 9.2-11.5 HA PRO 112 - HB2 PHE 392 far 0 95 0 - 9.9-12.9 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 2.5-2.9 2.9=100 HB3 PRO 112 - HA LEU 93 far 0 78 0 - 4.6-6.3 HG LEU 118 - HA LEU 93 far 0 100 0 - 6.4-8.3 HB3 GLN 101 - HA LEU 93 far 0 83 0 - 7.0-8.2 HB2 LEU 65 - HA LEU 93 far 0 90 0 - 9.0-10.2 HB3 GLU 113 - HA LEU 93 far 0 96 0 - 9.1-10.9 Violated in 0 structures by 0.00 A. Peak 389 from c13no.peaks (2.00, 3.75, 57.75 ppm; 3.82 A): 1 out of 5 assignments used, quality = 1.00: * HG LEU 93 + HA LEU 93 OK 100 100 100 100 2.7-3.4 874=92, 2.1/881=82, 3285/2.9=60, ~3271=37...(13) HB2 PRO 109 - HA LEU 93 far 0 99 0 - 5.6-7.5 HB3 GLU 60 - HA LEU 393 far 0 99 0 - 7.5-11.6 HB2 GLU 113 - HA LEU 93 far 0 83 0 - 8.4-10.0 HB2 ARG 103 - HA LEU 93 far 0 100 0 - 9.6-11.5 Violated in 0 structures by 0.00 A. Peak 390 from c13no.peaks (0.93, 3.75, 57.75 ppm; 3.97 A): 1 out of 5 assignments used, quality = 1.00: * QD1 LEU 93 + HA LEU 93 OK 100 100 100 100 3.2-3.8 3.9=100 QD1 LEU 118 - HA LEU 93 far 0 100 0 - 4.6-6.6 HB3 LEU 96 - HA LEU 93 far 0 92 0 - 5.7-7.4 QG1 VAL 88 - HA LEU 93 far 0 63 0 - 5.8-7.4 QD2 LEU 118 - HA LEU 93 far 0 83 0 - 7.0-8.8 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 1.6-1.9 881=100, 2.1/389=51, 3294/2.9=39, 3253/2.9=34...(15) QD1 LEU 89 - HA LEU 93 far 0 87 0 - 6.7-9.0 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 2.5-2.9 2.9=100 HA2 GLY 94 - HB2 LEU 93 far 0 100 0 - 5.0-5.8 HA LEU 62 - HB2 LEU 93 far 0 60 0 - 7.2-8.9 Violated in 0 structures by 0.00 A. Peak 393 from c13no.peaks (1.93, 1.93, 41.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 93 + HB2 LEU 93 OK 100 100 - 100 Peak 394 from c13no.peaks (2.00, 1.93, 41.68 ppm; 3.49 A): 1 out of 4 assignments used, quality = 1.00: * HG LEU 93 + HB2 LEU 93 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 PRO 109 - HB2 LEU 93 far 0 99 0 - 6.7-9.1 HB2 GLU 113 - HB2 LEU 93 far 0 83 0 - 9.2-11.0 HB3 GLU 60 - HB2 LEU 393 far 0 99 0 - 9.3-13.6 Violated in 0 structures by 0.00 A. Peak 395 from c13no.peaks (0.93, 1.93, 41.68 ppm; 3.57 A): 1 out of 5 assignments used, quality = 1.00: * QD1 LEU 93 + HB2 LEU 93 OK 100 100 100 100 2.0-3.0 3.1=100 QG1 VAL 88 - HB2 LEU 93 far 0 63 0 - 5.5-7.0 QD1 LEU 118 - HB2 LEU 93 far 0 100 0 - 6.1-8.5 HB3 LEU 96 - HB2 LEU 93 far 0 92 0 - 8.0-9.8 QD2 LEU 118 - HB2 LEU 93 far 0 83 0 - 8.4-10.7 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 2.4-3.1 3.1=100 QD1 LEU 89 - HB2 LEU 93 far 0 87 0 - 4.9-8.1 Violated in 0 structures by 0.00 A. Peak 397 from c13no.peaks (3.79, 3.79, 46.54 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 94 + HA3 GLY 94 OK 100 100 - 100 Peak 398 from c13no.peaks (4.50, 4.50, 51.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 95 + HA ALA 95 OK 100 100 - 100 Peak 399 from c13no.peaks (1.61, 4.50, 51.90 ppm; 3.12 A): 1 out of 4 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 - 7.5-9.9 QB ALA 95 - HA ALA 395 far 0 100 0 - 7.8-8.6 QG ARG 66 - HA ALA 95 far 0 81 0 - 9.7-12.5 Violated in 0 structures by 0.00 A. Peak 400 from c13no.peaks (4.50, 1.61, 20.52 ppm; 2.91 A): 1 out of 3 assignments used, quality = 1.00: * HA ALA 95 + QB ALA 95 OK 100 100 100 100 2.1-2.1 2.1=100 HA ALA 95 - QB ALA 395 far 0 100 0 - 7.8-8.6 HA LEU 87 - QB ALA 95 far 0 100 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 401 from c13no.peaks (1.61, 1.61, 20.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 95 + QB ALA 95 OK 100 100 - 100 Peak 402 from c13no.peaks (4.16, 4.16, 66.36 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 98 + HA PRO 98 OK 100 100 - 100 Peak 403 from c13no.peaks (2.40, 4.16, 66.36 ppm; 3.21 A): 1 out of 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 - 5.6-6.0 QG GLN 105 - HA PRO 98 far 0 100 0 - 7.0-8.2 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 8 assignments used, quality = 1.00: * HB3 PRO 98 + HA PRO 98 OK 100 100 100 100 2.3-2.3 2.3=100 HB VAL 104 - HA PRO 98 far 0 76 0 - 7.0-9.9 HB2 ARG 103 - HA PRO 98 far 0 99 0 - 7.1-8.5 HB2 GLU 53 - HA PRO 98 far 0 92 0 - 7.3-11.6 QB GLU 54 - HA PRO 98 far 0 60 0 - 7.9-12.2 HG LEU 93 - HA PRO 98 far 0 99 0 - 9.0-12.7 QB ARG 123 - HA PRO 98 far 0 92 0 - 9.3-11.8 HB3 PRO 126 - HA PRO 98 far 0 99 0 - 9.7-23.4 Violated in 0 structures by 0.00 A. Peak 405 from c13no.peaks (3.90, 4.16, 66.36 ppm; 4.26 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 98 + HA PRO 98 OK 100 100 100 100 4.1-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 406 from c13no.peaks (4.16, 2.40, 32.61 ppm; 3.26 A): 1 out of 4 assignments used, quality = 1.00: * HA PRO 98 + HB2 PRO 98 OK 100 100 100 100 2.7-2.7 2.3=100 HA GLU 99 - HB2 PRO 98 far 0 97 0 - 4.2-4.3 HA ALA 102 - HB2 PRO 98 far 0 60 0 - 5.5-6.6 HA ARG 103 - HB2 PRO 98 far 0 81 0 - 8.7-9.8 Violated in 0 structures by 0.00 A. Peak 407 from c13no.peaks (2.40, 2.40, 32.61 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 98 + HB2 PRO 98 OK 100 100 - 100 Peak 408 from c13no.peaks (1.99, 2.40, 32.61 ppm; 2.66 A): 1 out of 7 assignments used, quality = 1.00: * HB3 PRO 98 + HB2 PRO 98 OK 100 100 100 100 1.8-1.8 1.8=100 QB GLU 54 - HB2 PRO 98 far 0 60 0 - 7.5-12.1 HB2 GLU 53 - HB2 PRO 98 far 0 92 0 - 7.8-12.0 HB2 ARG 103 - HB2 PRO 98 far 0 99 0 - 8.4-10.0 HB VAL 104 - HB2 PRO 98 far 0 76 0 - 9.5-12.4 HB3 PRO 126 - HB2 PRO 98 far 0 99 0 - 9.7-24.4 QB ARG 123 - HB2 PRO 98 far 0 92 0 - 9.9-12.7 Violated in 0 structures by 0.00 A. Peak 409 from c13no.peaks (3.90, 2.40, 32.61 ppm; 4.08 A increased from 3.84 A): 1 out of 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 9 assignments used, quality = 1.00: * HA PRO 98 + HB3 PRO 98 OK 100 100 100 100 2.3-2.3 2.3=100 HA ALA 102 - HB VAL 104 far 0 37 0 - 4.9-7.5 HA ARG 103 - HB VAL 104 far 0 53 0 - 5.5-6.6 HA ALA 102 - HB3 PRO 98 far 0 60 0 - 5.5-6.6 HA GLU 99 - HB3 PRO 98 far 0 97 0 - 5.6-5.7 HA PRO 98 - HB VAL 104 far 0 74 0 - 7.0-9.9 HA GLU 99 - HB VAL 104 far 0 69 0 - 8.3-11.1 HA ARG 103 - HB3 PRO 98 far 0 81 0 - 9.3-10.3 HD2 PRO 112 - HB VAL 104 far 0 39 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 411 from c13no.peaks (2.40, 1.99, 32.61 ppm; 2.74 A): 1 out of 9 assignments used, quality = 1.00: * HB2 PRO 98 + HB3 PRO 98 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLN 101 - HB VAL 104 far 0 45 0 - 3.7-7.1 QG GLN 105 - HB VAL 104 far 0 74 0 - 4.7-6.9 HG2 GLU 114 - HB VAL 104 far 0 70 0 - 5.8-9.7 HG2 GLN 101 - HB3 PRO 98 far 0 71 0 - 7.2-7.8 QG GLN 105 - HB3 PRO 98 far 0 100 0 - 7.8-9.6 HB2 PRO 58 - HB VAL 104 far 0 72 0 - 8.9-11.3 HB2 PRO 98 - HB VAL 104 far 0 74 0 - 9.5-12.4 HG2 GLU 60 - HB VAL 404 far 0 72 0 - 9.9-14.5 Violated in 0 structures by 0.00 A. Peak 412 from c13no.peaks (1.99, 1.99, 32.61 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 PRO 98 + HB3 PRO 98 OK 100 100 - 100 HB VAL 104 + HB VAL 104 OK 49 49 - 100 Peak 413 from c13no.peaks (3.90, 1.99, 32.61 ppm; 4.05 A increased from 3.81 A): 1 out of 3 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 - 5.4-7.6 HD2 PRO 98 - HB VAL 104 far 0 74 0 - 9.7-12.5 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 11 assignments used, quality = 1.00: * QB GLU 99 + HA GLU 99 OK 100 100 100 100 2.1-2.2 2.5=100 HB2 GLU 125 - HA GLU 99 far 0 95 0 - 4.2-15.9 HG LEU 68 - HA PHE 50 far 0 84 0 - 6.4-8.6 QG PRO 126 - HA GLU 99 far 0 78 0 - 6.4-17.6 HB2 GLN 101 - HA GLU 99 far 0 97 0 - 6.6-7.0 HB3 PRO 97 - HA GLU 99 far 0 97 0 - 6.7-6.8 HB2 GLU 113 - HA PHE 350 far 0 45 0 - 6.9-10.5 QB GLU 54 - HA GLU 99 far 0 63 0 - 7.8-12.2 HG3 GLN 101 - HA GLU 99 far 0 99 0 - 8.1-8.8 HB2 GLU 125 - HA GLU 399 far 0 95 0 - 8.7-20.3 QG PRO 126 - HA GLU 399 far 0 78 0 - 9.4-21.1 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 4 assignments used, quality = 1.00: * QG GLU 99 + HA GLU 99 OK 100 100 100 100 2.6-3.3 1411=100, 243/3.6=39, 1192/3.0=30, 1613/2034=21...(9) HG3 GLU 60 - HA PHE 50 far 0 72 0 - 5.1-8.8 HB2 PRO 126 - HA GLU 99 far 0 68 0 - 7.4-20.6 HB VAL 88 - HA PHE 50 far 0 74 0 - 8.0-12.4 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 5 assignments used, quality = 1.00: * HA GLU 99 + QB GLU 99 OK 100 100 100 100 2.1-2.2 2.5=100 HD2 PRO 112 - HB2 GLU 113 far 0 45 0 - 4.0-5.0 HA PRO 98 - QB GLU 99 far 0 97 0 - 5.1-5.5 HA PHE 50 - HB2 GLU 413 far 0 54 0 - 6.9-10.5 HA ALA 102 - QB GLU 99 far 0 85 0 - 7.3-7.9 Violated in 0 structures by 0.00 A. Peak 418 from c13no.peaks (2.04, 2.04, 28.97 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB GLU 99 + QB GLU 99 OK 100 100 - 100 HB2 GLU 113 + HB2 GLU 113 OK 28 28 - 100 Peak 419 from c13no.peaks (2.34, 2.04, 28.97 ppm; 2.62 A): 1 out of 7 assignments used, quality = 1.00: * QG GLU 99 + QB GLU 99 OK 100 100 100 100 2.0-2.1 2.1=100 HG3 GLU 60 - HB2 GLU 413 far 0 48 0 - 3.2-6.8 HB VAL 88 - HB2 GLU 113 far 0 49 0 - 6.7-10.9 HB2 PRO 126 - QB GLU 99 far 0 68 0 - 7.0-17.6 HB2 PRO 126 - QB GLU 399 far 0 68 0 - 7.3-19.8 HB2 LEU 87 - HB2 GLU 113 far 0 53 0 - 9.4-12.8 HB VAL 88 - HB2 GLU 413 far 0 49 0 - 9.5-14.5 Violated in 0 structures by 0.00 A. Peak 420 from c13no.peaks (4.01, 4.01, 63.38 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ILE 100 + HA ILE 100 OK 100 100 - 100 Peak 421 from c13no.peaks (1.81, 4.01, 63.38 ppm; 3.80 A): 2 out of 4 assignments used, quality = 1.00: * HB ILE 100 + HA ILE 100 OK 100 100 100 100 2.4-2.7 3.0=100 HG2 ARG 103 + HA ILE 100 OK 55 87 65 97 2.2-4.2 3548=58, 2.9/3455=55, 1.8/3549=50, 4.8/737=27...(9) HG2 ARG 123 - HA ILE 100 far 0 99 0 - 4.4-8.7 HB3 ARG 124 - HA ILE 100 far 0 90 0 - 6.0-11.3 Violated in 0 structures by 0.00 A. Peak 422 from c13no.peaks (0.90, 4.01, 63.38 ppm; 3.09 A): 1 out of 5 assignments used, quality = 1.00: * QG2 ILE 100 + HA ILE 100 OK 100 100 100 100 2.0-2.3 3.2=90, 232/3.0=47, 3.2/424=37, 3.2/3482=32...(22) QQG VAL 104 - HA ILE 100 far 0 63 0 - 3.5-5.2 QD1 ILE 100 - HA ILE 100 far 0 83 0 - 4.1-4.2 HB3 LEU 96 - HA ILE 100 far 0 83 0 - 5.1-5.9 QD2 LEU 118 - HA ILE 100 far 0 92 0 - 7.3-8.9 Violated in 0 structures by 0.00 A. Peak 423 from c13no.peaks (1.58, 4.01, 63.38 ppm; 3.98 A): 2 out of 2 assignments used, quality = 1.00: * HG12 ILE 100 + HA ILE 100 OK 100 100 100 100 3.7-3.8 3.9=100 HB3 LEU 122 + HA ILE 100 OK 28 99 40 71 2.3-5.1 3.1/4005=58, 1611/422=13, 3.1/425=11, ~3994=8 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 3.4-3.7 2734=87, 1.8/3482=64, 3.2/422=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): 3 out of 5 assignments used, quality = 0.94: QG2 ILE 100 + HA ILE 100 OK 83 83 100 100 2.0-2.3 3.2=90, 232/3.0=47, 3.2/424=37, 3.2/3482=32...(21) QD1 LEU 122 + HA ILE 100 OK 52 97 73 74 1.7-3.9 4005=49, 4007/3461=10, 3994/3.0=9, 3543/3455=9...(10) QD2 LEU 122 + HA ILE 100 OK 24 96 40 63 1.9-5.5 2.1/4005=44, 4008/3461=8, 3.1/423=7, 4036/3549=6...(8) QQG VAL 104 - HA ILE 100 far 0 99 0 - 3.5-5.2 ! QD1 ILE 100 - HA ILE 100 far 0 100 0 - 4.1-4.2 Violated in 0 structures by 0.00 A. Peak 426 from c13no.peaks (4.01, 1.81, 38.78 ppm; 3.93 A): 1 out of 1 assignment used, quality = 1.00: * HA ILE 100 + HB ILE 100 OK 100 100 100 100 2.4-2.7 3.0=100 Violated in 0 structures by 0.00 A. Peak 427 from c13no.peaks (1.81, 1.81, 38.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB ILE 100 + HB ILE 100 OK 100 100 - 100 Peak 428 from c13no.peaks (0.90, 1.81, 38.78 ppm; 2.97 A): 2 out of 7 assignments used, quality = 1.00: * QG2 ILE 100 + HB ILE 100 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 ILE 100 + HB ILE 100 OK 81 83 100 97 2.4-2.5 3.2=78, 3488/3495=21, 3472/3464=19, 2728/3459=19...(16) QQG VAL 104 - HB ILE 100 poor 10 63 35 47 2.6-4.3 3591/3463=16, 3501/3460=13, 3592/3464=12, ~737=10...(6) HB3 LEU 96 - HB ILE 100 far 2 83 3 - 3.0-4.5 QD2 LEU 118 - HB ILE 100 far 0 92 0 - 6.4-8.0 QD1 ILE 100 - HB ILE 400 far 0 83 0 - 8.7-10.1 QG2 ILE 100 - HB ILE 400 far 0 100 0 - 10.0-11.9 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 2.4-2.5 2.9=100 HB3 LEU 122 - HB ILE 100 far 0 99 0 - 3.9-7.0 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 3.0-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 431 from c13no.peaks (0.88, 1.81, 38.78 ppm; 2.97 A): 3 out of 7 assignments used, quality = 1.00: * QD1 ILE 100 + HB ILE 100 OK 98 100 100 98 2.4-2.5 3.2=78, 3488/3495=26, 3472/3464=23, 2728/3459=22...(16) QG2 ILE 100 + HB ILE 100 OK 83 83 100 100 2.1-2.1 2.1=100 QQG VAL 104 + HB ILE 100 OK 20 99 35 59 2.6-4.3 3591/3463=25, 3592/3464=19, 3501/3460=16, ~737=10...(6) QD1 LEU 122 - HB ILE 100 poor 19 97 48 41 1.8-4.1 4005/3.0=33, 3994/3495=7, ~1611=3, ~425=3 QD2 LEU 122 - HB ILE 100 far 7 96 8 - 2.8-6.2 QD1 ILE 100 - HB ILE 400 far 0 100 0 - 8.7-10.1 QG2 ILE 100 - HB ILE 400 far 0 83 0 - 10.0-11.9 Violated in 0 structures by 0.00 A. Peak 432 from c13no.peaks (3.56, 3.56, 60.67 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLN 101 + HA GLN 101 OK 100 100 - 100 Peak 433 from c13no.peaks (2.06, 3.56, 60.67 ppm; 3.19 A): 2 out of 7 assignments used, quality = 1.00: * HB2 GLN 101 + HA GLN 101 OK 100 100 100 100 2.5-2.7 3.0=100 HG3 GLN 101 + HA GLN 101 OK 100 100 100 100 2.1-2.8 4089=62, 1.8/656=59, 4105/2.9=30, ~437=28...(23) QB GLU 99 - HA GLN 101 far 0 97 0 - 6.9-7.4 HB3 PRO 97 - HA GLN 101 far 0 78 0 - 7.6-8.0 HB3 PRO 58 - HA GLN 101 far 0 87 0 - 7.7-11.0 QG PRO 126 - HA GLN 101 far 0 97 0 - 8.6-17.4 HB3 PRO 58 - HA GLN 401 far 0 87 0 - 9.1-11.1 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 5 assignments used, quality = 0.98: * HG2 GLN 101 + HA GLN 101 OK 98 98 100 100 2.7-3.3 656=97, 1.8/4089=68, 437/3.0=68, 3596/3501=41...(20) QG GLU 99 - HA GLN 101 far 0 65 0 - 5.9-6.1 HB2 PRO 58 - HA GLN 101 far 0 63 0 - 7.7-9.7 HB2 PRO 58 - HA GLN 401 far 0 63 0 - 9.5-11.3 HG2 GLU 114 - HA GLN 101 far 0 71 0 - 9.6-11.5 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 2.5-2.7 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; 2.86 A): 1 out of 6 assignments used, quality = 0.97: * HG2 GLN 101 + HB2 GLN 101 OK 97 98 100 98 2.2-2.3 3.0=87, 434/3.0=34, 1194/4.5=22, 4109/1134=22...(16) QG GLU 99 - HB2 GLU 125 far 0 49 0 - 4.3-13.6 QG GLU 99 - HB2 GLN 101 far 0 65 0 - 4.9-5.2 QG GLU 99 - HB2 GLU 425 far 0 49 0 - 5.8-15.7 HB2 PRO 58 - HB2 GLN 101 far 0 63 0 - 6.8-8.9 HB2 PRO 58 - HB2 GLN 401 far 0 63 0 - 9.3-11.0 Violated in 0 structures by 0.00 A. Peak 438 from c13no.peaks (4.13, 4.13, 55.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 102 + HA ALA 102 OK 100 100 - 100 Peak 439 from c13no.peaks (1.45, 4.13, 55.31 ppm; 2.83 A): 1 out of 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 - 9.0-10.1 Violated in 0 structures by 0.00 A. Peak 440 from c13no.peaks (4.13, 1.45, 18.62 ppm; 2.56 A): 1 out of 3 assignments used, quality = 1.00: * HA ALA 102 + QB ALA 102 OK 100 100 100 100 2.1-2.1 2.1=100 HA PRO 98 - QB ALA 102 poor 17 60 28 - 2.3-3.3 HA GLU 99 - QB ALA 102 far 0 85 0 - 3.4-4.0 Violated in 0 structures by 0.00 A. Peak 441 from c13no.peaks (1.45, 1.45, 18.62 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB ALA 102 + QB ALA 102 OK 100 100 - 100 QB ALA 42 + QB ALA 42 OK 66 66 - 100 Peak 442 from c13no.peaks (4.18, 4.18, 58.27 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ARG 103 + HA ARG 103 OK 100 100 - 100 HA LEU 86 + HA LEU 86 OK 66 66 - 100 Peak 443 from c13no.peaks (2.00, 4.18, 58.27 ppm; 3.18 A increased from 2.99 A): 1 out of 12 assignments used, quality = 1.00: * HB2 ARG 103 + HA ARG 103 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 PRO 126 - HA ARG 103 far 0 93 0 - 5.6-18.9 QB GLN 82 - HA LEU 86 far 0 69 0 - 6.2-8.4 HB2 GLU 81 - HA LEU 86 far 0 54 0 - 7.3-10.7 QB ARG 70 - HA LEU 386 far 0 55 0 - 7.5-8.7 QB ARG 123 - HA ARG 103 far 0 78 0 - 8.6-11.2 HG LEU 93 - HA LEU 86 far 0 69 0 - 8.8-12.4 HG LEU 93 - HA ARG 103 far 0 100 0 - 8.9-12.6 QB ARG 70 - HA LEU 86 far 0 55 0 - 9.0-10.4 HB2 PRO 109 - HA ARG 103 far 0 100 0 - 9.3-10.5 HB3 PRO 98 - HA ARG 103 far 0 99 0 - 9.3-10.3 HB2 GLU 113 - HA LEU 86 far 0 49 0 - 9.7-12.5 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 8 assignments used, quality = 1.00: * HB3 ARG 103 + HA ARG 103 OK 100 100 100 100 2.2-2.7 3.0=100 HG LEU 122 - HA ARG 103 far 0 85 0 - 5.9-7.4 HB3 PRO 112 - HA LEU 86 far 0 67 0 - 6.7-10.1 HB2 LEU 93 - HA LEU 86 far 0 58 0 - 8.0-10.1 HB3 GLU 125 - HA ARG 103 far 0 83 0 - 8.1-14.4 HG LEU 118 - HA ARG 103 far 0 85 0 - 8.2-9.7 HB3 GLU 81 - HA LEU 86 far 0 43 0 - 8.8-11.8 HB2 ARG 124 - HA ARG 103 far 0 87 0 - 8.9-15.9 Violated in 0 structures by 0.00 A. Peak 445 from c13no.peaks (3.24, 4.18, 58.27 ppm; 3.92 A): 1 out of 7 assignments used, quality = 1.00: * QD ARG 103 + HA ARG 103 OK 100 100 100 100 2.0-3.9 3552=99, 2.5/3544=65, 3560/3.0=49, 2.5/3545=41...(16) HD2 ARG 70 - HA LEU 386 far 0 57 0 - 6.9-9.4 HA LEU 73 - HA LEU 86 far 0 65 0 - 7.8-9.2 HD2 ARG 108 - HA ARG 103 far 0 65 0 - 8.3-12.8 QD ARG 124 - HA ARG 103 far 0 76 0 - 8.6-16.2 HB2 PHE 47 - HA LEU 86 far 0 34 0 - 9.0-10.9 HD3 PRO 97 - HA ARG 103 far 0 99 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 446 from c13no.peaks (4.18, 2.00, 31.19 ppm; 3.58 A): 1 out of 3 assignments used, quality = 1.00: * HA ARG 103 + HB2 ARG 103 OK 100 100 100 100 2.4-3.0 3.0=100 HA LEU 118 - HB2 ARG 103 far 0 97 0 - 5.5-7.3 HA PRO 98 - HB2 ARG 103 far 0 81 0 - 7.1-8.5 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 = 0.90: * HG2 ARG 103 + HB2 ARG 103 OK 90 100 100 90 2.2-2.6 2.9=68, 235/3568=23, 3545/3.0=15, ~3544=14...(11) HB2 LEU 122 - HB2 ARG 103 far 7 92 8 - 2.5-4.8 HB ILE 100 - HB2 ARG 103 far 0 87 0 - 4.1-5.3 HG2 ARG 123 - HB2 ARG 103 far 0 97 0 - 6.6-10.6 Violated in 1 structures by 0.00 A. Peak 449 from c13no.peaks (3.24, 2.00, 31.19 ppm; 3.66 A): 1 out of 3 assignments used, quality = 1.00: * QD ARG 103 + HB2 ARG 103 OK 100 100 100 100 2.7-3.4 3.3=100 HD3 PRO 97 - HB2 ARG 103 far 0 99 0 - 7.5-8.9 QD ARG 124 - HB2 ARG 103 far 0 76 0 - 7.5-13.8 Violated in 0 structures by 0.00 A. Peak 450 from c13no.peaks (3.80, 3.80, 65.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA VAL 104 + HA VAL 104 OK 100 100 - 100 Peak 451 from c13no.peaks (1.97, 3.80, 65.63 ppm; 3.58 A): 1 out of 5 assignments used, quality = 1.00: * HB VAL 104 + HA VAL 104 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 PRO 109 - HA VAL 104 far 0 71 0 - 4.6-5.9 HB3 GLN 101 - HA VAL 104 far 0 92 0 - 7.4-8.1 QB ARG 123 - HA VAL 104 far 0 99 0 - 8.0-11.1 HB3 PRO 126 - HA VAL 104 far 0 90 0 - 8.3-18.6 Violated in 0 structures by 0.00 A. Peak 452 from c13no.peaks (0.87, 3.80, 65.63 ppm; 2.92 A): 1 out of 5 assignments used, quality = 1.00: * QQG VAL 104 + HA VAL 104 OK 100 100 100 100 1.9-2.5 2.3=100 QD1 LEU 122 - HA VAL 104 poor 13 100 38 36 1.9-5.3 726/3.0=13, 3994/3572=9, 4007/7.3=6, 3556/6.2=6...(7) QD2 LEU 122 - HA VAL 104 far 0 100 0 - 3.6-7.6 QG2 ILE 100 - HA VAL 104 far 0 63 0 - 5.9-7.6 QD1 ILE 100 - HA VAL 104 far 0 99 0 - 6.8-8.3 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 9 assignments used, quality = 1.00: * HA VAL 104 + HB VAL 104 OK 100 100 100 100 2.3-3.0 3.0=100 HA3 GLY 94 - HB VAL 104 far 0 98 0 - 6.2-9.5 HD3 PRO 58 - HB VAL 404 far 0 87 0 - 7.0-9.3 HA2 GLY 110 - HB VAL 104 far 0 78 0 - 7.7-11.2 HD2 PRO 97 - HB VAL 104 far 0 81 0 - 7.9-10.7 HD2 PRO 97 - HB3 PRO 98 far 0 53 0 - 8.2-8.2 HA3 GLY 94 - HB3 PRO 98 far 0 70 0 - 8.3-9.4 HA GLU 113 - HB VAL 104 far 0 100 0 - 8.6-12.2 HD3 PRO 112 - HB VAL 104 far 0 98 0 - 9.3-11.5 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 10 assignments used, quality = 1.00: * QQG VAL 104 + HB VAL 104 OK 100 100 100 100 1.9-1.9 1.9=100 QD1 LEU 122 - HB VAL 104 far 5 100 5 - 2.4-6.2 QD2 LEU 122 - HB VAL 104 far 0 100 0 - 4.9-8.2 QD1 ILE 100 - HB VAL 104 far 0 99 0 - 5.1-7.6 QG2 ILE 100 - HB VAL 104 far 0 63 0 - 5.2-7.7 QQG VAL 104 - HB3 PRO 98 far 0 74 0 - 7.3-8.3 QG2 ILE 100 - HB3 PRO 98 far 0 39 0 - 8.0-8.7 QD1 ILE 100 - HB3 PRO 98 far 0 71 0 - 8.1-8.4 QD1 LEU 122 - HB3 PRO 98 far 0 74 0 - 8.3-10.1 QD2 LEU 122 - HB3 PRO 98 far 0 73 0 - 8.6-11.5 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 5 assignments used, quality = 1.00: * QB GLN 105 + HA GLN 105 OK 100 100 100 100 2.5-2.5 2.5=100 HG2 PRO 109 - HA GLN 105 far 0 97 0 - 3.1-5.1 HB2 LEU 118 - HA GLN 105 far 0 68 0 - 6.4-8.0 QB GLU 114 - HA GLN 105 far 0 85 0 - 7.3-9.3 QB GLN 59 - HA GLN 405 far 0 92 0 - 9.3-13.0 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 3 assignments used, quality = 0.98: * QG GLN 105 + HA GLN 105 OK 98 100 100 98 2.0-2.6 3.3=89, 1215/3.0=38, ~1216=25, 2.3/517=23...(8) HG2 GLN 101 - HA GLN 105 far 0 68 0 - 5.6-8.0 HG2 GLU 114 - HA GLN 105 far 0 97 0 - 7.4-9.5 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 5 assignments used, quality = 1.00: * HA GLN 105 + QB GLN 105 OK 100 100 100 100 2.5-2.5 2.5=100 QA GLY 106 - QB GLN 105 far 0 78 0 - 3.5-3.7 QA GLY 127 - QB GLN 105 far 0 99 0 - 7.5-20.2 HA PRO 112 - QB GLN 105 far 0 99 0 - 9.3-11.1 HA GLN 91 - QB GLN 105 far 0 100 0 - 9.8-12.6 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 4 assignments used, quality = 1.00: * QG GLN 105 + QB GLN 105 OK 100 100 100 100 2.0-2.0 2.1=100 HG2 GLN 101 - QB GLN 105 far 0 68 0 - 4.5-6.7 HB2 PRO 98 - QB GLN 105 far 0 100 0 - 7.6-9.2 HG2 GLU 114 - QB GLN 105 far 0 97 0 - 9.0-10.8 Violated in 0 structures by 0.00 A. Peak 464 from c13no.peaks (3.95, 3.95, 46.37 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QA GLY 106 + QA GLY 106 OK 100 100 - 100 QA GLY 121 + QA GLY 121 OK 43 43 - 100 Peak 465 from c13no.peaks (4.33, 4.33, 55.72 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA GLN 107 + HA GLN 107 OK 100 100 - 100 HA ALA 61 + HA ALA 61 OK 91 91 - 100 HA ARG 108 + HA ARG 108 OK 54 54 - 100 Peak 466 from c13no.peaks (2.30, 4.33, 55.72 ppm; 3.11 A): 1 out of 9 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 far 0 84 0 - 3.8-6.0 QB GLN 107 - HA ARG 108 far 0 61 0 - 4.1-5.1 HB VAL 88 - HA ALA 61 far 0 67 0 - 5.9-10.7 HG3 GLU 114 - HA ARG 108 far 0 30 0 - 7.1-8.5 HB VAL 88 - HA ALA 361 far 0 67 0 - 8.0-11.1 HG3 GLU 114 - HA GLN 107 far 0 60 0 - 8.1-11.0 HB2 PRO 126 - HA GLN 107 far 0 95 0 - 9.6-24.5 HG2 PRO 97 - HA ALA 61 far 0 85 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 467 from c13no.peaks (2.44, 4.33, 55.72 ppm; 3.54 A): 1 out of 5 assignments used, quality = 1.00: * QG GLN 107 + HA GLN 107 OK 100 100 100 100 2.0-3.4 3.4=100 QG GLN 107 - HA ARG 108 far 0 61 0 - 4.4-6.5 HG2 GLU 113 - HA ALA 361 far 0 59 0 - 4.5-8.5 HG3 GLN 59 - HA ALA 361 far 0 91 0 - 5.4-8.4 HG3 GLN 59 - HA ALA 61 far 0 91 0 - 8.2-9.8 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 - 4.1-5.1 HA LEU 122 - QB GLN 107 far 0 89 0 - 8.0-11.2 HB2 SER 111 - QB GLN 107 far 0 87 0 - 8.7-10.5 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 5 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 - 5.1-9.1 HG LEU 93 - HA PRO 109 far 0 99 0 - 5.4-9.7 HB2 GLU 113 - HA PRO 109 far 0 68 0 - 7.2-9.3 HB3 GLU 60 - HA PRO 409 far 0 93 0 - 9.0-12.8 Violated in 0 structures by 0.00 A. Peak 473 from c13no.peaks (2.10, 4.46, 62.99 ppm; 4.16 A increased from 3.70 A): 2 out of 7 assignments used, quality = 1.00: * HG2 PRO 109 + HA PRO 109 OK 100 100 100 100 3.9-4.0 3.8=100 QB GLU 114 + HA PRO 109 OK 81 99 83 99 2.0-4.5 3856=93, 2.5/3867=57, 2.5/3862=54, 477/2.3=31...(7) HB2 LEU 118 - HA PRO 109 far 0 92 0 - 6.6-8.3 QB GLN 59 - HA PRO 409 far 0 100 0 - 7.5-12.7 QB GLN 105 - HA PRO 109 far 0 97 0 - 7.8-8.9 HB2 GLU 60 - HA PRO 409 far 0 83 0 - 9.4-12.6 HB2 PRO 112 - HA PRO 109 far 0 99 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 474 from c13no.peaks (3.66, 4.46, 62.99 ppm; 4.96 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 109 + HA PRO 109 OK 100 100 100 100 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 475 from c13no.peaks (4.46, 1.99, 32.18 ppm; 3.61 A): 2 out of 2 assignments used, quality = 1.00: * HA PRO 109 + HB2 PRO 109 OK 100 100 100 100 2.3-2.3 2.3=100 HA PRO 126 + HB3 PRO 126 OK 66 66 100 100 2.3-2.3 2.3=100 Violated in 0 structures by 0.00 A. Peak 476 from c13no.peaks (1.99, 1.99, 32.18 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 PRO 109 + HB2 PRO 109 OK 100 100 - 100 HB3 PRO 126 + HB3 PRO 126 OK 95 95 - 100 Peak 477 from c13no.peaks (2.10, 1.99, 32.18 ppm; 3.01 A increased from 2.54 A): 2 out of 11 assignments used, quality = 1.00: * HG2 PRO 109 + HB2 PRO 109 OK 100 100 100 100 2.3-3.0 2.3=100 QB GLU 114 + HB2 PRO 109 OK 52 99 75 70 1.8-4.1 3856/2.3=33, 4.0/3704=21, ~3867=17, ~3862=16...(6) HB2 LEU 118 - HB2 PRO 109 far 0 92 0 - 4.7-6.1 QB GLN 59 - HB2 PRO 409 far 0 100 0 - 6.1-11.1 QB GLN 105 - HB2 PRO 109 far 0 97 0 - 6.9-8.4 HB2 GLU 60 - HB2 PRO 409 far 0 83 0 - 8.0-11.0 HB2 PRO 112 - HB2 PRO 109 far 0 99 0 - 8.5-9.4 HB2 LEU 118 - HB3 PRO 126 far 0 88 0 - 8.6-18.4 HG3 PRO 97 - HB3 PRO 426 far 0 97 0 - 8.9-19.5 HG3 PRO 97 - HB3 PRO 126 far 0 97 0 - 9.0-20.3 QB GLN 105 - HB3 PRO 126 far 0 93 0 - 9.6-20.8 Violated in 0 structures by 0.00 A. Peak 478 from c13no.peaks (3.66, 1.99, 32.18 ppm; 4.36 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 109 + HB2 PRO 109 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 480 from c13no.peaks (3.82, 4.28, 45.43 ppm; 2.90 A): 1 out of 5 assignments used, quality = 1.00: * HA2 GLY 110 + HA3 GLY 110 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 PRO 112 - HA3 GLY 110 far 0 95 0 - 5.5-6.9 HA VAL 104 - HA3 GLY 110 far 0 78 0 - 8.4-10.6 HA ARG 48 - HA3 GLY 110 far 0 92 0 - 9.5-13.2 HA GLU 113 - HA3 GLY 110 far 0 81 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 481 from c13no.peaks (4.28, 3.82, 45.43 ppm; 2.93 A): 1 out of 2 assignments used, quality = 1.00: * HA3 GLY 110 + HA2 GLY 110 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 SER 111 - HA2 GLY 110 far 0 60 0 - 4.9-6.1 Violated in 0 structures by 0.00 A. Peak 482 from c13no.peaks (3.82, 3.82, 45.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 110 + HA2 GLY 110 OK 100 100 - 100 Peak 483 from c13no.peaks (3.98, 3.98, 66.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 112 + HA PRO 112 OK 100 100 - 100 Peak 484 from c13no.peaks (2.10, 3.98, 66.42 ppm; 3.65 A): 1 out of 14 assignments used, quality = 1.00: * HB2 PRO 112 + HA PRO 112 OK 100 100 100 100 2.7-2.7 2.3=100 QB GLN 59 - HA PRO 412 poor 17 96 43 43 1.5-5.2 1041/2.3=8, 2.5/2204=7, 130=6, 152/108=5...(12) HB2 GLU 60 - HA PRO 412 far 0 63 0 - 3.9-7.9 QB GLN 59 - HA PRO 112 far 0 96 0 - 5.0-11.4 QB GLU 114 - HA PRO 112 far 0 90 0 - 5.4-6.4 HG2 PRO 109 - HA PRO 112 far 0 99 0 - 5.7-7.0 HB3 PRO 58 - HA PRO 412 far 0 76 0 - 5.8-10.4 HB3 PRO 58 - HA PRO 112 far 0 76 0 - 7.3-9.8 HB2 LEU 118 - HA PRO 112 far 0 76 0 - 7.3-9.7 QB GLU 85 - HA PRO 112 far 0 71 0 - 7.6-11.2 QB GLU 67 - HA PRO 412 far 0 73 0 - 7.8-11.4 QB GLN 105 - HA PRO 112 far 0 100 0 - 9.3-11.1 HB2 PRO 112 - HA PRO 412 far 0 100 0 - 10.0-12.2 HB2 GLU 60 - HA PRO 112 far 0 63 0 - 10.0-13.9 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 3.9-4.0 3.8=100 Violated in 0 structures by 0.00 A. Peak 486 from c13no.peaks (3.98, 2.10, 32.80 ppm; 3.52 A): 1 out of 8 assignments used, quality = 1.00: * HA PRO 112 + HB2 PRO 112 OK 100 100 100 100 2.7-2.7 2.3=100 HA GLN 59 - HB2 PRO 412 poor 13 73 35 50 2.3-6.6 2216/897=13, 128=10, 2290/2275=9, 111/159=7...(11) HA PHE 92 - HB2 PRO 112 far 0 95 0 - 4.6-6.0 HA GLN 59 - HB2 PRO 112 far 0 73 0 - 5.2-8.8 HB3 SER 111 - HB2 PRO 112 far 0 93 0 - 6.6-7.0 HA PHE 92 - HB2 PRO 412 far 0 95 0 - 7.6-9.5 HA GLN 91 - HB2 PRO 112 far 0 97 0 - 7.9-9.0 HA PRO 112 - HB2 PRO 412 far 0 100 0 - 10.0-12.2 Violated in 0 structures by 0.00 A. Peak 487 from c13no.peaks (2.10, 2.10, 32.80 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 PRO 112 + HB2 PRO 112 OK 100 100 - 100 HB3 PRO 38 + HB3 PRO 38 OK 70 70 - 100 Peak 488 from c13no.peaks (2.54, 2.10, 32.80 ppm; 3.71 A): 1 out of 2 assignments used, quality = 1.00: * HG2 PRO 112 + HB2 PRO 112 OK 100 100 100 100 2.3-2.7 2.3=100 HG2 PRO 112 - HB2 PRO 412 far 0 100 0 - 9.3-12.3 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 8 assignments used, quality = 1.00: * HB2 GLU 113 + HA GLU 113 OK 100 100 100 100 2.6-3.0 3.0=100 HB3 GLU 60 - HA GLU 413 lone 5 96 73 8 1.5-4.4 2251/8158=7 HG LEU 68 - HA ARG 66 far 0 37 0 - 6.6-8.6 HB2 PRO 109 - HA GLU 113 far 0 68 0 - 7.2-8.7 HB2 GLU 81 - HA ARG 366 far 0 57 0 - 8.8-12.8 HG LEU 93 - HA GLU 113 far 0 83 0 - 8.9-12.4 HG LEU 68 - HA GLU 413 far 0 76 0 - 9.1-12.4 HB2 GLU 113 - HA ARG 366 far 0 58 0 - 9.5-12.6 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 8 assignments used, quality = 0.98: * HG3 GLU 113 + HA GLU 113 OK 98 100 98 100 2.1-3.3 1431=100, 1.8/1429=63, 1267/2.9=45, ~1266=28...(12) HG3 PRO 58 - HA GLU 413 far 0 60 0 - 6.2-9.8 HG3 GLU 67 - HA ARG 66 far 0 26 0 - 6.9-7.3 HG3 GLU 113 - HA ARG 366 far 0 58 0 - 8.4-11.5 HB2 MET 83 - HA ARG 366 far 0 57 0 - 8.6-10.8 HB2 MET 83 - HA ARG 66 far 0 57 0 - 9.0-12.0 HG3 GLU 67 - HA GLU 413 far 0 57 0 - 9.7-12.5 HG3 PRO 58 - HA GLU 113 far 0 60 0 - 9.9-12.4 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 9 assignments used, quality = 1.00: * HG2 GLU 113 + HA GLU 113 OK 100 100 100 100 2.5-3.4 1429=100, 1.8/1431=82, 1266/2.9=50, ~1267=34...(15) HG3 GLN 64 - HA GLU 413 far 4 89 5 - 3.6-7.3 HG3 GLN 59 - HA GLU 413 far 0 90 0 - 4.9-9.2 HG3 GLN 71 - HA ARG 66 far 0 47 0 - 6.3-9.1 HG3 GLN 64 - HA ARG 66 far 0 46 0 - 6.7-9.7 QB GLU 90 - HA ARG 66 far 0 56 0 - 6.8-9.7 HG3 GLN 59 - HA GLU 113 far 0 90 0 - 7.2-11.6 HG2 GLU 113 - HA ARG 366 far 0 58 0 - 7.8-10.6 QB GLU 90 - HA ARG 366 far 0 56 0 - 8.2-12.1 Violated in 0 structures by 0.00 A. Peak 493 from c13no.peaks (3.80, 2.02, 29.02 ppm; 3.29 A): 1 out of 15 assignments used, quality = 1.00: * HA GLU 113 + HB2 GLU 113 OK 100 100 100 100 2.6-3.0 3.0=100 HD2 PRO 97 - QB GLU 99 far 0 42 0 - 5.4-6.5 HD3 PRO 112 - HB2 GLU 113 far 0 99 0 - 5.5-6.5 HD2 PRO 126 - QB GLU 99 far 0 36 0 - 6.0-14.9 HA LYS 80 - HB2 GLU 81 far 0 64 0 - 6.5-6.6 HD2 PRO 126 - QB GLU 399 far 0 36 0 - 7.0-17.2 HA LEU 62 - HB2 GLU 413 far 0 89 0 - 7.8-10.5 HA2 GLY 110 - HB2 GLU 113 far 0 81 0 - 8.3-9.8 HA ARG 66 - HB2 GLU 381 far 0 67 0 - 8.8-12.8 HD3 PRO 58 - HB2 GLU 413 far 0 89 0 - 9.0-10.4 HD3 PRO 112 - HB2 GLU 81 far 0 64 0 - 9.2-14.9 HA VAL 104 - QB GLU 99 far 0 59 0 - 9.4-10.5 HA ARG 66 - HB2 GLU 413 far 0 100 0 - 9.5-12.6 HA LEU 62 - HB2 GLU 113 far 0 89 0 - 9.7-12.2 HD3 PRO 58 - QB GLU 399 far 0 46 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 494 from c13no.peaks (2.02, 2.02, 29.02 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 GLU 113 + HB2 GLU 113 OK 100 100 - 100 HB2 GLU 81 + HB2 GLU 81 OK 66 66 - 100 QB GLU 99 + QB GLU 99 OK 28 28 - 100 Peak 495 from c13no.peaks (2.22, 2.02, 29.02 ppm; 2.83 A): 2 out of 8 assignments used, quality = 0.78: HG3 GLU 81 + HB2 GLU 81 OK 61 66 98 95 2.2-2.9 2.9=92, 2913/4.0=20, 1058/4.6=18 * HG3 GLU 113 + HB2 GLU 113 OK 43 100 45 96 2.5-3.0 3.0=86, 1431/3.0=37, 1267/3829=23, ~1429=18...(6) HG3 GLU 67 - HB2 GLU 381 far 0 31 0 - 4.6-7.6 HB2 MET 83 - HB2 GLU 81 far 0 66 0 - 6.9-8.9 HG3 GLU 67 - HB2 GLU 413 far 0 57 0 - 8.3-11.3 HG3 PRO 58 - QB GLU 399 far 0 28 0 - 8.6-11.1 HG3 PRO 58 - HB2 GLU 413 far 0 60 0 - 9.1-12.6 HG3 PRO 58 - QB GLU 99 far 0 28 0 - 9.4-13.6 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 8 assignments used, quality = 1.00: * HG2 GLU 113 + HB2 GLU 113 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 GLN 64 - HB2 GLU 413 far 2 89 3 - 3.0-7.1 QG GLN 82 - HB2 GLU 81 far 0 49 0 - 3.9-6.2 HG3 GLN 71 - HB2 GLU 381 far 0 55 0 - 6.7-11.7 HG3 GLN 59 - HB2 GLU 413 far 0 90 0 - 6.8-11.8 QB GLU 90 - HB2 GLU 113 far 0 99 0 - 8.3-11.9 QG GLN 107 - HB2 GLU 113 far 0 65 0 - 9.5-12.8 QB GLU 90 - HB2 GLU 81 far 0 65 0 - 9.6-13.5 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; 3.63 A increased from 3.23 A): 1 out of 13 assignments used, quality = 0.97: * HG3 GLU 114 + HA GLU 114 OK 97 100 98 100 3.4-3.6 1446=95, 3864/3.0=53, 3865/3.6=39, ~1276=34...(9) HG2 PRO 58 - HA TYR 52 far 0 65 0 - 5.9-7.1 QB GLN 107 - HA GLU 114 far 0 60 0 - 6.0-8.0 HG2 PRO 58 - HA TYR 352 far 0 65 0 - 6.5-7.8 HG2 PRO 97 - HA TYR 52 far 0 59 0 - 6.6-8.2 QG GLU 54 - HA TYR 52 far 0 67 0 - 7.0-7.8 HB VAL 119 - HA TYR 352 far 0 69 0 - 7.1-10.5 HB VAL 119 - HA GLU 114 far 0 100 0 - 7.8-10.3 HB2 GLN 64 - HA GLU 414 far 0 95 0 - 7.9-11.6 HB2 GLN 64 - HA TYR 52 far 0 60 0 - 8.4-9.9 HB VAL 119 - HA TYR 52 far 0 69 0 - 8.6-10.7 HB2 LEU 89 - HA GLU 114 far 0 100 0 - 8.9-11.6 HG2 PRO 58 - HA GLU 414 far 0 98 0 - 9.6-11.0 Violated in 1 structures by 0.01 A. Peak 503 from c13no.peaks (2.11, 4.09, 59.29 ppm; 3.09 A): 1 out of 17 assignments used, quality = 1.00: * QB GLU 114 + HA GLU 114 OK 100 100 100 100 2.1-2.2 2.5=100 HB2 GLU 60 - HA TYR 52 far 8 61 13 - 2.4-5.4 QB GLN 59 - HA GLU 414 far 0 100 0 - 4.6-9.8 QB GLN 59 - HA TYR 352 far 0 68 0 - 5.0-10.2 HB2 GLU 60 - HA GLU 414 far 0 96 0 - 5.1-7.2 HG2 PRO 109 - HA GLU 114 far 0 99 0 - 5.8-7.4 HG3 PRO 97 - HA TYR 52 far 0 59 0 - 5.9-7.4 QB GLN 59 - HA TYR 52 far 0 68 0 - 6.4-7.5 HB2 LEU 118 - HA GLU 114 far 0 99 0 - 6.5-7.1 HB2 PRO 112 - HA GLU 114 far 0 90 0 - 7.1-8.1 HB2 PRO 112 - HA TYR 352 far 0 56 0 - 7.8-10.0 HB3 GLN 64 - HA GLU 414 far 0 65 0 - 8.7-11.3 HG3 PRO 98 - HA TYR 52 far 0 61 0 - 9.6-10.6 QG GLU 90 - HA GLU 114 far 0 68 0 - 9.6-13.1 HB3 GLN 64 - HA TYR 52 far 0 38 0 - 9.8-10.9 QB GLN 59 - HA GLU 114 far 0 100 0 - 9.8-15.3 QB GLU 114 - HA TYR 352 far 0 69 0 - 10.0-11.4 Violated in 0 structures by 0.00 A. Peak 504 from c13no.peaks (2.39, 4.09, 59.29 ppm; 3.34 A): 0 out of 6 assignments used, quality = 0.00: HG2 GLU 60 + HA TYR 52 far 8 56 15 - 2.6-6.0 * HG2 GLU 114 + HA GLU 114 far 0 100 0 - 3.5-4.2 HG2 GLU 60 + HA GLU 414 far 0 90 0 - 4.6-7.6 HB2 PRO 58 + HA TYR 52 far 0 68 0 - 4.8-6.3 HB2 PRO 58 + HA TYR 352 far 0 68 0 - 7.0-8.9 HG2 GLN 101 + HA TYR 52 far 0 56 0 - 7.1-8.3 Violated in 16 structures by 0.35 A. Peak 509 from c13no.peaks (4.09, 2.11, 30.97 ppm; 3.33 A): 1 out of 5 assignments used, quality = 1.00: * HA GLU 114 + QB GLU 114 OK 100 100 100 100 2.1-2.2 2.5=100 HA ALA 63 - QB GLU 414 far 0 93 0 - 8.4-10.7 HA GLU 85 - QB GLU 114 far 0 93 0 - 9.0-11.4 HD2 PRO 58 - QB GLU 414 far 0 100 0 - 9.8-11.0 HA TYR 52 - QB GLU 414 far 0 93 0 - 10.0-11.4 Violated in 0 structures by 0.00 A. Peak 510 from c13no.peaks (2.27, 2.11, 30.97 ppm; 3.06 A): 1 out of 7 assignments used, quality = 1.00: * HG3 GLU 114 + QB GLU 114 OK 100 100 100 100 2.3-2.5 2.5=100 QB GLN 107 - QB GLU 114 far 0 60 0 - 4.5-6.6 HB2 LEU 89 - QB GLU 114 far 0 100 0 - 7.0-9.8 HB2 GLN 64 - QB GLU 414 far 0 95 0 - 7.7-11.4 HB VAL 119 - QB GLU 114 far 0 100 0 - 7.9-10.4 HG3 GLU 85 - QB GLU 114 far 0 97 0 - 9.6-13.1 HG2 PRO 58 - QB GLU 414 far 0 98 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 511 from c13no.peaks (2.11, 2.11, 30.97 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLU 114 + QB GLU 114 OK 100 100 - 100 Peak 512 from c13no.peaks (2.39, 2.11, 30.97 ppm; 3.26 A): 1 out of 5 assignments used, quality = 1.00: * HG2 GLU 114 + QB GLU 114 OK 100 100 100 100 2.1-2.2 2.5=100 HG2 GLU 60 - QB GLU 414 far 0 90 0 - 5.6-8.6 QG GLN 105 - QB GLU 114 far 0 97 0 - 8.0-10.5 HG2 GLN 101 - QB GLU 114 far 0 90 0 - 9.0-11.5 HG2 GLU 67 - QB GLU 414 far 0 90 0 - 9.9-13.2 Violated in 0 structures by 0.00 A. Peak 513 from c13no.peaks (3.94, 3.94, 55.53 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ALA 115 + HA ALA 115 OK 100 100 - 100 HA ALA 116 + HA ALA 116 OK 88 88 - 100 Peak 514 from c13no.peaks (1.41, 3.94, 55.53 ppm; 3.10 A): 1 out of 7 assignments used, quality = 1.00: * QB ALA 115 + HA ALA 115 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 115 - HA ALA 116 far 0 95 0 - 3.6-3.7 HG LEU 62 - HA ALA 116 far 0 88 0 - 6.6-9.4 QB ALA 55 - HA ALA 416 far 0 56 0 - 8.1-9.2 HG LEU 62 - HA ALA 416 far 0 88 0 - 8.5-11.1 HG LEU 62 - HA ALA 115 far 0 96 0 - 8.6-12.0 QB ALA 55 - HA ALA 415 far 0 63 0 - 8.7-10.7 Violated in 0 structures by 0.00 A. Peak 515 from c13no.peaks (3.94, 1.41, 18.89 ppm; 2.89 A): 1 out of 6 assignments used, quality = 1.00: * HA ALA 115 + QB ALA 115 OK 100 100 100 100 2.1-2.1 2.1=100 HA ALA 116 - QB ALA 115 far 0 96 0 - 3.6-3.7 HA GLN 59 - QB ALA 415 far 0 85 0 - 4.3-7.4 HA LEU 89 - QB ALA 115 far 0 100 0 - 4.8-6.6 HA GLN 59 - QB ALA 115 far 0 85 0 - 6.2-9.4 QA GLY 106 - QB ALA 115 far 0 92 0 - 7.7-8.7 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 3 assignments used, quality = 1.00: * QB ALA 116 + HA ALA 116 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 116 - HA ALA 115 far 0 95 0 - 5.0-5.0 QB ALA 116 - HA ALA 416 far 0 100 0 - 8.1-8.8 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 6 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 - 7.3-8.3 HA ALA 116 - QB ALA 416 far 0 100 0 - 8.1-8.8 HA LEU 65 - QB ALA 416 far 0 99 0 - 9.6-10.8 HD2 PRO 98 - QB ALA 416 far 0 65 0 - 9.8-10.8 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 6 assignments used, quality = 1.00: * QB ALA 117 + HA ALA 117 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 117 - HA GLU 353 far 0 99 0 - 6.2-8.7 HB2 LEU 96 - HA GLU 53 far 0 75 0 - 6.7-8.9 QB ALA 63 - HA ALA 417 far 0 65 0 - 7.4-8.8 HB2 LEU 96 - HA ALA 117 far 0 78 0 - 9.5-11.1 QB ALA 63 - HA GLU 53 far 0 62 0 - 9.9-10.8 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 10 assignments used, quality = 1.00: * HA ALA 117 + QB ALA 117 OK 100 100 100 100 2.1-2.1 2.1=100 HA GLU 60 - QB ALA 63 poor 10 49 48 44 1.9-3.3 389/2.9=22, 2225=16, 3.0/863=6, 2247/3.6=5 HA THR 56 - QB ALA 417 lone 0 96 63 0 1.9-3.4 HA GLU 60 - QB ALA 417 far 0 87 0 - 5.1-6.4 HA GLU 53 - QB ALA 417 far 0 99 0 - 6.2-8.7 HA GLU 67 - QB ALA 63 far 0 31 0 - 6.3-8.4 HA THR 56 - QB ALA 63 far 0 57 0 - 6.4-8.4 HA ALA 117 - QB ALA 363 far 0 64 0 - 7.4-8.8 HA GLU 60 - QB ALA 363 far 0 49 0 - 7.6-11.0 HA GLU 53 - QB ALA 63 far 0 61 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 524 from c13no.peaks (1.52, 1.52, 18.31 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB ALA 117 + QB ALA 117 OK 100 100 - 100 QB ALA 63 + QB ALA 63 OK 35 35 - 100 Peak 525 from c13no.peaks (4.19, 4.19, 57.59 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 118 + HA LEU 118 OK 100 100 - 100 Peak 526 from c13no.peaks (2.12, 4.19, 57.59 ppm; 3.70 A): 1 out of 6 assignments used, quality = 1.00: * HB2 LEU 118 + HA LEU 118 OK 100 100 100 100 2.9-3.0 3.0=100 QB GLU 114 - HA LEU 118 far 0 99 0 - 6.4-7.6 HG2 PRO 109 - HA LEU 118 far 0 92 0 - 6.8-8.7 QB GLN 59 - HA LEU 418 far 0 97 0 - 7.4-11.4 HB2 GLU 60 - HA LEU 418 far 0 100 0 - 8.3-9.6 QB GLN 105 - HA LEU 118 far 0 68 0 - 9.2-10.4 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 2 assignments used, quality = 1.00: * HB3 LEU 118 + HA LEU 118 OK 100 100 100 100 2.2-2.3 3.0=100 QB ALA 102 - HA LEU 118 far 0 83 0 - 9.0-10.3 Violated in 0 structures by 0.00 A. Peak 528 from c13no.peaks (1.93, 4.19, 57.59 ppm; 3.68 A increased from 3.46 A): 2 out of 5 assignments used, quality = 1.00: * HG LEU 118 + HA LEU 118 OK 100 100 100 100 3.2-3.6 2.1/887=88, 888=81, 3912/3.0=57, ~3916=31...(9) HG LEU 122 + HA LEU 118 OK 28 100 35 80 3.2-5.7 4017/3.0=48, 4004=30, 1318/619=29, 4002/5.3=23 HB3 ARG 103 - HA LEU 118 far 0 87 0 - 5.8-7.3 HB3 GLU 125 - HA LEU 118 far 0 100 0 - 6.9-13.8 HB3 GLU 113 - HA LEU 118 far 0 90 0 - 9.3-11.3 Violated in 0 structures by 0.00 A. Peak 529 from c13no.peaks (0.93, 4.19, 57.59 ppm; 2.99 A): 1 out of 4 assignments used, quality = 0.87: QD2 LEU 118 + HA LEU 118 OK 87 89 100 98 2.0-2.6 887=89, 2.1/888=39, 3916/3.0=35, ~3921=19...(10) ! QD1 LEU 118 - HA LEU 118 far 0 100 0 - 3.7-4.1 HB3 LEU 96 - HA LEU 118 far 0 96 0 - 8.7-9.7 QD1 LEU 93 - HA LEU 118 far 0 100 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 530 from c13no.peaks (0.91, 4.19, 57.59 ppm; 2.99 A): 1 out of 5 assignments used, quality = 1.00: * QD2 LEU 118 + HA LEU 118 OK 100 100 100 100 2.0-2.6 887=100, 2.1/888=39, 3916/3.0=39, ~3921=19...(10) QD1 LEU 118 - HA LEU 118 far 0 89 0 - 3.7-4.1 QG2 ILE 100 - HA LEU 118 far 0 92 0 - 5.0-7.4 HB3 LEU 96 - HA LEU 118 far 0 100 0 - 8.7-9.7 QD1 LEU 93 - HA LEU 118 far 0 83 0 - 9.8-11.2 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 3 assignments used, quality = 1.00: * HA LEU 118 + HB2 LEU 118 OK 100 100 100 100 2.9-3.0 3.0=100 HA ARG 103 - HB2 LEU 118 far 0 97 0 - 6.2-7.7 HA2 GLY 57 - HB2 LEU 418 far 0 90 0 - 6.3-7.7 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 - 7.6-8.6 Violated in 0 structures by 0.00 A. Peak 534 from c13no.peaks (1.93, 2.12, 43.00 ppm; 4.01 A): 1 out of 8 assignments used, quality = 1.00: * HG LEU 118 + HB2 LEU 118 OK 100 100 100 100 2.3-2.6 3.0=100 HG LEU 122 - HB2 LEU 118 far 13 100 13 - 3.9-6.0 HB3 ARG 103 - HB2 LEU 118 far 0 87 0 - 4.3-6.4 HB3 GLN 101 - HB2 LEU 118 far 0 90 0 - 7.9-9.0 HB2 LEU 93 - HB2 LEU 118 far 0 100 0 - 9.1-11.0 HB3 GLU 125 - HB2 LEU 118 far 0 100 0 - 9.2-14.2 HB3 PRO 112 - HB2 LEU 118 far 0 68 0 - 9.4-11.9 HB3 GLU 113 - HB2 LEU 118 far 0 90 0 - 9.6-11.2 Violated in 0 structures by 0.00 A. Peak 535 from c13no.peaks (0.93, 2.12, 43.00 ppm; 3.44 A): 2 out of 4 assignments used, quality = 1.00: * QD1 LEU 118 + HB2 LEU 118 OK 100 100 100 100 2.1-2.4 3.1=100 QD2 LEU 118 + HB2 LEU 118 OK 89 89 100 100 3.2-3.2 3.1=100 HB3 LEU 96 - HB2 LEU 118 far 0 96 0 - 6.1-7.7 QD1 LEU 93 - HB2 LEU 118 far 0 100 0 - 7.6-9.0 Violated in 0 structures by 0.00 A. Peak 536 from c13no.peaks (0.91, 2.12, 43.00 ppm; 3.44 A): 2 out of 5 assignments used, quality = 1.00: * QD2 LEU 118 + HB2 LEU 118 OK 100 100 100 100 3.2-3.2 3.1=100 QD1 LEU 118 + HB2 LEU 118 OK 89 89 100 100 2.1-2.4 3.1=100 QG2 ILE 100 - HB2 LEU 118 far 0 92 0 - 4.4-7.0 HB3 LEU 96 - HB2 LEU 118 far 0 100 0 - 6.1-7.7 QD1 LEU 93 - HB2 LEU 118 far 0 83 0 - 7.6-9.0 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 7 assignments used, quality = 1.00: * HA LEU 118 + HB3 LEU 118 OK 100 100 100 100 2.2-2.3 3.0=100 HA ARG 103 - HB3 LEU 118 far 0 97 0 - 6.3-7.2 HA2 GLY 57 - HB3 LEU 418 far 0 90 0 - 7.6-8.6 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 15 assignments used, quality = 1.00: * HB2 LEU 118 + HB3 LEU 118 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 MET 83 -?HB3 LEU 73 far 5 26 18 - 2.9-5.7 HG2 PRO 109 - HB3 LEU 118 far 0 92 0 - 4.9-7.1 QB GLU 114 - HB3 LEU 118 far 0 99 0 - 5.9-7.4 QB GLN 105 - HB3 LEU 118 far 0 68 0 - 7.4-8.5 QB GLN 59 - HB3 LEU 418 far 0 97 0 - 7.5-11.7 HB2 GLU 60 - HB3 LEU 418 far 0 100 0 - 9.5-10.7 Violated in 0 structures by 0.00 A. Peak 539 from c13no.peaks (1.47, 1.47, 43.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 118 + HB3 LEU 118 OK 100 100 - 100 Peak 540 from c13no.peaks (1.93, 1.47, 43.00 ppm; 3.93 A): 2 out of 9 assignments used, quality = 1.00: * HG LEU 118 + HB3 LEU 118 OK 100 100 100 100 3.0-3.0 3.0=100 HG LEU 122 + HB3 LEU 118 OK 33 100 40 82 3.1-6.4 4017=63, 4004/3.0=34, 4002/6.0=23, 1318/3909=7 HB3 ARG 103 - HB3 LEU 118 far 0 87 0 - 4.1-5.9 HB3 GLU 125 - HB3 LEU 118 far 0 100 0 - 8.7-14.6 HB3 GLN 101 - HB3 LEU 118 far 0 90 0 - 9.1-10.4 HB3 GLU 113 - HB3 LEU 118 far 0 90 0 - 10.0-11.9 Violated in 0 structures by 0.00 A. Peak 541 from c13no.peaks (0.93, 1.47, 43.00 ppm; 3.27 A): 2 out of 7 assignments used, quality = 1.00: * QD1 LEU 118 + HB3 LEU 118 OK 100 100 100 100 2.1-2.5 3.1=100 QD2 LEU 118 + HB3 LEU 118 OK 89 89 100 100 2.2-2.5 3.1=100 HB3 LEU 96 - HB3 LEU 118 far 0 96 0 - 7.7-9.3 QD1 LEU 93 - HB3 LEU 118 far 0 100 0 - 8.2-9.9 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 12 assignments used, quality = 1.00: * QD2 LEU 118 + HB3 LEU 118 OK 100 100 100 100 2.2-2.5 3.1=100 QD1 LEU 118 + HB3 LEU 118 OK 89 89 100 100 2.1-2.5 3.1=100 QG2 ILE 100 - HB3 LEU 118 far 0 92 0 - 5.0-7.8 HB3 LEU 96 - HB3 LEU 118 far 0 100 0 - 7.7-9.3 QD1 LEU 93 - HB3 LEU 118 far 0 83 0 - 8.2-9.9 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 8 assignments used, quality = 1.00: * HB VAL 119 + HA VAL 119 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 PRO 97 - HA VAL 119 far 0 93 0 - 5.7-7.5 HG2 PRO 58 - HA VAL 419 far 0 98 0 - 5.9-7.5 QB GLN 107 - HA VAL 119 far 0 60 0 - 6.8-9.7 QG GLU 54 - HA VAL 419 far 0 99 0 - 8.2-10.3 QG GLU 54 - HA VAL 119 far 0 99 0 - 8.4-12.7 HG3 GLU 114 - HA VAL 119 far 0 100 0 - 9.2-11.1 HG2 PRO 58 - HA VAL 119 far 0 98 0 - 9.2-10.4 Violated in 0 structures by 0.00 A. Peak 545 from c13no.peaks (1.09, 3.49, 67.15 ppm; 3.33 A): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 119 + HA VAL 119 OK 100 100 100 100 2.0-2.9 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 2 assignments used, quality = 1.00: * QG2 VAL 119 + HA VAL 119 OK 100 100 100 100 2.4-3.1 3.2=100 QG2 VAL 119 - HA VAL 419 far 0 100 0 - 9.0-10.0 Violated in 0 structures by 0.00 A. Peak 547 from c13no.peaks (3.49, 2.27, 32.13 ppm; 4.24 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 119 + HB VAL 119 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 548 from c13no.peaks (2.27, 2.27, 32.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB VAL 119 + HB VAL 119 OK 100 100 - 100 Peak 549 from c13no.peaks (1.09, 2.27, 32.13 ppm; 3.33 A): 1 out of 2 assignments used, quality = 1.00: * QG1 VAL 119 + HB VAL 119 OK 100 100 100 100 2.1-2.1 2.1=100 QG1 VAL 119 - HB VAL 419 far 0 100 0 - 8.9-10.3 Violated in 0 structures by 0.00 A. Peak 550 from c13no.peaks (0.98, 2.27, 32.13 ppm; 3.26 A): 1 out of 2 assignments used, quality = 1.00: * QG2 VAL 119 + HB VAL 119 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 VAL 119 - HB VAL 419 far 0 100 0 - 7.4-8.7 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 3 assignments used, quality = 1.00: * HB2 ASP 120 + HA ASP 120 OK 100 100 100 100 2.2-2.9 3.0=100 QB TYR 52 - HA ASP 420 far 0 83 0 - 7.4-8.6 QB TYR 52 - HA ASP 120 far 0 83 0 - 9.5-10.6 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 2.7-3.0 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 2.2-2.9 3.0=100 HA GLU 125 - HB2 ASP 120 far 0 68 0 - 8.0-12.9 Violated in 0 structures by 0.00 A. Peak 555 from c13no.peaks (2.80, 2.80, 41.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 120 + HB2 ASP 120 OK 100 100 - 100 Peak 556 from c13no.peaks (2.72, 2.80, 41.55 ppm; 2.41 A): 1 out of 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 2.7-3.0 3.0=100 HA GLU 125 - HB3 ASP 120 far 0 68 0 - 6.2-13.0 Violated in 0 structures by 0.00 A. Peak 558 from c13no.peaks (2.80, 2.72, 41.55 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASP 120 + HB3 ASP 120 OK 100 100 100 100 1.8-1.8 1.8=100 QB TYR 52 - HB3 ASP 420 far 0 83 0 - 7.1-9.1 Violated in 0 structures by 0.00 A. Peak 559 from c13no.peaks (2.72, 2.72, 41.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 120 + HB3 ASP 120 OK 100 100 - 100 Peak 561 from c13no.peaks (4.31, 4.31, 56.18 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 122 + HA LEU 122 OK 100 100 - 100 Peak 562 from c13no.peaks (1.85, 4.31, 56.18 ppm; 3.06 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LEU 122 + HA LEU 122 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 ARG 103 - HA LEU 122 far 0 92 0 - 3.9-7.3 HG2 ARG 123 - HA LEU 122 far 0 68 0 - 5.9-6.7 HG LEU 96 - HA LEU 122 far 0 68 0 - 8.5-13.0 Violated in 0 structures by 0.00 A. Peak 563 from c13no.peaks (1.93, 4.31, 56.18 ppm; 3.79 A increased from 3.19 A): 1 out of 4 assignments used, quality = 1.00: * HG LEU 122 + HA LEU 122 OK 100 100 100 100 2.8-3.7 3.7=100 HB3 GLU 125 - HA LEU 122 far 17 100 18 - 2.5-9.0 HB3 ARG 103 - HA LEU 122 far 0 87 0 - 4.1-6.7 HG LEU 118 - HA LEU 122 far 0 100 0 - 8.2-10.4 Violated in 0 structures by 0.00 A. Peak 564 from c13no.peaks (0.87, 4.31, 56.18 ppm; 3.38 A increased from 2.84 A): 1 out of 4 assignments used, quality = 0.92: QD2 LEU 122 + HA LEU 122 OK 92 100 93 99 2.0-3.5 934=70, 3991/2.9=41, 569/3.0=28, ~4014=28...(20) ! QD1 LEU 122 - HA LEU 122 far 0 100 0 - 3.9-4.1 QQG VAL 104 - HA LEU 122 far 0 100 0 - 5.6-7.3 QD1 ILE 100 - HA LEU 122 far 0 97 0 - 6.5-8.0 Violated in 5 structures by 0.02 A. Peak 565 from c13no.peaks (0.87, 4.31, 56.18 ppm; 3.38 A increased from 2.84 A): 1 out of 4 assignments used, quality = 0.92: * QD2 LEU 122 + HA LEU 122 OK 92 100 93 99 2.0-3.5 934=70, 3991/2.9=41, 570/3.0=28, ~4014=28...(19) QD1 LEU 122 - HA LEU 122 far 0 100 0 - 3.9-4.1 QQG VAL 104 - HA LEU 122 far 0 100 0 - 5.6-7.3 QD1 ILE 100 - HA LEU 122 far 0 96 0 - 6.5-8.0 Violated in 5 structures by 0.02 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 2.4-3.0 3.0=100 HA ARG 123 - HB2 LEU 122 far 0 90 0 - 3.9-5.6 HA GLN 107 - HB2 LEU 122 far 0 89 0 - 8.3-13.6 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 5 assignments used, quality = 1.00: * HG LEU 122 + HB2 LEU 122 OK 100 100 100 100 2.4-2.7 3.0=100 HB3 ARG 103 - HB2 LEU 122 poor 20 87 23 - 2.7-5.7 HB3 GLU 125 - HB2 LEU 122 far 0 100 0 - 4.7-9.5 HG LEU 118 - HB2 LEU 122 far 0 100 0 - 6.0-9.1 HB3 GLN 101 - HB2 LEU 122 far 0 90 0 - 7.8-10.6 Violated in 0 structures by 0.00 A. Peak 569 from c13no.peaks (0.87, 1.85, 42.42 ppm; 3.11 A): 2 out of 5 assignments used, quality = 1.00: * QD1 LEU 122 + HB2 LEU 122 OK 100 100 100 100 2.0-2.2 3.1=100 QD2 LEU 122 + HB2 LEU 122 OK 100 100 100 100 3.1-3.2 3.1=100 QQG VAL 104 - HB2 LEU 122 far 0 100 0 - 3.3-5.6 QD1 ILE 100 - HB2 LEU 122 far 0 97 0 - 4.4-7.0 QD1 ILE 100 - HB2 LEU 422 far 0 97 0 - 9.4-12.7 Violated in 0 structures by 0.00 A. Peak 570 from c13no.peaks (0.87, 1.85, 42.42 ppm; 3.11 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 122 + HB2 LEU 122 OK 100 100 100 100 2.0-2.2 3.1=100 * QD2 LEU 122 + HB2 LEU 122 OK 100 100 100 100 3.1-3.2 3.1=100 QQG VAL 104 - HB2 LEU 122 far 0 100 0 - 3.3-5.6 QD1 ILE 100 - HB2 LEU 122 far 0 96 0 - 4.4-7.0 QD1 ILE 100 - HB2 LEU 422 far 0 96 0 - 9.4-12.7 Violated in 0 structures by 0.00 A. Peak 571 from c13no.peaks (4.37, 4.37, 56.29 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 124 + HA ARG 124 OK 100 100 - 100 Peak 572 from c13no.peaks (1.90, 4.37, 56.29 ppm; 3.17 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ARG 124 + HA ARG 124 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 ARG 103 - HA ARG 124 far 0 85 0 - 8.4-12.7 HB2 ARG 124 - HA ARG 424 far 0 100 0 - 9.3-17.2 Violated in 0 structures by 0.00 A. Peak 573 from c13no.peaks (1.68, 4.37, 56.29 ppm; 3.33 A): 1 out of 2 assignments used, quality = 0.98: * QG ARG 124 + HA ARG 124 OK 98 100 100 98 2.0-3.3 3.4=95, 2.1/1247=42, ~4051=27, ~1338=15 QG ARG 124 - HA ARG 424 far 0 100 0 - 9.1-15.0 Violated in 4 structures by 0.00 A. Peak 574 from c13no.peaks (3.22, 4.37, 56.29 ppm; 4.41 A): 1 out of 3 assignments used, quality = 1.00: * QD ARG 124 + HA ARG 124 OK 100 100 100 100 2.9-4.3 1247=100, 2.1/573=94, 4051/3.0=89, ~1338=25 QD ARG 103 - HA ARG 124 far 0 76 0 - 6.5-11.7 QD ARG 124 - HA ARG 424 far 0 100 0 - 7.3-15.9 Violated in 0 structures by 0.00 A. Peak 575 from c13no.peaks (4.37, 1.90, 31.47 ppm; 3.51 A): 1 out of 3 assignments used, quality = 1.00: * HA ARG 124 + HB2 ARG 124 OK 100 100 100 100 2.4-3.0 3.0=100 HA ARG 124 - HB3 ARG 103 far 0 46 0 - 8.4-12.7 HA ARG 124 - HB2 ARG 424 far 0 100 0 - 9.3-17.2 Violated in 0 structures by 0.00 A. Peak 576 from c13no.peaks (1.90, 1.90, 31.47 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 ARG 124 + HB2 ARG 124 OK 100 100 - 100 HB3 ARG 103 + HB3 ARG 103 OK 33 33 - 100 Peak 577 from c13no.peaks (1.68, 1.90, 31.47 ppm; 2.63 A): 1 out of 3 assignments used, quality = 1.00: * QG ARG 124 + HB2 ARG 124 OK 100 100 100 100 2.2-2.5 2.5=100 QG ARG 124 - HB3 ARG 103 far 0 46 0 - 7.4-13.3 QG ARG 124 - HB2 ARG 424 far 0 100 0 - 8.5-16.0 Violated in 0 structures by 0.00 A. Peak 578 from c13no.peaks (3.22, 1.90, 31.47 ppm; 3.75 A): 2 out of 7 assignments used, quality = 1.00: * QD ARG 124 + HB2 ARG 124 OK 100 100 100 100 1.9-2.8 3.0=100 QD ARG 103 + HB3 ARG 103 OK 29 29 100 100 1.9-2.3 3.3=100 QD ARG 103 - HB2 ARG 124 far 0 76 0 - 6.2-13.3 QD ARG 124 - HB3 ARG 103 far 0 46 0 - 8.0-14.3 HD3 PRO 97 - HB2 ARG 424 far 0 92 0 - 8.5-16.4 QD ARG 124 - HB2 ARG 424 far 0 100 0 - 8.7-17.7 HD3 PRO 97 - HB3 ARG 103 far 0 38 0 - 9.0-10.6 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 7 assignments used, quality = 1.00: * HB2 PRO 126 + HA PRO 126 OK 100 100 100 100 2.7-2.7 2.3=100 QG GLU 125 - HA PRO 126 far 0 99 0 - 3.8-6.0 QG GLU 99 - HA PRO 126 far 0 68 0 - 5.9-15.9 QG GLU 99 - HA PRO 426 far 0 68 0 - 6.3-17.9 HG2 PRO 97 - HA PRO 126 far 0 63 0 - 7.7-18.8 HG2 PRO 97 - HA PRO 426 far 0 63 0 - 7.8-20.2 QB GLN 107 - HA PRO 126 far 0 95 0 - 8.3-19.1 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 9 assignments used, quality = 1.00: * HD2 PRO 126 + HA PRO 126 OK 100 100 100 100 3.6-4.1 3.6=100 QA GLY 128 - HA PRO 126 far 0 90 0 - 4.6-7.1 HA GLU 54 - HA PRO 426 far 0 98 0 - 6.2-15.3 HA GLU 54 - HA PRO 126 far 0 98 0 - 7.3-22.5 HA VAL 104 - HA PRO 126 far 0 71 0 - 7.8-17.9 HD2 PRO 97 - HA PRO 426 far 0 100 0 - 8.7-19.7 HD3 PRO 98 - HA PRO 426 far 0 95 0 - 8.9-23.2 HD2 PRO 97 - HA PRO 126 far 0 100 0 - 9.3-20.4 QA GLY 128 - HA PRO 426 far 0 90 0 - 9.3-29.4 Violated in 0 structures by 0.00 A. Peak 583 from c13no.peaks (4.44, 2.31, 32.16 ppm; 3.56 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 126 + HB2 PRO 126 OK 100 100 100 100 2.7-2.7 2.3=100 HA PHE 47 - HB VAL 88 far 0 90 0 - 7.3-10.8 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 10 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 - 3.2-6.7 HB2 GLU 125 - HB2 PRO 126 far 0 98 0 - 5.2-7.7 HB2 PRO 112 - HB VAL 388 far 0 49 0 - 6.3-10.6 QB GLU 99 - HB2 PRO 126 far 0 78 0 - 7.0-17.6 QB GLU 99 - HB2 PRO 426 far 0 78 0 - 7.3-19.8 HG LEU 68 - HB VAL 88 far 0 54 0 - 8.5-12.5 HB3 PRO 58 - HB VAL 388 far 0 91 0 - 8.7-13.6 HG LEU 68 - HB VAL 388 far 0 54 0 - 8.7-13.9 HB3 PRO 58 - HB VAL 88 far 0 91 0 - 9.1-13.6 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 13 assignments used, quality = 1.00: * HD2 PRO 126 + HB2 PRO 126 OK 100 100 100 100 3.9-4.0 3.0=100 HD3 PRO 112 - HB VAL 88 far 14 80 18 - 3.3-6.2 QA GLY 128 - HB2 PRO 126 far 11 90 13 - 4.2-6.2 HA ARG 66 - HB VAL 388 far 2 68 3 - 3.9-7.8 HA ARG 66 - HB VAL 88 far 2 68 3 - 4.3-6.3 HA ARG 48 - HB VAL 88 far 0 86 0 - 6.3-9.3 HA GLU 113 - HB VAL 88 far 0 64 0 - 7.1-10.4 HA GLU 54 - HB2 PRO 426 far 0 98 0 - 7.2-17.5 HA VAL 104 - HB2 PRO 126 far 0 71 0 - 8.1-20.1 HD3 PRO 112 - HB VAL 388 far 0 80 0 - 8.8-12.4 HA GLU 54 - HB2 PRO 126 far 0 98 0 - 9.2-24.6 HA GLU 113 - HB VAL 388 far 0 64 0 - 9.3-12.8 HA2 GLY 110 - HB VAL 88 far 0 93 0 - 9.8-12.8 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 11 assignments used, quality = 1.00: * HB VAL 119 + QG1 VAL 119 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 PRO 58 - QG1 VAL 419 far 7 98 8 - 2.3-4.4 HG2 PRO 97 - QG1 VAL 119 far 0 93 0 - 4.5-6.5 HG2 PRO 58 - QG1 VAL 119 far 0 98 0 - 5.7-7.2 QB GLN 107 - QG1 VAL 119 far 0 60 0 - 5.9-8.2 HG3 GLU 114 - QG1 VAL 119 far 0 100 0 - 6.1-8.5 QG GLU 54 - QG1 VAL 419 far 0 99 0 - 7.2-9.0 QG GLU 54 - QG1 VAL 119 far 0 99 0 - 7.7-10.0 HG2 PRO 97 - QG1 VAL 419 far 0 93 0 - 8.7-10.9 HB VAL 119 - QG1 VAL 419 far 0 100 0 - 8.9-10.3 HB2 GLN 64 - QG1 VAL 419 far 0 95 0 - 9.6-13.7 Violated in 0 structures by 0.00 A. Peak 608 from c13no.peaks (0.98, 0.98, 21.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 119 + QG2 VAL 119 OK 100 100 - 100 Peak 614 from c13no.peaks (0.91, 0.91, 23.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 118 + QD2 LEU 118 OK 100 100 - 100 Peak 615 from c13no.peaks (0.93, 0.93, 26.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 118 + QD1 LEU 118 OK 100 100 - 100 Peak 616 from c13no.peaks (1.93, 1.93, 26.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 118 + HG LEU 118 OK 100 100 - 100 Peak 620 from c13no.peaks (0.87, 0.87, 22.46 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QQG VAL 104 + QQG VAL 104 OK 100 100 - 100 Peak 621 from c13no.peaks (1.58, 1.58, 28.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG12 ILE 100 + HG12 ILE 100 OK 100 100 - 100 Peak 622 from c13no.peaks (1.17, 1.17, 28.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 100 + HG13 ILE 100 OK 100 100 - 100 Peak 623 from c13no.peaks (0.90, 0.90, 19.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 100 + QG2 ILE 100 OK 100 100 - 100 Peak 624 from c13no.peaks (0.88, 0.88, 12.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 100 + QD1 ILE 100 OK 100 100 - 100 Peak 625 from c13no.peaks (1.81, 0.90, 19.22 ppm; 2.93 A): 2 out of 8 assignments used, quality = 1.00: * HB ILE 100 + QG2 ILE 100 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 ARG 123 + QG2 ILE 100 OK 37 99 53 71 1.9-5.3 2.5/4039=24, ~2729=14, ~4026=14, 3555=12...(12) HG2 ARG 103 - QG2 ILE 100 far 0 87 0 - 3.3-5.5 HB3 ARG 124 - QG2 ILE 100 far 0 90 0 - 5.1-7.7 HG2 ARG 123 - QG2 ILE 400 far 0 99 0 - 6.3-9.5 HB3 ARG 124 - QG2 ILE 400 far 0 90 0 - 8.0-13.5 HB3 GLU 53 - QG2 ILE 100 far 0 73 0 - 8.7-11.5 HB ILE 100 - QG2 ILE 400 far 0 100 0 - 10.0-11.9 Violated in 0 structures by 0.00 A. Peak 627 from c13no.peaks (1.81, 1.58, 28.28 ppm; 3.25 A): 1 out of 6 assignments used, quality = 1.00: * HB ILE 100 + HG12 ILE 100 OK 100 100 100 100 2.4-2.5 2.9=100 HG2 ARG 123 - HG12 ILE 100 far 0 99 0 - 4.9-9.4 HG2 ARG 103 - HG12 ILE 100 far 0 87 0 - 5.6-7.6 HB3 GLU 53 - HG12 ILE 100 far 0 73 0 - 8.2-11.5 HG2 ARG 123 - HG12 ILE 400 far 0 99 0 - 8.9-12.0 HB3 ARG 124 - HG12 ILE 100 far 0 90 0 - 9.1-12.7 Violated in 0 structures by 0.00 A. Peak 629 from c13no.peaks (1.81, 1.17, 28.28 ppm; 3.48 A): 1 out of 7 assignments used, quality = 1.00: * HB ILE 100 + HG13 ILE 100 OK 100 100 100 100 3.0-3.0 2.9=100 HG2 ARG 123 - HG13 ILE 100 far 0 99 0 - 4.3-8.5 HG2 ARG 103 - HG13 ILE 100 far 0 87 0 - 5.6-7.5 HG2 ARG 123 - HG13 ILE 400 far 0 99 0 - 7.8-11.0 HB3 ARG 124 - HG13 ILE 100 far 0 90 0 - 7.8-12.0 HB3 GLU 53 - HG13 ILE 100 far 0 73 0 - 8.0-11.1 HB3 ARG 124 - HG13 ILE 400 far 0 90 0 - 8.9-16.1 Violated in 0 structures by 0.00 A. Peak 631 from c13no.peaks (1.81, 0.88, 12.75 ppm; 3.14 A): 2 out of 8 assignments used, quality = 1.00: * HB ILE 100 + QD1 ILE 100 OK 99 100 100 99 2.4-2.5 3.2=92, 3495/3488=29, 3464/3472=26, 3459/2728=26...(17) HG2 ARG 123 + QD1 ILE 100 OK 22 99 30 73 2.2-6.0 2.5/2729=39, 3.7/3484=17, 625/3.0=14, ~4039=11...(9) HG2 ARG 103 - QD1 ILE 100 far 0 87 0 - 5.5-7.6 HG2 ARG 123 - QD1 ILE 400 far 0 99 0 - 5.8-8.4 HB3 GLU 53 - QD1 ILE 100 far 0 73 0 - 7.2-9.2 HB3 ARG 124 - QD1 ILE 100 far 0 90 0 - 7.4-9.6 HB3 ARG 124 - QD1 ILE 400 far 0 90 0 - 7.8-12.7 HB ILE 100 - QD1 ILE 400 far 0 100 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 5 assignments used, quality = 1.00: * QG1 VAL 88 + HA VAL 88 OK 100 100 100 100 2.1-3.2 3.2=100 QD2 LEU 86 - HA VAL 88 far 0 89 0 - 4.8-6.4 QG1 VAL 88 - HA VAL 388 far 0 100 0 - 5.6-8.0 QD1 LEU 93 - HA VAL 88 far 0 63 0 - 7.6-9.2 Violated in 0 structures by 0.00 A. Peak 638 from c13no.peaks (0.91, 0.91, 21.81 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG1 VAL 88 + QG1 VAL 88 OK 100 100 - 100 QG1 VAL 77 + QG1 VAL 77 OK 100 100 - 100 Peak 640 from c13no.peaks (1.11, 1.11, 24.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 88 + QG2 VAL 88 OK 100 100 - 100 Peak 648 from c13no.peaks (2.87, 2.87, 31.29 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 HIS 51 + HB3 HIS 51 OK 100 100 - 100 Peak 651 from c13no.peaks (2.87, 4.72, 54.22 ppm; 5.50 A): 1 out of 2 assignments used, quality = 1.00: * HB3 HIS 51 + HA HIS 51 OK 100 100 100 100 2.4-2.5 3.0=100 HB3 CYS 49 - HA HIS 51 far 0 98 0 - 7.4-8.1 Violated in 0 structures by 0.00 A. Peak 655 from c13no.peaks (2.38, 2.38, 34.43 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 GLN 101 + HG2 GLN 101 OK 100 100 - 100 QG GLN 105 + QG GLN 105 OK 43 43 - 100 Peak 656 from c13no.peaks (3.56, 2.38, 34.43 ppm; 3.58 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 101 + HG2 GLN 101 OK 100 100 100 100 2.7-3.3 434=97, 4089/1.8=68, 3.0/437=65, 3501/3596=41...(20) HA GLN 101 - QG GLN 105 far 0 71 0 - 5.7-7.0 Violated in 0 structures by 0.00 A. Peak 665 from c13no.peaks (3.24, 3.24, 43.81 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD ARG 103 + QD ARG 103 OK 100 100 - 100 QD ARG 46 + QD ARG 46 OK 93 93 - 100 Peak 666 from c13no.peaks (1.83, 1.83, 27.63 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 ARG 103 + HG2 ARG 103 OK 100 100 - 100 HG2 ARG 123 + HG2 ARG 123 OK 91 91 - 100 HG LEU 86 + HG LEU 86 OK 36 36 - 100 Peak 667 from c13no.peaks (0.88, 0.88, 20.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 77 + QG2 VAL 77 OK 100 100 - 100 Peak 668 from c13no.peaks (0.90, 0.90, 21.81 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG1 VAL 77 + QG1 VAL 77 OK 100 100 - 100 QG1 VAL 88 + QG1 VAL 88 OK 100 100 - 100 Peak 670 from c13no.peaks (4.42, 0.88, 20.20 ppm; 3.20 A): 1 out of 4 assignments used, quality = 1.00: * HA VAL 77 + QG2 VAL 77 OK 100 100 100 100 2.1-3.1 3.2=100 HA VAL 77 - QG2 VAL 377 far 0 100 0 - 4.4-7.3 HA SER 79 - QG2 VAL 77 far 0 83 0 - 6.0-7.8 HB2 SER 79 - QG2 VAL 77 far 0 83 0 - 6.5-9.0 Violated in 0 structures by 0.00 A. Peak 672 from c13no.peaks (4.42, 0.90, 21.81 ppm; 2.98 A): 1 out of 9 assignments used, quality = 0.97: * HA VAL 77 + QG1 VAL 77 OK 97 100 100 97 2.4-2.9 3.2=81, 2.9/2763=36, 265/2.1=32, 3.6/2764=28...(12) HA VAL 77 - QG1 VAL 377 far 0 100 0 - 3.3-5.1 HA PHE 47 - QG1 VAL 88 far 0 100 0 - 7.2-9.6 HA SER 79 - QG1 VAL 77 far 0 83 0 - 7.2-7.9 HB2 SER 79 - QG1 VAL 77 far 0 83 0 - 7.8-9.3 HA PHE 47 - QG1 VAL 388 far 0 100 0 - 8.6-10.8 HA SER 79 - QG1 VAL 377 far 0 83 0 - 9.2-10.2 HB2 SER 79 - QG1 VAL 377 far 0 83 0 - 9.4-11.7 HA3 GLY 57 - QG1 VAL 388 far 0 100 0 - 10.0-11.2 Violated in 0 structures by 0.00 A. Peak 676 from c13no.peaks (3.72, 1.11, 24.39 ppm; 3.16 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 88 + QG2 VAL 88 OK 100 100 100 100 2.3-3.0 3.2=96, 3.0/1121=48, 3.6/1138=32, 95/316=28...(13) HA VAL 88 - QG2 VAL 388 far 0 100 0 - 4.9-6.2 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 2 assignments used, quality = 1.00: * HA VAL 88 + QG1 VAL 88 OK 100 100 100 100 2.1-3.2 3.2=100 HA VAL 88 - QG1 VAL 388 far 0 100 0 - 5.6-8.0 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 11 assignments used, quality = 1.00: * HA VAL 104 + QQG VAL 104 OK 100 100 100 100 1.9-2.5 2.3=100 HA3 GLY 94 - QQG VAL 104 far 0 98 0 - 3.9-6.0 HD3 PRO 58 - QQG VAL 404 far 0 87 0 - 4.9-6.3 HA2 GLY 110 - QQG VAL 104 far 0 78 0 - 5.3-8.2 HD2 PRO 97 - QQG VAL 104 far 0 81 0 - 5.7-7.0 HD3 PRO 112 - QQG VAL 104 far 0 98 0 - 6.4-8.4 HA GLU 113 - QQG VAL 104 far 0 100 0 - 6.7-7.9 HD2 PRO 126 - QQG VAL 104 far 0 71 0 - 7.2-13.6 HA LEU 62 - QQG VAL 104 far 0 90 0 - 8.3-10.0 HD3 PRO 58 - QQG VAL 104 far 0 87 0 - 9.3-10.3 HD2 PRO 97 - QQG VAL 404 far 0 81 0 - 10.0-11.0 Violated in 0 structures by 0.00 A. Peak 684 from c13no.peaks (3.05, 3.05, 39.89 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 PHE 92 + HB3 PHE 92 OK 100 100 - 100 HB3 PHE 47 + HB3 PHE 47 OK 54 54 - 100 Peak 685 from c13no.peaks (3.99, 3.05, 39.89 ppm; 4.14 A): 2 out of 10 assignments used, quality = 1.00: * HA PHE 92 + HB3 PHE 92 OK 100 100 100 100 2.4-3.0 3.0=100 HA PRO 112 + HB3 PHE 92 OK 75 95 88 90 1.5-4.4 ~144=46, 385/1.8=35, 108/2.4=30, 3746/8212=28...(8) HA ARG 46 - HB3 PHE 47 far 0 60 0 - 5.4-5.5 HA GLN 91 - HB3 PHE 92 far 0 76 0 - 5.5-6.0 HB3 SER 111 - HB3 PHE 92 far 0 100 0 - 5.6-8.6 HA GLN 91 - HB3 PHE 47 far 0 43 0 - 6.1-8.0 HA PHE 92 - HB3 PHE 392 far 0 100 0 - 8.8-11.1 HA GLN 105 - HB3 PHE 92 far 0 85 0 - 9.4-12.8 HA GLN 71 - HB3 PHE 47 far 0 57 0 - 9.6-10.5 HA PHE 92 - HB3 PHE 47 far 0 67 0 - 10.0-10.9 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 2.2-3.7 3.8=100 Violated in 0 structures by 0.00 A. Peak 692 from c13no.peaks (3.66, 2.60, 31.51 ppm; 4.18 A): 1 out of 1 assignment used, quality = 1.00: * HA MET 83 + HG2 MET 83 OK 100 100 100 100 2.0-3.9 3.8=100 Violated in 0 structures by 0.00 A. Peak 696 from c13no.peaks (3.66, 1.66, 33.87 ppm; 3.95 A): 1 out of 1 assignment used, quality = 1.00: * HA MET 83 + HB3 MET 83 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 698 from c13no.peaks (1.66, 1.66, 33.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 MET 83 + HB3 MET 83 OK 100 100 - 100 Peak 700 from c13no.peaks (1.66, 3.66, 60.59 ppm; 3.55 A): 1 out of 4 assignments used, quality = 1.00: * HB3 MET 83 + HA MET 83 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 LEU 87 - HA MET 83 far 0 68 0 - 6.6-8.6 QB GLN 91 - HA MET 83 far 0 81 0 - 8.8-10.7 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 4 assignments used, quality = 0.99: * HA THR 56 + QG2 THR 56 OK 99 100 100 99 1.9-3.2 3.2=99 HA GLU 53 - QG2 THR 56 far 0 83 0 - 3.8-5.7 HA ALA 117 - QG2 THR 356 far 0 96 0 - 3.9-5.1 HA ALA 55 - QG2 THR 56 far 0 68 0 - 5.0-6.1 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 2 assignments used, quality = 1.00: * HA LYS 80 + HE2 LYS 80 OK 100 100 100 100 3.3-4.6 285=100, 284/2.5=78, 3.0/2871=70, 731/1.8=69...(14) HA LEU 84 - HE2 LYS 80 far 0 65 0 - 9.0-11.1 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 4 assignments used, quality = 1.00: * HB3 LYS 80 + HA LYS 80 OK 100 100 100 100 2.6-3.0 3.0=100 HG3 ARG 78 - HA LYS 80 far 0 85 0 - 7.7-8.8 Violated in 0 structures by 0.00 A. Peak 730 from c13no.peaks (1.17, 3.79, 61.68 ppm; 4.21 A increased from 3.75 A): 1 out of 3 assignments used, quality = 1.00: * HG3 LYS 80 + HA LYS 80 OK 100 100 100 100 2.6-4.2 3.7=100 Violated in 4 structures by 0.00 A. Peak 731 from c13no.peaks (2.98, 3.79, 61.68 ppm; 5.16 A increased from 4.85 A): 1 out of 1 assignment used, quality = 1.00: * HE3 LYS 80 + HA LYS 80 OK 100 100 100 100 3.2-5.0 744=90, 1.8/285=89, 2.5/741=87, 1037/2.9=74...(10) 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 2 assignments used, quality = 1.00: * HA LYS 80 + HG3 LYS 80 OK 100 100 100 100 2.6-4.2 3.7=100 HA LEU 84 - HG3 LYS 80 far 0 65 0 - 7.4-10.2 Violated in 0 structures by 0.00 A. Peak 738 from c13no.peaks (3.79, 1.62, 27.95 ppm; 4.46 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 80 + HG2 LYS 80 OK 100 100 100 100 2.6-3.7 3.7=100 HA LEU 84 - HG2 LYS 80 far 0 65 0 - 7.4-10.1 Violated in 0 structures by 0.00 A. Peak 739 from c13no.peaks (3.79, 1.50, 33.50 ppm; 4.21 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 80 + HB3 LYS 80 OK 100 100 100 100 2.6-3.0 3.0=100 HA LEU 84 - HB3 LYS 80 far 0 65 0 - 5.8-9.0 HA ARG 66 - HB3 LYS 380 far 0 97 0 - 9.1-12.6 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 2.2-2.4 3.0=100 HA LEU 84 - HB2 LYS 80 far 0 65 0 - 5.4-9.1 HA ARG 66 - HB2 LYS 380 far 0 97 0 - 9.4-12.2 Violated in 0 structures by 0.00 A. Peak 741 from c13no.peaks (3.79, 1.74, 30.87 ppm; 4.35 A): 1 out of 2 assignments used, quality = 0.99: * HA LYS 80 + QD LYS 80 OK 99 100 100 99 2.7-4.2 4.4=99 HA LEU 84 - QD LYS 80 far 0 65 0 - 7.8-10.0 Violated in 0 structures by 0.00 A. Peak 744 from c13no.peaks (3.79, 2.98, 42.52 ppm; 5.34 A): 1 out of 2 assignments used, quality = 1.00: * HA LYS 80 + HE3 LYS 80 OK 100 100 100 100 3.2-5.0 731=100, 285/1.8=93, 741/2.5=90, 2.9/1037=78...(10) HA LEU 84 - HE3 LYS 80 far 0 65 0 - 8.8-12.1 Violated in 0 structures by 0.00 A. Peak 745 from c13no.peaks (3.76, 3.76, 58.37 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA LEU 45 + HA LEU 45 OK 100 100 - 100 HA LEU 62 + HA LEU 62 OK 66 66 - 100 Peak 746 from c13no.peaks (1.39, 3.76, 58.37 ppm; 3.37 A): 2 out of 6 assignments used, quality = 1.00: * HB3 LEU 45 + HA LEU 45 OK 100 100 100 100 2.2-2.8 2.9=100 HG LEU 62 + HA LEU 62 OK 54 82 68 97 2.3-4.2 4.3=49, 2.1/779=40, 2300/3.0=39, 150/3.0=24...(17) HG LEU 62 - HA LEU 362 far 0 82 0 - 4.1-6.4 QB ALA 115 - HA LEU 62 far 0 71 0 - 6.8-8.4 HB3 LEU 93 - HA LEU 62 far 0 60 0 - 7.4-9.1 QB ALA 115 - HA LEU 362 far 0 71 0 - 8.8-10.2 Violated in 0 structures by 0.00 A. Peak 747 from c13no.peaks (1.76, 3.76, 58.37 ppm; 3.37 A): 2 out of 9 assignments used, quality = 1.00: * HB2 LEU 45 + HA LEU 45 OK 100 100 100 100 2.8-3.0 2.9=100 HB2 LEU 62 + HA LEU 62 OK 82 82 100 100 2.5-3.0 3.0=100 QB ARG 48 - HA LEU 45 far 3 65 5 - 3.3-4.6 HB2 LEU 62 - HA LEU 362 far 0 82 0 - 3.5-8.4 QB ARG 48 - HA LEU 62 far 0 47 0 - 7.4-9.0 HG LEU 89 - HA LEU 62 far 0 54 0 - 8.4-11.7 QB LEU 84 - HA LEU 362 far 0 83 0 - 8.7-10.7 QB LEU 84 - HA LEU 62 far 0 83 0 - 9.4-12.7 HG LEU 89 - HA LEU 362 far 0 54 0 - 9.8-13.8 Violated in 0 structures by 0.00 A. Peak 748 from c13no.peaks (1.61, 3.76, 58.37 ppm; 3.64 A): 2 out of 8 assignments used, quality = 1.00: * HG LEU 45 + HA LEU 45 OK 100 100 100 100 2.6-3.7 2.1/764=85, 758=77, 1949/3.0=47, ~1942=35...(17) QB ALA 95 + HA LEU 62 OK 33 82 50 81 2.5-4.4 8167=46, 1728/428=23, 42/3.0=15, 3310/4.9=15...(8) QG ARG 48 - HA LEU 45 far 2 100 3 - 3.3-6.6 QG ARG 66 - HA LEU 62 far 0 54 0 - 4.2-8.0 QG ARG 66 - HA LEU 362 far 0 54 0 - 5.9-8.4 QG ARG 48 - HA LEU 62 far 0 82 0 - 6.1-8.0 QB ALA 43 - HA LEU 45 far 0 99 0 - 6.4-6.6 QB ALA 95 - HA LEU 362 far 0 82 0 - 6.9-8.0 Violated in 0 structures by 0.00 A. Peak 749 from c13no.peaks (0.82, 3.76, 58.37 ppm; 4.01 A increased from 3.78 A): 1 out of 4 assignments used, quality = 1.00: * QD1 LEU 45 + HA LEU 45 OK 100 100 100 100 2.4-4.0 4.0=100 QD2 LEU 93 - HA LEU 62 far 0 58 0 - 7.5-9.3 QD1 LEU 89 - HA LEU 62 far 0 82 0 - 8.6-9.9 QD1 LEU 89 - HA LEU 362 far 0 82 0 - 9.1-12.1 Violated in 1 structures by 0.00 A. Peak 750 from c13no.peaks (0.73, 3.76, 58.37 ppm; 3.13 A): 2 out of 7 assignments used, quality = 1.00: * QD2 LEU 45 + HA LEU 45 OK 100 100 100 100 1.9-2.6 764=100, 1942/2.9=58, 2.1/758=43, 1953/3.0=30...(18) QD1 LEU 65 + HA LEU 62 OK 42 54 93 84 1.2-3.3 3.1/2356=26, 906/3.6=22, 2401/428=14, 2368=14...(14) QD1 LEU 65 - HA LEU 362 far 0 54 0 - 4.8-7.1 QD1 LEU 87 - HA LEU 62 far 0 78 0 - 6.5-10.0 QD2 LEU 89 - HA LEU 362 far 0 79 0 - 7.0-11.1 QD2 LEU 89 - HA LEU 62 far 0 79 0 - 7.1-8.8 QD1 LEU 87 - HA LEU 362 far 0 78 0 - 8.0-10.7 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 7 assignments used, quality = 1.00: * HA LEU 45 + HB2 LEU 45 OK 100 100 100 100 2.8-3.0 2.9=100 HA LEU 62 + HB2 LEU 62 OK 86 86 100 100 2.5-3.0 3.0=100 HA LEU 62 - HB2 LEU 362 far 2 86 3 - 3.5-8.4 HA LEU 93 - HB2 LEU 62 far 0 96 0 - 6.0-9.8 HA2 GLY 94 - HB2 LEU 62 far 0 99 0 - 6.2-10.1 HA3 GLY 94 - HB2 LEU 62 far 0 70 0 - 6.7-10.7 HA LEU 93 - HB2 LEU 362 far 0 96 0 - 9.2-13.1 Violated in 0 structures by 0.00 A. Peak 755 from c13no.peaks (3.76, 1.39, 42.19 ppm; 3.74 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 45 + HB3 LEU 45 OK 100 100 100 100 2.2-2.8 2.9=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 5 assignments used, quality = 1.00: * HA LEU 45 + HG LEU 45 OK 100 100 100 100 2.6-3.7 764/2.1=92, 4.3=80, 3.0/1949=56, ~1942=43...(18) HA LYS 80 - QG ARG 374 far 0 32 0 - 5.5-8.0 HA LEU 84 - QG ARG 74 far 0 60 0 - 6.8-9.4 HA LEU 84 - QG ARG 374 far 0 60 0 - 7.4-9.4 HA LYS 80 - QG ARG 74 far 0 32 0 - 7.8-8.7 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 8 assignments used, quality = 1.00: * HA LEU 45 + QD1 LEU 45 OK 100 100 100 100 2.4-4.0 4.0=100 HA LEU 84 - QD1 LEU 89 far 0 61 0 - 6.2-8.2 HA LEU 93 - QD1 LEU 89 far 0 56 0 - 6.7-9.0 HA LEU 62 - QD1 LEU 89 far 0 47 0 - 8.6-9.9 HA LYS 80 - QD1 LEU 89 far 0 33 0 - 8.9-11.0 HA2 GLY 94 - QD1 LEU 89 far 0 59 0 - 9.1-12.0 HA LEU 62 - QD1 LEU 389 far 0 47 0 - 9.1-12.1 HA3 GLY 94 - QD1 LEU 89 far 0 36 0 - 9.5-12.2 Violated in 0 structures by 0.00 A. Peak 762 from c13no.peaks (0.73, 0.73, 23.40 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 45 + QD2 LEU 45 OK 100 100 - 100 QD2 LEU 89 + QD2 LEU 89 OK 96 96 - 100 Peak 764 from c13no.peaks (3.76, 0.73, 23.40 ppm; 2.89 A): 1 out of 7 assignments used, quality = 0.98: * HA LEU 45 + QD2 LEU 45 OK 98 100 100 98 1.9-2.6 750=56, 2.9/1942=50, 758/2.1=36, 3.0/1953=24...(17) HA LEU 93 - QD2 LEU 89 far 0 94 0 - 4.5-7.4 HA LEU 84 - QD2 LEU 89 far 0 98 0 - 6.5-9.6 HA LEU 62 - QD2 LEU 389 far 0 83 0 - 7.0-11.1 HA LEU 62 - QD2 LEU 89 far 0 83 0 - 7.1-8.8 HA2 GLY 94 - QD2 LEU 89 far 0 97 0 - 7.6-10.8 HA3 GLY 94 - QD2 LEU 89 far 0 67 0 - 7.7-10.8 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 13 assignments used, quality = 1.00: * HA LEU 62 + HB3 LEU 62 OK 100 100 100 100 2.2-2.7 3.0=100 HA LEU 62 - HB3 LEU 362 far 3 100 3 - 4.0-7.8 HD3 PRO 112 - HB3 LEU 62 far 0 71 0 - 4.3-7.9 HA ARG 66 - HB3 LEU 62 far 0 85 0 - 5.6-9.3 HA ARG 66 - HB3 LEU 362 far 0 85 0 - 5.8-10.2 HA LEU 93 - HB3 LEU 62 far 0 60 0 - 5.9-9.5 HA2 GLY 94 - HB3 LEU 62 far 0 73 0 - 6.3-9.9 HA GLU 113 - HB3 LEU 62 far 0 89 0 - 6.5-9.0 HA GLU 113 - HB3 LEU 362 far 0 89 0 - 6.7-9.7 HA3 GLY 94 - HB3 LEU 62 far 0 99 0 - 6.8-10.8 HD3 PRO 112 - HB3 LEU 362 far 0 71 0 - 7.0-11.2 HA LEU 84 - HB3 LEU 62 far 0 87 0 - 9.4-13.7 HA LEU 93 - HB3 LEU 362 far 0 60 0 - 9.5-13.2 Violated in 0 structures by 0.00 A. Peak 770 from c13no.peaks (0.48, 1.31, 42.19 ppm; 3.86 A): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 62 + HB3 LEU 62 OK 100 100 100 100 2.1-3.2 3.1=100 QD1 LEU 62 + HB3 LEU 362 OK 80 100 80 100 1.2-4.3 2273/1.8=37, 2269/3.1=32, 8300/8197=31, 2271=27...(30) Violated in 0 structures by 0.00 A. Peak 771 from c13no.peaks (1.39, 1.39, 26.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 62 + HG LEU 62 OK 100 100 - 100 Peak 772 from c13no.peaks (0.48, 0.48, 25.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 62 + QD1 LEU 62 OK 100 100 - 100 Peak 773 from c13no.peaks (0.29, 0.29, 24.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 62 + QD2 LEU 62 OK 100 100 - 100 Peak 777 from c13no.peaks (3.78, 1.39, 26.98 ppm; 4.44 A): 1 out of 12 assignments used, quality = 1.00: * HA LEU 62 + HG LEU 62 OK 100 100 100 100 2.3-4.2 4.3=100 HD3 PRO 112 - HG LEU 62 far 9 71 13 - 4.0-7.9 HA LEU 62 - HG LEU 362 far 8 100 8 - 4.1-6.4 HA GLU 113 - HG LEU 62 far 0 89 0 - 5.0-8.7 HA LEU 93 - HG LEU 62 far 0 60 0 - 6.2-9.5 HA GLU 113 - HG LEU 362 far 0 89 0 - 6.5-10.5 HA2 GLY 94 - HG LEU 62 far 0 73 0 - 6.9-9.7 HA ARG 66 - HG LEU 62 far 0 85 0 - 7.1-9.1 HA ARG 66 - HG LEU 362 far 0 85 0 - 7.2-9.8 HD3 PRO 112 - HG LEU 362 far 0 71 0 - 7.4-11.2 HA3 GLY 94 - HG LEU 62 far 0 99 0 - 7.8-10.5 HA LEU 93 - HG LEU 362 far 0 60 0 - 9.2-12.5 Violated in 0 structures by 0.00 A. Peak 778 from c13no.peaks (3.78, 0.48, 25.37 ppm; 4.30 A increased from 3.62 A): 2 out of 15 assignments used, quality = 1.00: * HA LEU 62 + QD1 LEU 62 OK 100 100 100 100 3.0-4.1 3.9=100 HA LEU 62 + QD1 LEU 362 OK 74 100 75 99 3.2-5.0 146=43, 3.0/889=36, 3.0/2273=34, 3.6/8311=34...(21) HA GLU 113 - QD1 LEU 62 far 11 89 13 - 3.8-6.1 HD3 PRO 112 - QD1 LEU 62 far 0 71 0 - 4.5-6.9 HA LEU 93 - QD1 LEU 62 far 0 60 0 - 5.4-7.1 HA GLU 113 - QD1 LEU 362 far 0 89 0 - 5.7-8.1 HA2 GLY 94 - QD1 LEU 62 far 0 73 0 - 5.8-8.5 HA3 GLY 94 - QD1 LEU 62 far 0 99 0 - 6.3-8.8 HA ARG 66 - QD1 LEU 362 far 0 85 0 - 6.7-8.6 HD3 PRO 112 - QD1 LEU 362 far 0 71 0 - 7.1-8.4 HA ARG 66 - QD1 LEU 62 far 0 85 0 - 7.1-8.6 HA2 GLY 94 - QD1 LEU 362 far 0 73 0 - 7.7-9.4 HA LEU 93 - QD1 LEU 362 far 0 60 0 - 8.0-8.9 HA3 GLY 94 - QD1 LEU 362 far 0 99 0 - 8.5-9.5 HA LEU 84 - QD1 LEU 62 far 0 87 0 - 9.5-11.9 Violated in 0 structures by 0.00 A. Peak 779 from c13no.peaks (3.78, 0.29, 24.07 ppm; 3.55 A increased from 3.15 A): 2 out of 16 assignments used, quality = 0.93: * HA LEU 62 + QD2 LEU 62 OK 90 100 90 100 2.2-3.6 147=74, 145/2.1=31, 4.9/8209=30, 1852/147=28...(24) HA LEU 62 + QD2 LEU 362 OK 29 100 30 95 3.0-6.0 147=26, 146/2.1=22, 3.9/2260=21, 3.0/152=21...(24) HD3 PRO 112 - QD2 LEU 62 far 0 71 0 - 3.8-6.2 HA GLU 113 - QD2 LEU 62 far 0 89 0 - 4.7-7.3 HA ARG 66 - QD2 LEU 62 far 0 85 0 - 4.8-7.6 HA ARG 66 - QD2 LEU 362 far 0 85 0 - 4.8-9.3 HA LEU 93 - QD2 LEU 62 far 0 60 0 - 5.1-7.8 HA2 GLY 94 - QD2 LEU 62 far 0 73 0 - 5.2-8.6 HA3 GLY 94 - QD2 LEU 62 far 0 99 0 - 5.8-9.3 HA GLU 113 - QD2 LEU 362 far 0 89 0 - 6.3-7.9 HD3 PRO 112 - QD2 LEU 362 far 0 71 0 - 7.1-8.3 HA LEU 84 - QD2 LEU 62 far 0 87 0 - 7.9-10.8 HA LEU 84 - QD2 LEU 362 far 0 87 0 - 8.6-11.9 HA LEU 93 - QD2 LEU 362 far 0 60 0 - 8.7-10.1 HA2 GLY 94 - QD2 LEU 362 far 0 73 0 - 8.9-10.9 HA3 GLY 94 - QD2 LEU 362 far 0 99 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 780 from c13no.peaks (1.75, 0.29, 24.07 ppm; 3.54 A): 2 out of 11 assignments used, quality = 1.00: * HB2 LEU 62 + QD2 LEU 62 OK 100 100 100 100 2.5-3.2 3.1=100 HB2 LEU 62 + QD2 LEU 362 OK 44 100 45 98 1.2-4.3 152=33, 151/2.1=29, 3.1/2260=28, 1.8/2284=24...(28) HG LEU 89 - QD2 LEU 62 far 0 81 0 - 5.7-8.6 HG2 ARG 70 - QD2 LEU 362 far 0 99 0 - 6.7-13.1 QB LEU 84 - QD2 LEU 62 far 0 100 0 - 7.1-9.8 HG2 ARG 70 - QD2 LEU 62 far 0 99 0 - 7.2-13.4 QB LEU 84 - QD2 LEU 362 far 0 100 0 - 7.5-10.4 HG3 PRO 109 - QD2 LEU 62 far 0 100 0 - 8.1-10.9 HG LEU 89 - QD2 LEU 362 far 0 81 0 - 8.6-10.3 HB2 LEU 86 - QD2 LEU 62 far 0 96 0 - 8.8-10.9 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 3.4-4.2 3.7=100 HA LEU 89 - HG LEU 65 far 0 87 0 - 6.3-8.7 HA LEU 89 - HG LEU 365 far 0 87 0 - 8.3-10.9 Violated in 0 structures by 0.00 A. Peak 786 from c13no.peaks (0.60, 0.98, 27.31 ppm; 4.00 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 65 + HG LEU 65 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 65 - HG LEU 365 far 0 100 0 - 6.6-8.0 HG2 ARG 44 - HG LEU 65 far 0 99 0 - 8.3-10.8 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 7 assignments used, quality = 1.00: * HA LEU 65 + QD1 LEU 65 OK 100 100 100 100 3.0-4.1 4.0=100 HA LEU 89 - QD1 LEU 65 far 2 87 3 - 4.0-7.8 HA LEU 89 - QD1 LEU 365 far 0 87 0 - 5.6-7.9 HA LEU 65 - QD1 LEU 365 far 0 100 0 - 7.6-9.4 HA ALA 116 - QD1 LEU 365 far 0 99 0 - 8.8-10.7 HA ALA 116 - QD1 LEU 65 far 0 99 0 - 8.9-10.9 HA ALA 115 - QD1 LEU 65 far 0 85 0 - 9.1-11.8 Violated in 6 structures by 0.00 A. Peak 793 from c13no.peaks (3.92, 0.60, 25.69 ppm; 4.05 A increased from 3.41 A): 1 out of 8 assignments used, quality = 1.00: * HA LEU 65 + QD2 LEU 65 OK 100 100 100 100 3.0-4.1 4.0=100 HA LEU 89 - QD2 LEU 65 far 2 87 3 - 4.1-8.4 HA LEU 89 - QD2 LEU 365 far 0 87 0 - 5.1-9.0 HA ALA 116 - QD2 LEU 65 far 0 99 0 - 8.4-11.5 HA LEU 65 - QD2 LEU 365 far 0 100 0 - 8.5-10.3 HA ALA 116 - QD2 LEU 365 far 0 99 0 - 8.8-10.8 HA ALA 115 - QD2 LEU 65 far 0 85 0 - 9.0-12.8 HA ALA 115 - QD2 LEU 365 far 0 85 0 - 10.0-12.9 Violated in 1 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 2.5-3.0 3.0=100 HA ALA 43 - HB3 LEU 68 far 6 83 8 - 4.2-6.7 HA GLU 85 - HB3 LEU 368 far 0 99 0 - 7.8-10.7 HA ALA 42 - HB3 LEU 68 far 0 99 0 - 8.7-10.9 Violated in 0 structures by 0.00 A. Peak 801 from c13no.peaks (2.04, 2.04, 26.98 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 68 + HG LEU 68 OK 100 100 - 100 QG PRO 38 + QG PRO 38 OK 98 98 - 100 Peak 803 from c13no.peaks (4.07, 2.04, 26.98 ppm; 3.81 A): 2 out of 8 assignments used, quality = 1.00: * HA LEU 68 + HG LEU 68 OK 100 100 100 100 2.5-3.6 3.7=100 HA2 GLY 39 + QG PRO 38 OK 27 99 28 98 3.7-4.6 3.0/2529=55, 1503/2.2=44, ~640=35, 5.7=30...(13) HA ALA 42 - QG PRO 38 far 0 97 0 - 4.4-7.1 HA ALA 43 - HG LEU 68 far 0 83 0 - 4.7-7.6 HA ALA 43 - QG PRO 38 far 0 81 0 - 5.6-9.3 HA GLU 85 - HG LEU 368 far 0 99 0 - 6.8-11.3 HA ALA 42 - HG LEU 68 far 0 99 0 - 8.7-12.1 HA LEU 68 - QG PRO 38 far 0 99 0 - 9.8-13.3 Violated in 0 structures by 0.00 A. Peak 804 from c13no.peaks (1.05, 1.05, 26.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 68 + QD1 LEU 68 OK 100 100 - 100 Peak 806 from c13no.peaks (4.07, 1.05, 26.34 ppm; 4.05 A): 1 out of 5 assignments used, quality = 1.00: * HA LEU 68 + QD1 LEU 68 OK 100 100 100 100 3.1-3.9 3.9=100 HA GLU 85 - QD1 LEU 368 far 0 99 0 - 5.4-9.3 HA ALA 43 - QD1 LEU 68 far 0 83 0 - 5.4-6.9 HA ALA 42 - QD1 LEU 68 far 0 99 0 - 8.7-10.3 HA GLU 114 - QD1 LEU 368 far 0 83 0 - 9.2-11.7 Violated in 0 structures by 0.00 A. Peak 807 from c13no.peaks (0.97, 0.97, 22.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 68 + QD2 LEU 68 OK 100 100 - 100 Peak 809 from c13no.peaks (4.07, 0.97, 22.78 ppm; 2.92 A): 1 out of 4 assignments used, quality = 0.96: * HA LEU 68 + QD2 LEU 68 OK 96 100 100 96 1.7-2.7 196=73, 195/2.1=39, 2.9/2534=30, ~971=17...(11) HA ALA 43 - QD2 LEU 68 far 0 83 0 - 3.6-5.1 HA GLU 85 - QD2 LEU 368 far 0 99 0 - 5.8-9.4 HA ALA 42 - QD2 LEU 68 far 0 99 0 - 7.1-8.8 Violated in 0 structures by 0.00 A. Peak 810 from c13no.peaks (1.82, 1.82, 28.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 84 + HG LEU 84 OK 100 100 - 100 Peak 812 from c13no.peaks (3.76, 1.82, 28.93 ppm; 4.38 A increased from 3.51 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 84 + HG LEU 84 OK 100 100 100 100 2.6-4.2 3.7=100 HA LYS 80 + HG LEU 84 OK 42 65 73 88 1.7-5.9 2861/2.1=48, ~2860=37, ~2849=36, 2904/3022=29...(7) HA LEU 84 - HG LEU 384 far 0 100 0 - 9.6-12.0 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 4 assignments used, quality = 0.82: * HA LEU 84 + QD1 LEU 84 OK 66 100 73 91 1.9-3.4 318=47, 3.0/3025=41, 317/2.1=24, ~3022=18...(14) HA LYS 80 + QD1 LEU 84 OK 46 65 90 79 1.5-3.4 3.0/2860=23, 3.6/1046=22, 3.0/2849=21, 2861=20...(9) HA LEU 84 - QD1 LEU 384 far 0 100 0 - 7.9-9.2 HA LYS 80 - QD1 LEU 384 far 0 65 0 - 9.6-11.6 Violated in 0 structures by 0.00 A. Peak 819 from c13no.peaks (1.34, 1.34, 41.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 86 + HB3 LEU 86 OK 100 100 - 100 Peak 821 from c13no.peaks (4.19, 1.34, 41.68 ppm; 3.96 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 86 + HB3 LEU 86 OK 100 100 100 100 2.5-2.8 2.9=100 HA GLU 67 - HB3 LEU 386 far 0 78 0 - 6.7-9.8 Violated in 0 structures by 0.00 A. Peak 822 from c13no.peaks (1.81, 1.81, 27.63 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG LEU 86 + HG LEU 86 OK 100 100 - 100 HG2 ARG 123 + HG2 ARG 123 OK 77 77 - 100 HG2 ARG 103 + HG2 ARG 103 OK 36 36 - 100 Peak 823 from c13no.peaks (0.67, 0.67, 25.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 86 + QD1 LEU 86 OK 100 100 - 100 Peak 825 from c13no.peaks (4.19, 0.67, 25.37 ppm; 4.24 A increased from 3.99 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 86 + QD1 LEU 86 OK 100 100 100 100 2.6-4.1 4.0=100 HA GLU 67 - QD1 LEU 386 far 0 78 0 - 7.4-9.3 HA3 GLY 39 - QD1 LEU 86 far 0 81 0 - 9.0-11.6 HA GLU 67 - QD1 LEU 86 far 0 78 0 - 9.6-11.1 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): 0 out of 7 assignments used, quality = 0.00: * HA LEU 86 + QD2 LEU 86 far 0 100 0 - 3.3-3.7 HA ARG 103 + QD2 LEU 122 far 0 75 0 - 3.6-6.7 HA LEU 118 + QD2 LEU 122 far 0 78 0 - 4.2-6.8 HA GLU 67 + QD2 LEU 386 far 0 78 0 - 5.4-7.0 HA PRO 98 + QD2 LEU 122 far 0 40 0 - 7.0-9.8 HA GLU 67 + QD2 LEU 86 far 0 78 0 - 8.0-9.2 HA2 GLY 57 + QD2 LEU 422 far 0 62 0 - 8.3-10.1 Violated in 20 structures by 0.51 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; 3.84 A increased from 3.61 A): 2 out of 9 assignments used, quality = 0.99: * HA LEU 86 + HG LEU 86 OK 98 100 98 100 2.9-3.8 3.7=100 HA ARG 103 + HG2 ARG 103 OK 56 62 90 100 2.6-4.0 3.9=94, 3544/1.8=71, 3.0/235=66, 445/2.5=61...(15) HA LEU 118 - HG2 ARG 103 far 0 65 0 - 5.0-9.4 HA PRO 98 - HG2 ARG 103 far 0 32 0 - 6.0-8.7 HA2 GLY 57 - HG2 ARG 423 far 0 73 0 - 6.3-9.2 HA GLU 67 - HG LEU 386 far 0 78 0 - 6.6-10.0 HA LEU 118 - HG2 ARG 123 far 0 90 0 - 7.5-9.4 HA2 GLY 57 - HG2 ARG 403 far 0 50 0 - 9.4-13.6 HA ARG 103 - HG2 ARG 123 far 0 87 0 - 9.5-13.4 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 2 assignments used, quality = 1.00: * HA LEU 87 + HB3 LEU 87 OK 100 100 100 100 2.6-3.0 3.0=100 HA LEU 87 - HB3 LEU 387 far 0 100 0 - 6.3-8.1 Violated in 0 structures by 0.00 A. Peak 837 from c13no.peaks (0.74, 1.69, 42.26 ppm; 3.53 A): 1 out of 10 assignments used, quality = 1.00: * QD1 LEU 87 + HB3 LEU 87 OK 100 100 100 100 2.2-3.2 3.1=100 QD1 LEU 65 - HB3 LEU 87 far 12 93 13 - 3.3-5.5 QD1 LEU 87 - HB3 LEU 387 far 3 100 3 - 3.6-6.4 QD1 LEU 65 - HB3 LEU 387 far 0 93 0 - 4.4-6.9 QD1 LEU 84 - HB3 LEU 87 far 0 100 0 - 5.6-7.0 QD2 LEU 89 - HB3 LEU 87 far 0 100 0 - 5.9-8.3 QD1 LEU 84 - HB3 LEU 387 far 0 100 0 - 7.3-8.9 QD2 LEU 89 - HB3 LEU 387 far 0 100 0 - 9.1-11.9 Violated in 0 structures by 0.00 A. Peak 838 from c13no.peaks (1.69, 4.50, 57.82 ppm; 4.07 A): 1 out of 7 assignments used, quality = 1.00: * HB3 LEU 87 + HA LEU 87 OK 100 100 100 100 2.6-3.0 3.0=100 QB GLN 91 - HA LEU 87 far 0 100 0 - 4.6-6.0 HB3 MET 83 - HA LEU 87 far 0 68 0 - 5.6-7.6 HB3 LEU 87 - HA LEU 387 far 0 100 0 - 6.3-8.1 HB3 MET 83 - HA LEU 387 far 0 68 0 - 9.9-11.6 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 2.3-2.9 3.7=100 HA LEU 87 - HG LEU 387 far 0 100 0 - 5.3-8.3 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 3 assignments used, quality = 1.00: * HA LEU 87 + QD1 LEU 87 OK 100 100 100 100 1.6-2.8 4.0=100 HA LEU 87 - QD1 LEU 387 far 0 100 0 - 5.1-7.1 HA GLU 41 - QD1 LEU 87 far 0 60 0 - 9.1-10.8 Violated in 0 structures by 0.00 A. Peak 845 from c13no.peaks (1.00, 1.00, 24.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 87 + QD2 LEU 87 OK 100 100 - 100 Peak 847 from c13no.peaks (4.50, 1.00, 24.39 ppm; 3.95 A increased from 3.16 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 87 + QD2 LEU 87 OK 100 100 100 100 2.8-3.8 4.0=98, 348/2.1=74, 347/2.1=62, 2.9/3091=58...(11) HA LEU 87 - QD2 LEU 387 far 18 100 18 - 3.8-5.1 Violated in 0 structures by 0.00 A. Peak 850 from c13no.peaks (1.33, 1.33, 42.58 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 89 + HB3 LEU 89 OK 100 100 - 100 Peak 852 from c13no.peaks (3.94, 1.33, 42.58 ppm; 4.19 A): 1 out of 7 assignments used, quality = 1.00: * HA LEU 89 + HB3 LEU 89 OK 100 100 100 100 2.3-3.0 3.0=100 HA GLN 82 - HB3 LEU 89 far 0 89 0 - 7.5-9.2 HA GLN 59 - HB3 LEU 389 far 0 83 0 - 8.9-13.1 HA LEU 65 - HB3 LEU 89 far 0 87 0 - 9.1-11.9 HA LEU 65 - HB3 LEU 389 far 0 87 0 - 9.1-12.0 Violated in 0 structures by 0.00 A. Peak 853 from c13no.peaks (0.81, 1.33, 42.58 ppm; 3.68 A): 1 out of 6 assignments used, quality = 1.00: * QD1 LEU 89 + HB3 LEU 89 OK 100 100 100 100 1.9-3.0 3.1=100 HG LEU 73 -?HB3 LEU 73 poor 17 31 100 57 2.4-3.0 2.1/1781=56 QD2 LEU 93 - HB3 LEU 89 far 0 87 0 - 5.9-9.8 Violated in 0 structures by 0.00 A. Peak 854 from c13no.peaks (0.74, 0.74, 23.43 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 89 + QD2 LEU 89 OK 100 100 - 100 QD2 LEU 45 + QD2 LEU 45 OK 96 96 - 100 Peak 856 from c13no.peaks (3.94, 0.74, 23.43 ppm; 2.93 A): 1 out of 11 assignments used, quality = 0.90: * HA LEU 89 + QD2 LEU 89 OK 90 100 98 93 1.6-2.6 365=71, 363/2.1=39, 3.0/3198=29, ~3196=15...(7) HA GLN 59 - QD2 LEU 389 far 0 83 0 - 5.9-10.8 HA ALA 115 - QD2 LEU 89 far 0 100 0 - 6.2-7.9 HA GLN 82 - QD2 LEU 89 far 0 89 0 - 7.3-9.8 HA LEU 65 - QD2 LEU 389 far 0 87 0 - 7.4-11.6 QD PRO 38 - QD2 LEU 45 far 0 96 0 - 7.9-10.8 HA GLN 59 - QD2 LEU 89 far 0 83 0 - 8.2-12.1 HA ALA 116 - QD2 LEU 89 far 0 97 0 - 8.3-9.8 HA LEU 65 - QD2 LEU 89 far 0 87 0 - 8.6-11.1 HA LEU 65 - QD2 LEU 45 far 0 83 0 - 8.8-10.0 QA GLY 106 - QD2 LEU 89 far 0 90 0 - 9.1-13.1 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 8 assignments used, quality = 1.00: * HA LEU 89 + QD1 LEU 89 OK 100 100 100 100 3.0-3.9 3.8=100 HA GLN 82 - QD1 LEU 89 far 0 89 0 - 5.5-8.0 QD PRO 38 - QD1 LEU 45 far 0 58 0 - 6.8-8.6 HA ALA 115 - QD1 LEU 89 far 0 100 0 - 7.9-9.6 HA GLN 59 - QD1 LEU 389 far 0 83 0 - 8.1-12.3 HA LEU 65 - QD1 LEU 89 far 0 87 0 - 8.8-11.7 HA LEU 65 - QD1 LEU 389 far 0 87 0 - 9.1-11.9 HA LEU 65 - QD1 LEU 45 far 0 47 0 - 9.1-11.1 Violated in 2 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 6 assignments used, quality = 1.00: * HA LEU 89 + HG LEU 89 OK 100 100 100 100 2.5-3.8 4.3=100 HA GLN 82 - HG LEU 89 far 0 89 0 - 6.6-10.4 HA GLN 59 - HG LEU 389 far 0 83 0 - 8.0-14.1 HA ALA 115 - HG LEU 89 far 0 100 0 - 8.6-11.6 HA LEU 65 - HG LEU 389 far 0 87 0 - 9.2-13.9 HA LEU 65 - HG LEU 89 far 0 87 0 - 9.7-13.7 Violated in 0 structures by 0.00 A. Peak 866 from c13no.peaks (1.33, 3.94, 59.00 ppm; 3.81 A): 1 out of 9 assignments used, quality = 1.00: * HB3 LEU 89 + HA LEU 89 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 LEU 86 - HA GLN 82 far 0 81 0 - 4.7-8.5 HB3 LEU 62 - HA LEU 89 far 0 85 0 - 5.1-7.1 HB3 LEU 65 - HA LEU 89 far 0 90 0 - 6.3-8.8 HB3 LEU 62 - HA LEU 389 far 0 85 0 - 7.0-11.3 HB3 LEU 89 - HA GLN 82 far 0 83 0 - 7.5-9.2 HB3 LEU 86 - HA LEU 89 far 0 100 0 - 7.6-9.1 HB3 LEU 65 - HA LEU 389 far 0 90 0 - 9.0-11.5 Violated in 0 structures by 0.00 A. Peak 869 from c13no.peaks (1.37, 1.37, 41.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 93 + HB3 LEU 93 OK 100 100 - 100 Peak 871 from c13no.peaks (3.75, 1.37, 41.68 ppm; 3.66 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 93 + HB3 LEU 93 OK 100 100 100 100 2.8-3.0 2.9=100 HA2 GLY 94 - HB3 LEU 93 far 0 100 0 - 4.1-4.5 HA LEU 62 - HB3 LEU 93 far 0 60 0 - 7.4-9.1 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 5 assignments used, quality = 1.00: * HA LEU 93 + HG LEU 93 OK 100 100 100 100 2.7-3.4 389=100, 881/2.1=85, 2.9/3285=63, ~3271=40...(13) HA2 GLY 94 - HG LEU 93 far 0 100 0 - 4.6-7.1 HA LEU 84 - QG PRO 75 far 0 92 0 - 5.7-7.5 HA LEU 84 - QG PRO 375 far 0 92 0 - 7.2-9.0 HA LEU 62 - HG LEU 93 far 0 60 0 - 9.0-10.9 Violated in 0 structures by 0.00 A. Peak 875 from c13no.peaks (1.37, 3.75, 57.75 ppm; 3.79 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 93 + HA LEU 93 OK 100 100 100 100 2.8-3.0 2.9=100 HG LEU 62 - HA LEU 93 far 0 73 0 - 6.2-9.5 HG LEU 62 - HA LEU 393 far 0 73 0 - 9.2-12.5 HB3 LEU 65 - HA LEU 93 far 0 83 0 - 9.7-10.8 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 4 assignments used, quality = 1.00: * HA LEU 93 + QD1 LEU 93 OK 100 100 100 100 3.2-3.8 3.9=100 HA2 GLY 94 - QD1 LEU 93 far 0 100 0 - 4.8-6.0 HA LEU 62 - QD1 LEU 93 far 0 60 0 - 8.4-9.7 HA LEU 45 - QD1 LEU 93 far 0 97 0 - 9.8-12.0 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 1.6-1.9 391=97, 389/2.1=50, 2.9/3294=39, 2.9/3253=33...(13) HA2 GLY 94 - QD2 LEU 93 far 0 100 0 - 4.5-6.1 HA LEU 62 - QD2 LEU 93 far 0 60 0 - 7.5-9.3 Violated in 0 structures by 0.00 A. Peak 886 from c13no.peaks (4.19, 0.93, 26.66 ppm; 4.07 A increased from 3.62 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 118 + QD1 LEU 118 OK 100 100 100 100 3.7-4.1 3.9=100 HA ARG 103 - QD1 LEU 118 far 0 97 0 - 5.3-6.7 HA2 GLY 57 - QD1 LEU 418 far 0 90 0 - 6.9-7.7 Violated in 0 structures by 0.00 A. Peak 887 from c13no.peaks (4.19, 0.91, 23.43 ppm; 2.75 A): 1 out of 3 assignments used, quality = 0.95: * HA LEU 118 + QD2 LEU 118 OK 95 100 100 95 2.0-2.6 530=78, 3.0/3916=33, 888/2.1=32, ~3921=15...(10) HA2 GLY 57 - QD2 LEU 418 far 0 90 0 - 5.9-7.1 HA ARG 103 - QD2 LEU 118 far 0 97 0 - 7.2-8.2 Violated in 0 structures by 0.00 A. Peak 888 from c13no.peaks (4.19, 1.93, 26.98 ppm; 3.94 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 118 + HG LEU 118 OK 100 100 100 100 3.2-3.6 887/2.1=94, 4.3=79, 3.0/3912=64, ~3916=37...(9) HA2 GLY 57 - HG LEU 418 far 0 90 0 - 6.1-6.9 HA ARG 103 - HG LEU 118 far 0 97 0 - 8.2-9.7 Violated in 0 structures by 0.00 A. Peak 890 from c13no.peaks (1.47, 0.91, 23.43 ppm; 3.19 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 118 + QD2 LEU 118 OK 100 100 100 100 2.2-2.5 3.1=100 QB ALA 102 - QD2 LEU 118 far 0 83 0 - 8.5-9.3 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 - 4.5-5.0 HA GLN 107 - HB3 LEU 122 far 0 89 0 - 8.9-13.5 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 3 assignments used, quality = 1.00: * HA LEU 122 + HG LEU 122 OK 100 100 100 100 2.8-3.7 3.7=100 HA ARG 123 + HG LEU 122 OK 33 90 38 96 3.5-6.4 3.0/3989=52, ~3992=28, ~1881=25, ~1884=25...(14) HA GLN 107 - HG LEU 122 far 0 89 0 - 7.7-12.9 Violated in 0 structures by 0.00 A. Peak 899 from c13no.peaks (0.87, 0.87, 26.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 122 + QD1 LEU 122 OK 100 100 - 100 Peak 900 from c13no.peaks (0.87, 0.87, 23.10 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 122 + QD2 LEU 122 OK 100 100 - 100 QD2 LEU 86 + QD2 LEU 86 OK 54 54 - 100 Peak 902 from c13no.peaks (1.54, 0.92, 41.54 ppm; 3.78 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LEU 96 + HB3 LEU 96 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 122 - HB3 LEU 96 far 0 71 0 - 7.5-9.9 QB ALA 117 - HB3 LEU 96 far 0 78 0 - 8.5-10.0 QB ALA 63 - HB3 LEU 396 far 0 100 0 - 9.4-10.9 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 2.3-2.8 3.0=100 HD2 PRO 58 - HB3 LEU 396 far 0 71 0 - 6.1-8.3 HD2 PRO 58 - HB3 LEU 96 far 0 71 0 - 7.0-9.3 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 2.3-3.0 3.1=100 Violated in 0 structures by 0.00 A. Peak 907 from c13no.peaks (1.54, 1.54, 41.54 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 96 + HB2 LEU 96 OK 100 100 - 100 Peak 908 from c13no.peaks (-0.07, 0.92, 41.54 ppm; 4.28 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 96 + HB3 LEU 96 OK 100 100 100 100 2.0-3.1 3.1=100 QD2 LEU 96 - HB3 LEU 396 far 0 100 0 - 8.7-10.1 Violated in 0 structures by 0.00 A. Peak 909 from c13no.peaks (1.87, 0.92, 41.54 ppm; 4.37 A): 1 out of 5 assignments used, quality = 1.00: * HG LEU 96 + HB3 LEU 96 OK 100 100 100 100 2.2-3.0 3.0=100 QB ALA 61 - HB3 LEU 96 far 0 85 0 - 5.6-6.7 HB2 LEU 122 - HB3 LEU 96 far 0 68 0 - 6.6-9.6 HB3 PRO 109 - HB3 LEU 96 far 0 96 0 - 8.5-11.6 QB ALA 61 - HB3 LEU 396 far 0 85 0 - 9.5-12.1 Violated in 0 structures by 0.00 A. Peak 910 from c13no.peaks (-0.07, 1.54, 41.54 ppm; 4.25 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 96 + HB2 LEU 96 OK 100 100 100 100 2.5-3.2 3.1=100 QD2 LEU 96 - HB2 LEU 396 far 0 100 0 - 9.4-10.3 Violated in 0 structures by 0.00 A. Peak 911 from c13no.peaks (0.54, 1.54, 41.54 ppm; 3.90 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 96 + HB2 LEU 96 OK 100 100 100 100 1.9-2.3 3.1=100 Violated in 0 structures by 0.00 A. Peak 914 from c13no.peaks (4.07, 1.54, 41.54 ppm; 4.49 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 96 + HB2 LEU 96 OK 100 100 100 100 2.8-3.0 3.0=100 HD2 PRO 58 - HB2 LEU 396 far 0 71 0 - 7.1-8.7 HD2 PRO 58 - HB2 LEU 96 far 0 71 0 - 8.1-9.3 Violated in 0 structures by 0.00 A. Peak 915 from c13no.peaks (0.54, 4.07, 53.19 ppm; 4.95 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 96 + HA LEU 96 OK 100 100 100 100 3.3-4.0 3.7=100 QD1 LEU 96 - HA LEU 396 far 0 100 0 - 9.1-10.3 Violated in 0 structures by 0.00 A. Peak 917 from c13no.peaks (0.54, 4.07, 53.19 ppm; 4.95 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 96 + HA LEU 96 OK 100 100 100 100 3.3-4.0 3.7=100 QD1 LEU 96 - HA LEU 396 far 0 100 0 - 9.1-10.3 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 7 assignments used, quality = 1.00: * HB3 LEU 96 + HA LEU 96 OK 100 100 100 100 2.3-2.8 3.0=100 QG2 ILE 100 - HA LEU 96 far 0 83 0 - 5.5-6.0 QD1 LEU 118 - HA LEU 96 far 0 96 0 - 8.0-9.5 QD1 LEU 93 - HA LEU 96 far 0 92 0 - 8.0-10.0 QG1 VAL 88 - HA LEU 96 far 0 95 0 - 8.9-10.8 QD2 LEU 118 - HA LEU 96 far 0 100 0 - 9.4-10.9 QG2 ILE 100 - HA LEU 396 far 0 83 0 - 9.8-10.8 Violated in 0 structures by 0.00 A. Peak 919 from c13no.peaks (1.87, 4.07, 53.19 ppm; 4.58 A): 2 out of 5 assignments used, quality = 1.00: * HG LEU 96 + HA LEU 96 OK 100 100 100 100 2.8-3.4 4.3=100 QB ALA 61 + HA LEU 96 OK 21 85 40 62 3.7-5.4 1602/3343=34, 3310/5.0=23, 1185/3.0=22, 1605/978=3 HB2 LEU 122 - HA LEU 96 far 0 68 0 - 8.3-11.7 QB ALA 61 - HA LEU 396 far 0 85 0 - 8.8-11.2 HB2 ARG 124 - HA LEU 396 far 0 76 0 - 9.8-17.7 Violated in 0 structures by 0.00 A. Peak 920 from c13no.peaks (1.54, 4.07, 53.19 ppm; 4.36 A): 1 out of 6 assignments used, quality = 1.00: * HB2 LEU 96 + HA LEU 96 OK 100 100 100 100 2.8-3.0 3.0=100 QB ALA 63 - HA LEU 396 far 0 100 0 - 8.8-10.8 QB ALA 117 - HA LEU 396 far 0 78 0 - 9.0-10.7 QB ALA 63 - HA LEU 96 far 0 100 0 - 9.1-10.3 HB3 LEU 122 - HA LEU 96 far 0 71 0 - 9.2-12.0 QB ALA 117 - HA LEU 96 far 0 78 0 - 9.3-11.0 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 4 assignments used, quality = 1.00: * HA LEU 96 + HG LEU 96 OK 100 100 100 100 2.8-3.4 4.3=100 HD2 PRO 58 - HG LEU 396 far 0 71 0 - 5.3-6.8 HD2 PRO 58 - HG LEU 96 far 0 71 0 - 6.8-8.3 HA GLU 114 - HG LEU 96 far 0 81 0 - 9.1-11.1 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 6 assignments used, quality = 1.00: * HA LEU 96 + QD1 LEU 96 OK 100 100 100 100 3.3-4.0 3.7=100 HD2 PRO 58 - QD1 LEU 396 far 0 71 0 - 4.6-5.8 HA GLU 114 - QD1 LEU 96 far 0 81 0 - 6.5-7.6 HD2 PRO 58 - QD1 LEU 96 far 0 71 0 - 6.8-8.1 HA GLU 90 - QD1 LEU 96 far 0 60 0 - 7.9-9.7 HA LEU 96 - QD1 LEU 396 far 0 100 0 - 9.1-10.3 Violated in 0 structures by 0.00 A. Peak 929 from c13no.peaks (-0.07, -0.07, 21.49 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 96 + QD2 LEU 96 OK 100 100 - 100 Peak 931 from c13no.peaks (4.07, -0.07, 21.49 ppm; 3.33 A): 1 out of 5 assignments used, quality = 1.00: * HA LEU 96 + QD2 LEU 96 OK 100 100 100 100 1.4-2.6 3.7=74, 3.0/1743=56, 3.0/1189=37, 3.8/3327=34...(17) HD2 PRO 58 - QD2 LEU 396 poor 19 71 28 - 3.0-4.3 HD2 PRO 58 - QD2 LEU 96 far 0 71 0 - 4.5-5.5 HA LEU 96 - QD2 LEU 396 far 0 100 0 - 7.5-8.3 HA GLU 114 - QD2 LEU 96 far 0 81 0 - 7.9-9.0 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 2 assignments used, quality = 1.00: * QD2 LEU 96 + HG LEU 96 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 96 - HG LEU 396 far 0 100 0 - 7.7-9.1 Violated in 0 structures by 0.00 A. Peak 933 from c13no.peaks (4.31, 0.87, 26.66 ppm; 4.32 A increased from 3.46 A): 1 out of 5 assignments used, quality = 1.00: * HA LEU 122 + QD1 LEU 122 OK 100 100 100 100 3.9-4.1 4.0=100 HA ARG 123 - QD1 LEU 122 far 0 90 0 - 4.7-5.8 HA GLN 107 - QD1 LEU 122 far 0 89 0 - 5.4-9.3 HA ARG 108 - QD1 LEU 122 far 0 100 0 - 7.5-10.3 HA3 GLY 110 - QD1 LEU 122 far 0 57 0 - 8.8-13.1 Violated in 0 structures by 0.00 A. Peak 934 from c13no.peaks (4.31, 0.87, 23.10 ppm; 3.44 A increased from 2.75 A): 2 out of 7 assignments used, quality = 1.00: * HA LEU 122 + QD2 LEU 122 OK 100 100 100 100 2.0-3.5 565=100, 2.9/3991=42, ~4014=30, 3.0/570=29...(20) HA ARG 123 + QD2 LEU 122 OK 35 90 43 90 2.2-6.1 3.0/3992=30, 5.4/565=24, ~3989=22, ~1881=16...(15) HA GLN 107 - QD2 LEU 122 far 0 89 0 - 5.7-11.4 HA ARG 123 - QD2 LEU 422 far 0 90 0 - 7.9-16.9 HB2 SER 111 - QD2 LEU 86 far 0 78 0 - 8.4-10.8 HA ARG 108 - QD2 LEU 122 far 0 100 0 - 8.6-12.7 HA3 GLY 110 - QD2 LEU 86 far 0 38 0 - 9.9-12.3 Violated in 0 structures by 0.00 A. Peak 939 from c13no.peaks (3.84, 3.84, 44.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QA GLY 128 + QA GLY 128 OK 100 100 - 100 Peak 942 from c13no.peaks (3.76, 3.76, 46.54 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 94 + HA2 GLY 94 OK 100 100 - 100 Peak 943 from c13no.peaks (3.79, 3.76, 46.54 ppm; 2.40 A): 1 out of 4 assignments used, quality = 1.00: * HA3 GLY 94 + HA2 GLY 94 OK 100 100 100 100 1.8-1.8 1.8=100 HA LEU 62 - HA2 GLY 94 far 0 99 0 - 6.0-8.3 HD3 PRO 112 - HA2 GLY 94 far 0 87 0 - 8.3-10.7 HA VAL 104 - HA2 GLY 94 far 0 98 0 - 9.9-12.6 Violated in 0 structures by 0.00 A. Peak 944 from c13no.peaks (3.76, 3.79, 46.54 ppm; 2.40 A): 1 out of 3 assignments used, quality = 1.00: * HA2 GLY 94 + HA3 GLY 94 OK 100 100 100 100 1.8-1.8 1.8=100 HA LEU 93 - HA3 GLY 94 far 0 100 0 - 4.6-4.7 HA LEU 62 - HA3 GLY 94 far 0 73 0 - 7.3-9.3 Violated in 0 structures by 0.00 A. Peak 947 from c13no.peaks (4.42, 4.42, 45.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 57 + HA3 GLY 57 OK 100 100 - 100 Peak 948 from c13no.peaks (4.21, 4.42, 45.43 ppm; 3.22 A): 1 out of 4 assignments used, quality = 1.00: * HA2 GLY 57 + HA3 GLY 57 OK 100 100 100 100 1.8-1.8 1.8=100 HA GLU 53 - HA3 GLY 57 far 0 71 0 - 4.6-6.2 HA GLU 60 - HA3 GLY 57 far 0 92 0 - 6.3-7.9 HA LEU 118 - HA3 GLY 357 far 0 90 0 - 6.4-7.9 Violated in 0 structures by 0.00 A. Peak 950 from c13no.peaks (4.42, 4.21, 45.43 ppm; 3.23 A): 1 out of 2 assignments used, quality = 1.00: * HA3 GLY 57 + HA2 GLY 57 OK 100 100 100 100 1.8-1.8 1.8=100 HA PRO 126 - HA2 GLY 357 far 0 93 0 - 9.8-17.9 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: * HA2 GLY 57 + HA2 GLY 57 OK 100 100 - 100 Peak 953 from c13no.peaks (4.21, 4.21, 46.72 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 39 + HA3 GLY 39 OK 100 100 - 100 Peak 954 from c13no.peaks (4.06, 4.21, 46.72 ppm; 2.80 A): 1 out of 3 assignments used, quality = 1.00: * HA2 GLY 39 + HA3 GLY 39 OK 100 100 100 100 1.8-1.8 1.8=100 HA ALA 42 - HA3 GLY 39 far 0 100 0 - 6.3-7.7 HA ALA 43 - HA3 GLY 39 far 0 92 0 - 8.3-9.9 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: * HA3 GLY 39 + HA2 GLY 39 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 956 from c13no.peaks (4.06, 4.06, 46.72 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 39 + HA2 GLY 39 OK 100 100 - 100 Peak 959 from c13no.peaks (3.98, 3.98, 46.40 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QA GLY 121 + QA GLY 121 OK 100 100 - 100 QA GLY 106 + QA GLY 106 OK 43 43 - 100 Peak 962 from c13no.peaks (3.85, 3.85, 50.93 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HD2 PRO 40 + HD2 PRO 40 OK 100 100 - 100 HD3 PRO 98 + HD3 PRO 98 OK 93 93 - 100 HD2 PRO 126 + HD2 PRO 126 OK 50 50 - 100 Peak 963 from c13no.peaks (2.27, 2.27, 27.95 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 PRO 40 + HG2 PRO 40 OK 100 100 - 100 HG2 PRO 58 + HG2 PRO 58 OK 98 98 - 100 Peak 966 from c13no.peaks (2.11, 4.69, 65.94 ppm; 5.50 A): 1 out of 2 assignments used, quality = 1.00: * HG3 PRO 40 + HA PRO 40 OK 100 100 100 100 4.0-4.0 3.8=100 QB PRO 75 - HA PRO 340 far 0 78 0 - 7.9-9.6 Violated in 0 structures by 0.00 A. Peak 971 from c13no.peaks (3.70, 3.70, 50.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 40 + HD3 PRO 40 OK 100 100 - 100 Peak 974 from c13no.peaks (2.11, 2.11, 27.95 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 PRO 40 + HG3 PRO 40 OK 100 100 - 100 HG3 PRO 98 + HG3 PRO 98 OK 64 64 - 100 Peak 978 from c13no.peaks (4.09, 4.61, 66.09 ppm; 5.50 A): 3 out of 8 assignments used, quality = 1.00: * HD2 PRO 58 + HA PRO 58 OK 100 100 100 100 3.6-3.6 3.6=100 HA TYR 52 + HA PRO 58 OK 91 97 100 93 2.8-3.8 3.7/42=81, 2068/46=64 HA LEU 96 + HA PRO 58 OK 27 71 100 38 2.6-4.6 3.8/979=28, 919/1605=8, 3345/2.3=5 HD2 PRO 58 - HA PRO 358 poor 20 100 20 100 5.3-7.1 2.3/2159=46, 2.3/118=41, ~122=39, ~8255=36...(17) HA ALA 63 - HA PRO 58 far 0 97 0 - 7.9-11.0 HA LEU 96 - HA PRO 358 far 0 71 0 - 8.1-9.4 HA ALA 63 - HA PRO 358 far 0 97 0 - 9.1-12.3 HA TYR 52 - HA PRO 358 far 0 97 0 - 9.2-10.3 Violated in 0 structures by 0.00 A. Peak 979 from c13no.peaks (3.81, 4.61, 66.09 ppm; 4.35 A): 2 out of 9 assignments used, quality = 1.00: * HD3 PRO 58 + HA PRO 58 OK 100 100 100 100 4.1-4.1 3.6=100 HD2 PRO 97 + HA PRO 58 OK 55 100 65 85 3.3-5.8 40/42=65, 3423/46=40, 3428/5.8=12, 2141/2.3=9...(6) HD3 PRO 58 - HA PRO 358 far 0 100 0 - 5.8-6.6 HA GLU 54 - HA PRO 58 far 0 90 0 - 6.6-8.6 HA GLU 113 - HA PRO 358 far 0 89 0 - 6.9-8.4 HA3 GLY 94 - HA PRO 58 far 0 65 0 - 7.0-8.8 HD3 PRO 98 - HA PRO 58 far 0 83 0 - 8.5-10.7 HD2 PRO 97 - HA PRO 358 far 0 100 0 - 8.8-10.0 HA GLU 113 - HA PRO 58 far 0 89 0 - 9.4-12.2 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 17 assignments used, quality = 1.00: * HD3 PRO 58 + HG3 PRO 58 OK 100 100 100 100 2.3-2.7 2.3=100 HD3 PRO 98 + HG2 PRO 98 OK 50 50 100 100 3.0-3.0 2.3=100 QA GLY 128 - HG2 PRO 398 far 0 45 0 - 3.3-24.9 HD3 PRO 58 - HG3 PRO 358 far 0 100 0 - 4.6-7.0 HD2 PRO 97 - HG3 PRO 358 far 0 100 0 - 5.1-7.1 HD2 PRO 97 - HG3 PRO 58 far 0 100 0 - 5.7-8.6 HA GLU 113 - HG3 PRO 358 far 0 89 0 - 6.2-9.8 QA GLY 128 - HG2 PRO 98 far 0 45 0 - 6.9-23.3 HD2 PRO 97 - HG2 PRO 98 far 0 68 0 - 7.3-7.4 HA GLU 54 - HG3 PRO 58 far 0 90 0 - 7.4-9.4 HA GLU 54 - HG2 PRO 98 far 0 56 0 - 7.6-11.4 HA GLU 54 - HG3 PRO 358 far 0 90 0 - 7.8-12.0 HD2 PRO 126 - HG2 PRO 398 far 0 66 0 - 8.6-21.9 HA3 GLY 94 - HG3 PRO 358 far 0 65 0 - 8.6-11.4 HD3 PRO 112 - HG3 PRO 358 far 0 98 0 - 8.7-13.8 HA VAL 104 - HG3 PRO 358 far 0 87 0 - 9.0-12.5 HA GLU 113 - HG3 PRO 58 far 0 89 0 - 9.9-12.4 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 11 assignments used, quality = 1.00: * HD2 PRO 58 + HG3 PRO 58 OK 100 100 100 100 2.3-3.0 2.3=100 HD2 PRO 58 - HG3 PRO 358 far 0 100 0 - 3.8-7.0 HA LEU 96 - HG3 PRO 358 far 0 71 0 - 4.8-6.1 HA LEU 96 - HG3 PRO 58 far 0 71 0 - 5.7-7.9 HA TYR 52 - HG3 PRO 58 far 0 97 0 - 6.1-7.3 HA TYR 52 - HG3 PRO 358 far 0 97 0 - 7.2-8.2 HA ALA 63 - HG3 PRO 58 far 0 97 0 - 8.1-12.4 HA LEU 96 - HG2 PRO 98 far 0 41 0 - 8.5-8.7 HA GLU 114 - HG3 PRO 358 far 0 100 0 - 8.9-11.5 HA ALA 63 - HG3 PRO 358 far 0 97 0 - 9.6-13.4 HA TYR 52 - HG2 PRO 98 far 0 63 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 986 from c13no.peaks (4.61, 2.19, 27.95 ppm; 4.29 A): 1 out of 3 assignments used, quality = 1.00: * HA PRO 58 + HG3 PRO 58 OK 100 100 100 100 3.9-4.0 3.8=100 HA PRO 58 - HG3 PRO 358 far 15 100 15 - 4.1-5.1 HA GLU 125 - HG2 PRO 98 far 0 48 0 - 8.9-19.4 Violated in 0 structures by 0.00 A. Peak 989 from c13no.peaks (4.09, 4.09, 50.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 58 + HD2 PRO 58 OK 100 100 - 100 Peak 990 from c13no.peaks (3.81, 3.81, 50.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 58 + HD3 PRO 58 OK 100 100 - 100 Peak 993 from c13no.peaks (2.19, 2.19, 27.95 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 PRO 58 + HG3 PRO 58 OK 100 100 - 100 HG2 PRO 98 + HG2 PRO 98 OK 65 65 - 100 Peak 995 from c13no.peaks (2.26, 4.09, 50.28 ppm; 3.71 A): 1 out of 8 assignments used, quality = 1.00: * HG2 PRO 58 + HD2 PRO 58 OK 100 100 100 100 2.3-3.0 2.3=100 HB VAL 119 - HD2 PRO 358 far 10 98 10 - 2.0-5.4 HG2 PRO 58 - HD2 PRO 358 far 0 100 0 - 4.5-5.4 QG GLU 54 - HD2 PRO 58 far 0 100 0 - 6.3-7.7 HG2 PRO 97 - HD2 PRO 58 far 0 76 0 - 6.8-8.6 HB VAL 119 - HD2 PRO 58 far 0 98 0 - 7.3-9.1 HG2 PRO 97 - HD2 PRO 358 far 0 76 0 - 7.7-9.2 QG GLU 54 - HD2 PRO 358 far 0 100 0 - 9.2-11.6 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 3 assignments used, quality = 1.00: * HG3 PRO 58 + HD2 PRO 58 OK 100 100 100 100 2.3-3.0 2.3=100 HG3 PRO 58 - HD2 PRO 358 far 3 100 3 - 3.8-7.0 HG3 GLU 113 - HD2 PRO 358 far 0 60 0 - 8.7-11.5 Violated in 0 structures by 0.00 A. Peak 997 from c13no.peaks (2.26, 2.26, 27.95 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 PRO 58 + HG2 PRO 58 OK 100 100 - 100 HG2 PRO 40 + HG2 PRO 40 OK 98 98 - 100 Peak 999 from c13no.peaks (4.00, 4.35, 64.12 ppm; 4.54 A): 2 out of 4 assignments used, quality = 1.00: * HD2 PRO 75 + HA PRO 75 OK 100 100 100 100 3.6-4.1 3.6=100 HA GLN 71 + HA PRO 375 OK 31 81 58 66 4.1-5.3 3006/3007=53, 2699/3.5=10, 6.8/2676=9, 7.6/1000=8 HB3 SER 79 - HA PRO 75 far 2 100 3 - 4.4-7.3 HD2 PRO 75 - HA PRO 375 far 0 100 0 - 5.3-6.6 Violated in 0 structures by 0.00 A. Peak 1000 from c13no.peaks (3.18, 4.35, 64.12 ppm; 5.22 A): 2 out of 6 assignments used, quality = 1.00: * HD3 PRO 75 + HA PRO 75 OK 100 100 100 100 3.6-3.6 3.6=100 HD3 ARG 70 + HA PRO 375 OK 71 93 83 92 3.6-6.4 8315/3007=58, 2701/2.2=27, 2590/3.6=26, 3.0/2676=25...(9) QD ARG 74 - HA PRO 75 far 11 89 13 - 4.9-7.0 QD ARG 74 - HA PRO 375 far 7 89 8 - 4.9-7.4 HD3 PRO 75 - HA PRO 375 far 0 100 0 - 5.6-7.4 HD3 ARG 70 - HA PRO 75 far 0 93 0 - 7.4-10.3 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 2 assignments used, quality = 0.98: * HA PRO 75 + HD3 PRO 75 OK 98 100 98 100 3.6-3.6 3.6=100 HA PRO 75 - HD3 PRO 375 far 0 100 0 - 5.6-7.4 Violated in 0 structures by 0.00 A. Peak 1006 from c13no.peaks (4.35, 4.00, 51.25 ppm; 4.21 A increased from 3.74 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 75 + HD2 PRO 75 OK 100 100 100 100 3.6-4.1 3.6=100 HA PRO 75 - HD2 PRO 375 far 0 100 0 - 5.3-6.6 Violated in 0 structures by 0.00 A. Peak 1009 from c13no.peaks (2.09, 3.18, 51.25 ppm; 4.34 A): 1 out of 2 assignments used, quality = 1.00: * QB PRO 75 + HD3 PRO 75 OK 100 100 100 100 2.9-2.9 2.9=100 QB PRO 75 - HD3 PRO 375 far 0 100 0 - 5.0-6.9 Violated in 0 structures by 0.00 A. Peak 1010 from c13no.peaks (1.99, 3.18, 51.25 ppm; 3.80 A): 1 out of 8 assignments used, quality = 1.00: * QG PRO 75 + HD3 PRO 75 OK 100 100 100 100 2.2-2.2 2.2=100 QG PRO 75 - HD3 PRO 375 far 10 100 10 - 3.6-5.6 QB ARG 70 - HD3 PRO 375 far 2 99 3 - 3.8-5.2 QB GLU 76 - HD3 PRO 75 far 0 100 0 - 4.5-6.1 QB ARG 70 - HD3 PRO 75 far 0 99 0 - 5.4-7.3 QB GLU 76 - HD3 PRO 375 far 0 100 0 - 6.6-8.1 QB GLN 82 - HD3 PRO 75 far 0 96 0 - 8.3-10.2 HB2 GLU 81 - HD3 PRO 75 far 0 65 0 - 8.8-12.8 Violated in 0 structures by 0.00 A. Peak 1013 from c13no.peaks (1.99, 1.99, 27.63 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG PRO 75 + QG PRO 75 OK 100 100 - 100 HG LEU 93 + HG LEU 93 OK 93 93 - 100 Peak 1016 from c13no.peaks (3.60, 4.46, 62.99 ppm; 5.50 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 109 + HA PRO 109 OK 100 100 100 100 4.1-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 1017 from c13no.peaks (1.75, 4.46, 62.99 ppm; 4.63 A): 1 out of 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 - 4.8-6.1 HG LEU 89 - HA PRO 109 far 0 89 0 - 7.1-10.6 HG3 ARG 103 - HA PRO 109 far 0 100 0 - 9.3-14.0 Violated in 0 structures by 0.00 A. Peak 1018 from c13no.peaks (1.89, 4.46, 62.99 ppm; 3.65 A): 1 out of 3 assignments used, quality = 1.00: * HB3 PRO 109 + HA PRO 109 OK 100 100 100 100 2.7-2.7 2.3=100 HB3 PRO 112 - HA PRO 109 far 0 78 0 - 9.6-10.4 HG LEU 96 - HA PRO 109 far 0 96 0 - 9.9-12.0 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 11 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 - 4.4-4.9 HA LEU 62 - HA PRO 112 far 0 71 0 - 6.3-7.7 HD3 PRO 58 - HA PRO 412 far 0 98 0 - 6.7-8.9 HA3 GLY 94 - HA PRO 112 far 0 87 0 - 7.3-8.6 HA LEU 62 - HA PRO 412 far 0 71 0 - 7.7-10.0 HA2 GLY 110 - HA PRO 112 far 0 95 0 - 7.8-8.2 HA VAL 104 - HA PRO 112 far 0 98 0 - 8.4-10.5 HA ARG 48 - HA PRO 112 far 0 63 0 - 9.0-11.1 HA ARG 66 - HA PRO 412 far 0 99 0 - 9.7-13.1 HD2 PRO 97 - HA PRO 112 far 0 96 0 - 9.9-12.3 Violated in 0 structures by 0.00 A. Peak 1036 from c13no.peaks (4.13, 3.98, 66.42 ppm; 4.28 A): 1 out of 2 assignments used, quality = 1.00: * HD2 PRO 112 + HA PRO 112 OK 100 100 100 100 4.1-4.1 3.6=100 HA GLN 64 - HA PRO 412 far 0 95 0 - 7.1-9.7 Violated in 0 structures by 0.00 A. Peak 1037 from c13no.peaks (1.91, 3.98, 66.42 ppm; 3.75 A): 1 out of 7 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 - 4.3-6.2 HB3 PRO 109 - HA PRO 112 far 0 78 0 - 5.2-6.0 QB ALA 61 - HA PRO 112 far 0 92 0 - 5.6-7.9 HB3 GLU 113 - HA PRO 112 far 0 97 0 - 6.0-6.6 QB ALA 61 - HA PRO 412 far 0 92 0 - 6.1-9.1 HG LEU 118 - HA PRO 112 far 0 68 0 - 6.3-8.0 Violated in 0 structures by 0.00 A. Peak 1038 from c13no.peaks (1.82, 3.98, 66.42 ppm; 4.26 A increased from 4.01 A): 1 out of 3 assignments used, quality = 1.00: * HG3 PRO 112 + HA PRO 112 OK 100 100 100 100 3.9-4.0 3.8=100 HG2 GLN 91 - HA PRO 112 far 0 90 0 - 6.4-8.9 HB ILE 100 - HA PRO 112 far 0 99 0 - 9.6-12.1 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 13 assignments used, quality = 1.00: * HB2 PRO 112 + HB3 PRO 112 OK 100 100 100 100 1.8-1.8 1.8=100 QB GLN 59 - HB3 PRO 412 poor 12 96 33 40 2.4-5.3 152/144=10, 484/2.3=8, 8210/2265=7, 8303/2274=5...(11) HB2 GLU 60 - HB3 PRO 412 far 0 63 0 - 4.8-8.8 QB GLN 59 - HB3 PRO 112 far 0 96 0 - 4.9-10.7 HB3 PRO 58 - HB3 PRO 412 far 0 76 0 - 6.2-11.0 QB GLU 67 - HB3 PRO 412 far 0 73 0 - 6.5-10.1 QB GLU 85 - HB3 PRO 112 far 0 71 0 - 6.6-10.6 QB GLU 114 - HB3 PRO 112 far 0 90 0 - 6.9-8.0 HB3 PRO 58 - HB3 PRO 112 far 0 76 0 - 7.3-10.0 HG2 PRO 109 - HB3 PRO 112 far 0 99 0 - 7.6-9.2 HB2 PRO 112 - HB3 PRO 412 far 0 100 0 - 8.5-10.9 HB2 GLU 60 - HB3 PRO 112 far 0 63 0 - 9.2-13.4 HB2 LEU 118 - HB3 PRO 112 far 0 76 0 - 9.4-11.9 Violated in 0 structures by 0.00 A. Peak 1042 from c13no.peaks (3.98, 1.91, 32.80 ppm; 3.94 A): 2 out of 7 assignments used, quality = 1.00: * HA PRO 112 + HB3 PRO 112 OK 100 100 100 100 2.3-2.3 2.3=100 HA PHE 92 + HB3 PRO 112 OK 48 95 58 89 3.5-4.5 3.7/144=55, 3.0/1166=52, 3228/3751=30, ~385=14...(6) HA GLN 59 - HB3 PRO 412 poor 11 73 33 46 2.7-7.8 2195/2265=12, 2290/2274=12, 128/1.8=10, 2.5/1041=9...(8) HA GLN 59 - HB3 PRO 112 far 0 73 0 - 4.6-9.3 HA GLN 91 - HB3 PRO 112 far 0 97 0 - 6.4-7.4 HB3 SER 111 - HB3 PRO 112 far 0 93 0 - 6.6-6.9 HA PHE 92 - HB3 PRO 412 far 0 95 0 - 8.8-10.7 Violated in 0 structures by 0.00 A. Peak 1045 from c13no.peaks (2.54, 2.54, 28.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 PRO 112 + HG2 PRO 112 OK 100 100 - 100 Peak 1049 from c13no.peaks (3.98, 2.54, 28.60 ppm; 4.09 A): 1 out of 7 assignments used, quality = 1.00: * HA PRO 112 + HG2 PRO 112 OK 100 100 100 100 3.9-4.0 3.8=100 HA GLN 59 - HG2 PRO 412 far 0 73 0 - 4.4-8.7 HA PHE 92 - HG2 PRO 112 far 0 95 0 - 4.9-7.0 HB3 SER 111 - HG2 PRO 112 far 0 93 0 - 5.2-6.3 HA GLN 91 - HG2 PRO 112 far 0 97 0 - 6.4-9.7 HA GLN 59 - HG2 PRO 112 far 0 73 0 - 7.2-10.8 HA PHE 92 - HG2 PRO 412 far 0 95 0 - 9.1-10.8 Violated in 0 structures by 0.00 A. Peak 1050 from c13no.peaks (2.54, 1.82, 28.60 ppm; 3.43 A): 1 out of 3 assignments used, quality = 1.00: * HG2 PRO 112 + HG3 PRO 112 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 CYS 69 - HG3 PRO 112 far 0 63 0 - 8.8-12.4 HG2 PRO 112 - HG3 PRO 412 far 0 100 0 - 9.8-13.2 Violated in 0 structures by 0.00 A. Peak 1051 from c13no.peaks (1.82, 1.82, 28.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 PRO 112 + HG3 PRO 112 OK 100 100 - 100 Peak 1052 from c13no.peaks (3.98, 1.82, 28.60 ppm; 4.07 A increased from 3.83 A): 1 out of 7 assignments used, quality = 1.00: * HA PRO 112 + HG3 PRO 112 OK 100 100 100 100 3.9-4.0 3.8=100 HA GLN 59 - HG3 PRO 412 far 0 73 0 - 4.4-9.0 HA PHE 92 - HG3 PRO 112 far 0 95 0 - 4.7-7.0 HB3 SER 111 - HG3 PRO 112 far 0 93 0 - 5.3-6.4 HA GLN 91 - HG3 PRO 112 far 0 97 0 - 6.3-9.2 HA GLN 59 - HG3 PRO 112 far 0 73 0 - 6.8-10.7 HA PHE 92 - HG3 PRO 412 far 0 95 0 - 9.2-10.8 Violated in 0 structures by 0.00 A. Peak 1057 from c13no.peaks (3.73, 4.44, 63.95 ppm; 5.50 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 126 + HA PRO 126 OK 100 100 100 100 3.6-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 1058 from c13no.peaks (1.98, 4.44, 63.95 ppm; 3.60 A): 1 out of 6 assignments used, quality = 1.00: * HB3 PRO 126 + HA PRO 126 OK 100 100 100 100 2.3-2.3 2.3=100 HB2 ARG 103 - HA PRO 126 far 0 93 0 - 4.5-15.9 QB ARG 123 - HA PRO 126 far 0 99 0 - 6.6-10.8 QB ARG 123 - HA PRO 426 far 0 99 0 - 7.6-17.4 HB VAL 104 - HA PRO 126 far 0 90 0 - 9.1-18.7 HB2 GLU 53 - HA PRO 426 far 0 99 0 - 9.1-20.6 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 5 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 - 4.6-6.2 QB GLU 99 - HA PRO 126 far 0 78 0 - 5.1-15.7 QB GLU 99 - HA PRO 426 far 0 78 0 - 6.2-18.2 QB GLN 105 - HA PRO 126 far 0 65 0 - 9.8-20.2 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 8 assignments used, quality = 1.00: * HB2 PRO 126 + HB3 PRO 126 OK 100 100 100 100 1.8-1.8 1.8=100 QB GLN 107 - HB2 PRO 109 far 0 90 0 - 3.4-4.6 QG GLU 125 - HB3 PRO 126 far 0 99 0 - 4.6-6.8 QG GLU 99 - HB3 PRO 126 far 0 68 0 - 5.5-17.0 QG GLU 99 - HB3 PRO 426 far 0 68 0 - 8.3-18.7 QB GLN 107 - HB3 PRO 126 far 0 95 0 - 8.9-20.2 HG2 PRO 97 - HB3 PRO 126 far 0 63 0 - 9.6-20.4 HG2 PRO 97 - HB3 PRO 426 far 0 63 0 - 10.0-21.1 Violated in 0 structures by 0.00 A. Peak 1062 from c13no.peaks (1.98, 1.98, 32.16 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 PRO 126 + HB3 PRO 126 OK 100 100 - 100 HB2 PRO 109 + HB2 PRO 109 OK 95 95 - 100 Peak 1064 from c13no.peaks (2.07, 2.07, 27.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG PRO 126 + QG PRO 126 OK 100 100 - 100 Peak 1066 from c13no.peaks (3.82, 2.07, 27.63 ppm; 3.23 A): 1 out of 9 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 - 3.9-7.1 HA GLU 54 - QG PRO 426 far 0 98 0 - 5.7-15.8 HA VAL 104 - QG PRO 126 far 0 71 0 - 6.5-17.6 HD3 PRO 98 - QG PRO 426 far 0 95 0 - 8.6-21.5 QA GLY 128 - QG PRO 426 far 0 90 0 - 8.8-27.8 HA GLU 54 - QG PRO 126 far 0 98 0 - 9.3-21.1 HD2 PRO 126 - QG PRO 426 far 0 100 0 - 9.7-26.9 HD2 PRO 97 - QG PRO 426 far 0 100 0 - 9.8-18.9 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 10 assignments used, quality = 1.00: * HB2 PRO 38 + HB3 PRO 38 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 89 - HB2 PRO 112 far 0 87 0 - 4.9-7.8 HB2 GLN 64 - HB2 PRO 412 far 0 73 0 - 5.6-8.2 HG3 GLU 114 - HB2 PRO 112 far 0 86 0 - 5.8-7.2 HG2 PRO 58 - HB2 PRO 412 far 0 85 0 - 7.1-8.6 HG2 PRO 40 - HB3 PRO 38 far 0 100 0 - 7.5-8.1 HB VAL 119 - HB2 PRO 112 far 0 86 0 - 8.4-11.4 HG2 PRO 58 - HB2 PRO 112 far 0 85 0 - 9.1-10.7 HG3 GLU 85 - HB2 PRO 112 far 0 83 0 - 9.3-12.5 HG3 GLU 67 - HB2 PRO 412 far 0 78 0 - 9.7-12.3 Violated in 0 structures by 0.00 A. Peak 1074 from c13no.peaks (4.52, 2.08, 32.81 ppm; 3.45 A): 1 out of 4 assignments used, quality = 1.00: * HA PRO 38 + HB3 PRO 38 OK 100 100 100 100 2.7-2.7 2.3=100 HA ALA 95 - HB2 PRO 412 far 0 57 0 - 7.7-9.6 HA ALA 95 - HB2 PRO 112 far 0 57 0 - 7.8-8.9 HA LEU 87 - HB2 PRO 112 far 0 53 0 - 9.0-11.2 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 5 assignments used, quality = 1.00: * HD3 PRO 98 + HA PRO 98 OK 100 100 100 100 3.6-3.6 3.6=100 QA GLY 128 - HA PRO 398 far 0 100 0 - 6.7-26.6 HD2 PRO 97 - HA PRO 98 far 0 89 0 - 7.1-7.1 HA GLU 54 - HA PRO 98 far 0 100 0 - 9.3-13.0 QA GLY 128 - HA PRO 98 far 0 100 0 - 9.4-22.7 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 - 5.8-7.5 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 8 assignments used, quality = 1.00: * HB3 PRO 98 + HA PRO 98 OK 100 100 100 100 2.3-2.3 2.3=100 HB VAL 104 - HA PRO 98 far 0 76 0 - 7.0-9.9 HB2 ARG 103 - HA PRO 98 far 0 99 0 - 7.1-8.5 HB2 GLU 53 - HA PRO 98 far 0 92 0 - 7.3-11.6 QB GLU 54 - HA PRO 98 far 0 60 0 - 7.9-12.2 HG LEU 93 - HA PRO 98 far 0 99 0 - 9.0-12.7 QB ARG 123 - HA PRO 98 far 0 92 0 - 9.3-11.8 HB3 PRO 126 - HA PRO 98 far 0 99 0 - 9.7-23.4 Violated in 0 structures by 0.00 A. Peak 1087 from c13no.peaks (3.90, 3.90, 50.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 98 + HD2 PRO 98 OK 100 100 - 100 Peak 1089 from c13no.peaks (3.83, 3.83, 50.93 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HD3 PRO 98 + HD3 PRO 98 OK 100 100 - 100 HD2 PRO 40 + HD2 PRO 40 OK 93 93 - 100 HD2 PRO 126 + HD2 PRO 126 OK 86 86 - 100 Peak 1092 from c13no.peaks (2.19, 2.19, 28.20 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 PRO 98 + HG2 PRO 98 OK 100 100 - 100 HG3 PRO 58 + HG3 PRO 58 OK 65 65 - 100 Peak 1093 from c13no.peaks (2.10, 2.10, 28.20 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG3 PRO 98 + HG3 PRO 98 OK 100 100 - 100 HG3 PRO 97 + HG3 PRO 97 OK 98 98 - 100 HG2 PRO 109 + HG2 PRO 109 OK 98 98 - 100 HG3 PRO 40 + HG3 PRO 40 OK 64 64 - 100 Peak 1096 from c13no.peaks (2.19, 4.16, 66.36 ppm; 3.91 A): 1 out of 1 assignment used, quality = 1.00: * HG2 PRO 98 + HA PRO 98 OK 100 100 100 100 3.9-3.9 3.8=100 Violated in 0 structures by 0.00 A. Peak 1097 from c13no.peaks (5.02, 5.02, 55.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA SER 111 + HA SER 111 OK 100 100 - 100 Peak 1098 from c13no.peaks (4.31, 4.31, 64.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 SER 111 + HB2 SER 111 OK 100 100 - 100 Peak 1099 from c13no.peaks (3.99, 3.99, 64.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 SER 111 + HB3 SER 111 OK 100 100 - 100 Peak 1102 from c13no.peaks (4.00, 4.00, 65.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 SER 79 + HB3 SER 79 OK 100 100 - 100 Peak 1103 from c13no.peaks (4.45, 4.45, 65.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 SER 79 + HB2 SER 79 OK 100 100 - 100 Peak 1106 from c13no.peaks (3.24, 3.24, 50.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 97 + HD3 PRO 97 OK 100 100 - 100 Peak 1108 from c13no.peaks (3.82, 3.24, 50.60 ppm; 3.37 A): 1 out of 7 assignments used, quality = 1.00: * HD2 PRO 97 + HD3 PRO 97 OK 100 100 100 100 1.8-1.8 1.8=100 HA GLU 54 - HD3 PRO 97 far 0 95 0 - 5.5-8.9 HD3 PRO 98 - HD3 PRO 97 far 0 89 0 - 6.2-6.2 HD3 PRO 58 - HD3 PRO 397 far 0 100 0 - 6.2-7.3 HD3 PRO 58 - HD3 PRO 97 far 0 100 0 - 7.1-8.5 HA VAL 104 - HD3 PRO 97 far 0 81 0 - 8.7-10.1 QA GLY 128 - HD3 PRO 397 far 0 83 0 - 8.8-22.5 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 124 - HD2 PRO 397 far 0 92 0 - 6.2-15.2 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 5 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 2.4-2.5 2.5=100 HA GLU 54 - HA PRO 97 far 0 95 0 - 5.7-8.9 QA GLY 128 - HA PRO 397 far 0 83 0 - 6.0-23.1 HD3 PRO 58 - HA PRO 97 far 0 100 0 - 9.2-10.6 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 3 assignments used, quality = 1.00: * HD3 PRO 97 + HA PRO 97 OK 100 100 100 100 4.1-4.1 3.6=100 QD ARG 124 - HA PRO 397 far 0 92 0 - 7.2-16.9 QD ARG 124 - HA PRO 97 far 0 92 0 - 9.6-17.1 Violated in 0 structures by 0.00 A. Peak 1116 from c13no.peaks (2.58, 4.76, 61.93 ppm; 5.11 A): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 97 + HA PRO 97 OK 100 100 100 100 2.7-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 1117 from c13no.peaks (2.03, 4.76, 61.93 ppm; 5.50 A): 2 out of 8 assignments used, quality = 1.00: * HB3 PRO 97 + HA PRO 97 OK 100 100 100 100 2.3-2.3 2.3=100 HB2 GLN 101 + HA PRO 97 OK 69 78 100 88 3.7-4.2 1184/5.7=54, 3506/6.4=35, 3507/6.4=31, 3517/6.1=26 QB GLU 99 - HA PRO 97 poor 19 97 20 - 5.2-6.2 QB GLU 54 - HA PRO 97 far 2 89 3 - 5.2-8.7 HG3 GLN 101 - HA PRO 97 far 0 87 0 - 6.2-6.7 HB3 GLU 60 - HA PRO 97 far 0 57 0 - 8.4-12.0 HB2 GLU 125 - HA PRO 97 far 0 73 0 - 9.1-19.8 HB2 GLU 125 - HA PRO 397 far 0 73 0 - 9.9-20.0 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 6 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 4.6-4.7 4.6=100 HB3 PRO 58 - HA PRO 97 far 0 71 0 - 7.4-10.9 HB2 GLU 60 - HA PRO 97 far 0 68 0 - 8.5-11.4 QB GLN 105 - HA PRO 97 far 0 100 0 - 8.6-10.5 QB GLN 59 - HA PRO 397 far 0 97 0 - 9.0-11.6 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 7 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 lone 0 83 30 1 4.6-7.1 HB VAL 119 - HA PRO 97 far 0 93 0 - 7.6-10.4 HG2 PRO 58 - HA PRO 397 far 0 76 0 - 8.3-9.8 QG GLU 125 - HA PRO 97 far 0 83 0 - 9.1-18.4 QG GLU 125 - HA PRO 397 far 0 83 0 - 9.1-19.1 HG2 PRO 58 - HA PRO 97 far 0 76 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 1121 from c13no.peaks (2.58, 2.58, 31.19 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 97 + HB2 PRO 97 OK 100 100 - 100 Peak 1122 from c13no.peaks (2.03, 2.03, 31.19 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PRO 97 + HB3 PRO 97 OK 100 100 - 100 Peak 1127 from c13no.peaks (2.28, 2.28, 28.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 PRO 97 + HG2 PRO 97 OK 100 100 - 100 Peak 1128 from c13no.peaks (2.10, 2.10, 28.28 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG3 PRO 97 + HG3 PRO 97 OK 100 100 - 100 HG3 PRO 98 + HG3 PRO 98 OK 98 98 - 100 HG2 PRO 109 + HG2 PRO 109 OK 98 98 - 100 Peak 1133 from c13no.peaks (2.79, 2.79, 41.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 37 + HB2 ASP 37 OK 100 100 - 100 Peak 1134 from c13no.peaks (2.64, 2.64, 41.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 37 + HB3 ASP 37 OK 100 100 - 100 Peak 1138 from c13no.peaks (2.79, 4.93, 52.55 ppm; 3.63 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 37 + HA ASP 37 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1139 from c13no.peaks (2.64, 4.93, 52.55 ppm; 3.32 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 37 + HA ASP 37 OK 100 100 100 100 2.3-3.0 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 = 0.95: * HD3 ARG 44 + HA ARG 44 OK 95 100 98 97 3.3-4.5 5.2=65, 1834/3.0=50, ~705=36, ~709=32...(10) HB2 CYS 69 - HA ARG 44 far 5 99 5 - 4.6-7.4 HB3 PHE 50 - HA ARG 44 far 0 99 0 - 7.6-9.0 Violated in 0 structures by 0.00 A. Peak 1150 from c13no.peaks (3.18, 2.73, 60.63 ppm; 5.33 A): 1 out of 1 assignment used, quality = 1.00: * HD2 ARG 44 + HA ARG 44 OK 100 100 100 100 3.6-4.6 5.2=100 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 4 assignments used, quality = 1.00: * HB3 ARG 44 + HA ARG 44 OK 100 100 100 100 2.3-3.0 3.0=100 QD1 LEU 73 - HA ARG 44 far 0 93 0 - 8.4-10.5 QD2 LEU 62 - HA ARG 44 far 0 98 0 - 9.7-11.1 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 2.2-3.0 3.0=100 HB3 LEU 68 - HA ARG 44 far 2 95 3 - 4.6-5.8 Violated in 0 structures by 0.00 A. Peak 1153 from c13no.peaks (-0.75, 2.73, 60.63 ppm; 4.73 A): 1 out of 1 assignment used, quality = 1.00: * HG3 ARG 44 + HA ARG 44 OK 100 100 100 100 2.0-3.5 4.0=100 Violated in 0 structures by 0.00 A. Peak 1154 from c13no.peaks (0.60, 2.73, 60.63 ppm; 4.73 A): 1 out of 3 assignments used, quality = 1.00: * HG2 ARG 44 + HA ARG 44 OK 100 100 100 100 2.2-3.4 4.0=100 QD2 LEU 65 - HA ARG 44 far 0 99 0 - 6.3-8.3 Violated in 0 structures by 0.00 A. Peak 1160 from c13no.peaks (0.60, 0.60, 26.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 ARG 44 + HG2 ARG 44 OK 100 100 - 100 Peak 1161 from c13no.peaks (-0.75, -0.75, 26.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 ARG 44 + HG3 ARG 44 OK 100 100 - 100 Peak 1166 from c13no.peaks (1.65, 1.65, 28.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG ARG 46 + QG ARG 46 OK 100 100 - 100 Peak 1167 from c13no.peaks (3.98, 1.65, 28.60 ppm; 3.58 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 46 + QG ARG 46 OK 100 100 100 100 2.2-3.3 3.3=100 HA GLN 91 - QG ARG 46 far 0 97 0 - 9.3-11.8 Violated in 0 structures by 0.00 A. Peak 1169 from c13no.peaks (3.25, 3.25, 43.81 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD ARG 46 + QD ARG 46 OK 100 100 - 100 QD ARG 103 + QD ARG 103 OK 93 93 - 100 Peak 1170 from c13no.peaks (3.98, 3.25, 43.81 ppm; 3.81 A increased from 3.39 A): 1 out of 7 assignments used, quality = 0.95: * HA ARG 46 + QD ARG 46 OK 95 100 98 97 2.2-3.7 53=72, 2.9/661=57, ~664=37, ~1961=31...(6) QA GLY 127 - QD ARG 103 far 11 90 13 - 2.1-14.0 QA GLY 121 - QD ARG 103 far 2 97 3 - 3.5-8.6 QA GLY 106 - QD ARG 103 far 1 55 3 - 3.9-6.6 HA ILE 100 - QD ARG 103 far 1 53 3 - 3.7-5.8 HA GLN 105 - QD ARG 103 far 0 95 0 - 6.3-9.0 HA GLN 91 - QD ARG 46 far 0 97 0 - 9.8-11.7 Violated in 0 structures by 0.00 A. Peak 1172 from c13no.peaks (3.83, 3.83, 55.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 48 + HA ARG 48 OK 100 100 - 100 Peak 1173 from c13no.peaks (2.84, 3.83, 55.78 ppm; 4.25 A increased from 3.78 A): 1 out of 1 assignment used, quality = 0.97: * QD ARG 48 + HA ARG 48 OK 97 100 98 100 3.3-4.3 4.3=95, 744/3.0=53, 2.5/1350=47, ~747=40...(8) Violated in 1 structures by 0.01 A. Peak 1174 from c13no.peaks (1.78, 3.83, 55.78 ppm; 4.09 A): 1 out of 5 assignments used, quality = 1.00: * QB ARG 48 + HA ARG 48 OK 100 100 100 100 2.2-2.5 2.5=100 HG LEU 86 - HA ARG 48 far 0 76 0 - 7.5-12.4 HB2 LEU 86 - HA ARG 48 far 0 87 0 - 7.9-11.4 HB2 LEU 45 - HA ARG 48 far 0 65 0 - 8.3-8.9 HG LEU 87 - HA ARG 48 far 0 68 0 - 9.7-11.9 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 7 assignments used, quality = 1.00: * QG ARG 48 + HA ARG 48 OK 100 100 100 100 2.1-2.5 3.4=100 QG ARG 46 - HA ARG 48 far 0 60 0 - 6.7-8.2 QB ALA 95 - HA ARG 48 far 0 99 0 - 6.9-7.6 QB ALA 43 - HA ARG 48 far 0 98 0 - 7.6-8.2 QG ARG 66 - HA ARG 48 far 0 65 0 - 8.3-11.2 HG LEU 45 - HA ARG 48 far 0 100 0 - 8.3-10.0 QG ARG 66 - HA ARG 348 far 0 65 0 - 9.4-10.9 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 3 assignments used, quality = 1.00: * HA ARG 48 + QG ARG 48 OK 100 100 100 100 2.1-2.5 3.4=100 HD3 PRO 112 - QG ARG 48 far 0 63 0 - 6.1-9.3 HA2 GLY 110 - QG ARG 48 far 0 92 0 - 7.9-12.3 Violated in 0 structures by 0.00 A. Peak 1181 from c13no.peaks (1.78, 1.78, 29.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ARG 48 + QB ARG 48 OK 100 100 - 100 Peak 1182 from c13no.peaks (3.83, 1.78, 29.90 ppm; 4.22 A): 1 out of 3 assignments used, quality = 1.00: * HA ARG 48 + QB ARG 48 OK 100 100 100 100 2.2-2.5 2.5=100 HD3 PRO 112 - QB ARG 48 far 0 63 0 - 7.8-10.9 HA2 GLY 110 - QB ARG 48 far 0 92 0 - 7.9-13.6 Violated in 0 structures by 0.00 A. Peak 1185 from c13no.peaks (3.83, 2.84, 42.84 ppm; 4.38 A increased from 3.89 A): 1 out of 3 assignments used, quality = 0.98: * HA ARG 48 + QD ARG 48 OK 98 100 98 100 3.3-4.3 4.3=100 HD3 PRO 112 - QD ARG 48 far 0 63 0 - 6.6-10.3 HA2 GLY 110 - QD ARG 48 far 0 92 0 - 6.8-11.7 Violated in 1 structures by 0.01 A. Peak 1188 from c13no.peaks (3.16, 3.62, 60.59 ppm; 4.77 A increased from 3.81 A): 3 out of 5 assignments used, quality = 0.99: * HD3 ARG 70 + HA ARG 70 OK 95 100 95 100 2.0-4.9 5.2=79, 3.0/213=68, 1.8/214=68, ~989=42...(13) HD3 PRO 75 + HA ARG 370 OK 82 93 90 98 3.7-5.0 2688=85, 2678/4.0=57, 2703/319=43, 2704/314=27...(7) HD3 ARG 70 + HA ARG 370 OK 24 100 45 54 3.8-5.9 2605/314=22, 1.8/2578=20, 2565=19, 3.0/2589=5 HD3 PRO 75 - HA ARG 70 far 2 93 3 - 4.7-6.5 HD2 ARG 44 - HA ARG 70 far 0 85 0 - 8.2-9.8 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; 4.21 A increased from 3.74 A): 1 out of 2 assignments used, quality = 0.78: * HA ARG 70 + HG2 ARG 70 OK 78 78 100 100 2.6-4.1 3.9=100 HA ARG 70 - HG2 ARG 370 poor 16 78 20 - 3.3-7.1 Violated in 0 structures by 0.00 A. Peak 1195 from c13no.peaks (1.75, 3.62, 60.59 ppm; 3.93 A increased from 3.70 A): 1 out of 10 assignments used, quality = 0.80: * HG2 ARG 70 + HA ARG 70 OK 80 100 80 100 2.6-4.1 3.9=100 HG2 ARG 70 - HA ARG 370 far 15 100 15 - 3.3-7.1 QB LEU 84 - HA ARG 370 far 7 97 8 - 3.2-5.3 QB LEU 84 - HA ARG 70 far 0 97 0 - 5.4-8.0 QE MET 83 - HA ARG 70 far 0 60 0 - 5.5-7.0 QE MET 83 - HA ARG 370 far 0 60 0 - 5.7-7.7 QD LYS 80 - HA ARG 370 far 0 100 0 - 8.0-10.2 HB2 LEU 86 - HA ARG 70 far 0 83 0 - 8.2-9.8 Violated in 7 structures by 0.04 A. Peak 1196 from c13no.peaks (3.23, 3.23, 43.16 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 ARG 70 + HD2 ARG 70 OK 100 100 - 100 Peak 1197 from c13no.peaks (3.16, 3.16, 43.16 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 70 + HD3 ARG 70 OK 100 100 - 100 Peak 1200 from c13no.peaks (1.53, 1.53, 32.61 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 78 + HB3 ARG 78 OK 100 100 - 100 Peak 1201 from c13no.peaks (1.53, 4.63, 56.61 ppm; 3.73 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ARG 78 + HA ARG 78 OK 100 100 100 100 2.9-3.0 3.0=100 HG3 ARG 70 - HA ARG 378 far 0 100 0 - 9.0-12.3 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 2.1-2.9 3.8=100 HB3 LYS 80 - HA ARG 78 far 0 85 0 - 7.9-9.0 Violated in 0 structures by 0.00 A. Peak 1210 from c13no.peaks (3.06, 3.06, 43.48 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HD2 ARG 78 + HD2 ARG 78 OK 100 100 - 100 HD3 ARG 66 + HD3 ARG 66 OK 43 43 - 100 HD2 ARG 66 + HD2 ARG 66 OK 39 39 - 100 Peak 1211 from c13no.peaks (2.77, 2.77, 43.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 78 + HD3 ARG 78 OK 100 100 - 100 Peak 1219 from c13no.peaks (4.33, 4.33, 57.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 123 + HA ARG 123 OK 100 100 - 100 Peak 1220 from c13no.peaks (3.32, 4.33, 57.00 ppm; 4.64 A): 1 out of 2 assignments used, quality = 1.00: * QD ARG 123 + HA ARG 123 OK 100 100 100 100 2.3-4.2 4.4=100 QD ARG 123 - HA ARG 423 far 0 100 0 - 6.0-9.1 Violated in 0 structures by 0.00 A. Peak 1221 from c13no.peaks (1.97, 1.97, 30.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ARG 123 + QB ARG 123 OK 100 100 - 100 Peak 1222 from c13no.peaks (4.33, 1.97, 30.87 ppm; 3.08 A): 1 out of 3 assignments used, quality = 1.00: * HA ARG 123 + QB ARG 123 OK 100 100 100 100 2.1-2.5 2.5=100 HA LEU 122 - QB ARG 123 far 0 90 0 - 5.0-5.3 HA ARG 123 - QB ARG 423 far 0 100 0 - 6.4-10.8 Violated in 0 structures by 0.00 A. Peak 1223 from c13no.peaks (1.82, 1.82, 27.63 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 ARG 123 + HG2 ARG 123 OK 100 100 - 100 HG2 ARG 103 + HG2 ARG 103 OK 91 91 - 100 HG LEU 86 + HG LEU 86 OK 77 77 - 100 Peak 1224 from c13no.peaks (1.75, 1.75, 27.63 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 ARG 123 + HG3 ARG 123 OK 100 100 - 100 HG3 ARG 103 + HG3 ARG 103 OK 95 95 - 100 Peak 1226 from c13no.peaks (3.32, 1.75, 27.63 ppm; 3.19 A): 1 out of 3 assignments used, quality = 1.00: * QD ARG 123 + HG3 ARG 123 OK 100 100 100 100 2.1-2.5 2.5=100 QD ARG 123 - HG3 ARG 423 far 0 100 0 - 4.1-7.7 QD ARG 123 - HG3 ARG 103 far 0 98 0 - 7.6-10.6 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 4 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 423 far 0 100 0 - 4.7-8.1 QD ARG 123 - HG2 ARG 103 far 0 97 0 - 6.9-11.0 HB2 TRP 72 - HG LEU 86 far 0 90 0 - 7.3-9.6 Violated in 0 structures by 0.00 A. Peak 1230 from c13no.peaks (1.97, 4.33, 57.00 ppm; 3.02 A): 1 out of 7 assignments used, quality = 1.00: * QB ARG 123 + HA ARG 123 OK 100 100 100 100 2.1-2.5 2.5=100 HB3 PRO 126 - HA ARG 123 far 0 99 0 - 4.7-12.6 HB2 ARG 103 - HA ARG 123 far 0 78 0 - 5.5-8.6 QB ARG 123 - HA ARG 423 far 0 100 0 - 6.4-10.8 HB VAL 104 - HA ARG 123 far 0 99 0 - 8.3-12.3 HB3 PRO 126 - HA ARG 423 far 0 99 0 - 8.8-22.0 HB3 GLN 101 - HA ARG 123 far 0 76 0 - 9.3-12.3 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 7 assignments used, quality = 1.00: * HG2 ARG 123 + HA ARG 123 OK 100 100 100 100 2.2-3.7 3.7=100 HB ILE 100 - HA ARG 123 far 2 99 3 - 3.9-7.3 HB2 LEU 122 - HA ARG 123 far 0 68 0 - 3.9-5.6 HB3 ARG 124 - HA ARG 123 far 0 76 0 - 4.2-6.4 HG2 ARG 103 - HA ARG 123 far 0 97 0 - 5.8-9.6 HG2 ARG 123 - HA ARG 423 far 0 100 0 - 7.3-12.1 HB3 ARG 124 - HA ARG 423 far 0 76 0 - 9.3-14.4 Violated in 0 structures by 0.00 A. Peak 1232 from c13no.peaks (1.75, 4.33, 57.00 ppm; 3.73 A increased from 3.31 A): 1 out of 3 assignments used, quality = 0.82: * HG3 ARG 123 + HA ARG 123 OK 82 100 83 99 2.1-4.0 3.7=99 HG3 ARG 103 - HA ARG 123 far 0 98 0 - 4.9-9.4 HG3 ARG 123 - HA ARG 423 far 0 100 0 - 5.7-11.4 Violated in 2 structures by 0.02 A. Peak 1233 from c13no.peaks (3.32, 3.32, 44.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD ARG 123 + QD ARG 123 OK 100 100 - 100 Peak 1235 from c13no.peaks (4.33, 3.32, 44.13 ppm; 4.17 A increased from 3.93 A): 1 out of 4 assignments used, quality = 0.97: * HA ARG 123 + QD ARG 123 OK 97 100 98 100 2.3-4.2 4.4=87, 1232/2.5=76, 3.0/612=54, ~4044=35...(12) HA ARG 123 - QD ARG 423 far 0 100 0 - 6.0-9.1 HA LEU 122 - QD ARG 123 far 0 90 0 - 6.8-7.4 HA LEU 122 - QD ARG 423 far 0 90 0 - 9.8-12.6 Violated in 4 structures by 0.01 A. Peak 1238 from c13no.peaks (1.80, 4.37, 56.29 ppm; 3.29 A): 1 out of 5 assignments used, quality = 1.00: * HB3 ARG 124 + HA ARG 124 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 ARG 123 - HA ARG 124 far 4 76 5 - 3.2-7.0 HG2 ARG 123 - HA ARG 424 far 0 76 0 - 8.0-13.6 HB ILE 100 - HA ARG 124 far 0 90 0 - 8.2-10.9 HB3 ARG 124 - HA ARG 424 far 0 100 0 - 9.9-15.6 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 2 assignments used, quality = 1.00: * HA ARG 124 + HB3 ARG 124 OK 100 100 100 100 2.3-3.0 3.0=100 HA ARG 124 - HB3 ARG 424 far 0 100 0 - 9.9-15.6 Violated in 0 structures by 0.00 A. Peak 1243 from c13no.peaks (1.68, 1.68, 27.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG ARG 124 + QG ARG 124 OK 100 100 - 100 Peak 1244 from c13no.peaks (4.37, 1.68, 27.31 ppm; 3.90 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 124 + QG ARG 124 OK 100 100 100 100 2.0-3.3 3.4=100 HA ARG 124 - QG ARG 424 far 0 100 0 - 9.1-15.0 Violated in 0 structures by 0.00 A. Peak 1246 from c13no.peaks (3.22, 3.22, 43.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD ARG 124 + QD ARG 124 OK 100 100 - 100 Peak 1247 from c13no.peaks (4.37, 3.22, 43.48 ppm; 4.32 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 124 + QD ARG 124 OK 100 100 100 100 2.9-4.3 574=94, 573/2.1=92, 3.0/4051=88, ~1338=24 HA ARG 124 - QD ARG 424 far 0 100 0 - 7.3-15.9 Violated in 3 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): 3 out of 4 assignments used, quality = 1.00: * QD ARG 74 + HA ARG 74 OK 100 100 100 100 3.7-4.3 4.2=100 HD3 PRO 75 + HA ARG 74 OK 89 89 100 100 2.0-2.6 3.8=100 HD3 PRO 75 + HA ARG 374 OK 87 89 100 98 1.5-3.2 ~313=53, ~995=43, 2677/3.0=39, 994/3.0=36...(12) QD ARG 74 - HA ARG 374 far 8 100 8 - 4.2-6.6 Violated in 0 structures by 0.00 A. Peak 1265 from c13no.peaks (1.59, 4.13, 55.78 ppm; 3.15 A): 1 out of 8 assignments used, quality = 0.92: * QG ARG 74 + HA ARG 74 OK 92 100 100 92 2.6-3.1 3.4=80, 2.1/2653=40, ~1270=22, ~996=9 QG ARG 74 - HA ARG 374 far 10 100 10 - 3.1-4.9 QG ARG 66 - HA ARG 374 far 0 100 0 - 8.8-13.0 QG ARG 66 - HA ARG 74 far 0 100 0 - 9.4-13.3 QB ALA 43 - HA ARG 74 far 0 76 0 - 9.6-10.5 QB ALA 43 - HA ARG 374 far 0 76 0 - 9.9-11.6 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 11 assignments used, quality = 0.95: * HB3 ARG 74 + QD ARG 74 OK 95 100 95 100 2.2-3.4 3.2=100 QE MET 83 - QD ARG 74 poor 13 73 55 31 2.1-5.1 1641=14, 1643/7.0=8, 996/5.1=7, 2648/6.6=6 HG2 ARG 78 - QD ARG 74 far 6 60 10 - 3.3-7.6 HB3 ARG 74 - QD ARG 374 far 0 100 0 - 4.1-7.3 QE MET 83 - QD ARG 374 far 0 73 0 - 5.2-8.1 HG LEU 84 - QD ARG 374 far 0 81 0 - 6.3-10.7 HG2 ARG 78 - QD ARG 374 far 0 60 0 - 7.4-12.6 HG LEU 87 - QD ARG 74 far 0 97 0 - 7.5-10.5 HG LEU 84 - QD ARG 74 far 0 81 0 - 7.7-11.1 HG LEU 86 - QD ARG 74 far 0 99 0 - 7.9-11.3 HG LEU 87 - QD ARG 374 far 0 97 0 - 9.7-12.0 Violated in 3 structures by 0.01 A. Peak 1270 from c13no.peaks (1.92, 3.19, 44.13 ppm; 3.12 A): 1 out of 2 assignments used, quality = 0.96: * HB2 ARG 74 + QD ARG 74 OK 96 100 100 96 1.9-2.5 3.2=91, 3.0/2653=33, ~1265=22, 3.9/994=11 HB2 ARG 74 - QD ARG 374 far 0 100 0 - 4.8-8.1 Violated in 0 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 = 1.00: * HD3 ARG 108 + HA ARG 108 OK 100 100 100 100 2.1-4.1 3636=91, 1.8/3635=83, 3641/3.0=67, ~3644=44 HD3 ARG 108 - HA GLN 107 far 5 61 8 - 3.5-8.1 Violated in 1 structures by 0.00 A. Peak 1274 from c13no.peaks (3.27, 4.32, 55.46 ppm; 4.53 A): 2 out of 6 assignments used, quality = 1.00: * HD2 ARG 108 + HA ARG 108 OK 100 100 100 100 2.4-3.8 3635=100, 1.8/1273=88, 3644/3.0=80, ~3641=53 HB2 PHE 50 + HA ALA 61 OK 62 67 100 92 1.8-4.2 4.4/71=58, ~277=53, ~1666=48, ~869=18 HD2 ARG 108 - HA GLN 107 far 6 61 10 - 3.0-7.3 QD ARG 103 - HA GLN 107 far 0 33 0 - 5.7-9.0 QD ARG 103 - HA ARG 108 far 0 65 0 - 7.7-11.4 HB2 PHE 47 - HA ALA 61 far 0 75 0 - 8.8-10.9 Violated in 0 structures by 0.00 A. Peak 1275 from c13no.peaks (1.71, 4.32, 55.46 ppm; 3.90 A): 1 out of 5 assignments used, quality = 1.00: * HB3 ARG 108 + HA ARG 108 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 ARG 108 - HA GLN 107 far 0 61 0 - 4.2-5.8 QB GLN 91 - HA ALA 61 far 0 46 0 - 5.7-8.7 HG LEU 89 - HA ARG 108 far 0 78 0 - 8.7-14.0 HG LEU 89 - HA ALA 361 far 0 51 0 - 9.8-15.0 Violated in 0 structures by 0.00 A. Peak 1276 from c13no.peaks (1.76, 4.32, 55.46 ppm; 3.71 A): 1 out of 10 assignments used, quality = 1.00: * HB2 ARG 108 + HA ARG 108 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 ARG 108 - HA GLN 107 far 0 61 0 - 4.0-4.8 HG3 PRO 109 - HA ARG 108 far 0 92 0 - 4.2-5.0 HB2 LEU 62 - HA ALA 61 far 0 69 0 - 5.2-6.0 HG3 PRO 109 - HA GLN 107 far 0 51 0 - 5.9-8.1 HG3 ARG 103 - HA GLN 107 far 0 44 0 - 7.0-11.4 HB2 LEU 62 - HA ALA 361 far 0 69 0 - 7.2-9.7 HB3 GLU 53 - HA ALA 61 far 0 42 0 - 7.6-10.0 QB ARG 48 - HA ALA 61 far 0 57 0 - 7.8-9.9 HG3 ARG 103 - HA ARG 108 far 0 83 0 - 8.7-12.7 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 9 assignments used, quality = 1.00: * QG ARG 108 + HA ARG 108 OK 100 100 100 100 2.1-2.9 3.4=100 QG ARG 108 - HA GLN 107 far 0 61 0 - 3.7-6.0 QB ALA 63 - HA ALA 61 far 0 53 0 - 4.2-5.5 QB ALA 117 - HA ALA 361 far 0 73 0 - 7.5-8.5 QB ALA 63 - HA ALA 361 far 0 53 0 - 7.6-9.9 HB2 LEU 96 - HA ALA 61 far 0 62 0 - 8.0-9.5 HB3 LEU 68 - HA ALA 61 far 0 66 0 - 8.0-10.3 QB ALA 117 - HA GLN 107 far 0 59 0 - 8.5-9.9 QB ALA 117 - HA ARG 108 far 0 99 0 - 9.3-11.0 Violated in 0 structures by 0.00 A. Peak 1285 from c13no.peaks (1.76, 1.53, 26.01 ppm; 3.27 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ARG 108 + QG ARG 108 OK 100 100 100 100 2.1-2.5 2.5=100 HG3 PRO 109 - QG ARG 108 far 0 92 0 - 5.1-6.7 HG3 ARG 103 - QG ARG 108 far 0 83 0 - 8.4-13.7 Violated in 0 structures by 0.00 A. Peak 1286 from c13no.peaks (1.71, 1.53, 26.01 ppm; 3.24 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ARG 108 + QG ARG 108 OK 100 100 100 100 2.1-2.5 2.5=100 HG LEU 89 - QG ARG 108 far 0 78 0 - 8.3-14.5 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 9 assignments used, quality = 0.95: * HA ARG 66 + HD3 ARG 66 OK 95 100 95 100 3.9-5.2 1292=91, 184/1.8=90, 3.0/2439=71, 3.6/2434=58...(13) HA ARG 66 - HD3 ARG 366 far 8 100 8 - 4.6-8.6 HD3 PRO 112 - HD3 ARG 366 lone 2 99 30 6 2.9-7.6 8202/2808=5 HA LEU 62 - HD3 ARG 366 far 0 85 0 - 6.0-10.6 HA LEU 62 - HD3 ARG 66 far 0 85 0 - 6.4-9.0 HA GLU 113 - HD3 ARG 366 far 0 100 0 - 7.0-11.0 HA LYS 80 - HD2 ARG 78 far 0 66 0 - 7.2-9.1 HA LYS 80 - HD3 ARG 366 far 0 97 0 - 7.9-11.6 HA2 GLY 110 - HD3 ARG 366 far 0 85 0 - 9.6-13.5 Violated in 1 structures by 0.00 A. Peak 1290 from c13no.peaks (3.80, 3.09, 43.48 ppm; 5.27 A): 1 out of 10 assignments used, quality = 1.00: * HA ARG 66 + HD2 ARG 66 OK 100 100 100 100 3.7-4.7 184=100, 1289/1.8=82, 3.0/2441=74, 3.6/949=63...(14) HD3 PRO 112 - HD2 ARG 366 far 17 99 18 - 3.6-8.6 HA ARG 66 - HD2 ARG 366 far 5 100 5 - 4.7-8.3 HA LEU 62 - HD2 ARG 366 far 2 85 3 - 5.4-11.3 HA LEU 62 - HD2 ARG 66 far 0 85 0 - 5.9-9.4 HA GLU 113 - HD2 ARG 366 far 0 100 0 - 6.5-11.5 HA LYS 80 - HD2 ARG 78 far 0 63 0 - 7.2-9.1 HA LYS 80 - HD2 ARG 366 far 0 97 0 - 8.1-11.8 HD3 PRO 112 - HD2 ARG 66 far 0 99 0 - 9.6-14.1 HA2 GLY 110 - HD2 ARG 366 far 0 85 0 - 9.9-14.1 Violated in 0 structures by 0.00 A. Peak 1292 from c13no.peaks (3.04, 3.80, 60.81 ppm; 5.35 A increased from 5.03 A): 1 out of 8 assignments used, quality = 1.00: * HD3 ARG 66 + HA ARG 66 OK 100 100 100 100 3.9-5.2 5.3=100 HD3 ARG 66 - HA ARG 366 far 8 100 8 - 4.6-8.6 HB3 PHE 92 - HA GLU 113 far 0 50 0 - 5.7-7.6 HB3 PHE 47 - HA ARG 66 far 0 100 0 - 6.6-9.0 HD3 ARG 66 - HA GLU 413 far 0 58 0 - 7.0-11.0 HB3 PHE 92 - HA ARG 66 far 0 95 0 - 7.9-9.7 HB3 PHE 92 - HA ARG 366 far 0 95 0 - 8.4-11.0 HB3 PHE 92 - HA GLU 413 far 0 50 0 - 9.0-12.9 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 3.6-4.0 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; 3.82 A increased from 3.59 A): 2 out of 5 assignments used, quality = 0.95: * HG3 GLN 59 + HA GLN 59 OK 93 100 93 100 2.1-4.2 3.7=100 HG3 GLN 59 + HA GLN 359 OK 38 100 53 73 2.1-5.8 2203=27, 880/877=25, 2.5/130=12, 1.8/129=10...(11) HG2 GLU 113 - HA GLN 359 far 0 90 0 - 5.2-9.4 HG2 GLU 113 - HA GLN 59 far 0 90 0 - 8.0-12.2 QB GLU 90 - HA ARG 46 far 0 39 0 - 9.0-12.8 Violated in 2 structures by 0.03 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 12 assignments used, quality = 1.00: * HB3 GLU 60 + HA GLU 60 OK 100 100 100 100 2.2-3.0 3.0=100 QB ARG 70 + HA GLU 67 OK 24 57 80 53 2.0-3.5 989/196=19, 2.5/2596=16, 4.0/2481=15, 1472=9...(6) HB2 GLU 113 - HA GLU 360 far 0 96 0 - 3.4-5.9 HB2 GLU 81 - HA GLU 367 far 0 87 0 - 4.9-8.5 QG PRO 75 - HA GLU 367 far 0 74 0 - 6.0-8.6 QB ARG 70 - HA GLU 367 far 0 57 0 - 7.4-9.4 QB GLN 82 - HA GLU 367 far 0 89 0 - 7.8-9.5 HB2 GLU 113 - HA GLU 367 far 0 84 0 - 8.5-12.3 HB2 PRO 109 - HA GLU 360 far 0 93 0 - 8.6-10.3 HG LEU 93 - HA GLU 360 far 0 99 0 - 9.5-13.5 QB GLU 76 - HA GLU 367 far 0 81 0 - 9.8-12.7 QG PRO 75 - HA GLU 67 far 0 74 0 - 9.9-11.6 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 5 assignments used, quality = 0.98: * HG3 GLU 60 + HA GLU 60 OK 93 100 93 100 2.3-4.3 3.7=100 HG2 GLU 67 + HA GLU 67 OK 70 70 100 100 3.6-3.8 4.1=89, 1.8/1364=70, 950/3.0=48, ~951=35...(11) HB2 LEU 87 - HA GLU 367 far 5 54 10 - 3.7-5.4 HB2 LEU 87 - HA GLU 67 far 0 54 0 - 7.1-9.7 HG2 GLU 67 - HA GLU 60 far 0 83 0 - 8.8-11.3 Violated in 0 structures by 0.00 A. Peak 1328 from c13no.peaks (2.41, 2.41, 36.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 60 + HG2 GLU 60 OK 100 100 - 100 Peak 1329 from c13no.peaks (2.35, 2.35, 36.69 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 60 + HG3 GLU 60 OK 100 100 - 100 QG GLU 99 + QG GLU 99 OK 77 77 - 100 Peak 1332 from c13no.peaks (2.73, 2.73, 34.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 64 + HG2 GLN 64 OK 100 100 - 100 Peak 1333 from c13no.peaks (2.48, 2.48, 34.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLN 64 + HG3 GLN 64 OK 100 100 - 100 Peak 1336 from c13no.peaks (4.12, 2.48, 34.43 ppm; 4.02 A increased from 3.39 A): 1 out of 5 assignments used, quality = 1.00: * HA GLN 64 + HG3 GLN 64 OK 100 100 100 100 2.5-4.0 3.7=100 HA PHE 50 - HG3 GLN 64 lone 0 81 25 0 3.6-6.8 HD2 PRO 112 - HG3 GLN 364 far 0 95 0 - 5.0-8.9 HA ALA 63 - HG3 GLN 64 far 0 85 0 - 5.5-6.8 HA TYR 52 - HG3 GLN 64 far 0 85 0 - 7.3-10.1 Violated in 1 structures by 0.00 A. Peak 1337 from c13no.peaks (4.12, 2.73, 34.43 ppm; 3.62 A): 1 out of 6 assignments used, quality = 0.93: * HA GLN 64 + HG2 GLN 64 OK 93 100 93 100 2.5-3.8 159=100, 1340/3.0=59, 3.0/907=59, ~2334=39...(16) HA PHE 50 - HG2 GLN 64 far 2 81 3 - 3.1-7.3 HD2 PRO 112 - HG2 GLN 364 far 0 95 0 - 4.0-8.7 HA ALA 63 - HG2 GLN 64 far 0 85 0 - 4.8-6.2 HA TYR 52 - HG2 GLN 64 far 0 85 0 - 7.5-9.6 HA ALA 63 - HG2 GLN 364 far 0 85 0 - 9.5-12.5 Violated in 1 structures by 0.01 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): 2 out of 9 assignments used, quality = 1.00: * HG3 GLN 64 + HA GLN 64 OK 100 100 100 100 2.5-4.0 3.7=100 HG2 GLU 113 + HA GLN 364 OK 22 89 48 52 2.5-5.3 3841/5.1=26, 908/3.0=18, 896/5.8=12, 913/396=7 HG2 GLN 59 - HA TYR 352 far 0 51 0 - 4.5-10.3 HG2 GLU 113 - HA TYR 352 far 0 56 0 - 6.2-10.6 HG2 GLN 59 - HA TYR 52 far 0 51 0 - 6.7-9.5 HG3 GLN 64 - HA TYR 52 far 0 71 0 - 7.3-10.1 HB3 CYS 69 - HA GLN 64 far 0 68 0 - 8.0-9.8 HG2 GLN 59 - HA GLN 64 far 0 83 0 - 8.0-13.0 QB GLU 90 - HA GLN 364 far 0 97 0 - 8.8-11.8 Violated in 0 structures by 0.00 A. Peak 1340 from c13no.peaks (2.14, 4.12, 59.24 ppm; 2.85 A): 1 out of 12 assignments used, quality = 0.99: * HB3 GLN 64 + HA GLN 64 OK 99 100 100 99 2.2-2.4 3.0=86, 3.0/159=35, 2347/3.0=34, 2335/3.7=33...(15) QB GLU 67 - HA GLN 64 poor 18 85 35 60 2.2-4.5 3.3/214=27, 2.5/2454=26, 2466=20, 2235/2418=4 HB2 GLU 60 - HA TYR 52 far 3 59 5 - 2.4-5.4 QG GLU 53 - HA TYR 52 far 0 63 0 - 3.1-3.5 HB2 LEU 68 - HA GLN 64 far 0 78 0 - 4.3-7.6 QB GLU 85 - HA GLN 364 far 0 87 0 - 4.9-7.7 HB2 GLU 60 - HA GLN 64 far 0 92 0 - 6.2-9.8 QB GLU 114 - HA GLN 364 far 0 65 0 - 7.3-10.3 QG GLU 90 - HA GLN 364 far 0 100 0 - 8.5-12.9 QB GLN 71 - HA GLN 64 far 0 100 0 - 9.4-10.6 HB3 GLN 64 - HA TYR 52 far 0 71 0 - 9.8-10.9 QB GLU 114 - HA TYR 352 far 0 39 0 - 10.0-11.4 Violated in 0 structures by 0.00 A. Peak 1344 from c13no.peaks (2.28, 2.73, 34.43 ppm; 3.18 A): 1 out of 5 assignments used, quality = 1.00: * HB2 GLN 64 + HG2 GLN 64 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LEU 89 - HG2 GLN 364 far 0 89 0 - 5.5-10.6 HG3 GLU 67 - HG2 GLN 64 far 0 60 0 - 6.6-8.3 HG3 GLU 114 - HG2 GLN 364 far 0 95 0 - 6.9-10.4 HG3 GLU 85 - HG2 GLN 364 far 0 73 0 - 9.7-12.9 Violated in 0 structures by 0.00 A. Peak 1345 from c13no.peaks (2.14, 2.73, 34.43 ppm; 3.08 A): 1 out of 8 assignments used, quality = 1.00: * HB3 GLN 64 + HG2 GLN 64 OK 100 100 100 100 2.5-3.0 3.0=100 HB2 GLU 60 - HG2 GLN 64 far 2 92 3 - 3.2-7.1 QB GLU 67 - HG2 GLN 64 far 0 85 0 - 4.6-7.1 HB2 LEU 68 - HG2 GLN 64 far 0 78 0 - 5.8-9.3 QB GLU 114 - HG2 GLN 364 far 0 65 0 - 6.4-9.8 QB GLU 85 - HG2 GLN 364 far 0 87 0 - 6.7-9.8 QG GLU 53 - HG2 GLN 64 far 0 96 0 - 7.8-9.3 QG GLU 90 - HG2 GLN 364 far 0 100 0 - 9.5-13.7 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): 1 out of 5 assignments used, quality = 0.50: QG GLN 82 + HA GLN 82 OK 50 59 93 92 2.1-3.4 1354=85, 1056/3.0=43, ~1354=10 ! HG3 GLN 71 - HA GLN 71 far 8 100 8 - 3.0-3.9 QB GLU 90 - HA GLN 82 far 0 40 0 - 7.3-10.2 QG GLN 82 - HA GLN 371 far 0 100 0 - 9.1-11.5 HG3 GLN 71 - HA GLN 382 far 0 59 0 - 9.2-13.5 Violated in 1 structures by 0.01 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): 1 out of 9 assignments used, quality = 0.62: HA GLN 82 + QG GLN 82 OK 62 67 93 100 2.1-3.4 1348=100, 3.0/1056=46, ~1348=12, ~305=12 ! HA GLN 71 - HG3 GLN 71 far 10 100 10 - 3.0-3.9 HB3 SER 79 - QG GLN 82 lone 4 86 58 8 2.0-5.1 2846/7.1=8 HD2 PRO 75 - HG3 GLN 371 far 0 81 0 - 7.1-9.4 HA GLN 71 - QG GLN 382 far 0 100 0 - 9.1-11.5 HA GLN 82 - HG3 GLN 371 far 0 68 0 - 9.2-13.5 HD2 PRO 75 - HG3 GLN 71 far 0 81 0 - 9.2-11.6 HD2 PRO 75 - QG GLN 82 far 0 80 0 - 9.3-12.3 HB3 SER 79 - HG3 GLN 371 far 0 87 0 - 9.6-13.5 Violated in 1 structures by 0.01 A. Peak 1355 from c13no.peaks (3.98, 2.71, 34.75 ppm; 3.80 A increased from 3.58 A): 1 out of 5 assignments used, quality = 1.00: * HA GLN 71 + HG2 GLN 71 OK 100 100 100 100 3.6-3.8 221=99, 2.9/271=65, ~272=38, ~2928=37...(7) HD2 PRO 75 - HG2 GLN 371 far 0 81 0 - 7.7-9.2 HA GLN 82 - HG2 GLN 371 far 0 68 0 - 9.4-11.9 HD2 PRO 75 - HG2 GLN 71 far 0 81 0 - 9.7-11.3 HB3 SER 79 - HG2 GLN 371 far 0 87 0 - 10.0-12.2 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 5 assignments used, quality = 1.00: * HG3 GLU 67 + HG2 GLU 67 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLN 64 - HG2 GLU 67 far 0 60 0 - 4.6-6.0 HB2 LEU 89 - HG2 GLU 367 far 0 96 0 - 5.8-10.5 HG3 GLU 113 - HG2 GLU 367 far 0 57 0 - 6.3-9.7 HG3 GLU 85 - HG2 GLU 367 far 0 100 0 - 7.5-10.4 Violated in 0 structures by 0.00 A. Peak 1361 from c13no.peaks (2.12, 2.37, 35.40 ppm; 2.79 A): 1 out of 7 assignments used, quality = 1.00: * QB GLU 67 + HG2 GLU 67 OK 100 100 100 100 2.3-2.4 2.5=100 HB3 GLN 64 - HG2 GLU 67 far 0 85 0 - 3.5-4.6 QB GLU 85 - HG2 GLU 367 far 0 100 0 - 4.5-7.4 QB GLN 71 - HG2 GLU 67 far 0 85 0 - 6.3-7.4 HB2 PRO 112 - HG2 GLU 367 far 0 73 0 - 8.6-10.8 QG GLU 90 - HG2 GLU 367 far 0 87 0 - 9.5-13.9 QB GLU 114 - HG2 GLU 367 far 0 99 0 - 9.9-13.2 Violated in 0 structures by 0.00 A. Peak 1363 from c13no.peaks (4.21, 2.37, 35.40 ppm; 3.99 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 67 + HG2 GLU 67 OK 100 100 100 100 3.6-3.8 4.1=93, 191/1.8=85, 3.0/950=61, 3.6/2477=41...(11) HA GLU 60 - HG2 GLU 67 far 0 97 0 - 8.8-11.3 HA LEU 86 - HG2 GLU 367 far 0 78 0 - 9.1-11.5 Violated in 0 structures by 0.00 A. Peak 1364 from c13no.peaks (4.21, 2.25, 35.40 ppm; 4.04 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 67 + HG3 GLU 67 OK 100 100 100 100 3.0-3.7 191=100, 1363/1.8=77, 3.0/2468=50, ~950=41...(10) HA LEU 86 - HG3 GLU 367 far 0 78 0 - 8.6-10.9 Violated in 0 structures by 0.00 A. Peak 1366 from c13no.peaks (2.12, 2.12, 29.25 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * QB GLU 67 + QB GLU 67 OK 100 100 - 100 HB2 GLU 60 + HB2 GLU 60 OK 97 97 - 100 HB3 GLN 64 + HB3 GLN 64 OK 51 51 - 100 Peak 1369 from c13no.peaks (4.21, 2.12, 29.25 ppm; 2.96 A): 2 out of 11 assignments used, quality = 1.00: * HA GLU 67 + QB GLU 67 OK 100 100 100 100 2.1-2.2 2.5=100 HA GLU 60 + HB2 GLU 60 OK 92 93 100 100 2.4-3.0 3.0=96, 3.0/2250=41, 3.7/138=35, 3.6/2249=26...(15) HA2 GLY 57 - HB2 GLU 60 poor 18 97 50 37 2.3-4.8 5.7/2465=13, 2.9/823=9, 831/7.0=7, ~822=7...(7) HA ALA 117 - HB2 GLU 360 far 0 56 0 - 4.1-5.4 HA GLU 60 - HB3 GLN 64 far 0 62 0 - 4.5-8.5 HA LEU 86 - QB GLU 367 far 0 78 0 - 5.9-8.0 HA GLU 53 - HB2 GLU 60 far 0 76 0 - 6.4-8.6 HA GLU 67 - HB3 GLN 64 far 0 68 0 - 6.6-7.6 HA GLU 60 - QB GLU 67 far 0 97 0 - 7.5-10.7 HA LEU 118 - HB2 GLU 360 far 0 78 0 - 8.3-9.6 HA LEU 86 - HB3 GLN 364 far 0 46 0 - 10.0-13.2 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 2 assignments used, quality = 0.95: * HG3 GLU 81 + HA GLU 81 OK 95 100 95 100 3.6-4.0 3.8=100 HB2 MET 83 - HA GLU 81 far 0 100 0 - 5.2-7.3 Violated in 3 structures by 0.01 A. Peak 1376 from c13no.peaks (2.42, 2.42, 37.34 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 GLU 81 + HG2 GLU 81 OK 100 100 - 100 HG2 GLU 85 + HG2 GLU 85 OK 36 36 - 100 Peak 1377 from c13no.peaks (2.22, 2.22, 37.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 81 + HG3 GLU 81 OK 100 100 - 100 Peak 1384 from c13no.peaks (2.44, 2.44, 34.75 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG GLN 82 + QG GLN 82 OK 100 100 - 100 HG3 GLN 71 + HG3 GLN 71 OK 100 100 - 100 Peak 1386 from c13no.peaks (3.12, 3.95, 58.89 ppm; 4.65 A increased from 4.13 A): 1 out of 3 assignments used, quality = 0.44: HB2 PHE 92 + HA LEU 89 OK 44 56 93 86 2.7-4.8 4.0/2935=48, 2.4/3192=36, 1158/6.9=26, 473/3.0=19...(6) HA CYS 69 - HA GLN 71 far 0 56 0 - 5.9-6.4 HD3 ARG 108 - HA LEU 89 far 0 62 0 - 9.7-16.3 Violated in 4 structures by 0.02 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 3 assignments used, quality = 0.99: * HA GLU 85 + HG3 GLU 85 OK 99 100 100 99 3.5-3.8 4.0=92, 3.0/3037=58, ~1085=43, ~3040=25...(7) HA ALA 63 - HG3 GLU 385 far 0 63 0 - 9.1-11.3 HA LEU 68 - HG3 GLU 385 far 0 99 0 - 9.6-12.5 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 5 assignments used, quality = 0.90: * HA GLU 85 + HG2 GLU 85 OK 90 100 90 100 3.7-4.0 4.0=100 HA GLU 85 - HG2 GLU 81 far 0 65 0 - 6.3-9.6 HA LEU 68 - HG2 GLU 385 far 0 99 0 - 8.2-11.9 HA LEU 68 - HG2 GLU 381 far 0 64 0 - 9.4-12.0 HA ALA 63 - HG2 GLU 385 far 0 63 0 - 10.0-12.5 Violated in 7 structures by 0.05 A. Peak 1399 from c13no.peaks (2.14, 2.14, 37.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG GLU 90 + QG GLU 90 OK 100 100 - 100 Peak 1402 from c13no.peaks (1.84, 1.84, 34.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 91 + HG2 GLN 91 OK 100 100 - 100 Peak 1403 from c13no.peaks (1.28, 1.28, 34.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLN 91 + HG3 GLN 91 OK 100 100 - 100 Peak 1404 from c13no.peaks (3.21, 1.84, 34.10 ppm; 5.50 A): 0 out of 3 assignments used, quality = 0.00: HD2 ARG 44 + HG2 GLN 91 far 0 65 0 - 7.0-10.0 HD2 ARG 70 + HG2 GLN 391 far 0 87 0 - 8.1-13.6 HD2 ARG 70 + HG2 GLN 91 far 0 87 0 - 9.2-13.7 Violated in 20 structures by 3.01 A. Peak 1405 from c13no.peaks (3.97, 1.84, 34.10 ppm; 4.93 A): 2 out of 7 assignments used, quality = 1.00: * HA GLN 91 + HG2 GLN 91 OK 100 100 100 100 3.5-4.2 3.9=100 HA PHE 92 + HG2 GLN 91 OK 72 76 100 95 2.6-4.5 3230/3213=47, 6.6=42, 3229/3214=39, 1407/1.8=34...(7) HA PRO 112 - HG2 GLN 91 far 0 97 0 - 6.4-8.9 HA GLN 59 - HG2 GLN 391 far 0 93 0 - 6.9-10.4 HA GLN 59 - HG2 GLN 91 far 0 93 0 - 7.2-9.5 HA ARG 46 - HG2 GLN 91 far 0 97 0 - 8.4-10.9 HB3 SER 111 - HG2 GLN 91 far 0 73 0 - 9.4-13.0 Violated in 0 structures by 0.00 A. Peak 1406 from c13no.peaks (2.96, 1.28, 34.10 ppm; 5.50 A): 0 out of 1 assignment used, quality = 0.00: HB2 HIS 51 + HG3 GLN 91 far 0 100 0 - 6.9-9.9 Violated in 20 structures by 3.41 A. Peak 1407 from c13no.peaks (3.97, 1.28, 34.10 ppm; 4.93 A): 2 out of 8 assignments used, quality = 1.00: * HA GLN 91 + HG3 GLN 91 OK 100 100 100 100 3.5-4.1 3.9=100 HA PHE 92 + HG3 GLN 91 OK 74 76 100 98 2.6-4.3 3230/3215=49, 6.6=41, 3229/3216=41, 3228/8208=39...(10) HA PRO 112 - HG3 GLN 91 far 0 97 0 - 5.5-8.4 HA GLN 59 - HG3 GLN 391 far 0 93 0 - 6.9-9.4 HA GLN 59 - HG3 GLN 91 far 0 93 0 - 7.0-9.1 HB3 SER 111 - HG3 GLN 91 far 0 73 0 - 8.3-11.6 HA ARG 46 - HG3 GLN 91 far 0 97 0 - 9.8-11.2 HA PRO 112 - HG3 GLN 391 far 0 97 0 - 10.0-12.8 Violated in 0 structures by 0.00 A. Peak 1408 from c13no.peaks (2.89, 3.97, 57.62 ppm; 5.50 A): 0 out of 2 assignments used, quality = 0.00: HB3 CYS 49 + HA GLN 91 far 0 99 0 - 7.6-10.0 HB3 HIS 51 + HA GLN 91 far 0 90 0 - 8.1-10.2 Violated in 20 structures by 2.69 A. Peak 1409 from c13no.peaks (2.34, 2.34, 36.69 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG GLU 99 + QG GLU 99 OK 100 100 - 100 HG3 GLU 60 + HG3 GLU 60 OK 77 77 - 100 Peak 1411 from c13no.peaks (4.15, 2.34, 36.69 ppm; 3.34 A): 1 out of 5 assignments used, quality = 0.99: * HA GLU 99 + QG GLU 99 OK 99 100 100 99 2.6-3.3 416=97, 3.6/243=38, 3.0/1192=29, 2034/1613=21...(10) HA PRO 98 - QG GLU 99 far 0 97 0 - 4.8-4.9 HA PHE 50 - HG3 GLU 60 far 0 85 0 - 5.1-8.8 HD2 PRO 112 - HG3 GLU 360 far 0 73 0 - 6.5-10.3 HA ALA 102 - QG GLU 99 far 0 85 0 - 7.1-7.6 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 1 assignment used, quality = 0.00: HB2 ASP 120 + HA GLN 101 far 0 78 0 - 9.5-11.3 Violated in 20 structures by 4.74 A. Peak 1417 from c13no.peaks (2.40, 2.40, 34.43 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG GLN 105 + QG GLN 105 OK 100 100 - 100 HG2 GLN 101 + HG2 GLN 101 OK 39 39 - 100 Peak 1418 from c13no.peaks (3.97, 2.40, 34.43 ppm; 3.38 A): 1 out of 14 assignments used, quality = 1.00: * HA GLN 105 + QG GLN 105 OK 100 100 100 100 2.0-2.6 3.3=100 QA GLY 106 - QG GLN 105 far 0 78 0 - 4.1-5.3 HA GLN 105 - HG2 GLN 101 far 0 68 0 - 5.6-8.0 HA PHE 92 - HG2 GLN 101 far 0 51 0 - 6.9-8.0 HA PRO 112 - HG2 GLN 101 far 0 66 0 - 7.5-8.9 HA PRO 112 - QG GLN 105 far 0 99 0 - 8.0-11.1 HB3 SER 111 - QG GLN 105 far 0 83 0 - 8.5-11.6 HA GLN 59 - HG2 GLN 101 far 0 53 0 - 8.6-12.6 HA GLN 91 - HG2 GLN 101 far 0 67 0 - 8.6-10.4 HA GLN 91 - QG GLN 105 far 0 100 0 - 8.7-11.5 QA GLY 106 - HG2 GLN 101 far 0 46 0 - 8.8-10.4 HA GLN 59 - HG2 GLN 401 far 0 53 0 - 9.0-11.3 QA GLY 127 - QG GLN 105 far 0 99 0 - 9.3-21.5 HA PHE 92 - QG GLN 105 far 0 85 0 - 9.6-11.6 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 2.0-3.4 3.4=100 HA ARG 108 - QG GLN 107 far 0 96 0 - 4.4-6.5 HA LEU 122 - QG GLN 107 far 0 89 0 - 6.9-10.0 HB2 SER 111 - QG GLN 107 far 0 87 0 - 8.5-11.8 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 7 assignments used, quality = 1.00: * HA GLU 113 + HG2 GLU 113 OK 100 100 100 100 2.5-3.4 492=99, 1431/1.8=82, 2.9/1266=50, ~1267=34...(14) HD3 PRO 112 - HG2 GLU 113 far 0 99 0 - 4.5-6.9 HA LEU 62 - HG2 GLU 413 far 0 89 0 - 6.0-8.9 HD3 PRO 58 - HG2 GLU 413 far 0 89 0 - 7.5-10.3 HA ARG 66 - HG2 GLU 413 far 0 100 0 - 7.8-10.6 HA LEU 62 - HG2 GLU 113 far 0 89 0 - 8.7-11.2 HA2 GLY 110 - HG2 GLU 113 far 0 81 0 - 9.0-11.5 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 7 assignments used, quality = 0.97: * HA GLU 113 + HG3 GLU 113 OK 97 100 98 100 2.1-3.3 491=98, 1429/1.8=62, 2.9/1267=45, ~1266=27...(12) HD3 PRO 112 - HG3 GLU 113 far 0 99 0 - 4.6-8.0 HA LEU 62 - HG3 GLU 413 far 0 89 0 - 6.4-8.5 HD3 PRO 58 - HG3 GLU 413 far 0 89 0 - 7.6-10.2 HA ARG 66 - HG3 GLU 413 far 0 100 0 - 8.4-11.5 HA LEU 62 - HG3 GLU 113 far 0 89 0 - 8.7-11.8 HA2 GLY 110 - HG3 GLU 113 far 0 81 0 - 8.8-11.9 Violated in 0 structures by 0.00 A. Peak 1435 from c13no.peaks (1.92, 1.92, 29.02 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 GLU 113 + HB3 GLU 113 OK 100 100 - 100 HB2 ARG 74 + HB2 ARG 74 OK 75 75 - 100 HB3 GLU 81 + HB3 GLU 81 OK 32 32 - 100 Peak 1437 from c13no.peaks (3.80, 1.92, 29.02 ppm; 3.25 A): 1 out of 11 assignments used, quality = 1.00: * HA GLU 113 + HB3 GLU 113 OK 100 100 100 100 2.3-2.9 3.0=100 HA LYS 80 - HB3 GLU 81 far 0 45 0 - 5.5-6.0 HD3 PRO 112 - HB3 GLU 113 far 0 99 0 - 6.2-7.4 HA LEU 62 - HB3 GLU 413 far 0 89 0 - 6.5-10.4 HA LYS 80 - HB2 ARG 74 far 0 72 0 - 7.0-8.2 HD3 PRO 58 - HB3 GLU 413 far 0 89 0 - 8.1-10.1 HA2 GLY 110 - HB3 GLU 113 far 0 81 0 - 8.5-11.3 HA LYS 80 - HB2 ARG 374 far 0 72 0 - 8.7-10.9 HA LEU 62 - HB3 GLU 113 far 0 89 0 - 8.9-12.9 HA ARG 66 - HB3 GLU 413 far 0 100 0 - 9.1-12.9 HA ARG 66 - HB3 GLU 381 far 0 47 0 - 9.2-12.6 Violated in 0 structures by 0.00 A. Peak 1441 from c13no.peaks (2.39, 2.39, 37.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 114 + HG2 GLU 114 OK 100 100 - 100 Peak 1442 from c13no.peaks (2.27, 2.27, 37.01 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 114 + HG3 GLU 114 OK 100 100 - 100 QG GLU 54 + QG GLU 54 OK 98 98 - 100 Peak 1444 from c13no.peaks (4.09, 2.39, 37.01 ppm; 4.31 A increased from 3.44 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 114 + HG2 GLU 114 OK 100 100 100 100 3.5-4.2 4.0=100 HA ALA 63 - HG2 GLU 414 far 0 93 0 - 9.1-11.5 HA GLU 85 - HG2 GLU 114 far 0 93 0 - 9.2-12.4 Violated in 0 structures by 0.00 A. Peak 1446 from c13no.peaks (4.09, 2.27, 37.01 ppm; 3.70 A increased from 3.48 A): 1 out of 7 assignments used, quality = 1.00: * HA GLU 114 + HG3 GLU 114 OK 100 100 100 100 3.4-3.6 502=100, 3.0/3864=54, 3.6/3865=40, ~1276=35...(9) HA LEU 96 - QG GLU 54 far 0 79 0 - 6.2-8.4 HD2 PRO 58 - QG GLU 54 far 0 99 0 - 6.3-7.7 HA TYR 52 - QG GLU 54 far 0 92 0 - 7.0-7.8 HA ALA 63 - HG3 GLU 414 far 0 93 0 - 7.6-10.7 HA GLU 85 - HG3 GLU 114 far 0 93 0 - 8.8-13.1 HD2 PRO 58 - QG GLU 354 far 0 99 0 - 9.2-11.6 Violated in 1 structures by 0.00 A. Peak 1449 from c13no.peaks (2.06, 2.06, 29.90 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 GLU 125 + HB2 GLU 125 OK 100 100 - 100 HB2 GLN 101 + HB2 GLN 101 OK 84 84 - 100 Peak 1450 from c13no.peaks (4.59, 4.59, 55.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 125 + HA GLU 125 OK 100 100 - 100 Peak 1451 from c13no.peaks (2.30, 4.59, 55.13 ppm; 4.31 A): 1 out of 4 assignments used, quality = 1.00: * QG GLU 125 + HA GLU 125 OK 100 100 100 100 2.0-3.1 3.4=100 HB2 PRO 126 - HA GLU 125 far 0 99 0 - 5.5-5.6 HG2 PRO 97 - HA GLU 125 far 0 83 0 - 7.5-16.1 HG2 PRO 97 - HA GLU 425 far 0 83 0 - 9.9-17.4 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 HB3 ARG 103 - HA GLU 125 far 0 85 0 - 7.1-13.1 HG LEU 122 - HA GLU 125 far 0 100 0 - 7.4-12.1 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 7 assignments used, quality = 1.00: * HB2 GLU 125 + HA GLU 125 OK 100 100 100 100 2.2-3.0 3.0=100 QG PRO 126 + HA GLU 125 OK 98 98 100 100 3.9-4.1 2.2/4082=100, 2.2/4083=100, 5.2=93, ~1553=9 QB GLU 99 - HA GLU 125 far 7 95 8 - 4.5-13.5 QB GLU 99 - HA GLU 425 far 0 95 0 - 7.5-15.5 HB3 PRO 97 - HA GLU 125 far 0 73 0 - 8.9-18.4 QG PRO 126 - HA GLU 425 far 0 98 0 - 9.5-24.6 HB3 PRO 97 - HA GLU 425 far 0 73 0 - 9.9-18.4 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 5 assignments used, quality = 1.00: * HA GLU 125 + HB2 GLU 125 OK 100 100 100 100 2.2-3.0 3.0=100 HA ASP 120 - HB2 GLU 125 far 0 68 0 - 5.1-11.4 HA PRO 58 - HB2 GLN 101 far 0 62 0 - 6.3-8.1 HA ASP 120 - HB2 GLN 101 far 0 51 0 - 9.8-11.1 HA ASP 120 - HB2 GLU 425 far 0 68 0 - 9.8-20.6 Violated in 0 structures by 0.00 A. Peak 1459 from c13no.peaks (3.28, 4.59, 55.13 ppm; 4.97 A): 0 out of 0 assignments used, quality = 0.00: Peak 1460 from c13no.peaks (2.30, 2.30, 36.37 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG GLU 125 + QG GLU 125 OK 100 100 - 100 HG3 GLU 76 + HG3 GLU 76 OK 62 62 - 100 Peak 1462 from c13no.peaks (4.59, 2.30, 36.37 ppm; 4.26 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 125 + QG GLU 125 OK 100 100 100 100 2.0-3.1 3.4=100 HA ASP 120 - QG GLU 125 far 0 68 0 - 5.4-10.8 HA ASP 120 - QG GLU 425 far 0 68 0 - 7.8-19.0 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 5 assignments used, quality = 1.00: * HA GLU 53 + HB3 GLU 53 OK 100 100 100 100 2.2-3.0 3.0=100 HA THR 56 - HB3 GLU 53 far 0 83 0 - 3.8-6.8 HA ALA 117 - HB3 GLU 353 far 0 99 0 - 5.5-8.7 HA2 GLY 57 - HB3 GLU 53 far 0 71 0 - 6.2-8.2 HA GLU 60 - HB3 GLU 53 far 0 97 0 - 8.7-10.9 Violated in 0 structures by 0.00 A. Peak 1472 from c13no.peaks (4.23, 1.97, 30.22 ppm; 3.23 A): 2 out of 7 assignments used, quality = 1.00: * HA GLU 53 + HB2 GLU 53 OK 100 100 100 100 2.3-3.0 3.0=100 HA GLU 67 + QB ARG 70 OK 28 64 88 50 2.0-3.5 2481/2098=18, 2596/2.5=16, 196/3.3=15, 1323=10 HA THR 56 - HB2 GLU 53 far 0 83 0 - 4.0-7.3 HA ALA 117 - HB2 GLU 353 far 0 99 0 - 5.8-8.1 HA2 GLY 57 - HB2 GLU 53 far 0 71 0 - 6.2-7.9 HA GLU 67 - QB ARG 370 far 0 64 0 - 7.4-9.4 HA GLU 60 - HB2 GLU 53 far 0 97 0 - 8.5-11.2 Violated in 0 structures by 0.00 A. Peak 1473 from c13no.peaks (1.79, 4.23, 55.13 ppm; 3.66 A): 1 out of 6 assignments used, quality = 1.00: * HB3 GLU 53 + HA GLU 53 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 GLU 53 - HA ALA 417 far 0 99 0 - 5.5-8.7 HB ILE 100 - HA ALA 117 far 0 70 0 - 7.8-8.8 HB3 ARG 124 - HA GLU 353 far 0 99 0 - 8.2-16.0 HB ILE 100 - HA GLU 53 far 0 73 0 - 8.7-11.0 HB3 ARG 124 - HA ALA 117 far 0 96 0 - 8.8-13.7 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 1.9-3.5 1530=83, 1521/3.0=82, 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 - 9.1-13.6 Violated in 0 structures by 0.00 A. Peak 1482 from c13no.peaks (4.93, 2.79, 41.87 ppm; 3.49 A): 1 out of 1 assignment used, quality = 1.00: HA ASP 37 + HB2 ASP 37 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1483 from c13no.peaks (2.07, 2.64, 41.87 ppm; 5.40 A increased from 4.80 A): 1 out of 4 assignments used, quality = 0.65: QG PRO 38 + HB3 ASP 37 OK 65 65 100 100 3.8-5.2 2.0/1476=99, 1498/1.8=97, ~1497=83, ~1475=81...(9) HB3 PRO 38 - HB3 ASP 37 far 0 99 0 - 5.7-6.9 QB PRO 75 - HB3 ASP 337 far 0 90 0 - 9.1-17.2 HB2 GLU 41 - HB3 ASP 37 far 0 81 0 - 9.2-12.1 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 - 7.4-9.7 Violated in 20 structures by 4.17 A. Peak 1485 from c13no.peaks (4.23, 2.72, 41.55 ppm; 4.25 A increased from 3.58 A): 1 out of 5 assignments used, quality = 0.84: HA ALA 117 + HB3 ASP 120 OK 84 97 88 99 2.8-4.6 1492/1.8=85, 3899=53, 2.1/1487=47, ~1490=39...(6) HA2 GLY 57 - HB3 ASP 420 far 4 76 5 - 3.9-6.1 HA THR 56 - HB3 ASP 420 far 2 78 3 - 4.3-7.2 HA GLU 53 - HB3 ASP 420 far 0 100 0 - 5.5-8.7 HA GLU 60 - HB3 ASP 420 far 0 99 0 - 8.8-11.4 Violated in 2 structures by 0.04 A. Peak 1486 from c13no.peaks (2.25, 2.72, 41.55 ppm; 3.92 A): 0 out of 5 assignments used, quality = 0.00: QG GLU 54 + HB3 ASP 420 far 14 92 15 - 3.0-7.2 HB VAL 119 + HB3 ASP 120 far 0 81 0 - 5.0-7.3 HG2 PRO 58 + HB3 ASP 420 far 0 96 0 - 7.7-9.1 HG3 GLU 113 + HB3 ASP 120 far 0 71 0 - 9.5-14.0 HG2 PRO 58 + HB3 ASP 120 far 0 96 0 - 9.9-11.9 Violated in 16 structures by 0.88 A. Peak 1487 from c13no.peaks (1.52, 2.72, 41.55 ppm; 5.40 A increased from 4.32 A): 1 out of 1 assignment used, quality = 0.95: QB ALA 117 + HB3 ASP 120 OK 95 100 95 100 4.1-5.6 2.1/1485=96, 1490/1.8=85, ~3900=82, ~1492=81...(7) Violated in 1 structures by 0.01 A. Peak 1488 from c13no.peaks (0.97, 2.72, 41.55 ppm; 4.67 A): 1 out of 2 assignments used, quality = 0.91: QG2 VAL 119 + HB3 ASP 120 OK 91 96 95 100 3.9-5.1 1491/1.8=76, 1761/3.0=72, 806/1494=71, 3978/1323=35...(9) QG2 VAL 119 - HB3 ASP 420 far 0 96 0 - 8.5-11.0 Violated in 1 structures by 0.02 A. Peak 1489 from c13no.peaks (2.25, 2.80, 41.55 ppm; 3.94 A): 0 out of 8 assignments used, quality = 0.00: QG GLU 54 + HB2 ASP 420 far 5 97 5 - 3.6-6.5 HB VAL 119 + HB2 ASP 120 far 2 90 3 - 3.8-6.8 HG2 PRO 58 + HB2 ASP 420 far 0 99 0 - 6.0-8.6 HG2 PRO 97 + HB2 ASP 420 far 0 57 0 - 7.4-9.6 HG2 PRO 58 + HB2 ASP 120 far 0 99 0 - 8.3-10.9 HG3 GLU 113 + HB2 ASP 120 far 0 57 0 - 8.8-12.9 HG2 PRO 97 + HB2 ASP 120 far 0 57 0 - 9.8-11.9 HG3 GLU 114 + HB2 ASP 120 far 0 90 0 - 10.0-12.2 Violated in 19 structures by 0.73 A. Peak 1490 from c13no.peaks (1.52, 2.80, 41.55 ppm; 5.23 A increased from 4.40 A): 1 out of 2 assignments used, quality = 0.95: QB ALA 117 + HB2 ASP 120 OK 95 100 95 100 4.1-5.1 2.1/3900=98, 1487/1.8=77, ~1485=73, ~3899=71...(7) HB2 LEU 96 - HB2 ASP 120 far 0 68 0 - 9.6-11.6 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 2 assignments used, quality = 0.93: QG2 VAL 119 + HB2 ASP 120 OK 93 96 98 100 2.6-4.7 3957=85, 1488/1.8=83, 1761/3.0=76, 3981/1496=73...(10) QG2 VAL 119 - HB2 ASP 420 far 0 96 0 - 7.5-10.1 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 5 assignments used, quality = 0.90: HA ALA 117 + HB2 ASP 120 OK 90 97 93 100 2.7-3.8 3900=97, 1485/1.8=65, 2.1/1490=40, 625/1496=31...(6) HA2 GLY 57 - HB2 ASP 420 lone 0 76 53 0 2.4-5.0 HA THR 56 - HB2 ASP 420 far 0 78 0 - 4.2-6.9 HA GLU 53 - HB2 ASP 420 far 0 100 0 - 5.3-7.3 HA GLU 60 - HB2 ASP 420 far 0 99 0 - 8.0-10.4 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 4 assignments used, quality = 0.99: H GLY 121 + HB3 ASP 120 OK 99 100 100 99 2.2-3.2 1495/1.8=74, 4.3=71, 597/1494=60, 592/1323=33...(9) H GLY 128 - HB3 ASP 120 far 0 60 0 - 7.3-18.0 H ALA 115 - HB3 ASP 120 far 0 78 0 - 8.8-10.9 H VAL 104 - HB3 ASP 120 far 0 100 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 1494 from c13no.peaks (8.40, 2.72, 41.55 ppm; 3.43 A increased from 3.22 A): 1 out of 2 assignments used, quality = 0.98: H ASP 120 + HB3 ASP 120 OK 98 99 100 99 2.1-3.4 804/1.8=79, 4.0=63, 597/1493=43, 806/1488=28...(10) H ALA 55 - HB3 ASP 420 far 0 100 0 - 3.7-5.6 Violated in 1 structures by 0.00 A. Peak 1495 from c13no.peaks (7.97, 2.80, 41.55 ppm; 3.83 A): 1 out of 4 assignments used, quality = 0.99: H GLY 121 + HB2 ASP 120 OK 99 100 100 99 2.7-3.9 1493/1.8=75, 4.3=72, 597/1496=60, 1320/1490=25...(9) H ALA 115 - HB2 ASP 120 far 0 78 0 - 8.9-10.2 H GLY 128 - HB2 ASP 120 far 0 60 0 - 9.0-17.3 H VAL 104 - HB2 ASP 120 far 0 100 0 - 9.5-11.5 Violated in 3 structures by 0.01 A. Peak 1496 from c13no.peaks (8.40, 2.80, 41.55 ppm; 3.34 A): 1 out of 2 assignments used, quality = 0.93: H ASP 120 + HB2 ASP 120 OK 93 96 100 98 2.1-3.1 1494/1.8=68, 804=65, 597/1495=39, 625/3900=28...(9) H ALA 55 - HB2 ASP 420 far 2 100 3 - 3.4-5.4 Violated in 0 structures by 0.00 A. Peak 1497 from c13no.peaks (3.93, 2.79, 41.87 ppm; 3.87 A): 1 out of 1 assignment used, quality = 1.00: QD PRO 38 + HB2 ASP 37 OK 100 100 100 100 1.9-3.0 1529=81, 1475/3.0=81, 1530/1.8=68, 2.0/1498=58...(7) Violated in 0 structures by 0.00 A. Peak 1498 from c13no.peaks (2.07, 2.79, 41.87 ppm; 4.43 A): 1 out of 4 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=58...(9) HB3 PRO 38 - HB2 ASP 37 far 0 99 0 - 5.2-5.8 HB2 GLU 41 - HB2 ASP 37 far 0 81 0 - 8.9-10.9 QB PRO 75 - HB2 ASP 337 far 0 90 0 - 9.5-15.9 Violated in 0 structures by 0.00 A. Peak 1499 from c13no.peaks (4.74, 4.21, 46.72 ppm; 4.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 1500 from c13no.peaks (4.74, 4.06, 46.72 ppm; 4.64 A): 0 out of 0 assignments used, quality = 0.00: Peak 1501 from c13no.peaks (3.70, 4.06, 46.72 ppm; 3.51 A): 1 out of 1 assignment used, quality = 1.00: HD3 PRO 40 + HA2 GLY 39 OK 100 100 100 100 2.0-3.3 1555=96, 1.8/1556=79, 1506/1.8=70, ~1557=47...(13) Violated in 0 structures by 0.00 A. Peak 1502 from c13no.peaks (2.28, 4.06, 46.72 ppm; 5.07 A increased from 4.77 A): 1 out of 3 assignments used, quality = 0.96: HG2 PRO 40 + HA2 GLY 39 OK 96 96 100 100 4.2-5.0 2.3/1556=99, 2.3/1501=98, ~1557=77, ~1505=77...(15) HB2 PRO 38 - HA2 GLY 39 far 0 96 0 - 5.5-6.0 HG3 GLU 76 - HA2 GLY 339 far 0 100 0 - 9.7-14.1 Violated in 0 structures by 0.00 A. Peak 1503 from c13no.peaks (2.08, 4.06, 46.72 ppm; 4.92 A increased from 4.63 A): 1 out of 2 assignments used, quality = 1.00: HB3 PRO 38 + HA2 GLY 39 OK 100 100 100 100 4.1-4.7 5.4=76, ~2529=54, 1509/1.8=47, ~640=47...(12) HB2 GLU 41 - HA2 GLY 39 far 0 68 0 - 5.8-7.5 Violated in 0 structures by 0.00 A. Peak 1504 from c13no.peaks (1.44, 4.06, 46.72 ppm; 5.21 A increased from 4.38 A): 1 out of 1 assignment used, quality = 1.00: QB ALA 42 + HA2 GLY 39 OK 100 100 100 100 4.1-5.0 1510/1.8=82, 646/3.0=76, 1517/5.4=50, 1526/5.7=49...(9) Violated in 0 structures by 0.00 A. Peak 1505 from c13no.peaks (3.87, 4.21, 46.72 ppm; 3.53 A): 1 out of 1 assignment used, quality = 0.81: HD2 PRO 40 + HA3 GLY 39 OK 81 81 100 100 2.2-3.0 3.7=85, 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 + HA3 GLY 39 OK 99 99 100 100 2.1-3.1 1554=98, 1501/1.8=74, 1.8/1557=74, ~1556=52...(12) Violated in 0 structures by 0.00 A. Peak 1507 from c13no.peaks (2.75, 4.21, 46.72 ppm; 5.01 A): 1 out of 2 assignments used, quality = 0.98: QB PRO 40 + HA3 GLY 39 OK 98 98 100 100 4.6-4.9 2.9/1505=91, 2.9/1506=91, 1511/1.8=77, 5.5=75...(12) HB3 TRP 72 - HA3 GLY 39 far 0 87 0 - 6.6-7.8 Violated in 0 structures by 0.00 A. Peak 1508 from c13no.peaks (2.27, 4.21, 46.72 ppm; 5.14 A increased from 4.84 A): 1 out of 3 assignments used, quality = 1.00: HG2 PRO 40 + HA3 GLY 39 OK 100 100 100 100 4.2-5.0 2.3/1505=98, 2.3/1506=98, ~1556=82, 1502/1.8=79...(13) HB2 PRO 38 - HA3 GLY 39 far 0 100 0 - 6.0-6.2 HG3 GLU 76 - HA3 GLY 339 far 0 93 0 - 9.5-13.3 Violated in 0 structures by 0.00 A. Peak 1509 from c13no.peaks (2.08, 4.21, 46.72 ppm; 5.02 A increased from 4.46 A): 2 out of 3 assignments used, quality = 0.98: HB3 PRO 38 + HA3 GLY 39 OK 95 100 95 100 4.7-5.0 1503/1.8=82, 5.4=81, ~2529=56, ~640=49...(12) HG3 PRO 40 + HA3 GLY 39 OK 60 60 100 100 4.5-4.9 2.3/1505=97, 2.3/1506=97, ~1556=80, 1.8/1508=78...(12) HB2 GLU 41 - HA3 GLY 39 far 0 57 0 - 5.9-7.5 Violated in 0 structures by 0.00 A. Peak 1510 from c13no.peaks (1.44, 4.21, 46.72 ppm; 5.17 A increased from 4.60 A): 1 out of 1 assignment used, quality = 1.00: QB ALA 42 + HA3 GLY 39 OK 100 100 100 100 4.4-5.2 1504/1.8=80, 646/3.0=75, 1517/5.4=49, 1526/5.7=49...(10) Violated in 2 structures by 0.00 A. Peak 1511 from c13no.peaks (2.75, 4.06, 46.72 ppm; 5.15 A): 1 out of 2 assignments used, quality = 0.98: QB PRO 40 + HA2 GLY 39 OK 98 98 100 100 4.6-5.0 2.9/1556=96, 2.9/1501=94, 1507/1.8=84, 5.5=81...(14) HB3 TRP 72 - HA2 GLY 39 far 0 87 0 - 6.7-8.1 Violated in 0 structures by 0.00 A. Peak 1512 from c13no.peaks (8.60, 4.21, 46.72 ppm; 3.96 A): 1 out of 1 assignment used, quality = 0.78: H GLY 39 + HA3 GLY 39 OK 78 78 100 100 2.3-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 1513 from c13no.peaks (8.60, 4.06, 46.72 ppm; 3.97 A): 1 out of 1 assignment used, quality = 0.78: H GLY 39 + HA2 GLY 39 OK 78 78 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1514 from c13no.peaks (8.57, 4.06, 46.72 ppm; 4.26 A): 1 out of 1 assignment used, quality = 0.99: H GLY 39 + HA2 GLY 39 OK 99 99 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1517 from c13no.peaks (1.45, 2.27, 32.81 ppm; 4.45 A): 1 out of 1 assignment used, quality = 0.89: QB ALA 42 + HB2 PRO 38 OK 89 99 95 94 3.0-4.2 1526/2.2=74, 646/3.9=49, 1510/5.4=31, 1504/5.4=31 Violated in 2 structures by 0.01 A. Peak 1518 from c13no.peaks (0.96, 2.27, 32.81 ppm; 4.57 A): 0 out of 1 assignment used, quality = 0.00: QD2 LEU 68 + HB2 PRO 38 far 0 97 0 - 9.8-12.8 Violated in 20 structures by 7.22 A. Peak 1519 from c13no.peaks (3.94, 2.08, 32.81 ppm; 3.61 A increased from 3.21 A): 1 out of 8 assignments used, quality = 0.97: QD PRO 38 + HB3 PRO 38 OK 97 97 100 100 3.5-3.5 2.9=100 HA LEU 89 - HB2 PRO 112 far 9 87 10 - 3.4-4.9 HA GLN 59 - HB2 PRO 412 poor 7 70 35 31 2.3-6.6 128=7, 2196/8303=6, 2195/2266=5, ~484=5...(7) HA GLN 59 - HB2 PRO 112 far 0 70 0 - 5.2-8.8 HA ALA 116 - HB2 PRO 112 far 0 78 0 - 6.1-7.7 HA ALA 115 - HB2 PRO 112 far 0 87 0 - 7.0-7.9 HA LEU 65 - HB2 PRO 412 far 0 66 0 - 8.6-10.0 HA LEU 65 - HB2 PRO 112 far 0 66 0 - 9.5-11.9 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=43, ~1476=41...(10) Violated in 0 structures by 0.00 A. Peak 1523 from c13no.peaks (4.52, 2.04, 26.98 ppm; 3.58 A): 1 out of 3 assignments used, quality = 1.00: HA PRO 38 + QG PRO 38 OK 100 100 100 100 3.5-3.5 3.5=100 HA CYS 49 - HG LEU 68 far 0 98 0 - 7.1-10.4 HA LEU 87 - HG LEU 68 far 0 61 0 - 9.0-10.5 Violated in 0 structures by 0.00 A. Peak 1524 from c13no.peaks (3.93, 2.04, 26.98 ppm; 2.71 A): 1 out of 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 - 3.4-5.1 HA LEU 89 - HG LEU 368 far 0 99 0 - 9.3-13.7 Violated in 0 structures by 0.00 A. Peak 1525 from c13no.peaks (2.26, 2.04, 26.98 ppm; 2.58 A): 1 out of 6 assignments used, quality = 1.00: HB2 PRO 38 + QG PRO 38 OK 100 100 100 100 2.2-2.2 2.2=100 HB2 GLN 64 - HG LEU 68 far 0 79 0 - 3.1-7.1 HG3 GLU 67 - HG LEU 68 far 0 97 0 - 3.1-6.2 HB2 LEU 89 - HG LEU 368 far 0 99 0 - 7.3-13.8 HG2 PRO 40 - QG PRO 38 far 0 100 0 - 7.5-8.1 HG3 GLU 85 - HG LEU 368 far 0 99 0 - 9.9-14.7 Violated in 0 structures by 0.00 A. Peak 1526 from c13no.peaks (1.44, 2.04, 26.98 ppm; 4.35 A increased from 3.87 A): 1 out of 2 assignments used, quality = 0.91: QB ALA 42 + QG PRO 38 OK 91 100 100 91 2.1-4.4 1517/2.2=69, 646/2529=40, 1510/5.7=29, 1504/5.7=29 QB ALA 42 - HG LEU 68 far 0 99 0 - 7.6-10.2 Violated in 1 structures by 0.00 A. Peak 1527 from c13no.peaks (1.52, 2.04, 26.98 ppm; 3.84 A): 1 out of 6 assignments used, quality = 0.96: HB3 LEU 68 + HG LEU 68 OK 96 96 100 100 2.2-3.0 3.0=100 QB ALA 63 - HG LEU 68 far 0 71 0 - 6.4-8.9 HB2 ARG 44 - HG LEU 68 far 0 74 0 - 8.3-10.7 HB3 LYS 80 - HG LEU 368 far 0 64 0 - 8.5-12.6 HB2 ARG 44 - QG PRO 38 far 0 76 0 - 8.6-11.7 HG3 ARG 70 - HG LEU 68 far 0 99 0 - 8.6-11.9 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 + HG LEU 68 far 0 99 0 - 4.7-6.4 QG ARG 66 + HG LEU 68 far 0 79 0 - 4.7-8.3 QB ALA 43 + QG PRO 38 far 0 100 0 - 5.0-7.8 HG LEU 45 + QG PRO 38 far 0 100 0 - 6.4-10.8 HG LEU 45 + HG LEU 68 far 0 99 0 - 6.5-12.1 QG ARG 48 + HG LEU 68 far 0 98 0 - 7.1-10.0 QB ALA 95 + HG LEU 68 far 0 99 0 - 9.5-11.2 QG ARG 66 + HG LEU 368 far 0 79 0 - 9.9-13.2 Violated in 20 structures by 1.09 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 1.9-3.0 1497=100, 3.0/1475=88, 1.8/1476=78, 1498/2.0=67...(7) HB3 TRP 72 - QD PRO 38 far 0 71 0 - 9.0-11.0 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 1.9-3.5 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 2 assignments used, quality = 1.00: HB2 PRO 38 + QD PRO 38 OK 100 100 100 100 2.9-2.9 2.9=100 HG2 PRO 40 - QD PRO 38 far 0 100 0 - 8.5-8.8 Violated in 0 structures by 0.00 A. Peak 1532 from c13no.peaks (2.04, 3.93, 51.25 ppm; 2.68 A): 1 out of 2 assignments used, quality = 1.00: QG PRO 38 + QD PRO 38 OK 100 100 100 100 2.0-2.0 2.0=100 HB2 GLU 41 - QD PRO 38 far 0 99 0 - 8.3-9.5 Violated in 0 structures by 0.00 A. Peak 1533 from c13no.peaks (8.57, 4.21, 46.72 ppm; 4.27 A): 1 out of 1 assignment used, quality = 0.99: H GLY 39 + HA3 GLY 39 OK 99 99 100 100 2.3-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 1534 from c13no.peaks (8.58, 3.93, 51.25 ppm; 4.73 A): 1 out of 1 assignment used, quality = 1.00: H GLY 39 + QD PRO 38 OK 100 100 100 100 2.6-2.7 5.0=85, 2529/2.0=74, 643/1476=49, 642/4.4=48...(9) Violated in 0 structures by 0.00 A. Peak 1535 from c13no.peaks (2.11, 2.74, 32.29 ppm; 3.66 A): 1 out of 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 - 5.2-7.1 QB PRO 75 - QB PRO 340 far 0 76 0 - 6.9-8.3 QG GLU 90 - QB PRO 40 far 0 63 0 - 7.9-12.4 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 5 assignments used, quality = 1.00: QB PRO 40 + HG2 PRO 40 OK 100 100 100 100 2.2-2.2 2.2=100 HB3 TRP 72 - HG2 PRO 40 far 0 73 0 - 4.1-5.4 HB3 ASP 120 - HG2 PRO 358 far 0 81 0 - 7.7-9.1 HA ARG 44 - HG2 PRO 40 far 0 99 0 - 7.9-8.9 HB3 ASP 120 - HG2 PRO 58 far 0 81 0 - 9.9-11.9 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 4 73 5 - 3.6-5.2 HA ARG 44 - HG3 PRO 40 far 0 99 0 - 9.1-10.2 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 QG GLU 54 - HG3 PRO 98 far 0 65 0 - 5.5-8.8 HG2 PRO 97 - HG3 PRO 98 far 0 59 0 - 6.4-6.7 HG3 GLU 76 - HG3 PRO 340 far 0 95 0 - 7.1-10.5 HB2 PRO 38 - HG3 PRO 40 far 0 100 0 - 10.0-10.2 Violated in 0 structures by 0.00 A. Peak 1542 from c13no.peaks (3.71, 2.27, 27.95 ppm; 3.48 A): 1 out of 1 assignment used, quality = 0.99: HD3 PRO 40 + HG2 PRO 40 OK 99 99 100 100 2.3-3.0 2.3=100 Violated in 0 structures by 0.00 A. Peak 1543 from c13no.peaks (3.85, 2.27, 27.95 ppm; 3.17 A): 1 out of 3 assignments used, quality = 1.00: HD2 PRO 40 + HG2 PRO 40 OK 100 100 100 100 2.3-3.0 2.3=100 HA GLU 54 - HG2 PRO 58 far 0 83 0 - 7.9-9.2 HA GLU 54 - HG2 PRO 358 far 0 83 0 - 8.8-10.9 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 6 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 QA GLY 128 - HG3 PRO 398 far 0 61 0 - 3.3-25.4 HA GLU 54 - HG3 PRO 98 far 0 51 0 - 8.0-11.6 QA GLY 128 - HG3 PRO 98 far 0 61 0 - 8.0-24.8 HD2 PRO 126 - HG3 PRO 398 far 0 35 0 - 9.5-23.3 Violated in 0 structures by 0.00 A. Peak 1546 from c13no.peaks (4.70, 2.11, 27.95 ppm; 4.23 A increased from 3.76 A): 1 out of 2 assignments used, quality = 0.99: HA PRO 40 + HG3 PRO 40 OK 99 99 100 100 4.0-4.0 3.8=100 HA HIS 51 - HG3 PRO 98 far 0 44 0 - 9.5-11.1 Violated in 0 structures by 0.00 A. Peak 1547 from c13no.peaks (4.70, 2.27, 27.95 ppm; 4.08 A increased from 3.84 A): 1 out of 3 assignments used, quality = 1.00: HA PRO 40 + HG2 PRO 40 OK 100 100 100 100 3.9-3.9 3.8=100 HA HIS 51 - HG2 PRO 358 far 0 61 0 - 8.5-9.4 HA HIS 51 - HG2 PRO 58 far 0 61 0 - 9.0-10.2 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; 4.60 A): 0 out of 3 assignments used, quality = 0.00: HB3 TRP 72 + HD3 PRO 40 far 0 99 0 - 4.9-6.6 HB2 ASP 37 + HD3 PRO 40 far 0 76 0 - 5.3-7.3 HD3 ARG 78 + HD3 PRO 40 far 0 100 0 - 8.6-15.6 Violated in 20 structures by 0.73 A. Peak 1551 from c13no.peaks (2.27, 3.70, 50.93 ppm; 3.44 A): 1 out of 3 assignments used, quality = 1.00: HG2 PRO 40 + HD3 PRO 40 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 PRO 38 - HD3 PRO 40 far 0 100 0 - 7.5-8.3 HG3 GLU 76 - HD3 PRO 340 far 0 95 0 - 7.8-11.9 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 4 assignments used, quality = 0.00: HB3 TRP 72 + HD2 PRO 40 far 0 99 0 - 4.9-6.7 QB TYR 52 + HD3 PRO 98 far 0 87 0 - 6.0-7.6 HB2 ASP 37 + HD2 PRO 40 far 0 76 0 - 6.1-7.3 HD3 ARG 78 + HD2 PRO 40 far 0 100 0 - 7.8-14.9 Violated in 20 structures by 0.92 A. Peak 1553 from c13no.peaks (2.28, 3.85, 50.93 ppm; 3.24 A): 1 out of 14 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 17 48 50 70 1.9-4.8 4.5=37, 3.4/4083=26, ~4082=23, 1332/4.8=9 QG GLU 54 - HD2 PRO 426 far 2 63 3 - 2.8-14.3 QG GLU 54 - HD3 PRO 98 far 0 85 0 - 5.0-7.9 HG2 PRO 97 - HD3 PRO 98 far 0 97 0 - 5.2-5.4 QG GLU 54 - HD2 PRO 126 far 0 63 0 - 7.4-19.0 HB2 PRO 38 - HD2 PRO 40 far 0 95 0 - 7.9-8.4 HG3 GLU 76 - HD2 PRO 340 far 0 100 0 - 8.2-12.5 QG GLU 125 - HD3 PRO 98 far 0 68 0 - 8.6-19.2 HG2 PRO 97 - HD2 PRO 426 far 0 75 0 - 9.0-19.2 HG2 PRO 97 - HD2 PRO 126 far 0 75 0 - 9.3-17.6 QG GLU 125 - HD3 PRO 398 far 0 68 0 - 9.3-20.4 HB VAL 119 - HD2 PRO 126 far 0 71 0 - 9.5-14.9 HB VAL 119 - HD3 PRO 98 far 0 93 0 - 9.6-12.3 Violated in 0 structures by 0.00 A. Peak 1554 from c13no.peaks (4.21, 3.70, 50.93 ppm; 3.58 A): 1 out of 1 assignment used, quality = 1.00: HA3 GLY 39 + HD3 PRO 40 OK 100 100 100 100 2.1-3.1 1506=99, 1.8/1501=75, 1557/1.8=74, ~1556=52...(12) Violated in 0 structures by 0.00 A. Peak 1555 from c13no.peaks (4.07, 3.70, 50.93 ppm; 3.55 A): 1 out of 3 assignments used, quality = 1.00: HA2 GLY 39 + HD3 PRO 40 OK 100 100 100 100 2.0-3.3 1501=100, 1556/1.8=80, 1.8/1554=72, ~1557=48...(13) HA ALA 42 - HD3 PRO 40 far 0 99 0 - 7.3-8.5 HA ALA 43 - HD3 PRO 40 far 0 85 0 - 8.7-9.7 Violated in 0 structures by 0.00 A. Peak 1556 from c13no.peaks (4.07, 3.85, 50.93 ppm; 3.24 A): 1 out of 4 assignments used, quality = 0.99: HA2 GLY 39 + HD2 PRO 40 OK 99 100 100 100 2.2-3.1 3.7=65, 1.8/1557=63, 1501/1.8=62, ~1506=39...(13) HA LEU 96 - HD3 PRO 98 far 0 97 0 - 6.7-6.8 HA ALA 42 - HD2 PRO 40 far 0 99 0 - 7.4-8.4 HA ALA 43 - HD2 PRO 40 far 0 85 0 - 8.8-9.7 Violated in 0 structures by 0.00 A. Peak 1557 from c13no.peaks (4.22, 3.85, 50.93 ppm; 3.49 A): 1 out of 4 assignments used, quality = 0.99: HA3 GLY 39 + HD2 PRO 40 OK 99 99 100 100 2.2-3.0 3.7=82, 1.8/1556=79, 1554/1.8=69, ~1501=46...(13) HA GLU 53 - HD3 PRO 98 far 0 87 0 - 4.0-6.3 HA LEU 118 - HD2 PRO 126 far 0 44 0 - 8.7-16.2 HA GLU 53 - HD2 PRO 426 far 0 64 0 - 8.8-19.9 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 2.6-3.9 1560/1.8=79, 1562/2.3=74, 1566/2.3=70, 5.6=59...(11) H LEU 73 - HD3 PRO 40 far 0 93 0 - 8.6-10.8 Violated in 0 structures by 0.00 A. Peak 1559 from c13no.peaks (8.59, 3.70, 50.93 ppm; 4.99 A increased from 4.69 A): 1 out of 1 assignment used, quality = 0.99: H GLY 39 + HD3 PRO 40 OK 99 99 100 100 4.6-4.8 4.8=100 Violated in 0 structures by 0.00 A. Peak 1560 from c13no.peaks (7.98, 3.85, 50.93 ppm; 4.72 A): 1 out of 7 assignments used, quality = 0.92: H GLU 41 + HD2 PRO 40 OK 92 92 100 100 2.7-3.9 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 - 3.1-7.2 H GLY 121 - HD2 PRO 126 far 0 68 0 - 7.2-13.7 H VAL 104 - HD2 PRO 126 far 0 68 0 - 8.6-16.4 H LEU 73 - HD2 PRO 40 far 0 93 0 - 8.7-10.7 H ARG 124 - HD2 PRO 426 far 0 48 0 - 9.3-23.1 H VAL 104 - HD3 PRO 98 far 0 91 0 - 9.7-10.5 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 2 assignments used, quality = 0.99: H GLY 39 + HD2 PRO 40 OK 99 99 100 100 4.8-5.0 4.8=100 H GLN 105 - HD3 PRO 98 far 0 94 0 - 10.0-10.8 Violated in 0 structures by 0.00 A. Peak 1562 from c13no.peaks (7.97, 2.11, 27.95 ppm; 4.62 A): 1 out of 2 assignments used, quality = 0.98: H GLU 41 + HG3 PRO 40 OK 98 98 100 100 3.9-4.2 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 - 7.3-8.6 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 4 assignments used, quality = 0.00: H GLN 101 + HG3 PRO 98 far 0 58 0 - 7.1-7.4 H GLY 127 + HG3 PRO 398 far 0 47 0 - 7.1-25.2 H GLY 127 + HG3 PRO 98 far 0 47 0 - 8.1-25.4 H SER 79 + HG3 PRO 40 far 0 57 0 - 9.3-12.9 Violated in 20 structures by 2.61 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 2.4-2.7 1562/1.8=73, 5.0=69, 1558/2.3=60, 1560/2.3=60...(11) H ALA 115 - HG2 PRO 358 far 0 83 0 - 7.9-9.0 H LEU 73 - HG2 PRO 40 far 0 68 0 - 8.1-9.3 H GLY 121 - HG2 PRO 358 far 0 99 0 - 8.3-10.1 H VAL 104 - HG2 PRO 358 far 0 99 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 1567 from c13no.peaks (7.18, 2.74, 32.29 ppm; 4.62 A): 1 out of 3 assignments used, quality = 0.99: HD1 TRP 72 + QB PRO 40 OK 99 99 100 100 1.9-2.6 221/2.2=79, 51/2.2=75, 222/2.2=68, 220=46...(9) H LEU 86 - QB PRO 40 far 0 99 0 - 9.0-11.1 HZ PHE 47 - QB PRO 40 far 0 100 0 - 9.2-10.7 Violated in 0 structures by 0.00 A. Peak 1568 from c13no.peaks (7.96, 2.74, 32.29 ppm; 4.73 A): 1 out of 2 assignments used, quality = 1.00: H GLU 41 + QB PRO 40 OK 100 100 100 100 3.2-3.4 3.6=100 H ARG 70 - QB PRO 40 far 0 100 0 - 8.1-8.8 Violated in 0 structures by 0.00 A. Peak 1571 from c13no.peaks (1.80, 2.19, 35.07 ppm; 3.84 A): 1 out of 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 - 9.5-11.6 Violated in 0 structures by 0.00 A. Peak 1572 from c13no.peaks (4.47, 2.19, 35.07 ppm; 4.34 A): 1 out of 1 assignment used, quality = 1.00: HA GLU 41 + HG3 GLU 41 OK 100 100 100 100 3.6-4.0 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 3.6-3.8 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 = 0.97: H ARG 46 + HA ALA 43 OK 97 100 100 97 3.6-4.0 664/1584=53, 127/3.6=40, 665/1875=34, 661/1580=31...(10) H ARG 46 - HA ALA 42 far 0 95 0 - 4.7-5.4 Violated in 1 structures by 0.00 A. Peak 1577 from c13no.peaks (7.87, 4.05, 55.20 ppm; 3.22 A): 2 out of 6 assignments used, quality = 1.00: H ALA 42 + HA ALA 42 OK 96 96 100 100 2.7-2.8 2.9=100 H ALA 43 + HA ALA 43 OK 90 90 100 100 2.8-2.9 3.0=100 H ALA 43 - HA ALA 42 far 0 83 0 - 3.5-3.5 HE21 GLN 71 - HA ALA 43 far 0 97 0 - 5.1-6.9 H ALA 42 - HA ALA 43 far 0 100 0 - 5.2-5.4 HE21 GLN 71 - HA ALA 42 far 0 90 0 - 9.7-11.5 Violated in 0 structures by 0.00 A. Peak 1578 from c13no.peaks (8.09, 4.05, 55.20 ppm; 4.07 A): 2 out of 2 assignments used, quality = 0.95: H LEU 45 + HA ALA 42 OK 78 79 100 98 3.5-3.9 680=87, 685/1583=54, 4.4/1948=51, 130/5.4=25...(7) H LEU 45 + HA ALA 43 OK 77 87 93 96 3.9-4.2 126/1576=52, 124/3.6=51, 4.0/1875=31, 680/5.4=30...(10) Violated in 0 structures by 0.00 A. Peak 1579 from c13no.peaks (8.45, 4.05, 55.20 ppm; 4.28 A): 1 out of 2 assignments used, quality = 0.73: H ARG 44 + HA ALA 43 OK 73 73 100 100 3.5-3.6 3.6=100 H ARG 44 - HA ALA 42 far 3 66 5 - 4.3-4.9 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 2 assignments used, quality = 0.81: QD ARG 46 + HA ALA 43 OK 75 84 95 94 2.0-4.2 2.2/1584=65, 661/1576=46, 694/3.0=41, 1797/4.5=26...(6) QD ARG 46 + HA ALA 42 OK 21 92 28 83 4.1-4.9 1797/2.1=40, 694/3.6=38, 682/680=38, 7.7/1581=15 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 2 assignments used, quality = 0.94: QD1 LEU 45 + HA ALA 42 OK 94 94 100 100 1.8-3.3 1948=98, 3.1/1583=52, 688/680=36, 1951/2.9=19...(6) QD1 LEU 45 - HA ALA 43 far 0 99 0 - 4.3-6.2 Violated in 0 structures by 0.00 A. Peak 1582 from c13no.peaks (0.97, 4.05, 55.20 ppm; 5.10 A increased from 4.29 A): 1 out of 3 assignments used, quality = 0.97: QD2 LEU 68 + HA ALA 43 OK 97 100 100 97 3.6-5.1 1633/2.1=85, 2505/1584=56, 2532/1576=44, 3.1/197=15 QD2 LEU 68 - HA ALA 42 far 0 95 0 - 7.1-8.8 QD2 LEU 87 - HA ALA 343 far 0 60 0 - 9.6-11.1 Violated in 1 structures by 0.00 A. Peak 1583 from c13no.peaks (1.76, 4.05, 55.20 ppm; 3.66 A): 1 out of 7 assignments used, quality = 0.82: HB2 LEU 45 + HA ALA 42 OK 82 95 100 87 2.5-3.7 3.1/1948=59, 685/680=48, 1875/5.4=23, 3.0/36=13 HB2 LEU 45 - HA ALA 43 far 0 100 0 - 4.3-4.8 QB ARG 48 - HA ALA 43 far 0 78 0 - 7.4-8.2 QB ARG 48 - HA ALA 42 far 0 71 0 - 8.0-9.4 QB LEU 84 - HA ALA 343 far 0 100 0 - 8.1-10.1 HG2 ARG 70 - HA ALA 43 far 0 90 0 - 9.0-12.7 QD LYS 80 - HA ALA 343 far 0 85 0 - 9.4-12.7 Violated in 0 structures by 0.00 A. Peak 1584 from c13no.peaks (1.93, 4.05, 55.20 ppm; 4.24 A increased from 3.57 A): 1 out of 3 assignments used, quality = 0.92: QB ARG 46 + HA ALA 43 OK 92 99 98 96 3.5-4.2 664/1576=62, 2.2/1580=50, 2505/1582=32, ~1653=29...(7) QB ARG 46 - HA ALA 42 far 0 93 0 - 6.1-6.8 HB2 LEU 65 - HA ALA 43 far 0 93 0 - 9.1-10.1 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 7 assignments used, quality = 0.49: HG2 GLU 41 + HA ALA 42 OK 49 66 98 76 3.2-4.0 ~701=40, 7.1=32, 734/6.2=26, 26/6.4=21 HB2 PRO 38 - HA ALA 42 far 0 63 0 - 5.1-6.5 HG2 GLU 41 - HA ALA 43 far 0 73 0 - 7.1-7.5 HG2 PRO 40 - HA ALA 42 far 0 63 0 - 7.6-7.8 HB2 PRO 38 - HA ALA 43 far 0 71 0 - 7.9-9.9 HG2 PRO 40 - HA ALA 43 far 0 71 0 - 8.5-9.0 HB2 GLN 64 - HA ALA 43 far 0 98 0 - 9.6-12.5 Violated in 1 structures by 0.01 A. Peak 1586 from c13no.peaks (0.87, 4.13, 55.31 ppm; 4.80 A increased from 4.27 A): 1 out of 5 assignments used, quality = 0.82: QQG VAL 104 + HA ALA 102 OK 82 100 83 100 4.0-5.1 1219/513=73, 4.7/1587=63, 3583/3.6=62, 1211/2.9=52...(19) QD1 LEU 122 - HA ALA 102 far 0 100 0 - 5.5-6.5 QD2 LEU 122 - HA ALA 102 far 0 100 0 - 6.4-8.1 QG2 ILE 100 - HA ALA 102 far 0 65 0 - 7.3-7.7 QD1 ILE 100 - HA ALA 102 far 0 99 0 - 7.9-8.2 Violated in 3 structures by 0.03 A. Peak 1587 from c13no.peaks (2.09, 4.13, 55.31 ppm; 3.46 A): 1 out of 5 assignments used, quality = 0.86: QB GLN 105 + HA ALA 102 OK 86 99 95 91 2.6-3.6 1216/513=43, 2.1/1588=30, 4.0/496=28, 4.7/1586=24...(8) HG3 PRO 98 - HA ALA 102 far 0 95 0 - 7.6-8.6 HG2 PRO 109 - HA ALA 102 far 0 89 0 - 7.8-9.9 HG3 PRO 97 - HA ALA 102 far 0 97 0 - 8.2-10.1 QG PRO 126 - HA ALA 102 far 0 81 0 - 8.5-19.3 Violated in 4 structures by 0.02 A. Peak 1588 from c13no.peaks (2.38, 4.13, 55.31 ppm; 5.16 A increased from 4.13 A): 1 out of 3 assignments used, quality = 0.76: QG GLN 105 + HA ALA 102 OK 76 76 100 100 4.1-5.1 2.1/1587=100, 2.3/496=83, 2.3/497=67, 1215/513=67...(7) HG2 GLN 101 - HA ALA 102 far 0 100 0 - 5.4-6.2 HB2 PRO 98 - HA ALA 102 far 0 78 0 - 5.5-6.6 Violated in 0 structures by 0.00 A. Peak 1589 from c13no.peaks (3.18, 4.13, 55.31 ppm; 4.97 A): 0 out of 0 assignments used, quality = 0.00: Peak 1590 from c13no.peaks (3.64, 4.13, 55.31 ppm; 4.00 A): 0 out of 1 assignment used, quality = 0.00: HD2 PRO 109 + HA ALA 102 far 0 73 0 - 8.0-9.2 Violated in 20 structures by 4.68 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 3.2-4.6 496=99, 4.0/1587=75, 2.3/1588=68, 1.7/497=64...(8) 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 3.5-3.6 3.6=100 H ILE 100 - HA ALA 102 far 0 98 0 - 6.4-6.9 Violated in 0 structures by 0.00 A. Peak 1593 from c13no.peaks (8.08, 4.13, 55.31 ppm; 3.68 A): 1 out of 2 assignments used, quality = 1.00: H ALA 102 + HA ALA 102 OK 100 100 100 100 2.7-2.9 2.9=100 H GLY 106 - HA ALA 102 far 0 92 0 - 4.4-5.6 Violated in 0 structures by 0.00 A. Peak 1594 from c13no.peaks (8.58, 4.13, 55.31 ppm; 4.30 A): 1 out of 1 assignment used, quality = 1.00: H GLN 105 + HA ALA 102 OK 100 100 100 100 3.4-4.1 513=98, 1216/1587=77, 1218/2.1=56, 495/3.6=54...(12) Violated in 0 structures by 0.00 A. Peak 1595 from c13no.peaks (0.28, 1.89, 19.36 ppm; 5.50 A increased from 4.50 A): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 62 + QB ALA 61 OK 100 100 100 100 1.7-5.5 8215/8145=95, 8216/8146=92, 8217/2.9=88, 8209=87...(18) QD2 LEU 62 + QB ALA 361 OK 59 100 60 99 4.3-6.5 8214/6.7=48, 2.1/1596=47, 8218/7.8=33, 888/882=33...(14) Violated in 0 structures by 0.00 A. Peak 1596 from c13no.peaks (0.50, 1.89, 19.36 ppm; 4.76 A increased from 4.48 A): 2 out of 2 assignments used, quality = 0.92: QD1 LEU 62 + QB ALA 361 OK 72 87 88 95 3.0-4.8 889/882=40, 2260/8209=28, 2.1/1595=22, 905/6.2=22...(15) QD1 LEU 62 + QB ALA 61 OK 69 87 80 100 2.1-5.5 2.1/8209=83, 4.4/882=71, 3.9/1603=55, 6.0=50...(13) Violated in 0 structures by 0.00 A. Peak 1597 from c13no.peaks (0.59, 1.89, 19.36 ppm; 5.21 A increased from 4.63 A): 1 out of 3 assignments used, quality = 0.86: QD2 LEU 65 + QB ALA 61 OK 86 96 90 100 3.5-5.8 2.1/1599=76, 281/277=76, 2374/8209=47, 2369/4.9=36...(11) QD2 LEU 65 - QB ALA 361 far 0 96 0 - 6.7-8.8 HG2 ARG 44 - QB ALA 61 far 0 87 0 - 9.8-12.8 Violated in 2 structures by 0.05 A. Peak 1598 from c13no.peaks (0.75, 1.89, 19.36 ppm; 3.82 A): 0 out of 7 assignments used, quality = 0.00: QD1 LEU 65 + QB ALA 61 far 15 100 15 - 3.6-6.0 QD1 LEU 65 + QB ALA 361 far 0 100 0 - 6.5-8.5 QD2 LEU 89 + QB ALA 61 far 0 93 0 - 7.0-9.5 QD2 LEU 89 + QB ALA 361 far 0 93 0 - 7.3-10.8 QD1 LEU 87 + QB ALA 61 far 0 96 0 - 8.4-11.7 QD2 LEU 45 + QB ALA 61 far 0 78 0 - 9.4-12.4 QD1 LEU 87 + QB ALA 361 far 0 96 0 - 10.0-11.9 Violated in 18 structures by 1.07 A. Peak 1599 from c13no.peaks (1.00, 1.89, 19.36 ppm; 5.28 A increased from 4.22 A): 1 out of 7 assignments used, quality = 0.75: HG LEU 65 + QB ALA 61 OK 75 83 93 98 3.6-5.4 2.1/1597=79, 283/277=57, 2375/8209=43, 2380/4.9=41...(6) QG2 VAL 119 - QB ALA 361 far 0 93 0 - 5.9-8.1 QG2 VAL 119 - QB ALA 61 far 0 93 0 - 6.3-7.9 QD2 LEU 68 - QB ALA 61 far 0 60 0 - 7.7-9.7 QD2 LEU 87 - QB ALA 61 far 0 100 0 - 8.6-10.8 QD2 LEU 87 - QB ALA 361 far 0 100 0 - 8.8-10.6 HG LEU 65 - QB ALA 361 far 0 83 0 - 9.0-10.7 Violated in 3 structures by 0.01 A. Peak 1600 from c13no.peaks (1.30, 1.89, 19.36 ppm; 4.43 A increased from 3.54 A): 2 out of 6 assignments used, quality = 0.93: QG2 THR 56 + QB ALA 61 OK 90 93 98 99 1.8-4.5 1768=67, 894/2.9=66, 1774/3.6=39, 2465/5.6=38...(9) HB3 LEU 62 + QB ALA 61 OK 29 89 33 99 3.7-5.3 4.0/882=68, 3.1/8209=65, 3.0/1603=59, 5.6=51...(9) HG3 GLN 91 - QB ALA 61 poor 15 87 30 59 3.1-6.4 8208/8209=38, 3216/1597=27, 6.6/1604=9 HB3 LEU 62 - QB ALA 361 far 2 89 3 - 4.5-8.5 QG2 THR 56 - QB ALA 361 far 0 93 0 - 8.4-10.4 HG3 GLN 91 - QB ALA 361 far 0 87 0 - 8.9-11.0 Violated in 0 structures by 0.00 A. Peak 1601 from c13no.peaks (1.42, 1.89, 19.36 ppm; 3.41 A): 0 out of 4 assignments used, quality = 0.00: QB ALA 115 + QB ALA 61 far 0 87 0 - 5.3-6.6 QB ALA 55 + QB ALA 61 far 0 97 0 - 6.7-9.1 QB ALA 115 + QB ALA 361 far 0 87 0 - 7.0-8.3 QB ALA 102 + QB ALA 61 far 0 76 0 - 9.3-10.2 Violated in 20 structures by 2.29 A. Peak 1602 from c13no.peaks (2.76, 1.89, 19.36 ppm; 4.85 A): 1 out of 3 assignments used, quality = 0.59: QB TYR 52 + QB ALA 61 OK 59 68 100 86 1.5-3.7 4.0/1672=62, ~870=39, 7.5/277=25, 2059/3310=14...(6) QB TYR 52 - QB ALA 361 far 0 68 0 - 7.5-9.0 HA ARG 44 - QB ALA 61 far 0 71 0 - 9.6-11.8 Violated in 0 structures by 0.00 A. Peak 1603 from c13no.peaks (3.80, 1.89, 19.36 ppm; 4.32 A): 1 out of 15 assignments used, quality = 0.80: HA LEU 62 + QB ALA 61 OK 80 81 100 100 3.8-4.0 3.0/882=84, 4.9=66, 3.9/8209=52, ~177=37...(12) HA3 GLY 94 - QB ALA 61 poor 9 93 38 24 3.8-5.4 4.9/3310=14, 6.5/1185=6, 7.9/1604=6 HD2 PRO 97 - QB ALA 61 far 0 90 0 - 4.5-6.9 HD3 PRO 58 - QB ALA 61 far 0 95 0 - 5.2-7.3 HA GLU 113 - QB ALA 361 far 0 100 0 - 5.5-6.5 HD3 PRO 112 - QB ALA 61 far 0 100 0 - 5.9-10.3 HD3 PRO 58 - QB ALA 361 far 0 95 0 - 6.4-8.4 HA LEU 62 - QB ALA 361 far 0 81 0 - 7.0-9.5 HA GLU 54 - QB ALA 61 far 0 60 0 - 7.2-10.0 HA GLU 113 - QB ALA 61 far 0 100 0 - 7.6-10.5 HA ARG 66 - QB ALA 61 far 0 100 0 - 8.4-10.2 HA2 GLY 110 - QB ALA 61 far 0 89 0 - 8.4-14.2 HD3 PRO 112 - QB ALA 361 far 0 100 0 - 8.6-10.4 HA ARG 66 - QB ALA 361 far 0 100 0 - 9.8-12.3 HD2 PRO 97 - QB ALA 361 far 0 90 0 - 9.8-12.3 Violated in 0 structures by 0.00 A. Peak 1604 from c13no.peaks (3.97, 1.89, 19.36 ppm; 4.69 A increased from 4.42 A): 2 out of 11 assignments used, quality = 0.95: HA GLN 59 + QB ALA 61 OK 90 96 95 100 4.0-4.6 2215/882=71, 3.6/1671=57, 5.3/1605=51, 111/8146=38...(15) HA PHE 92 + QB ALA 61 OK 51 71 95 76 1.8-4.9 3228/8209=33, 3240/277=30, 3229/1597=20, 3242/3.6=17...(8) HA GLN 59 - QB ALA 361 far 12 96 13 - 4.3-6.6 HA GLN 91 - QB ALA 61 far 0 100 0 - 5.1-8.2 HA PRO 112 - QB ALA 61 far 0 96 0 - 5.6-7.9 HA PRO 112 - QB ALA 361 far 0 96 0 - 6.1-9.1 HA PHE 92 - QB ALA 361 far 0 71 0 - 8.1-9.6 HA ARG 46 - QB ALA 61 far 0 95 0 - 8.7-11.0 HB3 SER 111 - QB ALA 61 far 0 68 0 - 9.5-12.8 HA GLN 105 - QB ALA 61 far 0 99 0 - 9.5-11.8 QA GLY 121 - QB ALA 361 far 0 98 0 - 9.6-12.6 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 2 assignments used, quality = 0.31: HA PRO 58 + QB ALA 61 OK 31 100 43 73 2.3-5.0 875/882=30, 872/2.9=29, 110/8146=25, 5.3/1604=12...(6) HA PRO 58 - QB ALA 361 far 0 100 0 - 7.2-8.6 Violated in 12 structures by 0.69 A. Peak 1606 from c13no.peaks (2.33, 1.89, 19.36 ppm; 4.09 A): 0 out of 6 assignments used, quality = 0.00: HG3 GLU 60 + QB ALA 61 far 6 63 10 - 3.5-5.8 HB VAL 88 + QB ALA 61 far 0 100 0 - 4.9-8.9 QG GLU 99 + QB ALA 61 far 0 96 0 - 7.4-9.5 HB VAL 88 + QB ALA 361 far 0 100 0 - 7.8-9.4 HG3 GLU 60 + QB ALA 361 far 0 63 0 - 8.6-13.0 HB2 LEU 87 + QB ALA 61 far 0 100 0 - 9.7-12.3 Violated in 17 structures by 0.66 A. Peak 1607 from c13no.peaks (2.14, 1.89, 19.36 ppm; 3.58 A): 0 out of 10 assignments used, quality = 0.00: QG GLU 53 + QB ALA 61 far 5 96 5 - 3.4-5.6 HB2 GLU 60 + QB ALA 61 far 0 92 0 - 3.9-5.4 HB3 GLN 64 + QB ALA 61 far 0 100 0 - 6.5-8.0 HB2 GLU 60 + QB ALA 361 far 0 92 0 - 7.2-11.3 HB2 LEU 68 + QB ALA 61 far 0 78 0 - 7.7-11.1 QG GLU 90 + QB ALA 61 far 0 100 0 - 8.2-11.4 QB GLU 67 + QB ALA 61 far 0 85 0 - 8.6-10.4 QB GLU 114 + QB ALA 361 far 0 65 0 - 8.9-10.3 HB2 LEU 118 + QB ALA 61 far 0 83 0 - 9.8-11.1 QB GLU 114 + QB ALA 61 far 0 65 0 - 9.8-11.2 Violated in 17 structures by 0.38 A. Peak 1608 from c13no.peaks (2.22, 1.89, 19.36 ppm; 4.05 A): 0 out of 4 assignments used, quality = 0.00: HG3 PRO 58 + QB ALA 61 far 0 65 0 - 5.1-8.0 HG3 GLU 113 + QB ALA 361 far 0 100 0 - 5.5-7.1 HG3 PRO 58 + QB ALA 361 far 0 65 0 - 5.8-7.3 HG3 GLU 113 + QB ALA 61 far 0 100 0 - 9.5-11.6 Violated in 20 structures by 1.31 A. Peak 1609 from c13no.peaks (0.54, 0.90, 19.22 ppm; 2.93 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 96 + QG2 ILE 100 far 0 100 0 - 4.0-5.2 QD1 LEU 96 + QG2 ILE 400 far 0 100 0 - 9.6-10.9 Violated in 20 structures by 1.73 A. Peak 1610 from c13no.peaks (1.12, 0.90, 19.22 ppm; 3.07 A): 0 out of 2 assignments used, quality = 0.00: QG1 VAL 119 + QG2 ILE 100 far 2 63 3 - 3.0-4.4 QG1 VAL 119 + QG2 ILE 400 far 0 63 0 - 8.1-9.4 Violated in 20 structures by 0.87 A. Peak 1611 from c13no.peaks (1.57, 0.90, 19.22 ppm; 3.40 A increased from 3.20 A): 2 out of 4 assignments used, quality = 1.00: HG12 ILE 100 + QG2 ILE 100 OK 99 99 100 100 3.2-3.2 3.2=100 HB3 LEU 122 + QG2 ILE 100 OK 23 100 35 66 2.9-5.1 1327/1675=25, ~4005=15, 4.6/1302=13, 6.2/4039=9...(12) HB2 LEU 96 - QG2 ILE 100 far 0 65 0 - 5.6-6.4 HG12 ILE 100 - QG2 ILE 400 far 0 99 0 - 10.0-11.3 Violated in 0 structures by 0.00 A. Peak 1612 from c13no.peaks (2.03, 0.90, 19.22 ppm; 3.72 A increased from 3.51 A): 1 out of 11 assignments used, quality = 0.89: QB GLU 99 + QG2 ILE 100 OK 89 92 98 99 3.2-3.7 2.1/1613=62, 4.0/232=48, 2.5/2034=36, ~3457=32...(14) HB2 GLU 125 - QG2 ILE 100 far 0 63 0 - 5.2-10.1 HB3 PRO 97 - QG2 ILE 100 far 0 100 0 - 5.3-6.5 HB2 GLN 101 - QG2 ILE 100 far 0 68 0 - 5.5-5.8 HB2 GLU 125 - QG2 ILE 400 far 0 63 0 - 5.8-16.2 QB GLU 54 - QG2 ILE 100 far 0 95 0 - 6.6-9.7 HG3 GLN 101 - QG2 ILE 100 far 0 78 0 - 6.8-7.4 QB GLU 54 - QG2 ILE 400 far 0 95 0 - 7.5-9.0 HB3 GLU 60 - QG2 ILE 400 far 0 68 0 - 9.0-11.0 HB3 PRO 97 - QG2 ILE 400 far 0 100 0 - 9.5-11.2 QB GLU 99 - QG2 ILE 400 far 0 92 0 - 9.6-11.2 Violated in 0 structures by 0.00 A. Peak 1613 from c13no.peaks (2.33, 0.90, 19.22 ppm; 4.03 A): 1 out of 8 assignments used, quality = 0.95: QG GLU 99 + QG2 ILE 100 OK 95 96 100 100 1.9-3.0 2.1/1612=78, 3457/2.1=51, 3475/3.2=49, 3450/232=49...(12) QG GLU 125 - QG2 ILE 100 far 0 78 0 - 5.2-9.2 HB2 PRO 126 - QG2 ILE 100 far 0 93 0 - 6.3-13.7 QG GLU 125 - QG2 ILE 400 far 0 78 0 - 6.7-14.9 QB GLN 107 - QG2 ILE 100 far 0 65 0 - 7.6-10.0 QG GLU 99 - QG2 ILE 400 far 0 96 0 - 8.8-10.5 HG3 GLU 60 - QG2 ILE 400 far 0 63 0 - 9.4-12.4 HB2 PRO 126 - QG2 ILE 400 far 0 93 0 - 9.5-19.1 Violated in 0 structures by 0.00 A. Peak 1614 from c13no.peaks (3.24, 0.90, 19.22 ppm; 4.41 A increased from 3.92 A): 1 out of 5 assignments used, quality = 1.00: HD3 PRO 97 + QG2 ILE 100 OK 100 100 100 100 3.7-4.3 2728/3.0=81, 3459/2.1=67, 240/232=55, 3478/3.2=51...(22) QD ARG 103 - QG2 ILE 100 far 12 100 13 - 3.6-6.5 QD ARG 124 - QG2 ILE 100 far 0 87 0 - 5.2-8.4 QD ARG 124 - QG2 ILE 400 far 0 87 0 - 5.9-12.4 HD3 PRO 97 - QG2 ILE 400 far 0 100 0 - 9.2-10.4 Violated in 0 structures by 0.00 A. Peak 1615 from c13no.peaks (3.52, 0.90, 19.22 ppm; 3.89 A): 0 out of 0 assignments used, quality = 0.00: Peak 1616 from c13no.peaks (3.80, 0.90, 19.22 ppm; 4.10 A): 0 out of 8 assignments used, quality = 0.00: HD2 PRO 97 + QG2 ILE 100 far 0 81 0 - 4.8-5.6 HD3 PRO 58 + QG2 ILE 400 far 0 87 0 - 5.3-6.4 HA VAL 104 + QG2 ILE 100 far 0 100 0 - 5.9-7.6 HD2 PRO 126 + QG2 ILE 100 far 0 71 0 - 5.9-11.0 HD3 PRO 58 + QG2 ILE 100 far 0 87 0 - 8.1-9.7 HD2 PRO 97 + QG2 ILE 400 far 0 81 0 - 8.7-9.9 HD2 PRO 126 + QG2 ILE 400 far 0 71 0 - 8.9-17.3 HA3 GLY 94 + QG2 ILE 100 far 0 98 0 - 9.2-9.9 Violated in 20 structures by 0.64 A. Peak 1617 from c13no.peaks (4.02, 0.90, 19.22 ppm; 3.16 A): 1 out of 1 assignment used, quality = 0.97: HA ILE 100 + QG2 ILE 100 OK 97 97 100 100 2.0-2.3 3.2=97, 3.0/232=50, 2734/3.2=37, 3482/3.2=36...(23) Violated in 0 structures by 0.00 A. Peak 1618 from c13no.peaks (0.28, 1.25, 18.25 ppm; 3.44 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 62 + QB ALA 116 far 0 99 0 - 4.3-6.2 QD2 LEU 62 + QB ALA 416 far 0 99 0 - 4.9-6.9 Violated in 20 structures by 1.68 A. Peak 1619 from c13no.peaks (0.49, 1.25, 18.25 ppm; 3.07 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 62 + QB ALA 116 far 0 99 0 - 3.5-4.4 QD1 LEU 62 + QB ALA 416 far 0 99 0 - 4.4-5.9 Violated in 20 structures by 0.71 A. Peak 1620 from c13no.peaks (2.08, 1.25, 18.25 ppm; 3.43 A increased from 3.23 A): 1 out of 13 assignments used, quality = 0.50: QB GLN 59 + QB ALA 416 OK 50 57 88 99 1.3-3.8 2.5/2206=40, 3.2/840=38, 3.9/850=37, 3.9/856=36...(25) HB3 PRO 58 - QB ALA 416 far 0 100 0 - 3.6-4.6 HB2 PRO 112 - QB ALA 116 far 0 87 0 - 3.6-5.3 HB3 PRO 58 - QB ALA 116 far 0 100 0 - 3.8-6.1 QB GLN 59 - QB ALA 116 far 0 57 0 - 4.2-8.1 HG2 PRO 109 - QB ALA 116 far 0 68 0 - 7.0-7.9 HG3 GLN 101 - QB ALA 116 far 0 65 0 - 7.2-9.7 HG3 PRO 97 - QB ALA 416 far 0 83 0 - 7.4-8.6 HB2 GLN 101 - QB ALA 116 far 0 76 0 - 7.6-8.9 HB2 PRO 112 - QB ALA 416 far 0 87 0 - 8.4-9.9 HG3 PRO 97 - QB ALA 116 far 0 83 0 - 8.5-10.0 HB2 GLN 101 - QB ALA 416 far 0 76 0 - 9.1-10.0 QB GLN 105 - QB ALA 116 far 0 92 0 - 9.4-10.9 Violated in 3 structures by 0.05 A. Peak 1621 from c13no.peaks (2.24, 1.25, 18.25 ppm; 3.94 A increased from 3.50 A): 1 out of 9 assignments used, quality = 0.80: HG2 PRO 58 + QB ALA 416 OK 80 89 90 100 2.3-4.0 2.3/8257=66, 2.3/1623=60, 2.3/8262=56, ~8252=43...(21) HB VAL 119 - QB ALA 116 poor 15 68 23 - 3.6-5.5 HG3 GLU 113 - QB ALA 116 far 0 83 0 - 4.8-5.9 HG2 PRO 58 - QB ALA 116 far 0 89 0 - 5.1-6.4 HG3 GLU 114 - QB ALA 116 far 0 68 0 - 5.8-6.4 QG GLU 54 - QB ALA 416 far 0 83 0 - 7.3-8.3 HB VAL 119 - QB ALA 416 far 0 68 0 - 8.7-9.6 HB2 LEU 89 - QB ALA 116 far 0 78 0 - 8.7-10.7 QG GLU 54 - QB ALA 116 far 0 83 0 - 9.5-12.4 Violated in 2 structures by 0.00 A. Peak 1622 from c13no.peaks (2.42, 1.25, 18.25 ppm; 4.48 A increased from 3.59 A): 2 out of 6 assignments used, quality = 0.92: HG2 GLU 60 + QB ALA 416 OK 78 87 90 100 1.8-4.6 1.8/8138=98, 3.0/8137=49, 1290/1294=31, 7.0/1620=26...(10) HG3 GLN 59 + QB ALA 416 OK 65 71 93 100 3.3-4.7 2.5/1620=88, 1.8/2206=74, 3.5/850=68, 3.5/856=67...(20) HG3 GLN 59 - QB ALA 116 far 9 71 13 - 4.1-7.4 QG GLN 107 - QB ALA 116 far 0 93 0 - 7.8-10.1 HG2 GLU 60 - QB ALA 116 far 0 87 0 - 8.0-12.0 QG GLN 105 - QB ALA 116 far 0 73 0 - 9.4-11.1 Violated in 0 structures by 0.00 A. Peak 1623 from c13no.peaks (3.81, 1.25, 18.25 ppm; 3.20 A): 2 out of 13 assignments used, quality = 0.99: HD3 PRO 58 + QB ALA 416 OK 98 100 100 98 1.7-2.4 2.3/1621=45, 3.0/8257=38, 3.0/8262=31, 834/840=27...(17) HA GLU 113 + QB ALA 116 OK 39 92 50 85 2.7-3.8 3842=49, 2.9/1663=21, 3824/2.9=18, 567/1285=17...(8) HA GLU 54 - QB ALA 416 far 0 87 0 - 6.1-7.4 HD2 PRO 97 - QB ALA 416 far 0 100 0 - 6.3-7.1 HD3 PRO 112 - QB ALA 116 far 0 99 0 - 6.3-7.8 HD3 PRO 58 - QB ALA 116 far 0 100 0 - 7.0-8.3 HD2 PRO 97 - QB ALA 116 far 0 100 0 - 7.1-8.8 HA VAL 104 - QB ALA 116 far 0 90 0 - 7.6-8.7 HA3 GLY 94 - QB ALA 116 far 0 71 0 - 8.1-9.7 HA3 GLY 94 - QB ALA 416 far 0 71 0 - 9.1-10.3 HA2 GLY 110 - QB ALA 116 far 0 99 0 - 9.3-10.6 HA GLU 113 - QB ALA 416 far 0 92 0 - 9.6-11.7 HA GLU 54 - QB ALA 116 far 0 87 0 - 9.9-12.8 Violated in 0 structures by 0.00 A. Peak 1624 from c13no.peaks (4.23, 1.25, 18.25 ppm; 3.97 A): 3 out of 8 assignments used, quality = 1.00: HA GLU 60 + QB ALA 416 OK 97 99 100 98 2.1-3.8 3.7/8138=59, 3.0/8137=42, 5.1/1620=38, 3.7/1622=24...(16) HA ALA 117 + QB ALA 116 OK 95 96 100 99 3.6-3.8 2075=86, 3.0/1294=75, ~533=29, ~631=29...(7) HA2 GLY 57 + QB ALA 416 OK 77 81 100 96 1.4-2.2 3.7/1623=43, 4.8/1625=33, 831/840=32, 845/850=32...(11) HA THR 56 - QB ALA 416 poor 15 73 35 57 3.4-4.9 2108/8138=25, 3.6/1658=23, 7.1/1623=12, 8.3/1625=11 HA GLU 53 - QB ALA 416 far 0 100 0 - 6.6-7.1 HA GLU 60 - QB ALA 116 far 0 99 0 - 8.5-10.7 HA2 GLY 57 - QB ALA 116 far 0 81 0 - 8.5-9.8 HA GLU 53 - QB ALA 116 far 0 100 0 - 9.8-12.2 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 2 assignments used, quality = 1.00: HA PRO 58 + QB ALA 416 OK 100 100 100 100 3.4-4.0 2.3/8257=84, 2.3/8262=76, 3.8/1621=64, 3.5/840=64...(19) HA PRO 58 - QB ALA 116 far 0 100 0 - 5.3-6.9 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 4 assignments used, quality = 0.00: HB2 LYS 80 + QB ALA 343 far 0 99 0 - 6.9-8.8 QB ARG 66 + QB ALA 43 far 0 100 0 - 7.6-9.2 HG2 GLN 91 + QB ALA 43 far 0 63 0 - 8.2-9.9 QB ARG 66 + QB ALA 343 far 0 100 0 - 9.4-10.3 Violated in 20 structures by 2.99 A. Peak 1627 from c13no.peaks (1.95, 1.61, 18.28 ppm; 3.76 A): 0 out of 4 assignments used, quality = 0.00: QB ARG 46 + QB ALA 43 far 0 73 0 - 4.5-5.2 HB2 LEU 65 + QB ALA 43 far 0 100 0 - 7.3-8.4 HB3 GLU 81 + QB ALA 343 far 0 98 0 - 8.3-10.4 HB2 ARG 74 + QB ALA 43 far 0 65 0 - 10.0-10.8 Violated in 20 structures by 1.21 A. Peak 1628 from c13no.peaks (2.13, 1.61, 18.28 ppm; 3.46 A): 0 out of 7 assignments used, quality = 0.00: QB GLN 71 + QB ALA 43 far 10 97 10 - 3.4-4.9 HG3 PRO 40 + QB ALA 43 far 0 85 0 - 6.0-6.8 QB GLU 67 + QB ALA 43 far 0 99 0 - 6.8-7.8 QG GLU 90 + QB ALA 43 far 0 97 0 - 7.3-11.6 HB3 GLN 64 + QB ALA 43 far 0 97 0 - 7.9-9.9 HG3 MET 83 + QB ALA 43 far 0 83 0 - 8.6-11.5 QB GLU 85 + QB ALA 343 far 0 99 0 - 9.1-11.2 Violated in 19 structures by 0.63 A. Peak 1629 from c13no.peaks (2.75, 1.61, 18.28 ppm; 3.98 A increased from 3.54 A): 3 out of 4 assignments used, quality = 0.97: HA ARG 44 + QB ALA 43 OK 92 93 100 99 3.6-3.8 3.0/716=71, 4.8=56, ~123=28, ~121=28...(14) QB PRO 40 + QB ALA 43 OK 51 97 55 96 3.6-4.4 2.2/1631=68, 695/2.9=43, 1567/1651=38, ~740=32...(9) HB3 TRP 72 + QB ALA 43 OK 30 90 35 95 3.3-4.4 2633=66, 1.8/2635=55, 3.9/1651=48, 5.3/258=26 HG2 GLN 64 - QB ALA 43 far 0 81 0 - 9.4-11.6 Violated in 0 structures by 0.00 A. Peak 1630 from c13no.peaks (3.29, 1.61, 18.28 ppm; 4.13 A): 2 out of 2 assignments used, quality = 0.81: HB2 TRP 72 + QB ALA 43 OK 61 65 100 94 3.0-3.5 1.8/2633=69, 3.9/1651=51, 2635=43, 5.3/258=28 HB2 PHE 47 + QB ALA 43 OK 51 81 95 67 3.4-4.2 1810/4.8=29, 674/678=21, 7.0/1653=18, 712/716=16 Violated in 0 structures by 0.00 A. Peak 1631 from c13no.peaks (4.71, 1.61, 18.28 ppm; 4.06 A increased from 3.42 A): 1 out of 1 assignment used, quality = 0.83: HA PRO 40 + QB ALA 43 OK 83 96 100 87 2.7-4.0 740/2.9=56, 51/1651=41, ~695=30, 2.2/1629=21 Violated in 0 structures by 0.00 A. Peak 1632 from c13no.peaks (4.90, 1.61, 18.28 ppm; 3.24 A): 0 out of 1 assignment used, quality = 0.00: HA TRP 72 + QB ALA 43 far 0 93 0 - 4.9-5.6 Violated in 20 structures by 2.16 A. Peak 1633 from c13no.peaks (0.97, 1.61, 18.28 ppm; 4.65 A increased from 3.91 A): 1 out of 3 assignments used, quality = 0.87: QD2 LEU 68 + QB ALA 43 OK 87 100 100 87 3.7-4.7 1582/2.1=65, 2532/1653=34, 2533/678=18, 2505/9.0=14...(6) HG LEU 65 - QB ALA 43 far 0 99 0 - 9.1-9.9 Violated in 1 structures by 0.00 A. Peak 1634 from c13no.peaks (1.77, 1.77, 15.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE MET 83 + QE MET 83 OK 100 100 - 100 Peak 1635 from c13no.peaks (0.28, 1.77, 15.66 ppm; 3.11 A): 1 out of 4 assignments used, quality = 0.25: QD1 LEU 73 + QE MET 83 OK 25 100 25 98 1.7-4.4 1921=83, 2.1/1912=26, 4.1/2648=21, 3.1/1897=15...(20) ?HB3 LEU 73 - QE MET 83 far 2 39 5 - 3.0-5.4 QD1 LEU 73 - QE MET 383 far 0 100 0 - 3.8-5.7 Violated in 16 structures by 0.73 A. Peak 1636 from c13no.peaks (0.74, 1.77, 15.66 ppm; 2.57 A): 0 out of 9 assignments used, quality = 0.00: QD1 LEU 84 + QE MET 83 far 10 100 10 - 2.4-5.1 QD1 LEU 87 + QE MET 83 far 0 100 0 - 3.6-6.8 QD1 LEU 84 + QE MET 383 far 0 100 0 - 6.2-8.6 QD1 LEU 87 + QE MET 383 far 0 100 0 - 6.3-8.2 QD1 LEU 65 + QE MET 83 far 0 95 0 - 9.3-11.7 QD1 LEU 65 + QE MET 383 far 0 95 0 - 9.7-12.1 QD2 LEU 89 + QE MET 83 far 0 100 0 - 10.0-11.6 Violated in 20 structures by 0.93 A. Peak 1637 from c13no.peaks (2.60, 1.77, 15.66 ppm; 3.43 A): 1 out of 5 assignments used, quality = 1.00: HG2 MET 83 + QE MET 83 OK 100 100 100 100 2.0-3.4 3.3=100 HB2 CYS 69 - QE MET 83 far 0 100 0 - 7.2-10.2 HD3 ARG 44 - QE MET 83 far 0 98 0 - 8.2-11.8 HB2 CYS 69 - QE MET 383 far 0 100 0 - 9.3-11.6 HG2 MET 83 - QE MET 383 far 0 100 0 - 9.4-11.8 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 - 3.3-5.4 HB VAL 77 + QE MET 383 far 0 99 0 - 7.2-9.3 Violated in 20 structures by 1.53 A. Peak 1639 from c13no.peaks (3.78, 1.77, 15.66 ppm; 3.00 A): 0 out of 6 assignments used, quality = 0.00: HA LYS 80 + QE MET 83 poor 20 98 20 - 1.9-4.8 HA LEU 84 + QE MET 83 far 0 87 0 - 4.6-6.8 HA LEU 84 + QE MET 383 far 0 87 0 - 8.4-10.6 HA ARG 66 + QE MET 383 far 0 85 0 - 8.7-11.0 HA ARG 66 + QE MET 83 far 0 85 0 - 9.1-11.2 HA LYS 80 + QE MET 383 far 0 98 0 - 9.4-10.9 Violated in 17 structures by 0.62 A. Peak 1640 from c13no.peaks (3.66, 1.77, 15.66 ppm; 3.56 A): 0 out of 1 assignment used, quality = 0.00: HA MET 83 + QE MET 83 far 0 100 0 - 3.8-4.8 Violated in 20 structures by 0.83 A. Peak 1641 from c13no.peaks (3.21, 1.77, 15.66 ppm; 3.98 A): 3 out of 9 assignments used, quality = 0.83: HA LEU 73 + QE MET 83 OK 58 60 98 99 1.7-3.9 3.0/8128=57, 4.1/1635=56, 2648=36, 4.3/1912=35...(16) QD ARG 74 + QE MET 83 OK 48 97 78 65 2.1-5.1 6.6/2648=19, 7.0/1643=18, 5.1/996=18, 8.3/1912=11...(8) HD3 PRO 75 + QE MET 83 OK 24 63 45 85 2.8-5.1 3.6/1643=56, 4.8/996=19, 6.7/2648=19, 6.9/1921=19...(9) HD2 ARG 70 - QE MET 383 poor 12 78 30 51 2.5-5.9 1066/6.2=20, 1922/1921=16, 2606/996=8, 1914/1912=6...(8) HD3 PRO 75 - QE MET 383 far 0 63 0 - 4.1-6.6 QD ARG 74 - QE MET 383 far 0 97 0 - 5.2-8.1 HD2 ARG 70 - QE MET 83 far 0 78 0 - 6.2-9.5 HD2 ARG 44 - QE MET 83 far 0 76 0 - 7.6-10.5 HA LEU 73 - QE MET 383 far 0 60 0 - 7.9-10.0 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 2 assignments used, quality = 0.77: HD2 ARG 78 + QE MET 83 OK 77 92 85 99 3.0-5.0 3.5/1645=85, 2835/1647=42, 3.5/277=32, 2839/1034=21...(13) HD3 ARG 66 - QE MET 383 far 0 97 0 - 7.7-11.4 Violated in 3 structures by 0.04 A. Peak 1643 from c13no.peaks (4.36, 1.77, 15.66 ppm; 3.63 A): 1 out of 2 assignments used, quality = 0.74: HA PRO 75 + QE MET 83 OK 74 99 98 77 1.7-3.7 2714/1647=41, 2676/1645=19, 6.4/1018=12, 5.9/996=11...(11) HA PRO 75 - QE MET 383 far 0 99 0 - 7.5-9.0 Violated in 2 structures by 0.02 A. Peak 1644 from c13no.peaks (4.45, 1.77, 15.66 ppm; 4.94 A increased from 4.39 A): 3 out of 5 assignments used, quality = 0.97: HA SER 79 + QE MET 83 OK 89 100 90 99 3.7-5.4 4.8/8127=68, 3.6/1650=54, 5.8/1645=53, 5.7/1647=50...(12) HB2 SER 79 + QE MET 83 OK 60 100 63 96 3.5-5.5 4.5/1650=46, 6.2/8127=46, 3.7/1034=41, 7.1/1647=32...(10) HA VAL 77 + QE MET 83 OK 23 76 30 99 4.4-6.3 3.6/1647=80, 2.9/1018=52, 6.1/1645=48, 3.2/1730=41...(11) HA VAL 77 - QE MET 383 far 0 76 0 - 8.1-9.6 HA GLU 41 - QE MET 83 far 0 87 0 - 9.2-12.1 Violated in 0 structures by 0.00 A. Peak 1645 from c13no.peaks (1.53, 1.77, 15.66 ppm; 2.84 A): 1 out of 6 assignments used, quality = 0.73: HB3 ARG 78 + QE MET 83 OK 73 100 85 86 1.7-3.2 1026/1647=25, 3.5/1642=20, 2822=18, 1.8/277=17...(15) HG3 ARG 70 - QE MET 383 far 0 100 0 - 3.9-6.4 HG3 ARG 70 - QE MET 83 far 0 100 0 - 6.4-8.4 HB3 ARG 78 - QE MET 383 far 0 100 0 - 9.5-11.6 Violated in 2 structures by 0.02 A. Peak 1646 from c13no.peaks (7.86, 1.77, 15.66 ppm; 4.61 A): 0 out of 4 assignments used, quality = 0.00: H GLN 82 + QE MET 83 far 5 92 5 - 4.4-6.2 H GLU 85 + QE MET 83 far 0 99 0 - 5.6-7.3 HE21 GLN 71 + QE MET 383 far 0 100 0 - 7.6-10.4 H ALA 43 + QE MET 83 far 0 99 0 - 9.9-12.5 Violated in 18 structures by 0.63 A. Peak 1647 from c13no.peaks (8.04, 1.77, 15.66 ppm; 3.59 A): 1 out of 4 assignments used, quality = 0.78: H ARG 78 + QE MET 83 OK 78 87 93 98 2.0-3.8 1025=57, 1026/1645=51, 2714/1643=39, 295/1018=25...(14) H LEU 84 - QE MET 83 poor 20 100 20 - 3.1-5.5 H ARG 78 - QE MET 383 far 0 87 0 - 8.4-9.9 H LEU 84 - QE MET 383 far 0 100 0 - 9.3-11.3 Violated in 2 structures by 0.03 A. Peak 1648 from c13no.peaks (8.26, 1.77, 15.66 ppm; 4.74 A increased from 3.79 A): 1 out of 1 assignment used, quality = 0.79: H MET 83 + QE MET 83 OK 79 93 85 100 3.4-5.0 3.8/8124=74, 1068/3.3=68, 3.0/8130=66, 2981/3.3=63...(13) Violated in 3 structures by 0.03 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 2 100 3 - 4.8-7.1 Violated in 20 structures by 1.53 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 = 0.75: H LYS 80 + QE MET 83 OK 75 81 93 100 3.2-5.7 2.9/8127=99, 4.6/1034=39, 7.5/1645=37, 3.6/1644=37...(10) Violated in 3 structures by 0.02 A. Peak 1651 from c13no.peaks (7.19, 1.61, 18.28 ppm; 4.02 A increased from 3.78 A): 1 out of 3 assignments used, quality = 0.93: HD1 TRP 72 + QB ALA 43 OK 93 98 95 100 3.0-4.0 223=93, 54/716=44, 3.9/2633=44, 2.6/258=43...(11) HZ PHE 47 - QB ALA 43 far 0 99 0 - 7.3-7.8 H LEU 86 - QB ALA 43 far 0 100 0 - 9.4-11.1 Violated in 0 structures by 0.00 A. Peak 1652 from c13no.peaks (7.35, 1.61, 18.28 ppm; 3.80 A): 0 out of 3 assignments used, quality = 0.00: HZ2 TRP 72 + QB ALA 43 far 0 97 0 - 5.3-6.4 H TRP 72 + QB ALA 43 far 0 98 0 - 5.3-5.8 QE PHE 47 + QB ALA 43 far 0 93 0 - 5.9-6.3 Violated in 20 structures by 1.13 A. Peak 1653 from c13no.peaks (7.57, 1.61, 18.28 ppm; 5.05 A increased from 4.49 A): 1 out of 2 assignments used, quality = 0.65: H ARG 46 + QB ALA 43 OK 65 65 100 100 4.7-5.1 ~1584=49, 1576/2.1=49, 2532/1633=43, 127/3.6=41...(17) H LEU 87 - QB ALA 43 far 0 100 0 - 8.6-9.7 Violated in 3 structures by 0.01 A. Peak 1654 from c13no.peaks (7.86, 1.61, 18.28 ppm; 2.92 A): 1 out of 5 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 0 100 0 - 3.5-5.1 H ALA 42 - QB ALA 43 far 0 97 0 - 4.1-4.5 H GLU 85 - QB ALA 343 far 0 99 0 - 8.9-11.1 H GLN 82 - QB ALA 343 far 0 92 0 - 10.0-12.0 Violated in 0 structures by 0.00 A. Peak 1655 from c13no.peaks (8.44, 1.61, 18.28 ppm; 3.53 A): 1 out of 1 assignment used, quality = 0.97: H ARG 44 + QB ALA 43 OK 97 97 100 100 2.3-2.6 716=100, 121/2.9=54, 54/1651=29, 3.0/1629=25...(15) Violated in 0 structures by 0.00 A. Peak 1656 from c13no.peaks (6.91, 1.25, 18.25 ppm; 3.59 A): 2 out of 10 assignments used, quality = 1.00: HE22 GLN 59 + QB ALA 416 OK 100 100 100 100 1.5-2.1 856=83, 1.7/850=69, 3.9/1620=44, ~844=35...(23) HZ PHE 92 + QB ALA 116 OK 56 76 78 96 1.4-3.8 176=57, 2.2/162=54, 117/2.1=37, ~964=22...(13) QD PHE 92 - QB ALA 116 far 10 100 10 - 3.5-4.7 HZ PHE 92 - QB ALA 416 far 0 76 0 - 5.6-8.0 HE22 GLN 59 - QB ALA 116 far 0 100 0 - 6.0-7.8 QD PHE 92 - QB ALA 416 far 0 100 0 - 6.1-7.8 H LEU 96 - QB ALA 116 far 0 83 0 - 6.6-8.3 H LEU 96 - QB ALA 416 far 0 83 0 - 6.7-7.8 HE22 GLN 107 - QB ALA 116 far 0 92 0 - 9.2-10.5 H PHE 50 - QB ALA 416 far 0 83 0 - 9.2-10.6 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 5 assignments used, quality = 0.78: QE PHE 92 + QB ALA 116 OK 78 78 100 100 1.7-3.7 2.2/176=73, 162=71, 3893/2.1=42, ~117=41...(17) QE PHE 92 - QB ALA 416 far 0 78 0 - 5.2-7.3 QD PHE 50 - QB ALA 416 far 0 100 0 - 5.6-6.6 HD2 HIS 51 - QB ALA 416 far 0 97 0 - 6.4-8.3 QD PHE 50 - QB ALA 116 far 0 100 0 - 8.4-10.2 Violated in 0 structures by 0.00 A. Peak 1658 from c13no.peaks (7.63, 1.25, 18.25 ppm; 4.17 A): 2 out of 10 assignments used, quality = 1.00: HE21 GLN 59 + QB ALA 416 OK 99 99 100 100 2.0-3.4 850=97, 1.7/856=84, 844/2.1=67, 3.9/1620=59...(19) H GLY 57 + QB ALA 416 OK 85 97 100 88 3.2-4.0 4.8/1623=35, 5.8/1625=28, 6.8/1621=22, 7.1/8257=20...(10) HE21 GLN 64 - QB ALA 416 far 0 68 0 - 5.1-6.8 H ALA 95 - QB ALA 116 far 0 96 0 - 5.9-7.5 HE21 GLN 59 - QB ALA 116 far 0 99 0 - 5.9-8.6 H ALA 95 - QB ALA 416 far 0 96 0 - 7.2-8.4 H LEU 122 - QB ALA 116 far 0 85 0 - 7.5-8.5 HE21 GLN 101 - QB ALA 116 far 0 100 0 - 8.2-9.5 HE21 GLN 101 - QB ALA 416 far 0 100 0 - 8.8-12.2 H GLY 57 - QB ALA 116 far 0 97 0 - 9.5-11.0 Violated in 0 structures by 0.00 A. Peak 1659 from c13no.peaks (7.77, 1.25, 18.25 ppm; 3.16 A): 1 out of 6 assignments used, quality = 0.94: H ALA 117 + QB ALA 116 OK 94 95 100 99 2.3-2.8 1294=94, 533/2.9=48, 3.0/2075=34, 1695/4.5=31...(13) H ALA 61 - QB ALA 416 poor 18 90 20 - 3.1-4.1 H ALA 61 - QB ALA 116 far 0 90 0 - 6.7-8.6 H GLY 94 - QB ALA 116 far 0 100 0 - 7.7-8.7 H GLY 94 - QB ALA 416 far 0 100 0 - 9.0-10.3 H GLU 90 - QB ALA 116 far 0 68 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 1660 from c13no.peaks (7.91, 1.25, 18.25 ppm; 4.84 A increased from 3.87 A): 1 out of 2 assignments used, quality = 1.00: H VAL 119 + QB ALA 116 OK 100 100 100 100 4.2-4.8 584/2.1=93, 627/856=48, 531/6.2=44, 6.8/2075=31...(10) H GLN 91 - QB ALA 116 far 0 96 0 - 8.8-9.9 Violated in 1 structures by 0.00 A. Peak 1661 from c13no.peaks (8.12, 1.25, 18.25 ppm; 5.43 A increased from 4.82 A): 1 out of 5 assignments used, quality = 0.98: H LEU 62 + QB ALA 416 OK 98 100 100 98 4.3-5.4 875/1625=55, 161/840=51, 187/162=47, 2215/2197=43...(9) H GLN 64 - QB ALA 416 far 0 93 0 - 5.5-7.0 H LEU 62 - QB ALA 116 far 0 100 0 - 6.2-7.5 H LEU 93 - QB ALA 116 far 0 85 0 - 6.3-7.2 H LEU 93 - QB ALA 416 far 0 85 0 - 9.6-11.2 Violated in 0 structures by 0.00 A. Peak 1662 from c13no.peaks (8.51, 1.25, 18.25 ppm; 2.85 A): 2 out of 7 assignments used, quality = 1.00: H ALA 116 + QB ALA 116 OK 99 100 100 99 2.0-2.1 2.9=92, 533/1294=39, 982/4.6=21, 565/1285=20...(13) H GLN 59 + QB ALA 416 OK 70 92 80 95 1.6-3.1 3.2/1620=33, 840=29, 3.9/8257=23, 3.5/1625=20...(21) H GLN 59 - QB ALA 116 far 0 92 0 - 4.6-7.0 H GLN 101 - QB ALA 116 far 0 99 0 - 8.1-8.9 H LEU 89 - QB ALA 116 far 0 100 0 - 8.2-9.7 H ALA 116 - QB ALA 416 far 0 100 0 - 9.2-9.9 H GLN 101 - QB ALA 416 far 0 99 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 1663 from c13no.peaks (8.93, 1.25, 18.25 ppm; 5.32 A increased from 4.73 A): 1 out of 2 assignments used, quality = 1.00: H GLU 113 + QB ALA 116 OK 100 100 100 100 4.4-5.2 1271=97, 2.9/3842=85, 544/2.9=72, 564/1285=61...(11) H GLY 110 - QB ALA 116 far 0 96 0 - 7.9-9.3 Violated in 0 structures by 0.00 A. Peak 1664 from c13no.peaks (6.56, 1.89, 19.36 ppm; 3.37 A): 0 out of 2 assignments used, quality = 0.00: QE TYR 52 + QB ALA 61 far 0 76 0 - 5.0-7.2 QE TYR 52 + QB ALA 361 far 0 76 0 - 7.8-9.0 Violated in 20 structures by 2.50 A. Peak 1665 from c13no.peaks (6.84, 1.89, 19.36 ppm; 3.33 A): 0 out of 2 assignments used, quality = 0.00: QD TYR 52 + QB ALA 61 far 14 81 18 - 3.3-5.4 QD TYR 52 + QB ALA 361 far 0 81 0 - 7.3-8.7 Violated in 20 structures by 0.94 A. Peak 1666 from c13no.peaks (7.04, 1.89, 19.36 ppm; 4.00 A increased from 3.55 A): 1 out of 5 assignments used, quality = 0.78: QD PHE 50 + QB ALA 61 OK 78 78 100 99 2.8-3.9 277=75, ~71=47, ~2258=43, ~3663=41...(14) QE PHE 92 - QB ALA 61 far 10 100 10 - 4.0-5.7 HD2 HIS 51 - QB ALA 61 poor 6 98 28 24 3.6-5.0 7.7/1602=14, 8.1/277=11 QE PHE 92 - QB ALA 361 far 5 100 5 - 4.0-5.5 QD PHE 50 - QB ALA 361 far 0 78 0 - 8.8-10.4 Violated in 0 structures by 0.00 A. Peak 1667 from c13no.peaks (7.32, 1.89, 19.36 ppm; 3.46 A): 0 out of 2 assignments used, quality = 0.00: QE PHE 50 + QB ALA 61 far 2 68 3 - 3.5-4.4 QE PHE 50 + QB ALA 361 far 0 68 0 - 8.1-9.9 Violated in 20 structures by 0.64 A. Peak 1668 from c13no.peaks (7.37, 1.89, 19.36 ppm; 3.53 A): 0 out of 3 assignments used, quality = 0.00: QE PHE 47 + QB ALA 61 far 0 100 0 - 6.3-8.2 H ILE 100 + QB ALA 61 far 0 96 0 - 8.2-10.0 H GLU 67 + QB ALA 61 far 0 93 0 - 8.5-9.7 Violated in 20 structures by 3.31 A. Peak 1669 from c13no.peaks (7.81, 1.89, 19.36 ppm; 3.00 A): 1 out of 6 assignments used, quality = 0.89: H ALA 61 + QB ALA 61 OK 89 89 100 100 2.0-2.5 2.9=100 H ALA 61 - QB ALA 361 far 0 89 0 - 7.1-9.3 H GLU 114 - QB ALA 361 far 0 76 0 - 8.0-9.3 H LEU 118 - QB ALA 361 far 0 65 0 - 8.2-10.7 H GLU 114 - QB ALA 61 far 0 76 0 - 9.4-11.3 H LEU 118 - QB ALA 61 far 0 65 0 - 9.9-11.5 Violated in 0 structures by 0.00 A. Peak 1670 from c13no.peaks (8.12, 1.89, 19.36 ppm; 3.26 A): 1 out of 6 assignments used, quality = 1.00: H LEU 62 + QB ALA 61 OK 100 100 100 100 2.2-2.9 882=99, 177/2.9=55, 3.0/1603=31, 4.4/8209=26...(22) H LEU 93 - QB ALA 61 far 0 98 0 - 4.4-7.1 H GLN 64 - QB ALA 61 far 0 100 0 - 5.3-6.1 H LEU 62 - QB ALA 361 far 0 100 0 - 6.2-8.4 H GLN 64 - QB ALA 361 far 0 100 0 - 8.4-11.3 H LEU 93 - QB ALA 361 far 0 98 0 - 9.1-11.4 Violated in 0 structures by 0.00 A. Peak 1671 from c13no.peaks (8.59, 1.89, 19.36 ppm; 4.80 A increased from 4.04 A): 1 out of 4 assignments used, quality = 0.95: H GLU 60 + QB ALA 61 OK 95 95 100 100 4.2-4.7 172/2.9=88, 175/882=63, 2256/2.1=60, 5.8=58...(13) H GLU 60 - QB ALA 361 far 0 95 0 - 5.5-9.2 H CYS 69 - QB ALA 61 far 0 100 0 - 9.3-11.1 H GLN 105 - QB ALA 61 far 0 93 0 - 9.8-11.0 Violated in 1 structures by 0.00 A. Peak 1672 from c13no.peaks (8.47, 1.89, 19.36 ppm; 4.32 A): 0 out of 4 assignments used, quality = 0.00: H GLU 53 - QB ALA 61 poor 15 78 40 47 3.1-5.9 4.0/1602=44, 1775/1600=5 H GLN 59 - QB ALA 61 far 10 83 13 - 4.3-5.9 H GLN 59 - QB ALA 361 far 2 83 3 - 4.3-7.0 H GLN 101 - QB ALA 61 far 0 65 0 - 7.5-8.7 Violated in 7 structures by 0.03 A. Peak 1673 from c13no.peaks (6.92, 0.90, 19.22 ppm; 4.64 A): 0 out of 5 assignments used, quality = 0.00: HE22 GLN 59 + QG2 ILE 400 far 0 96 0 - 5.6-7.7 HE22 GLN 107 + QG2 ILE 100 far 0 68 0 - 6.2-8.5 H LEU 96 + QG2 ILE 100 far 0 98 0 - 7.6-7.9 QD PHE 92 + QG2 ILE 100 far 0 99 0 - 8.4-9.5 HE22 GLN 59 + QG2 ILE 100 far 0 96 0 - 8.9-11.8 Violated in 20 structures by 1.32 A. Peak 1674 from c13no.peaks (7.37, 0.90, 19.22 ppm; 3.85 A): 1 out of 2 assignments used, quality = 0.96: H ILE 100 + QG2 ILE 100 OK 96 96 100 100 2.5-3.2 232=94, 3.0/422=72, 3495/2.1=66, 237/3.2=64...(19) H ARG 103 - QG2 ILE 100 far 0 89 0 - 4.7-5.4 Violated in 0 structures by 0.00 A. Peak 1675 from c13no.peaks (7.64, 0.90, 19.22 ppm; 4.99 A): 1 out of 7 assignments used, quality = 0.83: H LEU 122 + QG2 ILE 100 OK 83 99 98 86 2.9-5.1 593/1302=35, 5.5/4039=31, 616/3946=24, 592/1676=19...(10) HE21 GLN 59 - QG2 ILE 400 far 0 83 0 - 5.5-6.9 H GLY 57 - QG2 ILE 400 far 0 78 0 - 7.0-9.2 HE21 GLN 101 - QG2 ILE 100 far 0 89 0 - 7.8-8.3 H GLY 57 - QG2 ILE 100 far 0 78 0 - 8.6-10.4 HE21 GLN 59 - QG2 ILE 100 far 0 83 0 - 9.0-11.9 H ALA 95 - QG2 ILE 100 far 0 73 0 - 9.2-9.9 Violated in 1 structures by 0.00 A. Peak 1676 from c13no.peaks (7.97, 0.90, 19.22 ppm; 5.50 A increased from 4.41 A): 3 out of 5 assignments used, quality = 0.88: H ARG 124 + QG2 ILE 100 OK 53 63 90 93 3.2-5.6 4.0/4039=48, 7.1/1675=37, 4.6/1302=33, 3.6/4021=28...(8) H GLY 121 + QG2 ILE 100 OK 52 99 60 88 4.6-6.3 592/1675=75, 621/3946=23, 8.3/4039=17, 7.9/1302=14 H VAL 104 + QG2 ILE 100 OK 49 99 55 91 4.6-6.2 737/1617=76, 738/6.1=52, 727/7.4=13, ~431=7 H ARG 124 - QG2 ILE 400 far 0 63 0 - 8.3-12.2 H ALA 115 - QG2 ILE 100 far 0 65 0 - 9.2-10.5 Violated in 0 structures by 0.00 A. Peak 1677 from c13no.peaks (8.51, 0.90, 19.22 ppm; 4.15 A increased from 3.91 A): 1 out of 6 assignments used, quality = 0.95: H GLN 101 + QG2 ILE 100 OK 95 95 100 100 3.8-4.1 4.4=85, 231/232=79, 3494/2.1=77, 3.6/422=69...(20) H GLY 127 - QG2 ILE 100 far 0 83 0 - 6.1-13.4 H GLN 59 - QG2 ILE 400 far 0 83 0 - 7.2-8.5 H ALA 116 - QG2 ILE 100 far 0 100 0 - 7.6-8.9 H GLN 59 - QG2 ILE 100 far 0 83 0 - 8.2-11.0 H GLY 127 - QG2 ILE 400 far 0 83 0 - 8.2-18.5 Violated in 1 structures by 0.00 A. Peak 1678 from c13no.peaks (0.28, 1.41, 18.89 ppm; 4.41 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 62 + QB ALA 115 far 5 100 5 - 4.3-6.6 QD2 LEU 62 + QB ALA 415 far 0 100 0 - 7.0-8.1 Violated in 20 structures by 1.22 A. Peak 1679 from c13no.peaks (0.52, 1.41, 18.89 ppm; 3.96 A): 1 out of 1 assignment used, quality = 0.78: QD1 LEU 96 + QB ALA 115 OK 78 81 100 96 1.7-2.7 3320=71, 165/180=47, 3591/1681=33, 148/1687=32...(8) Violated in 0 structures by 0.00 A. Peak 1680 from c13no.peaks (0.76, 1.41, 18.89 ppm; 2.89 A): 0 out of 3 assignments used, quality = 0.00: QD2 LEU 89 + QB ALA 115 far 0 65 0 - 4.2-5.7 QD1 LEU 65 + QB ALA 115 far 0 97 0 - 5.9-8.3 QD1 LEU 65 + QB ALA 415 far 0 97 0 - 7.5-9.0 Violated in 20 structures by 2.23 A. Peak 1681 from c13no.peaks (0.89, 1.41, 18.89 ppm; 3.16 A): 1 out of 10 assignments used, quality = 0.41: QQG VAL 104 + QB ALA 115 OK 41 78 100 52 1.9-3.2 3591/3320=27, 3580/180=17, 1.9/1684=11, 3579/1687=6...(6) QD2 LEU 118 - QB ALA 115 far 0 81 0 - 4.6-5.0 HB3 LEU 96 - QB ALA 115 far 0 68 0 - 4.6-5.9 QG1 VAL 88 - QB ALA 115 far 0 95 0 - 4.8-6.3 QD1 LEU 122 - QB ALA 115 far 0 71 0 - 5.0-7.4 QD1 ILE 100 - QB ALA 115 far 0 93 0 - 5.5-6.0 QG2 ILE 100 - QB ALA 115 far 0 99 0 - 6.4-7.5 QD2 LEU 122 - QB ALA 115 far 0 68 0 - 7.1-8.5 QG1 VAL 88 - QB ALA 415 far 0 95 0 - 8.3-9.7 QD1 ILE 100 - QB ALA 415 far 0 93 0 - 9.4-10.2 Violated in 1 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 = 0.85: HG3 PRO 109 + QB ALA 115 OK 85 100 85 100 2.3-3.8 2.3/1683=63, 1.8/1685=60, 3887/2.1=45, 2.3/1686=32...(16) HB2 LEU 62 - QB ALA 115 far 0 100 0 - 5.5-8.2 HG LEU 89 - QB ALA 115 far 0 89 0 - 6.0-8.7 HG3 ARG 103 - QB ALA 115 far 0 100 0 - 6.6-10.4 HB2 LEU 62 - QB ALA 415 far 0 100 0 - 7.3-10.2 HB2 ARG 108 - QB ALA 115 far 0 92 0 - 8.1-9.1 HG3 ARG 123 - QB ALA 115 far 0 100 0 - 9.3-12.1 Violated in 3 structures by 0.02 A. Peak 1683 from c13no.peaks (1.91, 1.41, 18.89 ppm; 3.70 A increased from 3.49 A): 1 out of 9 assignments used, quality = 0.64: HB3 PRO 109 + QB ALA 115 OK 64 73 88 100 2.1-3.8 2.3/1682=67, 3686=57, 2.3/1685=55, 1283/2.9=51...(13) HG LEU 118 - QB ALA 115 far 13 73 18 - 3.6-4.2 HB3 PRO 112 - QB ALA 115 far 7 100 8 - 3.7-5.1 HB2 LEU 93 - QB ALA 115 far 0 83 0 - 4.0-5.5 QB ALA 61 - QB ALA 115 far 0 89 0 - 5.3-6.6 HB3 GLU 113 - QB ALA 115 far 0 99 0 - 5.8-6.8 QB ALA 61 - QB ALA 415 far 0 89 0 - 7.0-8.3 HG LEU 122 - QB ALA 115 far 0 73 0 - 7.2-9.0 HB3 ARG 103 - QB ALA 115 far 0 99 0 - 7.6-9.3 Violated in 1 structures by 0.00 A. Peak 1684 from c13no.peaks (1.99, 1.41, 18.89 ppm; 4.15 A increased from 3.50 A): 3 out of 9 assignments used, quality = 0.95: HB2 PRO 109 + QB ALA 115 OK 87 100 88 100 3.1-4.4 1.8/1683=87, 2.3/1682=80, 2.3/1685=65, 3704/2.9=54...(16) HB VAL 104 + QB ALA 115 OK 45 60 78 96 2.8-4.7 1.9/1681=94, 3589/3320=29 HG LEU 93 + QB ALA 115 OK 35 100 45 79 3.4-5.7 3265/3320=32, ~3293=29, 2.1/3253=27, 3284/1687=22...(6) HB3 GLU 60 - QB ALA 415 far 5 97 5 - 4.1-7.1 HB2 GLU 113 - QB ALA 115 far 0 78 0 - 5.6-6.2 HB2 ARG 103 - QB ALA 115 far 0 100 0 - 7.1-8.8 QB ARG 123 - QB ALA 115 far 0 81 0 - 8.3-9.6 HB3 GLU 60 - QB ALA 115 far 0 97 0 - 9.6-12.7 QB GLU 54 - QB ALA 415 far 0 76 0 - 9.8-11.6 Violated in 0 structures by 0.00 A. Peak 1685 from c13no.peaks (2.12, 1.41, 18.89 ppm; 3.47 A): 2 out of 15 assignments used, quality = 0.97: HG2 PRO 109 + QB ALA 115 OK 96 97 100 99 2.3-3.3 1.8/1682=68, 2.3/1683=58, ~3887=31, 2.3/1686=29...(16) QB GLN 59 + QB ALA 415 OK 27 99 35 78 2.3-5.3 837/839=31, 976/982=20, 8137/4.7=15, 2212/864=14...(12) HB2 LEU 118 - QB ALA 115 far 0 100 0 - 3.9-5.0 QB GLU 114 - QB ALA 115 far 0 100 0 - 4.0-4.6 HB2 PRO 112 - QB ALA 115 far 0 85 0 - 4.1-4.8 HB2 GLU 60 - QB ALA 415 far 0 98 0 - 4.5-7.0 QB GLN 105 - QB ALA 115 far 0 78 0 - 5.7-7.2 QB GLN 59 - QB ALA 115 far 0 99 0 - 6.4-10.2 QG GLU 90 - QB ALA 115 far 0 76 0 - 7.1-8.5 HG3 PRO 97 - QB ALA 115 far 0 89 0 - 8.5-9.9 QB GLU 85 - QB ALA 115 far 0 99 0 - 8.6-10.7 QB GLU 67 - QB ALA 415 far 0 100 0 - 8.9-11.5 HB3 GLN 64 - QB ALA 415 far 0 73 0 - 9.0-11.2 HB2 GLU 60 - QB ALA 115 far 0 98 0 - 9.8-11.7 HB2 PRO 112 - QB ALA 415 far 0 85 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 1686 from c13no.peaks (3.65, 1.41, 18.89 ppm; 5.26 A increased from 4.43 A): 1 out of 1 assignment used, quality = 0.91: HD2 PRO 109 + QB ALA 115 OK 91 93 98 100 4.3-5.3 2.3/1682=98, 3.0/1683=92, 3674=89, 1.8/3671=80...(17) Violated in 4 structures by 0.01 A. Peak 1687 from c13no.peaks (6.92, 1.41, 18.89 ppm; 3.62 A): 2 out of 7 assignments used, quality = 0.92: QD PHE 92 + QB ALA 115 OK 90 100 93 97 2.0-3.7 2.2/180=66, 145=49, 148/3320=37, 3.8/178=32...(13) HE22 GLN 59 + QB ALA 415 OK 24 99 33 75 3.0-4.9 856/4.7=33, 3353/3320=23, 965/982=22, 164/839=18...(7) H LEU 96 - QB ALA 115 far 0 95 0 - 5.0-6.7 HE22 GLN 107 - QB ALA 115 far 0 78 0 - 6.6-8.3 QD PHE 92 - QB ALA 415 far 0 100 0 - 8.2-10.1 HE22 GLN 59 - QB ALA 115 far 0 99 0 - 8.7-10.7 H PHE 50 - QB ALA 115 far 0 65 0 - 9.4-11.2 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 5 assignments used, quality = 1.00: QE PHE 92 + QB ALA 115 OK 100 100 100 100 1.6-3.6 180=100, 2.2/1687=55, 2.2/178=45, 165/3320=40...(13) QE PHE 92 - QB ALA 415 far 0 100 0 - 7.6-9.6 QD PHE 50 - QB ALA 115 far 0 71 0 - 7.9-9.7 QD PHE 50 - QB ALA 415 far 0 71 0 - 8.0-9.3 HD2 HIS 51 - QB ALA 115 far 0 96 0 - 9.8-11.7 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): 2 out of 5 assignments used, quality = 0.98: H GLU 114 + QB ALA 115 OK 97 97 100 100 3.7-4.5 534/2.9=85, 535/1270=51, 1277/5.0=51, 5.7=48...(18) H LEU 118 + QB ALA 115 OK 34 92 38 98 4.3-4.9 3895/2.1=84, 574/1295=50, 1304/6.2=32, 7.7/1691=20...(10) H ALA 61 - QB ALA 415 far 0 60 0 - 6.4-7.9 H ALA 61 - QB ALA 115 far 0 60 0 - 7.9-9.1 H ARG 123 - QB ALA 115 far 0 93 0 - 8.9-10.0 Violated in 0 structures by 0.00 A. Peak 1690 from c13no.peaks (7.96, 1.41, 18.89 ppm; 3.07 A): 1 out of 3 assignments used, quality = 0.99: H ALA 115 + QB ALA 115 OK 99 99 100 100 2.1-2.2 2.9=100 H VAL 104 - QB ALA 115 far 0 97 0 - 5.6-6.5 H GLY 121 - QB ALA 115 far 0 97 0 - 7.7-8.7 Violated in 0 structures by 0.00 A. Peak 1691 from c13no.peaks (8.50, 1.41, 18.89 ppm; 3.39 A): 1 out of 5 assignments used, quality = 1.00: H ALA 116 + QB ALA 115 OK 100 100 100 100 2.0-2.4 982=100, 565/2.9=57, 533/1295=32, 964/180=26...(15) H GLN 59 - QB ALA 415 far 0 95 0 - 4.3-6.5 H LEU 89 - QB ALA 115 far 0 100 0 - 6.1-8.5 H GLN 101 - QB ALA 115 far 0 99 0 - 6.5-7.3 H GLN 59 - QB ALA 115 far 0 95 0 - 7.1-9.5 Violated in 0 structures by 0.00 A. Peak 1692 from c13no.peaks (8.94, 1.41, 18.89 ppm; 4.96 A): 2 out of 3 assignments used, quality = 1.00: H GLU 113 + QB ALA 115 OK 99 99 100 100 3.6-4.7 1270=96, 3.5/3742=81, 564/2.9=81, 544/982=60...(16) H GLY 110 + QB ALA 115 OK 77 90 85 100 2.9-5.2 4.0/1683=74, 537/1263=61, 5.0/1682=59, 1254/1685=56...(11) H VAL 88 - QB ALA 115 far 0 71 0 - 8.5-9.8 Violated in 0 structures by 0.00 A. Peak 1693 from c13no.peaks (8.51, 1.52, 18.31 ppm; 4.77 A increased from 3.81 A): 1 out of 13 assignments used, quality = 1.00: H ALA 116 + QB ALA 117 OK 100 100 100 100 4.4-4.7 533/1695=95, 5.8=56, ~2075=50, ~3897=50...(13) H GLN 59 - QB ALA 63 far 7 45 15 - 4.2-7.1 H ALA 116 - QB ALA 363 lone 4 63 53 12 4.1-5.6 3824/1696=5, 961/2225=4, 959/863=3 H LEU 89 - QB ALA 363 lone 0 64 73 1 3.2-5.5 H LEU 68 - QB ALA 63 far 0 64 0 - 6.0-7.4 H GLN 59 - QB ALA 417 far 0 81 0 - 6.5-8.0 H GLN 59 - QB ALA 363 far 0 45 0 - 6.6-9.2 H GLY 127 - QB ALA 117 far 0 81 0 - 8.2-17.0 H LEU 89 - QB ALA 63 far 0 64 0 - 8.6-9.9 H GLN 59 - QB ALA 117 far 0 81 0 - 9.5-11.9 H GLN 101 - QB ALA 117 far 0 93 0 - 9.8-10.7 H LEU 68 - QB ALA 363 far 0 64 0 - 9.8-11.8 H ALA 116 - QB ALA 63 far 0 63 0 - 9.9-11.4 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 6 assignments used, quality = 0.93: H LEU 118 + QB ALA 117 OK 93 97 100 96 2.1-2.9 1304=79, 574/1695=52, 1303/5.8=13, 3916/5.8=13...(12) H GLU 114 - QB ALA 363 far 0 55 0 - 3.9-5.6 H GLU 114 - QB ALA 117 far 0 93 0 - 4.4-5.4 H GLU 85 - QB ALA 363 far 0 31 0 - 7.2-9.6 H LEU 118 - QB ALA 363 far 0 59 0 - 7.7-9.2 HE21 GLN 71 - QB ALA 63 far 0 46 0 - 9.1-10.8 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 8 assignments used, quality = 0.97: H ALA 117 + QB ALA 117 OK 97 100 100 98 2.0-2.2 1296=91, 574/1694=35, 1294/4.5=18, 577/2062=17...(9) H ALA 61 - QB ALA 63 far 0 40 0 - 3.4-4.8 H GLU 90 - QB ALA 363 far 0 49 0 - 5.2-7.4 H ALA 117 - QB ALA 363 far 0 63 0 - 5.6-7.0 H ALA 61 - QB ALA 417 far 0 73 0 - 6.5-7.8 H ALA 61 - QB ALA 363 far 0 40 0 - 6.6-9.3 H GLY 94 - QB ALA 363 far 0 59 0 - 6.9-8.7 H GLY 94 - QB ALA 63 far 0 59 0 - 8.6-9.9 Violated in 0 structures by 0.00 A. Peak 1696 from c13no.peaks (3.82, 1.55, 18.36 ppm; 4.25 A): 2 out of 24 assignments used, quality = 0.65: HD3 PRO 112 + QB ALA 363 OK 42 97 100 43 3.2-4.2 ~897=30, 8.8/3841=11, 8202/8198=7 HA GLU 113 + QB ALA 363 OK 40 87 98 48 2.0-4.1 3.9/3841=44, 859/863=7 HA GLU 113 - QB ALA 117 far 4 49 8 - 4.1-5.6 HA GLU 54 - QB ALA 417 far 1 54 3 - 4.2-8.3 HD3 PRO 58 - QB ALA 417 far 0 64 0 - 5.2-6.3 HA ARG 66 - QB ALA 63 far 0 90 0 - 6.2-7.5 HA VAL 104 - QB ALA 117 far 0 48 0 - 6.4-7.6 HD3 PRO 58 - QB ALA 63 far 0 100 0 - 6.5-8.0 HA ARG 66 - QB ALA 363 far 0 90 0 - 7.3-9.5 QA GLY 128 - QB ALA 117 far 0 43 0 - 7.8-16.3 HA2 GLY 110 - QB ALA 363 far 0 100 0 - 8.1-9.4 HD2 PRO 97 - QB ALA 417 far 0 64 0 - 8.3-10.0 HA ARG 48 - QB ALA 63 far 0 87 0 - 8.7-10.0 HD3 PRO 112 - QB ALA 117 far 0 59 0 - 8.7-9.7 HA3 GLY 94 - QB ALA 363 far 0 63 0 - 8.8-10.6 HA ARG 48 - QB ALA 363 far 0 87 0 - 8.9-10.6 HA2 GLY 110 - QB ALA 117 far 0 64 0 - 9.0-10.7 HD2 PRO 126 - QB ALA 117 far 0 62 0 - 9.0-16.2 HA GLU 81 - QB ALA 363 far 0 89 0 - 9.0-11.6 HA GLU 113 - QB ALA 63 far 0 87 0 - 9.3-12.2 HD3 PRO 112 - QB ALA 63 far 0 97 0 - 9.3-11.0 HD3 PRO 58 - QB ALA 363 far 0 100 0 - 9.5-11.5 HA3 GLY 94 - QB ALA 63 far 0 63 0 - 9.7-10.9 HD2 PRO 97 - QB ALA 63 far 0 100 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 1697 from c13no.peaks (8.13, 1.55, 18.36 ppm; 2.97 A): 1 out of 10 assignments used, quality = 0.98: H GLN 64 + QB ALA 63 OK 98 99 100 98 1.6-2.2 911=88, 180/2.9=44, 2339/2326=25, 181/1698=24...(11) H LEU 62 - QB ALA 63 far 0 92 0 - 3.5-4.1 H LEU 93 - QB ALA 363 far 0 100 0 - 4.8-6.3 H LEU 62 - QB ALA 363 far 0 92 0 - 5.1-7.6 H GLN 64 - QB ALA 363 far 0 99 0 - 7.8-10.5 H GLN 64 - QB ALA 417 far 0 62 0 - 8.0-9.0 H LEU 62 - QB ALA 417 far 0 54 0 - 8.2-9.4 H LEU 93 - QB ALA 117 far 0 64 0 - 8.7-10.1 H LEU 93 - QB ALA 63 far 0 100 0 - 9.0-10.3 HE1 HIS 51 - QB ALA 417 far 0 41 0 - 9.4-11.0 Violated in 0 structures by 0.00 A. Peak 1698 from c13no.peaks (8.65, 1.55, 18.36 ppm; 4.50 A increased from 4.00 A): 1 out of 5 assignments used, quality = 0.81: H LEU 65 + QB ALA 63 OK 81 81 100 100 4.0-4.5 181/1697=84, 934=75, 202/2.9=52, 5.3/2321=44...(17) H ARG 66 - QB ALA 63 poor 15 68 23 - 4.4-5.6 H ARG 66 - QB ALA 363 far 0 68 0 - 6.5-8.7 H LEU 65 - QB ALA 363 far 0 81 0 - 7.1-10.0 H LEU 65 - QB ALA 417 far 0 45 0 - 10.0-11.2 Violated in 1 structures by 0.00 A. Peak 1699 from c13no.peaks (7.75, 1.55, 18.36 ppm; 2.64 A): 2 out of 11 assignments used, quality = 0.86: H ALA 63 + QB ALA 63 OK 67 73 100 91 2.1-2.3 2.9=73, 180/1697=30, 389/2225=15, 202/934=13...(11) H ALA 117 + QB ALA 117 OK 56 61 100 92 2.0-2.2 2.9=73, 574/3.6=29, 1294/4.5=19, 577/2062=18...(9) H GLU 90 - QB ALA 363 far 0 100 0 - 5.2-7.4 H ALA 117 - QB ALA 363 far 0 99 0 - 5.6-7.0 H ALA 63 - QB ALA 363 far 0 73 0 - 5.9-8.5 H HIS 51 - QB ALA 63 far 0 65 0 - 6.3-7.7 H GLY 94 - QB ALA 363 far 0 76 0 - 6.9-8.7 H HIS 51 - QB ALA 417 far 0 35 0 - 7.9-9.6 H ALA 63 - QB ALA 417 far 0 40 0 - 8.2-9.2 H GLY 94 - QB ALA 63 far 0 76 0 - 8.6-9.9 H HIS 51 - QB ALA 363 far 0 65 0 - 9.8-12.3 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 2.8-3.2 817=97, 153/2.9=49, 3.0/2106=42, 4.1/8150=36...(10) H HIS 51 - QB ALA 55 far 0 99 0 - 6.9-9.3 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 2.1-2.5 2.9=100 H GLU 54 - QB ALA 55 far 0 90 0 - 4.2-4.6 H GLU 53 - QB ALA 55 far 0 65 0 - 5.0-5.6 Violated in 0 structures by 0.00 A. Peak 1709 from c13no.peaks (1.96, 1.43, 19.52 ppm; 4.21 A increased from 3.54 A): 1 out of 8 assignments used, quality = 0.82: HB2 GLU 53 + QB ALA 55 OK 82 97 93 91 2.9-4.3 2096/1707=45, ~810=38, 2082/5.2=26, 6.5/2113=23...(10) HB3 GLU 125 - QB ALA 355 far 0 63 0 - 5.0-14.5 HB3 PRO 126 - QB ALA 355 far 0 87 0 - 5.2-18.0 QB ARG 123 - QB ALA 355 far 0 97 0 - 6.9-9.4 HG LEU 118 - QB ALA 355 far 0 60 0 - 7.4-9.6 HG LEU 122 - QB ALA 355 far 0 60 0 - 7.9-10.9 HB2 PRO 109 - QB ALA 355 far 0 65 0 - 8.6-12.2 HB3 PRO 98 - QB ALA 55 far 0 71 0 - 8.9-12.2 Violated in 3 structures by 0.02 A. Peak 1710 from c13no.peaks (2.14, 1.43, 19.52 ppm; 3.51 A): 0 out of 3 assignments used, quality = 0.00: QG GLU 53 + QB ALA 55 poor 20 99 20 - 2.8-4.8 HB2 GLU 60 + QB ALA 55 far 0 85 0 - 5.8-7.9 HB2 LEU 118 + QB ALA 355 far 0 73 0 - 8.4-10.4 Violated in 15 structures by 0.70 A. Peak 1711 from c13no.peaks (0.59, 1.61, 20.52 ppm; 5.11 A increased from 4.09 A): 1 out of 2 assignments used, quality = 0.88: QD2 LEU 65 + QB ALA 95 OK 88 99 93 96 3.0-5.0 2014/2012=55, 3229/3232=50, 2409/1728=42, 2369/1715=41...(7) QD2 LEU 65 - QB ALA 395 far 0 99 0 - 6.4-7.4 Violated in 0 structures by 0.00 A. Peak 1712 from c13no.peaks (0.76, 1.61, 20.52 ppm; 3.86 A): 0 out of 6 assignments used, quality = 0.00: QD1 LEU 65 + QB ALA 95 far 10 98 10 - 3.7-5.5 QD2 LEU 89 + QB ALA 95 far 0 71 0 - 6.3-7.6 QD1 LEU 65 + QB ALA 395 far 0 98 0 - 6.4-7.1 QD2 LEU 89 + QB ALA 395 far 0 71 0 - 7.8-10.3 QD1 LEU 87 + QB ALA 95 far 0 76 0 - 9.0-10.7 QD1 LEU 87 + QB ALA 395 far 0 76 0 - 9.8-11.8 Violated in 17 structures by 0.67 A. Peak 1713 from c13no.peaks (2.79, 1.61, 20.52 ppm; 3.70 A): 1 out of 4 assignments used, quality = 0.99: QB TYR 52 + QB ALA 95 OK 99 100 100 99 2.4-3.2 2059=61, 2.1/246=55, 2.5/1717=46, 791/1727=46...(13) QB TYR 52 - QB ALA 395 far 0 100 0 - 6.3-7.3 HB2 ASP 120 - QB ALA 395 far 0 92 0 - 8.1-10.3 HB2 ASP 120 - QB ALA 95 far 0 92 0 - 8.9-10.9 Violated in 0 structures by 0.00 A. Peak 1714 from c13no.peaks (3.27, 1.61, 20.52 ppm; 5.00 A increased from 4.71 A): 1 out of 4 assignments used, quality = 0.94: HB2 PHE 50 + QB ALA 95 OK 94 97 98 100 4.2-5.0 2012=97, 2014/1711=50, 4.6/787=46, 6.0/1718=44...(8) HB2 PHE 47 - QB ALA 95 far 0 100 0 - 9.4-10.7 HB2 PHE 50 - QB ALA 395 far 0 97 0 - 9.6-10.5 QD ARG 103 - QB ALA 95 far 0 68 0 - 9.7-12.6 Violated in 1 structures by 0.00 A. Peak 1715 from c13no.peaks (3.80, 1.61, 20.52 ppm; 4.36 A): 1 out of 15 assignments used, quality = 0.65: HA LEU 62 + QB ALA 95 OK 65 90 90 80 2.5-4.4 2369/8169=25, 1852/1721=22, 3.0/1726=22, 4.9/3310=22...(8) HA3 GLY 94 - QB ALA 95 far 0 98 0 - 4.8-5.0 HD3 PRO 58 - QB ALA 395 far 0 87 0 - 5.3-6.1 HD3 PRO 112 - QB ALA 95 far 0 98 0 - 5.4-7.5 HD3 PRO 58 - QB ALA 95 far 0 87 0 - 5.5-7.0 HD2 PRO 97 - QB ALA 95 far 0 81 0 - 5.6-6.2 HA GLU 113 - QB ALA 95 far 0 100 0 - 5.8-8.3 HA GLU 113 - QB ALA 395 far 0 100 0 - 6.0-7.7 HA LEU 62 - QB ALA 395 far 0 90 0 - 6.9-8.0 HA2 GLY 110 - QB ALA 95 far 0 78 0 - 8.1-11.6 HA ARG 66 - QB ALA 95 far 0 100 0 - 8.5-9.8 HA VAL 104 - QB ALA 95 far 0 100 0 - 8.6-10.2 HD3 PRO 112 - QB ALA 395 far 0 98 0 - 8.9-10.3 HD2 PRO 97 - QB ALA 395 far 0 81 0 - 9.2-10.2 HA ARG 66 - QB ALA 395 far 0 100 0 - 9.6-11.5 Violated in 1 structures by 0.00 A. Peak 1716 from c13no.peaks (4.02, 1.61, 20.52 ppm; 3.60 A): 1 out of 5 assignments used, quality = 0.61: HA PHE 92 + QB ALA 95 OK 61 63 100 97 1.9-2.7 3.7/1721=47, 3232=43, 3.0/1728=31, 5.6/1722=25...(15) HA GLU 90 - QB ALA 95 far 0 89 0 - 7.5-8.5 HA PHE 92 - QB ALA 395 far 0 63 0 - 7.6-8.4 HB3 SER 111 - QB ALA 95 far 0 65 0 - 8.3-9.9 HA ILE 100 - QB ALA 95 far 0 97 0 - 9.6-9.9 Violated in 0 structures by 0.00 A. Peak 1717 from c13no.peaks (4.12, 1.61, 20.52 ppm; 4.53 A increased from 4.26 A): 1 out of 10 assignments used, quality = 0.69: HA TYR 52 + QB ALA 95 OK 69 73 95 100 4.0-4.6 2.5/1713=85, 2.9/1727=71, 3.7/246=59, 5.3/1718=42...(7) HA ALA 63 - QB ALA 395 far 0 73 0 - 5.6-7.1 HA ALA 63 - QB ALA 95 far 0 73 0 - 5.7-7.3 HA PHE 50 - QB ALA 95 far 0 90 0 - 6.0-6.6 HD2 PRO 112 - QB ALA 95 far 0 99 0 - 6.5-8.2 HA GLN 64 - QB ALA 95 far 0 100 0 - 8.1-9.4 HA TYR 52 - QB ALA 395 far 0 73 0 - 8.2-9.0 HA GLN 64 - QB ALA 395 far 0 100 0 - 8.8-11.0 HD2 PRO 112 - QB ALA 395 far 0 99 0 - 9.0-10.3 HA ALA 102 - QB ALA 95 far 0 99 0 - 9.7-10.8 Violated in 2 structures by 0.00 A. Peak 1718 from c13no.peaks (4.73, 1.61, 20.52 ppm; 4.14 A increased from 3.68 A): 1 out of 2 assignments used, quality = 0.96: HA HIS 51 + QB ALA 95 OK 96 100 100 96 3.4-4.0 151/1727=58, 3.0/787=39, 5.2/1713=38, 3.0/2046=37...(7) HA HIS 51 - QB ALA 395 far 0 100 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 1719 from c13no.peaks (6.45, 1.61, 20.52 ppm; 4.10 A): 1 out of 2 assignments used, quality = 0.93: HE22 GLN 91 + QB ALA 95 OK 93 99 95 99 2.6-3.8 1162=76, 1.7/1720=72, 446/1111=44, ~447=35...(8) HE22 GLN 91 - QB ALA 395 far 0 99 0 - 8.2-9.5 Violated in 0 structures by 0.00 A. Peak 1720 from c13no.peaks (6.70, 1.61, 20.52 ppm; 4.28 A increased from 4.02 A): 1 out of 4 assignments used, quality = 0.57: HE21 GLN 91 + QB ALA 95 OK 57 65 88 99 2.8-4.9 1.7/1719=82, 1064=63, 447/1111=54, 433/1177=42...(9) HE22 GLN 101 - QB ALA 95 far 0 93 0 - 6.2-7.9 HE22 GLN 105 - QB ALA 95 far 0 100 0 - 6.3-8.3 HE21 GLN 91 - QB ALA 395 far 0 65 0 - 9.1-10.4 Violated in 3 structures by 0.04 A. Peak 1721 from c13no.peaks (6.94, 1.61, 20.52 ppm; 3.48 A): 1 out of 6 assignments used, quality = 0.67: QD PHE 92 + QB ALA 95 OK 67 68 100 98 2.3-2.9 2.2/1722=70, 3.7/1716=42, 445/1111=40, 432/1177=27...(15) H LEU 96 - QB ALA 95 far 5 98 5 - 3.4-3.7 HE22 GLN 59 - QB ALA 395 far 1 57 3 - 3.4-4.7 HE22 GLN 59 - QB ALA 95 far 0 57 0 - 4.9-7.3 QD PHE 92 - QB ALA 395 far 0 68 0 - 5.2-6.1 H LEU 96 - QB ALA 395 far 0 98 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 1722 from c13no.peaks (7.03, 1.61, 20.52 ppm; 3.27 A): 1 out of 5 assignments used, quality = 0.70: QE PHE 92 + QB ALA 95 OK 70 78 98 91 2.4-3.3 2.2/1721=58, 160=32, 167/3311=21, 5.6/1716=19...(10) QD PHE 50 - QB ALA 95 far 0 100 0 - 3.7-4.8 QE PHE 92 - QB ALA 395 far 0 78 0 - 4.1-5.4 HD2 HIS 51 - QB ALA 95 far 0 97 0 - 6.0-7.0 QD PHE 50 - QB ALA 395 far 0 100 0 - 7.7-8.5 Violated in 2 structures by 0.02 A. Peak 1723 from c13no.peaks (7.31, 1.61, 20.52 ppm; 3.86 A): 0 out of 2 assignments used, quality = 0.00: QE PHE 50 + QB ALA 95 far 0 89 0 - 4.4-5.4 QE PHE 50 + QB ALA 395 far 0 89 0 - 6.6-7.7 Violated in 20 structures by 0.97 A. Peak 1724 from c13no.peaks (7.63, 1.61, 20.52 ppm; 3.00 A): 1 out of 9 assignments used, quality = 0.93: H ALA 95 + QB ALA 95 OK 93 93 100 100 2.0-2.3 2.9=100 HE21 GLN 59 - QB ALA 395 far 2 97 3 - 2.9-5.0 HE21 GLN 101 - QB ALA 95 far 0 99 0 - 5.1-7.5 HE21 GLN 59 - QB ALA 95 far 0 97 0 - 6.1-8.1 H GLY 57 - QB ALA 95 far 0 96 0 - 6.4-7.9 HE21 GLN 64 - QB ALA 95 far 0 73 0 - 7.1-8.5 HE21 GLN 64 - QB ALA 395 far 0 73 0 - 7.6-11.1 H ALA 95 - QB ALA 395 far 0 93 0 - 8.6-9.5 H GLY 57 - QB ALA 395 far 0 96 0 - 8.7-9.7 Violated in 0 structures by 0.00 A. Peak 1725 from c13no.peaks (7.77, 1.61, 20.52 ppm; 4.07 A): 2 out of 6 assignments used, quality = 1.00: H GLY 94 + QB ALA 95 OK 99 99 100 100 3.8-4.1 1177=80, 431/1111=75, 432/1721=47, 435/3232=44...(16) H ALA 61 + QB ALA 95 OK 54 81 100 67 1.8-3.9 2.9/3310=32, 5.8/1715=27, 870/246=15, 4.5/1726=14...(6) H ALA 61 - QB ALA 395 far 0 81 0 - 6.0-7.5 H ALA 117 - QB ALA 95 far 0 99 0 - 6.6-8.5 H ALA 117 - QB ALA 395 far 0 99 0 - 7.4-9.0 H GLU 90 - QB ALA 95 far 0 81 0 - 7.8-9.0 Violated in 0 structures by 0.00 A. Peak 1726 from c13no.peaks (8.15, 1.61, 20.52 ppm; 4.90 A): 2 out of 7 assignments used, quality = 0.98: H LEU 93 + QB ALA 95 OK 96 96 100 100 4.1-4.7 3.6/1716=80, 439/2.9=72, 422/1177=69, 2.9/3274=68...(15) H LEU 62 + QB ALA 95 OK 65 68 100 96 1.5-3.4 3.0/1715=76, 3.6/3310=36, 3242/3232=22, 4.5/1725=21...(10) H LEU 62 - QB ALA 395 far 0 68 0 - 5.5-6.5 H GLN 64 - QB ALA 95 far 0 89 0 - 5.8-7.3 H GLN 64 - QB ALA 395 far 0 89 0 - 7.2-9.2 HE1 HIS 51 - QB ALA 95 far 0 96 0 - 8.6-9.3 H LEU 93 - QB ALA 395 far 0 96 0 - 9.3-10.3 Violated in 0 structures by 0.00 A. Peak 1727 from c13no.peaks (8.30, 1.61, 20.52 ppm; 4.15 A increased from 3.69 A): 1 out of 2 assignments used, quality = 0.97: H TYR 52 + QB ALA 95 OK 97 100 98 100 3.4-4.1 792=99, 791/1713=65, 151/1718=59, 2.9/1717=55...(13) H TYR 52 - QB ALA 395 far 0 100 0 - 9.0-10.0 Violated in 0 structures by 0.00 A. Peak 1728 from c13no.peaks (9.16, 1.61, 20.52 ppm; 5.21 A): 1 out of 2 assignments used, quality = 0.98: H PHE 92 + QB ALA 95 OK 98 98 100 100 4.2-4.9 3.0/1716=93, 4.5/1721=73, 426/1111=65, 430/1177=60...(14) H PHE 92 - QB ALA 395 far 0 98 0 - 8.8-9.5 Violated in 0 structures by 0.00 A. Peak 1729 from c13no.peaks (1.52, 0.88, 20.20 ppm; 4.23 A increased from 3.38 A): 1 out of 7 assignments used, quality = 0.91: HB3 ARG 78 + QG2 VAL 77 OK 91 98 93 100 2.1-4.3 2.9/2786=60, 1026/1738=56, 2.9/2817=56, 2776/2.1=54...(14) HG3 ARG 70 - QG2 VAL 377 far 0 98 0 - 6.8-10.0 HG3 ARG 70 - QG2 VAL 77 far 0 98 0 - 7.2-10.5 HB3 LYS 80 - QG2 VAL 77 far 0 81 0 - 8.1-10.2 HB3 ARG 78 - QG2 VAL 377 far 0 98 0 - 8.2-9.6 Violated in 2 structures by 0.01 A. Peak 1730 from c13no.peaks (1.75, 0.88, 20.20 ppm; 2.96 A): 1 out of 13 assignments used, quality = 0.28: QE MET 83 + QG2 VAL 77 OK 28 73 60 64 1.9-5.0 1025/1738=26, 1018/1737=21, 1645/1729=19, 1034/2766=8...(8) HG2 ARG 78 - QG2 VAL 77 poor 19 85 25 88 2.3-4.5 1.8/2786=32, 2.9/1729=29, 2817=24, 3.0/2802=19...(12) QD LYS 80 - QG2 VAL 77 far 0 99 0 - 6.1-8.7 HG2 ARG 70 - QG2 VAL 377 far 0 100 0 - 6.4-10.4 QE MET 83 - QG2 VAL 377 far 0 73 0 - 6.5-8.0 HG2 ARG 70 - QG2 VAL 77 far 0 100 0 - 7.0-11.2 QB LEU 84 - QG2 VAL 77 far 0 99 0 - 7.5-11.1 QD LYS 80 - QG2 VAL 377 far 0 99 0 - 8.1-10.4 HG2 ARG 78 - QG2 VAL 377 far 0 85 0 - 8.3-11.8 QB LEU 84 - QG2 VAL 377 far 0 99 0 - 8.7-11.1 HB2 LEU 86 - QG2 VAL 77 far 0 92 0 - 9.4-12.9 Violated in 7 structures by 0.59 A. Peak 1731 from c13no.peaks (1.99, 0.88, 20.20 ppm; 4.51 A increased from 3.61 A): 1 out of 7 assignments used, quality = 0.96: QB GLU 76 + QG2 VAL 377 OK 96 100 100 96 2.3-4.5 2.5/8159=75, ~2779=31, 2.5/2754=21, ~2754=19...(10) QG PRO 75 - QG2 VAL 377 far 12 99 13 - 4.0-5.6 QB GLU 76 - QG2 VAL 77 far 0 100 0 - 5.0-5.7 QG PRO 75 - QG2 VAL 77 far 0 99 0 - 5.3-6.6 QB GLN 82 - QG2 VAL 77 far 0 99 0 - 6.9-9.9 QB ARG 70 - QG2 VAL 377 far 0 93 0 - 7.4-10.0 QB ARG 70 - QG2 VAL 77 far 0 93 0 - 8.1-9.8 Violated in 0 structures by 0.00 A. Peak 1732 from c13no.peaks (2.21, 0.88, 20.20 ppm; 2.82 A): 1 out of 5 assignments used, quality = 0.90: HB VAL 77 + QG2 VAL 77 OK 90 90 100 100 2.1-2.1 2.1=100 HB VAL 77 - QG2 VAL 377 far 0 90 0 - 4.1-7.0 HB2 MET 83 - QG2 VAL 77 far 0 95 0 - 5.3-8.4 HB2 MET 83 - QG2 VAL 377 far 0 95 0 - 9.4-11.0 HG3 GLU 81 - QG2 VAL 77 far 0 95 0 - 9.5-13.1 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 3 assignments used, quality = 0.00: HD3 ARG 70 + QG2 VAL 377 far 0 76 0 - 5.9-9.5 HD3 ARG 70 + QG2 VAL 77 far 0 76 0 - 6.8-10.7 HA CYS 69 + QG2 VAL 77 far 0 71 0 - 9.7-11.9 Violated in 20 structures by 3.02 A. Peak 1734 from c13no.peaks (3.28, 0.88, 20.20 ppm; 4.20 A): 0 out of 0 assignments used, quality = 0.00: Peak 1735 from c13no.peaks (4.01, 0.88, 20.20 ppm; 5.50 A increased from 4.93 A): 2 out of 5 assignments used, quality = 0.86: HD2 PRO 75 + QG2 VAL 77 OK 65 99 68 97 4.7-6.1 304/1737=63, 301/4.3=55, 4.8/1739=53, 310/6.8=39...(6) HD2 PRO 75 + QG2 VAL 377 OK 59 99 90 67 3.9-5.8 7.1/1731=39, 8.7/8159=25, 313/1004=21, 8.7/2754=7 HB3 SER 79 - QG2 VAL 77 far 0 97 0 - 5.8-9.0 HA GLN 71 - QG2 VAL 77 far 0 63 0 - 6.6-8.5 HA GLN 71 - QG2 VAL 377 far 0 63 0 - 7.4-9.5 Violated in 0 structures by 0.00 A. Peak 1736 from c13no.peaks (4.20, 0.88, 20.20 ppm; 4.31 A): 0 out of 3 assignments used, quality = 0.00: HA GLU 76 + QG2 VAL 377 far 0 99 0 - 4.8-6.7 HA GLU 76 + QG2 VAL 77 far 0 99 0 - 5.3-6.0 HA3 GLY 39 + QG2 VAL 77 far 0 97 0 - 9.8-12.0 Violated in 20 structures by 0.85 A. Peak 1737 from c13no.peaks (7.79, 0.88, 20.20 ppm; 3.87 A increased from 3.09 A): 1 out of 2 assignments used, quality = 0.99: H VAL 77 + QG2 VAL 77 OK 99 99 100 100 2.7-3.8 4.0=90, 2763/2.1=72, 1016/2.1=68, 295/1738=55...(20) H VAL 77 - QG2 VAL 377 far 0 99 0 - 4.9-6.6 Violated in 1 structures by 0.00 A. Peak 1738 from c13no.peaks (8.04, 0.88, 20.20 ppm; 3.88 A increased from 3.45 A): 1 out of 3 assignments used, quality = 0.93: H ARG 78 + QG2 VAL 77 OK 93 93 100 100 2.2-3.9 4.3=74, 2764/2.1=68, 295/1737=55, 1026/1729=43...(14) H ARG 78 - QG2 VAL 377 far 0 93 0 - 6.7-8.2 H LEU 84 - QG2 VAL 77 far 0 99 0 - 6.9-10.3 Violated in 2 structures by 0.00 A. Peak 1739 from c13no.peaks (8.36, 0.88, 20.20 ppm; 5.50 A increased from 4.73 A): 1 out of 2 assignments used, quality = 0.64: H ARG 74 + QG2 VAL 77 OK 64 98 75 86 3.9-5.9 1004/2.1=59, 4.8/1735=28, 1004=27, 996/1730=23 H ARG 74 - QG2 VAL 377 far 0 98 0 - 6.2-7.9 Violated in 5 structures by 0.06 A. Peak 1741 from c13no.peaks (9.83, 0.88, 20.20 ppm; 4.24 A): 0 out of 2 assignments used, quality = 0.00: H GLU 76 + QG2 VAL 377 far 0 100 0 - 4.6-5.4 H GLU 76 + QG2 VAL 77 far 0 100 0 - 4.8-6.0 Violated in 19 structures by 0.34 A. Peak 1742 from c13no.peaks (0.54, -0.07, 21.49 ppm; 3.05 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 96 + QD2 LEU 96 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 LEU 96 - QD2 LEU 396 far 0 100 0 - 7.0-8.2 Violated in 0 structures by 0.00 A. Peak 1743 from c13no.peaks (0.91, -0.07, 21.49 ppm; 3.05 A): 1 out of 9 assignments used, quality = 0.93: HB3 LEU 96 + QD2 LEU 96 OK 93 98 95 100 2.0-3.1 3.1=95, 3317/2.1=62, 3.0/931=43, 3.8/1189=25...(17) QG2 ILE 100 - QD2 LEU 96 far 0 97 0 - 3.2-4.6 QD1 LEU 118 - QD2 LEU 96 far 0 81 0 - 5.6-6.6 QD2 LEU 118 - QD2 LEU 96 far 0 100 0 - 6.4-7.3 QG1 VAL 88 - QD2 LEU 96 far 0 100 0 - 6.7-8.4 QD1 LEU 93 - QD2 LEU 96 far 0 73 0 - 6.8-8.2 QG2 ILE 100 - QD2 LEU 396 far 0 97 0 - 7.6-8.7 QG1 VAL 88 - QD2 LEU 396 far 0 100 0 - 8.5-9.7 HB3 LEU 96 - QD2 LEU 396 far 0 98 0 - 8.7-10.1 Violated in 5 structures by 0.02 A. Peak 1744 from c13no.peaks (1.10, -0.07, 21.49 ppm; 3.38 A): 1 out of 4 assignments used, quality = 1.00: QG1 VAL 119 + QD2 LEU 96 OK 100 100 100 100 1.4-1.8 3949=100, 3951/2.1=70, 3952/2.1=64, 2.1/1753=64...(15) QG1 VAL 119 - QD2 LEU 396 far 0 100 0 - 6.2-7.7 QG2 VAL 88 - QD2 LEU 96 far 0 92 0 - 8.6-9.7 QG2 VAL 88 - QD2 LEU 396 far 0 92 0 - 9.4-10.4 Violated in 0 structures by 0.00 A. Peak 1746 from c13no.peaks (1.88, -0.07, 21.49 ppm; 3.25 A): 1 out of 9 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 - 3.8-5.2 HB3 PRO 112 - QD2 LEU 96 far 0 73 0 - 5.9-8.3 QB ALA 61 - QD2 LEU 396 far 0 98 0 - 6.0-7.9 HB3 PRO 109 - QD2 LEU 96 far 0 100 0 - 7.4-8.9 HG LEU 96 - QD2 LEU 396 far 0 97 0 - 7.7-9.1 HB2 ARG 124 - QD2 LEU 96 far 0 95 0 - 9.0-12.7 HB2 ARG 124 - QD2 LEU 396 far 0 95 0 - 9.3-14.7 HB3 PRO 112 - QD2 LEU 396 far 0 73 0 - 9.4-11.2 Violated in 0 structures by 0.00 A. Peak 1747 from c13no.peaks (2.06, -0.07, 21.49 ppm; 4.44 A increased from 4.17 A): 3 out of 10 assignments used, quality = 1.00: HB2 GLN 101 + QD2 LEU 96 OK 100 100 100 100 3.8-4.4 4062/2.1=70, 3.0/1752=54, 3345/931=53, 4060=51...(37) HB3 PRO 58 + QD2 LEU 96 OK 55 93 70 84 2.2-4.9 245/252=40, 2140/1753=33, 2175/167=24, 232/240=23...(9) HB3 PRO 58 + QD2 LEU 396 OK 53 93 70 80 3.2-5.0 3.0/1751=34, 2140/1753=25, 232/240=17, 8254/3347=16...(10) HG3 GLN 101 - QD2 LEU 96 far 0 99 0 - 4.6-6.0 HB3 PRO 97 - QD2 LEU 96 far 0 68 0 - 5.1-6.1 QB GLU 99 - QD2 LEU 96 far 0 92 0 - 6.1-7.4 QG PRO 126 - QD2 LEU 96 far 0 99 0 - 8.8-13.8 HB3 PRO 97 - QD2 LEU 396 far 0 68 0 - 9.3-10.7 HB2 GLU 125 - QD2 LEU 96 far 0 100 0 - 9.7-13.4 HB2 GLU 125 - QD2 LEU 396 far 0 100 0 - 9.8-16.8 Violated in 0 structures by 0.00 A. Peak 1748 from c13no.peaks (2.30, -0.07, 21.49 ppm; 4.71 A increased from 4.44 A): 1 out of 6 assignments used, quality = 0.76: HG2 PRO 97 + QD2 LEU 96 OK 76 85 90 100 4.0-5.0 2.3/3327=87, 2.3/3413=83, 3411=77, 1.8/3410=70...(16) QB GLN 107 - QD2 LEU 96 far 0 100 0 - 8.0-10.2 HG2 PRO 97 - QD2 LEU 396 far 0 85 0 - 8.7-10.2 QG GLU 125 - QD2 LEU 96 far 0 100 0 - 8.7-12.9 HB VAL 88 - QD2 LEU 96 far 0 83 0 - 8.9-10.8 QG GLU 125 - QD2 LEU 396 far 0 100 0 - 9.0-15.5 Violated in 2 structures by 0.02 A. Peak 1749 from c13no.peaks (2.79, -0.07, 21.49 ppm; 4.27 A): 1 out of 4 assignments used, quality = 1.00: QB TYR 52 + QD2 LEU 96 OK 100 100 100 100 1.8-3.4 2.1/252=90, 2060=78, 3.9/240=56, 1713/3311=52...(10) HB2 ASP 120 - QD2 LEU 96 far 0 85 0 - 5.5-7.5 QB TYR 52 - QD2 LEU 396 far 0 100 0 - 5.8-6.7 HB2 ASP 120 - QD2 LEU 396 far 0 85 0 - 7.0-9.0 Violated in 0 structures by 0.00 A. Peak 1751 from c13no.peaks (3.80, -0.07, 21.49 ppm; 3.71 A): 2 out of 14 assignments used, quality = 0.98: HD2 PRO 97 + QD2 LEU 96 OK 91 93 98 100 2.6-3.7 3413=66, 1.8/3327=66, 40/252=53, 3.8/931=51...(17) HD3 PRO 58 + QD2 LEU 396 OK 74 97 100 77 2.6-3.3 2156/1753=41, 866/3347=23, 843/3350=18, 3.0/1747=11...(9) HD3 PRO 58 - QD2 LEU 96 far 0 97 0 - 5.3-6.4 HA3 GLY 94 - QD2 LEU 96 far 0 90 0 - 5.5-6.5 HA GLU 54 - QD2 LEU 96 far 0 65 0 - 6.3-8.8 HA VAL 104 - QD2 LEU 96 far 0 99 0 - 6.5-7.5 HA GLU 113 - QD2 LEU 96 far 0 99 0 - 6.9-8.2 HA LEU 62 - QD2 LEU 96 far 0 76 0 - 6.9-8.9 HD2 PRO 97 - QD2 LEU 396 far 0 93 0 - 7.5-8.5 HA GLU 54 - QD2 LEU 396 far 0 65 0 - 7.9-8.8 HD3 PRO 112 - QD2 LEU 96 far 0 100 0 - 7.9-10.2 HA GLU 113 - QD2 LEU 396 far 0 99 0 - 8.8-10.6 HA LEU 62 - QD2 LEU 396 far 0 76 0 - 9.0-10.5 HA2 GLY 110 - QD2 LEU 96 far 0 92 0 - 9.5-12.5 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 = 0.99: HA GLN 101 + QD2 LEU 96 OK 99 99 100 100 3.7-4.8 3500/2.1=95, 3502=82, 3509/3.1=82, 3501/3592=70...(29) Violated in 0 structures by 0.00 A. Peak 1753 from c13no.peaks (-0.07, 0.98, 21.81 ppm; 3.47 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 96 + QG2 VAL 119 OK 100 100 100 100 1.8-2.9 3949/2.1=71, 2.1/1754=61, ~3951=40, 8182/8189=39...(20) QD2 LEU 96 - QG2 VAL 419 far 0 100 0 - 5.0-6.2 Violated in 0 structures by 0.00 A. Peak 1754 from c13no.peaks (0.55, 0.98, 21.81 ppm; 3.72 A increased from 3.51 A): 1 out of 2 assignments used, quality = 0.87: QD1 LEU 96 + QG2 VAL 119 OK 87 95 93 100 3.1-4.0 2.1/1753=75, 3319/2.1=74, ~3949=46, ~1744=45...(14) QD1 LEU 96 - QG2 VAL 419 far 0 95 0 - 7.1-8.3 Violated in 4 structures by 0.02 A. Peak 1755 from c13no.peaks (2.27, 0.98, 21.81 ppm; 2.90 A): 2 out of 9 assignments used, quality = 1.00: HB VAL 119 + QG2 VAL 119 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 PRO 58 + QG2 VAL 419 OK 33 100 40 83 2.6-3.5 2.3/1758=37, 2.3/1760=33, 606/2.1=18, 2.3/2140=14...(13) HG2 PRO 97 - QG2 VAL 119 far 0 87 0 - 4.7-6.0 HG2 PRO 58 - QG2 VAL 119 far 0 100 0 - 5.1-6.0 QG GLU 54 - QG2 VAL 419 far 0 100 0 - 5.4-7.1 QG GLU 54 - QG2 VAL 119 far 0 100 0 - 6.4-9.1 HG2 PRO 97 - QG2 VAL 419 far 0 87 0 - 6.5-8.4 HB VAL 119 - QG2 VAL 419 far 0 100 0 - 7.4-8.7 HG3 GLU 114 - QG2 VAL 119 far 0 100 0 - 8.3-10.2 Violated in 0 structures by 0.00 A. Peak 1756 from c13no.peaks (3.34, 0.98, 21.81 ppm; 3.99 A): 1 out of 2 assignments used, quality = 0.81: QD ARG 123 + QG2 VAL 119 OK 81 85 98 98 1.9-4.1 4025=84, 2.3/3955=66, 4027/1761=42, 4042/806=27...(7) QD ARG 123 - QG2 VAL 419 far 0 85 0 - 4.5-6.7 Violated in 1 structures by 0.00 A. Peak 1757 from c13no.peaks (3.50, 0.98, 21.81 ppm; 3.20 A): 1 out of 2 assignments used, quality = 0.89: HA VAL 119 + QG2 VAL 119 OK 89 89 100 100 2.4-3.1 3.2=100 HA VAL 119 - QG2 VAL 419 far 0 89 0 - 9.0-10.0 Violated in 0 structures by 0.00 A. Peak 1758 from c13no.peaks (3.83, 0.98, 21.81 ppm; 3.84 A): 1 out of 11 assignments used, quality = 0.92: HD3 PRO 58 + QG2 VAL 419 OK 92 93 100 99 1.9-3.1 2156=71, 1.8/1760=68, 834/841=30, 2.3/8188=30...(16) HD2 PRO 97 - QG2 VAL 119 far 0 97 0 - 4.3-5.9 HA GLU 54 - QG2 VAL 419 far 0 100 0 - 4.6-6.0 HD2 PRO 97 - QG2 VAL 419 far 0 97 0 - 5.6-7.2 HD3 PRO 58 - QG2 VAL 119 far 0 93 0 - 6.3-7.3 HA GLU 54 - QG2 VAL 119 far 0 100 0 - 6.9-10.0 HD2 PRO 126 - QG2 VAL 119 far 0 99 0 - 8.3-11.7 HD3 PRO 98 - QG2 VAL 119 far 0 99 0 - 8.9-10.0 QA GLY 128 - QG2 VAL 419 far 0 98 0 - 9.2-18.2 QA GLY 128 - QG2 VAL 119 far 0 98 0 - 9.4-12.9 HD2 PRO 126 - QG2 VAL 419 far 0 99 0 - 9.8-17.4 Violated in 0 structures by 0.00 A. Peak 1759 from c13no.peaks (3.91, 0.98, 21.81 ppm; 4.00 A): 1 out of 5 assignments used, quality = 0.91: HA ALA 116 + QG2 VAL 119 OK 91 93 100 98 2.6-4.0 3959/2.1=79, 3960/2.1=60, 624/806=36, 584/3979=27...(8) HA ALA 115 - QG2 VAL 119 far 0 68 0 - 6.0-7.0 HA ALA 116 - QG2 VAL 419 far 0 93 0 - 8.0-8.9 HD2 PRO 98 - QG2 VAL 119 far 0 95 0 - 8.0-9.3 HD2 PRO 98 - QG2 VAL 419 far 0 95 0 - 9.3-10.5 Violated in 1 structures by 0.00 A. Peak 1760 from c13no.peaks (4.08, 0.98, 21.81 ppm; 4.07 A): 1 out of 8 assignments used, quality = 0.99: HD2 PRO 58 + QG2 VAL 419 OK 99 99 100 99 1.8-2.8 1.8/1758=81, 2145=70, 832/841=33, 2.3/8188=32...(14) HA LEU 96 - QG2 VAL 119 far 0 85 0 - 4.3-5.4 HD2 PRO 58 - QG2 VAL 119 far 0 99 0 - 5.0-6.5 HA TYR 52 - QG2 VAL 419 far 0 90 0 - 6.2-7.3 HA LEU 96 - QG2 VAL 419 far 0 85 0 - 6.3-8.1 HA TYR 52 - QG2 VAL 119 far 0 90 0 - 7.1-8.5 HA GLU 114 - QG2 VAL 119 far 0 100 0 - 7.7-9.2 HA ALA 63 - QG2 VAL 419 far 0 90 0 - 10.0-11.6 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 4 assignments used, quality = 0.88: HA ASP 120 + QG2 VAL 119 OK 88 89 100 100 2.8-3.3 3.0/806=65, 4027/4025=55, 3.0/1488=46, 3.0/3957=46...(11) HA ASP 120 - QG2 VAL 419 far 0 89 0 - 7.4-9.1 HA GLU 125 - QG2 VAL 119 far 0 98 0 - 7.6-10.5 HA GLU 125 - QG2 VAL 419 far 0 98 0 - 9.6-15.6 Violated in 0 structures by 0.00 A. Peak 1762 from c13no.peaks (-0.62, -0.65, 21.81 ppm; diagonal): 1 out of 1 assignment used, quality = 0.91: * QD2 LEU 73 + QD2 LEU 73 OK 91 91 - 100 Peak 1763 from c13no.peaks (4.31, 1.28, 22.46 ppm; 2.81 A): 1 out of 3 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 17 100 18 - 2.2-4.6 HB2 SER 111 - QG2 THR 356 far 0 100 0 - 7.0-10.1 Violated in 0 structures by 0.00 A. Peak 1764 from c13no.peaks (3.84, 1.28, 22.46 ppm; 5.50 A increased from 5.06 A): 1 out of 8 assignments used, quality = 0.47: HD3 PRO 58 + QG2 THR 56 OK 47 81 60 96 4.8-6.5 7.1/111=44, 2161/248=43, 859/865=42, 7.4=42...(8) HA GLU 54 - QG2 THR 56 far 15 100 15 - 5.3-7.2 HD2 PRO 97 - QG2 THR 56 far 11 87 13 - 5.4-7.7 HD3 PRO 98 - QG2 THR 56 far 0 100 0 - 7.0-9.7 HD3 PRO 112 - QG2 THR 356 far 0 57 0 - 8.0-10.1 HA ARG 48 - QG2 THR 56 far 0 100 0 - 8.9-10.6 HD3 PRO 58 - QG2 THR 356 far 0 81 0 - 9.3-11.4 QA GLY 128 - QG2 THR 356 far 0 100 0 - 9.5-16.6 Violated in 13 structures by 0.39 A. Peak 1765 from c13no.peaks (2.38, 1.28, 22.46 ppm; 3.72 A): 1 out of 6 assignments used, quality = 0.81: HG3 GLU 60 + QG2 THR 56 OK 81 81 100 100 1.6-3.0 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 - 6.0-8.1 HB2 PRO 58 - QG2 THR 356 far 0 87 0 - 7.3-9.7 HG2 GLU 114 - QG2 THR 356 far 0 92 0 - 7.7-9.9 HG2 GLN 101 - QG2 THR 56 far 0 100 0 - 7.9-10.6 HG2 GLU 67 - QG2 THR 56 far 0 100 0 - 9.4-11.4 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 6 assignments used, quality = 1.00: QG GLU 53 + QG2 THR 56 OK 99 100 100 99 1.6-3.3 2078=71, 2103/2.1=44, 814/4.0=34, 2093/1775=29...(14) HB2 GLU 60 + QG2 THR 56 OK 66 76 88 100 1.4-3.8 1.8/1767=73, 2236=56, 3.0/1765=51, 3.0/2231=47...(17) HB3 GLN 64 - QG2 THR 56 far 0 99 0 - 6.1-7.9 HB2 LEU 118 - QG2 THR 356 far 0 63 0 - 8.2-9.3 QB GLU 67 - QG2 THR 56 far 0 65 0 - 8.7-11.1 HB2 LEU 68 - QG2 THR 56 far 0 93 0 - 9.7-11.9 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 7 assignments used, quality = 0.88: HB3 GLU 60 + QG2 THR 56 OK 88 98 90 100 1.4-3.8 2233=72, 1.8/2236=61, 3.0/1765=50, 3.0/2231=46...(17) HB2 GLU 53 - QG2 THR 56 far 6 78 8 - 2.9-5.5 HB2 GLU 113 - QG2 THR 356 far 0 81 0 - 4.0-7.1 QB GLU 54 - QG2 THR 56 far 0 78 0 - 5.9-7.2 QB ARG 123 - QG2 THR 356 far 0 78 0 - 8.2-10.2 HB2 PRO 109 - QG2 THR 356 far 0 100 0 - 8.2-10.6 HB3 PRO 98 - QG2 THR 56 far 0 99 0 - 9.3-12.0 Violated in 4 structures by 0.05 A. Peak 1768 from c13no.peaks (1.92, 1.28, 22.46 ppm; 4.50 A increased from 3.60 A): 1 out of 10 assignments used, quality = 0.73: QB ALA 61 + QG2 THR 56 OK 73 76 98 99 1.8-4.5 2.9/894=64, 1600=48, 3.6/1774=43, 5.6/1767=42...(9) HB3 GLU 113 - QG2 THR 356 lone 0 100 45 1 3.0-6.0 HG LEU 118 - QG2 THR 356 far 0 87 0 - 6.8-8.4 HB3 PRO 112 - QG2 THR 356 far 0 99 0 - 7.0-9.3 QB ALA 61 - QG2 THR 356 far 0 76 0 - 8.4-10.4 QB ARG 46 - QG2 THR 56 far 0 99 0 - 8.6-10.6 HB3 GLU 125 - QG2 THR 356 far 0 85 0 - 9.2-17.4 HB2 ARG 124 - QG2 THR 356 far 0 85 0 - 9.2-15.7 HB3 PRO 112 - QG2 THR 56 far 0 99 0 - 9.3-11.7 HG LEU 122 - QG2 THR 356 far 0 87 0 - 10.0-11.6 Violated in 1 structures by 0.02 A. Peak 1769 from c13no.peaks (6.54, 1.28, 22.46 ppm; 4.77 A): 1 out of 2 assignments used, quality = 0.32: QE TYR 52 + QG2 THR 56 OK 32 100 33 100 4.2-6.3 2.2/248=70, ~44=65, 400/4.1=49, 2087/2078=45...(13) QE TYR 52 - QG2 THR 356 far 0 100 0 - 7.8-10.7 Violated in 17 structures by 0.84 A. Peak 1770 from c13no.peaks (6.86, 1.28, 22.46 ppm; 4.38 A): 0 out of 3 assignments used, quality = 0.00: HE22 GLN 64 + QG2 THR 56 far 0 99 0 - 4.6-6.0 HZ PHE 92 + QG2 THR 356 far 0 65 0 - 5.5-8.0 HZ PHE 92 + QG2 THR 56 far 0 65 0 - 7.3-11.0 Violated in 20 structures by 0.66 A. Peak 1771 from c13no.peaks (7.34, 1.28, 22.46 ppm; 5.11 A): 0 out of 2 assignments used, quality = 0.00: QE PHE 47 + QG2 THR 56 far 0 76 0 - 9.3-10.9 H ILE 100 + QG2 THR 56 far 0 90 0 - 9.4-11.7 Violated in 20 structures by 4.18 A. Peak 1772 from c13no.peaks (7.67, 1.28, 22.46 ppm; 3.68 A): 0 out of 1 assignment used, quality = 0.00: HE21 GLN 64 + QG2 THR 56 far 4 76 5 - 3.6-4.9 Violated in 19 structures by 0.64 A. Peak 1773 from c13no.peaks (7.75, 1.28, 22.46 ppm; 3.91 A increased from 3.68 A): 2 out of 4 assignments used, quality = 0.68: H THR 56 + QG2 THR 56 OK 60 60 100 100 2.0-3.8 4.0=94, 3.0/111=75, 2119/2.1=68, 2091/2078=28...(11) H HIS 51 + QG2 THR 56 OK 21 83 78 33 2.9-4.6 7.1/248=16, 7.4/1775=14, 2091/2078=7 H ALA 117 - QG2 THR 356 far 2 92 3 - 3.8-5.1 H ALA 63 - QG2 THR 56 far 0 89 0 - 4.8-6.6 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 6 assignments used, quality = 0.29: H LEU 62 + QG2 THR 56 OK 29 90 33 100 4.4-6.4 3.6/1768=78, 173/894=77, 175/1776=51, 7.5/1767=37...(9) H GLN 64 - QG2 THR 56 far 17 99 18 - 5.4-6.6 HE1 HIS 51 - QG2 THR 56 far 12 78 15 - 5.3-7.2 H LEU 62 - QG2 THR 356 far 0 90 0 - 9.4-11.4 H LEU 93 - QG2 THR 356 far 0 100 0 - 9.4-11.1 H LEU 93 - QG2 THR 56 far 0 100 0 - 9.6-11.3 Violated in 14 structures by 0.45 A. Peak 1775 from c13no.peaks (8.44, 1.28, 22.46 ppm; 4.76 A): 1 out of 2 assignments used, quality = 0.93: H GLU 53 + QG2 THR 56 OK 93 95 100 99 1.4-3.6 2093/2078=64, 61/248=46, 4.0/2081=46, 4.0/2582=42...(11) H GLU 54 - QG2 THR 56 far 0 100 0 - 4.9-6.7 Violated in 0 structures by 0.00 A. Peak 1776 from c13no.peaks (8.59, 1.28, 22.46 ppm; 5.04 A increased from 4.48 A): 1 out of 2 assignments used, quality = 0.84: H GLU 60 + QG2 THR 56 OK 84 99 85 100 3.3-5.3 865=96, 862/1767=86, 2250/2236=77, 172/894=70...(10) H GLU 60 - QG2 THR 356 far 0 99 0 - 8.9-13.3 Violated in 4 structures by 0.04 A. Peak 1777 from c13no.peaks (0.28, -0.65, 21.81 ppm; 3.02 A): 3 out of 7 assignments used, quality = 1.00: QD1 LEU 73 + QD2 LEU 73 OK 99 99 100 100 1.9-2.1 2.1=100 QD1 LEU 73 + QD2 LEU 373 OK 55 99 70 79 1.8-3.9 1930=34, 3115/8271=19, 8280/3134=17, 8278/3132=14...(14) ?HB3 LEU 73 + QD2 LEU 73 OK 33 39 100 84 1.9-2.6 195/198=30, 1103/1102=26, 206/207=18, 1915/2.1=12...(16) QD2 LEU 62 - QD2 LEU 73 far 0 100 0 - 7.4-9.7 QD2 LEU 62 - QD2 LEU 373 far 0 100 0 - 7.5-10.5 HB3 ARG 44 - QD2 LEU 73 far 0 96 0 - 8.7-10.4 Violated in 0 structures by 0.00 A. Peak 1780 from c13no.peaks (0.98, -0.65, 21.81 ppm; 3.38 A): 3 out of 8 assignments used, quality = 1.00: ?HB3 LEU 73 + QD2 LEU 73 OK 100 100 100 100 1.9-2.6 1919/2.1=88, 1894=78, 1896/2.1=74, 1911/3.1=68...(16) QD2 LEU 87 + QD2 LEU 373 OK 87 87 100 99 1.7-3.1 8229/2.1=69, 8223/2.1=53, 8222=47, 2.1/8271=46...(15) QD2 LEU 87 + QD2 LEU 73 OK 85 87 100 98 1.6-2.7 3134=44, 2.1/3133=32, ~3115=27, 3110/2.1=25...(20) QD2 LEU 68 - QD2 LEU 73 far 0 91 0 - 7.4-9.6 QD2 LEU 68 - QD2 LEU 373 far 0 91 0 - 7.8-9.6 HG LEU 65 - QD2 LEU 73 far 0 99 0 - 8.1-10.0 HG LEU 65 - QD2 LEU 373 far 0 99 0 - 9.6-10.6 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 6 assignments used, quality = 0.29: ?HB3 LEU 73 + QD2 LEU 73 OK 29 87 100 34 1.9-2.6 998/5.0=11, 191/198=10, 853/2.1=9, 1920/2.1=5 HG3 GLN 91 - QD2 LEU 73 far 0 77 0 - 7.8-9.9 HB3 LEU 62 - QD2 LEU 73 far 0 93 0 - 8.7-11.9 HB3 LEU 62 - QD2 LEU 373 far 0 93 0 - 9.2-12.6 HG3 GLN 91 - QD2 LEU 373 far 0 77 0 - 9.2-11.3 Violated in 0 structures by 0.00 A. Peak 1782 from c13no.peaks (1.77, -0.65, 21.81 ppm; 3.56 A increased from 3.35 A): 2 out of 14 assignments used, quality = 0.66: HG2 ARG 70 + QD2 LEU 373 OK 47 62 90 84 1.5-3.8 3.0/1783=58, 2994/3067=13, ~1922=11, ~1914=9...(16) QB LEU 84 + QD2 LEU 73 OK 36 87 43 97 2.2-5.0 2.3/3067=52, 3.1/1082=28, 2938=25, ~8279=25...(16) HG2 ARG 70 - QD2 LEU 73 poor 15 62 25 - 2.2-4.9 QE MET 83 - QD2 LEU 73 far 5 100 5 - 3.5-4.9 QB LEU 84 - QD2 LEU 373 far 0 87 0 - 4.1-6.2 QE MET 83 - QD2 LEU 373 far 0 100 0 - 5.2-7.1 HB2 LEU 86 - QD2 LEU 73 far 0 98 0 - 5.3-7.0 HB3 ARG 74 - QD2 LEU 73 far 0 70 0 - 5.8-7.0 HB3 ARG 74 - QD2 LEU 373 far 0 70 0 - 6.2-7.9 HG2 ARG 78 - QD2 LEU 73 far 0 99 0 - 8.1-10.1 QB ARG 48 - QD2 LEU 73 far 0 96 0 - 9.2-10.9 HB2 LEU 86 - QD2 LEU 373 far 0 98 0 - 9.3-11.0 HB2 LEU 62 - QD2 LEU 73 far 0 81 0 - 9.9-12.2 HB2 LEU 62 - QD2 LEU 373 far 0 81 0 - 10.0-12.7 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 4 assignments used, quality = 0.71: HD2 ARG 70 + QD2 LEU 373 OK 71 99 90 80 1.2-3.6 3.0/1782=28, 1922/2.1=20, 2601/207=19, 1914/2.1=13...(14) HD2 ARG 70 - QD2 LEU 73 far 15 99 15 - 2.4-5.6 HA LEU 73 - QD2 LEU 73 far 0 100 0 - 3.8-4.1 HA LEU 73 - QD2 LEU 373 far 0 100 0 - 6.0-8.3 Violated in 4 structures by 0.07 A. Peak 1784 from c13no.peaks (3.68, -0.65, 21.81 ppm; 3.96 A): 0 out of 2 assignments used, quality = 0.00: HA MET 83 + QD2 LEU 73 far 12 92 13 - 3.3-5.2 HA MET 83 + QD2 LEU 373 far 0 92 0 - 7.1-9.4 Violated in 17 structures by 0.62 A. Peak 1785 from c13no.peaks (4.21, -0.65, 21.81 ppm; 5.50 A increased from 5.23 A): 1 out of 6 assignments used, quality = 0.31: HA GLU 67 + QD2 LEU 373 OK 31 99 68 46 4.6-6.0 3008/2938=45 HA GLU 67 - QD2 LEU 73 far 5 99 5 - 5.2-7.3 HA LEU 86 - QD2 LEU 73 far 4 89 5 - 5.4-6.9 HA GLU 76 - QD2 LEU 73 far 0 93 0 - 7.2-9.6 HA GLU 76 - QD2 LEU 373 far 0 93 0 - 8.2-10.4 HA LEU 86 - QD2 LEU 373 far 0 89 0 - 9.0-10.7 Violated in 8 structures by 0.12 A. Peak 1786 from c13no.peaks (7.17, -0.65, 21.81 ppm; 4.11 A): 0 out of 6 assignments used, quality = 0.00: H LEU 86 + QD2 LEU 73 far 11 72 15 - 3.9-5.5 HD1 TRP 72 + QD2 LEU 73 far 0 96 0 - 6.1-7.2 HZ PHE 47 + QD2 LEU 73 far 0 92 0 - 6.4-7.6 H LEU 86 + QD2 LEU 373 far 0 72 0 - 7.5-9.3 HZ PHE 47 + QD2 LEU 373 far 0 92 0 - 9.0-10.6 HD1 TRP 72 + QD2 LEU 373 far 0 96 0 - 9.2-10.7 Violated in 16 structures by 0.47 A. Peak 1787 from c13no.peaks (7.37, -0.65, 21.81 ppm; 4.35 A): 3 out of 10 assignments used, quality = 0.91: HH2 TRP 72 + QD2 LEU 73 OK 64 64 100 100 2.1-2.9 207=65, 2.4/218=65, 2.5/198=61, 204/3.1=50...(18) HZ2 TRP 72 + QD2 LEU 73 OK 57 99 58 100 3.9-4.8 198=77, 2.5/207=74, 192/3.1=57, 4.3/218=45...(14) H TRP 72 + QD2 LEU 73 OK 45 70 65 100 3.5-5.2 234/3.1=56, 1926/2.1=55, 1935/2.1=54, 1341=48...(14) H TRP 72 - QD2 LEU 373 far 0 70 0 - 4.7-6.7 HH2 TRP 72 - QD2 LEU 373 far 0 64 0 - 5.1-6.7 QE PHE 47 - QD2 LEU 73 far 0 100 0 - 5.6-6.7 H GLU 67 - QD2 LEU 373 far 0 87 0 - 5.9-7.3 H GLU 67 - QD2 LEU 73 far 0 87 0 - 6.3-8.1 HZ2 TRP 72 - QD2 LEU 373 far 0 99 0 - 7.1-8.7 QE PHE 47 - QD2 LEU 373 far 0 100 0 - 7.6-8.8 Violated in 0 structures by 0.00 A. Peak 1788 from c13no.peaks (7.57, -0.65, 21.81 ppm; 4.75 A): 1 out of 2 assignments used, quality = 1.00: H LEU 87 + QD2 LEU 73 OK 100 100 100 100 3.0-4.3 1102=100, 1103/3.1=52, 3076/3066=42, 3096/3133=39...(8) H LEU 87 - QD2 LEU 373 far 0 100 0 - 6.1-7.9 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 4 assignments used, quality = 0.99: H LEU 73 + QD2 LEU 73 OK 99 99 100 100 3.4-4.3 106=97, 1928/2.1=89, 1936/2.1=79, 752/3.1=75...(18) H LEU 73 - QD2 LEU 373 far 0 99 0 - 4.8-6.9 H ARG 78 - QD2 LEU 73 far 0 59 0 - 6.5-8.2 H ARG 78 - QD2 LEU 373 far 0 59 0 - 8.3-10.0 Violated in 0 structures by 0.00 A. Peak 1790 from c13no.peaks (8.35, -0.65, 21.81 ppm; 5.13 A): 2 out of 3 assignments used, quality = 1.00: H ARG 74 + QD2 LEU 73 OK 99 99 100 100 2.9-4.7 5.0=100 H ARG 74 + QD2 LEU 373 OK 51 99 58 89 4.0-6.4 1929/2.1=37, 313/7.8=28, 5.0/1930=28, 1001=24...(8) H ARG 48 - QD2 LEU 73 far 0 87 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 1791 from c13no.peaks (10.33, -0.65, 21.81 ppm; 5.50 A increased from 5.10 A): 0 out of 2 assignments used, quality = 0.00: HE1 TRP 72 + QD2 LEU 73 far 2 98 3 - 5.6-6.5 HE1 TRP 72 + QD2 LEU 373 far 0 98 0 - 8.9-10.3 Violated in 20 structures by 0.55 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 2.0-2.1 700=87, 4.6/698=15, 701/5.7=10, ~700=10...(8) H ALA 43 + QB ALA 42 OK 38 78 63 77 2.4-2.9 3.5=46, 4.6/700=18, 1654/4.6=15, 129/5.0=10...(9) HE21 GLN 71 - QB ALA 42 far 0 89 0 - 7.4-8.8 H VAL 119 - QB ALA 102 far 0 43 0 - 8.5-9.3 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 4.2-4.5 457/2.9=79, 5.3=63, 1134/5.6=44, 1135/5.6=44...(18) H GLY 127 - QB ALA 102 far 0 52 0 - 6.4-18.5 H LEU 68 - QB ALA 42 far 0 100 0 - 9.6-10.9 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 5 assignments used, quality = 0.97: H ARG 103 + QB ALA 102 OK 97 97 100 100 2.4-2.9 242=97, 230/2.9=52, 3.0/3558=37, 495/1218=19...(16) H ILE 100 - QB ALA 102 far 0 100 0 - 4.4-5.0 H TRP 72 - QB ALA 42 far 0 47 0 - 8.5-9.7 HZ2 TRP 72 - QB ALA 42 far 0 67 0 - 9.2-10.5 QE PHE 47 - QB ALA 42 far 0 67 0 - 9.2-9.6 Violated in 0 structures by 0.00 A. Peak 1795 from c13no.peaks (8.09, 1.45, 18.62 ppm; 2.95 A): 1 out of 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 - 4.6-4.9 H GLY 106 - QB ALA 102 far 0 76 0 - 5.1-5.8 Violated in 0 structures by 0.00 A. Peak 1796 from c13no.peaks (2.38, 1.45, 18.62 ppm; 4.20 A): 1 out of 3 assignments used, quality = 0.56: HB2 PRO 98 + QB ALA 102 OK 56 81 90 77 3.4-4.2 2.3/3448=56, ~3437=32, ~484=15, 5.5/440=7 QG GLN 105 - QB ALA 102 far 0 78 0 - 5.1-6.0 HG2 GLN 101 - QB ALA 102 far 0 100 0 - 5.8-6.4 Violated in 0 structures by 0.00 A. Peak 1797 from c13no.peaks (3.25, 1.44, 18.36 ppm; 4.67 A increased from 4.40 A): 2 out of 7 assignments used, quality = 0.85: QD ARG 46 + QB ALA 42 OK 76 99 98 78 3.8-4.7 694/3.5=46, 1580/4.5=41, 1580/2.1=18, 682/8.3=17 QD ARG 103 + QB ALA 102 OK 39 66 60 98 2.5-5.8 3560/242=66, 3552/3558=63, 6.4=39, 3561/6.2=29...(8) QD ARG 124 - QB ALA 102 far 0 38 0 - 6.0-14.2 HD3 PRO 97 - QB ALA 102 far 0 61 0 - 7.0-7.2 HB2 PHE 47 - QB ALA 42 far 0 68 0 - 7.3-8.2 QD ARG 124 - QB ALA 402 far 0 38 0 - 9.0-17.4 HD2 ARG 108 - QB ALA 102 far 0 42 0 - 9.2-13.2 Violated in 0 structures by 0.00 A. Peak 1799 from c13no.peaks (1.53, 2.61, 42.84 ppm; 4.99 A): 1 out of 3 assignments used, quality = 0.63: HB2 ARG 44 + HD3 ARG 44 OK 63 63 100 100 2.0-3.2 3.6=100 HB3 LEU 68 - HD3 ARG 44 far 0 92 0 - 7.0-9.4 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 - 7.6-10.8 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 4 assignments used, quality = 0.92: HB3 ARG 44 + HD3 ARG 44 OK 92 92 100 100 2.0-3.7 3.6=100 QD1 LEU 73 - HD3 ARG 44 far 0 100 0 - 7.7-10.7 QD2 LEU 62 - HD3 ARG 44 far 0 99 0 - 9.6-12.6 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 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1803 from c13no.peaks (3.19, 2.61, 42.84 ppm; 4.27 A): 1 out of 3 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 - 9.0-12.8 HD3 ARG 70 - HD3 ARG 344 far 0 60 0 - 9.9-14.3 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 4 assignments used, quality = 0.99: HD3 ARG 44 + HD2 ARG 44 OK 99 99 100 100 1.8-1.8 1.8=100 HB2 CYS 69 - HD2 ARG 44 far 0 92 0 - 5.3-7.9 HG2 MET 83 - HD2 ARG 44 far 0 81 0 - 7.5-11.1 HB3 PHE 50 - HD2 ARG 44 far 0 100 0 - 9.6-12.3 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 2.0-4.0 3.6=100 HB3 LEU 68 - HD2 ARG 44 far 0 96 0 - 7.7-9.3 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 - 8.8-11.5 Violated in 0 structures by 0.00 A. Peak 1807 from c13no.peaks (2.74, 1.50, 29.57 ppm; 5.00 A): 1 out of 3 assignments used, quality = 1.00: HA ARG 44 + HB2 ARG 44 OK 100 100 100 100 2.2-3.0 3.0=100 QB PRO 40 - HB2 ARG 44 poor 15 100 28 56 4.5-6.3 695/7.0=30, 251/256=15, 1827/2.9=14, 1629/5.8=13 HB3 TRP 72 - HB2 ARG 44 far 0 68 0 - 6.1-7.9 Violated in 0 structures by 0.00 A. Peak 1808 from c13no.peaks (3.19, 1.50, 29.57 ppm; 5.09 A): 1 out of 1 assignment used, quality = 0.98: HD2 ARG 44 + HB2 ARG 44 OK 98 98 100 100 2.0-4.0 3.6=100 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 = 1.00: HB3 PHE 47 + HA ARG 44 OK 100 100 100 100 1.7-2.0 1.8/1810=88, 4.1/1846=53, 4.1/745=52, 4.4/1843=51...(10) 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 = 0.98: HB2 PHE 47 + HA ARG 44 OK 98 99 100 99 2.9-3.5 1.8/1809=71, 674/1846=49, 4.1/745=46, 4.4/1843=44...(9) QD ARG 46 - HA ARG 44 far 0 71 0 - 5.7-6.4 HB2 PHE 50 - HA ARG 44 far 0 83 0 - 8.3-9.6 Violated in 0 structures by 0.00 A. Peak 1811 from c13no.peaks (1.50, 0.29, 29.57 ppm; 4.61 A): 1 out of 3 assignments used, quality = 1.00: HB2 ARG 44 + HB3 ARG 44 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 68 - HB3 ARG 44 far 0 89 0 - 7.2-8.5 Violated in 0 structures by 0.00 A. Peak 1812 from c13no.peaks (2.74, 0.29, 29.57 ppm; 4.88 A): 1 out of 3 assignments used, quality = 1.00: HA ARG 44 + HB3 ARG 44 OK 100 100 100 100 2.3-3.0 3.0=100 QB PRO 40 - HB3 ARG 44 far 2 100 3 - 4.9-7.6 HB3 TRP 72 - HB3 ARG 44 far 0 68 0 - 6.5-8.5 Violated in 0 structures by 0.00 A. Peak 1813 from c13no.peaks (2.62, 0.29, 29.57 ppm; 5.49 A): 1 out of 3 assignments used, quality = 0.99: HD3 ARG 44 + HB3 ARG 44 OK 99 99 100 100 2.0-3.7 3.6=100 HB2 CYS 69 - HB3 ARG 44 far 0 92 0 - 6.0-9.5 HB3 PHE 50 - HB3 ARG 44 far 0 100 0 - 9.3-11.2 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 2.2-3.0 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 2.2-2.7 3.0=100 QD2 LEU 65 - HD2 ARG 44 far 0 99 0 - 7.4-10.1 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 2.3-2.9 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 7 assignments used, quality = 0.00: HB2 LEU 86 + HD2 ARG 44 poor 17 85 20 - 3.6-6.0 HG LEU 89 + HD2 ARG 44 far 0 93 0 - 6.7-13.0 QE MET 83 + HD2 ARG 44 far 0 63 0 - 7.6-10.5 HB2 LEU 45 + HD2 ARG 44 far 0 97 0 - 7.9-9.2 QB LEU 84 + HD2 ARG 44 far 0 97 0 - 9.6-11.6 HG2 ARG 70 + HD2 ARG 344 far 0 100 0 - 9.9-13.1 Violated in 15 structures by 0.68 A. Peak 1819 from c13no.peaks (1.98, 3.18, 42.84 ppm; 4.44 A): 0 out of 3 assignments used, quality = 0.00: QB ARG 70 + HD2 ARG 44 far 0 100 0 - 8.8-10.2 QB GLN 82 + HD2 ARG 44 far 0 78 0 - 8.8-11.1 QG PRO 75 + HD2 ARG 344 far 0 97 0 - 9.6-11.3 Violated in 20 structures by 3.79 A. Peak 1820 from c13no.peaks (2.24, 2.61, 42.84 ppm; 5.17 A): 0 out of 3 assignments used, quality = 0.00: HB2 LEU 89 + HD3 ARG 44 far 0 57 0 - 8.0-12.8 HG3 GLU 85 + HD3 ARG 44 far 0 76 0 - 8.2-11.3 HB2 MET 83 + HD3 ARG 44 far 0 90 0 - 9.9-12.9 Violated in 20 structures by 3.56 A. Peak 1821 from c13no.peaks (0.30, -0.75, 26.01 ppm; 5.50 A): 1 out of 4 assignments used, quality = 0.97: HB3 ARG 44 + HG3 ARG 44 OK 97 97 100 100 2.2-3.0 2.9=100 QD1 LEU 73 - HG3 ARG 44 far 0 73 0 - 7.4-10.5 QD2 LEU 62 - HG3 ARG 44 far 0 85 0 - 9.7-12.8 Violated in 0 structures by 0.00 A. Peak 1822 from c13no.peaks (0.61, -0.75, 26.01 ppm; 4.44 A): 1 out of 3 assignments used, quality = 0.99: HG2 ARG 44 + HG3 ARG 44 OK 99 99 100 100 1.8-1.8 1.8=100 QD2 LEU 65 - HG3 ARG 44 far 0 95 0 - 6.6-10.4 Violated in 0 structures by 0.00 A. Peak 1823 from c13no.peaks (1.50, -0.75, 26.01 ppm; 5.23 A): 1 out of 3 assignments used, quality = 1.00: HB2 ARG 44 + HG3 ARG 44 OK 100 100 100 100 2.2-2.8 2.9=100 HB3 LEU 68 - HG3 ARG 44 far 0 89 0 - 6.1-8.3 Violated in 0 structures by 0.00 A. Peak 1824 from c13no.peaks (1.59, -0.75, 26.01 ppm; 5.22 A): 1 out of 7 assignments used, quality = 0.83: QB ALA 43 + HG3 ARG 44 OK 83 85 100 98 3.5-4.9 3.6/707=69, 6.6=50, 1825/2.9=47, 1629/4.0=34...(8) QG ARG 48 - HG3 ARG 44 poor 16 63 25 - 3.1-7.7 HG LEU 45 - HG3 ARG 44 far 2 71 3 - 4.8-8.6 QG ARG 66 - HG3 ARG 344 far 0 100 0 - 9.1-12.9 QG ARG 66 - HG3 ARG 44 far 0 100 0 - 9.5-12.4 QG ARG 74 - HG3 ARG 44 far 0 100 0 - 9.5-11.8 Violated in 0 structures by 0.00 A. Peak 1825 from c13no.peaks (1.60, 0.29, 29.57 ppm; 5.32 A increased from 5.01 A): 2 out of 4 assignments used, quality = 0.99: QB ALA 43 + HB3 ARG 44 OK 99 99 100 100 4.2-5.3 716/3.8=87, 5.8=78, 1824/2.9=65, 1629/3.0=47...(8) HG LEU 45 + HB3 ARG 44 OK 26 95 33 86 4.7-7.4 1949/4.6=63, 758/6.5=42, 8.3=26, 666/7.5=5 QG ARG 48 - HB3 ARG 44 lone 4 90 53 8 2.9-6.6 6.9/3237=8 Violated in 0 structures by 0.00 A. Peak 1826 from c13no.peaks (2.62, -0.75, 26.01 ppm; 5.17 A): 1 out of 4 assignments used, quality = 0.99: HD3 ARG 44 + HG3 ARG 44 OK 99 99 100 100 2.2-3.0 3.0=100 HB2 CYS 69 - HG3 ARG 44 poor 9 92 25 40 5.0-7.4 186/199=39 HB3 PHE 50 - HG3 ARG 44 far 0 100 0 - 8.7-12.2 HG2 MET 83 - HG3 ARG 44 far 0 81 0 - 8.7-12.5 Violated in 0 structures by 0.00 A. Peak 1827 from c13no.peaks (2.74, -0.75, 26.01 ppm; 4.87 A): 2 out of 3 assignments used, quality = 1.00: HA ARG 44 + HG3 ARG 44 OK 100 100 100 100 2.0-3.5 4.0=100 QB PRO 40 + HG3 ARG 44 OK 25 100 53 48 3.5-6.8 695/7.7=23, 251/263=16, 1629/1824=12, 1807/2.9=9 HB3 TRP 72 - HG3 ARG 44 far 2 68 3 - 4.7-8.0 Violated in 0 structures by 0.00 A. Peak 1828 from c13no.peaks (3.19, -0.75, 26.01 ppm; 5.07 A): 1 out of 3 assignments used, quality = 1.00: HD2 ARG 44 + HG3 ARG 44 OK 100 100 100 100 2.3-2.9 3.0=100 QD ARG 74 - HG3 ARG 44 far 0 98 0 - 8.6-11.7 HD3 ARG 70 - HG3 ARG 344 far 0 78 0 - 9.9-13.6 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 2.2-3.4 4.0=100 QB PRO 40 - HG2 ARG 44 poor 20 100 20 - 4.2-7.4 HB3 TRP 72 - HG2 ARG 44 far 0 68 0 - 5.3-9.0 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 4 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 - 4.8-7.4 HB3 PHE 50 - HG2 ARG 44 far 0 100 0 - 8.4-11.5 HG2 MET 83 - HG2 ARG 44 far 0 92 0 - 8.6-13.4 Violated in 0 structures by 0.00 A. Peak 1832 from c13no.peaks (7.20, 2.61, 42.84 ppm; 5.50 A): 1 out of 3 assignments used, quality = 0.59: HD1 TRP 72 + HD3 ARG 44 OK 59 68 88 99 2.5-6.2 2.6/1836=76, 648/2.9=67, ~263=47, 54/1834=38...(7) HZ PHE 47 - HD3 ARG 44 far 13 76 18 - 4.1-7.2 H LEU 86 - HD3 ARG 44 far 0 95 0 - 7.4-10.1 Violated in 4 structures by 0.07 A. Peak 1833 from c13no.peaks (7.38, 2.61, 42.84 ppm; 5.19 A increased from 4.89 A): 2 out of 3 assignments used, quality = 0.90: QE PHE 47 + HD3 ARG 44 OK 76 93 85 96 2.0-5.6 ~303=61, ~1837=55, 1838/1.8=42, 319/3.0=36...(6) HZ2 TRP 72 + HD3 ARG 44 OK 58 87 68 100 3.3-5.9 185/1.8=85, 199/3.0=72, 2.8/1836=66, 5.0/1832=45...(7) HH2 TRP 72 - HD3 ARG 44 far 0 92 0 - 5.5-8.3 Violated in 0 structures by 0.00 A. Peak 1834 from c13no.peaks (8.45, 2.61, 42.84 ppm; 5.36 A): 1 out of 1 assignment used, quality = 0.71: H ARG 44 + HD3 ARG 44 OK 71 71 100 100 3.2-5.0 715/3.6=84, 3.0/1149=83, 5.8=79, 709/3.0=56...(11) Violated in 0 structures by 0.00 A. Peak 1835 from c13no.peaks (8.63, 2.61, 42.84 ppm; 4.82 A): 1 out of 2 assignments used, quality = 1.00: HE ARG 44 + HD3 ARG 44 OK 100 100 100 100 2.3-2.9 2.9=100 H LEU 65 - HD3 ARG 44 far 0 100 0 - 9.9-12.5 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 1.8-4.8 253=76, 2.6/1832=72, ~185=69, 263/3.0=67...(13) Violated in 0 structures by 0.00 A. Peak 1837 from c13no.peaks (7.25, 3.18, 42.84 ppm; 5.50 A): 1 out of 1 assignment used, quality = 0.97: QD PHE 47 + HD2 ARG 44 OK 97 99 100 99 3.6-5.0 303/3.0=93, 2.2/1838=43, ~1833=37, ~319=29...(6) Violated in 0 structures by 0.00 A. Peak 1838 from c13no.peaks (7.38, 3.18, 42.84 ppm; 5.11 A): 2 out of 3 assignments used, quality = 0.99: QE PHE 47 + HD2 ARG 44 OK 90 93 100 96 2.7-4.7 2.2/1837=68, ~303=59, 1833/1.8=45, 319/3.0=35 HZ2 TRP 72 + HD2 ARG 44 OK 86 87 100 99 2.9-4.2 185=72, 199/3.0=70, ~253=56, ~1836=49...(6) HH2 TRP 72 - HD2 ARG 44 far 0 92 0 - 5.3-6.6 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 3 assignments used, quality = 0.93: HE ARG 44 + HD2 ARG 44 OK 93 93 100 100 2.3-2.9 2.9=100 H ARG 66 - HD2 ARG 44 far 0 60 0 - 8.9-11.6 H LEU 65 - HD2 ARG 44 far 0 87 0 - 9.7-12.2 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 2.7-3.6 4.6=100 Violated in 0 structures by 0.00 A. Peak 1841 from c13no.peaks (8.43, 1.50, 29.57 ppm; 4.74 A): 1 out of 1 assignment used, quality = 0.99: H ARG 44 + HB2 ARG 44 OK 99 99 100 100 2.1-3.5 3.8=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): 2 out of 3 assignments used, quality = 0.72: HD1 TRP 72 + HA ARG 44 OK 48 87 55 99 4.9-6.1 54/3.0=73, 1651/4.8=66, 1832/1149=54, ~256=49...(7) HZ PHE 47 + HA ARG 44 OK 47 92 53 98 5.4-6.1 2.2/1843=83, 5.8/1810=51, 5.8/1809=48, 8.2/1846=27 H LEU 86 - HA ARG 44 far 0 100 0 - 9.5-11.6 Violated in 0 structures by 0.00 A. Peak 1843 from c13no.peaks (7.36, 2.73, 60.63 ppm; 5.23 A): 1 out of 4 assignments used, quality = 0.95: QE PHE 47 + HA ARG 44 OK 95 97 100 98 3.8-4.5 4.4/1810=61, 4.4/1809=56, 2.2/1842=35, 6.3/745=35...(8) HZ2 TRP 72 - HA ARG 44 far 5 99 5 - 5.1-6.5 H GLU 67 - HA ARG 44 far 0 60 0 - 8.8-10.2 H TRP 72 - HA ARG 44 far 0 95 0 - 8.9-9.4 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 3.5-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 1845 from c13no.peaks (8.44, 2.73, 60.63 ppm; 4.51 A): 1 out of 1 assignment used, quality = 0.89: H ARG 44 + HA ARG 44 OK 89 89 100 100 2.7-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 1846 from c13no.peaks (7.65, 2.73, 60.63 ppm; 5.32 A): 1 out of 1 assignment used, quality = 1.00: H PHE 47 + HA ARG 44 OK 100 100 100 100 3.2-3.4 676=76, 674/1810=71, 397/663=69, 4.1/1809=62...(11) Violated in 0 structures by 0.00 A. Peak 1847 from c13no.peaks (7.54, 2.73, 60.63 ppm; 5.50 A): 1 out of 1 assignment used, quality = 0.99: H ARG 46 + HA ARG 44 OK 99 99 100 100 4.6-4.9 663=99, 126/3.6=92, 127/3.0=78, 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 2.8-4.0 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 2.2-3.6 3.8=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 2 assignments used, quality = 0.97: H LEU 45 + HG2 ARG 44 OK 97 100 98 100 2.9-5.2 4.8=100 H LEU 93 - HG2 ARG 44 far 0 83 0 - 9.3-12.9 Violated in 4 structures by 0.01 A. Peak 1852 from c13no.peaks (6.92, 3.78, 58.45 ppm; 5.06 A increased from 4.76 A): 1 out of 9 assignments used, quality = 0.94: QD PHE 92 + HA LEU 62 OK 94 100 95 99 3.3-5.2 147/3.9=75, 4.5/428=42, 145/4.3=38, 1721/8167=37...(12) QD PHE 92 - HA LEU 362 far 0 100 0 - 5.2-6.9 H PHE 50 - HA LEU 62 far 0 71 0 - 5.6-7.3 H LEU 96 - HA LEU 62 far 0 92 0 - 6.7-9.2 HZ PHE 92 - HA LEU 62 far 0 63 0 - 6.8-8.9 HZ PHE 92 - HA LEU 362 far 0 63 0 - 7.6-9.8 H PHE 50 - HA LEU 45 far 0 52 0 - 7.6-8.5 HE22 GLN 59 - HA LEU 362 far 0 99 0 - 7.6-10.2 HE22 GLN 59 - HA LEU 62 far 0 99 0 - 8.5-10.6 Violated in 1 structures by 0.01 A. Peak 1853 from c13no.peaks (7.36, 3.23, 57.48 ppm; 5.48 A): 2 out of 4 assignments used, quality = 0.97: H TRP 72 + HA LEU 73 OK 96 96 100 100 4.3-4.5 234/2.9=85, 291/3.6=78, 315/3.0=74, 6.3=64...(9) HZ2 TRP 72 + HA LEU 73 OK 22 99 23 100 5.0-6.4 192/2.9=84, 194/2650=76, 198/4.1=68, ~204=67...(8) QE PHE 47 - HA LEU 73 far 0 97 0 - 8.8-9.9 H TRP 72 - HA LEU 373 far 0 96 0 - 9.2-10.6 Violated in 0 structures by 0.00 A. Peak 1854 from c13no.peaks (7.99, 3.23, 57.48 ppm; 4.26 A): 1 out of 2 assignments used, quality = 1.00: H LEU 73 + HA LEU 73 OK 100 100 100 100 2.9-2.9 3.0=100 H LEU 73 - HA LEU 373 far 0 100 0 - 8.9-10.4 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 2 assignments used, quality = 0.99: H ARG 74 + HA LEU 73 OK 99 99 100 100 3.2-3.6 3.6=100 H ARG 74 - HA LEU 373 far 0 99 0 - 7.2-8.9 Violated in 0 structures by 0.00 A. Peak 1856 from c13no.peaks (7.86, 4.19, 57.59 ppm; 3.65 A): 1 out of 2 assignments used, quality = 0.73: H LEU 118 + HA LEU 118 OK 73 73 100 100 2.7-2.9 3.0=100 H GLU 114 - HA LEU 118 far 0 63 0 - 8.7-9.2 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 = 0.74: H GLY 121 + HA LEU 118 OK 74 78 100 95 3.1-3.9 619=77, 1320/4.5=25, 621/5.3=21, 1318/4004=20...(10) H VAL 104 - HA LEU 118 far 0 78 0 - 5.9-7.2 H ALA 115 - HA LEU 118 far 0 100 0 - 7.4-7.7 H GLY 128 - HA LEU 118 far 0 100 0 - 8.1-20.0 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 99 100 100 100 2.8-4.8 5.5=94, 1.7/1859=87, ~1155=46, 6.7/427=23 Violated in 0 structures by 0.00 A. Peak 1859 from c13no.peaks (6.69, 3.97, 57.62 ppm; 5.15 A): 1 out of 3 assignments used, quality = 0.78: HE21 GLN 91 + HA GLN 91 OK 78 81 98 99 2.2-5.2 5.5=81, 1.7/1858=75, 433/1861=55, ~1155=41...(6) HE22 GLN 105 - HA GLN 91 far 0 100 0 - 7.3-10.7 HE22 GLN 101 - HA GLN 91 far 0 83 0 - 8.2-10.0 Violated in 1 structures by 0.00 A. Peak 1860 from c13no.peaks (7.62, 3.97, 57.62 ppm; 5.16 A): 0 out of 2 assignments used, quality = 0.00: H ALA 95 + HA GLN 91 far 0 100 0 - 5.5-6.7 HE21 GLN 101 + HA GLN 91 far 0 100 0 - 8.0-10.1 Violated in 20 structures by 1.01 A. Peak 1861 from c13no.peaks (7.78, 3.97, 57.62 ppm; 4.77 A increased from 4.24 A): 1 out of 3 assignments used, quality = 0.83: H GLY 94 + HA GLN 91 OK 83 100 85 98 3.8-5.0 430/3.6=60, 438/1863=48, 435/5.4=48, 433/1859=43...(8) H GLU 90 - HA GLN 91 poor 16 63 25 - 4.6-5.4 H ALA 61 - HA GLN 91 far 0 93 0 - 8.7-11.4 Violated in 4 structures by 0.03 A. Peak 1862 from c13no.peaks (7.93, 3.97, 57.62 ppm; 4.31 A): 1 out of 3 assignments used, quality = 0.93: H GLN 91 + HA GLN 91 OK 93 93 100 100 2.6-2.9 3.0=100 H ALA 115 - HA GLN 91 far 0 92 0 - 9.5-11.2 H ARG 70 - HA GLN 91 far 0 57 0 - 9.5-10.8 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 4 assignments used, quality = 0.91: H LEU 93 + HA GLN 91 OK 91 92 100 99 4.0-5.2 421/3.6=78, 438/1861=65, 444/5.9=48, 6.9=45...(8) H LEU 62 - HA GLN 91 far 0 100 0 - 7.4-9.7 H GLN 64 - HA GLN 91 far 0 97 0 - 8.9-11.1 H LEU 45 - HA GLN 91 far 0 99 0 - 9.1-10.5 Violated in 0 structures by 0.00 A. Peak 1864 from c13no.peaks (6.93, 3.75, 57.75 ppm; 4.44 A): 1 out of 3 assignments used, quality = 0.93: QD PHE 92 + HA LEU 93 OK 93 93 100 100 2.2-2.7 3289/881=68, 440/2.9=66, 107=61, 432/3.6=57...(17) H LEU 96 - HA LEU 93 far 0 100 0 - 5.2-6.4 HE22 GLN 59 - HA LEU 393 far 0 87 0 - 5.8-8.1 Violated in 0 structures by 0.00 A. Peak 1865 from c13no.peaks (7.62, 3.75, 57.75 ppm; 5.14 A): 1 out of 3 assignments used, quality = 1.00: H ALA 95 + HA LEU 93 OK 100 100 100 100 3.7-4.3 431/3.6=89, 439/2.9=80, 2.9/3274=74, 449/5.3=56...(16) HE21 GLN 101 - HA LEU 93 far 5 100 5 - 5.2-6.2 HE21 GLN 59 - HA LEU 393 far 2 100 3 - 4.9-7.8 Violated in 0 structures by 0.00 A. Peak 1866 from c13no.peaks (7.76, 3.75, 57.75 ppm; 4.95 A): 1 out of 5 assignments used, quality = 0.96: H GLY 94 + HA LEU 93 OK 96 96 100 100 3.4-3.6 3.6=100 H ALA 117 - HA LEU 93 far 0 100 0 - 7.2-9.6 H GLU 90 - HA LEU 93 far 0 90 0 - 7.6-8.6 H ALA 61 - HA LEU 93 far 0 68 0 - 8.5-10.7 H ALA 61 - HA LEU 393 far 0 68 0 - 9.7-11.7 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 4 assignments used, quality = 1.00: H LEU 93 + HA LEU 93 OK 100 100 100 100 2.4-2.6 2.9=100 H LEU 62 - HA LEU 93 far 0 96 0 - 7.3-9.3 H GLN 64 - HA LEU 393 far 0 100 0 - 9.8-12.0 H LEU 62 - HA LEU 393 far 0 96 0 - 9.8-11.5 Violated in 0 structures by 0.00 A. Peak 1868 from c13no.peaks (4.03, 1.39, 42.19 ppm; 4.22 A): 0 out of 1 assignment used, quality = 0.00: HA ALA 43 + HB3 LEU 45 far 0 78 0 - 5.3-6.4 Violated in 20 structures by 1.87 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 2.2-3.9 665/1.8=90, 4.6=86, 125/1870=63, 671/3.1=58...(16) 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 2.9-3.6 4.0=87, 685/1.8=86, 686/3.0=54, 4.4/1942=52...(13) Violated in 0 structures by 0.00 A. Peak 1871 from c13no.peaks (8.12, 1.76, 42.19 ppm; 3.37 A): 2 out of 7 assignments used, quality = 1.00: H LEU 62 + HB2 LEU 62 OK 99 99 100 100 2.1-2.7 883=99, 885/1.8=62, 176/899=36, 2300/3.0=33...(16) H LEU 45 + HB2 LEU 45 OK 93 93 100 100 2.0-2.6 685=91, 687/1.8=57, 125/665=39, 686/3.0=39...(15) H LEU 62 - HB2 LEU 362 far 0 99 0 - 3.8-6.9 H LEU 93 - HB2 LEU 62 far 0 98 0 - 4.4-8.2 H GLN 64 - HB2 LEU 62 far 0 100 0 - 5.3-7.0 H GLN 64 - HB2 LEU 362 far 0 100 0 - 6.2-8.7 H LEU 93 - HB2 LEU 362 far 0 98 0 - 7.5-11.9 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 2 assignments used, quality = 0.93: H ARG 46 + HB2 LEU 45 OK 93 93 100 100 2.0-2.8 665=91, 667/1.8=76, 125/685=64, 671/3.1=52...(16) H LEU 87 - HB2 LEU 62 far 0 95 0 - 9.9-12.2 Violated in 0 structures by 0.00 A. Peak 1873 from c13no.peaks (3.96, 1.31, 42.19 ppm; 4.02 A): 0 out of 9 assignments used, quality = 0.00: HA GLN 59 + HB3 LEU 62 far 12 100 13 - 3.3-6.1 HA GLN 59 + HB3 LEU 362 far 10 100 10 - 3.3-6.2 HA PRO 112 + HB3 LEU 62 far 0 76 0 - 4.4-7.1 HA LEU 89 + HB3 LEU 62 far 0 81 0 - 5.1-7.1 HA GLN 91 + HB3 LEU 62 far 0 95 0 - 5.6-8.4 HA PRO 112 + HB3 LEU 362 far 0 76 0 - 6.3-10.2 HA LEU 89 + HB3 LEU 362 far 0 81 0 - 7.0-11.3 HA ALA 115 + HB3 LEU 62 far 0 83 0 - 8.6-12.0 HA GLN 91 + HB3 LEU 362 far 0 95 0 - 9.7-13.1 Violated in 9 structures by 0.10 A. Peak 1874 from c13no.peaks (3.96, 1.75, 42.19 ppm; 4.55 A increased from 4.05 A): 3 out of 11 assignments used, quality = 0.98: HA GLN 59 + HB2 LEU 62 OK 89 100 90 99 2.2-5.1 2215/883=69, 2198=47, 2216/1878=40, 2196/3.1=34...(17) HA GLN 59 + HB2 LEU 362 OK 71 100 73 97 2.7-5.2 2290/3.1=41, 2198=39, 2195/3.1=35, ~8218=34...(15) HA ARG 46 + HB2 LEU 45 OK 29 73 40 100 4.3-5.1 2.9/665=79, ~667=52, ~1869=47, 5.8/685=40...(12) HA PRO 112 - HB2 LEU 62 far 4 76 5 - 4.4-7.3 HA PRO 112 - HB2 LEU 362 far 0 76 0 - 5.4-10.1 HA LEU 89 - HB2 LEU 362 far 0 81 0 - 6.2-11.6 HA GLN 91 - HB2 LEU 62 far 0 95 0 - 6.3-9.3 HA LEU 89 - HB2 LEU 62 far 0 81 0 - 6.4-8.4 QD PRO 38 - HB2 LEU 45 far 0 60 0 - 8.5-10.8 HA ALA 115 - HB2 LEU 62 far 0 83 0 - 9.0-12.1 HA GLN 91 - HB2 LEU 362 far 0 95 0 - 9.3-13.6 Violated in 0 structures by 0.00 A. Peak 1875 from c13no.peaks (4.03, 1.76, 42.19 ppm; 4.71 A increased from 3.97 A): 1 out of 3 assignments used, quality = 0.70: HA ALA 43 + HB2 LEU 45 OK 70 78 98 92 4.3-4.8 1576/665=54, 5.4/1583=48, 6.7/685=32, 1584/5.9=30...(7) HA GLU 90 - HB2 LEU 62 far 0 95 0 - 8.1-11.3 HA GLU 90 - HB2 LEU 362 far 0 95 0 - 10.0-15.0 Violated in 2 structures by 0.00 A. Peak 1877 from c13no.peaks (8.13, 1.31, 42.19 ppm; 3.89 A): 1 out of 6 assignments used, quality = 0.96: H LEU 62 + HB3 LEU 62 OK 96 96 100 100 2.8-3.7 4.0=90, 883/1.8=87, 2300/3.0=51, 176/4.6=42...(16) H LEU 62 - HB3 LEU 362 far 2 96 3 - 3.4-7.1 H LEU 93 - HB3 LEU 62 far 0 100 0 - 4.5-7.6 H GLN 64 - HB3 LEU 62 far 0 100 0 - 5.1-7.2 H GLN 64 - HB3 LEU 362 far 0 100 0 - 5.6-8.6 H LEU 93 - HB3 LEU 362 far 0 100 0 - 8.4-11.7 Violated in 0 structures by 0.00 A. Peak 1878 from c13no.peaks (7.74, 1.75, 42.19 ppm; 4.36 A increased from 4.10 A): 1 out of 8 assignments used, quality = 0.97: H ALA 63 + HB2 LEU 62 OK 97 97 100 100 2.1-4.3 899=96, 176/883=79, 900/5.9=37, 904/3.1=30...(12) H ALA 63 - HB2 LEU 362 far 12 97 13 - 3.6-6.9 H HIS 51 - HB2 LEU 62 far 0 95 0 - 6.8-9.6 H GLU 90 - HB2 LEU 62 far 0 98 0 - 8.4-10.3 H GLU 90 - HB2 LEU 362 far 0 98 0 - 8.6-13.7 H ALA 117 - HB2 LEU 62 far 0 78 0 - 9.2-11.3 H ALA 117 - HB2 LEU 362 far 0 78 0 - 9.4-11.7 H HIS 51 - HB2 LEU 362 far 0 95 0 - 9.7-12.7 Violated in 0 structures by 0.00 A. Peak 1879 from c13no.peaks (3.49, 1.57, 42.42 ppm; 5.50 A increased from 4.63 A): 1 out of 1 assignment used, quality = 0.82: HA VAL 119 + HB3 LEU 122 OK 82 99 83 100 3.7-5.8 1882/1.8=98, 4006/4013=98, 4002/3.0=84, 616/1327=78...(8) Violated in 5 structures by 0.11 A. Peak 1881 from c13no.peaks (7.82, 1.57, 42.42 ppm; 4.48 A): 1 out of 2 assignments used, quality = 0.92: H ARG 123 + HB3 LEU 122 OK 92 92 100 100 3.7-4.4 4.6=94, 1884/1.8=77, 593/1327=72, 3989/3.0=55...(18) H LEU 118 - HB3 LEU 122 far 0 93 0 - 7.6-10.0 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 = 0.91: HA VAL 119 + HB2 LEU 122 OK 91 99 93 99 2.0-5.0 4006/3.1=79, 616/1326=61, 4002/3.0=60, 1879/1.8=52...(6) Violated in 4 structures by 0.08 A. Peak 1884 from c13no.peaks (7.81, 1.85, 42.42 ppm; 4.49 A): 1 out of 2 assignments used, quality = 0.98: H ARG 123 + HB2 LEU 122 OK 98 98 100 100 2.4-4.0 4.6=94, 593/1326=78, 1881/1.8=77, 3985/3.0=58...(18) H LEU 118 - HB2 LEU 122 far 0 83 0 - 5.8-8.5 Violated in 0 structures by 0.00 A. Peak 1885 from c13no.peaks (7.96, 1.85, 42.42 ppm; 5.50 A increased from 5.18 A): 2 out of 3 assignments used, quality = 0.98: H GLY 121 + HB2 LEU 122 OK 98 98 100 100 4.6-5.3 617/3986=88, 1319=87, 1318/3.0=75, 621/1882=60...(11) H VAL 104 + HB2 LEU 122 OK 21 98 63 33 4.1-6.9 726/3.1=28, ~452=7 H GLY 128 - HB2 LEU 122 far 2 89 3 - 5.2-16.0 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 6 assignments used, quality = 0.94: HA LEU 86 + HB3 LEU 89 OK 94 100 100 94 2.2-4.3 408/1146=52, 1888/1.8=52, 3088/1131=45, 3046=33...(6) HA GLU 67 - HB3 LEU 389 far 0 73 0 - 5.6-8.7 Violated in 4 structures by 0.01 A. Peak 1888 from c13no.peaks (4.20, 2.27, 42.58 ppm; 5.34 A increased from 4.50 A): 1 out of 3 assignments used, quality = 0.84: HA LEU 86 + HB2 LEU 89 OK 84 97 88 98 1.9-5.9 1886/1.8=86, 3087/4.6=63, 3088/3.9=60, 5.4/325=8 HA GLU 67 - HB2 LEU 389 far 0 96 0 - 5.6-9.1 HA GLU 60 - HB2 LEU 389 far 0 76 0 - 7.4-11.1 Violated in 3 structures by 0.04 A. Peak 1889 from c13no.peaks (7.76, 2.27, 42.58 ppm; 4.68 A): 1 out of 3 assignments used, quality = 0.90: H GLU 90 + HB2 LEU 89 OK 90 90 100 100 1.8-3.9 4.6=100 H ALA 61 - HB2 LEU 389 far 0 68 0 - 8.5-13.5 H GLY 94 - HB2 LEU 89 far 0 96 0 - 8.7-10.9 Violated in 0 structures by 0.00 A. Peak 1891 from c13no.peaks (7.76, 1.33, 42.58 ppm; 4.61 A): 1 out of 6 assignments used, quality = 0.97: H GLU 90 + HB3 LEU 89 OK 97 97 100 100 1.9-3.6 4.6=99, 1144/1.8=91, 1145/3.0=74, 412/1131=72...(10) H ALA 63 - HB3 LEU 389 far 0 60 0 - 7.5-10.0 H GLY 94 - HB3 LEU 89 far 0 87 0 - 8.8-10.5 Violated in 0 structures by 0.00 A. Peak 1893 from c13no.peaks (0.97, 0.97, 42.84 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Reference assignment not found:?HB3 LEU 73 -?HB3 LEU 73 Peak 1894 from c13no.peaks (-0.64, 0.97, 42.84 ppm; 4.15 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 73 +?HB3 LEU 73 OK 100 100 100 100 1.9-2.6 2.1/1919=99, 2.1/1896=94, 3.1/1900=89, 1789/753=74...(16) 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 4 assignments used, quality = 0.99: QD1 LEU 73 +?HB3 LEU 73 OK 99 99 100 100 2.1-3.2 1919=100, 2.1/1896=91, 2.1/1894=89, 3.1/1900=85...(15) Violated in 0 structures by 0.00 A. Peak 1896 from c13no.peaks (0.79, 0.97, 42.84 ppm; 4.01 A): 1 out of 3 assignments used, quality = 1.00: HG LEU 73 +?HB3 LEU 73 OK 100 100 100 100 2.4-3.0 2.1/1919=98, 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; 5.29 A increased from 4.70 A): 2 out of 11 assignments used, quality = 0.98: QE MET 83 +?HB3 LEU 73 OK 97 100 98 100 3.0-5.4 1635/1919=100, 2648/2649=87, 3.3/1898=87, 8128/753=87...(9) HG2 ARG 70 +?HB3 LEU 373 OK 28 73 63 61 3.9-7.2 3.0/1899=36, 1782/1780=20, 1902/1900=19, 8272/3116=5 HG2 ARG 70 -?HB3 LEU 73 far 6 73 8 - 4.9-7.8 QB LEU 84 -?HB3 LEU 73 far 5 95 5 - 5.1-7.4 Violated in 1 structures by 0.00 A. Peak 1898 from c13no.peaks (2.16, 0.97, 42.84 ppm; 5.36 A increased from 5.05 A): 1 out of 6 assignments used, quality = 0.86: HG3 MET 83 +?HB3 LEU 73 OK 86 98 88 100 2.9-5.7 1.8/2961=93, 2956/1894=80, 3.3/1897=69, 2.9/2960=63...(8) Violated in 2 structures by 0.02 A. Peak 1899 from c13no.peaks (3.23, 0.97, 42.84 ppm; 4.42 A): 2 out of 4 assignments used, quality = 1.00: HA LEU 73 +?HB3 LEU 73 OK 99 99 100 100 2.3-2.7 2649=100, 3.0/753=95, 2.9/1900=94, 4.1/1919=88...(10) HD2 ARG 70 +?HB3 LEU 373 OK 58 100 65 90 3.0-5.9 2601/204=39, 1922/1919=36, 1783/1780=34, 2606/999=26...(8) 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=86, 1896/3.0=76, 2649/2.9=75...(11) Violated in 0 structures by 0.00 A. Peak 1901 from c13no.peaks (0.77, 1.26, 42.84 ppm; 3.91 A): 3 out of 10 assignments used, quality = 0.99: ?HB3 LEU 73 + HB2 LEU 73 OK 88 97 100 91 1.8-1.8 1918/3.1=44, 754/4.0=37, 1003/4.6=32, 236/2.9=27...(9) HG LEU 73 + HB2 LEU 73 OK 81 81 100 100 2.4-3.0 3.0=100 HG LEU 73 +?HB3 LEU 73 OK 66 69 100 96 2.4-3.0 1936/752=61, 2.1/1920=44, 1910=40, 2.1/243=39...(7) HG LEU 73 - HB2 LEU 373 far 0 81 0 - 5.6-8.9 QD1 LEU 65 - HB2 LEU 73 far 0 89 0 - 8.6-10.9 QD1 LEU 65 - HB2 LEU 373 far 0 89 0 - 9.5-12.2 Violated in 0 structures by 0.00 A. Peak 1902 from c13no.peaks (1.77, 1.26, 42.84 ppm; 4.66 A): 3 out of 24 assignments used, quality = 1.00: QE MET 83 + HB2 LEU 73 OK 100 100 100 100 1.9-4.3 1635/3.1=88, 2648/2.9=64, 8128/4.0=60, 1912/3.0=60...(19) QE MET 83 +?HB3 LEU 73 OK 61 90 70 97 3.0-5.4 8128/752=78, 1635/1920=45, 2648/235=36, 1912/1910=34...(6) HG2 ARG 70 + HB2 LEU 373 OK 43 73 65 90 2.8-6.3 1782/3.1=46, ~1783=39, 3.0/239=19, ~1899=18...(11) QB LEU 84 - HB2 LEU 73 far 7 95 8 - 4.3-6.5 HG2 ARG 70 -?HB3 LEU 373 lone 2 62 33 9 3.9-7.2 3.0/239=9 HG2 ARG 70 - HB2 LEU 73 far 0 73 0 - 5.6-8.2 HB3 ARG 74 - HB2 LEU 73 far 0 60 0 - 5.6-7.2 HB2 LEU 86 - HB2 LEU 73 far 0 100 0 - 5.7-8.3 HB3 ARG 74 - HB2 LEU 373 far 0 60 0 - 6.0-8.6 QE MET 83 - HB2 LEU 373 far 0 100 0 - 7.3-9.7 HG2 ARG 78 - HB2 LEU 73 far 0 100 0 - 7.5-9.7 QB LEU 84 - HB2 LEU 373 far 0 95 0 - 7.6-9.0 QD LYS 80 - HB2 LEU 73 far 0 65 0 - 7.6-9.4 Violated in 0 structures by 0.00 A. Peak 1903 from c13no.peaks (2.13, 1.26, 42.84 ppm; 4.82 A): 2 out of 18 assignments used, quality = 0.94: HG3 MET 83 + HB2 LEU 73 OK 91 93 98 100 1.8-4.8 ~2961=50, 2956/3.1=50, ~2949=40, ~1635=39...(23) HG3 MET 83 +?HB3 LEU 73 OK 36 82 63 71 2.9-5.7 2956/243=30, 751/752=26, 3.3/1902=26, 2955/1920=24 QB GLU 85 - HB2 LEU 73 far 0 95 0 - 7.0-8.8 QB GLN 71 - HB2 LEU 373 far 0 100 0 - 7.1-9.5 QB GLU 67 - HB2 LEU 373 far 0 93 0 - 7.6-9.5 HG3 PRO 40 - HB2 LEU 73 far 0 71 0 - 8.0-10.4 QB GLN 71 - HB2 LEU 73 far 0 100 0 - 8.1-8.4 QG GLU 90 - HB2 LEU 73 far 0 100 0 - 8.6-12.2 HG3 MET 83 - HB2 LEU 373 far 0 93 0 - 9.1-13.1 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 2 assignments used, quality = 0.94: HA ARG 70 +?HB3 LEU 73 OK 94 95 100 99 2.4-4.1 319/753=85, 3.0/991=68, 2610/999=60, 1905/1900=48...(6) 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 4 assignments used, quality = 0.98: HA ARG 70 + HB2 LEU 73 OK 93 95 100 99 4.0-4.8 1904/1.8=80, 2610/4.6=57, 319/4.0=56, ~991=53...(8) HA ARG 70 +?HB3 LEU 73 OK 77 83 100 93 2.4-4.1 319/752=85, 2610/998=41, 2688/2679=15, 2.5/2582=4 HA ARG 70 - HB2 LEU 373 far 5 95 5 - 5.4-7.9 Violated in 0 structures by 0.00 A. Peak 1906 from c13no.peaks (8.00, 0.97, 42.84 ppm; 4.47 A): 1 out of 3 assignments used, quality = 0.99: H LEU 73 +?HB3 LEU 73 OK 99 99 100 100 2.4-3.4 753=100, 1928/1919=93, 3.0/2649=91, 4.0/1900=85...(13) Violated in 0 structures by 0.00 A. Peak 1907 from c13no.peaks (8.00, 1.26, 42.84 ppm; 4.33 A): 2 out of 6 assignments used, quality = 1.00: H LEU 73 + HB2 LEU 73 OK 99 99 100 100 3.5-3.9 4.0=100 H LEU 73 +?HB3 LEU 73 OK 89 89 100 100 2.4-3.4 752=100, 3.0/235=41, 1928/1920=41, 290/998=40...(11) H ARG 78 - HB2 LEU 73 far 0 63 0 - 6.6-8.2 H LEU 73 - HB2 LEU 373 far 0 99 0 - 7.2-9.8 Violated in 0 structures by 0.00 A. Peak 1908 from c13no.peaks (0.79, 0.79, 27.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 73 + HG LEU 73 OK 100 100 - 100 Peak 1909 from c13no.peaks (-0.64, 0.79, 27.31 ppm; 3.66 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 73 + HG LEU 73 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 73 - HG LEU 373 far 12 100 13 - 3.3-5.8 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 4 assignments used, quality = 1.00: HB2 LEU 73 + HG LEU 73 OK 100 100 100 100 2.4-3.0 3.0=100 ?HB3 LEU 73 + HG LEU 73 OK 90 92 100 99 2.4-3.0 752/1936=82, 1920/2.1=46, 243/2.1=43, 235/4.3=35...(8) HB2 LEU 73 - HG LEU 373 far 0 100 0 - 5.6-8.9 Violated in 0 structures by 0.00 A. Peak 1911 from c13no.peaks (1.26, 0.97, 42.84 ppm; 3.80 A): 1 out of 2 assignments used, quality = 1.00: HB2 LEU 73 +?HB3 LEU 73 OK 100 100 100 100 1.8-1.8 1900=100, 3.1/1919=88, 3.0/1896=78, 2.9/2649=77...(11) Violated in 0 structures by 0.00 A. Peak 1912 from c13no.peaks (1.78, 0.79, 27.31 ppm; 4.85 A increased from 4.08 A): 1 out of 10 assignments used, quality = 0.92: QE MET 83 + HG LEU 73 OK 92 100 93 100 2.9-5.1 1635/2.1=99, 2648/4.3=54, 8128/5.2=50, 1897/3.0=44...(16) QB LEU 84 - HG LEU 73 poor 16 81 20 - 3.8-8.0 HB3 ARG 74 - HG LEU 73 far 6 81 8 - 4.8-6.6 QB LEU 84 - HG LEU 373 far 0 81 0 - 5.3-8.7 HB3 ARG 74 - HG LEU 373 far 0 81 0 - 5.4-8.6 QE MET 83 - HG LEU 373 far 0 100 0 - 5.6-8.1 HG LEU 86 - HG LEU 73 far 0 60 0 - 5.8-7.8 HB2 LEU 86 - HG LEU 73 far 0 96 0 - 7.8-9.5 HG2 ARG 78 - HG LEU 73 far 0 99 0 - 8.0-11.3 HG LEU 86 - HG LEU 373 far 0 60 0 - 9.8-12.1 Violated in 2 structures by 0.01 A. Peak 1913 from c13no.peaks (2.29, 0.79, 27.31 ppm; 5.05 A): 0 out of 3 assignments used, quality = 0.00: HG3 GLU 76 + HG LEU 373 far 0 97 0 - 7.1-9.8 HG3 GLU 76 + HG LEU 73 far 0 97 0 - 8.2-11.9 HG2 PRO 40 + HG LEU 73 far 0 63 0 - 9.9-11.6 Violated in 20 structures by 2.63 A. Peak 1914 from c13no.peaks (3.23, 0.79, 27.31 ppm; 4.82 A): 2 out of 4 assignments used, quality = 1.00: HA LEU 73 + HG LEU 73 OK 100 100 100 100 3.4-3.8 4.3=100 HD2 ARG 70 + HG LEU 373 OK 75 100 75 100 1.7-5.8 1783/2.1=98, 1922/2.1=36, ~1782=31, 1899/3.0=27...(11) HD2 ARG 70 - HG LEU 73 poor 10 100 30 33 3.0-7.7 1922/2.1=13, 2606/5.4=12, 8185/2.1=7, ~2582=3 HA LEU 73 - HG LEU 373 far 0 100 0 - 7.2-9.2 Violated in 0 structures by 0.00 A. Peak 1915 from c13no.peaks (0.28, 0.79, 27.31 ppm; 3.05 A): 1 out of 4 assignments used, quality = 1.00: QD1 LEU 73 + HG LEU 73 OK 100 100 100 100 2.1-2.1 2.1=100 ?HB3 LEU 73 - HG LEU 73 poor 16 39 100 41 2.4-3.0 1777/2.1=15, 755/1936=8, 237/4.3=7, 242/3.0=6...(8) QD1 LEU 73 - HG LEU 373 far 15 100 15 - 2.3-4.4 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; 3.23 A increased from 2.59 A): 2 out of 10 assignments used, quality = 0.89: ?HB3 LEU 73 + QD1 LEU 73 OK 75 96 100 78 2.1-3.2 1932/2.1=27, 1901/3.1=19, 1003/5.0=19, 209/210=18...(11) QD1 LEU 87 + QD1 LEU 73 OK 56 93 63 97 2.3-3.8 3115=51, 1933/3.1=34, 2.1/3125=27, 3133/2.1=27...(19) QD1 LEU 84 - QD1 LEU 73 far 12 93 13 - 3.0-5.3 QD1 LEU 84 - QD1 LEU 373 far 0 93 0 - 3.6-5.1 QD1 LEU 87 - QD1 LEU 373 far 0 93 0 - 3.6-4.3 QD1 LEU 65 - QD1 LEU 73 far 0 100 0 - 6.7-9.3 QD1 LEU 65 - QD1 LEU 373 far 0 100 0 - 7.6-9.5 QD2 LEU 89 - QD1 LEU 73 far 0 90 0 - 9.0-11.0 QD2 LEU 89 - QD1 LEU 373 far 0 90 0 - 9.8-12.2 Violated in 0 structures by 0.00 A. Peak 1919 from c13no.peaks (0.97, 0.28, 26.98 ppm; 3.25 A increased from 3.06 A): 1 out of 7 assignments used, quality = 1.00: ?HB3 LEU 73 + QD1 LEU 73 OK 100 100 100 100 2.1-3.2 1895=79, 1896/2.1=71, 1894/2.1=68, 1900/3.1=66...(14) QD2 LEU 87 - QD1 LEU 373 poor 20 65 30 - 2.5-4.2 QD2 LEU 87 - QD1 LEU 73 poor 13 65 20 - 2.8-4.3 QD2 LEU 68 - QD1 LEU 73 far 0 100 0 - 7.9-10.3 QD2 LEU 68 - QD1 LEU 373 far 0 100 0 - 8.6-11.1 HG LEU 65 - QD1 LEU 73 far 0 100 0 - 9.6-12.0 Violated in 0 structures by 0.00 A. Peak 1920 from c13no.peaks (1.26, 0.28, 26.98 ppm; 3.61 A): 2 out of 5 assignments used, quality = 1.00: HB2 LEU 73 + QD1 LEU 73 OK 100 100 100 100 2.0-3.2 3.1=100 ?HB3 LEU 73 + QD1 LEU 73 OK 89 92 100 97 2.1-3.2 752/1928=72, 242=39, 1910/2.1=36, 243/2.1=36...(8) HB2 LEU 73 - QD1 LEU 373 far 0 100 0 - 4.1-6.3 HG3 GLN 91 - QD1 LEU 73 far 0 83 0 - 9.0-12.3 Violated in 0 structures by 0.00 A. Peak 1921 from c13no.peaks (1.78, 0.28, 26.98 ppm; 3.30 A): 1 out of 14 assignments used, quality = 0.32: QE MET 83 + QD1 LEU 73 OK 32 99 33 100 1.7-4.4 1635=99, 1912/2.1=31, 2648/4.1=24, 4.2/2963=17...(20) HG LEU 87 - QD1 LEU 73 far 3 65 5 - 2.9-4.9 HB3 ARG 74 - QD1 LEU 73 far 0 90 0 - 3.7-4.5 QE MET 83 - QD1 LEU 373 far 0 99 0 - 3.8-5.7 HB3 ARG 74 - QD1 LEU 373 far 0 90 0 - 3.8-5.6 QB LEU 84 - QD1 LEU 373 far 0 68 0 - 4.0-6.0 QB LEU 84 - QD1 LEU 73 far 0 68 0 - 4.2-6.5 HG LEU 87 - QD1 LEU 373 far 0 65 0 - 4.4-5.8 HG LEU 86 - QD1 LEU 73 far 0 73 0 - 5.8-7.1 HG2 ARG 78 - QD1 LEU 73 far 0 95 0 - 6.7-9.4 HB2 LEU 86 - QD1 LEU 73 far 0 89 0 - 7.1-8.6 HG LEU 86 - QD1 LEU 373 far 0 73 0 - 7.7-9.3 HG2 ARG 78 - QD1 LEU 373 far 0 95 0 - 8.7-10.5 HB2 LEU 86 - QD1 LEU 373 far 0 89 0 - 9.3-10.7 Violated in 15 structures by 0.59 A. Peak 1922 from c13no.peaks (3.22, 0.28, 26.98 ppm; 3.92 A): 3 out of 6 assignments used, quality = 1.00: HA LEU 73 + QD1 LEU 73 OK 97 97 100 100 3.3-3.7 4.1=90, 2.9/1919=71, 3.0/1928=64, 2648/1635=43...(33) HD2 ARG 70 + QD1 LEU 373 OK 86 100 90 95 1.8-4.4 1783/2.1=80, ~1782=20, 1914/2.1=20, 1899/3.1=18...(15) HD2 ARG 70 + QD1 LEU 73 OK 30 100 53 58 2.0-4.9 1783/1777=19, 2570/8312=16, 2570/8270=16, 2606/5.0=8...(9) QD ARG 74 - QD1 LEU 73 poor 18 60 30 - 3.7-5.1 QD ARG 74 - QD1 LEU 373 far 0 60 0 - 5.1-6.5 HA LEU 73 - QD1 LEU 373 far 0 97 0 - 5.3-7.1 Violated in 0 structures by 0.00 A. Peak 1923 from c13no.peaks (3.74, 0.28, 26.98 ppm; 5.09 A increased from 4.52 A): 2 out of 4 assignments used, quality = 0.76: HA LEU 84 + QD1 LEU 73 OK 68 78 88 100 4.0-5.5 2940=50, 3.0/1081=49, ~1082=45, 3123/3115=42...(17) HA LEU 84 + QD1 LEU 373 OK 24 78 33 96 4.7-6.3 4.0/8312=60, 3123/8270=57, 3124/8223=51, 2941/2.1=20...(8) HA VAL 88 - QD1 LEU 73 far 0 71 0 - 8.3-9.6 HA VAL 88 - QD1 LEU 373 far 0 71 0 - 9.2-10.5 Violated in 0 structures by 0.00 A. Peak 1924 from c13no.peaks (3.66, 0.28, 26.98 ppm; 4.58 A): 0 out of 2 assignments used, quality = 0.00: HA MET 83 + QD1 LEU 73 far 0 100 0 - 4.9-6.8 HA MET 83 + QD1 LEU 373 far 0 100 0 - 7.2-8.5 Violated in 20 structures by 1.07 A. Peak 1925 from c13no.peaks (7.12, 0.28, 26.98 ppm; 4.00 A): 2 out of 4 assignments used, quality = 0.97: HZ3 TRP 72 + QD1 LEU 73 OK 85 85 100 100 1.7-3.7 218/2.1=51, 2.5/210=45, 217=44, ~207=40...(23) HE3 TRP 72 + QD1 LEU 73 OK 82 100 83 100 1.5-4.4 211/2.1=65, 210=62, 208/3.1=56, 2.5/217=39...(16) HZ3 TRP 72 - QD1 LEU 373 far 8 85 10 - 3.9-5.5 HE3 TRP 72 - QD1 LEU 373 far 0 100 0 - 4.7-6.5 Violated in 0 structures by 0.00 A. Peak 1926 from c13no.peaks (7.37, 0.28, 26.98 ppm; 4.40 A): 2 out of 10 assignments used, quality = 0.81: H TRP 72 + QD1 LEU 73 OK 75 76 100 99 1.9-4.4 234/3.1=58, 1935/2.1=55, 4.7/1928=52, 1341/2.1=47...(13) HH2 TRP 72 + QD1 LEU 73 OK 24 60 40 100 3.6-5.2 207/2.1=48, 2.4/217=47, 204/3.1=47, ~218=43...(18) H TRP 72 - QD1 LEU 373 far 0 76 0 - 4.5-6.5 HZ2 TRP 72 - QD1 LEU 73 far 0 100 0 - 5.2-6.7 HH2 TRP 72 - QD1 LEU 373 far 0 60 0 - 5.6-7.1 QE PHE 47 - QD1 LEU 73 far 0 100 0 - 7.0-8.7 H GLU 67 - QD1 LEU 73 far 0 85 0 - 7.3-9.1 HZ2 TRP 72 - QD1 LEU 373 far 0 100 0 - 7.4-8.7 H GLU 67 - QD1 LEU 373 far 0 85 0 - 7.8-9.3 QE PHE 47 - QD1 LEU 373 far 0 100 0 - 8.6-9.6 Violated in 0 structures by 0.00 A. Peak 1927 from c13no.peaks (7.57, 0.28, 26.98 ppm; 4.99 A): 0 out of 2 assignments used, quality = 0.00: H LEU 87 + QD1 LEU 73 far 0 100 0 - 5.5-6.3 H LEU 87 + QD1 LEU 373 far 0 100 0 - 6.8-7.9 Violated in 20 structures by 0.79 A. Peak 1928 from c13no.peaks (8.00, 0.28, 26.98 ppm; 3.64 A): 1 out of 2 assignments used, quality = 0.99: H LEU 73 + QD1 LEU 73 OK 99 100 100 100 1.4-3.4 755=71, 1936/2.1=55, 752/3.1=55, 1789/2.1=50...(18) H LEU 73 - QD1 LEU 373 far 0 100 0 - 4.1-5.9 Violated in 0 structures by 0.00 A. Peak 1929 from c13no.peaks (8.35, 0.28, 26.98 ppm; 5.02 A): 2 out of 2 assignments used, quality = 1.00: H ARG 74 + QD1 LEU 73 OK 100 100 100 100 1.1-2.6 5.0=100 H ARG 74 + QD1 LEU 373 OK 91 100 98 94 2.8-4.6 1004/8196=47, 1002=40, 313/7.8=27, 5.0/1930=26...(10) Violated in 0 structures by 0.00 A. Peak 1930 from c13no.peaks (-0.65, 0.28, 26.98 ppm; 2.98 A): 2 out of 2 assignments used, quality = 0.99: QD2 LEU 73 + QD1 LEU 73 OK 99 99 100 100 1.9-2.1 2.1=100 QD2 LEU 73 + QD1 LEU 373 OK 51 99 65 79 1.8-3.9 1777=28, 3067/8312=22, 8186/3115=20, 3133/8270=19...(12) 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 6 assignments used, quality = 0.99: HG LEU 73 + QD2 LEU 73 OK 96 96 100 100 2.1-2.1 2.1=100 ?HB3 LEU 73 + QD2 LEU 73 OK 71 97 100 73 1.9-2.6 754/1789=29, 8277/2.1=22, 236/4.1=22, 241/3.1=19...(7) HG LEU 73 - QD2 LEU 373 far 2 96 3 - 3.3-5.8 QD1 LEU 89 - QD2 LEU 73 far 0 92 0 - 6.6-8.4 QD1 LEU 89 - QD2 LEU 373 far 0 92 0 - 8.8-11.3 Violated in 0 structures by 0.00 A. Peak 1932 from c13no.peaks (0.74, -0.65, 21.81 ppm; 3.19 A): 4 out of 10 assignments used, quality = 1.00: QD1 LEU 87 + QD2 LEU 73 OK 98 100 100 98 1.4-2.2 3115/2.1=42, 1933/3.1=36, 3133=34, 2.1/3134=29...(21) ?HB3 LEU 73 + QD2 LEU 73 OK 79 94 100 84 1.9-2.6 1918/2.1=46, 205/207=20, 209/211=20, 216/218=14...(10) QD1 LEU 84 + QD2 LEU 73 OK 37 100 43 88 1.6-4.5 3067=46, 2.3/1782=23, 3025/1082=20, 3004/2970=18...(12) QD1 LEU 87 + QD2 LEU 373 OK 27 100 28 98 2.9-4.4 8270/2.1=67, 8271=43, 2.1/8222=38, ~8229=33...(12) QD1 LEU 84 - QD2 LEU 373 far 0 100 0 - 3.9-5.8 QD1 LEU 65 - QD2 LEU 73 far 0 95 0 - 5.5-7.4 QD1 LEU 65 - QD2 LEU 373 far 0 95 0 - 6.5-8.3 QD2 LEU 89 - QD2 LEU 73 far 0 99 0 - 7.2-9.6 QD2 LEU 89 - QD2 LEU 373 far 0 99 0 - 9.1-11.5 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 6 assignments used, quality = 0.92: QD1 LEU 87 +?HB3 LEU 73 OK 92 100 95 97 1.8-4.0 3115/1919=68, 3133/1894=41, 3094/208=32, 205/204=31...(13) QD1 LEU 84 -?HB3 LEU 73 far 5 100 5 - 2.9-6.6 Violated in 1 structures by 0.00 A. Peak 1934 from c13no.peaks (7.12, 0.79, 27.31 ppm; 4.80 A): 2 out of 4 assignments used, quality = 0.97: HE3 TRP 72 + HG LEU 73 OK 91 96 95 100 1.9-4.9 211/2.1=82, 208/3.0=74, 210/2.1=60, ~218=50...(14) HZ3 TRP 72 + HG LEU 73 OK 68 68 100 100 1.8-4.1 ~207=57, ~211=55, 218/2.1=54, ~204=52...(21) HZ3 TRP 72 - HG LEU 373 far 0 68 0 - 5.9-7.6 HE3 TRP 72 - HG LEU 373 far 0 96 0 - 6.3-8.8 Violated in 0 structures by 0.00 A. Peak 1935 from c13no.peaks (7.37, 0.79, 27.31 ppm; 5.20 A increased from 4.90 A): 1 out of 6 assignments used, quality = 0.77: H TRP 72 + HG LEU 73 OK 77 81 95 100 2.3-5.3 234/3.0=79, 1926/2.1=69, 1341/2.1=66, 4.7/1936=64...(11) HZ2 TRP 72 - HG LEU 73 far 0 100 0 - 5.3-7.2 H TRP 72 - HG LEU 373 far 0 81 0 - 5.8-8.8 QE PHE 47 - HG LEU 73 far 0 100 0 - 7.6-10.0 H GLU 67 - HG LEU 73 far 0 81 0 - 8.5-11.4 H GLU 67 - HG LEU 373 far 0 81 0 - 8.5-11.0 Violated in 3 structures by 0.00 A. Peak 1936 from c13no.peaks (8.00, 0.79, 27.31 ppm; 4.15 A): 1 out of 4 assignments used, quality = 0.99: H LEU 73 + HG LEU 73 OK 99 99 100 100 1.7-4.0 1928/2.1=82, 752/3.0=70, 1789/2.1=65, 5.2=52...(19) H LEU 73 - HG LEU 373 far 0 99 0 - 5.5-8.2 H ARG 78 - HG LEU 73 far 0 65 0 - 6.1-9.0 H ARG 78 - HG LEU 373 far 0 65 0 - 8.1-10.6 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 7 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 - 4.2-7.8 QD1 LEU 84 - QG ARG 374 far 0 54 0 - 4.4-6.5 QD1 LEU 87 - QG ARG 74 far 0 54 0 - 5.6-6.8 QD1 LEU 87 - QG ARG 374 far 0 54 0 - 6.7-7.9 Violated in 0 structures by 0.00 A. Peak 1938 from c13no.peaks (0.82, 1.61, 27.30 ppm; 3.70 A): 1 out of 5 assignments used, quality = 1.00: QD1 LEU 45 + HG LEU 45 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 73 - QG ARG 74 poor 7 28 25 - 3.5-5.0 HG LEU 73 - QG ARG 374 far 0 28 0 - 4.9-7.8 Violated in 0 structures by 0.00 A. Peak 1939 from c13no.peaks (1.39, 0.82, 25.73 ppm; 3.05 A): 1 out of 6 assignments used, quality = 0.95: HB3 LEU 45 + QD1 LEU 45 OK 95 100 95 100 2.0-3.2 3.1=93, 1942/2.1=70, 1.8/1941=52, 1870/1950=25...(12) QB ALA 115 - QD1 LEU 89 far 0 51 0 - 6.0-7.2 HB3 LEU 93 - QD1 LEU 89 far 0 42 0 - 6.2-9.5 HG LEU 62 - QD1 LEU 89 far 0 61 0 - 7.3-10.6 HG LEU 62 - QD1 LEU 389 far 0 61 0 - 9.2-12.6 Violated in 1 structures by 0.01 A. Peak 1940 from c13no.peaks (1.61, 0.82, 25.73 ppm; 3.09 A): 1 out of 11 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 66 - QD1 LEU 389 far 0 39 0 - 4.1-6.6 QB ALA 43 - QD1 LEU 45 far 0 100 0 - 4.6-6.3 QG ARG 48 - QD1 LEU 89 far 0 60 0 - 5.8-9.0 QG ARG 48 - QD1 LEU 45 far 0 100 0 - 5.8-8.7 QB ALA 95 - QD1 LEU 89 far 0 61 0 - 7.8-9.4 QG ARG 66 - QD1 LEU 89 far 0 39 0 - 8.7-11.6 QB ALA 43 - QD1 LEU 89 far 0 60 0 - 9.3-12.2 QB ALA 95 - QD1 LEU 389 far 0 61 0 - 9.8-11.5 HG2 LYS 80 - QD1 LEU 89 far 0 58 0 - 9.9-13.1 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 14 assignments used, quality = 1.00: HB2 LEU 45 + QD1 LEU 45 OK 99 100 100 99 1.9-2.7 3.1=82, 1.8/1939=63, ~1942=35, 1583/1948=31...(11) HG LEU 89 + QD1 LEU 89 OK 38 38 100 100 2.1-2.1 2.1=100 HB2 LEU 86 - QD1 LEU 89 far 0 57 0 - 3.1-6.5 QB ARG 48 - QD1 LEU 45 far 0 65 0 - 5.0-7.1 QB LEU 84 - QD1 LEU 89 far 0 61 0 - 5.0-7.4 HG3 PRO 109 - QD1 LEU 89 far 0 59 0 - 5.5-9.1 QB ARG 48 - QD1 LEU 89 far 0 33 0 - 7.3-10.1 HG2 ARG 70 - QD1 LEU 389 far 0 56 0 - 7.7-11.3 HB2 ARG 108 - QD1 LEU 89 far 0 58 0 - 8.2-12.0 HB2 LEU 62 - QD1 LEU 89 far 0 61 0 - 8.6-10.5 QE MET 83 - QD1 LEU 89 far 0 47 0 - 8.7-10.9 HB2 LEU 62 - QD1 LEU 389 far 0 61 0 - 8.7-13.0 HB2 LEU 86 - QD1 LEU 45 far 0 98 0 - 9.3-14.1 QD LYS 80 - QD1 LEU 89 far 0 52 0 - 10.0-12.2 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 5 assignments used, quality = 0.90: HB3 LEU 45 + QD2 LEU 45 OK 90 99 95 96 2.3-2.7 3.1=65, 1939/2.1=48, 2.9/764=40, ~1941=20...(10) QB ALA 115 - QD2 LEU 89 far 0 96 0 - 4.2-5.7 HB3 LEU 93 - QD2 LEU 89 far 0 59 0 - 4.6-8.5 HG LEU 62 - QD2 LEU 89 far 0 98 0 - 5.1-9.2 HG LEU 62 - QD2 LEU 389 far 0 98 0 - 6.9-11.4 Violated in 2 structures by 0.04 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 18 81 23 - 2.7-5.9 QG ARG 48 - QD2 LEU 45 far 0 99 0 - 4.4-6.8 QB ALA 43 - QD2 LEU 45 far 0 89 0 - 4.8-6.9 QG ARG 48 - QD2 LEU 89 far 0 96 0 - 5.9-9.0 QB ALA 95 - QD2 LEU 89 far 0 90 0 - 6.3-7.6 QB ALA 95 - QD2 LEU 389 far 0 90 0 - 7.8-10.3 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 13 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 - 2.4-3.2 HG3 PRO 109 - QD2 LEU 89 far 0 97 0 - 3.6-8.4 QB ARG 48 - QD2 LEU 45 far 0 65 0 - 4.1-5.5 QB LEU 84 - QD2 LEU 89 far 0 98 0 - 5.2-8.8 HB2 LEU 86 - QD2 LEU 89 far 0 95 0 - 5.2-8.4 HB2 LEU 62 - QD2 LEU 389 far 0 98 0 - 6.5-11.4 QB ARG 48 - QD2 LEU 89 far 0 62 0 - 6.7-10.6 HB2 LEU 62 - QD2 LEU 89 far 0 98 0 - 6.9-9.2 HB2 ARG 108 - QD2 LEU 89 far 0 96 0 - 7.4-12.0 HG2 ARG 70 - QD2 LEU 389 far 0 94 0 - 8.1-11.7 HB2 LEU 86 - QD2 LEU 45 far 0 98 0 - 9.3-13.3 QE MET 83 - QD2 LEU 89 far 0 83 0 - 10.0-11.6 Violated in 0 structures by 0.00 A. Peak 1946 from c13no.peaks (0.74, 1.39, 42.19 ppm; 3.44 A): 1 out of 1 assignment used, quality = 0.89: QD2 LEU 45 + HB3 LEU 45 OK 89 89 100 100 2.3-2.7 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 2.0-3.2 3.1=100 Violated in 0 structures by 0.00 A. Peak 1948 from c13no.peaks (4.04, 0.82, 25.73 ppm; 3.33 A): 1 out of 6 assignments used, quality = 0.78: HA ALA 42 + QD1 LEU 45 OK 78 83 100 94 1.8-3.3 1581=78, 1583/3.1=44, 680/1950=30, 2.9/1951=15...(6) HA GLU 90 - QD1 LEU 89 poor 20 61 33 - 2.3-5.5 HA ALA 43 - QD1 LEU 45 far 0 99 0 - 4.3-6.2 HA2 GLY 39 - QD1 LEU 45 far 0 76 0 - 6.7-9.4 HA LEU 68 - QD1 LEU 45 far 0 63 0 - 8.3-10.4 HA LEU 68 - QD1 LEU 389 far 0 31 0 - 8.9-12.3 Violated in 0 structures by 0.00 A. Peak 1949 from c13no.peaks (8.11, 1.61, 27.30 ppm; 4.18 A increased from 3.71 A): 1 out of 1 assignment used, quality = 1.00: H LEU 45 + HG LEU 45 OK 100 100 100 100 2.3-4.0 686=95, 685/3.0=76, 688/2.1=70, 687/3.0=69...(13) Violated in 0 structures by 0.00 A. Peak 1950 from c13no.peaks (8.12, 0.82, 25.73 ppm; 4.27 A increased from 4.02 A): 1 out of 4 assignments used, quality = 1.00: H LEU 45 + QD1 LEU 45 OK 100 100 100 100 1.9-4.2 688=95, 686/2.1=77, 685/3.1=76, 687/3.1=69...(15) H LEU 93 - QD1 LEU 89 far 0 45 0 - 5.4-7.6 H GLN 64 - QD1 LEU 389 far 0 52 0 - 6.2-9.1 H LEU 62 - QD1 LEU 389 far 0 60 0 - 8.9-11.8 Violated in 0 structures by 0.00 A. Peak 1951 from c13no.peaks (7.88, 0.82, 25.73 ppm; 5.49 A increased from 4.63 A): 2 out of 5 assignments used, quality = 0.95: H ALA 42 + QD1 LEU 45 OK 93 98 95 100 3.6-5.7 2.9/1948=98, ~1583=55, 579/6.8=41, ~36=15 H ALA 43 + QD1 LEU 45 OK 34 68 50 99 3.7-5.7 3.6/1948=93, ~1875=48, 123/6.8=38, 8.0/1950=31...(6) H GLU 85 - QD1 LEU 89 poor 7 54 43 29 4.2-6.4 1088/3.1=15, 1091/8.0=9, ~325=7 HE21 GLN 71 - QD1 LEU 389 far 0 42 0 - 9.2-12.3 HE21 GLN 71 - QD1 LEU 45 far 0 81 0 - 9.5-11.6 Violated in 0 structures by 0.00 A. Peak 1952 from c13no.peaks (7.55, 0.82, 25.73 ppm; 4.45 A): 1 out of 2 assignments used, quality = 1.00: H ARG 46 + QD1 LEU 45 OK 100 100 100 100 3.6-4.5 669=88, 665/3.1=79, 671/2.1=76, 667/3.1=70...(17) H LEU 87 - QD1 LEU 89 far 0 41 0 - 5.0-6.6 Violated in 1 structures by 0.00 A. Peak 1953 from c13no.peaks (8.12, 0.73, 23.40 ppm; 4.32 A increased from 3.84 A): 1 out of 5 assignments used, quality = 1.00: H LEU 45 + QD2 LEU 45 OK 100 100 100 100 1.9-4.3 4.4=98, 3.0/764=87, 686/2.1=79, 685/3.1=77...(13) H GLN 64 - QD2 LEU 389 far 16 90 18 - 3.9-8.6 H LEU 93 - QD2 LEU 89 poor 7 81 25 33 3.4-6.1 4.7/3185=23, 1863/8.6=12 H LEU 62 - QD2 LEU 389 far 0 98 0 - 6.5-10.9 H LEU 62 - QD2 LEU 89 far 0 98 0 - 8.4-10.4 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 4.8-5.4 748=98, 1958/764=86, 745/6.4=44, 132/7.8=33...(6) H ARG 48 - QD2 LEU 89 far 0 98 0 - 8.9-12.3 Violated in 0 structures by 0.00 A. Peak 1955 from c13no.peaks (7.54, 0.73, 23.40 ppm; 4.56 A): 1 out of 2 assignments used, quality = 1.00: H ARG 46 + QD2 LEU 45 OK 100 100 100 100 3.3-4.4 3.6/764=82, 665/3.1=81, 1952/2.1=76, 667/1942=76...(18) H LEU 87 - QD2 LEU 89 far 0 62 0 - 5.7-7.2 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 3.6-3.6 3.6=100 H LEU 87 - HA LEU 62 far 0 78 0 - 8.5-10.7 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 6 assignments used, quality = 1.00: H LEU 45 + HA LEU 45 OK 100 100 100 100 2.7-2.8 3.0=100 H LEU 62 + HA LEU 62 OK 82 82 100 100 2.9-2.9 3.0=100 H GLN 64 - HA LEU 62 far 0 72 0 - 4.4-5.6 H LEU 93 - HA LEU 62 far 0 64 0 - 5.4-6.9 H LEU 62 - HA LEU 362 far 0 82 0 - 5.9-8.5 H GLN 64 - HA LEU 362 far 0 72 0 - 7.8-10.1 Violated in 0 structures by 0.00 A. Peak 1958 from c13no.peaks (8.37, 3.76, 58.37 ppm; 4.47 A): 1 out of 2 assignments used, quality = 0.84: H ARG 48 + HA LEU 45 OK 84 100 100 84 3.8-4.4 1954/764=47, 132/673=44, 745/5.3=36, 4.3/103=15 H ARG 48 - HA LEU 62 far 0 82 0 - 8.4-9.5 Violated in 1 structures by 0.00 A. Peak 1959 from c13no.peaks (7.55, 3.98, 60.00 ppm; 3.79 A): 1 out of 1 assignment used, quality = 1.00: H ARG 46 + HA ARG 46 OK 100 100 100 100 2.9-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 1960 from c13no.peaks (7.55, 1.92, 30.92 ppm; 3.55 A): 1 out of 1 assignment used, quality = 1.00: H ARG 46 + QB ARG 46 OK 100 100 100 100 2.3-2.6 3.4=100 Violated in 0 structures by 0.00 A. Peak 1961 from c13no.peaks (7.55, 1.65, 28.60 ppm; 4.11 A): 1 out of 1 assignment used, quality = 0.97: H ARG 46 + QG ARG 46 OK 97 97 100 100 1.8-3.3 664/2.1=93, 4.2=91, 661/2.1=75, 397/4.3=52...(15) Violated in 0 structures by 0.00 A. Peak 1962 from c13no.peaks (7.56, 3.25, 43.81 ppm; 4.56 A): 1 out of 1 assignment used, quality = 0.90: H ARG 46 + QD ARG 46 OK 90 90 100 100 1.9-2.3 661=90, 664/2.2=89, 1961/2.1=83, 2.9/1170=78...(13) 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 4 assignments used, quality = 0.90: H ARG 103 + QD ARG 103 OK 90 90 100 100 2.9-4.5 235/2.5=90, 3562/2.5=81, 3.0/3552=73, 3568/3.3=67...(18) H ILE 100 - QD ARG 103 far 0 95 0 - 6.1-8.1 QE PHE 47 - QD ARG 46 far 0 100 0 - 8.2-8.9 H GLU 67 - QD ARG 46 far 0 87 0 - 9.9-11.5 Violated in 3 structures by 0.00 A. Peak 1964 from c13no.peaks (3.24, 1.65, 28.60 ppm; 3.37 A): 1 out of 3 assignments used, quality = 0.97: QD ARG 46 + QG ARG 46 OK 97 97 100 100 2.0-2.1 2.1=100 HB2 PHE 47 - QG ARG 46 far 0 60 0 - 3.8-7.0 HB2 PHE 50 - QG ARG 46 far 0 92 0 - 8.1-9.8 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 2.0-2.0 2.1=100 HB2 LEU 65 - QG ARG 46 far 0 97 0 - 7.2-9.9 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 1.9-2.4 2.2=100 HB3 ARG 103 + QD ARG 103 OK 67 80 95 88 1.9-2.3 3.3=56, 3.0/3552=28, ~448=25, 4.0/1963=17...(10) HG LEU 122 - QD ARG 103 far 7 97 8 - 1.9-6.1 HG LEU 118 - QD ARG 103 far 0 97 0 - 4.6-9.9 HB3 GLU 125 - QD ARG 103 far 0 97 0 - 5.7-12.0 HB3 GLN 101 - QD ARG 103 far 0 87 0 - 7.2-8.8 HB2 LEU 65 - QD ARG 46 far 0 97 0 - 8.9-10.1 Violated in 0 structures by 0.00 A. Peak 1968 from c13no.peaks (1.65, 3.25, 43.81 ppm; 2.89 A): 1 out of 1 assignment used, quality = 1.00: QG ARG 46 + QD ARG 46 OK 100 100 100 100 2.0-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 1969 from c13no.peaks (7.25, 3.04, 39.68 ppm; 4.29 A): 1 out of 3 assignments used, quality = 1.00: QD PHE 47 + HB3 PHE 47 OK 100 100 100 100 2.3-2.5 2.4=100 QD PHE 47 - HB3 PHE 92 far 0 66 0 - 7.8-8.9 HE21 GLN 105 - HB3 PHE 92 far 0 61 0 - 9.0-12.1 Violated in 0 structures by 0.00 A. Peak 1970 from c13no.peaks (7.66, 3.04, 39.68 ppm; 4.53 A): 1 out of 3 assignments used, quality = 0.99: H PHE 47 + HB3 PHE 47 OK 99 99 100 100 2.1-2.2 4.1=100 HE21 GLN 64 - HB3 PHE 392 far 0 65 0 - 6.0-10.9 HE21 GLN 64 - HB3 PHE 47 far 0 99 0 - 9.5-13.1 Violated in 0 structures by 0.00 A. Peak 1971 from c13no.peaks (7.66, 3.27, 39.68 ppm; 4.91 A): 1 out of 2 assignments used, quality = 0.99: H PHE 47 + HB2 PHE 47 OK 99 99 100 100 2.9-3.2 4.1=100 HE21 GLN 64 - HB2 PHE 47 far 0 99 0 - 8.4-11.8 Violated in 0 structures by 0.00 A. Peak 1972 from c13no.peaks (7.25, 3.27, 39.68 ppm; 4.61 A): 1 out of 1 assignment used, quality = 1.00: QD PHE 47 + HB2 PHE 47 OK 100 100 100 100 2.3-2.4 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 2.8-3.4 3.7=100 Violated in 0 structures by 0.00 A. Peak 1974 from c13no.peaks (1.56, 4.43, 60.22 ppm; 4.29 A): 0 out of 2 assignments used, quality = 0.00: QG ARG 66 + HA PHE 47 far 0 60 0 - 6.7-8.8 QB ALA 63 + HA PHE 47 far 0 95 0 - 7.7-8.9 Violated in 20 structures by 2.99 A. Peak 1975 from c13no.peaks (1.05, 4.43, 60.22 ppm; 3.96 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 68 + HA PHE 47 OK 100 100 100 100 1.8-3.1 2486=99, 2.1/2487=63, 2484/3.0=59, 2511/3.7=51...(9) 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 - 7.6-8.9 Violated in 20 structures by 3.79 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 2.0-2.4 2.2=100 HB2 LEU 86 - QD ARG 48 far 0 78 0 - 5.9-9.9 HG LEU 86 - QD ARG 48 far 0 85 0 - 6.1-11.6 HB3 GLU 41 - QD ARG 48 far 0 98 0 - 7.0-10.9 HG LEU 87 - QD ARG 48 far 0 78 0 - 9.6-12.5 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 5 assignments used, quality = 0.95: QG ARG 48 + QD ARG 48 OK 95 95 100 100 2.0-2.1 2.1=100 QB ALA 43 - QD ARG 48 far 0 78 0 - 6.3-8.7 HG LEU 45 - QD ARG 48 far 0 90 0 - 6.5-8.9 QG ARG 46 - QD ARG 48 far 0 90 0 - 7.2-8.9 QB ALA 95 - QD ARG 48 far 0 85 0 - 7.2-9.3 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 2.0-2.4 2.2=100 Violated in 0 structures by 0.00 A. Peak 1981 from c13no.peaks (7.23, 2.84, 42.84 ppm; 5.15 A increased from 4.58 A): 1 out of 2 assignments used, quality = 0.94: QD PHE 47 + QD ARG 48 OK 94 97 98 100 2.5-5.0 2.2/1982=83, 1987/2.1=71, 4.3/744=59, ~1345=56...(10) HE21 GLN 105 - QD ARG 48 far 0 73 0 - 8.1-11.3 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 3 assignments used, quality = 0.87: QE PHE 47 + QD ARG 48 OK 87 87 100 100 2.6-4.6 1345/2.5=73, 2.2/1981=67, 1988/2.1=60, ~1987=47...(8) HZ2 TRP 72 - QD ARG 48 far 0 78 0 - 6.5-9.2 HH2 TRP 72 - QD ARG 48 far 0 97 0 - 8.2-11.0 Violated in 0 structures by 0.00 A. Peak 1983 from c13no.peaks (8.38, 2.84, 42.84 ppm; 5.15 A): 1 out of 1 assignment used, quality = 0.99: H ARG 48 + QD ARG 48 OK 99 99 100 100 3.3-4.8 5.2=100 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 2 assignments used, quality = 1.00: QD PHE 47 + QG ARG 48 OK 100 100 100 100 1.8-4.3 1981/2.1=75, 2.2/1988=72, 4.3/747=70, ~1982=62...(10) HE21 GLN 105 - QG ARG 48 far 0 93 0 - 8.1-11.7 Violated in 0 structures by 0.00 A. Peak 1988 from c13no.peaks (7.39, 1.62, 26.01 ppm; 5.50 A): 1 out of 4 assignments used, quality = 0.87: QE PHE 47 + QG ARG 48 OK 87 87 100 100 1.8-4.3 1982/2.1=91, 1345/2.9=83, 2.2/1987=82, ~1981=62...(9) HZ2 TRP 72 - QG ARG 48 far 0 78 0 - 6.0-8.8 HH2 TRP 72 - QG ARG 48 far 0 97 0 - 7.4-10.3 H GLU 67 - QG ARG 48 far 0 100 0 - 8.8-11.1 Violated in 0 structures by 0.00 A. Peak 1989 from c13no.peaks (8.37, 1.62, 26.01 ppm; 4.37 A): 1 out of 1 assignment used, quality = 0.99: H ARG 48 + QG ARG 48 OK 99 100 100 99 2.2-4.0 4.4=99 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 2.1-2.8 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 2.1-2.5 3.3=100 Violated in 0 structures by 0.00 A. Peak 1992 from c13no.peaks (8.47, 1.78, 29.90 ppm; 4.37 A): 0 out of 0 assignments used, quality = 0.00: Peak 1993 from c13no.peaks (8.02, 1.78, 29.90 ppm; 4.56 A): 1 out of 1 assignment used, quality = 1.00: H CYS 49 + QB ARG 48 OK 100 100 100 100 3.1-3.7 4.0=100 Violated in 0 structures by 0.00 A. Peak 1994 from c13no.peaks (7.37, 1.78, 29.90 ppm; 5.37 A): 1 out of 3 assignments used, quality = 0.99: QE PHE 47 + QB ARG 48 OK 99 100 100 100 2.3-4.4 1982/2.2=61, ~1981=58, ~1987=58, 1988/2.1=53...(7) HZ2 TRP 72 - QB ARG 48 far 0 100 0 - 6.8-8.7 H GLU 67 - QB ARG 48 far 0 83 0 - 9.6-11.1 Violated in 0 structures by 0.00 A. Peak 1995 from c13no.peaks (6.43, 3.83, 55.78 ppm; 5.47 A): 1 out of 1 assignment used, quality = 0.85: HE22 GLN 91 + HA ARG 48 OK 85 97 95 91 2.6-5.5 1.7/1996=91 Violated in 6 structures by 0.04 A. Peak 1996 from c13no.peaks (6.69, 3.83, 55.78 ppm; 4.98 A): 1 out of 3 assignments used, quality = 0.76: HE21 GLN 91 + HA ARG 48 OK 76 87 93 95 2.6-5.1 414=84, 1.7/1995=69 HE22 GLN 101 - HA ARG 48 far 0 76 0 - 8.5-10.4 HE22 GLN 105 - HA ARG 48 far 0 100 0 - 9.1-11.9 Violated in 2 structures by 0.03 A. Peak 1997 from c13no.peaks (6.90, 3.83, 55.78 ppm; 5.31 A): 1 out of 2 assignments used, quality = 0.99: H PHE 50 + HA ARG 48 OK 99 99 100 100 3.1-3.9 141/3.6=90, 770=90, 777/3.4=66, 773/6.0=47...(9) QD PHE 92 - HA ARG 48 far 0 89 0 - 7.7-8.8 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 = 0.96: QD PHE 47 + HA ARG 48 OK 96 97 100 100 3.2-4.0 6.0=74, 1987/3.4=64, 101/5.3=64, 1981/1173=61...(7) 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 2.9-3.3 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 3.0=100 Violated in 0 structures by 0.00 A. Peak 2001 from c13no.peaks (8.51, 3.83, 55.78 ppm; 4.97 A): 0 out of 2 assignments used, quality = 0.00: H LEU 68 + HA ARG 48 far 0 100 0 - 7.7-8.9 H LEU 89 + HA ARG 48 far 0 100 0 - 8.3-9.5 Violated in 20 structures by 2.80 A. Peak 2002 from c13no.peaks (4.00, 3.08, 27.44 ppm; 5.10 A): 1 out of 3 assignments used, quality = 0.89: HA ARG 46 + HB2 CYS 49 OK 89 90 100 98 2.0-2.6 2003/1.8=85, 757/760=75, 771/773=49, 6.3/3185=4 HA GLN 91 - HB2 CYS 49 far 0 65 0 - 7.4-9.5 HA PHE 92 - HB2 CYS 49 far 0 100 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 2003 from c13no.peaks (4.00, 2.88, 27.44 ppm; 4.88 A): 1 out of 3 assignments used, quality = 0.88: HA ARG 46 + HB3 CYS 49 OK 88 92 100 96 2.7-4.0 2002/1.8=75, 757/761=73, 771/4.4=44 HA GLN 91 - HB3 CYS 49 far 0 68 0 - 7.6-10.0 HA PHE 92 - HB3 CYS 49 far 0 100 0 - 9.1-10.7 Violated in 0 structures by 0.00 A. Peak 2004 from c13no.peaks (6.88, 2.88, 27.44 ppm; 5.50 A): 1 out of 2 assignments used, quality = 0.97: H PHE 50 + HB3 CYS 49 OK 97 97 100 100 2.7-3.7 4.4=100 HE22 GLN 64 - HB3 CYS 49 far 2 95 3 - 5.3-11.9 Violated in 0 structures by 0.00 A. Peak 2005 from c13no.peaks (8.04, 2.88, 27.44 ppm; 4.08 A): 1 out of 1 assignment used, quality = 0.96: H CYS 49 + HB3 CYS 49 OK 96 96 100 100 2.4-3.0 4.0=100 Violated in 0 structures by 0.00 A. Peak 2006 from c13no.peaks (6.88, 3.08, 27.44 ppm; 5.38 A): 1 out of 2 assignments used, quality = 0.97: H PHE 50 + HB2 CYS 49 OK 97 97 100 100 3.7-4.2 4.4=100 HE22 GLN 64 - HB2 CYS 49 far 0 95 0 - 6.8-13.6 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 2.1-2.7 4.0=100 Violated in 0 structures by 0.00 A. Peak 2008 from c13no.peaks (1.62, 2.61, 40.84 ppm; 4.79 A): 0 out of 7 assignments used, quality = 0.00: QB ALA 95 + HB3 PHE 50 far 2 99 3 - 4.8-6.5 QG ARG 66 + HB3 PHE 50 far 0 65 0 - 5.7-9.4 QG ARG 48 + HB3 PHE 50 far 0 100 0 - 5.9-6.5 QG ARG 46 + HB3 PHE 50 far 0 60 0 - 6.6-8.5 QB ALA 43 + HB3 PHE 50 far 0 98 0 - 8.5-9.5 HG LEU 45 + HB3 PHE 50 far 0 100 0 - 9.3-12.9 QG ARG 66 + HB3 PHE 350 far 0 65 0 - 9.4-11.2 Violated in 20 structures by 0.47 A. Peak 2009 from c13no.peaks (1.04, 2.61, 40.84 ppm; 4.72 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 68 + HB3 PHE 50 OK 100 100 100 100 2.9-4.3 2498=94, 2510/2.5=74, 2013/1.8=61, 778/775=52 Violated in 0 structures by 0.00 A. Peak 2010 from c13no.peaks (0.74, 2.61, 40.84 ppm; 5.50 A increased from 5.30 A): 1 out of 6 assignments used, quality = 0.65: QD1 LEU 65 + HB3 PHE 50 OK 65 96 68 100 2.7-5.8 2.1/2011=94, 2396/2.5=88, ~281=81, ~2014=77...(8) QD2 LEU 89 - HB3 PHE 350 far 0 100 0 - 7.6-12.7 QD2 LEU 45 - HB3 PHE 50 far 0 96 0 - 8.1-10.3 QD1 LEU 87 - HB3 PHE 50 far 0 100 0 - 8.5-11.8 QD1 LEU 65 - HB3 PHE 350 far 0 96 0 - 8.6-10.8 QD2 LEU 89 - HB3 PHE 50 far 0 100 0 - 9.6-12.3 Violated in 8 structures by 0.13 A. Peak 2011 from c13no.peaks (0.59, 2.61, 40.84 ppm; 4.60 A increased from 4.33 A): 1 out of 3 assignments used, quality = 0.90: QD2 LEU 65 + HB3 PHE 50 OK 90 100 90 100 2.4-4.8 281/2.5=92, 2370=87, 2014/1.8=84, 2.1/2010=55...(8) HG2 ARG 44 - HB3 PHE 50 far 0 97 0 - 8.4-11.5 QD2 LEU 65 - HB3 PHE 350 far 0 100 0 - 9.8-11.4 Violated in 2 structures by 0.01 A. Peak 2012 from c13no.peaks (1.61, 3.26, 40.84 ppm; 4.96 A): 1 out of 6 assignments used, quality = 0.97: QB ALA 95 + HB2 PHE 50 OK 97 100 98 100 4.2-5.0 1714=95, 1711/2014=51, 787/781=47, 1718/6.0=43...(8) QG ARG 48 - HB2 PHE 50 far 0 100 0 - 5.5-6.6 QG ARG 66 - HB2 PHE 50 far 0 78 0 - 6.2-9.7 QB ALA 43 - HB2 PHE 50 far 0 100 0 - 8.9-10.5 QG ARG 66 - HB2 PHE 350 far 0 78 0 - 9.4-10.7 QB ALA 95 - HB2 PHE 350 far 0 100 0 - 9.6-10.5 Violated in 2 structures by 0.01 A. Peak 2013 from c13no.peaks (1.04, 3.26, 40.84 ppm; 5.45 A increased from 4.59 A): 1 out of 1 assignment used, quality = 0.97: QD1 LEU 68 + HB2 PHE 50 OK 97 100 98 100 3.3-5.4 2009/1.8=95, 2510/2.5=89, 778/772=69, 2496/7.2=5 Violated in 2 structures by 0.01 A. Peak 2014 from c13no.peaks (0.59, 3.26, 40.84 ppm; 4.38 A): 1 out of 3 assignments used, quality = 0.92: QD2 LEU 65 + HB2 PHE 50 OK 92 100 93 100 2.1-4.5 2359=99, 281/2.5=88, 2011/1.8=72, ~283=49...(10) HG2 ARG 44 - HB2 PHE 50 far 0 97 0 - 9.0-11.9 QD2 LEU 65 - HB2 PHE 350 far 0 100 0 - 9.1-10.9 Violated in 2 structures by 0.01 A. Peak 2017 from c13no.peaks (6.90, 2.61, 40.84 ppm; 3.72 A): 1 out of 4 assignments used, quality = 1.00: H PHE 50 + HB3 PHE 50 OK 100 100 100 100 2.2-2.4 775=99, 772/1.8=86, ~81=30, 141/2025=27...(9) HE22 GLN 64 - HB3 PHE 50 far 2 63 3 - 3.7-9.3 QD PHE 92 - HB3 PHE 50 far 0 85 0 - 7.3-8.7 QD PHE 92 - HB3 PHE 350 far 0 85 0 - 8.4-10.1 Violated in 0 structures by 0.00 A. Peak 2018 from c13no.peaks (7.72, 2.61, 40.84 ppm; 5.11 A): 1 out of 3 assignments used, quality = 1.00: H HIS 51 + HB3 PHE 50 OK 100 100 100 100 4.0-4.5 4.6=100 H ALA 63 - HB3 PHE 50 far 15 99 15 - 4.9-6.4 H GLU 90 - HB3 PHE 50 far 0 65 0 - 9.2-11.6 Violated in 0 structures by 0.00 A. Peak 2019 from c13no.peaks (7.02, 2.61, 40.84 ppm; 3.73 A): 1 out of 4 assignments used, quality = 1.00: QD PHE 50 + HB3 PHE 50 OK 100 100 100 100 2.5-2.8 2.5=100 HD2 HIS 51 - HB3 PHE 50 far 0 89 0 - 5.3-6.2 QE PHE 92 - HB3 PHE 350 far 0 60 0 - 8.0-10.5 QE PHE 92 - HB3 PHE 50 far 0 60 0 - 8.9-10.1 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 4.4-4.5 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 6 assignments used, quality = 1.00: H PHE 50 + HB2 PHE 50 OK 100 100 100 100 2.4-3.0 772=100, 775/1.8=84, 4.5/781=32, ~81=30...(10) HE22 GLN 64 - HB2 PHE 50 far 0 63 0 - 4.9-9.7 QD PHE 92 - HB2 PHE 50 far 0 85 0 - 6.3-7.6 QD PHE 92 - HB2 PHE 350 far 0 85 0 - 7.7-9.2 HZ PHE 92 - HB2 PHE 350 far 0 99 0 - 9.0-12.1 HZ PHE 92 - HB2 PHE 50 far 0 99 0 - 9.1-11.0 Violated in 0 structures by 0.00 A. Peak 2022 from c13no.peaks (7.02, 3.26, 40.84 ppm; 3.80 A): 1 out of 4 assignments used, quality = 1.00: QD PHE 50 + HB2 PHE 50 OK 100 100 100 100 2.3-2.5 2.5=100 HD2 HIS 51 - HB2 PHE 50 far 0 89 0 - 5.1-6.0 QE PHE 92 - HB2 PHE 350 far 0 60 0 - 7.1-9.6 QE PHE 92 - HB2 PHE 50 far 0 60 0 - 7.5-9.1 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): 2 out of 3 assignments used, quality = 0.98: H HIS 51 + HB2 PHE 50 OK 97 97 100 100 3.5-4.1 4.6=100 H ALA 63 + HB2 PHE 50 OK 44 93 70 68 4.1-5.5 75/2.5=43, 2406/2359=21, 76/4.4=19, 7.0/1274=12 H THR 56 - HB2 PHE 50 far 0 100 0 - 9.8-11.5 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 4.0-4.5 141/775=85, 2026/1.8=80, 756/3.0=65, 7.2=42...(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 4.3-5.3 141/772=93, 2025/1.8=81, 756/3.0=72, 7.2=43...(8) Violated in 1 structures by 0.00 A. Peak 2027 from c13no.peaks (6.90, 4.14, 60.10 ppm; 3.86 A): 1 out of 5 assignments used, quality = 1.00: H PHE 50 + HA PHE 50 OK 100 100 100 100 2.7-2.9 3.0=100 HE22 GLN 64 - HA PHE 50 far 3 63 5 - 3.8-9.2 QD PHE 92 - HA PHE 50 far 0 85 0 - 8.3-9.3 QD PHE 92 - HA PHE 350 far 0 85 0 - 8.9-10.9 HE22 GLN 107 - HA GLU 99 far 0 86 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 2028 from c13no.peaks (7.02, 4.14, 60.10 ppm; 3.77 A): 2 out of 4 assignments used, quality = 1.00: QD PHE 50 + HA PHE 50 OK 100 100 100 100 1.6-2.0 3.7=100 HD2 HIS 51 + HA PHE 50 OK 77 89 100 87 2.7-3.6 69=58, 320/796=42, 4.0/2041=32, 8.1/81=11...(6) QE PHE 92 - HA PHE 350 far 0 60 0 - 8.4-10.7 QE PHE 92 - HA PHE 50 far 0 60 0 - 9.2-10.7 Violated in 0 structures by 0.00 A. Peak 2029 from c13no.peaks (7.72, 4.14, 60.10 ppm; 3.28 A): 1 out of 3 assignments used, quality = 1.00: H HIS 51 + HA PHE 50 OK 100 100 100 100 2.1-2.3 796=100, 781/3.0=35, 4.5/81=32, 320/69=24...(8) H ALA 63 - HA PHE 50 far 0 99 0 - 6.1-7.5 H THR 56 - HA PHE 50 far 0 100 0 - 8.4-10.1 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 3.6-3.6 3.6=100 H ARG 103 - HA GLU 99 far 0 98 0 - 5.0-5.7 QE PHE 47 - HA PHE 50 far 0 85 0 - 7.5-8.9 H GLU 67 - HA PHE 50 far 0 61 0 - 8.8-10.6 Violated in 0 structures by 0.00 A. Peak 2032 from c13no.peaks (8.48, 4.15, 59.94 ppm; 5.32 A increased from 4.48 A): 1 out of 3 assignments used, quality = 0.90: H GLN 101 + HA GLU 99 OK 90 90 100 100 4.8-5.2 454/3.6=85, 453/3.0=70, 4.4/2034=58, 474/5.3=57...(15) H GLY 127 - HA GLU 99 far 2 98 3 - 5.4-20.0 H GLY 127 - HA GLU 399 far 0 98 0 - 8.0-24.2 Violated in 0 structures by 0.00 A. Peak 2033 from c13no.peaks (8.09, 4.14, 60.10 ppm; 4.88 A increased from 4.34 A): 1 out of 3 assignments used, quality = 0.73: H ALA 102 + HA GLU 99 OK 73 79 100 92 4.3-4.8 3437/5.4=43, 2241/3.4=39, 467/6.5=38, 3533/8.0=23...(8) H LEU 62 - HA PHE 50 far 0 65 0 - 6.5-7.6 H GLY 106 - HA GLU 99 far 0 52 0 - 9.9-10.6 Violated in 1 structures by 0.00 A. Peak 2034 from c13no.peaks (0.90, 4.15, 59.94 ppm; 5.11 A increased from 4.54 A): 1 out of 6 assignments used, quality = 0.97: QG2 ILE 100 + HA GLU 99 OK 97 100 98 100 4.6-5.1 1612/2.5=94, 232/3.6=84, 1613/3.4=79, 422/5.3=62...(17) QD1 ILE 100 - HA GLU 99 far 0 71 0 - 6.2-6.4 HB3 LEU 96 - HA GLU 99 far 0 92 0 - 7.2-7.9 QG1 VAL 88 - HA PHE 50 far 0 85 0 - 7.2-10.1 QG1 VAL 88 - HA PHE 350 far 0 85 0 - 8.6-10.8 QD1 LEU 118 - HA GLU 99 far 0 65 0 - 9.5-11.1 Violated in 1 structures by 0.00 A. Peak 2035 from c13no.peaks (0.59, 4.15, 59.94 ppm; 4.94 A): 0 out of 1 assignment used, quality = 0.00: QD2 LEU 65 + HA PHE 50 far 11 85 13 - 4.4-6.8 Violated in 16 structures by 0.63 A. Peak 2036 from c13no.peaks (0.46, 4.15, 59.94 ppm; 5.23 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 62 + HA PHE 350 far 0 65 0 - 6.8-9.0 QD1 LEU 62 + HA PHE 50 far 0 65 0 - 6.8-9.9 Violated in 20 structures by 2.19 A. Peak 2037 from c13no.peaks (2.96, 2.87, 31.29 ppm; 2.50 A): 1 out of 1 assignment used, quality = 1.00: HB2 HIS 51 + HB3 HIS 51 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2038 from c13no.peaks (4.13, 2.87, 31.29 ppm; 5.50 A increased from 4.65 A): 0 out of 3 assignments used, quality = 0.00: HA PHE 50 + HB3 HIS 51 far 0 97 0 - 5.6-5.7 HA PRO 98 + HB3 HIS 51 far 0 57 0 - 6.6-8.1 HA ALA 102 + HB3 HIS 51 far 0 100 0 - 9.2-10.7 Violated in 4 structures by 0.01 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 2.4-2.5 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 - 6.0-7.3 Violated in 0 structures by 0.00 A. Peak 2041 from c13no.peaks (4.13, 2.96, 31.29 ppm; 4.91 A increased from 4.62 A): 1 out of 3 assignments used, quality = 0.96: HA PHE 50 + HB2 HIS 51 OK 96 97 100 99 4.4-4.7 796/782=82, 69/4.0=64, 6.2=51, 81/6.4=41...(6) HA PRO 98 - HB2 HIS 51 far 0 57 0 - 7.9-9.4 HA ALA 102 - HB2 HIS 51 far 0 100 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 2042 from c13no.peaks (2.28, 2.87, 31.29 ppm; 4.31 A): 0 out of 5 assignments used, quality = 0.00: HG2 PRO 97 + HB3 HIS 51 far 0 99 0 - 7.3-8.7 QG GLU 54 + HB3 HIS 51 far 0 93 0 - 8.5-9.4 HB2 GLN 64 + HB3 HIS 51 far 0 100 0 - 9.2-10.5 HB VAL 119 + HB3 HIS 51 far 0 99 0 - 9.3-11.8 HG2 PRO 58 + HB3 HIS 351 far 0 89 0 - 9.4-10.3 Violated in 20 structures by 2.74 A. Peak 2043 from c13no.peaks (2.15, 2.87, 31.29 ppm; 4.56 A): 1 out of 2 assignments used, quality = 0.88: QG GLU 53 + HB3 HIS 51 OK 88 100 90 98 3.6-4.9 2086/1.8=59, 2089/4.0=58, 2092/5.3=37, 2084/6.0=35...(10) HB2 GLU 60 - HB3 HIS 51 far 0 73 0 - 6.7-9.4 Violated in 3 structures by 0.03 A. Peak 2044 from c13no.peaks (2.02, 2.87, 31.29 ppm; 4.63 A): 0 out of 6 assignments used, quality = 0.00: HB3 PRO 97 + HB3 HIS 51 far 0 98 0 - 5.4-7.1 HG3 GLN 101 + HB3 HIS 51 far 0 65 0 - 6.0-7.6 HB3 GLU 60 + HB3 HIS 51 far 0 81 0 - 6.3-10.6 HG LEU 93 + HB3 HIS 51 far 0 60 0 - 7.7-10.7 QB GLU 99 + HB3 HIS 51 far 0 83 0 - 8.8-10.9 QB GLU 54 + HB3 HIS 51 far 0 99 0 - 9.1-10.2 Violated in 20 structures by 1.09 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: HG LEU 96 + HB3 HIS 51 far 0 81 0 - 5.9-8.6 HG2 GLN 91 + HB3 HIS 51 far 0 92 0 - 8.2-10.6 Violated in 20 structures by 1.51 A. Peak 2046 from c13no.peaks (1.62, 2.87, 31.29 ppm; 5.50 A increased from 4.87 A): 1 out of 2 assignments used, quality = 0.71: QB ALA 95 + HB3 HIS 51 OK 71 97 73 100 5.0-5.7 1718/3.0=88, 1727/4.3=72, 787/2055=57, 1713/5.8=57...(7) QG ARG 48 - HB3 HIS 51 far 0 100 0 - 7.3-10.2 Violated in 12 structures by 0.07 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: HB2 GLN 64 + HB2 HIS 51 far 0 100 0 - 8.2-10.0 HG2 PRO 97 + HB2 HIS 51 far 0 99 0 - 9.1-10.4 QG GLU 54 + HB2 HIS 51 far 0 93 0 - 10.0-10.9 Violated in 20 structures by 3.76 A. Peak 2048 from c13no.peaks (2.13, 2.96, 31.29 ppm; 5.41 A increased from 4.56 A): 1 out of 5 assignments used, quality = 0.79: QG GLU 53 + HB2 HIS 51 OK 79 83 95 100 4.8-5.5 2086=83, 2043/1.8=74, 2089/4.0=63, 2092/5.3=43...(12) HB2 GLU 60 - HB2 HIS 51 far 0 99 0 - 7.5-9.9 QB GLN 59 - HB2 HIS 351 far 0 76 0 - 8.1-11.4 HB3 GLN 64 - HB2 HIS 51 far 0 99 0 - 9.4-11.0 QG GLU 90 - HB2 HIS 51 far 0 99 0 - 9.8-13.5 Violated in 4 structures by 0.01 A. Peak 2049 from c13no.peaks (2.02, 2.96, 31.29 ppm; 4.80 A): 0 out of 4 assignments used, quality = 0.00: HG3 GLN 101 + HB2 HIS 51 far 0 65 0 - 6.5-8.4 HB3 GLU 60 + HB2 HIS 51 far 0 81 0 - 6.9-11.1 HB3 PRO 97 + HB2 HIS 51 far 0 98 0 - 7.1-8.9 HG LEU 93 + HB2 HIS 51 far 0 60 0 - 7.3-10.6 Violated in 20 structures by 1.79 A. Peak 2050 from c13no.peaks (1.78, 2.96, 31.29 ppm; 5.04 A): 0 out of 3 assignments used, quality = 0.00: HB3 GLU 53 + HB2 HIS 51 far 0 95 0 - 6.3-8.2 QB ARG 48 + HB2 HIS 51 far 0 100 0 - 6.6-8.1 HB2 LEU 62 + HB2 HIS 51 far 0 71 0 - 7.5-11.2 Violated in 20 structures by 1.44 A. Peak 2051 from c13no.peaks (1.61, 2.96, 31.29 ppm; 5.50 A increased from 5.20 A): 0 out of 3 assignments used, quality = 0.00: QB ALA 95 + HB2 HIS 51 far 17 99 18 - 5.4-6.0 QG ARG 48 + HB2 HIS 51 far 0 96 0 - 5.9-8.7 HG12 ILE 100 + HB2 HIS 51 far 0 60 0 - 9.0-10.2 Violated in 12 structures by 0.08 A. Peak 2052 from c13no.peaks (7.04, 2.87, 31.29 ppm; 4.41 A): 1 out of 4 assignments used, quality = 1.00: HD2 HIS 51 + HB3 HIS 51 OK 100 100 100 100 3.6-3.9 4.0=100 QD PHE 50 - HB3 HIS 51 far 0 95 0 - 5.5-6.6 QE PHE 92 - HB3 HIS 51 far 0 96 0 - 6.8-8.9 QE PHE 92 - HB3 HIS 351 far 0 96 0 - 9.5-10.8 Violated in 0 structures by 0.00 A. Peak 2054 from c13no.peaks (8.30, 2.87, 31.29 ppm; 4.34 A): 1 out of 1 assignment used, quality = 1.00: H TYR 52 + HB3 HIS 51 OK 100 100 100 100 2.1-2.9 4.3=100 Violated in 0 structures by 0.00 A. Peak 2055 from c13no.peaks (7.73, 2.87, 31.29 ppm; 3.96 A): 1 out of 3 assignments used, quality = 0.99: H HIS 51 + HB3 HIS 51 OK 99 99 100 100 3.8-4.0 4.0=94, 782/1.8=82, 320/4.0=40, 796/6.2=26...(10) H THR 56 - HB3 HIS 51 far 0 90 0 - 7.6-8.6 H ALA 63 - HB3 HIS 51 far 0 100 0 - 8.8-9.9 Violated in 2 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 3.3-3.8 4.0=100 QD PHE 50 - HB2 HIS 51 far 0 95 0 - 5.0-6.0 QE PHE 92 - HB2 HIS 51 far 0 96 0 - 7.3-9.4 Violated in 0 structures by 0.00 A. Peak 2057 from c13no.peaks (7.73, 2.96, 31.29 ppm; 3.92 A): 1 out of 3 assignments used, quality = 0.99: H HIS 51 + HB2 HIS 51 OK 99 99 100 100 3.0-3.5 782=98, 2055/1.8=74, 796/2041=40, 320/4.0=39...(9) H ALA 63 - HB2 HIS 51 far 0 100 0 - 8.6-9.7 H THR 56 - HB2 HIS 51 far 0 90 0 - 8.7-9.6 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 3.5-4.1 4.3=100 Violated in 0 structures by 0.00 A. Peak 2059 from c13no.peaks (1.61, 2.78, 39.76 ppm; 4.35 A): 1 out of 4 assignments used, quality = 1.00: QB ALA 95 + QB TYR 52 OK 100 100 100 100 2.4-3.2 1713=100, 246/2.1=75, 1717/2.5=64, 1727/791=63...(15) QB ALA 95 - QB TYR 352 far 0 100 0 - 6.3-7.3 QG ARG 48 - QB TYR 52 far 0 100 0 - 8.7-10.9 QG ARG 66 - QB TYR 52 far 0 76 0 - 9.8-12.7 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 2 assignments used, quality = 1.00: QD2 LEU 96 + QB TYR 52 OK 100 100 100 100 1.8-3.4 1749=100, 252/2.1=96, 240/3.9=64, 3311/1713=61...(11) QD2 LEU 96 - QB TYR 352 far 0 100 0 - 5.8-6.7 Violated in 0 structures by 0.00 A. Peak 2061 from c13no.peaks (3.81, 2.78, 39.76 ppm; 4.82 A): 2 out of 13 assignments used, quality = 1.00: HD2 PRO 97 + QB TYR 52 OK 99 99 100 100 2.1-3.5 40/2.1=98, 1.8/3382=67, ~241=65, 3413/1749=60...(12) HD3 PRO 58 + QB TYR 52 OK 56 100 58 98 4.6-5.3 2161/2.1=77, ~245=55, 2160/3.9=37, ~243=32...(6) HA3 GLY 94 - QB TYR 52 far 0 73 0 - 5.1-5.9 HD3 PRO 58 - QB TYR 352 far 0 100 0 - 5.7-7.1 HD3 PRO 98 - QB TYR 52 far 0 76 0 - 6.0-7.6 HA GLU 54 - QB TYR 52 far 0 85 0 - 6.3-7.2 HA GLU 113 - QB TYR 352 far 0 93 0 - 6.6-7.8 HA GLU 113 - QB TYR 52 far 0 93 0 - 9.1-11.5 HD3 PRO 112 - QB TYR 52 far 0 99 0 - 9.2-11.7 HD2 PRO 97 - QB TYR 352 far 0 99 0 - 9.3-10.4 QA GLY 128 - QB TYR 352 far 0 68 0 - 9.4-19.1 HA ARG 48 - QB TYR 52 far 0 78 0 - 9.8-10.4 HA VAL 104 - QB TYR 52 far 0 92 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 2062 from c13no.peaks (1.54, 4.10, 59.08 ppm; 3.45 A): 1 out of 12 assignments used, quality = 0.28: QB ALA 117 + HA GLU 114 OK 28 59 100 48 2.4-3.5 1296/577=42, 1693/6.9=11 QB ALA 63 - HA GLN 64 far 5 62 8 - 3.5-3.7 HB3 LEU 68 - HA GLN 64 far 0 50 0 - 4.4-7.6 QB ALA 63 - HA GLU 414 far 0 60 0 - 5.8-7.5 QB ALA 117 - HA TYR 352 far 0 93 0 - 5.8-7.5 QB ALA 63 - HA TYR 52 far 0 95 0 - 6.5-7.5 HB2 LEU 96 - HA TYR 52 far 0 99 0 - 6.6-7.3 QG ARG 108 - HA GLU 114 far 0 65 0 - 7.8-11.8 QB ALA 63 - HA GLN 364 far 0 62 0 - 9.1-11.8 QB ALA 117 - HA GLN 364 far 0 61 0 - 9.3-10.6 QB ALA 63 - HA TYR 352 far 0 95 0 - 9.4-11.7 HG3 ARG 70 - HA GLN 64 far 0 67 0 - 9.7-11.3 Violated in 2 structures by 0.00 A. Peak 2063 from c13no.peaks (6.83, 2.78, 39.76 ppm; 3.81 A): 1 out of 2 assignments used, quality = 0.98: QD TYR 52 + QB TYR 52 OK 98 98 100 100 2.2-2.3 2.1=100 QD TYR 52 - QB TYR 352 far 0 98 0 - 6.4-7.6 Violated in 0 structures by 0.00 A. Peak 2064 from c13no.peaks (6.55, 2.78, 39.76 ppm; 4.65 A): 1 out of 2 assignments used, quality = 1.00: QE TYR 52 + QB TYR 52 OK 100 100 100 100 4.0-4.0 3.9=100 QE TYR 52 - QB TYR 352 far 0 100 0 - 5.8-7.7 Violated in 0 structures by 0.00 A. Peak 2065 from c13no.peaks (7.30, 2.78, 39.76 ppm; 5.50 A increased from 5.09 A): 0 out of 2 assignments used, quality = 0.00: QE PHE 50 + QB TYR 52 far 2 97 3 - 5.4-6.5 QE PHE 50 + QB TYR 352 far 0 97 0 - 9.4-10.9 Violated in 19 structures by 0.58 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 2.1-2.3 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 3.3-3.9 4.0=100 H GLU 54 - QB TYR 52 far 0 93 0 - 6.1-6.9 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 3 assignments used, quality = 0.99: QE TYR 52 + HA TYR 52 OK 99 100 100 100 4.7-5.1 5.7=72, 2.2/41=63, ~149=55, ~62=55...(11) QE TYR 52 - HA TYR 352 far 0 100 0 - 7.8-10.2 QE TYR 52 - HA GLU 414 far 0 67 0 - 9.5-11.2 Violated in 1 structures by 0.00 A. Peak 2069 from c13no.peaks (6.83, 4.10, 59.08 ppm; 3.83 A): 1 out of 3 assignments used, quality = 0.92: QD TYR 52 + HA TYR 52 OK 92 92 100 100 2.5-3.3 3.7=100 QD TYR 52 - HA TYR 352 far 0 92 0 - 8.3-9.9 QD TYR 52 - HA GLU 414 far 0 58 0 - 9.4-10.6 Violated in 0 structures by 0.00 A. Peak 2070 from c13no.peaks (7.03, 4.10, 59.08 ppm; 5.24 A increased from 4.65 A): 2 out of 9 assignments used, quality = 0.92: HD2 HIS 51 + HA TYR 52 OK 80 100 83 97 4.3-5.8 2089/2084=69, 152/2.9=57, 320/6.3=43, 7.5=33...(7) QD PHE 50 + HA GLN 64 OK 58 64 90 100 4.5-5.5 2.2/2071=84, 275/3.0=83, 276/3.0=76, ~264=56...(10) QD PHE 50 - HA TYR 52 far 2 97 3 - 5.2-6.2 QE PHE 92 - HA TYR 52 far 0 93 0 - 6.1-8.3 QE PHE 92 - HA TYR 352 far 0 93 0 - 6.3-7.1 QE PHE 92 - HA GLU 114 far 0 59 0 - 6.5-8.8 QE PHE 92 - HA GLN 364 far 0 61 0 - 7.3-10.5 QD PHE 50 - HA GLU 414 far 0 63 0 - 8.4-10.6 HD2 HIS 51 - HA GLN 64 far 0 70 0 - 9.5-10.7 Violated in 0 structures by 0.00 A. Peak 2071 from c13no.peaks (7.30, 4.10, 59.08 ppm; 4.88 A increased from 4.11 A): 1 out of 3 assignments used, quality = 0.62: QE PHE 50 + HA GLN 64 OK 62 69 90 99 3.9-5.1 264/3.0=75, ~275=51, ~276=46, 271/6.5=37...(10) QE PHE 50 - HA TYR 52 far 7 100 8 - 4.7-6.1 QE PHE 50 - HA GLU 414 far 0 67 0 - 6.3-8.4 Violated in 3 structures by 0.02 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 2.9=100 H GLN 71 - HA GLN 64 far 0 68 0 - 8.9-10.1 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 3 assignments used, quality = 0.98: H GLU 53 + HA TYR 52 OK 98 100 100 98 2.1-2.2 799=94, 61/3.7=37, 2093/2084=32, 803/6.1=15...(6) H GLU 54 - HA TYR 52 far 0 93 0 - 6.1-6.4 H GLU 53 - HA GLU 414 far 0 68 0 - 8.2-10.6 Violated in 0 structures by 0.00 A. Peak 2075 from c13no.peaks (1.26, 4.23, 55.13 ppm; 4.14 A): 1 out of 5 assignments used, quality = 0.94: QB ALA 116 + HA ALA 117 OK 94 96 100 98 3.6-3.8 1294/3.0=79, 5.0=56, ~533=33, ~631=32...(7) QG2 THR 56 - HA ALA 417 poor 19 62 30 - 3.9-5.1 QG2 THR 56 - HA GLU 53 poor 18 65 28 - 3.8-5.7 QB ALA 116 - HA GLU 353 far 0 98 0 - 6.6-7.1 QB ALA 116 - HA GLU 53 far 0 98 0 - 9.8-12.2 Violated in 0 structures by 0.00 A. Peak 2076 from c13no.peaks (1.79, 2.15, 36.37 ppm; 2.72 A): 1 out of 5 assignments used, quality = 1.00: HB3 GLU 53 + QG GLU 53 OK 100 100 100 100 2.1-2.5 2.5=100 HB3 ARG 124 - QG GLU 353 far 0 100 0 - 9.6-15.8 HG3 PRO 112 - QG GLU 353 far 0 63 0 - 9.7-13.2 HG2 ARG 123 - QG GLU 353 far 0 63 0 - 9.7-12.4 QB ARG 48 - QG GLU 53 far 0 97 0 - 10.0-11.3 Violated in 0 structures by 0.00 A. Peak 2077 from c13no.peaks (1.44, 2.15, 36.37 ppm; 3.62 A): 0 out of 2 assignments used, quality = 0.00: QB ALA 55 + QG GLU 53 poor 20 99 20 - 2.8-4.8 QB ALA 102 + QG GLU 53 far 0 99 0 - 9.5-10.6 Violated in 15 structures by 0.65 A. Peak 2078 from c13no.peaks (1.29, 2.15, 36.37 ppm; 3.94 A): 1 out of 3 assignments used, quality = 0.98: QG2 THR 56 + QG GLU 53 OK 98 99 100 100 1.6-3.3 1766=59, 2.1/2103=53, 4.0/814=43, 2081/2.5=40...(15) HB3 LEU 62 - QG GLU 53 far 0 76 0 - 9.0-12.0 HG3 GLN 91 - QG GLU 53 far 0 96 0 - 9.6-12.0 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 7 assignments used, quality = 0.00: HB3 LEU 96 + QG GLU 53 far 0 100 0 - 7.3-8.7 QD2 LEU 118 + QG GLU 353 far 0 100 0 - 7.9-9.8 QG2 ILE 100 + QG GLU 53 far 0 87 0 - 8.8-10.1 QG1 VAL 88 + QG GLU 53 far 0 97 0 - 9.6-11.9 QD1 LEU 93 + QG GLU 53 far 0 89 0 - 9.7-12.2 QD1 LEU 118 + QG GLU 353 far 0 93 0 - 9.8-11.3 QG2 ILE 100 + QG GLU 353 far 0 87 0 - 9.9-11.4 Violated in 20 structures by 1.96 A. Peak 2080 from c13no.peaks (2.15, 1.79, 30.22 ppm; 2.89 A): 1 out of 3 assignments used, quality = 1.00: QG GLU 53 + HB3 GLU 53 OK 100 100 100 100 2.1-2.5 2.5=100 HG3 MET 83 - HG2 ARG 78 far 0 76 0 - 5.8-7.9 HB2 GLU 60 - HB3 GLU 53 far 0 57 0 - 6.4-8.7 Violated in 0 structures by 0.00 A. Peak 2081 from c13no.peaks (1.30, 1.79, 30.22 ppm; 5.20 A increased from 4.16 A): 1 out of 2 assignments used, quality = 0.86: QG2 THR 56 + HB3 GLU 53 OK 86 93 93 100 2.7-5.3 2078/2.5=92, 2.1/2101=86, 2582/1.8=74, 4.0/816=63...(12) Violated in 3 structures by 0.03 A. Peak 2082 from c13no.peaks (1.30, 1.97, 30.22 ppm; 5.27 A increased from 4.22 A): 1 out of 7 assignments used, quality = 0.84: QG2 THR 56 + HB2 GLU 53 OK 84 93 90 100 2.9-5.5 2078/2.5=93, 2081/1.8=83, ~2101=69, 4.0/815=67...(14) ?HB3 LEU 73 - QB ARG 370 poor 18 71 25 - 4.5-6.4 ?HB3 LEU 73 - QB ARG 70 poor 8 71 38 29 4.5-6.1 1905/2.5=18, 752/8.9=11, 3169/2573=2 HG3 GLN 91 - QB ARG 70 far 0 70 0 - 8.1-10.5 HB3 LEU 62 - QB ARG 70 far 0 72 0 - 8.5-12.0 HB3 LEU 62 - QB ARG 370 far 0 72 0 - 8.6-12.3 HG3 GLN 91 - QB ARG 370 far 0 70 0 - 9.4-11.6 Violated in 4 structures by 0.03 A. Peak 2083 from c13no.peaks (1.54, 1.97, 30.22 ppm; 3.43 A): 1 out of 10 assignments used, quality = 0.72: HG3 ARG 70 + QB ARG 70 OK 72 72 100 100 2.2-2.5 2.5=100 HG3 ARG 70 - QB ARG 370 far 0 72 0 - 4.2-7.5 QB ALA 117 - HB2 GLU 353 far 0 76 0 - 5.5-8.4 QB ALA 63 - QB ARG 70 far 0 86 0 - 7.5-9.3 HB2 LEU 96 - HB2 GLU 53 far 0 100 0 - 8.4-11.0 HB3 ARG 78 - QB ARG 370 far 0 72 0 - 8.6-10.2 QB ALA 63 - HB2 GLU 53 far 0 100 0 - 8.8-11.3 QB ALA 63 - QB ARG 370 far 0 86 0 - 9.3-11.1 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 = 0.98: HA TYR 52 + QG GLU 53 OK 98 100 100 98 3.1-3.5 2073/2093=71, 3.7/2088=48, 5.3/96=41, 2068/2087=29...(9) HD2 PRO 58 - QG GLU 53 far 0 98 0 - 6.6-7.8 HA GLU 114 - QG GLU 353 far 0 95 0 - 7.7-10.1 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 6 assignments used, quality = 0.26: HD2 PRO 97 + QG GLU 53 OK 26 99 28 95 5.2-6.3 40/2088=80, 3423/2087=48, 789/7.0=25, 2061/6.5=24 HA GLU 54 - QG GLU 53 poor 20 100 20 - 5.2-6.1 HD3 PRO 98 - QG GLU 53 far 15 98 15 - 5.1-7.3 HA GLU 113 - QG GLU 353 far 0 63 0 - 6.2-8.7 HD3 PRO 58 - QG GLU 53 far 0 97 0 - 6.8-8.1 QA GLY 128 - QG GLU 353 far 0 96 0 - 8.0-18.8 Violated in 17 structures by 0.41 A. Peak 2086 from c13no.peaks (2.96, 2.15, 36.37 ppm; 5.34 A increased from 5.03 A): 1 out of 1 assignment used, quality = 0.90: HB2 HIS 51 + QG GLU 53 OK 90 100 90 100 4.8-5.5 1.8/2043=95, 2048=79, 4.0/2089=75, 5.3/2092=51...(12) Violated in 5 structures by 0.03 A. Peak 2087 from c13no.peaks (6.55, 2.15, 36.37 ppm; 5.50 A increased from 5.20 A): 1 out of 2 assignments used, quality = 0.99: QE TYR 52 + QG GLU 53 OK 99 99 100 100 4.9-5.5 2.2/2088=93, 1769/2078=69, 2068/2084=64, 6.6/2093=50...(14) QE TYR 52 - QG GLU 353 far 0 99 0 - 9.8-11.8 Violated in 0 structures by 0.00 A. Peak 2088 from c13no.peaks (6.82, 2.15, 36.37 ppm; 4.58 A): 1 out of 1 assignment used, quality = 0.99: QD TYR 52 + QG GLU 53 OK 99 99 100 100 3.4-3.9 61/2093=74, 3.7/2084=61, 2.2/2087=54, 248/2078=48...(16) Violated in 0 structures by 0.00 A. Peak 2089 from c13no.peaks (7.04, 2.15, 36.37 ppm; 4.21 A): 1 out of 4 assignments used, quality = 0.90: HD2 HIS 51 + QG GLU 53 OK 90 100 100 90 2.6-4.0 4.0/2043=45, 4.2/2092=39, 4.0/2086=36, 2070/2084=21...(8) QD PHE 50 - QG GLU 53 far 0 93 0 - 4.9-6.4 QE PHE 92 - QG GLU 353 far 0 97 0 - 7.9-9.3 QE PHE 92 - QG GLU 53 far 0 97 0 - 8.1-10.2 Violated in 0 structures by 0.00 A. Peak 2090 from c13no.peaks (7.27, 2.15, 36.37 ppm; 5.50 A increased from 5.27 A): 1 out of 2 assignments used, quality = 0.22: QE PHE 50 + QG GLU 53 OK 22 76 58 51 4.4-6.4 8.4/2043=27, 8.4/2086=25, 6.5/2091=9 HE21 GLN 105 - QG GLU 53 far 0 97 0 - 9.6-12.9 Violated in 8 structures by 0.28 A. Peak 2091 from c13no.peaks (7.73, 2.15, 36.37 ppm; 4.12 A): 2 out of 3 assignments used, quality = 0.96: H THR 56 + QG GLU 53 OK 94 95 100 100 1.9-3.8 814=91, 815/2.5=59, 2094/2.5=51, 4.0/2078=50...(12) H HIS 51 + QG GLU 53 OK 24 100 25 94 3.9-4.8 2055/2043=43, 320/2089=42, 782/2086=37, 6.3/2084=25...(10) H ALA 63 - QG GLU 53 far 0 100 0 - 8.0-9.3 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 = 0.99: HE1 HIS 51 + QG GLU 53 OK 99 100 100 99 3.3-4.5 258=90, 4.2/2089=62, 5.3/2043=45, 5.3/2086=39 H GLN 64 - QG GLU 53 far 0 68 0 - 8.4-9.6 Violated in 0 structures by 0.00 A. Peak 2093 from c13no.peaks (8.45, 2.15, 36.37 ppm; 3.42 A): 1 out of 2 assignments used, quality = 0.99: H GLU 53 + QG GLU 53 OK 99 100 100 99 1.8-2.8 801=62, 3.0/96=57, 803/2.5=51, 802/2.5=48...(13) H GLU 54 - QG GLU 53 far 0 97 0 - 3.6-4.6 Violated in 0 structures by 0.00 A. Peak 2094 from c13no.peaks (7.74, 1.79, 30.22 ppm; 4.86 A): 1 out of 3 assignments used, quality = 0.85: H THR 56 + HB3 GLU 53 OK 85 85 100 100 1.9-4.2 816=85, 815/1.8=77, 814/2.5=71, 2119/2101=60...(12) H HIS 51 - HB3 GLU 53 far 0 97 0 - 6.2-7.6 H ALA 117 - HB3 GLU 353 far 0 71 0 - 7.5-10.2 Violated in 0 structures by 0.00 A. Peak 2095 from c13no.peaks (8.46, 1.79, 30.22 ppm; 3.61 A): 2 out of 2 assignments used, quality = 0.93: H GLU 54 + HB3 GLU 53 OK 83 89 100 94 2.5-3.5 718/3.0=52, 4.6=47, 2097/1.8=35, 4.6/803=33...(9) H GLU 53 + HB3 GLU 53 OK 57 99 58 99 2.8-3.8 803=80, 2093/2.5=65, 802/1.8=61, 4.6/1343=28...(11) 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 5 assignments used, quality = 0.99: H THR 56 + HB2 GLU 53 OK 99 99 100 100 1.9-4.5 815=94, 814/2.5=82, 816/1.8=79, 1707/1709=67...(13) H HIS 51 - HB2 GLU 53 far 0 100 0 - 6.2-7.9 H GLU 90 - QB ARG 370 far 0 58 0 - 8.8-10.3 H ALA 63 - QB ARG 70 far 0 86 0 - 9.0-11.2 H GLU 90 - QB ARG 70 far 0 58 0 - 9.2-11.2 Violated in 0 structures by 0.00 A. Peak 2097 from c13no.peaks (8.46, 1.97, 30.22 ppm; 3.74 A increased from 3.52 A): 2 out of 3 assignments used, quality = 0.97: H GLU 54 + HB2 GLU 53 OK 85 89 100 96 1.8-3.7 718/3.0=55, 4.6=53, 2095/1.8=46, 4.6/802=35...(10) H GLU 53 + HB2 GLU 53 OK 82 99 83 100 2.8-4.0 4.0=81, 803/1.8=71, 2093/2.5=69, ~96=29...(11) H ARG 44 - QB ARG 70 far 0 46 0 - 8.9-9.7 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 4 assignments used, quality = 0.52: H GLN 71 + QB ARG 70 OK 52 53 100 98 1.9-2.7 4.0=83, 222/3.3=37, 274/3.2=22, 275/5.5=20...(13) H ARG 74 - QB ARG 370 far 0 74 0 - 5.0-7.4 H ARG 74 - QB ARG 70 far 0 74 0 - 5.1-6.2 H GLN 71 - QB ARG 370 far 0 53 0 - 7.4-9.1 Violated in 0 structures by 0.00 A. Peak 2100 from c13no.peaks (8.46, 4.23, 55.13 ppm; 3.39 A): 2 out of 4 assignments used, quality = 1.00: H GLU 53 + HA GLU 53 OK 99 99 100 100 2.8-2.9 3.0=100 H GLU 54 + HA GLU 53 OK 86 89 100 97 2.2-2.6 718=87, 4.8/96=30, 2095/3.0=29, 2097/3.0=24...(8) H GLU 53 - HA ALA 417 far 0 97 0 - 4.3-6.5 H GLU 54 - HA ALA 417 far 0 85 0 - 5.5-8.4 Violated in 0 structures by 0.00 A. Peak 2101 from c13no.peaks (1.80, 4.29, 69.72 ppm; 4.58 A): 1 out of 4 assignments used, quality = 0.82: HB3 GLU 53 + HB THR 56 OK 82 97 85 100 1.9-5.5 2.5/2103=63, 2081/2.1=58, ~2078=53, 1.8/2102=51...(13) HG3 PRO 112 - HB THR 356 far 0 83 0 - 8.0-13.4 HG2 ARG 123 - HB THR 356 far 0 83 0 - 9.6-13.9 HB3 ARG 124 - HB THR 356 far 0 100 0 - 9.9-17.1 Violated in 2 structures by 0.05 A. Peak 2102 from c13no.peaks (2.00, 4.29, 69.72 ppm; 4.56 A increased from 4.06 A): 2 out of 5 assignments used, quality = 0.80: HB2 GLU 53 + HB THR 56 OK 68 78 88 100 1.9-6.1 1.8/2101=78, 2.5/2103=63, 815/4.1=54, ~2078=52...(13) HB3 GLU 60 + HB THR 56 OK 37 98 38 100 3.4-6.2 1767/2.1=93, 3.0/2105=68, ~2465=63, ~2236=63...(15) HB2 GLU 113 - HB THR 356 far 0 81 0 - 5.6-10.8 QB GLU 54 - HB THR 56 far 0 78 0 - 6.1-7.7 QB ARG 123 - HB THR 356 far 0 78 0 - 9.4-12.2 Violated in 0 structures by 0.00 A. Peak 2103 from c13no.peaks (2.15, 4.29, 69.72 ppm; 4.01 A): 2 out of 3 assignments used, quality = 0.99: QG GLU 53 + HB THR 56 OK 99 100 100 100 1.7-3.1 2078/2.1=72, 2.5/2101=54, 814/4.1=44, 2.5/2102=35...(12) HB2 GLU 60 + HB THR 56 OK 27 78 35 100 3.3-5.2 2236/2.1=58, ~1767=55, 3.0/2105=53, ~2233=50...(15) HB3 GLN 64 - HB THR 56 far 0 99 0 - 8.2-11.5 Violated in 0 structures by 0.00 A. Peak 2104 from c13no.peaks (2.41, 4.29, 69.72 ppm; 5.27 A increased from 4.22 A): 1 out of 4 assignments used, quality = 0.85: HG2 GLU 60 + HB THR 56 OK 85 100 85 100 2.1-5.5 2231/2.1=98, ~1765=81, ~2229=79, ~1767=65...(14) HB2 PRO 58 - HB THR 56 far 0 92 0 - 7.7-9.9 HB2 PRO 58 - HB THR 356 far 0 92 0 - 9.3-11.9 HG2 GLU 114 - HB THR 356 far 0 87 0 - 9.4-13.7 Violated in 3 structures by 0.03 A. Peak 2105 from c13no.peaks (2.37, 4.29, 69.72 ppm; 4.34 A): 1 out of 6 assignments used, quality = 0.64: HG3 GLU 60 + HB THR 56 OK 64 95 68 100 3.1-5.8 1765/2.1=83, ~2231=58, ~1767=45, ~2233=42...(13) HB2 PRO 58 - HB THR 56 far 0 68 0 - 7.7-9.9 QG GLU 99 - HB THR 56 far 0 60 0 - 8.7-12.6 HB2 PRO 58 - HB THR 356 far 0 68 0 - 9.3-11.9 HG2 GLU 114 - HB THR 356 far 0 76 0 - 9.4-13.7 HG2 GLN 101 - HB THR 56 far 0 99 0 - 9.6-12.7 Violated in 8 structures by 0.26 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 3.9-4.1 4.5=84, 1707/3.0=76, 8150/3.0=68, 5.2/111=46...(11) 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): 2 out of 4 assignments used, quality = 0.99: QG GLU 53 + HA THR 56 OK 97 100 98 100 3.5-4.9 2078/3.2=78, 814/3.0=76, 2103/3.0=62, ~815=45...(15) HB2 GLU 60 + HA THR 56 OK 59 78 75 100 2.1-5.0 2236/3.2=62, ~1767=58, 3.0/2108=57, ~2233=55...(15) HB2 LEU 118 - HA THR 356 far 0 65 0 - 8.2-9.4 HB3 GLN 64 - HA THR 56 far 0 99 0 - 8.9-11.5 Violated in 0 structures by 0.00 A. Peak 2108 from c13no.peaks (2.35, 4.25, 63.14 ppm; 5.34 A increased from 5.02 A): 1 out of 1 assignment used, quality = 0.92: HG3 GLU 60 + HA THR 56 OK 92 100 93 100 2.2-5.6 2229/3.2=89, 824/3.6=69, ~2231=65, 2105/3.0=62...(15) Violated in 2 structures by 0.03 A. Peak 2109 from c13no.peaks (1.99, 4.25, 63.14 ppm; 5.36 A increased from 5.04 A): 2 out of 8 assignments used, quality = 0.93: HB3 GLU 60 + HA THR 56 OK 87 95 93 100 3.1-5.6 1767/111=94, 3.0/2108=69, ~2465=66, ~2236=66...(14) HB2 GLU 53 + HA THR 56 OK 48 87 55 100 4.0-7.3 815/3.0=86, ~2101=60, 2582/3.2=60, ~816=58...(15) HB2 GLU 113 - HA THR 356 far 4 71 5 - 5.1-9.1 QB GLU 54 - HA THR 56 far 0 68 0 - 6.9-7.3 HB2 PRO 109 - HA THR 356 far 0 100 0 - 8.0-11.2 QB ARG 123 - HA THR 356 far 0 87 0 - 8.9-10.7 HB VAL 104 - HA THR 356 far 0 68 0 - 9.2-12.9 HB3 PRO 126 - HA THR 356 far 0 97 0 - 9.3-21.6 Violated in 0 structures by 0.00 A. Peak 2110 from c13no.peaks (1.84, 4.25, 63.14 ppm; 5.28 A): 0 out of 2 assignments used, quality = 0.00: HG3 PRO 112 + HA THR 356 far 0 89 0 - 7.7-12.6 HG2 ARG 123 + HA THR 356 far 0 89 0 - 9.2-12.4 Violated in 20 structures by 4.49 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: HA GLU 54 + HA THR 56 far 0 97 0 - 6.3-7.1 HD3 PRO 58 + HA THR 56 far 0 68 0 - 6.4-7.1 HD2 PRO 97 + HA THR 56 far 0 76 0 - 8.2-10.0 HD3 PRO 98 + HA THR 56 far 0 99 0 - 9.8-13.0 Violated in 20 structures by 1.14 A. Peak 2112 from c13no.peaks (1.89, 1.43, 19.52 ppm; 3.64 A): 0 out of 4 assignments used, quality = 0.00: HB2 ARG 124 + QB ALA 355 far 0 100 0 - 6.1-13.1 HB3 GLU 113 + QB ALA 355 far 0 73 0 - 6.5-10.5 QB ALA 61 + QB ALA 55 far 0 100 0 - 6.7-9.1 HB3 PRO 109 + QB ALA 355 far 0 99 0 - 9.4-12.9 Violated in 20 structures by 3.34 A. Peak 2113 from c13no.peaks (3.83, 1.43, 19.52 ppm; 4.92 A increased from 4.63 A): 1 out of 6 assignments used, quality = 1.00: HA GLU 54 + QB ALA 55 OK 100 100 100 100 4.8-4.9 5.0=93, 2117/2.1=79, 813/1707=61, 101/5.5=56...(11) QA GLY 128 - QB ALA 355 far 0 99 0 - 5.1-16.5 HD2 PRO 126 - QB ALA 355 far 0 98 0 - 5.5-17.1 HD3 PRO 98 - QB ALA 55 far 0 100 0 - 6.7-9.8 HD2 PRO 97 - QB ALA 55 far 0 95 0 - 7.5-9.3 HD3 PRO 58 - QB ALA 55 far 0 90 0 - 8.1-8.5 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 - 5.0-6.1 Violated in 20 structures by 1.61 A. Peak 2115 from c13no.peaks (2.01, 4.28, 53.77 ppm; 4.57 A): 1 out of 5 assignments used, quality = 0.99: QB GLU 54 + HA ALA 55 OK 99 100 100 99 4.0-4.2 808/2.9=79, 2.5/2117=66, 5.3=65, ~2113=42 HB3 GLU 60 - HA ALA 55 far 0 97 0 - 6.9-9.2 HB3 PRO 97 - HA ALA 55 far 0 83 0 - 7.2-10.4 HB2 GLU 113 - HA ALA 355 far 0 100 0 - 8.8-13.0 HB2 PRO 109 - HA ALA 355 far 0 73 0 - 8.8-13.1 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 6 assignments used, quality = 0.00: HB3 GLU 125 + HA ALA 355 far 5 95 5 - 4.4-15.4 HB2 ARG 124 + HA ALA 355 far 0 71 0 - 5.6-13.7 HG LEU 118 + HA ALA 355 far 0 96 0 - 6.8-9.8 HG LEU 122 + HA ALA 355 far 0 96 0 - 7.6-10.9 QB ALA 61 + HA ALA 55 far 0 60 0 - 7.9-10.7 HB3 GLU 113 + HA ALA 355 far 0 100 0 - 8.2-12.2 Violated in 19 structures by 1.32 A. Peak 2117 from c13no.peaks (3.83, 4.28, 53.77 ppm; 4.74 A): 1 out of 6 assignments used, quality = 1.00: HA GLU 54 + HA ALA 55 OK 100 100 100 100 4.5-4.6 2.5/2115=74, 2113/2.1=71, 5.4=69, 813/3.6=57...(9) HD2 PRO 126 - HA ALA 355 far 0 98 0 - 5.9-18.1 QA GLY 128 - HA ALA 355 far 0 99 0 - 6.2-18.2 HD3 PRO 58 - HA ALA 55 far 0 90 0 - 7.7-9.0 HD2 PRO 97 - HA ALA 55 far 0 95 0 - 8.2-10.6 HD3 PRO 98 - HA ALA 55 far 0 100 0 - 9.2-12.5 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 5 assignments used, quality = 0.53: H GLY 57 + HB THR 56 OK 53 63 90 94 2.2-4.3 4.4=81, 4.6/2119=44, 5.8/8150=25, 823/2103=13...(7) HE21 GLN 64 - HB THR 56 far 2 99 3 - 4.1-7.8 HE21 GLN 101 - HB THR 56 far 0 76 0 - 8.0-15.0 HE21 GLN 59 - HB THR 56 far 0 68 0 - 8.2-10.6 HE21 GLN 59 - HB THR 356 far 0 68 0 - 9.4-13.6 Violated in 1 structures by 0.01 A. Peak 2119 from c13no.peaks (7.73, 4.29, 69.72 ppm; 3.77 A): 1 out of 4 assignments used, quality = 0.86: H THR 56 + HB THR 56 OK 86 87 100 99 2.2-3.1 4.1=80, 1773/2.1=45, 3.6/8150=39, ~111=36...(12) H HIS 51 - HB THR 56 far 0 98 0 - 4.7-5.9 H ALA 117 - HB THR 356 far 0 68 0 - 5.4-6.8 H ALA 63 - HB THR 56 far 0 99 0 - 7.7-9.7 Violated in 0 structures by 0.00 A. Peak 2120 from c13no.peaks (8.47, 4.29, 69.72 ppm; 4.82 A): 1 out of 3 assignments used, quality = 0.81: H GLU 53 + HB THR 56 OK 81 83 100 98 1.4-4.8 4.0/2101=58, 61/44=54, 4.4/2103=47, 4.0/2102=38...(8) H GLN 59 - HB THR 56 far 0 78 0 - 7.4-9.4 H GLN 59 - HB THR 356 far 0 78 0 - 9.6-13.1 Violated in 0 structures by 0.00 A. Peak 2122 from c13no.peaks (7.64, 4.25, 63.14 ppm; 3.66 A): 1 out of 4 assignments used, quality = 0.81: H GLY 57 + HA THR 56 OK 81 81 100 100 2.9-3.6 3.6=100 HE21 GLN 64 - HA THR 56 far 0 92 0 - 5.4-7.3 HE21 GLN 59 - HA THR 56 far 0 85 0 - 7.4-9.7 H LEU 122 - HA THR 356 far 0 99 0 - 8.9-10.8 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 3 assignments used, quality = 1.00: H THR 56 + HA THR 56 OK 100 100 100 100 2.9-2.9 3.0=100 H HIS 51 - HA THR 56 far 0 100 0 - 6.7-8.4 H ALA 63 - HA THR 56 far 0 99 0 - 7.9-10.2 Violated in 0 structures by 0.00 A. Peak 2124 from c13no.peaks (7.59, 4.28, 53.77 ppm; 5.12 A increased from 4.82 A): 1 out of 2 assignments used, quality = 0.73: H GLY 57 + HA ALA 55 OK 73 81 95 95 3.6-5.2 8151/2.1=76, 6.8=42, 821/2117=33, 8.9/2115=19...(7) HE21 GLN 59 - HA ALA 55 far 0 76 0 - 9.2-11.4 Violated in 2 structures by 0.01 A. Peak 2125 from c13no.peaks (7.71, 4.28, 53.77 ppm; 3.95 A): 1 out of 2 assignments used, quality = 1.00: H THR 56 + HA ALA 55 OK 100 100 100 100 3.3-3.5 3.6=100 H HIS 51 - HA ALA 55 far 0 96 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 2126 from c13no.peaks (8.41, 4.28, 53.77 ppm; 3.97 A): 1 out of 2 assignments used, quality = 0.99: H ALA 55 + HA ALA 55 OK 99 99 100 100 2.9-2.9 2.9=100 H ASP 120 - HA ALA 355 far 0 90 0 - 4.5-7.0 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 6 assignments used, quality = 1.00: H GLY 57 + HA3 GLY 57 OK 100 100 100 100 2.3-2.5 2.9=100 HE21 GLN 59 - HA3 GLY 57 far 0 100 0 - 4.5-6.1 HE21 GLN 59 - HA3 GLY 357 far 0 100 0 - 6.4-10.8 H LEU 122 - HA3 GLY 357 far 0 60 0 - 7.0-8.3 H ALA 95 - HA3 GLY 57 far 0 100 0 - 9.2-11.0 HE21 GLN 101 - HA3 GLY 57 far 0 100 0 - 9.4-14.2 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 7 assignments used, quality = 0.99: H GLY 57 + HA2 GLY 57 OK 99 99 100 100 2.5-3.0 2.9=100 HE21 GLN 59 - HA2 GLY 57 far 17 100 18 - 3.4-5.4 HE21 GLN 64 - HA2 GLY 57 far 0 60 0 - 7.0-9.9 H LEU 122 - HA2 GLY 357 far 0 78 0 - 7.1-8.9 HE21 GLN 59 - HA2 GLY 357 far 0 100 0 - 7.2-11.1 H ALA 95 - HA2 GLY 357 far 0 98 0 - 9.1-10.6 H ALA 95 - HA2 GLY 57 far 0 98 0 - 9.2-11.0 Violated in 0 structures by 0.00 A. Peak 2129 from c13no.peaks (8.46, 4.21, 45.43 ppm; 5.14 A): 2 out of 4 assignments used, quality = 0.94: H GLU 53 + HA2 GLY 57 OK 85 95 93 97 3.8-5.2 2130/1.8=90, 2120/6.2=39, 159/2.9=34, 1775/5.7=20 H GLN 59 + HA2 GLY 57 OK 58 60 100 97 4.0-5.1 831=53, 5.6/2147=49, 834/3.7=45, 170/1.8=44...(10) H GLU 54 - HA2 GLY 57 far 0 73 0 - 6.6-7.7 H GLN 59 - HA2 GLY 357 far 0 60 0 - 6.9-9.7 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 = 0.70: H GLU 53 + HA3 GLY 57 OK 70 95 98 76 2.8-4.7 2129/1.8=40, 2120/6.2=32, 159/2.9=29, 1775/5.7=16 H GLN 59 - HA3 GLY 57 far 0 60 0 - 4.8-5.6 H GLU 54 - HA3 GLY 57 far 0 73 0 - 5.1-6.6 H GLN 59 - HA3 GLY 357 far 0 60 0 - 6.7-9.9 Violated in 1 structures by 0.00 A. Peak 2131 from c13no.peaks (0.97, 2.39, 33.13 ppm; 4.88 A increased from 4.11 A): 2 out of 3 assignments used, quality = 0.99: QG2 VAL 119 + HB2 PRO 58 OK 92 99 100 94 3.3-4.8 2140/1.8=54, 2.1/2133=48, 238/230=20, 2156/2155=20...(10) QG2 VAL 119 + HB2 PRO 358 OK 89 99 90 100 3.9-5.0 1758/3.0=82, 1760/3.0=79, 841/3.9=54, 8189/230=51...(15) HG LEU 65 - HB2 PRO 58 far 0 100 0 - 9.5-11.8 Violated in 0 structures by 0.00 A. Peak 2132 from c13no.peaks (1.25, 2.39, 33.13 ppm; 4.70 A increased from 4.18 A): 2 out of 2 assignments used, quality = 1.00: QB ALA 116 + HB2 PRO 358 OK 100 100 100 100 3.8-4.7 1621/2.3=87, 1625/2.3=75, 8135/3.9=70, ~8252=68...(23) QB ALA 116 + HB2 PRO 58 OK 41 100 45 91 4.0-5.8 176/168=65, 162/2170=24, 2138/1.8=24, 2138/124=18...(8) Violated in 0 structures by 0.00 A. Peak 2133 from c13no.peaks (1.09, 2.39, 33.13 ppm; 5.24 A increased from 4.66 A): 2 out of 4 assignments used, quality = 0.97: QG1 VAL 119 + HB2 PRO 58 OK 95 100 98 97 4.1-5.3 174/168=81, ~2140=43, 2.1/2131=43, 3973/2170=33...(7) QG1 VAL 119 + HB2 PRO 358 OK 40 100 40 100 4.3-6.4 ~1758=63, ~1760=60, ~2156=59, ~2145=55...(16) QG2 VAL 88 - HB2 PRO 58 far 0 85 0 - 9.4-11.7 QG2 VAL 88 - HB2 PRO 358 far 0 85 0 - 9.6-11.6 Violated in 0 structures by 0.00 A. Peak 2134 from c13no.peaks (3.82, 2.39, 33.13 ppm; 4.50 A): 2 out of 10 assignments used, quality = 1.00: HD3 PRO 58 + HB2 PRO 58 OK 100 100 100 100 3.9-4.0 3.0=100 HD3 PRO 58 + HB2 PRO 358 OK 80 100 80 100 3.9-4.8 2.3/122=45, 3.0/121=37, 2155=33, ~8255=29...(28) HD2 PRO 97 - HB2 PRO 58 poor 19 100 33 59 4.0-6.5 3423/230=31, 979/2.3=27, 2141/1.8=10, 3428/7.1=10 HD2 PRO 97 - HB2 PRO 358 far 0 100 0 - 6.4-8.2 HA GLU 54 - HB2 PRO 58 far 0 92 0 - 7.1-9.6 HA GLU 113 - HB2 PRO 358 far 0 87 0 - 8.1-9.9 HA GLU 113 - HB2 PRO 58 far 0 87 0 - 8.2-10.9 HA GLU 54 - HB2 PRO 358 far 0 92 0 - 8.6-10.9 HA3 GLY 94 - HB2 PRO 58 far 0 63 0 - 8.6-10.3 HD3 PRO 98 - HB2 PRO 58 far 0 85 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 2135 from c13no.peaks (4.10, 2.39, 33.13 ppm; 4.53 A): 2 out of 6 assignments used, quality = 0.99: HD2 PRO 58 + HB2 PRO 58 OK 97 97 100 100 3.0-3.9 3.0=100 HD2 PRO 58 + HB2 PRO 358 OK 53 97 55 100 3.0-5.0 2.3/122=45, 3.0/121=37, 1.8/2134=32, 2144=31...(27) HA TYR 52 - HB2 PRO 58 far 0 100 0 - 4.8-6.3 HA TYR 52 - HB2 PRO 358 far 0 100 0 - 7.0-8.9 HA ALA 63 - HB2 PRO 58 far 0 100 0 - 8.7-12.1 HA ALA 63 - HB2 PRO 358 far 0 100 0 - 9.1-12.7 Violated in 0 structures by 0.00 A. Peak 2136 from c13no.peaks (3.92, 2.39, 33.13 ppm; 4.32 A): 0 out of 5 assignments used, quality = 0.00: HA ALA 116 + HB2 PRO 58 far 0 100 0 - 5.1-6.0 HA ALA 116 + HB2 PRO 358 far 0 100 0 - 5.2-6.4 HD2 PRO 98 + HB2 PRO 58 far 0 65 0 - 9.2-11.8 HA ALA 115 + HB2 PRO 58 far 0 96 0 - 9.2-10.4 HA ALA 115 + HB2 PRO 358 far 0 96 0 - 9.9-11.2 Violated in 20 structures by 0.60 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; 4.59 A increased from 3.67 A): 2 out of 6 assignments used, quality = 0.99: QB ALA 116 + HB3 PRO 358 OK 99 99 100 100 3.6-4.6 1621/2.3=84, 1625/2.3=71, 8135/3.9=66, 1623/3.0=62...(21) QB ALA 116 + HB3 PRO 58 OK 43 99 60 72 3.8-6.1 162/2175=28, 2132/1.8=22, 2132/121=18, 850/848=13...(8) QG2 THR 56 - HB3 PRO 58 far 0 60 0 - 6.1-8.1 QG2 THR 56 - HB3 PRO 358 far 0 60 0 - 7.2-9.6 HG3 GLN 91 - HB3 PRO 358 far 0 71 0 - 9.1-13.8 HG3 GLN 91 - HB3 PRO 58 far 0 71 0 - 9.1-12.2 Violated in 0 structures by 0.00 A. Peak 2139 from c13no.peaks (1.10, 2.07, 33.13 ppm; 4.38 A): 0 out of 4 assignments used, quality = 0.00: QG1 VAL 119 + HB3 PRO 58 far 12 98 13 - 4.4-6.4 QG1 VAL 119 + HB3 PRO 358 far 5 98 5 - 4.3-6.3 QG2 VAL 88 + HB3 PRO 358 far 0 98 0 - 8.2-12.1 QG2 VAL 88 + HB3 PRO 58 far 0 98 0 - 8.3-12.2 Violated in 14 structures by 0.26 A. Peak 2140 from c13no.peaks (0.97, 2.07, 33.13 ppm; 4.05 A): 2 out of 4 assignments used, quality = 0.44: QG2 VAL 119 + HB3 PRO 58 OK 29 99 35 83 3.5-6.2 2131/1.8=28, ~2133=25, 250/245=24, 3977/2175=16...(13) QG2 VAL 119 + HB3 PRO 358 OK 22 99 23 99 3.6-5.6 1758/3.0=63, 1760/3.0=59, 841/3.9=37, 8188/2.3=31...(16) HG LEU 65 - HB3 PRO 58 far 0 100 0 - 8.6-12.1 HG LEU 65 - HB3 PRO 358 far 0 100 0 - 9.0-13.4 Violated in 9 structures by 0.10 A. Peak 2141 from c13no.peaks (3.82, 2.07, 33.13 ppm; 4.21 A): 2 out of 12 assignments used, quality = 1.00: HD3 PRO 58 + HB3 PRO 58 OK 100 100 100 100 3.9-4.0 3.0=100 HD3 PRO 58 + HB3 PRO 358 OK 35 100 35 99 3.8-5.7 2.3/8255=37, 3.0/121=34, ~122=28, 2134/1.8=28...(28) HD2 PRO 97 - HB3 PRO 58 poor 18 100 23 81 3.8-8.0 40/245=61, 979/2.3=24, 3423/2173=19, 3413/1747=11...(6) HD2 PRO 97 - HB3 PRO 358 far 0 100 0 - 6.7-7.9 HA GLU 113 - HB3 PRO 358 far 0 87 0 - 6.9-9.6 HA GLU 54 - HB3 PRO 58 far 0 92 0 - 7.1-10.3 HA GLU 113 - HB3 PRO 58 far 0 87 0 - 7.7-11.8 HA GLU 54 - HB3 PRO 358 far 0 92 0 - 8.4-11.7 HA3 GLY 94 - HB3 PRO 58 far 0 63 0 - 8.8-10.5 HD3 PRO 112 - HB3 PRO 358 far 0 97 0 - 8.9-13.7 HA3 GLY 94 - HB3 PRO 358 far 0 63 0 - 9.3-12.8 HD3 PRO 98 - HB3 PRO 58 far 0 85 0 - 9.7-13.3 Violated in 0 structures by 0.00 A. Peak 2142 from c13no.peaks (4.10, 2.07, 33.13 ppm; 4.23 A): 2 out of 6 assignments used, quality = 1.00: HD2 PRO 58 + HB3 PRO 58 OK 100 100 100 100 3.0-3.9 3.0=100 HD2 PRO 58 + HB3 PRO 358 OK 47 100 48 99 3.2-6.1 2.3/8255=38, 3.0/121=34, 2143=29, ~122=29...(26) HA TYR 52 - HB3 PRO 58 far 0 100 0 - 5.4-6.3 HA TYR 52 - HB3 PRO 358 far 0 100 0 - 6.8-8.8 HA ALA 63 - HB3 PRO 58 far 0 100 0 - 7.1-11.8 HA ALA 63 - HB3 PRO 358 far 0 100 0 - 7.9-12.8 Violated in 0 structures by 0.00 A. Peak 2143 from c13no.peaks (2.08, 4.09, 50.28 ppm; 4.14 A): 2 out of 11 assignments used, quality = 0.99: HB3 PRO 58 + HD2 PRO 58 OK 99 99 100 100 3.0-3.9 3.0=100 HB3 PRO 58 + HD2 PRO 358 OK 42 99 43 99 3.2-6.1 8255/2.3=37, 121/3.0=32, 2142=30, ~122=27...(28) QB GLN 59 - HD2 PRO 358 far 0 63 0 - 4.9-10.0 QB GLN 59 - HD2 PRO 58 far 0 63 0 - 5.5-6.5 HG3 PRO 97 - HD2 PRO 58 far 0 87 0 - 5.6-7.5 HG3 PRO 97 - HD2 PRO 358 far 0 87 0 - 7.4-9.2 HB2 PRO 112 - HD2 PRO 358 far 0 90 0 - 8.4-10.5 HB2 GLN 101 - HD2 PRO 358 far 0 71 0 - 8.6-10.0 HB2 GLU 125 - HD2 PRO 358 far 0 76 0 - 8.8-15.8 HB2 GLN 101 - HD2 PRO 58 far 0 71 0 - 8.9-10.1 HG3 GLN 101 - HD2 PRO 358 far 0 60 0 - 9.5-11.7 Violated in 0 structures by 0.00 A. Peak 2144 from c13no.peaks (2.40, 4.09, 50.28 ppm; 4.36 A): 2 out of 6 assignments used, quality = 1.00: HB2 PRO 58 + HD2 PRO 58 OK 100 100 100 100 3.0-3.9 3.0=100 HB2 PRO 58 + HD2 PRO 358 OK 47 100 48 100 3.0-5.0 122/2.3=43, 121/3.0=35, 2135=31, 2134/1.8=30...(28) HG2 GLU 60 - HD2 PRO 58 far 0 99 0 - 4.6-9.3 HG2 GLN 101 - HD2 PRO 358 far 0 73 0 - 9.0-10.5 HG2 GLU 60 - HD2 PRO 358 far 0 99 0 - 9.1-14.8 HG2 GLN 101 - HD2 PRO 58 far 0 73 0 - 9.4-11.2 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 2 assignments used, quality = 0.99: QG2 VAL 119 + HD2 PRO 358 OK 99 99 100 100 1.8-2.8 1760=98, 1758/1.8=91, 8189/48=64, 841/832=44...(14) QG2 VAL 119 - HD2 PRO 58 far 0 99 0 - 5.0-6.5 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 8 assignments used, quality = 1.00: HD3 PRO 58 + HD2 PRO 58 OK 100 100 100 100 1.8-1.8 1.8=100 HD2 PRO 97 - HD2 PRO 58 far 0 100 0 - 4.7-6.2 HA GLU 54 - HD2 PRO 58 far 0 92 0 - 5.4-6.7 HD3 PRO 58 - HD2 PRO 358 far 0 100 0 - 6.4-7.7 HD2 PRO 97 - HD2 PRO 358 far 0 100 0 - 6.5-8.4 HA GLU 113 - HD2 PRO 358 far 0 87 0 - 7.6-9.2 HA VAL 104 - HD2 PRO 358 far 0 85 0 - 9.8-12.0 HA GLU 54 - HD2 PRO 358 far 0 92 0 - 9.8-11.8 Violated in 0 structures by 0.00 A. Peak 2147 from c13no.peaks (4.22, 4.09, 50.28 ppm; 3.69 A): 1 out of 7 assignments used, quality = 0.89: HA2 GLY 57 + HD2 PRO 58 OK 89 90 100 98 2.8-3.4 3.7=96, 831/832=27, 845/846=22, ~821=8 HA ALA 117 - HD2 PRO 358 far 0 89 0 - 4.7-7.0 HA GLU 53 - HD2 PRO 58 far 0 98 0 - 6.1-7.5 HA GLU 60 - HD2 PRO 58 far 0 100 0 - 7.0-8.5 HA THR 56 - HD2 PRO 58 far 0 60 0 - 7.2-7.5 HA2 GLY 57 - HD2 PRO 358 far 0 90 0 - 8.6-9.4 HA GLU 60 - HD2 PRO 358 far 0 100 0 - 9.7-13.6 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: HA3 GLY 57 + HD2 PRO 58 OK 99 99 100 100 2.3-2.8 3.7=100 HA3 GLY 57 - HD2 PRO 358 far 0 99 0 - 8.1-8.9 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 PRO 58 - HD2 PRO 358 far 0 100 0 - 5.3-7.1 Violated in 0 structures by 0.00 A. Peak 2150 from c13no.peaks (4.10, 3.81, 50.28 ppm; 3.02 A): 1 out of 6 assignments used, quality = 1.00: HD2 PRO 58 + HD3 PRO 58 OK 100 100 100 100 1.8-1.8 1.8=100 HA TYR 52 - HD3 PRO 58 far 0 100 0 - 5.1-6.1 HD2 PRO 58 - HD3 PRO 358 far 0 100 0 - 6.4-7.7 HA GLU 114 - HD3 PRO 358 far 0 98 0 - 7.9-9.0 HA TYR 52 - HD3 PRO 358 far 0 100 0 - 8.7-10.1 HA ALA 63 - HD3 PRO 58 far 0 100 0 - 9.5-11.0 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: HA3 GLY 57 + HD3 PRO 58 OK 99 99 100 100 2.4-3.0 3.7=100 HA3 GLY 57 - HD3 PRO 358 far 0 99 0 - 8.5-9.7 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 PRO 58 - HD3 PRO 358 far 0 100 0 - 5.8-6.6 Violated in 0 structures by 0.00 A. Peak 2153 from c13no.peaks (2.09, 3.81, 50.28 ppm; 4.23 A increased from 3.56 A): 3 out of 10 assignments used, quality = 0.98: HB3 PRO 58 + HD3 PRO 58 OK 96 96 100 100 3.9-4.0 3.0=100 HB3 PRO 58 + HD3 PRO 358 OK 33 96 35 100 3.8-5.7 8255/2.3=38, 121/3.0=31, ~122=29, 1.8/2134=28...(30) QB GLN 59 + HD3 PRO 58 OK 25 76 33 99 4.0-5.5 3.2/834=61, 1620/1623=50, 3.9/866=42, ~832=38...(13) QB GLN 59 - HD3 PRO 358 far 0 76 0 - 5.1-9.8 HB2 PRO 112 - HD3 PRO 358 far 0 97 0 - 7.2-8.9 HG3 PRO 97 - HD3 PRO 58 far 0 95 0 - 7.3-8.9 HG3 PRO 97 - HD3 PRO 358 far 0 95 0 - 8.1-9.3 HB2 GLN 101 - HD3 PRO 358 far 0 57 0 - 8.1-9.1 QB GLU 114 - HD3 PRO 358 far 0 65 0 - 8.5-9.6 HG2 PRO 109 - HD3 PRO 358 far 0 85 0 - 9.2-10.8 Violated in 0 structures by 0.00 A. Peak 2154 from c13no.peaks (2.26, 3.81, 50.28 ppm; 3.48 A): 2 out of 9 assignments used, quality = 1.00: HG2 PRO 58 + HD3 PRO 58 OK 100 100 100 100 2.3-2.7 2.3=100 HB VAL 119 + HD3 PRO 358 OK 20 99 23 91 2.2-4.8 2.1/1758=54, ~1760=35, ~2145=30, ~606=15...(10) HG2 PRO 58 - HD3 PRO 358 far 0 100 0 - 5.2-6.0 QG GLU 54 - HD3 PRO 58 far 0 100 0 - 7.6-8.8 HG2 PRO 97 - HD3 PRO 358 far 0 83 0 - 8.1-9.1 HG2 PRO 97 - HD3 PRO 58 far 0 83 0 - 8.5-10.1 HB VAL 119 - HD3 PRO 58 far 0 99 0 - 8.6-9.9 HG3 GLU 114 - HD3 PRO 358 far 0 99 0 - 8.9-10.1 QG GLU 54 - HD3 PRO 358 far 0 100 0 - 9.9-12.5 Violated in 0 structures by 0.00 A. Peak 2155 from c13no.peaks (2.40, 3.81, 50.28 ppm; 4.27 A): 2 out of 6 assignments used, quality = 1.00: HB2 PRO 58 + HD3 PRO 58 OK 100 100 100 100 3.9-4.0 3.0=100 HB2 PRO 58 + HD3 PRO 358 OK 50 100 50 100 3.9-4.8 122/2.3=42, 121/3.0=34, 2134=34, ~8255=27...(29) HG2 GLU 60 - HD3 PRO 58 far 7 99 8 - 3.7-8.4 HG2 GLN 101 - HD3 PRO 358 far 0 73 0 - 8.2-9.4 HG2 GLU 60 - HD3 PRO 358 far 0 99 0 - 9.0-14.3 HG2 GLU 114 - HD3 PRO 358 far 0 99 0 - 9.5-11.6 Violated in 0 structures by 0.00 A. Peak 2156 from c13no.peaks (0.97, 3.81, 50.28 ppm; 4.18 A): 1 out of 2 assignments used, quality = 0.99: QG2 VAL 119 + HD3 PRO 358 OK 99 99 100 100 1.9-3.1 1758=92, 1760/1.8=78, 841/834=38, 8188/2.3=32...(16) QG2 VAL 119 - HD3 PRO 58 far 0 99 0 - 6.3-7.3 Violated in 0 structures by 0.00 A. Peak 2157 from c13no.peaks (3.82, 2.26, 27.95 ppm; 3.20 A): 2 out of 12 assignments used, quality = 1.00: HD3 PRO 58 + HG2 PRO 58 OK 100 100 100 100 2.3-2.7 2.3=100 HD2 PRO 40 + HG2 PRO 40 OK 58 58 100 100 2.3-3.0 2.3=100 HD2 PRO 97 - HG2 PRO 358 far 0 100 0 - 5.0-6.7 HD3 PRO 58 - HG2 PRO 358 far 0 100 0 - 5.2-6.0 HD2 PRO 97 - HG2 PRO 58 far 0 100 0 - 6.6-7.9 HA GLU 113 - HG2 PRO 358 far 0 87 0 - 7.1-9.3 HA GLU 54 - HG2 PRO 58 far 0 92 0 - 7.9-9.2 HA3 GLY 94 - HG2 PRO 358 far 0 63 0 - 8.8-10.2 HA GLU 54 - HG2 PRO 358 far 0 92 0 - 8.8-10.9 HA GLU 113 - HG2 PRO 58 far 0 87 0 - 9.3-11.5 HA VAL 104 - HG2 PRO 358 far 0 85 0 - 9.6-11.9 HD3 PRO 112 - HG2 PRO 358 far 0 97 0 - 9.9-12.1 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 7 assignments used, quality = 1.00: HD2 PRO 58 + HG2 PRO 58 OK 100 100 100 100 2.3-3.0 2.3=100 HD2 PRO 58 - HG2 PRO 358 far 0 100 0 - 4.5-5.4 HA TYR 52 - HG2 PRO 58 far 0 100 0 - 5.9-7.1 HA TYR 52 - HG2 PRO 358 far 0 100 0 - 6.5-7.8 HA ALA 63 - HG2 PRO 58 far 0 100 0 - 9.1-11.0 HA GLU 114 - HG2 PRO 358 far 0 98 0 - 9.6-11.0 HA ALA 63 - HG2 PRO 358 far 0 100 0 - 10.0-12.3 Violated in 0 structures by 0.00 A. Peak 2159 from c13no.peaks (4.60, 2.26, 27.95 ppm; 4.31 A): 2 out of 2 assignments used, quality = 1.00: HA PRO 58 + HG2 PRO 58 OK 99 99 100 100 3.9-4.0 3.8=100 HA PRO 58 + HG2 PRO 358 OK 95 99 98 99 3.3-4.3 2.3/122=43, 116/169=40, 2.3/126=37, 118/1.8=29...(20) Violated in 0 structures by 0.00 A. Peak 2160 from c13no.peaks (6.55, 3.81, 50.28 ppm; 5.17 A): 2 out of 2 assignments used, quality = 0.97: QE TYR 52 + HD3 PRO 58 OK 96 96 100 100 3.5-4.4 48/1.8=96, 2.2/2161=84, 46/3.6=76, 230/3.0=64...(16) QE TYR 52 + HD3 PRO 358 OK 36 96 40 95 4.3-7.0 2179/2.3=35, ~243=35, 2180/1.8=34, 240/1751=33...(9) Violated in 0 structures by 0.00 A. Peak 2161 from c13no.peaks (6.83, 3.81, 50.28 ppm; 4.74 A): 1 out of 2 assignments used, quality = 0.90: QD TYR 52 + HD3 PRO 58 OK 90 90 100 100 3.3-4.7 245/3.0=77, ~48=72, 42/3.6=65, 2.2/2160=47...(17) QD TYR 52 - HD3 PRO 358 far 16 90 18 - 4.3-6.4 Violated in 2 structures by 0.00 A. Peak 2162 from c13no.peaks (6.93, 3.81, 50.28 ppm; 5.10 A): 1 out of 6 assignments used, quality = 0.81: HE22 GLN 59 + HD3 PRO 58 OK 81 81 100 100 1.6-2.8 866=76, ~846=63, 1.7/843=61, 856/1623=49...(16) QD PHE 92 - HD3 PRO 358 far 0 89 0 - 6.0-7.0 HE22 GLN 59 - HD3 PRO 358 far 0 81 0 - 6.5-9.1 H LEU 96 - HD3 PRO 358 far 0 100 0 - 7.9-8.8 H LEU 96 - HD3 PRO 58 far 0 100 0 - 8.0-9.5 QD PHE 92 - HD3 PRO 58 far 0 89 0 - 8.3-9.6 Violated in 0 structures by 0.00 A. Peak 2163 from c13no.peaks (7.63, 3.81, 50.28 ppm; 4.99 A): 2 out of 8 assignments used, quality = 1.00: HE21 GLN 59 + HD3 PRO 58 OK 99 99 100 100 1.9-3.4 1.7/866=83, 846/1.8=77, 843=65, 163/834=61...(17) H GLY 57 + HD3 PRO 58 OK 97 97 100 100 4.5-4.8 4.8=100 HE21 GLN 59 - HD3 PRO 358 far 0 99 0 - 6.2-9.7 H LEU 122 - HD3 PRO 358 far 0 85 0 - 7.6-8.7 H ALA 95 - HD3 PRO 358 far 0 96 0 - 8.2-9.0 HE21 GLN 64 - HD3 PRO 58 far 0 68 0 - 8.9-10.7 H ALA 95 - HD3 PRO 58 far 0 96 0 - 9.0-10.8 HE21 GLN 101 - HD3 PRO 358 far 0 100 0 - 9.4-10.9 Violated in 0 structures by 0.00 A. Peak 2164 from c13no.peaks (8.51, 3.81, 50.28 ppm; 4.87 A): 2 out of 4 assignments used, quality = 0.99: H ALA 116 + HD3 PRO 358 OK 95 100 95 100 4.2-5.0 2.9/1623=66, ~1621=51, 975=47, ~8252=44...(17) H GLN 59 + HD3 PRO 58 OK 89 89 100 100 2.8-3.6 834=89, 2181/1.8=84, 836/2.3=57, 2166/2.3=51...(17) H GLN 59 - HD3 PRO 358 far 0 89 0 - 5.2-8.2 H GLN 101 - HD3 PRO 358 far 0 97 0 - 8.1-9.0 Violated in 0 structures by 0.00 A. Peak 2165 from c13no.peaks (6.91, 2.19, 27.95 ppm; 5.03 A): 3 out of 9 assignments used, quality = 1.00: HE22 GLN 59 + HG3 PRO 58 OK 99 100 100 100 1.5-3.4 866/2.3=81, ~843=65, ~846=56, 8254/2.3=38...(9) HZ PHE 92 + HG3 PRO 358 OK 50 87 58 99 1.3-5.5 169/1.8=85, ~157=63, ~156=36, 170/6.4=24...(12) QD PHE 92 + HG3 PRO 358 OK 32 99 35 92 4.3-7.9 ~157=63, ~156=36, ~2170=18, ~2175=17...(11) HE22 GLN 59 - HG3 PRO 358 far 15 100 15 - 4.6-7.5 HZ PHE 92 - HG3 PRO 58 far 0 87 0 - 5.4-7.4 H LEU 96 - HG3 PRO 358 far 0 71 0 - 6.3-8.4 H LEU 96 - HG3 PRO 58 far 0 71 0 - 7.7-9.4 QD PHE 92 - HG3 PRO 58 far 0 99 0 - 7.8-8.8 H LEU 96 - HG2 PRO 98 far 0 41 0 - 9.2-9.4 Violated in 0 structures by 0.00 A. Peak 2166 from c13no.peaks (8.50, 2.19, 27.95 ppm; 4.29 A): 2 out of 9 assignments used, quality = 1.00: H GLN 59 + HG3 PRO 58 OK 99 100 100 100 1.7-3.3 834/2.3=75, 832/2.3=71, 836/1.8=62, 5.0=61...(12) H GLN 59 + HG3 PRO 358 OK 48 100 63 77 3.6-6.8 836/1.8=30, 2172/2.3=27, 2176/2.3=26, 3.5/118=22...(6) H ALA 116 - HG3 PRO 358 far 7 97 8 - 4.2-7.1 H GLY 127 - HG2 PRO 398 far 0 67 0 - 6.2-23.6 H GLN 101 - HG2 PRO 98 far 0 68 0 - 6.2-6.6 H GLY 127 - HG2 PRO 98 far 0 67 0 - 6.7-24.0 H GLN 101 - HG3 PRO 358 far 0 100 0 - 7.5-9.0 H ALA 116 - HG3 PRO 58 far 0 97 0 - 8.5-9.9 H GLN 101 - HG3 PRO 58 far 0 100 0 - 9.0-12.4 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 6 assignments used, quality = 0.00: H GLU 54 + HG2 PRO 98 far 0 67 0 - 5.6-9.1 H GLU 53 + HG3 PRO 58 far 0 89 0 - 6.7-8.1 H GLU 53 + HG3 PRO 358 far 0 89 0 - 8.1-9.7 H GLU 53 + HG2 PRO 98 far 0 55 0 - 8.8-10.3 H GLU 54 + HG3 PRO 58 far 0 99 0 - 9.0-10.7 H GLU 54 + HG3 PRO 358 far 0 99 0 - 9.0-12.6 Violated in 20 structures by 1.49 A. Peak 2168 from c13no.peaks (6.55, 2.39, 33.13 ppm; 5.30 A): 2 out of 2 assignments used, quality = 1.00: QE TYR 52 + HB2 PRO 58 OK 97 97 100 100 1.8-4.1 46/2.3=94, 48/3.0=92, ~245=82, ~42=71...(18) QE TYR 52 + HB2 PRO 358 OK 92 97 98 97 2.4-5.4 2179/2.3=37, ~243=36, 2180/3.0=30, 2173/1.8=30...(13) Violated in 0 structures by 0.00 A. Peak 2169 from c13no.peaks (6.90, 2.39, 33.13 ppm; 4.81 A increased from 4.27 A): 4 out of 6 assignments used, quality = 0.97: HE22 GLN 59 + HB2 PRO 58 OK 86 98 88 100 3.1-4.9 866/3.0=67, 856/8262=59, ~843=52, ~846=45...(12) HE22 GLN 59 + HB2 PRO 358 OK 48 98 80 61 3.0-6.1 866/2134=19, ~848=15, 8254/1.8=14, 164/2172=13...(7) HZ PHE 92 + HB2 PRO 58 OK 47 95 50 100 2.8-5.7 168=94, 116/2.3=77, 2.2/2170=36, 174/2133=33...(10) HZ PHE 92 + HB2 PRO 358 OK 33 95 35 100 3.2-6.6 169/2.3=84, ~110=54, ~157=52, 2.2/156=51...(16) QD PHE 92 - HB2 PRO 358 far 0 95 0 - 5.8-8.5 QD PHE 92 - HB2 PRO 58 far 0 95 0 - 5.8-7.5 Violated in 0 structures by 0.00 A. Peak 2170 from c13no.peaks (7.06, 2.39, 33.13 ppm; 5.50 A increased from 4.87 A): 2 out of 3 assignments used, quality = 0.87: QE PHE 92 + HB2 PRO 58 OK 75 97 78 100 3.8-5.9 2.2/168=100, ~116=69, 2175/1.8=54, 3973/2133=44...(13) QE PHE 92 + HB2 PRO 358 OK 48 97 50 100 3.5-6.7 110/2.3=90, 157/2.3=89, ~169=74, 156=57...(19) HD2 HIS 51 - HB2 PRO 58 far 0 76 0 - 9.6-11.4 Violated in 0 structures by 0.00 A. Peak 2171 from c13no.peaks (7.90, 2.39, 33.13 ppm; 5.29 A): 0 out of 2 assignments used, quality = 0.00: H VAL 119 + HB2 PRO 58 far 0 100 0 - 7.4-8.5 H VAL 119 + HB2 PRO 358 far 0 100 0 - 7.6-8.8 Violated in 20 structures by 1.98 A. Peak 2172 from c13no.peaks (8.49, 2.39, 33.13 ppm; 4.89 A): 2 out of 6 assignments used, quality = 1.00: H GLN 59 + HB2 PRO 58 OK 100 100 100 100 1.8-3.8 3.9=100 H GLN 59 + HB2 PRO 358 OK 89 100 93 96 1.7-5.7 3.9/121=34, 2176/1.8=33, 2178/2.3=31, 5.0/122=29...(13) H ALA 116 - HB2 PRO 58 far 0 93 0 - 6.6-8.3 H ALA 116 - HB2 PRO 358 far 0 93 0 - 6.9-8.2 H GLN 101 - HB2 PRO 58 far 0 100 0 - 7.1-9.7 H GLN 101 - HB2 PRO 358 far 0 100 0 - 9.6-11.3 Violated in 0 structures by 0.00 A. Peak 2173 from c13no.peaks (6.56, 2.07, 33.13 ppm; 5.47 A): 2 out of 2 assignments used, quality = 0.97: QE TYR 52 + HB3 PRO 58 OK 92 92 100 100 1.7-4.3 46/2.3=90, 48/3.0=89, 2.2/245=89, ~42=75...(19) QE TYR 52 + HB3 PRO 358 OK 58 92 65 97 2.4-6.5 2168/1.8=41, 2179/2.3=38, ~243=38, 2180/3.0=32...(13) Violated in 0 structures by 0.00 A. Peak 2174 from c13no.peaks (6.91, 2.07, 33.13 ppm; 4.72 A increased from 4.20 A): 5 out of 8 assignments used, quality = 0.99: HE22 GLN 59 + HB3 PRO 58 OK 95 100 95 100 3.2-4.7 866/3.0=66, 856/8257=60, ~843=50, ~846=44...(14) HZ PHE 92 + HB3 PRO 58 OK 47 87 55 99 2.9-5.2 168/1.8=85, 116/2.3=69, 2.2/2175=39, ~2170=27...(10) HE22 GLN 59 + HB3 PRO 358 OK 42 100 63 67 2.6-6.1 1.7/848=19, 8260/1.8=19, 854=13, 164/2176=13...(8) QD PHE 92 + HB3 PRO 358 OK 33 99 35 96 4.1-8.7 ~110=52, ~157=51, ~156=36, 2.2/2175=21...(14) HZ PHE 92 + HB3 PRO 358 OK 30 87 35 100 1.9-6.4 169/2.3=76, ~110=52, ~157=51, ~156=36...(16) QD PHE 92 - HB3 PRO 58 far 0 99 0 - 5.8-7.3 H LEU 96 - HB3 PRO 58 far 0 71 0 - 5.9-7.9 H LEU 96 - HB3 PRO 358 far 0 71 0 - 7.0-9.8 Violated in 0 structures by 0.00 A. Peak 2175 from c13no.peaks (7.05, 2.07, 33.13 ppm; 5.39 A increased from 5.07 A): 2 out of 3 assignments used, quality = 0.97: QE PHE 92 + HB3 PRO 58 OK 94 99 95 100 4.0-5.3 ~168=83, ~116=67, 2170/1.8=48, 3977/2140=32...(13) QE PHE 92 + HB3 PRO 358 OK 52 99 53 100 1.8-6.8 110/2.3=91, 157/2.3=90, ~169=71, 156/1.8=58...(18) HD2 HIS 51 - HB3 PRO 58 far 0 87 0 - 9.7-11.4 Violated in 0 structures by 0.00 A. Peak 2176 from c13no.peaks (8.50, 2.07, 33.13 ppm; 4.32 A): 2 out of 6 assignments used, quality = 0.98: H GLN 59 + HB3 PRO 58 OK 96 96 100 100 1.9-3.4 3.9=100 H GLN 59 + HB3 PRO 358 OK 60 96 70 90 1.5-5.9 3.9/121=28, 2172/1.8=28, 836/2.3=26, 2166/2.3=23...(13) H ALA 116 - HB3 PRO 358 far 0 100 0 - 5.8-8.0 H ALA 116 - HB3 PRO 58 far 0 100 0 - 6.4-8.7 H GLN 101 - HB3 PRO 58 far 0 100 0 - 7.1-11.1 H GLN 101 - HB3 PRO 358 far 0 100 0 - 9.5-10.8 Violated in 0 structures by 0.00 A. Peak 2177 from c13no.peaks (8.43, 2.27, 27.95 ppm; 4.57 A): 0 out of 6 assignments used, quality = 0.00: H ARG 44 + HG2 PRO 40 far 0 100 0 - 6.0-6.7 H GLU 53 + HG2 PRO 58 far 0 79 0 - 6.7-8.2 H GLU 53 + HG2 PRO 358 far 0 79 0 - 7.7-9.4 H GLU 54 + HG2 PRO 58 far 0 96 0 - 9.5-10.5 H ALA 55 + HG2 PRO 58 far 0 64 0 - 9.8-10.4 H GLU 54 + HG2 PRO 358 far 0 96 0 - 9.9-11.5 Violated in 20 structures by 1.24 A. Peak 2178 from c13no.peaks (8.50, 2.27, 27.95 ppm; 4.30 A): 2 out of 5 assignments used, quality = 0.99: H GLN 59 + HG2 PRO 58 OK 98 98 100 100 1.7-3.5 834/2.3=75, 832/2.3=71, 5.0=62, 2166/1.8=52...(16) H GLN 59 + HG2 PRO 358 OK 58 98 65 90 3.1-6.1 3.9/122=30, 2172/2.3=27, 3.5/2159=27, 2176/2.3=27...(10) H ALA 116 - HG2 PRO 358 far 0 97 0 - 5.1-6.2 H GLN 101 - HG2 PRO 358 far 0 99 0 - 7.4-8.8 H ALA 116 - HG2 PRO 58 far 0 97 0 - 8.3-9.4 Violated in 0 structures by 0.00 A. Peak 2179 from c13no.peaks (6.55, 2.27, 27.95 ppm; 5.41 A): 2 out of 2 assignments used, quality = 1.00: QE TYR 52 + HG2 PRO 58 OK 96 96 100 100 2.9-4.5 48/2.3=97, 46/3.8=79, ~245=77, 230/2.3=72...(15) QE TYR 52 + HG2 PRO 358 OK 95 96 100 99 2.7-4.8 3485/8117=77, 2.2/243=44, 2168/2.3=38, 2180/2.3=34...(12) Violated in 0 structures by 0.00 A. Peak 2180 from c13no.peaks (6.56, 4.09, 50.28 ppm; 5.42 A): 2 out of 2 assignments used, quality = 0.98: QE TYR 52 + HD2 PRO 58 OK 92 92 100 100 1.9-3.2 48=84, 46/3.6=77, ~2161=69, ~245=68...(15) QE TYR 52 + HD2 PRO 358 OK 77 92 90 93 4.0-5.8 2179/2.3=38, ~243=37, 2168/3.0=34, 3974/1760=32...(9) Violated in 0 structures by 0.00 A. Peak 2181 from c13no.peaks (8.51, 4.09, 50.28 ppm; 4.62 A): 1 out of 6 assignments used, quality = 0.78: H GLN 59 + HD2 PRO 58 OK 78 78 100 100 3.9-4.3 832=78, 834/1.8=71, 836/2.3=48, 2166/2.3=41...(12) H GLN 59 - HD2 PRO 358 poor 20 78 25 - 4.6-8.3 H ALA 116 - HD2 PRO 358 far 0 99 0 - 5.9-6.8 H GLN 101 - HD2 PRO 358 far 0 92 0 - 8.4-9.8 H GLN 101 - HD2 PRO 58 far 0 92 0 - 8.9-10.5 H ALA 116 - HD2 PRO 58 far 0 99 0 - 9.7-11.4 Violated in 0 structures by 0.00 A. Peak 2182 from c13no.peaks (4.25, 3.83, 59.07 ppm; 4.57 A): 2 out of 4 assignments used, quality = 0.95: HA GLU 53 + HA GLU 54 OK 87 87 100 100 4.3-4.3 721/3.0=82, 5.4=62, 6.2/101=37, ~1343=35...(12) HA ALA 55 + HA GLU 54 OK 61 63 98 99 4.5-4.6 2.1/2113=67, 5.4=62, 3.6/813=53, ~808=44...(8) HA ALA 117 - HA GLU 354 far 7 97 8 - 3.6-7.5 HA THR 56 - HA GLU 54 far 0 100 0 - 6.3-7.1 Violated in 0 structures by 0.00 A. Peak 2183 from c13no.peaks (6.54, 3.83, 59.07 ppm; 3.74 A): 1 out of 2 assignments used, quality = 0.95: QE TYR 52 + HA GLU 54 OK 95 100 98 97 1.9-3.7 2190/101=51, 49=50, 2.2/2184=42, 2193/2.5=39...(11) QE TYR 52 - HA GLU 354 far 0 100 0 - 8.5-10.2 Violated in 1 structures by 0.01 A. Peak 2184 from c13no.peaks (6.82, 3.83, 59.07 ppm; 4.90 A increased from 4.61 A): 1 out of 2 assignments used, quality = 0.87: QD TYR 52 + HA GLU 54 OK 87 100 88 100 4.0-5.1 2.2/2183=95, 61/5.6=50, 2191/101=48, ~2193=47...(13) QD TYR 52 - HA GLU 354 far 0 100 0 - 9.7-11.2 Violated in 5 structures by 0.04 A. Peak 2185 from c13no.peaks (7.62, 3.83, 59.07 ppm; 4.95 A): 1 out of 5 assignments used, quality = 0.99: H GLY 57 + HA GLU 54 OK 99 100 100 99 3.6-4.7 821=73, 400/2183=56, 4.6/813=50, 8151/2113=40...(10) H LEU 122 - HA GLU 354 far 0 63 0 - 6.6-8.8 HE21 GLN 59 - HA GLU 354 far 0 100 0 - 8.5-13.4 HE21 GLN 59 - HA GLU 54 far 0 100 0 - 8.6-10.8 HE21 GLN 101 - HA GLU 54 far 0 100 0 - 9.8-13.6 Violated in 0 structures by 0.00 A. Peak 2186 from c13no.peaks (7.71, 3.83, 59.07 ppm; 4.93 A): 1 out of 1 assignment used, quality = 0.99: H THR 56 + HA GLU 54 OK 99 99 100 100 4.1-4.5 813=99, 154/3.6=75, 3.6/2117=63, 3.6/2113=60...(11) Violated in 0 structures by 0.00 A. Peak 2187 from c13no.peaks (8.43, 3.83, 59.07 ppm; 3.87 A): 2 out of 3 assignments used, quality = 0.99: H GLU 54 + HA GLU 54 OK 98 98 100 100 2.7-2.8 3.0=100 H ALA 55 + HA GLU 54 OK 63 63 100 100 3.3-3.5 3.6=100 H GLU 53 - HA GLU 54 far 0 83 0 - 4.8-5.5 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 12 assignments used, quality = 1.00: HA GLU 54 + QG GLU 54 OK 100 100 100 100 2.1-2.6 101=100, 3.0/2192=42, 2183/2190=32, 2113/5.5=15...(9) HD2 PRO 126 - QG GLU 354 far 2 98 3 - 2.8-14.3 HD2 PRO 97 - QG GLU 54 far 0 95 0 - 4.0-6.4 HA2 GLY 110 - HG3 GLU 114 far 0 94 0 - 4.9-6.4 HD3 PRO 98 - QG GLU 54 far 0 100 0 - 5.0-7.9 HD3 PRO 112 - HG3 GLU 114 far 0 69 0 - 5.0-7.0 QA GLY 128 - QG GLU 354 far 0 99 0 - 5.6-17.3 QA GLY 128 - QG GLU 54 far 0 99 0 - 6.9-20.6 HD2 PRO 126 - QG GLU 54 far 0 98 0 - 7.4-19.0 HD3 PRO 58 - QG GLU 54 far 0 90 0 - 7.6-8.8 HD3 PRO 58 - HG3 GLU 414 far 0 89 0 - 8.9-10.1 HD3 PRO 58 - QG GLU 354 far 0 90 0 - 9.9-12.5 Violated in 0 structures by 0.00 A. Peak 2189 from c13no.peaks (2.02, 2.26, 37.01 ppm; 2.41 A): 1 out of 7 assignments used, quality = 1.00: QB GLU 54 + QG GLU 54 OK 100 100 100 100 2.0-2.0 2.1=100 HB3 PRO 97 - QG GLU 54 far 0 96 0 - 2.6-5.3 QB GLU 99 - QG GLU 54 far 0 76 0 - 3.6-7.2 HB2 GLU 113 - HG3 GLU 114 far 0 98 0 - 3.7-6.1 HG LEU 93 - HG3 GLU 114 far 0 66 0 - 5.3-9.4 HB3 GLU 60 - HG3 GLU 414 far 0 85 0 - 5.7-9.1 HB3 GLU 60 - QG GLU 54 far 0 87 0 - 9.0-11.2 Violated in 0 structures by 0.00 A. Peak 2190 from c13no.peaks (6.54, 2.26, 37.01 ppm; 3.92 A): 1 out of 2 assignments used, quality = 0.89: QE TYR 52 + QG GLU 54 OK 89 100 93 97 2.6-4.0 2183/101=59, 231=45, 2193/2.1=44, 2.2/2191=36...(9) QE TYR 52 - QG GLU 354 far 0 100 0 - 8.3-10.2 Violated in 4 structures by 0.04 A. Peak 2191 from c13no.peaks (6.83, 2.26, 37.01 ppm; 5.48 A increased from 4.38 A): 1 out of 2 assignments used, quality = 0.90: QD TYR 52 + QG GLU 54 OK 90 90 100 100 4.5-5.4 2.2/2190=99, 2184/101=68, ~2193=64, ~2183=61...(13) QD TYR 52 - QG GLU 354 far 0 90 0 - 9.7-11.5 Violated in 1 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 = 0.92: H GLU 54 + QG GLU 54 OK 92 96 100 97 1.9-3.0 1344=82, 3.0/101=66, 721/6.2=21, 1343/7.3=13...(6) H ALA 55 - QG GLU 54 far 0 71 0 - 4.2-4.6 H GLU 53 - QG GLU 54 far 0 76 0 - 5.5-6.5 Violated in 0 structures by 0.00 A. Peak 2193 from c13no.peaks (6.55, 2.02, 30.20 ppm; 4.99 A): 1 out of 2 assignments used, quality = 0.94: QE TYR 52 + QB GLU 54 OK 94 99 95 100 4.0-4.9 2190/2.1=92, 2183/2.5=92, ~2184=50, ~2191=48...(10) QE TYR 52 - QB GLU 354 far 0 99 0 - 9.6-11.2 Violated in 2 structures by 0.03 A. Peak 2194 from c13no.peaks (8.43, 2.02, 30.20 ppm; 3.73 A): 2 out of 3 assignments used, quality = 0.99: H GLU 54 + QB GLU 54 OK 96 96 100 100 2.2-2.7 3.3=100 H ALA 55 + QB GLU 54 OK 68 71 100 96 2.7-3.3 4.0=78, 2.9/2115=43, ~2117=23, ~2113=22...(9) H GLU 53 - QB GLU 54 far 0 76 0 - 5.9-6.2 Violated in 0 structures by 0.00 A. Peak 2195 from c13no.peaks (0.29, 3.96, 60.16 ppm; 4.69 A): 2 out of 3 assignments used, quality = 0.98: QD2 LEU 62 + HA GLN 359 OK 95 100 95 100 2.0-4.8 8214=93, 8218/3.0=71, 8211/3.7=65, 2.1/2290=52...(25) QD2 LEU 62 + HA GLN 59 OK 70 100 70 100 2.2-5.2 4.4/2215=57, 2.1/2196=43, 5.1/2216=37, 8216/111=35...(25) HB3 ARG 44 - HA ARG 46 far 0 57 0 - 7.4-8.0 Violated in 0 structures by 0.00 A. Peak 2196 from c13no.peaks (0.49, 3.96, 60.16 ppm; 4.02 A): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 62 + HA GLN 359 OK 99 99 100 100 1.1-2.6 2.1/8214=80, 2290=54, 2305/3.0=41, 2276/3.7=35...(28) QD1 LEU 62 + HA GLN 59 OK 93 99 95 98 1.5-4.0 4.4/2215=43, 2290=41, 2260/8214=30, 5.1/2216=26...(25) Violated in 0 structures by 0.00 A. Peak 2197 from c13no.peaks (1.28, 3.96, 60.16 ppm; 4.45 A increased from 3.95 A): 1 out of 8 assignments used, quality = 0.60: QB ALA 116 + HA GLN 359 OK 60 60 100 100 3.2-4.4 2206/3.7=57, 1620/2.5=52, 2205/3.7=51, 8135/3.0=47...(25) QB ALA 116 - HA GLN 59 far 2 60 3 - 4.5-7.3 QG2 THR 56 - HA GLN 59 far 0 99 0 - 5.7-7.8 HG3 GLN 91 - HA GLN 359 far 0 100 0 - 6.9-9.4 QG2 THR 56 - HA GLN 359 far 0 99 0 - 6.9-10.8 HG3 GLN 91 - HA GLN 59 far 0 100 0 - 7.0-9.1 QG2 THR 56 - HA ARG 46 far 0 56 0 - 9.8-11.4 HG3 GLN 91 - HA ARG 46 far 0 58 0 - 9.8-11.2 Violated in 1 structures by 0.00 A. Peak 2198 from c13no.peaks (1.76, 3.96, 60.16 ppm; 4.56 A increased from 3.84 A): 3 out of 6 assignments used, quality = 0.98: HB2 LEU 62 + HA GLN 59 OK 88 99 90 99 2.2-5.1 883/2215=70, 1874=47, 1878/2216=40, 3.1/2196=35...(17) HB2 LEU 62 + HA GLN 359 OK 74 99 75 99 2.7-5.2 3.1/8214=77, 3.1/2290=43, 1874=37, ~8218=34...(15) HB2 LEU 45 + HA ARG 46 OK 23 57 40 100 4.3-5.1 665/2.9=84, ~667=52, ~1869=47, 685/5.8=42...(12) QB ARG 48 - HA ARG 46 far 0 37 0 - 4.8-5.6 HG LEU 89 - HA GLN 359 far 0 63 0 - 8.0-14.1 HG3 PRO 109 - HA GLN 359 far 0 97 0 - 8.8-13.6 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 7 assignments used, quality = 0.57: QD ARG 46 + HA ARG 46 OK 57 57 100 100 2.2-3.7 4.4=100 HB2 PHE 47 - HA ARG 46 far 0 36 0 - 6.1-6.3 HB2 PHE 50 - HA ARG 46 far 0 53 0 - 7.1-8.6 HB2 PHE 50 - HA GLN 59 far 0 97 0 - 7.3-9.0 HD3 PRO 97 - HA GLN 59 far 0 95 0 - 7.7-11.2 HB2 PHE 50 - HA GLN 359 far 0 97 0 - 8.6-10.1 HD3 PRO 97 - HA GLN 359 far 0 95 0 - 9.0-10.3 Violated in 0 structures by 0.00 A. Peak 2200 from c13no.peaks (2.44, 2.11, 27.41 ppm; 3.04 A): 1 out of 6 assignments used, quality = 1.00: HG3 GLN 59 + QB GLN 59 OK 100 100 100 100 2.1-2.5 2.5=100 HG3 GLN 59 - QB GLN 359 far 0 100 0 - 3.5-7.0 HG2 GLU 113 - QB GLN 359 far 0 83 0 - 4.1-8.1 HG2 GLU 113 - QB GLN 59 far 0 83 0 - 7.5-13.0 QG GLN 107 - QB GLN 359 far 0 99 0 - 8.1-13.4 QB GLU 90 - QB GLN 359 far 0 68 0 - 8.6-10.5 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 15 assignments used, quality = 1.00: QB GLN 59 + HG2 GLN 59 OK 100 100 100 100 2.1-2.5 2.5=100 HB2 PRO 112 - HG2 GLN 359 far 14 95 15 - 2.0-7.6 QB GLN 59 - HG2 GLN 359 far 0 100 0 - 3.7-7.3 HB2 GLU 60 - HG2 GLN 59 far 0 92 0 - 4.3-7.8 HG2 PRO 109 - HG2 GLN 359 far 0 100 0 - 5.4-11.2 HB2 GLU 60 - HG2 GLN 359 far 0 92 0 - 5.6-10.4 QB GLU 114 - HG2 GLN 359 far 0 100 0 - 6.1-11.2 HB2 LEU 118 - HG2 GLN 359 far 0 97 0 - 6.8-10.5 HB2 PRO 112 - HG2 GLN 59 far 0 95 0 - 7.3-11.1 HG3 PRO 97 - HG2 GLN 359 far 0 97 0 - 7.7-12.2 QG GLU 90 - HG2 GLN 359 far 0 60 0 - 8.2-14.0 HG3 PRO 97 - HG2 GLN 59 far 0 97 0 - 9.1-14.7 QB GLU 67 - HG2 GLN 59 far 0 97 0 - 9.3-14.9 QB GLN 105 - HG2 GLN 359 far 0 90 0 - 9.6-12.9 QB GLU 85 - HG2 GLN 359 far 0 96 0 - 9.9-16.1 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 11 assignments used, quality = 1.00: QB GLN 59 + HG3 GLN 59 OK 100 100 100 100 2.1-2.5 2.5=100 HB2 PRO 112 - HG3 GLN 359 far 0 95 0 - 3.0-7.1 QB GLN 59 - HG3 GLN 359 far 0 100 0 - 3.5-7.0 HB2 GLU 60 - HG3 GLN 359 far 0 92 0 - 5.5-9.3 HB2 GLU 60 - HG3 GLN 59 far 0 92 0 - 5.9-7.4 HG2 PRO 109 - HG3 GLN 359 far 0 100 0 - 6.8-11.3 HB2 PRO 112 - HG3 GLN 59 far 0 95 0 - 7.1-9.8 QB GLU 114 - HG3 GLN 359 far 0 100 0 - 7.5-11.2 HG3 PRO 97 - HG3 GLN 359 far 0 97 0 - 7.5-11.0 HB2 LEU 118 - HG3 GLN 359 far 0 97 0 - 7.7-10.8 QG GLU 90 - HG3 GLN 359 far 0 60 0 - 9.1-14.0 Violated in 0 structures by 0.00 A. Peak 2203 from c13no.peaks (3.96, 2.45, 34.10 ppm; 3.85 A increased from 3.42 A): 2 out of 7 assignments used, quality = 0.95: HA GLN 59 + HG3 GLN 59 OK 92 100 93 100 2.1-4.2 3.7=100 HA GLN 59 + HG3 GLN 359 OK 41 100 53 78 2.1-5.8 2215/880=29, 1316=29, 2195/8211=15, 130/2.5=12...(11) HA PRO 112 - HG3 GLN 359 poor 12 85 35 39 1.6-7.4 3745/2207=16, 2204/1.8=10, 484/2.5=9, 867/3.5=6...(6) HA ALA 115 - HG3 GLN 359 far 0 73 0 - 6.0-9.2 HA LEU 89 - HG3 GLN 359 far 0 71 0 - 6.3-10.9 HA PRO 112 - HG3 GLN 59 far 0 85 0 - 7.0-11.3 HA GLN 91 - HG3 GLN 359 far 0 98 0 - 8.5-11.6 Violated in 0 structures by 0.00 A. Peak 2204 from c13no.peaks (3.96, 2.50, 34.10 ppm; 4.23 A increased from 3.56 A): 2 out of 11 assignments used, quality = 0.98: HA GLN 59 + HG2 GLN 59 OK 97 97 100 100 2.9-4.2 3.7=100 HA PRO 112 + HG2 GLN 359 OK 21 93 35 64 1.3-8.0 3746/2267=24, 3745/2208=22, 3805/2223=15, 484/2.5=11...(8) HA GLN 59 - HG2 GLN 359 poor 19 97 28 71 2.3-6.1 1316/1.8=25, 129=15, 2290/2276=15, 130/2.5=13...(10) HA PHE 92 - HG2 GLN 359 far 2 65 3 - 4.3-7.0 HA ALA 115 - HG2 GLN 359 far 0 60 0 - 4.5-9.0 HB3 SER 111 - HG2 GLN 359 far 0 63 0 - 5.1-13.2 HA LEU 89 - HG2 GLN 359 far 0 57 0 - 5.6-10.8 HA PRO 112 - HG2 GLN 59 far 0 93 0 - 7.8-12.7 HA GLN 91 - HG2 GLN 359 far 0 100 0 - 8.0-11.9 HA PHE 92 - HG2 GLN 59 far 0 65 0 - 8.2-11.1 HA GLN 105 - HG2 GLN 359 far 0 99 0 - 9.1-13.7 Violated in 0 structures by 0.00 A. Peak 2205 from c13no.peaks (1.27, 2.45, 34.10 ppm; 4.52 A increased from 4.01 A): 1 out of 6 assignments used, quality = 0.81: QB ALA 116 + HG3 GLN 359 OK 81 85 95 100 3.3-4.7 2206/1.8=88, 1620/2.5=75, 850/3.5=68, 856/3.5=66...(27) QB ALA 116 - HG3 GLN 59 far 11 85 13 - 4.1-7.4 QG2 THR 56 - HG3 GLN 359 far 0 89 0 - 5.4-10.2 HG3 GLN 91 - HG3 GLN 359 far 0 95 0 - 6.4-9.5 QG2 THR 56 - HG3 GLN 59 far 0 89 0 - 6.8-9.3 HG3 GLN 91 - HG3 GLN 59 far 0 95 0 - 9.8-11.8 Violated in 3 structures by 0.01 A. Peak 2206 from c13no.peaks (1.27, 2.50, 34.10 ppm; 4.09 A): 1 out of 6 assignments used, quality = 0.78: QB ALA 116 + HG2 GLN 359 OK 78 85 93 100 1.9-4.5 1620/2.5=67, 2205/1.8=65, 850/3.5=58, 856/3.5=56...(26) QB ALA 116 - HG2 GLN 59 far 0 85 0 - 4.5-8.8 QG2 THR 56 - HG2 GLN 359 far 0 89 0 - 5.8-11.3 QG2 THR 56 - HG2 GLN 59 far 0 89 0 - 5.9-8.8 HG3 GLN 91 - HG2 GLN 359 far 0 95 0 - 6.3-9.6 HG3 GLN 91 - HG2 GLN 59 far 0 95 0 - 9.7-12.3 Violated in 3 structures by 0.03 A. Peak 2207 from c13no.peaks (0.51, 2.45, 34.10 ppm; 4.65 A): 2 out of 2 assignments used, quality = 0.82: QD1 LEU 62 + HG3 GLN 359 OK 68 68 100 100 1.9-4.0 2.1/8211=86, 2208/1.8=50, 852/3.5=46, 4.4/880=42...(17) QD1 LEU 62 + HG3 GLN 59 OK 42 68 75 83 3.4-4.8 2208/1.8=25, 2269/8211=22, 2290/3.7=22, 889/880=21...(10) Violated in 0 structures by 0.00 A. Peak 2208 from c13no.peaks (0.51, 2.50, 34.10 ppm; 4.82 A): 2 out of 2 assignments used, quality = 0.79: QD1 LEU 62 + HG2 GLN 359 OK 68 68 100 100 2.5-4.2 ~8211=67, 2207/1.8=51, 852/3.5=49, 2.1/2267=47...(17) QD1 LEU 62 + HG2 GLN 59 OK 33 68 60 82 3.6-6.0 2207/1.8=32, 2290/3.7=23, 842/835=18, 2275/2.5=15...(10) Violated in 0 structures by 0.00 A. Peak 2209 from c13no.peaks (8.49, 3.96, 60.16 ppm; 3.76 A): 2 out of 7 assignments used, quality = 1.00: H GLN 59 + HA GLN 59 OK 100 100 100 100 2.6-2.8 2.9=100 H GLN 59 + HA GLN 359 OK 32 100 43 76 2.8-5.9 833=18, 2172/5.0=12, 2176/5.0=11, 837/130=10...(18) H ALA 116 - HA GLN 359 far 0 96 0 - 4.0-7.2 H ALA 116 - HA GLN 59 far 0 96 0 - 6.6-10.1 H LEU 89 - HA GLN 359 far 0 93 0 - 7.3-11.3 H LEU 68 - HA ARG 46 far 0 43 0 - 8.5-9.9 H LEU 89 - HA GLN 59 far 0 93 0 - 9.1-11.8 Violated in 0 structures by 0.00 A. Peak 2210 from c13no.peaks (8.57, 3.96, 60.16 ppm; 4.04 A): 1 out of 3 assignments used, quality = 0.99: H GLU 60 + HA GLN 59 OK 99 99 100 100 3.4-3.6 3.6=100 H GLU 60 - HA GLN 359 far 0 99 0 - 4.3-7.3 H CYS 69 - HA ARG 46 far 0 47 0 - 8.6-10.2 Violated in 0 structures by 0.00 A. Peak 2211 from c13no.peaks (8.50, 2.11, 27.41 ppm; 3.41 A): 2 out of 7 assignments used, quality = 0.98: H GLN 59 + QB GLN 59 OK 97 97 100 100 2.3-2.9 3.2=100 H ALA 116 + QB GLN 359 OK 36 99 38 96 1.0-5.4 976=40, 2.9/1620=30, ~2206=21, ~2197=20...(24) H GLN 59 - QB GLN 359 far 17 97 18 - 3.2-6.8 H LEU 89 - QB GLN 359 far 0 99 0 - 6.3-8.8 H ALA 116 - QB GLN 59 far 0 99 0 - 6.4-11.1 H GLN 101 - QB GLN 359 far 0 100 0 - 8.6-9.9 H LEU 89 - QB GLN 59 far 0 99 0 - 8.8-12.6 Violated in 0 structures by 0.00 A. Peak 2212 from c13no.peaks (8.58, 2.11, 27.41 ppm; 3.51 A): 1 out of 3 assignments used, quality = 0.91: H GLU 60 + QB GLN 59 OK 91 100 95 95 2.0-3.5 4.0=66, 4.7/837=34, 862/6.0=19, 2224/2.5=18...(14) H GLU 60 - QB GLN 359 far 0 100 0 - 4.0-8.3 H GLN 105 - QB GLN 359 far 0 100 0 - 9.3-12.3 Violated in 3 structures by 0.02 A. Peak 2213 from c13no.peaks (7.78, 2.11, 27.41 ppm; 5.34 A increased from 5.02 A): 3 out of 6 assignments used, quality = 0.99: H ALA 61 + QB GLN 59 OK 98 98 100 100 3.9-5.4 174/2212=90, 162/3.2=58, 6.5=56, 872/5.4=49...(13) H ALA 61 + QB GLN 359 OK 38 98 65 59 2.7-8.7 177/2214=27, 8217/8210=19, 6.7/2275=15, 891=8...(6) H ALA 117 + QB GLN 359 OK 27 83 35 94 3.5-7.5 1659/1620=53, 631/976=38, 1292/5.6=32, 1290/6.5=30...(10) H GLY 94 - QB GLN 359 far 0 100 0 - 5.7-7.5 H ALA 117 - QB GLN 59 far 0 83 0 - 7.9-12.7 H GLY 94 - QB GLN 59 far 0 100 0 - 8.3-11.6 Violated in 0 structures by 0.00 A. Peak 2214 from c13no.peaks (8.12, 2.11, 27.41 ppm; 5.01 A): 2 out of 6 assignments used, quality = 0.99: H LEU 62 + QB GLN 59 OK 97 100 98 100 4.0-5.1 2215/2.5=87, 175/2212=62, 161/3.2=56, 881=49...(16) H LEU 62 + QB GLN 359 OK 60 100 65 92 2.3-6.9 880/2.5=67, 881=30, 4.4/2275=25, 4.4/8210=21...(12) H LEU 93 - QB GLN 359 far 17 98 18 - 4.6-6.7 H GLN 64 - QB GLN 59 far 10 100 10 - 4.4-7.8 H GLN 64 - QB GLN 359 far 0 100 0 - 6.5-11.2 H LEU 93 - QB GLN 59 far 0 98 0 - 7.6-12.0 Violated in 0 structures by 0.00 A. Peak 2215 from c13no.peaks (8.12, 3.96, 60.16 ppm; 4.05 A): 1 out of 7 assignments used, quality = 1.00: H LEU 62 + HA GLN 59 OK 100 100 100 100 2.9-3.7 877=80, 175/3.6=41, 176/2216=36, 161/2.9=35...(19) H LEU 62 - HA GLN 359 far 5 100 5 - 3.7-5.8 H GLN 64 - HA GLN 59 far 0 97 0 - 4.6-8.5 H LEU 45 - HA ARG 46 far 0 55 0 - 5.4-5.5 H LEU 93 - HA GLN 359 far 0 92 0 - 5.6-9.8 H LEU 93 - HA GLN 59 far 0 92 0 - 6.9-10.9 H GLN 64 - HA GLN 359 far 0 97 0 - 7.6-10.5 Violated in 0 structures by 0.00 A. Peak 2216 from c13no.peaks (7.74, 3.96, 60.16 ppm; 5.34 A increased from 4.50 A): 1 out of 9 assignments used, quality = 0.74: H ALA 63 + HA GLN 59 OK 74 90 83 99 2.9-5.9 176/2215=82, 389/5.4=53, 178/6.8=37, 2311/8214=31...(12) H ALA 63 - HA GLN 359 far 7 90 8 - 5.1-7.9 H ALA 117 - HA GLN 359 far 0 90 0 - 6.3-8.8 H HIS 51 - HA GLN 59 far 0 85 0 - 8.0-9.4 H HIS 51 - HA ARG 46 far 0 43 0 - 8.6-9.7 H ALA 117 - HA GLN 59 far 0 90 0 - 8.8-12.1 H GLU 90 - HA GLN 359 far 0 100 0 - 9.0-13.1 H HIS 51 - HA GLN 359 far 0 85 0 - 9.6-11.6 H THR 56 - HA GLN 59 far 0 63 0 - 9.6-10.9 Violated in 3 structures by 0.05 A. Peak 2217 from c13no.peaks (6.90, 2.45, 34.10 ppm; 4.59 A): 3 out of 7 assignments used, quality = 1.00: HE22 GLN 59 + HG3 GLN 59 OK 98 98 100 100 2.4-3.7 3.5=100 HZ PHE 92 + HG3 GLN 359 OK 83 95 100 88 2.4-4.3 176/2205=53, 170/2.5=50, ~159=21, 169/7.7=20...(9) QD PHE 92 + HG3 GLN 359 OK 46 95 58 85 2.1-5.1 147/8211=59, 152/2.5=24, ~159=21, 186/880=12...(10) HE22 GLN 59 - HG3 GLN 359 far 7 98 8 - 4.2-8.8 HZ PHE 92 - HG3 GLN 59 far 2 95 3 - 4.6-8.7 QD PHE 92 - HG3 GLN 59 far 0 95 0 - 5.6-7.9 H PHE 50 - HG3 GLN 359 far 0 97 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 2218 from c13no.peaks (7.63, 2.45, 34.10 ppm; 4.24 A increased from 3.99 A): 1 out of 9 assignments used, quality = 0.95: HE21 GLN 59 + HG3 GLN 59 OK 95 95 100 100 2.5-4.1 3.5=100 H ALA 95 - HG3 GLN 359 far 9 89 10 - 4.2-6.0 HE21 GLN 59 - HG3 GLN 359 far 0 95 0 - 5.6-9.3 HE21 GLN 101 - HG3 GLN 359 far 0 97 0 - 6.9-9.8 H GLY 57 - HG3 GLN 359 far 0 92 0 - 7.1-11.3 H ALA 95 - HG3 GLN 59 far 0 89 0 - 8.1-10.8 H GLY 57 - HG3 GLN 59 far 0 92 0 - 8.4-9.9 HE21 GLN 64 - HG3 GLN 59 far 0 81 0 - 8.7-12.1 HE21 GLN 64 - HG3 GLN 359 far 0 81 0 - 9.5-12.8 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 6 assignments used, quality = 0.75: H GLN 59 + HG3 GLN 59 OK 75 78 100 96 1.5-3.3 837/2.5=61, 835/1.8=50, 4.9=43, 163/3.5=30...(11) H ALA 116 - HG3 GLN 359 poor 20 99 20 - 3.5-6.4 H GLN 59 - HG3 GLN 359 poor 14 78 30 61 2.3-6.2 2.9/1316=16, 161/880=15, 2209/3.7=8, ~129=5...(15) H ALA 116 - HG3 GLN 59 far 0 99 0 - 7.2-10.9 H LEU 89 - HG3 GLN 359 far 0 100 0 - 7.9-12.3 H GLN 101 - HG3 GLN 359 far 0 92 0 - 8.3-9.8 Violated in 0 structures by 0.00 A. Peak 2220 from c13no.peaks (8.60, 2.45, 34.10 ppm; 5.17 A increased from 4.14 A): 1 out of 2 assignments used, quality = 0.87: H GLU 60 + HG3 GLN 59 OK 87 87 100 100 4.0-5.1 4.9=100 H GLU 60 - HG3 GLN 359 poor 15 87 28 64 3.7-7.6 175/880=47, 3.6/1316=24, 4.7/2219=11 Violated in 0 structures by 0.00 A. Peak 2221 from c13no.peaks (6.90, 2.50, 34.10 ppm; 4.48 A): 3 out of 7 assignments used, quality = 1.00: HE22 GLN 59 + HG2 GLN 59 OK 98 98 100 100 2.1-3.6 3.5=100 HZ PHE 92 + HG2 GLN 359 OK 83 95 100 88 1.5-4.4 176/2206=56, 170/2.5=49, ~159=21, 169/7.7=18...(8) QD PHE 92 + HG2 GLN 359 OK 47 95 68 74 2.5-5.5 147/2267=30, 152/2.5=24, ~159=21, 164/835=10...(11) HZ PHE 92 - HG2 GLN 59 far 17 95 18 - 3.8-10.4 HE22 GLN 59 - HG2 GLN 359 far 2 98 3 - 3.9-10.5 QD PHE 92 - HG2 GLN 59 far 0 95 0 - 5.6-9.2 H PHE 50 - HG2 GLN 359 far 0 97 0 - 9.3-12.2 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 9 assignments used, quality = 0.95: HE21 GLN 59 + HG2 GLN 59 OK 95 95 100 100 2.1-4.1 3.5=100 H ALA 95 - HG2 GLN 359 far 16 89 18 - 3.8-6.3 HE21 GLN 59 - HG2 GLN 359 far 0 95 0 - 5.2-11.0 HE21 GLN 101 - HG2 GLN 359 far 0 97 0 - 6.5-10.0 H GLY 57 - HG2 GLN 359 far 0 92 0 - 7.3-12.9 H GLY 57 - HG2 GLN 59 far 0 92 0 - 7.5-9.9 H ALA 95 - HG2 GLN 59 far 0 89 0 - 8.1-12.2 HE21 GLN 64 - HG2 GLN 59 far 0 81 0 - 8.3-12.0 HE21 GLN 64 - HG2 GLN 359 far 0 81 0 - 9.1-13.9 Violated in 0 structures by 0.00 A. Peak 2223 from c13no.peaks (8.52, 2.50, 34.10 ppm; 4.04 A increased from 3.80 A): 2 out of 6 assignments used, quality = 0.75: H GLN 59 + HG2 GLN 59 OK 60 63 98 98 1.2-4.0 2219/1.8=69, 4.9=55, 837/2.5=54, 4.7/2224=33...(11) H ALA 116 + HG2 GLN 359 OK 38 96 40 99 2.7-6.3 2.9/2206=59, ~2205=36, ~1620=35, 976/2.5=34...(23) H GLN 59 - HG2 GLN 359 far 9 63 15 - 2.0-7.7 H LEU 89 - HG2 GLN 359 far 0 97 0 - 6.7-12.2 H ALA 116 - HG2 GLN 59 far 0 96 0 - 7.5-12.6 H GLN 101 - HG2 GLN 359 far 0 81 0 - 7.9-10.3 Violated in 0 structures by 0.00 A. Peak 2224 from c13no.peaks (8.60, 2.50, 34.10 ppm; 4.84 A increased from 4.31 A): 1 out of 5 assignments used, quality = 0.66: H GLU 60 + HG2 GLN 59 OK 66 73 90 100 2.6-5.2 4.9=98, 4.7/835=50, 2212/2.5=48, 2250/7.2=30...(9) H GLU 60 - HG2 GLN 359 far 9 73 13 - 4.4-8.8 H LEU 65 - HG2 GLN 359 far 0 68 0 - 8.3-11.2 H LEU 65 - HG2 GLN 59 far 0 68 0 - 9.0-12.0 H GLN 105 - HG2 GLN 359 far 0 71 0 - 9.3-12.5 Violated in 3 structures by 0.02 A. Peak 2225 from c13no.peaks (1.56, 4.22, 59.32 ppm; 3.27 A): 1 out of 7 assignments used, quality = 0.63: QB ALA 63 + HA GLU 60 OK 63 97 100 65 1.9-3.3 900/389=39, 863/3.0=26, 911/2247=12, 5.9/2247=8 QB ALA 63 - HA GLU 67 far 0 86 0 - 6.3-8.4 QB ALA 63 - HA GLU 360 far 0 97 0 - 7.6-11.0 QG ARG 74 - HA GLU 67 far 0 54 0 - 8.4-10.8 HB2 LEU 96 - HA GLU 360 far 0 92 0 - 8.8-12.4 Violated in 1 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): 2 out of 9 assignments used, quality = 0.95: HA GLU 60 + HG3 GLU 60 OK 91 98 93 100 2.3-4.3 3.7=100 HA THR 56 + HG3 GLU 60 OK 48 81 60 99 2.2-5.6 3.2/2229=55, 3.0/2105=47, 3.6/824=38, ~2231=34...(15) HA2 GLY 57 - HG3 GLU 60 far 9 73 13 - 2.7-6.5 HA ALA 117 - HG3 GLU 360 far 0 98 0 - 4.1-6.8 HA GLU 53 - QG GLU 99 far 0 90 0 - 5.2-7.0 HA GLU 53 - HG3 GLU 60 far 0 100 0 - 6.3-9.2 HA2 GLY 57 - QG GLU 99 far 0 60 0 - 9.3-10.5 HA2 GLY 57 - QG GLU 399 far 0 60 0 - 9.4-11.1 HA ALA 117 - QG GLU 399 far 0 86 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 2227 from c13no.peaks (4.23, 2.41, 36.69 ppm; 3.80 A increased from 3.38 A): 1 out of 5 assignments used, quality = 0.85: HA GLU 60 + HG2 GLU 60 OK 85 100 85 100 2.1-4.0 3.7=100 HA THR 56 - HG2 GLU 60 far 10 65 15 - 2.3-5.5 HA2 GLY 57 - HG2 GLU 60 far 7 87 8 - 2.7-7.2 HA ALA 117 - HG2 GLU 360 far 0 92 0 - 5.1-7.2 HA GLU 53 - HG2 GLU 60 far 0 99 0 - 6.6-9.3 Violated in 3 structures by 0.03 A. Peak 2228 from c13no.peaks (4.23, 2.00, 29.34 ppm; 3.24 A): 1 out of 6 assignments used, quality = 1.00: HA GLU 60 + HB3 GLU 60 OK 100 100 100 100 2.2-3.0 3.0=100 HA2 GLY 57 - HB3 GLU 60 poor 17 87 20 - 2.9-5.6 HA THR 56 - HB3 GLU 60 far 3 65 5 - 3.1-5.6 HA ALA 117 - HB3 GLU 360 far 0 92 0 - 4.0-6.3 HA GLU 67 - HB2 GLU 381 far 0 88 0 - 4.9-8.5 HA GLU 53 - HB3 GLU 60 far 0 99 0 - 6.6-9.6 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 5 assignments used, quality = 0.97: QG2 THR 56 + HG3 GLU 60 OK 97 97 100 100 1.6-3.0 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 - 7.3-11.1 QG2 THR 56 - QG GLU 99 far 0 85 0 - 8.0-10.2 HB3 LEU 62 - HG3 GLU 360 far 0 81 0 - 8.2-12.1 HG3 GLN 91 - HG3 GLU 60 far 0 93 0 - 8.3-12.9 Violated in 0 structures by 0.00 A. Peak 2230 from c13no.peaks (1.58, 2.35, 36.69 ppm; 4.37 A increased from 3.68 A): 1 out of 3 assignments used, quality = 0.76: HG12 ILE 100 + QG GLU 99 OK 76 90 85 100 3.0-4.3 237/243=74, ~1612=42, 3477=42, 3.2/1613=41...(16) HB3 LEU 122 - QG GLU 99 far 0 83 0 - 4.7-7.9 QG ARG 66 - HG3 GLU 60 far 0 97 0 - 7.3-12.7 Violated in 0 structures by 0.00 A. Peak 2231 from c13no.peaks (1.29, 2.41, 36.69 ppm; 3.88 A): 1 out of 4 assignments used, quality = 0.92: QG2 THR 56 + HG2 GLU 60 OK 92 97 95 100 1.5-3.3 1765/1.8=77, 1767/3.0=63, 2236/138=59, ~2105=41...(15) HB3 LEU 62 - HG2 GLU 360 far 0 81 0 - 7.1-11.2 HB3 LEU 62 - HG2 GLU 60 far 0 81 0 - 7.1-9.7 HG3 GLN 91 - HG2 GLU 60 far 0 93 0 - 8.4-11.4 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 - 7.5-11.6 Violated in 20 structures by 5.91 A. Peak 2233 from c13no.peaks (1.29, 2.00, 29.34 ppm; 3.86 A): 1 out of 6 assignments used, quality = 0.97: QG2 THR 56 + HB3 GLU 60 OK 97 97 100 100 1.4-3.8 1767=96, 2236/1.8=74, 1765/3.0=58, 2231/3.0=57...(17) HB3 LEU 62 - HB3 GLU 60 far 0 81 0 - 6.9-10.2 HB3 LEU 62 - HB3 GLU 360 far 0 81 0 - 7.3-10.5 HG3 GLN 91 - HB3 GLU 60 far 0 93 0 - 8.2-12.2 HG3 GLN 91 - HB3 GLU 360 far 0 93 0 - 9.6-13.5 Violated in 2 structures by 0.01 A. Peak 2234 from c13no.peaks (1.57, 2.00, 29.34 ppm; 3.65 A): 0 out of 7 assignments used, quality = 0.00: QB ALA 63 + HB3 GLU 60 far 3 68 5 - 3.6-4.9 QG ARG 66 + HB2 GLU 381 far 0 85 0 - 5.5-10.6 QG ARG 66 + HB3 GLU 60 far 0 90 0 - 8.7-11.6 QB ALA 63 + HB3 GLU 360 far 0 68 0 - 9.3-12.4 QB ALA 63 + HB2 GLU 381 far 0 63 0 - 9.8-12.6 HG12 ILE 100 + HB3 GLU 360 far 0 100 0 - 9.9-12.6 Violated in 20 structures by 0.71 A. Peak 2235 from c13no.peaks (1.57, 2.12, 29.34 ppm; 3.63 A): 1 out of 15 assignments used, quality = 0.80: QG ARG 66 + QB GLU 67 OK 80 86 98 96 2.7-3.6 953/951=48, 2456/2.5=28, 2459/2.5=28, 5.5=28...(14) QB ALA 63 - HB2 GLU 60 far 2 68 3 - 3.6-5.4 QB ALA 63 - QB GLU 67 far 0 64 0 - 4.1-6.6 QB ALA 63 - HB3 GLN 64 far 0 31 0 - 4.5-5.0 QG ARG 66 - HB3 GLN 64 far 0 45 0 - 4.5-7.4 QG ARG 66 - QB GLU 367 far 0 86 0 - 8.1-10.6 QB ALA 63 - HB2 GLU 360 far 0 68 0 - 8.9-12.4 QG ARG 66 - HB2 GLU 60 far 0 90 0 - 9.1-12.1 QG ARG 74 - QB GLU 67 far 0 93 0 - 9.2-11.3 QB ALA 63 - QB GLU 367 far 0 64 0 - 9.4-11.7 HG12 ILE 100 - HB2 GLU 360 far 0 100 0 - 9.8-12.2 HG12 ILE 100 - HB2 GLU 60 far 0 100 0 - 9.9-12.8 QG ARG 66 - HB3 GLN 364 far 0 45 0 - 9.9-12.8 Violated in 0 structures by 0.00 A. Peak 2236 from c13no.peaks (1.29, 2.12, 29.34 ppm; 3.88 A): 1 out of 16 assignments used, quality = 0.97: QG2 THR 56 + HB2 GLU 60 OK 97 97 100 100 1.4-3.8 1767/1.8=81, 1765/3.0=59, 2231/138=59, 894/4.1=39...(17) QG2 THR 56 - HB3 GLN 64 far 0 52 0 - 6.1-7.9 HB3 LEU 62 - HB2 GLU 360 far 0 81 0 - 6.6-10.3 HG3 GLN 91 - HB3 GLN 64 far 0 48 0 - 7.0-9.4 HB3 LEU 62 - QB GLU 67 far 0 76 0 - 7.1-11.0 HB3 LEU 62 - HB2 GLU 60 far 0 81 0 - 7.2-9.7 HB3 LEU 62 - QB GLU 367 far 0 76 0 - 7.5-11.2 HG3 GLN 91 - QB GLU 67 far 0 89 0 - 7.8-10.1 HB3 LEU 62 - HB3 GLN 64 far 0 39 0 - 7.9-9.9 QG2 THR 56 - QB GLU 67 far 0 94 0 - 8.7-11.1 HB3 LEU 62 - HB3 GLN 364 far 0 39 0 - 8.7-12.0 HG3 GLN 91 - QB GLU 367 far 0 89 0 - 9.0-11.2 HG3 GLN 91 - HB2 GLU 60 far 0 93 0 - 9.1-11.7 HG3 GLN 91 - HB2 GLU 360 far 0 93 0 - 9.9-14.0 Violated in 1 structures by 0.00 A. Peak 2237 from c13no.peaks (6.87, 2.35, 36.69 ppm; 5.50 A increased from 4.71 A): 1 out of 5 assignments used, quality = 0.75: HE22 GLN 64 + HG3 GLU 60 OK 75 100 75 100 4.5-6.9 1.7/2238=98, ~2242=75, ~916=27, 388/2241=10 HZ PHE 92 - HG3 GLU 360 poor 17 73 23 - 5.0-10.0 H PHE 50 - HG3 GLU 60 far 0 65 0 - 7.4-11.1 HZ PHE 92 - QG GLU 99 far 0 60 0 - 8.3-10.7 HZ PHE 92 - HG3 GLU 60 far 0 73 0 - 8.4-13.7 Violated in 7 structures by 0.16 A. Peak 2238 from c13no.peaks (7.65, 2.35, 36.69 ppm; 4.45 A increased from 4.19 A): 1 out of 2 assignments used, quality = 0.84: HE21 GLN 64 + HG3 GLU 60 OK 84 100 85 99 3.0-5.5 914=89, 2242/1.8=69, 1.7/2237=52, 919/2229=47...(6) H LEU 122 - QG GLU 99 far 0 86 0 - 6.5-8.9 Violated in 4 structures by 0.09 A. Peak 2239 from c13no.peaks (8.58, 2.35, 36.69 ppm; 4.83 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 3.6-4.7 862/3.0=90, 2245/1.8=86, 5.1=84, 2250/3.0=80...(14) H GLN 105 - QG GLU 99 far 0 89 0 - 8.6-9.2 Violated in 0 structures by 0.00 A. Peak 2240 from c13no.peaks (7.82, 2.35, 36.69 ppm; 4.12 A): 0 out of 5 assignments used, quality = 0.00: H GLU 114 + HG3 GLU 360 far 0 99 0 - 4.7-7.3 H ARG 123 + QG GLU 99 far 0 75 0 - 5.4-8.1 H LEU 118 + HG3 GLU 360 far 0 96 0 - 6.3-8.6 H ARG 123 + QG GLU 399 far 0 75 0 - 8.9-12.0 H LEU 118 + QG GLU 99 far 0 83 0 - 9.9-11.0 Violated in 20 structures by 1.24 A. Peak 2241 from c13no.peaks (8.10, 2.35, 36.69 ppm; 5.35 A increased from 5.03 A): 1 out of 4 assignments used, quality = 0.58: H ALA 102 + QG GLU 99 OK 58 69 85 99 4.8-5.2 2033/3.4=69, 3437/6.0=45, 467/6.9=40, 7.6/243=33...(12) H GLN 64 - HG3 GLU 60 poor 20 65 38 79 4.2-7.3 6.8/2238=39, 2244/1.8=38, 388/2237=36, 2247/3.7=14 H LEU 62 - HG3 GLU 60 far 15 87 18 - 4.6-7.6 H LEU 62 - HG3 GLU 360 far 0 87 0 - 9.6-13.5 Violated in 0 structures by 0.00 A. Peak 2242 from c13no.peaks (7.65, 2.41, 36.69 ppm; 4.81 A increased from 4.05 A): 1 out of 1 assignment used, quality = 0.83: HE21 GLN 64 + HG2 GLU 60 OK 83 100 85 98 2.0-6.6 2238/1.8=87, 919/2231=55, ~2237=50, 916/3.0=28 Violated in 4 structures by 0.13 A. Peak 2243 from c13no.peaks (7.82, 2.41, 36.69 ppm; 3.90 A): 0 out of 2 assignments used, quality = 0.00: H GLU 114 + HG2 GLU 360 far 0 99 0 - 4.7-7.3 H LEU 118 + HG2 GLU 360 far 0 96 0 - 7.1-8.7 Violated in 20 structures by 2.19 A. Peak 2244 from c13no.peaks (8.10, 2.41, 36.69 ppm; 5.50 A increased from 5.17 A): 2 out of 3 assignments used, quality = 0.41: H LEU 62 + HG2 GLU 60 OK 24 87 28 99 4.3-6.5 177/5.0=67, 171/2245=61, 882/6.3=48, 7.5/138=38...(11) H GLN 64 + HG2 GLU 60 OK 23 65 58 60 4.1-7.3 6.8/2242=40, 2241/1.8=21, 2247/3.7=15 H LEU 62 - HG2 GLU 360 far 0 87 0 - 8.6-12.7 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 2 assignments used, quality = 0.90: H GLU 60 + HG2 GLU 60 OK 90 97 93 100 2.3-4.5 2250/138=84, 2251/3.0=81, 2239/1.8=68, 5.1=67...(14) H GLU 60 - HG2 GLU 360 far 0 97 0 - 8.8-13.8 Violated in 1 structures by 0.00 A. Peak 2246 from c13no.peaks (8.58, 4.22, 59.32 ppm; 3.58 A): 1 out of 3 assignments used, quality = 1.00: H GLU 60 + HA GLU 60 OK 100 100 100 100 2.6-2.8 3.0=100 H CYS 69 - HA GLU 67 far 4 89 5 - 3.5-4.8 H GLU 60 - HA GLU 360 far 0 100 0 - 9.1-11.7 Violated in 0 structures by 0.00 A. Peak 2247 from c13no.peaks (8.13, 4.22, 59.32 ppm; 4.98 A increased from 4.20 A): 2 out of 5 assignments used, quality = 1.00: H LEU 62 + HA GLU 60 OK 99 99 100 100 3.8-4.9 177/3.6=87, 176/389=76, 175/3.0=68, 882/5.0=64...(14) H GLN 64 + HA GLU 60 OK 86 100 88 98 3.0-5.2 911/2225=92, 180/389=75, 2244/3.7=11, 2241/3.7=6 H LEU 93 - HA GLU 360 far 0 99 0 - 6.5-9.8 H LEU 62 - HA GLU 360 far 0 99 0 - 6.7-10.4 H GLN 64 - HA GLU 67 far 0 91 0 - 7.1-8.7 Violated in 0 structures by 0.00 A. Peak 2248 from c13no.peaks (7.77, 4.22, 59.32 ppm; 3.78 A): 1 out of 7 assignments used, quality = 0.85: H ALA 61 + HA GLU 60 OK 85 85 100 100 3.0-3.6 3.6=100 H ALA 117 - HA GLU 360 far 0 97 0 - 4.6-5.9 H ALA 61 - HA GLU 360 far 0 85 0 - 8.0-12.6 H GLU 90 - HA GLU 367 far 0 64 0 - 8.4-10.4 H GLY 94 - HA GLU 360 far 0 100 0 - 8.7-12.4 H GLU 90 - HA GLU 360 far 0 76 0 - 8.8-12.1 H GLY 94 - HA GLU 60 far 0 100 0 - 9.7-11.4 Violated in 0 structures by 0.00 A. Peak 2249 from c13no.peaks (7.81, 2.12, 29.34 ppm; 4.03 A increased from 3.79 A): 1 out of 8 assignments used, quality = 0.67: H ALA 61 + HB2 GLU 60 OK 67 71 95 100 2.4-4.0 4.1=96, 172/2250=56, 5.0/138=44, 3.6/136=32...(9) H GLU 114 - HB2 GLU 360 far 0 92 0 - 4.6-7.6 H LEU 118 - HB2 GLU 360 far 0 85 0 - 5.9-7.3 H ALA 61 - HB3 GLN 64 far 0 33 0 - 6.8-8.9 H GLU 114 - HB3 GLN 364 far 0 47 0 - 6.9-9.8 H GLU 114 - QB GLU 367 far 0 87 0 - 8.1-11.1 H ALA 61 - QB GLU 67 far 0 66 0 - 8.7-11.9 H ALA 61 - HB2 GLU 360 far 0 71 0 - 9.1-13.2 Violated in 0 structures by 0.00 A. Peak 2250 from c13no.peaks (8.60, 2.12, 29.34 ppm; 3.21 A): 1 out of 6 assignments used, quality = 0.85: H GLU 60 + HB2 GLU 60 OK 85 89 98 98 2.1-2.6 2251/1.8=62, 861=57, 172/4.1=31, 2245/138=31...(12) H CYS 69 - QB GLU 67 far 0 96 0 - 4.6-5.4 H CYS 69 - HB3 GLN 64 far 0 54 0 - 6.4-7.9 H GLU 60 - HB3 GLN 64 far 0 44 0 - 7.1-10.7 H GLU 60 - HB2 GLU 360 far 0 89 0 - 9.4-12.0 H GLU 60 - QB GLU 67 far 0 84 0 - 9.5-12.9 Violated in 1 structures by 0.02 A. Peak 2251 from c13no.peaks (8.59, 2.00, 29.34 ppm; 3.43 A): 1 out of 3 assignments used, quality = 0.92: H GLU 60 + HB3 GLU 60 OK 92 97 95 100 2.3-3.6 862=94, 2250/1.8=76, 172/4.1=39, 2245/3.0=36...(14) H CYS 69 - HB2 GLU 381 far 0 97 0 - 9.4-11.8 H GLU 60 - HB3 GLU 360 far 0 97 0 - 10.0-12.7 Violated in 1 structures by 0.01 A. Peak 2252 from c13no.peaks (7.81, 2.00, 29.34 ppm; 3.58 A): 0 out of 4 assignments used, quality = 0.00: H ALA 61 + HB3 GLU 60 poor 18 71 25 - 1.9-4.6 H GLU 114 + HB3 GLU 360 far 0 92 0 - 4.1-7.6 H LEU 118 + HB3 GLU 360 far 0 85 0 - 5.4-8.4 H ALA 61 + HB3 GLU 360 far 0 71 0 - 9.5-13.5 Violated in 15 structures by 0.31 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 TYR 52 + HB2 GLU 60 far 0 73 0 - 4.7-7.8 H GLN 71 + QB GLU 67 far 0 91 0 - 5.0-6.5 H ARG 74 + QB GLU 67 far 0 53 0 - 9.5-11.5 H GLN 71 + HB3 GLN 64 far 0 50 0 - 9.6-10.8 H ARG 74 + QB GLU 367 far 0 53 0 - 9.6-11.8 Violated in 20 structures by 1.04 A. Peak 2255 from c13no.peaks (8.13, 4.32, 55.69 ppm; 3.75 A): 1 out of 6 assignments used, quality = 0.99: H LEU 62 + HA ALA 61 OK 99 99 100 100 3.3-3.6 3.6=100 H GLN 64 - HA ALA 61 far 0 100 0 - 4.1-5.5 H LEU 93 - HA ALA 61 far 0 99 0 - 7.5-9.8 HE1 HIS 51 - HA ALA 61 far 0 57 0 - 7.7-9.4 H LEU 93 - HA ARG 108 far 0 73 0 - 8.6-10.7 H LEU 62 - HA ALA 361 far 0 99 0 - 9.2-10.7 Violated in 0 structures by 0.00 A. Peak 2256 from c13no.peaks (8.59, 4.32, 55.69 ppm; 5.50 A increased from 4.54 A): 1 out of 5 assignments used, quality = 0.63: H GLU 60 + HA ALA 61 OK 63 97 65 100 5.1-5.7 174/2.9=96, 1671/2.1=90, 175/3.6=73, 6.4=64...(10) H GLN 105 - HA ARG 108 far 2 69 3 - 5.5-7.2 H GLN 105 - HA GLN 107 far 0 91 0 - 6.3-7.4 H GLU 60 - HA ALA 361 far 0 97 0 - 9.0-12.6 H CYS 69 - HA ALA 61 far 0 100 0 - 9.9-11.8 Violated in 8 structures by 0.07 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 1.9-3.6 71=96, ~277=45, 78/3.6=42, ~1666=41...(9) 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: QE PHE 47 + HA ALA 61 far 0 57 0 - 7.4-9.2 H GLU 67 + HA ALA 61 far 0 97 0 - 8.6-10.0 Violated in 20 structures by 4.06 A. Peak 2260 from c13no.peaks (0.48, 0.29, 24.07 ppm; 2.82 A): 2 out of 3 assignments used, quality = 1.00: QD1 LEU 62 + QD2 LEU 62 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 LEU 62 + QD2 LEU 362 OK 76 100 78 98 1.4-3.0 2269=43, 3791/8266=19, 2272/2.1=18, 2.1/2278=16...(37) Violated in 0 structures by 0.00 A. Peak 2261 from c13no.peaks (0.77, 0.29, 24.07 ppm; 3.55 A): 2 out of 5 assignments used, quality = 0.94: QD1 LEU 65 + QD2 LEU 62 OK 86 90 95 100 1.4-3.6 2361=47, 2.1/2374=43, 2.1/2375=36, 8289/8215=30...(24) QD1 LEU 65 + QD2 LEU 362 OK 55 90 73 85 1.8-5.7 8289/147=41, 2361=26, 2.1/2374=19, 2280/2.1=11...(14) QD2 LEU 93 - QD2 LEU 62 far 0 63 0 - 5.7-7.9 QD2 LEU 93 - QD2 LEU 362 far 0 63 0 - 8.2-9.9 Violated in 0 structures by 0.00 A. Peak 2262 from c13no.peaks (0.91, 0.29, 24.07 ppm; 3.19 A): 2 out of 14 assignments used, quality = 0.97: QG1 VAL 88 + QD2 LEU 62 OK 94 100 95 99 1.4-3.4 2270/2.1=37, 150/147=34, 3794/3752=27, 3796/3751=27...(26) QG1 VAL 88 + QD2 LEU 362 OK 41 100 48 87 2.6-5.1 3777/8268=31, 3796/8266=28, 3794/8264=26, 2.1/3148=15...(16) QD1 LEU 93 - QD2 LEU 62 far 0 68 0 - 6.9-8.9 QD1 ILE 100 - QD2 LEU 62 far 0 60 0 - 7.0-9.6 QD2 LEU 86 - QD2 LEU 62 far 0 85 0 - 7.0-9.5 HB3 LEU 96 - QD2 LEU 62 far 0 97 0 - 7.2-10.5 QD1 LEU 118 - QD2 LEU 62 far 0 76 0 - 7.6-10.5 QD2 LEU 86 - QD2 LEU 362 far 0 85 0 - 8.2-11.0 QD1 ILE 100 - QD2 LEU 362 far 0 60 0 - 8.5-10.3 QG2 ILE 100 - QD2 LEU 62 far 0 98 0 - 8.8-11.7 QD2 LEU 118 - QD2 LEU 62 far 0 99 0 - 8.9-11.1 QD1 LEU 93 - QD2 LEU 362 far 0 68 0 - 9.4-11.2 HB3 LEU 96 - QD2 LEU 362 far 0 97 0 - 10.0-11.4 Violated in 0 structures by 0.00 A. Peak 2263 from c13no.peaks (1.39, 0.29, 24.07 ppm; 3.03 A): 2 out of 7 assignments used, quality = 1.00: HG LEU 62 + QD2 LEU 62 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 62 + QD2 LEU 362 OK 29 100 30 95 1.5-5.1 2.1/2260=29, 2278=24, 2272/2.1=21, 3.0/152=15...(32) QB ALA 115 - QD2 LEU 62 far 0 97 0 - 4.3-6.6 HB3 LEU 93 - QD2 LEU 62 far 0 71 0 - 6.1-8.9 QB ALA 115 - QD2 LEU 362 far 0 97 0 - 7.0-8.1 HB3 LEU 93 - QD2 LEU 362 far 0 71 0 - 9.7-11.5 Violated in 0 structures by 0.00 A. Peak 2264 from c13no.peaks (1.29, 0.29, 24.07 ppm; 3.18 A): 2 out of 7 assignments used, quality = 0.84: HB3 LEU 62 + QD2 LEU 62 OK 78 78 100 100 1.9-3.1 3.1=100 HB3 LEU 62 + QD2 LEU 362 OK 24 78 33 96 1.3-5.1 3.1/2260=23, 2271/2.1=22, 1.8/152=22, 3.0/2278=17...(29) HG3 GLN 91 - QD2 LEU 62 poor 19 95 30 66 2.6-4.3 3216/2374=19, 1155/2312=17, 5.4/2317=17, 3215/2361=14...(10) HG3 GLN 91 - QD2 LEU 362 far 0 95 0 - 4.8-8.3 QG2 THR 56 - QD2 LEU 62 far 0 98 0 - 5.6-8.6 QG2 THR 56 - QD2 LEU 362 far 0 98 0 - 6.3-8.5 Violated in 0 structures by 0.00 A. Peak 2265 from c13no.peaks (1.90, 0.29, 24.07 ppm; 3.91 A increased from 3.47 A): 2 out of 9 assignments used, quality = 0.89: HB3 PRO 112 + QD2 LEU 62 OK 85 95 90 100 1.8-4.2 3751=70, 1.8/3752=67, 3791/2.1=60, 2.3/3746=58...(22) QB ALA 61 + QD2 LEU 62 OK 27 100 28 100 1.7-5.5 8145/8215=63, 8146/8216=57, 2.9/8217=51, 882/4.4=49...(18) QB ALA 61 - QD2 LEU 362 far 0 100 0 - 4.3-6.5 HG LEU 96 - QD2 LEU 62 far 0 81 0 - 4.7-10.3 HB3 PRO 112 - QD2 LEU 362 far 0 95 0 - 5.0-6.1 HB3 GLU 113 - QD2 LEU 362 far 0 76 0 - 6.2-9.8 HB3 GLU 113 - QD2 LEU 62 far 0 76 0 - 6.2-9.0 HG LEU 96 - QD2 LEU 362 far 0 81 0 - 7.9-11.0 HB3 PRO 109 - QD2 LEU 62 far 0 98 0 - 8.3-10.1 Violated in 2 structures by 0.01 A. Peak 2266 from c13no.peaks (2.10, 0.29, 24.07 ppm; 4.25 A increased from 3.58 A): 3 out of 18 assignments used, quality = 1.00: HB2 PRO 112 + QD2 LEU 62 OK 100 100 100 100 1.8-4.3 3752=100, 3792/2.1=78, 1.8/3751=75, 2.3/3746=68...(20) QB GLN 59 + QD2 LEU 362 OK 70 97 73 100 1.6-5.1 2.5/8211=70, 2.5/2195=34, 2.5/2267=33, ~2276=32...(26) QB GLN 59 + QD2 LEU 62 OK 55 97 58 98 3.2-6.4 6.5/8217=25, 2.5/2195=25, 2214/4.4=23, 7.0/8209=22...(25) HB3 PRO 58 - QD2 LEU 362 far 2 71 3 - 4.1-8.8 HB3 PRO 58 - QD2 LEU 62 far 2 71 3 - 4.3-9.5 HB2 PRO 112 - QD2 LEU 362 far 0 100 0 - 4.5-5.8 HB2 GLU 60 - QD2 LEU 62 far 0 68 0 - 5.2-9.1 HB2 GLU 60 - QD2 LEU 362 far 0 68 0 - 5.3-8.3 QB GLU 67 - QD2 LEU 362 far 0 78 0 - 5.7-9.4 QB GLU 67 - QD2 LEU 62 far 0 78 0 - 6.6-9.6 QB GLU 85 - QD2 LEU 62 far 0 76 0 - 7.6-10.5 HG2 PRO 109 - QD2 LEU 62 far 0 99 0 - 7.8-10.7 QB GLU 114 - QD2 LEU 62 far 0 93 0 - 7.9-9.7 QB GLU 85 - QD2 LEU 362 far 0 76 0 - 8.5-11.8 HG3 PRO 97 - QD2 LEU 62 far 0 100 0 - 9.4-13.1 QB GLN 105 - QD2 LEU 62 far 0 100 0 - 9.5-13.3 QB GLU 114 - QD2 LEU 362 far 0 93 0 - 9.6-11.1 HB2 LEU 118 - QD2 LEU 62 far 0 81 0 - 9.6-12.2 Violated in 0 structures by 0.00 A. Peak 2267 from c13no.peaks (2.49, 0.29, 24.07 ppm; 5.50 A increased from 4.69 A): 2 out of 10 assignments used, quality = 0.76: HG2 GLN 59 + QD2 LEU 362 OK 70 99 73 98 3.0-6.1 2276/2.1=69, ~2207=45, 3.7/2195=43, 2.5/8210=32...(10) HG2 GLU 113 + QD2 LEU 62 OK 21 60 35 98 4.3-7.2 3833=60, 3832/2.1=53, 7.0/3752=41, 7.0/3751=40...(7) HG2 GLN 59 - QD2 LEU 62 far 10 99 10 - 4.9-7.3 HG3 GLN 64 - QD2 LEU 362 far 0 96 0 - 5.9-9.0 HG2 GLU 113 - QD2 LEU 362 far 0 60 0 - 6.3-8.6 HG3 GLN 64 - QD2 LEU 62 far 0 96 0 - 6.3-8.6 QB GLU 90 - QD2 LEU 62 far 0 76 0 - 6.4-8.1 HB3 CYS 69 - QD2 LEU 62 far 0 93 0 - 6.7-9.7 HB3 CYS 69 - QD2 LEU 362 far 0 93 0 - 7.4-12.1 QB GLU 90 - QD2 LEU 362 far 0 76 0 - 8.5-11.1 Violated in 1 structures by 0.00 A. Peak 2268 from c13no.peaks (3.08, 0.29, 24.07 ppm; 3.90 A): 2 out of 7 assignments used, quality = 0.81: HB3 PHE 92 + QD2 LEU 62 OK 57 65 88 99 1.5-4.4 2.4/147=69, 1.8/3238=39, 3.0/3228=39, 4.0/2317=38...(17) HB2 PHE 92 + QD2 LEU 62 OK 55 73 75 100 1.5-4.4 1.8/8212=71, 2.4/147=69, 429/2317=43, 3.0/3228=39...(20) HD2 ARG 66 - QD2 LEU 362 far 14 97 15 - 2.9-8.8 HD2 ARG 66 - QD2 LEU 62 far 0 97 0 - 4.1-9.5 HB3 PHE 92 - QD2 LEU 362 far 0 65 0 - 4.2-7.4 HB2 PHE 92 - QD2 LEU 362 far 0 73 0 - 4.3-7.0 HB2 CYS 49 - QD2 LEU 62 far 0 100 0 - 9.8-12.2 Violated in 0 structures by 0.00 A. Peak 2269 from c13no.peaks (0.29, 0.48, 25.37 ppm; 2.82 A): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 62 + QD1 LEU 62 OK 100 100 100 100 1.9-2.1 2.1=100 QD2 LEU 62 + QD1 LEU 362 OK 76 100 78 98 1.4-3.0 2260=43, 3752/8265=18, 2.1/2272=18, 3751/8267=17...(37) Violated in 0 structures by 0.00 A. Peak 2270 from c13no.peaks (0.90, 0.48, 25.37 ppm; 3.83 A): 2 out of 14 assignments used, quality = 0.98: QG1 VAL 88 + QD1 LEU 62 OK 97 100 98 99 2.0-3.7 2262/2.1=58, 3796/3791=40, 2288/2.1=39, 3794/3792=37...(19) QG1 VAL 88 + QD1 LEU 362 OK 28 100 30 94 3.6-4.9 3794/8265=40, 3796/8267=39, 2262/2.1=25, 2262/2269=21...(16) QD1 ILE 100 - QD1 LEU 62 far 0 73 0 - 6.6-7.9 HB3 LEU 96 - QD1 LEU 62 far 0 90 0 - 7.1-8.8 QD1 ILE 100 - QD1 LEU 362 far 0 73 0 - 7.2-8.7 QD1 LEU 118 - QD1 LEU 62 far 0 63 0 - 7.9-9.1 QD2 LEU 118 - QD1 LEU 62 far 0 97 0 - 8.6-9.5 HB3 LEU 96 - QD1 LEU 362 far 0 90 0 - 8.6-9.8 QG2 ILE 100 - QD1 LEU 62 far 0 100 0 - 8.8-10.0 QD2 LEU 86 - QD1 LEU 62 far 0 93 0 - 9.0-10.3 QG2 ILE 100 - QD1 LEU 362 far 0 100 0 - 9.3-10.9 QD1 LEU 118 - QD1 LEU 362 far 0 63 0 - 9.4-10.6 QD2 LEU 86 - QD1 LEU 362 far 0 93 0 - 9.4-10.8 QD2 LEU 118 - QD1 LEU 362 far 0 97 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 2271 from c13no.peaks (1.29, 0.48, 25.37 ppm; 3.23 A): 2 out of 6 assignments used, quality = 0.87: HB3 LEU 62 + QD1 LEU 62 OK 78 78 100 100 2.1-3.2 3.1=100 HB3 LEU 62 + QD1 LEU 362 OK 41 78 55 96 1.2-4.3 1.8/2273=28, 3.1/2269=24, 770=20, 3.0/2272=19...(27) HG3 GLN 91 - QD1 LEU 62 far 0 95 0 - 3.9-6.2 HG3 GLN 91 - QD1 LEU 362 far 0 95 0 - 5.0-6.9 QG2 THR 56 - QD1 LEU 362 far 0 98 0 - 5.4-6.7 QG2 THR 56 - QD1 LEU 62 far 0 98 0 - 5.5-8.1 Violated in 0 structures by 0.00 A. Peak 2272 from c13no.peaks (1.39, 0.48, 25.37 ppm; 3.35 A): 2 out of 6 assignments used, quality = 1.00: HG LEU 62 + QD1 LEU 62 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 62 + QD1 LEU 362 OK 64 100 65 98 1.4-3.9 2.1/2269=34, 2279=24, 2278/2.1=24, 3.0/2273=22...(32) QB ALA 115 - QD1 LEU 62 far 0 97 0 - 4.1-5.5 QB ALA 115 - QD1 LEU 362 far 0 97 0 - 5.9-7.3 HB3 LEU 93 - QD1 LEU 62 far 0 71 0 - 6.6-8.7 HB3 LEU 93 - QD1 LEU 362 far 0 71 0 - 9.0-10.2 Violated in 0 structures by 0.00 A. Peak 2273 from c13no.peaks (1.76, 0.48, 25.37 ppm; 3.52 A): 2 out of 10 assignments used, quality = 0.99: HB2 LEU 62 + QD1 LEU 62 OK 96 96 100 100 1.9-2.4 3.1=100 HB2 LEU 62 + QD1 LEU 362 OK 78 96 83 99 1.4-4.2 151=36, 1.8/770=28, 3.1/2269=28, 152/2.1=24...(28) QB ARG 48 - QD1 LEU 62 far 0 87 0 - 8.1-10.6 QB LEU 84 - QD1 LEU 62 far 0 98 0 - 8.2-10.7 HG3 PRO 109 - QD1 LEU 62 far 0 90 0 - 8.5-10.0 HG2 ARG 70 - QD1 LEU 362 far 0 83 0 - 9.0-13.8 HG2 ARG 70 - QD1 LEU 62 far 0 83 0 - 9.3-13.7 QB ARG 48 - QD1 LEU 362 far 0 87 0 - 9.6-11.3 QB LEU 84 - QD1 LEU 362 far 0 98 0 - 9.6-11.0 HB3 GLU 53 - QD1 LEU 62 far 0 68 0 - 9.7-12.7 Violated in 0 structures by 0.00 A. Peak 2274 from c13no.peaks (1.90, 0.48, 25.37 ppm; 4.11 A increased from 3.65 A): 3 out of 9 assignments used, quality = 0.96: HB3 PRO 112 + QD1 LEU 62 OK 87 95 93 100 2.1-4.4 3791=85, 1.8/3792=66, 3751/2.1=63, ~3752=48...(20) QB ALA 61 + QD1 LEU 62 OK 52 100 53 98 2.1-5.5 8209/2.1=68, 882/4.4=55, 1603/3.9=42, ~8217=35...(12) QB ALA 61 + QD1 LEU 362 OK 41 100 45 91 3.0-4.8 882/889=32, 1596=29, 8209/2260=25, 1603/8304=17...(13) HG LEU 96 - QD1 LEU 62 far 0 81 0 - 4.6-8.2 HB3 GLU 113 - QD1 LEU 62 far 0 76 0 - 4.7-8.2 HB3 PRO 112 - QD1 LEU 362 far 0 95 0 - 4.7-6.0 HG LEU 96 - QD1 LEU 362 far 0 81 0 - 6.4-9.3 HB3 GLU 113 - QD1 LEU 362 far 0 76 0 - 6.9-9.7 HB3 PRO 109 - QD1 LEU 62 far 0 98 0 - 8.1-9.8 Violated in 0 structures by 0.00 A. Peak 2275 from c13no.peaks (2.10, 0.48, 25.37 ppm; 3.65 A): 3 out of 19 assignments used, quality = 0.99: HB2 PRO 112 + QD1 LEU 62 OK 90 100 90 100 1.6-4.0 3792=63, 1.8/3791=56, 3752/2.1=55, ~3751=37...(22) QB GLN 59 + QD1 LEU 362 OK 84 97 88 99 1.0-3.8 ~8214=37, 2.5/2276=36, 2.5/2290=36, ~8211=32...(25) QB GLN 59 + QD1 LEU 62 OK 57 97 65 89 1.6-5.6 2.5/2290=28, 170/8306=26, 2214/4.4=16, 3.2/842=14...(19) HB3 PRO 58 - QD1 LEU 362 poor 19 71 28 - 2.9-6.6 HB3 PRO 58 - QD1 LEU 62 far 11 71 15 - 2.7-7.5 HB2 GLU 60 - QD1 LEU 362 far 0 68 0 - 4.1-6.8 HB2 PRO 112 - QD1 LEU 362 far 0 100 0 - 4.6-5.9 HB2 GLU 60 - QD1 LEU 62 far 0 68 0 - 5.3-8.4 QB GLU 67 - QD1 LEU 362 far 0 78 0 - 6.5-9.9 QB GLU 114 - QD1 LEU 62 far 0 93 0 - 7.7-8.8 HG2 PRO 109 - QD1 LEU 62 far 0 99 0 - 8.2-10.0 QB GLU 67 - QD1 LEU 62 far 0 78 0 - 8.2-10.4 QB GLU 85 - QD1 LEU 62 far 0 76 0 - 8.3-10.9 HB2 LEU 118 - QD1 LEU 62 far 0 81 0 - 9.1-10.4 HG3 PRO 97 - QD1 LEU 62 far 0 100 0 - 9.2-11.4 QB GLU 114 - QD1 LEU 362 far 0 93 0 - 9.3-11.1 QB GLN 105 - QD1 LEU 62 far 0 100 0 - 9.8-12.2 HG3 PRO 97 - QD1 LEU 362 far 0 100 0 - 9.9-11.3 QB GLU 85 - QD1 LEU 362 far 0 76 0 - 10.0-12.0 Violated in 0 structures by 0.00 A. Peak 2276 from c13no.peaks (2.48, 0.48, 25.37 ppm; 4.37 A): 2 out of 10 assignments used, quality = 0.85: HG2 GLN 59 + QD1 LEU 362 OK 80 87 93 99 2.5-4.2 ~8211=56, 3.7/2290=38, 3.5/852=37, 2267/2.1=35...(14) HG2 GLN 59 + QD1 LEU 62 OK 25 87 35 83 3.6-6.0 3.7/2290=29, 2.5/2275=20, 835/842=18, 1.8/2207=18...(11) HG2 GLU 113 - QD1 LEU 62 far 0 85 0 - 4.5-6.7 HG3 GLN 64 - QD1 LEU 362 far 0 100 0 - 5.5-8.2 HG2 GLU 113 - QD1 LEU 362 far 0 85 0 - 5.8-8.4 HG3 GLN 64 - QD1 LEU 62 far 0 100 0 - 6.4-9.1 QB GLU 90 - QD1 LEU 62 far 0 95 0 - 7.9-9.3 HB3 CYS 69 - QD1 LEU 362 far 0 73 0 - 9.0-11.5 HB3 CYS 69 - QD1 LEU 62 far 0 73 0 - 9.3-10.9 QB GLU 90 - QD1 LEU 362 far 0 95 0 - 9.4-10.5 Violated in 0 structures by 0.00 A. Peak 2277 from c13no.peaks (3.08, 0.48, 25.37 ppm; 5.09 A): 2 out of 4 assignments used, quality = 0.89: HB2 PHE 92 + QD1 LEU 62 OK 85 85 100 100 2.5-4.3 ~8212=73, ~147=68, ~2308=67, 3238/2.1=57...(16) HB2 PHE 92 + QD1 LEU 362 OK 25 85 33 92 4.4-6.6 ~8215=72, 2.4/2301=28, 4.4/2302=22, 3238/2260=21...(7) HD2 ARG 66 - QD1 LEU 362 far 15 99 15 - 4.6-9.0 HD2 ARG 66 - QD1 LEU 62 far 0 99 0 - 6.0-9.8 Violated in 0 structures by 0.00 A. Peak 2278 from c13no.peaks (0.29, 1.39, 26.98 ppm; 3.52 A): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 62 + HG LEU 62 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 62 + HG LEU 362 OK 62 100 63 99 1.5-5.1 2269/2.1=36, 2.1/2272=28, 2263=22, 152/3.0=21...(32) Violated in 0 structures by 0.00 A. Peak 2279 from c13no.peaks (0.48, 1.39, 26.98 ppm; 4.26 A): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 62 + HG LEU 62 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 62 + HG LEU 362 OK 100 100 100 100 1.4-3.9 2260/2.1=42, 2272=39, 2.1/2278=34, 2273/3.0=33...(31) Violated in 0 structures by 0.00 A. Peak 2280 from c13no.peaks (0.76, 1.39, 26.98 ppm; 4.76 A): 2 out of 6 assignments used, quality = 0.97: QD1 LEU 65 + HG LEU 62 OK 96 97 100 99 2.5-4.5 2261/2.1=58, ~2375=45, ~2374=45, 887/2300=43...(13) QD1 LEU 65 + HG LEU 362 OK 35 97 48 77 3.7-5.7 2261/2.1=37, 8289/145=32, ~2374=20, 2261/2278=18...(6) QD2 LEU 89 - HG LEU 62 far 0 65 0 - 5.1-9.2 QD2 LEU 89 - HG LEU 362 far 0 65 0 - 6.9-11.4 QD1 LEU 87 - HG LEU 62 far 0 71 0 - 7.9-10.1 QD1 LEU 87 - HG LEU 362 far 0 71 0 - 8.5-11.4 Violated in 0 structures by 0.00 A. Peak 2281 from c13no.peaks (1.76, 1.39, 26.98 ppm; 3.74 A): 2 out of 9 assignments used, quality = 0.99: HB2 LEU 62 + HG LEU 62 OK 99 99 100 100 2.3-3.0 3.0=100 HB2 LEU 62 + HG LEU 362 OK 41 99 43 98 1.3-6.5 2273/2.1=33, 152/2.1=28, 3.1/2272=24, 3.1/2278=22...(28) HG LEU 89 - HG LEU 62 far 0 60 0 - 6.6-11.6 QB ARG 48 - HG LEU 62 far 0 78 0 - 8.4-11.6 HG3 PRO 109 - HG LEU 62 far 0 96 0 - 9.3-13.5 QB LEU 84 - HG LEU 62 far 0 100 0 - 9.4-12.0 HG2 ARG 70 - HG LEU 362 far 0 90 0 - 9.7-15.3 HG LEU 89 - HG LEU 362 far 0 60 0 - 9.7-14.4 QB LEU 84 - HG LEU 362 far 0 100 0 - 9.8-13.0 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): 2 out of 9 assignments used, quality = 0.89: HB3 PRO 112 + HG LEU 62 OK 70 78 90 100 1.5-5.3 ~3792=78, ~3752=75, 3791/2.1=75, 3751/2.1=74...(22) QB ALA 61 + HG LEU 62 OK 62 99 63 100 3.4-5.8 8209/2.1=96, 3.6/2300=79, 1603/4.3=62, ~8217=59...(13) HB3 PRO 112 - HG LEU 362 poor 18 78 23 - 4.9-8.6 QB ARG 66 - HG LEU 362 far 5 71 8 - 5.0-7.2 QB ARG 66 - HG LEU 62 far 4 71 5 - 4.9-7.6 QB ALA 61 - HG LEU 362 far 2 99 3 - 5.0-7.6 HG LEU 96 - HG LEU 62 far 0 96 0 - 6.2-11.4 HG LEU 96 - HG LEU 362 far 0 96 0 - 8.4-13.4 HB3 PRO 109 - HG LEU 62 far 0 100 0 - 9.2-12.6 Violated in 0 structures by 0.00 A. Peak 2283 from c13no.peaks (1.31, 1.39, 26.98 ppm; 3.35 A): 1 out of 4 assignments used, quality = 1.00: HB3 LEU 62 + HG LEU 62 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LEU 62 - HG LEU 362 far 17 100 18 - 2.2-6.3 HB3 LEU 89 - HG LEU 62 far 0 87 0 - 7.0-10.1 HB3 LEU 89 - HG LEU 362 far 0 87 0 - 9.0-12.8 Violated in 0 structures by 0.00 A. Peak 2284 from c13no.peaks (0.29, 1.31, 42.19 ppm; 3.87 A): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 62 + HB3 LEU 62 OK 100 100 100 100 1.9-3.1 3.1=100 QD2 LEU 62 + HB3 LEU 362 OK 59 100 60 99 1.3-5.1 152/1.8=32, 2269/3.1=32, 2.1/770=31, 2278/3.0=24...(32) Violated in 0 structures by 0.00 A. Peak 2285 from c13no.peaks (1.75, 1.31, 42.19 ppm; 3.17 A): 1 out of 8 assignments used, quality = 1.00: HB2 LEU 62 + HB3 LEU 62 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 62 - HB3 LEU 362 far 12 100 13 - 1.6-7.7 HG LEU 89 - HB3 LEU 62 far 0 85 0 - 7.8-10.6 QB LEU 84 - HB3 LEU 362 far 0 100 0 - 8.5-12.2 QB LEU 84 - HB3 LEU 62 far 0 100 0 - 8.5-12.7 HG LEU 89 - HB3 LEU 362 far 0 85 0 - 9.7-14.6 HG3 PRO 109 - HB3 LEU 62 far 0 100 0 - 9.8-13.6 HG2 ARG 70 - HB3 LEU 362 far 0 99 0 - 10.0-15.6 Violated in 0 structures by 0.00 A. Peak 2286 from c13no.peaks (1.31, 1.75, 42.19 ppm; 3.11 A): 1 out of 4 assignments used, quality = 1.00: HB3 LEU 62 + HB2 LEU 62 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 62 - HB2 LEU 362 far 12 100 13 - 1.6-7.7 HB3 LEU 89 - HB2 LEU 362 far 0 87 0 - 8.7-13.0 HB3 LEU 89 - HB2 LEU 62 far 0 87 0 - 8.9-10.6 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 4 assignments used, quality = 1.00: HB3 LEU 62 + HA LEU 62 OK 100 100 100 100 2.2-2.7 3.0=100 HB3 LEU 62 - HA LEU 362 far 0 100 0 - 4.0-7.8 HB3 LEU 89 - HA LEU 62 far 0 87 0 - 7.9-9.9 HB3 LEU 89 - HA LEU 362 far 0 87 0 - 9.0-12.1 Violated in 0 structures by 0.00 A. Peak 2288 from c13no.peaks (0.91, 1.39, 26.98 ppm; 4.63 A): 2 out of 8 assignments used, quality = 1.00: QG1 VAL 88 + HG LEU 62 OK 99 100 100 99 1.5-4.0 2270/2.1=69, 2262/2.1=68, 8197/3.0=49, ~3141=36...(13) QG1 VAL 88 + HG LEU 362 OK 28 100 33 88 2.8-5.9 2262/2.1=30, 2270/2279=23, ~3148=21, 2262/2278=21...(11) QD1 LEU 93 - HG LEU 62 far 0 68 0 - 7.9-10.9 QD1 ILE 100 - HG LEU 62 far 0 60 0 - 8.6-10.5 QD1 LEU 118 - HG LEU 62 far 0 76 0 - 9.1-12.4 HB3 LEU 96 - HG LEU 62 far 0 97 0 - 9.1-11.5 QD2 LEU 86 - HG LEU 62 far 0 85 0 - 9.3-11.3 QD1 ILE 100 - HG LEU 362 far 0 60 0 - 9.8-11.7 Violated in 0 structures by 0.00 A. Peak 2289 from c13no.peaks (3.97, 0.29, 24.07 ppm; 4.22 A increased from 3.55 A): 4 out of 10 assignments used, quality = 0.96: HA GLN 59 + QD2 LEU 362 OK 71 96 75 99 2.0-4.8 3.7/8211=55, 2290/2.1=49, 2195=40, 3.7/2267=28...(23) HA PHE 92 + QD2 LEU 62 OK 62 71 88 100 1.5-4.5 3.0/8212=64, 3.7/147=59, 3.0/2317=55, 3228=41...(18) HA GLN 59 + QD2 LEU 62 OK 40 96 43 99 2.2-5.2 2215/4.4=45, 2290/2.1=37, 111/8216=31, 2195=30...(24) HA PRO 112 + QD2 LEU 62 OK 33 96 35 100 3.5-6.0 3746=89, 2.3/3752=70, 2.3/3751=68, 3745/2.1=58...(19) HA PHE 92 - QD2 LEU 362 far 0 71 0 - 5.0-7.2 HA GLN 91 - QD2 LEU 62 far 0 100 0 - 5.4-7.1 HA PRO 112 - QD2 LEU 362 far 0 96 0 - 6.5-7.6 HB3 SER 111 - QD2 LEU 62 far 0 68 0 - 7.3-9.3 HA GLN 91 - QD2 LEU 362 far 0 100 0 - 7.8-11.0 HA GLN 105 - QD2 LEU 62 far 0 99 0 - 9.6-13.7 Violated in 0 structures by 0.00 A. Peak 2290 from c13no.peaks (3.97, 0.48, 25.37 ppm; 3.56 A): 2 out of 9 assignments used, quality = 0.98: HA GLN 59 + QD1 LEU 362 OK 93 96 100 97 1.1-2.6 2196=34, 2.9/2305=32, 3.7/2276=27, ~8218=26...(25) HA GLN 59 + QD1 LEU 62 OK 71 96 80 93 1.5-4.0 2196=32, 2215/4.4=31, 2216/5.1=19, 2198/3.1=17...(23) HA PHE 92 - QD1 LEU 62 far 12 71 18 - 1.8-4.7 HA PRO 112 - QD1 LEU 62 far 5 96 5 - 3.3-5.1 HA PHE 92 - QD1 LEU 362 far 0 71 0 - 4.3-5.7 HA PRO 112 - QD1 LEU 362 far 0 96 0 - 5.7-7.2 HA GLN 91 - QD1 LEU 62 far 0 100 0 - 6.2-8.2 HB3 SER 111 - QD1 LEU 62 far 0 68 0 - 7.3-9.7 HA GLN 91 - QD1 LEU 362 far 0 100 0 - 8.1-9.7 Violated in 0 structures by 0.00 A. Peak 2291 from c13no.peaks (3.97, 1.39, 26.98 ppm; 5.04 A increased from 4.48 A): 4 out of 9 assignments used, quality = 0.99: HA GLN 59 + HG LEU 62 OK 73 96 78 99 3.2-6.5 2215/5.3=51, 2196/2.1=43, 2216/6.0=35, 2198/3.0=35...(17) HA GLN 59 + HG LEU 362 OK 71 96 75 100 2.4-5.4 2290/2.1=56, ~8218=54, 2195/2.1=46, ~2305=40...(16) HA PHE 92 + HG LEU 62 OK 67 71 95 100 1.9-5.2 ~8212=55, 3228/2.1=55, ~2317=51, ~1172=48...(14) HA PRO 112 + HG LEU 62 OK 62 96 65 100 3.6-7.2 3746/2.1=86, 3745/2.1=79, ~3792=65, ~3791=63...(15) HA PHE 92 - HG LEU 362 far 0 71 0 - 5.3-8.2 HA GLN 91 - HG LEU 62 far 0 100 0 - 5.8-9.1 HA PRO 112 - HG LEU 362 far 0 96 0 - 6.5-10.2 HB3 SER 111 - HG LEU 62 far 0 68 0 - 8.2-12.2 HA GLN 91 - HG LEU 362 far 0 100 0 - 9.4-12.5 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 5 assignments used, quality = 0.92: H ALA 63 + HA LEU 62 OK 92 92 100 100 3.1-3.3 3.6=100 H ALA 63 - HA LEU 362 far 0 92 0 - 5.1-8.4 H HIS 51 - HA LEU 62 far 0 87 0 - 5.8-8.1 H GLU 90 - HA LEU 62 far 0 100 0 - 7.1-8.8 H GLU 90 - HA LEU 362 far 0 100 0 - 9.9-13.2 Violated in 0 structures by 0.00 A. Peak 2293 from c13no.peaks (8.65, 3.78, 58.45 ppm; 4.48 A increased from 4.22 A): 1 out of 5 assignments used, quality = 0.76: H LEU 65 + HA LEU 62 OK 76 85 90 100 3.2-4.7 203=78, 2384/2356=55, 202/3.6=48, 1698/5.0=41...(14) H ARG 66 - HA LEU 62 poor 20 63 33 96 3.7-5.4 4.2/2356=52, 4.6/203=42, 5.0/2380=33, 2319/4.8=29...(12) HE ARG 44 - HA LEU 45 far 0 71 0 - 5.6-8.7 H ARG 66 - HA LEU 362 far 0 63 0 - 6.7-9.3 H LEU 65 - HA LEU 362 far 0 85 0 - 8.4-10.7 Violated in 2 structures by 0.01 A. Peak 2294 from c13no.peaks (8.14, 3.78, 58.45 ppm; 3.51 A): 2 out of 6 assignments used, quality = 0.92: H LEU 62 + HA LEU 62 OK 85 85 100 100 2.9-2.9 3.0=100 H LEU 45 + HA LEU 45 OK 45 45 100 100 2.7-2.8 3.0=100 H GLN 64 - HA LEU 62 far 0 97 0 - 4.4-5.6 H LEU 93 - HA LEU 62 far 0 100 0 - 5.4-6.9 H LEU 62 - HA LEU 362 far 0 85 0 - 5.9-8.5 H GLN 64 - HA LEU 362 far 0 97 0 - 7.8-10.1 Violated in 0 structures by 0.00 A. Peak 2295 from c13no.peaks (8.52, 1.75, 42.19 ppm; 5.22 A): 0 out of 8 assignments used, quality = 0.00: H GLN 59 + HB2 LEU 362 poor 19 68 28 - 4.5-7.1 H GLN 59 + HB2 LEU 62 far 10 68 15 - 4.9-6.8 H LEU 89 + HB2 LEU 362 far 0 99 0 - 6.2-10.9 H ALA 116 + HB2 LEU 62 far 0 97 0 - 6.5-9.1 H LEU 89 + HB2 LEU 62 far 0 99 0 - 6.7-8.4 H ALA 116 + HB2 LEU 362 far 0 97 0 - 7.5-10.4 H LEU 68 + HB2 LEU 62 far 0 100 0 - 9.2-10.9 H LEU 68 + HB2 LEU 362 far 0 100 0 - 9.4-13.3 Violated in 2 structures by 0.00 A. Peak 2296 from c13no.peaks (7.75, 1.31, 42.19 ppm; 4.81 A increased from 4.27 A): 1 out of 10 assignments used, quality = 0.81: H ALA 63 + HB3 LEU 62 OK 81 81 100 100 2.5-4.6 4.6=100 H ALA 63 - HB3 LEU 362 poor 17 81 25 83 2.9-6.6 2303/3.1=38, 2311/3.1=29, 2299/3.0=25, 5.1/770=23...(7) H GLY 94 - HB3 LEU 62 far 0 68 0 - 5.1-8.6 H GLU 90 - HB3 LEU 62 far 0 100 0 - 6.9-8.9 H HIS 51 - HB3 LEU 62 far 0 73 0 - 7.2-10.1 H ALA 117 - HB3 LEU 62 far 0 97 0 - 9.0-11.7 H GLU 90 - HB3 LEU 362 far 0 100 0 - 9.0-13.5 H GLY 94 - HB3 LEU 362 far 0 68 0 - 9.4-12.7 H HIS 51 - HB3 LEU 362 far 0 73 0 - 9.5-12.8 H ALA 117 - HB3 LEU 362 far 0 97 0 - 9.8-12.8 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 8 assignments used, quality = 0.00: H LEU 89 + HB3 LEU 62 far 0 99 0 - 5.1-7.5 H GLN 59 + HB3 LEU 362 far 0 68 0 - 5.3-7.9 H GLN 59 + HB3 LEU 62 far 0 68 0 - 5.8-8.2 H ALA 116 + HB3 LEU 62 far 0 97 0 - 6.3-9.3 H LEU 89 + HB3 LEU 362 far 0 99 0 - 6.3-10.7 H ALA 116 + HB3 LEU 362 far 0 97 0 - 7.5-11.2 H LEU 68 + HB3 LEU 62 far 0 100 0 - 8.0-10.7 H LEU 68 + HB3 LEU 362 far 0 100 0 - 8.7-13.1 Violated in 20 structures by 0.67 A. Peak 2298 from c13no.peaks (6.93, 1.39, 26.98 ppm; 5.24 A): 2 out of 6 assignments used, quality = 0.98: QD PHE 92 + HG LEU 62 OK 97 97 100 100 1.4-3.6 147/2.1=96, ~8212=67, 1852/4.3=56, 150/2288=53...(18) QD PHE 92 + HG LEU 362 OK 33 97 35 97 3.0-6.6 ~8216=73, 147/2278=31, 2301/2.1=27, 186/5.2=25...(12) HE22 GLN 59 - HG LEU 362 far 2 93 3 - 4.6-8.3 HE22 GLN 59 - HG LEU 62 far 0 93 0 - 6.8-10.5 H LEU 96 - HG LEU 62 far 0 99 0 - 7.4-9.5 H LEU 96 - HG LEU 362 far 0 99 0 - 9.7-11.8 Violated in 0 structures by 0.00 A. Peak 2299 from c13no.peaks (7.75, 1.39, 26.98 ppm; 5.50 A increased from 4.90 A): 2 out of 10 assignments used, quality = 0.93: H ALA 63 + HG LEU 62 OK 79 81 98 100 3.0-5.6 1878/3.0=81, 6.0=79, 4.6/2300=69, 2311/2.1=52...(15) H ALA 63 + HG LEU 362 OK 65 81 88 93 2.8-5.6 2303/2.1=52, 2311/2.1=41, 5.1/2279=31, 5.1/2278=27...(9) H GLY 94 - HG LEU 62 far 2 68 3 - 5.5-8.5 H GLU 90 - HG LEU 62 far 0 100 0 - 6.4-10.3 H HIS 51 - HG LEU 62 far 0 73 0 - 7.4-10.3 H ALA 117 - HG LEU 62 far 0 97 0 - 8.2-11.2 H GLY 94 - HG LEU 362 far 0 68 0 - 8.7-11.8 H GLU 90 - HG LEU 362 far 0 100 0 - 8.9-13.0 H ALA 117 - HG LEU 362 far 0 97 0 - 9.6-12.6 H HIS 51 - HG LEU 362 far 0 73 0 - 10.0-11.4 Violated in 0 structures by 0.00 A. Peak 2300 from c13no.peaks (8.14, 1.39, 26.98 ppm; 4.25 A increased from 3.77 A): 1 out of 6 assignments used, quality = 0.70: H LEU 62 + HG LEU 62 OK 70 85 83 100 2.8-4.8 883/3.0=68, 1877/3.0=67, 5.3=52, 2304/2.1=37...(18) H LEU 62 - HG LEU 362 far 11 85 13 - 3.7-6.0 H LEU 93 - HG LEU 62 far 2 100 3 - 4.3-7.9 H GLN 64 - HG LEU 362 far 0 97 0 - 5.3-8.1 H GLN 64 - HG LEU 62 far 0 97 0 - 5.5-8.4 H LEU 93 - HG LEU 362 far 0 100 0 - 7.7-11.2 Violated in 4 structures by 0.11 A. Peak 2301 from c13no.peaks (6.92, 0.48, 25.37 ppm; 4.44 A): 4 out of 10 assignments used, quality = 1.00: QD PHE 92 + QD1 LEU 62 OK 100 100 100 100 1.1-2.5 147/2.1=88, 144/3791=58, ~8212=50, 150/2270=49...(24) QD PHE 92 + QD1 LEU 362 OK 96 100 98 99 2.6-4.4 144/8267=57, ~8216=56, 147/2269=33, 2.2/2302=25...(22) HE22 GLN 59 + QD1 LEU 362 OK 53 100 55 96 3.8-5.6 1.7/852=47, 857=45, 3.5/2276=44, 5.5/2290=24...(11) HZ PHE 92 + QD1 LEU 62 OK 49 73 93 72 3.1-4.6 ~166=28, 2.2/2302=25, 5.8/2277=23, ~2309=19...(7) HZ PHE 92 - QD1 LEU 362 far 0 73 0 - 4.6-6.4 HE22 GLN 59 - QD1 LEU 62 far 0 100 0 - 4.7-7.3 H LEU 96 - QD1 LEU 62 far 0 85 0 - 5.4-8.0 H PHE 50 - QD1 LEU 62 far 0 81 0 - 7.1-9.7 H LEU 96 - QD1 LEU 362 far 0 85 0 - 7.3-8.0 H PHE 50 - QD1 LEU 362 far 0 81 0 - 7.6-9.6 Violated in 0 structures by 0.00 A. Peak 2302 from c13no.peaks (7.03, 0.48, 25.37 ppm; 4.95 A): 3 out of 6 assignments used, quality = 0.98: QE PHE 92 + QD1 LEU 62 OK 83 83 100 100 1.6-2.9 ~147=68, ~2308=68, 166/2.1=41, 4.4/2277=39...(19) QE PHE 92 + QD1 LEU 362 OK 80 83 100 97 2.6-4.9 ~8215=73, 2.2/2301=28, 187/4.8=24, 166/2.1=23...(15) QD PHE 50 + QD1 LEU 362 OK 37 100 68 55 3.3-5.8 277/1596=25, 75/8311=18, 80/2304=11, 2309/2.1=9 QD PHE 50 - QD1 LEU 62 poor 20 100 20 - 4.0-6.7 HD2 HIS 51 - QD1 LEU 62 far 0 99 0 - 7.3-10.7 HD2 HIS 51 - QD1 LEU 362 far 0 99 0 - 7.9-10.0 Violated in 0 structures by 0.00 A. Peak 2303 from c13no.peaks (7.75, 0.48, 25.37 ppm; 4.58 A): 2 out of 8 assignments used, quality = 0.78: H ALA 63 + QD1 LEU 362 OK 60 65 93 98 1.8-3.9 905=41, 2311/2.1=32, 202/2306=31, 176/889=28...(15) H ALA 63 + QD1 LEU 62 OK 46 65 70 100 2.8-5.1 5.1=71, 1878/3.1=51, 176/4.4=48, 2311/2.1=41...(18) H GLY 94 - QD1 LEU 62 far 0 83 0 - 4.9-7.1 H ALA 117 - QD1 LEU 62 far 0 100 0 - 6.7-7.7 H GLU 90 - QD1 LEU 62 far 0 99 0 - 6.8-8.8 H GLY 94 - QD1 LEU 362 far 0 83 0 - 7.0-8.5 H ALA 117 - QD1 LEU 362 far 0 100 0 - 8.0-10.0 H GLU 90 - QD1 LEU 362 far 0 99 0 - 8.6-10.0 Violated in 0 structures by 0.00 A. Peak 2304 from c13no.peaks (8.13, 0.48, 25.37 ppm; 4.22 A): 2 out of 6 assignments used, quality = 0.99: H LEU 62 + QD1 LEU 62 OK 95 95 100 100 1.4-4.1 4.4=90, 883/3.1=73, 2300/2.1=70, 1877/3.1=65...(23) H LEU 62 + QD1 LEU 362 OK 89 95 95 99 1.6-3.4 889=48, 176/8311=33, 883/2273=30, 877/2290=28...(20) H GLN 64 - QD1 LEU 362 poor 20 100 20 - 3.9-6.2 H LEU 93 - QD1 LEU 62 far 0 100 0 - 4.5-6.1 H GLN 64 - QD1 LEU 62 far 0 100 0 - 5.1-7.3 H LEU 93 - QD1 LEU 362 far 0 100 0 - 6.7-7.9 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 9 assignments used, quality = 0.75: H GLN 59 + QD1 LEU 362 OK 67 68 100 98 3.4-4.1 ~8214=45, 2.9/2290=42, 4.9/2276=29, 3.2/2275=25...(20) H GLN 59 + QD1 LEU 62 OK 25 68 40 90 3.7-5.4 2.9/2290=32, 161/4.4=22, 3.2/2275=17, 842=16...(19) H ALA 116 - QD1 LEU 62 far 0 97 0 - 4.7-5.8 H LEU 89 - QD1 LEU 62 far 0 99 0 - 4.9-7.6 H ALA 116 - QD1 LEU 362 far 0 97 0 - 6.4-8.0 H LEU 89 - QD1 LEU 362 far 0 99 0 - 7.1-8.1 H LEU 68 - QD1 LEU 362 far 0 100 0 - 8.0-10.4 H GLN 101 - QD1 LEU 62 far 0 85 0 - 9.2-11.0 H LEU 68 - QD1 LEU 62 far 0 100 0 - 9.2-10.7 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 4 assignments used, quality = 0.26: H LEU 65 + QD1 LEU 362 OK 26 85 43 72 5.0-6.9 202/905=33, 2315/2.1=28, 203/8304=26, 2315/2269=20 H ARG 66 - QD1 LEU 362 poor 19 63 30 - 4.9-6.9 H LEU 65 - QD1 LEU 62 far 2 85 3 - 5.5-7.5 H ARG 66 - QD1 LEU 62 far 0 63 0 - 6.1-7.1 Violated in 13 structures by 0.73 A. Peak 2307 from c13no.peaks (8.95, 0.48, 25.37 ppm; 5.50 A increased from 4.85 A): 1 out of 5 assignments used, quality = 0.61: H GLU 113 + QD1 LEU 62 OK 61 87 70 100 4.0-5.9 1274=87, 3.7/3791=78, 3.7/3792=71, 3818/3832=65...(8) H VAL 88 - QD1 LEU 62 far 0 95 0 - 6.2-7.7 H GLU 113 - QD1 LEU 362 far 0 87 0 - 6.3-8.4 H VAL 88 - QD1 LEU 362 far 0 95 0 - 7.1-8.3 H GLY 110 - QD1 LEU 62 far 0 63 0 - 9.1-10.7 Violated in 7 structures by 0.08 A. Peak 2308 from c13no.peaks (6.92, 0.29, 24.07 ppm; 3.79 A): 1 out of 10 assignments used, quality = 1.00: QD PHE 92 + QD2 LEU 62 OK 100 100 100 100 1.3-3.3 147=100, 2.4/8212=59, 144/3751=43, 145/2.1=40...(25) QD PHE 92 - QD2 LEU 362 far 15 100 15 - 3.5-4.7 HZ PHE 92 - QD2 LEU 62 far 0 73 0 - 4.0-6.7 HE22 GLN 59 - QD2 LEU 362 far 0 100 0 - 4.7-7.1 H LEU 96 - QD2 LEU 62 far 0 85 0 - 5.3-8.9 HE22 GLN 59 - QD2 LEU 62 far 0 100 0 - 5.5-8.6 HZ PHE 92 - QD2 LEU 362 far 0 73 0 - 5.8-7.4 H PHE 50 - QD2 LEU 62 far 0 81 0 - 6.3-9.0 H PHE 50 - QD2 LEU 362 far 0 81 0 - 8.4-11.2 H LEU 96 - QD2 LEU 362 far 0 85 0 - 8.5-9.9 Violated in 0 structures by 0.00 A. Peak 2309 from c13no.peaks (7.03, 0.29, 24.07 ppm; 4.79 A increased from 4.26 A): 4 out of 6 assignments used, quality = 0.98: QE PHE 92 + QD2 LEU 62 OK 91 93 98 100 2.8-4.9 2.2/147=93, 4.4/8212=59, 166=57, 4.4/3238=39...(21) QD PHE 50 + QD2 LEU 62 OK 55 97 58 99 3.3-6.2 1666/8209=52, 281/2374=52, 283/2375=46, 284/2361=38...(13) QE PHE 92 + QD2 LEU 362 OK 41 93 45 97 3.8-5.5 ~8306=65, 166=32, 2302/2.1=29, 187/4.8=28...(15) QD PHE 50 + QD2 LEU 362 OK 23 97 35 68 4.2-7.3 284/2261=23, 281/2374=23, 277/1595=16, 2302/2.1=13...(7) HD2 HIS 51 - QD2 LEU 62 far 0 100 0 - 6.9-10.8 HD2 HIS 51 - QD2 LEU 362 far 0 100 0 - 9.2-11.7 Violated in 0 structures by 0.00 A. Peak 2310 from c13no.peaks (7.37, 0.29, 24.07 ppm; 5.50 A increased from 5.32 A): 1 out of 6 assignments used, quality = 0.42: QE PHE 47 + QD2 LEU 62 OK 42 100 43 100 4.7-6.3 3154/3141=62, 315/2367=58, 425/2317=54, 318/2261=53...(10) H GLU 67 - QD2 LEU 362 far 8 78 10 - 5.1-9.3 H GLU 67 - QD2 LEU 62 far 0 78 0 - 5.6-8.5 QE PHE 47 - QD2 LEU 362 far 0 100 0 - 6.1-9.3 HZ2 TRP 72 - QD2 LEU 62 far 0 100 0 - 8.4-10.5 HZ2 TRP 72 - QD2 LEU 362 far 0 100 0 - 9.4-13.8 Violated in 12 structures by 0.25 A. Peak 2311 from c13no.peaks (7.75, 0.29, 24.07 ppm; 4.64 A increased from 4.37 A): 2 out of 10 assignments used, quality = 0.91: H ALA 63 + QD2 LEU 62 OK 77 81 95 100 2.9-4.8 5.1=74, 1878/3.1=63, 176/4.4=58, 3.6/779=57...(23) H ALA 63 + QD2 LEU 362 OK 59 81 75 98 1.4-5.4 2303/2.1=43, 897/3752=38, 904=33, 2299/2.1=25...(18) H GLY 94 - QD2 LEU 62 poor 15 68 23 - 4.1-7.2 H GLU 90 - QD2 LEU 62 far 0 100 0 - 5.1-7.5 H HIS 51 - QD2 LEU 62 far 0 73 0 - 5.5-9.3 H ALA 117 - QD2 LEU 62 far 0 97 0 - 7.2-9.5 H GLU 90 - QD2 LEU 362 far 0 100 0 - 7.7-10.5 H HIS 51 - QD2 LEU 362 far 0 73 0 - 7.8-10.4 H GLY 94 - QD2 LEU 362 far 0 68 0 - 8.1-10.0 H ALA 117 - QD2 LEU 362 far 0 97 0 - 8.5-10.5 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): 1 out of 5 assignments used, quality = 0.79: H GLN 91 + QD2 LEU 62 OK 79 99 80 100 4.3-5.8 413/2317=77, 1155/8208=63, 1159/8207=60, 3155/3141=54...(17) H ALA 115 - QD2 LEU 62 far 0 81 0 - 6.0-8.2 H GLN 91 - QD2 LEU 362 far 0 99 0 - 6.9-9.6 H VAL 119 - QD2 LEU 62 far 0 76 0 - 8.6-11.2 H ALA 115 - QD2 LEU 362 far 0 81 0 - 8.7-9.7 Violated in 8 structures by 0.07 A. Peak 2313 from c13no.peaks (8.14, 0.29, 24.07 ppm; 4.46 A increased from 3.76 A): 3 out of 7 assignments used, quality = 0.95: H LEU 62 + QD2 LEU 62 OK 85 85 100 100 1.3-4.4 4.4=100 H LEU 62 + QD2 LEU 362 OK 52 85 63 99 2.5-5.1 889/2.1=38, 888=33, 4.4/2260=29, 883/152=26...(23) H LEU 93 + QD2 LEU 62 OK 25 100 25 99 4.0-6.2 440/147=61, 1173=53, 419/2317=52, 4.7/8212=49...(10) H GLN 64 - QD2 LEU 362 poor 19 97 20 - 3.9-7.6 H GLN 64 - QD2 LEU 62 far 0 97 0 - 4.7-6.4 H LEU 93 - QD2 LEU 362 far 0 100 0 - 7.4-9.2 HE1 HIS 51 - QD2 LEU 62 far 0 85 0 - 9.9-14.0 Violated in 0 structures by 0.00 A. Peak 2314 from c13no.peaks (8.52, 0.29, 24.07 ppm; 4.33 A): 0 out of 9 assignments used, quality = 0.00: H LEU 89 + QD2 LEU 62 far 12 99 13 - 3.3-6.4 H GLN 59 + QD2 LEU 362 far 3 68 5 - 4.3-6.4 H GLN 59 + QD2 LEU 62 far 3 68 5 - 4.4-7.1 H ALA 116 + QD2 LEU 62 far 0 97 0 - 5.3-7.6 H LEU 89 + QD2 LEU 362 far 0 99 0 - 6.1-8.2 H LEU 68 + QD2 LEU 362 far 0 100 0 - 6.9-11.1 H LEU 68 + QD2 LEU 62 far 0 100 0 - 6.9-9.2 H ALA 116 + QD2 LEU 362 far 0 97 0 - 7.2-8.8 H GLN 101 + QD2 LEU 62 far 0 85 0 - 9.2-12.6 Violated in 6 structures by 0.02 A. Peak 2315 from c13no.peaks (8.64, 0.29, 24.07 ppm; 5.50 A increased from 4.60 A): 2 out of 2 assignments used, quality = 0.79: H LEU 65 + QD2 LEU 62 OK 66 95 70 100 4.2-6.2 203/3.9=71, 930/2366=62, 938=61, 935/2375=60...(15) H LEU 65 + QD2 LEU 362 OK 37 95 40 97 4.3-8.6 2306/2.1=78, 938=33, 936/2261=32, 202/2311=27...(9) Violated in 1 structures by 0.02 A. Peak 2316 from c13no.peaks (8.94, 0.29, 24.07 ppm; 4.73 A): 1 out of 5 assignments used, quality = 0.29: H VAL 88 + QD2 LEU 62 OK 29 85 35 99 4.4-6.9 1124=66, 4.0/8207=60, 3.0/3141=57, 4.7/1133=40...(9) H GLU 113 - QD2 LEU 62 far 7 96 8 - 3.8-6.5 H VAL 88 - QD2 LEU 362 far 0 85 0 - 5.7-8.8 H GLU 113 - QD2 LEU 362 far 0 96 0 - 6.6-7.9 H GLY 110 - QD2 LEU 62 far 0 78 0 - 8.1-10.9 Violated in 13 structures by 0.50 A. Peak 2317 from c13no.peaks (9.16, 0.29, 24.07 ppm; 4.60 A): 1 out of 2 assignments used, quality = 0.98: H PHE 92 + QD2 LEU 62 OK 98 98 100 100 3.0-4.2 1172=82, 4.0/8212=60, 4.5/147=57, 3.0/3228=56...(20) H PHE 92 - QD2 LEU 362 far 0 98 0 - 5.2-8.1 Violated in 0 structures by 0.00 A. Peak 2318 from c13no.peaks (7.73, 4.10, 55.75 ppm; 3.53 A): 1 out of 5 assignments used, quality = 1.00: H ALA 63 + HA ALA 63 OK 100 100 100 100 2.5-2.9 3.0=100 H GLU 90 - HA ALA 363 far 0 93 0 - 5.7-8.6 H ALA 63 - HA ALA 363 far 0 100 0 - 6.1-8.6 H ALA 117 - HA ALA 363 far 0 65 0 - 8.8-10.7 H HIS 51 - HA ALA 63 far 0 99 0 - 9.0-10.0 Violated in 0 structures by 0.00 A. Peak 2319 from c13no.peaks (8.67, 4.10, 55.75 ppm; 4.76 A increased from 4.23 A): 1 out of 2 assignments used, quality = 0.91: H ARG 66 + HA ALA 63 OK 91 98 98 96 3.4-4.7 213=57, 208/3.6=53, 942/2418=24, 3162/3151=19...(11) H ARG 66 - HA ALA 363 far 0 98 0 - 5.9-8.1 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 6 assignments used, quality = 0.78: H GLN 64 + HA ALA 63 OK 78 78 100 100 3.5-3.6 3.6=100 H LEU 62 - HA ALA 63 far 0 95 0 - 4.5-5.0 H LEU 62 - HA ALA 363 far 0 95 0 - 5.5-8.2 H LEU 93 - HA ALA 363 far 0 65 0 - 6.5-7.9 H GLN 64 - HA ALA 363 far 0 78 0 - 7.9-10.8 H LEU 93 - HA ALA 63 far 0 65 0 - 9.8-11.5 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 5 assignments used, quality = 0.79: HG2 GLN 64 + QB ALA 63 OK 79 85 95 98 2.4-4.7 2326=66, 2339/1697=56, 3.5/917=40, 895/2.9=33...(8) HB3 ASP 120 - QB ALA 117 far 0 36 0 - 4.1-5.6 HG2 GLN 64 - QB ALA 417 far 0 48 0 - 7.1-9.1 HG2 GLN 64 - QB ALA 363 far 0 85 0 - 9.1-11.9 HB3 ASP 120 - QB ALA 363 far 0 68 0 - 9.6-12.1 Violated in 1 structures by 0.05 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 2.5-3.0 3.0=100 HG2 GLN 71 + QB GLN 71 OK 74 74 100 100 2.3-2.4 2.5=100 HG2 GLN 64 - HB2 GLU 60 far 1 56 3 - 3.2-7.1 HG2 GLN 64 - QB GLU 67 far 0 68 0 - 4.6-7.1 HG2 GLN 71 - QB GLU 67 far 0 53 0 - 5.0-6.4 QB PRO 40 - QB GLN 71 far 0 83 0 - 5.2-7.1 HB3 ASP 120 - HB2 GLU 360 far 0 55 0 - 6.1-9.1 HA ARG 44 - QB GLN 71 far 0 87 0 - 7.8-9.4 HG2 GLN 71 - HB3 GLN 64 far 0 87 0 - 8.6-10.2 HA ARG 44 - HB3 GLN 64 far 0 98 0 - 8.9-11.4 HA ARG 44 - QB GLU 67 far 0 64 0 - 9.3-10.2 Violated in 0 structures by 0.00 A. Peak 2323 from c13no.peaks (2.14, 2.28, 29.07 ppm; 2.84 A): 1 out of 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 - 3.5-8.4 QB GLU 67 - HB2 GLN 64 far 0 76 0 - 4.6-6.4 HB2 GLU 60 - HB2 GLN 64 far 0 85 0 - 5.5-9.1 QB GLU 85 - HB2 GLN 364 far 0 78 0 - 7.3-10.3 QG GLU 53 - HB2 GLN 64 far 0 99 0 - 8.1-10.0 Violated in 0 structures by 0.00 A. Peak 2324 from c13no.peaks (2.48, 2.28, 29.07 ppm; 3.44 A): 1 out of 8 assignments used, quality = 1.00: HG3 GLN 64 + HB2 GLN 64 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 GLU 113 - HB2 GLN 364 far 7 96 8 - 1.6-6.4 HG2 GLN 59 - HB2 GLN 64 far 0 71 0 - 7.8-12.9 HG3 GLN 59 - HB2 GLN 64 far 0 63 0 - 8.2-13.5 HG2 GLN 59 - HB2 GLN 364 far 0 71 0 - 9.2-13.0 QB GLU 90 - HB2 GLN 64 far 0 99 0 - 9.2-13.0 HG3 GLN 59 - HB2 GLN 364 far 0 63 0 - 9.3-12.4 HG3 GLN 71 - HB2 GLN 64 far 0 63 0 - 9.8-12.6 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 3 assignments used, quality = 1.00: HG2 GLN 64 + HG3 GLN 64 OK 100 100 100 100 1.8-1.8 1.8=100 HA ARG 44 - HG3 GLN 64 far 0 100 0 - 7.9-12.8 HG2 GLN 71 - HG3 GLN 64 far 0 76 0 - 8.9-12.6 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 4 assignments used, quality = 0.87: QB ALA 63 + HG2 GLN 64 OK 87 92 95 100 2.4-4.7 2321=78, 911/907=69, 900/895=49, 917/912=42...(8) QG ARG 66 - HG2 GLN 64 far 0 65 0 - 4.8-7.6 QB ALA 63 - HG2 GLN 364 far 0 92 0 - 9.1-11.9 QG ARG 66 - HG2 GLN 364 far 0 65 0 - 9.7-12.4 Violated in 1 structures by 0.04 A. Peak 2327 from c13no.peaks (1.02, 2.73, 34.43 ppm; 4.58 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 87 + HG2 GLN 364 far 0 89 0 - 8.3-9.5 QD2 LEU 87 + HG2 GLN 64 far 0 89 0 - 8.9-10.9 Violated in 20 structures by 3.94 A. Peak 2328 from c13no.peaks (1.02, 2.28, 29.07 ppm; 4.62 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 87 + HB2 GLN 364 far 0 89 0 - 7.8-9.3 QD2 LEU 87 + HB2 GLN 64 far 0 89 0 - 9.2-10.2 Violated in 20 structures by 3.39 A. Peak 2329 from c13no.peaks (4.30, 2.73, 34.43 ppm; 4.55 A): 1 out of 3 assignments used, quality = 0.25: HA ALA 61 + HG2 GLN 64 OK 25 87 45 64 3.6-6.2 207/2340=37, 7.0/895=24, 7.3/2326=23 HB2 SER 111 - HG2 GLN 364 far 0 97 0 - 5.0-9.6 HB THR 56 - HG2 GLN 64 far 0 99 0 - 6.3-9.4 Violated in 12 structures by 0.49 A. Peak 2330 from c13no.peaks (4.30, 2.28, 29.07 ppm; 4.19 A): 0 out of 3 assignments used, quality = 0.00: HA ALA 61 + HB2 GLN 64 far 2 95 3 - 3.8-6.0 HB2 SER 111 + HB2 GLN 364 far 0 99 0 - 5.7-10.3 HB THR 56 + HB2 GLN 64 far 0 95 0 - 8.1-10.9 Violated in 20 structures by 0.89 A. Peak 2331 from c13no.peaks (4.12, 2.14, 29.07 ppm; 3.12 A): 1 out of 19 assignments used, quality = 1.00: HA GLN 64 + HB3 GLN 64 OK 100 100 100 100 2.2-2.4 3.0=100 HA GLN 64 - QB GLU 67 poor 20 68 45 64 2.2-4.5 2454/2.5=33, 214/3.3=33, 1340=15, 213/6.3=4 HA TYR 52 - HB2 GLU 60 far 5 40 13 - 2.4-5.4 HA ALA 63 - QB GLU 67 far 0 49 0 - 4.4-7.0 HD2 PRO 112 - QB GLU 367 far 0 61 0 - 4.7-8.4 HA PHE 50 - HB3 GLN 64 far 0 83 0 - 5.1-6.8 HD2 PRO 112 - HB2 GLU 360 far 0 50 0 - 5.2-9.7 HD2 PRO 112 - HB3 GLN 364 far 0 96 0 - 5.7-9.2 HA GLN 64 - HB2 GLU 60 far 0 56 0 - 6.2-9.8 HA PHE 50 - HB2 GLU 60 far 0 40 0 - 6.3-8.9 HA ALA 63 - HB3 GLN 64 far 0 83 0 - 6.4-6.6 HA ALA 63 - HB2 GLU 60 far 0 40 0 - 6.6-8.4 HA ARG 74 - QB GLN 371 far 0 84 0 - 7.3-8.5 HA ARG 74 - QB GLN 71 far 0 84 0 - 7.4-8.1 HA PHE 50 - QB GLU 67 far 0 49 0 - 8.6-11.0 HA GLN 64 - QB GLN 71 far 0 91 0 - 9.4-10.6 HA ALA 63 - QB GLU 367 far 0 49 0 - 9.4-11.8 HA TYR 52 - HB3 GLN 64 far 0 83 0 - 9.8-10.9 HA ARG 74 - QB GLU 367 far 0 62 0 - 9.8-12.0 Violated in 0 structures by 0.00 A. Peak 2332 from c13no.peaks (4.30, 2.14, 29.07 ppm; 3.83 A): 0 out of 10 assignments used, quality = 0.00: HB THR 56 + HB2 GLU 60 far 7 49 15 - 3.3-5.2 HA ALA 61 + HB2 GLU 60 far 0 49 0 - 4.6-5.6 HB2 SER 111 + QB GLU 367 far 0 66 0 - 5.5-9.0 HA ALA 61 + HB3 GLN 64 far 0 95 0 - 5.5-7.5 HA ALA 55 + HB2 GLU 60 far 0 34 0 - 6.4-8.4 HB2 SER 111 + HB3 GLN 364 far 0 99 0 - 6.6-9.8 HB2 SER 111 + HB2 GLU 360 far 0 55 0 - 6.6-10.9 HB THR 56 + HB3 GLN 64 far 0 95 0 - 8.2-11.5 HA ALA 61 + QB GLU 67 far 0 60 0 - 8.7-10.6 HA3 GLY 110 + QB GLU 367 far 0 44 0 - 9.6-13.5 Violated in 12 structures by 0.21 A. Peak 2333 from c13no.peaks (2.48, 2.73, 34.43 ppm; 2.49 A): 1 out of 5 assignments used, quality = 1.00: HG3 GLN 64 + HG2 GLN 64 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLU 113 - HG2 GLN 364 poor 6 89 30 21 1.4-4.4 3841/2321=9, 908/907=6, 913/912=5, 1339/159=3 HG2 GLN 59 - HG2 GLN 64 far 0 83 0 - 7.2-11.4 HG2 GLN 59 - HG2 GLN 364 far 0 83 0 - 8.8-12.5 HB3 CYS 69 - HG2 GLN 64 far 0 68 0 - 9.5-11.9 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 4 assignments used, quality = 0.88: HB2 GLN 64 + HG3 GLN 64 OK 88 100 90 97 2.2-3.0 3.0=80, 1.8/2335=60, 909/2351=29, 931/2352=20...(8) HB2 LEU 89 - HG3 GLN 364 far 0 89 0 - 5.5-11.8 HG3 GLU 67 - HG3 GLN 64 far 0 60 0 - 5.7-8.9 HG3 GLU 114 - HG3 GLN 364 far 0 95 0 - 7.4-10.8 Violated in 1 structures by 0.01 A. Peak 2335 from c13no.peaks (2.14, 2.48, 34.43 ppm; 2.90 A increased from 2.73 A): 1 out of 8 assignments used, quality = 0.97: HB3 GLN 64 + HG3 GLN 64 OK 97 100 98 100 2.4-3.0 3.0=95, 1.8/2334=71, 1340/3.7=30, 2347/2351=29...(11) HB2 GLU 60 - HG3 GLN 64 far 0 85 0 - 3.8-8.3 QB GLU 67 - HG3 GLN 64 far 0 76 0 - 4.5-7.8 HB2 LEU 68 - HG3 GLN 64 far 0 87 0 - 4.5-9.1 QG GLU 53 - HG3 GLN 64 far 0 99 0 - 6.8-10.0 QB GLU 85 - HG3 GLN 364 far 0 78 0 - 7.7-10.9 QG GLU 90 - HG3 GLN 364 far 0 100 0 - 9.4-15.2 QB GLN 71 - HG3 GLN 64 far 0 100 0 - 10.0-13.2 Violated in 2 structures by 0.00 A. Peak 2336 from c13no.peaks (6.88, 2.73, 34.43 ppm; 4.14 A): 1 out of 3 assignments used, quality = 1.00: HE22 GLN 64 + HG2 GLN 64 OK 100 100 100 100 3.4-3.9 3.5=100 H PHE 50 - HG2 GLN 64 far 2 85 3 - 3.5-8.7 HZ PHE 92 - HG2 GLN 364 far 0 90 0 - 7.6-11.3 Violated in 0 structures by 0.00 A. Peak 2337 from c13no.peaks (7.66, 2.73, 34.43 ppm; 3.77 A): 1 out of 2 assignments used, quality = 1.00: HE21 GLN 64 + HG2 GLN 64 OK 100 100 100 100 2.1-3.1 3.5=100 H PHE 47 - HG2 GLN 64 far 0 99 0 - 7.8-11.6 Violated in 0 structures by 0.00 A. Peak 2338 from c13no.peaks (7.35, 2.73, 34.43 ppm; 4.64 A): 0 out of 1 assignment used, quality = 0.00: QE PHE 47 + HG2 GLN 64 far 0 89 0 - 6.7-9.3 Violated in 20 structures by 3.93 A. Peak 2339 from c13no.peaks (8.13, 2.73, 34.43 ppm; 3.46 A): 1 out of 5 assignments used, quality = 0.97: H GLN 64 + HG2 GLN 64 OK 97 100 98 100 1.3-3.5 907=100, 2351/1.8=67, 909/3.0=58, 3.0/159=52...(15) H LEU 62 - HG2 GLN 64 far 0 95 0 - 5.4-6.9 H LEU 93 - HG2 GLN 364 far 0 100 0 - 8.7-12.4 HE1 HIS 51 - HG2 GLN 64 far 0 71 0 - 9.3-13.2 H LEU 62 - HG2 GLN 364 far 0 95 0 - 9.9-12.0 Violated in 1 structures by 0.00 A. Peak 2340 from c13no.peaks (8.63, 2.73, 34.43 ppm; 4.58 A): 1 out of 1 assignment used, quality = 0.97: H LEU 65 + HG2 GLN 64 OK 97 100 98 100 1.8-4.6 939=90, 2352/1.8=84, 931/3.0=81, 201/2339=77...(15) Violated in 0 structures by 0.00 A. Peak 2341 from c13no.peaks (7.35, 2.14, 29.07 ppm; 4.24 A increased from 3.57 A): 1 out of 9 assignments used, quality = 0.91: H TRP 72 + QB GLN 71 OK 91 91 100 100 3.9-4.0 3.9=100 QE PHE 47 - QB GLU 67 far 0 46 0 - 6.1-8.1 QE PHE 47 - HB3 GLN 64 far 0 78 0 - 7.1-8.6 HZ2 TRP 72 - QB GLN 71 far 0 74 0 - 7.9-9.2 H TRP 72 - QB GLU 67 far 0 68 0 - 8.2-9.5 QE PHE 47 - QB GLU 367 far 0 46 0 - 8.4-9.5 HZ2 TRP 72 - QB GLU 367 far 0 53 0 - 8.4-10.1 QE PHE 47 - QB GLN 71 far 0 65 0 - 8.6-9.5 HZ2 TRP 72 - QB GLU 67 far 0 53 0 - 9.3-11.0 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 - 6.1-8.4 Violated in 20 structures by 2.47 A. Peak 2343 from c13no.peaks (8.13, 2.28, 29.07 ppm; 3.63 A): 1 out of 2 assignments used, quality = 1.00: H GLN 64 + HB2 GLN 64 OK 100 100 100 100 2.1-3.0 909=100, 2347/1.8=74, 2339/3.0=59, 2351/2334=59...(17) H LEU 62 - HB2 GLN 64 far 0 95 0 - 5.7-7.2 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 2.1-3.2 931=97, 2348/1.8=78, 201/909=69, 2352/2334=60...(14) 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 7 assignments used, quality = 1.00: H GLN 64 + HA GLN 64 OK 100 100 100 100 2.7-2.8 3.0=100 H LEU 62 - HA TYR 52 far 0 62 0 - 5.1-6.8 HE1 HIS 51 - HA TYR 52 far 0 43 0 - 6.6-8.0 H LEU 62 - HA GLN 64 far 0 95 0 - 7.0-7.8 H GLN 64 - HA TYR 52 far 0 70 0 - 7.9-8.9 H LEU 93 - HA GLN 364 far 0 100 0 - 9.1-11.8 H LEU 93 - HA TYR 52 far 0 71 0 - 9.9-10.6 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 - 8.6-10.1 Violated in 0 structures by 0.00 A. Peak 2347 from c13no.peaks (8.13, 2.14, 29.07 ppm; 3.60 A): 1 out of 11 assignments used, quality = 1.00: H GLN 64 + HB3 GLN 64 OK 100 100 100 100 3.3-3.6 910=97, 909/1.8=83, 3.0/1340=59, 2339/3.0=58...(18) H GLN 64 - HB2 GLU 60 far 0 56 0 - 4.1-7.2 H GLN 64 - QB GLU 67 far 0 67 0 - 4.2-6.8 H LEU 62 - HB2 GLU 60 far 0 49 0 - 4.6-6.1 H LEU 62 - HB3 GLN 64 far 0 95 0 - 7.2-8.5 H LEU 62 - QB GLU 67 far 0 60 0 - 7.8-10.4 H LEU 93 - HB2 GLU 360 far 0 56 0 - 8.1-11.0 H LEU 62 - HB2 GLU 360 far 0 49 0 - 8.3-11.5 HE1 HIS 51 - HB2 GLU 60 far 0 33 0 - 8.7-11.7 H LEU 45 - QB GLN 71 far 0 65 0 - 8.7-10.5 H LEU 93 - QB GLU 367 far 0 68 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 2348 from c13no.peaks (8.63, 2.14, 29.07 ppm; 4.05 A increased from 3.60 A): 1 out of 4 assignments used, quality = 0.97: H LEU 65 + HB3 GLN 64 OK 97 100 98 100 3.3-4.1 932=98, 931/1.8=86, 201/2347=61, 3.6/1340=60...(16) H LEU 65 - QB GLU 67 far 0 67 0 - 4.4-6.4 H LEU 65 - HB2 GLU 60 far 0 56 0 - 6.5-9.1 HE ARG 44 - QB GLN 71 far 0 91 0 - 7.3-11.3 Violated in 2 structures by 0.01 A. Peak 2349 from c13no.peaks (4.30, 2.48, 34.43 ppm; 3.84 A): 0 out of 3 assignments used, quality = 0.00: HA ALA 61 + HG3 GLN 64 far 9 95 10 - 3.7-5.8 HB2 SER 111 + HG3 GLN 364 far 0 99 0 - 5.8-9.8 HB THR 56 + HG3 GLN 64 far 0 95 0 - 5.9-10.3 Violated in 18 structures by 0.54 A. Peak 2351 from c13no.peaks (8.13, 2.48, 34.43 ppm; 3.60 A): 1 out of 3 assignments used, quality = 0.92: H GLN 64 + HG3 GLN 64 OK 92 100 93 100 2.0-4.2 907/1.8=77, 908=73, 909/2334=66, 2347/2335=56...(17) H LEU 62 - HG3 GLN 64 far 0 99 0 - 5.2-7.5 H LEU 93 - HG3 GLN 364 far 0 99 0 - 9.3-12.9 Violated in 1 structures by 0.03 A. Peak 2352 from c13no.peaks (8.63, 2.48, 34.43 ppm; 4.27 A): 1 out of 1 assignment used, quality = 0.92: H LEU 65 + HG3 GLN 64 OK 92 100 93 100 1.9-4.4 931/2334=75, 939/1.8=72, 2348/2335=67, 201/2351=66...(12) Violated in 2 structures by 0.01 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 3.4-4.1 3.5=100 H PHE 50 - HG3 GLN 64 far 2 85 3 - 4.1-8.5 HZ PHE 92 - HG3 GLN 364 far 0 90 0 - 7.8-12.1 Violated in 0 structures by 0.00 A. Peak 2354 from c13no.peaks (7.34, 2.48, 34.43 ppm; 4.44 A): 0 out of 1 assignment used, quality = 0.00: QE PHE 47 + HG3 GLN 64 far 0 63 0 - 6.1-9.4 Violated in 20 structures by 4.04 A. Peak 2355 from c13no.peaks (3.79, 1.35, 44.11 ppm; 4.34 A): 2 out of 11 assignments used, quality = 0.99: HA ARG 66 + HB3 LEU 65 OK 96 99 98 100 3.7-4.3 3.0/943=71, 2431/3.1=44, 3.6/954=39, 6.1=37...(17) HA LEU 62 + HB3 LEU 65 OK 67 97 70 100 3.8-4.6 2356/1.8=76, 203/933=53, 2380/3.0=47, 2369/3.1=40...(14) HA ARG 66 - HB3 LEU 365 far 0 99 0 - 6.3-9.5 HD3 PRO 112 - HB3 LEU 65 far 0 93 0 - 7.1-9.5 HA LEU 62 - HB3 LEU 365 far 0 97 0 - 8.0-11.5 HA LEU 84 - HB3 LEU 65 far 0 60 0 - 8.1-11.2 HA LEU 84 - HB3 LEU 365 far 0 60 0 - 8.5-10.6 HA LEU 45 - HB3 LEU 65 far 0 60 0 - 9.0-11.4 HA3 GLY 94 - HB3 LEU 65 far 0 100 0 - 9.4-11.5 HD3 PRO 112 - HB3 LEU 365 far 0 93 0 - 9.6-11.9 HA GLU 113 - HB3 LEU 365 far 0 99 0 - 9.7-11.1 Violated in 0 structures by 0.00 A. Peak 2356 from c13no.peaks (3.78, 1.95, 44.11 ppm; 4.27 A): 1 out of 11 assignments used, quality = 0.96: HA LEU 62 + HB2 LEU 65 OK 96 100 98 98 3.2-4.3 203/930=51, 2380/3.0=42, 3.9/2366=36, 2369/3.1=36...(13) HA ARG 66 - HB2 LEU 65 far 0 89 0 - 5.2-5.6 HA2 GLY 94 - HB2 LEU 65 far 0 68 0 - 6.6-8.6 HD3 PRO 112 - HB2 LEU 65 far 0 76 0 - 7.0-10.3 HA ARG 66 - HB2 LEU 365 far 0 89 0 - 8.0-10.9 HA3 GLY 94 - HB2 LEU 65 far 0 100 0 - 8.3-10.1 HA GLU 113 - HB2 LEU 365 far 0 92 0 - 8.6-10.4 HA LEU 45 - HB2 LEU 65 far 0 83 0 - 9.0-10.4 HA LEU 62 - HB2 LEU 365 far 0 100 0 - 9.1-11.6 HA LEU 84 - HB2 LEU 65 far 0 83 0 - 9.7-12.6 HA LEU 84 - HB2 LEU 365 far 0 83 0 - 9.9-11.4 Violated in 2 structures by 0.02 A. Peak 2357 from c13no.peaks (1.35, 0.75, 26.34 ppm; 3.55 A): 1 out of 9 assignments used, quality = 1.00: HB3 LEU 65 + QD1 LEU 65 OK 100 100 100 100 1.9-3.1 3.1=100 HB3 LEU 89 - QD1 LEU 65 far 0 87 0 - 5.6-8.8 HB3 LEU 65 - QD1 LEU 365 far 0 100 0 - 5.6-8.1 HB3 LEU 89 - QD1 LEU 365 far 0 87 0 - 6.3-9.0 HB3 LEU 93 - QD1 LEU 65 far 0 87 0 - 6.7-9.3 HB3 LEU 86 - QD1 LEU 65 far 0 95 0 - 6.9-10.6 HB3 LEU 86 - QD1 LEU 365 far 0 95 0 - 9.6-12.0 Violated in 0 structures by 0.00 A. Peak 2358 from c13no.peaks (1.95, 0.75, 26.34 ppm; 3.55 A): 1 out of 8 assignments used, quality = 1.00: HB2 LEU 65 + QD1 LEU 65 OK 100 100 100 100 2.4-3.2 3.1=100 HB3 GLU 113 - QD1 LEU 365 far 0 65 0 - 5.5-9.3 HB2 LEU 93 - QD1 LEU 65 far 0 92 0 - 5.9-9.0 HB2 LEU 65 - QD1 LEU 365 far 0 100 0 - 6.7-8.5 QB ARG 46 - QD1 LEU 65 far 0 81 0 - 7.4-9.2 HB3 GLU 113 - QD1 LEU 65 far 0 65 0 - 9.0-11.1 HB2 LEU 93 - QD1 LEU 365 far 0 92 0 - 9.8-11.5 HB3 GLU 81 - QD1 LEU 365 far 0 99 0 - 9.9-13.8 Violated in 0 structures by 0.00 A. Peak 2359 from c13no.peaks (3.26, 0.60, 25.69 ppm; 4.38 A increased from 3.90 A): 1 out of 8 assignments used, quality = 0.92: HB2 PHE 50 + QD2 LEU 65 OK 92 100 93 100 2.1-4.5 2014=100, 2.5/281=89, 1.8/2011=72, ~283=49...(10) HB2 PHE 47 - QD2 LEU 65 far 0 89 0 - 4.6-6.5 HD2 ARG 70 - QD2 LEU 65 far 0 63 0 - 6.3-11.2 HD2 ARG 70 - QD2 LEU 365 far 0 63 0 - 8.2-11.9 QD ARG 46 - QD2 LEU 65 far 0 100 0 - 8.9-10.4 HB2 PHE 50 - QD2 LEU 365 far 0 100 0 - 9.1-10.9 HA LEU 73 - QD2 LEU 65 far 0 81 0 - 9.6-12.2 HD3 PRO 97 - QD2 LEU 65 far 0 83 0 - 9.7-12.1 Violated in 2 structures by 0.01 A. Peak 2360 from c13no.peaks (3.07, 0.60, 25.69 ppm; 4.23 A): 1 out of 7 assignments used, quality = 0.31: HD2 ARG 66 + QD2 LEU 65 OK 31 92 35 97 1.9-6.1 2.5/8295=50, ~8283=40, 940/947=39, 8286/2.1=27...(15) HB3 PHE 92 - QD2 LEU 65 poor 17 76 23 - 3.7-5.7 HB2 PHE 92 - QD2 LEU 65 poor 16 63 25 - 2.5-6.8 HD2 ARG 66 - QD2 LEU 365 far 0 92 0 - 4.5-8.2 HB3 PHE 92 - QD2 LEU 365 far 0 76 0 - 5.3-7.4 HB2 PHE 92 - QD2 LEU 365 far 0 63 0 - 5.4-8.5 HB2 CYS 49 - QD2 LEU 65 far 0 99 0 - 7.3-9.0 Violated in 10 structures by 0.55 A. Peak 2361 from c13no.peaks (0.29, 0.75, 26.34 ppm; 3.78 A): 2 out of 7 assignments used, quality = 0.99: QD2 LEU 62 + QD1 LEU 65 OK 99 99 100 100 1.4-3.6 2261=54, 2374/2.1=47, 8215/8289=35, 2.1/2280=33...(25) QD2 LEU 62 + QD1 LEU 365 OK 55 99 73 77 1.8-5.7 2261=35, 2374/2.1=21, 2.1/2280=12, 888/887=11...(11) QD1 LEU 73 - QD1 LEU 65 far 0 95 0 - 6.7-9.3 QD1 LEU 73 - QD1 LEU 365 far 0 95 0 - 7.6-9.5 HB3 ARG 44 - QD1 LEU 65 far 0 100 0 - 8.3-10.2 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 10 assignments used, quality = 0.99: HG LEU 65 + QD1 LEU 65 OK 99 99 100 100 2.1-2.1 2.1=100 QD2 LEU 87 - QD1 LEU 365 far 0 90 0 - 3.7-6.0 QD2 LEU 87 - QD1 LEU 65 far 0 90 0 - 4.2-6.0 HG LEU 65 - QD1 LEU 365 far 0 99 0 - 5.6-7.3 QD2 LEU 68 - QD1 LEU 65 far 0 90 0 - 5.7-7.5 QG2 VAL 119 - QD1 LEU 365 far 0 100 0 - 9.2-11.2 QD2 LEU 68 - QD1 LEU 365 far 0 90 0 - 9.3-11.1 QG2 VAL 119 - QD1 LEU 65 far 0 100 0 - 9.4-11.1 Violated in 0 structures by 0.00 A. Peak 2363 from c13no.peaks (0.75, 0.98, 27.31 ppm; 3.58 A): 1 out of 7 assignments used, quality = 1.00: QD1 LEU 65 + HG LEU 65 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 65 - HG LEU 365 far 0 100 0 - 5.6-7.3 QD1 LEU 87 - HG LEU 65 far 0 92 0 - 5.7-9.2 QD2 LEU 89 - HG LEU 65 far 0 89 0 - 7.1-9.3 QD2 LEU 89 - HG LEU 365 far 0 89 0 - 7.2-11.2 QD1 LEU 87 - HG LEU 365 far 0 92 0 - 8.5-9.8 QD1 LEU 84 - HG LEU 365 far 0 92 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 2364 from c13no.peaks (0.92, 1.35, 44.11 ppm; 4.97 A increased from 3.97 A): 1 out of 6 assignments used, quality = 0.78: QG1 VAL 88 + HB3 LEU 65 OK 78 96 95 85 3.2-5.3 8207/2367=43, ~3140=35, 2762/315=35, 1169/1168=22...(7) QG1 VAL 88 - HB3 LEU 365 far 5 96 5 - 4.9-7.6 QD2 LEU 86 - HB3 LEU 65 far 0 60 0 - 5.9-7.7 QD1 LEU 93 - HB3 LEU 65 far 0 90 0 - 9.1-10.4 QD2 LEU 86 - HB3 LEU 365 far 0 60 0 - 9.5-11.6 Violated in 3 structures by 0.03 A. Peak 2365 from c13no.peaks (0.92, 1.95, 44.11 ppm; 4.00 A): 0 out of 4 assignments used, quality = 0.00: QG1 VAL 88 + HB2 LEU 65 far 9 87 10 - 3.4-5.8 QG1 VAL 88 + HB2 LEU 365 far 0 87 0 - 5.9-8.1 QD1 LEU 93 + HB2 LEU 65 far 0 97 0 - 8.3-9.9 Violated in 17 structures by 0.71 A. Peak 2366 from c13no.peaks (0.28, 1.95, 44.11 ppm; 5.50 A increased from 5.01 A): 1 out of 5 assignments used, quality = 0.80: QD2 LEU 62 + HB2 LEU 65 OK 80 100 80 100 4.3-6.0 2367/1.8=81, 3.9/2356=77, 2375/3.0=69, 2374/3.1=64...(12) QD2 LEU 62 - HB2 LEU 365 far 7 100 8 - 5.3-9.1 HB3 ARG 44 - HB2 LEU 65 far 0 96 0 - 7.6-9.6 QD1 LEU 73 - HB2 LEU 65 far 0 100 0 - 8.9-11.9 Violated in 6 structures by 0.08 A. Peak 2367 from c13no.peaks (0.28, 1.35, 44.11 ppm; 5.50 A increased from 5.04 A): 1 out of 6 assignments used, quality = 0.78: QD2 LEU 62 + HB3 LEU 65 OK 78 98 80 100 3.7-5.7 2366/1.8=81, 2375/3.0=70, 2374/3.1=59, 8207/2364=59...(13) QD2 LEU 62 - HB3 LEU 365 far 15 98 15 - 4.7-9.1 HB3 ARG 44 - HB3 LEU 65 far 0 87 0 - 7.4-10.0 QD1 LEU 73 - HB3 LEU 65 far 0 100 0 - 7.7-10.5 QD1 LEU 73 - HB3 LEU 365 far 0 100 0 - 9.1-10.8 Violated in 3 structures by 0.02 A. Peak 2368 from c13no.peaks (3.79, 0.75, 26.34 ppm; 3.89 A): 2 out of 14 assignments used, quality = 1.00: HA LEU 62 + QD1 LEU 65 OK 98 99 100 99 1.2-3.3 2356/3.1=49, 203/936=41, 2369/2.1=40, 3.0/887=40...(18) HA ARG 66 + QD1 LEU 65 OK 84 97 88 100 2.5-4.7 2431=60, 3.0/946=54, 3.4/8283=44, 5.3/8286=29...(18) HD3 PRO 112 - QD1 LEU 65 far 0 89 0 - 4.4-8.5 HA LEU 62 - QD1 LEU 365 far 0 99 0 - 4.8-7.1 HA ARG 66 - QD1 LEU 365 far 0 97 0 - 4.8-7.4 HA GLU 113 - QD1 LEU 365 far 0 98 0 - 5.8-8.5 HD3 PRO 112 - QD1 LEU 365 far 0 89 0 - 6.0-8.2 HA LEU 84 - QD1 LEU 65 far 0 68 0 - 6.5-9.6 HA LEU 84 - QD1 LEU 365 far 0 68 0 - 6.6-8.8 HA3 GLY 94 - QD1 LEU 65 far 0 100 0 - 7.1-9.8 HA GLU 113 - QD1 LEU 65 far 0 98 0 - 7.5-9.5 HD3 PRO 58 - QD1 LEU 65 far 0 68 0 - 8.8-10.9 HA2 GLY 110 - QD1 LEU 65 far 0 57 0 - 8.9-13.9 HD3 PRO 58 - QD1 LEU 365 far 0 68 0 - 9.4-11.5 Violated in 0 structures by 0.00 A. Peak 2369 from c13no.peaks (3.79, 0.60, 25.69 ppm; 4.11 A): 2 out of 13 assignments used, quality = 0.98: HA LEU 62 + QD2 LEU 65 OK 94 95 100 100 1.4-3.0 2356/3.1=52, 2380/2.1=46, 203/937=45, 2368/2.1=41...(18) HA ARG 66 + QD2 LEU 65 OK 57 99 58 100 2.2-5.2 3.0/947=51, 2431/2.1=50, 3.4/8295=40, ~946=36...(18) HD3 PRO 112 - QD2 LEU 65 far 0 96 0 - 4.5-8.3 HA GLU 113 - QD2 LEU 365 far 0 100 0 - 5.1-8.3 HA ARG 66 - QD2 LEU 365 far 0 99 0 - 5.1-7.8 HA LEU 62 - QD2 LEU 365 far 0 95 0 - 5.2-7.7 HD3 PRO 112 - QD2 LEU 365 far 0 96 0 - 5.9-9.3 HA3 GLY 94 - QD2 LEU 65 far 0 99 0 - 6.3-9.3 HA GLU 113 - QD2 LEU 65 far 0 100 0 - 7.3-10.4 HD3 PRO 58 - QD2 LEU 65 far 0 81 0 - 8.9-10.6 HD3 PRO 58 - QD2 LEU 365 far 0 81 0 - 9.2-11.8 HD2 PRO 97 - QD2 LEU 65 far 0 73 0 - 9.3-11.6 HA2 GLY 110 - QD2 LEU 65 far 0 71 0 - 9.6-13.8 Violated in 0 structures by 0.00 A. Peak 2370 from c13no.peaks (2.61, 0.60, 25.69 ppm; 4.81 A increased from 3.85 A): 1 out of 5 assignments used, quality = 0.97: HB3 PHE 50 + QD2 LEU 65 OK 97 100 98 100 2.4-4.8 2011=100, 2.5/281=96, 1.8/2359=89, 2010/2.1=61...(8) HB2 CYS 69 - QD2 LEU 65 far 17 96 18 - 3.4-6.7 HD3 ARG 44 - QD2 LEU 65 far 0 100 0 - 7.6-10.8 HB2 CYS 69 - QD2 LEU 365 far 0 96 0 - 8.1-10.4 HB3 PHE 50 - QD2 LEU 365 far 0 100 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 2371 from c13no.peaks (1.33, 0.60, 25.69 ppm; 3.52 A): 2 out of 10 assignments used, quality = 0.87: HB3 LEU 65 + QD2 LEU 65 OK 78 78 100 100 1.9-3.2 3.1=100 HB3 LEU 62 + QD2 LEU 65 OK 41 95 45 97 1.6-4.3 3.1/2374=33, 3.0/2369=28, 4.6/2406=21, ~2380=20...(19) HB3 LEU 62 - QD2 LEU 365 far 5 95 5 - 3.4-7.0 HB3 LEU 89 - QD2 LEU 65 far 0 99 0 - 5.6-9.4 HB3 LEU 89 - QD2 LEU 365 far 0 99 0 - 5.9-10.0 HB3 LEU 65 - QD2 LEU 365 far 0 78 0 - 6.2-8.8 HB3 LEU 86 - QD2 LEU 65 far 0 97 0 - 7.0-11.3 HB3 LEU 86 - QD2 LEU 365 far 0 97 0 - 9.7-12.4 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 10 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 87 - QD2 LEU 65 far 0 97 0 - 3.9-6.6 QD2 LEU 87 - QD2 LEU 365 far 0 97 0 - 4.1-6.4 QD2 LEU 68 - QD2 LEU 65 far 0 81 0 - 5.3-7.4 HG LEU 65 - QD2 LEU 365 far 0 96 0 - 6.6-8.0 QG2 VAL 119 - QD2 LEU 365 far 0 99 0 - 9.2-10.6 QG2 VAL 119 - QD2 LEU 65 far 0 99 0 - 9.2-11.1 QD2 LEU 68 - QD2 LEU 365 far 0 81 0 - 9.4-12.1 Violated in 0 structures by 0.00 A. Peak 2373 from c13no.peaks (0.75, 0.60, 25.69 ppm; 2.67 A): 1 out of 11 assignments used, quality = 1.00: QD1 LEU 65 + QD2 LEU 65 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 LEU 87 - QD2 LEU 65 far 0 97 0 - 3.7-7.5 QD1 LEU 65 - QD2 LEU 365 far 0 100 0 - 4.1-5.7 QD2 LEU 89 - QD2 LEU 365 far 0 96 0 - 4.5-9.5 QD2 LEU 89 - QD2 LEU 65 far 0 96 0 - 5.3-8.6 QD1 LEU 87 - QD2 LEU 365 far 0 97 0 - 5.5-8.1 QD1 LEU 84 - QD2 LEU 365 far 0 97 0 - 6.8-9.6 QD1 LEU 84 - QD2 LEU 65 far 0 97 0 - 8.4-10.6 QD2 LEU 45 - QD2 LEU 65 far 0 83 0 - 9.3-10.6 Violated in 0 structures by 0.00 A. Peak 2374 from c13no.peaks (0.29, 0.60, 25.69 ppm; 3.81 A): 2 out of 7 assignments used, quality = 0.94: QD2 LEU 62 + QD2 LEU 65 OK 90 100 90 100 1.6-4.1 2261/2.1=46, 2375/2.1=40, 8208/3216=37, 2366/3.1=30...(20) QD2 LEU 62 + QD2 LEU 365 OK 39 100 68 58 2.1-5.8 2261/2.1=30, 948/947=10, 938/937=9, 2375/2.1=9...(7) HB3 ARG 44 - QD2 LEU 65 far 0 99 0 - 7.4-10.3 QD1 LEU 73 - QD2 LEU 65 far 0 99 0 - 7.5-9.8 QD1 LEU 73 - QD2 LEU 365 far 0 99 0 - 7.6-10.0 Violated in 0 structures by 0.00 A. Peak 2375 from c13no.peaks (0.28, 0.98, 27.31 ppm; 4.50 A): 2 out of 4 assignments used, quality = 0.96: QD2 LEU 62 + HG LEU 65 OK 95 98 98 100 2.3-4.5 2374/2.1=56, 2261/2.1=55, 2367/3.0=47, 2366/3.0=46...(14) QD2 LEU 62 + HG LEU 365 OK 22 98 30 74 3.6-7.3 2261/2.1=35, 2374/2.1=25, 938/935=15, 948/5.4=15...(7) HB3 ARG 44 - HG LEU 65 far 0 87 0 - 9.3-11.8 QD1 LEU 73 - HG LEU 65 far 0 100 0 - 9.6-12.0 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 6 assignments used, quality = 1.00: HB3 LEU 65 + HG LEU 65 OK 100 100 100 100 2.5-3.0 3.0=100 HB3 LEU 89 - HG LEU 65 far 0 97 0 - 7.3-10.2 HB3 LEU 93 - HG LEU 65 far 0 71 0 - 7.8-9.5 HB3 LEU 65 - HG LEU 365 far 0 100 0 - 8.8-11.4 HB3 LEU 86 - HG LEU 65 far 0 99 0 - 9.0-12.8 HB3 LEU 89 - HG LEU 365 far 0 97 0 - 9.4-11.9 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 2.2-2.5 3.0=100 HB2 LEU 93 - HG LEU 65 far 0 81 0 - 7.5-9.8 QB ARG 70 - HG LEU 65 far 0 65 0 - 7.8-9.7 QB ARG 46 - HG LEU 65 far 0 65 0 - 8.8-9.8 QB ARG 70 - HG LEU 365 far 0 65 0 - 9.6-11.5 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 99 1.8-2.8 2485=95, 2511/2386=27, 2513/6.3=17, 2499/6.8=16...(10) Violated in 0 structures by 0.00 A. Peak 2379 from c13no.peaks (4.43, 0.60, 25.69 ppm; 4.58 A): 0 out of 2 assignments used, quality = 0.00: HA PHE 47 + QD2 LEU 65 far 0 100 0 - 4.8-6.0 HA3 GLY 57 + QD2 LEU 65 far 0 99 0 - 9.0-11.4 Violated in 20 structures by 0.79 A. Peak 2380 from c13no.peaks (3.79, 0.98, 27.31 ppm; 5.26 A): 1 out of 8 assignments used, quality = 0.95: HA LEU 62 + HG LEU 65 OK 95 95 100 100 1.6-2.5 2356/3.0=78, 203/935=76, 2369/2.1=60, 3.9/2375=56...(14) HA ARG 66 - HG LEU 65 far 5 99 5 - 5.1-6.2 HD3 PRO 112 - HG LEU 65 far 0 96 0 - 6.2-8.7 HA GLU 113 - HG LEU 365 far 0 100 0 - 7.0-9.4 HA LEU 62 - HG LEU 365 far 0 95 0 - 7.4-9.8 HA ARG 66 - HG LEU 365 far 0 99 0 - 8.0-10.4 HA3 GLY 94 - HG LEU 65 far 0 99 0 - 8.2-9.7 HD3 PRO 112 - HG LEU 365 far 0 96 0 - 8.8-10.9 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 7 assignments used, quality = 1.00: QE PHE 47 + HB3 LEU 65 OK 100 100 100 100 1.5-2.1 315=97, 2.2/302=84, 318/3.1=80, 2383/1.8=73...(18) H GLU 67 - HB3 LEU 65 far 9 93 10 - 4.5-5.7 HH2 TRP 72 - HB3 LEU 65 far 0 73 0 - 5.5-7.2 HZ2 TRP 72 - HB3 LEU 65 far 0 98 0 - 5.7-7.9 H GLU 67 - HB3 LEU 365 far 0 93 0 - 8.2-11.1 H TRP 72 - HB3 LEU 65 far 0 63 0 - 9.7-11.1 QE PHE 47 - HB3 LEU 365 far 0 100 0 - 9.8-11.7 Violated in 0 structures by 0.00 A. Peak 2382 from c13no.peaks (8.64, 1.35, 44.11 ppm; 3.92 A): 1 out of 2 assignments used, quality = 0.95: H LEU 65 + HB3 LEU 65 OK 95 95 100 100 3.4-3.6 4.0=96, 930/1.8=82, 935/3.0=62, 2400/3.1=56...(17) HE ARG 44 - HB3 LEU 65 far 0 98 0 - 9.2-11.3 Violated in 0 structures by 0.00 A. Peak 2383 from c13no.peaks (7.38, 1.95, 44.11 ppm; 5.02 A): 1 out of 5 assignments used, quality = 0.96: QE PHE 47 + HB2 LEU 65 OK 96 96 100 100 2.1-3.8 315/1.8=93, 318/3.1=81, 317/3.0=70, ~302=68...(15) H GLU 67 - HB2 LEU 65 far 0 99 0 - 5.3-6.5 HH2 TRP 72 - HB2 LEU 65 far 0 89 0 - 6.9-9.0 HZ2 TRP 72 - HB2 LEU 65 far 0 90 0 - 7.0-9.1 H GLU 67 - HB2 LEU 365 far 0 99 0 - 9.8-12.4 Violated in 0 structures by 0.00 A. Peak 2384 from c13no.peaks (8.64, 1.95, 44.11 ppm; 3.90 A): 1 out of 2 assignments used, quality = 0.95: H LEU 65 + HB2 LEU 65 OK 95 95 100 100 2.5-3.1 4.0=95, 933/1.8=75, 935/3.0=62, 2400/3.1=56...(14) HE ARG 44 - HB2 LEU 65 far 0 98 0 - 9.2-11.5 Violated in 0 structures by 0.00 A. Peak 2385 from c13no.peaks (6.94, 3.92, 58.51 ppm; 5.14 A): 0 out of 2 assignments used, quality = 0.00: QD PHE 92 + HA LEU 65 far 0 81 0 - 8.4-9.8 QD PHE 92 + HA LEU 365 far 0 81 0 - 9.0-10.6 Violated in 20 structures by 3.32 A. Peak 2386 from c13no.peaks (7.25, 3.92, 58.51 ppm; 4.50 A): 1 out of 1 assignment used, quality = 0.98: QD PHE 47 + HA LEU 65 OK 98 98 100 100 1.5-2.5 102=74, 302/3.0=66, 2398/4.0=53, 2404/4.0=51...(11) 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 4 assignments used, quality = 1.00: QE PHE 47 + HA LEU 65 OK 100 100 100 100 2.5-4.2 2.2/2386=75, 315/3.0=75, 318/4.0=63, 317/3.7=55...(9) H GLU 67 + HA LEU 65 OK 61 83 75 99 3.7-5.2 210/3.6=63, 954/3.0=40, 952/5.4=39, 214/5.3=37...(14) HZ2 TRP 72 - HA LEU 65 far 0 100 0 - 6.9-9.1 H TRP 72 - HA LEU 65 far 0 78 0 - 9.6-11.2 Violated in 0 structures by 0.00 A. Peak 2388 from c13no.peaks (8.65, 3.92, 58.51 ppm; 3.84 A): 2 out of 4 assignments used, quality = 0.94: H LEU 65 + HA LEU 65 OK 76 76 100 100 2.5-2.8 3.0=100 H ARG 66 + HA LEU 65 OK 73 73 100 100 3.5-3.6 3.6=100 HE ARG 44 - HA LEU 65 far 0 85 0 - 9.5-11.6 H ARG 66 - HA LEU 365 far 0 73 0 - 9.9-11.5 Violated in 0 structures by 0.00 A. Peak 2389 from c13no.peaks (8.14, 1.95, 44.11 ppm; 5.50 A increased from 5.34 A): 1 out of 5 assignments used, quality = 0.32: H GLN 64 + HB2 LEU 65 OK 32 99 33 100 5.3-6.0 201/930=93, 208/4.2=63, 909/6.6=50, 2347/6.6=48...(14) H LEU 62 - HB2 LEU 65 far 2 90 3 - 5.6-6.7 H LEU 93 - HB2 LEU 65 far 0 100 0 - 6.8-8.2 H LEU 45 - HB2 LEU 65 far 0 71 0 - 9.2-10.0 H LEU 62 - HB2 LEU 365 far 0 90 0 - 9.6-11.8 Violated in 20 structures by 0.25 A. Peak 2390 from c13no.peaks (8.14, 1.35, 44.11 ppm; 5.50 A increased from 5.31 A): 0 out of 6 assignments used, quality = 0.00: H GLN 64 + HB3 LEU 65 far 0 99 0 - 5.8-6.5 H LEU 62 + HB3 LEU 65 far 0 90 0 - 6.6-7.3 H LEU 93 + HB3 LEU 65 far 0 100 0 - 7.3-8.6 H LEU 62 + HB3 LEU 365 far 0 90 0 - 8.9-11.6 H LEU 45 + HB3 LEU 65 far 0 71 0 - 9.0-10.8 H GLN 64 + HB3 LEU 365 far 0 99 0 - 9.6-12.0 Violated in 19 structures by 0.17 A. Peak 2391 from c13no.peaks (7.37, 0.98, 27.31 ppm; 5.23 A): 1 out of 5 assignments used, quality = 1.00: QE PHE 47 + HG LEU 65 OK 100 100 100 100 3.2-4.6 318/2.1=98, 315/3.0=88, 317=78, ~292=70...(14) H GLU 67 - HG LEU 65 far 10 83 13 - 5.0-6.8 HZ2 TRP 72 - HG LEU 65 far 0 100 0 - 7.9-10.4 H GLU 67 - HG LEU 365 far 0 83 0 - 8.9-11.2 QE PHE 47 - HG LEU 365 far 0 100 0 - 10.0-11.2 Violated in 0 structures by 0.00 A. Peak 2392 from c13no.peaks (8.14, 0.98, 27.31 ppm; 5.41 A): 2 out of 5 assignments used, quality = 0.98: H LEU 62 + HG LEU 65 OK 90 90 100 100 3.9-4.7 887/2.1=79, 3.0/2380=72, 3.6/8144=65, 4.4/2375=55...(12) H GLN 64 + HG LEU 65 OK 77 99 78 100 3.7-5.7 201/935=92, 2389/3.0=68, 208/5.0=53, 2399/2.1=43...(15) H LEU 93 - HG LEU 65 far 0 100 0 - 6.1-8.0 H LEU 62 - HG LEU 365 far 0 90 0 - 7.5-9.7 H GLN 64 - HG LEU 365 far 0 99 0 - 8.9-11.0 Violated in 0 structures by 0.00 A. Peak 2393 from c13no.peaks (8.64, 0.98, 27.31 ppm; 4.18 A): 1 out of 2 assignments used, quality = 0.89: H LEU 65 + HG LEU 65 OK 89 89 100 100 1.7-3.5 935=89, 2400/2.1=77, 2408/2.1=74, 930/3.0=66...(13) H LEU 65 - HG LEU 365 far 0 89 0 - 9.5-11.5 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 10 assignments used, quality = 0.22: HA PHE 92 + QD1 LEU 65 OK 22 100 23 100 2.2-5.1 3230=95, 3.0/3233=38, 3.0/1170=33, 3229/2.1=32...(16) HA GLN 91 - QD1 LEU 65 far 0 85 0 - 4.2-6.4 HA PRO 112 - QD1 LEU 65 far 0 98 0 - 5.0-7.7 HA PRO 112 - QD1 LEU 365 far 0 98 0 - 6.2-8.6 HA PHE 92 - QD1 LEU 365 far 0 100 0 - 6.8-8.0 HB3 SER 111 - QD1 LEU 65 far 0 100 0 - 8.2-12.1 HA ARG 46 - QD1 LEU 65 far 0 99 0 - 8.5-10.1 HB3 SER 111 - QD1 LEU 365 far 0 100 0 - 9.0-11.3 HA GLN 91 - QD1 LEU 365 far 0 85 0 - 9.0-10.4 HA GLN 71 - QD1 LEU 65 far 0 97 0 - 9.6-11.6 Violated in 14 structures by 0.73 A. Peak 2395 from c13no.peaks (6.93, 0.75, 26.34 ppm; 3.57 A): 0 out of 5 assignments used, quality = 0.00: QD PHE 92 + QD1 LEU 65 far 2 92 3 - 3.6-5.6 QD PHE 92 + QD1 LEU 365 far 0 92 0 - 4.5-6.0 H LEU 96 + QD1 LEU 65 far 0 100 0 - 7.3-9.7 HE22 GLN 59 + QD1 LEU 365 far 0 85 0 - 7.6-10.5 HE22 GLN 59 + QD1 LEU 65 far 0 85 0 - 7.7-10.6 Violated in 19 structures by 0.80 A. Peak 2396 from c13no.peaks (7.03, 0.75, 26.34 ppm; 4.47 A increased from 3.76 A): 1 out of 5 assignments used, quality = 0.85: QD PHE 50 + QD1 LEU 65 OK 85 100 85 100 1.5-4.7 284=100, 281/2.1=95, 283/2.1=85, 2.2/271=83...(20) QE PHE 92 - QD1 LEU 365 far 0 76 0 - 5.3-7.2 QE PHE 92 - QD1 LEU 65 far 0 76 0 - 5.4-7.1 QD PHE 50 - QD1 LEU 365 far 0 100 0 - 6.4-8.6 HD2 HIS 51 - QD1 LEU 65 far 0 97 0 - 6.9-9.7 Violated in 3 structures by 0.03 A. Peak 2397 from c13no.peaks (7.37, 0.75, 26.34 ppm; 4.04 A): 2 out of 7 assignments used, quality = 0.93: QE PHE 47 + QD1 LEU 65 OK 90 100 90 100 2.3-4.2 318=98, 2.2/292=69, 2.2/2398=61, 315/3.1=59...(16) H GLU 67 + QD1 LEU 65 OK 32 83 40 98 2.8-5.3 210/946=43, 4.5/8283=37, 3.6/2431=36, 949/8286=31...(14) HZ2 TRP 72 - QD1 LEU 65 far 0 100 0 - 5.9-8.6 H GLU 67 - QD1 LEU 365 far 0 83 0 - 6.3-8.4 QE PHE 47 - QD1 LEU 365 far 0 100 0 - 6.5-8.1 HZ2 TRP 72 - QD1 LEU 365 far 0 100 0 - 9.0-11.6 H TRP 72 - QD1 LEU 65 far 0 78 0 - 9.0-11.1 Violated in 0 structures by 0.00 A. Peak 2398 from c13no.peaks (7.25, 0.75, 26.34 ppm; 4.44 A increased from 4.18 A): 1 out of 2 assignments used, quality = 0.88: QD PHE 47 + QD1 LEU 65 OK 88 98 90 100 3.4-4.5 304=98, 2.2/318=83, 2404/2.1=71, 302/3.1=64...(15) QD PHE 47 - QD1 LEU 365 far 0 98 0 - 7.7-9.3 Violated in 5 structures by 0.07 A. Peak 2399 from c13no.peaks (8.14, 0.75, 26.34 ppm; 4.84 A increased from 4.30 A): 2 out of 7 assignments used, quality = 0.98: H LEU 62 + QD1 LEU 65 OK 88 90 98 100 2.8-4.9 887=84, 176/906=51, 3.0/2368=44, 4.4/2361=41...(18) H GLN 64 + QD1 LEU 65 OK 82 99 83 100 2.5-4.9 201/936=77, 180/906=55, 2389/3.1=54, 208/946=50...(19) H LEU 93 - QD1 LEU 65 far 7 100 8 - 4.5-7.4 H LEU 62 - QD1 LEU 365 far 0 90 0 - 5.4-7.3 H GLN 64 - QD1 LEU 365 far 0 99 0 - 6.2-8.7 H LEU 93 - QD1 LEU 365 far 0 100 0 - 8.1-9.5 HE1 HIS 51 - QD1 LEU 65 far 0 78 0 - 10.0-13.0 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 3 assignments used, quality = 0.89: H LEU 65 + QD1 LEU 65 OK 89 89 100 100 1.1-3.8 936=88, 935/2.1=71, 2408/2.1=68, 930/3.1=58...(20) H LEU 65 - QD1 LEU 365 far 0 89 0 - 6.7-8.7 HE ARG 44 - QD1 LEU 65 far 0 95 0 - 9.2-11.4 Violated in 0 structures by 0.00 A. Peak 2401 from c13no.peaks (9.16, 0.75, 26.34 ppm; 4.66 A increased from 4.14 A): 1 out of 2 assignments used, quality = 0.82: H PHE 92 + QD1 LEU 65 OK 82 99 83 100 1.7-5.0 1170=98, 3.0/2394=87, 1171/2.1=60, 4.0/3233=58...(15) H PHE 92 - QD1 LEU 365 far 0 99 0 - 6.3-7.7 Violated in 1 structures by 0.02 A. Peak 2402 from c13no.peaks (6.93, 0.60, 25.69 ppm; 4.14 A): 0 out of 5 assignments used, quality = 0.00: QD PHE 92 + QD2 LEU 65 far 16 92 18 - 3.6-5.9 QD PHE 92 + QD2 LEU 365 far 2 92 3 - 4.2-6.3 H LEU 96 + QD2 LEU 65 far 0 100 0 - 6.2-9.1 HE22 GLN 59 + QD2 LEU 365 far 0 85 0 - 7.3-10.1 HE22 GLN 59 + QD2 LEU 65 far 0 85 0 - 7.7-10.0 Violated in 18 structures by 0.58 A. Peak 2403 from c13no.peaks (7.03, 0.60, 25.69 ppm; 3.84 A): 1 out of 5 assignments used, quality = 0.97: QD PHE 50 + QD2 LEU 65 OK 97 100 98 100 1.4-3.6 281=100, 283/2.1=67, 284/2.1=56, 2.5/2014=54...(18) QE PHE 92 - QD2 LEU 365 far 0 76 0 - 4.7-7.2 QE PHE 92 - QD2 LEU 65 far 0 76 0 - 5.3-7.6 HD2 HIS 51 - QD2 LEU 65 far 0 97 0 - 6.5-9.0 QD PHE 50 - QD2 LEU 365 far 0 100 0 - 7.3-9.0 Violated in 0 structures by 0.00 A. Peak 2404 from c13no.peaks (7.25, 0.60, 25.69 ppm; 4.60 A increased from 3.68 A): 1 out of 2 assignments used, quality = 0.96: QD PHE 47 + QD2 LEU 65 OK 96 98 98 100 2.4-4.6 2398/2.1=78, 302/3.1=67, 3.8/291=61, ~318=59...(13) QD PHE 47 - QD2 LEU 365 far 0 98 0 - 8.5-9.9 Violated in 0 structures by 0.00 A. Peak 2405 from c13no.peaks (7.37, 0.60, 25.69 ppm; 4.46 A increased from 3.75 A): 2 out of 7 assignments used, quality = 1.00: QE PHE 47 + QD2 LEU 65 OK 100 100 100 100 1.6-4.5 318/2.1=87, 2.2/291=79, 315/3.1=70, 2.2/2404=70...(18) H GLU 67 + QD2 LEU 65 OK 55 83 68 98 2.6-5.9 210/947=45, 954/3.1=37, 4.5/8295=36, 6.0/2360=33...(12) HZ2 TRP 72 - QD2 LEU 65 far 0 100 0 - 5.7-9.3 H GLU 67 - QD2 LEU 365 far 0 83 0 - 6.7-9.2 QE PHE 47 - QD2 LEU 365 far 0 100 0 - 7.1-9.1 H TRP 72 - QD2 LEU 65 far 0 78 0 - 8.7-11.5 HZ2 TRP 72 - QD2 LEU 365 far 0 100 0 - 9.6-11.8 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 8 assignments used, quality = 0.94: H ALA 63 + QD2 LEU 65 OK 94 95 100 100 1.8-4.4 906/2.1=82, 202/937=72, 3.6/2369=51, 5.1/2374=45...(13) H GLU 90 - QD2 LEU 65 poor 20 99 20 - 4.7-8.4 H HIS 51 - QD2 LEU 65 far 9 90 10 - 5.0-7.4 H ALA 63 - QD2 LEU 365 far 2 95 3 - 5.4-7.8 H GLU 90 - QD2 LEU 365 far 0 99 0 - 7.3-10.8 H ALA 117 - QD2 LEU 365 far 0 85 0 - 8.8-11.2 H ALA 117 - QD2 LEU 65 far 0 85 0 - 9.7-12.9 H THR 56 - QD2 LEU 65 far 0 71 0 - 9.7-12.3 Violated in 0 structures by 0.00 A. Peak 2407 from c13no.peaks (8.13, 0.60, 25.69 ppm; 5.13 A): 2 out of 8 assignments used, quality = 0.99: H LEU 62 + QD2 LEU 65 OK 96 98 98 100 3.0-5.1 887/2.1=81, 882/1597=61, 176/2406=59, 3.0/2369=53...(17) H GLN 64 + QD2 LEU 65 OK 87 100 88 100 2.2-5.2 181/2408=81, 180/2406=61, 2389/3.1=59, 208/947=51...(19) H LEU 93 - QD2 LEU 65 far 17 100 18 - 4.5-7.7 H LEU 62 - QD2 LEU 365 far 0 98 0 - 5.5-8.0 H GLN 64 - QD2 LEU 365 far 0 100 0 - 6.5-9.3 H LEU 93 - QD2 LEU 365 far 0 100 0 - 8.0-10.2 H LEU 45 - QD2 LEU 65 far 0 87 0 - 9.1-10.7 HE1 HIS 51 - QD2 LEU 65 far 0 60 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 2408 from c13no.peaks (8.64, 0.60, 25.69 ppm; 4.06 A): 1 out of 3 assignments used, quality = 0.89: H LEU 65 + QD2 LEU 65 OK 89 89 100 100 0.9-3.8 937=88, 2400/2.1=75, 935/2.1=74, 930/3.1=61...(19) H LEU 65 - QD2 LEU 365 far 0 89 0 - 7.6-9.3 HE ARG 44 - QD2 LEU 65 far 0 95 0 - 8.8-11.8 Violated in 0 structures by 0.00 A. Peak 2409 from c13no.peaks (9.16, 0.60, 25.69 ppm; 5.50 A increased from 5.19 A): 1 out of 2 assignments used, quality = 0.99: H PHE 92 + QD2 LEU 65 OK 99 99 100 100 1.8-5.4 1171=99, 2401/2.1=93, 3.0/3229=79, 413/1153=76...(17) H PHE 92 - QD2 LEU 365 far 0 99 0 - 6.8-8.5 Violated in 0 structures by 0.00 A. Peak 2410 from c13no.peaks (1.86, 1.59, 30.54 ppm; 3.21 A): 1 out of 6 assignments used, quality = 1.00: QB ARG 66 + QG ARG 66 OK 100 100 100 100 2.0-2.0 2.1=100 QB ARG 66 - QG ARG 366 far 0 100 0 - 3.6-6.1 HG2 GLN 91 - QG ARG 66 far 0 83 0 - 5.2-7.9 HG2 GLN 91 - QG ARG 366 far 0 83 0 - 5.8-8.1 HB2 LYS 80 - QG ARG 366 far 0 92 0 - 7.9-11.1 HB3 PRO 109 - QG ARG 366 far 0 63 0 - 9.6-13.5 Violated in 0 structures by 0.00 A. Peak 2411 from c13no.peaks (1.12, 1.59, 30.54 ppm; 4.20 A): 2 out of 4 assignments used, quality = 1.00: QG2 VAL 88 + QG ARG 366 OK 99 100 100 100 1.7-3.5 3144=79, 2.1/2412=56, 3145/2.1=53, ~3147=42...(14) QG2 VAL 88 + QG ARG 66 OK 66 100 70 94 2.1-5.1 2429/3.4=69, 3145/2.1=40, 944/942=29, 8230=25...(9) Violated in 0 structures by 0.00 A. Peak 2412 from c13no.peaks (0.90, 1.59, 30.54 ppm; 4.60 A): 1 out of 6 assignments used, quality = 0.97: QG1 VAL 88 + QG ARG 366 OK 97 100 98 100 1.7-4.6 2.1/3144=75, 3147/2.1=69, 945/942=62, ~3145=39...(15) QD2 LEU 86 - QG ARG 366 poor 12 92 33 39 4.1-6.7 7.2/3144=20, 3049/2413=12, 7.2/8198=8, 6.6/2418=4 QG1 VAL 88 - QG ARG 66 far 7 100 8 - 4.1-7.0 QD2 LEU 86 - QG ARG 66 far 0 92 0 - 6.5-8.9 Violated in 1 structures by 0.00 A. Peak 2413 from c13no.peaks (0.75, 1.59, 30.54 ppm; 5.28 A): 4 out of 10 assignments used, quality = 1.00: QD1 LEU 65 + QG ARG 66 OK 100 100 100 100 2.0-4.2 8283=95, 8286/2.5=92, 946/942=74, ~2360=65...(17) QD1 LEU 87 + QG ARG 366 OK 74 96 90 86 2.6-5.6 6.6/3144=35, 6.6/2412=35, ~8226=31, 2427/2.1=30...(11) QD1 LEU 87 + QG ARG 66 OK 35 96 58 64 2.9-7.7 2431/3.4=27, ~8226=24, 6.6/2411=16, 2427/2.1=14 QD2 LEU 89 + QG ARG 366 OK 32 93 50 68 2.6-6.5 6.5/3144=36, 6.5/2412=36, 4.7/1137=12, 3185/2.5=11 QD1 LEU 84 - QG ARG 366 poor 18 96 33 56 4.3-6.8 ~8248=52, 6.2/2418=7, 8.6/2412=2 QD1 LEU 65 - QG ARG 366 lone 9 100 80 12 3.7-5.8 2427/2.1=7, 8283=4 QD1 LEU 84 - QG ARG 66 far 0 96 0 - 7.8-10.3 QD2 LEU 89 - QG ARG 66 far 0 93 0 - 8.6-11.3 Violated in 0 structures by 0.00 A. Peak 2415 from c13no.peaks (3.04, 1.59, 30.54 ppm; 4.45 A): 1 out of 6 assignments used, quality = 1.00: HD3 ARG 66 + QG ARG 66 OK 100 100 100 100 2.1-2.4 2.5=100 HB3 PHE 92 - QG ARG 366 far 0 97 0 - 5.2-7.9 HD3 ARG 66 - QG ARG 366 far 0 100 0 - 6.2-9.1 HB3 PHE 92 - QG ARG 66 far 0 97 0 - 6.6-10.2 HB3 PHE 47 - QG ARG 66 far 0 99 0 - 8.2-9.8 HB3 PHE 47 - QG ARG 366 far 0 99 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 2416 from c13no.peaks (3.09, 1.59, 30.54 ppm; 4.24 A): 1 out of 6 assignments used, quality = 1.00: HD2 ARG 66 + QG ARG 66 OK 100 100 100 100 2.3-2.5 2.5=100 HB2 PHE 92 - QG ARG 366 far 0 97 0 - 5.0-8.7 HD2 ARG 66 - QG ARG 366 far 0 100 0 - 6.1-9.5 HA CYS 69 - QG ARG 66 far 0 73 0 - 6.7-8.1 HB2 PHE 92 - QG ARG 66 far 0 97 0 - 7.2-11.0 HA CYS 69 - QG ARG 366 far 0 73 0 - 7.8-10.6 Violated in 0 structures by 0.00 A. Peak 2417 from c13no.peaks (3.80, 1.59, 30.54 ppm; 4.21 A): 1 out of 9 assignments used, quality = 1.00: HA ARG 66 + QG ARG 66 OK 100 100 100 100 3.1-3.4 3.4=100 HA ARG 66 - QG ARG 366 far 7 100 8 - 4.0-7.4 HD3 PRO 112 - QG ARG 366 far 7 100 8 - 4.0-8.0 HA LEU 62 - QG ARG 66 far 2 78 3 - 4.2-8.0 HA LEU 62 - QG ARG 366 far 0 78 0 - 5.9-8.4 HA GLU 113 - QG ARG 366 far 0 100 0 - 6.4-9.6 HA LYS 80 - QG ARG 366 far 0 95 0 - 7.5-10.3 HD3 PRO 112 - QG ARG 66 far 0 100 0 - 8.5-11.9 HA2 GLY 110 - QG ARG 366 far 0 90 0 - 9.9-13.1 Violated in 0 structures by 0.00 A. Peak 2418 from c13no.peaks (4.10, 1.59, 30.54 ppm; 5.04 A): 3 out of 7 assignments used, quality = 0.96: HA ALA 63 + QG ARG 66 OK 84 100 95 89 2.0-5.0 2319/942=60, 3151/3144=31, 2421/2.5=30, 2422/2.5=23...(6) HA GLN 64 + QG ARG 66 OK 62 76 85 96 2.7-5.6 214/4.5=60, 6.5/8283=36, 6.8/942=36, 2422/2.5=33...(9) HA GLU 85 + QG ARG 366 OK 29 73 78 52 1.8-5.3 ~2836=22, 2421/2.5=17, 2422/2.5=14, 8.7/2413=5...(6) HA ALA 63 - QG ARG 366 far 0 100 0 - 6.0-8.6 HA GLN 64 - QG ARG 366 far 0 76 0 - 8.5-11.5 HA GLU 85 - QG ARG 66 far 0 73 0 - 8.9-12.2 HA GLU 114 - QG ARG 366 far 0 97 0 - 9.6-13.0 Violated in 0 structures by 0.00 A. Peak 2419 from c13no.peaks (1.86, 3.04, 43.48 ppm; 3.38 A): 1 out of 7 assignments used, quality = 1.00: QB ARG 66 + HD3 ARG 66 OK 100 100 100 100 2.1-2.8 3.2=100 QB ARG 66 - HD3 ARG 366 far 0 100 0 - 4.8-7.6 HG2 GLN 91 - HD3 ARG 366 far 0 83 0 - 5.8-10.9 HG2 GLN 91 - HD3 ARG 66 far 0 83 0 - 6.9-9.6 HB2 LYS 80 - HD3 ARG 366 far 0 92 0 - 7.4-12.7 HB2 LYS 80 - HD2 ARG 78 far 0 60 0 - 8.6-10.6 HB3 PRO 109 - HD3 ARG 366 far 0 63 0 - 9.4-13.7 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 13 assignments used, quality = 1.00: QG ARG 66 + HD3 ARG 66 OK 100 100 100 100 2.1-2.4 2.5=100 QG ARG 74 - HD2 ARG 78 far 0 68 0 - 4.9-9.6 QG ARG 66 - HD3 ARG 366 far 0 100 0 - 6.2-9.1 QB ALA 95 - HD3 ARG 366 far 0 85 0 - 7.8-10.4 HG2 LYS 80 - HD2 ARG 78 far 0 35 0 - 7.8-10.9 QB ALA 95 - HD3 ARG 66 far 0 85 0 - 8.1-11.2 QB ALA 43 - HD3 ARG 66 far 0 90 0 - 8.6-10.9 QG ARG 74 - HD2 ARG 378 far 0 68 0 - 8.7-11.4 QG ARG 48 - HD3 ARG 366 far 0 71 0 - 9.0-12.4 HG2 LYS 80 - HD3 ARG 366 far 0 60 0 - 9.3-14.5 Violated in 0 structures by 0.00 A. Peak 2421 from c13no.peaks (4.10, 3.04, 43.48 ppm; 4.88 A): 3 out of 6 assignments used, quality = 0.75: HA ALA 63 + HD3 ARG 66 OK 43 100 63 69 2.9-5.7 2319/2439=40, 2418/2.5=33, 2422/1.8=24 HA GLN 64 + HD3 ARG 66 OK 40 87 53 87 2.4-6.0 214/2434=47, 2422/1.8=35, 6.8/2439=29, 2418/2.5=24...(7) HA GLU 85 + HD3 ARG 366 OK 25 60 85 50 1.9-5.3 ~2836=24, 2422/1.8=15, 3.0/2836=12, 2418/2.5=11 HA ALA 63 - HD3 ARG 366 far 0 100 0 - 6.7-10.6 HA ARG 74 - HD2 ARG 78 far 0 34 0 - 7.2-10.2 HA ARG 74 - HD2 ARG 378 far 0 34 0 - 8.7-11.6 Violated in 0 structures by 0.00 A. Peak 2422 from c13no.peaks (4.10, 3.09, 43.48 ppm; 5.12 A increased from 4.82 A): 3 out of 8 assignments used, quality = 0.87: HA GLN 64 + HD2 ARG 66 OK 66 87 80 95 2.6-6.0 214/949=55, 6.5/2360=37, 6.8/2441=33, 2421/1.8=31...(8) HA ALA 63 + HD2 ARG 66 OK 46 100 55 84 2.1-6.5 2319/940=48, 2418/2.5=35, 2421/1.8=34, 9.0/2360=17 HA GLU 85 + HD2 ARG 366 OK 28 60 88 53 1.8-5.9 ~2836=20, 2421/1.8=20, 3.0/2836=16, 2418/2.5=12 HA ALA 63 - HD2 ARG 366 far 0 100 0 - 6.7-11.3 HA ARG 74 - HD2 ARG 78 far 0 32 0 - 7.2-10.2 HA ARG 74 - HD2 ARG 378 far 0 32 0 - 8.7-11.6 HA GLU 114 - HD2 ARG 366 far 0 92 0 - 9.7-14.5 HA GLN 64 - HD2 ARG 366 far 0 87 0 - 9.8-14.0 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 7 assignments used, quality = 1.00: QB ARG 66 + HD2 ARG 66 OK 100 100 100 100 1.9-2.7 3.2=100 QB ARG 66 - HD2 ARG 366 far 0 100 0 - 4.3-7.9 HG2 GLN 91 - HD2 ARG 66 far 0 83 0 - 5.8-9.5 HG2 GLN 91 - HD2 ARG 366 far 0 83 0 - 6.4-9.9 HB2 LYS 80 - HD2 ARG 366 far 0 92 0 - 7.7-13.1 HB2 LYS 80 - HD2 ARG 78 far 0 57 0 - 8.6-10.6 HB3 PRO 109 - HD2 ARG 366 far 0 63 0 - 9.9-14.7 Violated in 0 structures by 0.00 A. Peak 2424 from c13no.peaks (1.59, 3.09, 43.48 ppm; 3.61 A): 1 out of 14 assignments used, quality = 1.00: QG ARG 66 + HD2 ARG 66 OK 100 100 100 100 2.3-2.5 2.5=100 QG ARG 74 - HD2 ARG 78 far 0 66 0 - 4.9-9.6 QG ARG 66 - HD2 ARG 366 far 0 100 0 - 6.1-9.5 QB ALA 95 - HD2 ARG 366 far 0 85 0 - 7.7-11.3 QB ALA 95 - HD2 ARG 66 far 0 85 0 - 7.8-11.2 HG2 LYS 80 - HD2 ARG 78 far 0 34 0 - 7.8-10.9 QG ARG 74 - HD2 ARG 378 far 0 66 0 - 8.7-11.4 QB ALA 43 - HD2 ARG 66 far 0 90 0 - 8.8-10.9 QG ARG 48 - HD2 ARG 66 far 0 71 0 - 9.1-12.8 QG ARG 48 - HD2 ARG 366 far 0 71 0 - 9.6-12.0 HG2 LYS 80 - HD2 ARG 366 far 0 60 0 - 9.9-14.4 Violated in 0 structures by 0.00 A. Peak 2425 from c13no.peaks (1.12, 1.86, 30.54 ppm; 3.76 A): 2 out of 4 assignments used, quality = 1.00: QG2 VAL 88 + QB ARG 366 OK 99 100 100 99 1.5-2.3 3144/2.1=60, 2.1/3147=58, 3145=54, 4.0/2448=33...(13) QG2 VAL 88 + QB ARG 66 OK 91 100 98 94 1.7-3.8 2429/2.5=70, 3145=41, 944/941=29, 2411/2.1=23...(8) Violated in 0 structures by 0.00 A. Peak 2426 from c13no.peaks (0.90, 1.86, 30.54 ppm; 4.34 A increased from 3.86 A): 2 out of 6 assignments used, quality = 0.97: QG1 VAL 88 + QB ARG 366 OK 95 100 95 100 1.8-4.2 3147=71, 945/941=67, 2412/2.1=60, 2.1/3145=51...(17) QG1 VAL 88 + QB ARG 66 OK 39 100 40 99 3.8-5.2 ~3844=53, ~2429=53, ~8234=46, 2.1/2425=41...(14) QD2 LEU 86 - QB ARG 366 far 0 92 0 - 4.6-6.4 QD2 LEU 86 - QB ARG 66 far 0 92 0 - 5.2-7.9 Violated in 1 structures by 0.00 A. Peak 2427 from c13no.peaks (0.75, 1.86, 30.54 ppm; 4.41 A): 3 out of 10 assignments used, quality = 1.00: QD1 LEU 65 + QB ARG 66 OK 97 100 98 100 2.0-4.0 8283/2.1=71, 946/941=66, 8286/3.2=65, 2431/2.5=52...(16) QD1 LEU 87 + QB ARG 366 OK 70 96 93 80 3.0-4.8 5.0/2448=37, ~8226=27, 6.6/3147=21, 6.6/3145=16...(9) QD1 LEU 87 + QB ARG 66 OK 34 96 58 62 1.8-6.4 2431/2.5=25, ~8226=20, 6.6/2425=13, 6.6/2426=8...(7) QD1 LEU 65 - QB ARG 366 poor 17 100 73 23 3.4-5.2 8282/8199=13, 1123/2448=8, 8283/2.1=3 QD2 LEU 89 - QB ARG 366 far 5 93 5 - 4.0-7.6 QD1 LEU 84 - QB ARG 366 far 0 96 0 - 4.8-6.7 QD1 LEU 84 - QB ARG 66 far 0 96 0 - 6.8-8.7 QD2 LEU 89 - QB ARG 66 far 0 93 0 - 7.3-10.3 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 6 assignments used, quality = 1.00: HD3 ARG 66 + QB ARG 66 OK 100 100 100 100 2.1-2.8 3.2=100 HD3 ARG 66 - QB ARG 366 far 0 100 0 - 4.8-7.6 HB3 PHE 92 - QB ARG 366 far 0 97 0 - 5.9-8.1 HB3 PHE 92 - QB ARG 66 far 0 97 0 - 6.3-8.5 HB3 PHE 47 - QB ARG 66 far 0 99 0 - 7.9-9.5 HB3 PHE 47 - QB ARG 366 far 0 99 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 2429 from c13no.peaks (1.12, 3.80, 60.81 ppm; 3.40 A): 1 out of 7 assignments used, quality = 0.94: QG2 VAL 88 + HA ARG 66 OK 94 100 98 97 2.0-3.4 8234=86, 3145/2.5=27, 944/3.0=24, 2561/2546=19...(13) QG2 VAL 88 - HA ARG 366 far 17 100 18 - 2.3-4.6 QG1 VAL 119 - HA GLU 113 far 0 38 0 - 6.1-8.7 QG2 VAL 88 - HA GLU 113 far 0 57 0 - 7.1-9.0 QG2 VAL 88 - HA GLU 413 far 0 57 0 - 8.3-9.7 Violated in 2 structures by 0.01 A. Peak 2430 from c13no.peaks (0.90, 3.80, 60.81 ppm; 4.08 A): 0 out of 11 assignments used, quality = 0.00: QG1 VAL 88 + HA ARG 366 far 7 100 8 - 3.9-6.7 QG1 VAL 88 + HA ARG 66 far 0 100 0 - 4.6-5.7 QD2 LEU 86 + HA ARG 66 far 0 92 0 - 4.8-7.0 QG1 VAL 88 + HA GLU 113 far 0 58 0 - 5.5-6.9 QD2 LEU 86 + HA ARG 366 far 0 92 0 - 6.1-8.1 QD2 LEU 118 + HA GLU 113 far 0 53 0 - 6.6-7.8 QD1 LEU 118 + HA GLU 113 far 0 31 0 - 7.1-8.1 QG1 VAL 88 + HA GLU 413 far 0 58 0 - 7.7-9.9 QD1 ILE 100 + HA GLU 113 far 0 34 0 - 9.1-10.6 Violated in 17 structures by 0.28 A. Peak 2431 from c13no.peaks (0.75, 3.80, 60.81 ppm; 3.99 A): 2 out of 13 assignments used, quality = 0.94: QD1 LEU 65 + HA ARG 66 OK 90 100 90 100 2.5-4.7 946/3.0=56, 8283/3.4=46, 2368=45, 8286/5.3=31...(18) QD1 LEU 87 + HA ARG 66 OK 43 96 55 82 1.7-5.6 2.1/8226=29, 2560/2541=28, 8273=26, 6.6/2429=22...(10) QD1 LEU 87 - HA ARG 366 far 5 96 5 - 4.1-5.9 QD2 LEU 89 - HA GLU 113 far 1 49 3 - 4.0-7.3 QD1 LEU 65 - HA ARG 366 far 0 100 0 - 4.8-7.4 QD1 LEU 84 - HA ARG 366 far 0 96 0 - 5.6-7.0 QD1 LEU 65 - HA GLU 413 far 0 58 0 - 5.8-8.5 QD2 LEU 89 - HA ARG 366 far 0 93 0 - 6.3-10.1 QD1 LEU 84 - HA ARG 66 far 0 96 0 - 7.4-9.3 QD1 LEU 65 - HA GLU 113 far 0 58 0 - 7.5-9.5 QD2 LEU 89 - HA ARG 66 far 0 93 0 - 8.6-10.3 Violated in 2 structures by 0.02 A. Peak 2432 from c13no.peaks (7.39, 1.59, 30.54 ppm; 5.06 A): 1 out of 8 assignments used, quality = 1.00: H GLU 67 + QG ARG 66 OK 100 100 100 100 1.6-2.9 4.5=100 QE PHE 47 - QG ARG 66 far 4 87 5 - 4.9-7.3 HH2 TRP 72 - QG ARG 366 lone 3 97 30 12 4.6-7.3 205/2413=8, 3078/2412=3 QE PHE 47 - QG ARG 366 far 0 87 0 - 5.2-7.1 HZ2 TRP 72 - QG ARG 366 far 0 78 0 - 5.8-8.8 HH2 TRP 72 - QG ARG 66 far 0 97 0 - 6.0-8.6 H GLU 67 - QG ARG 366 far 0 100 0 - 6.9-9.8 HZ2 TRP 72 - QG ARG 66 far 0 78 0 - 7.6-10.0 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 1 assignment used, quality = 0.00: HE22 GLN 64 + HD3 ARG 66 far 0 89 0 - 6.5-10.9 Violated in 20 structures by 3.67 A. Peak 2434 from c13no.peaks (7.40, 3.04, 43.48 ppm; 5.47 A): 1 out of 7 assignments used, quality = 0.98: H GLU 67 + HD3 ARG 66 OK 98 98 100 100 1.6-4.2 949/1.8=93, 953/2.5=93, 952/3.2=93, 6.0=75...(15) HH2 TRP 72 - HD3 ARG 366 far 15 100 15 - 5.1-8.6 QE PHE 47 - HD3 ARG 366 far 2 63 3 - 5.3-8.8 QE PHE 47 - HD3 ARG 66 far 0 63 0 - 6.3-9.2 H GLU 67 - HD3 ARG 366 far 0 98 0 - 8.1-11.6 HH2 TRP 72 - HD3 ARG 66 far 0 100 0 - 8.4-10.6 HH2 TRP 72 - HD2 ARG 78 far 0 71 0 - 9.6-13.3 Violated in 0 structures by 0.00 A. Peak 2435 from c13no.peaks (6.85, 3.09, 43.48 ppm; 5.50 A): 0 out of 1 assignment used, quality = 0.00: HE22 GLN 64 + HD2 ARG 66 far 0 89 0 - 6.9-10.8 Violated in 20 structures by 3.59 A. Peak 2436 from c13no.peaks (7.39, 3.09, 43.48 ppm; 5.47 A): 1 out of 10 assignments used, quality = 1.00: H GLU 67 + HD2 ARG 66 OK 100 100 100 100 1.7-3.5 953/2.5=95, 952/3.2=94, 949=89, 2434/1.8=81...(16) HH2 TRP 72 - HD2 ARG 366 far 10 99 10 - 5.1-8.2 QE PHE 47 - HD2 ARG 66 far 6 76 8 - 4.9-8.5 QE PHE 47 - HD2 ARG 366 far 0 76 0 - 6.4-8.6 HZ2 TRP 72 - HD2 ARG 366 far 0 65 0 - 6.8-9.7 HH2 TRP 72 - HD2 ARG 66 far 0 99 0 - 7.4-10.2 H GLU 67 - HD2 ARG 366 far 0 100 0 - 7.9-11.7 HZ2 TRP 72 - HD2 ARG 66 far 0 65 0 - 8.7-11.5 HZ2 TRP 72 - HD2 ARG 78 far 0 37 0 - 9.3-13.6 HH2 TRP 72 - HD2 ARG 78 far 0 66 0 - 9.6-13.3 Violated in 0 structures by 0.00 A. Peak 2437 from c13no.peaks (7.39, 1.86, 30.54 ppm; 3.95 A): 1 out of 8 assignments used, quality = 1.00: H GLU 67 + QB ARG 66 OK 100 100 100 100 2.6-3.5 3.8=100 QE PHE 47 - QB ARG 66 far 6 76 8 - 3.8-6.3 HH2 TRP 72 - QB ARG 66 far 0 99 0 - 4.5-7.5 HH2 TRP 72 - QB ARG 366 far 0 99 0 - 4.8-6.5 QE PHE 47 - QB ARG 366 far 0 76 0 - 5.0-6.4 H GLU 67 - QB ARG 366 far 0 100 0 - 5.9-7.9 HZ2 TRP 72 - QB ARG 66 far 0 65 0 - 6.0-9.2 HZ2 TRP 72 - QB ARG 366 far 0 65 0 - 6.2-8.4 Violated in 0 structures by 0.00 A. Peak 2438 from c13no.peaks (7.39, 3.80, 60.81 ppm; 4.44 A): 2 out of 9 assignments used, quality = 1.00: H GLU 67 + HA ARG 66 OK 100 100 100 100 3.4-3.6 3.6=100 QE PHE 47 + HA ARG 66 OK 57 76 78 97 2.5-5.3 3164/2429=56, 311/2541=30, 318/2431=29, 2.2/103=29...(12) HH2 TRP 72 - HA ARG 66 far 12 99 13 - 4.0-6.1 HZ2 TRP 72 - HA ARG 66 far 0 65 0 - 5.0-8.1 HH2 TRP 72 - HA ARG 366 far 0 99 0 - 6.4-8.7 QE PHE 47 - HA ARG 366 far 0 76 0 - 6.8-9.3 H GLU 67 - HA ARG 366 far 0 100 0 - 7.2-8.8 HZ2 TRP 72 - HA ARG 366 far 0 65 0 - 8.3-11.0 H GLU 67 - HA GLU 413 far 0 57 0 - 8.5-10.7 Violated in 0 structures by 0.00 A. Peak 2439 from c13no.peaks (8.68, 3.04, 43.48 ppm; 5.04 A increased from 4.75 A): 1 out of 4 assignments used, quality = 1.00: H ARG 66 + HD3 ARG 66 OK 100 100 100 100 2.6-5.0 941/3.2=95, 942/2.5=92, 940/1.8=90, 3.0/1289=64...(14) H ARG 66 - HD3 ARG 366 far 0 100 0 - 5.7-9.5 H GLU 81 - HD3 ARG 366 far 0 65 0 - 8.4-12.0 H GLU 81 - HD2 ARG 78 far 0 39 0 - 8.6-11.6 Violated in 1 structures by 0.00 A. Peak 2440 from c13no.peaks (8.99, 3.04, 43.48 ppm; 4.90 A): 1 out of 2 assignments used, quality = 0.42: H VAL 88 + HD3 ARG 366 OK 42 57 100 73 1.5-4.8 2448/3.2=64, ~3139=15, 4.0/2808=9, 4.2/2807=2 H VAL 88 - HD3 ARG 66 far 0 57 0 - 7.2-10.0 Violated in 1 structures by 0.00 A. Peak 2441 from c13no.peaks (8.69, 3.09, 43.48 ppm; 4.96 A): 1 out of 4 assignments used, quality = 0.97: H ARG 66 + HD2 ARG 66 OK 97 97 100 100 2.1-4.6 941/3.2=92, 942/2.5=89, 940=85, 2439/1.8=78...(17) H ARG 66 - HD2 ARG 366 far 0 97 0 - 5.6-9.5 H GLU 81 - HD2 ARG 366 far 0 78 0 - 8.3-12.4 H GLU 81 - HD2 ARG 78 far 0 46 0 - 8.6-11.6 Violated in 0 structures by 0.00 A. Peak 2442 from c13no.peaks (9.00, 3.09, 43.48 ppm; 5.24 A): 0 out of 0 assignments used, quality = 0.00: Peak 2443 from c13no.peaks (8.69, 1.59, 30.54 ppm; 4.35 A): 1 out of 3 assignments used, quality = 0.97: H ARG 66 + QG ARG 66 OK 97 97 100 100 1.9-3.8 4.3=100 H ARG 66 - QG ARG 366 far 0 97 0 - 4.7-7.8 H GLU 81 - QG ARG 366 far 0 78 0 - 7.8-10.9 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 2.6-2.9 3.0=100 H ARG 66 - HA ARG 366 far 0 97 0 - 6.0-7.8 H ARG 66 - HA GLU 413 far 0 53 0 - 7.7-9.9 Violated in 0 structures by 0.00 A. Peak 2446 from c13no.peaks (8.52, 3.80, 60.81 ppm; 4.60 A increased from 4.09 A): 2 out of 7 assignments used, quality = 0.85: H LEU 68 + HA ARG 66 OK 73 99 75 99 3.8-5.0 963/3.6=73, 6.5=36, 973/5.3=35, 6.6/2546=28...(13) H ALA 116 + HA GLU 113 OK 44 48 93 99 3.3-4.7 565/567=56, 544/2.9=52, 3805/5.3=38, ~1271=31...(12) H LEU 89 - HA ARG 366 far 2 95 3 - 4.6-7.9 H LEU 89 - HA ARG 66 far 0 95 0 - 6.2-7.6 H LEU 89 - HA GLU 113 far 0 50 0 - 7.2-9.2 H LEU 68 - HA ARG 366 far 0 99 0 - 9.1-10.9 H LEU 68 - HA GLU 413 far 0 55 0 - 9.5-12.0 Violated in 0 structures by 0.00 A. Peak 2447 from c13no.peaks (8.69, 1.86, 30.54 ppm; 3.55 A): 1 out of 3 assignments used, quality = 0.97: H ARG 66 + QB ARG 66 OK 97 97 100 100 2.1-2.7 3.3=100 H ARG 66 - QB ARG 366 far 0 97 0 - 4.7-5.8 H GLU 81 - QB ARG 366 far 0 78 0 - 9.4-11.3 Violated in 0 structures by 0.00 A. Peak 2448 from c13no.peaks (8.99, 1.86, 30.54 ppm; 4.88 A): 1 out of 2 assignments used, quality = 0.54: H VAL 88 + QB ARG 366 OK 54 57 100 94 1.7-4.2 2440/3.2=63, 4.0/3147=56, 4.0/3145=42, 3.0/3139=22 H VAL 88 - QB ARG 66 poor 17 57 30 - 3.8-6.7 Violated in 0 structures by 0.00 A. Peak 2449 from c13no.peaks (2.38, 2.25, 35.40 ppm; 2.42 A): 1 out of 2 assignments used, quality = 1.00: HG2 GLU 67 + HG3 GLU 67 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLU 85 - HG3 GLU 367 far 0 92 0 - 5.3-9.2 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 6 assignments used, quality = 1.00: QB GLU 67 + HG3 GLU 67 OK 100 100 100 100 2.2-2.4 2.5=100 QB GLU 85 - HG3 GLU 367 far 0 100 0 - 3.5-6.6 HB3 GLN 64 - HG3 GLU 67 far 0 85 0 - 4.9-6.1 QB GLN 71 - HG3 GLU 67 far 0 85 0 - 5.0-6.6 HG3 MET 83 - HG3 GLU 367 far 0 63 0 - 9.3-12.5 HB2 PRO 112 - HG3 GLU 367 far 0 73 0 - 9.7-12.3 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 4 assignments used, quality = 0.99: QD2 LEU 68 + HG3 GLU 67 OK 99 99 100 100 1.8-4.6 2457/1.8=82, 282/270=57, ~2458=54, 281/2467=54...(13) QD2 LEU 87 - HG3 GLU 367 far 0 71 0 - 6.0-7.1 QD2 LEU 87 - HG3 GLU 67 far 0 71 0 - 7.6-9.2 HG LEU 65 - HG3 GLU 67 far 0 100 0 - 8.7-10.1 Violated in 0 structures by 0.00 A. Peak 2452 from c13no.peaks (2.71, 2.25, 35.40 ppm; 5.50 A increased from 4.54 A): 1 out of 3 assignments used, quality = 0.76: HG2 GLN 71 + HG3 GLU 67 OK 76 99 78 99 4.5-5.8 3.5/270=86, 3.5/2467=77, 2507/2451=49, 2488/6.8=41 HG2 GLN 64 - HG3 GLU 67 far 0 93 0 - 6.6-8.3 HA ARG 44 - HG3 GLU 67 far 0 81 0 - 9.0-10.6 Violated in 7 structures by 0.05 A. Peak 2453 from c13no.peaks (4.12, 2.25, 35.40 ppm; 4.41 A): 0 out of 4 assignments used, quality = 0.00: HA GLN 64 + HG3 GLU 67 far 7 100 8 - 4.2-5.9 HD2 PRO 112 + HG3 GLU 367 far 0 93 0 - 7.3-11.2 HA ALA 63 + HG3 GLU 67 far 0 87 0 - 7.6-10.0 HA PHE 50 + HG3 GLU 67 far 0 78 0 - 10.0-12.2 Violated in 20 structures by 0.75 A. Peak 2454 from c13no.peaks (4.12, 2.37, 35.40 ppm; 4.36 A): 1 out of 4 assignments used, quality = 0.76: HA GLN 64 + HG2 GLU 67 OK 76 100 93 83 2.8-4.6 214/950=55, 3.6/2478=40, 2466/2.5=29, 213/7.8=6 HA ALA 63 - HG2 GLU 67 far 0 76 0 - 6.6-8.7 HD2 PRO 112 - HG2 GLU 367 far 0 98 0 - 6.6-10.4 HA PHE 50 - HG2 GLU 67 far 0 89 0 - 8.7-10.4 Violated in 2 structures by 0.04 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 64 + HG2 GLU 67 far 0 93 0 - 5.3-6.9 HG2 GLN 71 + HG2 GLU 67 far 0 99 0 - 5.3-6.3 HA ARG 44 + HG2 GLU 67 far 0 81 0 - 8.7-9.8 Violated in 20 structures by 1.09 A. Peak 2456 from c13no.peaks (1.57, 2.37, 35.40 ppm; 5.50 A increased from 4.63 A): 1 out of 3 assignments used, quality = 0.80: QG ARG 66 + HG2 GLU 67 OK 80 89 90 100 3.6-5.7 2462/2.5=99, 2459/1.8=82, 953/950=80, 6.4/1363=49...(12) QB ALA 63 - HG2 GLU 67 far 2 71 3 - 5.6-7.5 QG ARG 66 - HG2 GLU 367 far 0 89 0 - 9.3-12.4 Violated in 3 structures by 0.02 A. Peak 2457 from c13no.peaks (0.97, 2.37, 35.40 ppm; 4.95 A): 1 out of 4 assignments used, quality = 0.99: QD2 LEU 68 + HG2 GLU 67 OK 99 99 100 100 1.8-3.8 2451/1.8=78, 2.1/2458=68, 2534/2477=57, 282/2473=50...(12) QD2 LEU 87 - HG2 GLU 367 far 0 71 0 - 5.6-6.9 HG LEU 65 - HG2 GLU 67 far 0 100 0 - 7.2-8.8 QD2 LEU 87 - HG2 GLU 67 far 0 71 0 - 7.4-8.9 Violated in 0 structures by 0.00 A. Peak 2458 from c13no.peaks (1.06, 2.37, 35.40 ppm; 5.37 A): 1 out of 1 assignment used, quality = 0.93: QD1 LEU 68 + HG2 GLU 67 OK 93 93 100 100 1.8-3.9 2.1/2457=86, ~2451=65, 4.5/2477=61, 6.5/1363=45...(10) 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 2 assignments used, quality = 0.60: QG ARG 66 + HG3 GLU 67 OK 60 89 68 100 5.0-5.6 2462/2.5=99, 2456/1.8=82, 953/2468=71, 6.4/191=52...(9) QB ALA 63 - HG3 GLU 67 far 0 71 0 - 6.5-8.7 Violated in 4 structures by 0.02 A. Peak 2460 from c13no.peaks (2.38, 2.12, 29.25 ppm; 2.59 A): 2 out of 13 assignments used, quality = 1.00: HG2 GLU 67 + QB GLU 67 OK 100 100 100 100 2.3-2.4 2.5=100 HG3 GLU 60 + HB2 GLU 60 OK 33 76 50 86 2.2-3.0 3.0=64, 1765/2465=19, 8138/8137=15, ~298=13...(9) HG2 GLU 85 - QB GLU 367 far 0 92 0 - 3.2-7.1 HG2 GLU 67 - HB3 GLN 64 far 0 68 0 - 3.5-4.6 HG3 GLU 60 - HB3 GLN 64 far 0 48 0 - 5.6-9.2 HB2 PRO 58 - HB2 GLU 60 far 0 82 0 - 5.6-7.8 HB2 PRO 58 - HB2 GLU 360 far 0 82 0 - 6.4-10.0 HG2 GLU 114 - HB2 GLU 360 far 0 87 0 - 7.7-10.7 HG3 GLU 60 - QB GLU 67 far 0 81 0 - 8.1-12.5 HG2 GLU 85 - HB3 GLN 364 far 0 57 0 - 9.0-12.8 HG2 GLU 114 - QB GLU 367 far 0 92 0 - 9.1-12.5 HG2 GLU 114 - HB3 GLN 364 far 0 57 0 - 9.6-12.2 HG2 GLN 101 - HB2 GLU 60 far 0 98 0 - 10.0-12.8 Violated in 0 structures by 0.00 A. Peak 2461 from c13no.peaks (2.26, 2.12, 29.25 ppm; 2.68 A): 2 out of 18 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 LEU 89 - QB GLU 367 far 0 99 0 - 4.0-7.1 HG3 GLU 85 - QB GLU 367 far 0 100 0 - 4.3-7.1 HB2 GLN 64 - QB GLU 67 far 0 71 0 - 4.6-6.4 HG2 PRO 58 - HB2 GLU 60 far 0 97 0 - 4.8-8.0 HG3 GLU 67 - HB3 GLN 64 far 0 67 0 - 4.9-6.1 HB2 GLN 64 - HB2 GLU 60 far 0 66 0 - 5.5-9.1 HB2 LEU 89 - HB3 GLN 364 far 0 65 0 - 5.7-11.2 HB VAL 119 - HB2 GLU 360 far 0 91 0 - 6.0-9.5 HG3 GLU 114 - HB2 GLU 360 far 0 91 0 - 6.0-9.1 HG2 PRO 58 - HB2 GLU 360 far 0 97 0 - 7.0-10.1 HB2 LEU 89 - HB2 GLU 360 far 0 95 0 - 8.3-13.7 HG3 GLU 114 - QB GLU 367 far 0 96 0 - 8.4-11.7 HG3 GLU 114 - HB3 GLN 364 far 0 61 0 - 8.4-11.7 QG GLU 54 - HB2 GLU 60 far 0 96 0 - 8.7-10.1 HG3 GLU 85 - HB3 GLN 364 far 0 68 0 - 9.4-12.5 HG2 PRO 97 - HB2 GLU 60 far 0 64 0 - 9.6-12.2 Violated in 0 structures by 0.00 A. Peak 2462 from c13no.peaks (1.57, 2.12, 29.25 ppm; 3.63 A): 1 out of 15 assignments used, quality = 0.83: QG ARG 66 + QB GLU 67 OK 83 89 98 96 2.7-3.6 953/951=48, 2456/2.5=29, 2459/2.5=28, 5.5=28...(15) QB ALA 63 - HB2 GLU 60 far 2 66 3 - 3.6-5.4 QB ALA 63 - QB GLU 67 far 0 71 0 - 4.1-6.6 QB ALA 63 - HB3 GLN 64 far 0 41 0 - 4.5-5.0 QG ARG 66 - HB3 GLN 64 far 0 54 0 - 4.5-7.4 QG ARG 66 - QB GLU 367 far 0 89 0 - 8.1-10.6 QB ALA 63 - HB2 GLU 360 far 0 66 0 - 8.9-12.4 QG ARG 66 - HB2 GLU 60 far 0 84 0 - 9.1-12.1 QG ARG 74 - QB GLU 67 far 0 96 0 - 9.2-11.3 QB ALA 63 - QB GLU 367 far 0 71 0 - 9.4-11.7 HG12 ILE 100 - HB2 GLU 360 far 0 97 0 - 9.8-12.2 HG12 ILE 100 - HB2 GLU 60 far 0 97 0 - 9.9-12.8 QG ARG 66 - HB3 GLN 364 far 0 54 0 - 9.9-12.8 Violated in 0 structures by 0.00 A. Peak 2463 from c13no.peaks (0.97, 2.12, 29.25 ppm; 4.82 A increased from 4.06 A): 3 out of 14 assignments used, quality = 0.90: QD2 LEU 68 + QB GLU 67 OK 64 99 65 100 3.6-5.3 2457/2.5=68, 2451/2.5=67, 980/4.0=64, 809/5.5=55...(11) QD2 LEU 68 + HB3 GLN 64 OK 50 66 90 85 3.3-5.1 ~2499=45, 2.1/2464=45, ~2497=43, 166/5.8=10 QD2 LEU 87 + QB GLU 367 OK 42 71 75 79 4.3-5.4 956/951=71, 8226/5.2=24, ~957=6 QG2 VAL 119 - HB2 GLU 360 far 0 95 0 - 5.2-7.5 HG LEU 65 - HB3 GLN 64 far 0 68 0 - 5.3-7.2 HG LEU 65 - QB GLU 67 far 0 100 0 - 5.8-8.6 QD2 LEU 87 - QB GLU 67 far 0 71 0 - 5.8-7.2 QD2 LEU 87 - HB3 GLN 364 far 0 41 0 - 7.7-8.9 HG LEU 65 - HB2 GLU 60 far 0 98 0 - 8.4-9.5 QG2 VAL 119 - HB2 GLU 60 far 0 95 0 - 8.5-10.9 QD2 LEU 87 - HB3 GLN 64 far 0 41 0 - 8.9-10.4 HG LEU 65 - QB GLU 367 far 0 100 0 - 9.1-11.8 Violated in 0 structures by 0.00 A. Peak 2464 from c13no.peaks (1.05, 2.12, 29.25 ppm; 4.31 A): 2 out of 5 assignments used, quality = 0.86: QD1 LEU 68 + HB3 GLN 64 OK 65 67 100 97 1.7-3.5 2499/3.0=54, 2497/3.0=50, 2513/3.8=39, 2510/276=37...(8) QD1 LEU 68 + QB GLU 67 OK 59 100 60 99 3.0-5.2 971/4.0=57, 2458/2.5=45, ~2457=38, 195/5.5=37...(11) QD1 LEU 68 - HB2 GLU 60 far 0 97 0 - 8.1-9.7 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 16 assignments used, quality = 0.90: QG2 THR 56 + HB2 GLU 60 OK 90 90 100 100 1.4-3.8 1767/1.8=79, 2229/3.0=58, 2231/3.0=58, 894/4.1=39...(17) QG2 THR 56 - HB3 GLN 64 far 0 60 0 - 6.1-7.9 HB3 LEU 62 - HB2 GLU 360 far 0 82 0 - 6.6-10.3 HG3 GLN 91 - HB3 GLN 64 far 0 54 0 - 7.0-9.4 HB3 LEU 62 - QB GLU 67 far 0 87 0 - 7.1-11.0 HB3 LEU 62 - HB2 GLU 60 far 0 82 0 - 7.2-9.7 HB3 LEU 62 - QB GLU 367 far 0 87 0 - 7.5-11.2 HG3 GLN 91 - QB GLU 67 far 0 89 0 - 7.8-10.1 HB3 LEU 62 - HB3 GLN 64 far 0 53 0 - 7.9-9.9 QG2 THR 56 - QB GLU 67 far 0 95 0 - 8.7-11.1 HB3 LEU 62 - HB3 GLN 364 far 0 53 0 - 8.7-12.0 HG3 GLN 91 - QB GLU 367 far 0 89 0 - 9.0-11.2 HG3 GLN 91 - HB2 GLU 60 far 0 84 0 - 9.1-11.7 HG3 GLN 91 - HB2 GLU 360 far 0 84 0 - 9.9-14.0 Violated in 1 structures by 0.00 A. Peak 2466 from c13no.peaks (4.12, 2.12, 29.25 ppm; 3.17 A): 2 out of 16 assignments used, quality = 0.78: HA GLN 64 + HB3 GLN 64 OK 67 67 100 100 2.2-2.4 3.0=100 HA GLN 64 + QB GLU 67 OK 33 100 50 66 2.2-4.5 214/951=37, 2454/2.5=35, 1340=13, 213/6.3=4 HA TYR 52 - HB2 GLU 60 far 9 71 13 - 2.4-5.4 HA ALA 63 - QB GLU 67 far 0 76 0 - 4.4-7.0 HD2 PRO 112 - QB GLU 367 far 0 98 0 - 4.7-8.4 HA PHE 50 - HB3 GLN 64 far 0 54 0 - 5.1-6.8 HD2 PRO 112 - HB2 GLU 360 far 0 94 0 - 5.2-9.7 HD2 PRO 112 - HB3 GLN 364 far 0 64 0 - 5.7-9.2 HA GLN 64 - HB2 GLU 60 far 0 97 0 - 6.2-9.8 HA PHE 50 - HB2 GLU 60 far 0 84 0 - 6.3-8.9 HA ALA 63 - HB3 GLN 64 far 0 44 0 - 6.4-6.6 HA ALA 63 - HB2 GLU 60 far 0 71 0 - 6.6-8.4 HA PHE 50 - QB GLU 67 far 0 89 0 - 8.6-11.0 HA ALA 63 - QB GLU 367 far 0 76 0 - 9.4-11.8 HA TYR 52 - HB3 GLN 64 far 0 44 0 - 9.8-10.9 HA ARG 74 - QB GLU 367 far 0 99 0 - 9.8-12.0 Violated in 0 structures by 0.00 A. Peak 2467 from c13no.peaks (6.73, 2.25, 35.40 ppm; 4.70 A): 1 out of 1 assignment used, quality = 0.97: HE22 GLN 71 + HG3 GLU 67 OK 97 100 98 100 3.5-4.7 268=97, 1.7/270=93, ~2473=62, 2471/1.8=60...(6) Violated in 3 structures by 0.02 A. Peak 2468 from c13no.peaks (7.39, 2.25, 35.40 ppm; 4.62 A increased from 4.10 A): 1 out of 4 assignments used, quality = 1.00: H GLU 67 + HG3 GLU 67 OK 100 100 100 100 3.8-4.5 951/2.5=97, 950/1.8=93, 3.0/191=82, 5.2=72...(14) QE PHE 47 - HG3 GLU 67 far 0 81 0 - 8.0-9.3 HH2 TRP 72 - HG3 GLU 67 far 0 99 0 - 9.6-11.1 HH2 TRP 72 - HG3 GLU 367 far 0 99 0 - 9.9-11.3 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 4 assignments used, quality = 1.00: HE21 GLN 71 + HG3 GLU 67 OK 100 100 100 100 2.8-4.1 270=100, 2473/1.8=69, 1.7/2467=66, ~2471=39...(6) H GLU 85 - HG3 GLU 367 far 2 96 3 - 4.2-6.9 H GLN 82 - HG3 GLU 367 far 0 97 0 - 7.1-9.0 H ALA 43 - HG3 GLU 67 far 0 100 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 2471 from c13no.peaks (6.73, 2.37, 35.40 ppm; 5.50 A increased from 4.46 A): 1 out of 1 assignment used, quality = 0.95: HE22 GLN 71 + HG2 GLU 67 OK 95 100 95 100 4.8-5.6 1.7/2473=97, 2467/1.8=95, ~270=86, ~2469=83 Violated in 4 structures by 0.02 A. Peak 2472 from c13no.peaks (7.39, 2.37, 35.40 ppm; 4.04 A): 1 out of 3 assignments used, quality = 0.99: H GLU 67 + HG2 GLU 67 OK 99 99 100 100 2.5-3.8 950=99, 951/2.5=86, 3.0/1363=61, 2468/1.8=60...(14) QE PHE 47 - HG2 GLU 67 far 0 65 0 - 6.8-8.2 HH2 TRP 72 - HG2 GLU 67 far 0 100 0 - 9.5-10.7 Violated in 0 structures by 0.00 A. Peak 2473 from c13no.peaks (7.87, 2.37, 35.40 ppm; 4.56 A increased from 4.06 A): 1 out of 3 assignments used, quality = 0.99: HE21 GLN 71 + HG2 GLU 67 OK 99 100 100 99 4.1-4.6 270/1.8=90, ~2467=56, ~268=56, 1.7/2471=55 H GLU 85 - HG2 GLU 367 far 0 99 0 - 5.3-8.3 H GLN 82 - HG2 GLU 367 far 0 90 0 - 8.8-10.7 Violated in 2 structures by 0.01 A. Peak 2475 from c13no.peaks (7.39, 4.21, 59.21 ppm; 3.65 A): 1 out of 7 assignments used, quality = 0.99: H GLU 67 + HA GLU 67 OK 99 99 100 100 2.7-2.9 3.0=100 QE PHE 47 - HA GLU 67 far 0 65 0 - 6.7-8.1 HH2 TRP 72 - HA GLU 367 far 0 100 0 - 7.0-8.5 HH2 TRP 72 - HA GLU 67 far 0 100 0 - 7.2-8.9 H GLU 67 - HA GLU 60 far 0 88 0 - 8.2-10.2 QE PHE 47 - HA GLU 367 far 0 65 0 - 9.2-10.3 QE PHE 47 - HA GLU 60 far 0 54 0 - 10.0-11.0 Violated in 0 structures by 0.00 A. Peak 2476 from c13no.peaks (8.52, 2.25, 35.40 ppm; 5.20 A): 1 out of 2 assignments used, quality = 0.99: H LEU 68 + HG3 GLU 67 OK 99 99 100 100 2.5-4.2 3.6/191=85, 5.5=85, 2477/1.8=80, 963/2468=70...(11) H LEU 89 - HG3 GLU 367 far 0 95 0 - 7.7-9.5 Violated in 0 structures by 0.00 A. Peak 2477 from c13no.peaks (8.53, 2.37, 35.40 ppm; 4.80 A): 1 out of 2 assignments used, quality = 0.83: H LEU 68 + HG2 GLU 67 OK 83 83 100 100 1.8-3.0 217/950=74, 3.6/1363=72, 5.5=67, 2476/1.8=63...(11) H LEU 89 - HG2 GLU 367 far 0 71 0 - 7.2-8.8 Violated in 0 structures by 0.00 A. Peak 2478 from c13no.peaks (8.64, 2.37, 35.40 ppm; 5.50 A increased from 5.25 A): 1 out of 1 assignment used, quality = 0.31: H LEU 65 + HG2 GLU 67 OK 31 90 38 92 5.0-6.0 3.6/2454=81, 6.9/2456=36, 7.7/950=34 Violated in 16 structures by 0.16 A. Peak 2479 from c13no.peaks (7.38, 2.12, 29.25 ppm; 3.17 A): 1 out of 10 assignments used, quality = 1.00: H GLU 67 + QB GLU 67 OK 100 100 100 100 2.0-2.4 951=100, 950/2.5=42, 217/4.0=32, 953/2462=30...(22) H GLU 67 - HB3 GLN 64 far 0 67 0 - 4.7-5.4 QE PHE 47 - QB GLU 67 far 0 92 0 - 6.1-8.1 QE PHE 47 - HB3 GLN 64 far 0 57 0 - 7.1-8.6 HH2 TRP 72 - QB GLU 367 far 0 93 0 - 7.2-8.7 QE PHE 47 - QB GLU 367 far 0 92 0 - 8.4-9.5 HH2 TRP 72 - QB GLU 67 far 0 93 0 - 8.4-9.6 HZ2 TRP 72 - QB GLU 367 far 0 85 0 - 8.4-10.1 HZ2 TRP 72 - QB GLU 67 far 0 85 0 - 9.3-11.0 H GLU 67 - HB2 GLU 60 far 0 97 0 - 9.4-12.4 Violated in 0 structures by 0.00 A. Peak 2481 from c13no.peaks (8.32, 4.21, 59.21 ppm; 4.89 A increased from 4.35 A): 1 out of 5 assignments used, quality = 0.80: H GLN 71 + HA GLU 67 OK 80 89 93 98 3.8-5.1 220=76, 4.6/196=51, 5.0/2596=40, 285/3008=32...(7) H TYR 52 - HA GLU 60 far 0 49 0 - 7.0-8.5 H ARG 74 - HA GLU 67 far 0 71 0 - 8.6-10.5 H ARG 74 - HA GLU 367 far 0 71 0 - 9.0-11.1 H TYR 52 - HA GLU 360 far 0 49 0 - 9.2-14.3 Violated in 3 structures by 0.03 A. Peak 2482 from c13no.peaks (8.33, 2.12, 29.25 ppm; 4.28 A): 0 out of 4 assignments used, quality = 0.00: H GLN 71 + QB GLU 67 far 0 78 0 - 5.0-6.5 H ARG 74 + QB GLU 67 far 0 83 0 - 9.5-11.5 H GLN 71 + HB3 GLN 64 far 0 46 0 - 9.6-10.8 H ARG 74 + QB GLU 367 far 0 83 0 - 9.6-11.8 Violated in 20 structures by 1.44 A. Peak 2483 from c13no.peaks (3.25, 0.97, 22.78 ppm; 4.27 A increased from 3.41 A): 1 out of 4 assignments used, quality = 0.68: HB2 PHE 47 + QD2 LEU 68 OK 68 68 100 100 3.3-4.2 2484/2.1=64, 3.0/2487=61, 1.8/2508=51, ~2511=48...(15) QD ARG 46 - QD2 LEU 68 far 15 99 15 - 3.6-5.3 HB2 PHE 50 - QD2 LEU 68 far 0 96 0 - 5.7-7.8 HD2 ARG 70 - QD2 LEU 68 far 0 85 0 - 7.2-10.3 Violated in 0 structures by 0.00 A. Peak 2484 from c13no.peaks (3.26, 1.05, 26.34 ppm; 3.94 A): 1 out of 3 assignments used, quality = 0.95: HB2 PHE 47 + QD1 LEU 68 OK 95 97 98 100 2.8-4.0 2.4/2511=67, 3.0/2486=61, 2483/2.1=50, ~2508=32...(11) HB2 PHE 50 - QD1 LEU 68 far 2 100 3 - 3.3-5.4 QD ARG 46 - QD1 LEU 68 far 0 98 0 - 5.1-6.6 Violated in 2 structures by 0.01 A. Peak 2485 from c13no.peaks (3.93, 1.05, 26.34 ppm; 3.77 A): 1 out of 5 assignments used, quality = 0.96: HA LEU 65 + QD1 LEU 68 OK 96 97 100 98 1.8-2.8 2378=94, 102/306=30, 6.3/2513=17, 6.8/2499=16...(10) HA LEU 89 - QD1 LEU 368 far 0 99 0 - 7.7-10.2 HA GLN 59 - QD1 LEU 68 far 0 63 0 - 8.8-10.7 HA GLN 82 - QD1 LEU 368 far 0 71 0 - 8.9-12.9 HA LEU 89 - QD1 LEU 68 far 0 99 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 2486 from c13no.peaks (4.42, 1.05, 26.34 ppm; 3.78 A): 1 out of 1 assignment used, quality = 0.99: HA PHE 47 + QD1 LEU 68 OK 99 99 100 100 1.8-3.1 1975=86, 3.0/2484=54, 2487/2.1=53, 3.7/2511=46...(9) 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 2.4-4.3 1975/2.1=80, 3.0/2483=61, 3.0/2533=49, 3.0/2508=44...(10) Violated in 1 structures by 0.00 A. Peak 2488 from c13no.peaks (2.71, 4.07, 58.02 ppm; 4.54 A): 1 out of 4 assignments used, quality = 0.77: HG2 GLN 71 + HA LEU 68 OK 77 99 100 79 3.1-4.2 271/2516=48, 2507/809=46, 2452/6.8=23 HA ARG 44 - HA LEU 68 far 0 85 0 - 6.3-7.2 HG2 GLN 64 - HA LEU 68 far 0 96 0 - 7.4-9.9 QB PRO 40 - HA LEU 68 far 0 78 0 - 8.6-9.8 Violated in 1 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 - 5.6-7.4 Violated in 0 structures by 0.00 A. Peak 2490 from c13no.peaks (1.05, 1.51, 43.23 ppm; 3.87 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 68 + HB3 LEU 68 OK 100 100 100 100 1.9-3.0 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 2.2-3.0 3.0=100 HB2 GLU 113 - HB3 LEU 368 far 0 76 0 - 8.9-12.4 Violated in 0 structures by 0.00 A. Peak 2493 from c13no.peaks (1.52, 2.16, 43.23 ppm; 3.71 A): 1 out of 5 assignments used, quality = 1.00: HB3 LEU 68 + HB2 LEU 68 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ARG 44 - HB2 LEU 68 far 0 92 0 - 6.8-9.2 HG3 ARG 70 - HB2 LEU 68 far 0 97 0 - 8.0-10.4 HB3 LYS 80 - HB2 LEU 368 far 0 85 0 - 8.9-11.6 Violated in 0 structures by 0.00 A. Peak 2494 from c13no.peaks (1.52, 4.07, 58.02 ppm; 4.08 A): 1 out of 6 assignments used, quality = 0.99: HB3 LEU 68 + HA LEU 68 OK 99 99 100 100 2.5-3.0 3.0=100 HG3 ARG 70 - HA LEU 68 far 0 99 0 - 6.5-8.8 HB3 LYS 80 - HA LEU 368 far 0 73 0 - 6.6-9.2 QB ALA 63 - HA LEU 68 far 0 65 0 - 8.0-9.7 HB2 ARG 44 - HA LEU 68 far 0 83 0 - 8.4-9.8 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 6 assignments used, quality = 0.89: HB3 PHE 47 + QD1 LEU 68 OK 89 89 100 100 4.0-5.1 1.8/2484=100, 2.4/2511=96, 3.0/2486=91, ~2483=75...(11) HB2 CYS 49 - QD1 LEU 68 poor 18 60 35 88 4.7-7.0 4.4/2509=55, 6.7/2510=39, 7.2/2009=34, 7.2/2013=31 HD3 ARG 66 - QD1 LEU 68 poor 16 93 25 69 4.0-7.7 7.8/2485=30, 2434/7.0=30, 1289/8.7=20, 2803/6.3=20 HB3 PHE 92 - QD1 LEU 68 far 0 100 0 - 8.0-10.5 HD3 ARG 66 - QD1 LEU 368 far 0 93 0 - 9.0-11.9 HB3 PHE 92 - QD1 LEU 368 far 0 100 0 - 9.0-10.9 Violated in 0 structures by 0.00 A. Peak 2497 from c13no.peaks (2.72, 1.05, 26.34 ppm; 5.05 A increased from 4.76 A): 1 out of 4 assignments used, quality = 0.91: HG2 GLN 64 + QD1 LEU 68 OK 91 99 93 99 3.1-5.3 1.8/2499=86, 907/2513=57, 3.5/929=49, 3.0/2464=42...(7) HA ARG 44 - QD1 LEU 68 far 0 93 0 - 5.5-6.6 HG2 GLN 71 - QD1 LEU 68 far 0 95 0 - 5.6-7.0 QB PRO 40 - QD1 LEU 68 far 0 89 0 - 9.4-10.3 Violated in 3 structures by 0.04 A. Peak 2498 from c13no.peaks (2.61, 1.05, 26.34 ppm; 4.82 A): 1 out of 3 assignments used, quality = 1.00: HB3 PHE 50 + QD1 LEU 68 OK 100 100 100 100 2.9-4.3 2009=100, 2.5/2510=76, 1.8/2013=64, 775/778=55 HB2 CYS 69 - QD1 LEU 68 far 0 95 0 - 5.0-6.8 HD3 ARG 44 - QD1 LEU 68 far 0 99 0 - 8.0-10.1 Violated in 0 structures by 0.00 A. Peak 2499 from c13no.peaks (2.50, 1.05, 26.34 ppm; 4.78 A): 1 out of 5 assignments used, quality = 0.82: HG3 GLN 64 + QD1 LEU 68 OK 82 90 93 98 1.8-4.9 1.8/2497=73, 2351/2513=45, 3.5/929=44, 3.0/2464=39...(7) HB3 CYS 69 - QD1 LEU 68 far 0 97 0 - 5.2-7.0 QB GLU 90 - QD1 LEU 68 far 0 65 0 - 7.3-10.2 HG2 GLN 59 - QD1 LEU 368 far 0 100 0 - 9.9-12.5 QB GLU 90 - QD1 LEU 368 far 0 65 0 - 10.0-13.2 Violated in 1 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 1.9-3.1 3.1=100 QG GLU 53 - QD1 LEU 68 far 0 85 0 - 8.4-9.9 Violated in 0 structures by 0.00 A. Peak 2501 from c13no.peaks (2.04, 1.05, 26.34 ppm; 3.30 A): 1 out of 3 assignments used, quality = 1.00: HG LEU 68 + QD1 LEU 68 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 GLU 113 - QD1 LEU 368 far 0 76 0 - 5.7-8.2 HB2 GLU 81 - QD1 LEU 368 far 0 68 0 - 7.8-10.9 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 8 assignments used, quality = 0.99: HB3 LEU 68 + QD1 LEU 68 OK 99 99 100 100 1.9-3.0 3.1=100 QB ALA 63 - QD1 LEU 68 far 0 65 0 - 5.1-6.2 HB2 ARG 44 - QD1 LEU 68 far 0 83 0 - 7.6-9.0 HG3 ARG 70 - QD1 LEU 68 far 0 99 0 - 8.0-10.0 HB3 LYS 80 - QD1 LEU 368 far 0 73 0 - 8.0-11.2 QB ALA 63 - QD1 LEU 368 far 0 65 0 - 8.5-10.5 QB ALA 117 - QD1 LEU 368 far 0 100 0 - 9.3-10.5 Violated in 0 structures by 0.00 A. Peak 2503 from c13no.peaks (1.52, 0.97, 22.78 ppm; 3.41 A): 1 out of 5 assignments used, quality = 1.00: HB3 LEU 68 + QD2 LEU 68 OK 100 100 100 100 2.2-3.2 3.1=100 HB3 LYS 80 - QD2 LEU 368 far 0 85 0 - 6.4-9.4 HG3 ARG 70 - QD2 LEU 68 far 0 97 0 - 7.2-9.9 HB2 ARG 44 - QD2 LEU 68 far 0 92 0 - 7.4-8.6 Violated in 0 structures by 0.00 A. Peak 2504 from c13no.peaks (1.59, 0.97, 22.78 ppm; 3.39 A): 0 out of 7 assignments used, quality = 0.00: QB ALA 43 + QD2 LEU 68 far 0 87 0 - 3.7-4.7 QG ARG 66 + QD2 LEU 68 far 0 100 0 - 5.4-7.6 HG LEU 45 + QD2 LEU 68 far 0 73 0 - 5.9-9.5 QG ARG 48 + QD2 LEU 68 far 0 65 0 - 6.4-9.0 QB ALA 95 + QD2 LEU 68 far 0 81 0 - 9.2-10.4 QG ARG 66 + QD2 LEU 368 far 0 100 0 - 9.4-12.2 Violated in 20 structures by 0.68 A. Peak 2505 from c13no.peaks (1.95, 0.97, 22.78 ppm; 3.67 A increased from 2.93 A): 1 out of 4 assignments used, quality = 0.57: QB ARG 46 + QD2 LEU 68 OK 57 71 95 84 2.2-3.8 4.0/2533=29, 3.4/2532=27, 5.3/2487=26, 1584/1582=21...(8) HB2 LEU 65 - QD2 LEU 68 far 0 100 0 - 5.6-7.1 QB ARG 70 - QD2 LEU 68 far 0 60 0 - 5.7-7.1 HB3 GLU 81 - QD2 LEU 368 far 0 97 0 - 6.2-9.2 Violated in 4 structures by 0.02 A. Peak 2506 from c13no.peaks (2.17, 0.97, 22.78 ppm; 3.32 A): 1 out of 4 assignments used, quality = 1.00: HB2 LEU 68 + QD2 LEU 68 OK 100 100 100 100 2.1-3.2 3.1=100 HB3 GLN 64 - QD2 LEU 68 far 2 68 3 - 3.3-5.1 QB GLN 71 - QD2 LEU 68 far 0 68 0 - 5.2-6.7 QG GLU 90 - QD2 LEU 68 far 0 65 0 - 9.6-13.1 Violated in 0 structures by 0.00 A. Peak 2507 from c13no.peaks (2.70, 0.97, 22.78 ppm; 5.44 A increased from 4.35 A): 1 out of 3 assignments used, quality = 0.89: HG2 GLN 71 + QD2 LEU 68 OK 89 100 90 99 4.3-5.6 2488/809=80, 3.5/281=76, 3.5/282=71, 2452/2451=48 HA ARG 44 - QD2 LEU 68 far 0 60 0 - 5.6-6.6 HG2 GLN 64 - QD2 LEU 68 far 0 78 0 - 5.7-7.3 Violated in 2 structures by 0.01 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 4.2-5.1 1.8/2483=98, 3.0/2487=85, ~2484=79, 2.4/2530=73...(16) HB2 CYS 49 - QD2 LEU 68 far 4 85 5 - 4.9-7.7 HD3 ARG 66 - QD2 LEU 68 far 2 73 3 - 5.1-8.9 HD2 ARG 66 - QD2 LEU 68 far 0 65 0 - 5.7-8.7 HE2 LYS 80 - QD2 LEU 368 far 0 85 0 - 9.8-12.7 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 4 assignments used, quality = 0.74: H PHE 50 + QD1 LEU 68 OK 74 83 90 99 3.5-5.5 778=81, 4.0/2009=65, 4.5/2510=61, 4.0/2013=56 QD PHE 92 - QD1 LEU 368 far 0 100 0 - 7.9-10.2 QD PHE 92 - QD1 LEU 68 far 0 100 0 - 8.3-9.9 HZ PHE 92 - QD1 LEU 368 far 0 76 0 - 10.0-13.1 Violated in 4 structures by 0.07 A. Peak 2510 from c13no.peaks (7.02, 1.05, 26.34 ppm; 4.57 A increased from 3.66 A): 1 out of 2 assignments used, quality = 0.91: QD PHE 50 + QD1 LEU 68 OK 91 100 98 94 3.6-4.6 2.5/2009=67, 2.5/2013=53, 4.5/2509=40, 276/2464=23...(6) HD2 HIS 51 - QD1 LEU 68 far 0 87 0 - 6.9-8.3 Violated in 1 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 = 0.64: QD PHE 47 + QD1 LEU 68 OK 64 65 98 100 3.1-3.9 2.4/2484=64, 3.7/2486=50, 306=47, ~2483=36...(15) QE PHE 50 - QD1 LEU 68 far 0 83 0 - 4.1-5.4 Violated in 3 structures by 0.00 A. Peak 2512 from c13no.peaks (7.66, 1.05, 26.34 ppm; 5.24 A increased from 4.66 A): 2 out of 2 assignments used, quality = 0.97: H PHE 47 + QD1 LEU 68 OK 96 99 98 100 3.6-5.1 3.0/2486=91, 4.1/2484=75, 4.6/2511=69, ~2487=58...(6) HE21 GLN 64 + QD1 LEU 68 OK 30 99 30 100 3.8-6.5 3.5/2499=70, 1.7/929=67, 3.5/2497=66, 920=63...(7) Violated in 0 structures by 0.00 A. Peak 2513 from c13no.peaks (8.12, 1.05, 26.34 ppm; 5.34 A): 1 out of 4 assignments used, quality = 0.94: H GLN 64 + QD1 LEU 68 OK 94 97 98 99 4.1-5.3 907/2497=67, 2351/2499=62, 6.3/2485=48, 3.8/2464=39...(7) H LEU 45 - QD1 LEU 68 far 0 99 0 - 6.7-8.2 H LEU 62 - QD1 LEU 68 far 0 100 0 - 7.2-7.8 H LEU 93 - QD1 LEU 68 far 0 92 0 - 9.3-10.9 Violated in 1 structures by 0.01 A. Peak 2514 from c13no.peaks (8.53, 1.05, 26.34 ppm; 4.28 A): 1 out of 3 assignments used, quality = 0.93: H LEU 68 + QD1 LEU 68 OK 93 93 100 100 1.8-3.6 971=93, 2534/2.1=76, 2528/2.1=72, 2.9/195=69...(15) H LEU 89 - QD1 LEU 368 far 0 85 0 - 7.1-9.5 H LEU 89 - QD1 LEU 68 far 0 85 0 - 8.9-10.5 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 3.6-4.8 4.7=100 H GLU 60 - QD1 LEU 68 far 0 85 0 - 8.7-10.3 Violated in 1 structures by 0.00 A. Peak 2516 from c13no.peaks (8.31, 4.07, 58.02 ppm; 5.29 A increased from 4.46 A): 1 out of 1 assignment used, quality = 0.93: H GLN 71 + HA LEU 68 OK 93 100 98 95 4.5-5.3 271/2488=76, 220/5.4=49, 222/6.9=40, 276/8.0=29 Violated in 2 structures by 0.01 A. Peak 2517 from c13no.peaks (8.52, 4.07, 58.02 ppm; 4.20 A): 1 out of 1 assignment used, quality = 0.99: H LEU 68 + HA LEU 68 OK 99 99 100 100 2.7-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 2518 from c13no.peaks (8.59, 4.07, 58.02 ppm; 4.21 A): 1 out of 1 assignment used, quality = 1.00: H CYS 69 + HA LEU 68 OK 100 100 100 100 3.2-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 2519 from c13no.peaks (7.24, 2.16, 43.23 ppm; 4.79 A): 1 out of 1 assignment used, quality = 1.00: QD PHE 47 + HB2 LEU 68 OK 100 100 100 100 2.0-4.0 301=99, 2523/1.8=82, 306/3.1=78, 96/4.1=63...(15) 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 = 0.34: QE PHE 47 + HB2 LEU 68 OK 34 97 35 100 3.9-6.1 2.2/301=98, 2524/1.8=82, ~2523=72, 91/4.1=67...(11) H GLU 67 - HB2 LEU 68 poor 18 60 30 - 4.0-6.3 HZ2 TRP 72 - HB2 LEU 68 far 0 99 0 - 6.8-8.7 H TRP 72 - HB2 LEU 68 far 0 95 0 - 8.7-9.9 Violated in 12 structures by 0.24 A. Peak 2521 from c13no.peaks (8.52, 2.16, 43.23 ppm; 4.54 A): 1 out of 3 assignments used, quality = 0.99: H LEU 68 + HB2 LEU 68 OK 99 99 100 100 2.1-3.6 3.7=100 H LEU 89 - HB2 LEU 68 far 0 95 0 - 9.1-12.4 H LEU 89 - HB2 LEU 368 far 0 95 0 - 9.1-12.3 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 2.4-4.1 4.1=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 2.1-3.4 301/1.8=93, 306/3.1=75, 96/4.1=61, 2.2/2524=58...(14) Violated in 0 structures by 0.00 A. Peak 2524 from c13no.peaks (7.35, 1.51, 43.23 ppm; 5.44 A increased from 5.12 A): 1 out of 3 assignments used, quality = 0.79: QE PHE 47 + HB3 LEU 68 OK 79 90 88 100 4.4-5.6 2.2/2523=90, ~301=80, 2520/1.8=80, ~2519=69...(12) HZ2 TRP 72 - HB3 LEU 68 far 0 96 0 - 7.1-8.7 H TRP 72 - HB3 LEU 68 far 0 99 0 - 8.9-9.5 Violated in 2 structures by 0.02 A. Peak 2525 from c13no.peaks (8.53, 1.51, 43.23 ppm; 4.77 A): 1 out of 3 assignments used, quality = 0.93: H LEU 68 + HB3 LEU 68 OK 93 93 100 100 2.2-3.6 3.7=100 H LEU 89 - HB3 LEU 368 far 0 85 0 - 9.3-11.7 H LEU 89 - HB3 LEU 68 far 0 85 0 - 9.5-12.0 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 2.4-4.0 4.1=100 Violated in 0 structures by 0.00 A. Peak 2527 from c13no.peaks (7.39, 2.04, 26.98 ppm; 5.50 A increased from 5.32 A): 1 out of 4 assignments used, quality = 0.39: H GLU 67 + HG LEU 68 OK 39 99 40 97 3.9-6.8 217/2528=83, 951/7.5=38, 199/5.6=36, 8.4=28...(6) QE PHE 47 - HG LEU 68 far 0 83 0 - 6.0-7.2 HZ2 TRP 72 - HG LEU 68 far 0 74 0 - 9.1-10.9 HH2 TRP 72 - HG LEU 68 far 0 96 0 - 9.7-10.6 Violated in 11 structures by 0.47 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 = 0.75: H LEU 68 + HG LEU 68 OK 75 83 90 100 2.1-4.5 2534/2.1=76, 2514/2.1=72, 972/3.0=64, 5.0=64...(11) H LEU 89 - HG LEU 368 far 0 71 0 - 8.8-12.4 Violated in 2 structures by 0.03 A. Peak 2529 from c13no.peaks (8.60, 2.04, 26.98 ppm; 3.89 A): 1 out of 2 assignments used, quality = 0.83: H GLY 39 + QG PRO 38 OK 83 85 100 98 1.8-2.0 640/2.0=67, 4.8=55, 646/1526=29, ~1503=27...(10) H CYS 69 - HG LEU 68 far 0 97 0 - 4.4-5.6 Violated in 0 structures by 0.00 A. Peak 2530 from c13no.peaks (7.25, 0.97, 22.78 ppm; 5.39 A increased from 4.54 A): 1 out of 1 assignment used, quality = 1.00: QD PHE 47 + QD2 LEU 68 OK 100 100 100 100 4.2-5.3 306/2.1=98, 2.4/2483=93, 301/3.1=89, 101/2487=80...(19) Violated in 0 structures by 0.00 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 9 76 13 - 4.2-6.3 QE PHE 47 + QD2 LEU 68 far 0 100 0 - 6.0-7.1 HZ2 TRP 72 + QD2 LEU 68 far 0 100 0 - 8.1-9.7 H TRP 72 + QD2 LEU 68 far 0 85 0 - 8.3-9.1 Violated in 17 structures by 0.51 A. Peak 2532 from c13no.peaks (7.56, 0.97, 22.78 ppm; 5.50 A increased from 4.72 A): 1 out of 2 assignments used, quality = 0.71: H ARG 46 + QD2 LEU 68 OK 71 89 80 100 4.0-5.7 3.4/2505=91, 397/2533=65, 1653/1633=56, 1576/1582=56...(8) H LEU 87 - QD2 LEU 368 far 0 98 0 - 8.4-11.4 Violated in 8 structures by 0.05 A. Peak 2533 from c13no.peaks (7.63, 0.97, 22.78 ppm; 5.03 A increased from 4.73 A): 1 out of 2 assignments used, quality = 0.90: H PHE 47 + QD2 LEU 68 OK 90 90 100 100 3.3-4.9 3.0/2487=80, 4.0/2505=75, 4.1/2483=66, ~2486=59...(10) HE21 GLN 64 - QD2 LEU 68 far 0 87 0 - 6.1-8.3 Violated in 0 structures by 0.00 A. Peak 2534 from c13no.peaks (8.53, 0.97, 22.78 ppm; 4.10 A increased from 3.86 A): 1 out of 2 assignments used, quality = 0.83: H LEU 68 + QD2 LEU 68 OK 83 85 98 100 2.4-4.2 2.9/809=82, 970=77, 971/2.1=68, 2528/2.1=67...(13) H LEU 89 - QD2 LEU 368 far 0 73 0 - 8.6-10.7 Violated in 2 structures by 0.01 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 - 4.3-5.0 H LEU 65 + QD2 LEU 68 far 0 83 0 - 5.2-6.4 HE ARG 44 + QD2 LEU 68 far 0 73 0 - 8.5-10.6 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 = 0.86: HB2 TRP 72 + HA CYS 69 OK 68 81 88 96 3.5-4.7 122/123=52, 2638=52, 1.8/2553=51, 3.9/2537=42...(6) HB2 PHE 47 + HA CYS 69 OK 56 65 100 85 3.3-4.1 ~96=40, ~200=38, ~2547=34, ~2542=33 Violated in 0 structures by 0.00 A. Peak 2537 from c13no.peaks (7.15, 3.12, 63.60 ppm; 5.32 A increased from 4.48 A): 1 out of 1 assignment used, quality = 0.55: HD1 TRP 72 + HA CYS 69 OK 55 63 90 97 4.3-5.5 3.9/2638=59, 3.9/2553=58, 5.1/123=56, 5.0/2538=40 Violated in 2 structures by 0.02 A. Peak 2538 from c13no.peaks (7.36, 3.12, 63.60 ppm; 4.87 A increased from 4.33 A): 2 out of 4 assignments used, quality = 0.87: HZ2 TRP 72 + HA CYS 69 OK 82 99 83 100 3.1-5.1 188/3.0=82, 5.0/123=49, ~200=47, 186/3.0=46...(10) QE PHE 47 + HA CYS 69 OK 29 97 30 100 4.4-5.4 311/3.0=72, 91/2.9=66, 312/3.0=60, ~96=51...(11) H TRP 72 - HA CYS 69 far 2 95 3 - 4.9-5.5 H GLU 67 - HA CYS 69 far 0 60 0 - 6.3-7.2 Violated in 0 structures by 0.00 A. Peak 2539 from c13no.peaks (7.98, 3.12, 63.60 ppm; 4.40 A): 1 out of 4 assignments used, quality = 0.78: H ARG 70 + HA CYS 69 OK 78 78 100 100 3.5-3.6 3.5=100 H LEU 73 - HA CYS 69 far 0 99 0 - 5.6-6.7 H GLU 41 - HA CYS 69 far 0 81 0 - 8.4-9.4 H ARG 70 - HA CYS 369 far 0 78 0 - 10.0-12.4 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 2.9-2.9 2.9=100 H LEU 65 - HA CYS 69 far 0 57 0 - 7.7-8.8 Violated in 0 structures by 0.00 A. Peak 2541 from c13no.peaks (3.81, 2.51, 26.90 ppm; 4.92 A increased from 4.63 A): 1 out of 8 assignments used, quality = 0.87: HA ARG 66 + HB3 CYS 69 OK 87 99 90 97 3.0-5.0 2546/1.8=81, 8158/986=45, 2429/2557=43, 2446/6.6=21...(7) HA ARG 48 - HB3 CYS 69 far 0 63 0 - 6.8-9.1 HA ARG 66 - HB3 CYS 369 far 0 99 0 - 7.0-9.5 HA LEU 62 - HB3 CYS 69 far 0 71 0 - 7.3-10.1 HD3 PRO 112 - HB3 CYS 69 far 0 100 0 - 9.4-11.1 HA GLU 81 - HB3 CYS 69 far 0 65 0 - 9.7-13.4 HA GLU 81 - HB3 CYS 369 far 0 65 0 - 9.9-11.9 HA LYS 80 - HB3 CYS 369 far 0 90 0 - 10.0-11.2 Violated in 5 structures by 0.05 A. Peak 2542 from c13no.peaks (7.23, 2.51, 26.90 ppm; 5.07 A): 1 out of 1 assignment used, quality = 0.92: QD PHE 47 + HB3 CYS 69 OK 92 92 100 100 2.3-4.8 2.2/311=82, 2547/1.8=81, 96/986=67, ~312=55...(13) 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 3 assignments used, quality = 1.00: H ARG 70 + HB3 CYS 69 OK 100 100 100 100 1.9-3.2 4.7=94, 2551/1.8=80, 194/986=68, 991/8275=36...(14) H ARG 70 - HB3 CYS 369 far 0 100 0 - 7.4-10.4 H GLU 41 - HB3 CYS 69 far 0 99 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 2545 from c13no.peaks (8.59, 2.51, 26.90 ppm; 3.94 A): 1 out of 2 assignments used, quality = 1.00: H CYS 69 + HB3 CYS 69 OK 100 100 100 100 2.1-3.5 986=99, 984/1.8=85, 194/2544=41, 91/311=31...(8) H CYS 69 - HB3 CYS 369 far 0 100 0 - 9.5-12.1 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 7 assignments used, quality = 0.92: HA ARG 66 + HB2 CYS 69 OK 92 99 95 98 2.2-5.0 2541/1.8=79, 2429/2561=57, 8158/4.0=45, 2446/6.6=21...(8) HA ARG 66 - HB2 CYS 369 far 0 99 0 - 6.5-9.5 HA ARG 48 - HB2 CYS 69 far 0 63 0 - 6.6-9.2 HA LEU 62 - HB2 CYS 69 far 0 71 0 - 7.0-9.8 HA LYS 80 - HB2 CYS 369 far 0 90 0 - 9.3-11.6 HD3 PRO 112 - HB2 CYS 69 far 0 100 0 - 9.3-11.2 HA GLU 81 - HB2 CYS 369 far 0 65 0 - 9.8-11.7 Violated in 1 structures by 0.04 A. Peak 2547 from c13no.peaks (7.24, 2.60, 26.90 ppm; 4.95 A): 1 out of 1 assignment used, quality = 0.99: QD PHE 47 + HB2 CYS 69 OK 99 99 100 100 2.0-4.8 2542/1.8=76, 2.2/312=70, 96/984=67, ~311=64...(14) Violated in 0 structures by 0.00 A. Peak 2549 from c13no.peaks (7.38, 2.51, 26.90 ppm; 4.65 A): 3 out of 6 assignments used, quality = 1.00: HH2 TRP 72 + HB3 CYS 69 OK 95 96 100 99 2.0-3.6 200/1.8=84, 2.5/188=58, 195/2544=52, ~213=37...(9) QE PHE 47 + HB3 CYS 69 OK 88 89 100 100 2.3-4.4 311=83, 2.2/2542=65, 312/1.8=62, ~2547=50...(11) HZ2 TRP 72 + HB3 CYS 69 OK 76 81 100 94 2.3-4.1 ~200=56, 188=55, 186/1.8=42, ~2550=19...(6) H GLU 67 - HB3 CYS 69 far 0 100 0 - 5.4-7.2 H GLU 67 - HB3 CYS 369 far 0 100 0 - 8.8-10.7 HH2 TRP 72 - HB3 CYS 369 far 0 96 0 - 9.3-11.2 Violated in 0 structures by 0.00 A. Peak 2550 from c13no.peaks (7.38, 2.60, 26.90 ppm; 4.69 A): 3 out of 7 assignments used, quality = 1.00: HH2 TRP 72 + HB2 CYS 69 OK 96 96 100 100 2.1-3.9 200=94, ~188=61, 195/2551=55, 2.5/186=47...(9) QE PHE 47 + HB2 CYS 69 OK 89 89 100 100 2.3-4.7 311/1.8=75, 2.2/2547=69, 312=68, ~2542=50...(12) HZ2 TRP 72 + HB2 CYS 69 OK 71 81 90 99 2.9-5.1 2.5/200=79, 188/1.8=76, 186=51, ~2549=19...(6) H GLU 67 - HB2 CYS 69 far 5 100 5 - 4.6-6.5 HH2 TRP 72 - HB2 CYS 369 far 0 96 0 - 8.1-11.2 H GLU 67 - HB2 CYS 369 far 0 100 0 - 8.3-10.9 QE PHE 47 - HB2 CYS 369 far 0 89 0 - 9.7-11.8 Violated in 0 structures by 0.00 A. Peak 2551 from c13no.peaks (7.96, 2.60, 26.90 ppm; 4.38 A): 1 out of 3 assignments used, quality = 1.00: H ARG 70 + HB2 CYS 69 OK 100 100 100 100 1.6-2.8 4.7=84, 2544/1.8=72, 194/984=62, 195/200=44...(13) H LEU 73 - HB2 CYS 69 far 0 63 0 - 5.3-7.9 H ARG 70 - HB2 CYS 369 far 0 100 0 - 7.1-10.7 Violated in 0 structures by 0.00 A. Peak 2552 from c13no.peaks (8.59, 2.60, 26.90 ppm; 3.93 A): 1 out of 2 assignments used, quality = 1.00: H CYS 69 + HB2 CYS 69 OK 100 100 100 100 2.1-3.3 984=96, 986/1.8=85, 194/2551=43, 96/2547=33...(8) H CYS 69 - HB2 CYS 369 far 0 100 0 - 9.2-12.3 Violated in 0 structures by 0.00 A. Peak 2553 from c13no.peaks (2.77, 3.12, 63.60 ppm; 5.50 A increased from 4.70 A): 1 out of 1 assignment used, quality = 0.68: HB3 TRP 72 + HA CYS 69 OK 68 97 70 100 4.9-6.0 2637=94, 1.8/2638=83, 4.2/123=71, 3.9/2537=64...(6) Violated in 8 structures by 0.07 A. Peak 2554 from c13no.peaks (1.11, 3.12, 63.60 ppm; 5.50 A increased from 5.30 A): 0 out of 3 assignments used, quality = 0.00: ?HB3 LEU 73 + HA CYS 69 far 10 99 10 - 5.0-6.1 QG2 VAL 88 + HA CYS 69 far 0 100 0 - 6.1-7.7 QG2 VAL 88 + HA CYS 369 far 0 100 0 - 8.0-9.1 Violated in 14 structures by 0.07 A. Peak 2555 from c13no.peaks (0.93, 3.12, 63.60 ppm; 4.04 A): 0 out of 3 assignments used, quality = 0.00: QG1 VAL 88 + HA CYS 69 far 0 68 0 - 7.8-9.4 QG1 VAL 88 + HA CYS 369 far 0 68 0 - 9.2-11.3 Violated in 20 structures by 1.74 A. Peak 2556 from c13no.peaks (0.76, 3.12, 63.60 ppm; 5.50 A increased from 4.89 A): 1 out of 7 assignments used, quality = 0.49: QD1 LEU 87 + HA CYS 69 OK 49 81 65 94 3.7-6.4 2560/3.0=59, 2563/3.0=36, 990/3.5=35, 3094/123=30...(12) QD1 LEU 84 - HA CYS 369 poor 17 81 25 86 4.9-7.5 8322/6.9=35, 2573/5.3=24, 3006/8.1=24, 990/3.6=23...(8) ?HB3 LEU 73 - HA CYS 69 far 10 96 10 - 5.0-6.1 QD1 LEU 65 - HA CYS 69 far 0 99 0 - 6.2-7.8 QD1 LEU 87 - HA CYS 369 far 0 81 0 - 6.4-8.8 QD1 LEU 84 - HA CYS 69 far 0 81 0 - 7.5-10.9 QD1 LEU 65 - HA CYS 369 far 0 99 0 - 9.5-11.6 Violated in 8 structures by 0.26 A. Peak 2557 from c13no.peaks (1.11, 2.51, 26.90 ppm; 5.03 A increased from 4.23 A): 1 out of 4 assignments used, quality = 0.47: QG2 VAL 88 + HB3 CYS 69 OK 47 100 48 98 4.7-5.7 2561/1.8=76, 2429/2541=64, 3164/311=59, 992/2544=34 ?HB3 LEU 73 - HB3 CYS 69 poor 18 99 90 20 4.1-6.2 992/2544=19 QG2 VAL 88 - HB3 CYS 369 far 0 100 0 - 6.3-7.6 Violated in 14 structures by 0.17 A. Peak 2559 from c13no.peaks (0.94, 2.51, 26.90 ppm; 4.87 A increased from 4.33 A): 1 out of 2 assignments used, quality = 0.75: ?HB3 LEU 73 + HB3 CYS 69 OK 75 100 88 85 4.1-6.2 991/2544=69, 1933/2560=37, 1904/6.0=24, 193/188=2 Violated in 3 structures by 0.14 A. Peak 2560 from c13no.peaks (0.74, 2.51, 26.90 ppm; 4.57 A): 1 out of 11 assignments used, quality = 0.84: QD1 LEU 87 + HB3 CYS 69 OK 84 100 95 89 1.4-5.0 2563/1.8=40, 2556/3.0=28, 990/2544=26, 1933/8275=20...(13) ?HB3 LEU 73 - HB3 CYS 69 lone 9 95 78 12 4.1-6.2 205/2549=11 QD1 LEU 65 - HB3 CYS 69 far 2 97 3 - 4.0-6.8 QD1 LEU 84 - HB3 CYS 369 far 0 100 0 - 5.4-7.6 QD1 LEU 87 - HB3 CYS 369 far 0 100 0 - 5.6-7.5 QD1 LEU 84 - HB3 CYS 69 far 0 100 0 - 5.8-9.5 QD1 LEU 65 - HB3 CYS 369 far 0 97 0 - 8.0-10.1 QD2 LEU 89 - HB3 CYS 69 far 0 99 0 - 8.9-10.3 QD2 LEU 45 - HB3 CYS 69 far 0 93 0 - 8.9-11.4 QD2 LEU 89 - HB3 CYS 369 far 0 99 0 - 9.6-13.7 Violated in 1 structures by 0.04 A. Peak 2561 from c13no.peaks (1.11, 2.60, 26.90 ppm; 5.21 A increased from 4.17 A): 1 out of 4 assignments used, quality = 0.90: QG2 VAL 88 + HB2 CYS 69 OK 90 100 93 97 3.7-5.4 2429/2546=69, 2557/1.8=61, 3164/312=56, 992/2551=37 ?HB3 LEU 73 - HB2 CYS 69 far 15 99 15 - 4.1-6.3 QG2 VAL 88 - HB2 CYS 369 far 0 100 0 - 5.5-7.4 Violated in 3 structures by 0.02 A. Peak 2562 from c13no.peaks (0.93, 2.51, 26.90 ppm; 4.87 A increased from 4.33 A): 1 out of 4 assignments used, quality = 0.71: ?HB3 LEU 73 + HB3 CYS 69 OK 71 100 88 81 4.1-6.2 991/2544=67, 1933/2560=29, 1904/6.0=18, 193/188=2 QG1 VAL 88 - HB3 CYS 69 far 0 68 0 - 6.0-7.4 QG1 VAL 88 - HB3 CYS 369 far 0 68 0 - 7.6-9.9 Violated in 3 structures by 0.14 A. Peak 2563 from c13no.peaks (0.74, 2.60, 26.90 ppm; 5.15 A increased from 4.57 A): 2 out of 11 assignments used, quality = 0.97: QD1 LEU 87 + HB2 CYS 69 OK 93 100 95 99 1.5-5.3 2560/1.8=83, 205/200=42, 2556/3.0=35, 6.6/2561=34...(12) QD1 LEU 65 + HB2 CYS 69 OK 56 97 68 85 4.0-5.9 304/2547=52, 318/312=49, 2431/2546=40 ?HB3 LEU 73 - HB2 CYS 69 far 14 95 15 - 4.1-6.3 QD1 LEU 87 - HB2 CYS 369 far 5 100 5 - 4.6-7.5 QD1 LEU 84 - HB2 CYS 369 far 0 100 0 - 5.4-7.7 QD1 LEU 84 - HB2 CYS 69 far 0 100 0 - 7.2-9.7 QD1 LEU 65 - HB2 CYS 369 far 0 97 0 - 7.4-9.7 QD2 LEU 89 - HB2 CYS 69 far 0 99 0 - 8.7-10.3 QD2 LEU 45 - HB2 CYS 69 far 0 93 0 - 8.8-11.2 QD2 LEU 89 - HB2 CYS 369 far 0 99 0 - 8.9-12.8 Violated in 0 structures by 0.00 A. Peak 2564 from c13no.peaks (0.93, 2.60, 26.90 ppm; 4.36 A): 0 out of 4 assignments used, quality = 0.00: ?HB3 LEU 73 + HB2 CYS 69 far 7 100 8 - 4.1-6.3 QG1 VAL 88 + HB2 CYS 69 far 0 68 0 - 5.8-7.0 QG1 VAL 88 + HB2 CYS 369 far 0 68 0 - 6.9-9.3 Violated in 19 structures by 1.00 A. Peak 2565 from c13no.peaks (3.62, 3.16, 43.16 ppm; 5.48 A): 2 out of 2 assignments used, quality = 1.00: HA ARG 70 + HD3 ARG 70 OK 99 99 100 100 2.0-4.9 5.2=100 HA ARG 70 + HD3 ARG 370 OK 42 99 73 58 3.8-5.9 2610/2605=29, 2578/1.8=25, 1188=12, 2589/2.9=6 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 8 assignments used, quality = 1.00: HG3 ARG 70 + HD3 ARG 70 OK 100 100 100 100 2.2-3.0 3.0=100 ?HB3 LEU 73 - HD3 ARG 370 far 4 59 8 - 2.7-6.1 HG3 ARG 70 - HD3 ARG 370 far 0 100 0 - 3.6-7.8 HB3 ARG 78 - HD3 ARG 370 far 0 100 0 - 6.6-10.3 QB ALA 63 - HD3 ARG 70 far 0 81 0 - 8.8-12.7 HB3 LEU 68 - HD3 ARG 70 far 0 95 0 - 9.0-10.9 HB3 ARG 78 - HD3 ARG 70 far 0 100 0 - 9.6-12.6 Violated in 0 structures by 0.00 A. Peak 2567 from c13no.peaks (0.74, 3.16, 43.16 ppm; 4.58 A): 3 out of 9 assignments used, quality = 1.00: QD1 LEU 84 + HD3 ARG 370 OK 99 100 100 99 1.4-3.7 8315=73, 2572/2.9=45, 2574/2.9=43, 2570/1.8=37...(13) QD1 LEU 87 + HD3 ARG 370 OK 57 100 75 77 1.4-5.2 3117/2.9=32, 2570/1.8=28, 2572/2.9=21, 2573/3.2=20...(7) QD1 LEU 87 + HD3 ARG 70 OK 21 100 38 57 2.3-5.9 990/6.1=18, 2573/3.2=16, 3117/3.0=14, 2572/3.0=11...(7) ?HB3 LEU 73 - HD3 ARG 370 poor 12 95 40 32 2.7-6.1 2570/1.8=20, 1003/2605=15 ?HB3 LEU 73 - HD3 ARG 70 far 2 95 3 - 4.5-8.0 QD1 LEU 84 - HD3 ARG 70 far 0 100 0 - 4.8-7.7 QD1 LEU 65 - HD3 ARG 370 far 0 97 0 - 6.9-10.9 QD1 LEU 65 - HD3 ARG 70 far 0 97 0 - 7.4-10.8 QD2 LEU 89 - HD3 ARG 370 far 0 99 0 - 7.9-12.4 Violated in 0 structures by 0.00 A. Peak 2568 from c13no.peaks (1.75, 3.16, 43.16 ppm; 3.44 A): 2 out of 12 assignments used, quality = 1.00: HG2 ARG 70 + HD3 ARG 70 OK 100 100 100 100 2.2-3.0 3.0=100 QB LEU 84 + HD3 ARG 370 OK 26 97 30 88 1.4-5.1 2.3/8315=42, 2581/3.2=23, 2577/1.8=23, 8249/6.0=16...(13) QE MET 83 - HD3 ARG 370 poor 13 63 20 - 1.9-6.1 ?HB3 LEU 73 - HD3 ARG 370 far 3 29 10 - 2.7-6.1 HG2 ARG 70 - HD3 ARG 370 far 0 100 0 - 3.8-9.1 QE MET 83 - HD3 ARG 70 far 0 63 0 - 5.6-9.0 QD LYS 80 - HD3 ARG 370 far 0 100 0 - 6.1-9.1 QB LEU 84 - HD3 ARG 70 far 0 97 0 - 6.1-9.2 HB2 LEU 86 - HD3 ARG 370 far 0 85 0 - 7.0-10.7 HG LEU 89 - HD3 ARG 370 far 0 93 0 - 9.1-14.4 HG2 ARG 78 - HD3 ARG 370 far 0 76 0 - 9.1-12.8 Violated in 0 structures by 0.00 A. Peak 2569 from c13no.peaks (1.98, 3.16, 43.16 ppm; 3.52 A): 2 out of 7 assignments used, quality = 1.00: QB ARG 70 + HD3 ARG 70 OK 100 100 100 100 1.9-3.2 3.2=100 QG PRO 75 + HD3 ARG 370 OK 36 100 48 76 2.4-5.1 ~2678=24, 2580/2.9=15, 2.2/2590=12, 2702=12...(12) QG PRO 75 - HD3 ARG 70 far 0 100 0 - 4.6-7.3 QB ARG 70 - HD3 ARG 370 far 0 100 0 - 4.6-7.0 QB GLN 82 - HD3 ARG 370 far 0 90 0 - 6.4-9.8 QB GLU 76 - HD3 ARG 370 far 0 99 0 - 6.7-9.5 QB GLU 76 - HD3 ARG 70 far 0 99 0 - 8.4-10.5 Violated in 0 structures by 0.00 A. Peak 2570 from c13no.peaks (0.74, 3.23, 43.16 ppm; 4.45 A): 3 out of 9 assignments used, quality = 1.00: QD1 LEU 84 + HD2 ARG 370 OK 97 100 98 100 1.3-3.9 8315/1.8=73, 3067/1783=64, 2572/2.9=43, 2574/2.9=41...(14) QD1 LEU 87 + HD2 ARG 370 OK 72 100 78 93 1.7-5.2 3133/1783=39, 3117/2.9=31, 205/2601=23, 2567/1.8=23...(13) ?HB3 LEU 73 + HD2 ARG 370 OK 43 95 65 69 3.0-5.9 1932/1783=31, 205/2601=24, 1918/1922=20, 1003/2606=17...(6) QD1 LEU 87 - HD2 ARG 70 poor 20 100 20 - 2.7-6.5 QD1 LEU 65 - HD2 ARG 370 far 0 97 0 - 5.8-10.5 QD1 LEU 84 - HD2 ARG 70 far 0 100 0 - 6.0-9.0 QD1 LEU 65 - HD2 ARG 70 far 0 97 0 - 6.0-10.4 QD2 LEU 89 - HD2 ARG 370 far 0 99 0 - 7.2-11.3 Violated in 0 structures by 0.00 A. Peak 2571 from c13no.peaks (1.53, 3.23, 43.16 ppm; 3.37 A): 1 out of 8 assignments used, quality = 1.00: HG3 ARG 70 + HD2 ARG 70 OK 100 100 100 100 2.2-3.0 3.0=100 ?HB3 LEU 73 - HD2 ARG 370 far 7 58 13 - 3.0-5.9 HG3 ARG 70 - HD2 ARG 370 far 0 100 0 - 3.6-8.7 HB3 ARG 78 - HD2 ARG 370 far 0 100 0 - 6.6-9.9 QB ALA 63 - HD2 ARG 70 far 0 90 0 - 7.5-12.4 HB3 LEU 68 - HD2 ARG 70 far 0 87 0 - 8.1-11.0 HB3 ARG 78 - HD2 ARG 70 far 0 100 0 - 9.9-13.6 Violated in 0 structures by 0.00 A. Peak 2572 from c13no.peaks (0.74, 1.53, 28.98 ppm; 3.90 A): 3 out of 9 assignments used, quality = 0.94: QD1 LEU 84 + HG3 ARG 370 OK 87 89 100 97 1.2-3.7 8315/2.9=49, 2574/1.8=42, 2680/2678=37, 2573/2.5=32...(12) QD1 LEU 87 + HG3 ARG 370 OK 41 89 68 68 1.6-6.2 3117/1.8=32, 2573/2.5=18, 2570/2.9=17, ~3114=16...(6) QD1 LEU 87 + HG3 ARG 70 OK 20 89 38 61 2.1-6.7 990/2603=18, 3117/1.8=14, 2573/2.5=14, 2560/8.1=10...(9) ?HB3 LEU 73 - HG3 ARG 70 far 2 82 3 - 3.9-6.8 ?HB3 LEU 73 - HG3 ARG 370 far 2 82 3 - 3.9-7.3 QD1 LEU 84 - HG3 ARG 70 far 0 89 0 - 5.2-9.1 QD1 LEU 65 - HG3 ARG 70 far 0 85 0 - 6.9-10.0 QD1 LEU 65 - HG3 ARG 370 far 0 85 0 - 7.1-11.8 QD2 LEU 89 - HG3 ARG 370 far 0 88 0 - 8.9-13.0 Violated in 0 structures by 0.00 A. Peak 2573 from c13no.peaks (0.74, 1.98, 30.39 ppm; 3.94 A): 3 out of 9 assignments used, quality = 0.99: QD1 LEU 84 + QB ARG 370 OK 98 100 100 98 1.3-3.2 8315/3.2=47, 8322/4.0=46, 2572/2.5=38, 2574/2.5=37...(12) QD1 LEU 87 + QB ARG 370 OK 55 100 80 68 1.6-4.3 3117/2.5=28, 2572/2.5=18, 2570/3.2=16, 2567/3.2=14...(7) QD1 LEU 87 + QB ARG 70 OK 42 100 60 70 1.8-5.1 990/3.3=25, 2560/6.3=20, 2556/4.6=15, 3117/2.5=13...(9) QD1 LEU 65 - QB ARG 70 far 0 97 0 - 5.2-7.3 QD1 LEU 84 - QB ARG 70 far 0 100 0 - 6.1-7.9 QD1 LEU 65 - QB ARG 370 far 0 97 0 - 6.5-8.6 QD2 LEU 89 - QB ARG 370 far 0 99 0 - 7.3-10.0 Violated in 0 structures by 0.00 A. Peak 2574 from c13no.peaks (0.74, 1.75, 28.60 ppm; 3.81 A increased from 3.58 A): 2 out of 9 assignments used, quality = 0.83: QD1 LEU 84 + HG2 ARG 370 OK 71 77 95 97 1.4-3.9 8315/2.9=47, 2572/1.8=42, 2573/2.5=31, 8322/5.5=28...(15) QD1 LEU 87 + HG2 ARG 370 OK 40 77 63 84 1.4-5.8 3117=39, 2.1/3114=22, 2572/1.8=20, 2573/2.5=17...(12) QD1 LEU 87 - HG2 ARG 70 poor 18 77 33 72 2.7-7.1 3117=17, 990/2607=16, 8271/1782=15, 2573/2.5=13...(12) ?HB3 LEU 73 - HG2 ARG 370 far 2 70 3 - 3.9-7.2 QD1 LEU 65 - HG2 ARG 70 far 0 73 0 - 5.4-9.9 QD1 LEU 84 - HG2 ARG 70 far 0 77 0 - 5.9-9.3 QD1 LEU 65 - HG2 ARG 370 far 0 73 0 - 6.5-11.2 QD2 LEU 89 - HG2 ARG 370 far 0 76 0 - 8.1-11.7 Violated in 0 structures by 0.00 A. Peak 2575 from c13no.peaks (1.52, 1.75, 28.60 ppm; 3.01 A): 1 out of 9 assignments used, quality = 0.77: HG3 ARG 70 + HG2 ARG 70 OK 77 77 100 100 1.8-1.8 1.8=100 HG3 ARG 70 - HG2 ARG 370 far 0 77 0 - 3.3-9.2 HB3 LYS 80 - HG2 ARG 370 far 0 46 0 - 3.6-8.8 HB3 LEU 68 - HG2 ARG 70 far 0 74 0 - 6.6-10.0 HB3 ARG 78 - HG2 ARG 370 far 0 77 0 - 8.0-10.0 QB ALA 63 - HG2 ARG 70 far 0 48 0 - 8.4-11.8 HB3 ARG 78 - HG2 ARG 70 far 0 77 0 - 9.8-13.4 Violated in 0 structures by 0.00 A. Peak 2576 from c13no.peaks (1.98, 3.23, 43.16 ppm; 3.39 A): 1 out of 7 assignments used, quality = 0.97: QB ARG 70 + HD2 ARG 70 OK 97 100 98 100 1.9-3.3 3.2=100 QG PRO 75 - HD2 ARG 370 far 0 100 0 - 3.6-5.7 QB ARG 70 - HD2 ARG 370 far 0 100 0 - 4.1-7.8 QG PRO 75 - HD2 ARG 70 far 0 100 0 - 5.1-8.2 QB GLN 82 - HD2 ARG 370 far 0 90 0 - 6.4-9.4 QB GLU 76 - HD2 ARG 370 far 0 99 0 - 7.3-9.6 QB GLU 76 - HD2 ARG 70 far 0 99 0 - 8.3-11.2 Violated in 0 structures by 0.00 A. Peak 2577 from c13no.peaks (1.75, 3.23, 43.16 ppm; 3.31 A): 2 out of 12 assignments used, quality = 1.00: HG2 ARG 70 + HD2 ARG 70 OK 100 100 100 100 2.2-3.0 3.0=100 QB LEU 84 + HD2 ARG 370 OK 43 97 50 89 1.3-4.6 ~8315=26, 2581/3.2=22, 2938/1783=19, 2.3/2570=17...(16) QE MET 83 - HD2 ARG 370 far 8 63 13 - 2.5-5.9 ?HB3 LEU 73 - HD2 ARG 370 far 4 29 13 - 3.0-5.9 HG2 ARG 70 - HD2 ARG 370 far 0 100 0 - 4.1-9.5 QE MET 83 - HD2 ARG 70 far 0 63 0 - 6.2-9.5 QD LYS 80 - HD2 ARG 370 far 0 100 0 - 6.4-8.6 QB LEU 84 - HD2 ARG 70 far 0 97 0 - 6.8-9.6 HB2 LEU 86 - HD2 ARG 370 far 0 85 0 - 6.9-9.2 HG2 ARG 78 - HD2 ARG 370 far 0 76 0 - 8.4-12.4 HG LEU 89 - HD2 ARG 370 far 0 93 0 - 9.1-13.5 Violated in 0 structures by 0.00 A. Peak 2578 from c13no.peaks (3.62, 3.23, 43.16 ppm; 5.07 A): 2 out of 2 assignments used, quality = 1.00: HA ARG 70 + HD2 ARG 70 OK 99 99 100 100 2.7-4.7 5.2=96, 213/3.0=73, ~989=48, 3.6/274=47...(12) HA ARG 70 + HD2 ARG 370 OK 38 99 55 70 3.5-6.6 314/2606=30, 2565/1.8=21, 1904/1899=17, 214=17...(7) 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 12 assignments used, quality = 0.90: HG2 ARG 70 + HG3 ARG 70 OK 90 90 100 100 1.8-1.8 1.8=100 QB LEU 84 - HG3 ARG 370 poor 17 85 20 - 2.3-4.4 HG2 ARG 70 - HG3 ARG 370 far 0 90 0 - 3.3-9.2 QE MET 83 - HG3 ARG 370 far 0 51 0 - 3.9-6.4 QD LYS 80 - HG3 ARG 370 far 0 89 0 - 5.3-9.8 QB LEU 84 - HG3 ARG 70 far 0 85 0 - 5.5-10.3 QE MET 83 - HG3 ARG 70 far 0 51 0 - 6.4-8.4 HB2 LEU 86 - HG3 ARG 370 far 0 71 0 - 8.2-11.5 HG2 ARG 78 - HG3 ARG 370 far 0 63 0 - 9.3-12.4 HG LEU 89 - HG3 ARG 370 far 0 80 0 - 9.8-14.0 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 8 assignments used, quality = 0.91: QB ARG 70 + HG3 ARG 70 OK 87 87 100 100 2.2-2.5 2.5=100 QG PRO 75 + HG3 ARG 370 OK 32 90 48 76 1.9-5.2 2.2/2678=46, 2.2/2594=15, 2569/2.9=14, 3.5/2676=9...(10) QB ARG 70 - HG3 ARG 370 far 0 87 0 - 4.2-7.5 QG PRO 75 - HG3 ARG 70 far 0 90 0 - 5.1-8.4 QB GLU 76 - HG3 ARG 370 far 0 89 0 - 6.2-9.6 HB2 GLU 81 - HG3 ARG 370 far 0 53 0 - 6.5-11.4 QB GLN 82 - HG3 ARG 370 far 0 83 0 - 7.8-9.6 QB GLU 76 - HG3 ARG 70 far 0 89 0 - 8.7-11.4 Violated in 0 structures by 0.00 A. Peak 2581 from c13no.peaks (1.75, 1.98, 30.39 ppm; 2.46 A): 2 out of 15 assignments used, quality = 0.98: HG2 ARG 70 + QB ARG 70 OK 96 100 100 96 2.1-2.5 2.5=93, 2607/3.3=13, ~213=12, ~2603=9...(9) QB LEU 84 + QB ARG 370 OK 54 97 95 58 1.3-2.8 8249/3.3=15, 2.3/2573=12, 285/4.0=8, 2577/3.2=8...(13) HG2 ARG 70 - QB ARG 370 far 0 100 0 - 3.6-7.7 QE MET 83 - QB ARG 370 far 0 63 0 - 4.3-6.7 QB LEU 84 - QB ARG 70 far 0 97 0 - 6.1-8.3 QD LYS 80 - QB ARG 370 far 0 100 0 - 6.2-8.0 QE MET 83 - QB ARG 70 far 0 63 0 - 6.5-8.1 HB2 LEU 86 - QB ARG 370 far 0 85 0 - 7.7-9.2 HG LEU 89 - QB ARG 370 far 0 93 0 - 8.0-10.8 HG3 ARG 123 - HB2 GLU 353 far 0 85 0 - 8.8-14.0 HB2 LEU 86 - QB ARG 70 far 0 85 0 - 9.2-10.5 HB2 LEU 62 - QB ARG 370 far 0 99 0 - 9.6-13.0 HB2 LEU 62 - QB ARG 70 far 0 99 0 - 9.9-12.7 Violated in 0 structures by 0.00 A. Peak 2582 from c13no.peaks (1.30, 1.98, 30.39 ppm; 5.21 A increased from 4.17 A): 1 out of 7 assignments used, quality = 0.67: QG2 THR 56 + HB2 GLU 53 OK 67 77 88 100 2.9-5.5 2078/2.5=92, 2081/1.8=81, 4.0/815=69, ~2101=68...(14) ?HB3 LEU 73 - QB ARG 370 poor 20 88 23 - 4.5-6.4 ?HB3 LEU 73 - QB ARG 70 poor 6 88 25 28 4.5-6.1 1905/2.5=18, 752/8.9=11, 3169/2573=2 HG3 GLN 91 - QB ARG 70 far 0 87 0 - 8.1-10.5 HB3 LEU 62 - QB ARG 70 far 0 89 0 - 8.5-12.0 HB3 LEU 62 - QB ARG 370 far 0 89 0 - 8.6-12.3 HG3 GLN 91 - QB ARG 370 far 0 87 0 - 9.4-11.6 Violated in 5 structures by 0.05 A. Peak 2583 from c13no.peaks (3.17, 1.98, 30.39 ppm; 3.77 A): 1 out of 7 assignments used, quality = 1.00: HD3 ARG 70 + QB ARG 70 OK 100 100 100 100 1.9-3.2 3.2=100 HD3 PRO 75 - QB ARG 370 far 2 97 3 - 3.8-5.2 HD3 ARG 70 - QB ARG 370 far 0 100 0 - 4.6-7.0 HD3 PRO 75 - QB ARG 70 far 0 97 0 - 5.4-7.3 QD ARG 74 - QB ARG 70 far 0 65 0 - 6.4-8.4 QD ARG 74 - QB ARG 370 far 0 65 0 - 7.5-9.6 HD2 ARG 44 - QB ARG 70 far 0 92 0 - 8.8-10.2 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 9 assignments used, quality = 1.00: HD2 ARG 70 + QB ARG 70 OK 100 100 100 100 1.9-3.3 3.2=100 HD2 ARG 70 - QB ARG 370 far 0 100 0 - 4.1-7.8 HA LEU 73 - QB ARG 370 far 0 100 0 - 6.2-7.7 HA LEU 73 - QB ARG 70 far 0 100 0 - 6.7-7.4 QD ARG 124 - HB2 GLU 353 far 0 83 0 - 6.9-16.1 HD3 PRO 97 - HB2 GLU 53 far 0 85 0 - 7.0-9.1 HB2 PHE 50 - QB ARG 70 far 0 60 0 - 9.6-11.8 QD ARG 46 - QB ARG 70 far 0 73 0 - 9.7-11.7 HB2 PHE 50 - HB2 GLU 53 far 0 46 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 2585 from c13no.peaks (3.17, 1.75, 28.60 ppm; 3.67 A): 1 out of 7 assignments used, quality = 0.74: HD3 ARG 70 + HG2 ARG 70 OK 74 74 100 100 2.2-3.0 3.0=100 HD3 PRO 75 - HG2 ARG 370 far 11 76 15 - 1.8-5.2 HD3 ARG 70 - HG2 ARG 370 far 0 74 0 - 3.8-9.1 HD3 PRO 75 - HG2 ARG 70 far 0 76 0 - 3.9-8.0 QD ARG 74 - HG2 ARG 70 far 0 54 0 - 5.9-9.6 QD ARG 74 - HG2 ARG 370 far 0 54 0 - 6.5-9.5 HD2 ARG 44 - HG2 ARG 370 far 0 73 0 - 9.9-13.1 Violated in 0 structures by 0.00 A. Peak 2586 from c13no.peaks (3.23, 1.75, 28.60 ppm; 3.81 A): 1 out of 4 assignments used, quality = 0.75: HD2 ARG 70 + HG2 ARG 70 OK 75 75 100 100 2.2-3.0 3.0=100 HD2 ARG 70 - HG2 ARG 370 far 0 75 0 - 4.1-9.5 HA LEU 73 - HG2 ARG 370 far 0 78 0 - 5.3-8.1 HA LEU 73 - HG2 ARG 70 far 0 78 0 - 6.5-9.0 Violated in 0 structures by 0.00 A. Peak 2587 from c13no.peaks (3.17, 1.53, 28.98 ppm; 3.57 A): 2 out of 6 assignments used, quality = 0.92: HD3 ARG 70 + HG3 ARG 70 OK 86 86 100 100 2.2-3.0 3.0=100 HD3 PRO 75 + HG3 ARG 370 OK 46 89 58 91 2.0-4.7 2678=57, 2688/4.0=28, 2680/2572=19, 2.2/2580=19...(12) HD3 ARG 70 - HG3 ARG 370 far 2 86 3 - 3.6-7.8 HD3 PRO 75 - HG3 ARG 70 far 0 89 0 - 3.9-7.3 QD ARG 74 - HG3 ARG 70 far 0 65 0 - 5.8-8.7 QD ARG 74 - HG3 ARG 370 far 0 65 0 - 6.9-9.5 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 4 assignments used, quality = 0.90: HD2 ARG 70 + HG3 ARG 70 OK 90 90 100 100 2.2-3.0 3.0=100 HD2 ARG 70 - HG3 ARG 370 far 0 90 0 - 3.6-8.7 HA LEU 73 - HG3 ARG 370 far 0 89 0 - 5.4-8.0 HA LEU 73 - HG3 ARG 70 far 0 89 0 - 6.2-7.8 Violated in 0 structures by 0.00 A. Peak 2589 from c13no.peaks (3.62, 1.53, 28.98 ppm; 4.15 A): 1 out of 2 assignments used, quality = 0.90: HA ARG 70 + HG3 ARG 70 OK 90 90 100 100 2.2-3.5 3.9=100 HA ARG 70 - HG3 ARG 370 poor 7 90 25 31 3.5-7.3 2578/2.9=13, 2565/2.9=12, 2610/2604=10 Violated in 0 structures by 0.00 A. Peak 2590 from c13no.peaks (4.00, 3.16, 43.16 ppm; 5.50 A increased from 4.92 A): 2 out of 5 assignments used, quality = 0.93: HD2 PRO 75 + HD3 ARG 370 OK 76 100 78 98 3.5-5.9 ~2678=68, 2594/2.9=41, 2592/1.8=40, 4.8/2605=30...(11) HA GLN 71 + HD3 ARG 70 OK 71 89 80 100 2.8-6.4 2.9/273=59, ~276=56, 3006/8315=56, ~274=56...(14) HD2 PRO 75 - HD3 ARG 70 poor 13 100 45 29 4.3-7.1 4.8/2605=23, 7.4/2597=7 HB3 SER 79 - HD3 ARG 370 far 0 100 0 - 6.3-10.9 HA GLN 71 - HD3 ARG 370 far 0 89 0 - 7.5-8.8 Violated in 0 structures by 0.00 A. Peak 2591 from c13no.peaks (4.21, 3.16, 43.16 ppm; 4.60 A): 0 out of 4 assignments used, quality = 0.00: HA GLU 67 + HD3 ARG 70 far 15 100 15 - 3.7-6.9 HA LEU 86 + HD3 ARG 370 far 0 76 0 - 6.6-10.7 HA GLU 76 + HD3 ARG 370 far 0 83 0 - 7.4-9.8 HA GLU 67 + HD3 ARG 370 far 0 100 0 - 8.2-11.1 Violated in 15 structures by 0.86 A. Peak 2592 from c13no.peaks (4.00, 3.23, 43.16 ppm; 5.50 A increased from 4.59 A): 2 out of 5 assignments used, quality = 0.81: HA GLN 71 + HD2 ARG 70 OK 58 81 73 100 4.5-5.7 2.9/274=59, ~276=56, ~2098=53, 5.4/214=47...(12) HD2 PRO 75 + HD2 ARG 370 OK 55 100 55 99 3.8-6.8 ~2678=68, 6.9/1783=46, 2594/2.9=43, 2590/1.8=39...(15) HD2 PRO 75 - HD2 ARG 70 far 18 100 18 - 5.1-7.7 HB3 SER 79 - HD2 ARG 370 far 0 100 0 - 7.0-10.7 HA GLN 71 - HD2 ARG 370 far 0 81 0 - 7.4-10.0 Violated in 1 structures by 0.04 A. Peak 2593 from c13no.peaks (4.22, 3.23, 43.16 ppm; 4.31 A): 0 out of 4 assignments used, quality = 0.00: HA GLU 67 + HD2 ARG 70 poor 20 100 20 - 2.0-6.7 HA LEU 86 + HD2 ARG 370 far 0 65 0 - 6.9-9.4 HA GLU 76 + HD2 ARG 370 far 0 73 0 - 7.7-10.3 HA GLU 67 + HD2 ARG 370 far 0 100 0 - 8.0-11.6 Violated in 16 structures by 0.80 A. Peak 2594 from c13no.peaks (4.00, 1.53, 28.98 ppm; 5.50 A increased from 4.55 A): 2 out of 5 assignments used, quality = 0.83: HD2 PRO 75 + HG3 ARG 370 OK 69 89 78 100 3.6-6.2 1.8/2678=99, 2592/2.9=34, 2590/2.9=32, 2.2/2580=27...(9) HA GLN 71 + HG3 ARG 70 OK 44 56 80 100 2.7-5.8 ~276=67, ~2098=63, 5.4/213=53, 6.8=52...(12) HD2 PRO 75 - HG3 ARG 70 far 9 89 10 - 4.1-7.8 HA GLN 71 - HG3 ARG 370 far 0 56 0 - 7.4-10.7 HB3 SER 79 - HG3 ARG 370 far 0 87 0 - 8.0-10.7 Violated in 0 structures by 0.00 A. Peak 2596 from c13no.peaks (4.22, 1.53, 28.98 ppm; 5.50 A increased from 4.93 A): 1 out of 4 assignments used, quality = 0.57: HA GLU 67 + HG3 ARG 70 OK 57 89 73 89 3.7-5.9 196/2603=58, 2481/5.0=57, 1323/2.5=30, 2246/8.1=9 HA GLU 76 - HG3 ARG 370 far 0 60 0 - 7.0-10.8 HA GLU 67 - HG3 ARG 370 far 0 89 0 - 7.5-11.9 HA LEU 86 - HG3 ARG 370 far 0 53 0 - 8.3-11.1 Violated in 7 structures by 0.08 A. Peak 2597 from c13no.peaks (7.96, 3.16, 43.16 ppm; 5.50 A increased from 5.02 A): 2 out of 4 assignments used, quality = 0.89: H ARG 70 + HD3 ARG 70 OK 85 100 85 100 4.3-6.0 989/3.2=98, 2603/3.0=83, 2607/3.0=81, 6.1=74...(15) H LEU 73 + HD3 ARG 70 OK 26 60 58 74 3.4-7.3 319/5.2=36, 4.6/2605=23, 7.9/273=23, 6.4/2590=17...(6) H LEU 73 - HD3 ARG 370 poor 13 60 35 63 4.9-6.9 4.6/2605=31, 2599/1.8=21, 7.4/2590=15, 319/2565=9...(6) H ARG 70 - HD3 ARG 370 far 0 100 0 - 5.7-8.1 Violated in 1 structures by 0.01 A. Peak 2598 from c13no.peaks (8.65, 3.16, 43.16 ppm; 5.41 A): 0 out of 2 assignments used, quality = 0.00: H ARG 66 + HD3 ARG 70 far 0 68 0 - 7.5-10.4 H ARG 66 + HD3 ARG 370 far 0 68 0 - 8.6-11.8 Violated in 20 structures by 3.39 A. Peak 2599 from c13no.peaks (7.97, 3.23, 43.16 ppm; 5.50 A increased from 4.80 A): 2 out of 4 assignments used, quality = 0.79: H ARG 70 + HD2 ARG 70 OK 72 99 73 100 4.6-6.0 989/3.2=97, 2603/3.0=82, 2607/3.0=76, 6.1=74...(12) H LEU 73 + HD2 ARG 370 OK 26 76 35 97 4.8-7.6 4.7/1783=78, 4.6/2606=36, 4.7/1922=29, 4.0/1899=27...(9) H LEU 73 - HD2 ARG 70 far 11 76 15 - 4.5-7.3 H ARG 70 - HD2 ARG 370 far 2 99 3 - 5.3-8.4 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 3 assignments used, quality = 0.00: H ARG 66 + HD2 ARG 70 far 0 68 0 - 5.9-10.2 H ARG 66 + HD2 ARG 370 far 0 68 0 - 7.4-11.6 H LEU 65 + HD2 ARG 70 far 0 81 0 - 8.6-12.7 Violated in 20 structures by 2.73 A. Peak 2601 from c13no.peaks (7.38, 3.23, 43.16 ppm; 5.50 A increased from 4.74 A): 1 out of 8 assignments used, quality = 0.55: HH2 TRP 72 + HD2 ARG 370 OK 55 95 65 89 4.2-6.6 207/1783=82, 204/1899=16, 205/2570=15, 206/1922=14 H GLU 67 - HD2 ARG 70 far 5 100 5 - 4.8-8.7 HH2 TRP 72 - HD2 ARG 70 far 0 95 0 - 5.7-8.6 HZ2 TRP 72 - HD2 ARG 370 far 0 83 0 - 6.1-8.5 QE PHE 47 - HD2 ARG 370 far 0 90 0 - 7.0-10.3 QE PHE 47 - HD2 ARG 70 far 0 90 0 - 7.8-11.0 HZ2 TRP 72 - HD2 ARG 70 far 0 83 0 - 7.9-10.7 H GLU 67 - HD2 ARG 370 far 0 100 0 - 8.6-12.1 Violated in 8 structures by 0.14 A. Peak 2602 from c13no.peaks (7.38, 3.16, 43.16 ppm; 5.08 A): 0 out of 8 assignments used, quality = 0.00: HH2 TRP 72 + HD3 ARG 370 poor 19 95 20 - 4.3-6.9 HH2 TRP 72 + HD3 ARG 70 far 0 95 0 - 5.5-8.7 HZ2 TRP 72 + HD3 ARG 370 far 0 83 0 - 6.1-9.1 H GLU 67 + HD3 ARG 70 far 0 100 0 - 6.2-8.8 QE PHE 47 + HD3 ARG 370 far 0 90 0 - 7.5-11.0 HZ2 TRP 72 + HD3 ARG 70 far 0 83 0 - 7.5-10.5 QE PHE 47 + HD3 ARG 70 far 0 90 0 - 8.1-10.7 H GLU 67 + HD3 ARG 370 far 0 100 0 - 9.2-12.0 Violated in 11 structures by 0.25 A. Peak 2603 from c13no.peaks (7.96, 1.53, 28.98 ppm; 4.68 A): 1 out of 4 assignments used, quality = 0.90: H ARG 70 + HG3 ARG 70 OK 90 90 100 100 3.6-4.6 989/2.5=95, 4.9=86, 2607/1.8=76, 3.0/213=67...(17) H LEU 73 - HG3 ARG 70 poor 17 49 35 - 4.2-6.0 H ARG 70 - HG3 ARG 370 far 0 90 0 - 4.9-9.2 H LEU 73 - HG3 ARG 370 far 0 49 0 - 5.2-8.3 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): 2 out of 2 assignments used, quality = 0.82: H ARG 74 + HG3 ARG 70 OK 71 87 88 93 3.9-5.7 2610/3.9=70, 2704/2678=38, 2605/3.0=30, 291/8.1=29 H ARG 74 + HG3 ARG 370 OK 37 87 45 95 3.8-7.0 4.8/2678=66, 2606/2.9=43, 2605/2.9=40, 4.8/2594=32...(7) Violated in 0 structures by 0.00 A. Peak 2605 from c13no.peaks (8.34, 3.16, 43.16 ppm; 5.50 A increased from 5.01 A): 2 out of 2 assignments used, quality = 0.90: H ARG 74 + HD3 ARG 370 OK 77 99 90 87 3.1-5.7 2606/1.8=50, 4.8/2590=25, 2604/2.9=24, 5.9/1000=18...(9) H ARG 74 + HD3 ARG 70 OK 58 99 68 87 3.3-7.4 2610/5.2=56, 2604/3.0=46, 2606/1.8=26, 995/2702=15...(6) Violated in 0 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): 2 out of 2 assignments used, quality = 0.78: H ARG 74 + HD2 ARG 370 OK 66 100 68 98 3.3-6.5 5.0/1783=74, 2605/1.8=43, 5.0/1922=27, 4.8/2592=26...(13) H ARG 74 + HD2 ARG 70 OK 34 100 38 91 3.8-7.9 314/5.2=57, 2604/3.0=42, 2605/1.8=33, 1790/1783=24...(8) Violated in 1 structures by 0.01 A. Peak 2607 from c13no.peaks (7.96, 1.75, 28.60 ppm; 4.81 A increased from 4.27 A): 1 out of 2 assignments used, quality = 0.77: H ARG 70 + HG2 ARG 70 OK 77 77 100 100 2.7-4.8 989/2.5=97, 4.9=93, 2603/1.8=82, 222/5.0=50...(16) H ARG 70 - HG2 ARG 370 far 2 77 3 - 4.7-8.8 Violated in 0 structures by 0.00 A. Peak 2608 from c13no.peaks (8.35, 1.75, 28.60 ppm; 4.89 A): 0 out of 2 assignments used, quality = 0.00: H ARG 74 + HG2 ARG 370 far 12 78 15 - 4.2-7.2 H ARG 74 + HG2 ARG 70 far 6 78 8 - 3.7-6.8 Violated in 14 structures by 0.41 A. Peak 2609 from c13no.peaks (7.96, 3.62, 60.59 ppm; 3.70 A): 1 out of 2 assignments used, quality = 1.00: H ARG 70 + HA ARG 70 OK 100 100 100 100 2.5-2.6 3.0=100 H ARG 70 - HA ARG 370 far 0 100 0 - 6.2-7.9 Violated in 0 structures by 0.00 A. Peak 2610 from c13no.peaks (8.35, 3.62, 60.59 ppm; 4.85 A increased from 3.88 A): 1 out of 2 assignments used, quality = 0.92: H ARG 74 + HA ARG 70 OK 92 100 93 100 4.0-5.0 314=100, 290/319=65, 4.6/1904=40, 291/6.8=32...(11) H ARG 74 - HA ARG 370 far 0 100 0 - 5.2-7.8 Violated in 3 structures by 0.02 A. Peak 2611 from c13no.peaks (2.14, 2.71, 34.75 ppm; 3.10 A): 1 out of 7 assignments used, quality = 1.00: QB GLN 71 + HG2 GLN 71 OK 100 100 100 100 2.3-2.4 2.5=100 HB2 LEU 68 - HG2 GLN 71 far 0 83 0 - 4.9-6.4 QB GLU 67 - HG2 GLN 71 far 0 81 0 - 5.0-6.4 QB GLU 85 - HG2 GLN 371 far 0 83 0 - 7.3-9.8 HG3 MET 83 - HG2 GLN 371 far 0 99 0 - 8.4-11.7 HB3 GLN 64 - HG2 GLN 71 far 0 100 0 - 8.6-10.2 HG3 MET 83 - HG2 GLN 71 far 0 99 0 - 10.0-13.3 Violated in 0 structures by 0.00 A. Peak 2612 from c13no.peaks (2.45, 2.14, 28.91 ppm; 2.98 A): 2 out of 7 assignments used, quality = 1.00: HG3 GLN 71 + QB GLN 71 OK 100 100 100 100 2.2-2.4 2.5=100 HG3 GLN 64 + HB3 GLN 64 OK 49 49 100 100 2.4-3.0 3.0=100 HG2 GLU 113 - HB3 GLN 364 far 2 83 3 - 2.5-6.6 QG GLN 82 - QB GLN 371 far 0 99 0 - 7.9-10.0 HG3 GLN 71 - HB3 GLN 64 far 0 90 0 - 9.4-11.5 HG3 GLN 59 - HB3 GLN 64 far 0 90 0 - 9.5-14.5 HG3 GLN 64 - QB GLN 71 far 0 60 0 - 10.0-13.2 Violated in 0 structures by 0.00 A. Peak 2613 from c13no.peaks (2.71, 2.45, 34.75 ppm; 2.68 A): 1 out of 5 assignments used, quality = 0.99: HG2 GLN 71 + HG3 GLN 71 OK 99 99 100 100 1.8-1.8 1.8=100 QB PRO 40 - HG3 GLN 71 far 0 76 0 - 5.3-8.8 HA ARG 44 - HG3 GLN 71 far 0 83 0 - 6.2-9.7 HG2 GLN 71 - QG GLN 382 far 0 99 0 - 9.6-12.0 QB PRO 40 - QG GLN 82 far 0 75 0 - 9.6-13.3 Violated in 0 structures by 0.00 A. Peak 2614 from c13no.peaks (1.56, 2.71, 34.75 ppm; 4.52 A): 0 out of 4 assignments used, quality = 0.00: QG ARG 74 + HG2 GLN 71 far 0 63 0 - 6.7-8.0 QB ALA 63 + HG2 GLN 71 far 0 98 0 - 9.9-11.4 Violated in 20 structures by 2.01 A. Peak 2616 from c13no.peaks (1.56, 2.45, 34.75 ppm; 4.18 A): 0 out of 7 assignments used, quality = 0.00: QG ARG 74 + HG3 GLN 71 far 0 63 0 - 6.5-7.8 QG ARG 74 + QG GLN 82 far 0 62 0 - 8.8-12.1 QG ARG 74 + QG GLN 382 far 0 62 0 - 9.5-12.6 QB ALA 63 + HG3 GLN 71 far 0 98 0 - 9.6-12.3 Violated in 20 structures by 2.07 A. Peak 2617 from c13no.peaks (0.92, 2.45, 34.75 ppm; 3.55 A): 0 out of 8 assignments used, quality = 0.00: QG1 VAL 77 + QG GLN 82 far 0 80 0 - 7.9-11.4 QG1 VAL 77 + HG3 GLN 371 far 0 81 0 - 8.7-10.5 QG1 VAL 88 + HG3 GLN 371 far 0 89 0 - 8.9-13.3 QG1 VAL 77 + HG3 GLN 71 far 0 81 0 - 9.3-10.3 QG1 VAL 77 + QG GLN 382 far 0 80 0 - 9.9-12.8 Violated in 20 structures by 3.10 A. Peak 2618 from c13no.peaks (0.93, 2.71, 34.75 ppm; 5.01 A): 0 out of 6 assignments used, quality = 0.00: QG1 VAL 77 + HG2 GLN 371 far 0 68 0 - 9.1-10.4 QG1 VAL 88 + HG2 GLN 371 far 0 78 0 - 9.3-12.1 QG1 VAL 77 + HG2 GLN 71 far 0 68 0 - 9.5-10.7 QG1 VAL 88 + HG2 GLN 71 far 0 78 0 - 9.9-11.4 Violated in 20 structures by 1.87 A. Peak 2620 from c13no.peaks (4.34, 2.45, 34.75 ppm; 3.76 A): 0 out of 2 assignments used, quality = 0.00: HA PRO 75 + HG3 GLN 371 far 0 99 0 - 6.0-8.9 HA PRO 75 + QG GLN 82 far 0 99 0 - 6.1-8.9 Violated in 20 structures by 3.35 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 3.4-3.7 3.5=100 Violated in 0 structures by 0.00 A. Peak 2622 from c13no.peaks (7.35, 2.71, 34.75 ppm; 4.95 A increased from 4.66 A): 1 out of 3 assignments used, quality = 0.97: H TRP 72 + HG2 GLN 71 OK 97 99 98 100 4.5-5.0 5.1=90, 2626/1.8=85, 193/271=79, 3.6/1355=78...(8) HZ2 TRP 72 - HG2 GLN 71 far 0 96 0 - 7.2-9.2 QE PHE 47 - HG2 GLN 71 far 0 90 0 - 7.5-8.6 Violated in 4 structures by 0.01 A. Peak 2623 from c13no.peaks (7.87, 2.71, 34.75 ppm; 3.88 A): 1 out of 5 assignments used, quality = 0.99: HE21 GLN 71 + HG2 GLN 71 OK 99 99 100 100 2.1-2.7 3.5=100 H ALA 43 - HG2 GLN 71 far 0 96 0 - 6.2-8.1 H GLU 85 - HG2 GLN 371 far 0 100 0 - 6.6-9.2 H GLN 82 - HG2 GLN 371 far 0 81 0 - 7.9-9.9 H ALA 42 - HG2 GLN 71 far 0 100 0 - 8.7-10.7 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 1.7-2.1 271=97, 272/1.8=73, 275/2.5=72, 2.9/1355=53...(8) 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 2 assignments used, quality = 1.00: HE22 GLN 71 + HG3 GLN 71 OK 100 100 100 100 3.5-4.0 3.5=100 HE22 GLN 71 - QG GLN 382 far 0 100 0 - 8.8-11.5 Violated in 0 structures by 0.00 A. Peak 2626 from c13no.peaks (7.35, 2.45, 34.75 ppm; 4.74 A increased from 4.46 A): 1 out of 5 assignments used, quality = 0.81: H TRP 72 + HG3 GLN 71 OK 81 99 83 99 4.1-5.2 5.1=79, 2622/1.8=74, 225/2628=69, 229/7.6=24...(7) HZ2 TRP 72 - HG3 GLN 71 far 0 96 0 - 6.5-9.3 QE PHE 47 - HG3 GLN 71 far 0 90 0 - 7.5-9.1 HZ2 TRP 72 - QG GLN 82 far 0 95 0 - 7.6-11.4 H TRP 72 - QG GLN 82 far 0 99 0 - 10.0-13.9 Violated in 4 structures by 0.05 A. Peak 2627 from c13no.peaks (7.88, 2.45, 34.75 ppm; 3.71 A): 2 out of 8 assignments used, quality = 0.98: HE21 GLN 71 + HG3 GLN 71 OK 95 95 100 100 2.2-3.3 3.5=100 H GLN 82 + QG GLN 82 OK 61 65 100 95 2.1-3.3 3.0/1348=67, 4.4=59, 347/4.3=39, 335/7.1=13...(8) H ALA 43 - HG3 GLN 71 far 0 87 0 - 5.1-8.9 H GLU 85 - QG GLN 82 far 0 100 0 - 5.4-6.6 H GLU 85 - HG3 GLN 371 far 0 100 0 - 6.7-10.9 H GLN 82 - HG3 GLN 371 far 0 65 0 - 7.4-11.4 H ALA 42 - HG3 GLN 71 far 0 100 0 - 7.4-11.6 HE21 GLN 71 - QG GLN 382 far 0 94 0 - 9.3-11.1 Violated in 0 structures by 0.00 A. Peak 2628 from c13no.peaks (8.32, 2.45, 34.75 ppm; 3.72 A): 1 out of 5 assignments used, quality = 0.92: H GLN 71 + HG3 GLN 71 OK 92 92 100 100 1.8-3.2 272=87, 271/1.8=76, 275/2.5=70, ~1355=35...(8) H ARG 74 - HG3 GLN 71 far 0 65 0 - 7.0-8.6 H ARG 74 - QG GLN 82 far 0 65 0 - 8.0-12.1 H ARG 74 - HG3 GLN 371 far 0 65 0 - 9.2-12.0 H GLN 71 - QG GLN 382 far 0 91 0 - 9.4-11.5 Violated in 0 structures by 0.00 A. Peak 2629 from c13no.peaks (8.32, 2.14, 28.91 ppm; 3.70 A): 1 out of 2 assignments used, quality = 0.98: H GLN 71 + QB GLN 71 OK 98 98 100 100 2.5-2.9 3.1=100 H GLN 71 - HB3 GLN 64 far 0 87 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 2630 from c13no.peaks (8.32, 3.98, 59.02 ppm; 3.57 A): 1 out of 2 assignments used, quality = 0.98: H GLN 71 + HA GLN 71 OK 98 98 100 100 2.8-2.8 2.9=100 H GLN 71 - HA GLN 382 far 0 56 0 - 9.4-11.3 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 6 assignments used, quality = 0.95: H TRP 72 + HA GLN 71 OK 95 95 100 100 2.4-2.7 3.6=100 H GLU 67 - HA GLN 71 far 0 60 0 - 8.3-9.6 HZ2 TRP 72 - HA GLN 71 far 0 99 0 - 8.4-9.2 HZ2 TRP 72 - HA GLN 82 far 0 58 0 - 8.7-10.4 H GLU 67 - HA GLN 382 far 0 29 0 - 8.7-11.3 QE PHE 47 - HA GLN 71 far 0 97 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 2632 from c13no.peaks (7.36, 2.14, 28.91 ppm; 4.24 A increased from 3.57 A): 1 out of 6 assignments used, quality = 0.85: H TRP 72 + QB GLN 71 OK 85 85 100 100 3.9-4.0 3.9=100 H GLU 67 - HB3 GLN 64 far 0 63 0 - 4.7-5.4 H GLU 67 - QB GLN 71 far 0 76 0 - 6.8-8.3 QE PHE 47 - HB3 GLN 64 far 0 90 0 - 7.1-8.6 HZ2 TRP 72 - QB GLN 71 far 0 100 0 - 7.9-9.2 QE PHE 47 - QB GLN 71 far 0 100 0 - 8.6-9.5 Violated in 0 structures by 0.00 A. Peak 2633 from c13no.peaks (1.61, 2.76, 28.49 ppm; 4.41 A increased from 4.15 A): 1 out of 6 assignments used, quality = 0.93: QB ALA 43 + HB3 TRP 72 OK 93 100 100 94 3.3-4.4 2635/1.8=70, 223/3.9=58, 258/5.3=33, 1629=16 QG ARG 74 - HB3 TRP 72 far 0 63 0 - 5.3-6.1 HG2 LYS 80 - HB3 TRP 372 far 0 99 0 - 8.5-12.8 HG LEU 45 - HB3 TRP 72 far 0 100 0 - 9.3-12.3 QG ARG 48 - HB3 TRP 72 far 0 100 0 - 9.6-12.4 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 4 assignments used, quality = 0.26: ?HB3 LEU 73 + HB3 TRP 72 OK 26 98 28 97 5.3-6.2 754/4.6=55, 2636/1.8=48, 209/4.2=39, 236/6.1=36...(9) HG LEU 73 - HB3 TRP 72 far 2 100 3 - 5.6-8.0 QD1 LEU 45 - HB3 TRP 72 far 0 57 0 - 7.8-10.7 HG LEU 73 - HB3 TRP 372 far 0 100 0 - 9.8-12.7 Violated in 14 structures by 0.23 A. Peak 2635 from c13no.peaks (1.62, 3.32, 28.49 ppm; 4.72 A): 1 out of 7 assignments used, quality = 0.95: QB ALA 43 + HB2 TRP 72 OK 95 97 100 98 3.0-3.5 2633/1.8=85, 223/3.9=66, 258/5.3=38, 1630=35 HG2 LYS 80 - HB2 TRP 372 far 0 100 0 - 7.4-11.4 QG ARG 46 - HB2 TRP 72 far 0 63 0 - 8.1-11.4 QG ARG 48 - HB2 TRP 72 far 0 100 0 - 9.1-11.8 HG LEU 45 - HB2 TRP 72 far 0 100 0 - 9.1-11.8 QG ARG 66 - HB2 TRP 72 far 0 63 0 - 9.2-11.2 Violated in 0 structures by 0.00 A. Peak 2636 from c13no.peaks (0.78, 3.32, 28.49 ppm; 5.50 A increased from 5.34 A): 2 out of 3 assignments used, quality = 0.53: HG LEU 73 + HB2 TRP 72 OK 32 99 33 99 4.7-8.0 1936/4.6=70, 1935/3.9=64, ~2634=54, 1934/4.2=38...(9) ?HB3 LEU 73 + HB2 TRP 72 OK 32 97 33 100 5.3-5.9 2634/1.8=97, 754/4.6=55, 209/122=45, 236/6.1=36...(9) HG LEU 73 - HB2 TRP 372 far 0 99 0 - 9.1-12.0 Violated in 0 structures by 0.00 A. Peak 2637 from c13no.peaks (3.13, 2.76, 28.49 ppm; 5.50 A increased from 4.86 A): 1 out of 1 assignment used, quality = 0.68: HA CYS 69 + HB3 TRP 72 OK 68 97 70 100 4.9-6.0 2553=94, 2638/1.8=91, 123/4.2=72, 2537/3.9=62...(6) Violated in 8 structures by 0.07 A. Peak 2638 from c13no.peaks (3.13, 3.32, 28.49 ppm; 4.98 A): 1 out of 1 assignment used, quality = 0.86: HA CYS 69 + HB2 TRP 72 OK 86 90 98 98 3.5-4.7 2637/1.8=67, 123/122=64, 2537/3.9=48, 2536=40...(6) 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 2.5-2.7 3.9=100 Violated in 0 structures by 0.00 A. Peak 2640 from c13no.peaks (7.35, 2.76, 28.49 ppm; 4.37 A increased from 3.89 A): 1 out of 3 assignments used, quality = 0.99: H TRP 72 + HB3 TRP 72 OK 99 99 100 100 4.1-4.2 3.9=100 HZ2 TRP 72 - HB3 TRP 72 far 0 95 0 - 6.5-6.5 QE PHE 47 - HB3 TRP 72 far 0 89 0 - 8.2-9.6 Violated in 0 structures by 0.00 A. Peak 2641 from c13no.peaks (8.00, 2.76, 28.49 ppm; 4.77 A increased from 4.24 A): 1 out of 2 assignments used, quality = 0.99: H LEU 73 + HB3 TRP 72 OK 99 99 100 100 4.4-4.6 4.6=100 H ARG 78 - HB3 TRP 72 far 0 65 0 - 9.9-12.2 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): 0 out of 2 assignments used, quality = 0.00: H ARG 74 + HB3 TRP 72 far 0 95 0 - 5.7-7.5 H GLN 71 + HB3 TRP 72 far 0 60 0 - 6.1-6.4 Violated in 17 structures by 0.18 A. Peak 2643 from c13no.peaks (8.40, 2.76, 28.49 ppm; 5.50 A): 0 out of 1 assignment used, quality = 0.00: H ARG 44 + HB3 TRP 72 far 6 63 10 - 5.4-6.3 Violated in 19 structures by 0.38 A. Peak 2644 from c13no.peaks (7.15, 3.32, 28.49 ppm; 4.47 A): 1 out of 1 assignment used, quality = 0.60: HD1 TRP 72 + HB2 TRP 72 OK 60 60 100 100 3.1-3.6 3.9=100 Violated in 0 structures by 0.00 A. Peak 2645 from c13no.peaks (7.35, 3.32, 28.49 ppm; 4.01 A): 1 out of 3 assignments used, quality = 0.99: H TRP 72 + HB2 TRP 72 OK 99 99 100 100 3.2-3.4 3.9=100 HZ2 TRP 72 - HB2 TRP 72 far 0 95 0 - 6.2-6.3 QE PHE 47 - HB2 TRP 72 far 0 89 0 - 7.6-8.8 Violated in 0 structures by 0.00 A. Peak 2646 from c13no.peaks (8.00, 3.32, 28.49 ppm; 4.63 A increased from 4.35 A): 1 out of 1 assignment used, quality = 0.99: H LEU 73 + HB2 TRP 72 OK 99 99 100 100 3.8-4.5 4.6=100 Violated in 0 structures by 0.00 A. Peak 2647 from c13no.peaks (8.34, 3.32, 28.49 ppm; 5.23 A): 0 out of 3 assignments used, quality = 0.00: H ARG 74 + HB2 TRP 72 far 0 98 0 - 5.9-7.1 H ARG 48 + HB2 TRP 72 far 0 60 0 - 9.7-10.9 H ARG 74 + HB2 TRP 372 far 0 98 0 - 9.9-11.7 Violated in 20 structures by 1.05 A. Peak 2648 from c13no.peaks (1.77, 3.23, 57.48 ppm; 4.72 A): 1 out of 10 assignments used, quality = 1.00: QE MET 83 + HA LEU 73 OK 100 100 100 100 1.7-3.9 8128/3.0=76, 1635/4.1=75, 1912/4.3=50, 1897/2.9=43...(17) HG2 ARG 70 - HA LEU 373 far 0 63 0 - 5.3-8.1 HG2 ARG 78 - HA LEU 73 far 0 100 0 - 5.9-8.5 HB3 ARG 74 - HA LEU 73 far 0 71 0 - 5.9-6.3 QB LEU 84 - HA LEU 73 far 0 89 0 - 6.1-8.6 HB2 LEU 86 - HA LEU 73 far 0 99 0 - 6.3-8.1 HG2 ARG 70 - HA LEU 73 far 0 63 0 - 6.5-9.0 HB3 ARG 74 - HA LEU 373 far 0 71 0 - 7.0-9.7 QE MET 83 - HA LEU 373 far 0 100 0 - 7.9-10.0 QB LEU 84 - HA LEU 373 far 0 89 0 - 8.5-9.7 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 4 assignments used, quality = 1.00: ?HB3 LEU 73 + HA LEU 73 OK 100 100 100 100 2.3-2.7 753/3.0=91, 1900/2.9=90, 1919/4.1=83, 1894/4.1=72...(10) QD2 LEU 87 - HA LEU 73 far 0 65 0 - 5.9-7.4 QD2 LEU 87 - HA LEU 373 far 0 65 0 - 6.5-7.6 Violated in 0 structures by 0.00 A. Peak 2650 from c13no.peaks (0.68, 3.23, 57.48 ppm; 3.95 A): 1 out of 3 assignments used, quality = 0.38: QD1 LEU 86 + HA LEU 73 OK 38 92 55 76 2.8-4.5 3061=59, 2.1/4008=22, ~3051=10, 260/8.8=9...(6) Violated in 10 structures by 0.14 A. Peak 2651 from c13no.peaks (4.14, 1.80, 29.25 ppm; 3.86 A): 2 out of 2 assignments used, quality = 1.00: HA ARG 74 + HB3 ARG 74 OK 99 99 100 100 2.2-2.3 3.0=100 HA ARG 74 + HB3 ARG 374 OK 61 99 93 66 1.9-4.5 3.8/2677=22, 3.8/2684=21, 6.6/1012=19, 2654/2.5=12...(8) 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 6 assignments used, quality = 1.00: HA ARG 74 + HB2 ARG 74 OK 100 100 100 100 2.8-3.0 3.0=100 HA ARG 74 - HB2 ARG 374 poor 12 100 25 50 3.1-5.4 2651/1.8=27, 2654/2.5=12, 1264/4.8=10, ~2651=9 HA GLN 64 - HB3 GLU 413 far 0 68 0 - 4.2-7.1 HD2 PRO 112 - HB3 GLU 113 far 0 75 0 - 4.7-6.1 HA PHE 50 - HB3 GLU 413 far 0 71 0 - 6.2-9.8 HA GLN 64 - HB3 GLU 381 far 0 79 0 - 9.0-12.1 Violated in 0 structures by 0.00 A. Peak 2653 from c13no.peaks (4.14, 3.19, 44.13 ppm; 4.17 A): 1 out of 2 assignments used, quality = 0.92: HA ARG 74 + QD ARG 74 OK 92 99 93 100 3.7-4.3 4.2=95, 1265/2.1=92, 3.0/1270=79, 3.0/994=25...(6) HA ARG 74 - QD ARG 374 far 2 99 3 - 4.2-6.6 Violated in 3 structures by 0.02 A. Peak 2654 from c13no.peaks (4.14, 1.59, 27.31 ppm; 3.53 A): 2 out of 3 assignments used, quality = 1.00: HA ARG 74 + QG ARG 74 OK 99 99 100 100 2.6-3.1 3.4=100 HA ARG 74 + QG ARG 374 OK 21 99 58 37 3.1-4.9 2651/2.5=21, 1264/4.3=9, ~2651=6, 2652/2.5=6 HA PHE 50 - HG LEU 45 far 0 60 0 - 9.9-13.7 Violated in 0 structures by 0.00 A. Peak 2655 from c13no.peaks (3.65, 1.59, 27.31 ppm; 4.40 A): 0 out of 4 assignments used, quality = 0.00: HA ARG 70 + QG ARG 74 far 0 57 0 - 5.2-6.3 HA MET 83 + QG ARG 74 far 0 90 0 - 6.8-8.9 HA ARG 70 + QG ARG 374 far 0 57 0 - 7.0-8.6 HA MET 83 + QG ARG 374 far 0 90 0 - 9.2-10.9 Violated in 20 structures by 1.08 A. Peak 2656 from c13no.peaks (3.20, 1.59, 27.31 ppm; 3.01 A): 1 out of 6 assignments used, quality = 1.00: QD ARG 74 + QG ARG 74 OK 100 100 100 100 2.0-2.1 2.1=100 HD3 PRO 75 - QG ARG 374 far 15 85 18 - 3.0-4.1 HD3 PRO 75 - QG ARG 74 far 0 85 0 - 4.6-5.1 QD ARG 74 - QG ARG 374 far 0 100 0 - 5.6-7.5 HD2 ARG 44 - HG LEU 45 far 0 51 0 - 7.0-10.4 HD2 ARG 44 - QG ARG 74 far 0 93 0 - 9.6-11.4 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 poor 20 57 35 - 4.0-8.2 HB2 LEU 87 + QG ARG 374 far 0 100 0 - 8.9-11.5 HB2 LEU 87 + QG ARG 74 far 0 100 0 - 8.9-10.6 Violated in 12 structures by 0.89 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: HB2 LEU 87 + QD ARG 74 far 0 95 0 - 9.3-12.2 Violated in 20 structures by 6.34 A. Peak 2659 from c13no.peaks (1.59, 3.19, 44.13 ppm; 2.88 A): 1 out of 6 assignments used, quality = 1.00: QG ARG 74 + QD ARG 74 OK 100 100 100 100 2.0-2.1 2.1=100 QG ARG 74 - QD ARG 374 far 0 100 0 - 5.6-7.5 QB ALA 43 - QD ARG 74 far 0 78 0 - 6.8-8.7 QG ARG 66 - QD ARG 374 far 0 100 0 - 9.9-14.1 Violated in 0 structures by 0.00 A. Peak 2660 from c13no.peaks (1.80, 1.59, 27.31 ppm; 2.89 A): 1 out of 11 assignments used, quality = 1.00: HB3 ARG 74 + QG ARG 74 OK 100 100 100 100 2.1-2.4 2.5=100 QE MET 83 - QG ARG 74 far 0 63 0 - 3.0-4.7 HB3 ARG 74 - QG ARG 374 far 0 100 0 - 3.7-5.9 QE MET 83 - QG ARG 374 far 0 63 0 - 4.6-6.7 HG LEU 84 - QG ARG 374 far 0 89 0 - 4.9-8.9 HB3 GLU 41 - HG LEU 45 far 0 58 0 - 5.5-9.6 QB ARG 48 - HG LEU 45 far 0 44 0 - 5.9-7.8 HG LEU 84 - QG ARG 74 far 0 89 0 - 6.8-10.9 HG LEU 87 - QG ARG 74 far 0 99 0 - 7.3-9.5 HG LEU 87 - QG ARG 374 far 0 99 0 - 8.2-10.2 HG LEU 86 - QG ARG 74 far 0 100 0 - 8.2-9.8 Violated in 0 structures by 0.00 A. Peak 2661 from c13no.peaks (1.92, 1.59, 27.31 ppm; 3.07 A): 1 out of 4 assignments used, quality = 1.00: HB2 ARG 74 + QG ARG 74 OK 100 100 100 100 2.3-2.5 2.5=100 QB ARG 46 - HG LEU 45 far 1 60 3 - 2.6-6.7 HB2 ARG 74 - QG ARG 374 far 0 100 0 - 4.3-6.4 HB3 GLU 81 - QG ARG 374 far 0 89 0 - 9.5-12.6 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 7 assignments used, quality = 0.99: QD ARG 74 + HB3 ARG 74 OK 99 99 100 100 2.2-3.4 3.2=100 HD3 PRO 75 - HB3 ARG 374 far 13 73 18 - 3.3-4.9 HD3 PRO 75 - HB3 ARG 74 far 0 73 0 - 4.0-4.8 QD ARG 74 - HB3 ARG 374 far 0 99 0 - 4.1-7.3 HD2 ARG 44 - HB3 GLU 41 far 0 74 0 - 5.4-7.7 HD2 ARG 70 - HB3 ARG 74 far 0 68 0 - 6.0-9.1 HD2 ARG 70 - HB3 ARG 374 far 0 68 0 - 6.1-8.8 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 10 assignments used, quality = 0.96: QD ARG 74 + HB2 ARG 74 OK 96 96 100 100 1.9-2.5 3.2=100 HD2 ARG 70 - HB3 GLU 381 far 0 63 0 - 4.0-10.7 HD3 PRO 75 - HB2 ARG 374 far 0 60 0 - 4.2-5.5 HA LEU 73 - HB2 ARG 74 far 0 63 0 - 4.5-5.6 HD3 PRO 75 - HB2 ARG 74 far 0 60 0 - 4.6-5.0 QD ARG 74 - HB2 ARG 374 far 0 96 0 - 4.8-8.1 HD2 ARG 70 - HB2 ARG 374 far 0 81 0 - 5.9-8.4 HD2 ARG 70 - HB2 ARG 74 far 0 81 0 - 7.2-10.2 HA LEU 73 - HB2 ARG 374 far 0 63 0 - 8.2-10.6 HD3 PRO 75 - HB3 GLU 81 far 0 46 0 - 8.4-12.0 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 11 assignments used, quality = 1.00: QG ARG 74 + HB2 ARG 74 OK 100 100 100 100 2.3-2.5 2.5=100 QG ARG 74 - HB2 ARG 374 far 0 100 0 - 4.3-6.4 QB ALA 95 - HB3 GLU 413 far 0 46 0 - 6.1-9.6 QG ARG 66 - HB3 GLU 381 far 0 85 0 - 6.2-11.0 QG ARG 66 - HB3 GLU 413 far 0 75 0 - 6.4-9.8 QB ALA 95 - HB3 GLU 113 far 0 46 0 - 7.3-10.2 QB ALA 43 - HB3 GLU 381 far 0 61 0 - 8.3-10.4 QG ARG 74 - HB3 GLU 381 far 0 86 0 - 9.5-12.6 QB ALA 43 - HB2 ARG 74 far 0 78 0 - 10.0-10.8 Violated in 0 structures by 0.00 A. Peak 2665 from c13no.peaks (1.59, 1.80, 29.25 ppm; 3.02 A): 1 out of 7 assignments used, quality = 1.00: QG ARG 74 + HB3 ARG 74 OK 100 100 100 100 2.1-2.4 2.5=100 QG ARG 74 - HB3 ARG 374 far 0 100 0 - 3.7-5.9 HG LEU 45 - HB3 GLU 41 far 0 54 0 - 5.5-9.6 QB ALA 43 - HB3 GLU 41 far 0 68 0 - 6.2-6.7 QB ALA 43 - HB3 ARG 74 far 0 78 0 - 9.9-10.9 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 HB2 ARG 74 - HB3 ARG 374 far 2 100 3 - 2.6-6.5 Violated in 0 structures by 0.00 A. Peak 2667 from c13no.peaks (1.80, 1.92, 29.25 ppm; 2.76 A): 1 out of 14 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 3 63 5 - 2.2-4.1 HB3 ARG 74 - HB2 ARG 374 far 2 100 3 - 2.6-6.5 HG3 PRO 112 - HB3 GLU 113 far 0 56 0 - 3.9-6.9 HG LEU 84 - HB3 GLU 81 far 0 71 0 - 4.7-7.3 QE MET 83 - HB2 ARG 374 far 0 63 0 - 6.2-8.2 QE MET 83 - HB3 GLU 81 far 0 48 0 - 6.9-9.1 HG LEU 84 - HB2 ARG 74 far 0 89 0 - 7.1-11.6 HG LEU 84 - HB2 ARG 374 far 0 89 0 - 7.8-12.0 HB3 GLU 53 - HB3 GLU 413 far 0 69 0 - 8.0-13.1 HG LEU 87 - HB2 ARG 74 far 0 99 0 - 8.9-11.7 HG LEU 86 - HB3 GLU 81 far 0 85 0 - 9.0-12.9 HG LEU 86 - HB2 ARG 74 far 0 100 0 - 9.6-11.8 HG LEU 87 - HB2 ARG 374 far 0 99 0 - 9.8-12.1 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 1 assignment used, quality = 0.00: H LEU 87 + QD ARG 74 far 0 73 0 - 8.7-11.5 Violated in 20 structures by 4.88 A. Peak 2669 from c13no.peaks (8.01, 3.19, 44.13 ppm; 5.03 A): 2 out of 4 assignments used, quality = 0.89: H LEU 73 + QD ARG 74 OK 85 89 100 96 2.6-4.9 289/5.1=54, 5.9/2653=45, 6.7/1270=40, 1906/7.7=25...(8) H ARG 78 + QD ARG 74 OK 25 87 55 53 3.7-6.3 301/5.9=32, 296/8.4=18, 1025/1641=15 H ARG 78 - QD ARG 374 far 0 87 0 - 5.4-8.5 H LEU 73 - QD ARG 374 far 0 89 0 - 8.1-10.0 Violated in 0 structures by 0.00 A. Peak 2670 from c13no.peaks (8.06, 4.13, 55.78 ppm; 3.80 A): 0 out of 2 assignments used, quality = 0.00: H LEU 84 + HA ARG 74 far 0 98 0 - 6.7-8.5 H LEU 84 + HA ARG 374 far 0 98 0 - 7.9-9.4 Violated in 20 structures by 3.31 A. Peak 2671 from c13no.peaks (7.36, 4.13, 55.78 ppm; 5.50 A increased from 4.76 A): 1 out of 3 assignments used, quality = 0.67: H TRP 72 + HA ARG 74 OK 67 93 73 100 5.1-5.7 291/3.0=85, 234/6.1=49, 315/5.9=43, 1341/6.2=42...(8) H TRP 72 - HA ARG 374 far 2 93 3 - 5.5-7.4 HZ2 TRP 72 - HA ARG 74 far 0 100 0 - 9.2-10.3 Violated in 8 structures by 0.05 A. Peak 2672 from c13no.peaks (8.04, 1.80, 29.25 ppm; 3.79 A): 0 out of 4 assignments used, quality = 0.00: H ARG 78 + HB3 ARG 74 far 0 97 0 - 4.4-6.3 H ARG 78 + HB3 ARG 374 far 0 97 0 - 4.8-6.8 H LEU 84 + HB3 ARG 74 far 0 97 0 - 8.1-10.2 H LEU 84 + HB3 ARG 374 far 0 97 0 - 8.3-10.7 Violated in 20 structures by 1.28 A. Peak 2673 from c13no.peaks (8.03, 1.59, 27.31 ppm; 4.18 A): 0 out of 5 assignments used, quality = 0.00: H ARG 78 + QG ARG 374 far 0 100 0 - 4.8-6.6 H ARG 78 + QG ARG 74 far 0 100 0 - 5.2-6.8 H CYS 49 + HG LEU 45 far 0 60 0 - 5.8-8.9 H LEU 84 + QG ARG 74 far 0 83 0 - 7.1-8.9 H LEU 84 + QG ARG 374 far 0 83 0 - 7.2-9.1 Violated in 20 structures by 0.93 A. Peak 2674 from c13no.peaks (7.48, 1.59, 27.31 ppm; 5.12 A): 0 out of 0 assignments used, quality = 0.00: Peak 2675 from c13no.peaks (3.18, 4.00, 51.25 ppm; 3.53 A): 1 out of 6 assignments used, quality = 0.99: HD3 PRO 75 + HD2 PRO 75 OK 99 99 100 100 1.8-1.8 1.8=100 HD3 PRO 75 - HD2 PRO 375 far 15 99 15 - 2.3-4.2 QD ARG 74 - HD2 PRO 375 far 12 97 13 - 3.0-5.5 HD3 ARG 70 - HD2 PRO 375 far 10 83 13 - 3.5-5.9 HD3 ARG 70 - HD2 PRO 75 far 0 83 0 - 4.3-7.1 QD ARG 74 - HD2 PRO 75 far 0 97 0 - 5.1-5.9 Violated in 0 structures by 0.00 A. Peak 2676 from c13no.peaks (1.54, 4.35, 64.12 ppm; 5.27 A increased from 4.44 A): 2 out of 5 assignments used, quality = 0.98: HB3 ARG 78 + HA PRO 75 OK 95 96 100 99 4.6-5.1 1645/1643=91, 4.1/2714=73, 1019/6.4=38, 6.6/2694=24...(6) HG3 ARG 70 + HA PRO 375 OK 56 96 60 97 3.3-7.0 2678/3.6=73, 2572/3007=41, 2594/3.6=34, 3.0/1000=29...(10) HG3 ARG 70 - HA PRO 75 far 0 96 0 - 7.2-10.5 Violated in 0 structures by 0.00 A. Peak 2677 from c13no.peaks (1.82, 3.18, 51.25 ppm; 4.43 A increased from 3.73 A): 2 out of 8 assignments used, quality = 0.72: HB3 ARG 74 + HD3 PRO 375 OK 62 76 90 91 3.3-4.9 2684/1.8=50, 3.9/2704=31, 1012/5.6=28, 6.7/2703=24...(10) HB3 ARG 74 + HD3 PRO 75 OK 27 76 38 94 4.0-4.8 4.8=80, 2684/1.8=40, 3.9/2704=26, 7.2/2705=20...(7) HG LEU 84 - HD3 PRO 75 far 2 100 3 - 2.6-7.5 HG LEU 87 - HD3 PRO 75 far 0 96 0 - 5.4-7.8 HG LEU 87 - HD3 PRO 375 far 0 96 0 - 6.5-8.1 HG LEU 84 - HD3 PRO 375 far 0 100 0 - 6.9-10.3 HG LEU 86 - HD3 PRO 75 far 0 92 0 - 8.2-10.6 HG LEU 86 - HD3 PRO 375 far 0 92 0 - 9.6-11.1 Violated in 0 structures by 0.00 A. Peak 2678 from c13no.peaks (1.53, 3.18, 51.25 ppm; 4.30 A): 1 out of 6 assignments used, quality = 0.84: HG3 ARG 70 + HD3 PRO 375 OK 84 100 90 94 2.0-4.7 3.9/2688=44, 2587=35, 2594/1.8=29, 2580/2.2=24...(13) HG3 ARG 70 - HD3 PRO 75 far 2 100 3 - 3.9-7.3 HB3 ARG 78 - HD3 PRO 75 far 0 100 0 - 6.8-7.6 HB3 ARG 78 - HD3 PRO 375 far 0 100 0 - 7.6-9.5 Violated in 3 structures by 0.11 A. Peak 2679 from c13no.peaks (1.27, 3.18, 51.25 ppm; 5.50 A increased from 4.80 A): 4 out of 4 assignments used, quality = 0.89: HB2 LEU 73 + HD3 PRO 75 OK 64 95 88 77 3.3-5.9 7.6=38, 1.8/2681=35, 998/4.8=33, 6.8/2677=13 HB2 LEU 73 + HD3 PRO 375 OK 41 95 45 96 4.5-7.0 4.0/2703=66, 1.8/2681=47, 4.6/2704=38, 6.8/2677=29...(8) ?HB3 LEU 73 + HD3 PRO 375 OK 34 91 40 94 4.8-6.2 752/2703=88, 1905/2688=34, 998/2704=25 ?HB3 LEU 73 + HD3 PRO 75 OK 21 91 25 94 4.9-6.1 752/7.4=58, 998/4.8=44, 1920/6.9=31, 235/6.7=30...(7) Violated in 0 structures by 0.00 A. Peak 2680 from c13no.peaks (0.74, 3.18, 51.25 ppm; 4.45 A increased from 3.96 A): 1 out of 7 assignments used, quality = 0.79: QD1 LEU 84 + HD3 PRO 75 OK 79 100 83 96 1.8-4.8 2697/2.9=72, 3007/3.6=60, 1008/2705=30, 3067/6.9=25...(6) QD1 LEU 87 - HD3 PRO 75 far 0 100 0 - 4.7-6.3 QD1 LEU 84 - HD3 PRO 375 far 0 100 0 - 4.8-7.6 QD1 LEU 87 - HD3 PRO 375 far 0 100 0 - 5.1-6.2 QD1 LEU 65 - HD3 PRO 375 far 0 98 0 - 9.8-12.1 Violated in 4 structures by 0.05 A. Peak 2681 from c13no.peaks (0.93, 3.18, 51.25 ppm; 5.50 A increased from 5.08 A): 2 out of 2 assignments used, quality = 0.49: ?HB3 LEU 73 + HD3 PRO 375 OK 33 100 40 82 4.8-6.2 999/2704=50, 753/2703=47, 1904/2688=28, 1911/2679=8 ?HB3 LEU 73 + HD3 PRO 75 OK 24 100 25 97 4.9-6.1 999/4.8=86, 753/7.4=27, 1895/6.9=23, 1894/6.9=23...(8) Violated in 1 structures by 0.00 A. Peak 2682 from c13no.peaks (1.53, 4.00, 51.25 ppm; 4.25 A): 0 out of 6 assignments used, quality = 0.00: HG3 ARG 70 + HD2 PRO 375 poor 20 100 20 - 3.6-6.2 HG3 ARG 70 + HD2 PRO 75 far 2 100 3 - 4.1-7.8 HB3 ARG 78 + HD2 PRO 375 far 0 100 0 - 6.6-8.0 HB3 ARG 78 + HD2 PRO 75 far 0 100 0 - 6.6-7.6 Violated in 13 structures by 0.24 A. Peak 2683 from c13no.peaks (0.75, 4.00, 51.25 ppm; 4.15 A): 0 out of 6 assignments used, quality = 0.00: QD1 LEU 84 + HD2 PRO 75 far 5 93 5 - 2.5-6.1 QD1 LEU 87 + HD2 PRO 75 far 0 93 0 - 4.3-7.5 QD1 LEU 84 + HD2 PRO 375 far 0 93 0 - 4.6-7.9 QD1 LEU 87 + HD2 PRO 375 far 0 93 0 - 5.7-6.9 Violated in 20 structures by 0.44 A. Peak 2684 from c13no.peaks (1.82, 4.00, 51.25 ppm; 3.83 A): 2 out of 8 assignments used, quality = 0.83: HB3 ARG 74 + HD2 PRO 375 OK 65 76 98 87 1.6-3.4 3.9/313=50, 2677/1.8=41, 1012/310=27, 6.7/2707=17...(8) HB3 ARG 74 + HD2 PRO 75 OK 51 76 95 71 3.0-4.0 4.8=52, 2677/1.8=18, 3.9/2706=15, 7.2/310=14 HG LEU 84 - HD2 PRO 75 far 0 100 0 - 4.1-9.0 HG LEU 87 - HD2 PRO 375 far 0 96 0 - 6.5-9.4 HG LEU 84 - HD2 PRO 375 far 0 100 0 - 6.9-10.6 HG LEU 87 - HD2 PRO 75 far 0 96 0 - 7.0-9.3 HG LEU 86 - HD2 PRO 75 far 0 92 0 - 9.7-11.9 HG LEU 86 - HD2 PRO 375 far 0 92 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 2685 from c13no.peaks (2.00, 4.00, 51.25 ppm; 3.60 A): 1 out of 7 assignments used, quality = 0.98: QG PRO 75 + HD2 PRO 75 OK 98 98 100 100 2.2-2.2 2.2=100 QG PRO 75 - HD2 PRO 375 far 7 98 8 - 3.5-5.5 QB GLU 76 - HD2 PRO 75 far 0 100 0 - 4.0-5.2 QB ARG 70 - HD2 PRO 375 far 0 89 0 - 4.5-6.5 QB GLU 76 - HD2 PRO 375 far 0 100 0 - 5.5-7.3 QB ARG 70 - HD2 PRO 75 far 0 89 0 - 6.1-7.9 QB GLN 82 - HD2 PRO 75 far 0 100 0 - 9.3-11.3 Violated in 0 structures by 0.00 A. Peak 2686 from c13no.peaks (2.09, 4.00, 51.25 ppm; 3.78 A): 1 out of 4 assignments used, quality = 1.00: QB PRO 75 + HD2 PRO 75 OK 100 100 100 100 2.9-3.5 2.9=100 QB PRO 75 - HD2 PRO 375 far 0 100 0 - 4.8-6.4 QB GLU 67 - HD2 PRO 375 far 0 60 0 - 9.4-11.6 QB GLU 85 - HD2 PRO 75 far 0 57 0 - 9.4-12.5 Violated in 0 structures by 0.00 A. Peak 2687 from c13no.peaks (3.62, 4.00, 51.25 ppm; 4.19 A): 0 out of 2 assignments used, quality = 0.00: HA ARG 70 + HD2 PRO 375 far 0 100 0 - 4.7-6.2 HA ARG 70 + HD2 PRO 75 far 0 100 0 - 5.2-7.7 Violated in 20 structures by 1.16 A. Peak 2688 from c13no.peaks (3.62, 3.18, 51.25 ppm; 4.89 A increased from 4.12 A): 1 out of 2 assignments used, quality = 0.87: HA ARG 70 + HD3 PRO 375 OK 87 99 95 93 3.7-5.0 3.9/2678=65, 319/2703=44, 1188=37, 314/2704=30...(7) HA ARG 70 - HD3 PRO 75 far 2 99 3 - 4.7-6.5 Violated in 2 structures by 0.05 A. Peak 2689 from c13no.peaks (4.00, 3.18, 51.25 ppm; 3.47 A): 1 out of 5 assignments used, quality = 1.00: HD2 PRO 75 + HD3 PRO 75 OK 100 100 100 100 1.8-1.8 1.8=100 HD2 PRO 75 - HD3 PRO 375 far 15 100 15 - 2.3-4.2 HA GLN 71 - HD3 PRO 375 far 0 76 0 - 3.7-5.2 HB3 SER 79 - HD3 PRO 75 far 0 100 0 - 7.0-10.7 HA GLN 71 - HD3 PRO 75 far 0 76 0 - 7.1-8.3 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; 4.31 A increased from 3.45 A): 1 out of 2 assignments used, quality = 0.91: HB2 LYS 80 + HA PRO 75 OK 91 100 95 96 3.0-4.4 2696/2.2=89, 2860/3007=43, ~2879=33 QB ARG 66 - HA PRO 375 far 0 99 0 - 9.4-11.1 Violated in 4 structures by 0.01 A. Peak 2693 from c13no.peaks (1.81, 4.35, 64.12 ppm; 3.52 A): 0 out of 6 assignments used, quality = 0.00: HG LEU 84 + HA PRO 75 far 2 95 3 - 3.4-7.6 HB3 ARG 74 + HA PRO 375 far 0 99 0 - 4.5-6.3 HB3 ARG 74 + HA PRO 75 far 0 99 0 - 5.4-5.9 HG LEU 87 + HA PRO 75 far 0 100 0 - 7.6-10.1 HG LEU 86 + HA PRO 75 far 0 100 0 - 7.7-10.9 HG LEU 87 + HA PRO 375 far 0 100 0 - 9.2-11.0 Violated in 20 structures by 1.11 A. Peak 2694 from c13no.peaks (0.90, 4.35, 64.12 ppm; 4.70 A increased from 3.96 A): 2 out of 8 assignments used, quality = 0.98: QG1 VAL 77 + HA PRO 75 OK 95 100 98 97 4.0-4.7 2764/2714=62, 1007/3.5=47, 2763/6.4=35, 7.4=26...(12) QG2 VAL 77 + HA PRO 75 OK 56 95 63 95 4.0-6.2 1738/2714=59, 1730/1643=35, 1737/6.4=33, 1739/5.9=29...(9) QG1 VAL 77 - HA PRO 375 far 0 100 0 - 5.2-6.3 QD2 LEU 86 - HA PRO 75 far 0 98 0 - 6.0-7.0 QG2 VAL 77 - HA PRO 375 far 0 95 0 - 6.9-8.1 QD2 LEU 86 - HA PRO 375 far 0 98 0 - 9.4-10.3 Violated in 0 structures by 0.00 A. Peak 2695 from c13no.peaks (0.75, 4.35, 64.12 ppm; 4.48 A): 1 out of 6 assignments used, quality = 0.93: QD1 LEU 84 + HA PRO 75 OK 93 98 95 100 1.5-4.4 3007=97, 2697/2.2=82, 2680/3.6=56, 2860/2692=46...(7) QD1 LEU 87 - HA PRO 75 far 0 98 0 - 5.6-8.3 QD1 LEU 87 - HA PRO 375 far 0 98 0 - 7.5-9.1 QD1 LEU 84 - HA PRO 375 far 0 98 0 - 7.8-10.5 Violated in 2 structures by 0.01 A. Peak 2696 from c13no.peaks (1.87, 2.09, 32.40 ppm; 3.44 A increased from 3.06 A): 1 out of 3 assignments used, quality = 0.74: HB2 LYS 80 + QB PRO 75 OK 74 100 93 80 2.2-3.6 2692/2.2=45, 2860/2697=27, 3.3/2879=26, 4.8/2873=20 QB ARG 66 - QB PRO 375 far 0 99 0 - 7.6-9.3 QB ARG 66 - QB PRO 75 far 0 99 0 - 9.3-11.0 Violated in 1 structures by 0.01 A. Peak 2697 from c13no.peaks (0.75, 2.09, 32.40 ppm; 4.03 A): 1 out of 7 assignments used, quality = 0.94: QD1 LEU 84 + QB PRO 75 OK 94 98 100 96 1.5-3.3 3007/2.2=65, 2680/2.9=53, 2860/2696=44, 1008/3.9=32...(6) QD1 LEU 87 - QB PRO 75 far 0 98 0 - 4.8-7.4 QD1 LEU 87 - QB PRO 375 far 0 98 0 - 5.6-7.5 QD1 LEU 84 - QB PRO 375 far 0 98 0 - 6.6-9.3 QD1 LEU 65 - QB PRO 375 far 0 100 0 - 9.5-11.5 Violated in 0 structures by 0.00 A. Peak 2698 from c13no.peaks (4.35, 1.99, 27.63 ppm; 4.41 A): 1 out of 3 assignments used, quality = 1.00: HA PRO 75 + QG PRO 75 OK 100 100 100 100 3.5-3.5 3.5=100 HA PRO 75 - QG PRO 375 far 0 100 0 - 6.1-7.7 HA GLN 107 - HG LEU 93 far 0 73 0 - 8.3-12.3 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 10 assignments used, quality = 1.00: HD2 PRO 75 + QG PRO 75 OK 100 100 100 100 2.2-2.2 2.2=100 HA GLN 71 - QG PRO 375 poor 18 76 100 24 1.8-3.5 999/3.5=10, 6.8/2580=5, ~273=4, 2590/2569=4 HA GLN 105 - HG LEU 93 far 10 58 18 - 3.0-7.0 HD2 PRO 75 - QG PRO 375 far 10 100 10 - 3.5-5.5 HA PRO 112 - HG LEU 93 far 0 73 0 - 5.1-7.6 HB3 SER 111 - HG LEU 93 far 0 95 0 - 5.1-10.0 HA PHE 92 - HG LEU 93 far 0 94 0 - 6.9-7.5 HB3 SER 79 - QG PRO 75 far 0 100 0 - 7.1-9.6 HA GLN 71 - QG PRO 75 far 0 76 0 - 8.2-9.3 HB3 SER 79 - QG PRO 375 far 0 100 0 - 9.2-12.6 Violated in 0 structures by 0.00 A. Peak 2701 from c13no.peaks (3.19, 2.09, 32.40 ppm; 4.73 A): 2 out of 6 assignments used, quality = 0.99: HD3 PRO 75 + QB PRO 75 OK 97 97 100 100 2.9-2.9 2.9=100 HD3 ARG 70 + QB PRO 375 OK 59 71 93 89 2.3-4.8 ~2678=39, 1000/2.2=24, 2702/2.0=21, ~2592=19...(10) QD ARG 74 - QB PRO 375 poor 17 99 25 68 3.3-5.6 311/3.8=27, 2702/2.0=26, ~2677=25, ~2684=22 HD3 PRO 75 - QB PRO 375 far 0 97 0 - 5.0-6.9 QD ARG 74 - QB PRO 75 far 0 99 0 - 5.9-7.3 HD3 ARG 70 - QB PRO 75 far 0 71 0 - 6.0-8.7 Violated in 0 structures by 0.00 A. Peak 2702 from c13no.peaks (3.18, 1.99, 27.63 ppm; 4.25 A): 3 out of 7 assignments used, quality = 1.00: HD3 PRO 75 + QG PRO 75 OK 99 99 100 100 2.2-2.2 2.2=100 QD ARG 74 + QG PRO 375 OK 68 97 98 72 1.8-4.2 5.1/995=39, ~2677=24, ~2684=21, 311/4.8=17 HD3 ARG 70 + QG PRO 375 OK 55 83 73 91 2.4-5.1 ~2678=37, 2569=22, 2701/2.0=21, 3.0/2580=21...(13) HD3 PRO 75 - QG PRO 375 far 15 99 15 - 3.6-5.6 HD3 ARG 70 - QG PRO 75 far 0 83 0 - 4.6-7.3 QD ARG 74 - QG PRO 75 far 0 97 0 - 6.0-6.9 HD2 ARG 44 - QG PRO 375 far 0 100 0 - 9.6-11.3 Violated in 0 structures by 0.00 A. Peak 2703 from c13no.peaks (7.99, 3.18, 51.25 ppm; 5.05 A): 1 out of 2 assignments used, quality = 0.98: H LEU 73 + HD3 PRO 375 OK 98 100 100 98 3.2-4.7 2707/1.8=86, 319/2688=48, 290/2704=41, 4.0/2681=29...(7) H LEU 73 - HD3 PRO 75 far 5 100 5 - 4.7-6.2 Violated in 0 structures by 0.00 A. Peak 2704 from c13no.peaks (8.35, 3.18, 51.25 ppm; 4.10 A): 2 out of 2 assignments used, quality = 1.00: H ARG 74 + HD3 PRO 375 OK 100 100 100 100 2.2-3.6 313/1.8=89, 995/2.2=73, 290/2703=41, 314/2688=32...(13) H ARG 74 + HD3 PRO 75 OK 84 100 90 93 2.4-4.3 4.8=62, 2706/1.8=27, 996/4.8=21, 290/7.4=17...(13) 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 2 assignments used, quality = 0.97: H GLU 76 + HD3 PRO 75 OK 97 97 100 100 3.6-4.2 310/1.8=87, 5.6=87, 2719/2.2=86, 1008/2680=51...(10) H GLU 76 - HD3 PRO 375 far 0 97 0 - 5.5-7.4 Violated in 0 structures by 0.00 A. Peak 2706 from c13no.peaks (8.35, 4.00, 51.25 ppm; 4.10 A): 2 out of 2 assignments used, quality = 1.00: H ARG 74 + HD2 PRO 375 OK 100 100 100 100 1.9-3.1 313=100, 995/2.2=73, 290/2707=44, 994/1.8=41...(14) H ARG 74 + HD2 PRO 75 OK 55 100 58 95 2.8-4.5 4.8=62, 2704/1.8=35, 3.9/2684=23, 290/7.4=17...(15) Violated in 0 structures by 0.00 A. Peak 2707 from c13no.peaks (7.99, 4.00, 51.25 ppm; 4.79 A): 1 out of 2 assignments used, quality = 0.93: H LEU 73 + HD2 PRO 375 OK 93 100 98 95 3.2-4.8 290/313=79, 2703/1.8=73, 6.7/2684=18 H LEU 73 - HD2 PRO 75 far 0 100 0 - 5.1-6.5 Violated in 2 structures by 0.02 A. Peak 2714 from c13no.peaks (8.05, 4.35, 64.12 ppm; 4.14 A): 1 out of 3 assignments used, quality = 0.79: H ARG 78 + HA PRO 75 OK 79 83 100 96 3.1-3.7 1647/1643=60, 306/3.5=40, 301/3.6=29, 2764/2694=27...(9) H LEU 84 - HA PRO 75 far 2 100 3 - 3.8-5.9 H ARG 78 - HA PRO 375 far 0 83 0 - 9.9-11.3 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 2 assignments used, quality = 0.97: H GLU 76 + HA PRO 75 OK 97 97 100 100 3.5-3.6 3.5=100 H GLU 76 - HA PRO 375 far 0 97 0 - 8.0-9.2 Violated in 0 structures by 0.00 A. Peak 2718 from c13no.peaks (8.14, 1.99, 27.63 ppm; 3.72 A): 1 out of 2 assignments used, quality = 0.22: H LEU 93 + HG LEU 93 OK 22 97 23 99 3.5-4.9 767/2.1=64, 765/3.0=58, 2.9/389=54, 5.2=37...(13) H LEU 62 - HG LEU 93 far 0 85 0 - 9.5-11.8 Violated in 18 structures by 0.59 A. Peak 2719 from c13no.peaks (9.82, 1.99, 27.63 ppm; 4.74 A): 1 out of 2 assignments used, quality = 0.99: H GLU 76 + QG PRO 75 OK 99 100 100 100 1.7-1.8 4.8=100 H GLU 76 - QG PRO 375 far 0 100 0 - 6.2-7.8 Violated in 0 structures by 0.00 A. Peak 2720 from c13no.peaks (0.89, 1.17, 28.28 ppm; 2.84 A): 2 out of 8 assignments used, quality = 1.00: QD1 ILE 100 + HG13 ILE 100 OK 99 99 100 100 2.1-2.1 2.1=100 QG2 ILE 100 + HG13 ILE 100 OK 92 95 100 97 2.3-2.5 3.2=70, 232/233=34, 3.2/424=30, ~631=20...(15) QD2 LEU 122 - HG13 ILE 100 far 0 85 0 - 3.8-8.3 QD1 LEU 122 - HG13 ILE 100 far 0 87 0 - 4.3-6.4 QQG VAL 104 - HG13 ILE 100 far 0 92 0 - 4.3-5.7 QD1 ILE 100 - HG13 ILE 400 far 0 99 0 - 8.3-9.6 QD2 LEU 118 - HG13 ILE 100 far 0 63 0 - 8.9-10.3 QG2 ILE 100 - HG13 ILE 400 far 0 95 0 - 9.4-10.8 Violated in 0 structures by 0.00 A. Peak 2722 from c13no.peaks (1.57, 0.88, 12.75 ppm; 2.82 A): 1 out of 5 assignments used, quality = 1.00: HG12 ILE 100 + QD1 ILE 100 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 122 - QD1 ILE 100 far 0 99 0 - 5.4-7.2 QB ALA 63 - QD1 ILE 400 far 0 68 0 - 8.4-9.9 HG12 ILE 100 - QD1 ILE 400 far 0 100 0 - 8.7-9.8 QB ALA 63 - QD1 ILE 100 far 0 68 0 - 9.3-10.8 Violated in 0 structures by 0.00 A. Peak 2723 from c13no.peaks (1.17, 0.88, 12.75 ppm; 2.85 A): 1 out of 2 assignments used, quality = 0.99: HG13 ILE 100 + QD1 ILE 100 OK 99 99 100 100 2.1-2.1 2.1=100 HG13 ILE 100 - QD1 ILE 400 far 0 99 0 - 8.3-9.6 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 1 assignment used, quality = 0.00: QD1 LEU 65 + QD1 ILE 100 far 0 98 0 - 9.7-11.4 Violated in 20 structures by 7.95 A. Peak 2725 from c13no.peaks (2.06, 0.88, 12.75 ppm; 3.24 A): 0 out of 11 assignments used, quality = 0.00: HB3 PRO 58 + QD1 ILE 100 far 10 97 10 - 3.2-6.9 QB GLU 99 + QD1 ILE 100 far 0 85 0 - 4.3-5.1 HB2 GLN 101 + QD1 ILE 100 far 0 99 0 - 4.3-4.6 HB3 PRO 58 + QD1 ILE 400 far 0 97 0 - 5.0-6.1 HG3 GLN 101 + QD1 ILE 100 far 0 96 0 - 5.7-6.8 HB2 GLU 125 + QD1 ILE 400 far 0 99 0 - 7.0-15.3 HB2 GLU 125 + QD1 ILE 100 far 0 99 0 - 7.1-11.7 QB GLN 105 + QD1 ILE 100 far 0 57 0 - 7.9-9.1 QG PRO 126 + QD1 ILE 100 far 0 100 0 - 7.9-12.6 QG PRO 126 + QD1 ILE 400 far 0 100 0 - 9.3-16.2 QB GLU 99 + QD1 ILE 400 far 0 85 0 - 9.5-10.6 Violated in 17 structures by 0.40 A. Peak 2726 from c13no.peaks (2.29, 0.88, 12.75 ppm; 3.39 A): 2 out of 9 assignments used, quality = 0.98: HG2 PRO 97 + QD1 ILE 100 OK 97 97 100 100 2.3-3.0 2.3/2728=63, 2.3/2731=57, 3386/2.1=50, 3385=43...(20) HB VAL 119 + QD1 ILE 100 OK 37 73 78 65 1.6-3.6 3.0/2730=36, ~3953=30, ~3945=16, ~3946=6 QG GLU 125 - QD1 ILE 100 far 0 97 0 - 6.1-11.3 HB VAL 119 - QD1 ILE 400 far 0 73 0 - 6.8-8.8 QG GLU 125 - QD1 ILE 400 far 0 97 0 - 6.9-14.0 HG2 PRO 97 - QD1 ILE 400 far 0 97 0 - 8.2-9.7 QB GLN 107 - QD1 ILE 100 far 0 100 0 - 8.2-10.9 HB2 PRO 126 - QD1 ILE 100 far 0 87 0 - 9.1-15.1 HG3 GLU 114 - QD1 ILE 100 far 0 73 0 - 9.5-11.2 Violated in 0 structures by 0.00 A. Peak 2727 from c13no.peaks (2.59, 0.88, 12.75 ppm; 5.05 A increased from 4.48 A): 1 out of 2 assignments used, quality = 0.97: HB2 PRO 97 + QD1 ILE 100 OK 97 97 100 100 4.3-4.9 3396=97, 3.0/2728=93, 3.0/2731=89, 3395/2.1=81...(19) HB2 PRO 97 - QD1 ILE 400 far 0 97 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 2728 from c13no.peaks (3.24, 0.88, 12.75 ppm; 3.39 A): 1 out of 5 assignments used, quality = 1.00: HD3 PRO 97 + QD1 ILE 100 OK 100 100 100 100 1.7-2.1 1.8/2731=64, 2.3/2726=45, 3327/3472=38, 1614/3.0=36...(21) QD ARG 103 - QD1 ILE 100 far 0 99 0 - 6.0-8.4 QD ARG 124 - QD1 ILE 400 far 0 89 0 - 6.0-12.0 QD ARG 124 - QD1 ILE 100 far 0 89 0 - 7.2-10.2 HD3 PRO 97 - QD1 ILE 400 far 0 100 0 - 7.9-8.8 Violated in 0 structures by 0.00 A. Peak 2729 from c13no.peaks (3.32, 0.88, 12.75 ppm; 4.06 A increased from 3.82 A): 1 out of 2 assignments used, quality = 0.90: QD ARG 123 + QD1 ILE 100 OK 90 100 93 98 2.0-4.5 4026=87, 4.4/3484=30, ~4039=22, 4040/8114=20...(12) QD ARG 123 - QD1 ILE 400 far 5 100 5 - 3.5-5.9 Violated in 3 structures by 0.03 A. Peak 2730 from c13no.peaks (3.50, 0.88, 12.75 ppm; 4.44 A): 1 out of 2 assignments used, quality = 0.84: HA VAL 119 + QD1 ILE 100 OK 84 92 100 91 2.3-3.9 3945/2.1=49, 3948/3472=40, ~3953=40, 3946/3.0=25...(6) HA VAL 119 - QD1 ILE 400 far 0 92 0 - 8.6-10.0 Violated in 0 structures by 0.00 A. Peak 2731 from c13no.peaks (3.82, 0.88, 12.75 ppm; 3.64 A): 1 out of 14 assignments used, quality = 1.00: HD2 PRO 97 + QD1 ILE 100 OK 100 100 100 100 2.6-3.0 1.8/2728=80, 3412=63, 3375/2.1=51, 2.3/2726=51...(19) HD3 PRO 58 - QD1 ILE 400 far 0 100 0 - 4.0-4.6 HA GLU 54 - QD1 ILE 100 far 0 92 0 - 4.9-8.0 HD3 PRO 58 - QD1 ILE 100 far 0 100 0 - 5.7-7.2 HD3 PRO 98 - QD1 ILE 100 far 0 85 0 - 6.8-7.1 HA VAL 104 - QD1 ILE 100 far 0 85 0 - 6.8-8.3 HA GLU 54 - QD1 ILE 400 far 0 92 0 - 6.9-8.4 HA3 GLY 94 - QD1 ILE 100 far 0 63 0 - 7.5-8.1 HD2 PRO 97 - QD1 ILE 400 far 0 100 0 - 7.6-8.4 HD2 PRO 126 - QD1 ILE 100 far 0 99 0 - 8.1-12.3 QA GLY 128 - QD1 ILE 400 far 0 78 0 - 8.5-18.5 QA GLY 128 - QD1 ILE 100 far 0 78 0 - 8.9-14.6 HA GLU 113 - QD1 ILE 100 far 0 87 0 - 9.1-10.6 HD2 PRO 126 - QD1 ILE 400 far 0 99 0 - 9.2-16.6 Violated in 0 structures by 0.00 A. Peak 2732 from c13no.peaks (4.02, 0.88, 12.75 ppm; 4.37 A increased from 3.49 A): 1 out of 2 assignments used, quality = 0.99: HA ILE 100 + QD1 ILE 100 OK 99 99 100 100 4.1-4.2 4.2=100 HA PHE 92 - QD1 ILE 100 far 0 68 0 - 8.8-9.5 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 3.4-3.7 424=93, 3482/1.8=72, 1617/3.2=65, 3.0/233=64...(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 2 assignments used, quality = 1.00: H GLU 76 + HA GLU 76 OK 100 100 100 100 2.7-2.8 3.0=100 H GLU 76 - HA GLU 376 far 0 100 0 - 9.4-10.7 Violated in 0 structures by 0.00 A. Peak 2737 from c13no.peaks (9.83, 2.39, 36.37 ppm; 4.62 A): 1 out of 2 assignments used, quality = 1.00: H GLU 76 + HG2 GLU 76 OK 100 100 100 100 1.6-4.4 1005=97, 1011/1.8=90, 3.0/2748=82, 294/5.0=56...(10) H GLU 76 - HG2 GLU 376 far 0 100 0 - 6.8-8.9 Violated in 0 structures by 0.00 A. Peak 2738 from c13no.peaks (9.83, 1.99, 28.30 ppm; 4.18 A): 1 out of 2 assignments used, quality = 1.00: H GLU 76 + QB GLU 76 OK 100 100 100 100 2.0-2.7 3.1=100 H GLU 76 - QB GLU 376 far 0 100 0 - 7.0-8.8 Violated in 0 structures by 0.00 A. Peak 2740 from c13no.peaks (2.28, 2.28, 36.37 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 76 + HG3 GLU 76 OK 100 100 - 100 QG GLU 125 + QG GLU 125 OK 62 62 - 100 Peak 2741 from c13no.peaks (9.83, 2.28, 36.37 ppm; 4.65 A): 1 out of 2 assignments used, quality = 1.00: H GLU 76 + HG3 GLU 76 OK 100 100 100 100 3.1-4.5 1011=99, 1005/1.8=90, ~2748=57, 294/5.0=56...(11) H GLU 76 - HG3 GLU 376 far 0 100 0 - 7.3-10.2 Violated in 0 structures by 0.00 A. Peak 2743 from c13no.peaks (2.29, 4.19, 58.83 ppm; 4.25 A increased from 3.40 A): 1 out of 2 assignments used, quality = 1.00: HG3 GLU 76 + HA GLU 76 OK 100 100 100 100 2.5-4.2 3.9=100 HG3 GLU 76 - HA GLU 376 far 0 100 0 - 8.4-11.3 Violated in 0 structures by 0.00 A. Peak 2744 from c13no.peaks (2.39, 4.19, 58.83 ppm; 3.71 A increased from 3.50 A): 1 out of 3 assignments used, quality = 0.99: HG2 GLU 76 + HA GLU 76 OK 99 99 100 100 3.0-3.6 2748=99, 1005/3.0=45, ~1011=33, ~2741=28...(7) HG2 GLU 76 - HA GLU 376 far 0 99 0 - 8.1-10.7 HG2 GLU 81 - HA GLU 76 far 0 73 0 - 9.3-12.8 Violated in 1 structures by 0.00 A. Peak 2745 from c13no.peaks (2.29, 1.99, 28.30 ppm; 3.28 A): 1 out of 3 assignments used, quality = 1.00: HG3 GLU 76 + QB GLU 76 OK 100 100 100 100 2.1-2.2 2.5=100 HG3 GLU 76 - QB GLU 376 far 0 100 0 - 6.3-9.8 HG2 PRO 40 - QB GLU 376 far 0 81 0 - 8.6-10.9 Violated in 0 structures by 0.00 A. Peak 2746 from c13no.peaks (2.39, 1.99, 28.30 ppm; 3.47 A): 1 out of 2 assignments used, quality = 0.99: HG2 GLU 76 + QB GLU 76 OK 99 99 100 100 2.2-2.5 2.5=100 HG2 GLU 76 - QB GLU 376 far 0 99 0 - 5.7-9.3 Violated in 0 structures by 0.00 A. Peak 2747 from c13no.peaks (4.20, 2.28, 36.37 ppm; 4.20 A increased from 3.96 A): 1 out of 6 assignments used, quality = 1.00: HA GLU 76 + HG3 GLU 76 OK 100 100 100 100 2.5-4.2 3.9=100 HA LEU 118 - QG GLU 125 far 0 81 0 - 6.7-13.2 HA ARG 103 - QG GLU 125 far 0 71 0 - 7.3-14.4 HA GLU 76 - HG3 GLU 376 far 0 100 0 - 8.4-11.3 HA2 GLY 57 - QG GLU 425 far 0 76 0 - 8.5-15.3 HA3 GLY 39 - HG3 GLU 376 far 0 93 0 - 9.5-13.3 Violated in 3 structures by 0.00 A. Peak 2748 from c13no.peaks (4.20, 2.39, 36.37 ppm; 3.64 A): 1 out of 2 assignments used, quality = 0.99: HA GLU 76 + HG2 GLU 76 OK 99 100 100 99 3.0-3.6 2744=93, 3.0/1005=46, ~1011=31, ~2741=27...(7) HA GLU 76 - HG2 GLU 376 far 0 100 0 - 8.1-10.7 Violated in 1 structures by 0.00 A. Peak 2749 from c13no.peaks (2.39, 2.28, 36.37 ppm; 2.40 A): 1 out of 5 assignments used, quality = 0.99: HG2 GLU 76 + HG3 GLU 76 OK 99 99 100 100 1.8-1.8 1.8=100 HG2 GLU 76 - HG3 GLU 376 far 0 99 0 - 5.7-10.3 HB2 PRO 98 - QG GLU 125 far 0 81 0 - 7.0-18.7 HB2 PRO 58 - QG GLU 425 far 0 83 0 - 9.5-16.8 HB2 PRO 98 - QG GLU 425 far 0 81 0 - 9.8-21.1 Violated in 0 structures by 0.00 A. Peak 2750 from c13no.peaks (2.29, 2.39, 36.37 ppm; 2.40 A): 1 out of 3 assignments used, quality = 1.00: HG3 GLU 76 + HG2 GLU 76 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLU 76 - HG2 GLU 376 far 0 100 0 - 5.7-10.3 HG2 PRO 40 - HG2 GLU 376 far 0 81 0 - 9.6-13.6 Violated in 0 structures by 0.00 A. Peak 2753 from c13no.peaks (0.89, 2.28, 36.37 ppm; 4.25 A increased from 3.58 A): 3 out of 16 assignments used, quality = 0.99: QG2 VAL 77 + HG3 GLU 376 OK 96 100 98 99 1.9-4.3 8159=89, 1731/2.5=62, ~2779=34, 2.1/8200=27...(8) QG1 VAL 77 + HG3 GLU 376 OK 69 93 78 96 2.1-4.6 2.1/8159=65, 2779/1.8=46, ~1731=40, 8200=28...(7) QG1 VAL 77 + HG3 GLU 76 OK 54 93 63 93 3.3-5.1 2779/1.8=45, 2763/5.0=40, 1007/1011=34, 3146/2.5=28...(8) QD2 LEU 122 - QG GLU 125 far 0 60 0 - 4.5-8.9 QG2 VAL 77 - HG3 GLU 76 far 0 100 0 - 5.2-7.3 QG2 ILE 100 - QG GLU 125 far 0 76 0 - 5.2-9.2 QD1 LEU 122 - QG GLU 125 far 0 62 0 - 5.9-9.8 QD1 ILE 100 - QG GLU 125 far 0 78 0 - 6.1-11.3 QG2 ILE 100 - QG GLU 425 far 0 76 0 - 6.7-14.9 QD1 ILE 100 - QG GLU 425 far 0 78 0 - 6.9-14.0 QD2 LEU 118 - QG GLU 125 far 0 50 0 - 7.4-12.9 QQG VAL 104 - QG GLU 125 far 0 68 0 - 7.7-11.1 QD2 LEU 122 - QG GLU 425 far 0 60 0 - 8.0-19.8 QD2 LEU 86 - HG3 GLU 376 far 0 100 0 - 8.3-10.6 QD1 LEU 122 - QG GLU 425 far 0 62 0 - 9.7-19.2 Violated in 0 structures by 0.00 A. Peak 2754 from c13no.peaks (0.89, 2.39, 36.37 ppm; 4.22 A increased from 3.55 A): 3 out of 8 assignments used, quality = 0.98: QG1 VAL 77 + HG2 GLU 376 OK 81 93 93 94 1.8-4.4 ~8159=51, 2779=40, ~1731=40, 8200/1.8=27...(7) QG1 VAL 77 + HG2 GLU 76 OK 73 93 83 94 2.0-4.6 2763/5.0=39, 2779=39, 5.7/2748=34, 1007/1005=33...(9) QG2 VAL 77 + HG2 GLU 376 OK 58 100 60 97 2.5-4.7 8159/1.8=77, 1731/2.5=61, 2.1/2779=40, ~8200=19...(7) QG2 VAL 77 - HG2 GLU 76 far 7 100 8 - 4.3-6.9 QD2 LEU 86 - HG2 GLU 376 far 0 100 0 - 8.0-11.0 QD2 LEU 86 - HG2 GLU 76 far 0 100 0 - 9.8-12.4 Violated in 0 structures by 0.00 A. Peak 2755 from c13no.peaks (7.78, 2.28, 36.37 ppm; 5.50 A increased from 4.74 A): 1 out of 5 assignments used, quality = 0.97: H VAL 77 + HG3 GLU 76 OK 97 100 98 100 4.2-5.5 5.0=100 H VAL 77 - HG3 GLU 376 far 7 100 8 - 5.2-8.3 H ARG 123 - QG GLU 125 far 3 62 5 - 4.9-8.5 H ARG 123 - QG GLU 425 far 0 62 0 - 8.6-19.7 H ALA 117 - QG GLU 125 far 0 54 0 - 9.6-15.9 Violated in 3 structures by 0.01 A. Peak 2756 from c13no.peaks (7.79, 1.99, 28.30 ppm; 4.70 A): 1 out of 2 assignments used, quality = 0.97: H VAL 77 + QB GLU 76 OK 97 97 100 100 3.0-4.0 4.0=100 H VAL 77 - QB GLU 376 far 0 97 0 - 5.3-7.5 Violated in 0 structures by 0.00 A. Peak 2757 from c13no.peaks (7.79, 4.19, 58.83 ppm; 4.06 A): 1 out of 2 assignments used, quality = 0.97: H VAL 77 + HA GLU 76 OK 97 97 100 100 3.0-3.4 3.6=100 H VAL 77 - HA GLU 376 far 0 97 0 - 8.3-9.8 Violated in 0 structures by 0.00 A. Peak 2759 from c13no.peaks (8.03, 2.19, 34.56 ppm; 4.61 A increased from 3.88 A): 1 out of 3 assignments used, quality = 1.00: H ARG 78 + HB VAL 77 OK 100 100 100 100 2.7-4.5 4.4=100 H ARG 78 - HB VAL 377 far 0 100 0 - 7.1-9.2 H LEU 84 - HB VAL 77 far 0 83 0 - 8.4-11.6 Violated in 0 structures by 0.00 A. Peak 2760 from c13no.peaks (6.92, 0.90, 21.81 ppm; 4.98 A): 1 out of 9 assignments used, quality = 1.00: QD PHE 92 + QG1 VAL 88 OK 100 100 100 100 2.4-4.0 150=100, 144/3796=77, 142/2.1=65, 147/2262=58...(19) QD PHE 92 - QG1 VAL 388 far 0 100 0 - 5.2-6.6 HZ PHE 92 - QG1 VAL 88 far 0 62 0 - 6.0-7.6 H PHE 50 - QG1 VAL 88 far 0 70 0 - 6.4-9.1 HE22 GLN 59 - QG1 VAL 388 far 0 99 0 - 6.9-8.7 H LEU 96 - QG1 VAL 88 far 0 91 0 - 7.7-9.8 HZ PHE 92 - QG1 VAL 388 far 0 62 0 - 7.7-9.3 HE22 GLN 59 - QG1 VAL 88 far 0 99 0 - 8.2-10.7 H PHE 50 - QG1 VAL 388 far 0 70 0 - 9.1-10.9 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 2 assignments used, quality = 0.00: QD PHE 47 + QG1 VAL 88 far 0 84 0 - 5.0-7.0 QD PHE 47 + QG1 VAL 388 far 0 84 0 - 6.9-8.8 Violated in 20 structures by 1.10 A. Peak 2762 from c13no.peaks (7.37, 0.90, 21.81 ppm; 5.06 A increased from 4.50 A): 2 out of 13 assignments used, quality = 0.90: QE PHE 47 + QG1 VAL 88 OK 84 99 85 100 3.6-5.3 316/2.1=96, 95/3.2=83, ~88=58, ~3153=55...(12) H GLU 67 + QG1 VAL 388 OK 34 93 38 98 4.1-6.7 210/2767=74, 3.8/3147=60, 4.5/2412=52, 956/6.2=37...(8) H TRP 72 - QG1 VAL 77 far 0 63 0 - 5.9-7.0 H TRP 72 - QG1 VAL 377 far 0 63 0 - 6.1-7.4 QE PHE 47 - QG1 VAL 388 far 0 99 0 - 6.2-8.3 H GLU 67 - QG1 VAL 88 far 0 93 0 - 6.3-7.8 HH2 TRP 72 - QG1 VAL 88 far 0 73 0 - 6.5-7.3 HZ2 TRP 72 - QG1 VAL 88 far 0 98 0 - 7.0-8.1 HH2 TRP 72 - QG1 VAL 388 far 0 73 0 - 8.3-10.2 HH2 TRP 72 - QG1 VAL 77 far 0 73 0 - 9.0-10.3 HZ2 TRP 72 - QG1 VAL 388 far 0 98 0 - 9.5-11.8 HH2 TRP 72 - QG1 VAL 377 far 0 73 0 - 9.5-11.0 HZ2 TRP 72 - QG1 VAL 77 far 0 98 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 2763 from c13no.peaks (7.79, 0.90, 21.81 ppm; 3.75 A): 1 out of 6 assignments used, quality = 0.97: H VAL 77 + QG1 VAL 77 OK 97 97 100 100 1.7-2.3 4.0=82, 2.9/672=71, 1737/2.1=66, 1016/2.1=62...(14) H VAL 77 - QG1 VAL 377 poor 19 97 20 - 3.3-4.8 H GLY 94 - QG1 VAL 88 far 0 88 0 - 5.1-7.3 H ALA 61 - QG1 VAL 88 far 0 100 0 - 5.5-8.2 H ALA 61 - QG1 VAL 388 far 0 100 0 - 5.5-7.8 H GLY 94 - QG1 VAL 388 far 0 88 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 2764 from c13no.peaks (8.04, 0.90, 21.81 ppm; 3.95 A): 1 out of 6 assignments used, quality = 0.87: H ARG 78 + QG1 VAL 77 OK 87 87 100 100 3.0-3.7 4.3=78, 1738/2.1=72, 3.6/672=65, 295/2763=54...(15) H ARG 78 - QG1 VAL 377 far 0 87 0 - 5.1-6.1 H LEU 84 - QG1 VAL 77 far 0 100 0 - 6.8-8.9 H CYS 49 - QG1 VAL 88 far 0 88 0 - 7.8-10.1 H LEU 84 - QG1 VAL 88 far 0 100 0 - 7.9-10.1 H LEU 84 - QG1 VAL 377 far 0 100 0 - 9.0-10.3 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 8 assignments used, quality = 0.70: H LEU 89 + QG1 VAL 88 OK 70 70 100 100 1.5-3.5 4.1=90, 3159/2.1=62, 365/4.0=46, 3813/3777=35...(17) H SER 79 - QG1 VAL 77 far 0 99 0 - 6.0-7.0 H LEU 68 - QG1 VAL 388 far 0 82 0 - 6.1-8.4 H ALA 116 - QG1 VAL 88 far 0 65 0 - 6.3-7.5 H LEU 89 - QG1 VAL 388 far 0 70 0 - 6.7-8.4 H LEU 68 - QG1 VAL 88 far 0 82 0 - 7.1-8.7 H SER 79 - QG1 VAL 377 far 0 99 0 - 7.9-9.6 H ALA 116 - QG1 VAL 388 far 0 65 0 - 9.1-10.9 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 = 0.62: H SER 79 + QG2 VAL 77 OK 62 99 63 100 4.0-6.2 1036=94, 1035/1729=79, 4.6/1738=74, 328/5.7=64...(13) Violated in 7 structures by 0.16 A. Peak 2767 from c13no.peaks (8.66, 0.90, 21.81 ppm; 4.01 A): 1 out of 2 assignments used, quality = 0.29: H ARG 66 + QG1 VAL 388 OK 29 97 30 100 3.2-5.6 945=92, 3.3/3147=48, 946/8282=46, 942/2412=36...(15) H ARG 66 - QG1 VAL 88 far 2 97 3 - 4.0-5.6 Violated in 13 structures by 0.54 A. Peak 2768 from c13no.peaks (8.97, 0.90, 21.81 ppm; 3.95 A increased from 3.71 A): 1 out of 2 assignments used, quality = 0.97: H VAL 88 + QG1 VAL 88 OK 97 97 100 100 2.0-3.9 4.0=98, 3161/2.1=84, 3160/2.1=71, 401/4.1=48...(18) H VAL 88 - QG1 VAL 388 far 0 97 0 - 6.1-7.9 Violated in 0 structures by 0.00 A. Peak 2769 from c13no.peaks (9.15, 0.90, 21.81 ppm; 4.82 A): 1 out of 2 assignments used, quality = 1.00: H PHE 92 + QG1 VAL 88 OK 100 100 100 100 1.5-3.7 1169=99, 1165/2.1=69, 413/1159=68, 4.5/150=62...(16) H PHE 92 - QG1 VAL 388 far 0 100 0 - 6.7-8.4 Violated in 0 structures by 0.00 A. Peak 2770 from c13no.peaks (9.83, 0.90, 21.81 ppm; 4.82 A): 2 out of 2 assignments used, quality = 1.00: H GLU 76 + QG1 VAL 77 OK 100 100 100 100 3.3-3.8 294/2763=77, 1007=68, 296/4.3=53, 6.4/672=40...(11) H GLU 76 + QG1 VAL 377 OK 89 100 98 91 3.3-4.6 ~1731=46, 1005/2779=38, 1007=31, 3.1/3146=30...(8) Violated in 0 structures by 0.00 A. Peak 2771 from c13no.peaks (7.02, 4.42, 62.23 ppm; 4.47 A): 0 out of 0 assignments used, quality = 0.00: Peak 2772 from c13no.peaks (7.79, 4.42, 62.23 ppm; 3.99 A): 1 out of 2 assignments used, quality = 0.97: H VAL 77 + HA VAL 77 OK 97 97 100 100 2.8-2.9 2.9=100 H VAL 77 - HA VAL 377 far 0 97 0 - 7.1-8.8 Violated in 0 structures by 0.00 A. Peak 2773 from c13no.peaks (8.04, 4.42, 62.23 ppm; 4.11 A): 1 out of 2 assignments used, quality = 0.87: H ARG 78 + HA VAL 77 OK 87 87 100 100 3.2-3.5 3.6=100 H ARG 78 - HA VAL 377 far 0 87 0 - 8.5-10.3 Violated in 0 structures by 0.00 A. Peak 2774 from c13no.peaks (7.79, 2.19, 34.56 ppm; 4.06 A increased from 3.82 A): 1 out of 2 assignments used, quality = 0.97: H VAL 77 + HB VAL 77 OK 97 97 100 100 2.6-3.9 4.0=100 H VAL 77 - HB VAL 377 far 0 97 0 - 5.3-7.4 Violated in 0 structures by 0.00 A. Peak 2775 from c13no.peaks (1.78, 2.19, 34.56 ppm; 4.57 A increased from 3.66 A): 2 out of 7 assignments used, quality = 0.61: QE MET 83 + HB VAL 77 OK 43 97 48 93 3.3-5.4 1647/4.4=57, 1645/2776=53, 1018/4.0=22, 1643/8.8=13...(11) HG2 ARG 78 + HB VAL 77 OK 32 90 35 100 2.7-6.8 2817/2.1=68, 1.8/2792=60, ~2786=58, 2.9/2776=57...(11) HB3 ARG 74 - HB VAL 77 lone 13 95 95 15 2.4-4.9 ~8198=14 HB3 ARG 74 - HB VAL 377 poor 6 95 28 23 3.9-5.9 1012/7.6=20, ~8198=3 QE MET 83 - HB VAL 377 far 0 97 0 - 7.2-9.3 HG2 ARG 78 - HB VAL 377 far 0 90 0 - 9.0-13.2 QB LEU 84 - HB VAL 77 far 0 60 0 - 9.5-12.5 Violated in 8 structures by 0.12 A. Peak 2776 from c13no.peaks (1.52, 2.19, 34.56 ppm; 5.01 A increased from 4.22 A): 1 out of 6 assignments used, quality = 1.00: HB3 ARG 78 + HB VAL 77 OK 100 100 100 100 3.4-5.0 1729/2.1=90, 1026/4.4=71, 2.9/2792=63, 1019/4.0=56...(12) HG3 ARG 70 - HB VAL 377 far 0 100 0 - 7.6-11.6 HG3 ARG 70 - HB VAL 77 far 0 100 0 - 8.8-12.2 HB3 ARG 78 - HB VAL 377 far 0 100 0 - 9.0-10.8 HB3 LYS 80 - HB VAL 77 far 0 71 0 - 9.1-11.8 Violated in 0 structures by 0.00 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 9 assignments used, quality = 0.81: HB VAL 77 + QG1 VAL 77 OK 81 81 100 100 2.1-2.1 2.1=100 HB VAL 77 - QG1 VAL 377 far 2 81 3 - 2.4-4.4 HG3 GLU 113 - QG1 VAL 88 far 0 95 0 - 4.3-7.9 HB2 MET 83 - QG1 VAL 77 far 0 99 0 - 6.2-7.5 HG3 PRO 58 - QG1 VAL 388 far 0 88 0 - 7.2-10.5 HG3 GLU 113 - QG1 VAL 388 far 0 95 0 - 7.5-9.8 HB2 MET 83 - QG1 VAL 377 far 0 99 0 - 8.0-8.9 HG3 PRO 58 - QG1 VAL 88 far 0 88 0 - 8.4-11.3 HB2 MET 83 - QG1 VAL 88 far 0 98 0 - 9.2-11.8 Violated in 0 structures by 0.00 A. Peak 2779 from c13no.peaks (2.37, 0.90, 21.81 ppm; 3.10 A): 2 out of 11 assignments used, quality = 0.61: HG2 GLU 76 + QG1 VAL 377 OK 38 85 63 71 1.8-4.4 ~8159=26, ~1731=20, 2.5/3146=15, 2754=12...(8) HG2 GLU 76 + QG1 VAL 77 OK 37 85 63 69 2.0-4.6 1015/2763=23, 2.5/3146=17, 1005/1007=17, 2748/5.7=13...(9) HG2 GLU 67 - QG1 VAL 388 far 0 99 0 - 6.3-9.3 HG3 GLU 60 - QG1 VAL 388 far 0 93 0 - 6.3-10.4 HG3 GLU 60 - QG1 VAL 88 far 0 93 0 - 7.2-12.2 HG2 GLU 85 - QG1 VAL 88 far 0 77 0 - 7.4-9.8 HG2 GLU 114 - QG1 VAL 88 far 0 77 0 - 7.7-9.3 HB2 PRO 58 - QG1 VAL 88 far 0 70 0 - 7.8-10.3 HB2 PRO 58 - QG1 VAL 388 far 0 70 0 - 8.0-10.3 HG2 GLN 101 - QG1 VAL 88 far 0 99 0 - 8.4-10.6 HG2 GLU 67 - QG1 VAL 88 far 0 99 0 - 8.5-10.1 Violated in 6 structures by 0.18 A. Peak 2780 from c13no.peaks (2.60, 1.70, 32.61 ppm; 5.50 A increased from 5.16 A): 1 out of 1 assignment used, quality = 0.85: HG2 MET 83 + HB2 ARG 78 OK 85 97 88 100 3.2-5.7 2823/1.8=82, ~1645=78, ~2953=66, 3.3/277=42...(6) Violated in 4 structures by 0.02 A. Peak 2781 from c13no.peaks (2.76, 1.53, 32.61 ppm; 5.33 A): 1 out of 3 assignments used, quality = 0.97: HD3 ARG 78 + HB3 ARG 78 OK 97 97 100 100 2.3-4.0 3.5=100 QB PRO 40 - HB3 ARG 78 far 0 68 0 - 7.8-10.3 HB3 TRP 72 - HB3 ARG 78 far 0 100 0 - 7.9-10.4 Violated in 0 structures by 0.00 A. Peak 2782 from c13no.peaks (1.71, 1.53, 32.61 ppm; 3.98 A): 1 out of 2 assignments used, quality = 1.00: HB2 ARG 78 + HB3 ARG 78 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2783 from c13no.peaks (2.35, 1.53, 32.61 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 2784 from c13no.peaks (3.06, 1.53, 32.61 ppm; 5.43 A): 1 out of 2 assignments used, quality = 1.00: HD2 ARG 78 + HB3 ARG 78 OK 100 100 100 100 2.1-3.6 3.5=100 HE2 LYS 80 - HB3 ARG 78 far 0 78 0 - 6.0-7.9 Violated in 0 structures by 0.00 A. Peak 2785 from c13no.peaks (4.64, 1.53, 32.61 ppm; 5.24 A): 1 out of 1 assignment used, quality = 0.99: HA ARG 78 + HB3 ARG 78 OK 99 99 100 100 2.9-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2786 from c13no.peaks (0.89, 1.48, 30.22 ppm; 4.26 A): 1 out of 6 assignments used, quality = 0.97: QG2 VAL 77 + HG3 ARG 78 OK 97 97 100 100 2.0-3.8 2817/1.8=71, 1729/2.9=62, 2.1/2792=49, 2802/3.0=48...(12) QG1 VAL 77 - HG3 ARG 78 far 0 99 0 - 4.4-5.9 QG1 VAL 77 - HG3 ARG 378 far 0 99 0 - 5.9-8.5 QG2 VAL 77 - HG3 ARG 378 far 0 97 0 - 7.8-10.8 QD2 LEU 86 - HG3 ARG 78 far 0 99 0 - 8.0-10.1 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 2.1-2.9 3.8=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 2.4-3.6 3.8=100 Violated in 0 structures by 0.00 A. Peak 2790 from c13no.peaks (4.74, 1.77, 30.22 ppm; 4.42 A): 0 out of 2 assignments used, quality = 0.00: HA PRO 97 + HB3 GLU 53 poor 17 56 30 - 3.6-7.3 HA HIS 51 + HB3 GLU 53 far 0 58 0 - 6.7-8.1 Violated in 14 structures by 1.10 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 - 3.7-5.3 HB3 ARG 74 - HG3 ARG 78 far 0 95 0 - 5.0-9.1 HB3 ARG 74 - HG3 ARG 378 far 0 95 0 - 7.3-9.8 Violated in 0 structures by 0.00 A. Peak 2792 from c13no.peaks (2.19, 1.48, 30.22 ppm; 5.30 A): 1 out of 2 assignments used, quality = 0.97: HB VAL 77 + HG3 ARG 78 OK 97 100 98 100 2.9-5.3 2.1/2786=95, 2776/2.9=74, ~2817=71, 4.4/2831=63...(11) HB VAL 77 - HG3 ARG 378 far 0 100 0 - 7.9-12.1 Violated in 4 structures by 0.02 A. Peak 2793 from c13no.peaks (2.76, 1.48, 30.22 ppm; 4.59 A): 1 out of 3 assignments used, quality = 0.97: HD3 ARG 78 + HG3 ARG 78 OK 97 97 100 100 2.2-3.0 3.0=100 QB PRO 40 - HG3 ARG 78 far 0 68 0 - 8.8-11.4 HB3 TRP 72 - HG3 ARG 78 far 0 100 0 - 9.3-12.4 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 - 6.5-10.0 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 2 assignments used, quality = 0.99: HD3 ARG 78 + HD2 ARG 78 OK 99 99 100 100 1.8-1.8 1.8=100 HB3 TRP 72 - HD2 ARG 78 far 0 89 0 - 7.7-13.1 Violated in 0 structures by 0.00 A. Peak 2797 from c13no.peaks (1.78, 2.77, 43.48 ppm; 3.82 A): 2 out of 6 assignments used, quality = 0.93: HG2 ARG 78 + HD3 ARG 78 OK 90 90 100 100 2.2-3.0 3.0=100 QE MET 83 + HD3 ARG 78 OK 22 97 25 92 2.4-5.8 1645/3.5=62, 1642/1.8=51, 1647/2837=28, 277/3.5=18...(9) HB3 ARG 74 - HD3 ARG 78 far 0 95 0 - 5.7-10.1 HB3 ARG 74 - HD3 ARG 378 far 0 95 0 - 8.8-11.1 HG LEU 86 - HD3 ARG 78 far 0 81 0 - 8.9-13.3 HB2 LEU 86 - HD3 ARG 78 far 0 83 0 - 9.7-13.3 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 2.3-3.7 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 3 assignments used, quality = 1.00: HG3 ARG 78 + HD3 ARG 78 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LYS 80 - HD3 ARG 78 far 0 85 0 - 9.4-12.0 Violated in 0 structures by 0.00 A. Peak 2800 from c13no.peaks (1.53, 2.77, 43.48 ppm; 3.98 A): 1 out of 2 assignments used, quality = 1.00: HB3 ARG 78 + HD3 ARG 78 OK 100 100 100 100 2.3-4.0 3.5=100 Violated in 1 structures by 0.00 A. Peak 2801 from c13no.peaks (0.68, 2.77, 43.48 ppm; 4.41 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 86 + HD3 ARG 78 far 0 98 0 - 6.1-9.5 Violated in 20 structures by 3.21 A. Peak 2802 from c13no.peaks (0.89, 2.77, 43.48 ppm; 5.10 A increased from 4.80 A): 1 out of 6 assignments used, quality = 0.88: QG2 VAL 77 + HD3 ARG 78 OK 88 97 90 100 2.2-5.3 2786/3.0=82, 2817/3.0=78, 1729/3.5=73, 1738/2837=52...(11) QG1 VAL 77 - HD3 ARG 78 far 2 99 3 - 5.0-7.4 QG1 VAL 77 - HD3 ARG 378 far 0 99 0 - 7.0-9.6 QD2 LEU 86 - HD3 ARG 78 far 0 99 0 - 7.1-10.6 QG2 VAL 77 - HD3 ARG 378 far 0 97 0 - 8.7-11.9 Violated in 3 structures by 0.03 A. Peak 2803 from c13no.peaks (2.14, 3.06, 43.48 ppm; 4.99 A): 2 out of 24 assignments used, quality = 0.72: QB GLU 67 + HD3 ARG 66 OK 48 48 100 100 1.9-4.3 2235/2.5=81, ~949=49, ~953=45, ~2436=42...(12) QB GLU 67 + HD2 ARG 66 OK 46 46 100 100 1.7-4.2 2235/2.5=81, ~953=45, ~2434=42, ~2456=42...(13) QB GLU 85 - HD2 ARG 366 poor 14 48 30 - 3.6-7.3 QB GLU 85 - HD3 ARG 366 poor 14 50 28 - 3.8-6.6 HB3 GLN 64 - HD3 ARG 66 far 9 70 13 - 4.6-8.2 HB3 GLN 64 - HD2 ARG 66 far 5 68 8 - 4.6-8.1 HG3 MET 83 - HD2 ARG 78 far 5 99 5 - 5.0-7.6 HB2 LEU 68 - HD3 ARG 66 far 0 53 0 - 5.5-10.2 HB2 LEU 68 - HD2 ARG 66 far 0 51 0 - 5.9-9.4 QG GLU 90 - HD3 ARG 366 far 0 70 0 - 6.3-10.7 QG GLU 90 - HD2 ARG 366 far 0 67 0 - 7.1-10.3 QB GLN 71 - HD3 ARG 66 far 0 70 0 - 7.2-10.7 QB GLN 71 - HD2 ARG 66 far 0 68 0 - 7.5-10.9 QB GLU 114 - HD2 ARG 366 far 0 32 0 - 8.1-12.8 HB2 GLU 60 - HD3 ARG 66 far 0 55 0 - 8.1-13.1 HB2 GLU 60 - HD2 ARG 66 far 0 53 0 - 8.1-13.4 HG3 MET 83 - HD2 ARG 366 far 0 66 0 - 8.5-12.8 QB GLU 114 - HD3 ARG 366 far 0 34 0 - 8.6-12.4 HG3 MET 83 - HD3 ARG 366 far 0 69 0 - 8.7-12.4 HB2 LEU 68 - HD3 ARG 366 far 0 53 0 - 8.9-14.2 QB GLU 67 - HD2 ARG 366 far 0 46 0 - 9.1-12.5 QB GLU 67 - HD3 ARG 366 far 0 48 0 - 9.4-12.4 HB2 LEU 68 - HD2 ARG 366 far 0 51 0 - 9.8-14.4 QB GLU 85 - HD2 ARG 78 far 0 81 0 - 10.0-13.7 Violated in 0 structures by 0.00 A. Peak 2804 from c13no.peaks (1.78, 3.06, 43.48 ppm; 3.58 A): 2 out of 21 assignments used, quality = 0.93: HG2 ARG 78 + HD2 ARG 78 OK 90 90 100 100 2.4-3.0 3.0=100 QE MET 83 + HD2 ARG 78 OK 28 97 33 89 3.0-5.0 1645/3.5=56, 1642=41, 1647/2835=24, 277/3.5=16...(9) QB LEU 84 - HD2 ARG 366 poor 13 34 38 - 2.2-6.5 QB LEU 84 - HD3 ARG 366 far 6 35 18 - 2.3-6.1 HG LEU 87 - HD2 ARG 366 far 1 43 3 - 3.6-7.1 HG LEU 87 - HD3 ARG 366 far 0 45 0 - 4.1-7.8 HB3 ARG 74 - HD2 ARG 78 far 0 95 0 - 5.2-9.9 HG LEU 87 - HD2 ARG 66 far 0 43 0 - 5.6-10.2 HG LEU 87 - HD3 ARG 66 far 0 45 0 - 5.9-9.8 HG LEU 86 - HD3 ARG 366 far 0 50 0 - 5.9-9.3 HG LEU 86 - HD2 ARG 366 far 0 48 0 - 6.0-9.5 HB2 LEU 86 - HD3 ARG 366 far 0 52 0 - 6.4-10.1 HB2 LEU 86 - HD2 ARG 366 far 0 50 0 - 6.9-10.0 QB LEU 84 - HD2 ARG 66 far 0 34 0 - 7.6-11.3 QE MET 83 - HD2 ARG 366 far 0 62 0 - 7.7-11.3 QE MET 83 - HD3 ARG 366 far 0 65 0 - 7.7-11.4 QB LEU 84 - HD3 ARG 66 far 0 35 0 - 7.9-11.3 HB3 ARG 74 - HD2 ARG 378 far 0 95 0 - 8.3-11.2 HG LEU 86 - HD2 ARG 78 far 0 81 0 - 8.5-12.7 HB2 LEU 86 - HD2 ARG 78 far 0 83 0 - 9.5-13.2 QB ARG 48 - HD3 ARG 366 far 0 71 0 - 9.7-13.8 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 9 assignments used, quality = 1.00: HG3 ARG 78 + HD2 ARG 78 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 LYS 80 - HD2 ARG 366 far 0 51 0 - 7.8-12.8 HB3 LYS 80 - HD3 ARG 366 far 0 53 0 - 7.9-12.9 HB3 LYS 80 - HD2 ARG 78 far 0 85 0 - 9.1-11.4 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 18 assignments used, quality = 1.00: HB3 ARG 78 + HD2 ARG 78 OK 100 100 100 100 2.1-3.6 3.5=100 QB ALA 63 - HD2 ARG 66 poor 12 54 23 - 3.1-6.3 QB ALA 63 - HD3 ARG 66 far 4 57 8 - 3.2-6.0 HG3 ARG 70 - HD2 ARG 66 far 0 67 0 - 5.3-10.1 HB3 LEU 68 - HD3 ARG 66 far 0 57 0 - 5.6-9.4 HB3 LEU 68 - HD2 ARG 66 far 0 54 0 - 5.8-8.6 HG3 ARG 70 - HD3 ARG 66 far 0 70 0 - 6.0-9.3 HG3 ARG 70 - HD2 ARG 366 far 0 67 0 - 7.0-12.8 QB ALA 63 - HD3 ARG 366 far 0 57 0 - 7.4-10.9 QB ALA 63 - HD2 ARG 366 far 0 54 0 - 7.5-11.4 HG3 ARG 70 - HD3 ARG 366 far 0 70 0 - 7.6-12.7 HB3 LEU 68 - HD3 ARG 366 far 0 57 0 - 9.6-13.5 HG3 ARG 70 - HD2 ARG 378 far 0 100 0 - 9.9-13.4 Violated in 1 structures by 0.00 A. Peak 2807 from c13no.peaks (1.71, 3.06, 43.48 ppm; 3.74 A): 1 out of 12 assignments used, quality = 1.00: HB2 ARG 78 + HD2 ARG 78 OK 100 100 100 100 2.0-3.6 3.5=100 HB3 LEU 87 - HD2 ARG 366 poor 15 56 28 - 2.1-5.5 HB3 LEU 87 - HD3 ARG 366 poor 7 58 45 28 2.1-5.5 4.2/2440=15, ~2427=6, ~2413=5, 6.7/2808=5 HG LEU 89 - HD3 ARG 366 far 2 41 5 - 3.8-8.5 HG LEU 89 - HD2 ARG 366 far 0 39 0 - 4.1-8.7 HB3 LEU 87 - HD2 ARG 66 far 0 56 0 - 5.0-8.6 QB GLN 91 - HD3 ARG 366 far 0 50 0 - 5.5-8.7 HB3 LEU 87 - HD3 ARG 66 far 0 58 0 - 5.7-8.3 QB GLN 91 - HD2 ARG 366 far 0 48 0 - 5.9-9.0 QB GLN 91 - HD2 ARG 66 far 0 48 0 - 7.0-9.7 QB GLN 91 - HD3 ARG 66 far 0 50 0 - 7.4-9.6 Violated in 0 structures by 0.00 A. Peak 2808 from c13no.peaks (0.89, 3.06, 43.48 ppm; 5.02 A increased from 4.47 A): 3 out of 18 assignments used, quality = 0.94: QG2 VAL 77 + HD2 ARG 78 OK 73 97 75 100 2.2-5.5 2786/3.0=80, 2802/1.8=79, 2817/3.0=76, 1729/3.5=71...(13) QG1 VAL 88 + HD3 ARG 366 OK 58 65 90 100 1.7-5.1 2412/2.5=68, 3147/3.2=63, ~3144=54, ~8230=47...(14) QG1 VAL 88 + HD2 ARG 366 OK 47 62 75 100 1.8-6.0 2412/2.5=68, 3147/3.2=63, 2767/940=60, ~3144=54...(14) QD2 LEU 86 - HD2 ARG 366 far 12 66 18 - 4.3-7.3 QD2 LEU 86 - HD3 ARG 366 far 10 69 15 - 4.3-7.4 QG1 VAL 77 - HD2 ARG 78 far 7 99 8 - 5.0-7.2 QG1 VAL 88 - HD2 ARG 66 far 2 62 3 - 4.3-8.2 QG1 VAL 88 - HD3 ARG 66 far 0 65 0 - 5.5-8.1 QD2 LEU 86 - HD2 ARG 78 far 0 99 0 - 6.6-9.5 QG1 VAL 77 - HD2 ARG 378 far 0 99 0 - 6.8-9.0 QD2 LEU 86 - HD2 ARG 66 far 0 66 0 - 7.8-10.3 QG2 VAL 77 - HD2 ARG 378 far 0 97 0 - 8.6-11.5 QD2 LEU 86 - HD3 ARG 66 far 0 69 0 - 8.7-10.8 Violated in 0 structures by 0.00 A. Peak 2809 from c13no.peaks (0.68, 3.06, 43.48 ppm; 4.50 A): 0 out of 8 assignments used, quality = 0.00: QD1 LEU 86 + HD2 ARG 78 far 0 98 0 - 5.6-8.9 QD1 LEU 86 + HD3 ARG 366 far 0 67 0 - 6.7-9.5 QD1 LEU 86 + HD2 ARG 366 far 0 64 0 - 6.9-9.6 Violated in 20 structures by 1.46 A. Peak 2810 from c13no.peaks (4.74, 2.77, 43.48 ppm; 4.25 A): 0 out of 0 assignments used, quality = 0.00: Peak 2812 from c13no.peaks (3.68, 2.77, 43.48 ppm; 5.28 A): 0 out of 2 assignments used, quality = 0.00: HA MET 83 + HD3 ARG 78 far 0 89 0 - 7.2-9.8 HD3 PRO 40 + HD3 ARG 78 far 0 87 0 - 8.6-15.6 Violated in 20 structures by 3.07 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 3 assignments used, quality = 1.00: HG3 ARG 78 + HG2 ARG 78 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LYS 80 - HG2 ARG 78 far 0 85 0 - 9.7-10.8 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 6 assignments used, quality = 1.00: HB3 ARG 78 + HG2 ARG 78 OK 100 100 100 100 2.2-3.0 2.9=100 QB ALA 117 - HB3 GLU 353 far 0 73 0 - 4.9-8.5 HB2 LEU 96 - HB3 GLU 53 far 0 71 0 - 8.2-10.9 QB ALA 63 - HB3 GLU 53 far 0 63 0 - 9.1-11.4 HG3 ARG 70 - HG2 ARG 378 far 0 100 0 - 9.3-12.4 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 2.2-3.0 2.9=100 QG ARG 124 - HB3 GLU 353 far 0 46 0 - 8.8-15.7 Violated in 0 structures by 0.00 A. Peak 2817 from c13no.peaks (0.89, 1.77, 30.22 ppm; 4.49 A increased from 3.99 A): 1 out of 12 assignments used, quality = 0.97: QG2 VAL 77 + HG2 ARG 78 OK 97 97 100 100 2.3-4.5 2786/1.8=83, 1729/2.9=67, 2802/3.0=53, 1738/4.9=47...(13) QG1 VAL 77 - HG2 ARG 78 far 17 99 18 - 4.3-6.8 QG1 VAL 77 - HG2 ARG 378 far 0 99 0 - 6.2-9.5 QD1 ILE 100 - HB3 GLU 53 far 0 65 0 - 7.2-9.2 QD2 LEU 86 - HG2 ARG 78 far 0 99 0 - 7.4-10.2 HB3 LEU 96 - HB3 GLU 53 far 0 50 0 - 7.8-10.8 QD2 LEU 118 - HB3 GLU 353 far 0 60 0 - 8.3-12.0 QG2 VAL 77 - HG2 ARG 378 far 0 97 0 - 8.3-11.8 QG2 ILE 100 - HB3 GLU 53 far 0 77 0 - 8.7-11.5 QQG VAL 104 - HB3 GLU 53 far 0 50 0 - 8.8-11.9 QQG VAL 104 - HB3 GLU 353 far 0 50 0 - 9.9-12.2 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 4 assignments used, quality = 0.97: HD3 ARG 78 + HG2 ARG 78 OK 97 97 100 100 2.2-3.0 3.0=100 QB TYR 52 - HB3 GLU 53 far 0 54 0 - 6.0-6.6 QB PRO 40 - HG2 ARG 78 far 0 68 0 - 7.8-11.0 HB3 TRP 72 - HG2 ARG 78 far 0 100 0 - 8.2-12.3 Violated in 0 structures by 0.00 A. Peak 2819 from c13no.peaks (3.07, 1.77, 30.22 ppm; 4.23 A): 1 out of 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 - 6.7-8.9 Violated in 0 structures by 0.00 A. Peak 2820 from c13no.peaks (1.53, 1.70, 32.61 ppm; 3.98 A): 1 out of 3 assignments used, quality = 1.00: HB3 ARG 78 + HB2 ARG 78 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 ARG 70 - HB2 ARG 378 far 0 100 0 - 8.4-11.6 Violated in 0 structures by 0.00 A. Peak 2821 from c13no.peaks (1.48, 1.70, 32.61 ppm; 4.01 A): 1 out of 3 assignments used, quality = 1.00: HG3 ARG 78 + HB2 ARG 78 OK 100 100 100 100 2.5-3.0 2.9=100 HB3 LYS 80 - HB2 ARG 78 far 0 85 0 - 7.8-8.9 Violated in 0 structures by 0.00 A. Peak 2822 from c13no.peaks (1.78, 1.53, 32.61 ppm; 4.03 A): 2 out of 7 assignments used, quality = 1.00: QE MET 83 + HB3 ARG 78 OK 100 100 100 100 1.7-3.2 1645=100, 1647/1026=52, 1642/3.5=44, 277/1.8=36...(18) HG2 ARG 78 + HB3 ARG 78 OK 99 99 100 100 2.2-3.0 2.9=100 HB3 ARG 74 - HB3 ARG 78 far 0 78 0 - 4.3-7.0 HB3 ARG 74 - HB3 ARG 378 far 0 78 0 - 6.7-8.9 QB LEU 84 - HB3 ARG 78 far 0 83 0 - 8.6-10.4 QE MET 83 - HB3 ARG 378 far 0 100 0 - 9.5-11.6 HB2 LEU 86 - HB3 ARG 78 far 0 97 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 2823 from c13no.peaks (2.60, 1.53, 32.61 ppm; 5.50 A increased from 5.29 A): 1 out of 1 assignment used, quality = 0.88: HG2 MET 83 + HB3 ARG 78 OK 88 97 90 100 3.9-5.7 3.3/1645=99, 2780/1.8=82, 1.8/2953=71, ~277=31 Violated in 3 structures by 0.04 A. Peak 2824 from c13no.peaks (8.03, 1.53, 32.61 ppm; 4.77 A): 1 out of 2 assignments used, quality = 1.00: H ARG 78 + HB3 ARG 78 OK 100 100 100 100 2.8-3.2 4.1=100 H LEU 84 - HB3 ARG 78 far 0 87 0 - 7.0-8.6 Violated in 0 structures by 0.00 A. Peak 2825 from c13no.peaks (8.55, 1.53, 32.61 ppm; 5.09 A): 1 out of 1 assignment used, quality = 0.96: H SER 79 + HB3 ARG 78 OK 96 96 100 100 1.9-3.5 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 3.5-3.9 4.1=100 H LEU 84 - HB2 ARG 78 far 0 87 0 - 7.1-9.3 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 1.4-1.9 4.6=100 Violated in 0 structures by 0.00 A. Peak 2828 from c13no.peaks (7.81, 1.70, 32.61 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 2829 from c13no.peaks (8.03, 1.77, 30.22 ppm; 5.25 A increased from 4.43 A): 1 out of 2 assignments used, quality = 1.00: H ARG 78 + HG2 ARG 78 OK 100 100 100 100 3.3-5.2 4.9=100 H LEU 84 - HG2 ARG 78 far 0 87 0 - 9.1-10.7 Violated in 0 structures by 0.00 A. Peak 2830 from c13no.peaks (8.55, 1.77, 30.22 ppm; 4.48 A): 1 out of 2 assignments used, quality = 0.95: H SER 79 + HG2 ARG 78 OK 95 96 100 100 2.6-4.4 4.9=77, 1035/2.9=77, 328/3.8=68, 2839/3.0=46...(10) H GLU 60 - HB3 GLU 53 far 0 50 0 - 8.1-10.1 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 3.4-4.4 4.9=83, 1026/2.9=81, 1738/2786=58, 2835/3.0=50...(11) H LEU 84 - HG3 ARG 78 far 0 98 0 - 9.4-11.5 Violated in 0 structures by 0.00 A. Peak 2832 from c13no.peaks (7.79, 1.48, 30.22 ppm; 5.50 A): 1 out of 2 assignments used, quality = 0.23: H VAL 77 + HG3 ARG 78 OK 23 93 25 100 4.8-5.7 295/2831=77, 4.0/2786=77, 1019/2.9=73, 4.0/2792=63...(6) H VAL 77 - HG3 ARG 378 far 0 93 0 - 8.1-12.4 Violated in 17 structures by 0.13 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 3.6-4.3 4.9=100 Violated in 0 structures by 0.00 A. Peak 2834 from c13no.peaks (8.43, 1.48, 30.22 ppm; 5.22 A): 0 out of 0 assignments used, quality = 0.00: Peak 2835 from c13no.peaks (8.04, 3.06, 43.48 ppm; 5.47 A): 1 out of 6 assignments used, quality = 0.96: H ARG 78 + HD2 ARG 78 OK 96 96 100 100 4.7-5.5 1026/3.5=87, 2831/3.0=83, 1020=83, 2837/1.8=81...(11) H LEU 84 - HD2 ARG 366 poor 13 64 20 - 5.2-9.0 H LEU 84 - HD3 ARG 366 far 2 67 3 - 5.6-8.8 H LEU 84 - HD2 ARG 78 far 0 98 0 - 8.7-11.3 H CYS 49 - HD3 ARG 66 far 0 65 0 - 9.8-13.5 H CYS 49 - HD2 ARG 66 far 0 62 0 - 9.9-12.8 Violated in 1 structures by 0.00 A. Peak 2836 from c13no.peaks (7.86, 3.06, 43.48 ppm; 5.50 A): 0 out of 9 assignments used, quality = 0.00: H GLU 85 - HD2 ARG 366 poor 8 56 50 28 4.0-7.4 ~2421=14, ~2418=9, 3.0/2422=7 H GLU 85 - HD3 ARG 366 poor 6 58 38 27 4.1-6.7 ~2422=12, 3.0/2421=9, ~2418=9 HE21 GLN 71 - HD2 ARG 66 far 0 66 0 - 6.2-9.8 HE21 GLN 71 - HD3 ARG 66 far 0 68 0 - 6.3-9.7 H GLN 82 - HD2 ARG 78 far 0 99 0 - 7.0-10.5 H GLU 114 - HD2 ARG 366 far 0 37 0 - 7.1-11.8 H GLU 114 - HD3 ARG 366 far 0 39 0 - 7.8-11.3 H GLN 82 - HD2 ARG 366 far 0 66 0 - 8.4-12.2 H GLN 82 - HD3 ARG 366 far 0 68 0 - 8.7-11.5 Violated in 0 structures by 0.00 A. Peak 2837 from c13no.peaks (8.04, 2.77, 43.48 ppm; 5.50 A): 1 out of 2 assignments used, quality = 0.74: H ARG 78 + HD3 ARG 78 OK 74 96 78 100 4.7-5.7 1021=95, 1026/3.5=88, 2831/3.0=84, 2835/1.8=83...(11) H LEU 84 - HD3 ARG 78 far 0 98 0 - 9.1-11.6 Violated in 8 structures by 0.05 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 2.1-5.3 1030=91, 1035/3.5=87, 2830/3.0=86, 2839/1.8=82...(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 1.9-5.1 1035/3.5=87, 2830/3.0=86, 2838/1.8=82, 3.6/273=74...(10) H GLU 60 - HD2 ARG 66 far 0 43 0 - 8.2-13.0 H GLU 60 - HD3 ARG 66 far 0 45 0 - 8.5-13.0 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 - 8.8-10.1 Violated in 0 structures by 0.00 A. Peak 2842 from c13no.peaks (4.00, 4.45, 65.81 ppm; 4.06 A): 1 out of 4 assignments used, quality = 0.99: HB3 SER 79 + HB2 SER 79 OK 99 99 100 100 1.8-1.8 1.8=100 HD2 PRO 75 - HB2 SER 79 far 0 100 0 - 8.3-11.3 HA GLN 71 - HB2 SER 379 far 0 71 0 - 8.9-10.6 HD2 PRO 75 - HB2 SER 379 far 0 100 0 - 9.3-12.8 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 3 assignments used, quality = 0.99: HB3 SER 79 + HA SER 79 OK 99 99 100 100 2.2-3.0 3.0=100 HA GLN 71 - HA SER 379 far 0 71 0 - 7.9-9.3 HD2 PRO 75 - HA SER 79 far 0 100 0 - 8.6-9.7 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 2.9-4.1 4.5=100 Violated in 0 structures by 0.00 A. Peak 2846 from c13no.peaks (8.71, 4.00, 65.81 ppm; 5.50 A increased from 5.42 A): 1 out of 1 assignment used, quality = 0.83: H GLU 81 + HB3 SER 79 OK 83 99 85 98 4.3-5.7 334/332=73, 1049/7.3=40, 1048/7.3=39, 7.4/326=38...(8) Violated in 7 structures by 0.03 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 2.1-3.6 3.7=100 Violated in 0 structures by 0.00 A. Peak 2848 from c13no.peaks (1.17, 1.50, 33.50 ppm; 4.05 A): 1 out of 3 assignments used, quality = 1.00: HG3 LYS 80 + HB3 LYS 80 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2849 from c13no.peaks (0.74, 1.50, 33.50 ppm; 4.84 A): 1 out of 6 assignments used, quality = 0.97: QD1 LEU 84 + HB3 LYS 80 OK 97 100 98 99 1.8-4.8 2860/1.8=84, 2861/3.0=74, 1046/1048=59, 2853/3.3=58 QD1 LEU 87 - HB3 LYS 80 far 0 100 0 - 6.3-10.6 QD1 LEU 87 - HB3 LYS 380 far 0 100 0 - 7.6-11.4 QD2 LEU 89 - HB3 LYS 80 far 0 100 0 - 9.9-13.3 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 380 far 0 90 0 - 8.2-11.7 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 7 assignments used, quality = 0.76: QD LYS 80 + HB3 LYS 80 OK 76 76 100 100 1.9-3.3 3.3=100 HG2 ARG 70 - HB3 LYS 380 far 4 83 5 - 3.6-8.8 QE MET 83 - HB3 LYS 80 far 0 98 0 - 4.1-7.1 QB LEU 84 - HB3 LYS 80 far 0 98 0 - 4.3-7.3 HG2 ARG 78 - HB3 LYS 80 far 0 100 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 2852 from c13no.peaks (1.17, 1.74, 30.87 ppm; 3.63 A): 1 out of 2 assignments used, quality = 1.00: HG3 LYS 80 + QD LYS 80 OK 100 100 100 100 2.1-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 2853 from c13no.peaks (0.74, 1.74, 30.87 ppm; 5.14 A increased from 4.56 A): 1 out of 5 assignments used, quality = 0.89: QD1 LEU 84 + QD LYS 80 OK 89 100 90 99 3.9-5.7 2860/3.3=72, 2849/3.3=69, 2861/284=64, 1046/2896=55 QD1 LEU 87 - QD LYS 80 far 0 100 0 - 7.5-10.6 QD1 LEU 87 - QD LYS 380 far 0 100 0 - 8.5-11.3 QD1 LEU 84 - QD LYS 380 far 0 100 0 - 9.7-13.1 Violated in 2 structures by 0.08 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 HG2 ARG 70 - HG3 LYS 380 far 0 100 0 - 5.4-9.9 QB LEU 84 - HG3 LYS 80 far 0 96 0 - 5.8-8.9 HG2 ARG 78 - HG3 LYS 80 far 0 71 0 - 7.2-11.2 Violated in 0 structures by 0.00 A. Peak 2855 from c13no.peaks (2.99, 1.62, 27.95 ppm; 4.89 A): 1 out of 1 assignment used, quality = 1.00: HE3 LYS 80 + HG2 LYS 80 OK 100 100 100 100 2.1-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 2856 from c13no.peaks (3.08, 1.62, 27.95 ppm; 4.75 A): 1 out of 3 assignments used, quality = 1.00: HE2 LYS 80 + HG2 LYS 80 OK 100 100 100 100 2.0-3.9 3.6=100 HD2 ARG 78 - HG2 LYS 80 far 0 92 0 - 7.8-10.9 HD2 ARG 66 - HG2 LYS 380 far 0 97 0 - 9.9-14.4 Violated in 0 structures by 0.00 A. Peak 2857 from c13no.peaks (3.08, 1.50, 33.50 ppm; 5.21 A): 1 out of 3 assignments used, quality = 1.00: HE2 LYS 80 + HB3 LYS 80 OK 100 100 100 100 3.1-4.5 4.8=100 HD2 ARG 66 - HB3 LYS 380 far 0 97 0 - 7.8-12.8 HD2 ARG 78 - HB3 LYS 80 far 0 92 0 - 9.1-11.4 Violated in 0 structures by 0.00 A. Peak 2858 from c13no.peaks (2.99, 1.50, 33.50 ppm; 5.47 A increased from 5.15 A): 1 out of 1 assignment used, quality = 1.00: HE3 LYS 80 + HB3 LYS 80 OK 100 100 100 100 3.7-5.3 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 3 assignments used, quality = 1.00: HG3 LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.2-2.8 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 5 assignments used, quality = 0.97: QD1 LEU 84 + HB2 LYS 80 OK 97 100 98 100 1.7-4.3 2849/1.8=75, 2861/3.0=70, 2697/2696=68, 3007/2692=55...(7) QD1 LEU 87 - HB2 LYS 80 far 0 100 0 - 5.8-10.5 QD1 LEU 87 - HB2 LYS 380 far 0 100 0 - 7.4-10.1 Violated in 0 structures by 0.00 A. Peak 2861 from c13no.peaks (0.74, 3.79, 61.68 ppm; 4.37 A): 1 out of 6 assignments used, quality = 0.99: QD1 LEU 84 + HA LYS 80 OK 99 100 100 99 1.5-3.4 2860/3.0=58, 2849/3.0=55, 1046/3.6=53, 3025/2904=46...(10) QD1 LEU 87 - HA LYS 80 far 0 100 0 - 5.1-8.8 QD1 LEU 87 - HA LYS 380 far 0 100 0 - 7.6-9.9 QD1 LEU 84 - HA LYS 380 far 0 100 0 - 9.6-11.6 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 2.1-2.4 2.5=100 HG2 ARG 78 - HE3 LYS 80 far 0 71 0 - 6.7-8.5 HG2 ARG 70 - HE3 LYS 380 far 0 100 0 - 6.8-11.1 QB LEU 84 - HE3 LYS 80 far 0 96 0 - 7.4-10.7 Violated in 0 structures by 0.00 A. Peak 2863 from c13no.peaks (1.62, 2.98, 42.52 ppm; 3.86 A): 1 out of 3 assignments used, quality = 1.00: HG2 LYS 80 + HE3 LYS 80 OK 100 100 100 100 2.1-3.5 3.6=100 QB ALA 43 - HE3 LYS 380 far 0 90 0 - 8.9-12.3 Violated in 0 structures by 0.00 A. Peak 2864 from c13no.peaks (1.88, 2.98, 42.52 ppm; 4.80 A increased from 4.27 A): 1 out of 1 assignment used, quality = 1.00: HB2 LYS 80 + HE3 LYS 80 OK 100 100 100 100 2.1-4.8 4.8=100 Violated in 0 structures by 0.00 A. Peak 2865 from c13no.peaks (1.16, 2.98, 42.52 ppm; 4.11 A): 1 out of 2 assignments used, quality = 0.97: HG3 LYS 80 + HE3 LYS 80 OK 97 99 98 100 2.1-4.2 3.6=100 Violated in 3 structures by 0.01 A. Peak 2866 from c13no.peaks (3.08, 2.98, 42.52 ppm; 2.80 A): 1 out of 2 assignments used, quality = 1.00: HE2 LYS 80 + HE3 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 HD2 ARG 78 - HE3 LYS 80 far 0 92 0 - 5.6-9.4 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; 4.75 A increased from 4.22 A): 1 out of 1 assignment used, quality = 1.00: HB2 LYS 80 + HE2 LYS 80 OK 100 100 100 100 2.5-4.7 4.8=97, 1.8/2871=85, 3.0/285=66, 4.0/1039=56...(14) Violated in 0 structures by 0.00 A. Peak 2869 from c13no.peaks (1.75, 3.08, 42.52 ppm; 3.43 A): 1 out of 5 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 - 3.8-6.6 HG2 ARG 70 - HE2 LYS 380 far 0 99 0 - 6.2-10.5 HG2 ARG 78 - HE2 LYS 80 far 0 87 0 - 6.7-8.9 QB LEU 84 - HE2 LYS 80 far 0 100 0 - 7.4-9.9 Violated in 0 structures by 0.00 A. Peak 2870 from c13no.peaks (1.62, 3.08, 42.52 ppm; 3.82 A): 1 out of 2 assignments used, quality = 1.00: HG2 LYS 80 + HE2 LYS 80 OK 100 100 100 100 2.0-3.9 3.6=100 QB ALA 43 - HE2 LYS 380 far 0 90 0 - 9.4-12.3 Violated in 1 structures by 0.00 A. Peak 2871 from c13no.peaks (1.52, 3.08, 42.52 ppm; 4.48 A increased from 4.22 A): 1 out of 3 assignments used, quality = 0.81: HB3 LYS 80 + HE2 LYS 80 OK 81 81 100 100 3.1-4.5 4.8=82, 1.8/2868=72, 3.0/285=59, 4.0/1039=50...(13) HB3 ARG 78 - HE2 LYS 80 far 0 98 0 - 6.0-7.9 HG3 ARG 70 - HE2 LYS 380 far 0 98 0 - 6.4-11.4 Violated in 2 structures by 0.00 A. Peak 2872 from c13no.peaks (1.53, 2.98, 42.52 ppm; 5.41 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 3.7-5.3 4.8=100 HB3 ARG 78 - HE3 LYS 80 far 0 100 0 - 5.9-7.3 HG3 ARG 70 - HE3 LYS 380 far 0 100 0 - 6.7-11.9 Violated in 0 structures by 0.00 A. Peak 2873 from c13no.peaks (2.09, 2.98, 42.52 ppm; 5.32 A increased from 5.01 A): 1 out of 1 assignment used, quality = 0.89: QB PRO 75 + HE3 LYS 80 OK 89 100 95 93 3.9-5.4 2696/4.8=72, 2879/2.5=53, 2874/1.8=49 Violated in 1 structures by 0.01 A. Peak 2874 from c13no.peaks (2.11, 3.08, 42.52 ppm; 5.50 A increased from 5.02 A): 1 out of 3 assignments used, quality = 0.47: QB PRO 75 + HE2 LYS 80 OK 47 81 60 98 4.6-5.8 2879/2.5=88, 2696/4.8=61, 2873/1.8=54 QB GLU 67 - HE2 LYS 380 far 0 96 0 - 8.1-11.4 QB GLU 85 - HE2 LYS 80 far 0 95 0 - 8.3-10.3 Violated in 16 structures by 0.10 A. Peak 2875 from c13no.peaks (1.16, 3.08, 42.52 ppm; 4.05 A): 1 out of 1 assignment used, quality = 0.99: HG3 LYS 80 + HE2 LYS 80 OK 99 99 100 100 2.5-3.8 3.6=100 Violated in 0 structures by 0.00 A. Peak 2876 from c13no.peaks (4.44, 2.98, 42.52 ppm; 4.61 A): 1 out of 3 assignments used, quality = 0.90: HA SER 79 + HE3 LYS 80 OK 90 100 100 90 2.2-3.7 3.6/1037=55, 2877/1.8=46, 4.8/731=40, ~2877=20 HB2 SER 79 - HE3 LYS 80 far 5 100 5 - 4.5-6.3 HA VAL 77 - HE3 LYS 80 far 0 92 0 - 6.5-8.0 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 = 0.99: HA SER 79 + HE2 LYS 80 OK 98 100 100 98 1.9-2.8 2876/1.8=73, 3.6/1039=55, 4.8/285=41, 6.5/2871=28...(9) HB2 SER 79 + HE2 LYS 80 OK 71 100 78 92 3.4-5.3 4.5/1039=45, ~2876=42, 6.2/285=29, 7.3/2871=22...(8) HA VAL 77 - HE2 LYS 80 far 0 78 0 - 7.6-9.7 Violated in 0 structures by 0.00 A. Peak 2878 from c13no.peaks (1.53, 1.74, 30.87 ppm; 3.46 A): 1 out of 5 assignments used, quality = 0.63: HB3 LYS 80 + QD LYS 80 OK 63 63 100 100 1.9-3.3 3.3=100 HG3 ARG 70 - QD LYS 380 far 0 100 0 - 5.3-9.8 HB3 ARG 78 - QD LYS 80 far 0 100 0 - 5.9-8.1 HB3 LEU 68 - QD LYS 380 far 0 97 0 - 9.8-13.4 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 = 0.74: QB PRO 75 + QD LYS 80 OK 74 81 95 96 2.7-4.6 2696/3.3=65, 2874/2.5=54, ~2692=41, 2697/2853=38 QB GLU 67 - QD LYS 380 far 0 96 0 - 6.5-9.7 QB GLU 85 - QD LYS 80 far 0 95 0 - 7.5-9.4 Violated in 4 structures by 0.03 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 78 - QD LYS 80 far 0 78 0 - 6.6-10.1 HD2 ARG 66 - QD LYS 380 far 0 100 0 - 9.4-13.7 Violated in 0 structures by 0.00 A. Peak 2881 from c13no.peaks (2.99, 1.74, 30.87 ppm; 3.80 A): 1 out of 1 assignment used, quality = 1.00: HE3 LYS 80 + QD LYS 80 OK 100 100 100 100 2.1-2.4 2.5=100 Violated in 0 structures by 0.00 A. Peak 2882 from c13no.peaks (2.31, 1.17, 27.95 ppm; 4.71 A): 0 out of 1 assignment used, quality = 0.00: HG3 GLU 76 + HG3 LYS 80 far 0 60 0 - 6.4-12.0 Violated in 20 structures by 4.89 A. Peak 2883 from c13no.peaks (1.62, 1.17, 27.95 ppm; 3.20 A): 1 out of 3 assignments used, quality = 1.00: HG2 LYS 80 + HG3 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 QB ALA 43 - HG3 LYS 380 far 0 90 0 - 6.9-10.5 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 2.2-3.0 3.0=100 HG3 ARG 78 - HG3 LYS 80 far 0 85 0 - 7.3-11.2 Violated in 0 structures by 0.00 A. Peak 2885 from c13no.peaks (1.17, 1.62, 27.95 ppm; 3.50 A): 1 out of 3 assignments used, quality = 1.00: HG3 LYS 80 + HG2 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2886 from c13no.peaks (1.50, 1.87, 33.50 ppm; 3.46 A): 1 out of 5 assignments used, quality = 1.00: HB3 LYS 80 + HB2 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 ARG 78 - HB2 LYS 80 far 0 85 0 - 8.7-10.3 HB3 LEU 68 - HB2 LYS 380 far 0 89 0 - 9.6-12.4 Violated in 0 structures by 0.00 A. Peak 2887 from c13no.peaks (1.62, 1.50, 33.50 ppm; 3.83 A): 1 out of 4 assignments used, quality = 1.00: HG2 LYS 80 + HB3 LYS 80 OK 100 100 100 100 2.5-3.0 3.0=100 QB ALA 43 - HB3 LYS 380 far 0 90 0 - 6.5-9.0 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 3.1-3.7 4.7=95, 1048/1.8=94, 1047/3.0=67, 334/4.0=58...(13) Violated in 0 structures by 0.00 A. Peak 2889 from c13no.peaks (8.71, 1.50, 33.50 ppm; 4.80 A): 1 out of 1 assignment used, quality = 0.99: H GLU 81 + HB3 LYS 80 OK 99 99 100 100 1.7-2.7 4.7=100 Violated in 0 structures by 0.00 A. Peak 2890 from c13no.peaks (7.38, 1.17, 27.95 ppm; 4.21 A): 0 out of 1 assignment used, quality = 0.00: H GLU 67 + HG3 LYS 380 far 0 96 0 - 9.3-13.3 Violated in 20 structures by 7.19 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 380 far 0 89 0 - 8.9-13.0 Violated in 20 structures by 5.95 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 1.8-2.1 1039=96, 1037/1.8=89, 1040/2.5=88, 2.9/285=81...(17) Violated in 0 structures by 0.00 A. Peak 2894 from c13no.peaks (8.70, 3.08, 42.52 ppm; 5.50 A): 1 out of 1 assignment used, quality = 1.00: H GLU 81 + HE2 LYS 80 OK 100 100 100 100 3.0-4.4 2896/2.5=81, 1044=81, 1047/3.6=80, 3.6/285=75...(11) Violated in 0 structures by 0.00 A. Peak 2895 from c13no.peaks (9.09, 2.98, 42.52 ppm; 5.50 A): 1 out of 1 assignment used, quality = 1.00: H LYS 80 + HE3 LYS 80 OK 100 100 100 100 2.3-3.8 1037=99, 1039/1.8=96, 1040/2.5=93, 3.6/2876=77...(11) Violated in 0 structures by 0.00 A. Peak 2896 from c13no.peaks (8.71, 1.74, 30.87 ppm; 4.90 A): 1 out of 1 assignment used, quality = 0.99: H GLU 81 + QD LYS 80 OK 99 99 100 100 2.0-4.3 1049/3.3=81, 1047/2.5=81, 1048/3.3=80, 5.3=79...(14) Violated in 0 structures by 0.00 A. Peak 2897 from c13no.peaks (9.09, 1.74, 30.87 ppm; 5.35 A): 1 out of 1 assignment used, quality = 1.00: H LYS 80 + QD LYS 80 OK 100 100 100 100 2.1-3.5 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 2.6-3.6 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 2.9-3.7 4.0=100 Violated in 0 structures by 0.00 A. Peak 2900 from c13no.peaks (8.71, 3.79, 61.68 ppm; 4.83 A): 1 out of 1 assignment used, quality = 0.99: H GLU 81 + HA LYS 80 OK 99 99 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 2901 from c13no.peaks (9.09, 3.79, 61.68 ppm; 5.28 A): 1 out of 1 assignment used, quality = 1.00: H LYS 80 + HA LYS 80 OK 100 100 100 100 2.8-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 2903 from c13no.peaks (8.25, 3.79, 61.68 ppm; 4.89 A): 1 out of 1 assignment used, quality = 0.97: H MET 83 + HA LYS 80 OK 97 97 100 100 2.9-4.2 1648/8127=67, 350/3.6=64, 347/2905=60, 1074/2861=57...(9) Violated in 0 structures by 0.00 A. Peak 2904 from c13no.peaks (8.05, 3.79, 61.68 ppm; 5.18 A): 1 out of 2 assignments used, quality = 0.99: H LEU 84 + HA LYS 80 OK 99 99 100 100 2.7-4.9 3025/2861=77, 353/2903=68, 337/3.6=52, 6.2/8127=51...(10) H ARG 78 - HA LYS 80 far 3 65 5 - 5.0-5.9 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 3 assignments used, quality = 0.97: H GLN 82 + HA LYS 80 OK 97 99 98 100 3.5-4.7 335/3.6=83, 1060/3.0=70, 1061/3.7=68, 347/2903=64...(15) H GLU 85 - HA LYS 80 far 5 90 5 - 4.7-7.0 HE21 GLN 71 - HA LYS 380 far 0 99 0 - 6.3-8.1 Violated in 0 structures by 0.00 A. Peak 2906 from c13no.peaks (3.85, 2.42, 37.34 ppm; 3.85 A increased from 3.63 A): 1 out of 3 assignments used, quality = 0.93: HA GLU 81 + HG2 GLU 81 OK 93 96 98 100 3.6-3.9 3.8=100 HA GLU 81 - HG2 GLU 85 far 0 58 0 - 4.0-6.3 HA2 GLY 110 - HG2 GLU 85 far 0 37 0 - 9.6-13.1 Violated in 1 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 = 0.91: HA GLU 81 + HG3 GLU 81 OK 91 96 95 100 3.6-4.0 3.8=100 Violated in 3 structures by 0.01 A. Peak 2911 from c13no.peaks (7.85, 2.42, 37.34 ppm; 3.58 A): 2 out of 6 assignments used, quality = 0.96: H GLN 82 + HG2 GLU 81 OK 93 100 98 96 2.0-3.5 1058/1.8=65, 335/1052=46, 1062/2.9=42, 5.0=37...(8) H GLU 85 + HG2 GLU 85 OK 48 49 100 98 1.8-2.9 1085=85, 3037/1.8=64, ~1389=31, ~325=27...(10) H GLN 82 - HG2 GLU 85 far 0 65 0 - 3.9-5.4 H GLU 85 - HG2 GLU 81 far 0 85 0 - 5.2-7.5 HE21 GLN 71 - HG2 GLU 385 far 0 61 0 - 7.4-11.1 HE21 GLN 71 - HG2 GLU 381 far 0 97 0 - 7.4-9.8 Violated in 0 structures by 0.00 A. Peak 2912 from c13no.peaks (8.71, 2.42, 37.34 ppm; 4.15 A): 1 out of 2 assignments used, quality = 1.00: H GLU 81 + HG2 GLU 81 OK 100 100 100 100 1.9-3.8 1052=98, 1051/1.8=88, 1050/2.9=70, 2920/2.9=68...(11) H GLU 81 - HG2 GLU 85 far 0 65 0 - 5.8-7.4 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 2.3-3.6 1052/1.8=91, 1051=83, 1050/2.9=75, 2920/2.9=72...(11) Violated in 0 structures by 0.00 A. Peak 2914 from c13no.peaks (7.85, 2.22, 37.34 ppm; 4.19 A): 1 out of 3 assignments used, quality = 1.00: H GLN 82 + HG3 GLU 81 OK 100 100 100 100 1.9-3.8 1058=99, 2911/1.8=59, 1062/2.9=59, 335/2913=53...(10) H GLU 85 - HG3 GLU 81 far 0 85 0 - 4.6-6.9 HE21 GLN 71 - HG3 GLU 381 far 0 97 0 - 8.4-10.6 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 2.7-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2916 from c13no.peaks (7.86, 3.83, 61.06 ppm; 4.13 A): 2 out of 3 assignments used, quality = 0.97: H GLN 82 + HA GLU 81 OK 95 95 100 100 3.3-3.5 3.6=100 H GLU 85 + HA GLU 81 OK 49 97 70 72 2.1-4.7 355/2917=42, 356/2918=32, 385/5.4=30 HE21 GLN 71 - HA GLU 381 far 0 100 0 - 5.1-7.3 Violated in 0 structures by 0.00 A. Peak 2917 from c13no.peaks (8.05, 3.83, 61.06 ppm; 4.96 A increased from 4.17 A): 1 out of 2 assignments used, quality = 0.85: H LEU 84 + HA GLU 81 OK 85 100 90 95 2.9-5.1 353/2918=60, 337/3.0=57, 2904/5.4=40, 355/2916=25...(6) H ARG 78 - HA GLU 81 far 0 83 0 - 9.0-10.5 Violated in 3 structures by 0.03 A. Peak 2918 from c13no.peaks (8.26, 3.83, 61.06 ppm; 5.11 A): 1 out of 1 assignment used, quality = 0.90: H MET 83 + HA GLU 81 OK 90 90 100 100 3.5-4.4 338/3.6=82, 336/3.0=75, 353/2917=66, 2903/5.4=46...(6) Violated in 0 structures by 0.00 A. Peak 2919 from c13no.peaks (7.85, 1.94, 29.28 ppm; 4.12 A increased from 3.87 A): 2 out of 7 assignments used, quality = 0.71: H GLN 82 + HB3 GLU 81 OK 59 100 60 99 3.9-4.4 4.6=71, 1058/2.9=66, 335/2920=59, 2911/2.9=47...(10) H GLU 114 + HB3 GLU 113 OK 28 28 100 100 2.2-4.1 4.2=92, 2922/1.8=87, 3817/3.0=45, 536/4.0=44...(11) H GLU 85 - HB3 GLU 81 far 2 85 3 - 4.1-7.0 HE21 GLN 71 - HB3 GLU 381 far 0 97 0 - 5.5-8.1 H LEU 118 - HB3 GLU 113 far 0 33 0 - 6.9-8.8 H GLN 82 - HB2 ARG 74 far 0 85 0 - 9.4-11.4 H GLU 85 - HB2 ARG 74 far 0 67 0 - 9.9-12.0 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 2.4-2.7 4.0=88, 1050/1.8=78, 1051/2.9=61, 1052/2.9=60...(11) 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 3.6-3.6 4.0=87, 2920/1.8=74, 1051/2.9=61, 1052/2.9=60...(11) Violated in 0 structures by 0.00 A. Peak 2922 from c13no.peaks (7.85, 2.01, 29.28 ppm; 3.63 A): 1 out of 8 assignments used, quality = 0.41: H GLU 114 + HB2 GLU 113 OK 41 42 100 97 2.0-3.4 4.2=63, 3826/1.8=63, 536/4.0=34, 3817/3.0=34...(12) H GLN 82 - HB2 GLU 81 far 10 100 10 - 3.2-4.2 H GLU 85 - HB2 GLU 81 far 2 85 3 - 3.2-6.4 H GLU 114 - HB3 GLU 360 far 0 68 0 - 4.1-7.6 H LEU 118 - HB3 GLU 360 far 0 77 0 - 5.4-8.4 HE21 GLN 71 - HB2 GLU 381 far 0 97 0 - 6.7-9.3 H LEU 118 - HB2 GLU 113 far 0 49 0 - 7.4-8.7 H GLU 85 - HB2 GLU 113 far 0 50 0 - 9.8-12.9 Violated in 0 structures by 0.00 A. Peak 2923 from c13no.peaks (6.35, 2.44, 34.75 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 2924 from c13no.peaks (5.04, 2.00, 29.65 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 2925 from c13no.peaks (4.89, 3.95, 58.89 ppm; 5.50 A): 1 out of 1 assignment used, quality = 0.58: HA TRP 72 + HA GLN 71 OK 58 58 100 100 4.3-4.3 5.4=100 Violated in 0 structures by 0.00 A. Peak 2928 from c13no.peaks (8.33, 2.44, 34.75 ppm; 3.72 A): 1 out of 5 assignments used, quality = 0.84: H GLN 71 + HG3 GLN 71 OK 84 84 100 100 1.8-3.2 272=83, 2624/1.8=71, 275/2.5=64, ~1355=35...(8) H ARG 74 - HG3 GLN 71 far 0 75 0 - 7.0-8.6 H ARG 74 - QG GLN 82 far 0 76 0 - 8.0-12.1 H ARG 74 - HG3 GLN 371 far 0 75 0 - 9.2-12.0 H GLN 71 - QG GLN 382 far 0 85 0 - 9.4-11.5 Violated in 0 structures by 0.00 A. Peak 2930 from c13no.peaks (7.86, 3.95, 58.89 ppm; 3.73 A): 1 out of 8 assignments used, quality = 0.92: H GLN 82 + HA GLN 82 OK 92 92 100 100 2.7-2.9 3.0=100 H GLU 85 - HA GLN 82 far 0 99 0 - 4.0-4.7 HE21 GLN 71 - HA GLN 71 far 0 59 0 - 5.2-5.8 H GLU 85 - HA LEU 89 far 0 79 0 - 7.3-8.9 H GLN 82 - HA GLN 371 far 0 49 0 - 7.7-9.3 H GLU 85 - HA GLN 371 far 0 56 0 - 7.8-9.3 H ALA 43 - HA GLN 71 far 0 58 0 - 8.3-9.5 HE21 GLN 71 - HA GLN 382 far 0 100 0 - 8.9-11.7 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 8 assignments used, quality = 0.99: HE21 GLN 71 + HG3 GLN 71 OK 98 98 100 100 2.2-3.3 3.5=100 H GLN 82 + QG GLN 82 OK 73 76 100 96 2.1-3.3 3.0/1348=67, 1056=61, 347/4.3=41, 335/7.1=14...(8) H ALA 43 - HG3 GLN 71 far 0 93 0 - 5.1-8.9 H GLU 85 - QG GLN 82 far 0 100 0 - 5.4-6.6 H GLU 85 - HG3 GLN 371 far 0 100 0 - 6.7-10.9 H GLN 82 - HG3 GLN 371 far 0 75 0 - 7.4-11.4 H ALA 42 - HG3 GLN 71 far 0 100 0 - 7.4-11.6 HE21 GLN 71 - QG GLN 382 far 0 98 0 - 9.3-11.1 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 2 assignments used, quality = 0.00: H SER 79 + HA GLN 82 far 0 100 0 - 7.1-8.5 H SER 79 + HA GLN 371 far 0 59 0 - 8.9-10.3 Violated in 20 structures by 3.65 A. Peak 2934 from c13no.peaks (8.55, 2.44, 34.75 ppm; 4.29 A): 0 out of 1 assignment used, quality = 0.00: H SER 79 + QG GLN 82 far 7 100 8 - 3.6-7.6 Violated in 19 structures by 1.33 A. Peak 2935 from c13no.peaks (9.16, 3.95, 58.89 ppm; 5.08 A): 1 out of 1 assignment used, quality = 0.81: H PHE 92 + HA LEU 89 OK 81 82 100 100 3.8-4.8 4.0/1386=62, 406/3.6=61, 1169/5.8=45, 3158/5.4=41...(10) 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): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 73 + QE MET 83 far 12 100 13 - 3.5-4.9 QD2 LEU 73 + QE MET 383 far 0 100 0 - 5.2-7.1 Violated in 18 structures by 0.52 A. Peak 2938 from c13no.peaks (-0.65, 1.76, 41.15 ppm; 4.85 A increased from 4.08 A): 2 out of 2 assignments used, quality = 0.92: QD2 LEU 73 + QB LEU 84 OK 87 95 93 100 2.2-5.0 3067/2.3=83, 1082/3.1=57, ~8279=48, 1102/3011=44...(17) QD2 LEU 73 + QB LEU 384 OK 35 95 40 93 4.1-6.2 ~8312=77, 3134/3114=24, 8186/3117=23, 2941/2.5=22...(8) Violated in 0 structures by 0.00 A. Peak 2939 from c13no.peaks (0.27, 1.76, 41.15 ppm; 4.38 A): 0 out of 6 assignments used, quality = 0.00: QD1 LEU 73 + QB LEU 84 far 7 99 8 - 4.2-6.5 QD1 LEU 73 + QB LEU 384 far 2 99 3 - 4.0-6.0 QD2 LEU 62 + QB LEU 84 far 0 96 0 - 7.1-9.8 QD2 LEU 62 + QB LEU 384 far 0 96 0 - 7.5-10.4 Violated in 12 structures by 0.14 A. Peak 2940 from c13no.peaks (0.27, 3.76, 59.70 ppm; 5.04 A increased from 4.48 A): 2 out of 6 assignments used, quality = 0.90: QD1 LEU 73 + HA LEU 84 OK 87 99 88 100 4.0-5.5 8279=71, 3115/3123=60, 1081/3.0=48, 3125/3128=45...(14) QD1 LEU 73 + HA LEU 384 OK 29 99 30 97 4.7-6.3 8280/3124=76, 8278/3128=70, 2.1/2941=25, 1923=20...(6) ?HB3 LEU 73 - HA LEU 84 poor 20 39 53 97 3.5-5.8 2972/5.3=67, 1103/3017=65, 3115/3123=19, 2955/6.3=18...(9) QD2 LEU 62 - HA LEU 84 far 0 96 0 - 7.9-10.8 QD2 LEU 62 - HA LEU 384 far 0 96 0 - 8.6-11.9 Violated in 0 structures by 0.00 A. Peak 2941 from c13no.peaks (-0.65, 3.76, 59.70 ppm; 5.36 A): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 73 + HA LEU 84 OK 99 99 100 100 1.5-3.6 3067/4.0=76, 1082/3.0=70, 2.1/8279=61, 2938/2.5=58...(16) QD2 LEU 73 + HA LEU 384 OK 56 99 60 94 4.3-6.3 8186/3123=72, 3134/3124=42, 3132/3128=26, 2938/2.5=23...(7) Violated in 0 structures by 0.00 A. Peak 2943 from c13no.peaks (2.22, 2.60, 31.51 ppm; 3.37 A): 1 out of 3 assignments used, quality = 1.00: HB2 MET 83 + HG2 MET 83 OK 100 100 100 100 2.2-3.0 2.9=100 HG3 GLU 81 - HG2 MET 83 far 0 100 0 - 5.8-8.8 HG3 GLU 67 - HG2 MET 383 far 0 57 0 - 9.4-12.5 Violated in 0 structures by 0.00 A. Peak 2944 from c13no.peaks (2.15, 2.60, 31.51 ppm; 3.06 A): 1 out of 6 assignments used, quality = 1.00: HG3 MET 83 + HG2 MET 83 OK 100 100 100 100 1.8-1.8 1.8=100 QB GLU 85 - HG2 MET 83 far 0 65 0 - 6.3-8.2 QB GLN 71 - HG2 MET 383 far 0 98 0 - 6.3-10.2 QB GLU 67 - HG2 MET 383 far 0 63 0 - 7.7-9.8 QG GLU 90 - HG2 MET 83 far 0 97 0 - 7.8-13.1 QB GLN 71 - HG2 MET 83 far 0 98 0 - 9.4-12.3 Violated in 0 structures by 0.00 A. Peak 2945 from c13no.peaks (1.66, 2.60, 31.51 ppm; 3.87 A): 1 out of 4 assignments used, quality = 1.00: HB3 MET 83 + HG2 MET 83 OK 100 100 100 100 2.2-2.9 2.9=100 ?HB3 LEU 73 - HG2 MET 83 far 6 40 15 - 3.4-6.4 HB3 LEU 87 - HG2 MET 83 far 0 63 0 - 8.0-10.2 Violated in 0 structures by 0.00 A. Peak 2946 from c13no.peaks (1.55, 2.60, 31.51 ppm; 4.19 A): 0 out of 5 assignments used, quality = 0.00: ?HB3 LEU 73 + HG2 MET 83 poor 13 56 23 - 3.4-6.4 HB3 ARG 78 + HG2 MET 83 far 4 85 5 - 3.9-5.7 HG3 ARG 70 + HG2 MET 383 far 0 85 0 - 5.1-8.2 HG3 ARG 70 + HG2 MET 83 far 0 85 0 - 7.7-11.4 Violated in 9 structures by 0.15 A. Peak 2947 from c13no.peaks (1.77, 2.60, 31.51 ppm; 3.70 A): 1 out of 13 assignments used, quality = 1.00: QE MET 83 + HG2 MET 83 OK 100 100 100 100 2.0-3.4 3.3=100 ?HB3 LEU 73 - HG2 MET 83 far 3 26 13 - 3.4-6.4 HB2 LEU 86 - HG2 MET 83 far 0 100 0 - 4.6-8.5 HG2 ARG 70 - HG2 MET 383 far 0 71 0 - 4.7-7.6 HG2 ARG 78 - HG2 MET 83 far 0 100 0 - 5.3-7.6 QD LYS 80 - HG2 MET 83 far 0 63 0 - 5.4-8.8 QB LEU 84 - HG2 MET 83 far 0 93 0 - 5.8-6.9 HB3 ARG 74 - HG2 MET 383 far 0 63 0 - 6.6-11.0 HB3 ARG 74 - HG2 MET 83 far 0 63 0 - 6.8-8.7 HG2 ARG 70 - HG2 MET 83 far 0 71 0 - 8.4-12.7 QB LEU 84 - HG2 MET 383 far 0 93 0 - 9.1-13.0 QE MET 83 - HG2 MET 383 far 0 100 0 - 9.4-11.8 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): 3 out of 7 assignments used, quality = 0.94: QD1 LEU 84 + HG2 MET 83 OK 85 100 85 100 3.7-5.4 3004/2.9=90, 1074/1068=69, 3025/4.9=69, 3067/2949=53...(10) ?HB3 LEU 73 + HG2 MET 83 OK 44 95 63 73 3.4-6.4 2962/2.9=34, 2954/1.8=33, 1932/2949=28, 2968/2.9=16 QD1 LEU 87 + HG2 MET 83 OK 31 100 33 97 4.2-7.8 1933/2961=51, 3097/2983=47, 3123/6.3=44, 3133/2949=31...(11) QD1 LEU 87 - HG2 MET 383 far 0 100 0 - 7.7-10.8 QD1 LEU 84 - HG2 MET 383 far 0 100 0 - 8.5-12.2 QD2 LEU 89 - HG2 MET 83 far 0 100 0 - 10.0-12.0 Violated in 0 structures by 0.00 A. Peak 2949 from c13no.peaks (-0.64, 2.60, 31.51 ppm; 5.50 A increased from 5.23 A): 1 out of 2 assignments used, quality = 0.67: QD2 LEU 73 + HG2 MET 83 OK 67 100 68 100 2.9-6.2 2956/1.8=82, 2964/2.9=82, 2970/2.9=79, ~1635=70...(24) QD2 LEU 73 - HG2 MET 383 far 0 100 0 - 7.0-9.5 Violated in 7 structures by 0.16 A. Peak 2950 from c13no.peaks (2.60, 2.15, 31.51 ppm; 3.47 A): 1 out of 3 assignments used, quality = 1.00: HG2 MET 83 + HG3 MET 83 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 CYS 69 - HG3 MET 83 far 0 100 0 - 7.9-11.2 HD3 ARG 44 - HG3 MET 83 far 0 96 0 - 8.1-11.6 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 9 assignments used, quality = 1.00: QE MET 83 + HG3 MET 83 OK 100 100 100 100 2.0-3.3 3.3=100 HG LEU 86 - HG3 MET 83 far 0 60 0 - 3.8-7.4 HB2 LEU 86 - HG3 MET 83 far 0 96 0 - 5.3-8.7 HB3 ARG 74 - HG3 MET 83 far 0 81 0 - 5.7-9.2 QB LEU 84 - HG3 MET 83 far 0 81 0 - 5.8-7.0 HG2 ARG 78 - HG3 MET 83 far 0 99 0 - 5.8-7.9 HB3 ARG 74 - HG3 MET 383 far 0 81 0 - 6.5-10.4 QE MET 83 - HG3 MET 383 far 0 100 0 - 8.2-12.0 QB LEU 84 - HG3 MET 383 far 0 81 0 - 8.6-12.6 Violated in 0 structures by 0.00 A. Peak 2952 from c13no.peaks (1.66, 2.15, 31.51 ppm; 3.83 A): 1 out of 4 assignments used, quality = 1.00: HB3 MET 83 + HG3 MET 83 OK 100 100 100 100 2.2-2.9 2.9=100 ?HB3 LEU 73 - HG3 MET 83 poor 17 40 43 - 2.9-5.7 HB3 LEU 87 - HG3 MET 83 far 0 63 0 - 7.8-10.1 Violated in 0 structures by 0.00 A. Peak 2953 from c13no.peaks (1.55, 2.15, 31.51 ppm; 5.37 A increased from 4.52 A): 1 out of 5 assignments used, quality = 0.67: HB3 ARG 78 + HG3 MET 83 OK 67 85 80 99 3.9-5.7 1645/3.3=81, 2823/1.8=67, ~2780=62, ~277=30 HG3 ARG 70 - HG3 MET 383 far 4 85 5 - 5.1-7.6 HG3 ARG 70 - HG3 MET 83 far 0 85 0 - 6.7-11.6 Violated in 3 structures by 0.02 A. Peak 2954 from c13no.peaks (0.74, 2.15, 31.51 ppm; 5.36 A increased from 4.77 A): 3 out of 7 assignments used, quality = 0.97: QD1 LEU 84 + HG3 MET 83 OK 82 100 83 100 3.7-6.1 3004/2.9=93, 3025/4.9=72, 1074/2981=63, 3067/2956=56...(11) ?HB3 LEU 73 + HG3 MET 83 OK 69 95 88 83 2.9-5.7 2962/2.9=34, 1918/2955=33, 1932/2956=29, 2948/1.8=27...(6) QD1 LEU 87 + HG3 MET 83 OK 44 100 45 99 3.6-7.4 1933/1898=58, 3097/4.9=49, 3123/6.3=47, 6.9/3056=35...(12) QD1 LEU 87 - HG3 MET 383 far 0 100 0 - 7.1-10.3 QD1 LEU 84 - HG3 MET 383 far 0 100 0 - 7.5-11.5 QD1 LEU 65 - HG3 MET 83 far 0 97 0 - 10.0-13.5 Violated in 0 structures by 0.00 A. Peak 2955 from c13no.peaks (0.28, 2.15, 31.51 ppm; 5.32 A): 2 out of 5 assignments used, quality = 0.80: QD1 LEU 73 + HG3 MET 83 OK 70 100 70 100 3.0-6.0 1635/3.3=95, 2.1/2956=74, 3.1/1898=66, ~2949=58...(23) ?HB3 LEU 73 + HG3 MET 83 OK 33 39 88 96 2.9-5.7 2972/2971=87, 2963/2.9=26, 2969/2.9=22, 1777/2956=15...(9) QD1 LEU 73 - HG3 MET 383 far 8 100 8 - 5.2-7.9 HB3 ARG 44 - HG3 MET 83 far 0 93 0 - 10.0-14.3 Violated in 0 structures by 0.00 A. Peak 2956 from c13no.peaks (-0.64, 2.15, 31.51 ppm; 5.50 A increased from 4.70 A): 1 out of 2 assignments used, quality = 0.72: QD2 LEU 73 + HG3 MET 83 OK 72 100 73 100 2.7-5.8 2949/1.8=82, 2964/2.9=82, 2970/2.9=79, ~1635=70...(25) QD2 LEU 73 - HG3 MET 383 far 0 100 0 - 6.1-9.4 Violated in 6 structures by 0.08 A. Peak 2957 from c13no.peaks (2.22, 1.66, 33.87 ppm; 3.44 A): 1 out of 3 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 - 6.7-9.6 HG3 GLU 67 - HB3 MET 383 far 0 57 0 - 8.0-10.3 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 6 assignments used, quality = 1.00: HG3 MET 83 + HB3 MET 83 OK 100 100 100 100 2.2-2.9 2.9=100 QB GLN 71 - HB3 MET 383 far 0 98 0 - 5.6-8.3 QB GLU 85 - HB3 MET 83 far 0 65 0 - 5.6-7.2 QB GLU 67 - HB3 MET 383 far 0 63 0 - 6.3-8.0 QG GLU 90 - HB3 MET 83 far 0 97 0 - 8.8-12.0 QB GLN 71 - HB3 MET 83 far 0 98 0 - 9.3-11.8 Violated in 0 structures by 0.00 A. Peak 2959 from c13no.peaks (2.60, 1.66, 33.87 ppm; 4.33 A): 1 out of 4 assignments used, quality = 1.00: HG2 MET 83 + HB3 MET 83 OK 100 100 100 100 2.2-2.9 2.9=100 HB2 CYS 69 - HB3 MET 83 far 0 100 0 - 6.4-10.6 HD3 ARG 44 - HB3 MET 83 far 0 96 0 - 8.2-12.4 HB2 CYS 69 - HB3 MET 383 far 0 100 0 - 8.7-11.7 Violated in 0 structures by 0.00 A. Peak 2960 from c13no.peaks (0.98, 1.66, 33.87 ppm; 5.31 A): 2 out of 5 assignments used, quality = 0.98: ?HB3 LEU 73 + HB3 MET 83 OK 97 100 98 100 2.3-5.0 2961/2.9=89, 1898/2.9=88, 1894/2964=85, 1919/2963=64...(6) QD2 LEU 87 + HB3 MET 83 OK 40 93 48 90 4.6-6.3 3124/6.1=46, 3134/2964=35, 3114/6.2=30, 3110/2963=25...(8) QD2 LEU 87 - HB3 MET 383 far 0 93 0 - 6.0-7.7 QD2 LEU 68 - HB3 MET 383 far 0 87 0 - 8.6-11.9 Violated in 0 structures by 0.00 A. Peak 2961 from c13no.peaks (0.98, 2.60, 31.51 ppm; 5.50 A increased from 4.77 A): 1 out of 4 assignments used, quality = 0.70: ?HB3 LEU 73 + HG2 MET 83 OK 70 100 70 100 3.4-6.4 1898/1.8=96, 1894/2949=80, 1897/3.3=69, 2960/2.9=66 QD2 LEU 87 - HG2 MET 83 far 0 93 0 - 5.9-8.4 QD2 LEU 87 - HG2 MET 383 far 0 93 0 - 6.8-9.4 Violated in 7 structures by 0.12 A. Peak 2962 from c13no.peaks (0.74, 1.66, 33.87 ppm; 4.60 A increased from 4.33 A): 3 out of 9 assignments used, quality = 0.96: QD1 LEU 84 + HB3 MET 83 OK 77 100 78 100 1.9-4.9 3004/1.8=94, 3025/4.3=66, 1074/3.8=59, 3067/2964=51...(10) ?HB3 LEU 73 + HB3 MET 83 OK 66 95 90 77 2.3-5.0 1918/2963=33, 1932/2964=28, 2954/2.9=27, 2948/2.9=22 QD1 LEU 87 + HB3 MET 83 OK 45 100 48 95 2.7-6.3 3097/4.3=40, 3123/6.1=36, 3115/2963=32, 3133/2964=31...(11) QD1 LEU 87 - HB3 MET 383 far 0 100 0 - 6.2-8.6 QD1 LEU 84 - HB3 MET 383 far 0 100 0 - 8.0-10.2 QD2 LEU 89 - HB3 MET 83 far 0 100 0 - 9.0-10.9 QD1 LEU 65 - HB3 MET 83 far 0 97 0 - 9.1-11.4 QD1 LEU 65 - HB3 MET 383 far 0 97 0 - 9.5-12.1 Violated in 0 structures by 0.00 A. Peak 2963 from c13no.peaks (0.27, 1.66, 33.87 ppm; 4.69 A): 2 out of 4 assignments used, quality = 0.89: QD1 LEU 73 + HB3 MET 83 OK 84 99 85 100 2.9-5.0 2.1/2964=75, 1635/4.2=71, ~2970=51, 2969/1.8=44...(21) ?HB3 LEU 73 + HB3 MET 83 OK 32 39 90 93 2.3-5.0 2972/3.0=81, 2955/2.9=25, 2969/1.8=21, 1777/2964=15...(7) QD1 LEU 73 - HB3 MET 383 far 0 99 0 - 5.1-6.4 Violated in 0 structures by 0.00 A. Peak 2964 from c13no.peaks (-0.65, 1.66, 33.87 ppm; 4.70 A): 1 out of 2 assignments used, quality = 0.97: QD2 LEU 73 + HB3 MET 83 OK 97 99 98 100 1.6-4.8 2970/1.8=70, 2.1/2963=55, 2949/2.9=51, 2956/2.9=51...(21) QD2 LEU 73 - HB3 MET 383 far 0 99 0 - 5.4-7.5 Violated in 1 structures by 0.00 A. Peak 2965 from c13no.peaks (1.66, 2.22, 33.87 ppm; 3.46 A): 1 out of 5 assignments used, quality = 1.00: HB3 MET 83 + HB2 MET 83 OK 100 100 100 100 1.8-1.8 1.8=100 ?HB3 LEU 73 - HB2 MET 83 poor 9 40 23 - 2.8-5.9 HB3 LEU 87 - HB2 MET 83 far 0 63 0 - 6.5-9.6 HB3 LEU 87 - HB2 MET 383 far 0 63 0 - 9.5-12.8 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 6 assignments used, quality = 1.00: HG3 MET 83 + HB2 MET 83 OK 100 100 100 100 2.2-3.0 2.9=100 QB GLU 85 - HB2 MET 83 far 0 65 0 - 5.7-7.2 QB GLN 71 - HB2 MET 383 far 0 98 0 - 5.8-8.0 QB GLU 67 - HB2 MET 383 far 0 63 0 - 6.3-8.4 QG GLU 90 - HB2 MET 83 far 0 97 0 - 9.2-12.3 QB GLN 71 - HB2 MET 83 far 0 98 0 - 9.4-12.1 Violated in 0 structures by 0.00 A. Peak 2968 from c13no.peaks (0.74, 2.22, 33.87 ppm; 4.48 A): 3 out of 9 assignments used, quality = 1.00: QD1 LEU 84 + HB2 MET 83 OK 100 100 100 100 2.0-3.9 3004=85, 3025/1078=72, 1074/3.8=57, 3067/2970=44...(11) QD1 LEU 87 + HB2 MET 83 OK 31 100 35 90 2.9-7.0 3097/4.3=38, 3123/6.1=34, 3133/2970=27, 3115/2969=25...(10) ?HB3 LEU 73 + HB2 MET 83 OK 26 95 35 79 2.8-5.9 2962/1.8=33, 1918/2969=28, 2954/2.9=26, 1932/2970=25 QD1 LEU 87 - HB2 MET 383 far 0 100 0 - 6.3-9.8 QD1 LEU 84 - HB2 MET 383 far 0 100 0 - 8.2-10.9 QD1 LEU 65 - HB2 MET 83 far 0 97 0 - 9.2-12.0 QD2 LEU 89 - HB2 MET 83 far 0 100 0 - 9.7-11.4 QD1 LEU 65 - HB2 MET 383 far 0 97 0 - 9.9-12.3 Violated in 0 structures by 0.00 A. Peak 2969 from c13no.peaks (0.27, 2.22, 33.87 ppm; 5.50 A increased from 5.07 A): 2 out of 4 assignments used, quality = 0.89: QD1 LEU 73 + HB2 MET 83 OK 84 99 85 100 2.8-6.1 1635/2977=93, 2.1/2970=88, ~2964=73, 2963/1.8=69...(21) ?HB3 LEU 73 + HB2 MET 83 OK 28 39 75 98 2.8-5.9 2972/3.0=94, 2955/2.9=30, 2963/1.8=28, 1081/1078=17...(7) QD1 LEU 73 - HB2 MET 383 far 17 99 18 - 5.0-7.2 Violated in 0 structures by 0.00 A. Peak 2970 from c13no.peaks (-0.64, 2.22, 33.87 ppm; 5.00 A): 1 out of 2 assignments used, quality = 0.97: QD2 LEU 73 + HB2 MET 83 OK 97 100 98 100 2.8-5.0 2964/1.8=85, 3067/3004=59, 2949/2.9=59, 2956/2.9=59...(21) QD2 LEU 73 - HB2 MET 383 far 0 100 0 - 5.2-8.6 Violated in 2 structures by 0.00 A. Peak 2971 from c13no.peaks (2.15, 3.66, 60.59 ppm; 3.60 A): 1 out of 5 assignments used, quality = 0.92: HG3 MET 83 + HA MET 83 OK 92 100 93 99 2.2-3.7 3.8=83, 2981/3.0=38, 3.3/8130=35, 2980/3.6=31...(11) QB GLU 85 - HA MET 83 far 0 65 0 - 4.8-5.8 QB GLU 67 - HA MET 383 far 0 63 0 - 6.2-8.7 QG GLU 90 - HA MET 83 far 0 97 0 - 6.9-10.3 QB GLN 71 - HA MET 383 far 0 98 0 - 8.0-10.2 Violated in 3 structures by 0.02 A. Peak 2972 from c13no.peaks (0.27, 3.66, 60.59 ppm; 5.20 A increased from 4.62 A): 1 out of 4 assignments used, quality = 0.24: ?HB3 LEU 73 + HA MET 83 OK 24 39 90 68 3.9-5.6 2955/2971=27, 2963/3.0=26, 2969/3.0=22, 1081/3.6=16 QD1 LEU 73 - HA MET 83 far 7 99 8 - 4.9-6.8 QD1 LEU 73 - HA MET 383 far 0 99 0 - 7.2-8.5 HB3 ARG 44 - HA MET 83 far 0 81 0 - 9.7-12.0 Violated in 2 structures by 0.02 A. Peak 2973 from c13no.peaks (-0.64, 3.66, 60.59 ppm; 3.99 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 73 + HA MET 83 far 15 100 15 - 3.3-5.2 QD2 LEU 73 + HA MET 383 far 0 100 0 - 7.1-9.4 Violated in 16 structures by 0.60 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 1.09 A. Peak 2975 from c13no.peaks (0.90, 3.66, 60.59 ppm; 4.08 A): 1 out of 6 assignments used, quality = 0.96: QD2 LEU 86 + HA MET 83 OK 96 98 100 98 1.7-3.5 2.1/2976=84, 2.1/3062=73, 1098/382=52, 1090/6.9=19 ?HB3 LEU 73 - HA MET 83 far 15 100 15 - 3.9-5.6 QG2 VAL 77 - HA MET 83 far 0 95 0 - 6.3-9.8 QG1 VAL 77 - HA MET 83 far 0 100 0 - 7.8-9.5 QG1 VAL 88 - HA MET 83 far 0 99 0 - 8.7-10.7 QG1 VAL 77 - HA MET 383 far 0 100 0 - 9.4-11.0 Violated in 0 structures by 0.00 A. Peak 2976 from c13no.peaks (1.78, 3.66, 60.59 ppm; 3.48 A): 1 out of 7 assignments used, quality = 0.21: HG LEU 86 + HA MET 83 OK 21 60 43 84 1.6-5.4 2.1/3062=56, 2.1/2975=52, 5.3/382=24 HB2 LEU 86 - HA MET 83 far 2 96 3 - 3.5-5.4 QE MET 83 - HA MET 83 far 0 100 0 - 3.8-4.8 QB LEU 84 - HA MET 83 far 0 81 0 - 5.3-5.7 HG2 ARG 78 - HA MET 83 far 0 99 0 - 7.1-10.0 HB3 ARG 74 - HA MET 83 far 0 81 0 - 9.1-10.5 HB3 ARG 74 - HA MET 383 far 0 81 0 - 9.7-12.6 Violated in 11 structures by 0.68 A. Peak 2977 from c13no.peaks (1.78, 2.22, 33.87 ppm; 3.66 A): 1 out of 9 assignments used, quality = 1.00: QE MET 83 + HB2 MET 83 OK 100 100 100 100 1.7-3.4 8124=98, 8130/3.0=39, 1648/3.8=33, 8127/2991=29...(8) HG LEU 86 - HB2 MET 83 far 0 60 0 - 3.9-7.8 QB LEU 84 - HB2 MET 83 far 0 81 0 - 4.2-5.3 HB2 LEU 86 - HB2 MET 83 far 0 96 0 - 5.7-8.1 HG2 ARG 78 - HB2 MET 83 far 0 99 0 - 6.6-8.9 HB3 ARG 74 - HB2 MET 83 far 0 81 0 - 7.1-8.5 HB3 ARG 74 - HB2 MET 383 far 0 81 0 - 7.1-9.8 QE MET 83 - HB2 MET 383 far 0 100 0 - 8.4-11.0 QB LEU 84 - HB2 MET 383 far 0 81 0 - 9.0-12.3 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 - 7.8-9.3 Violated in 0 structures by 0.00 A. Peak 2979 from c13no.peaks (8.26, 3.66, 60.59 ppm; 4.01 A): 1 out of 1 assignment used, quality = 0.87: H MET 83 + HA MET 83 OK 87 87 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2980 from c13no.peaks (8.05, 2.15, 31.51 ppm; 4.91 A increased from 4.63 A): 1 out of 2 assignments used, quality = 0.99: H LEU 84 + HG3 MET 83 OK 99 100 100 99 3.4-4.9 4.9=99 H ARG 78 - HG3 MET 83 far 8 85 10 - 4.6-7.0 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 1.7-4.7 1068/1.8=89, 3.0/2971=83, 5.0=78, 1648/3.3=59...(12) Violated in 3 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): 1 out of 3 assignments used, quality = 0.53: H GLN 82 + HG2 MET 83 OK 53 92 60 97 3.7-6.2 347/1068=89, 1056/7.4=36, 7.5/2983=34, 8.1=32 H GLU 85 - HG2 MET 83 far 15 99 15 - 5.5-6.3 HE21 GLN 71 - HG2 MET 383 far 0 100 0 - 8.9-12.2 Violated in 12 structures by 0.25 A. Peak 2983 from c13no.peaks (8.04, 2.60, 31.51 ppm; 4.74 A): 1 out of 2 assignments used, quality = 0.95: H LEU 84 + HG2 MET 83 OK 95 97 98 100 3.5-4.8 4.9=89, 1078/2.9=86, 2985/2.9=75, 2980/1.8=73...(13) H ARG 78 - HG2 MET 83 far 2 97 3 - 4.6-7.3 Violated in 2 structures by 0.00 A. Peak 2984 from c13no.peaks (8.24, 2.60, 31.51 ppm; 4.11 A): 1 out of 1 assignment used, quality = 0.92: H MET 83 + HG2 MET 83 OK 92 100 93 100 2.4-4.2 1068=100, 2981/1.8=60, ~2971=45, 348/4.9=44...(11) Violated in 4 structures by 0.02 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 1.7-3.6 4.3=96, 1078/1.8=91, 353/3.8=61, 2983/2.9=53...(15) H ARG 78 - HB3 MET 83 far 0 97 0 - 5.9-7.9 Violated in 0 structures by 0.00 A. Peak 2986 from c13no.peaks (8.25, 1.66, 33.87 ppm; 4.29 A): 1 out of 1 assignment used, quality = 0.97: H MET 83 + HB3 MET 83 OK 97 97 100 100 2.2-3.7 3.8=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 1.7-3.2 4.3=98, 2985/1.8=75, 348/3.8=64, 3025/3004=53...(16) H ARG 78 - HB2 MET 83 far 0 85 0 - 5.4-7.1 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 2.1-3.6 3.8=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 5 assignments used, quality = 0.90: HA LYS 80 + HB3 MET 83 OK 76 100 78 98 1.8-5.6 8127/4.2=69, 2991/1.8=57, 2903/3.8=50, 2904/4.3=43...(6) HA LEU 84 + HB3 MET 83 OK 60 71 85 99 3.6-4.8 3.0/2985=70, ~1078=57, ~2987=48, 6.1=42...(13) HA ARG 66 - HB3 MET 383 far 0 96 0 - 8.3-10.0 HA ARG 66 - HB3 MET 83 far 0 96 0 - 8.7-10.9 HA LEU 84 - HB3 MET 383 far 0 71 0 - 9.8-11.6 Violated in 0 structures by 0.00 A. Peak 2991 from c13no.peaks (3.79, 2.22, 33.87 ppm; 4.54 A): 2 out of 5 assignments used, quality = 0.94: HA LYS 80 + HB2 MET 83 OK 91 100 93 99 2.1-4.8 8127/8124=79, 2903/3.8=50, 2861/3004=48, 2904/1078=47...(6) HA LEU 84 + HB2 MET 83 OK 35 71 50 100 3.7-5.1 3.0/1078=79, 4.0/3004=53, ~2985=48, 6.1=42...(12) HA ARG 66 - HB2 MET 383 far 0 96 0 - 8.6-10.8 HA ARG 66 - HB2 MET 83 far 0 96 0 - 9.0-12.0 HA LEU 84 - HB2 MET 383 far 0 71 0 - 9.7-12.7 Violated in 0 structures by 0.00 A. Peak 2992 from c13no.peaks (0.74, 1.82, 28.93 ppm; 2.98 A): 1 out of 9 assignments used, quality = 1.00: QD1 LEU 84 + HG LEU 84 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 87 - HG LEU 84 far 0 100 0 - 3.6-6.9 QD1 LEU 87 - HG LEU 384 far 0 100 0 - 5.2-9.0 QD2 LEU 89 - HG LEU 84 far 0 99 0 - 6.9-11.6 QD1 LEU 65 - HG LEU 384 far 0 97 0 - 7.0-10.5 QD1 LEU 84 - HG LEU 384 far 0 100 0 - 8.8-11.5 QD1 LEU 65 - HG LEU 84 far 0 97 0 - 8.9-12.3 Violated in 0 structures by 0.00 A. Peak 2993 from c13no.peaks (0.28, 1.82, 28.93 ppm; 3.89 A): 0 out of 6 assignments used, quality = 0.00: QD1 LEU 73 + HG LEU 384 far 0 100 0 - 4.3-7.5 QD1 LEU 73 + HG LEU 84 far 0 100 0 - 4.7-7.7 QD2 LEU 62 + HG LEU 84 far 0 99 0 - 9.6-12.6 QD2 LEU 62 + HG LEU 384 far 0 99 0 - 9.8-13.7 Violated in 20 structures by 1.21 A. Peak 2994 from c13no.peaks (1.76, 0.74, 25.37 ppm; 2.55 A increased from 2.40 A): 2 out of 13 assignments used, quality = 1.00: QB LEU 84 + QD1 LEU 84 OK 100 100 100 100 1.9-2.6 2.3=100 HG2 ARG 70 + QD1 LEU 384 OK 42 92 68 68 1.4-3.9 3.0/8315=20, 1.8/2572=16, 2574=15, 2.5/2573=12...(12) QE MET 83 - QD1 LEU 84 far 7 93 8 - 2.4-5.1 QD LYS 80 - QD1 LEU 84 far 0 87 0 - 3.9-5.7 HG2 ARG 70 - QD1 LEU 84 far 0 92 0 - 5.9-9.3 QE MET 83 - QD1 LEU 384 far 0 93 0 - 6.2-8.6 HB2 LEU 86 - QD1 LEU 84 far 0 100 0 - 6.7-8.8 HG2 ARG 78 - QD1 LEU 84 far 0 98 0 - 7.3-9.6 QB LEU 84 - QD1 LEU 384 far 0 100 0 - 7.6-9.8 HG LEU 89 - QD1 LEU 84 far 0 63 0 - 7.7-10.9 QD LYS 80 - QD1 LEU 384 far 0 87 0 - 9.7-13.1 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 10 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 - 4.0-6.4 HG LEU 86 - QD1 LEU 84 far 0 90 0 - 4.6-8.7 HB3 ARG 74 - QD1 LEU 84 far 0 73 0 - 4.9-8.0 HB3 ARG 74 - QD1 LEU 384 far 0 73 0 - 5.2-8.0 HG LEU 87 - QD1 LEU 384 far 0 95 0 - 5.8-7.3 HG LEU 86 - QD1 LEU 384 far 0 90 0 - 8.6-11.1 HG3 PRO 112 - QD1 LEU 84 far 0 100 0 - 8.7-11.6 HG LEU 84 - QD1 LEU 384 far 0 100 0 - 8.8-11.5 HG2 GLN 91 - QD1 LEU 384 far 0 90 0 - 9.6-11.5 Violated in 0 structures by 0.00 A. Peak 2996 from c13no.peaks (3.62, 0.74, 25.37 ppm; 3.24 A): 0 out of 2 assignments used, quality = 0.00: HA ARG 70 + QD1 LEU 384 far 0 98 0 - 3.6-4.8 HA ARG 70 + QD1 LEU 84 far 0 98 0 - 4.6-7.3 Violated in 20 structures by 0.93 A. Peak 2997 from c13no.peaks (0.28, 0.74, 25.37 ppm; 2.74 A): 0 out of 6 assignments used, quality = 0.00: QD1 LEU 73 + QD1 LEU 84 far 0 100 0 - 3.0-5.3 QD1 LEU 73 + QD1 LEU 384 far 0 100 0 - 3.6-5.1 QD2 LEU 62 + QD1 LEU 84 far 0 99 0 - 8.7-11.4 QD2 LEU 62 + QD1 LEU 384 far 0 99 0 - 9.1-11.7 Violated in 20 structures by 0.85 A. Peak 2998 from c13no.peaks (0.89, 1.76, 41.15 ppm; 3.74 A): 0 out of 10 assignments used, quality = 0.00: QD2 LEU 86 + QB LEU 84 far 0 100 0 - 3.9-5.1 QG1 VAL 88 + QB LEU 84 far 0 95 0 - 5.3-8.1 QG1 VAL 77 + QB LEU 84 far 0 98 0 - 7.0-9.5 QD2 LEU 86 + QB LEU 384 far 0 100 0 - 7.1-8.1 QG1 VAL 88 + QB LEU 384 far 0 95 0 - 7.3-9.4 QG2 VAL 77 + QB LEU 84 far 0 99 0 - 7.5-11.1 QG1 VAL 77 + QB LEU 384 far 0 98 0 - 8.1-10.4 QG2 VAL 77 + QB LEU 384 far 0 99 0 - 8.7-11.1 Violated in 20 structures by 0.67 A. Peak 2999 from c13no.peaks (1.35, 1.76, 41.15 ppm; 3.32 A): 0 out of 7 assignments used, quality = 0.00: HB3 LEU 89 + QB LEU 84 far 0 89 0 - 5.4-7.6 HB3 LEU 86 + QB LEU 84 far 0 96 0 - 5.9-7.7 HB3 LEU 65 + QB LEU 384 far 0 100 0 - 6.9-8.3 HB3 LEU 65 + QB LEU 84 far 0 100 0 - 8.5-11.6 HB3 LEU 86 + QB LEU 384 far 0 96 0 - 9.7-11.9 Violated in 20 structures by 1.84 A. Peak 3000 from c13no.peaks (2.20, 1.76, 41.15 ppm; 4.10 A): 0 out of 5 assignments used, quality = 0.00: HB2 MET 83 + QB LEU 84 far 2 76 3 - 4.2-5.3 HG3 GLU 81 + QB LEU 84 far 0 76 0 - 6.1-8.0 HG3 GLU 113 + QB LEU 84 far 0 65 0 - 7.6-12.0 HB2 MET 83 + QB LEU 384 far 0 76 0 - 9.0-12.3 HB VAL 77 + QB LEU 84 far 0 99 0 - 9.5-12.5 Violated in 20 structures by 0.80 A. Peak 3001 from c13no.peaks (2.35, 1.76, 41.15 ppm; 4.68 A increased from 4.16 A): 2 out of 5 assignments used, quality = 0.80: HB2 LEU 87 + QB LEU 84 OK 70 81 88 100 2.9-5.8 3131/2.5=52, 3.1/3114=51, 4.0/3011=48, 4.2/3015=42...(16) HG2 GLU 67 + QB LEU 384 OK 31 68 78 59 3.6-5.1 4.1/3008=59 HB VAL 88 - QB LEU 84 far 0 71 0 - 6.0-9.6 HB2 LEU 87 - QB LEU 384 far 0 81 0 - 6.9-9.1 HB VAL 88 - QB LEU 384 far 0 71 0 - 7.7-10.7 Violated in 0 structures by 0.00 A. Peak 3002 from c13no.peaks (2.59, 0.74, 25.37 ppm; 3.84 A): 0 out of 6 assignments used, quality = 0.00: HG2 MET 83 + QD1 LEU 84 far 7 100 8 - 3.7-5.4 HB2 CYS 69 + QD1 LEU 384 far 0 97 0 - 5.4-7.7 HB2 CYS 69 + QD1 LEU 84 far 0 97 0 - 7.2-9.7 HG2 MET 83 + QD1 LEU 384 far 0 100 0 - 8.5-12.2 HD3 ARG 44 + QD1 LEU 84 far 0 87 0 - 8.6-12.7 HD3 ARG 44 + QD1 LEU 384 far 0 87 0 - 9.4-13.0 Violated in 18 structures by 0.76 A. Peak 3003 from c13no.peaks (2.36, 0.74, 25.37 ppm; 3.81 A): 0 out of 3 assignments used, quality = 0.00: HG2 GLU 67 + QD1 LEU 384 far 0 89 0 - 4.8-6.9 HG2 GLU 76 + QD1 LEU 84 far 0 57 0 - 5.4-8.9 HG2 GLU 76 + QD1 LEU 384 far 0 57 0 - 7.6-11.5 Violated in 20 structures by 2.01 A. Peak 3004 from c13no.peaks (2.20, 0.74, 25.37 ppm; 3.83 A increased from 3.40 A): 1 out of 6 assignments used, quality = 0.82: HB2 MET 83 + QD1 LEU 84 OK 82 85 100 97 2.0-3.9 1078/3025=59, 3.8/1074=42, 2968=33, 2970/3067=27...(11) HG3 GLU 81 - QD1 LEU 84 far 0 85 0 - 5.3-7.1 HB VAL 77 - QD1 LEU 84 far 0 97 0 - 6.5-9.7 HB2 MET 83 - QD1 LEU 384 far 0 85 0 - 8.2-10.9 HB VAL 77 - QD1 LEU 384 far 0 97 0 - 8.2-11.1 HG3 GLU 113 - QD1 LEU 84 far 0 76 0 - 9.9-13.9 Violated in 2 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): 0 out of 4 assignments used, quality = 0.00: HB2 CYS 69 + QB LEU 384 poor 17 73 23 - 5.0-6.8 HG2 MET 83 + QB LEU 84 far 0 87 0 - 5.8-6.9 HB2 CYS 69 + QB LEU 84 far 0 73 0 - 6.1-9.6 HG2 MET 83 + QB LEU 384 far 0 87 0 - 9.1-13.0 Violated in 6 structures by 0.05 A. Peak 3006 from c13no.peaks (4.00, 0.74, 25.37 ppm; 4.27 A increased from 3.59 A): 1 out of 5 assignments used, quality = 0.58: HA GLN 71 + QD1 LEU 384 OK 58 68 93 92 2.0-4.5 2.9/8322=69, ~285=23, 4.9/2573=22, 7.6/8315=14...(10) HD2 PRO 75 - QD1 LEU 84 far 5 100 5 - 2.5-6.1 HB3 SER 79 - QD1 LEU 84 far 2 99 3 - 4.0-7.1 HD2 PRO 75 - QD1 LEU 384 far 0 100 0 - 4.6-7.9 HA GLN 71 - QD1 LEU 84 far 0 68 0 - 7.2-10.2 Violated in 4 structures by 0.06 A. Peak 3007 from c13no.peaks (4.34, 0.74, 25.37 ppm; 4.20 A increased from 3.95 A): 1 out of 2 assignments used, quality = 0.88: HA PRO 75 + QD1 LEU 84 OK 88 99 90 99 1.5-4.4 2695=80, 2.2/2697=73, 3.6/2680=50, 2692/2860=40...(9) HA PRO 75 - QD1 LEU 384 far 0 99 0 - 7.8-10.5 Violated in 4 structures by 0.05 A. Peak 3008 from c13no.peaks (4.20, 1.76, 41.15 ppm; 4.19 A): 1 out of 4 assignments used, quality = 0.60: HA GLU 67 + QB LEU 384 OK 60 93 100 64 1.2-2.1 196/8249=35, 220/285=24, 1785/1782=14, 4.1/3001=13 HA LEU 86 - QB LEU 84 far 0 99 0 - 6.5-7.1 HA GLU 76 - QB LEU 84 far 0 100 0 - 8.1-11.1 HA GLU 67 - QB LEU 84 far 0 93 0 - 9.3-11.4 Violated in 0 structures by 0.00 A. Peak 3009 from c13no.peaks (7.20, 1.76, 41.15 ppm; 4.84 A increased from 3.87 A): 1 out of 4 assignments used, quality = 0.92: H LEU 86 + QB LEU 84 OK 92 99 93 100 4.2-4.9 383/2.5=79, 358/3012=77, 361/3.1=68, 363/3011=55...(15) HZ PHE 47 - QB LEU 84 far 0 90 0 - 8.0-10.0 HZ PHE 47 - QB LEU 384 far 0 90 0 - 8.9-10.5 HD1 TRP 72 - QB LEU 384 far 0 85 0 - 9.0-10.5 Violated in 2 structures by 0.01 A. Peak 3011 from c13no.peaks (7.58, 1.76, 41.15 ppm; 5.15 A increased from 4.34 A): 1 out of 2 assignments used, quality = 0.97: H LEU 87 + QB LEU 84 OK 97 97 100 100 3.9-5.0 3017/2.5=84, 357/3012=68, 363/3009=67, 364/3015=56...(13) H LEU 87 - QB LEU 384 far 0 97 0 - 8.4-10.0 Violated in 0 structures by 0.00 A. Peak 3012 from c13no.peaks (7.87, 1.76, 41.15 ppm; 3.74 A): 1 out of 4 assignments used, quality = 1.00: H GLU 85 + QB LEU 84 OK 100 100 100 100 2.4-3.4 1087=93, 354/3.1=63, 3021/2.5=39, 358/3009=35...(13) HE21 GLN 71 - QB LEU 384 poor 19 97 20 - 3.4-5.4 H GLN 82 - QB LEU 84 far 0 73 0 - 4.8-7.0 H ALA 43 - QB LEU 384 far 0 92 0 - 9.4-11.4 Violated in 0 structures by 0.00 A. Peak 3013 from c13no.peaks (8.05, 1.76, 41.15 ppm; 3.23 A): 1 out of 3 assignments used, quality = 1.00: H LEU 84 + QB LEU 84 OK 100 100 100 100 2.5-3.0 3.1=100 H ARG 78 - QB LEU 84 far 0 68 0 - 7.8-10.3 H LEU 84 - QB LEU 384 far 0 100 0 - 9.2-11.5 Violated in 0 structures by 0.00 A. Peak 3014 from c13no.peaks (8.26, 1.76, 41.15 ppm; 5.26 A increased from 4.68 A): 1 out of 1 assignment used, quality = 0.90: H MET 83 + QB LEU 84 OK 90 90 100 100 4.1-5.2 353/3.1=94, 1074/2.3=84, 356/3012=69, 6.2=60...(10) Violated in 0 structures by 0.00 A. Peak 3015 from c13no.peaks (8.97, 1.76, 41.15 ppm; 5.50 A increased from 5.25 A): 1 out of 2 assignments used, quality = 0.42: H VAL 88 + QB LEU 84 OK 42 93 45 99 4.8-6.6 3020/2.5=74, 364/3011=68, 362/3009=51, 3093/3114=50...(6) H VAL 88 - QB LEU 384 far 0 93 0 - 7.8-9.9 Violated in 10 structures by 0.32 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 3.4-4.5 383=86, 358/3.6=84, 3009/2.5=73, 361/3.0=70...(18) HZ PHE 47 - HA LEU 84 far 0 73 0 - 7.4-9.6 HD1 TRP 72 - HA LEU 84 far 0 65 0 - 8.7-11.3 Violated in 0 structures by 0.00 A. Peak 3017 from c13no.peaks (7.59, 3.76, 59.70 ppm; 4.35 A): 1 out of 2 assignments used, quality = 0.85: H LEU 87 + HA LEU 84 OK 85 85 100 100 2.7-3.9 3091/3124=52, 3011/2.5=51, 357/3.6=49, 1104/3123=47...(13) H LEU 87 - HA LEU 384 far 0 85 0 - 9.3-10.2 Violated in 0 structures by 0.00 A. Peak 3018 from c13no.peaks (7.87, 3.76, 59.70 ppm; 4.62 A): 1 out of 3 assignments used, quality = 1.00: H GLU 85 + HA LEU 84 OK 100 100 100 100 3.4-3.5 3.6=100 HE21 GLN 71 - HA LEU 384 far 0 97 0 - 5.9-8.2 H GLN 82 - HA LEU 84 far 0 73 0 - 6.4-7.9 Violated in 0 structures by 0.00 A. Peak 3019 from c13no.peaks (8.05, 3.76, 59.70 ppm; 3.91 A): 1 out of 3 assignments used, quality = 1.00: H LEU 84 + HA LEU 84 OK 100 100 100 100 2.6-2.7 3.0=100 H ARG 78 - HA LEU 84 far 0 68 0 - 8.6-10.7 H LEU 84 - HA LEU 384 far 0 100 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 3020 from c13no.peaks (8.97, 3.76, 59.70 ppm; 5.50 A increased from 5.03 A): 1 out of 2 assignments used, quality = 0.56: H VAL 88 + HA LEU 84 OK 56 93 60 100 4.6-6.0 3015/2.5=74, 3093/3124=74, 3098/3123=72, 364/3017=70...(7) H VAL 88 - HA LEU 384 far 0 93 0 - 9.1-10.4 Violated in 7 structures by 0.13 A. Peak 3021 from c13no.peaks (7.88, 1.82, 28.93 ppm; 4.66 A increased from 4.14 A): 1 out of 3 assignments used, quality = 0.87: H GLU 85 + HG LEU 84 OK 87 97 90 100 2.5-5.1 1087/2.5=90, 354/3022=78, 5.5=59, 3024/2.1=54...(7) HE21 GLN 71 - HG LEU 384 poor 8 85 40 23 3.1-6.2 3024/2.1=23 H ALA 43 - HG LEU 384 far 0 73 0 - 8.9-13.5 Violated in 1 structures by 0.02 A. Peak 3022 from c13no.peaks (8.05, 1.82, 28.93 ppm; 3.56 A): 1 out of 2 assignments used, quality = 0.96: H LEU 84 + HG LEU 84 OK 96 100 100 96 1.3-3.5 3025/2.1=72, 354/3021=32, 5.3=31, 3.0/317=28...(13) H ARG 78 - HG LEU 84 far 0 68 0 - 6.8-10.8 Violated in 1 structures by 0.00 A. Peak 3023 from c13no.peaks (7.20, 0.74, 25.37 ppm; 4.57 A): 0 out of 6 assignments used, quality = 0.00: H LEU 86 + QD1 LEU 84 far 7 93 8 - 4.3-6.2 HD1 TRP 72 + QD1 LEU 384 far 0 65 0 - 7.6-10.4 HD1 TRP 72 + QD1 LEU 84 far 0 65 0 - 7.9-11.6 HZ PHE 47 + QD1 LEU 84 far 0 73 0 - 9.0-10.9 HZ PHE 47 + QD1 LEU 384 far 0 73 0 - 9.1-11.4 H LEU 86 + QD1 LEU 384 far 0 93 0 - 9.9-11.8 Violated in 20 structures by 0.67 A. Peak 3024 from c13no.peaks (7.88, 0.74, 25.37 ppm; 4.58 A increased from 4.08 A): 2 out of 3 assignments used, quality = 0.94: H GLU 85 + QD1 LEU 84 OK 90 97 93 100 3.0-4.7 1087/2.3=91, 354/3025=80, 5.2=68, 3021/2.1=67...(14) HE21 GLN 71 + QD1 LEU 384 OK 38 85 70 64 2.2-5.5 5.5/3006=40, 6.6/8322=31, 8.5/2573=8, 3021/2.1=6 H ALA 43 - QD1 LEU 384 far 0 73 0 - 8.0-10.9 Violated in 1 structures by 0.00 A. Peak 3025 from c13no.peaks (8.05, 0.74, 25.37 ppm; 3.34 A): 1 out of 4 assignments used, quality = 0.99: H LEU 84 + QD1 LEU 84 OK 99 100 100 99 0.9-3.0 1080=76, 3022/2.1=60, 1078/3004=39, 348/1074=35...(15) H ARG 78 - QD1 LEU 84 far 0 68 0 - 4.6-7.1 H LEU 84 - QD1 LEU 384 far 0 100 0 - 8.8-10.7 H ARG 78 - QD1 LEU 384 far 0 68 0 - 9.4-11.9 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 4 assignments used, quality = 0.79: H GLN 71 + QD1 LEU 384 OK 79 93 88 97 1.6-4.3 2.9/3006=61, 277=48, 285/2.3=40, 4.0/2573=26...(10) H ARG 74 - QD1 LEU 84 far 3 63 5 - 2.5-6.7 H ARG 74 - QD1 LEU 384 far 0 63 0 - 4.7-6.9 H GLN 71 - QD1 LEU 84 far 0 93 0 - 7.3-10.1 Violated in 4 structures by 0.09 A. Peak 3027 from c13no.peaks (8.66, 0.74, 25.37 ppm; 4.74 A): 0 out of 5 assignments used, quality = 0.00: H ARG 66 + QD1 LEU 384 far 0 87 0 - 7.2-8.2 HE ARG 44 + QD1 LEU 384 far 0 71 0 - 8.5-13.3 H LEU 65 + QD1 LEU 384 far 0 60 0 - 8.6-9.9 HE ARG 44 + QD1 LEU 84 far 0 71 0 - 9.5-13.5 H ARG 66 + QD1 LEU 84 far 0 87 0 - 9.6-11.2 Violated in 20 structures by 2.52 A. Peak 3028 from c13no.peaks (0.75, 2.22, 37.34 ppm; 4.27 A): 0 out of 3 assignments used, quality = 0.00: QD1 LEU 84 + HG3 GLU 81 far 0 96 0 - 5.3-7.1 QD1 LEU 87 + HG3 GLU 81 far 0 96 0 - 8.2-11.4 QD2 LEU 89 + HG3 GLU 81 far 0 93 0 - 9.3-11.7 Violated in 20 structures by 1.77 A. Peak 3029 from c13no.peaks (0.75, 2.42, 37.34 ppm; 4.31 A): 0 out of 10 assignments used, quality = 0.00: QD1 LEU 84 + HG2 GLU 85 far 1 58 3 - 4.3-6.4 QD1 LEU 87 + HG2 GLU 85 far 0 58 0 - 4.7-8.0 QD1 LEU 84 + HG2 GLU 81 far 0 96 0 - 4.8-6.6 QD2 LEU 89 + HG2 GLU 85 far 0 56 0 - 5.7-7.8 QD1 LEU 87 + HG2 GLU 81 far 0 96 0 - 8.4-11.8 QD1 LEU 65 + HG2 GLU 385 far 0 65 0 - 8.5-12.1 QD1 LEU 87 + HG2 GLU 385 far 0 58 0 - 8.6-11.9 QD1 LEU 65 + HG2 GLU 85 far 0 65 0 - 9.1-12.0 QD2 LEU 89 + HG2 GLU 81 far 0 93 0 - 9.9-12.7 Violated in 18 structures by 0.29 A. Peak 3030 from c13no.peaks (0.91, 2.26, 37.34 ppm; 4.79 A increased from 4.03 A): 1 out of 4 assignments used, quality = 0.64: QD2 LEU 86 + HG3 GLU 85 OK 64 68 95 99 3.5-4.8 2.1/3057=90, 3031/1.8=70, 1090/3037=36, 6.6/1389=34...(8) QG1 VAL 88 - HG3 GLU 85 far 0 98 0 - 6.9-8.9 QD1 LEU 93 - HG3 GLU 85 far 0 85 0 - 8.6-12.4 Violated in 0 structures by 0.00 A. Peak 3031 from c13no.peaks (0.91, 2.39, 37.34 ppm; 5.17 A increased from 4.35 A): 1 out of 4 assignments used, quality = 0.63: QD2 LEU 86 + HG2 GLU 85 OK 63 68 93 99 3.4-5.3 3030/1.8=89, ~3057=75, 1090/1085=43, 1098/5.8=38...(7) QG1 VAL 88 - HG2 GLU 85 far 0 98 0 - 7.4-9.8 QD2 LEU 86 - HG2 GLU 81 far 0 37 0 - 7.9-9.4 Violated in 1 structures by 0.01 A. Peak 3032 from c13no.peaks (0.92, 4.07, 59.70 ppm; 3.76 A): 0 out of 4 assignments used, quality = 0.00: QG1 VAL 88 + HA GLU 85 far 0 90 0 - 4.5-7.3 QG1 VAL 88 + HA GLU 385 far 0 90 0 - 8.6-10.7 QD1 LEU 93 + HA GLU 85 far 0 96 0 - 9.2-12.4 Violated in 20 structures by 2.09 A. Peak 3033 from c13no.peaks (0.92, 2.12, 30.55 ppm; 4.59 A): 0 out of 4 assignments used, quality = 0.00: QG1 VAL 88 + QB GLU 85 far 0 90 0 - 5.3-8.1 QD1 LEU 93 + QB GLU 85 far 0 96 0 - 8.1-11.5 QG1 VAL 88 + QB GLU 385 far 0 90 0 - 9.2-11.2 Violated in 20 structures by 1.77 A. Peak 3034 from c13no.peaks (4.46, 2.39, 37.34 ppm; 5.43 A increased from 4.82 A): 1 out of 4 assignments used, quality = 0.24: HB2 SER 79 + HG2 GLU 81 OK 24 52 95 49 3.5-5.6 342/5.0=30, 331/7.3=15, 7.7/1052=15 HA SER 79 - HG2 GLU 81 poor 16 52 85 36 4.1-6.3 342/5.0=20, 6.9/1052=19 HB2 SER 79 - HG2 GLU 85 far 0 89 0 - 5.8-7.9 HA SER 79 - HG2 GLU 85 far 0 89 0 - 7.9-9.1 Violated in 2 structures by 0.01 A. Peak 3035 from c13no.peaks (4.46, 2.26, 37.34 ppm; 4.91 A): 0 out of 2 assignments used, quality = 0.00: HB2 SER 79 + HG3 GLU 85 far 0 89 0 - 7.1-9.3 HA SER 79 + HG3 GLU 85 far 0 89 0 - 9.3-10.7 Violated in 20 structures by 2.85 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 - 8.5-12.2 Violated in 20 structures by 6.53 A. Peak 3037 from c13no.peaks (7.85, 2.26, 37.34 ppm; 3.91 A): 1 out of 3 assignments used, quality = 0.79: H GLU 85 + HG3 GLU 85 OK 79 83 98 98 2.6-4.0 1085/1.8=76, 3.0/1389=59, 5.2=43, 358/5.8=24...(10) H GLN 82 - HG3 GLU 85 far 0 100 0 - 5.4-6.9 HE21 GLN 71 - HG3 GLU 385 far 0 97 0 - 8.9-12.2 Violated in 1 structures by 0.01 A. Peak 3039 from c13no.peaks (7.46, 2.39, 37.34 ppm; 4.72 A): 0 out of 0 assignments used, quality = 0.00: Peak 3040 from c13no.peaks (7.86, 2.39, 37.34 ppm; 3.57 A): 2 out of 6 assignments used, quality = 0.97: H GLU 85 + HG2 GLU 85 OK 94 96 100 98 1.8-2.9 1085=75, 3037/1.8=62, ~1389=31, ~325=27...(11) H GLN 82 + HG2 GLU 81 OK 55 60 98 94 2.0-3.5 1058/1.8=63, 1062/2.9=41, 5.0=37, 335/4.9=31...(9) H GLN 82 - HG2 GLU 85 far 0 97 0 - 3.9-5.4 H GLU 85 - HG2 GLU 81 far 0 58 0 - 5.2-7.5 HE21 GLN 71 - HG2 GLU 385 far 0 100 0 - 7.4-11.1 HE21 GLN 71 - HG2 GLU 381 far 0 65 0 - 7.4-9.8 Violated in 0 structures by 0.00 A. Peak 3041 from c13no.peaks (7.46, 2.12, 30.55 ppm; 4.20 A): 0 out of 1 assignment used, quality = 0.00: H SER 111 + QB GLU 85 far 0 99 0 - 6.9-10.5 Violated in 20 structures by 5.00 A. Peak 3042 from c13no.peaks (7.84, 2.12, 30.55 ppm; 3.89 A): 1 out of 4 assignments used, quality = 0.65: H GLU 85 + QB GLU 85 OK 65 65 100 100 2.2-2.7 3.3=100 H GLN 82 - QB GLU 85 far 2 100 3 - 3.8-5.9 HE21 GLN 71 - QB GLU 385 far 0 87 0 - 6.7-9.0 H GLU 114 - QB GLU 85 far 0 90 0 - 7.9-10.4 Violated in 0 structures by 0.00 A. Peak 3043 from c13no.peaks (8.93, 2.12, 30.55 ppm; 4.76 A): 0 out of 2 assignments used, quality = 0.00: H GLU 113 + QB GLU 85 far 0 100 0 - 6.7-9.4 H GLY 110 + QB GLU 85 far 0 99 0 - 8.3-12.2 Violated in 20 structures by 3.16 A. Peak 3044 from c13no.peaks (7.85, 4.07, 59.70 ppm; 3.65 A): 1 out of 4 assignments used, quality = 0.83: H GLU 85 + HA GLU 85 OK 83 83 100 100 2.7-2.9 3.0=100 H GLN 82 - HA GLU 85 far 0 100 0 - 6.1-7.7 HE21 GLN 71 - HA GLU 385 far 0 97 0 - 7.1-9.4 H GLU 114 - HA GLU 85 far 0 76 0 - 8.9-10.8 Violated in 0 structures by 0.00 A. Peak 3045 from c13no.peaks (8.96, 4.07, 59.70 ppm; 4.05 A): 0 out of 1 assignment used, quality = 0.00: H VAL 88 + HA GLU 85 far 10 100 10 - 3.8-5.1 Violated in 19 structures by 0.58 A. Peak 3046 from c13no.peaks (1.33, 4.19, 58.51 ppm; 3.63 A): 2 out of 5 assignments used, quality = 1.00: HB3 LEU 86 + HA LEU 86 OK 99 99 100 100 2.5-2.8 2.9=100 HB3 LEU 89 + HA LEU 86 OK 50 100 58 86 2.2-4.3 1886=52, 1146/408=33, 1.8/1888=31, 1131/3088=28 HB3 LEU 65 - HA LEU 86 far 0 89 0 - 6.9-9.0 HB3 LEU 62 - HA LEU 86 far 0 87 0 - 9.2-11.9 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 2.2-2.5 3.1=100 QG1 VAL 88 - HB3 LEU 86 far 0 83 0 - 7.1-8.7 QG2 VAL 77 - HB3 LEU 86 far 0 100 0 - 8.6-12.3 Violated in 0 structures by 0.00 A. Peak 3049 from c13no.peaks (0.74, 0.89, 23.10 ppm; 3.00 A increased from 2.40 A): 1 out of 10 assignments used, quality = 0.53: QD1 LEU 87 + QD2 LEU 86 OK 53 99 68 79 1.7-3.4 3.1/3052=32, 3096/1105=26, 8271/8187=17, 348/6.3=11...(13) ?HB3 LEU 73 - QD2 LEU 86 lone 6 96 90 7 1.8-2.8 205/3078=7 QD1 LEU 84 - QD2 LEU 86 far 0 99 0 - 3.5-5.6 QD1 LEU 87 - QD2 LEU 386 far 0 99 0 - 5.5-7.0 QD1 LEU 65 - QD2 LEU 86 far 0 99 0 - 5.6-7.8 QD2 LEU 89 - QD2 LEU 86 far 0 99 0 - 6.1-7.4 QD1 LEU 84 - QD2 LEU 386 far 0 99 0 - 6.6-7.9 QD1 LEU 65 - QD2 LEU 386 far 0 99 0 - 7.2-9.2 QD2 LEU 45 - QD2 LEU 86 far 0 90 0 - 8.6-11.4 Violated in 9 structures by 0.14 A. Peak 3050 from c13no.peaks (1.81, 0.89, 23.10 ppm; 2.75 A): 1 out of 17 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 14 54 25 - 1.9-4.7 HG LEU 87 - QD2 LEU 86 far 10 100 10 - 2.6-4.6 HG2 ARG 123 - QD2 LEU 122 far 4 72 5 - 1.9-7.8 HB ILE 100 - QD2 LEU 122 far 2 77 3 - 2.8-6.2 HG LEU 84 - QD2 LEU 86 far 0 99 0 - 4.5-6.5 HB3 ARG 124 - QD2 LEU 122 far 0 71 0 - 5.9-8.8 HG LEU 87 - QD2 LEU 386 far 0 100 0 - 6.5-8.1 HG2 GLN 91 - QD2 LEU 86 far 0 65 0 - 6.7-8.9 HG3 PRO 112 - QD2 LEU 86 far 0 97 0 - 6.9-9.9 HG LEU 84 - QD2 LEU 386 far 0 99 0 - 7.4-10.4 QB ARG 48 - QD2 LEU 86 far 0 63 0 - 7.4-8.9 HB3 ARG 74 - QD2 LEU 86 far 0 95 0 - 7.7-8.6 HG2 ARG 123 - QD2 LEU 422 far 0 72 0 - 8.0-15.1 HB3 GLU 41 - QD2 LEU 86 far 0 92 0 - 8.2-10.4 HB3 ARG 74 - QD2 LEU 386 far 0 95 0 - 8.5-10.4 HB3 ARG 124 - QD2 LEU 422 far 0 71 0 - 8.8-17.7 Violated in 0 structures by 0.00 A. Peak 3051 from c13no.peaks (1.34, 0.89, 23.10 ppm; 3.39 A): 2 out of 8 assignments used, quality = 1.00: HB3 LEU 86 + QD2 LEU 86 OK 100 100 100 100 2.2-2.5 3.1=100 ?HB3 LEU 73 + QD2 LEU 86 OK 33 84 98 41 1.8-2.8 191/193=21, 255/259=16, 3169/3049=11 HB3 LEU 89 - QD2 LEU 86 far 0 99 0 - 4.9-6.3 HB3 LEU 65 - QD2 LEU 86 far 0 98 0 - 5.9-7.7 HB3 LEU 62 - QD2 LEU 86 far 0 68 0 - 8.4-11.6 HB3 LEU 65 - QD2 LEU 386 far 0 98 0 - 9.5-11.6 HB3 LEU 62 - QD2 LEU 386 far 0 68 0 - 9.9-13.4 Violated in 0 structures by 0.00 A. Peak 3052 from c13no.peaks (2.31, 0.89, 23.10 ppm; 3.95 A increased from 3.72 A): 1 out of 10 assignments used, quality = 0.68: HB2 LEU 87 + QD2 LEU 86 OK 68 78 93 93 3.0-4.2 3.1/3049=65, 4.0/1105=45, 3105/3077=30, 6.1/339=25...(8) HB2 PRO 126 - QD2 LEU 122 far 8 76 10 - 2.7-13.6 QB GLN 107 - QD2 LEU 122 far 0 76 0 - 4.5-8.9 QG GLU 125 - QD2 LEU 122 far 0 78 0 - 4.5-8.9 HG2 PRO 97 - QD2 LEU 122 far 0 56 0 - 5.6-9.7 HB VAL 88 - QD2 LEU 86 far 0 87 0 - 6.5-7.7 HB2 LEU 87 - QD2 LEU 386 far 0 78 0 - 7.1-8.8 QG GLU 125 - QD2 LEU 422 far 0 78 0 - 8.0-19.8 HG3 GLU 76 - QD2 LEU 386 far 0 81 0 - 8.3-10.6 HB VAL 88 - QD2 LEU 386 far 0 87 0 - 9.9-11.2 Violated in 2 structures by 0.03 A. Peak 3053 from c13no.peaks (1.34, 0.67, 25.37 ppm; 3.39 A): 1 out of 6 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 73 - QD1 LEU 86 far 15 84 18 - 2.8-4.4 HB3 LEU 89 - QD1 LEU 86 far 0 99 0 - 5.2-7.5 HB3 LEU 65 - QD1 LEU 86 far 0 98 0 - 6.9-9.3 HB3 LEU 62 - QD1 LEU 86 far 0 68 0 - 8.8-13.3 HB3 LEU 93 - QD1 LEU 86 far 0 60 0 - 9.2-12.7 Violated in 0 structures by 0.00 A. Peak 3054 from c13no.peaks (1.81, 0.67, 25.37 ppm; 2.91 A): 1 out of 11 assignments used, quality = 1.00: HG LEU 86 + QD1 LEU 86 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 87 - QD1 LEU 86 far 0 100 0 - 5.0-6.9 HG LEU 84 - QD1 LEU 86 far 0 99 0 - 5.9-8.6 HB3 GLU 41 - QD1 LEU 86 far 0 92 0 - 6.5-8.8 QB ARG 48 - QD1 LEU 86 far 0 63 0 - 6.5-9.0 HG2 GLN 91 - QD1 LEU 86 far 0 65 0 - 6.8-10.3 HB3 ARG 74 - QD1 LEU 86 far 0 95 0 - 7.9-9.7 HG3 PRO 112 - QD1 LEU 86 far 0 97 0 - 8.4-11.5 HG LEU 84 - QD1 LEU 386 far 0 99 0 - 8.7-12.3 HG LEU 87 - QD1 LEU 386 far 0 100 0 - 8.9-10.6 HB3 ARG 74 - QD1 LEU 386 far 0 95 0 - 9.4-11.9 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 14 assignments used, quality = 0.96: HB2 LEU 86 + QD1 LEU 86 OK 96 99 100 97 2.1-2.5 3.1=81, 342/2.1=63, 3.9/3080=22, ~339=17...(8) QE MET 83 - QD1 LEU 86 far 0 100 0 - 3.2-6.2 HG2 ARG 70 - QD1 LEU 386 far 0 65 0 - 4.9-8.1 QB LEU 84 - QD1 LEU 86 far 0 90 0 - 6.0-7.1 HG2 ARG 78 - QD1 LEU 86 far 0 100 0 - 6.2-9.6 HB3 GLU 41 - QD1 LEU 86 far 0 73 0 - 6.5-8.8 QB ARG 48 - QD1 LEU 86 far 0 97 0 - 6.5-9.0 HG2 ARG 70 - QD1 LEU 86 far 0 65 0 - 7.8-10.5 HB3 ARG 74 - QD1 LEU 86 far 0 68 0 - 7.9-9.7 QB LEU 84 - QD1 LEU 386 far 0 90 0 - 8.7-10.0 HB3 ARG 74 - QD1 LEU 386 far 0 68 0 - 9.4-11.9 HB2 LEU 45 - QD1 LEU 86 far 0 90 0 - 9.6-11.5 QE MET 83 - QD1 LEU 386 far 0 100 0 - 9.6-11.4 Violated in 0 structures by 0.00 A. Peak 3056 from c13no.peaks (2.16, 0.67, 25.37 ppm; 5.17 A increased from 4.14 A): 1 out of 5 assignments used, quality = 0.81: HG3 MET 83 + QD1 LEU 86 OK 81 99 90 91 2.3-5.6 3.8/3062=81, 1.8/3058=43, 2954/8.6=9, 2954/6.9=7 QG GLU 90 - QD1 LEU 86 lone 0 89 30 1 3.5-7.0 QB GLN 71 - QD1 LEU 86 far 0 90 0 - 7.9-9.6 HB2 LEU 68 - QD1 LEU 86 far 0 99 0 - 8.2-10.3 QB GLN 71 - QD1 LEU 386 far 0 90 0 - 8.5-11.0 Violated in 1 structures by 0.02 A. Peak 3057 from c13no.peaks (2.26, 0.67, 25.37 ppm; 4.04 A): 1 out of 5 assignments used, quality = 0.27: HG3 GLU 85 + QD1 LEU 86 OK 27 100 30 91 3.4-5.2 3030/2.1=54, ~3031=36, 5.8/3080=28, 1389/6.6=22...(8) HB2 LEU 89 - QD1 LEU 86 far 2 99 3 - 3.8-8.3 HG2 PRO 40 - QD1 LEU 86 far 0 98 0 - 5.2-7.8 HG3 GLU 76 - QD1 LEU 386 far 0 68 0 - 8.5-11.1 HG3 GLU 67 - QD1 LEU 386 far 0 100 0 - 9.3-11.5 Violated in 15 structures by 0.58 A. Peak 3058 from c13no.peaks (2.62, 0.67, 25.37 ppm; 5.45 A increased from 4.59 A): 2 out of 5 assignments used, quality = 0.83: HG2 MET 83 + QD1 LEU 86 OK 67 73 93 98 1.8-5.5 1.8/3056=87, 3.8/3062=86, 2948/8.6=9, 2948/6.9=5 HD3 ARG 44 + QD1 LEU 86 OK 50 97 90 58 2.6-6.0 1836/260=47, 186/3081=19 HB2 CYS 69 - QD1 LEU 86 far 11 87 13 - 5.0-7.1 HB2 CYS 69 - QD1 LEU 386 far 0 87 0 - 9.6-12.5 HB3 PHE 50 - QD1 LEU 86 far 0 100 0 - 9.8-13.0 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 4 assignments used, quality = 0.00: QB PRO 40 + QD1 LEU 86 far 0 90 0 - 4.2-6.7 HB3 TRP 72 + QD1 LEU 86 far 0 97 0 - 4.9-7.1 HA ARG 44 + QD1 LEU 86 far 0 85 0 - 5.4-7.9 HD3 ARG 78 + QD1 LEU 86 far 0 83 0 - 6.1-9.5 Violated in 20 structures by 0.77 A. Peak 3060 from c13no.peaks (3.09, 0.67, 25.37 ppm; 3.99 A): 0 out of 5 assignments used, quality = 0.00: HA CYS 69 + QD1 LEU 86 far 0 65 0 - 4.9-6.9 HD2 ARG 78 + QD1 LEU 86 far 0 68 0 - 5.6-8.9 HD2 ARG 66 + QD1 LEU 386 far 0 100 0 - 6.9-9.6 HE2 LYS 80 + QD1 LEU 86 far 0 99 0 - 8.0-11.1 HB2 PHE 92 + QD1 LEU 86 far 0 95 0 - 8.2-11.6 Violated in 20 structures by 1.67 A. Peak 3061 from c13no.peaks (3.23, 0.67, 25.37 ppm; 4.56 A increased from 3.65 A): 1 out of 5 assignments used, quality = 0.83: HA LEU 73 + QD1 LEU 86 OK 83 100 88 95 2.8-4.5 2650=91, 4008/2.1=22, ~3051=13, 8.8/260=13...(6) HD2 ARG 70 - QD1 LEU 386 far 0 100 0 - 4.9-7.5 HD2 ARG 70 - QD1 LEU 86 far 0 100 0 - 7.5-10.8 HB2 PHE 50 - QD1 LEU 86 far 0 60 0 - 9.6-13.0 QD ARG 46 - QD1 LEU 86 far 0 73 0 - 9.7-12.1 Violated in 0 structures by 0.00 A. Peak 3062 from c13no.peaks (3.68, 0.67, 25.37 ppm; 3.66 A): 1 out of 2 assignments used, quality = 0.82: HA MET 83 + QD1 LEU 86 OK 82 90 98 94 1.8-3.7 2976/2.1=65, 2975/2.1=53, 382/3080=36, 3.8/3056=28 HD3 PRO 40 - QD1 LEU 86 far 0 85 0 - 7.2-9.8 Violated in 2 structures by 0.00 A. Peak 3063 from c13no.peaks (1.77, 1.34, 41.68 ppm; 3.07 A): 1 out of 10 assignments used, quality = 0.99: HB2 LEU 86 + HB3 LEU 86 OK 99 99 100 100 1.8-1.8 1.8=100 QE MET 83 - HB3 LEU 86 far 0 100 0 - 5.1-8.3 QB LEU 84 - HB3 LEU 86 far 0 90 0 - 5.9-7.7 HG2 ARG 70 - HB3 LEU 386 far 0 65 0 - 6.2-9.7 QB ARG 48 - HB3 LEU 86 far 0 97 0 - 6.9-11.3 HB3 GLU 41 - HB3 LEU 86 far 0 73 0 - 8.9-13.1 HG2 ARG 70 - HB3 LEU 86 far 0 65 0 - 9.2-12.4 HG2 ARG 78 - HB3 LEU 86 far 0 100 0 - 9.5-14.1 QB LEU 84 - HB3 LEU 386 far 0 90 0 - 9.7-11.9 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 7 assignments used, quality = 0.95: HG LEU 86 + HB3 LEU 86 OK 95 95 100 100 2.4-3.0 3.0=100 HG LEU 87 - HB3 LEU 86 far 0 97 0 - 5.6-7.4 HG LEU 84 - HB3 LEU 86 far 0 100 0 - 6.1-9.8 HG2 GLN 91 - HB3 LEU 86 far 0 85 0 - 7.7-11.4 HG3 PRO 112 - HB3 LEU 86 far 0 100 0 - 8.4-11.5 HB3 GLU 41 - HB3 LEU 86 far 0 76 0 - 8.9-13.1 HG LEU 87 - HB3 LEU 386 far 0 97 0 - 9.5-11.8 Violated in 0 structures by 0.00 A. Peak 3065 from c13no.peaks (-0.66, 1.34, 41.68 ppm; 4.07 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 73 + HB3 LEU 86 far 0 83 0 - 4.5-5.9 QD2 LEU 73 + HB3 LEU 386 far 0 83 0 - 8.4-10.6 Violated in 20 structures by 1.20 A. Peak 3066 from c13no.peaks (-0.64, 1.81, 27.63 ppm; 5.50 A increased from 4.41 A): 1 out of 2 assignments used, quality = 0.78: QD2 LEU 73 + HG LEU 86 OK 78 100 85 92 3.8-5.6 1102/3076=68, 207/203=25, 198/190=23, 3133/7.9=19...(8) QD2 LEU 73 - HG LEU 386 far 0 100 0 - 7.6-9.6 Violated in 2 structures by 0.01 A. Peak 3067 from c13no.peaks (-0.64, 0.74, 25.37 ppm; 4.12 A increased from 3.47 A): 1 out of 2 assignments used, quality = 0.81: QD2 LEU 73 + QD1 LEU 84 OK 81 100 83 98 1.6-4.5 1082/3025=39, 2938/2.3=36, 2970/3004=33, 1072/1074=31...(15) QD2 LEU 73 - QD1 LEU 384 far 12 100 13 - 3.9-5.8 Violated in 4 structures by 0.05 A. Peak 3068 from c13no.peaks (-0.64, 0.67, 25.37 ppm; 2.98 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 73 + QD1 LEU 86 far 0 100 0 - 3.4-5.4 QD2 LEU 73 + QD1 LEU 386 far 0 100 0 - 6.8-8.7 Violated in 20 structures by 1.48 A. Peak 3070 from c13no.peaks (1.36, 1.76, 41.68 ppm; 3.12 A): 1 out of 5 assignments used, quality = 0.73: HB3 LEU 86 + HB2 LEU 86 OK 73 73 100 100 1.8-1.8 1.8=100 HB3 LEU 89 - HB2 LEU 86 far 0 60 0 - 4.3-6.5 HB3 LEU 65 - HB2 LEU 86 far 0 95 0 - 7.4-10.2 HB3 LEU 93 - HB2 LEU 86 far 0 99 0 - 9.5-13.1 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 3 assignments used, quality = 1.00: H LEU 86 + HB3 LEU 86 OK 100 100 100 100 2.0-3.6 3.9=100 HZ PHE 47 - HB3 LEU 86 far 0 95 0 - 4.3-7.4 HD1 TRP 72 - HB3 LEU 86 far 0 90 0 - 5.1-9.0 Violated in 0 structures by 0.00 A. Peak 3072 from c13no.peaks (7.39, 1.34, 41.68 ppm; 4.79 A): 2 out of 4 assignments used, quality = 0.91: HZ2 TRP 72 + HB3 LEU 86 OK 76 78 98 100 1.6-4.7 3074/1.8=72, 194/3.1=60, 193/3.1=55, 138/2.9=48...(15) HH2 TRP 72 + HB3 LEU 86 OK 60 97 63 100 3.1-5.2 ~3074=50, ~194=45, 2.5/191=43, ~193=41...(15) QE PHE 47 - HB3 LEU 86 far 9 87 10 - 4.4-7.5 H GLU 67 - HB3 LEU 386 far 0 100 0 - 8.2-11.0 Violated in 0 structures by 0.00 A. Peak 3073 from c13no.peaks (7.20, 1.76, 41.68 ppm; 3.93 A): 1 out of 3 assignments used, quality = 0.97: H LEU 86 + HB2 LEU 86 OK 97 97 100 100 2.9-3.6 3.9=100 HZ PHE 47 - HB2 LEU 86 far 2 83 3 - 3.9-6.7 HD1 TRP 72 - HB2 LEU 86 far 0 76 0 - 6.0-8.6 Violated in 0 structures by 0.00 A. Peak 3074 from c13no.peaks (7.38, 1.76, 41.68 ppm; 5.00 A): 1 out of 4 assignments used, quality = 0.89: HZ2 TRP 72 + HB2 LEU 86 OK 89 93 95 100 3.4-4.5 194/3.1=75, 193/3.1=69, 138/2.9=62, 191/1.8=46...(17) HH2 TRP 72 - HB2 LEU 86 poor 17 85 20 - 4.6-5.7 QE PHE 47 - HB2 LEU 86 far 7 97 8 - 4.2-6.9 H GLU 67 - HB2 LEU 386 far 0 98 0 - 9.2-11.6 Violated in 0 structures by 0.00 A. Peak 3075 from c13no.peaks (7.19, 1.81, 27.63 ppm; 4.40 A increased from 3.52 A): 1 out of 3 assignments used, quality = 0.97: H LEU 86 + HG LEU 86 OK 97 100 98 100 1.6-4.3 3077/2.1=89, 1099/2.1=78, 1096/3.0=76, 3.9/342=75...(15) HZ PHE 47 - HG LEU 86 far 9 95 10 - 3.9-7.9 HD1 TRP 72 - HG LEU 86 far 0 90 0 - 5.5-8.4 Violated in 0 structures by 0.00 A. Peak 3076 from c13no.peaks (7.57, 1.81, 27.63 ppm; 4.46 A): 1 out of 1 assignment used, quality = 0.97: H LEU 87 + HG LEU 86 OK 97 100 98 100 3.4-3.9 1105/2.1=82, 1108/3.0=71, 3084/342=66, 3082/2.1=64...(14) Violated in 0 structures by 0.00 A. Peak 3077 from c13no.peaks (7.19, 0.89, 23.10 ppm; 3.61 A): 1 out of 3 assignments used, quality = 1.00: H LEU 86 + QD2 LEU 86 OK 100 100 100 100 1.7-3.0 1098=98, 3.0/339=54, 1099/2.1=54, 1096/3.1=53...(18) HZ PHE 47 - QD2 LEU 86 far 2 95 3 - 3.5-5.8 HD1 TRP 72 - QD2 LEU 86 far 0 90 0 - 4.4-5.8 Violated in 0 structures by 0.00 A. Peak 3078 from c13no.peaks (7.38, 0.89, 23.10 ppm; 4.06 A): 2 out of 9 assignments used, quality = 0.99: HZ2 TRP 72 + QD2 LEU 86 OK 93 93 100 100 1.5-2.6 193=80, 194/2.1=66, 2.8/259=54, 3074/3.1=43...(16) HH2 TRP 72 + QD2 LEU 86 OK 84 85 100 99 1.6-2.2 2.5/193=60, ~194=41, ~3081=36, 5.0/259=34...(15) H ARG 103 - QD2 LEU 122 poor 14 54 25 - 3.4-5.4 H ILE 100 - QD2 LEU 122 far 8 63 13 - 4.1-7.9 QE PHE 47 - QD2 LEU 86 far 2 97 3 - 3.8-5.6 H GLU 67 - QD2 LEU 386 far 0 98 0 - 6.5-8.3 H GLU 67 - QD2 LEU 86 far 0 98 0 - 7.8-9.1 HH2 TRP 72 - QD2 LEU 386 far 0 85 0 - 8.6-10.0 QE PHE 47 - QD2 LEU 386 far 0 97 0 - 9.4-10.9 Violated in 0 structures by 0.00 A. Peak 3079 from c13no.peaks (8.00, 0.89, 23.10 ppm; 3.48 A): 0 out of 7 assignments used, quality = 0.00: H ARG 124 + QD2 LEU 122 far 0 78 0 - 4.1-6.4 H LEU 73 + QD2 LEU 86 far 0 97 0 - 4.4-5.5 H ARG 108 + QD2 LEU 122 far 0 68 0 - 6.7-11.2 H ARG 78 + QD2 LEU 86 far 0 73 0 - 7.7-8.9 H LEU 73 + QD2 LEU 386 far 0 97 0 - 8.3-9.9 H ARG 124 + QD2 LEU 422 far 0 78 0 - 9.5-17.5 H CYS 49 + QD2 LEU 86 far 0 71 0 - 9.7-11.3 Violated in 20 structures by 0.88 A. Peak 3080 from c13no.peaks (7.19, 0.67, 25.37 ppm; 4.21 A increased from 3.74 A): 1 out of 3 assignments used, quality = 1.00: H LEU 86 + QD1 LEU 86 OK 100 100 100 100 3.3-4.2 1099=97, 3077/2.1=85, 1096/3.1=69, 3.9/3055=68...(18) HD1 TRP 72 - QD1 LEU 86 poor 18 90 20 - 3.6-5.6 HZ PHE 47 - QD1 LEU 86 far 2 95 3 - 3.7-6.9 Violated in 0 structures by 0.00 A. Peak 3081 from c13no.peaks (7.36, 0.67, 25.37 ppm; 4.64 A): 1 out of 4 assignments used, quality = 0.98: HZ2 TRP 72 + QD1 LEU 86 OK 98 98 100 100 2.1-3.7 193/2.1=78, 194=69, 2.8/260=63, 138/4.0=47...(18) QE PHE 47 - QD1 LEU 86 far 9 95 10 - 3.8-6.6 H TRP 72 - QD1 LEU 86 far 0 97 0 - 5.7-7.5 H TRP 72 - QD1 LEU 386 far 0 97 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 3082 from c13no.peaks (7.57, 0.67, 25.37 ppm; 4.89 A): 1 out of 2 assignments used, quality = 1.00: H LEU 87 + QD1 LEU 86 OK 100 100 100 100 4.1-4.7 5.0=93, 1105/2.1=92, 3076/2.1=84, 1108/3.1=79...(17) H ARG 46 - QD1 LEU 86 far 0 63 0 - 9.3-11.6 Violated in 0 structures by 0.00 A. Peak 3083 from c13no.peaks (7.57, 1.34, 41.68 ppm; 4.45 A): 1 out of 1 assignment used, quality = 1.00: H LEU 87 + HB3 LEU 86 OK 100 100 100 100 3.2-4.0 1108=100, 3084/1.8=78, 359/1096=69, 1105/3.1=68...(16) Violated in 0 structures by 0.00 A. Peak 3084 from c13no.peaks (7.57, 1.76, 41.68 ppm; 4.44 A increased from 4.18 A): 1 out of 1 assignment used, quality = 1.00: H LEU 87 + HB2 LEU 86 OK 100 100 100 100 4.3-4.4 4.6=91, 1108/1.8=87, 359/3.9=68, 1105/3.1=68...(16) Violated in 3 structures by 0.00 A. Peak 3085 from c13no.peaks (7.36, 4.19, 58.51 ppm; 3.50 A): 1 out of 5 assignments used, quality = 0.69: H ARG 103 + HA ARG 103 OK 69 69 100 100 2.8-2.9 3.0=100 HZ2 TRP 72 - HA LEU 86 far 0 98 0 - 3.7-5.1 QE PHE 47 - HA LEU 86 far 0 95 0 - 4.9-6.3 H ILE 100 - HA ARG 103 far 0 67 0 - 7.3-8.3 H TRP 72 - HA LEU 86 far 0 97 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 3086 from c13no.peaks (7.19, 4.19, 58.51 ppm; 4.11 A): 1 out of 3 assignments used, quality = 1.00: H LEU 86 + HA LEU 86 OK 100 100 100 100 2.8-2.9 3.0=100 HZ PHE 47 - HA LEU 86 far 5 95 5 - 4.1-5.7 HD1 TRP 72 - HA LEU 86 far 0 90 0 - 7.8-9.9 Violated in 0 structures by 0.00 A. Peak 3087 from c13no.peaks (7.77, 4.19, 58.51 ppm; 4.37 A): 1 out of 2 assignments used, quality = 0.69: H GLU 90 + HA LEU 86 OK 69 73 100 94 2.2-3.9 408=69, 4.6/1886=43, 412/3088=39, 4.6/1888=34...(6) H GLY 94 - HA LEU 86 far 0 100 0 - 9.9-11.8 Violated in 0 structures by 0.00 A. Peak 3088 from c13no.peaks (8.52, 4.19, 58.51 ppm; 5.22 A increased from 4.40 A): 1 out of 4 assignments used, quality = 0.79: H LEU 89 + HA LEU 86 OK 79 97 83 99 3.6-5.6 1131/1886=71, 412/3087=66, 366/3.6=63, 3.9/1888=56...(7) H GLY 127 - HA ARG 103 far 1 34 3 - 5.2-19.9 H GLN 101 - HA ARG 103 far 0 47 0 - 6.7-7.4 H LEU 68 - HA LEU 386 far 0 99 0 - 9.7-12.0 Violated in 5 structures by 0.06 A. Peak 3089 from c13no.peaks (7.12, 1.00, 24.39 ppm; 4.21 A increased from 3.75 A): 2 out of 4 assignments used, quality = 0.81: HZ3 TRP 72 + QD2 LEU 87 OK 66 78 93 91 2.8-4.1 ~3094=39, ~205=28, ~203=25, 215=21...(11) HZ3 TRP 72 + QD2 LEU 387 OK 46 78 100 59 3.3-4.2 1925/8280=29, 215=24, 218/3134=20, 216/3109=4 HE3 TRP 72 - QD2 LEU 387 far 0 99 0 - 4.7-5.8 HE3 TRP 72 - QD2 LEU 87 far 0 99 0 - 4.8-6.1 Violated in 0 structures by 0.00 A. Peak 3090 from c13no.peaks (7.39, 1.00, 24.39 ppm; 3.30 A): 0 out of 6 assignments used, quality = 0.00: HH2 TRP 72 + QD2 LEU 87 far 2 100 3 - 3.3-4.4 H GLU 67 + QD2 LEU 387 far 0 99 0 - 3.5-4.9 HH2 TRP 72 + QD2 LEU 387 far 0 100 0 - 4.0-5.0 H GLU 67 + QD2 LEU 87 far 0 99 0 - 5.0-6.7 QE PHE 47 + QD2 LEU 87 far 0 65 0 - 5.1-6.2 QE PHE 47 + QD2 LEU 387 far 0 65 0 - 5.1-6.3 Violated in 16 structures by 0.07 A. Peak 3091 from c13no.peaks (7.58, 1.00, 24.39 ppm; 4.04 A increased from 3.60 A): 1 out of 2 assignments used, quality = 0.87: H LEU 87 + QD2 LEU 87 OK 87 97 90 100 3.6-4.1 1106=89, 1109/2.1=88, 3096/2.1=74, 1110/3.1=67...(19) H LEU 87 - QD2 LEU 387 far 0 97 0 - 5.1-5.8 Violated in 1 structures by 0.00 A. Peak 3092 from c13no.peaks (7.74, 1.00, 24.39 ppm; 4.96 A): 0 out of 4 assignments used, quality = 0.00: H GLU 90 + QD2 LEU 87 far 0 100 0 - 6.9-8.2 H ALA 63 + QD2 LEU 387 far 0 93 0 - 7.4-8.9 H ALA 63 + QD2 LEU 87 far 0 93 0 - 7.5-9.7 H GLU 90 + QD2 LEU 387 far 0 100 0 - 7.8-9.4 Violated in 20 structures by 1.56 A. Peak 3093 from c13no.peaks (8.97, 1.00, 24.39 ppm; 4.37 A): 1 out of 2 assignments used, quality = 0.93: H VAL 88 + QD2 LEU 87 OK 93 97 95 100 3.8-4.5 3098/2.1=69, 1119/3.1=68, 5.0=67, 3.6/847=62...(15) H VAL 88 - QD2 LEU 387 far 0 97 0 - 4.6-5.6 Violated in 1 structures by 0.02 A. Peak 3094 from c13no.peaks (7.14, 0.74, 27.63 ppm; 4.69 A increased from 4.42 A): 1 out of 2 assignments used, quality = 0.51: HE3 TRP 72 + QD1 LEU 87 OK 51 57 95 93 3.6-4.8 4.3/205=36, ~3089=31, 208/1933=28, 2.5/216=21...(12) HE3 TRP 72 - QD1 LEU 387 far 0 57 0 - 5.8-7.4 Violated in 3 structures by 0.02 A. Peak 3095 from c13no.peaks (7.39, 0.74, 27.63 ppm; 4.35 A): 3 out of 8 assignments used, quality = 0.99: HH2 TRP 72 + QD1 LEU 87 OK 97 97 100 100 1.3-2.4 205=59, 120/4.0=55, 4.3/3094=44, 203/2.1=43...(17) HZ2 TRP 72 + QD1 LEU 87 OK 73 76 98 98 3.5-4.3 2.5/205=47, 193/3049=41, 121/348=39, 5.0/3094=37...(15) QE PHE 47 + QD1 LEU 87 OK 28 85 43 78 3.8-6.1 311/2560=31, 3154/6.3=26, 3164/6.6=25, 312/2563=17...(8) H GLU 67 - QD1 LEU 87 far 5 100 5 - 4.3-8.1 H GLU 67 - QD1 LEU 387 far 0 100 0 - 4.5-6.7 HH2 TRP 72 - QD1 LEU 387 far 0 97 0 - 5.6-6.9 QE PHE 47 - QD1 LEU 387 far 0 85 0 - 7.1-8.6 HZ2 TRP 72 - QD1 LEU 387 far 0 76 0 - 7.6-8.8 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 3 assignments used, quality = 0.95: H LEU 87 + QD1 LEU 87 OK 95 100 95 100 1.6-3.9 1104=92, 1109/2.1=85, 1110/3.1=63, 3091/2.1=62...(20) H LEU 87 - QD1 LEU 387 far 0 100 0 - 5.7-8.1 H ARG 46 - QD1 LEU 87 far 0 60 0 - 9.8-12.3 Violated in 4 structures by 0.01 A. Peak 3097 from c13no.peaks (8.03, 0.74, 27.63 ppm; 5.50 A increased from 4.69 A): 1 out of 4 assignments used, quality = 0.66: H LEU 84 + QD1 LEU 87 OK 66 89 75 100 2.9-6.0 3.0/3123=92, ~3124=66, ~3128=60, ~3114=43...(18) H LEU 84 - QD1 LEU 387 far 0 89 0 - 5.7-8.8 H ARG 78 - QD1 LEU 87 far 0 100 0 - 7.9-10.6 H CYS 49 - QD1 LEU 87 far 0 100 0 - 9.3-12.0 Violated in 7 structures by 0.10 A. Peak 3098 from c13no.peaks (8.97, 0.74, 27.63 ppm; 4.57 A): 1 out of 2 assignments used, quality = 0.97: H VAL 88 + QD1 LEU 87 OK 97 97 100 100 3.8-4.4 3093/2.1=79, 5.0=77, 1119/3.1=73, 364/3096=70...(17) H VAL 88 - QD1 LEU 387 far 0 97 0 - 5.4-8.3 Violated in 0 structures by 0.00 A. Peak 3099 from c13no.peaks (7.20, 1.81, 26.98 ppm; 4.34 A): 0 out of 5 assignments used, quality = 0.00: H LEU 86 + HG LEU 87 far 7 100 8 - 4.2-6.8 HZ PHE 47 + HG LEU 87 far 0 92 0 - 6.1-7.8 HD1 TRP 72 + HG LEU 87 far 0 87 0 - 7.9-10.2 H LEU 86 + HG LEU 387 far 0 100 0 - 8.4-10.7 HZ PHE 47 + HG LEU 387 far 0 92 0 - 8.4-11.7 Violated in 18 structures by 0.71 A. Peak 3100 from c13no.peaks (7.57, 1.81, 26.98 ppm; 4.05 A increased from 3.81 A): 1 out of 2 assignments used, quality = 0.92: H LEU 87 + HG LEU 87 OK 92 100 93 100 2.7-4.6 3096/2.1=76, 1110/3.0=72, 3091/2.1=69, 1109=68...(17) H LEU 87 - HG LEU 387 far 0 100 0 - 6.4-8.8 Violated in 1 structures by 0.03 A. Peak 3101 from c13no.peaks (7.82, 1.81, 26.98 ppm; 5.00 A): 0 out of 0 assignments used, quality = 0.00: Peak 3102 from c13no.peaks (8.97, 1.81, 26.98 ppm; 5.00 A): 1 out of 2 assignments used, quality = 0.97: H VAL 88 + HG LEU 87 OK 97 97 100 100 4.0-4.9 3093/2.1=88, 3098/2.1=85, 1119/3.0=84, 364/3100=77...(13) H VAL 88 - HG LEU 387 far 0 97 0 - 5.9-8.8 Violated in 1 structures by 0.00 A. Peak 3103 from c13no.peaks (7.20, 1.69, 42.26 ppm; 5.50 A increased from 4.97 A): 2 out of 5 assignments used, quality = 0.56: H LEU 86 + HB3 LEU 87 OK 40 100 40 100 4.4-6.2 1092/1.8=95, 359/4.0=89, 377/3.0=76, 1097/3.1=68...(11) HZ PHE 47 + HB3 LEU 87 OK 27 92 35 84 5.2-6.4 3153/5.8=58, 321/4.2=58, ~3095=8 HZ PHE 47 - HB3 LEU 387 far 0 92 0 - 9.1-10.7 HD1 TRP 72 - HB3 LEU 87 far 0 87 0 - 9.5-10.9 H LEU 86 - HB3 LEU 387 far 0 100 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 3104 from c13no.peaks (8.96, 1.69, 42.26 ppm; 4.48 A): 1 out of 2 assignments used, quality = 1.00: H VAL 88 + HB3 LEU 87 OK 100 100 100 100 1.9-2.9 4.2=100 H VAL 88 - HB3 LEU 387 far 0 100 0 - 6.3-7.9 Violated in 0 structures by 0.00 A. Peak 3105 from c13no.peaks (7.20, 2.33, 42.26 ppm; 4.79 A): 1 out of 5 assignments used, quality = 0.88: H LEU 86 + HB2 LEU 87 OK 88 96 93 100 4.0-6.0 1092=96, 363/1110=83, 377/3.0=58, 3077/3052=53...(13) HZ PHE 47 - HB2 LEU 87 far 0 78 0 - 5.3-6.8 HZ PHE 47 - HB2 LEU 387 far 0 78 0 - 9.2-11.2 HD1 TRP 72 - HB2 LEU 87 far 0 71 0 - 9.5-10.8 H LEU 86 - HB2 LEU 387 far 0 96 0 - 9.7-11.8 Violated in 2 structures by 0.13 A. Peak 3106 from c13no.peaks (7.58, 2.33, 42.26 ppm; 4.07 A): 1 out of 2 assignments used, quality = 0.97: H LEU 87 + HB2 LEU 87 OK 97 97 100 100 2.1-3.6 4.0=100 H LEU 87 - HB2 LEU 387 far 0 97 0 - 7.6-9.6 Violated in 0 structures by 0.00 A. Peak 3107 from c13no.peaks (8.96, 2.33, 42.26 ppm; 4.34 A): 1 out of 2 assignments used, quality = 1.00: H VAL 88 + HB2 LEU 87 OK 100 100 100 100 2.2-3.1 4.2=100 H VAL 88 - HB2 LEU 387 far 0 100 0 - 6.4-8.8 Violated in 0 structures by 0.00 A. Peak 3108 from c13no.peaks (7.58, 1.69, 42.26 ppm; 4.13 A): 1 out of 2 assignments used, quality = 0.97: H LEU 87 + HB3 LEU 87 OK 97 97 100 100 2.3-3.6 4.0=100 H LEU 87 - HB3 LEU 387 far 0 97 0 - 7.6-9.0 Violated in 0 structures by 0.00 A. Peak 3109 from c13no.peaks (0.74, 1.00, 24.39 ppm; 2.60 A): 2 out of 10 assignments used, quality = 1.00: QD1 LEU 87 + QD2 LEU 87 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 LEU 87 + QD2 LEU 387 OK 36 100 55 66 1.6-3.6 3115/8280=18, 3116=18, 2.1/8224=14, ~8224=8...(13) QD1 LEU 84 - QD2 LEU 87 far 0 100 0 - 3.3-4.4 QD1 LEU 65 - QD2 LEU 387 far 0 96 0 - 3.7-6.0 QD1 LEU 65 - QD2 LEU 87 far 0 96 0 - 4.2-6.0 QD1 LEU 84 - QD2 LEU 387 far 0 100 0 - 5.0-5.9 QD2 LEU 89 - QD2 LEU 87 far 0 100 0 - 6.2-8.5 QD2 LEU 89 - QD2 LEU 387 far 0 100 0 - 7.9-9.7 Violated in 0 structures by 0.00 A. Peak 3110 from c13no.peaks (0.27, 1.00, 24.39 ppm; 3.91 A increased from 3.13 A): 2 out of 6 assignments used, quality = 0.98: QD1 LEU 73 + QD2 LEU 87 OK 91 99 93 99 2.8-4.3 3115/2.1=61, 3125/2.1=44, 2.1/3134=41, ~1933=32...(18) QD1 LEU 73 + QD2 LEU 387 OK 79 99 80 100 2.5-4.2 8280=100, 8278/2.1=81, ~8186=46, ~8271=41...(13) QD2 LEU 62 - QD2 LEU 387 far 0 96 0 - 5.1-8.2 QD2 LEU 62 - QD2 LEU 87 far 0 96 0 - 5.2-8.1 Violated in 0 structures by 0.00 A. Peak 3111 from c13no.peaks (1.80, 1.00, 24.39 ppm; 3.04 A): 2 out of 12 assignments used, quality = 1.00: HG LEU 87 + QD2 LEU 87 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 87 + QD2 LEU 387 OK 34 100 48 72 1.6-3.4 3127=22, 2.1/3109=19, 3125/8280=19, ~3127=11...(11) HG LEU 84 - QD2 LEU 87 far 0 92 0 - 3.5-6.2 HG LEU 86 - QD2 LEU 87 far 0 100 0 - 5.8-6.5 HG LEU 84 - QD2 LEU 387 far 0 92 0 - 5.9-7.9 HG3 PRO 112 - QD2 LEU 87 far 0 87 0 - 6.2-8.7 HG LEU 86 - QD2 LEU 387 far 0 100 0 - 6.8-8.1 HB3 ARG 74 - QD2 LEU 387 far 0 99 0 - 7.3-9.0 HG3 PRO 112 - QD2 LEU 387 far 0 87 0 - 7.3-10.0 HB3 ARG 74 - QD2 LEU 87 far 0 99 0 - 7.3-9.2 QB ARG 48 - QD2 LEU 87 far 0 81 0 - 9.1-11.0 QB ARG 48 - QD2 LEU 387 far 0 81 0 - 9.2-10.8 Violated in 0 structures by 0.00 A. Peak 3113 from c13no.peaks (2.33, 1.00, 24.39 ppm; 3.52 A): 1 out of 4 assignments used, quality = 1.00: HB2 LEU 87 + QD2 LEU 87 OK 100 100 100 100 2.0-2.6 3.1=100 HB2 LEU 87 - QD2 LEU 387 far 7 100 8 - 2.7-4.5 HB VAL 88 - QD2 LEU 87 far 0 100 0 - 5.1-6.2 HB VAL 88 - QD2 LEU 387 far 0 100 0 - 5.5-6.9 Violated in 0 structures by 0.00 A. Peak 3114 from c13no.peaks (1.76, 1.00, 24.39 ppm; 3.65 A increased from 3.08 A): 2 out of 18 assignments used, quality = 0.97: QB LEU 84 + QD2 LEU 87 OK 94 100 95 99 1.8-3.7 2.5/3124=54, ~3123=33, ~3128=29, 3117/2.1=28...(19) HG2 ARG 70 + QD2 LEU 387 OK 46 97 78 62 1.6-4.1 3117/2.1=27, 5.0/278=14, ~2572=12, ~2573=9...(8) HG2 ARG 70 - QD2 LEU 87 poor 9 97 23 42 2.3-5.9 1782/8222=17, 3117/2.1=12, ~2573=7, ~2572=6...(6) QB LEU 84 - QD2 LEU 387 far 0 100 0 - 4.2-6.0 QE MET 83 - QD2 LEU 87 far 0 87 0 - 4.9-6.9 QE MET 83 - QD2 LEU 387 far 0 87 0 - 6.0-7.5 HB2 LEU 62 - QD2 LEU 87 far 0 100 0 - 6.7-10.1 HB2 LEU 86 - QD2 LEU 87 far 0 98 0 - 7.2-7.6 HG LEU 89 - QD2 LEU 87 far 0 73 0 - 7.2-9.5 HB2 LEU 62 - QD2 LEU 387 far 0 100 0 - 7.3-10.1 QD LYS 80 - QD2 LEU 87 far 0 93 0 - 8.1-9.6 HB2 LEU 86 - QD2 LEU 387 far 0 98 0 - 8.2-8.9 QB ARG 48 - QD2 LEU 87 far 0 65 0 - 9.1-11.0 QB ARG 48 - QD2 LEU 387 far 0 65 0 - 9.2-10.8 QD LYS 80 - QD2 LEU 387 far 0 93 0 - 9.2-11.2 HG LEU 89 - QD2 LEU 387 far 0 73 0 - 9.3-11.0 Violated in 0 structures by 0.00 A. Peak 3115 from c13no.peaks (0.27, 0.74, 27.63 ppm; 3.65 A increased from 2.92 A): 2 out of 7 assignments used, quality = 0.95: QD1 LEU 73 + QD1 LEU 87 OK 93 99 95 99 2.3-3.8 3.1/1933=48, 1918=40, 3125/2.1=38, 2.1/3133=37...(22) ?HB3 LEU 73 + QD1 LEU 87 OK 24 39 83 75 1.8-4.0 1103/3096=44, 3125/2.1=16, 206/205=15, 195/3095=13...(10) QD1 LEU 73 - QD1 LEU 387 far 10 99 10 - 3.6-4.3 QD2 LEU 62 - QD1 LEU 87 far 0 96 0 - 5.6-7.8 QD2 LEU 62 - QD1 LEU 387 far 0 96 0 - 6.0-9.0 HB3 ARG 44 - QD1 LEU 87 far 0 81 0 - 7.7-9.8 Violated in 0 structures by 0.00 A. Peak 3116 from c13no.peaks (1.00, 0.74, 27.63 ppm; 2.91 A): 3 out of 6 assignments used, quality = 1.00: QD2 LEU 87 + QD1 LEU 87 OK 100 100 100 100 1.9-2.1 2.1=100 QD2 LEU 87 + QD1 LEU 387 OK 45 100 58 79 1.6-3.6 3109=27, 8224/2.1=18, 3134/8186=14, 8223/1918=12...(16) ?HB3 LEU 73 + QD1 LEU 87 OK 32 100 43 76 1.8-4.0 1933=36, 204/205=29, 1895/3115=20, 1894/3133=13...(9) HG LEU 65 - QD1 LEU 87 far 0 63 0 - 5.7-9.2 HG LEU 65 - QD1 LEU 387 far 0 63 0 - 8.5-9.8 Violated in 0 structures by 0.00 A. Peak 3117 from c13no.peaks (1.76, 0.74, 27.63 ppm; 3.70 A increased from 3.12 A): 3 out of 18 assignments used, quality = 0.77: QB LEU 84 + QD1 LEU 87 OK 47 100 48 99 2.7-5.2 2.5/3123=56, 3114/2.1=44, ~3124=33, ~3128=29...(22) HG2 ARG 70 + QD1 LEU 387 OK 45 97 60 78 1.4-5.8 2574=28, 3114/2.1=22, 1.8/2572=19, 2.5/2573=16...(12) HG2 ARG 70 + QD1 LEU 87 OK 20 97 30 70 2.7-7.1 1782/8186=19, 4.9/990=15, 2.5/2573=13, 2574=12...(12) QB LEU 84 - QD1 LEU 387 far 10 100 10 - 3.6-7.1 QE MET 83 - QD1 LEU 87 far 2 87 3 - 3.6-6.8 HB2 LEU 86 - QD1 LEU 87 far 0 98 0 - 4.7-6.6 QE MET 83 - QD1 LEU 387 far 0 87 0 - 6.3-8.2 HG LEU 89 - QD1 LEU 87 far 0 73 0 - 6.7-9.6 QD LYS 80 - QD1 LEU 87 far 0 93 0 - 7.5-10.6 QB ARG 48 - QD1 LEU 87 far 0 65 0 - 7.7-9.8 HB2 LEU 62 - QD1 LEU 87 far 0 100 0 - 7.8-11.3 HB2 LEU 62 - QD1 LEU 387 far 0 100 0 - 7.8-12.0 QD LYS 80 - QD1 LEU 387 far 0 93 0 - 8.5-11.3 HG LEU 89 - QD1 LEU 387 far 0 73 0 - 8.7-13.0 HG2 ARG 78 - QD1 LEU 87 far 0 95 0 - 9.2-12.0 HB2 LEU 86 - QD1 LEU 387 far 0 98 0 - 9.2-11.2 Violated in 4 structures by 0.09 A. Peak 3121 from c13no.peaks (1.80, 0.74, 27.63 ppm; 3.09 A): 1 out of 11 assignments used, quality = 1.00: HG LEU 87 + QD1 LEU 87 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 87 - QD1 LEU 387 far 2 100 3 - 2.5-5.6 HG LEU 86 - QD1 LEU 87 far 0 100 0 - 3.5-5.9 HG LEU 84 - QD1 LEU 87 far 0 92 0 - 3.6-6.9 HG LEU 84 - QD1 LEU 387 far 0 92 0 - 5.2-9.0 HG3 PRO 112 - QD1 LEU 87 far 0 87 0 - 6.6-9.5 HB3 ARG 74 - QD1 LEU 87 far 0 99 0 - 7.3-8.5 QB ARG 48 - QD1 LEU 87 far 0 81 0 - 7.7-9.8 HB3 ARG 74 - QD1 LEU 387 far 0 99 0 - 7.8-9.1 HG3 PRO 112 - QD1 LEU 387 far 0 87 0 - 7.9-12.3 HG LEU 86 - QD1 LEU 387 far 0 100 0 - 8.0-9.9 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 4 assignments used, quality = 0.99: HB2 LEU 87 + QD1 LEU 87 OK 99 99 100 100 2.1-3.2 3.1=100 HB2 LEU 87 - QD1 LEU 387 far 0 99 0 - 3.8-6.9 HB VAL 88 - QD1 LEU 87 far 0 97 0 - 5.0-7.0 HB VAL 88 - QD1 LEU 387 far 0 97 0 - 6.2-9.3 Violated in 0 structures by 0.00 A. Peak 3123 from c13no.peaks (3.76, 0.74, 27.63 ppm; 4.02 A increased from 3.38 A): 1 out of 4 assignments used, quality = 0.90: HA LEU 84 + QD1 LEU 87 OK 90 100 90 100 1.4-4.2 3124/2.1=70, 3128/2.1=58, 3131/3.1=39, 3017/1104=37...(22) HA LEU 84 - QD1 LEU 387 far 0 100 0 - 4.2-6.9 HA LEU 62 - QD1 LEU 87 far 0 81 0 - 6.5-10.0 HA LEU 62 - QD1 LEU 387 far 0 81 0 - 8.0-10.7 Violated in 3 structures by 0.01 A. Peak 3124 from c13no.peaks (3.76, 1.00, 24.39 ppm; 4.07 A): 1 out of 4 assignments used, quality = 1.00: HA LEU 84 + QD2 LEU 87 OK 100 100 100 100 1.9-3.6 3123/2.1=73, 3128/2.1=60, 2.5/3114=47, 3017/3091=43...(18) HA LEU 84 - QD2 LEU 387 far 0 100 0 - 4.3-5.3 HA LEU 62 - QD2 LEU 87 far 0 81 0 - 6.3-9.0 HA LEU 62 - QD2 LEU 387 far 0 81 0 - 6.7-8.9 Violated in 0 structures by 0.00 A. Peak 3125 from c13no.peaks (0.27, 1.81, 26.98 ppm; 4.51 A): 2 out of 7 assignments used, quality = 0.90: QD1 LEU 73 + HG LEU 87 OK 86 99 88 100 2.9-4.9 3115/2.1=72, 3110/2.1=46, 2.1/3132=44, ~1933=43...(16) ?HB3 LEU 73 + HG LEU 87 OK 24 39 78 80 3.4-6.5 1103/3100=64, 3115/2.1=20, 206/203=14, 2940/3128=10 QD1 LEU 73 - HG LEU 387 far 5 99 5 - 4.4-5.8 QD2 LEU 62 - HG LEU 87 far 0 96 0 - 5.6-10.2 QD2 LEU 62 - HG LEU 387 far 0 96 0 - 6.4-11.1 HB3 ARG 44 - HG LEU 87 far 0 81 0 - 10.0-11.8 Violated in 1 structures by 0.01 A. Peak 3126 from c13no.peaks (0.74, 1.81, 26.98 ppm; 3.17 A): 1 out of 10 assignments used, quality = 1.00: QD1 LEU 87 + HG LEU 87 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 87 - HG LEU 387 far 2 100 3 - 2.5-5.6 QD1 LEU 84 - HG LEU 87 far 0 100 0 - 4.0-6.4 QD1 LEU 65 - HG LEU 87 far 0 96 0 - 4.0-7.2 QD1 LEU 65 - HG LEU 387 far 0 96 0 - 4.8-8.6 QD1 LEU 84 - HG LEU 387 far 0 100 0 - 5.8-7.3 QD2 LEU 89 - HG LEU 87 far 0 100 0 - 7.4-9.8 QD2 LEU 89 - HG LEU 387 far 0 100 0 - 8.3-12.9 Violated in 0 structures by 0.00 A. Peak 3127 from c13no.peaks (1.00, 1.81, 26.98 ppm; 3.74 A): 3 out of 6 assignments used, quality = 1.00: QD2 LEU 87 + HG LEU 87 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 87 + HG LEU 387 OK 89 100 100 90 1.6-3.4 8224=39, 3110/8278=26, 3109/2.1=25, ~8224=19...(12) ?HB3 LEU 73 + HG LEU 87 OK 24 100 30 81 3.4-6.5 1933/2.1=54, 204/203=30, 1895/3125=26, 1894/3132=19 HG LEU 65 - HG LEU 87 far 0 63 0 - 7.2-10.4 HG LEU 65 - HG LEU 387 far 0 63 0 - 7.8-11.4 Violated in 0 structures by 0.00 A. Peak 3128 from c13no.peaks (3.77, 1.81, 26.98 ppm; 4.53 A): 1 out of 6 assignments used, quality = 0.92: HA LEU 84 + HG LEU 87 OK 92 100 93 100 1.7-4.8 3123/2.1=83, 3124/2.1=82, 3131/3.0=55, 317=52...(17) HA LEU 84 - HG LEU 387 far 0 100 0 - 5.2-7.4 HA LYS 80 - HG LEU 87 far 0 73 0 - 7.1-10.1 HA LEU 62 - HG LEU 387 far 0 92 0 - 8.0-12.3 HA LEU 62 - HG LEU 87 far 0 92 0 - 8.5-11.1 HA LYS 80 - HG LEU 387 far 0 73 0 - 9.8-11.7 Violated in 1 structures by 0.01 A. Peak 3129 from c13no.peaks (1.72, 2.33, 42.26 ppm; 3.48 A): 0 out of 5 assignments used, quality = 0.00: HG2 ARG 70 + HB2 LEU 387 far 0 73 0 - 3.6-6.8 HG2 ARG 70 + HB2 LEU 87 far 0 73 0 - 5.2-9.7 HG LEU 89 + HB2 LEU 87 far 0 97 0 - 6.4-8.9 Violated in 20 structures by 1.05 A. Peak 3130 from c13no.peaks (0.28, 2.33, 42.26 ppm; 5.50 A increased from 5.21 A): 0 out of 6 assignments used, quality = 0.00: QD1 LEU 73 + HB2 LEU 87 far 17 100 18 - 5.0-6.4 QD2 LEU 62 + HB2 LEU 87 far 5 99 5 - 5.3-8.7 ?HB3 LEU 73 + HB2 LEU 87 far 3 39 8 - 5.3-6.6 QD1 LEU 73 + HB2 LEU 387 far 2 100 3 - 5.5-7.3 QD2 LEU 62 + HB2 LEU 387 far 2 99 3 - 5.5-10.0 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 7 assignments used, quality = 0.90: HA LEU 84 + HB2 LEU 87 OK 90 97 93 100 2.1-4.6 3123/3.1=60, 3128/3.0=59, 3124/3.1=59, 3017/4.0=51...(13) HA ARG 66 - HB2 LEU 387 poor 15 65 50 46 3.4-5.9 8226/3.1=31, ~2427=11, ~2413=7, 8226/354=6 HA ARG 66 - HB2 LEU 87 far 5 65 8 - 3.1-5.8 HA LEU 84 - HB2 LEU 387 far 0 97 0 - 7.0-8.9 HA LEU 62 - HB2 LEU 87 far 0 99 0 - 7.4-10.0 HA LYS 80 - HB2 LEU 87 far 0 89 0 - 7.8-9.6 HA LEU 62 - HB2 LEU 387 far 0 99 0 - 8.2-10.6 Violated in 2 structures by 0.06 A. Peak 3132 from c13no.peaks (-0.64, 1.81, 26.98 ppm; 4.52 A): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 73 + HG LEU 87 OK 100 100 100 100 1.5-3.6 2.1/3125=58, 1102/3100=53, 3133/2.1=50, ~3115=48...(16) QD2 LEU 73 + HG LEU 387 OK 67 100 68 100 3.5-5.2 2.1/8278=94, 8186/2.1=83, ~8270=69, ~8229=67...(12) Violated in 0 structures by 0.00 A. Peak 3133 from c13no.peaks (-0.64, 0.74, 27.63 ppm; 3.77 A): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 73 + QD1 LEU 87 OK 100 100 100 100 1.4-2.2 2.1/3115=57, 3.1/1933=52, 1932=41, 3134/2.1=39...(24) QD2 LEU 73 + QD1 LEU 387 OK 77 100 78 100 2.9-4.4 8186=92, ~8229=48, ~8278=45, ~8280=45...(13) Violated in 0 structures by 0.00 A. Peak 3134 from c13no.peaks (-0.64, 1.00, 24.39 ppm; 3.40 A): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 73 + QD2 LEU 87 OK 97 100 100 98 1.6-2.7 3133/2.1=32, 2.1/3110=29, 1102/1106=28, 1780=28...(20) QD2 LEU 73 + QD2 LEU 387 OK 97 100 100 97 1.7-3.1 2.1/8280=63, 8186/2.1=54, ~8270=40, ~8278=36...(10) 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 10 assignments used, quality = 1.00: QG1 VAL 88 + HB VAL 88 OK 100 100 100 100 2.1-2.1 2.1=100 QG1 VAL 88 - HB VAL 388 far 0 100 0 - 4.1-6.7 QG2 ILE 100 - HB2 PRO 126 far 0 89 0 - 6.3-13.7 QD2 LEU 86 - HB VAL 88 far 0 83 0 - 6.5-7.7 QD2 LEU 118 - HB2 PRO 126 far 0 92 0 - 7.4-18.1 QD1 LEU 93 - HB VAL 88 far 0 71 0 - 7.7-10.3 QD1 LEU 118 - HB2 PRO 126 far 0 68 0 - 8.4-18.3 QG2 ILE 100 - HB2 PRO 426 far 0 89 0 - 9.5-19.1 QD2 LEU 86 - HB VAL 388 far 0 83 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 3136 from c13no.peaks (1.12, 0.91, 21.81 ppm; 2.86 A): 1 out of 7 assignments used, quality = 1.00: QG2 VAL 88 + QG1 VAL 88 OK 100 100 100 100 1.9-2.1 2.1=100 QG2 VAL 88 - QG1 VAL 388 far 10 100 10 - 2.5-4.5 QG1 VAL 119 - QG1 VAL 88 far 0 76 0 - 7.3-8.9 QG1 VAL 119 - QG1 VAL 388 far 0 76 0 - 9.3-11.3 Violated in 0 structures by 0.00 A. Peak 3137 from c13no.peaks (0.91, 1.11, 24.39 ppm; 2.53 A): 1 out of 7 assignments used, quality = 1.00: QG1 VAL 88 + QG2 VAL 88 OK 100 100 100 100 1.9-2.1 2.1=100 QG1 VAL 88 - QG2 VAL 388 far 5 100 5 - 2.5-4.5 QD2 LEU 86 - QG2 VAL 88 far 0 83 0 - 4.8-5.9 QD2 LEU 86 - QG2 VAL 388 far 0 83 0 - 6.6-7.7 QD1 LEU 93 - QG2 VAL 88 far 0 71 0 - 7.8-9.5 Violated in 0 structures by 0.00 A. Peak 3138 from c13no.peaks (1.74, 3.72, 67.96 ppm; 4.43 A): 0 out of 9 assignments used, quality = 0.00: HB2 LEU 62 + HA VAL 88 far 0 87 0 - 5.7-7.6 HB2 LEU 62 + HA VAL 388 far 0 87 0 - 6.2-10.8 HG LEU 89 + HA VAL 88 far 0 100 0 - 6.3-7.8 HB2 LEU 86 + HA VAL 88 far 0 57 0 - 6.5-7.9 QB LEU 84 + HA VAL 88 far 0 81 0 - 7.4-9.0 HG2 ARG 70 + HA VAL 88 far 0 97 0 - 7.4-11.7 QB LEU 84 + HA VAL 388 far 0 81 0 - 8.0-9.6 HG2 ARG 70 + HA VAL 388 far 0 97 0 - 8.0-11.7 Violated in 20 structures by 1.01 A. Peak 3139 from c13no.peaks (1.88, 3.72, 67.96 ppm; 5.50 A increased from 4.67 A): 3 out of 6 assignments used, quality = 0.94: QB ARG 66 + HA VAL 388 OK 79 85 93 100 3.8-5.5 2448/3.0=68, 8199/3.2=66, ~3144=54, ~2412=51...(16) QB ARG 66 + HA VAL 88 OK 59 85 70 100 3.9-6.1 ~3844=62, ~2429=62, ~8234=54, 6.3/3140=45...(13) HB3 PRO 112 + HA VAL 88 OK 31 63 50 100 4.4-6.6 ~3794=68, ~3777=63, ~3789=58, ~3778=57...(12) QB ALA 61 - HA VAL 88 far 0 95 0 - 5.8-8.4 HB3 PRO 112 - HA VAL 388 far 0 63 0 - 9.3-11.5 QB ALA 61 - HA VAL 388 far 0 95 0 - 9.8-11.2 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 4 assignments used, quality = 0.92: QD2 LEU 65 + HA VAL 88 OK 92 97 98 98 1.6-4.9 291/88=66, 1153/3155=48, 2405/3154=37, 2409/3158=37...(8) QD2 LEU 65 - HA VAL 388 far 0 97 0 - 5.9-7.9 HG2 ARG 44 - HA VAL 88 far 0 89 0 - 6.9-8.9 Violated in 1 structures by 0.01 A. Peak 3141 from c13no.peaks (0.30, 3.72, 67.96 ppm; 5.12 A): 1 out of 6 assignments used, quality = 0.97: QD2 LEU 62 + HA VAL 88 OK 97 97 100 100 3.7-4.9 2316/3.0=72, 8207/3.2=66, 1133/3.6=51, 2310/3154=50...(13) QD2 LEU 62 - HA VAL 388 far 7 97 8 - 4.9-8.8 HB3 ARG 44 - HA VAL 88 far 0 100 0 - 7.9-10.1 QD1 LEU 73 - HA VAL 88 far 0 90 0 - 8.3-9.6 QD1 LEU 73 - HA VAL 388 far 0 90 0 - 9.2-10.5 Violated in 0 structures by 0.00 A. Peak 3142 from c13no.peaks (2.32, 1.11, 24.39 ppm; 2.97 A): 1 out of 4 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 poor 20 100 20 - 2.3-3.8 HB VAL 88 - QG2 VAL 388 far 0 100 0 - 3.5-5.5 HB2 LEU 87 - QG2 VAL 388 far 0 100 0 - 3.8-6.2 Violated in 0 structures by 0.00 A. Peak 3143 from c13no.peaks (2.33, 0.91, 21.81 ppm; 2.92 A): 1 out of 7 assignments used, quality = 0.99: HB VAL 88 + QG1 VAL 88 OK 99 99 100 100 2.1-2.1 2.1=100 HB2 LEU 87 - QG1 VAL 88 far 0 100 0 - 3.9-5.8 HB VAL 88 - QG1 VAL 388 far 0 99 0 - 4.1-6.7 HB2 LEU 87 - QG1 VAL 388 far 0 100 0 - 5.6-8.5 HG3 GLU 60 - QG1 VAL 388 far 0 73 0 - 6.3-10.4 HG3 GLU 60 - QG1 VAL 88 far 0 73 0 - 7.2-12.2 HB2 LEU 87 - QG1 VAL 77 far 0 100 0 - 9.9-11.8 Violated in 0 structures by 0.00 A. Peak 3144 from c13no.peaks (1.60, 1.11, 24.39 ppm; 3.52 A): 2 out of 12 assignments used, quality = 0.96: QG ARG 66 + QG2 VAL 388 OK 94 99 100 96 1.7-3.5 2.1/3145=43, 2412/2.1=37, 2411=35, ~3147=29...(14) QG ARG 66 + QG2 VAL 88 OK 23 99 28 85 2.1-5.1 3.4/2429=51, 2.1/3145=32, 2411=23, 942/944=19...(9) QB ALA 95 - QG2 VAL 88 far 0 95 0 - 5.4-6.7 QB ALA 95 - QG2 VAL 388 far 0 95 0 - 6.4-7.5 QG ARG 48 - QG2 VAL 88 far 0 85 0 - 6.4-8.1 QB ALA 43 - QG2 VAL 88 far 0 97 0 - 7.4-8.8 QG ARG 48 - QG2 VAL 388 far 0 85 0 - 8.7-10.7 QB ALA 43 - QG2 VAL 388 far 0 97 0 - 9.3-9.9 QG ARG 74 - QG2 VAL 88 far 0 95 0 - 9.8-11.1 QG ARG 74 - QG2 VAL 388 far 0 95 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 3145 from c13no.peaks (1.85, 1.11, 24.39 ppm; 3.18 A): 2 out of 9 assignments used, quality = 0.96: QB ARG 66 + QG2 VAL 388 OK 88 95 100 93 1.5-2.3 2.1/3144=45, 3147/2.1=44, 2425=30, 2448/4.0=21...(11) QB ARG 66 + QG2 VAL 88 OK 67 95 88 81 1.7-3.8 2.5/2429=52, 2425=27, 3.3/944=19, 2.1/2411=16...(7) HG2 GLN 91 - QG2 VAL 88 far 10 97 10 - 3.0-5.2 HG3 PRO 112 - QG2 VAL 88 far 3 68 5 - 2.9-5.9 HG3 PRO 112 - QG2 VAL 388 far 0 68 0 - 5.1-7.8 HG2 GLN 91 - QG2 VAL 388 far 0 97 0 - 5.2-6.9 HG LEU 84 - QG2 VAL 388 far 0 60 0 - 7.1-10.2 HG LEU 84 - QG2 VAL 88 far 0 60 0 - 7.3-8.9 HG LEU 96 - QG2 VAL 88 far 0 68 0 - 9.4-13.2 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): 3 out of 14 assignments used, quality = 0.93: QB GLU 76 + QG1 VAL 77 OK 75 77 100 97 2.9-3.9 4.0/2763=50, 2.5/2779=41, 3.1/1007=39, 5.6=36...(10) QB GLU 76 + QG1 VAL 377 OK 64 77 93 89 1.9-4.2 2.5/2779=42, ~8159=38, 1731/2.1=31, 2.5/8200=23...(8) QG PRO 75 + QG1 VAL 77 OK 27 86 38 84 3.4-4.4 3.5/2694=27, 3286/2763=27, 4.8/1007=26, ~1735=15...(11) QG PRO 75 - QG1 VAL 377 poor 17 86 20 - 3.3-4.6 HB2 LEU 65 - QG1 VAL 88 far 8 78 10 - 3.4-5.8 QB ARG 70 - QG1 VAL 388 far 0 97 0 - 5.7-8.3 HB2 LEU 65 - QG1 VAL 388 far 0 78 0 - 5.9-8.1 QB ARG 70 - QG1 VAL 88 far 0 97 0 - 6.5-8.4 HG LEU 93 - QG1 VAL 88 far 0 63 0 - 6.9-9.4 QB ARG 70 - QG1 VAL 377 far 0 97 0 - 7.0-8.2 QB ARG 70 - QG1 VAL 77 far 0 97 0 - 7.6-8.6 HB2 PRO 109 - QG1 VAL 88 far 0 78 0 - 8.9-10.5 HB VAL 104 - QG1 VAL 88 far 0 100 0 - 9.1-12.0 HB3 GLU 81 - QG1 VAL 88 far 0 60 0 - 9.6-13.7 Violated in 0 structures by 0.00 A. Peak 3147 from c13no.peaks (1.86, 0.91, 21.81 ppm; 3.19 A): 1 out of 9 assignments used, quality = 0.41: QB ARG 66 + QG1 VAL 388 OK 41 100 43 96 1.8-4.2 941/945=36, 3145/2.1=36, 2.1/2412=29, 2426=28...(17) HG2 GLN 91 - QG1 VAL 88 poor 17 87 38 51 1.6-5.1 5.2/1159=19, 5.4/1169=17, 1.8/8197=13, 7.8/150=7...(7) QB ARG 66 - QG1 VAL 88 far 0 100 0 - 3.8-5.2 HG2 GLN 91 - QG1 VAL 388 far 0 87 0 - 5.7-7.8 HB2 LYS 80 - QG1 VAL 77 far 0 88 0 - 7.1-7.8 HG LEU 96 - QG1 VAL 88 far 0 87 0 - 7.2-10.9 HB3 PRO 109 - QG1 VAL 88 far 0 57 0 - 7.9-9.2 HB2 LYS 80 - QG1 VAL 377 far 0 88 0 - 7.9-9.2 HG LEU 96 - QG1 VAL 388 far 0 87 0 - 9.9-13.0 Violated in 10 structures by 0.36 A. Peak 3148 from c13no.peaks (0.29, 1.11, 24.39 ppm; 4.24 A increased from 3.77 A): 2 out of 7 assignments used, quality = 1.00: QD2 LEU 62 + QG2 VAL 88 OK 100 100 100 100 1.6-4.3 8207/2.1=72, 2316/4.0=44, 3141/676=44, ~2270=40...(16) QD2 LEU 62 + QG2 VAL 388 OK 63 100 73 87 2.3-5.7 ~8300=58, 5.9/3151=30, 2262/2.1=28, ~2270=12...(8) QD1 LEU 73 - QG2 VAL 88 far 0 99 0 - 6.2-7.5 QD1 LEU 73 - QG2 VAL 388 far 0 99 0 - 6.4-7.8 HB3 ARG 44 - QG2 VAL 88 far 0 99 0 - 8.9-10.3 Violated in 0 structures by 0.00 A. Peak 3149 from c13no.peaks (2.54, 1.11, 24.39 ppm; 3.54 A): 0 out of 2 assignments used, quality = 0.00: HG2 PRO 112 + QG2 VAL 88 far 0 100 0 - 4.1-5.9 HG2 PRO 112 + QG2 VAL 388 far 0 100 0 - 5.5-7.5 Violated in 20 structures by 1.31 A. Peak 3150 from c13no.peaks (3.10, 1.11, 24.39 ppm; 4.78 A increased from 4.03 A): 3 out of 6 assignments used, quality = 0.96: HD2 ARG 66 + QG2 VAL 388 OK 90 96 95 99 1.8-4.9 2.5/3144=74, 3.2/3145=50, ~2412=45, ~3147=39...(13) HD2 ARG 66 + QG2 VAL 88 OK 37 96 43 91 2.6-6.7 184/2429=56, 3.2/2425=38, 2.5/2411=32, 2441/944=27...(7) HB2 PHE 92 + QG2 VAL 88 OK 27 100 28 97 3.9-6.2 ~150=61, ~2760=47, ~142=42, 3168/5.8=37...(9) HB2 PHE 92 - QG2 VAL 388 far 0 100 0 - 5.9-7.9 HA CYS 69 - QG2 VAL 88 far 0 92 0 - 6.1-7.7 HA CYS 69 - QG2 VAL 388 far 0 92 0 - 8.0-9.1 Violated in 0 structures by 0.00 A. Peak 3151 from c13no.peaks (4.07, 1.11, 24.39 ppm; 4.12 A increased from 3.66 A): 1 out of 7 assignments used, quality = 0.27: HA ALA 63 + QG2 VAL 388 OK 27 63 88 49 2.2-4.6 ~8198=17, ~8205=13, 2319/3162=12, 5.9/3148=11...(6) HA ALA 63 - QG2 VAL 88 poor 19 63 30 - 3.2-5.0 HA GLU 85 - QG2 VAL 88 far 0 100 0 - 5.0-6.7 HA LEU 68 - QG2 VAL 88 far 0 99 0 - 6.7-8.8 HA GLU 85 - QG2 VAL 388 far 0 100 0 - 7.0-8.9 HA LEU 68 - QG2 VAL 388 far 0 99 0 - 8.3-9.2 HA ALA 43 - QG2 VAL 88 far 0 68 0 - 9.7-11.5 Violated in 2 structures by 0.04 A. Peak 3152 from c13no.peaks (7.95, 2.32, 32.08 ppm; 4.69 A increased from 4.41 A): 1 out of 6 assignments used, quality = 0.26: H GLY 128 + HB2 PRO 126 OK 26 89 100 30 2.6-4.5 7.1=29 H ARG 70 - HB VAL 88 far 0 96 0 - 6.7-8.8 H GLY 121 - HB2 PRO 126 far 0 80 0 - 7.6-16.3 H ALA 115 - HB VAL 88 far 0 100 0 - 8.0-10.7 H VAL 104 - HB2 PRO 126 far 0 80 0 - 8.2-19.5 H ARG 70 - HB VAL 388 far 0 96 0 - 8.4-10.2 Violated in 0 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 = 0.95: HZ PHE 47 + HA VAL 88 OK 95 96 100 100 2.1-3.7 88=91, 2.2/3154=67, 321/3.0=39, 1150/3155=34...(9) H LEU 86 - HA VAL 88 far 0 100 0 - 6.9-7.5 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 6 assignments used, quality = 1.00: QE PHE 47 + HA VAL 88 OK 100 100 100 100 1.5-3.0 95=96, 2.2/88=85, 316/3.2=65, 2762/3.2=33...(13) HH2 TRP 72 - HA VAL 88 far 0 63 0 - 5.4-6.4 HZ2 TRP 72 - HA VAL 88 far 0 100 0 - 5.9-6.9 H GLU 67 - HA VAL 88 far 0 87 0 - 6.0-7.9 H GLU 67 - HA VAL 388 far 0 87 0 - 7.4-8.6 QE PHE 47 - HA VAL 388 far 0 100 0 - 9.5-11.1 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 99 100 100 2.5-3.8 1159/3.2=74, 1150/3153=67, 413/3158=56, 1153/3140=47...(11) H ALA 115 - HA VAL 88 far 0 76 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 3156 from c13no.peaks (8.52, 3.72, 67.96 ppm; 4.80 A): 1 out of 4 assignments used, quality = 0.96: H LEU 89 + HA VAL 88 OK 96 96 100 100 3.4-3.6 3.6=100 H LEU 68 - HA VAL 88 far 0 99 0 - 6.3-8.2 H LEU 89 - HA VAL 388 far 0 96 0 - 8.5-11.0 H LEU 68 - HA VAL 388 far 0 99 0 - 9.7-10.9 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 2 assignments used, quality = 0.92: H VAL 88 + HA VAL 88 OK 92 92 100 100 2.9-2.9 3.0=100 H VAL 88 - HA VAL 388 far 0 92 0 - 8.2-10.1 Violated in 0 structures by 0.00 A. Peak 3158 from c13no.peaks (9.17, 3.72, 67.96 ppm; 5.04 A): 1 out of 1 assignment used, quality = 0.92: H PHE 92 + HA VAL 88 OK 92 92 100 100 2.3-3.9 1169/3.2=70, 413/3155=63, 1165/3.0=60, 2317/3141=48...(10) Violated in 0 structures by 0.00 A. Peak 3159 from c13no.peaks (8.53, 2.32, 32.08 ppm; 4.37 A): 1 out of 5 assignments used, quality = 0.81: H LEU 89 + HB VAL 88 OK 81 81 100 100 1.6-4.3 4.5=92, 3166/2.1=83, 365/3.9=58, 1138/2.1=43...(10) H LEU 68 - HB VAL 88 far 0 90 0 - 6.5-10.4 H LEU 68 - HB VAL 388 far 0 90 0 - 7.3-10.6 H LEU 89 - HB VAL 388 far 0 81 0 - 7.6-10.4 H ALA 116 - HB VAL 88 far 0 76 0 - 8.4-10.6 Violated in 0 structures by 0.00 A. Peak 3160 from c13no.peaks (8.98, 2.32, 32.08 ppm; 3.87 A): 1 out of 2 assignments used, quality = 0.92: H VAL 88 + HB VAL 88 OK 92 92 100 100 2.6-3.9 3.9=94, 3161/2.1=82, 2768/2.1=67, 401/1130=57...(13) H VAL 88 - HB VAL 388 far 0 92 0 - 6.9-9.5 Violated in 1 structures by 0.00 A. Peak 3161 from c13no.peaks (8.98, 1.11, 24.39 ppm; 3.32 A): 1 out of 2 assignments used, quality = 0.92: H VAL 88 + QG2 VAL 88 OK 92 92 100 100 2.0-2.8 1121=92, 3.0/676=55, 3160/2.1=52, 2768/2.1=50...(16) H VAL 88 - QG2 VAL 388 far 0 92 0 - 4.3-6.1 Violated in 0 structures by 0.00 A. Peak 3162 from c13no.peaks (8.66, 1.11, 24.39 ppm; 4.11 A): 2 out of 2 assignments used, quality = 0.99: H ARG 66 + QG2 VAL 88 OK 92 97 100 95 1.7-4.0 3.0/2429=73, 944=52, 3.3/3145=31, 942/2411=19...(9) H ARG 66 + QG2 VAL 388 OK 86 97 90 99 2.8-4.2 945/2.1=74, 944=45, 4.3/3144=41, 3.3/3145=41...(11) 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 4 assignments used, quality = 0.60: H LEU 89 + QG2 VAL 88 OK 60 60 100 100 2.6-3.8 4.1=100 H LEU 68 - QG2 VAL 88 far 0 73 0 - 4.6-6.9 H LEU 89 - QG2 VAL 388 far 0 60 0 - 4.9-6.9 H LEU 68 - QG2 VAL 388 far 0 73 0 - 6.0-6.9 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 8 assignments used, quality = 0.98: QE PHE 47 + QG2 VAL 88 OK 98 98 100 100 2.7-3.9 316=96, 95/3.2=56, ~88=35, ~3153=33...(14) H GLU 67 - QG2 VAL 88 far 2 97 3 - 4.1-6.0 H GLU 67 - QG2 VAL 388 far 0 97 0 - 4.1-5.1 HH2 TRP 72 - QG2 VAL 88 far 0 83 0 - 4.8-5.5 QE PHE 47 - QG2 VAL 388 far 0 98 0 - 5.5-6.5 HZ2 TRP 72 - QG2 VAL 88 far 0 95 0 - 5.9-6.9 HH2 TRP 72 - QG2 VAL 388 far 0 83 0 - 6.4-7.8 HZ2 TRP 72 - QG2 VAL 388 far 0 95 0 - 7.7-9.6 Violated in 0 structures by 0.00 A. Peak 3165 from c13no.peaks (7.23, 1.11, 24.39 ppm; 4.17 A): 0 out of 2 assignments used, quality = 0.00: QD PHE 47 + QG2 VAL 88 far 0 87 0 - 4.3-5.3 QD PHE 47 + QG2 VAL 388 far 0 87 0 - 6.4-7.2 Violated in 20 structures by 0.66 A. Peak 3166 from c13no.peaks (8.53, 0.91, 21.81 ppm; 3.89 A): 1 out of 8 assignments used, quality = 0.80: H LEU 89 + QG1 VAL 88 OK 80 81 100 100 1.5-3.5 4.1=83, 1130/2.1=68, 365/1122=46, 3813/3777=37...(17) H SER 79 - QG1 VAL 77 far 0 95 0 - 6.0-7.0 H LEU 68 - QG1 VAL 388 far 0 90 0 - 6.1-8.4 H ALA 116 - QG1 VAL 88 far 0 76 0 - 6.3-7.5 H LEU 89 - QG1 VAL 388 far 0 81 0 - 6.7-8.4 H LEU 68 - QG1 VAL 88 far 0 90 0 - 7.1-8.7 H SER 79 - QG1 VAL 377 far 0 95 0 - 7.9-9.6 H ALA 116 - QG1 VAL 388 far 0 76 0 - 9.1-10.9 Violated in 2 structures by 0.00 A. Peak 3167 from c13no.peaks (8.98, 0.91, 21.81 ppm; 3.95 A increased from 3.71 A): 1 out of 2 assignments used, quality = 0.76: H VAL 88 + QG1 VAL 88 OK 76 76 100 100 2.0-3.9 4.0=98, 3161/2.1=82, 3160/2.1=70, 401/4.1=42...(17) H VAL 88 - QG1 VAL 388 far 0 76 0 - 6.1-7.9 Violated in 0 structures by 0.00 A. Peak 3168 from c13no.peaks (3.11, 3.94, 59.00 ppm; 4.75 A increased from 4.00 A): 1 out of 5 assignments used, quality = 0.93: HB2 PHE 92 + HA LEU 89 OK 93 100 100 94 2.7-4.8 2.4/3192=57, 3185/856=38, 4.0/2935=33, 473/3.0=29...(7) HD2 ARG 66 - HA LEU 389 far 16 89 18 - 3.6-7.1 HE2 LYS 80 - HA GLN 82 far 0 52 0 - 7.2-8.3 HD2 ARG 66 - HA GLN 382 far 0 67 0 - 8.1-11.6 HD2 ARG 66 - HA LEU 89 far 0 89 0 - 8.6-13.9 Violated in 2 structures by 0.00 A. Peak 3169 from c13no.peaks (0.74, 1.33, 42.58 ppm; 3.77 A): 2 out of 13 assignments used, quality = 1.00: QD2 LEU 89 + HB3 LEU 89 OK 100 100 100 100 2.3-3.2 3.1=100 QD1 LEU 87 +?HB3 LEU 73 OK 20 51 93 43 1.8-4.0 3133/1781=24, 3049/3051=19, 3095/191=8 QD1 LEU 84 -?HB3 LEU 73 far 1 51 3 - 2.9-6.6 QD1 LEU 87 - HB3 LEU 89 far 0 100 0 - 5.3-7.7 QD1 LEU 65 - HB3 LEU 89 far 0 96 0 - 5.6-8.8 QD1 LEU 65 - HB3 LEU 389 far 0 96 0 - 6.3-9.0 QD1 LEU 84 - HB3 LEU 89 far 0 100 0 - 7.1-9.3 QD1 LEU 87 - HB3 LEU 389 far 0 100 0 - 8.0-11.5 Violated in 0 structures by 0.00 A. Peak 3170 from c13no.peaks (1.74, 1.33, 42.58 ppm; 3.76 A): 1 out of 15 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 - 4.3-6.5 QB LEU 84 - HB3 LEU 89 far 0 96 0 - 5.4-7.6 HG3 PRO 109 - HB3 LEU 89 far 0 100 0 - 7.7-12.6 HG2 ARG 70 - HB3 LEU 389 far 0 100 0 - 8.1-11.4 HB2 LEU 62 - HB3 LEU 389 far 0 98 0 - 8.7-13.0 HB2 LEU 62 - HB3 LEU 89 far 0 98 0 - 8.9-10.6 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 9 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 - 3.9-5.3 HG3 GLU 67 - HB3 LEU 389 far 0 89 0 - 6.5-10.0 HG3 GLU 114 - HB3 LEU 89 far 0 100 0 - 6.8-10.2 HB2 GLN 64 - HB3 LEU 389 far 0 96 0 - 7.7-11.3 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 7 assignments used, quality = 1.00: HB3 LEU 89 + HB2 LEU 89 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 86 - HB2 LEU 89 far 0 100 0 - 4.8-7.9 HB3 LEU 62 - HB2 LEU 89 far 0 76 0 - 7.1-9.1 HB3 LEU 65 - HB2 LEU 89 far 0 96 0 - 7.3-9.6 HB3 LEU 62 - HB2 LEU 389 far 0 76 0 - 7.9-13.3 HB3 LEU 65 - HB2 LEU 389 far 0 96 0 - 8.2-12.6 Violated in 0 structures by 0.00 A. Peak 3173 from c13no.peaks (1.34, 1.73, 26.66 ppm; 4.25 A): 1 out of 5 assignments used, quality = 1.00: HB3 LEU 89 + HG LEU 89 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LEU 86 - HG LEU 89 far 0 100 0 - 4.8-8.9 HB3 LEU 62 - HG LEU 89 far 0 76 0 - 7.8-10.6 HB3 LEU 65 - HG LEU 89 far 0 96 0 - 8.0-11.2 HB3 LEU 62 - HG LEU 389 far 0 76 0 - 9.7-14.6 Violated in 0 structures by 0.00 A. Peak 3174 from c13no.peaks (0.74, 1.73, 26.66 ppm; 3.33 A): 1 out of 6 assignments used, quality = 1.00: QD2 LEU 89 + HG LEU 89 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 65 - HG LEU 89 far 0 96 0 - 6.2-10.2 QD1 LEU 87 - HG LEU 89 far 0 100 0 - 6.7-9.6 QD1 LEU 65 - HG LEU 389 far 0 96 0 - 7.0-10.2 QD1 LEU 84 - HG LEU 89 far 0 100 0 - 7.7-10.9 QD1 LEU 87 - HG LEU 389 far 0 100 0 - 8.7-13.0 Violated in 0 structures by 0.00 A. Peak 3176 from c13no.peaks (2.28, 1.73, 26.66 ppm; 4.35 A): 1 out of 5 assignments used, quality = 0.96: HB2 LEU 89 + HG LEU 89 OK 96 96 100 100 2.2-3.0 3.0=100 HG3 GLU 85 - HG LEU 89 far 13 85 15 - 3.4-6.7 HG3 GLU 114 - HG LEU 89 far 0 99 0 - 4.6-8.4 HG3 GLU 67 - HG LEU 389 far 0 73 0 - 6.3-11.6 HB2 GLN 64 - HG LEU 389 far 0 100 0 - 7.3-13.1 Violated in 0 structures by 0.00 A. Peak 3177 from c13no.peaks (0.29, 3.94, 59.00 ppm; 5.50 A increased from 4.66 A): 1 out of 5 assignments used, quality = 0.65: QD2 LEU 62 + HA LEU 89 OK 65 100 65 100 3.4-6.0 1133/3.0=68, 147/3192=61, 3141/5.4=51, 8207/5.8=48...(9) QD2 LEU 62 - HA LEU 389 far 0 100 0 - 6.4-8.3 QD1 LEU 73 - HA GLN 82 far 0 77 0 - 8.4-10.0 QD1 LEU 73 - HA GLN 382 far 0 77 0 - 9.9-11.5 Violated in 9 structures by 0.10 A. Peak 3178 from c13no.peaks (1.34, 0.81, 26.01 ppm; 3.28 A): 1 out of 8 assignments used, quality = 1.00: HB3 LEU 89 + QD1 LEU 89 OK 100 100 100 100 1.9-3.0 3.1=100 HB3 LEU 86 - QD1 LEU 89 far 0 100 0 - 3.8-7.2 HB3 LEU 65 - QD1 LEU 89 far 0 96 0 - 7.2-9.6 HB3 LEU 62 - QD1 LEU 89 far 0 76 0 - 7.7-9.5 HB3 LEU 86 - QD1 LEU 45 far 0 61 0 - 8.9-15.1 HB3 LEU 62 - QD1 LEU 389 far 0 76 0 - 9.2-12.9 HB3 LEU 65 - QD1 LEU 389 far 0 96 0 - 9.7-11.9 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 13 assignments used, quality = 1.00: HG LEU 89 + QD1 LEU 89 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 45 + QD1 LEU 45 OK 45 45 100 100 1.9-2.7 3.1=96, ~1942=39, 1.8/1939=25, ~764=22...(11) HB2 LEU 86 - QD1 LEU 89 far 2 63 3 - 3.1-6.5 QB LEU 84 - QD1 LEU 89 far 0 85 0 - 5.0-7.4 HG3 PRO 109 - QD1 LEU 89 far 0 96 0 - 5.5-9.1 HG2 ARG 70 - QD1 LEU 389 far 0 99 0 - 7.7-11.3 HB3 ARG 108 - QD1 LEU 89 far 0 65 0 - 7.9-10.9 HB2 ARG 108 - QD1 LEU 89 far 0 65 0 - 8.2-12.0 HB2 LEU 62 - QD1 LEU 89 far 0 90 0 - 8.6-10.5 HB2 LEU 62 - QD1 LEU 389 far 0 90 0 - 8.7-13.0 HB2 LEU 86 - QD1 LEU 45 far 0 31 0 - 9.3-14.1 QD LYS 80 - QD1 LEU 89 far 0 100 0 - 10.0-12.2 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 8 assignments used, quality = 0.96: HB2 LEU 89 + QD1 LEU 89 OK 96 96 100 100 1.9-3.2 3.1=100 HG3 GLU 85 - QD1 LEU 89 lone 0 85 38 0 2.7-4.9 HG3 GLU 114 - QD1 LEU 89 far 0 99 0 - 4.2-7.4 HB2 PRO 38 - QD1 LEU 45 far 0 56 0 - 5.2-7.4 HG3 GLU 67 - QD1 LEU 389 far 0 73 0 - 6.0-10.1 HG2 PRO 40 - QD1 LEU 45 far 0 56 0 - 7.0-9.8 HB2 GLN 64 - QD1 LEU 389 far 0 100 0 - 7.8-10.6 QB GLN 107 - QD1 LEU 89 far 0 81 0 - 9.2-11.0 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 - 5.2-9.9 Violated in 0 structures by 0.00 A. Peak 3182 from c13no.peaks (2.28, 0.74, 23.43 ppm; 3.66 A): 1 out of 10 assignments used, quality = 0.96: HB2 LEU 89 + QD2 LEU 89 OK 96 96 100 100 1.9-3.2 3.1=100 HG3 GLU 114 - QD2 LEU 89 far 5 99 5 - 3.6-6.1 HG3 GLU 85 - QD2 LEU 89 far 0 85 0 - 4.9-7.1 HB2 GLN 64 - QD2 LEU 389 far 0 100 0 - 5.7-10.5 HG3 GLU 67 - QD2 LEU 389 far 0 73 0 - 6.0-10.4 HB2 PRO 38 - QD2 LEU 45 far 0 94 0 - 6.4-9.9 HG2 PRO 40 - QD2 LEU 45 far 0 94 0 - 7.0-10.7 QB GLN 107 - QD2 LEU 89 far 0 81 0 - 7.2-9.9 HB2 GLN 64 - QD2 LEU 45 far 0 98 0 - 9.6-12.7 HG2 PRO 58 - QD2 LEU 389 far 0 89 0 - 9.9-11.4 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 11 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 - 2.4-3.2 HG3 PRO 109 - QD2 LEU 89 far 0 96 0 - 3.6-8.4 QB LEU 84 - QD2 LEU 89 far 0 85 0 - 5.2-8.8 HB2 LEU 86 - QD2 LEU 89 far 0 63 0 - 5.2-8.4 HB2 LEU 62 - QD2 LEU 389 far 0 90 0 - 6.5-11.4 HB2 LEU 62 - QD2 LEU 89 far 0 90 0 - 6.9-9.2 HB3 ARG 108 - QD2 LEU 89 far 0 65 0 - 7.0-11.2 HB2 ARG 108 - QD2 LEU 89 far 0 65 0 - 7.4-12.0 HG2 ARG 70 - QD2 LEU 389 far 0 99 0 - 8.1-11.7 HB2 LEU 86 - QD2 LEU 45 far 0 59 0 - 9.3-13.3 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 8 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 - 5.9-8.1 HB3 LEU 86 - QD2 LEU 89 far 0 100 0 - 6.0-8.5 HB3 LEU 62 - QD2 LEU 389 far 0 76 0 - 6.8-11.7 HB3 LEU 65 - QD2 LEU 89 far 0 96 0 - 7.2-9.1 HB3 LEU 65 - QD2 LEU 389 far 0 96 0 - 7.9-11.7 HB3 LEU 86 - QD2 LEU 45 far 0 98 0 - 8.8-14.4 HB3 LEU 65 - QD2 LEU 45 far 0 92 0 - 9.4-11.1 Violated in 1 structures by 0.00 A. Peak 3185 from c13no.peaks (3.10, 0.74, 23.43 ppm; 5.31 A increased from 4.25 A): 2 out of 5 assignments used, quality = 0.92: HB2 PHE 92 + QD2 LEU 89 OK 90 100 95 94 3.5-5.4 3168/856=77, 3234=45, 1158/1154=31, 473/3198=29...(6) HD2 ARG 66 + QD2 LEU 389 OK 21 97 43 52 3.1-7.2 473/4.8=28, 3150/6.5=23, 2.5/2413=8, 2808/6.5=4 HB2 CYS 49 - QD2 LEU 45 poor 19 83 43 54 3.5-6.8 2002/6.3=34, 7.3/748=30 HA CYS 69 - QD2 LEU 45 far 0 85 0 - 7.5-9.8 HD2 ARG 66 - QD2 LEU 89 far 0 97 0 - 9.1-13.6 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 4 assignments used, quality = 0.74: H GLU 90 + HG LEU 89 OK 74 85 88 100 2.0-5.4 1145=83, 3.6/363=80, 1144/3.0=74, 1146/3.0=73...(9) H GLY 94 - HG LEU 89 far 0 98 0 - 8.3-11.9 H ALA 61 - HG LEU 389 far 0 76 0 - 9.1-14.8 H ALA 117 - HG LEU 89 far 0 99 0 - 9.9-13.6 Violated in 5 structures by 0.06 A. Peak 3187 from c13no.peaks (8.51, 1.73, 26.66 ppm; 5.15 A): 1 out of 4 assignments used, quality = 1.00: H LEU 89 + HG LEU 89 OK 100 100 100 100 3.7-4.9 5.2=94, 3198/2.1=93, 1131/3.0=92, 3.0/363=89...(12) H LEU 68 - HG LEU 389 far 0 100 0 - 7.6-12.1 H ALA 116 - HG LEU 89 far 0 100 0 - 8.1-11.2 H GLN 59 - HG LEU 389 far 0 85 0 - 10.0-14.7 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 5 assignments used, quality = 0.99: H LEU 89 + HB3 LEU 89 OK 99 99 100 100 2.1-3.2 3.9=100 H LEU 68 - HB3 LEU 389 far 0 95 0 - 7.6-10.5 H ALA 116 - HB3 LEU 89 far 0 99 0 - 9.9-11.0 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 3 assignments used, quality = 1.00: H LEU 89 + HB2 LEU 89 OK 100 100 100 100 2.2-3.7 3.9=100 H LEU 68 - HB2 LEU 389 far 0 100 0 - 6.8-11.1 H ALA 116 - HB2 LEU 89 far 0 100 0 - 8.7-11.1 Violated in 0 structures by 0.00 A. Peak 3190 from c13no.peaks (7.86, 3.94, 59.00 ppm; 3.74 A): 1 out of 4 assignments used, quality = 0.76: H GLN 82 + HA GLN 82 OK 76 76 100 100 2.7-2.9 3.0=100 H GLU 85 - HA GLN 82 far 0 75 0 - 4.0-4.7 H GLU 85 - HA LEU 89 far 0 96 0 - 7.3-8.9 HE21 GLN 71 - HA GLN 382 far 0 82 0 - 8.9-11.7 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 6 assignments used, quality = 1.00: H LEU 89 + HA LEU 89 OK 100 100 100 100 2.4-2.7 3.0=100 H ALA 116 - HA LEU 89 far 0 100 0 - 7.3-8.4 H GLN 59 - HA LEU 389 far 0 85 0 - 8.5-11.2 H LEU 68 - HA LEU 389 far 0 100 0 - 8.8-10.5 H LEU 89 - HA GLN 82 far 0 83 0 - 9.1-10.8 H LEU 68 - HA GLN 382 far 0 82 0 - 9.8-12.4 Violated in 0 structures by 0.00 A. Peak 3192 from c13no.peaks (6.91, 3.94, 59.00 ppm; 5.50 A increased from 4.99 A): 1 out of 4 assignments used, quality = 0.61: QD PHE 92 + HA LEU 89 OK 61 98 63 99 4.4-6.4 2.4/3168=88, 147/3177=61, 150/5.8=57, 142/6.1=41...(6) HZ PHE 92 - HA LEU 89 far 0 89 0 - 7.8-10.0 HE22 GLN 59 - HA LEU 389 far 0 100 0 - 8.7-11.3 QD PHE 92 - HA LEU 389 far 0 98 0 - 9.6-11.7 Violated in 10 structures by 0.21 A. Peak 3193 from c13no.peaks (5.03, 0.81, 26.01 ppm; 4.02 A): 1 out of 1 assignment used, quality = 0.79: HA SER 111 + QD1 LEU 89 OK 79 96 93 90 2.0-4.1 3737=68, 3.8/3775=28, ~3199=28, 3.8/3753=27...(6) Violated in 3 structures by 0.01 A. Peak 3194 from c13no.peaks (7.46, 0.81, 26.01 ppm; 4.28 A): 0 out of 1 assignment used, quality = 0.00: H SER 111 + QD1 LEU 89 far 15 100 15 - 3.8-5.9 Violated in 18 structures by 0.92 A. Peak 3195 from c13no.peaks (8.11, 0.81, 26.01 ppm; 4.61 A): 1 out of 4 assignments used, quality = 0.59: H LEU 45 + QD1 LEU 45 OK 59 59 100 100 1.9-4.2 4.4=100 H LEU 93 - QD1 LEU 89 far 0 60 0 - 5.4-7.6 H GLN 64 - QD1 LEU 389 far 0 73 0 - 6.2-9.1 H LEU 62 - QD1 LEU 389 far 0 92 0 - 8.9-11.8 Violated in 0 structures by 0.00 A. Peak 3196 from c13no.peaks (8.51, 0.81, 26.01 ppm; 4.70 A increased from 4.17 A): 1 out of 5 assignments used, quality = 0.99: H LEU 89 + QD1 LEU 89 OK 99 100 100 99 3.9-4.6 4.7=99 H LEU 68 - QD1 LEU 389 far 0 100 0 - 7.4-10.4 H ALA 116 - QD1 LEU 89 far 0 100 0 - 7.7-9.6 H GLN 59 - QD1 LEU 389 far 0 85 0 - 9.7-12.7 H LEU 68 - QD1 LEU 45 far 0 60 0 - 9.8-11.8 Violated in 0 structures by 0.00 A. Peak 3197 from c13no.peaks (8.11, 0.74, 23.43 ppm; 4.32 A increased from 3.84 A): 1 out of 5 assignments used, quality = 0.98: H LEU 45 + QD2 LEU 45 OK 98 98 100 100 1.9-4.3 4.4=98, 3.0/764=84, 686/2.1=79, 685/3.1=78...(13) H GLN 64 - QD2 LEU 389 far 16 92 18 - 3.9-8.6 H LEU 93 - QD2 LEU 89 poor 7 83 25 34 3.4-6.1 4.7/3185=24, 1863/8.6=12 H LEU 62 - QD2 LEU 389 far 0 99 0 - 6.5-10.9 H LEU 62 - QD2 LEU 89 far 0 99 0 - 8.4-10.4 Violated in 0 structures by 0.00 A. Peak 3198 from c13no.peaks (8.51, 0.74, 23.43 ppm; 4.19 A increased from 3.95 A): 1 out of 5 assignments used, quality = 1.00: H LEU 89 + QD2 LEU 89 OK 100 100 100 100 2.7-4.1 3.0/856=84, 4.7=70, 1131/3.1=70, 3196/2.1=61...(13) H ALA 116 - QD2 LEU 89 far 0 100 0 - 6.2-7.5 H LEU 68 - QD2 LEU 389 far 0 100 0 - 6.4-10.6 H GLN 59 - QD2 LEU 389 far 0 85 0 - 7.6-11.0 H LEU 68 - QD2 LEU 45 far 0 98 0 - 10.0-11.3 Violated in 0 structures by 0.00 A. Peak 3199 from c13no.peaks (7.46, 0.74, 23.43 ppm; 5.17 A increased from 4.59 A): 1 out of 2 assignments used, quality = 0.93: H SER 111 + QD2 LEU 89 OK 93 100 98 95 2.5-5.2 ~3193=60, ~3737=47, 563/1279=35, 6.7/3776=34...(6) H GLN 107 - QD2 LEU 89 far 0 99 0 - 8.7-12.3 Violated in 1 structures by 0.01 A. Peak 3200 from c13no.peaks (6.93, 0.74, 23.43 ppm; 4.17 A): 0 out of 4 assignments used, quality = 0.00: QD PHE 92 + QD2 LEU 89 far 0 97 0 - 4.8-6.2 HE22 GLN 59 + QD2 LEU 389 far 0 93 0 - 7.4-10.1 H LEU 96 + QD2 LEU 89 far 0 99 0 - 9.1-11.7 QD PHE 92 + QD2 LEU 389 far 0 97 0 - 9.3-11.5 Violated in 20 structures by 1.40 A. Peak 3201 from c13no.peaks (2.47, 2.14, 37.01 ppm; 3.94 A): 1 out of 5 assignments used, quality = 1.00: QB GLU 90 + QG GLU 90 OK 100 100 100 100 2.0-2.1 2.1=100 HG2 GLU 113 - QG GLU 90 far 0 99 0 - 6.8-12.2 QG GLN 82 - QG GLU 90 far 0 68 0 - 8.0-12.1 HG3 GLN 59 - QG GLU 390 far 0 78 0 - 9.1-14.0 HG3 GLN 64 - QG GLU 390 far 0 97 0 - 9.4-15.2 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 3 assignments used, quality = 0.99: HA GLU 90 + QG GLU 90 OK 99 99 100 100 2.0-2.6 3.4=100 HA ALA 43 - QG GLU 90 far 0 100 0 - 9.3-14.9 HA ALA 42 - QG GLU 90 far 0 90 0 - 9.8-16.2 Violated in 0 structures by 0.00 A. Peak 3204 from c13no.peaks (4.49, 2.47, 30.18 ppm; 5.15 A): 0 out of 3 assignments used, quality = 0.00: HA LEU 87 + QB GLU 90 far 0 100 0 - 5.3-6.7 HA GLU 41 + QB GLU 90 far 0 68 0 - 7.3-10.9 HA ALA 95 + QB GLU 90 far 0 100 0 - 9.7-11.7 Violated in 20 structures by 0.88 A. Peak 3205 from c13no.peaks (7.39, 2.47, 30.18 ppm; 4.97 A): 1 out of 5 assignments used, quality = 0.73: QE PHE 47 + QB GLU 90 OK 73 81 95 95 1.7-5.0 402/1143=52, 314/5.2=45, 98/4.0=33, 425/1164=29...(8) HZ2 TRP 72 - QB GLU 90 poor 19 71 28 - 4.2-6.3 HH2 TRP 72 - QB GLU 90 far 0 99 0 - 5.5-7.3 H GLU 67 - QB GLU 390 far 0 100 0 - 8.7-11.1 H GLU 67 - QB GLU 90 far 0 100 0 - 9.3-12.1 Violated in 2 structures by 0.02 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 2.1-2.5 3.3=100 H GLY 94 - QB GLU 90 far 0 90 0 - 5.9-8.1 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 2.2-3.8 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): 1 out of 2 assignments used, quality = 0.87: H GLU 90 + HA GLU 90 OK 87 87 100 100 2.7-2.9 2.9=100 H GLY 94 - HA GLU 90 far 0 97 0 - 5.8-7.2 Violated in 0 structures by 0.00 A. Peak 3209 from c13no.peaks (1.28, 1.84, 34.10 ppm; 4.04 A): 1 out of 4 assignments used, quality = 1.00: HG3 GLN 91 + HG2 GLN 91 OK 100 100 100 100 1.8-1.8 1.8=100 QG2 THR 56 - HG2 GLN 91 far 0 100 0 - 7.3-10.1 HG3 GLN 91 - HG2 GLN 391 far 0 100 0 - 9.9-12.0 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 6 assignments used, quality = 0.99: HG2 GLN 91 + HG3 GLN 91 OK 99 99 100 100 1.8-1.8 1.8=100 HG3 PRO 112 - HG3 GLN 91 far 0 78 0 - 4.3-7.6 QB ARG 66 - HG3 GLN 91 far 0 89 0 - 4.9-7.0 QB ARG 66 - HG3 GLN 391 far 0 89 0 - 5.8-7.6 HG3 PRO 112 - HG3 GLN 391 far 0 78 0 - 8.4-10.8 HG2 GLN 91 - HG3 GLN 391 far 0 99 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 3211 from c13no.peaks (1.69, 1.28, 34.10 ppm; 4.14 A): 1 out of 3 assignments used, quality = 1.00: QB GLN 91 + HG3 GLN 91 OK 100 100 100 100 2.1-2.5 2.5=100 HB3 LEU 87 - HG3 GLN 91 far 0 100 0 - 5.3-7.7 HB3 LEU 87 - HG3 GLN 391 far 0 100 0 - 8.0-10.5 Violated in 0 structures by 0.00 A. Peak 3212 from c13no.peaks (1.68, 1.84, 34.10 ppm; 3.80 A): 1 out of 4 assignments used, quality = 1.00: QB GLN 91 + HG2 GLN 91 OK 100 100 100 100 2.1-2.3 2.5=100 HB3 LEU 87 - HG2 GLN 91 far 0 99 0 - 5.5-7.6 HB3 LEU 87 - HG2 GLN 391 far 0 99 0 - 8.0-10.0 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 9 assignments used, quality = 1.00: QD1 LEU 65 + HG2 GLN 91 OK 100 100 100 100 1.5-3.6 2.1/3214=87, 3215/1.8=81, 3218/2.5=72, ~3216=67...(12) QD1 LEU 87 - HG2 GLN 91 far 0 85 0 - 5.6-9.0 QD2 LEU 89 - HG2 GLN 91 far 0 81 0 - 6.3-8.4 QD1 LEU 65 - HG2 GLN 391 far 0 100 0 - 6.4-8.1 QD1 LEU 87 - HG2 GLN 391 far 0 85 0 - 7.9-10.4 QD2 LEU 89 - HG2 GLN 391 far 0 81 0 - 8.2-12.8 QD1 LEU 84 - HG2 GLN 391 far 0 85 0 - 9.6-11.5 QD2 LEU 45 - HG2 GLN 91 far 0 60 0 - 9.7-11.2 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 4 assignments used, quality = 1.00: QD2 LEU 65 + HG2 GLN 91 OK 100 100 100 100 1.4-4.0 3216/1.8=79, 8296=66, 2.1/3213=61, 3217/2.5=54...(11) QD2 LEU 65 - HG2 GLN 391 far 0 100 0 - 6.9-8.9 HG2 ARG 44 - HG2 GLN 91 far 0 99 0 - 7.0-10.5 Violated in 0 structures by 0.00 A. Peak 3215 from c13no.peaks (0.75, 1.28, 34.10 ppm; 4.75 A): 1 out of 7 assignments used, quality = 1.00: QD1 LEU 65 + HG3 GLN 91 OK 100 100 100 100 1.6-3.8 2.1/3216=87, 3213/1.8=75, 3218/2.5=68, ~3214=62...(13) QD2 LEU 89 - HG3 GLN 91 far 0 92 0 - 5.5-7.6 QD1 LEU 87 - HG3 GLN 91 far 0 95 0 - 5.6-8.9 QD1 LEU 65 - HG3 GLN 391 far 0 100 0 - 6.2-7.6 QD1 LEU 87 - HG3 GLN 391 far 0 95 0 - 8.2-10.9 QD2 LEU 89 - HG3 GLN 391 far 0 92 0 - 8.6-12.9 QD1 LEU 84 - HG3 GLN 391 far 0 95 0 - 9.5-12.2 Violated in 0 structures by 0.00 A. Peak 3216 from c13no.peaks (0.60, 1.28, 34.10 ppm; 4.19 A): 1 out of 3 assignments used, quality = 0.99: QD2 LEU 65 + HG3 GLN 91 OK 99 100 100 100 1.2-4.1 3214/1.8=72, 2.1/3215=60, 3217/2.5=50, ~3213=42...(10) QD2 LEU 65 - HG3 GLN 391 far 0 100 0 - 6.7-8.4 HG2 ARG 44 - HG3 GLN 91 far 0 100 0 - 7.5-10.1 Violated in 2 structures by 0.00 A. Peak 3217 from c13no.peaks (0.60, 1.69, 29.86 ppm; 5.00 A): 1 out of 4 assignments used, quality = 1.00: QD2 LEU 65 + QB GLN 91 OK 100 100 100 100 1.9-4.7 3216/2.5=85, 3214/2.5=84, 2.1/3218=80, 1153/3.3=68...(11) HG2 ARG 44 - QB GLN 91 far 5 99 5 - 5.0-7.1 QD2 LEU 65 - QB GLN 391 far 0 100 0 - 6.9-8.6 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 10 assignments used, quality = 1.00: QD1 LEU 65 + QB GLN 91 OK 100 100 100 100 2.0-4.5 2.1/3217=73, 3215/2.5=72, 3213/2.5=71, 318/314=71...(14) QD2 LEU 89 - QB GLN 91 far 0 81 0 - 5.2-7.3 QD1 LEU 87 - QB GLN 91 far 0 85 0 - 5.2-7.2 QD1 LEU 65 - QB GLN 391 far 0 100 0 - 6.5-8.1 QD2 LEU 45 - QB GLN 91 far 0 60 0 - 7.8-8.7 QD1 LEU 87 - QB GLN 391 far 0 85 0 - 7.8-9.7 QD2 LEU 89 - QB GLN 391 far 0 81 0 - 8.7-12.9 QD1 LEU 84 - QB GLN 391 far 0 85 0 - 9.0-10.6 QD1 LEU 84 - QB GLN 91 far 0 85 0 - 9.2-10.9 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 7 100 8 - 4.2-6.4 QD2 LEU 89 + HA GLN 91 far 0 81 0 - 5.4-8.0 QD1 LEU 87 + HA GLN 91 far 0 85 0 - 7.8-9.6 QD2 LEU 45 + HA GLN 91 far 0 60 0 - 8.3-9.6 QD1 LEU 65 + HA GLN 391 far 0 100 0 - 9.0-10.4 Violated in 18 structures by 0.45 A. Peak 3220 from c13no.peaks (3.75, 3.97, 57.62 ppm; 4.01 A): 0 out of 4 assignments used, quality = 0.00: HA2 GLY 94 + HA GLN 91 far 0 100 0 - 5.0-6.4 HA LEU 62 + HA GLN 91 far 0 65 0 - 5.3-7.0 HA LEU 93 + HA GLN 91 far 0 100 0 - 6.1-6.9 HA LEU 45 + HA GLN 91 far 0 98 0 - 8.2-10.0 Violated in 20 structures by 0.99 A. Peak 3222 from c13no.peaks (3.78, 1.84, 34.10 ppm; 5.43 A): 2 out of 12 assignments used, quality = 0.91: HA LEU 62 + HG2 GLN 91 OK 88 100 100 88 2.0-4.4 428/5.4=40, 2369/3214=40, 2368/3213=36, 1852/7.8=29...(7) HA ARG 66 + HG2 GLN 91 OK 29 85 48 72 4.6-6.8 6.3/3214=47, 6.3/3213=44, 3844/8231=5 HD3 PRO 112 - HG2 GLN 91 far 12 71 18 - 4.8-8.9 HA2 GLY 94 - HG2 GLN 91 far 0 73 0 - 6.2-7.8 HA LEU 93 - HG2 GLN 91 far 0 60 0 - 6.7-8.8 HA ARG 66 - HG2 GLN 391 far 0 85 0 - 7.4-10.6 HA3 GLY 94 - HG2 GLN 91 far 0 99 0 - 7.4-9.2 HA LEU 62 - HG2 GLN 391 far 0 100 0 - 8.1-10.5 HA GLU 113 - HG2 GLN 391 far 0 89 0 - 8.6-11.6 HA LEU 84 - HG2 GLN 91 far 0 87 0 - 9.1-11.7 HA GLU 113 - HG2 GLN 91 far 0 89 0 - 9.3-12.2 HA LEU 45 - HG2 GLN 91 far 0 87 0 - 9.8-11.6 Violated in 0 structures by 0.00 A. Peak 3223 from c13no.peaks (6.46, 1.28, 34.10 ppm; 4.83 A): 1 out of 1 assignment used, quality = 0.96: HE22 GLN 91 + HG3 GLN 91 OK 96 96 100 100 2.1-3.8 3.5=100 Violated in 0 structures by 0.00 A. Peak 3224 from c13no.peaks (6.67, 1.28, 34.10 ppm; 5.39 A): 1 out of 2 assignments used, quality = 1.00: HE21 GLN 91 + HG3 GLN 91 OK 100 100 100 100 2.1-4.0 3.5=100 HE22 GLN 105 - HG3 GLN 91 far 0 78 0 - 8.9-12.5 Violated in 0 structures by 0.00 A. Peak 3226 from c13no.peaks (6.46, 1.84, 34.10 ppm; 4.89 A): 1 out of 1 assignment used, quality = 0.96: HE22 GLN 91 + HG2 GLN 91 OK 96 96 100 100 2.1-4.0 3.5=100 Violated in 0 structures by 0.00 A. Peak 3227 from c13no.peaks (6.68, 1.84, 34.10 ppm; 5.08 A): 1 out of 1 assignment used, quality = 0.99: HE21 GLN 91 + HG2 GLN 91 OK 99 99 100 100 2.9-4.0 3.5=100 Violated in 0 structures by 0.00 A. Peak 3228 from c13no.peaks (0.28, 3.99, 61.73 ppm; 5.01 A): 1 out of 2 assignments used, quality = 0.97: QD2 LEU 62 + HA PHE 92 OK 97 97 100 100 1.5-4.5 8212/3.0=82, 2308/3.7=74, 2317/3.0=72, 3238/3.0=57...(18) QD2 LEU 62 - HA PHE 392 far 10 97 10 - 5.0-7.2 Violated in 0 structures by 0.00 A. Peak 3229 from c13no.peaks (0.60, 3.99, 61.73 ppm; 4.91 A increased from 4.36 A): 1 out of 2 assignments used, quality = 0.89: QD2 LEU 65 + HA PHE 92 OK 89 99 90 100 2.2-5.0 2.1/2394=99, 1171/3.0=60, 281/3240=54, ~3233=51...(17) QD2 LEU 65 - HA PHE 392 far 0 99 0 - 6.9-8.3 Violated in 2 structures by 0.01 A. Peak 3230 from c13no.peaks (0.75, 3.99, 61.73 ppm; 3.44 A): 1 out of 5 assignments used, quality = 0.22: QD1 LEU 65 + HA PHE 92 OK 22 100 23 100 2.2-5.1 2394=100, 3233/3.0=40, 2401/3.0=34, 2.1/3229=34...(16) QD2 LEU 89 - HA PHE 92 far 0 90 0 - 5.9-7.7 QD1 LEU 65 - HA PHE 392 far 0 100 0 - 6.8-8.0 QD1 LEU 87 - HA PHE 92 far 0 93 0 - 8.8-10.6 QD2 LEU 89 - HA PHE 392 far 0 90 0 - 9.8-13.0 Violated in 14 structures by 0.69 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 - 6.4-7.6 QD1 ILE 100 + HA PHE 92 far 0 98 0 - 8.8-9.5 QD2 LEU 86 + HA PHE 92 far 0 85 0 - 9.0-10.9 Violated in 20 structures by 2.86 A. Peak 3232 from c13no.peaks (1.60, 3.99, 61.73 ppm; 4.06 A): 1 out of 5 assignments used, quality = 0.98: QB ALA 95 + HA PHE 92 OK 98 98 100 100 1.9-2.7 2.9/449=64, 1716=62, 1721/3.7=58, 1177/435=42...(16) QG ARG 48 - HA PHE 92 far 0 92 0 - 5.5-7.4 QG ARG 66 - HA PHE 392 far 0 96 0 - 7.0-9.2 QG ARG 66 - HA PHE 92 far 0 96 0 - 7.4-10.0 QB ALA 95 - HA PHE 392 far 0 98 0 - 7.6-8.4 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 12 assignments used, quality = 0.61: QD1 LEU 65 + HB3 PHE 92 OK 61 99 63 98 2.2-6.4 2394/3.0=75, 1170/4.0=44, 8285=43, ~3229=33...(10) QD2 LEU 89 - HB3 PHE 92 far 13 76 18 - 3.6-6.1 QD1 LEU 65 - HB3 PHE 392 far 0 99 0 - 5.3-7.5 QD1 LEU 87 - HB3 PHE 47 far 0 47 0 - 6.5-9.0 QD1 LEU 65 - HB3 PHE 47 far 0 64 0 - 6.5-7.5 QD1 LEU 84 - HB3 PHE 347 far 0 47 0 - 7.5-10.1 QD1 LEU 87 - HB3 PHE 92 far 0 81 0 - 8.0-9.7 QD2 LEU 89 - HB3 PHE 47 far 0 43 0 - 9.2-12.6 QD1 LEU 87 - HB3 PHE 392 far 0 81 0 - 9.5-12.2 QD1 LEU 87 - HB3 PHE 347 far 0 47 0 - 9.8-11.3 QD2 LEU 89 - HB3 PHE 392 far 0 76 0 - 9.9-14.0 Violated in 6 structures by 0.21 A. Peak 3234 from c13no.peaks (0.75, 3.10, 39.89 ppm; 5.32 A increased from 4.26 A): 2 out of 5 assignments used, quality = 0.97: QD1 LEU 65 + HB2 PHE 92 OK 82 100 83 100 3.3-5.7 3233/1.8=96, 2394/3.0=96, 2401/4.0=67, ~3229=53...(9) QD2 LEU 89 + HB2 PHE 92 OK 82 90 95 95 3.5-5.4 856/3168=71, 3185=62, 1154/1158=32, 4.7/473=26...(6) QD1 LEU 65 - HB2 PHE 392 far 5 100 5 - 5.2-7.9 QD1 LEU 87 - HB2 PHE 92 far 0 93 0 - 8.3-10.3 QD1 LEU 87 - HB2 PHE 392 far 0 93 0 - 9.3-12.7 Violated in 0 structures by 0.00 A. Peak 3235 from c13no.peaks (1.59, 3.05, 39.89 ppm; 5.33 A): 2 out of 9 assignments used, quality = 0.85: QB ALA 95 + HB3 PHE 92 OK 73 73 100 100 3.3-4.2 3232/3.0=73, 1721/2.4=73, 1722/4.4=59, ~449=52...(15) QB ALA 43 + HB3 PHE 47 OK 42 47 100 91 3.5-4.0 4.8/1809=45, 1633/2508=41, 1630/1.8=36, 1653/662=30...(7) QG ARG 66 - HB3 PHE 392 far 7 100 8 - 5.2-7.9 HG LEU 45 - HB3 PHE 47 far 0 36 0 - 6.2-8.0 QG ARG 66 - HB3 PHE 92 far 0 100 0 - 6.6-10.2 QB ALA 95 - HB3 PHE 392 far 0 73 0 - 7.0-8.4 QG ARG 66 - HB3 PHE 47 far 0 66 0 - 8.2-9.8 QG ARG 66 - HB3 PHE 347 far 0 66 0 - 9.9-12.0 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 9 assignments used, quality = 0.68: QB ARG 46 + HB3 PHE 47 OK 53 54 98 99 4.5-4.9 677/675=79, 3.4/662=68, 6.1=54, 2505/2508=51...(9) HB2 LEU 93 + HB3 PHE 92 OK 32 97 33 100 4.2-6.0 ~107=52, 4.0/3246=52, ~149=50, ~3289=50...(12) HB2 LEU 65 - HB3 PHE 47 far 2 65 3 - 5.1-6.1 HB2 LEU 65 - HB3 PHE 92 far 0 99 0 - 5.5-7.8 HB3 GLU 113 - HB3 PHE 92 far 0 78 0 - 7.0-9.5 HB VAL 104 - HB3 PHE 92 far 0 71 0 - 7.9-11.0 HG LEU 118 - HB3 PHE 92 far 0 99 0 - 8.3-11.0 HB3 GLU 113 - HB3 PHE 392 far 0 78 0 - 9.7-14.3 HB2 LEU 65 - HB3 PHE 392 far 0 99 0 - 9.8-11.6 Violated in 0 structures by 0.00 A. Peak 3237 from c13no.peaks (0.28, 3.05, 39.89 ppm; 4.92 A): 3 out of 7 assignments used, quality = 0.99: QD2 LEU 62 + HB3 PHE 92 OK 97 97 100 100 1.5-4.4 2308/2.4=89, 3238/1.8=66, 8212=65, 3228/3.0=65...(17) HB3 ARG 44 + HB3 PHE 47 OK 45 48 100 94 3.8-4.7 3.0/1809=53, ~303=53, ~1810=51, 7.5/662=26...(6) QD2 LEU 62 + HB3 PHE 392 OK 36 97 38 99 4.2-7.4 8215/2.5=96, 8216/4.4=65, ~2301=18, 3238/1.8=15...(7) QD1 LEU 73 - HB3 PHE 47 far 0 65 0 - 8.5-10.9 QD2 LEU 62 - HB3 PHE 47 far 0 61 0 - 8.9-10.7 QD2 LEU 62 - HB3 PHE 347 far 0 61 0 - 9.8-13.7 Violated in 0 structures by 0.00 A. Peak 3238 from c13no.peaks (0.28, 3.10, 39.89 ppm; 4.87 A): 2 out of 2 assignments used, quality = 0.97: QD2 LEU 62 + HB2 PHE 92 OK 97 97 100 100 1.5-4.4 8212/1.8=95, 2308/2.4=88, 3228/3.0=64, 2317/4.0=57...(20) QD2 LEU 62 + HB2 PHE 392 OK 22 97 23 99 4.3-7.0 8215/2.5=95, 8216/4.4=64, ~2301=18, 2260/2277=17...(8) 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 8 assignments used, quality = 1.00: QD PHE 92 + HA PHE 92 OK 100 100 100 100 3.0-3.2 3.7=100 H LEU 96 - HA PHE 92 far 0 87 0 - 5.6-6.4 HZ PHE 92 - HA PHE 92 far 0 71 0 - 6.0-6.2 H PHE 50 - HA PHE 92 far 0 78 0 - 6.1-7.3 HE22 GLN 59 - HA PHE 392 far 0 100 0 - 6.7-8.5 QD PHE 92 - HA PHE 392 far 0 100 0 - 7.1-8.5 HZ PHE 92 - HA PHE 392 far 0 71 0 - 8.5-10.7 HE22 GLN 59 - HA PHE 92 far 0 100 0 - 8.5-11.8 Violated in 0 structures by 0.00 A. Peak 3240 from c13no.peaks (7.02, 3.99, 61.73 ppm; 5.47 A increased from 4.37 A): 1 out of 3 assignments used, quality = 0.96: QD PHE 50 + HA PHE 92 OK 96 99 100 97 4.3-5.5 284/2394=80, 281/3229=74, 277/1604=17, 2309/3228=11 HD2 HIS 51 - HA PHE 92 far 0 85 0 - 8.1-9.4 QD PHE 50 - HA PHE 392 far 0 99 0 - 8.7-10.4 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 5 assignments used, quality = 0.98: H ALA 95 + HA PHE 92 OK 98 98 100 100 2.7-3.2 449=97, 2.9/3232=77, 431/435=70, 439/3.6=64...(15) HE21 GLN 59 - HA PHE 392 far 0 100 0 - 6.2-8.2 HE21 GLN 101 - HA PHE 92 far 0 100 0 - 7.0-9.4 HE21 GLN 64 - HA PHE 392 far 0 60 0 - 8.5-13.3 HE21 GLN 64 - HA PHE 92 far 0 60 0 - 8.7-11.2 Violated in 0 structures by 0.00 A. Peak 3242 from c13no.peaks (8.14, 3.99, 61.73 ppm; 4.58 A): 2 out of 5 assignments used, quality = 1.00: H LEU 93 + HA PHE 92 OK 100 100 100 100 3.5-3.6 3.6=100 H LEU 62 + HA PHE 92 OK 67 90 78 95 2.9-5.0 887/2394=47, 4.4/3228=44, ~428=34, 186/3.7=21...(12) H GLN 64 - HA PHE 92 far 0 99 0 - 6.6-8.5 H LEU 62 - HA PHE 392 far 0 90 0 - 7.1-8.5 H GLN 64 - HA PHE 392 far 0 99 0 - 7.9-10.3 Violated in 0 structures by 0.00 A. Peak 3243 from c13no.peaks (9.16, 3.99, 61.73 ppm; 3.86 A): 1 out of 1 assignment used, quality = 0.99: H PHE 92 + HA PHE 92 OK 99 99 100 100 2.6-2.7 3.0=100 Violated in 0 structures by 0.00 A. Peak 3244 from c13no.peaks (6.92, 3.05, 39.89 ppm; 4.43 A): 1 out of 5 assignments used, quality = 0.99: QD PHE 92 + HB3 PHE 92 OK 99 99 100 100 2.3-2.7 2.4=100 HE22 GLN 59 - HB3 PHE 392 far 0 96 0 - 5.9-8.3 QD PHE 92 - HB3 PHE 392 far 0 99 0 - 6.7-9.7 H LEU 96 - HB3 PHE 92 far 0 98 0 - 7.1-8.2 HE22 GLN 59 - HB3 PHE 92 far 0 96 0 - 9.2-13.2 Violated in 0 structures by 0.00 A. Peak 3245 from c13no.peaks (7.64, 3.05, 39.89 ppm; 5.04 A): 2 out of 6 assignments used, quality = 0.87: H ALA 95 + HB3 PHE 92 OK 66 68 98 100 4.6-5.1 449/3.0=59, ~1721=57, 439/4.7=52, ~1716=48...(16) H PHE 47 + HB3 PHE 47 OK 62 62 100 100 2.1-2.2 4.1=100 HE21 GLN 64 - HB3 PHE 392 far 0 96 0 - 6.0-10.9 HE21 GLN 59 - HB3 PHE 392 far 0 78 0 - 6.6-8.0 HE21 GLN 101 - HB3 PHE 92 far 0 85 0 - 8.6-9.6 HE21 GLN 64 - HB3 PHE 47 far 0 60 0 - 9.5-13.1 Violated in 0 structures by 0.00 A. Peak 3246 from c13no.peaks (8.14, 3.05, 39.89 ppm; 4.50 A): 2 out of 6 assignments used, quality = 0.97: H LEU 93 + HB3 PHE 92 OK 97 97 100 100 2.0-3.8 4.7=91, 444/1.8=90, 440/2.4=78, 419/4.0=62...(17) H LEU 62 + HB3 PHE 92 OK 21 71 35 85 3.6-7.2 4.4/8212=35, ~1852=34, 887/3233=32, 3242/3.0=24...(7) H LEU 62 - HB3 PHE 392 far 0 71 0 - 5.5-8.4 H GLN 64 - HB3 PHE 392 far 0 90 0 - 5.8-8.0 H GLN 64 - HB3 PHE 92 far 0 90 0 - 7.3-10.6 H GLN 64 - HB3 PHE 47 far 0 54 0 - 9.3-10.7 Violated in 0 structures by 0.00 A. Peak 3247 from c13no.peaks (9.16, 3.05, 39.89 ppm; 4.05 A): 1 out of 3 assignments used, quality = 0.99: H PHE 92 + HB3 PHE 92 OK 99 99 100 100 2.4-2.8 4.0=100 H PHE 92 - HB3 PHE 47 far 0 63 0 - 8.4-9.7 H PHE 92 - HB3 PHE 392 far 0 99 0 - 9.7-12.1 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 5 assignments used, quality = 0.99: QD PHE 92 + HB2 PHE 92 OK 99 99 100 100 2.3-2.7 2.4=100 HE22 GLN 59 - HB2 PHE 392 far 0 96 0 - 5.7-8.4 H LEU 96 - HB2 PHE 92 far 0 98 0 - 6.9-8.2 QD PHE 92 - HB2 PHE 392 far 0 99 0 - 7.0-9.4 HE22 GLN 59 - HB2 PHE 92 far 0 96 0 - 9.5-12.3 Violated in 0 structures by 0.00 A. Peak 3249 from c13no.peaks (8.14, 3.10, 39.89 ppm; 4.41 A): 1 out of 5 assignments used, quality = 0.97: H LEU 93 + HB2 PHE 92 OK 97 97 100 100 1.9-3.9 444=95, 440/2.4=75, 419/429=62, 3246/1.8=62...(15) H LEU 62 - HB2 PHE 92 far 0 71 0 - 4.8-6.8 H LEU 62 - HB2 PHE 392 far 0 71 0 - 5.6-8.7 H GLN 64 - HB2 PHE 392 far 0 90 0 - 5.6-8.3 H GLN 64 - HB2 PHE 92 far 0 90 0 - 8.4-10.5 Violated in 0 structures by 0.00 A. Peak 3250 from c13no.peaks (9.17, 3.10, 39.89 ppm; 4.03 A): 1 out of 1 assignment used, quality = 0.89: H PHE 92 + HB2 PHE 92 OK 89 89 100 100 2.4-2.8 4.0=99, 129/2.4=58, 419/444=46, 413/1158=39...(11) 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 2.7-3.2 3.1=100 QD1 LEU 89 - HB3 LEU 93 far 0 71 0 - 6.2-9.5 Violated in 0 structures by 0.00 A. Peak 3252 from c13no.peaks (1.38, 0.93, 26.01 ppm; 3.31 A): 1 out of 3 assignments used, quality = 0.93: HB3 LEU 93 + QD1 LEU 93 OK 93 93 100 100 1.9-2.7 3.1=100 QB ALA 115 - QD1 LEU 93 far 0 78 0 - 4.1-4.8 HG LEU 62 - QD1 LEU 93 far 0 97 0 - 7.9-10.9 Violated in 0 structures by 0.00 A. Peak 3253 from c13no.peaks (1.38, 0.80, 23.98 ppm; 3.13 A): 2 out of 4 assignments used, quality = 0.97: HB3 LEU 93 + QD2 LEU 93 OK 93 93 100 100 2.7-3.2 3.1=100 QB ALA 115 + QD2 LEU 93 OK 57 78 100 73 1.8-3.1 1682/3266=26, 2.9/3293=20, 1687/3289=19, 1688/3290=17...(10) HG LEU 62 - QD2 LEU 93 far 0 97 0 - 6.2-9.4 HG LEU 62 - QD2 LEU 393 far 0 97 0 - 8.6-12.2 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 1.9-2.7 3.1=100 QD1 LEU 118 - HB3 LEU 93 far 0 98 0 - 6.5-8.6 HB3 LEU 96 - HB3 LEU 93 far 0 81 0 - 7.3-9.1 QD2 LEU 118 - HB3 LEU 93 far 0 68 0 - 8.9-10.9 Violated in 0 structures by 0.00 A. Peak 3255 from c13no.peaks (1.94, 1.37, 41.68 ppm; 3.12 A): 1 out of 6 assignments used, quality = 0.99: HB2 LEU 93 + HB3 LEU 93 OK 99 99 100 100 1.8-1.8 1.8=100 HB3 PRO 112 - HB3 LEU 93 far 0 60 0 - 6.4-7.9 HB VAL 104 - HB3 LEU 93 far 0 63 0 - 6.8-9.2 HB3 GLN 101 - HB3 LEU 93 far 0 95 0 - 7.3-9.1 HB2 LEU 65 - HB3 LEU 93 far 0 98 0 - 8.3-9.6 HG LEU 118 - HB3 LEU 93 far 0 100 0 - 8.8-11.0 Violated in 0 structures by 0.00 A. Peak 3256 from c13no.peaks (1.99, 1.37, 41.68 ppm; 3.34 A): 1 out of 3 assignments used, quality = 1.00: HG LEU 93 + HB3 LEU 93 OK 100 100 100 100 2.3-3.0 3.0=100 HB VAL 104 - HB3 LEU 93 far 0 68 0 - 6.8-9.2 HB2 PRO 109 - HB3 LEU 93 far 0 100 0 - 7.5-9.8 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 - 6.7-10.0 HB3 LEU 65 - HB2 LEU 93 far 0 83 0 - 8.6-9.6 Violated in 0 structures by 0.00 A. Peak 3258 from c13no.peaks (0.54, 1.93, 41.68 ppm; 4.93 A): 0 out of 1 assignment used, quality = 0.00: QD1 LEU 96 + HB2 LEU 93 far 2 100 3 - 5.0-6.5 Violated in 20 structures by 1.25 A. Peak 3260 from c13no.peaks (-0.08, 3.75, 57.75 ppm; 4.78 A): 0 out of 1 assignment used, quality = 0.00: QD2 LEU 96 + HA LEU 93 far 0 99 0 - 5.0-6.5 Violated in 20 structures by 1.18 A. Peak 3261 from c13no.peaks (0.54, 3.75, 57.75 ppm; 4.16 A increased from 3.70 A): 1 out of 1 assignment used, quality = 0.97: QD1 LEU 96 + HA LEU 93 OK 97 100 98 100 2.8-4.3 3332=96, 148/1864=43, 3357/2.9=39, 1181/3.6=35...(8) Violated in 3 structures by 0.01 A. Peak 3262 from c13no.peaks (1.37, 2.00, 27.63 ppm; 3.84 A): 1 out of 5 assignments used, quality = 1.00: HB3 LEU 93 + HG LEU 93 OK 100 100 100 100 2.3-3.0 3.0=100 HG LEU 62 - HG LEU 93 far 0 73 0 - 8.1-11.8 HB3 LEU 65 - QG PRO 375 far 0 77 0 - 9.9-12.3 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 6 assignments used, quality = 1.00: QD2 LEU 93 + HG LEU 93 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 73 - QG PRO 375 poor 10 96 35 30 1.9-5.7 5.4/995=19, ~2681=9, ~2679=4, 8.3/2702=2 HG LEU 73 - QG PRO 75 far 0 96 0 - 3.9-6.9 QD1 LEU 89 - HG LEU 93 far 0 87 0 - 5.2-9.6 Violated in 0 structures by 0.00 A. Peak 3264 from c13no.peaks (0.69, 2.00, 27.63 ppm; 3.80 A): 0 out of 5 assignments used, quality = 0.00: QD1 LEU 86 + QG PRO 375 far 0 63 0 - 6.6-7.9 QD1 LEU 86 + QG PRO 75 far 0 63 0 - 7.7-9.6 QD1 LEU 86 + HG LEU 93 far 0 68 0 - 9.8-13.6 Violated in 20 structures by 1.02 A. Peak 3265 from c13no.peaks (0.54, 2.00, 27.63 ppm; 5.48 A increased from 4.61 A): 1 out of 3 assignments used, quality = 0.25: QD1 LEU 96 + HG LEU 93 OK 25 100 25 98 4.4-6.8 3332/389=79, 3357/2718=53, 148/3284=50, 1181/5.5=47...(6) Violated in 17 structures by 0.46 A. Peak 3266 from c13no.peaks (1.75, 0.80, 23.98 ppm; 3.73 A): 1 out of 7 assignments used, quality = 0.92: HG3 PRO 109 + QD2 LEU 93 OK 92 100 98 95 1.7-3.8 2.3/3276=57, ~3275=34, 1262/1264=28, 5.0/1258=24...(11) HG LEU 89 - QD2 LEU 93 far 0 83 0 - 5.2-9.9 HB2 ARG 108 - QD2 LEU 93 far 0 96 0 - 5.9-8.1 HB2 LEU 62 - QD2 LEU 93 far 0 100 0 - 6.5-10.1 HG3 ARG 103 - QD2 LEU 93 far 0 99 0 - 6.8-10.8 HB2 LEU 86 - QD2 LEU 93 far 0 95 0 - 9.2-12.1 HB2 LEU 62 - QD2 LEU 393 far 0 100 0 - 9.2-12.9 Violated in 1 structures by 0.03 A. Peak 3267 from c13no.peaks (1.93, 0.80, 23.98 ppm; 3.40 A): 1 out of 8 assignments used, quality = 1.00: HB2 LEU 93 + QD2 LEU 93 OK 100 100 100 100 2.4-3.1 3.1=100 HB3 PRO 112 - QD2 LEU 93 far 0 78 0 - 4.1-6.6 HG LEU 118 - QD2 LEU 93 far 0 100 0 - 4.9-6.7 HB3 GLN 101 - QD2 LEU 93 far 0 83 0 - 5.0-7.7 HB3 GLU 113 - QD2 LEU 93 far 0 96 0 - 7.4-10.0 HB3 ARG 103 - QD2 LEU 93 far 0 93 0 - 8.0-9.6 HB2 LEU 65 - QD2 LEU 93 far 0 90 0 - 8.3-10.2 HG LEU 122 - QD2 LEU 93 far 0 100 0 - 8.8-10.7 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 2 92 3 - 3.2-5.6 HB2 GLU 113 - QD2 LEU 93 far 0 97 0 - 6.5-8.9 HB3 GLU 60 - QD2 LEU 393 far 0 100 0 - 7.4-10.5 HB2 ARG 103 - QD2 LEU 93 far 0 97 0 - 7.5-9.0 HB3 PRO 98 - QD2 LEU 93 far 0 89 0 - 8.7-11.6 HB3 PRO 97 - QD2 LEU 93 far 0 60 0 - 9.4-11.8 Violated in 0 structures by 0.00 A. Peak 3269 from c13no.peaks (2.37, 0.80, 23.98 ppm; 4.99 A increased from 3.99 A): 3 out of 7 assignments used, quality = 0.84: QG GLN 105 + QD2 LEU 93 OK 63 68 93 100 1.9-5.2 3273/2.1=90, 2.3/1231=73, 2.3/1342=66, ~1230=56...(9) HG2 GLN 101 + QD2 LEU 93 OK 45 100 80 57 2.9-5.8 1174/1180=34, 1228/1231=20, 3.5/3291=17 HG2 GLU 114 + QD2 LEU 93 OK 20 90 25 90 4.0-6.6 1259/1264=55, 1252/1258=46, 4.9/3293=45, 6.2/3253=18 HG3 GLU 60 - QD2 LEU 393 far 0 83 0 - 8.0-11.8 HB2 PRO 58 - QD2 LEU 93 far 0 85 0 - 8.5-9.9 HB2 PRO 58 - QD2 LEU 393 far 0 85 0 - 9.2-11.6 HB2 PRO 98 - QD2 LEU 93 far 0 71 0 - 9.4-12.2 Violated in 0 structures by 0.00 A. Peak 3270 from c13no.peaks (1.75, 0.93, 26.01 ppm; 3.46 A): 0 out of 6 assignments used, quality = 0.00: HG3 PRO 109 + QD1 LEU 93 poor 20 100 20 - 2.4-5.0 HG LEU 89 + QD1 LEU 93 far 0 83 0 - 4.7-10.3 HB2 ARG 108 + QD1 LEU 93 far 0 96 0 - 5.1-8.3 HB2 LEU 86 + QD1 LEU 93 far 0 95 0 - 7.9-11.3 HB2 LEU 62 + QD1 LEU 93 far 0 100 0 - 7.9-11.1 HG3 ARG 103 + QD1 LEU 93 far 0 99 0 - 8.8-12.0 Violated in 17 structures by 0.69 A. Peak 3271 from c13no.peaks (1.94, 0.93, 26.01 ppm; 3.05 A): 1 out of 7 assignments used, quality = 0.93: HB2 LEU 93 + QD1 LEU 93 OK 93 95 100 98 2.0-3.0 3.1=92, ~3253=21, ~881=21, ~391=21...(8) HB VAL 104 - QD1 LEU 93 far 0 78 0 - 5.5-7.0 HB3 GLN 101 - QD1 LEU 93 far 0 99 0 - 6.1-8.4 HG LEU 118 - QD1 LEU 93 far 0 98 0 - 7.2-8.6 HB2 LEU 65 - QD1 LEU 93 far 0 100 0 - 8.3-9.9 HB3 ARG 103 - QD1 LEU 93 far 0 65 0 - 9.5-10.9 HB3 GLU 113 - QD1 LEU 93 far 0 71 0 - 9.7-11.6 Violated in 0 structures by 0.00 A. Peak 3272 from c13no.peaks (2.00, 0.93, 26.01 ppm; 3.07 A): 1 out of 6 assignments used, quality = 0.98: HG LEU 93 + QD1 LEU 93 OK 98 98 100 100 2.1-2.1 2.1=100 HB2 PRO 109 - QD1 LEU 93 far 0 92 0 - 4.9-7.0 HB2 GLU 113 - QD1 LEU 93 far 0 97 0 - 8.7-10.6 HB3 PRO 98 - QD1 LEU 93 far 0 89 0 - 9.2-11.6 HB2 ARG 103 - QD1 LEU 93 far 0 97 0 - 9.3-10.3 HB3 GLU 60 - QD1 LEU 393 far 0 100 0 - 9.7-13.0 Violated in 0 structures by 0.00 A. Peak 3273 from c13no.peaks (2.37, 0.93, 26.01 ppm; 4.28 A increased from 3.81 A): 1 out of 3 assignments used, quality = 0.67: QG GLN 105 + QD1 LEU 93 OK 67 68 100 98 2.3-4.3 3.3/3279=54, 2.3/1230=54, 2.3/3297=50, ~1231=38...(8) HG2 GLN 101 - QD1 LEU 93 far 0 100 0 - 4.6-6.8 HG2 GLU 114 - QD1 LEU 93 far 0 90 0 - 5.5-7.7 Violated in 1 structures by 0.00 A. Peak 3274 from c13no.peaks (1.61, 3.75, 57.75 ppm; 4.85 A increased from 4.31 A): 1 out of 4 assignments used, quality = 0.92: QB ALA 95 + HA LEU 93 OK 92 100 93 100 4.4-5.0 1177/3.6=66, 2.9/1865=62, 1721/1864=60, 1716/5.3=52...(12) QG ARG 48 - HA LEU 93 far 0 100 0 - 6.3-8.6 QG ARG 66 - HA LEU 393 far 0 73 0 - 9.2-12.1 QB ALA 95 - HA LEU 393 far 0 100 0 - 9.9-10.9 Violated in 3 structures by 0.01 A. Peak 3275 from c13no.peaks (3.62, 0.93, 26.01 ppm; 4.33 A increased from 4.08 A): 1 out of 1 assignment used, quality = 0.68: HD3 PRO 109 + QD1 LEU 93 OK 68 87 83 94 3.0-5.0 3276/2.1=76, ~3266=53, 3670=27, 2.3/3681=19...(6) Violated in 4 structures by 0.10 A. Peak 3276 from c13no.peaks (3.62, 0.80, 23.98 ppm; 4.15 A): 1 out of 1 assignment used, quality = 0.64: HD3 PRO 109 + QD2 LEU 93 OK 64 71 93 97 1.9-4.3 2.3/3266=78, 3275/2.1=66, 5.6/1258=27, ~3681=15...(8) Violated in 2 structures by 0.01 A. Peak 3277 from c13no.peaks (4.02, 1.93, 41.68 ppm; 5.10 A): 0 out of 3 assignments used, quality = 0.00: HA PHE 92 - HB2 LEU 93 far 11 63 18 - 5.1-5.6 HA GLU 90 - HB2 LEU 93 lone 1 89 100 1 3.1-4.7 HB3 SER 111 - HB2 LEU 93 far 0 65 0 - 5.4-9.0 Violated in 0 structures by 0.00 A. Peak 3278 from c13no.peaks (3.96, 0.80, 23.98 ppm; 4.22 A increased from 3.75 A): 3 out of 9 assignments used, quality = 0.91: HA GLN 105 + QD2 LEU 93 OK 75 93 85 94 3.0-4.8 3279/2.1=58, 3.0/3295=42, ~3273=34, 5.4/1231=29...(7) HA ALA 115 + QD2 LEU 93 OK 47 76 75 83 3.2-5.1 3.0/3293=44, 3887/3266=36, 2.1/3253=35, ~1684=11...(6) HA PRO 112 + QD2 LEU 93 OK 30 83 45 82 3.0-5.2 5.9/1264=29, 3804/3293=29, 108/3289=18, 3742/3253=16...(10) HA LEU 89 - QD2 LEU 93 far 2 73 3 - 3.8-8.1 HA GLN 91 - QD2 LEU 93 far 0 97 0 - 5.8-7.0 QA GLY 106 - QD2 LEU 93 far 0 99 0 - 5.9-7.8 HA GLN 59 - QD2 LEU 393 far 0 100 0 - 6.6-10.5 HA GLN 59 - QD2 LEU 93 far 0 100 0 - 7.9-11.9 QA GLY 121 - QD2 LEU 93 far 0 89 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 3279 from c13no.peaks (3.97, 0.93, 26.01 ppm; 4.50 A increased from 3.79 A): 1 out of 8 assignments used, quality = 0.92: HA GLN 105 + QD1 LEU 93 OK 92 100 98 94 3.3-4.6 3.3/3273=63, 3278/2.1=35, ~3295=34, 5.4/3297=33...(6) HA GLN 91 - QD1 LEU 93 far 0 100 0 - 5.1-6.2 HB3 SER 111 - QD1 LEU 93 far 0 81 0 - 5.1-7.8 HA PRO 112 - QD1 LEU 93 far 0 99 0 - 5.2-7.2 QA GLY 106 - QD1 LEU 93 far 0 81 0 - 5.6-7.8 HA PHE 92 - QD1 LEU 93 far 0 83 0 - 6.5-7.0 HA GLN 59 - QD1 LEU 393 far 0 89 0 - 8.6-12.1 HA GLN 59 - QD1 LEU 93 far 0 89 0 - 9.7-13.2 Violated in 4 structures by 0.01 A. Peak 3280 from c13no.peaks (7.77, 1.93, 41.68 ppm; 4.41 A): 1 out of 4 assignments used, quality = 1.00: H GLY 94 + HB2 LEU 93 OK 100 100 100 100 3.1-3.7 1176=89, 1178/1.8=88, 422/4.0=64, 1180/3.1=60...(14) H GLU 90 - HB2 LEU 93 far 0 68 0 - 5.5-6.8 H ALA 61 - HB2 LEU 93 far 0 90 0 - 9.3-11.9 H ALA 117 - HB2 LEU 93 far 0 95 0 - 9.5-11.8 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 2.1-2.6 4.0=100 H LEU 62 - HB2 LEU 93 far 0 93 0 - 7.8-10.4 Violated in 0 structures by 0.00 A. Peak 3282 from c13no.peaks (8.14, 1.37, 41.68 ppm; 3.83 A): 1 out of 2 assignments used, quality = 0.99: H LEU 93 + HB3 LEU 93 OK 99 99 100 100 3.0-3.7 765=98, 3285/3.0=60, 767/3.1=54, 422/1178=49...(15) H LEU 62 - HB3 LEU 93 far 0 78 0 - 8.0-10.5 Violated in 0 structures by 0.00 A. Peak 3283 from c13no.peaks (7.78, 1.37, 41.68 ppm; 4.30 A): 1 out of 2 assignments used, quality = 0.99: H GLY 94 + HB3 LEU 93 OK 99 99 100 100 2.4-3.2 1178=97, 1176/1.8=87, 422/765=66, 1180/3.1=56...(13) H ALA 61 - HB3 LEU 93 far 0 99 0 - 9.0-11.7 Violated in 0 structures by 0.00 A. Peak 3284 from c13no.peaks (6.94, 2.00, 27.63 ppm; 5.50 A increased from 4.60 A): 1 out of 3 assignments used, quality = 0.72: QD PHE 92 + HG LEU 93 OK 72 83 88 100 4.9-5.6 3289/2.1=96, 3296/2.1=76, 4.6/3285=76, 1864/389=76...(13) H LEU 96 - HG LEU 93 far 0 100 0 - 6.6-8.8 HE22 GLN 59 - HG LEU 393 far 0 73 0 - 8.1-10.9 Violated in 4 structures by 0.01 A. Peak 3285 from c13no.peaks (8.14, 2.00, 27.63 ppm; 3.72 A): 1 out of 2 assignments used, quality = 0.22: H LEU 93 + HG LEU 93 OK 22 99 23 99 3.5-4.9 767/2.1=63, 765/3.0=57, 2.9/389=55, 5.2=37...(13) H LEU 62 - HG LEU 93 far 0 78 0 - 9.5-11.8 Violated in 18 structures by 0.59 A. Peak 3286 from c13no.peaks (7.80, 1.99, 27.63 ppm; 4.70 A): 2 out of 3 assignments used, quality = 0.89: H VAL 77 + QG PRO 75 OK 85 90 100 94 3.5-4.4 304/2.2=59, 294/4.8=56, 1017=32, 1015/7.5=21...(6) H GLY 94 + HG LEU 93 OK 27 73 38 100 3.7-5.3 3.6/389=70, 438/2718=64, 5.5=63, 1176/3.0=62...(12) H VAL 77 - QG PRO 375 far 0 90 0 - 5.7-7.4 Violated in 0 structures by 0.00 A. Peak 3287 from c13no.peaks (4.10, 0.93, 26.01 ppm; 4.15 A): 0 out of 4 assignments used, quality = 0.00: HA ALA 102 + QD1 LEU 93 far 0 57 0 - 6.4-8.6 HA GLU 114 + QD1 LEU 93 far 0 92 0 - 8.1-9.7 HA ALA 63 + QD1 LEU 393 far 0 100 0 - 8.9-10.9 HA GLU 85 + QD1 LEU 93 far 0 60 0 - 9.2-12.4 Violated in 20 structures by 2.83 A. Peak 3288 from c13no.peaks (4.09, 0.80, 23.98 ppm; 4.50 A): 0 out of 6 assignments used, quality = 0.00: HA GLU 114 + QD2 LEU 93 far 0 100 0 - 5.9-8.3 HA LEU 96 + QD2 LEU 93 far 0 83 0 - 6.4-8.5 HA ALA 63 + QD2 LEU 393 far 0 92 0 - 7.1-10.0 HA GLU 85 + QD2 LEU 93 far 0 95 0 - 8.8-12.1 HD2 PRO 58 + QD2 LEU 393 far 0 100 0 - 9.0-10.5 HA TYR 52 + QD2 LEU 93 far 0 92 0 - 9.1-10.5 Violated in 20 structures by 1.55 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 96 100 100 3.3-4.0 149=70, 1864/881=48, 2.2/3290=46, 440/3294=43...(15) H LEU 96 - QD2 LEU 93 far 0 100 0 - 5.2-7.2 HE22 GLN 59 - QD2 LEU 393 far 0 90 0 - 5.6-7.9 Violated in 2 structures by 0.00 A. Peak 3290 from c13no.peaks (7.05, 0.80, 23.98 ppm; 4.97 A increased from 4.42 A): 1 out of 5 assignments used, quality = 0.95: QE PHE 92 + QD2 LEU 93 OK 95 100 95 100 4.0-4.7 2.2/3289=93, ~3296=47, ~3284=47, 112/3.9=46...(10) QD PHE 50 - QD2 LEU 93 far 0 65 0 - 8.6-9.6 QD PHE 50 - QD2 LEU 393 far 0 65 0 - 9.5-12.1 QE PHE 92 - QD2 LEU 393 far 0 100 0 - 9.7-11.6 HD2 HIS 51 - QD2 LEU 93 far 0 93 0 - 9.8-11.3 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 5 assignments used, quality = 0.81: H ALA 95 + QD2 LEU 93 OK 72 78 93 100 4.5-5.4 439/3294=66, 431/1180=66, 1865/881=52, 445/3289=47...(12) HE21 GLN 101 + QD2 LEU 93 OK 31 92 60 56 3.2-7.1 455/6.2=28, 3.5/3269=24, 3303/6.2=19 HE21 GLN 59 - QD2 LEU 393 far 7 87 8 - 4.8-7.6 HE21 GLN 64 - QD2 LEU 393 far 0 90 0 - 8.5-12.2 H LEU 122 - QD2 LEU 93 far 0 98 0 - 9.6-11.3 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 3.8-4.7 1180=99, 3.6/881=81, 1176/3.1=78, 1178/3.1=76...(16) H ALA 117 - QD2 LEU 93 far 0 81 0 - 6.3-8.4 H ALA 61 - QD2 LEU 93 far 0 99 0 - 8.6-10.8 H ALA 61 - QD2 LEU 393 far 0 99 0 - 8.9-11.0 Violated in 0 structures by 0.00 A. Peak 3293 from c13no.peaks (7.96, 0.80, 23.98 ppm; 5.29 A increased from 4.70 A): 1 out of 3 assignments used, quality = 0.83: H ALA 115 + QD2 LEU 93 OK 83 97 90 95 3.5-5.6 566/1264=59, 3698/3266=54, 2.9/3253=37, 3.0/3278=27...(9) H VAL 104 - QD2 LEU 93 far 10 99 10 - 5.2-6.6 H GLY 121 - QD2 LEU 93 far 0 99 0 - 9.7-11.1 Violated in 3 structures by 0.07 A. Peak 3294 from c13no.peaks (8.13, 0.80, 23.98 ppm; 4.03 A): 1 out of 4 assignments used, quality = 1.00: H LEU 93 + QD2 LEU 93 OK 100 100 100 100 2.2-3.9 767=85, 2718/2.1=78, 2.9/881=74, 765/3.1=65...(17) H LEU 62 - QD2 LEU 93 far 0 93 0 - 7.6-9.7 H GLN 64 - QD2 LEU 393 far 0 100 0 - 8.5-11.0 H LEU 62 - QD2 LEU 393 far 0 93 0 - 9.3-11.3 Violated in 0 structures by 0.00 A. Peak 3295 from c13no.peaks (8.57, 0.80, 23.98 ppm; 5.41 A increased from 4.81 A): 1 out of 3 assignments used, quality = 0.87: H GLN 105 + QD2 LEU 93 OK 87 98 95 94 3.9-5.5 ~3279=59, 3.0/3278=43, 6.5/1231=40, 6.5/1342=36 H GLU 60 - QD2 LEU 393 far 0 97 0 - 7.3-9.0 H GLU 60 - QD2 LEU 93 far 0 97 0 - 9.9-13.0 Violated in 2 structures by 0.01 A. Peak 3296 from c13no.peaks (6.93, 0.93, 26.01 ppm; 5.50 A increased from 4.86 A): 1 out of 3 assignments used, quality = 0.86: QD PHE 92 + QD1 LEU 93 OK 86 96 90 100 5.1-5.6 3289/2.1=99, 107/3.9=78, 3284/2.1=76, 440/4.7=68...(13) H LEU 96 - QD1 LEU 93 far 0 100 0 - 6.2-8.3 HE22 GLN 59 - QD1 LEU 393 far 0 90 0 - 8.2-10.2 Violated in 5 structures by 0.01 A. Peak 3297 from c13no.peaks (7.25, 0.93, 26.01 ppm; 5.24 A): 1 out of 2 assignments used, quality = 0.97: HE21 GLN 105 + QD1 LEU 93 OK 97 99 98 100 2.8-5.2 2.3/3273=91, 1224=88, 1.7/1230=81, 1342/2.1=81...(7) QD PHE 47 - QD1 LEU 93 far 0 99 0 - 7.6-9.3 Violated in 1 structures by 0.00 A. Peak 3298 from c13no.peaks (7.78, 0.93, 26.01 ppm; 4.91 A increased from 4.62 A): 1 out of 3 assignments used, quality = 0.99: H GLY 94 + QD1 LEU 93 OK 99 99 100 100 4.0-4.9 5.0=96, 1180/2.1=84, 1176/3271=83, 1178/3.1=80...(14) H ALA 117 - QD1 LEU 93 far 0 81 0 - 8.9-10.4 H ALA 61 - QD1 LEU 93 far 0 99 0 - 9.7-11.9 Violated in 1 structures by 0.00 A. Peak 3299 from c13no.peaks (7.95, 0.93, 26.01 ppm; 5.03 A): 0 out of 2 assignments used, quality = 0.00: H ALA 115 + QD1 LEU 93 far 0 100 0 - 6.0-7.4 H VAL 104 + QD1 LEU 93 far 0 90 0 - 7.1-8.1 Violated in 20 structures by 1.36 A. Peak 3300 from c13no.peaks (8.13, 0.93, 26.01 ppm; 4.69 A increased from 4.17 A): 1 out of 2 assignments used, quality = 1.00: H LEU 93 + QD1 LEU 93 OK 100 100 100 100 3.6-4.7 4.7=100 H LEU 62 - QD1 LEU 93 far 0 93 0 - 8.9-10.7 Violated in 0 structures by 0.00 A. Peak 3301 from c13no.peaks (8.55, 0.93, 26.01 ppm; 5.50 A increased from 5.09 A): 0 out of 2 assignments used, quality = 0.00: H GLN 105 + QD1 LEU 93 far 11 71 15 - 5.5-6.2 H GLU 60 + QD1 LEU 393 far 0 68 0 - 9.8-11.0 Violated in 19 structures by 0.36 A. Peak 3302 from c13no.peaks (6.72, 3.76, 46.54 ppm; 4.51 A): 1 out of 2 assignments used, quality = 0.87: HE22 GLN 101 + HA2 GLY 94 OK 87 99 93 95 3.2-5.7 456/1.8=56, ~455=45, 1.7/3303=39, 456=36...(6) HE22 GLN 105 - HA2 GLY 94 far 4 71 5 - 4.1-7.2 Violated in 2 structures by 0.13 A. Peak 3303 from c13no.peaks (7.63, 3.76, 46.54 ppm; 3.75 A): 2 out of 5 assignments used, quality = 0.98: H ALA 95 + HA2 GLY 94 OK 93 93 100 100 3.0-3.3 3.4=100 HE21 GLN 101 + HA2 GLY 94 OK 66 99 70 96 3.1-6.4 1.7/3302=54, 455/1.8=49, 455=34, ~3306=31...(11) HE21 GLN 59 - HA2 GLY 394 far 0 97 0 - 7.7-9.5 H GLY 57 - HA2 GLY 94 far 0 96 0 - 9.5-12.1 HE21 GLN 64 - HA2 GLY 94 far 0 73 0 - 9.7-12.7 Violated in 0 structures by 0.00 A. Peak 3304 from c13no.peaks (7.78, 3.76, 46.54 ppm; 3.55 A): 1 out of 2 assignments used, quality = 0.99: H GLY 94 + HA2 GLY 94 OK 99 99 100 100 2.3-2.4 2.9=100 H ALA 61 - HA2 GLY 94 far 0 99 0 - 5.9-8.7 Violated in 0 structures by 0.00 A. Peak 3305 from c13no.peaks (8.14, 3.76, 46.54 ppm; 5.50 A increased from 4.95 A): 1 out of 4 assignments used, quality = 0.54: H LEU 93 + HA2 GLY 94 OK 54 99 55 100 5.3-5.7 422/2.9=98, 439/3.4=81, 5.9=79, 765/5.9=57...(12) H LEU 62 - HA2 GLY 94 far 0 78 0 - 6.2-8.3 HE1 HIS 51 - HA2 GLY 94 far 0 90 0 - 7.0-8.8 H GLN 64 - HA2 GLY 94 far 0 95 0 - 9.3-11.0 Violated in 15 structures by 0.09 A. Peak 3306 from c13no.peaks (6.72, 3.79, 46.54 ppm; 4.61 A): 2 out of 2 assignments used, quality = 0.96: HE22 GLN 101 + HA3 GLY 94 OK 95 99 100 96 2.2-4.2 1.7/455=55, 456=54, 456/1.8=37, 1206/3340=32...(6) HE22 GLN 105 + HA3 GLY 94 OK 22 71 58 54 2.7-5.7 1230/6.2=22, 1231/6.2=21, 521/5.3=19, 521/1.8=8 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 4 assignments used, quality = 0.99: H ALA 95 + HA3 GLY 94 OK 93 93 100 100 3.2-3.5 3.4=100 HE21 GLN 101 + HA3 GLY 94 OK 89 99 93 97 1.9-4.7 455=56, 1.7/3306=43, ~3302=41, 1198/3340=30...(11) HE21 GLN 59 - HA3 GLY 394 far 0 97 0 - 7.0-8.8 H GLY 57 - HA3 GLY 94 far 0 96 0 - 9.7-12.3 Violated in 0 structures by 0.00 A. Peak 3308 from c13no.peaks (7.79, 3.79, 46.54 ppm; 3.65 A): 1 out of 2 assignments used, quality = 0.93: H GLY 94 + HA3 GLY 94 OK 93 93 100 100 2.9-2.9 2.9=100 H ALA 61 - HA3 GLY 94 far 0 100 0 - 6.8-9.4 Violated in 0 structures by 0.00 A. Peak 3309 from c13no.peaks (8.14, 3.79, 46.54 ppm; 5.50 A increased from 4.90 A): 1 out of 3 assignments used, quality = 0.25: H LEU 93 + HA3 GLY 94 OK 25 99 25 100 5.5-5.8 422/2.9=98, 439/3.4=81, 5.9=79, 765/5.9=57...(12) H LEU 62 - HA3 GLY 94 far 0 78 0 - 7.1-9.2 HE1 HIS 51 - HA3 GLY 94 far 0 90 0 - 7.6-9.1 Violated in 20 structures by 0.18 A. Peak 3310 from c13no.peaks (1.87, 1.61, 20.52 ppm; 3.71 A): 2 out of 9 assignments used, quality = 0.77: HG LEU 96 + QB ALA 95 OK 55 99 60 92 2.9-5.7 2.1/3311=54, 1185/3.6=33, 793/1727=27, ~1113=25...(10) QB ALA 61 + QB ALA 95 OK 48 65 100 74 1.4-2.3 4.9/1715=28, 2.9/1725=18, 1597/8169=15, 3.6/1726=14...(11) HG2 GLN 91 - QB ALA 95 far 0 63 0 - 4.4-6.0 QB ALA 61 - QB ALA 395 far 0 65 0 - 5.5-7.4 QB ARG 66 - QB ALA 95 far 0 100 0 - 7.0-8.7 QB ARG 66 - QB ALA 395 far 0 100 0 - 7.3-8.7 HB3 PRO 109 - QB ALA 95 far 0 83 0 - 7.5-9.3 HG LEU 96 - QB ALA 395 far 0 99 0 - 7.7-9.9 HG2 GLN 91 - QB ALA 395 far 0 63 0 - 8.9-10.3 Violated in 0 structures by 0.00 A. Peak 3311 from c13no.peaks (-0.07, 1.61, 20.52 ppm; 4.31 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 96 + QB ALA 95 OK 100 100 100 100 2.5-4.1 252/246=59, 1749/1713=54, 1189/3.6=52, 167/1722=49...(21) QD2 LEU 96 - QB ALA 395 far 0 100 0 - 6.1-7.0 Violated in 0 structures by 0.00 A. Peak 3312 from c13no.peaks (-0.07, 4.07, 53.19 ppm; 3.81 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 96 + HA LEU 96 OK 99 99 100 100 1.4-2.6 3.7=100 QD2 LEU 96 - HA LEU 396 far 0 99 0 - 7.5-8.3 Violated in 0 structures by 0.00 A. Peak 3313 from c13no.peaks (0.55, 1.87, 25.04 ppm; 3.91 A): 1 out of 2 assignments used, quality = 0.99: QD1 LEU 96 + HG LEU 96 OK 99 99 100 100 2.1-2.1 2.1=100 QD1 LEU 96 - HG LEU 396 far 0 99 0 - 9.5-11.4 Violated in 0 structures by 0.00 A. Peak 3314 from c13no.peaks (-0.07, 0.54, 26.34 ppm; 3.16 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 96 + QD1 LEU 96 OK 99 99 100 100 1.9-2.1 2.1=100 QD2 LEU 96 - QD1 LEU 396 far 0 99 0 - 7.0-8.2 Violated in 0 structures by 0.00 A. Peak 3316 from c13no.peaks (2.05, 0.92, 41.54 ppm; 4.57 A): 2 out of 6 assignments used, quality = 1.00: HB2 GLN 101 + HB3 LEU 96 OK 98 98 100 100 1.6-2.8 3506/3317=62, 3.0/3335=54, ~4096=52, ~3509=51...(32) HG3 GLN 101 + HB3 LEU 96 OK 80 100 80 100 2.6-5.0 4090/1.8=82, ~4096=69, 4092/3.1=65, ~3337=57...(27) HB3 PRO 58 - HB3 LEU 96 far 2 65 3 - 4.4-8.7 HB3 PRO 97 - HB3 LEU 96 far 0 95 0 - 5.4-6.1 QB GLU 99 - HB3 LEU 96 far 0 100 0 - 5.9-7.4 HB3 PRO 58 - HB3 LEU 396 far 0 65 0 - 6.7-9.5 Violated in 0 structures by 0.00 A. Peak 3317 from c13no.peaks (0.91, 0.54, 26.34 ppm; 3.03 A increased from 2.85 A): 1 out of 8 assignments used, quality = 0.99: HB3 LEU 96 + QD1 LEU 96 OK 99 100 100 100 2.3-3.0 3.1=93, 1743/2.1=61, 3.8/1188=23, ~931=20...(16) QD1 LEU 118 - QD1 LEU 96 far 0 90 0 - 3.7-4.9 QG2 ILE 100 - QD1 LEU 96 far 0 90 0 - 4.0-5.2 QD1 LEU 93 - QD1 LEU 96 far 0 85 0 - 5.0-6.1 QD2 LEU 118 - QD1 LEU 96 far 0 100 0 - 5.1-6.2 QG1 VAL 88 - QD1 LEU 96 far 0 98 0 - 6.0-8.0 QG1 VAL 88 - QD1 LEU 396 far 0 98 0 - 9.1-10.3 QG2 ILE 100 - QD1 LEU 396 far 0 90 0 - 9.6-10.9 Violated in 1 structures by 0.00 A. Peak 3318 from c13no.peaks (0.79, 0.54, 26.34 ppm; 3.05 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 93 + QD1 LEU 96 far 2 100 3 - 3.1-4.4 QD1 LEU 89 + QD1 LEU 96 far 0 76 0 - 8.5-9.8 Violated in 20 structures by 0.67 A. Peak 3319 from c13no.peaks (1.09, 0.54, 26.34 ppm; 3.34 A): 1 out of 4 assignments used, quality = 1.00: QG1 VAL 119 + QD1 LEU 96 OK 100 100 100 100 1.5-1.8 3951=99, 3949/2.1=67, 3952/2.1=63, 2.1/1754=53...(13) QG2 VAL 88 - QD1 LEU 96 far 0 78 0 - 8.0-10.0 QG1 VAL 119 - QD1 LEU 396 far 0 100 0 - 8.1-9.4 QG2 VAL 88 - QD1 LEU 396 far 0 78 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 3320 from c13no.peaks (1.40, 0.54, 26.34 ppm; 4.10 A): 1 out of 4 assignments used, quality = 0.97: QB ALA 115 + QD1 LEU 96 OK 97 98 100 99 1.7-2.7 1679=79, 1681/3591=58, 1688/165=54, 1687/148=43...(9) HB3 LEU 93 - QD1 LEU 96 far 0 65 0 - 4.5-6.3 HG LEU 62 - QD1 LEU 96 far 0 100 0 - 6.0-8.7 HG LEU 62 - QD1 LEU 396 far 0 100 0 - 7.5-10.6 Violated in 0 structures by 0.00 A. Peak 3321 from c13no.peaks (1.55, 0.54, 26.34 ppm; 3.53 A): 2 out of 7 assignments used, quality = 1.00: HB2 LEU 96 + QD1 LEU 96 OK 100 100 100 100 1.9-2.3 3.1=100 HG12 ILE 100 + QD1 LEU 96 OK 40 63 65 99 2.5-4.3 2.9/3463=40, ~3472=39, 3468=28, 1.8/3470=26...(21) QB ALA 117 - QD1 LEU 96 far 0 65 0 - 5.2-6.4 QB ALA 63 - QD1 LEU 396 far 0 100 0 - 5.5-7.2 HB3 LEU 122 - QD1 LEU 96 far 0 83 0 - 5.5-8.9 QB ALA 63 - QD1 LEU 96 far 0 100 0 - 8.0-10.2 QG ARG 108 - QD1 LEU 96 far 0 81 0 - 8.7-10.1 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 7 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 - 4.1-5.8 HB2 LEU 122 - QD1 LEU 96 far 0 57 0 - 4.7-8.0 HB3 PRO 109 - QD1 LEU 96 far 0 99 0 - 5.1-7.0 QB ALA 61 - QD1 LEU 396 far 0 92 0 - 6.9-8.8 HG LEU 96 - QD1 LEU 396 far 0 100 0 - 9.5-11.4 QB ARG 66 - QD1 LEU 396 far 0 89 0 - 9.6-12.0 Violated in 0 structures by 0.00 A. Peak 3323 from c13no.peaks (2.05, 0.54, 26.34 ppm; 3.95 A increased from 3.72 A): 2 out of 7 assignments used, quality = 0.96: HB2 GLN 101 + QD1 LEU 96 OK 86 98 88 100 3.2-4.1 3.0/3331=64, 3506=62, 437/3324=55, 3.0/4092=47...(33) HG3 GLN 101 + QD1 LEU 96 OK 72 100 73 100 2.6-4.3 1.8/3324=69, 4092=65, 4089/3331=53, 4090/3.1=49...(28) HB3 PRO 58 - QD1 LEU 96 far 0 65 0 - 4.5-6.8 HB3 PRO 58 - QD1 LEU 396 far 0 65 0 - 4.9-6.9 QB GLU 99 - QD1 LEU 96 far 0 100 0 - 7.0-8.1 HB3 PRO 97 - QD1 LEU 96 far 0 95 0 - 7.1-7.4 QG PRO 126 - QD1 LEU 96 far 0 83 0 - 8.4-14.1 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 7 assignments used, quality = 0.99: HG2 GLN 101 + QD1 LEU 96 OK 99 99 100 100 2.6-3.5 3503=92, 4096/3.1=65, 1.8/4092=65, 3596/3591=63...(27) HB2 PRO 58 - QD1 LEU 96 far 0 71 0 - 4.5-5.9 HB2 PRO 58 - QD1 LEU 396 far 0 71 0 - 5.5-7.2 QG GLU 99 - QD1 LEU 96 far 0 57 0 - 5.7-6.6 HG3 GLU 60 - QD1 LEU 396 far 0 93 0 - 6.3-9.6 HG2 GLU 114 - QD1 LEU 96 far 0 78 0 - 6.5-8.3 HG3 GLU 60 - QD1 LEU 96 far 0 93 0 - 9.1-12.3 Violated in 0 structures by 0.00 A. Peak 3325 from c13no.peaks (3.23, 0.54, 26.34 ppm; 4.78 A): 1 out of 6 assignments used, quality = 1.00: HD3 PRO 97 + QD1 LEU 96 OK 100 100 100 100 4.0-4.6 4.8=97, 3327/2.1=91, 4.8/3317=65, ~3413=65...(19) QD ARG 103 - QD1 LEU 96 far 0 97 0 - 5.2-8.4 HB2 PHE 50 - QD1 LEU 96 far 0 68 0 - 7.7-9.8 QD ARG 124 - QD1 LEU 96 far 0 96 0 - 9.4-12.9 QD ARG 124 - QD1 LEU 396 far 0 96 0 - 9.5-15.7 HD3 PRO 97 - QD1 LEU 396 far 0 100 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 3326 from c13no.peaks (1.55, -0.07, 21.49 ppm; 3.81 A): 2 out of 9 assignments used, quality = 1.00: HB2 LEU 96 + QD2 LEU 96 OK 100 100 100 100 2.5-3.2 3.1=100 HG12 ILE 100 + QD2 LEU 96 OK 63 63 100 100 2.1-3.4 2.1/3472=78, 2.9/3464=46, 1.8/3471=36, 3468/2.1=32...(20) QB ALA 117 - QD2 LEU 96 far 0 65 0 - 5.8-7.0 QB ALA 63 - QD2 LEU 396 far 0 100 0 - 6.1-7.9 HB3 LEU 122 - QD2 LEU 96 far 0 83 0 - 7.0-9.0 QB ALA 63 - QD2 LEU 96 far 0 100 0 - 7.3-9.1 QB ALA 117 - QD2 LEU 396 far 0 65 0 - 8.3-9.7 HG12 ILE 100 - QD2 LEU 396 far 0 63 0 - 9.0-9.8 HB2 LEU 96 - QD2 LEU 396 far 0 100 0 - 9.4-10.3 Violated in 0 structures by 0.00 A. Peak 3327 from c13no.peaks (3.23, -0.07, 21.49 ppm; 3.99 A): 1 out of 6 assignments used, quality = 1.00: HD3 PRO 97 + QD2 LEU 96 OK 100 100 100 100 1.9-3.0 3414=89, 1.8/3413=71, 2728/3472=63, 3.8/931=58...(21) QD ARG 103 - QD2 LEU 96 far 0 97 0 - 6.6-9.5 QD ARG 124 - QD2 LEU 396 far 0 96 0 - 7.8-13.8 HD3 PRO 97 - QD2 LEU 396 far 0 100 0 - 7.9-8.9 HB2 PHE 50 - QD2 LEU 96 far 0 68 0 - 8.1-9.5 QD ARG 124 - QD2 LEU 96 far 0 96 0 - 8.5-12.0 Violated in 0 structures by 0.00 A. Peak 3328 from c13no.peaks (1.56, 1.87, 25.04 ppm; 4.39 A): 2 out of 5 assignments used, quality = 0.96: HB2 LEU 96 + HG LEU 96 OK 95 95 100 100 2.5-3.0 3.0=100 HG12 ILE 100 + HG LEU 96 OK 35 83 43 100 1.8-5.0 ~3472=60, 3468/2.1=56, 3469/2.1=50, ~3471=41...(14) HB3 LEU 122 - HG LEU 96 far 0 96 0 - 6.6-12.0 QB ALA 63 - HG LEU 396 far 0 99 0 - 7.0-10.0 QB ALA 63 - HG LEU 96 far 0 99 0 - 8.8-11.8 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 7 assignments used, quality = 1.00: HB3 LEU 96 + HG LEU 96 OK 100 100 100 100 2.2-3.0 3.0=100 QG2 ILE 100 + HG LEU 96 OK 23 73 33 98 3.9-6.8 ~3463=46, ~3472=45, ~3464=44, ~3468=34...(13) QD1 LEU 118 - HG LEU 96 far 0 99 0 - 5.5-7.8 QD1 LEU 93 - HG LEU 96 far 0 97 0 - 6.8-8.6 QD2 LEU 118 - HG LEU 96 far 0 98 0 - 6.9-9.2 QG1 VAL 88 - HG LEU 96 far 0 89 0 - 7.2-10.9 QG1 VAL 88 - HG LEU 396 far 0 89 0 - 9.9-13.0 Violated in 0 structures by 0.00 A. Peak 3330 from c13no.peaks (3.76, 1.87, 25.04 ppm; 4.26 A): 0 out of 4 assignments used, quality = 0.00: HA LEU 93 + HG LEU 96 far 0 98 0 - 4.6-7.2 HA3 GLY 94 + HG LEU 96 far 0 65 0 - 4.9-7.4 HA2 GLY 94 + HG LEU 96 far 0 100 0 - 5.7-8.6 HA LEU 62 + HG LEU 96 far 0 83 0 - 7.0-11.4 Violated in 18 structures by 0.78 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 2.2-3.4 3500=90, 3501/3591=57, 3509/3.1=50, 434/3324=41...(32) Violated in 0 structures by 0.00 A. Peak 3332 from c13no.peaks (3.75, 0.54, 26.34 ppm; 4.22 A increased from 3.38 A): 1 out of 4 assignments used, quality = 1.00: HA LEU 93 + QD1 LEU 96 OK 100 100 100 100 2.8-4.3 3261=100, 1864/148=45, 2.9/3357=41, 3.6/1181=37...(8) HA2 GLY 94 - QD1 LEU 96 far 0 100 0 - 4.8-6.6 HA LEU 62 - QD1 LEU 96 far 0 65 0 - 6.6-9.1 HA LEU 62 - QD1 LEU 396 far 0 65 0 - 9.6-11.1 Violated in 1 structures by 0.00 A. Peak 3333 from c13no.peaks (2.37, 0.92, 41.54 ppm; 5.15 A): 2 out of 5 assignments used, quality = 1.00: HG2 GLN 101 + HB3 LEU 96 OK 99 99 100 100 2.0-3.9 4096/1.8=98, 3503/3.1=84, ~4090=73, 1183/3.8=65...(25) QG GLU 99 + HB3 LEU 96 OK 23 57 63 63 4.8-5.6 2230/3467=30, 8.0/3335=24, 8.4/3316=12, 6.9/1139=12 HB2 PRO 58 - HB3 LEU 96 far 9 71 13 - 4.9-7.3 HB2 PRO 58 - HB3 LEU 396 far 0 71 0 - 6.9-9.4 HG3 GLU 60 - HB3 LEU 96 far 0 93 0 - 9.7-13.2 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 3 assignments used, quality = 1.00: HD3 PRO 97 + HB3 LEU 96 OK 100 100 100 100 1.8-3.3 4.8=100 QD ARG 103 - HB3 LEU 96 far 0 97 0 - 7.5-9.6 QD ARG 124 - HB3 LEU 396 far 0 96 0 - 8.9-17.8 Violated in 0 structures by 0.00 A. Peak 3335 from c13no.peaks (3.57, 0.92, 41.54 ppm; 5.15 A): 1 out of 2 assignments used, quality = 0.98: HA GLN 101 + HB3 LEU 96 OK 98 98 100 100 2.3-3.5 3509/1.8=97, 3331/3317=87, 3502/3.1=64, 462/3.8=55...(30) HD3 PRO 109 - HB3 LEU 96 far 0 60 0 - 8.7-11.4 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 6 assignments used, quality = 0.68: HD2 PRO 97 + HB3 LEU 96 OK 68 68 100 100 3.3-4.5 4.8=100 HA3 GLY 94 - HB3 LEU 96 far 0 100 0 - 5.3-6.3 HD3 PRO 58 - HB3 LEU 396 far 0 76 0 - 5.8-7.4 HA VAL 104 - HB3 LEU 96 far 0 100 0 - 6.7-8.2 HD3 PRO 58 - HB3 LEU 96 far 0 76 0 - 8.1-10.3 HA LEU 62 - HB3 LEU 96 far 0 97 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 3337 from c13no.peaks (2.37, 1.54, 41.54 ppm; 4.62 A): 1 out of 6 assignments used, quality = 0.99: HG2 GLN 101 + HB2 LEU 96 OK 99 99 100 100 1.8-2.5 3503/3.1=73, 1.8/4090=72, 4096=70, 434/3509=68...(26) HB2 PRO 58 - HB2 LEU 96 far 0 71 0 - 5.8-7.5 QG GLU 99 - HB2 LEU 96 far 0 57 0 - 5.8-7.0 HB2 PRO 58 - HB2 LEU 396 far 0 71 0 - 7.6-9.8 HG2 GLU 114 - HB2 LEU 96 far 0 78 0 - 9.8-12.3 HG3 GLU 60 - HB2 LEU 96 far 0 93 0 - 9.9-13.2 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 3.3-4.3 4.8=100 QD ARG 103 - HB2 LEU 96 far 0 85 0 - 7.7-10.7 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 2.4-3.6 3509=97, 3331/3.1=80, 3335/1.8=71, 434/3337=61...(30) HD3 PRO 109 - HB2 LEU 96 far 0 60 0 - 8.0-10.1 Violated in 0 structures by 0.00 A. Peak 3340 from c13no.peaks (3.78, 1.54, 41.54 ppm; 4.70 A): 1 out of 6 assignments used, quality = 0.95: HA3 GLY 94 + HB2 LEU 96 OK 95 100 100 96 4.1-4.7 461/3.8=46, 455/1198=36, ~1181=31, ~1113=30...(11) HA2 GLY 94 - HB2 LEU 96 far 0 65 0 - 5.5-6.1 HA VAL 104 - HB2 LEU 96 far 0 95 0 - 6.7-7.9 HA LEU 62 - HB2 LEU 96 far 0 100 0 - 8.4-11.0 HD3 PRO 112 - HB2 LEU 96 far 0 78 0 - 8.8-12.5 HA GLU 113 - HB2 LEU 96 far 0 93 0 - 9.4-12.0 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 6 assignments used, quality = 0.85: HD2 PRO 97 + HA LEU 96 OK 85 85 100 100 2.3-2.3 3.8=100 HA3 GLY 94 - HA LEU 96 far 0 97 0 - 5.8-6.2 HD3 PRO 58 - HA LEU 396 far 0 90 0 - 6.0-7.0 HD3 PRO 58 - HA LEU 96 far 0 90 0 - 6.5-7.7 HA LEU 62 - HA LEU 96 far 0 87 0 - 8.2-10.7 HA VAL 104 - HA LEU 96 far 0 100 0 - 9.1-10.4 Violated in 0 structures by 0.00 A. Peak 3342 from c13no.peaks (3.23, 4.07, 53.19 ppm; 4.21 A): 1 out of 3 assignments used, quality = 0.97: HD3 PRO 97 + HA LEU 96 OK 97 97 100 100 2.1-2.4 3.8=100 QD ARG 124 - HA LEU 396 far 0 100 0 - 8.1-16.5 QD ARG 103 - HA LEU 96 far 0 85 0 - 9.6-11.6 Violated in 0 structures by 0.00 A. Peak 3343 from c13no.peaks (2.77, 4.07, 53.19 ppm; 4.90 A): 1 out of 2 assignments used, quality = 0.83: QB TYR 52 + HA LEU 96 OK 83 87 100 96 1.5-2.3 2060/931=58, 3382/3.8=57, 2059/5.0=44, 2061/3.8=33...(6) QB TYR 52 - HA LEU 396 far 0 87 0 - 8.7-9.9 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 6 assignments used, quality = 1.00: HG2 PRO 97 + HA LEU 96 OK 100 100 100 100 4.3-4.5 3408=100, 3411/931=60, ~3374=28, ~3377=18 HB VAL 119 - HA LEU 96 lone 1 93 28 4 4.3-6.7 3380/3.8=3 HG2 PRO 58 - HA LEU 396 lone 0 76 33 2 4.1-5.5 2159/978=1 HG2 PRO 58 - HA LEU 96 far 0 76 0 - 6.1-7.4 QG GLU 54 - HA LEU 96 far 0 83 0 - 6.2-8.4 HB VAL 119 - HA LEU 396 far 0 93 0 - 8.1-11.2 Violated in 0 structures by 0.00 A. Peak 3345 from c13no.peaks (2.06, 4.07, 53.19 ppm; 4.60 A): 1 out of 6 assignments used, quality = 0.99: HB2 GLN 101 + HA LEU 96 OK 99 99 100 100 3.6-3.8 4062/3.7=57, 3517/3.0=47, 3535/3367=47, 4060/3.7=46...(22) HB3 PRO 58 - HA LEU 96 poor 8 96 30 26 3.5-6.8 1747/931=17, 2141/3.8=7, 2.3/978=4 HG3 GLN 101 - HA LEU 96 far 0 97 0 - 4.8-6.4 HB3 PRO 97 - HA LEU 96 far 0 63 0 - 4.8-4.9 HB3 PRO 58 - HA LEU 396 far 0 96 0 - 6.0-7.7 QB GLU 99 - HA LEU 96 far 0 89 0 - 6.7-7.9 Violated in 0 structures by 0.00 A. Peak 3346 from c13no.peaks (6.54, -0.07, 21.49 ppm; 4.25 A): 2 out of 2 assignments used, quality = 1.00: QE TYR 52 + QD2 LEU 96 OK 100 100 100 100 2.9-4.2 240=100, 2.2/252=89, 237/3472=61, 3.9/1749=50...(11) QE TYR 52 + QD2 LEU 396 OK 21 100 28 75 3.9-5.5 3.9/2060=47, 238/1753=32, 3975/3949=15, 2160/1751=11 Violated in 0 structures by 0.00 A. Peak 3347 from c13no.peaks (6.93, -0.07, 21.49 ppm; 3.53 A): 2 out of 6 assignments used, quality = 0.88: HE22 GLN 59 + QD2 LEU 396 OK 82 89 100 92 1.7-3.2 3353/2.1=36, 1.7/3350=27, 3360/2.1=22, ~849=21...(16) H LEU 96 + QD2 LEU 96 OK 35 100 35 100 3.3-4.3 3.0/931=59, 1189=55, 1186/3.1=54, 3.8/1743=49...(18) QD PHE 92 - QD2 LEU 96 far 0 95 0 - 3.7-5.4 HE22 GLN 59 - QD2 LEU 96 far 0 89 0 - 5.3-7.7 QD PHE 92 - QD2 LEU 396 far 0 95 0 - 7.4-8.5 H LEU 96 - QD2 LEU 396 far 0 100 0 - 9.1-10.1 Violated in 0 structures by 0.00 A. Peak 3348 from c13no.peaks (6.85, -0.07, 21.49 ppm; 3.91 A): 0 out of 1 assignment used, quality = 0.00: HE22 GLN 64 + QD2 LEU 396 far 0 73 0 - 9.9-12.5 Violated in 20 structures by 7.95 A. Peak 3349 from c13no.peaks (7.04, -0.07, 21.49 ppm; 4.26 A): 1 out of 5 assignments used, quality = 1.00: QE PHE 92 + QD2 LEU 96 OK 100 100 100 100 1.7-3.7 167=100, 165/2.1=82, 2.2/183=68, 163/3949=62...(13) QE PHE 92 - QD2 LEU 396 far 0 100 0 - 5.8-7.4 HD2 HIS 51 - QD2 LEU 96 far 0 98 0 - 7.5-9.5 QD PHE 50 - QD2 LEU 96 far 0 78 0 - 7.6-8.8 QD PHE 50 - QD2 LEU 396 far 0 78 0 - 9.2-10.1 Violated in 0 structures by 0.00 A. Peak 3350 from c13no.peaks (7.63, -0.07, 21.49 ppm; 4.89 A): 2 out of 9 assignments used, quality = 0.99: HE21 GLN 59 + QD2 LEU 396 OK 98 98 100 100 1.4-2.7 1.7/3347=70, 849/3.1=59, ~3353=43, 3361/2.1=35...(15) H ALA 95 + QD2 LEU 96 OK 40 95 43 100 4.0-5.6 2.9/3311=77, 1113/2.1=73, 1112=66, 4.6/1189=55...(16) HE21 GLN 101 - QD2 LEU 96 far 7 99 8 - 4.8-6.6 HE21 GLN 59 - QD2 LEU 96 far 0 98 0 - 5.8-8.4 H GLY 57 - QD2 LEU 96 far 0 97 0 - 6.3-7.7 H GLY 57 - QD2 LEU 396 far 0 97 0 - 6.5-7.4 H LEU 122 - QD2 LEU 96 far 0 87 0 - 6.6-7.9 HE21 GLN 64 - QD2 LEU 396 far 0 71 0 - 9.1-11.2 H ALA 95 - QD2 LEU 396 far 0 95 0 - 9.6-10.6 Violated in 0 structures by 0.00 A. Peak 3351 from c13no.peaks (7.91, -0.07, 21.49 ppm; 5.26 A): 1 out of 3 assignments used, quality = 0.99: H VAL 119 + QD2 LEU 96 OK 99 99 100 100 3.6-4.6 1315=98, 3969/3949=96, 1314/2.1=86, 3.9/1753=83...(7) H VAL 119 - QD2 LEU 396 far 0 99 0 - 8.7-10.0 H GLN 91 - QD2 LEU 96 far 0 99 0 - 9.0-10.7 Violated in 0 structures by 0.00 A. Peak 3352 from c13no.peaks (8.49, -0.07, 21.49 ppm; 5.24 A): 3 out of 6 assignments used, quality = 1.00: H GLN 101 + QD2 LEU 96 OK 99 99 100 100 3.6-4.7 1141=91, 1140/2.1=87, 3489/3472=76, 2.9/1752=74...(21) H GLN 59 + QD2 LEU 396 OK 97 100 100 97 3.2-4.2 841/1753=66, 163/3350=40, 164/3347=35, 834/1751=33...(9) H ALA 116 + QD2 LEU 96 OK 67 92 98 75 3.9-5.0 964/167=56, 3358/2.1=32, 965/153=18 H GLN 59 - QD2 LEU 96 poor 16 100 63 25 3.6-6.7 3.9/1747=18, 133/167=8 H ALA 116 - QD2 LEU 396 far 0 92 0 - 8.4-9.5 H GLY 127 - QD2 LEU 96 far 0 100 0 - 10.0-15.5 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 7 assignments used, quality = 0.98: HE22 GLN 59 + QD1 LEU 396 OK 93 98 100 95 2.0-3.7 3347/2.1=50, 3360/2.1=25, ~849=24, 3972/3951=24...(14) QD PHE 92 + QD1 LEU 96 OK 67 100 68 100 2.4-3.8 148=86, 2.2/165=65, 3.8/182=37, ~167=36...(14) H LEU 96 - QD1 LEU 96 poor 19 96 20 - 2.8-4.5 HE22 GLN 107 - QD1 LEU 96 far 0 76 0 - 6.4-8.1 HE22 GLN 59 - QD1 LEU 96 far 0 98 0 - 7.4-9.8 QD PHE 92 - QD1 LEU 396 far 0 100 0 - 8.1-9.9 H PHE 50 - QD1 LEU 96 far 0 63 0 - 9.0-11.2 Violated in 0 structures by 0.00 A. Peak 3354 from c13no.peaks (7.04, 0.54, 26.34 ppm; 4.37 A): 1 out of 5 assignments used, quality = 0.97: QE PHE 92 + QD1 LEU 96 OK 97 97 100 100 1.5-2.4 165=96, 2.2/148=82, 167/2.1=77, 2.2/182=71...(14) QE PHE 92 - QD1 LEU 396 far 0 97 0 - 6.8-8.8 QD PHE 50 - QD1 LEU 96 far 0 93 0 - 7.4-9.3 HD2 HIS 51 - QD1 LEU 96 far 0 100 0 - 8.4-10.1 QD PHE 50 - QD1 LEU 396 far 0 93 0 - 8.9-10.4 Violated in 0 structures by 0.00 A. Peak 3355 from c13no.peaks (7.62, 0.54, 26.34 ppm; 4.77 A): 3 out of 7 assignments used, quality = 1.00: HE21 GLN 59 + QD1 LEU 396 OK 99 100 100 99 1.5-3.7 849/3.1=57, 1.7/3353=57, ~3347=52, 3350/2.1=50...(11) HE21 GLN 101 + QD1 LEU 96 OK 95 100 95 100 4.0-4.9 1201=94, 1194/3324=72, 1198/3.1=71, 3.5/4092=60...(17) H ALA 95 + QD1 LEU 96 OK 82 100 83 100 2.9-5.1 1113=77, 1112/2.1=59, 4.6/1188=51, 431/1181=51...(17) H LEU 122 - QD1 LEU 96 far 0 68 0 - 6.1-7.4 H GLY 57 - QD1 LEU 396 far 0 100 0 - 7.0-8.0 HE21 GLN 59 - QD1 LEU 96 far 0 100 0 - 8.0-10.8 H GLY 57 - QD1 LEU 96 far 0 100 0 - 8.3-10.0 Violated in 0 structures by 0.00 A. Peak 3356 from c13no.peaks (7.95, 0.54, 26.34 ppm; 4.92 A): 2 out of 3 assignments used, quality = 0.87: H VAL 104 + QD1 LEU 96 OK 76 87 88 100 4.1-5.3 3.2/3591=92, 725=79, 4.0/3589=69, 738/3331=58...(9) H ALA 115 + QD1 LEU 96 OK 48 100 55 87 4.4-5.5 2.9/3320=81, 630/3358=22, 1286/8292=9 H GLY 121 - QD1 LEU 96 far 0 87 0 - 6.3-7.6 Violated in 0 structures by 0.00 A. Peak 3357 from c13no.peaks (8.12, 0.54, 26.34 ppm; 5.50 A increased from 5.02 A): 1 out of 4 assignments used, quality = 0.46: H LEU 93 + QD1 LEU 96 OK 46 97 48 100 4.1-5.8 2.9/3261=90, 440/148=80, 438/1181=63, 6.4/165=50...(9) H LEU 62 - QD1 LEU 96 far 0 100 0 - 5.6-8.4 H LEU 62 - QD1 LEU 396 far 0 100 0 - 7.7-9.0 H GLN 64 - QD1 LEU 396 far 0 100 0 - 8.8-10.6 Violated in 14 structures by 0.11 A. Peak 3358 from c13no.peaks (8.49, 0.54, 26.34 ppm; 4.72 A): 3 out of 5 assignments used, quality = 1.00: H GLN 101 + QD1 LEU 96 OK 99 99 100 100 3.7-4.7 1140=99, 2.9/3331=84, 1141/2.1=67, 1134/4062=66...(21) H ALA 116 + QD1 LEU 96 OK 84 92 100 91 2.9-4.2 3.6/3320=68, 964/165=48, 630/3356=21, 965/148=20 H GLN 59 + QD1 LEU 396 OK 49 100 53 93 3.9-5.7 841/1754=49, 839/1679=42, 133/165=26, 164/3353=24...(9) H GLN 59 - QD1 LEU 96 far 0 100 0 - 5.7-8.7 H LEU 89 - QD1 LEU 96 far 0 89 0 - 8.6-10.7 Violated in 0 structures by 0.00 A. Peak 3359 from c13no.peaks (8.57, 0.54, 26.34 ppm; 5.50 A increased from 5.01 A): 2 out of 3 assignments used, quality = 0.80: H GLN 105 + QD1 LEU 96 OK 71 98 73 100 4.8-5.8 1220=97, 3.5/3591=96, 4.4/3589=75, 637/725=71...(6) H GLU 60 + QD1 LEU 396 OK 32 97 53 63 4.6-6.1 864/1679=30, 6.6/3353=28, 6.6/3355=15, 4.7/3358=13 H GLU 60 - QD1 LEU 96 far 0 97 0 - 6.8-10.0 Violated in 0 structures by 0.00 A. Peak 3360 from c13no.peaks (6.92, 1.87, 25.04 ppm; 3.83 A): 2 out of 6 assignments used, quality = 0.72: H LEU 96 + HG LEU 96 OK 57 96 60 99 3.0-5.0 1185=68, 1186/3.0=61, 1189/2.1=56, 1188/2.1=52...(8) HE22 GLN 59 + HG LEU 396 OK 35 98 38 94 3.3-5.6 3347/2.1=52, 3353/2.1=42, ~849=27, ~3350=24...(10) QD PHE 92 - HG LEU 96 far 17 100 18 - 3.4-6.5 HE22 GLN 59 - HG LEU 96 far 0 98 0 - 7.0-11.3 HE22 GLN 107 - HG LEU 96 far 0 76 0 - 8.1-11.8 QD PHE 92 - HG LEU 396 far 0 100 0 - 8.9-12.1 Violated in 4 structures by 0.10 A. Peak 3361 from c13no.peaks (7.63, 1.87, 25.04 ppm; 4.98 A): 3 out of 8 assignments used, quality = 0.99: HE21 GLN 59 + HG LEU 396 OK 97 98 100 99 2.0-4.2 849/2.9=62, 3350/2.1=55, ~3347=55, ~3353=44...(9) H ALA 95 + HG LEU 96 OK 56 95 60 99 3.5-7.0 1113/2.1=75, 1112/2.1=62, ~3311=52, 2.9/3310=46...(8) HE21 GLN 101 + HG LEU 96 OK 50 99 50 100 4.4-6.2 1201/2.1=78, 1198/3.0=77, 1202/2.1=65, ~1206=47...(6) H LEU 122 - HG LEU 96 far 0 87 0 - 7.0-10.6 HE21 GLN 59 - HG LEU 96 far 0 98 0 - 8.4-11.9 H GLY 57 - HG LEU 96 far 0 97 0 - 8.6-11.0 H GLY 57 - HG LEU 396 far 0 97 0 - 8.7-10.2 HE21 GLN 64 - HG LEU 396 far 0 71 0 - 10.0-14.8 Violated in 0 structures by 0.00 A. Peak 3362 from c13no.peaks (6.93, 0.92, 41.54 ppm; 4.38 A): 1 out of 4 assignments used, quality = 1.00: H LEU 96 + HB3 LEU 96 OK 100 100 100 100 3.5-4.0 3.8=100 HE22 GLN 59 - HB3 LEU 396 far 0 89 0 - 4.9-6.9 QD PHE 92 - HB3 LEU 96 far 0 95 0 - 5.6-6.9 HE22 GLN 59 - HB3 LEU 96 far 0 89 0 - 8.6-12.1 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 4 assignments used, quality = 1.00: H LEU 96 + HB2 LEU 96 OK 100 100 100 100 2.4-3.1 3.8=100 QD PHE 92 - HB2 LEU 96 far 12 95 13 - 3.9-5.8 HE22 GLN 59 - HB2 LEU 396 far 0 89 0 - 5.2-6.5 HE22 GLN 59 - HB2 LEU 96 far 0 89 0 - 9.2-11.8 Violated in 0 structures by 0.00 A. Peak 3364 from c13no.peaks (7.62, 1.54, 41.54 ppm; 5.11 A): 3 out of 5 assignments used, quality = 1.00: HE21 GLN 101 + HB2 LEU 96 OK 100 100 100 100 2.8-4.5 1198=93, 1194/3337=73, 1201/3.1=71, 1.7/1206=63...(13) H ALA 95 + HB2 LEU 96 OK 100 100 100 100 4.3-5.0 1113/3.1=71, 3.4/3340=70, 1112/3.1=60, 1111/5.7=58...(11) HE21 GLN 59 + HB2 LEU 396 OK 90 100 90 100 4.0-5.2 849=91, 3350/3.1=48, ~3347=47, 851/1.8=45...(10) H GLY 57 - HB2 LEU 96 far 0 100 0 - 9.0-11.0 H LEU 122 - HB2 LEU 96 far 0 68 0 - 9.4-10.6 Violated in 0 structures by 0.00 A. Peak 3365 from c13no.peaks (8.51, 1.54, 41.54 ppm; 5.33 A): 1 out of 4 assignments used, quality = 0.98: H GLN 101 + HB2 LEU 96 OK 98 98 100 100 3.2-4.6 2.9/3509=90, 1140/3.1=77, 1141/3.1=70, 3367/3.0=67...(16) H ALA 116 - HB2 LEU 96 far 0 100 0 - 5.8-7.8 H GLN 59 - HB2 LEU 396 far 0 90 0 - 6.1-8.0 H GLN 59 - HB2 LEU 96 far 0 90 0 - 7.4-10.5 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 5 assignments used, quality = 1.00: H LEU 96 + HA LEU 96 OK 100 100 100 100 2.8-2.9 3.0=100 HE22 GLN 59 - HA LEU 396 far 0 89 0 - 4.6-6.8 QD PHE 92 - HA LEU 96 far 0 95 0 - 5.7-6.9 HE22 GLN 59 - HA LEU 96 far 0 89 0 - 7.0-9.6 QD PHE 92 - HA LEU 396 far 0 95 0 - 9.6-10.6 Violated in 0 structures by 0.00 A. Peak 3367 from c13no.peaks (8.52, 4.07, 53.19 ppm; 5.32 A): 1 out of 4 assignments used, quality = 0.89: H GLN 101 + HA LEU 96 OK 89 89 100 100 4.4-5.0 3535/3345=68, 3365/3.0=67, 1140/3.7=63, 1141/3.7=58...(12) H GLN 59 - HA LEU 96 far 0 73 0 - 5.7-8.1 H GLN 59 - HA LEU 396 far 0 73 0 - 5.8-7.1 H ALA 116 - HA LEU 96 far 0 99 0 - 7.0-8.9 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 5 assignments used, quality = 0.00: H ALA 61 + HA LEU 96 far 0 98 0 - 6.0-8.0 H GLY 94 + HA LEU 96 far 0 100 0 - 7.1-7.7 H ALA 117 + HA LEU 96 far 0 83 0 - 8.7-10.8 H ARG 123 + HA LEU 96 far 0 73 0 - 9.8-10.8 H ALA 117 + HA LEU 396 far 0 83 0 - 9.8-11.3 Violated in 20 structures by 0.57 A. Peak 3369 from c13no.peaks (8.11, 4.07, 53.19 ppm; 5.50 A): 0 out of 3 assignments used, quality = 0.00: H LEU 62 + HA LEU 96 far 0 97 0 - 6.7-8.5 H ALA 102 + HA LEU 96 far 0 65 0 - 6.8-7.3 H LEU 93 + HA LEU 96 far 0 71 0 - 8.2-9.2 Violated in 20 structures by 0.81 A. Peak 3370 from c13no.peaks (4.77, 2.58, 31.19 ppm; 3.35 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 97 + HB2 PRO 97 OK 100 100 100 100 2.7-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 3371 from c13no.peaks (2.58, 2.03, 31.19 ppm; 2.94 A): 1 out of 1 assignment used, quality = 1.00: HB2 PRO 97 + HB3 PRO 97 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3373 from c13no.peaks (3.23, 2.03, 31.19 ppm; 4.06 A): 1 out of 3 assignments used, quality = 1.00: HD3 PRO 97 + HB3 PRO 97 OK 100 100 100 100 3.9-3.9 3.0=100 QD ARG 124 - HB3 PRO 397 far 0 97 0 - 5.1-14.8 QD ARG 124 - HB3 PRO 97 far 0 97 0 - 8.8-16.0 Violated in 0 structures by 0.00 A. Peak 3374 from c13no.peaks (0.90, 3.24, 50.60 ppm; 3.61 A): 2 out of 7 assignments used, quality = 0.97: HB3 LEU 96 + HD3 PRO 97 OK 89 90 100 99 1.8-3.3 3.1/3327=47, 4.8=43, 3.1/3325=36, ~3413=28...(16) QD1 ILE 100 + HD3 PRO 97 OK 73 73 100 100 1.7-2.1 2728=73, 2731/1.8=53, 3385/2.3=46, 3405/2.3=46...(22) QG2 ILE 100 - HD3 PRO 97 far 0 100 0 - 3.7-4.3 QD1 LEU 118 - HD3 PRO 97 far 0 63 0 - 7.9-9.5 QD1 ILE 100 - HD3 PRO 397 far 0 73 0 - 7.9-8.8 QD2 LEU 118 - HD3 PRO 97 far 0 97 0 - 9.2-10.9 QG2 ILE 100 - HD3 PRO 397 far 0 100 0 - 9.2-10.4 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 3 assignments used, quality = 1.00: HG12 ILE 100 + HD2 PRO 97 OK 100 100 100 100 3.5-4.4 2.1/2731=87, 3481=84, 3386/2.3=76, ~2728=65...(20) HB3 LEU 122 - HD2 PRO 97 far 0 98 0 - 9.4-11.8 QB ALA 63 - HD2 PRO 97 far 0 60 0 - 9.9-11.3 Violated in 2 structures by 0.00 A. Peak 3376 from c13no.peaks (0.54, 3.24, 50.60 ppm; 4.92 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 96 + HD3 PRO 97 OK 100 100 100 100 4.0-4.6 4.8=100 QD1 LEU 96 - HD3 PRO 397 far 0 100 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 3377 from c13no.peaks (1.57, 3.24, 50.60 ppm; 4.34 A): 2 out of 3 assignments used, quality = 1.00: HG12 ILE 100 + HD3 PRO 97 OK 99 99 100 100 1.7-2.6 2.1/2728=91, 3386/2.3=78, 3375/1.8=75, 1.8/3478=63...(21) HB2 LEU 96 + HD3 PRO 97 OK 65 65 100 100 3.3-4.3 4.8=75, 3.1/3327=67, 3.1/3325=53, 1.8/3374=51...(16) HB3 LEU 122 - HD3 PRO 97 far 0 100 0 - 7.7-10.1 Violated in 0 structures by 0.00 A. Peak 3378 from c13no.peaks (1.82, 3.24, 50.60 ppm; 4.75 A increased from 4.23 A): 1 out of 6 assignments used, quality = 1.00: HB ILE 100 + HD3 PRO 97 OK 100 100 100 100 3.9-4.6 3459=100, 3.2/2728=84, 2.1/1614=82, 2.9/3478=63...(21) HG2 ARG 123 - HD3 PRO 97 far 0 100 0 - 5.7-9.9 HB3 GLU 53 - HD3 PRO 97 far 0 68 0 - 6.5-9.3 HG2 ARG 103 - HD3 PRO 97 far 0 90 0 - 7.4-9.3 HG2 ARG 123 - HD3 PRO 397 far 0 100 0 - 8.2-10.9 HB3 ARG 124 - HD3 PRO 397 far 0 87 0 - 9.4-16.3 Violated in 0 structures by 0.00 A. Peak 3379 from c13no.peaks (2.08, 3.24, 50.60 ppm; 3.81 A): 2 out of 11 assignments used, quality = 0.96: HG3 PRO 97 + HD3 PRO 97 OK 92 92 100 100 2.3-2.7 2.3=100 HB2 GLN 101 + HD3 PRO 97 OK 50 63 95 85 3.3-3.8 3345/3.8=21, 4062/3325=20, 3532/240=19, 6.5/1614=19...(10) HB3 PRO 58 - HD3 PRO 97 far 0 97 0 - 4.1-8.4 QB GLN 59 - HD3 PRO 397 far 0 71 0 - 7.0-9.1 HB3 PRO 58 - HD3 PRO 397 far 0 97 0 - 7.0-8.0 HG3 PRO 98 - HD3 PRO 97 far 0 89 0 - 8.0-8.1 QB GLN 59 - HD3 PRO 97 far 0 71 0 - 8.3-10.9 QB GLN 105 - HD3 PRO 97 far 0 97 0 - 8.5-10.1 HB2 GLU 125 - HD3 PRO 97 far 0 68 0 - 8.8-16.4 HB2 GLU 125 - HD3 PRO 397 far 0 68 0 - 9.2-18.5 HG2 PRO 109 - HD3 PRO 97 far 0 81 0 - 9.7-11.9 Violated in 0 structures by 0.00 A. Peak 3380 from c13no.peaks (2.28, 3.24, 50.60 ppm; 3.96 A): 1 out of 8 assignments used, quality = 1.00: HG2 PRO 97 + HD3 PRO 97 OK 100 100 100 100 2.3-2.3 2.3=100 HB VAL 119 - HD3 PRO 97 lone 5 96 33 16 3.6-6.4 2726/2728=16 QG GLU 54 - HD3 PRO 97 far 0 87 0 - 4.7-7.7 HG2 PRO 58 - HD3 PRO 397 far 0 81 0 - 4.9-6.3 HG2 PRO 58 - HD3 PRO 97 far 0 81 0 - 7.1-8.3 HB VAL 119 - HD3 PRO 397 far 0 96 0 - 8.3-11.1 QG GLU 125 - HD3 PRO 397 far 0 78 0 - 8.7-17.6 QG GLU 125 - HD3 PRO 97 far 0 78 0 - 8.7-15.5 Violated in 0 structures by 0.00 A. Peak 3381 from c13no.peaks (2.59, 3.24, 50.60 ppm; 4.99 A): 1 out of 1 assignment used, quality = 0.99: HB2 PRO 97 + HD3 PRO 97 OK 99 99 100 100 4.0-4.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3382 from c13no.peaks (2.77, 3.24, 50.60 ppm; 5.00 A): 1 out of 2 assignments used, quality = 0.89: QB TYR 52 + HD3 PRO 97 OK 89 89 100 100 3.1-4.2 2.1/241=91, ~40=82, 3.9/228=61, ~3426=61...(11) QB TYR 52 - HD3 PRO 397 far 0 89 0 - 9.3-10.3 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 2.1-2.4 3.8=100 Violated in 0 structures by 0.00 A. Peak 3384 from c13no.peaks (4.77, 3.82, 50.60 ppm; 3.64 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 97 + HD2 PRO 97 OK 100 100 100 100 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 3385 from c13no.peaks (0.90, 2.28, 28.28 ppm; 3.55 A): 2 out of 6 assignments used, quality = 0.82: QD1 ILE 100 + HG2 PRO 97 OK 73 73 100 100 2.3-3.0 2.1/3386=56, 2726=52, 3405/1.8=51, 2728/2.3=50...(19) QG2 ILE 100 + HG2 PRO 97 OK 32 100 33 100 2.8-4.0 1614/2.3=46, 3.2/3386=45, 3.0/2726=40, ~3459=28...(22) HB3 LEU 96 - HG2 PRO 97 far 0 90 0 - 3.8-4.8 QD1 ILE 100 - HG2 PRO 397 far 0 73 0 - 8.2-9.7 QD1 LEU 118 - HG2 PRO 97 far 0 63 0 - 8.8-10.5 QG2 ILE 100 - HG2 PRO 397 far 0 100 0 - 8.9-11.0 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 = 0.94: HG12 ILE 100 + HG2 PRO 97 OK 94 99 95 100 2.1-3.5 3375/2.3=60, 2.1/2726=59, ~2728=48, ~2731=46...(21) HB2 LEU 96 - HG2 PRO 97 far 0 65 0 - 4.9-6.2 HB3 LEU 122 - HG2 PRO 97 far 0 100 0 - 7.3-9.9 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 8 assignments used, quality = 0.98: HG3 PRO 97 + HG2 PRO 97 OK 98 98 100 100 1.8-1.8 1.8=100 HB3 PRO 58 - HG2 PRO 97 far 0 90 0 - 6.0-10.5 HG3 PRO 98 - HG2 PRO 97 far 0 97 0 - 6.4-6.7 HB3 PRO 58 - HG2 PRO 397 far 0 90 0 - 8.4-9.9 QG PRO 126 - HG2 PRO 397 far 0 76 0 - 8.9-19.0 QB GLN 105 - HG2 PRO 97 far 0 100 0 - 9.1-10.7 QB GLN 59 - HG2 PRO 397 far 0 85 0 - 9.1-11.0 QG PRO 126 - HG2 PRO 97 far 0 76 0 - 9.8-17.7 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 4 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 124 - HG2 PRO 397 far 0 97 0 - 5.6-15.2 QD ARG 124 - HG2 PRO 97 far 0 97 0 - 7.4-13.7 QD ARG 103 - HG2 PRO 97 far 0 95 0 - 8.0-10.0 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 7 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 7 87 8 - 2.7-6.4 QG GLU 125 - HB2 PRO 97 far 0 78 0 - 6.7-16.7 QG GLU 125 - HB2 PRO 397 far 0 78 0 - 7.0-17.5 HB VAL 119 - HB2 PRO 97 far 0 96 0 - 7.3-10.0 HB2 PRO 126 - HB2 PRO 397 far 0 57 0 - 8.5-22.5 HG2 PRO 58 - HB2 PRO 397 far 0 81 0 - 8.7-10.3 Violated in 0 structures by 0.00 A. Peak 3391 from c13no.peaks (2.04, 2.58, 31.19 ppm; 2.72 A): 1 out of 7 assignments used, quality = 1.00: HB3 PRO 97 + HB2 PRO 97 OK 100 100 100 100 1.8-1.8 1.8=100 QB GLU 99 - HB2 PRO 97 far 0 98 0 - 2.9-3.9 QB GLU 54 - HB2 PRO 97 far 0 85 0 - 4.1-8.4 HB2 GLN 101 - HB2 PRO 97 far 0 83 0 - 4.8-5.4 HB2 GLU 125 - HB2 PRO 97 far 0 78 0 - 6.4-18.0 HG3 GLN 101 - HB2 PRO 97 far 0 90 0 - 7.6-8.0 HB2 GLU 125 - HB2 PRO 397 far 0 78 0 - 7.9-18.4 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 6 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 - 4.3-4.6 HB3 PRO 58 - HB2 PRO 97 far 0 90 0 - 7.4-11.9 QG PRO 126 - HB2 PRO 397 far 0 76 0 - 7.6-19.1 QB GLN 105 - HB2 PRO 97 far 0 100 0 - 9.4-11.1 QG PRO 126 - HB2 PRO 97 far 0 76 0 - 9.6-19.2 Violated in 0 structures by 0.00 A. Peak 3393 from c13no.peaks (1.80, 2.58, 31.19 ppm; 4.10 A): 0 out of 6 assignments used, quality = 0.00: HB3 GLU 53 + HB2 PRO 97 far 0 99 0 - 4.9-8.6 HB ILE 100 + HB2 PRO 97 far 0 87 0 - 6.6-7.0 HB3 ARG 124 + HB2 PRO 397 far 0 100 0 - 7.6-16.0 HG2 ARG 123 + HB2 PRO 97 far 0 71 0 - 7.9-12.0 HG2 ARG 123 + HB2 PRO 397 far 0 71 0 - 8.3-12.1 HB3 ARG 124 + HB2 PRO 97 far 0 100 0 - 9.7-15.9 Violated in 20 structures by 1.60 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 - 8.6-9.0 Violated in 20 structures by 4.38 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 3.8-4.2 2.1/3396=71, ~3386=63, 3478/3.0=62, 233/3416=56...(21) Violated in 0 structures by 0.00 A. Peak 3396 from c13no.peaks (0.88, 2.58, 31.19 ppm; 4.95 A increased from 4.17 A): 1 out of 6 assignments used, quality = 1.00: QD1 ILE 100 + HB2 PRO 97 OK 100 100 100 100 4.3-4.9 2727=92, 2728/3.0=91, 2731/3.0=88, 2.1/3395=80...(19) QG2 ILE 100 - HB2 PRO 97 far 16 89 18 - 4.6-5.8 QQG VAL 104 - HB2 PRO 97 far 0 97 0 - 6.6-7.9 QD1 LEU 122 - HB2 PRO 97 far 0 93 0 - 7.0-9.3 QD2 LEU 122 - HB2 PRO 97 far 0 92 0 - 7.0-11.0 QD1 ILE 100 - HB2 PRO 397 far 0 100 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 3397 from c13no.peaks (3.23, 2.58, 31.19 ppm; 4.56 A): 1 out of 4 assignments used, quality = 1.00: HD3 PRO 97 + HB2 PRO 97 OK 100 100 100 100 4.0-4.0 3.0=100 QD ARG 124 - HB2 PRO 397 far 0 97 0 - 5.2-15.1 QD ARG 124 - HB2 PRO 97 far 0 97 0 - 7.4-15.4 QD ARG 103 - HB2 PRO 97 far 0 95 0 - 9.0-11.2 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 8 assignments used, quality = 0.82: HD3 PRO 98 + HB2 PRO 97 OK 82 90 100 90 3.2-3.4 3.8=82, 3399/1.8=33, 465/6.5=13, 8.5/3416=7 HD2 PRO 97 - HB2 PRO 97 far 0 100 0 - 3.9-3.9 HA GLU 54 - HB2 PRO 97 far 0 96 0 - 4.8-8.8 QA GLY 128 - HB2 PRO 397 far 0 85 0 - 5.2-22.6 HD2 PRO 126 - HB2 PRO 397 far 0 100 0 - 8.1-19.7 QA GLY 128 - HB2 PRO 97 far 0 85 0 - 8.3-22.0 HD3 PRO 58 - HB2 PRO 97 far 0 100 0 - 9.7-11.2 HD2 PRO 126 - HB2 PRO 97 far 0 100 0 - 9.8-19.2 Violated in 0 structures by 0.00 A. Peak 3399 from c13no.peaks (3.82, 2.03, 31.19 ppm; 3.69 A): 2 out of 8 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 3.5-3.7 3.8=90, 3398/1.8=76, 465/6.5=14 HA GLU 54 - HB3 PRO 97 far 2 96 3 - 3.6-7.2 QA GLY 128 - HB3 PRO 397 far 0 85 0 - 5.5-21.5 HD2 PRO 126 - HB3 PRO 397 far 0 100 0 - 8.1-19.7 HD3 PRO 58 - HB3 PRO 97 far 0 100 0 - 8.2-9.8 QA GLY 128 - HB3 PRO 97 far 0 85 0 - 9.4-22.5 HD3 PRO 58 - HB3 PRO 397 far 0 100 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 3400 from c13no.peaks (4.77, 2.03, 31.19 ppm; 3.66 A): 1 out of 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 - 4.3-4.6 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 10 assignments used, quality = 1.00: HD3 PRO 97 + HG3 PRO 97 OK 100 100 100 100 2.3-2.7 2.3=100 QD ARG 124 - HG3 PRO 397 far 0 89 0 - 4.7-13.9 QD ARG 103 - HG2 PRO 109 far 0 98 0 - 5.7-11.1 QD ARG 124 - HG3 PRO 398 far 0 85 0 - 7.5-18.1 HD3 PRO 97 - HG3 PRO 98 far 0 98 0 - 8.0-8.1 QD ARG 124 - HG3 PRO 97 far 0 89 0 - 8.3-14.0 QD ARG 124 - HG3 PRO 98 far 0 85 0 - 8.3-18.8 QD ARG 103 - HG3 PRO 97 far 0 99 0 - 9.3-11.4 QD ARG 103 - HG3 PRO 98 far 0 97 0 - 9.7-12.5 HD3 PRO 97 - HG2 PRO 109 far 0 99 0 - 9.7-11.9 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 - 4.6-4.7 Violated in 0 structures by 0.00 A. Peak 3404 from c13no.peaks (3.82, 2.10, 28.28 ppm; 3.32 A): 2 out of 22 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 QA GLY 128 - HG3 PRO 398 far 2 81 3 - 3.3-25.4 HA GLU 54 - HG3 PRO 97 far 0 96 0 - 3.5-7.2 HA VAL 104 - HG2 PRO 109 far 0 76 0 - 3.5-6.2 HA2 GLY 110 - HG2 PRO 109 far 0 99 0 - 4.4-6.3 HD3 PRO 98 - HG3 PRO 97 far 0 90 0 - 5.3-5.7 HD3 PRO 112 - HG2 PRO 109 far 0 93 0 - 6.9-8.8 QA GLY 128 - HG3 PRO 397 far 0 85 0 - 7.1-21.8 HD3 PRO 58 - HG3 PRO 97 far 0 100 0 - 7.3-8.9 HA GLU 113 - HG2 PRO 109 far 0 79 0 - 7.8-9.6 HD2 PRO 97 - HG3 PRO 98 far 0 99 0 - 7.8-7.9 HA GLU 54 - HG3 PRO 98 far 0 93 0 - 8.0-11.6 QA GLY 128 - HG3 PRO 98 far 0 81 0 - 8.0-24.8 HD3 PRO 58 - HG3 PRO 397 far 0 100 0 - 8.1-9.3 HD2 PRO 126 - HG3 PRO 397 far 0 100 0 - 8.1-17.9 QA GLY 128 - HG3 PRO 97 far 0 85 0 - 8.9-20.6 HD2 PRO 126 - HG3 PRO 97 far 0 100 0 - 9.2-17.9 HD3 PRO 58 - HG2 PRO 409 far 0 99 0 - 9.2-10.8 HD2 PRO 126 - HG3 PRO 398 far 0 98 0 - 9.5-23.3 QA GLY 128 - HG2 PRO 109 far 0 83 0 - 9.6-22.7 HA VAL 104 - HG3 PRO 97 far 0 78 0 - 9.9-12.3 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 15 assignments used, quality = 0.85: QD1 ILE 100 + HG3 PRO 97 OK 73 73 100 99 2.5-3.3 2728/2.3=42, 3385/1.8=42, 2731/2.3=38, ~3386=30...(19) QD1 LEU 118 + HG2 PRO 109 OK 43 61 73 98 1.8-3.5 3689/2.3=68, 3675/2.3=49, 3685/2.3=47, 3681/1.8=28...(12) QG2 ILE 100 - HG3 PRO 97 far 0 100 0 - 3.5-4.9 HB3 LEU 96 - HG3 PRO 97 far 0 90 0 - 3.8-5.8 QD2 LEU 118 - HG2 PRO 109 far 0 95 0 - 4.0-5.7 HB3 LEU 96 - HG2 PRO 109 far 0 89 0 - 7.1-9.8 QD1 ILE 100 - HG3 PRO 397 far 0 73 0 - 7.6-8.8 QG1 VAL 88 - HG2 PRO 109 far 0 99 0 - 7.9-10.3 QG2 ILE 100 - HG3 PRO 98 far 0 98 0 - 8.0-8.9 QD1 ILE 100 - HG3 PRO 98 far 0 70 0 - 8.1-8.4 QG2 ILE 100 - HG3 PRO 397 far 0 100 0 - 8.3-9.9 QD1 ILE 100 - HG2 PRO 109 far 0 71 0 - 8.5-10.0 HB3 LEU 96 - HG3 PRO 98 far 0 87 0 - 8.5-9.0 QG2 ILE 100 - HG2 PRO 109 far 0 99 0 - 8.6-10.7 QD1 LEU 118 - HG3 PRO 97 far 0 63 0 - 9.6-11.6 Violated in 0 structures by 0.00 A. Peak 3407 from c13no.peaks (3.81, 2.28, 28.28 ppm; 3.20 A): 1 out of 11 assignments used, quality = 0.99: HD2 PRO 97 + HG2 PRO 97 OK 99 99 100 100 2.3-3.0 2.3=100 HA GLU 54 - HG2 PRO 97 far 0 85 0 - 3.3-9.0 HD3 PRO 98 - HG2 PRO 97 far 0 76 0 - 5.2-5.4 QA GLY 128 - HG2 PRO 397 far 0 68 0 - 7.2-22.6 HD3 PRO 58 - HG2 PRO 397 far 0 100 0 - 8.1-9.1 HD3 PRO 58 - HG2 PRO 97 far 0 100 0 - 8.5-10.1 HA3 GLY 94 - HG2 PRO 97 far 0 73 0 - 8.7-9.3 HD2 PRO 126 - HG2 PRO 397 far 0 97 0 - 9.0-19.2 QA GLY 128 - HG2 PRO 97 far 0 68 0 - 9.2-20.0 HD2 PRO 126 - HG2 PRO 97 far 0 97 0 - 9.3-17.6 HA VAL 104 - HG2 PRO 97 far 0 92 0 - 9.6-10.7 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 3 assignments used, quality = 0.98: HA LEU 96 + HG2 PRO 97 OK 98 100 100 98 4.3-4.5 3344=93, 931/3411=58, ~3374=27, ~3377=17 HD2 PRO 58 - HG2 PRO 97 far 0 68 0 - 6.8-8.6 HD2 PRO 58 - HG2 PRO 397 far 0 68 0 - 7.7-9.2 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 4 assignments used, quality = 0.97: QD2 LEU 96 + HG3 PRO 97 OK 97 99 98 100 4.0-4.9 3327/2.3=93, 3413/2.3=91, 1748/1.8=88, ~3325=57...(15) QD2 LEU 96 - HG2 PRO 109 far 0 98 0 - 6.7-8.3 QD2 LEU 96 - HG3 PRO 397 far 0 99 0 - 8.2-9.5 QD2 LEU 96 - HG3 PRO 98 far 0 97 0 - 8.8-9.6 Violated in 1 structures by 0.01 A. Peak 3411 from c13no.peaks (-0.08, 2.28, 28.28 ppm; 4.86 A): 1 out of 2 assignments used, quality = 0.94: QD2 LEU 96 + HG2 PRO 97 OK 94 99 95 100 4.0-5.0 3327/2.3=89, 3413/2.3=87, 1748=84, 3410/1.8=74...(16) QD2 LEU 96 - HG2 PRO 397 far 0 99 0 - 8.7-10.2 Violated in 1 structures by 0.01 A. Peak 3412 from c13no.peaks (0.89, 3.82, 50.60 ppm; 3.67 A): 2 out of 9 assignments used, quality = 0.94: QD1 ILE 100 + HD2 PRO 97 OK 90 90 100 100 2.6-3.0 2731=90, 2728/1.8=73, 2.1/3375=52, 2726/2.3=47...(19) HB3 LEU 96 + HD2 PRO 97 OK 36 73 50 99 3.3-4.5 3.1/3413=47, 4.8=46, 3374/1.8=40, ~3327=31...(15) QG2 ILE 100 - HD2 PRO 97 far 0 100 0 - 4.8-5.6 QQG VAL 104 - HD2 PRO 97 far 0 73 0 - 5.7-7.0 QD1 LEU 122 - HD2 PRO 97 far 0 65 0 - 7.1-9.3 QD2 LEU 122 - HD2 PRO 97 far 0 63 0 - 7.5-11.3 QD1 ILE 100 - HD2 PRO 397 far 0 90 0 - 7.6-8.4 QG2 ILE 100 - HD2 PRO 397 far 0 100 0 - 8.7-9.9 QQG VAL 104 - HD2 PRO 397 far 0 73 0 - 10.0-11.0 Violated in 0 structures by 0.00 A. Peak 3413 from c13no.peaks (-0.08, 3.82, 50.60 ppm; 4.15 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 96 + HD2 PRO 97 OK 99 99 100 100 2.6-3.7 3327/1.8=80, 252/40=69, 3472/2731=63, 4.8=63...(18) QD2 LEU 96 - HD2 PRO 397 far 0 99 0 - 7.5-8.5 Violated in 0 structures by 0.00 A. Peak 3414 from c13no.peaks (-0.07, 3.24, 50.60 ppm; 4.14 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 96 + HD3 PRO 97 OK 100 100 100 100 1.9-3.0 3327=100, 3413/1.8=71, 3472/2728=65, 931/3.8=62...(21) QD2 LEU 96 - HD3 PRO 397 far 0 100 0 - 7.9-8.9 Violated in 0 structures by 0.00 A. Peak 3415 from c13no.peaks (0.53, 3.82, 50.60 ppm; 5.50 A increased from 5.26 A): 1 out of 2 assignments used, quality = 0.93: QD1 LEU 96 + HD2 PRO 97 OK 93 96 98 100 5.1-5.6 4.8=100 QD1 LEU 96 - HD2 PRO 397 far 0 96 0 - 9.1-10.5 Violated in 1 structures by 0.01 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 3.5-3.8 3418/2.3=83, 246=75, 3419/2.3=69, 240/3.0=65...(13) H ARG 103 - HB2 PRO 97 far 0 93 0 - 7.6-8.5 Violated in 0 structures by 0.00 A. Peak 3417 from c13no.peaks (8.25, 2.58, 31.19 ppm; 5.12 A): 0 out of 2 assignments used, quality = 0.00: H GLU 125 + HB2 PRO 97 far 0 100 0 - 7.7-15.7 H GLU 125 + HB2 PRO 397 far 0 100 0 - 9.5-16.5 Violated in 20 structures by 6.40 A. Peak 3418 from c13no.peaks (7.36, 2.10, 28.28 ppm; 4.41 A): 1 out of 5 assignments used, quality = 0.99: H ILE 100 + HG3 PRO 97 OK 99 100 100 99 2.3-4.2 246/2.3=75, 240/2.3=67, 3419/1.8=58, 4.9/3405=32...(10) H ILE 100 - HG3 PRO 98 far 0 98 0 - 6.8-7.0 H ARG 103 - HG3 PRO 97 far 0 99 0 - 6.9-9.2 H ARG 103 - HG2 PRO 109 far 0 97 0 - 7.5-9.8 H ARG 103 - HG3 PRO 98 far 0 96 0 - 8.9-9.7 Violated in 0 structures by 0.00 A. Peak 3419 from c13no.peaks (7.37, 2.28, 28.28 ppm; 5.18 A): 1 out of 2 assignments used, quality = 0.98: H ILE 100 + HG2 PRO 97 OK 98 98 100 100 2.2-2.4 3418/1.8=93, 246/2.3=86, 237/3386=81, 240/2.3=73...(12) H ARG 103 - HG2 PRO 97 far 0 93 0 - 6.7-7.7 Violated in 0 structures by 0.00 A. Peak 3420 from c13no.peaks (6.55, 3.24, 50.60 ppm; 5.28 A): 1 out of 2 assignments used, quality = 0.96: QE TYR 52 + HD3 PRO 97 OK 96 96 100 100 3.5-4.6 2.2/241=94, 228=91, 3423/1.8=89, ~40=86...(11) QE TYR 52 - HD3 PRO 397 far 0 96 0 - 6.2-8.1 Violated in 0 structures by 0.00 A. Peak 3421 from c13no.peaks (6.83, 3.24, 50.60 ppm; 4.75 A): 1 out of 2 assignments used, quality = 0.92: QD TYR 52 + HD3 PRO 97 OK 92 92 100 100 3.0-4.1 40/1.8=92, 241=91, 2.2/228=76, 2.1/3382=70...(14) QD TYR 52 - HD3 PRO 397 far 0 92 0 - 7.9-9.2 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 6 assignments used, quality = 0.81: H LEU 96 + HD3 PRO 97 OK 81 81 100 100 4.7-4.8 4.8=100 HE22 GLN 59 - HD3 PRO 397 far 0 100 0 - 5.4-7.6 HZ PHE 92 - HD3 PRO 97 far 0 78 0 - 5.5-8.2 QD PHE 92 - HD3 PRO 97 far 0 100 0 - 7.4-8.5 HE22 GLN 59 - HD3 PRO 97 far 0 100 0 - 8.4-10.8 HZ PHE 92 - HD3 PRO 397 far 0 78 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 3423 from c13no.peaks (6.56, 3.82, 50.60 ppm; 4.78 A): 1 out of 2 assignments used, quality = 0.87: QE TYR 52 + HD2 PRO 97 OK 87 87 100 100 2.7-3.6 2.2/40=98, 228/1.8=74, ~241=63, 237/2731=61...(17) QE TYR 52 - HD2 PRO 397 far 0 87 0 - 6.1-8.5 Violated in 0 structures by 0.00 A. Peak 3426 from c13no.peaks (6.84, 3.82, 50.60 ppm; 4.77 A): 1 out of 2 assignments used, quality = 0.81: QD TYR 52 + HD2 PRO 97 OK 81 81 100 100 2.3-2.8 40=81, 3421/1.8=79, 2.2/3423=74, 3432/2.3=68...(18) QD TYR 52 - HD2 PRO 397 far 0 81 0 - 7.7-9.3 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 4 assignments used, quality = 0.99: H LEU 96 + HD2 PRO 97 OK 99 99 100 100 4.3-4.8 4.8=100 HE22 GLN 59 - HD2 PRO 397 far 0 95 0 - 5.9-8.5 HE22 GLN 59 - HD2 PRO 97 far 0 95 0 - 7.4-9.8 QD PHE 92 - HD2 PRO 97 far 0 98 0 - 7.7-8.9 Violated in 0 structures by 0.00 A. Peak 3428 from c13no.peaks (7.63, 3.82, 50.60 ppm; 5.50 A increased from 5.07 A): 1 out of 6 assignments used, quality = 0.21: HE21 GLN 59 + HD2 PRO 397 OK 21 97 23 95 4.5-7.7 849/4.5=58, 3350/4.7=43, 851/4.5=33, 847/2061=27...(8) H GLY 57 - HD2 PRO 97 poor 18 96 25 77 5.2-6.8 400/3423=55, 823/2085=31, 5.8/979=19, 7.1/2141=5 HE21 GLN 101 - HD2 PRO 97 far 0 99 0 - 5.8-8.4 H ALA 95 - HD2 PRO 97 far 0 93 0 - 7.2-7.8 HE21 GLN 59 - HD2 PRO 97 far 0 97 0 - 8.0-10.6 H LEU 122 - HD2 PRO 97 far 0 89 0 - 9.9-11.9 Violated in 15 structures by 1.13 A. Peak 3429 from c13no.peaks (6.54, 2.28, 28.28 ppm; 5.02 A): 1 out of 2 assignments used, quality = 0.97: QE TYR 52 + HG2 PRO 97 OK 97 99 98 100 3.6-5.1 228/2.3=84, ~40=74, ~241=62, 240/3411=58...(10) QE TYR 52 - HG2 PRO 397 far 0 99 0 - 7.5-9.4 Violated in 1 structures by 0.02 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 - 6.4-6.6 HE22 GLN 59 + HG2 PRO 397 far 0 99 0 - 7.5-9.8 HZ PHE 92 + HG2 PRO 97 far 0 63 0 - 7.8-10.4 QD PHE 92 + HG2 PRO 97 far 0 100 0 - 9.4-10.5 Violated in 20 structures by 1.34 A. Peak 3432 from c13no.peaks (6.83, 2.10, 28.28 ppm; 5.03 A): 1 out of 3 assignments used, quality = 0.79: QD TYR 52 + HG3 PRO 97 OK 79 85 93 100 3.3-4.3 40/2.3=84, 3421/2.3=80, ~228=58, ~3429=57...(14) QD TYR 52 - HG3 PRO 98 far 0 81 0 - 6.8-9.0 QD TYR 52 - HG3 PRO 397 far 0 85 0 - 8.7-10.2 Violated in 0 structures by 0.00 A. Peak 3433 from c13no.peaks (3.58, 4.16, 66.36 ppm; 4.56 A): 0 out of 1 assignment used, quality = 0.00: HA GLN 101 + HA PRO 98 far 0 89 0 - 5.6-5.8 Violated in 20 structures by 1.10 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; 5.11 A increased from 4.81 A): 1 out of 2 assignments used, quality = 0.99: H ILE 100 + HA PRO 98 OK 99 99 100 100 4.7-4.9 224/3.6=82, 454/469=79, 3453/5.4=54, 246/5.0=54...(16) H ARG 103 - HA PRO 98 far 2 95 3 - 5.1-6.0 Violated in 0 structures by 0.00 A. Peak 3436 from c13no.peaks (7.63, 4.16, 66.36 ppm; 5.50 A increased from 4.94 A): 0 out of 2 assignments used, quality = 0.00: HE21 GLN 101 + HA PRO 98 far 7 99 8 - 5.5-6.0 H ALA 95 + HA PRO 98 far 0 92 0 - 9.6-10.5 Violated in 19 structures by 0.30 A. Peak 3437 from c13no.peaks (8.10, 4.16, 66.36 ppm; 4.74 A): 1 out of 2 assignments used, quality = 0.93: H ALA 102 + HA PRO 98 OK 93 93 100 99 2.5-3.4 2.9/3448=65, 467/469=63, ~1796=47, ~1796=42...(10) H GLY 106 - HA PRO 98 far 0 60 0 - 8.7-9.7 Violated in 0 structures by 0.00 A. Peak 3438 from c13no.peaks (8.50, 4.16, 66.36 ppm; 4.54 A increased from 4.03 A): 1 out of 3 assignments used, quality = 1.00: H GLN 101 + HA PRO 98 OK 100 100 100 100 4.1-4.4 469=100, 454/3435=54, 467/3437=53, 453/3.6=53...(16) H GLY 127 - HA PRO 98 far 0 98 0 - 9.6-22.7 H GLY 127 - HA PRO 398 far 0 98 0 - 9.8-25.7 Violated in 0 structures by 0.00 A. Peak 3439 from c13no.peaks (9.57, 4.16, 66.36 ppm; 4.98 A): 1 out of 1 assignment used, quality = 0.78: H GLU 99 + HA PRO 98 OK 78 78 100 100 3.3-3.4 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 3.7-3.9 3.9=100 Violated in 0 structures by 0.00 A. Peak 3441 from c13no.peaks (9.56, 1.99, 32.61 ppm; 4.59 A): 1 out of 2 assignments used, quality = 0.95: H GLU 99 + HB3 PRO 98 OK 95 95 100 100 4.4-4.5 3.9=100 H GLU 99 - HB VAL 104 far 0 65 0 - 7.8-10.6 Violated in 0 structures by 0.00 A. Peak 3442 from c13no.peaks (7.37, 1.99, 32.61 ppm; 5.50 A increased from 4.88 A): 1 out of 4 assignments used, quality = 0.23: H ARG 103 + HB VAL 104 OK 23 65 35 100 4.3-6.0 3583/1.9=95, 486/4.0=91, 3572/3.0=75, 495/4.4=70...(15) H ILE 100 - HB VAL 104 far 0 71 0 - 6.0-9.0 H ILE 100 - HB3 PRO 98 far 0 99 0 - 6.4-6.6 H ARG 103 - HB3 PRO 98 far 0 95 0 - 7.3-8.1 Violated in 13 structures by 0.31 A. Peak 3443 from c13no.peaks (6.91, 2.40, 32.61 ppm; 4.96 A): 0 out of 1 assignment used, quality = 0.00: H LEU 96 + HB2 PRO 98 far 0 73 0 - 9.4-9.8 Violated in 20 structures by 4.67 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 2.8-2.9 1190/2.5=88, 5.6=88, 465/1.8=86, 1192/8.2=26 Violated in 0 structures by 0.00 A. Peak 3445 from c13no.peaks (9.56, 3.83, 50.93 ppm; 5.50 A): 1 out of 3 assignments used, quality = 0.95: H GLU 99 + HD3 PRO 98 OK 95 95 100 100 3.9-4.0 5.6=95, 1190/2.5=90, 3444/1.8=85, 6.5/3398=45...(7) H GLU 99 - HD2 PRO 426 far 0 86 0 - 9.1-20.6 H GLU 99 - HD2 PRO 126 far 0 86 0 - 9.7-18.5 Violated in 0 structures by 0.00 A. Peak 3446 from c13no.peaks (4.76, 3.90, 50.93 ppm; 3.32 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 97 + HD2 PRO 98 OK 100 100 100 100 2.6-2.7 2.5=100 Violated in 0 structures by 0.00 A. Peak 3447 from c13no.peaks (4.76, 3.83, 50.93 ppm; 3.28 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 97 + HD3 PRO 98 OK 100 100 100 100 2.4-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 3448 from c13no.peaks (1.44, 4.16, 66.36 ppm; 4.83 A): 1 out of 2 assignments used, quality = 0.99: QB ALA 102 + HA PRO 98 OK 99 100 100 99 2.3-3.3 1796/2.3=85, 2.9/3437=68, 1793/469=53, 7.4/3435=24...(7) QB ALA 55 - HA PRO 98 far 0 98 0 - 9.8-12.6 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 - 5.7-6.6 QG2 ILE 100 + HA PRO 98 far 0 76 0 - 6.6-7.2 QD1 LEU 93 + HA PRO 98 far 0 96 0 - 8.2-10.3 QD1 LEU 118 + HA PRO 98 far 0 98 0 - 9.2-10.6 Violated in 20 structures by 0.93 A. Peak 3450 from c13no.peaks (7.37, 2.34, 36.69 ppm; 4.20 A): 1 out of 3 assignments used, quality = 0.95: H ILE 100 + QG GLU 99 OK 95 95 100 100 1.8-1.9 243=88, 3453/2.1=76, 3.6/1411=67, 232/1613=55...(17) H ARG 103 - QG GLU 99 far 0 87 0 - 5.5-6.5 H GLU 67 - HG3 GLU 60 far 0 81 0 - 9.2-12.5 Violated in 0 structures by 0.00 A. Peak 3451 from c13no.peaks (9.55, 2.34, 36.69 ppm; 4.51 A): 1 out of 1 assignment used, quality = 0.99: H GLU 99 + QG GLU 99 OK 99 99 100 100 1.7-1.8 4.3=100 Violated in 0 structures by 0.00 A. Peak 3452 from c13no.peaks (9.54, 2.04, 28.97 ppm; 3.87 A): 1 out of 1 assignment used, quality = 1.00: H GLU 99 + QB GLU 99 OK 100 100 100 100 2.1-2.8 3.2=100 Violated in 0 structures by 0.00 A. Peak 3453 from c13no.peaks (7.36, 2.04, 28.97 ppm; 3.83 A): 1 out of 3 assignments used, quality = 1.00: H ILE 100 + QB GLU 99 OK 100 100 100 100 2.4-3.2 4.0=85, 243/2.1=76, 224/3.2=57, 232/1612=52...(16) H ARG 103 - QB GLU 99 far 0 99 0 - 5.9-6.5 H GLU 67 - HB2 GLU 413 far 0 38 0 - 7.1-10.1 Violated in 0 structures by 0.00 A. Peak 3454 from c13no.peaks (2.05, 2.34, 36.69 ppm; 2.42 A): 1 out of 14 assignments used, quality = 1.00: QB GLU 99 + QG GLU 99 OK 100 100 100 100 2.0-2.1 2.1=100 HB3 PRO 97 - QG GLU 99 far 0 95 0 - 3.3-3.4 HB2 GLU 125 - QG GLU 99 far 0 97 0 - 4.3-13.6 HB2 GLN 101 - QG GLU 99 far 0 98 0 - 4.9-5.2 QG PRO 126 - QG GLU 99 far 0 83 0 - 5.6-14.9 HB2 GLU 125 - QG GLU 399 far 0 97 0 - 5.8-15.7 HB3 PRO 58 - HG3 GLU 60 far 0 53 0 - 6.6-9.6 HB3 PRO 58 - QG GLU 99 far 0 65 0 - 6.7-11.0 HG3 GLN 101 - QG GLU 99 far 0 100 0 - 7.2-7.5 HB3 PRO 58 - HG3 GLU 360 far 0 53 0 - 7.2-12.5 QG PRO 126 - QG GLU 399 far 0 83 0 - 7.4-16.8 HB3 PRO 58 - QG GLU 399 far 0 65 0 - 8.7-10.4 HB3 PRO 97 - HG3 GLU 60 far 0 81 0 - 9.0-11.3 HG LEU 68 - HG3 GLU 60 far 0 87 0 - 9.1-12.9 Violated in 0 structures by 0.00 A. Peak 3455 from c13no.peaks (1.97, 4.01, 63.38 ppm; 3.98 A): 1 out of 7 assignments used, quality = 0.52: HB2 ARG 103 + HA ILE 100 OK 52 60 93 93 2.4-4.3 2.9/3548=52, 2.9/3549=47, 4.7/737=31, 3.3/3461=25...(8) QB ARG 123 - HA ILE 100 far 0 99 0 - 4.3-6.6 HB VAL 104 - HA ILE 100 far 0 100 0 - 4.8-7.7 HB3 PRO 126 - HA ILE 100 far 0 92 0 - 5.4-16.9 HB3 GLN 101 - HA ILE 100 far 0 90 0 - 5.7-6.1 HB3 PRO 98 - HA ILE 100 far 0 78 0 - 8.5-8.7 QB ARG 123 - HA ILE 400 far 0 99 0 - 9.2-12.6 Violated in 1 structures by 0.05 A. Peak 3456 from c13no.peaks (2.04, 1.81, 38.78 ppm; 3.89 A): 0 out of 9 assignments used, quality = 0.00: HB2 GLN 101 + HB ILE 100 far 0 90 0 - 4.6-5.5 QB GLU 99 + HB ILE 100 far 0 100 0 - 5.3-5.7 HG3 GLN 101 + HB ILE 100 far 0 96 0 - 5.8-7.1 QG PRO 126 + HB ILE 100 far 0 65 0 - 6.9-14.0 HB3 PRO 97 + HB ILE 100 far 0 99 0 - 7.3-7.8 HB2 GLU 125 + HB ILE 100 far 0 87 0 - 8.1-12.3 QB GLU 54 + HB ILE 100 far 0 76 0 - 9.2-12.8 HB2 GLU 125 + HB ILE 400 far 0 87 0 - 9.4-21.2 QB GLU 54 + HB ILE 400 far 0 76 0 - 10.0-11.4 Violated in 20 structures by 0.71 A. Peak 3457 from c13no.peaks (2.31, 1.81, 38.78 ppm; 4.66 A): 1 out of 5 assignments used, quality = 0.72: QG GLU 99 + HB ILE 100 OK 72 73 98 100 4.2-4.4 1613/2.1=79, 3475/2.9=67, 3477/2.9=65, ~1612=63...(12) QB GLN 107 - HB ILE 100 far 0 92 0 - 7.6-10.7 QG GLU 125 - HB ILE 100 far 0 97 0 - 7.9-12.3 HB2 PRO 126 - HB ILE 100 far 0 100 0 - 8.6-16.8 QG GLU 125 - HB ILE 400 far 0 97 0 - 9.8-19.2 Violated in 0 structures by 0.00 A. Peak 3458 from c13no.peaks (2.59, 1.81, 38.78 ppm; 5.37 A): 0 out of 1 assignment used, quality = 0.00: HB2 PRO 97 + HB ILE 100 far 0 99 0 - 6.6-7.0 Violated in 20 structures by 1.42 A. Peak 3459 from c13no.peaks (3.23, 1.81, 38.78 ppm; 4.61 A increased from 4.34 A): 1 out of 4 assignments used, quality = 1.00: HD3 PRO 97 + HB ILE 100 OK 100 100 100 100 3.9-4.6 3378=91, 2728/3.2=80, 1614/2.1=77, 3478/2.9=60...(21) QD ARG 103 - HB ILE 100 far 0 96 0 - 4.8-7.6 QD ARG 124 - HB ILE 100 far 0 97 0 - 8.2-11.9 QD ARG 124 - HB ILE 400 far 0 97 0 - 9.0-16.5 Violated in 1 structures by 0.00 A. Peak 3460 from c13no.peaks (3.56, 1.81, 38.78 ppm; 5.40 A): 1 out of 1 assignment used, quality = 1.00: HA GLN 101 + HB ILE 100 OK 100 100 100 100 3.9-4.5 2.9/3494=93, 3331/3463=76, 6.1=71, ~1677=62...(18) Violated in 0 structures by 0.00 A. Peak 3461 from c13no.peaks (3.25, 4.01, 63.38 ppm; 5.50 A increased from 4.58 A): 2 out of 2 assignments used, quality = 0.84: QD ARG 103 + HA ILE 100 OK 78 97 80 100 3.7-5.8 2.5/3548=90, 3.3/3455=88, 2.5/3549=87, 4007/4005=66...(9) HD3 PRO 97 + HA ILE 100 OK 26 87 30 100 5.4-5.8 1614/422=71, 3378/3.0=71, 240/3.0=69, 2728/4.2=68...(12) Violated in 0 structures by 0.00 A. Peak 3462 from c13no.peaks (0.51, 4.01, 63.38 ppm; 5.37 A): 0 out of 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 = 0.92: QD1 LEU 96 + HB ILE 100 OK 92 100 93 100 2.8-4.4 2.1/3464=71, 3468/2.9=61, 1140/3494=50, 3470/2.9=46...(19) Violated in 0 structures by 0.00 A. Peak 3464 from c13no.peaks (-0.08, 1.81, 38.78 ppm; 4.57 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 96 + HB ILE 100 OK 100 100 100 100 2.6-4.3 3472/3.2=80, 2.1/3463=77, 3469/2.9=58, 3327/3459=52...(18) QD2 LEU 96 - HB ILE 400 far 0 100 0 - 9.4-10.4 Violated in 0 structures by 0.00 A. Peak 3465 from c13no.peaks (-0.08, 0.90, 19.22 ppm; 3.23 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 96 + QG2 ILE 100 far 2 100 3 - 3.2-4.6 QD2 LEU 96 + QG2 ILE 400 far 0 100 0 - 7.6-8.7 Violated in 20 structures by 0.85 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 6 assignments used, quality = 0.92: QD1 ILE 100 + HG12 ILE 100 OK 78 78 100 100 2.1-2.1 2.1=100 HB3 LEU 96 + HG12 ILE 100 OK 65 87 90 83 1.7-3.0 3.1/3468=21, 3.1/3469=18, 4.8/3375=16, 3517/3476=16...(14) QG2 ILE 100 - HG12 ILE 100 far 0 100 0 - 3.2-3.2 QD2 LEU 118 - HG12 ILE 100 far 0 95 0 - 8.1-9.2 QD1 ILE 100 - HG12 ILE 400 far 0 78 0 - 8.7-9.8 QG2 ILE 100 - HG12 ILE 400 far 0 100 0 - 10.0-11.3 Violated in 0 structures by 0.00 A. Peak 3468 from c13no.peaks (0.54, 1.58, 28.28 ppm; 4.62 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + HG12 ILE 100 OK 100 100 100 100 2.5-4.3 3951/3953=69, 3463/2.9=69, 2.1/3469=67, ~3472=66...(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 2 assignments used, quality = 1.00: QD2 LEU 96 + HG12 ILE 100 OK 100 100 100 100 2.1-3.4 3472/2.1=99, 2.1/3468=84, 3949/3953=76, 3464/2.9=75...(20) QD2 LEU 96 - HG12 ILE 400 far 0 100 0 - 9.0-9.8 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 = 0.87: QD1 LEU 96 + HG13 ILE 100 OK 87 100 88 100 4.1-5.7 3468/1.8=96, 3463/2.9=87, ~3472=85, 2.1/3471=82...(19) Violated in 1 structures by 0.01 A. Peak 3471 from c13no.peaks (-0.08, 1.17, 28.28 ppm; 5.34 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 96 + HG13 ILE 100 OK 100 100 100 100 3.4-4.3 3472/2.1=100, 3469/1.8=89, 3464/2.9=82, 2.1/3470=75...(18) QD2 LEU 96 - HG13 ILE 400 far 0 100 0 - 8.9-10.0 Violated in 0 structures by 0.00 A. Peak 3472 from c13no.peaks (-0.08, 0.88, 12.75 ppm; 3.41 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 96 + QD1 ILE 100 OK 100 100 100 100 1.6-2.2 3327/2728=39, 8182/8114=35, 3413/2731=35, 252/3486=35...(27) QD2 LEU 96 - QD1 ILE 400 far 0 100 0 - 6.0-6.9 Violated in 0 structures by 0.00 A. Peak 3473 from c13no.peaks (1.58, 1.17, 28.28 ppm; 2.71 A): 1 out of 2 assignments used, quality = 1.00: HG12 ILE 100 + HG13 ILE 100 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 122 - HG13 ILE 100 far 0 96 0 - 5.7-8.3 Violated in 0 structures by 0.00 A. Peak 3474 from c13no.peaks (2.06, 1.17, 28.28 ppm; 4.37 A increased from 3.89 A): 2 out of 9 assignments used, quality = 0.94: QB GLU 99 + HG13 ILE 100 OK 90 97 93 100 3.0-4.6 2.1/3475=71, 3453/233=63, ~2230=53, ~3477=50...(14) HB2 GLN 101 + HG13 ILE 100 OK 40 100 40 100 3.6-5.1 3476/1.8=91, 1134/3491=54, 3532/233=54, 3506/3470=34...(13) HB3 PRO 97 - HG13 ILE 100 far 0 81 0 - 4.5-4.9 HB3 PRO 58 - HG13 ILE 100 far 0 85 0 - 5.7-10.1 HG3 GLN 101 - HG13 ILE 100 far 0 100 0 - 6.2-7.7 HB2 GLU 125 - HG13 ILE 100 far 0 100 0 - 6.5-14.9 HB3 PRO 58 - HG13 ILE 400 far 0 85 0 - 8.2-9.4 HB2 GLU 125 - HG13 ILE 400 far 0 100 0 - 8.5-18.9 QG PRO 126 - HG13 ILE 100 far 0 96 0 - 8.8-16.3 Violated in 0 structures by 0.00 A. Peak 3475 from c13no.peaks (2.32, 1.17, 28.28 ppm; 4.50 A): 1 out of 4 assignments used, quality = 0.89: QG GLU 99 + HG13 ILE 100 OK 89 89 100 100 1.7-2.8 3477/1.8=76, 1613/3.2=68, 3457/2.9=60, 4.7/233=54...(13) QG GLU 125 - HG13 ILE 100 far 0 89 0 - 6.6-13.8 QG GLU 125 - HG13 ILE 400 far 0 89 0 - 7.6-17.2 QB GLN 107 - HG13 ILE 100 far 0 78 0 - 10.0-13.0 Violated in 0 structures by 0.00 A. Peak 3476 from c13no.peaks (2.06, 1.58, 28.28 ppm; 3.63 A): 1 out of 9 assignments used, quality = 0.90: HB2 GLN 101 + HG12 ILE 100 OK 90 99 98 93 3.2-3.6 1134/3493=40, 3532/237=39, 3506/3468=28, 6.1/3482=20...(13) QB GLU 99 - HG12 ILE 100 far 0 89 0 - 4.1-5.9 HB3 PRO 97 - HG12 ILE 100 far 0 63 0 - 4.8-6.0 HG3 GLN 101 - HG12 ILE 100 far 0 97 0 - 4.8-6.1 HB3 PRO 58 - HG12 ILE 100 far 0 96 0 - 5.4-9.4 HB3 PRO 58 - HG12 ILE 400 far 0 96 0 - 7.8-8.9 HB2 GLU 125 - HG12 ILE 100 far 0 100 0 - 8.1-14.6 QG PRO 126 - HG12 ILE 100 far 0 100 0 - 8.7-15.9 HB2 GLU 125 - HG12 ILE 400 far 0 100 0 - 10.0-20.2 Violated in 0 structures by 0.00 A. Peak 3477 from c13no.peaks (2.32, 1.58, 28.28 ppm; 4.60 A increased from 4.09 A): 1 out of 4 assignments used, quality = 0.86: QG GLU 99 + HG12 ILE 100 OK 86 89 98 100 3.0-4.3 3475/1.8=81, 1613/3.2=71, 3457/2.9=63, 4.7/237=60...(13) QG GLU 125 - HG12 ILE 100 far 0 89 0 - 7.9-14.3 QB GLN 107 - HG12 ILE 100 far 0 78 0 - 8.7-12.0 QG GLU 125 - HG12 ILE 400 far 0 89 0 - 9.1-18.4 Violated in 0 structures by 0.00 A. Peak 3478 from c13no.peaks (3.23, 1.17, 28.28 ppm; 4.91 A): 1 out of 4 assignments used, quality = 1.00: HD3 PRO 97 + HG13 ILE 100 OK 100 100 100 100 2.1-2.9 2728/2.1=97, ~2731=74, 3459/2.9=73, 1614/3.2=71...(21) QD ARG 103 - HG13 ILE 100 far 0 96 0 - 6.8-8.8 QD ARG 124 - HG13 ILE 400 far 0 97 0 - 6.9-15.5 QD ARG 124 - HG13 ILE 100 far 0 97 0 - 7.1-12.4 Violated in 0 structures by 0.00 A. Peak 3480 from c13no.peaks (3.79, 1.17, 28.28 ppm; 4.46 A): 0 out of 5 assignments used, quality = 0.00: HD3 PRO 58 + HG13 ILE 400 far 0 63 0 - 7.2-7.9 HA VAL 104 + HG13 ILE 100 far 0 97 0 - 8.0-9.8 HA3 GLY 94 + HG13 ILE 100 far 0 100 0 - 8.3-9.9 HD3 PRO 58 + HG13 ILE 100 far 0 63 0 - 8.8-10.4 HA2 GLY 94 + HG13 ILE 100 far 0 57 0 - 9.8-11.2 Violated in 20 structures by 2.24 A. Peak 3481 from c13no.peaks (3.81, 1.58, 28.28 ppm; 4.57 A): 1 out of 7 assignments used, quality = 0.98: HD2 PRO 97 + HG12 ILE 100 OK 98 98 100 100 3.5-4.4 3375=98, 2731/2.1=90, 2.3/3386=83, ~2728=70...(20) HD3 PRO 58 - HG12 ILE 400 far 0 99 0 - 6.0-7.2 HA VAL 104 - HG12 ILE 100 far 0 96 0 - 6.6-8.6 HD3 PRO 98 - HG12 ILE 100 far 0 68 0 - 6.6-7.5 HA GLU 54 - HG12 ILE 100 far 0 78 0 - 7.2-11.1 HA3 GLY 94 - HG12 ILE 100 far 0 81 0 - 7.4-8.3 HD3 PRO 58 - HG12 ILE 100 far 0 99 0 - 8.5-10.3 Violated in 0 structures by 0.00 A. Peak 3482 from c13no.peaks (4.02, 1.58, 28.28 ppm; 3.91 A): 1 out of 1 assignment used, quality = 0.93: HA ILE 100 + HG12 ILE 100 OK 93 93 100 100 3.7-3.8 3.9=100 Violated in 0 structures by 0.00 A. Peak 3483 from c13no.peaks (3.81, 1.81, 38.78 ppm; 4.62 A): 0 out of 10 assignments used, quality = 0.00: HA VAL 104 + HB ILE 100 far 0 96 0 - 5.6-7.2 HD2 PRO 97 + HB ILE 100 far 0 98 0 - 5.6-6.3 HD3 PRO 58 + HB ILE 400 far 0 99 0 - 5.9-6.8 HD2 PRO 126 + HB ILE 100 far 0 95 0 - 8.0-14.4 HD3 PRO 98 + HB ILE 100 far 0 68 0 - 8.7-9.3 HA3 GLY 94 + HB ILE 100 far 0 81 0 - 8.7-10.1 HA GLU 54 + HB ILE 100 far 0 78 0 - 8.8-12.6 HA GLU 54 + HB ILE 400 far 0 78 0 - 9.2-10.7 HD3 PRO 58 + HB ILE 100 far 0 99 0 - 9.6-11.5 QA GLY 128 + HB ILE 100 far 0 60 0 - 9.7-16.3 Violated in 20 structures by 0.49 A. Peak 3484 from c13no.peaks (4.31, 0.88, 12.75 ppm; 5.50 A increased from 4.58 A): 1 out of 7 assignments used, quality = 0.67: HA ARG 123 + QD1 ILE 100 OK 67 89 78 97 3.8-5.8 4.4/2729=74, ~4039=39, 4021/3.0=38, ~1302=32...(9) HA LEU 122 - QD1 ILE 100 far 0 100 0 - 6.5-8.0 HA ARG 123 - QD1 ILE 400 far 0 89 0 - 7.4-10.4 HB THR 56 - QD1 ILE 100 far 0 85 0 - 7.8-10.8 HA ALA 61 - QD1 ILE 100 far 0 99 0 - 8.3-10.0 HB THR 56 - QD1 ILE 400 far 0 85 0 - 9.4-11.1 HA3 GLY 110 - QD1 ILE 100 far 0 60 0 - 9.8-14.1 Violated in 10 structures by 0.07 A. Peak 3485 from c13no.peaks (6.54, 0.88, 12.75 ppm; 3.98 A): 1 out of 2 assignments used, quality = 1.00: QE TYR 52 + QD1 ILE 100 OK 100 100 100 100 2.3-3.8 237=97, 2.2/3486=63, 240/3472=55, 228/2728=45...(8) QE TYR 52 - QD1 ILE 400 far 0 100 0 - 4.2-5.4 Violated in 0 structures by 0.00 A. Peak 3486 from c13no.peaks (6.83, 0.88, 12.75 ppm; 4.27 A): 1 out of 2 assignments used, quality = 0.98: QD TYR 52 + QD1 ILE 100 OK 98 98 100 100 2.8-4.1 249=85, 2.2/237=78, 252/3472=68, 40/2731=68...(7) QD TYR 52 - QD1 ILE 400 far 0 98 0 - 5.8-6.6 Violated in 0 structures by 0.00 A. Peak 3487 from c13no.peaks (6.92, 0.88, 12.75 ppm; 5.50 A increased from 4.92 A): 2 out of 7 assignments used, quality = 0.87: H LEU 96 + QD1 ILE 100 OK 80 95 85 100 5.3-5.7 1189/3472=79, 4.8/2728=77, 4.8/2731=74, 7.1/3396=37...(10) HE22 GLN 59 + QD1 ILE 400 OK 33 99 98 34 3.7-5.6 1.7/851=33 QD PHE 92 - QD1 ILE 100 far 0 100 0 - 6.5-7.5 HE22 GLN 59 - QD1 ILE 100 far 0 99 0 - 6.6-9.1 HE22 GLN 107 - QD1 ILE 100 far 0 78 0 - 8.0-9.8 QD PHE 92 - QD1 ILE 400 far 0 100 0 - 9.4-10.1 H LEU 96 - QD1 ILE 400 far 0 95 0 - 10.0-10.9 Violated in 0 structures by 0.00 A. Peak 3488 from c13no.peaks (7.37, 0.88, 12.75 ppm; 3.93 A): 1 out of 3 assignments used, quality = 1.00: H ILE 100 + QD1 ILE 100 OK 100 100 100 100 3.4-3.6 237/2.1=87, 233/2.1=80, 232/3.0=73, 3495/3.2=56...(23) H ARG 103 - QD1 ILE 100 far 0 98 0 - 6.2-6.7 H ILE 100 - QD1 ILE 400 far 0 100 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 3489 from c13no.peaks (8.49, 0.88, 12.75 ppm; 4.47 A): 1 out of 7 assignments used, quality = 0.99: H GLN 101 + QD1 ILE 100 OK 99 99 100 100 3.6-3.9 454/3488=72, 3491/2.1=64, 474/4.2=61, 3494/3.2=59...(18) H GLN 59 - QD1 ILE 400 far 0 100 0 - 5.4-6.1 H GLN 59 - QD1 ILE 100 far 0 100 0 - 5.8-8.3 H ALA 116 - QD1 ILE 100 far 0 89 0 - 6.4-7.2 H GLY 127 - QD1 ILE 100 far 0 100 0 - 7.6-14.7 H GLY 127 - QD1 ILE 400 far 0 100 0 - 8.9-17.4 H ALA 116 - QD1 ILE 400 far 0 89 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 3490 from c13no.peaks (7.37, 1.17, 28.28 ppm; 3.87 A): 1 out of 2 assignments used, quality = 0.96: H ILE 100 + HG13 ILE 100 OK 96 96 100 100 1.7-1.9 233=96, 237/1.8=87, 3488/2.1=66, 232/3.2=65...(19) H ARG 103 - HG13 ILE 100 far 0 89 0 - 5.6-6.5 Violated in 0 structures by 0.00 A. Peak 3491 from c13no.peaks (8.50, 1.17, 28.28 ppm; 4.82 A): 1 out of 6 assignments used, quality = 1.00: H GLN 101 + HG13 ILE 100 OK 100 100 100 100 2.0-3.4 454/233=87, 5.2=82, 3489/2.1=81, 3494/2.9=81...(20) H GLY 127 - HG13 ILE 100 far 0 99 0 - 7.7-18.7 H GLN 59 - HG13 ILE 400 far 0 99 0 - 8.7-9.5 H GLN 59 - HG13 ILE 100 far 0 99 0 - 8.8-11.6 H ALA 116 - HG13 ILE 100 far 0 97 0 - 9.4-10.3 H GLY 127 - HG13 ILE 400 far 0 99 0 - 9.5-22.0 Violated in 0 structures by 0.00 A. Peak 3492 from c13no.peaks (7.37, 1.58, 28.28 ppm; 3.75 A): 1 out of 2 assignments used, quality = 0.96: H ILE 100 + HG12 ILE 100 OK 96 96 100 100 2.1-3.2 237=95, 233/1.8=77, 3488/2.1=62, 232/3.2=61...(20) H ARG 103 - HG12 ILE 100 far 0 89 0 - 5.3-6.0 Violated in 0 structures by 0.00 A. Peak 3493 from c13no.peaks (8.51, 1.58, 28.28 ppm; 4.42 A): 1 out of 5 assignments used, quality = 0.93: H GLN 101 + HG12 ILE 100 OK 93 93 100 100 1.9-2.3 231/237=86, 3494/2.9=73, 1134/3476=72, 1677/3.2=65...(20) H GLN 59 - HG12 ILE 400 far 0 81 0 - 7.6-8.5 H ALA 116 - HG12 ILE 100 far 0 100 0 - 7.8-8.9 H GLN 59 - HG12 ILE 100 far 0 81 0 - 8.1-11.2 H GLY 127 - HG12 ILE 100 far 0 81 0 - 9.2-18.1 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 5 assignments used, quality = 0.99: H GLN 101 + HB ILE 100 OK 99 99 100 100 3.0-3.7 4.5=63, 474/3.0=62, 1677/2.1=61, 231/3495=58...(20) H ALA 116 - HB ILE 100 far 0 100 0 - 7.5-8.7 H GLN 59 - HB ILE 400 far 0 93 0 - 7.8-9.2 H GLN 59 - HB ILE 100 far 0 93 0 - 9.0-12.6 H GLY 127 - HB ILE 100 far 0 93 0 - 9.0-15.8 Violated in 1 structures by 0.00 A. Peak 3495 from c13no.peaks (7.37, 1.81, 38.78 ppm; 3.88 A increased from 3.65 A): 1 out of 2 assignments used, quality = 1.00: H ILE 100 + HB ILE 100 OK 100 100 100 100 3.4-3.7 4.0=94, 232/2.1=86, 237/2.9=73, 233/2.9=66...(22) H ARG 103 - HB ILE 100 far 0 98 0 - 4.7-5.4 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 3.1-3.8 4.0/3455=41, 235/3548=39, 3562/3549=33, 230/3497=32...(12) 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 = 0.80: H ALA 102 + HA ILE 100 OK 80 81 100 100 3.8-4.7 4.5/474=69, 6.9=41, 230/3496=40, 1214/6.1=39...(18) H GLY 106 - HA ILE 100 far 0 99 0 - 7.4-8.6 Violated in 0 structures by 0.00 A. Peak 3498 from c13no.peaks (8.51, 4.01, 63.38 ppm; 4.46 A): 1 out of 3 assignments used, quality = 0.99: H GLN 101 + HA ILE 100 OK 99 99 100 100 3.5-3.6 3.6=100 H GLY 127 - HA ILE 100 far 0 93 0 - 7.2-16.9 H ALA 116 - HA ILE 100 far 0 100 0 - 9.9-10.9 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 2.2-3.4 3331=100, 3591/3501=60, 3.1/3509=53, 3324/434=44...(32) Violated in 0 structures by 0.00 A. Peak 3501 from c13no.peaks (0.88, 3.56, 60.67 ppm; 3.35 A): 1 out of 6 assignments used, quality = 0.93: QQG VAL 104 + HA GLN 101 OK 93 95 100 99 1.7-2.7 3597=52, 3591/3331=44, 3.2/3526=37, 3596/656=34...(15) QD1 LEU 122 - HA GLN 101 far 0 90 0 - 4.0-5.3 QD1 ILE 100 - HA GLN 101 far 0 100 0 - 4.5-5.0 QG2 ILE 100 - HA GLN 101 far 0 92 0 - 5.1-5.4 QD2 LEU 122 - HA GLN 101 far 0 89 0 - 5.6-7.4 QG1 VAL 88 - HA GLN 101 far 0 78 0 - 9.9-11.9 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 3.7-4.8 2.1/3331=99, 1752=96, 3.1/3509=87, 1141/2.9=71...(29) Violated in 0 structures by 0.00 A. Peak 3503 from c13no.peaks (0.55, 2.38, 34.43 ppm; 4.00 A): 1 out of 2 assignments used, quality = 0.93: QD1 LEU 96 + HG2 GLN 101 OK 93 93 100 100 2.6-3.5 3324=81, 4092/1.8=64, 3.1/4096=61, 3331/656=53...(27) QD1 LEU 96 - QG GLN 105 far 0 61 0 - 5.7-7.3 Violated in 0 structures by 0.00 A. Peak 3504 from c13no.peaks (0.88, 2.38, 34.43 ppm; 3.71 A increased from 3.30 A): 1 out of 12 assignments used, quality = 0.82: QQG VAL 104 + HG2 GLN 101 OK 82 94 88 99 2.6-4.0 3596=74, 3501/656=53, 4093/1.8=47, 3591/3324=45...(12) QQG VAL 104 - QG GLN 105 poor 20 62 33 98 2.8-4.3 3600/2.1=60, 3601/3.3=46, 1219/1215=43, 5.3=35...(10) QD1 ILE 100 - HG2 GLN 101 far 0 100 0 - 5.3-6.0 QD1 LEU 122 - HG2 GLN 101 far 0 90 0 - 6.2-7.5 QD1 LEU 122 - QG GLN 105 far 0 58 0 - 6.6-8.3 QG2 ILE 100 - HG2 GLN 101 far 0 92 0 - 6.9-7.2 QD2 LEU 122 - HG2 GLN 101 far 0 89 0 - 7.8-9.8 QD2 LEU 122 - QG GLN 105 far 0 57 0 - 7.9-10.3 QG1 VAL 88 - HG2 GLN 101 far 0 78 0 - 8.4-10.6 QD1 ILE 100 - QG GLN 105 far 0 70 0 - 8.9-10.1 QG2 ILE 100 - QG GLN 105 far 0 60 0 - 9.0-10.1 QG1 VAL 88 - QG GLN 105 far 0 48 0 - 9.6-12.6 Violated in 3 structures by 0.03 A. Peak 3505 from c13no.peaks (-0.08, 2.38, 34.43 ppm; 5.36 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 96 + HG2 GLN 101 OK 100 100 100 100 4.1-4.8 2.1/3503=98, 3.1/4096=91, ~4092=73, 3592/3596=73...(26) QD2 LEU 96 - QG GLN 105 far 0 70 0 - 8.0-9.4 Violated in 0 structures by 0.00 A. Peak 3506 from c13no.peaks (0.54, 2.06, 29.70 ppm; 4.61 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + HB2 GLN 101 OK 100 100 100 100 3.2-4.1 3331/3.0=80, 3324/437=73, 1140/1134=62, 3513/1.8=62...(34) Violated in 0 structures by 0.00 A. Peak 3507 from c13no.peaks (-0.06, 2.06, 29.70 ppm; 5.50 A): 1 out of 3 assignments used, quality = 0.90: QD2 LEU 96 + HB2 GLN 101 OK 90 90 100 100 3.8-4.4 2.1/3506=94, 4064/1.8=82, 1752/3.0=71, 3.7/3345=70...(37) QD2 LEU 96 - HB2 GLU 125 far 0 71 0 - 9.7-13.4 QD2 LEU 96 - HB2 GLU 425 far 0 71 0 - 9.8-16.8 Violated in 0 structures by 0.00 A. Peak 3508 from c13no.peaks (1.95, 3.56, 60.67 ppm; 3.23 A): 2 out of 8 assignments used, quality = 1.00: * HB3 GLN 101 + HA GLN 101 OK 100 100 100 100 3.0-3.0 3.0=100 HB VAL 104 + HA GLN 101 OK 27 92 33 92 2.0-4.6 1.9/3501=64, 3589/3331=30, 4.0/3526=28, 3598=24...(8) HG LEU 118 - HA GLN 101 far 0 90 0 - 6.4-7.9 HG LEU 122 - HA GLN 101 far 0 90 0 - 6.7-8.2 QB ARG 123 - HA GLN 101 far 0 76 0 - 7.4-9.7 HB2 LEU 93 - HA GLN 101 far 0 83 0 - 7.7-9.1 HB2 GLU 53 - HA GLN 101 far 0 76 0 - 9.8-13.1 HB3 GLU 125 - HA GLN 101 far 0 92 0 - 9.9-15.1 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 4 assignments used, quality = 0.99: HB2 LEU 96 + HA GLN 101 OK 99 99 100 100 2.4-3.6 3.1/3331=62, 3339=54, 1.8/3335=43, 3337/434=42...(30) QB ALA 117 - HA GLN 101 far 0 90 0 - 8.2-9.6 QG ARG 108 - HA GLN 101 far 0 97 0 - 9.2-11.5 QB ALA 63 - HA GLN 401 far 0 97 0 - 10.0-11.4 Violated in 0 structures by 0.00 A. Peak 3510 from c13no.peaks (1.95, 1.95, 29.70 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLN 101 + HB3 GLN 101 OK 100 100 - 100 HB3 GLU 125 + HB3 GLU 125 OK 61 61 - 100 Peak 3511 from c13no.peaks (2.37, 1.95, 29.70 ppm; 3.14 A increased from 2.96 A): 1 out of 6 assignments used, quality = 1.00: * HG2 GLN 101 + HB3 GLN 101 OK 100 100 100 100 2.7-3.0 3.0=100 HB2 PRO 98 - HB3 GLN 101 far 0 63 0 - 5.5-6.0 QG GLN 105 - HB3 GLN 101 far 0 60 0 - 5.7-6.9 HB2 PRO 98 - HB3 GLU 125 far 0 38 0 - 7.8-18.6 HB2 PRO 58 - HB3 GLN 101 far 0 78 0 - 8.5-10.6 HB2 PRO 58 - HB3 GLU 425 far 0 50 0 - 9.9-18.0 Violated in 0 structures by 0.00 A. Peak 3512 from c13no.peaks (0.90, 1.95, 29.70 ppm; 4.25 A increased from 3.58 A): 2 out of 17 assignments used, quality = 0.86: HB3 LEU 96 + HB3 GLN 101 OK 68 76 90 100 3.2-4.5 3517/1.8=53, ~4096=45, ~3509=44, 3.1/3513=44...(29) QQG VAL 104 + HB3 GLN 101 OK 55 71 78 100 3.7-4.7 3501/3.0=70, 3504/3.0=52, 4093/3.0=48, 1211/1214=36...(15) QD2 LEU 122 - HB3 GLU 125 far 2 36 5 - 4.0-9.5 QG2 ILE 100 - HB3 GLU 125 far 2 72 3 - 4.3-8.7 QD1 ILE 100 - HB3 GLN 101 far 0 89 0 - 5.5-5.9 QD1 LEU 122 - HB3 GLN 101 far 0 63 0 - 5.8-7.0 QG2 ILE 100 - HB3 GLN 101 far 0 100 0 - 6.0-6.6 QD1 LEU 122 - HB3 GLU 125 far 0 38 0 - 6.1-9.8 QD1 ILE 100 - HB3 GLU 125 far 0 58 0 - 6.2-10.6 QG2 ILE 100 - HB3 GLU 425 far 0 72 0 - 6.6-15.6 QD2 LEU 122 - HB3 GLN 101 far 0 60 0 - 6.7-9.0 QD1 ILE 100 - HB3 GLU 425 far 0 58 0 - 7.5-14.4 QQG VAL 104 - HB3 GLU 125 far 0 44 0 - 7.6-11.2 QD2 LEU 118 - HB3 GLU 125 far 0 57 0 - 8.0-13.7 QD2 LEU 122 - HB3 GLU 425 far 0 36 0 - 8.6-20.9 QD2 LEU 118 - HB3 GLN 101 far 0 87 0 - 9.4-10.5 HB3 LEU 96 - HB3 GLU 125 far 0 48 0 - 9.5-15.9 Violated in 0 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 2 assignments used, quality = 0.99: QD1 LEU 96 + HB3 GLN 101 OK 99 99 100 100 4.4-5.3 4062/1.8=93, 3331/3.0=92, 3503/3.0=86, 4092/3.0=80...(30) QD1 LEU 96 - HB3 GLU 125 far 0 70 0 - 9.5-13.6 Violated in 0 structures by 0.00 A. Peak 3515 from c13no.peaks (-0.05, 1.95, 29.70 ppm; 5.50 A): 1 out of 2 assignments used, quality = 0.40: QD2 LEU 96 + HB3 GLN 101 OK 40 85 48 100 5.2-5.8 4060/1.8=84, 2.1/3513=83, ~3506=74, ~4062=74...(32) QD2 LEU 96 - HB3 GLU 125 far 0 55 0 - 9.0-13.2 Violated in 15 structures by 0.14 A. Peak 3516 from c13no.peaks (3.57, 1.95, 29.70 ppm; 3.85 A): 1 out of 2 assignments used, quality = 0.99: HA GLN 101 + HB3 GLN 101 OK 99 99 100 100 3.0-3.0 3.0=100 HA GLN 101 - HB3 GLU 125 far 0 71 0 - 9.9-15.1 Violated in 0 structures by 0.00 A. Peak 3517 from c13no.peaks (0.90, 2.06, 29.70 ppm; 3.78 A): 2 out of 18 assignments used, quality = 0.88: HB3 LEU 96 + HB2 GLN 101 OK 76 76 100 100 1.6-2.8 3.1/3506=43, 3.0/3345=40, ~4096=35, ~3509=34...(32) QQG VAL 104 + HB2 GLN 101 OK 49 71 70 99 3.3-4.5 3501/3.0=58, 3504/437=43, 4093/3.0=39, 3591/3506=30...(15) QD1 ILE 100 - HB2 GLN 101 far 0 89 0 - 4.3-4.6 QD2 LEU 122 - HB2 GLU 125 far 0 44 0 - 4.4-10.8 QG2 ILE 100 - HB2 GLU 125 far 0 84 0 - 5.2-10.1 QG2 ILE 100 - HB2 GLN 101 far 0 100 0 - 5.5-5.8 QD1 LEU 122 - HB2 GLN 101 far 0 63 0 - 5.6-6.9 QG2 ILE 100 - HB2 GLU 425 far 0 84 0 - 5.8-16.2 QD1 LEU 122 - HB2 GLU 125 far 0 46 0 - 6.6-11.0 QD2 LEU 122 - HB2 GLN 101 far 0 60 0 - 6.6-9.2 QD1 ILE 100 - HB2 GLU 425 far 0 69 0 - 7.0-15.3 QD1 ILE 100 - HB2 GLU 125 far 0 69 0 - 7.1-11.7 QD2 LEU 122 - HB2 GLU 425 far 0 44 0 - 7.7-20.9 QD2 LEU 118 - HB2 GLU 125 far 0 67 0 - 7.8-15.1 QQG VAL 104 - HB2 GLU 125 far 0 53 0 - 8.5-12.5 QD2 LEU 118 - HB2 GLN 101 far 0 87 0 - 8.9-10.0 QD1 LEU 122 - HB2 GLU 425 far 0 46 0 - 9.9-20.1 QG1 VAL 88 - HB2 GLN 101 far 0 97 0 - 9.9-12.0 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 - 4.8-6.0 HA PRO 97 + QG GLN 105 far 0 71 0 - 9.4-10.7 Violated in 20 structures by 1.20 A. Peak 3521 from c13no.peaks (6.92, 3.56, 60.67 ppm; 5.50 A increased from 5.39 A): 1 out of 4 assignments used, quality = 0.43: H LEU 96 + HA GLN 101 OK 43 97 45 100 4.9-5.9 462=96, 1184/3.0=84, 3.8/3509=83, 1188/3331=75...(12) HE22 GLN 59 - HA GLN 401 far 0 97 0 - 6.0-8.1 QD PHE 92 - HA GLN 101 far 0 99 0 - 6.4-7.3 HE22 GLN 107 - HA GLN 101 far 0 73 0 - 6.7-8.0 Violated in 16 structures by 0.18 A. Peak 3522 from c13no.peaks (7.36, 3.56, 60.67 ppm; 4.40 A): 1 out of 2 assignments used, quality = 1.00: H ARG 103 + HA GLN 101 OK 100 100 100 100 3.8-4.4 244=90, 230/3.6=75, 486/738=60, 242/5.0=52...(14) H ILE 100 - HA GLN 101 far 0 99 0 - 4.8-5.0 Violated in 2 structures by 0.00 A. Peak 3523 from c13no.peaks (7.62, 3.56, 60.67 ppm; 5.08 A): 1 out of 4 assignments used, quality = 1.00: HE21 GLN 101 + HA GLN 101 OK 100 100 100 100 3.2-4.9 475=98, 1197/3.0=88, 1194/656=87, 3.5/4089=82...(14) HE21 GLN 59 - HA GLN 401 far 0 99 0 - 5.4-7.0 H ALA 95 - HA GLN 101 far 0 97 0 - 6.5-7.6 H LEU 122 - HA GLN 101 far 0 81 0 - 8.0-9.3 Violated in 0 structures by 0.00 A. Peak 3524 from c13no.peaks (8.51, 3.56, 60.67 ppm; 3.76 A): 1 out of 4 assignments used, quality = 0.99: H GLN 101 + HA GLN 101 OK 99 99 100 100 2.7-2.8 2.9=100 H ALA 116 - HA GLN 101 far 0 100 0 - 7.0-8.2 H GLN 59 - HA GLN 401 far 0 93 0 - 8.3-10.1 H GLN 59 - HA GLN 101 far 0 93 0 - 9.7-12.9 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 - 6.2-6.9 Violated in 0 structures by 0.00 A. Peak 3526 from c13no.peaks (7.98, 3.56, 60.67 ppm; 4.19 A): 1 out of 3 assignments used, quality = 0.90: H VAL 104 + HA GLN 101 OK 90 90 100 100 3.0-3.6 738=82, 3.2/3501=72, 486/3522=49, 494/516=43...(13) H GLY 121 - HA GLN 101 far 0 90 0 - 8.6-10.0 H ARG 124 - HA GLN 101 far 0 83 0 - 9.4-12.3 Violated in 0 structures by 0.00 A. Peak 3529 from c13no.peaks (7.36, 1.95, 29.70 ppm; 4.88 A increased from 4.59 A): 2 out of 5 assignments used, quality = 0.99: H ILE 100 + HB3 GLN 101 OK 97 100 98 100 4.5-5.0 231/3531=86, 3532/1.8=86, 232/6.5=40, 6.8=38...(14) H ARG 103 + HB3 GLN 101 OK 59 99 60 100 4.5-5.3 230/1214=83, 3522/3.0=72, 4102/3.0=55, 242/5.6=54...(8) H ILE 100 - HB3 GLU 125 far 0 72 0 - 5.2-13.6 H ARG 103 - HB3 GLU 125 far 0 70 0 - 7.7-13.7 H ILE 100 - HB3 GLU 425 far 0 72 0 - 9.4-18.7 Violated in 0 structures by 0.00 A. Peak 3530 from c13no.peaks (8.09, 1.95, 29.70 ppm; 4.21 A): 1 out of 3 assignments used, quality = 1.00: H ALA 102 + HB3 GLN 101 OK 100 100 100 100 2.1-3.0 1214=97, 3533/1.8=79, 457/3531=58, 4104/3.0=51...(16) H GLY 106 - HB3 GLN 101 far 0 83 0 - 7.4-8.3 H ALA 102 - HB3 GLU 125 far 0 71 0 - 8.1-15.4 Violated in 0 structures by 0.00 A. Peak 3531 from c13no.peaks (8.51, 1.95, 29.70 ppm; 3.74 A): 1 out of 4 assignments used, quality = 0.93: H GLN 101 + HB3 GLN 101 OK 93 93 100 100 2.7-3.0 1134/1.8=85, 4.0=80, 457/1214=49, 4109/3.0=42...(22) H GLY 127 - HB3 GLU 125 far 4 51 8 - 3.5-7.7 H GLN 101 - HB3 GLU 125 far 0 63 0 - 7.4-14.4 H ALA 116 - HB3 GLN 101 far 0 100 0 - 9.3-11.0 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 5 assignments used, quality = 1.00: H ILE 100 + HB2 GLN 101 OK 100 100 100 100 4.1-4.5 454/1134=89, 237/3476=78, 3529/1.8=44, 232/6.5=34...(16) H ARG 103 - HB2 GLN 101 far 0 99 0 - 5.2-5.9 H ILE 100 - HB2 GLU 125 far 0 84 0 - 6.0-14.9 H ILE 100 - HB2 GLU 425 far 0 84 0 - 8.1-19.5 H ARG 103 - HB2 GLU 125 far 0 82 0 - 8.5-14.4 Violated in 0 structures by 0.00 A. Peak 3533 from c13no.peaks (8.09, 2.06, 29.70 ppm; 4.04 A): 1 out of 4 assignments used, quality = 0.96: H ALA 102 + HB2 GLN 101 OK 96 96 100 100 3.3-3.9 1214/1.8=86, 4.4=77, 467/1134=67, 4104/3.0=41...(17) H GLY 106 - HB2 GLN 101 far 0 65 0 - 8.2-9.0 H ALA 102 - HB2 GLU 125 far 0 77 0 - 8.6-16.7 H LEU 62 - HB2 GLN 101 far 0 68 0 - 9.5-11.3 Violated in 0 structures by 0.00 A. Peak 3534 from c13no.peaks (7.95, 2.06, 29.70 ppm; 4.06 A): 0 out of 4 assignments used, quality = 0.00: H GLY 128 + HB2 GLU 125 far 0 83 0 - 4.6-9.4 H GLY 121 + HB2 GLU 125 far 0 62 0 - 4.9-12.4 H VAL 104 + HB2 GLN 101 far 0 81 0 - 5.4-5.9 H ALA 115 + HB2 GLN 101 far 0 100 0 - 9.2-10.8 Violated in 20 structures by 1.04 A. Peak 3535 from c13no.peaks (8.52, 2.06, 29.70 ppm; 3.55 A): 1 out of 6 assignments used, quality = 0.78: H GLN 101 + HB2 GLN 101 OK 78 78 100 100 2.1-2.4 1134=78, 1135/1.8=66, 231/3532=38, 4.9/437=35...(22) H GLY 127 - HB2 GLU 125 far 7 44 15 - 2.1-6.7 H ALA 116 - HB2 GLN 101 far 0 95 0 - 8.0-9.6 H GLN 101 - HB2 GLU 125 far 0 59 0 - 8.2-15.7 H GLN 59 - HB2 GLN 401 far 0 60 0 - 8.8-9.7 H GLN 59 - HB2 GLN 101 far 0 60 0 - 9.0-11.7 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 6 assignments used, quality = 1.00: H ARG 103 + HA ARG 103 OK 100 100 100 100 2.8-2.9 3.0=100 HZ2 TRP 72 - HA LEU 86 far 0 67 0 - 3.7-5.1 QE PHE 47 - HA LEU 86 far 0 63 0 - 4.9-6.3 H ILE 100 - HA ARG 103 far 0 100 0 - 7.3-8.3 H GLU 67 - HA LEU 386 far 0 33 0 - 7.6-9.9 H TRP 72 - HA LEU 86 far 0 62 0 - 9.9-11.3 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 6 assignments used, quality = 0.99: H VAL 104 + HA ARG 103 OK 99 99 100 100 3.5-3.6 3.6=100 H ARG 70 - HA LEU 86 far 0 62 0 - 8.1-9.3 H ARG 124 - HA ARG 103 far 0 63 0 - 8.3-12.6 H GLY 121 - HA ARG 103 far 0 99 0 - 9.3-10.9 H LEU 73 - HA LEU 86 far 0 54 0 - 9.5-11.0 H ARG 70 - HA LEU 386 far 0 62 0 - 9.9-11.5 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 2.2-2.7 3.0=100 HA LEU 118 - HB3 ARG 103 far 0 97 0 - 5.8-7.3 HA LEU 118 - HB2 ARG 124 far 0 42 0 - 8.2-12.5 HA PRO 98 - HB3 ARG 103 far 0 81 0 - 8.6-9.5 HA ARG 103 - HB2 ARG 124 far 0 46 0 - 8.9-15.9 HA GLU 67 - QB ARG 46 far 0 29 0 - 8.9-10.3 HA2 GLY 57 - HB2 ARG 424 far 0 25 0 - 9.1-15.0 Violated in 0 structures by 0.00 A. Peak 3543 from c13no.peaks (0.89, 2.00, 31.19 ppm; 3.32 A): 3 out of 6 assignments used, quality = 0.93: QD1 LEU 122 + HB2 ARG 103 OK 77 85 98 93 1.7-2.1 3556/1.8=38, 4007/3.3=32, 4005/3455=16, 3994/3568=16...(18) QD2 LEU 122 + HB2 ARG 103 OK 49 83 70 85 1.9-4.4 3556/1.8=27, 4008/3.3=23, ~3556=22, ~4007=20...(14) QQG VAL 104 + HB2 ARG 103 OK 43 90 53 91 2.9-4.5 3.2/3569=38, 5.2=25, 3583/3568=24, 5.8/448=19...(14) QG2 ILE 100 - HB2 ARG 103 far 0 96 0 - 3.6-5.2 QD1 ILE 100 - HB2 ARG 103 far 0 99 0 - 5.8-6.7 QD2 LEU 118 - HB2 ARG 103 far 0 65 0 - 6.0-7.6 Violated in 1 structures by 0.01 A. Peak 3544 from c13no.peaks (4.18, 1.74, 27.63 ppm; 3.88 A increased from 3.45 A): 1 out of 6 assignments used, quality = 0.95: HA ARG 103 + HG3 ARG 103 OK 95 100 95 100 2.2-3.9 3.9=97, 3552/2.5=65, 3.0/3562=59, 3545/1.8=47...(17) HA LEU 118 - HG3 ARG 103 far 0 97 0 - 4.8-9.6 HA2 GLY 57 - HG3 ARG 423 far 0 64 0 - 6.4-10.5 HA PRO 98 - HG3 ARG 103 far 0 81 0 - 6.9-9.5 HA LEU 118 - HG3 ARG 123 far 0 94 0 - 7.0-10.5 HA ARG 103 - HG3 ARG 123 far 0 98 0 - 9.8-13.7 Violated in 4 structures by 0.03 A. Peak 3545 from c13no.peaks (4.18, 1.83, 27.63 ppm; 3.70 A increased from 3.48 A): 2 out of 9 assignments used, quality = 0.95: HA ARG 103 + HG2 ARG 103 OK 87 100 88 100 2.6-4.0 3.9=84, 3.0/448=76, 3544/1.8=69, 3552/2.5=60...(16) HA LEU 86 + HG LEU 86 OK 61 62 98 100 2.9-3.8 3.7=100 HA LEU 118 - HG2 ARG 103 far 0 97 0 - 5.0-9.4 HA PRO 98 - HG2 ARG 103 far 0 81 0 - 6.0-8.7 HA2 GLY 57 - HG2 ARG 423 far 0 62 0 - 6.3-9.2 HA GLU 67 - HG LEU 386 far 0 31 0 - 6.6-10.0 HA LEU 118 - HG2 ARG 123 far 0 92 0 - 7.5-9.4 HA2 GLY 57 - HG2 ARG 403 far 0 68 0 - 9.4-13.6 HA ARG 103 - HG2 ARG 123 far 0 97 0 - 9.5-13.4 Violated in 0 structures by 0.00 A. Peak 3546 from c13no.peaks (0.89, 3.24, 43.81 ppm; 3.95 A increased from 3.16 A): 2 out of 8 assignments used, quality = 0.83: QD1 LEU 122 + QD ARG 103 OK 63 65 98 99 1.8-4.0 4007=65, 2.1/4008=51, 3556/3.3=30, 3543/3.3=28...(19) QD2 LEU 122 + QD ARG 103 OK 55 63 90 97 1.9-4.1 2.1/4007=70, 4008=44, 3556/3.3=21, ~3556=19...(15) QQG VAL 104 - QD ARG 103 far 11 73 15 - 2.8-6.0 QG2 ILE 100 - QD ARG 103 far 5 100 5 - 3.6-6.5 QD2 LEU 118 - QD ARG 103 far 2 85 3 - 3.6-8.3 QD1 ILE 100 - QD ARG 103 far 0 90 0 - 6.0-8.4 HB3 LEU 96 - QD ARG 103 far 0 73 0 - 7.5-9.6 QD2 LEU 86 - QD ARG 46 far 0 96 0 - 9.7-11.7 Violated in 0 structures by 0.00 A. Peak 3547 from c13no.peaks (3.25, 1.83, 27.63 ppm; 3.32 A): 1 out of 12 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 1 52 3 - 2.6-8.4 HD2 ARG 70 - HG LEU 386 far 0 42 0 - 5.1-8.3 HA LEU 73 - HG LEU 86 far 0 53 0 - 5.2-6.6 HD3 PRO 97 - HG2 ARG 123 far 0 86 0 - 5.7-9.9 QD ARG 124 - HG2 ARG 103 far 0 57 0 - 5.7-14.6 QD ARG 103 - HG2 ARG 123 far 0 94 0 - 6.2-11.4 HB2 PHE 47 - HG LEU 86 far 0 44 0 - 6.7-11.3 QD ARG 124 - HG2 ARG 423 far 0 52 0 - 6.9-14.6 HD3 PRO 97 - HG2 ARG 103 far 0 92 0 - 7.4-9.3 HD3 PRO 97 - HG2 ARG 423 far 0 86 0 - 8.2-10.9 HD2 ARG 70 - HG LEU 86 far 0 42 0 - 9.0-12.8 Violated in 0 structures by 0.00 A. Peak 3548 from c13no.peaks (4.00, 1.83, 27.63 ppm; 4.31 A increased from 3.83 A): 1 out of 10 assignments used, quality = 0.96: HA ILE 100 + HG2 ARG 103 OK 96 97 100 98 2.2-4.2 3455/2.9=67, 3549/1.8=66, 3461/2.5=33, 421=30...(9) HA ILE 100 - HG2 ARG 123 far 2 92 3 - 4.4-8.7 QA GLY 121 - HG2 ARG 123 far 0 67 0 - 4.5-7.1 QA GLY 121 - HG2 ARG 103 far 0 73 0 - 5.4-9.3 HB3 SER 79 - HG LEU 86 far 0 65 0 - 6.4-10.9 HA GLN 105 - HG2 ARG 103 far 0 65 0 - 6.9-9.5 HD2 PRO 75 - HG LEU 86 far 0 65 0 - 9.7-11.9 HA GLN 71 - HG LEU 86 far 0 44 0 - 9.8-11.9 HA GLN 71 - HG LEU 386 far 0 44 0 - 9.8-13.1 HD2 PRO 75 - HG LEU 386 far 0 65 0 - 9.8-11.3 Violated in 0 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 3 assignments used, quality = 0.97: HA ILE 100 + HG3 ARG 103 OK 97 100 98 100 2.7-4.7 3548/1.8=86, 3455/2.9=78, 3461/2.5=41, 737/4.8=41...(8) HA ILE 100 - HG3 ARG 123 far 0 98 0 - 4.8-9.0 HA ILE 100 - HG3 ARG 423 far 0 98 0 - 9.5-13.6 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 8 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 1 54 3 - 2.4-8.1 QD ARG 124 - HG3 ARG 423 far 0 54 0 - 5.8-14.0 HD3 PRO 97 - HG3 ARG 123 far 0 88 0 - 5.8-10.1 QD ARG 124 - HG3 ARG 103 far 0 57 0 - 6.3-13.3 QD ARG 103 - HG3 ARG 123 far 0 96 0 - 7.3-11.6 HD3 PRO 97 - HG3 ARG 103 far 0 92 0 - 8.0-9.9 HD3 PRO 97 - HG3 ARG 423 far 0 88 0 - 8.1-11.0 Violated in 0 structures by 0.00 A. Peak 3551 from c13no.peaks (4.01, 3.24, 43.81 ppm; 3.63 A increased from 3.42 A): 1 out of 2 assignments used, quality = 0.55: HA ARG 46 + QD ARG 46 OK 55 61 98 94 2.2-3.7 4.4=56, 2.9/661=51, ~664=33, ~1961=28...(6) HA ILE 100 - QD ARG 103 far 2 100 3 - 3.7-5.8 Violated in 3 structures by 0.00 A. Peak 3552 from c13no.peaks (4.17, 3.24, 43.81 ppm; 3.74 A): 1 out of 4 assignments used, quality = 0.94: HA ARG 103 + QD ARG 103 OK 94 99 95 100 2.0-3.9 445=85, 3544/2.5=58, 3.0/3560=45, 3545/2.5=36...(16) HA LEU 118 - QD ARG 103 far 0 87 0 - 3.9-8.7 HA GLU 99 - QD ARG 103 far 0 76 0 - 5.3-7.9 HA PRO 98 - QD ARG 103 far 0 95 0 - 6.9-9.5 Violated in 3 structures by 0.01 A. Peak 3554 from c13no.peaks (0.89, 1.74, 27.63 ppm; 4.10 A increased from 3.28 A): 4 out of 18 assignments used, quality = 0.95: QG2 ILE 100 + HG3 ARG 123 OK 68 98 75 93 1.9-5.3 4039/2.5=44, ~2729=32, ~4026=31, 625/1.8=26...(12) QD1 LEU 122 + HG3 ARG 103 OK 59 65 93 98 1.9-4.3 4007/2.5=45, 3556/2.9=35, 3543/2.9=33, ~4008=30...(17) QD2 LEU 122 + HG3 ARG 103 OK 52 63 88 94 1.9-5.7 ~4007=42, 3546/2.5=32, 3556/2.9=25, ~3556=24...(13) QD1 ILE 100 + HG3 ARG 123 OK 26 86 35 88 2.6-6.1 2729/2.5=61, 3484/3.7=31, ~4039=21, 631/1.8=16...(7) QQG VAL 104 - HG3 ARG 103 far 9 73 13 - 2.3-6.2 QD2 LEU 122 - HG3 ARG 123 far 9 59 15 - 2.5-8.2 QG2 ILE 100 - HG3 ARG 103 far 7 100 8 - 4.0-6.0 QD1 LEU 122 - HG3 ARG 123 far 0 61 0 - 4.7-8.0 QD2 LEU 118 - HG3 ARG 103 far 0 85 0 - 4.9-9.2 QD1 ILE 100 - HG3 ARG 423 far 0 86 0 - 5.6-8.4 QG2 ILE 100 - HG3 ARG 423 far 0 98 0 - 5.7-9.3 QD1 ILE 100 - HG3 ARG 103 far 0 90 0 - 6.2-7.9 QQG VAL 104 - HG3 ARG 123 far 0 69 0 - 6.4-9.3 QD2 LEU 122 - HG3 ARG 423 far 0 59 0 - 6.7-14.8 HB3 LEU 96 - HG3 ARG 103 far 0 73 0 - 6.7-9.4 HB3 LEU 96 - HG3 ARG 123 far 0 69 0 - 7.1-10.8 QD2 LEU 118 - HG3 ARG 123 far 0 81 0 - 8.2-11.2 QD1 LEU 122 - HG3 ARG 423 far 0 61 0 - 8.6-14.2 Violated in 0 structures by 0.00 A. Peak 3555 from c13no.peaks (0.88, 1.83, 27.63 ppm; 3.07 A): 4 out of 19 assignments used, quality = 0.88: QD2 LEU 86 + HG LEU 86 OK 61 61 100 100 2.1-2.1 2.1=100 QD1 LEU 122 + HG2 ARG 103 OK 33 96 38 91 1.8-4.2 4007/2.5=37, 3556/2.9=25, 4005/3548=24, 3543/448=22...(16) QG2 ILE 100 + HG2 ARG 123 OK 33 78 53 80 1.9-5.3 4039/2.5=27, 625=20, 1302/3565=16, ~2729=16...(13) QD2 LEU 122 + HG2 ARG 103 OK 30 95 38 83 1.9-4.7 4008/2.5=27, ~4007=22, 3556/2.9=18, 3543/448=14...(13) QD1 ILE 100 - HG2 ARG 123 poor 16 97 23 72 2.2-6.0 2729/2.5=37, 3484/3.7=16, 631=15, 3.0/625=12...(9) QQG VAL 104 - HG2 ARG 103 far 10 98 10 - 2.4-6.1 QD2 LEU 122 - HG2 ARG 123 far 7 89 8 - 1.9-7.8 QG2 ILE 100 - HG2 ARG 103 far 0 85 0 - 3.3-5.5 QD1 LEU 122 - HG2 ARG 123 far 0 90 0 - 4.4-7.8 QD1 ILE 100 - HG2 ARG 103 far 0 100 0 - 5.5-7.6 QQG VAL 104 - HG2 ARG 123 far 0 93 0 - 5.7-8.8 QD1 ILE 100 - HG2 ARG 423 far 0 97 0 - 5.8-8.4 QG2 ILE 100 - HG2 ARG 423 far 0 78 0 - 6.3-9.5 QG1 VAL 88 - HG LEU 86 far 0 37 0 - 6.9-9.1 QD2 LEU 122 - HG2 ARG 423 far 0 89 0 - 8.0-15.1 QG2 VAL 77 - HG LEU 86 far 0 64 0 - 8.0-11.6 QG1 VAL 77 - HG LEU 86 far 0 44 0 - 9.4-11.4 QD1 LEU 122 - HG2 ARG 423 far 0 90 0 - 9.9-14.3 Violated in 0 structures by 0.00 A. Peak 3556 from c13no.peaks (0.88, 1.92, 31.19 ppm; 3.45 A): 2 out of 16 assignments used, quality = 0.94: QD1 LEU 122 + HB3 ARG 103 OK 85 96 95 94 1.9-3.1 4007/3.3=39, 3543/1.8=33, 3994/3566=19, ~4008=16...(19) QD2 LEU 122 + HB3 ARG 103 OK 61 95 73 89 1.8-5.3 4008/3.3=28, ~4007=22, 3543/1.8=21, ~3543=19...(15) QQG VAL 104 - HB3 ARG 103 far 5 98 5 - 3.5-5.1 QG2 ILE 100 - HB3 ARG 103 far 0 85 0 - 4.5-6.5 QG2 ILE 100 - HB2 ARG 124 far 0 33 0 - 5.6-8.1 QD2 LEU 122 - HB2 ARG 124 far 0 40 0 - 5.9-8.4 QD1 ILE 100 - HB3 ARG 103 far 0 100 0 - 6.8-8.1 QD1 LEU 122 - HB2 ARG 124 far 0 40 0 - 7.0-9.2 QD1 ILE 100 - HB2 ARG 124 far 0 46 0 - 7.2-9.6 QG2 ILE 100 - HB2 ARG 424 far 0 33 0 - 7.3-13.0 QD1 ILE 100 - HB2 ARG 424 far 0 46 0 - 7.4-12.9 QD2 LEU 122 - HB2 ARG 424 far 0 40 0 - 7.8-18.3 QQG VAL 104 - HB2 ARG 124 far 0 43 0 - 8.2-11.7 QD2 LEU 86 - QB ARG 46 far 0 58 0 - 9.7-10.9 QG1 VAL 88 - QB ARG 46 far 0 35 0 - 9.7-11.8 QD1 LEU 122 - HB2 ARG 424 far 0 40 0 - 9.7-17.7 Violated in 1 structures by 0.01 A. Peak 3557 from c13no.peaks (1.34, 4.18, 58.27 ppm; 3.63 A): 2 out of 5 assignments used, quality = 0.79: HB3 LEU 86 + HA LEU 86 OK 69 69 100 100 2.5-2.8 2.9=100 HB3 LEU 89 + HA LEU 86 OK 33 68 58 83 2.2-4.3 1886=52, 1146/408=35, 1.8/1888=27, 1120/6.9=14 HB3 LEU 65 - HA LEU 86 far 0 62 0 - 6.9-9.0 HB3 LEU 62 - HA LEU 86 far 0 45 0 - 9.2-11.9 Violated in 0 structures by 0.00 A. Peak 3558 from c13no.peaks (1.45, 4.18, 58.27 ppm; 4.12 A increased from 3.88 A): 1 out of 3 assignments used, quality = 0.99: QB ALA 102 + HA ARG 103 OK 99 100 100 99 3.7-3.9 242/3.0=80, 5.1=54, ~230=32, ~458=32...(12) HB3 LEU 118 - HA ARG 103 far 0 85 0 - 6.3-7.2 Violated in 0 structures by 0.00 A. Peak 3559 from c13no.peaks (0.89, 4.18, 58.27 ppm; 3.68 A increased from 3.10 A): 2 out of 10 assignments used, quality = 0.77: QD2 LEU 86 + HA LEU 86 OK 69 69 100 100 3.3-3.7 4.0=78, 3077/3.0=58, 1105/3.6=43, ~342=36...(14) QD1 LEU 122 + HA ARG 103 OK 25 85 33 90 3.3-4.3 4007/3552=36, 3556/3.0=34, 3543/3.0=28, 3994/3.0=23...(12) QD2 LEU 122 - HA ARG 103 far 8 83 10 - 3.6-6.7 QQG VAL 104 - HA ARG 103 far 0 90 0 - 4.4-5.1 QG1 VAL 88 - HA LEU 86 far 0 52 0 - 5.2-6.9 QG2 ILE 100 - HA ARG 103 far 0 96 0 - 6.2-7.3 QD2 LEU 118 - HA ARG 103 far 0 65 0 - 7.2-8.2 QD1 ILE 100 - HA ARG 103 far 0 99 0 - 8.1-8.8 QG1 VAL 88 - HA LEU 386 far 0 52 0 - 9.7-11.9 Violated in 0 structures by 0.00 A. Peak 3560 from c13no.peaks (7.37, 3.24, 43.81 ppm; 4.48 A increased from 4.22 A): 1 out of 4 assignments used, quality = 0.97: H ARG 103 + QD ARG 103 OK 97 97 100 100 2.9-4.5 235/2.5=91, 3562/2.5=78, 3.0/3552=77, 3568/3.3=70...(18) H ILE 100 - QD ARG 103 far 0 100 0 - 6.1-8.1 QE PHE 47 - QD ARG 46 far 0 97 0 - 8.2-8.9 H GLU 67 - QD ARG 46 far 0 75 0 - 9.9-11.5 Violated in 3 structures by 0.01 A. Peak 3561 from c13no.peaks (7.98, 3.24, 43.81 ppm; 5.27 A increased from 4.44 A): 1 out of 5 assignments used, quality = 0.94: H VAL 104 + QD ARG 103 OK 94 97 98 100 3.3-5.2 729=91, 3.6/3552=85, 3569/3.3=84, 486/3560=77...(12) H GLY 121 - QD ARG 103 far 7 97 8 - 4.2-9.7 H ARG 124 - QD ARG 103 far 0 71 0 - 5.5-10.0 H GLU 41 - QD ARG 46 far 0 88 0 - 8.2-8.9 H ARG 70 - QD ARG 46 far 0 87 0 - 9.7-11.6 Violated in 1 structures by 0.01 A. Peak 3562 from c13no.peaks (7.38, 1.74, 27.63 ppm; 3.84 A): 1 out of 5 assignments used, quality = 0.70: H ARG 103 + HG3 ARG 103 OK 70 85 83 100 2.0-4.1 235/1.8=83, 3.0/3544=57, 1963/2.5=50, 3568/2.9=46...(19) H ILE 100 - HG3 ARG 103 far 0 93 0 - 5.2-7.2 H ILE 100 - HG3 ARG 123 far 0 89 0 - 5.4-9.7 H ILE 100 - HG3 ARG 423 far 0 89 0 - 8.2-12.0 H ARG 103 - HG3 ARG 123 far 0 81 0 - 8.3-12.5 Violated in 4 structures by 0.05 A. Peak 3563 from c13no.peaks (7.82, 1.74, 27.63 ppm; 4.60 A increased from 4.09 A): 1 out of 5 assignments used, quality = 0.93: H ARG 123 + HG3 ARG 123 OK 93 93 100 100 2.4-4.4 3565/1.8=92, 5.0=78, 3.0/1232=78, 612/2.5=67...(15) H ARG 123 - HG3 ARG 103 far 0 97 0 - 5.5-8.5 H LEU 118 - HG3 ARG 103 far 0 87 0 - 6.1-11.1 H ARG 123 - HG3 ARG 423 far 0 93 0 - 7.7-13.0 H LEU 118 - HG3 ARG 123 far 0 83 0 - 8.0-11.5 Violated in 0 structures by 0.00 A. Peak 3564 from c13no.peaks (7.38, 1.83, 27.63 ppm; 3.96 A): 3 out of 10 assignments used, quality = 0.93: H ARG 103 + HG2 ARG 103 OK 85 85 100 100 1.9-3.2 235=84, 3562/1.8=79, 4.0/448=64, 1963/2.5=53...(17) HZ2 TRP 72 + HG LEU 86 OK 38 60 65 99 1.5-4.5 194/2.1=65, 193/2.1=59, 3074/3.0=42, 138/3.7=35...(14) HH2 TRP 72 + HG LEU 86 OK 23 44 55 96 2.6-4.7 ~194=39, ~193=36, ~3081=34, 3078/2.1=32...(13) QE PHE 47 - HG LEU 86 far 3 63 5 - 3.5-7.7 H ILE 100 - HG2 ARG 103 far 0 93 0 - 4.5-6.6 H ILE 100 - HG2 ARG 123 far 0 87 0 - 5.4-9.8 H ARG 103 - HG2 ARG 123 far 0 78 0 - 7.8-12.1 H GLU 67 - HG LEU 386 far 0 58 0 - 7.9-10.4 H ILE 100 - HG2 ARG 423 far 0 87 0 - 9.1-12.3 H GLU 67 - HG LEU 86 far 0 58 0 - 9.4-12.9 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 5 assignments used, quality = 0.91: H ARG 123 + HG2 ARG 123 OK 91 91 100 100 2.6-3.7 4043/1.8=60, 1301=59, 1300/2.5=57, 612/2.5=50...(14) H ARG 123 - HG2 ARG 103 far 0 97 0 - 6.0-8.6 H LEU 118 - HG2 ARG 103 far 0 87 0 - 6.3-10.8 H LEU 118 - HG2 ARG 123 far 0 80 0 - 8.0-10.3 H ARG 123 - HG2 ARG 423 far 0 91 0 - 9.1-13.5 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 8 assignments used, quality = 1.00: H ARG 103 + HB3 ARG 103 OK 100 100 100 100 3.4-3.6 4.0=78, 3568/1.8=76, 239/3.0=69, 235/2.9=64...(20) H ILE 100 - HB3 ARG 103 far 0 100 0 - 6.8-8.4 QE PHE 47 - QB ARG 46 far 0 56 0 - 7.5-7.7 H GLU 67 - QB ARG 46 far 0 29 0 - 8.1-9.8 H ILE 100 - HB2 ARG 124 far 0 45 0 - 8.2-13.0 H ILE 100 - HB2 ARG 424 far 0 45 0 - 9.0-17.0 H ARG 103 - HB2 ARG 124 far 0 46 0 - 9.2-15.0 HZ2 TRP 72 - QB ARG 46 far 0 59 0 - 9.6-11.2 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 9 assignments used, quality = 0.88: H VAL 104 + HB3 ARG 103 OK 84 97 88 99 3.1-4.2 3569/1.8=75, 4.7=62, 486/3566=59, 3561/3.3=36...(14) H ARG 124 + HB2 ARG 124 OK 26 26 98 100 2.3-4.0 4.0=95, 1338/1.8=42, ~573=33, 5.0/4051=30...(10) H GLY 121 - HB2 ARG 124 far 0 41 0 - 5.5-10.0 H ARG 124 - HB3 ARG 103 far 0 71 0 - 6.5-10.8 H GLY 121 - HB3 ARG 103 far 0 97 0 - 7.1-8.8 H ARG 70 - QB ARG 46 far 0 52 0 - 9.0-10.3 H ARG 124 - HB2 ARG 424 far 0 26 0 - 9.6-18.0 H GLU 41 - QB ARG 46 far 0 53 0 - 9.8-10.3 H VAL 104 - HB2 ARG 124 far 0 41 0 - 9.9-15.3 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 2.1-2.8 4.0=72, 3566/1.8=70, 239/3.0=66, 235/2.9=61...(21) H ILE 100 - HB2 ARG 103 far 0 100 0 - 5.1-6.9 Violated in 0 structures by 0.00 A. Peak 3569 from c13no.peaks (7.98, 2.00, 31.19 ppm; 3.98 A): 1 out of 3 assignments used, quality = 0.96: H VAL 104 + HB2 ARG 103 OK 96 97 100 100 2.4-3.5 4.7=63, 486/3568=61, 3567/1.8=58, 4.8/448=48...(15) H ARG 124 - HB2 ARG 103 far 0 71 0 - 6.1-10.1 H GLY 121 - HB2 ARG 103 far 0 97 0 - 7.2-8.4 Violated in 1 structures by 0.00 A. Peak 3570 from c13no.peaks (4.17, 3.80, 65.63 ppm; 4.90 A): 2 out of 4 assignments used, quality = 0.95: HA ARG 103 + HA VAL 104 OK 93 93 100 100 4.7-4.9 5.3=78, 3.0/3572=62, ~486=49, ~3583=45...(16) HA LEU 118 + HA VAL 104 OK 26 73 35 100 4.6-6.1 3.9/3941=73, 3.0/3586=69, ~3593=56, 3.9/3938=56...(9) HA PRO 98 - HA VAL 104 far 0 99 0 - 9.4-10.3 HA GLU 99 - HA VAL 104 far 0 89 0 - 9.6-10.6 Violated in 0 structures by 0.00 A. Peak 3571 from c13no.peaks (6.90, 3.80, 65.63 ppm; 5.30 A): 1 out of 4 assignments used, quality = 1.00: HE22 GLN 107 + HA VAL 104 OK 100 100 100 100 2.0-3.7 488=100, 1.7/489=97, 2.3/3588=83, 3919/3941=64...(14) QD PHE 92 - HA VAL 104 far 0 87 0 - 7.8-9.6 HE22 GLN 59 - HA VAL 404 far 0 93 0 - 8.0-10.4 HZ PHE 92 - HA VAL 104 far 0 99 0 - 8.5-10.2 Violated in 0 structures by 0.00 A. Peak 3572 from c13no.peaks (7.37, 3.80, 65.63 ppm; 5.15 A): 1 out of 2 assignments used, quality = 0.95: H ARG 103 + HA VAL 104 OK 95 97 98 100 5.0-5.2 486/3.0=97, 3583/2.3=84, 495/3.6=73, 239/5.3=64...(14) H ILE 100 - HA VAL 104 far 0 100 0 - 8.0-9.1 Violated in 1 structures by 0.01 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 1.9-3.8 489=100, 1.7/488=81, 1238/3.0=69, 2.3/3588=63...(15) H GLN 107 + HA VAL 104 OK 80 81 100 99 3.1-4.0 528=68, 1235/2.3=59, 4.4/3588=44, 509/3.6=40...(9) H SER 111 - HA VAL 104 far 0 60 0 - 7.9-9.1 Violated in 0 structures by 0.00 A. Peak 3574 from c13no.peaks (7.98, 3.80, 65.63 ppm; 3.84 A): 1 out of 3 assignments used, quality = 0.97: H VAL 104 + HA VAL 104 OK 97 97 100 100 2.8-2.9 3.0=100 H GLY 121 - HA VAL 104 far 0 97 0 - 6.8-8.7 H ARG 124 - HA VAL 104 far 0 71 0 - 9.9-13.5 Violated in 0 structures by 0.00 A. Peak 3575 from c13no.peaks (8.58, 3.80, 65.63 ppm; 4.39 A): 1 out of 2 assignments used, quality = 1.00: H GLN 105 + HA VAL 104 OK 100 100 100 100 3.5-3.6 3.6=100 H GLU 60 - HA VAL 404 far 0 100 0 - 9.8-12.0 Violated in 0 structures by 0.00 A. Peak 3576 from c13no.peaks (7.98, 1.97, 32.55 ppm; 3.80 A increased from 3.58 A): 1 out of 4 assignments used, quality = 0.96: H VAL 104 + HB VAL 104 OK 96 97 100 100 2.1-3.6 728=97, 726/1.9=63, 494/3577=49, 738/3598=31...(11) H GLY 121 - HB VAL 104 far 0 97 0 - 6.7-9.4 H VAL 104 - HB3 PRO 98 far 0 68 0 - 8.9-9.9 H ARG 124 - HB VAL 104 far 0 71 0 - 9.6-13.9 Violated in 0 structures by 0.00 A. Peak 3577 from c13no.peaks (8.58, 1.97, 32.55 ppm; 4.18 A increased from 3.94 A): 1 out of 3 assignments used, quality = 1.00: H GLN 105 + HB VAL 104 OK 100 100 100 100 2.4-4.1 1219/1.9=93, 4.4=84, 637/728=69, ~3601=45...(14) H GLN 105 - HB3 PRO 98 far 0 74 0 - 8.7-9.8 H GLU 60 - HB VAL 404 far 0 100 0 - 8.7-11.0 Violated in 0 structures by 0.00 A. Peak 3578 from c13no.peaks (4.17, 0.87, 22.46 ppm; 4.39 A increased from 3.90 A): 2 out of 5 assignments used, quality = 0.88: HA LEU 118 + QQG VAL 104 OK 71 73 100 96 3.7-4.4 3.0/3593=81, 3.0/3595=36, ~3586=35, ~3907=27...(8) HA ARG 103 + QQG VAL 104 OK 61 93 65 100 4.4-5.1 4.5=93, 3.0/3583=59, 3.6/726=54, 3570/2.3=47...(22) HA PRO 98 - QQG VAL 104 far 0 99 0 - 5.7-6.7 HA GLU 99 - QQG VAL 104 far 0 89 0 - 6.5-7.6 HA PHE 50 - QQG VAL 104 far 0 65 0 - 9.7-11.4 Violated in 0 structures by 0.00 A. Peak 3579 from c13no.peaks (6.93, 0.87, 22.46 ppm; 4.71 A): 2 out of 6 assignments used, quality = 0.79: HE22 GLN 107 + QQG VAL 104 OK 64 65 98 99 3.5-4.6 ~1238=65, ~489=58, 488/2.3=51, ~3588=45...(11) QD PHE 92 + QQG VAL 104 OK 43 98 45 98 4.2-5.1 148/3591=76, 2.2/3580=69, 1687/1681=50, 153/3592=43 HE22 GLN 59 - QQG VAL 404 far 17 95 18 - 4.0-5.9 H LEU 96 - QQG VAL 104 far 5 99 5 - 4.3-5.9 HE22 GLN 59 - QQG VAL 104 far 0 95 0 - 9.2-11.3 QD PHE 92 - QQG VAL 404 far 0 98 0 - 9.9-11.1 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 5 assignments used, quality = 0.99: QE PHE 92 + QQG VAL 104 OK 99 100 100 99 3.5-4.5 165/3591=84, 180/1681=67, 167/3592=65, 2.2/3579=33 QD PHE 50 - QQG VAL 104 far 0 60 0 - 8.6-10.1 QE PHE 92 - QQG VAL 404 far 0 100 0 - 8.8-10.5 HD2 HIS 51 - QQG VAL 104 far 0 90 0 - 9.1-10.8 QD PHE 50 - QQG VAL 404 far 0 60 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 3581 from c13no.peaks (8.58, 0.87, 22.46 ppm; 3.88 A): 1 out of 3 assignments used, quality = 1.00: H GLN 105 + QQG VAL 104 OK 100 100 100 100 1.8-2.9 3.5=100 H GLU 60 - QQG VAL 404 far 0 100 0 - 5.9-7.5 H GLU 60 - QQG VAL 104 far 0 100 0 - 9.0-11.6 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 1.8-2.9 3.2=100 H ALA 115 - QQG VAL 104 far 0 81 0 - 3.9-5.5 H GLY 121 - QQG VAL 104 far 0 100 0 - 4.9-6.4 H GLY 128 - QQG VAL 104 far 0 63 0 - 6.9-15.9 Violated in 0 structures by 0.00 A. Peak 3583 from c13no.peaks (7.37, 0.87, 22.46 ppm; 4.64 A): 1 out of 3 assignments used, quality = 0.97: H ARG 103 + QQG VAL 104 OK 97 97 100 100 3.3-4.5 486/3.2=86, 239/4.5=66, 495/1219=65, 5.4=63...(21) H ILE 100 - QQG VAL 104 far 15 100 15 - 4.5-5.9 QE PHE 47 - QQG VAL 104 far 0 100 0 - 9.4-10.7 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: H GLN 107 + QQG VAL 104 OK 95 96 100 100 3.7-4.5 528/2.3=86, 1235=65, 509/1219=60, 490/5.6=48...(12) HE21 GLN 107 + QQG VAL 104 OK 93 96 98 100 3.1-4.9 1238/1.9=90, 489/2.3=83, ~488=64, 1239/3593=62...(15) H SER 111 - QQG VAL 104 poor 17 83 43 49 4.5-6.3 1263/1681=44, 8.4/3597=4, 7.5/3595=4 Violated in 0 structures by 0.00 A. Peak 3585 from c13no.peaks (7.66, 0.87, 22.46 ppm; 5.50 A increased from 5.20 A): 0 out of 2 assignments used, quality = 0.00: H LEU 122 - QQG VAL 104 lone 7 89 80 10 4.4-5.9 616/3946=9 HE21 GLN 64 - QQG VAL 404 far 0 97 0 - 8.3-10.8 Violated in 7 structures by 0.13 A. Peak 3586 from c13no.peaks (1.47, 3.80, 65.63 ppm; 4.75 A): 1 out of 2 assignments used, quality = 1.00: HB3 LEU 118 + HA VAL 104 OK 100 100 100 100 2.5-3.8 3.1/3941=80, 3593/2.3=79, 3.1/3938=61, 1239/489=48...(11) QB ALA 102 - HA VAL 104 far 0 83 0 - 6.5-6.8 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 3 assignments used, quality = 0.00: HB2 PRO 126 + HA VAL 104 far 0 83 0 - 8.1-20.1 QG GLU 99 + HA VAL 104 far 0 99 0 - 8.8-9.9 QG GLU 125 + HA VAL 104 far 0 63 0 - 10.0-14.6 Violated in 20 structures by 4.31 A. Peak 3588 from c13no.peaks (2.44, 3.80, 65.63 ppm; 4.91 A increased from 4.62 A): 1 out of 2 assignments used, quality = 1.00: QG GLN 107 + HA VAL 104 OK 100 100 100 100 2.9-4.7 2.3/489=84, 2.3/488=83, 3936/3941=76, 3934/3938=58...(11) HG3 GLN 59 - HA VAL 404 far 0 96 0 - 9.3-12.9 Violated in 1 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 = 0.97: QD1 LEU 96 + HB VAL 104 OK 97 100 98 99 2.3-4.0 3591/1.9=93, ~3592=44, 725/728=37, 3590/3.0=35...(7) QD1 LEU 96 - HB3 PRO 98 far 0 74 0 - 8.5-9.3 Violated in 2 structures by 0.00 A. Peak 3590 from c13no.peaks (0.54, 3.80, 65.63 ppm; 5.50 A increased from 5.21 A): 1 out of 1 assignment used, quality = 0.95: QD1 LEU 96 + HA VAL 104 OK 95 100 95 100 4.3-5.6 3591/2.3=100, 3589/3.0=92, 725/3.0=76, ~3592=72...(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 = 0.96: QD1 LEU 96 + QQG VAL 104 OK 96 100 100 96 1.7-2.3 3589/1.9=42, 2.1/3592=37, 3331/3501=33, 3324/3596=25...(16) Violated in 0 structures by 0.00 A. Peak 3592 from c13no.peaks (-0.07, 0.87, 22.46 ppm; 4.19 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 96 + QQG VAL 104 OK 100 100 100 100 3.2-4.0 2.1/3591=94, ~3589=52, 1752/3501=42, 167/3580=39...(13) QD2 LEU 96 - QQG VAL 404 far 0 100 0 - 8.4-9.3 Violated in 0 structures by 0.00 A. Peak 3593 from c13no.peaks (1.45, 0.87, 22.46 ppm; 3.36 A): 1 out of 3 assignments used, quality = 0.77: HB3 LEU 118 + QQG VAL 104 OK 77 92 98 86 2.2-3.4 1.8/3595=32, 3586/2.3=28, ~3941=21, 3.0/3578=20...(11) QB ALA 102 - QQG VAL 104 far 0 100 0 - 4.4-5.2 QB ALA 55 - QQG VAL 404 far 0 87 0 - 7.7-9.3 Violated in 1 structures by 0.00 A. Peak 3594 from c13no.peaks (1.97, 0.87, 22.46 ppm; 2.74 A): 1 out of 9 assignments used, quality = 1.00: HB VAL 104 + QQG VAL 104 OK 100 100 100 100 1.9-1.9 1.9=100 HB2 ARG 103 - QQG VAL 104 far 0 60 0 - 2.9-4.5 HB2 PRO 109 - QQG VAL 104 far 0 73 0 - 3.1-4.9 HB3 GLN 101 - QQG VAL 104 far 0 90 0 - 3.7-4.7 QB ARG 123 - QQG VAL 104 far 0 99 0 - 5.4-7.4 HB3 PRO 126 - QQG VAL 104 far 0 92 0 - 6.8-14.2 HB3 PRO 98 - QQG VAL 104 far 0 78 0 - 7.3-8.3 QB ARG 123 - QQG VAL 404 far 0 99 0 - 9.3-11.4 HB2 GLU 53 - QQG VAL 104 far 0 99 0 - 9.4-11.9 Violated in 0 structures by 0.00 A. Peak 3595 from c13no.peaks (2.10, 0.87, 22.46 ppm; 3.23 A): 3 out of 13 assignments used, quality = 0.96: QB GLN 105 + QQG VAL 104 OK 79 99 83 97 2.9-4.0 1216/1219=51, 2.5/3601=51, 3600=50, 3604/3.2=30...(11) HB2 LEU 118 + QQG VAL 104 OK 77 85 100 91 1.7-2.1 1.8/3593=66, ~3586=23, 3907/3.2=20, ~3941=19...(11) HG2 PRO 109 + QQG VAL 104 OK 25 100 78 32 1.9-4.0 1685/1681=22, 2.3/3597=10, ~3598=2 QB GLU 114 - QQG VAL 104 far 0 96 0 - 4.2-6.2 QB GLN 59 - QQG VAL 404 far 0 99 0 - 4.4-7.1 HG3 PRO 97 - QQG VAL 104 far 0 100 0 - 5.9-7.8 HB2 PRO 112 - QQG VAL 104 far 0 100 0 - 6.4-8.2 HB3 PRO 58 - QQG VAL 104 far 0 65 0 - 6.6-8.6 HB2 GLU 60 - QQG VAL 404 far 0 73 0 - 6.6-8.2 HB3 PRO 58 - QQG VAL 404 far 0 65 0 - 6.7-8.7 QB GLN 59 - QQG VAL 104 far 0 99 0 - 7.5-10.8 HG3 PRO 98 - QQG VAL 104 far 0 100 0 - 8.5-9.5 HB2 GLU 60 - QQG VAL 104 far 0 73 0 - 9.6-11.9 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 6 assignments used, quality = 0.99: HG2 GLN 101 + QQG VAL 104 OK 99 100 100 99 2.6-4.0 3504=76, 656/3501=58, 3324/3591=56, 1.8/4093=46...(12) HG2 GLU 114 - QQG VAL 104 far 0 81 0 - 4.4-6.8 HB2 PRO 58 - QQG VAL 104 far 0 73 0 - 6.4-7.8 HB2 PRO 58 - QQG VAL 404 far 0 73 0 - 7.3-9.0 HG3 GLU 60 - QQG VAL 404 far 0 92 0 - 7.3-9.3 HB2 PRO 98 - QQG VAL 104 far 0 57 0 - 7.5-8.5 Violated in 1 structures by 0.00 A. Peak 3597 from c13no.peaks (3.58, 0.87, 22.46 ppm; 3.62 A): 2 out of 2 assignments used, quality = 0.90: HA GLN 101 + QQG VAL 104 OK 87 87 100 100 1.7-2.7 3501=82, 738/3.2=46, 3500/3591=44, 3.8/3596=40...(15) HD3 PRO 109 + QQG VAL 104 OK 22 83 65 40 2.4-4.5 3671/1681=19, 529/1235=11, 2.3/3595=10, 8.4/3609=4 Violated in 0 structures by 0.00 A. Peak 3598 from c13no.peaks (3.58, 1.97, 32.55 ppm; 4.71 A increased from 4.19 A): 1 out of 3 assignments used, quality = 0.87: HA GLN 101 + HB VAL 104 OK 87 87 100 100 2.0-4.6 3501/1.9=86, 738/728=69, 3500/3589=57, 516/3577=54...(8) HD3 PRO 109 - HB VAL 104 poor 8 83 28 34 4.0-6.4 3597/1.9=19, ~3595=10, 3671/1684=6, 3670/3930=4 HA GLN 101 - HB3 PRO 98 far 0 58 0 - 7.8-8.1 Violated in 1 structures by 0.00 A. Peak 3599 from c13no.peaks (0.91, 2.40, 34.43 ppm; 3.80 A increased from 3.37 A): 2 out of 14 assignments used, quality = 0.72: HB3 LEU 96 + HG2 GLN 101 OK 57 62 93 100 2.0-3.9 ~4090=42, 1.8/4096=35, 3517/3.0=32, 3335/3.8=31...(25) QD1 LEU 93 + QG GLN 105 OK 35 68 55 94 2.3-4.3 1230/2.3=46, 1224/2.3=42, 3273=32, 3279/460=30...(8) QD1 LEU 93 - HG2 GLN 101 far 0 39 0 - 4.6-6.8 QD1 ILE 100 - HG2 GLN 101 far 0 34 0 - 5.3-6.0 QD1 LEU 118 - QG GLN 105 far 0 76 0 - 5.4-6.9 QD1 LEU 118 - HG2 GLN 101 far 0 44 0 - 6.1-7.7 QG2 ILE 100 - HG2 GLN 101 far 0 64 0 - 6.9-7.2 HB3 LEU 96 - QG GLN 105 far 0 97 0 - 7.4-9.3 QD2 LEU 118 - QG GLN 105 far 0 99 0 - 7.7-9.1 QG1 VAL 88 - HG2 GLN 101 far 0 68 0 - 8.4-10.6 QD2 LEU 118 - HG2 GLN 101 far 0 66 0 - 8.5-9.9 QD1 ILE 100 - QG GLN 105 far 0 60 0 - 8.9-10.1 QG2 ILE 100 - QG GLN 105 far 0 98 0 - 9.0-10.1 QG1 VAL 88 - QG GLN 105 far 0 100 0 - 9.6-12.6 Violated in 0 structures by 0.00 A. Peak 3600 from c13no.peaks (0.90, 2.09, 28.70 ppm; 3.42 A): 1 out of 5 assignments used, quality = 0.47: QQG VAL 104 + QB GLN 105 OK 47 60 83 95 2.9-4.0 3.5/1216=52, 4.7=39, 3.2/3604=34, ~3577=23...(11) HB3 LEU 96 - QB GLN 105 far 0 85 0 - 6.1-8.7 QD2 LEU 118 - QB GLN 105 far 0 93 0 - 7.3-8.2 QG2 ILE 100 - QB GLN 105 far 0 100 0 - 7.7-8.8 QD1 ILE 100 - QB GLN 105 far 0 81 0 - 7.9-9.1 Violated in 3 structures by 0.06 A. Peak 3601 from c13no.peaks (0.87, 3.97, 59.38 ppm; 3.55 A): 1 out of 5 assignments used, quality = 0.97: QQG VAL 104 + HA GLN 105 OK 97 100 100 97 2.7-3.2 1219/3.0=59, 4.7=43, 3595/2.5=30, 5.3/460=28...(12) QD1 LEU 122 - HA GLN 105 far 0 100 0 - 5.8-8.3 QD2 LEU 122 - HA GLN 105 far 0 100 0 - 7.2-10.6 QG2 ILE 100 - HA GLN 105 far 0 60 0 - 9.0-10.4 QD1 ILE 100 - HA GLN 105 far 0 98 0 - 9.0-10.3 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 2.7-2.9 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 2.0-2.2 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 = 0.88: H VAL 104 + QB GLN 105 OK 88 89 100 100 4.1-4.5 494/1216=84, 3.2/3600=78, 6.0=41, ~3601=40...(11) Violated in 1 structures by 0.00 A. Peak 3605 from c13no.peaks (8.59, 2.40, 34.43 ppm; 4.11 A increased from 3.65 A): 1 out of 4 assignments used, quality = 0.99: H GLN 105 + QG GLN 105 OK 99 99 100 100 3.1-4.0 1215=97, 1216/2.1=94, 3.0/460=77, 1219/5.3=39...(12) H GLN 105 - HG2 GLN 101 far 0 65 0 - 4.9-6.7 H GLU 60 - HG2 GLN 401 far 0 66 0 - 9.1-11.2 H GLU 60 - HG2 GLN 101 far 0 66 0 - 9.8-12.6 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 5 assignments used, quality = 0.87: QG GLN 105 + QA GLY 106 OK 87 87 100 100 4.1-5.3 5.5=86, 4108/2.5=84, 1215/5.2=58, 460/4.5=58 HG2 GLN 101 - QA GLY 106 far 0 99 0 - 8.8-10.4 HG3 GLU 60 - QA GLY 421 far 0 37 0 - 8.9-12.6 HG2 GLU 114 - QA GLY 106 far 0 99 0 - 9.3-11.2 HG2 GLU 60 - QA GLY 421 far 0 44 0 - 9.9-12.5 Violated in 0 structures by 0.00 A. Peak 3607 from c13no.peaks (1.94, 3.95, 46.37 ppm; 5.20 A increased from 4.90 A): 1 out of 11 assignments used, quality = 0.69: HG LEU 122 + QA GLY 121 OK 69 69 100 100 3.4-5.1 4003=98, 3988/2.5=95, 1318/2.5=75, ~3995=71...(18) HB3 GLU 125 - QA GLY 121 lone 9 69 70 20 2.0-9.4 1337/8.2=19 HB3 ARG 103 - QA GLY 106 poor 8 73 33 35 4.8-6.1 5.2/3609=23, 3567/8.1=15 HB3 ARG 103 - QA GLY 121 far 0 44 0 - 6.1-7.9 HB VAL 104 - QA GLY 106 far 0 71 0 - 6.3-7.0 HG LEU 118 - QA GLY 121 far 0 69 0 - 6.4-8.1 HB VAL 104 - QA GLY 121 far 0 43 0 - 7.2-9.7 HG LEU 122 - QA GLY 106 far 0 99 0 - 7.3-10.8 HG LEU 118 - QA GLY 106 far 0 99 0 - 8.0-9.4 HB3 GLN 101 - QA GLY 106 far 0 97 0 - 8.5-9.4 HB2 LEU 93 - QA GLY 106 far 0 97 0 - 9.1-12.0 Violated in 0 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 = 0.43: HB3 LEU 122 + QA GLY 121 OK 43 48 90 100 5.4-5.6 5.2=100 HB3 LEU 122 - QA GLY 106 far 0 78 0 - 7.1-10.5 HG12 ILE 100 - QA GLY 121 far 0 61 0 - 8.4-10.0 Violated in 10 structures by 0.02 A. Peak 3609 from c13no.peaks (0.88, 3.95, 46.37 ppm; 5.16 A): 3 out of 11 assignments used, quality = 0.98: QQG VAL 104 + QA GLY 106 OK 93 97 95 100 4.9-5.2 1235/2.6=76, 5.9=68, 3601/4.5=67, 1219/5.2=64...(14) QD1 LEU 122 + QA GLY 121 OK 57 62 93 100 4.5-5.3 3995/2.5=92, 5.6=80, ~1324=79, 2.1/4003=76...(17) QD2 LEU 122 + QA GLY 121 OK 36 61 60 100 3.5-5.7 3991/2.5=85, 5.6=80, ~1324=79, 2.1/4003=76...(20) QD2 LEU 122 - QA GLY 106 far 14 93 15 - 4.7-9.5 QG2 ILE 100 - QA GLY 121 poor 12 55 23 - 4.9-6.6 QD1 LEU 122 - QA GLY 106 lone 4 95 28 15 4.8-7.4 726/8.1=7, 452/7.3=4, 3556/3607=3, 1240/506=1 QQG VAL 104 - QA GLY 121 far 0 65 0 - 5.3-6.9 QD1 ILE 100 - QA GLY 121 far 0 70 0 - 6.6-7.6 QG2 ILE 100 - QA GLY 106 far 0 87 0 - 8.4-9.8 QD1 ILE 100 - QA GLY 421 far 0 70 0 - 9.2-10.6 QD1 ILE 100 - QA GLY 106 far 0 100 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 3610 from c13no.peaks (4.74, 3.95, 46.37 ppm; 4.16 A): 0 out of 0 assignments used, quality = 0.00: Peak 3611 from c13no.peaks (7.47, 3.95, 46.37 ppm; 4.30 A): 2 out of 5 assignments used, quality = 1.00: H GLN 107 + QA GLY 106 OK 99 99 100 100 2.7-2.9 2.6=100 HE21 GLN 107 + QA GLY 106 OK 23 87 28 96 2.9-5.4 1.7/503=51, ~1232=43, 506=41, 508/4.4=35...(10) HE21 GLN 107 - QA GLY 121 far 0 55 0 - 6.2-8.1 H GLN 107 - QA GLY 121 far 0 69 0 - 8.9-11.2 H SER 111 - QA GLY 106 far 0 93 0 - 9.4-10.7 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 2.6-2.9 2.5=100 HE21 GLN 101 - QA GLY 106 far 0 63 0 - 7.2-11.5 H LEU 122 - QA GLY 106 far 0 100 0 - 9.2-11.5 Violated in 0 structures by 0.00 A. Peak 3613 from c13no.peaks (7.97, 3.95, 46.37 ppm; 3.65 A): 1 out of 5 assignments used, quality = 0.66: H GLY 121 + QA GLY 121 OK 66 66 100 100 2.2-2.2 2.5=100 H ARG 124 - QA GLY 121 far 5 39 13 - 3.2-7.3 H VAL 104 - QA GLY 106 far 0 98 0 - 5.4-5.9 H VAL 104 - QA GLY 121 far 0 66 0 - 7.4-9.5 H ALA 115 - QA GLY 121 far 0 37 0 - 9.8-11.5 Violated in 0 structures by 0.00 A. Peak 3614 from c13no.peaks (8.40, 3.95, 46.37 ppm; 4.94 A): 1 out of 2 assignments used, quality = 0.66: H ASP 120 + QA GLY 121 OK 66 66 100 100 4.2-4.8 597/2.5=96, 5.1=92, 594/2.5=79, 804/5.3=58...(10) H ALA 55 - QA GLY 421 far 0 70 0 - 5.7-7.9 Violated in 0 structures by 0.00 A. Peak 3615 from c13no.peaks (0.92, 2.30, 29.57 ppm; 3.62 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 118 + QB GLN 107 OK 99 99 100 100 1.7-3.3 3935=99, 3936/2.1=65, 2.1/3933=65, ~3934=39...(14) QD2 LEU 118 + QB GLN 107 OK 75 97 78 100 2.3-4.0 3933=87, 2.1/3935=74, 3934/2.1=64, ~3936=39...(9) QD1 LEU 93 - QB GLN 107 far 0 97 0 - 5.3-7.7 QG2 ILE 100 - QB GLN 107 far 0 71 0 - 7.6-10.0 HB3 LEU 96 - QB GLN 107 far 0 100 0 - 8.4-11.5 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 = 0.54: HD3 PRO 109 + QB GLN 107 OK 54 73 88 83 3.6-5.3 529/3.3=58, 6.6=38, 3670/3935=23, ~3707=18 Violated in 2 structures by 0.04 A. Peak 3617 from c13no.peaks (0.88, 4.33, 55.72 ppm; 3.23 A): 0 out of 11 assignments used, quality = 0.00: QQG VAL 104 + HA ARG 108 far 0 57 0 - 4.0-6.0 QG1 VAL 88 + HA ALA 61 far 0 62 0 - 5.2-8.3 QD1 LEU 122 + HA GLN 107 far 0 96 0 - 5.4-9.3 QQG VAL 104 + HA GLN 107 far 0 98 0 - 5.5-6.5 QD2 LEU 122 + HA GLN 107 far 0 95 0 - 5.7-11.4 QG1 VAL 88 + HA ALA 361 far 0 62 0 - 6.4-8.6 QD1 LEU 122 + HA ARG 108 far 0 54 0 - 7.5-10.3 QD1 ILE 100 + HA ALA 61 far 0 96 0 - 8.3-10.0 QQG VAL 104 + HA ALA 61 far 0 93 0 - 8.6-10.1 QD2 LEU 122 + HA ARG 108 far 0 53 0 - 8.6-12.7 QQG VAL 104 + HA ALA 361 far 0 93 0 - 9.8-11.2 Violated in 20 structures by 1.22 A. Peak 3618 from c13no.peaks (0.92, 2.44, 34.43 ppm; 3.28 A): 2 out of 5 assignments used, quality = 0.96: QD1 LEU 118 + QG GLN 107 OK 84 99 85 100 1.8-3.5 3936=69, 3935/2.1=62, 2.1/3934=54, 1244/2.3=35...(18) QD2 LEU 118 + QG GLN 107 OK 73 97 75 99 1.9-3.8 3934=67, 2.1/3936=55, 3933/2.1=52, ~3935=34...(13) QD1 LEU 93 - QG GLN 107 far 0 97 0 - 6.4-9.3 QG2 ILE 100 - QG GLN 107 far 0 71 0 - 8.1-9.9 HB3 LEU 96 - QG GLN 107 far 0 100 0 - 9.5-11.6 Violated in 1 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 - 6.5-8.3 Violated in 20 structures by 3.16 A. Peak 3620 from c13no.peaks (3.20, 4.32, 55.69 ppm; 4.12 A): 0 out of 0 assignments used, quality = 0.00: Peak 3621 from c13no.peaks (7.47, 2.30, 29.57 ppm; 4.14 A): 2 out of 3 assignments used, quality = 1.00: H GLN 107 + QB GLN 107 OK 100 100 100 100 2.1-2.9 3.3=100 HE21 GLN 107 + QB GLN 107 OK 83 85 98 100 1.8-3.4 3.8=100 H SER 111 - QB GLN 107 far 0 95 0 - 6.8-7.8 Violated in 0 structures by 0.00 A. Peak 3622 from c13no.peaks (7.85, 2.30, 29.57 ppm; 4.68 A): 0 out of 2 assignments used, quality = 0.00: H LEU 118 + QB GLN 107 far 0 89 0 - 5.1-7.2 H GLU 114 + QB GLN 107 far 0 81 0 - 7.7-9.2 Violated in 20 structures by 1.30 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 2.8-2.9 3.0=100 HE21 GLN 107 - HA GLN 107 far 11 85 13 - 2.9-4.8 H GLN 107 - HA ARG 108 far 0 60 0 - 4.2-4.8 HE21 GLN 107 - HA ARG 108 far 0 45 0 - 5.6-7.8 H SER 111 - HA ARG 108 far 0 53 0 - 6.1-6.7 H SER 111 - HA GLN 107 far 0 95 0 - 9.4-10.1 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 = 0.99: HE21 GLN 107 + QG GLN 107 OK 97 97 100 100 2.1-3.4 2.3=100 H GLN 107 + QG GLN 107 OK 61 95 65 99 1.9-4.0 1233/2.1=73, 1232=68, 491/4.5=35, 528/3588=22...(12) H SER 111 - QG GLN 107 far 0 81 0 - 6.3-9.5 Violated in 0 structures by 0.00 A. Peak 3625 from c13no.peaks (7.87, 2.44, 34.43 ppm; 4.13 A): 0 out of 0 assignments used, quality = 0.00: Peak 3626 from c13no.peaks (8.32, 2.44, 34.43 ppm; 4.05 A): 0 out of 0 assignments used, quality = 0.00: Peak 3627 from c13no.peaks (7.66, 2.48, 34.43 ppm; 3.80 A): 1 out of 2 assignments used, quality = 0.99: HE21 GLN 64 + HG3 GLN 64 OK 99 99 100 100 2.1-3.5 3.5=100 H PHE 47 - HG3 GLN 64 far 0 97 0 - 6.3-11.1 Violated in 0 structures by 0.00 A. Peak 3628 from c13no.peaks (7.62, 2.48, 34.43 ppm; 3.72 A): 0 out of 4 assignments used, quality = 0.00: H PHE 47 + HG3 GLN 64 far 0 63 0 - 6.3-11.1 H ALA 95 + HG3 GLN 64 far 0 99 0 - 8.6-10.9 H GLY 57 + HG3 GLN 64 far 0 99 0 - 8.6-12.3 HE21 GLN 59 + HG3 GLN 64 far 0 100 0 - 9.8-13.1 Violated in 20 structures by 3.99 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 - 5.2-7.1 QD1 LEU 122 + QG ARG 108 far 0 92 0 - 8.0-10.8 QD2 LEU 122 + QG ARG 108 far 0 90 0 - 8.7-12.8 Violated in 20 structures by 2.18 A. Peak 3630 from c13no.peaks (3.15, 1.53, 26.01 ppm; 3.69 A): 1 out of 1 assignment used, quality = 1.00: HD3 ARG 108 + QG ARG 108 OK 100 100 100 100 2.1-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 3631 from c13no.peaks (3.27, 1.53, 26.01 ppm; 3.63 A): 1 out of 2 assignments used, quality = 1.00: HD2 ARG 108 + QG ARG 108 OK 100 100 100 100 2.2-2.5 2.5=100 QD ARG 103 - QG ARG 108 far 0 76 0 - 8.4-11.7 Violated in 0 structures by 0.00 A. Peak 3632 from c13no.peaks (3.99, 1.53, 26.01 ppm; 4.24 A): 0 out of 2 assignments used, quality = 0.00: HA GLN 105 + QG ARG 108 far 13 87 15 - 3.1-7.0 HB3 SER 111 + QG ARG 108 far 0 100 0 - 7.5-10.4 Violated in 19 structures by 0.79 A. Peak 3633 from c13no.peaks (4.32, 1.53, 26.01 ppm; 3.89 A): 1 out of 3 assignments used, quality = 1.00: HA ARG 108 + QG ARG 108 OK 100 100 100 100 2.1-2.9 3.4=100 HA GLN 107 - QG ARG 108 far 10 97 10 - 3.7-6.0 HB2 SER 111 - QG ARG 108 far 0 99 0 - 8.8-11.6 Violated in 0 structures by 0.00 A. Peak 3634 from c13no.peaks (0.88, 4.32, 55.46 ppm; 3.72 A): 0 out of 11 assignments used, quality = 0.00: QQG VAL 104 + HA ARG 108 far 0 96 0 - 4.0-6.0 QG1 VAL 88 + HA ALA 61 far 0 49 0 - 5.2-8.3 QD1 LEU 122 + HA GLN 107 far 0 51 0 - 5.4-9.3 QQG VAL 104 + HA GLN 107 far 0 54 0 - 5.5-6.5 QD2 LEU 122 + HA GLN 107 far 0 49 0 - 5.7-11.4 QG1 VAL 88 + HA ALA 361 far 0 49 0 - 6.4-8.6 QD1 LEU 122 + HA ARG 108 far 0 92 0 - 7.5-10.3 QD1 ILE 100 + HA ALA 61 far 0 74 0 - 8.3-10.0 QQG VAL 104 + HA ALA 61 far 0 67 0 - 8.6-10.1 QD2 LEU 122 + HA ARG 108 far 0 90 0 - 8.6-12.7 QQG VAL 104 + HA ALA 361 far 0 67 0 - 9.8-11.2 Violated in 20 structures by 0.74 A. Peak 3635 from c13no.peaks (4.32, 3.27, 43.48 ppm; 3.81 A): 1 out of 3 assignments used, quality = 0.94: HA ARG 108 + HD2 ARG 108 OK 94 100 98 96 2.4-3.8 1273/1.8=66, 3.0/3644=61, 5.1=42, ~3641=37 HA GLN 107 - HD2 ARG 108 far 2 97 3 - 3.0-7.3 HB2 SER 111 - HD2 ARG 108 far 0 99 0 - 9.1-13.7 Violated in 3 structures by 0.01 A. Peak 3636 from c13no.peaks (4.32, 3.15, 43.48 ppm; 4.24 A): 1 out of 3 assignments used, quality = 1.00: HA ARG 108 + HD3 ARG 108 OK 100 100 100 100 2.1-4.1 1273=100, 3635/1.8=87, 3.0/3641=70, ~3644=47 HA GLN 107 - HD3 ARG 108 far 10 97 10 - 3.5-8.1 HB2 SER 111 - HD3 ARG 108 far 0 99 0 - 8.6-13.4 Violated in 0 structures by 0.00 A. Peak 3637 from c13no.peaks (4.00, 3.15, 43.48 ppm; 3.98 A): 0 out of 2 assignments used, quality = 0.00: HA GLN 105 + HD3 ARG 108 far 4 73 5 - 3.7-8.1 HB3 SER 111 + HD3 ARG 108 far 0 100 0 - 7.5-11.7 Violated in 18 structures by 2.35 A. Peak 3638 from c13no.peaks (4.00, 3.27, 43.48 ppm; 3.52 A): 0 out of 2 assignments used, quality = 0.00: HA GLN 105 + HD2 ARG 108 far 0 73 0 - 4.5-8.6 HB3 SER 111 + HD2 ARG 108 far 0 100 0 - 7.8-12.1 Violated in 20 structures by 2.73 A. Peak 3639 from c13no.peaks (0.88, 3.27, 43.48 ppm; 3.21 A): 0 out of 3 assignments used, quality = 0.00: QQG VAL 104 + HD2 ARG 108 far 0 96 0 - 6.0-8.5 QD1 LEU 122 + HD2 ARG 108 far 0 92 0 - 7.6-12.8 QD2 LEU 122 + HD2 ARG 108 far 0 90 0 - 8.0-15.2 Violated in 20 structures by 3.88 A. Peak 3640 from c13no.peaks (0.88, 3.15, 43.48 ppm; 3.70 A): 0 out of 3 assignments used, quality = 0.00: QQG VAL 104 + HD3 ARG 108 far 0 96 0 - 5.4-8.7 QD1 LEU 122 + HD3 ARG 108 far 0 92 0 - 8.8-13.3 QD2 LEU 122 + HD3 ARG 108 far 0 90 0 - 9.1-15.7 Violated in 20 structures by 3.47 A. Peak 3641 from c13no.peaks (3.15, 1.71, 28.93 ppm; 3.76 A): 1 out of 1 assignment used, quality = 0.99: HD3 ARG 108 + HB3 ARG 108 OK 99 100 100 99 2.9-3.7 3.8=94, ~3644=52, 1273/3.0=51, ~3635=35 Violated in 0 structures by 0.00 A. Peak 3642 from c13no.peaks (3.27, 1.71, 28.93 ppm; 3.99 A increased from 3.76 A): 1 out of 2 assignments used, quality = 1.00: HD2 ARG 108 + HB3 ARG 108 OK 100 100 100 100 2.0-4.0 3.8=100 QD ARG 103 - HB3 ARG 108 far 0 76 0 - 9.0-12.8 Violated in 0 structures by 0.00 A. Peak 3643 from c13no.peaks (3.15, 1.76, 28.93 ppm; 3.47 A): 2 out of 3 assignments used, quality = 0.79: HD3 ARG 70 + HG2 ARG 70 OK 64 64 100 100 2.2-3.0 3.0=100 HD3 ARG 108 + HB2 ARG 108 OK 41 100 43 97 2.0-4.2 3.8=73, 1.8/3644=67, 1273/3.0=43, ~3635=29 HD3 ARG 70 - HG2 ARG 370 far 0 64 0 - 3.8-9.1 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 3 assignments used, quality = 0.99: HD2 ARG 108 + HB2 ARG 108 OK 99 100 100 99 2.2-3.6 3.8=85, 3635/3.0=53, ~3641=47, ~1273=31...(6) HB2 PHE 47 - HG2 ARG 70 far 0 79 0 - 7.3-10.5 QD ARG 103 - HB2 ARG 108 far 0 60 0 - 8.4-11.8 Violated in 0 structures by 0.00 A. Peak 3645 from c13no.peaks (0.88, 1.71, 28.93 ppm; 3.80 A): 0 out of 3 assignments used, quality = 0.00: QQG VAL 104 + HB3 ARG 108 far 0 96 0 - 6.1-7.7 QD1 LEU 122 + HB3 ARG 108 far 0 92 0 - 8.6-12.2 QD2 LEU 122 + HB3 ARG 108 far 0 90 0 - 9.3-14.5 Violated in 20 structures by 2.97 A. Peak 3646 from c13no.peaks (0.89, 1.76, 28.93 ppm; 3.66 A): 0 out of 14 assignments used, quality = 0.00: QD2 LEU 86 + HG2 ARG 370 far 4 79 5 - 2.8-5.8 QD2 LEU 86 + HG2 ARG 70 far 0 79 0 - 5.8-8.2 QQG VAL 104 + HB2 ARG 108 far 0 85 0 - 5.8-7.6 QG1 VAL 77 + HG2 ARG 370 far 0 72 0 - 6.0-8.7 QD2 LEU 118 + HB2 ARG 108 far 0 73 0 - 6.4-8.9 QG2 VAL 77 + HG2 ARG 370 far 0 78 0 - 6.4-10.4 QG1 VAL 77 + HG2 ARG 70 far 0 72 0 - 6.6-9.2 QG1 VAL 88 + HG2 ARG 370 far 0 66 0 - 6.8-10.9 QG2 VAL 77 + HG2 ARG 70 far 0 78 0 - 7.0-11.2 QG1 VAL 88 + HG2 ARG 70 far 0 66 0 - 7.6-11.2 QD1 LEU 122 + HB2 ARG 108 far 0 78 0 - 8.4-11.8 QD2 LEU 122 + HB2 ARG 108 far 0 76 0 - 8.8-14.1 Violated in 16 structures by 0.36 A. Peak 3647 from c13no.peaks (4.32, 1.71, 28.93 ppm; 4.36 A): 1 out of 3 assignments used, quality = 1.00: HA ARG 108 + HB3 ARG 108 OK 100 100 100 100 2.4-3.0 3.0=100 HA GLN 107 - HB3 ARG 108 far 12 97 13 - 4.2-5.8 HB2 SER 111 - HB3 ARG 108 far 0 99 0 - 9.4-12.0 Violated in 0 structures by 0.00 A. Peak 3648 from c13no.peaks (4.32, 1.76, 28.93 ppm; 4.26 A): 2 out of 2 assignments used, quality = 1.00: HA ARG 108 + HB2 ARG 108 OK 100 100 100 100 2.4-3.0 3.0=100 HA GLN 107 + HB2 ARG 108 OK 25 97 55 48 4.0-4.8 6.6=27, 8.2/3644=14, 508/8.6=11, 8.2/3643=5 Violated in 0 structures by 0.00 A. Peak 3649 from c13no.peaks (8.01, 1.53, 26.01 ppm; 5.15 A): 1 out of 1 assignment used, quality = 0.99: H ARG 108 + QG ARG 108 OK 99 99 100 100 2.5-4.3 4.2=100 Violated in 0 structures by 0.00 A. Peak 3650 from c13no.peaks (8.35, 1.53, 26.01 ppm; 3.84 A): 0 out of 0 assignments used, quality = 0.00: Peak 3652 from c13no.peaks (8.34, 3.15, 43.48 ppm; 4.42 A): 0 out of 0 assignments used, quality = 0.00: Peak 3653 from c13no.peaks (7.99, 3.15, 43.48 ppm; 4.95 A): 0 out of 1 assignment used, quality = 0.00: H VAL 104 + HD3 ARG 108 far 0 85 0 - 8.8-12.3 Violated in 20 structures by 6.22 A. Peak 3654 from c13no.peaks (7.38, 3.15, 43.48 ppm; 5.17 A): 0 out of 0 assignments used, quality = 0.00: Peak 3655 from c13no.peaks (8.35, 3.27, 43.48 ppm; 4.22 A): 0 out of 0 assignments used, quality = 0.00: Peak 3656 from c13no.peaks (7.99, 3.27, 43.48 ppm; 4.65 A): 0 out of 1 assignment used, quality = 0.00: H VAL 104 + HD2 ARG 108 far 0 85 0 - 8.8-12.2 Violated in 20 structures by 6.41 A. Peak 3657 from c13no.peaks (7.37, 3.27, 43.48 ppm; 4.34 A): 0 out of 1 assignment used, quality = 0.00: H ARG 103 + HD2 ARG 108 far 0 98 0 - 10.0-14.0 Violated in 20 structures by 8.43 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): 0 out of 2 assignments used, quality = 0.00: H ARG 74 + HG2 ARG 370 far 8 79 10 - 4.2-7.2 H ARG 74 + HG2 ARG 70 far 6 79 8 - 3.7-6.8 Violated in 15 structures by 0.62 A. Peak 3660 from c13no.peaks (8.36, 4.32, 55.46 ppm; 3.77 A): 0 out of 1 assignment used, quality = 0.00: H ARG 48 + HA ALA 61 far 0 70 0 - 8.5-10.5 Violated in 20 structures by 5.77 A. Peak 3661 from c13no.peaks (8.02, 4.32, 55.46 ppm; 4.10 A): 2 out of 3 assignments used, quality = 1.00: H ARG 108 + HA ARG 108 OK 100 100 100 100 2.3-2.3 2.9=100 H ARG 108 + HA GLN 107 OK 61 61 100 100 3.1-3.5 3.6=100 H CYS 49 - HA ALA 61 far 0 71 0 - 6.6-8.5 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 3 assignments used, quality = 0.74: H ALA 61 + HA ALA 61 OK 74 74 100 100 2.6-2.9 2.9=100 H GLY 94 - HA ALA 61 far 0 59 0 - 5.8-7.7 H GLY 94 - HA ARG 108 far 0 87 0 - 9.6-12.2 Violated in 0 structures by 0.00 A. Peak 3663 from c13no.peaks (7.29, 4.32, 55.46 ppm; 4.18 A): 1 out of 1 assignment used, quality = 0.74: QE PHE 50 + HA ALA 61 OK 74 74 100 100 1.9-3.6 71=100, ~277=48, 78/3.6=47, ~1666=44...(9) Violated in 0 structures by 0.00 A. Peak 3664 from c13no.peaks (8.12, 4.32, 55.46 ppm; 3.99 A): 1 out of 5 assignments used, quality = 0.74: H LEU 62 + HA ALA 61 OK 74 74 100 100 3.3-3.6 3.6=100 H GLN 64 - HA ALA 61 far 4 74 5 - 4.1-5.5 H LEU 93 - HA ALA 61 far 0 70 0 - 7.5-9.8 H LEU 93 - HA ARG 108 far 0 97 0 - 8.6-10.7 H LEU 62 - HA ALA 361 far 0 74 0 - 9.2-10.7 Violated in 0 structures by 0.00 A. Peak 3665 from c13no.peaks (8.61, 4.32, 55.46 ppm; 5.50 A increased from 4.72 A): 1 out of 2 assignments used, quality = 0.53: H LEU 65 + HA ALA 61 OK 53 63 85 99 4.1-5.9 207=84, 203/5.4=53, 2340/2329=51, 202/7.0=36...(6) H CYS 69 - HA ALA 61 far 0 46 0 - 9.9-11.8 Violated in 2 structures by 0.02 A. Peak 3666 from c13no.peaks (4.46, 3.60, 50.60 ppm; 4.90 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 109 + HD3 PRO 109 OK 100 100 100 100 4.1-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 3667 from c13no.peaks (4.47, 3.66, 50.60 ppm; 4.90 A): 1 out of 1 assignment used, quality = 0.99: HA PRO 109 + HD2 PRO 109 OK 99 99 100 100 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 3668 from c13no.peaks (1.76, 3.60, 50.60 ppm; 3.79 A): 1 out of 3 assignments used, quality = 0.93: HG3 PRO 109 + HD3 PRO 109 OK 93 93 100 100 2.3-2.7 2.3=100 HB2 ARG 108 - HD3 PRO 109 far 0 100 0 - 4.1-4.9 HG3 ARG 103 - HD3 PRO 109 far 0 85 0 - 7.4-12.2 Violated in 0 structures by 0.00 A. Peak 3669 from c13no.peaks (1.77, 3.66, 50.60 ppm; 3.74 A): 1 out of 3 assignments used, quality = 0.81: HG3 PRO 109 + HD2 PRO 109 OK 81 81 100 100 2.3-3.0 2.3=100 HB2 ARG 108 - HD2 PRO 109 far 0 99 0 - 4.7-5.0 HG3 ARG 103 - HD2 PRO 109 far 0 68 0 - 6.4-10.9 Violated in 0 structures by 0.00 A. Peak 3670 from c13no.peaks (0.91, 3.60, 50.60 ppm; 4.44 A increased from 3.74 A): 2 out of 6 assignments used, quality = 0.91: QD1 LEU 118 + HD3 PRO 109 OK 77 83 93 100 3.4-4.5 3675/1.8=93, 3689/3.0=87, 3685/3.0=72, 3924/3.6=50...(14) QD1 LEU 93 + HD3 PRO 109 OK 60 76 83 96 3.0-5.0 3275=66, 2.1/3276=57, ~3266=55, 3681/2.3=27...(6) QD2 LEU 118 - HD3 PRO 109 far 0 100 0 - 5.5-6.8 HB3 LEU 96 - HD3 PRO 109 far 0 99 0 - 8.7-11.4 QG1 VAL 88 - HD3 PRO 109 far 0 100 0 - 9.0-11.6 QG2 ILE 100 - HD3 PRO 109 far 0 96 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 3671 from c13no.peaks (1.41, 3.60, 50.60 ppm; 5.28 A increased from 4.97 A): 1 out of 1 assignment used, quality = 0.97: QB ALA 115 + HD3 PRO 109 OK 97 99 98 100 4.3-5.4 1682/2.3=98, 1683/3.0=92, 1686/1.8=81, 1685/2.3=77...(17) Violated in 2 structures by 0.02 A. Peak 3672 from c13no.peaks (2.11, 3.60, 50.60 ppm; 3.88 A): 1 out of 5 assignments used, quality = 1.00: HG2 PRO 109 + HD3 PRO 109 OK 100 100 100 100 2.3-2.7 2.3=100 QB GLN 105 - HD3 PRO 109 far 0 93 0 - 4.2-5.9 QB GLU 114 - HD3 PRO 109 far 0 100 0 - 5.1-7.2 HB2 LEU 118 - HD3 PRO 109 far 0 96 0 - 6.4-7.6 QB GLN 59 - HD3 PRO 409 far 0 100 0 - 8.2-12.1 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 - 7.4-9.5 HD2 PRO 112 + HD3 PRO 109 far 0 99 0 - 9.1-10.1 Violated in 20 structures by 4.28 A. Peak 3674 from c13no.peaks (1.41, 3.66, 50.60 ppm; 5.34 A increased from 5.02 A): 1 out of 1 assignment used, quality = 0.97: QB ALA 115 + HD2 PRO 109 OK 97 99 98 100 4.3-5.3 1682/2.3=98, 1686=93, 1683/3.0=93, 3671/1.8=83...(17) Violated in 1 structures by 0.01 A. Peak 3675 from c13no.peaks (0.91, 3.66, 50.60 ppm; 3.70 A): 1 out of 6 assignments used, quality = 0.83: QD1 LEU 118 + HD2 PRO 109 OK 83 83 100 100 2.2-3.2 3689/3.0=69, 3940=63, 3685/3.0=52, 3681/2.3=36...(16) QD2 LEU 118 - HD2 PRO 109 far 0 100 0 - 4.1-5.4 QD1 LEU 93 - HD2 PRO 109 far 0 76 0 - 4.2-6.3 HB3 LEU 96 - HD2 PRO 109 far 0 99 0 - 8.8-10.8 QG2 ILE 100 - HD2 PRO 109 far 0 96 0 - 9.2-10.8 QG1 VAL 88 - HD2 PRO 109 far 0 100 0 - 9.7-12.0 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 5 assignments used, quality = 1.00: HG2 PRO 109 + HD2 PRO 109 OK 100 100 100 100 2.3-3.0 2.3=100 QB GLU 114 - HD2 PRO 109 far 0 100 0 - 4.5-6.7 QB GLN 105 - HD2 PRO 109 far 0 93 0 - 5.0-5.9 HB2 LEU 118 - HD2 PRO 109 far 0 96 0 - 5.1-6.1 QB GLN 59 - HD2 PRO 409 far 0 100 0 - 8.0-12.3 Violated in 0 structures by 0.00 A. Peak 3677 from c13no.peaks (3.60, 3.66, 50.60 ppm; 2.93 A): 1 out of 1 assignment used, quality = 1.00: HD3 PRO 109 + HD2 PRO 109 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3678 from c13no.peaks (3.67, 3.60, 50.60 ppm; 2.83 A): 1 out of 1 assignment used, quality = 1.00: HD2 PRO 109 + HD3 PRO 109 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3679 from c13no.peaks (4.14, 3.66, 50.60 ppm; 3.56 A): 0 out of 2 assignments used, quality = 0.00: HA ALA 102 + HD2 PRO 109 far 0 99 0 - 8.0-9.2 HD2 PRO 112 + HD2 PRO 109 far 0 99 0 - 9.7-10.3 Violated in 20 structures by 4.66 A. Peak 3680 from c13no.peaks (2.11, 1.75, 28.28 ppm; 3.26 A): 1 out of 8 assignments used, quality = 1.00: HG2 PRO 109 + HG3 PRO 109 OK 100 100 100 100 1.8-1.8 1.8=100 QB GLU 114 - HG3 PRO 109 far 2 100 3 - 3.3-5.7 HB2 LEU 118 - HG3 PRO 109 far 0 96 0 - 4.0-7.6 QB GLN 105 - HG3 PRO 109 far 0 93 0 - 4.8-7.1 QB GLN 59 - HG3 PRO 409 far 0 100 0 - 6.1-10.2 HB2 PRO 112 - HG3 PRO 109 far 0 97 0 - 8.0-9.4 HB2 GLU 60 - HG3 PRO 409 far 0 89 0 - 8.7-11.9 QB GLU 85 - HG3 PRO 109 far 0 93 0 - 9.0-14.0 Violated in 0 structures by 0.00 A. Peak 3681 from c13no.peaks (0.91, 1.75, 28.28 ppm; 4.17 A increased from 3.51 A): 2 out of 6 assignments used, quality = 0.83: QD1 LEU 118 + HG3 PRO 109 OK 72 83 88 100 1.8-4.4 3689/2.3=91, 3675/2.3=79, 3685/2.3=74, 3884/3887=44...(14) QD1 LEU 93 + HG3 PRO 109 OK 38 76 53 96 2.4-5.0 2.1/3266=82, 3275/2.3=50, ~3276=45, 1265/1262=15 QD2 LEU 118 - HG3 PRO 109 far 10 100 10 - 4.0-6.4 HB3 LEU 96 - HG3 PRO 109 far 0 99 0 - 6.9-10.9 QG1 VAL 88 - HG3 PRO 109 far 0 100 0 - 7.5-10.3 QG2 ILE 100 - HG3 PRO 109 far 0 96 0 - 8.2-11.6 Violated in 0 structures by 0.00 A. Peak 3682 from c13no.peaks (4.47, 1.75, 28.28 ppm; 4.54 A): 1 out of 2 assignments used, quality = 0.99: HA PRO 109 + HG3 PRO 109 OK 99 99 100 100 3.9-4.0 3.8=100 HA ALA 95 - HG3 PRO 109 far 0 65 0 - 9.8-12.0 Violated in 0 structures by 0.00 A. Peak 3683 from c13no.peaks (3.67, 1.75, 28.28 ppm; 3.85 A): 1 out of 1 assignment used, quality = 1.00: HD2 PRO 109 + HG3 PRO 109 OK 100 100 100 100 2.3-3.0 2.3=100 Violated in 0 structures by 0.00 A. Peak 3684 from c13no.peaks (3.60, 1.75, 28.28 ppm; 3.92 A): 1 out of 1 assignment used, quality = 1.00: HD3 PRO 109 + HG3 PRO 109 OK 100 100 100 100 2.3-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 3685 from c13no.peaks (0.90, 1.89, 32.18 ppm; 3.86 A increased from 3.64 A): 1 out of 6 assignments used, quality = 0.62: QD1 LEU 118 + HB3 PRO 109 OK 62 65 95 100 2.7-3.7 3689/1.8=95, 3675/3.0=60, 3924/2.3=40, 3681/2.3=38...(14) QD2 LEU 118 - HB3 PRO 109 far 0 97 0 - 4.1-5.4 QG1 VAL 88 - HB3 PRO 109 far 0 100 0 - 7.9-9.2 HB3 LEU 96 - HB3 PRO 109 far 0 92 0 - 8.5-11.6 QD1 ILE 100 - HB3 PRO 109 far 0 71 0 - 9.2-10.6 QG2 ILE 100 - HB3 PRO 109 far 0 100 0 - 9.7-11.8 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 3 assignments used, quality = 0.92: QB ALA 115 + HB3 PRO 109 OK 92 99 93 100 2.1-3.8 1682/2.3=76, 1683=73, 1685/2.3=62, 2.9/1283=58...(14) HG LEU 62 - HB3 PRO 109 far 0 87 0 - 9.2-12.6 QB ALA 55 - HB3 PRO 409 far 0 78 0 - 9.4-12.9 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 11 assignments used, quality = 0.58: QD1 LEU 118 + HB2 PRO 109 OK 58 65 98 91 1.8-2.5 3685/1.8=41, 3675/3.0=34, 3924/2.3=22, 3681/2.3=20...(14) QD2 LEU 118 - HB2 PRO 109 far 10 97 10 - 2.7-4.3 QG2 ILE 100 - HB3 PRO 126 far 0 97 0 - 4.9-13.3 QD2 LEU 118 - HB3 PRO 126 far 0 94 0 - 6.2-17.7 QD1 ILE 100 - HB3 PRO 126 far 0 66 0 - 7.7-14.8 QD1 LEU 118 - HB3 PRO 126 far 0 61 0 - 8.3-17.3 HB3 LEU 96 - HB2 PRO 109 far 0 92 0 - 8.7-10.8 QG1 VAL 88 - HB2 PRO 109 far 0 100 0 - 8.9-10.5 QD1 ILE 100 - HB2 PRO 109 far 0 71 0 - 9.1-10.5 QG2 ILE 100 - HB3 PRO 426 far 0 97 0 - 9.1-18.3 QG2 ILE 100 - HB2 PRO 109 far 0 100 0 - 9.2-11.1 Violated in 0 structures by 0.00 A. Peak 3690 from c13no.peaks (1.79, 1.99, 32.18 ppm; 3.28 A): 0 out of 5 assignments used, quality = 0.00: HB3 ARG 124 + HB3 PRO 126 far 0 95 0 - 5.5-10.3 HB2 ARG 108 + HB2 PRO 109 far 0 68 0 - 6.3-7.2 HB3 ARG 124 + HB3 PRO 426 far 0 95 0 - 6.7-22.2 HB ILE 100 + HB3 PRO 126 far 0 66 0 - 7.2-16.8 HB ILE 100 + HB2 PRO 109 far 0 71 0 - 9.1-10.9 Violated in 20 structures by 3.18 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 - 7.7-8.6 Violated in 20 structures by 3.19 A. Peak 3692 from c13no.peaks (4.17, 1.99, 32.18 ppm; 3.77 A): 0 out of 6 assignments used, quality = 0.00: HA ARG 103 + HB3 PRO 126 far 0 94 0 - 5.6-18.9 HA GLU 99 + HB3 PRO 126 far 0 76 0 - 6.1-20.2 HA LEU 118 + HB3 PRO 126 far 0 78 0 - 6.3-18.0 HA LEU 118 + HB2 PRO 109 far 0 83 0 - 6.3-7.3 HA ARG 103 + HB2 PRO 109 far 0 97 0 - 9.3-10.5 HA PRO 98 + HB3 PRO 126 far 0 93 0 - 9.7-23.4 Violated in 20 structures by 2.55 A. Peak 3693 from c13no.peaks (8.93, 4.46, 62.99 ppm; 3.71 A increased from 3.30 A): 1 out of 2 assignments used, quality = 0.97: H GLY 110 + HA PRO 109 OK 97 97 100 100 3.6-3.6 3.6=100 H GLU 113 - HA PRO 109 far 0 100 0 - 7.1-9.1 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 2.3-2.9 4.0=100 H GLU 113 - HB3 PRO 109 far 0 98 0 - 5.2-6.8 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 3.6-3.9 4.0=100 H GLU 113 - HB2 PRO 109 far 0 100 0 - 6.4-8.1 Violated in 0 structures by 0.00 A. Peak 3698 from c13no.peaks (7.97, 1.75, 28.28 ppm; 5.50 A increased from 4.92 A): 1 out of 3 assignments used, quality = 0.76: H ALA 115 + HG3 PRO 109 OK 76 78 98 100 4.0-5.4 2.9/1682=96, 3703/2.3=89, 3704/2.3=88, 3.0/3887=84...(18) H VAL 104 - HG3 PRO 109 far 12 100 13 - 5.3-8.6 H GLY 121 - HG3 PRO 109 far 0 100 0 - 9.3-12.7 Violated in 3 structures by 0.01 A. Peak 3699 from c13no.peaks (7.98, 2.10, 28.28 ppm; 4.42 A): 0 out of 6 assignments used, quality = 0.00: H VAL 104 + HG2 PRO 109 far 0 97 0 - 5.1-7.6 H ARG 124 + HG3 PRO 397 far 0 69 0 - 7.4-12.8 H ARG 124 + HG3 PRO 97 far 0 69 0 - 7.5-12.1 H VAL 104 + HG3 PRO 97 far 0 95 0 - 7.8-9.9 H GLY 121 + HG3 PRO 397 far 0 95 0 - 8.9-11.0 H GLY 121 + HG2 PRO 109 far 0 97 0 - 9.6-12.1 Violated in 20 structures by 1.68 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 2.2-2.4 1261=100, 553/2.3=85, 1262/2.3=82, 3702/1.8=80...(12) HE21 GLN 107 - HB3 PRO 109 far 0 65 0 - 5.8-9.1 H GLN 107 - HB3 PRO 109 far 0 100 0 - 6.2-7.6 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 2.9-4.0 1283=89, 3704/1.8=74, 2.9/3686=71, 1286/3685=48...(17) H VAL 104 - HB3 PRO 109 far 0 99 0 - 7.5-9.2 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 5 assignments used, quality = 1.00: H SER 111 + HB2 PRO 109 OK 100 100 100 100 3.9-4.2 1261/1.8=97, 553/2.3=85, 1262/2.3=82, 537/4.0=79...(10) HE21 GLN 107 - HB2 PRO 109 far 2 65 3 - 4.5-7.6 H GLN 107 - HB2 PRO 109 far 0 100 0 - 5.2-6.2 HE21 GLN 107 - HB3 PRO 126 far 0 61 0 - 8.0-20.1 H GLN 107 - HB3 PRO 126 far 0 98 0 - 9.6-21.4 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 2.9-4.0 1283=89, 3704/1.8=74, 2.9/3686=71, 1286/3685=48...(17) H VAL 104 - HB3 PRO 109 far 0 99 0 - 7.5-9.2 Violated in 0 structures by 0.00 A. Peak 3704 from c13no.peaks (7.96, 1.99, 32.18 ppm; 4.59 A increased from 3.67 A): 1 out of 6 assignments used, quality = 0.92: H ALA 115 + HB2 PRO 109 OK 92 95 98 100 3.5-4.7 1283/1.8=87, 1286/3689=61, ~1683=55, ~3686=51...(18) H GLY 128 - HB3 PRO 126 far 6 78 8 - 4.2-6.1 H GLY 121 - HB3 PRO 126 far 0 97 0 - 6.2-15.6 H VAL 104 - HB2 PRO 109 far 0 99 0 - 6.6-8.2 H VAL 104 - HB3 PRO 126 far 0 97 0 - 7.3-18.5 H GLY 121 - HB2 PRO 109 far 0 99 0 - 9.4-10.7 Violated in 3 structures by 0.01 A. Peak 3706 from c13no.peaks (8.02, 3.66, 50.60 ppm; 4.56 A): 1 out of 1 assignment used, quality = 0.98: H ARG 108 + HD2 PRO 109 OK 98 100 100 98 1.6-3.0 4.8=86, 1247/2.3=59, 1251/3675=52, 491/3707=21 Violated in 0 structures by 0.00 A. Peak 3707 from c13no.peaks (7.47, 3.66, 50.60 ppm; 5.50 A): 3 out of 3 assignments used, quality = 1.00: H GLN 107 + HD2 PRO 109 OK 100 100 100 100 2.5-3.8 529/1.8=93, 491/3706=78, ~3616=58, 1233/6.6=50...(7) HE21 GLN 107 + HD2 PRO 109 OK 63 85 88 85 3.6-5.9 7.3/3706=36, 3915/3939=35, 508/6.8=34, 3920/3675=29 H SER 111 + HD2 PRO 109 OK 50 95 53 100 5.3-5.8 1261/3.0=88, 1262/2.3=88, 3702/3.0=77, 553/3.6=76...(9) Violated in 0 structures by 0.00 A. Peak 3708 from c13no.peaks (7.47, 3.60, 50.60 ppm; 5.50 A): 2 out of 3 assignments used, quality = 1.00: H GLN 107 + HD3 PRO 109 OK 100 100 100 100 3.3-4.9 529=97, 491/4.8=75, 3.3/3616=57, 1232/7.2=40...(7) H SER 111 + HD3 PRO 109 OK 92 95 98 100 4.5-5.3 1261/3.0=88, 1262/2.3=88, 3702/3.0=77, 553/3.6=76...(11) HE21 GLN 107 - HD3 PRO 109 far 11 85 13 - 5.0-7.3 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 2.4-3.5 4.8=100 Violated in 0 structures by 0.00 A. Peak 3711 from c13no.peaks (4.46, 3.82, 45.43 ppm; 4.96 A increased from 4.17 A): 1 out of 1 assignment used, quality = 0.97: HA PRO 109 + HA2 GLY 110 OK 97 100 100 97 4.6-4.7 5.2=85, 553/3.5=64, 3.8/3712=32, 3856/3712=15 Violated in 0 structures by 0.00 A. Peak 3712 from c13no.peaks (2.10, 3.82, 45.43 ppm; 5.50 A increased from 5.31 A): 2 out of 8 assignments used, quality = 0.52: HG2 PRO 109 + HA2 GLY 110 OK 39 98 40 100 4.4-6.3 1254/2.9=87, 3.8/3711=69, 6.4=64, ~1256=62 QB GLU 114 + HA2 GLY 110 OK 22 89 25 98 4.7-6.9 3856/3711=57, ~3871=53, ~1252=51, ~1253=48...(7) QB GLU 85 - HA2 GLY 110 far 0 68 0 - 7.0-10.5 QB GLN 105 - HA2 GLY 110 far 0 100 0 - 7.3-10.7 QB GLN 59 - HA2 GLY 410 far 0 95 0 - 7.9-12.5 HB2 LEU 118 - HA2 GLY 110 far 0 73 0 - 9.4-11.1 QB GLU 67 - HA2 GLY 410 far 0 71 0 - 9.5-13.2 HB2 PRO 112 - HA2 GLY 110 far 0 100 0 - 9.6-10.1 Violated in 5 structures by 0.02 A. Peak 3713 from c13no.peaks (0.80, 3.82, 45.43 ppm; 5.50 A increased from 4.69 A): 2 out of 2 assignments used, quality = 0.90: QD2 LEU 93 + HA2 GLY 110 OK 82 100 83 100 3.3-6.4 1258/2.9=80, 1264/3.5=79, 3715/1.8=74, 3266/6.4=51...(8) QD1 LEU 89 + HA2 GLY 110 OK 43 93 53 88 3.8-6.1 3193/5.0=62, 3775/6.6=38, 3753/6.6=37, 3715/1.8=21 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 5 assignments used, quality = 1.00: HB3 PRO 109 + HA2 GLY 110 OK 100 100 100 100 4.4-4.7 5.4=100 QB ALA 61 - HA2 GLY 110 far 0 100 0 - 8.4-14.2 HB3 PRO 112 - HA2 GLY 110 far 0 89 0 - 8.5-9.5 HB3 GLU 113 - HA2 GLY 110 far 0 65 0 - 8.5-11.3 HG LEU 96 - HA2 GLY 110 far 0 89 0 - 9.2-13.9 Violated in 0 structures by 0.00 A. Peak 3715 from c13no.peaks (0.80, 4.28, 45.43 ppm; 4.76 A): 2 out of 2 assignments used, quality = 0.87: QD2 LEU 93 + HA3 GLY 110 OK 83 100 85 98 2.0-5.4 1258/2.9=64, 1264/3.5=64, 3713/1.8=40, 3266/6.4=36...(8) QD1 LEU 89 + HA3 GLY 110 OK 24 93 33 78 3.1-6.7 3193/5.0=47, 3775/6.6=27, 3753/6.6=27, 3713/1.8=21 Violated in 0 structures by 0.00 A. Peak 3716 from c13no.peaks (4.27, 4.28, 45.43 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: HA3 GLY 110 + HA3 GLY 110 OK 99 99 - 100 Peak 3717 from c13no.peaks (7.45, 3.82, 45.43 ppm; 4.25 A): 1 out of 2 assignments used, quality = 0.99: H SER 111 + HA2 GLY 110 OK 99 99 100 100 3.1-3.5 3.5=100 H GLN 107 - HA2 GLY 110 far 0 92 0 - 8.4-9.8 Violated in 0 structures by 0.00 A. Peak 3718 from c13no.peaks (8.92, 3.82, 45.43 ppm; 3.59 A): 1 out of 2 assignments used, quality = 1.00: H GLY 110 + HA2 GLY 110 OK 100 100 100 100 2.8-2.9 2.9=100 H GLU 113 - HA2 GLY 110 far 0 99 0 - 7.5-9.0 Violated in 0 structures by 0.00 A. Peak 3719 from c13no.peaks (7.45, 4.28, 45.43 ppm; 4.24 A): 1 out of 2 assignments used, quality = 0.99: H SER 111 + HA3 GLY 110 OK 99 99 100 100 2.9-3.4 3.5=100 H GLN 107 - HA3 GLY 110 far 0 92 0 - 8.3-9.6 Violated in 0 structures by 0.00 A. Peak 3720 from c13no.peaks (8.93, 4.28, 45.43 ppm; 3.67 A): 1 out of 3 assignments used, quality = 0.96: H GLY 110 + HA3 GLY 110 OK 96 96 100 100 2.3-2.4 2.9=100 H GLU 113 - HA3 GLY 110 far 0 100 0 - 6.9-9.0 H VAL 88 - HA3 GLY 110 far 0 60 0 - 9.4-11.9 Violated in 0 structures by 0.00 A. Peak 3721 from c13no.peaks (4.31, 3.99, 64.83 ppm; 3.30 A): 1 out of 4 assignments used, quality = 1.00: HB2 SER 111 + HB3 SER 111 OK 100 100 100 100 1.8-1.8 1.8=100 HA3 GLY 110 - HB3 SER 111 far 0 60 0 - 4.6-5.5 HA ARG 108 - HB3 SER 111 far 0 99 0 - 8.1-9.1 HB THR 56 - HB3 SER 411 far 0 85 0 - 9.9-14.9 Violated in 0 structures by 0.00 A. Peak 3722 from c13no.peaks (3.84, 3.99, 64.83 ppm; 4.85 A increased from 3.88 A): 1 out of 1 assignment used, quality = 0.68: HA2 GLY 110 + HB3 SER 111 OK 68 76 98 92 3.9-4.9 6.3=47, 5.4/3739=42, 6.6/3733=35, ~559=33...(7) Violated in 3 structures by 0.01 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 3.0=100 Violated in 0 structures by 0.00 A. Peak 3724 from c13no.peaks (7.46, 3.99, 64.83 ppm; 5.04 A): 1 out of 2 assignments used, quality = 1.00: H SER 111 + HB3 SER 111 OK 100 100 100 100 2.4-3.2 3.8=100 H GLN 107 - HB3 SER 111 far 0 99 0 - 9.6-11.8 Violated in 0 structures by 0.00 A. Peak 3725 from c13no.peaks (8.93, 3.99, 64.83 ppm; 4.95 A increased from 4.66 A): 2 out of 3 assignments used, quality = 0.95: H GLU 113 + HB3 SER 111 OK 90 100 90 100 3.3-5.2 550/1.8=94, 549/3733=72, 545/3.0=68, 3816/4.9=42...(10) H GLY 110 + HB3 SER 111 OK 48 96 50 99 4.7-5.7 537/3.8=80, 2.9/3722=69, 4.0/3739=59, 559/3.0=55...(6) H VAL 88 - HB3 SER 111 far 0 60 0 - 8.4-10.1 Violated in 0 structures by 0.00 A. Peak 3726 from c13no.peaks (5.02, 4.31, 64.83 ppm; 3.90 A): 1 out of 1 assignment used, quality = 1.00: HA SER 111 + HB2 SER 111 OK 100 100 100 100 2.2-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 3727 from c13no.peaks (4.00, 4.31, 64.83 ppm; 3.34 A): 1 out of 5 assignments used, quality = 1.00: HB3 SER 111 + HB2 SER 111 OK 100 100 100 100 1.8-1.8 1.8=100 HA PRO 112 - HB2 SER 111 far 0 90 0 - 4.6-5.9 HA GLN 91 - HB2 SER 111 far 0 68 0 - 7.2-10.8 HA PHE 92 - HB2 SER 111 far 0 100 0 - 7.6-9.5 HA GLN 105 - HB2 SER 111 far 0 78 0 - 10.0-12.0 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 = 0.55: HD3 PRO 112 + HB2 SER 111 OK 55 60 93 100 3.1-3.8 1.8/3734=76, 4.9=57, ~3733=53, 3730/3.0=51...(9) HA2 GLY 110 - HB2 SER 111 far 0 90 0 - 4.9-6.1 HA GLU 81 - HB2 SER 111 far 0 100 0 - 9.1-13.1 Violated in 4 structures by 0.04 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 3.0=100 HA3 GLY 110 - HA SER 111 far 0 60 0 - 4.4-4.5 HA ARG 108 - HA SER 111 far 0 99 0 - 8.5-9.3 Violated in 0 structures by 0.00 A. Peak 3730 from c13no.peaks (3.82, 5.02, 55.78 ppm; 3.75 A): 1 out of 5 assignments used, quality = 0.95: HD3 PRO 112 + HA SER 111 OK 95 95 100 100 2.3-2.5 3.8=98, 1.8/3732=77, 2.3/3767=43, 3762/3.0=42...(13) HA2 GLY 110 - HA SER 111 far 0 100 0 - 4.5-4.8 HA GLU 113 - HA SER 111 far 0 81 0 - 6.5-7.3 HA ARG 48 - HA SER 111 far 0 92 0 - 8.8-11.7 HA ARG 66 - HA SER 411 far 0 85 0 - 9.9-13.2 Violated in 0 structures by 0.00 A. Peak 3731 from c13no.peaks (3.99, 5.02, 55.78 ppm; 3.73 A): 1 out of 5 assignments used, quality = 1.00: HB3 SER 111 + HA SER 111 OK 100 100 100 100 2.3-3.0 3.0=100 HA PRO 112 - HA SER 111 far 0 98 0 - 4.4-4.4 HA GLN 91 - HA SER 111 far 0 85 0 - 5.5-8.7 HA PHE 92 - HA SER 111 far 0 100 0 - 5.8-8.2 HA GLN 105 - HA SER 111 far 0 92 0 - 8.5-10.8 Violated in 0 structures by 0.00 A. Peak 3732 from c13no.peaks (4.13, 5.02, 55.78 ppm; 3.61 A): 1 out of 2 assignments used, quality = 1.00: HD2 PRO 112 + HA SER 111 OK 100 100 100 100 2.1-2.7 3.8=88, 1.8/3730=69, 3733/3.0=47, 3734/3.0=47...(12) HA GLN 64 - HA SER 411 far 0 95 0 - 6.7-10.1 Violated in 0 structures by 0.00 A. Peak 3733 from c13no.peaks (4.12, 3.99, 64.83 ppm; 3.97 A): 1 out of 3 assignments used, quality = 0.91: HD2 PRO 112 + HB3 SER 111 OK 91 99 93 100 3.2-3.8 3763/1.8=69, 3732/3.0=63, 4.9=55, ~3728=51...(12) HA GLN 64 - HB3 SER 411 far 0 100 0 - 6.6-9.9 HA ALA 63 - HB3 SER 411 far 0 73 0 - 7.4-9.8 Violated in 3 structures by 0.05 A. Peak 3734 from c13no.peaks (4.14, 4.31, 64.83 ppm; 4.00 A): 1 out of 2 assignments used, quality = 0.99: HD2 PRO 112 + HB2 SER 111 OK 99 99 100 100 1.9-2.8 3763=87, 1.8/3728=75, 3732/3.0=64, 3733/1.8=61...(9) HA GLN 64 - HB2 SER 411 far 0 81 0 - 5.3-8.4 Violated in 0 structures by 0.00 A. Peak 3735 from c13no.peaks (7.46, 4.31, 64.83 ppm; 5.35 A): 1 out of 1 assignment used, quality = 1.00: H SER 111 + HB2 SER 111 OK 100 100 100 100 3.5-4.0 3.8=100 Violated in 0 structures by 0.00 A. Peak 3736 from c13no.peaks (8.93, 4.31, 64.83 ppm; 4.46 A): 1 out of 3 assignments used, quality = 1.00: H GLU 113 + HB2 SER 111 OK 100 100 100 100 2.4-4.3 550=100, 549/3763=58, 545/3.0=57, 3725/1.8=43...(9) H GLY 110 - HB2 SER 111 far 0 96 0 - 5.8-6.4 H VAL 88 - HB2 SER 111 far 0 60 0 - 6.8-8.9 Violated in 1 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): 2 out of 2 assignments used, quality = 0.88: QD1 LEU 89 + HA SER 111 OK 85 92 95 97 2.0-4.1 3193=88, 3775/3732=40, 3753/3.8=38, ~3199=29...(6) QD2 LEU 93 + HA SER 111 OK 21 100 25 83 3.5-5.7 1264/3.0=54, 1258/559=25, 3715/5.0=24, 3713/5.0=17...(6) 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 8 assignments used, quality = 0.62: QB GLU 114 + HB3 SER 111 OK 62 95 100 66 2.1-4.5 ~572=35, 6.3/3725=25, 3856/8.8=20, 3712/6.3=13 HG2 PRO 109 - HB3 SER 111 far 2 100 3 - 5.3-7.6 QB GLU 85 - HB3 SER 111 far 2 78 3 - 5.2-8.5 QB GLN 59 - HB3 SER 411 far 0 98 0 - 5.5-10.2 HB2 PRO 112 - HB3 SER 111 far 0 100 0 - 6.6-7.0 QB GLU 67 - HB3 SER 411 far 0 81 0 - 6.8-10.3 HB2 GLU 60 - HB3 SER 411 far 0 71 0 - 7.1-11.2 HB2 LEU 118 - HB3 SER 111 far 0 83 0 - 8.6-11.0 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 5 assignments used, quality = 0.85: HB3 PRO 109 + HB3 SER 111 OK 85 99 95 90 3.4-5.1 1261/3.8=69, 5.4/3722=41, 3740/1.8=35, 4.0/3725=19 HB3 GLU 113 - HB3 SER 111 far 2 73 3 - 4.7-7.3 HB3 PRO 112 - HB3 SER 111 far 0 93 0 - 6.6-6.9 QB ALA 61 - HB3 SER 111 far 0 100 0 - 9.5-12.8 HG LEU 96 - HB3 SER 111 far 0 83 0 - 9.6-13.1 Violated in 2 structures by 0.01 A. Peak 3740 from c13no.peaks (1.87, 4.31, 64.83 ppm; 5.50 A increased from 5.00 A): 1 out of 5 assignments used, quality = 0.66: HB3 PRO 109 + HB2 SER 111 OK 66 92 80 89 4.6-5.7 1261/3.8=77, 3739/1.8=52 QB ARG 66 - HB2 SER 411 far 0 97 0 - 6.5-9.9 QB ALA 61 - HB2 SER 111 far 0 78 0 - 8.7-12.1 QB ALA 61 - HB2 SER 411 far 0 78 0 - 9.4-11.2 HG LEU 96 - HB2 SER 111 far 0 100 0 - 9.6-13.1 Violated in 5 structures by 0.06 A. Peak 3741 from c13no.peaks (2.27, 3.98, 66.42 ppm; 5.46 A increased from 4.85 A): 2 out of 7 assignments used, quality = 0.93: HG3 GLU 114 + HA PRO 112 OK 92 100 93 99 4.5-5.4 3865/3804=67, 4.9/3803=54, 6.2/3742=54, 3866/3.5=51...(7) HB2 LEU 89 + HA PRO 112 OK 21 100 23 92 4.7-7.8 ~3793=60, 3758/3.6=46, 6.4/3743=43, ~3795=38 HG2 PRO 58 - HA PRO 412 far 0 99 0 - 6.6-8.8 HB VAL 119 - HA PRO 112 far 0 100 0 - 6.9-10.1 HB2 GLN 64 - HA PRO 412 far 0 90 0 - 7.8-10.6 HG2 PRO 58 - HA PRO 112 far 0 99 0 - 8.8-11.5 HG3 GLU 85 - HA PRO 112 far 0 99 0 - 9.4-13.2 Violated in 2 structures by 0.01 A. Peak 3742 from c13no.peaks (1.40, 3.98, 66.42 ppm; 3.56 A): 1 out of 3 assignments used, quality = 0.90: QB ALA 115 + HA PRO 112 OK 90 100 100 91 1.7-3.2 2.9/3804=43, 3.6/3805=32, 1270/3.5=32, 5.7/3803=18...(12) HG LEU 62 - HA PRO 112 far 2 99 3 - 3.6-7.2 HG LEU 62 - HA PRO 412 far 0 99 0 - 6.5-10.2 Violated in 0 structures by 0.00 A. Peak 3743 from c13no.peaks (0.90, 3.98, 66.42 ppm; 4.91 A increased from 4.37 A): 1 out of 9 assignments used, quality = 0.90: QG1 VAL 88 + HA PRO 112 OK 90 100 90 100 3.2-5.4 3796/2.3=92, 3794/2.3=91, 3777/3.8=75, 3789/3.8=66...(11) QD1 LEU 93 - HA PRO 112 far 0 60 0 - 5.2-7.2 QD1 LEU 118 - HA PRO 112 far 0 68 0 - 5.7-7.3 QD2 LEU 118 - HA PRO 112 far 0 98 0 - 7.1-8.3 HB3 LEU 96 - HA PRO 112 far 0 93 0 - 7.8-10.0 QD1 ILE 100 - HA PRO 112 far 0 68 0 - 8.0-9.8 QG1 VAL 88 - HA PRO 412 far 0 100 0 - 8.0-9.7 QD2 LEU 86 - HA PRO 112 far 0 90 0 - 9.1-12.0 QG2 ILE 100 - HA PRO 112 far 0 99 0 - 9.6-11.8 Violated in 3 structures by 0.06 A. Peak 3744 from c13no.peaks (0.75, 3.98, 66.42 ppm; 3.38 A): 0 out of 4 assignments used, quality = 0.00: QD2 LEU 89 + HA PRO 112 far 5 90 5 - 3.1-5.0 QD1 LEU 65 + HA PRO 112 far 0 100 0 - 5.0-7.7 QD1 LEU 65 + HA PRO 412 far 0 100 0 - 6.2-8.6 QD1 LEU 87 + HA PRO 112 far 0 93 0 - 9.6-11.7 Violated in 20 structures by 1.20 A. Peak 3745 from c13no.peaks (0.50, 3.98, 66.42 ppm; 4.75 A increased from 4.48 A): 1 out of 2 assignments used, quality = 0.74: QD1 LEU 62 + HA PRO 112 OK 74 85 88 100 3.3-5.1 3792/2.3=87, 2.1/3746=84, 3791/2.3=82, ~3752=57...(23) QD1 LEU 62 - HA PRO 412 far 0 85 0 - 5.7-7.2 Violated in 3 structures by 0.03 A. Peak 3746 from c13no.peaks (0.28, 3.98, 66.42 ppm; 4.33 A): 1 out of 2 assignments used, quality = 0.40: QD2 LEU 62 + HA PRO 112 OK 40 100 40 100 3.5-6.0 3752/2.3=73, 3751/2.3=71, 2.1/3745=64, ~3792=50...(21) QD2 LEU 62 - HA PRO 412 far 0 100 0 - 6.5-7.6 Violated in 15 structures by 0.63 A. Peak 3747 from c13no.peaks (0.28, 1.82, 28.60 ppm; 5.22 A increased from 4.18 A): 1 out of 2 assignments used, quality = 0.85: QD2 LEU 62 + HG3 PRO 112 OK 85 100 85 100 2.1-5.4 3752/2.3=92, 3751/2.3=91, 3749/1.8=75, 2.1/3748=74...(17) QD2 LEU 62 - HG3 PRO 412 far 0 100 0 - 5.4-6.7 Violated in 1 structures by 0.01 A. Peak 3748 from c13no.peaks (0.50, 1.82, 28.60 ppm; 5.42 A increased from 4.57 A): 1 out of 2 assignments used, quality = 0.76: QD1 LEU 62 + HG3 PRO 112 OK 76 85 90 100 3.1-5.9 3792/2.3=97, 3791/2.3=93, 2.1/3747=82, 3750/1.8=80...(16) QD1 LEU 62 - HG3 PRO 412 far 0 85 0 - 5.6-7.2 Violated in 2 structures by 0.02 A. Peak 3749 from c13no.peaks (0.28, 2.54, 28.60 ppm; 5.50 A increased from 4.88 A): 1 out of 2 assignments used, quality = 0.82: QD2 LEU 62 + HG2 PRO 112 OK 82 100 83 100 2.3-5.8 3752/2.3=96, 3751/2.3=95, 3747/1.8=87, 2.1/3750=81...(16) QD2 LEU 62 - HG2 PRO 412 far 5 100 5 - 5.4-6.6 Violated in 3 structures by 0.03 A. Peak 3750 from c13no.peaks (0.49, 2.54, 28.60 ppm; 5.41 A increased from 5.09 A): 1 out of 2 assignments used, quality = 0.86: QD1 LEU 62 + HG2 PRO 112 OK 86 96 90 100 2.8-5.8 3791/2.3=95, 3792/2.3=95, 3748/1.8=80, 2.1/3749=77...(15) QD1 LEU 62 - HG2 PRO 412 far 0 96 0 - 5.6-7.5 Violated in 2 structures by 0.02 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 1.8-4.2 3752/1.8=80, 2.1/3791=76, 2265=71, 3746/2.3=70...(20) QD2 LEU 62 - HB3 PRO 412 far 0 100 0 - 5.0-6.1 Violated in 0 structures by 0.00 A. Peak 3752 from c13no.peaks (0.28, 2.10, 32.80 ppm; 4.21 A increased from 3.96 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 62 + HB2 PRO 112 OK 100 100 100 100 1.8-4.3 2.1/3792=77, 3751/1.8=74, 3746/2.3=67, ~3791=51...(20) QD2 LEU 62 - HB2 PRO 412 far 0 100 0 - 4.5-5.8 HB3 ARG 44 - HB3 PRO 38 far 0 79 0 - 9.2-11.8 Violated in 3 structures by 0.01 A. Peak 3753 from c13no.peaks (0.79, 3.81, 51.57 ppm; 4.83 A increased from 4.54 A): 1 out of 2 assignments used, quality = 0.65: QD1 LEU 89 + HD3 PRO 112 OK 65 68 95 100 2.7-4.9 3775/1.8=82, 3.1/3758=65, ~3776=59, 3.1/3754=59...(14) QD2 LEU 93 - HD3 PRO 112 poor 20 99 20 - 3.8-6.5 Violated in 2 structures by 0.02 A. Peak 3754 from c13no.peaks (1.34, 3.81, 51.57 ppm; 5.16 A): 1 out of 6 assignments used, quality = 1.00: HB3 LEU 89 + HD3 PRO 112 OK 100 100 100 100 1.9-4.9 1.8/3758=89, 3774/1.8=76, 3.1/3753=72, ~3775=54...(11) HB3 LEU 62 - HD3 PRO 112 far 14 78 18 - 4.3-7.9 HB3 LEU 62 - HD3 PRO 412 far 0 78 0 - 7.0-11.2 HB3 LEU 65 - HD3 PRO 112 far 0 95 0 - 7.1-9.5 HB3 LEU 86 - HD3 PRO 112 far 0 100 0 - 7.4-10.2 HB3 LEU 65 - HD3 PRO 412 far 0 95 0 - 9.6-11.9 Violated in 0 structures by 0.00 A. Peak 3755 from c13no.peaks (1.83, 3.81, 51.57 ppm; 4.39 A): 1 out of 5 assignments used, quality = 1.00: HG3 PRO 112 + HD3 PRO 112 OK 100 100 100 100 2.3-3.0 2.3=100 HG2 GLN 91 - HD3 PRO 112 far 0 97 0 - 4.8-8.9 HG LEU 86 - HD3 PRO 112 far 0 81 0 - 8.0-10.7 HG LEU 87 - HD3 PRO 112 far 0 87 0 - 8.8-10.9 HG LEU 84 - HD3 PRO 112 far 0 99 0 - 9.9-13.2 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 6 assignments used, quality = 0.98: HB3 PRO 112 + HD3 PRO 112 OK 98 98 100 100 3.0-3.0 3.0=100 QB ALA 61 - HD3 PRO 112 far 0 99 0 - 5.9-10.3 HB3 GLU 113 - HD3 PRO 112 far 0 85 0 - 6.2-7.4 HB3 PRO 109 - HD3 PRO 112 far 0 95 0 - 6.4-6.9 HG LEU 96 - HD3 PRO 112 far 0 71 0 - 8.2-11.2 QB ALA 61 - HD3 PRO 412 far 0 99 0 - 8.6-10.4 Violated in 0 structures by 0.00 A. Peak 3757 from c13no.peaks (2.53, 3.81, 51.57 ppm; 4.45 A): 1 out of 3 assignments used, quality = 0.97: HG2 PRO 112 + HD3 PRO 112 OK 97 97 100 100 2.3-3.0 2.3=100 HG2 GLN 59 - HD3 PRO 412 poor 15 73 20 - 4.3-11.2 HB3 CYS 69 - HD3 PRO 112 far 0 87 0 - 9.4-11.1 Violated in 0 structures by 0.00 A. Peak 3758 from c13no.peaks (2.29, 3.81, 51.57 ppm; 4.77 A): 1 out of 5 assignments used, quality = 0.74: HB2 LEU 89 + HD3 PRO 112 OK 74 78 95 100 1.2-5.0 1.8/3754=70, 3.1/3753=63, ~3774=52, ~3775=46...(12) HG3 GLU 114 - HD3 PRO 112 far 0 87 0 - 5.0-7.0 HG3 GLU 85 - HD3 PRO 112 far 0 60 0 - 5.9-9.7 HB2 GLN 64 - HD3 PRO 412 far 0 100 0 - 7.0-10.5 HG2 PRO 58 - HD3 PRO 412 far 0 65 0 - 9.9-12.1 Violated in 2 structures by 0.01 A. Peak 3759 from c13no.peaks (2.05, 3.81, 51.57 ppm; 4.32 A): 0 out of 3 assignments used, quality = 0.00: HB3 PRO 58 + HD3 PRO 412 far 0 73 0 - 8.9-13.7 HG LEU 68 + HD3 PRO 412 far 0 97 0 - 9.2-14.7 HG3 GLN 101 + HD3 PRO 112 far 0 100 0 - 9.5-12.1 Violated in 20 structures by 5.07 A. Peak 3760 from c13no.peaks (3.81, 4.13, 51.57 ppm; 3.62 A): 1 out of 9 assignments used, quality = 1.00: HD3 PRO 112 + HD2 PRO 112 OK 100 100 100 100 1.8-1.8 1.8=100 HA GLU 113 - HD2 PRO 112 far 0 96 0 - 5.4-5.7 HA2 GLY 110 - HD2 PRO 112 far 0 98 0 - 6.6-7.0 HA LEU 62 - HD2 PRO 112 far 0 60 0 - 7.1-9.5 HA ARG 66 - HD2 PRO 412 far 0 97 0 - 8.2-11.2 HA LEU 62 - HD2 PRO 412 far 0 60 0 - 8.5-10.5 HA GLU 81 - HD2 PRO 112 far 0 76 0 - 9.4-12.6 HA ARG 48 - HD2 PRO 112 far 0 73 0 - 9.7-12.3 HA3 GLY 94 - HD2 PRO 112 far 0 78 0 - 10.0-12.2 Violated in 0 structures by 0.00 A. Peak 3761 from c13no.peaks (4.13, 3.81, 51.57 ppm; 3.65 A): 1 out of 2 assignments used, quality = 1.00: HD2 PRO 112 + HD3 PRO 112 OK 100 100 100 100 1.8-1.8 1.8=100 HA GLN 64 - HD3 PRO 412 far 0 93 0 - 5.2-8.5 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 4 assignments used, quality = 0.98: HB2 SER 111 + HD3 PRO 112 OK 98 98 100 100 3.1-3.8 3734/1.8=86, 4.9=77, 3.0/3730=71, ~3733=64...(9) HA3 GLY 110 - HD3 PRO 112 far 0 83 0 - 5.5-6.9 HA ALA 61 - HD3 PRO 112 far 0 90 0 - 9.0-12.8 HA ALA 61 - HD3 PRO 412 far 0 90 0 - 9.1-11.5 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 4 assignments used, quality = 1.00: HB2 SER 111 + HD2 PRO 112 OK 100 100 100 100 1.9-2.8 3734=99, 1.8/3733=80, 3728/1.8=80, 3.0/3732=71...(9) HA3 GLY 110 - HD2 PRO 112 far 0 65 0 - 6.3-7.0 HA ALA 61 - HD2 PRO 412 far 0 98 0 - 8.7-10.9 HB THR 56 - HD2 PRO 412 far 0 89 0 - 9.5-13.4 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 2.3-2.5 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 2.1-2.7 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 4.3-4.7 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 4.2-4.8 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 6 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 93 97 95 100 3.2-3.8 3733=96, 1.8/3734=79, 3.0/3732=70, ~3728=56...(12) HA GLN 59 - HD2 PRO 412 far 0 63 0 - 6.1-10.5 HA PHE 92 - HD2 PRO 112 far 0 98 0 - 6.2-7.9 HA GLN 91 - HD2 PRO 112 far 0 93 0 - 6.7-9.6 HA GLN 59 - HD2 PRO 112 far 0 63 0 - 8.4-12.8 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 7 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 2 97 3 - 4.2-4.8 HA PHE 92 - HD3 PRO 112 far 0 98 0 - 4.5-6.8 HA GLN 91 - HD3 PRO 112 far 0 93 0 - 5.3-7.9 HA GLN 59 - HD3 PRO 412 far 0 63 0 - 5.5-10.5 HA GLN 59 - HD3 PRO 112 far 0 63 0 - 7.3-12.3 HA GLN 105 - HD3 PRO 112 far 0 97 0 - 9.9-12.2 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 2.3-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 3771 from c13no.peaks (2.04, 4.13, 51.57 ppm; 5.03 A increased from 4.47 A): 1 out of 2 assignments used, quality = 0.63: HB2 GLU 113 + HD2 PRO 112 OK 63 65 100 96 4.0-5.0 1268/549=84, 8.0=25, 8.6/3763=20, 8.6/3733=20...(8) HG LEU 68 - HD2 PRO 412 far 0 100 0 - 8.0-13.4 Violated in 1 structures by 0.00 A. Peak 3772 from c13no.peaks (1.83, 4.13, 51.57 ppm; 4.29 A): 1 out of 6 assignments used, quality = 1.00: HG3 PRO 112 + HD2 PRO 112 OK 100 100 100 100 2.3-2.7 2.3=100 HG2 GLN 91 - HD2 PRO 112 far 0 97 0 - 6.3-10.4 HG LEU 86 - HD2 PRO 112 far 0 81 0 - 8.7-11.1 HG LEU 87 - HD2 PRO 112 far 0 87 0 - 9.4-11.4 HG LEU 84 - HD2 PRO 112 far 0 99 0 - 9.6-12.8 HG LEU 87 - HD2 PRO 412 far 0 87 0 - 9.9-14.4 Violated in 0 structures by 0.00 A. Peak 3773 from c13no.peaks (1.90, 4.13, 51.57 ppm; 4.43 A): 1 out of 6 assignments used, quality = 0.98: HB3 PRO 112 + HD2 PRO 112 OK 98 98 100 100 3.9-3.9 3.0=100 HB3 GLU 113 - HD2 PRO 112 far 0 85 0 - 4.7-6.1 HB3 PRO 109 - HD2 PRO 112 far 0 95 0 - 6.1-6.4 QB ALA 61 - HD2 PRO 112 far 0 99 0 - 7.4-11.0 QB ALA 61 - HD2 PRO 412 far 0 99 0 - 8.7-9.9 HG LEU 96 - HD2 PRO 112 far 0 71 0 - 9.2-12.2 Violated in 0 structures by 0.00 A. Peak 3774 from c13no.peaks (1.33, 4.13, 51.57 ppm; 5.30 A): 1 out of 6 assignments used, quality = 1.00: HB3 LEU 89 + HD2 PRO 112 OK 100 100 100 100 3.1-4.8 3754/1.8=82, 3.1/3775=77, ~3758=71, ~3776=56...(8) HB3 LEU 62 - HD2 PRO 112 far 0 92 0 - 5.6-8.6 HB3 LEU 62 - HD2 PRO 412 far 0 92 0 - 7.0-11.5 HB3 LEU 65 - HD2 PRO 112 far 0 83 0 - 8.2-11.0 HB3 LEU 86 - HD2 PRO 112 far 0 98 0 - 8.5-10.7 HB3 LEU 65 - HD2 PRO 412 far 0 83 0 - 9.4-11.9 Violated in 0 structures by 0.00 A. Peak 3775 from c13no.peaks (0.79, 4.13, 51.57 ppm; 4.70 A): 1 out of 2 assignments used, quality = 0.63: QD1 LEU 89 + HD2 PRO 112 OK 63 68 93 100 2.9-4.7 3753/1.8=76, ~3776=56, 3.1/3774=53, 3737/3732=50...(11) QD2 LEU 93 - HD2 PRO 112 far 2 99 3 - 4.8-7.1 Violated in 0 structures by 0.00 A. Peak 3776 from c13no.peaks (0.75, 1.82, 28.60 ppm; 4.18 A increased from 3.34 A): 1 out of 6 assignments used, quality = 0.74: QD2 LEU 89 + HG3 PRO 112 OK 74 90 83 100 1.9-5.1 3793/2.3=71, 3795/2.3=40, ~3775=39, ~3753=38...(14) QD1 LEU 65 - HG3 PRO 112 far 15 100 15 - 3.8-7.3 QD1 LEU 65 - HG3 PRO 412 far 5 100 5 - 4.2-6.6 QD1 LEU 87 - HG3 PRO 112 far 0 93 0 - 6.6-9.5 QD1 LEU 87 - HG3 PRO 412 far 0 93 0 - 7.9-12.3 QD1 LEU 84 - HG3 PRO 112 far 0 93 0 - 8.7-11.6 Violated in 3 structures by 0.10 A. Peak 3777 from c13no.peaks (0.90, 1.82, 28.60 ppm; 3.65 A): 1 out of 6 assignments used, quality = 0.92: QG1 VAL 88 + HG3 PRO 112 OK 92 100 93 100 1.4-3.9 3796/2.3=59, 3794/2.3=58, 3789/1.8=56, 2.1/3778=53...(14) QG1 VAL 88 - HG3 PRO 412 far 0 100 0 - 6.2-8.4 QD1 LEU 93 - HG3 PRO 112 far 0 60 0 - 6.8-9.0 QD2 LEU 86 - HG3 PRO 112 far 0 90 0 - 6.9-9.9 QD1 LEU 118 - HG3 PRO 112 far 0 68 0 - 8.3-10.2 QD2 LEU 118 - HG3 PRO 112 far 0 98 0 - 9.1-10.5 Violated in 2 structures by 0.03 A. Peak 3778 from c13no.peaks (1.12, 1.82, 28.60 ppm; 4.28 A): 1 out of 3 assignments used, quality = 0.52: QG2 VAL 88 + HG3 PRO 112 OK 52 99 53 100 2.9-5.9 2.1/3777=86, ~3789=51, ~3796=49, ~3794=49...(12) QG2 VAL 88 - HG3 PRO 412 far 0 99 0 - 5.1-7.8 QG1 VAL 119 - HG3 PRO 112 far 0 68 0 - 8.2-10.7 Violated in 11 structures by 0.42 A. Peak 3779 from c13no.peaks (1.36, 1.82, 28.60 ppm; 4.13 A): 0 out of 6 assignments used, quality = 0.00: HG LEU 62 + HG3 PRO 112 poor 17 63 28 - 2.7-6.3 HG LEU 62 + HG3 PRO 412 far 0 63 0 - 5.4-9.5 HB3 LEU 65 + HG3 PRO 112 far 0 90 0 - 6.2-10.3 HB3 LEU 93 + HG3 PRO 112 far 0 100 0 - 7.1-9.9 HB3 LEU 65 + HG3 PRO 412 far 0 90 0 - 7.4-9.7 HB3 LEU 86 + HG3 PRO 112 far 0 65 0 - 8.4-11.5 Violated in 14 structures by 0.41 A. Peak 3780 from c13no.peaks (3.81, 1.82, 28.60 ppm; 3.67 A): 1 out of 10 assignments used, quality = 1.00: HD3 PRO 112 + HG3 PRO 112 OK 100 100 100 100 2.3-3.0 2.3=100 HA GLU 113 - HG3 PRO 112 far 0 96 0 - 4.1-5.9 HA LEU 62 - HG3 PRO 112 far 0 60 0 - 4.5-8.0 HA ARG 66 - HG3 PRO 412 far 0 97 0 - 6.0-9.7 HA LEU 62 - HG3 PRO 412 far 0 60 0 - 6.1-8.4 HA ARG 66 - HG3 PRO 112 far 0 97 0 - 7.8-10.6 HA2 GLY 110 - HG3 PRO 112 far 0 98 0 - 8.4-9.3 HA ARG 48 - HG3 PRO 112 far 0 73 0 - 8.8-12.2 HD3 PRO 58 - HG3 PRO 412 far 0 100 0 - 9.2-11.5 HA3 GLY 94 - HG3 PRO 112 far 0 78 0 - 9.6-11.6 Violated in 0 structures by 0.00 A. Peak 3781 from c13no.peaks (4.13, 1.82, 28.60 ppm; 3.87 A): 1 out of 3 assignments used, quality = 1.00: HD2 PRO 112 + HG3 PRO 112 OK 100 100 100 100 2.3-2.7 2.3=100 HA GLN 64 - HG3 PRO 412 far 7 93 8 - 3.5-6.7 HA PHE 50 - HG3 PRO 412 far 0 99 0 - 8.6-12.0 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 10 assignments used, quality = 1.00: HD3 PRO 112 + HG2 PRO 112 OK 100 100 100 100 2.3-3.0 2.3=100 HA GLU 113 - HG2 PRO 112 far 2 96 3 - 4.1-5.8 HA LEU 62 - HG2 PRO 112 far 0 60 0 - 4.7-8.3 HA LEU 62 - HG2 PRO 412 far 0 60 0 - 6.2-8.4 HA ARG 66 - HG2 PRO 412 far 0 97 0 - 6.3-9.6 HA ARG 66 - HG2 PRO 112 far 0 97 0 - 8.6-10.5 HA2 GLY 110 - HG2 PRO 112 far 0 98 0 - 8.8-9.2 HA ARG 48 - HG2 PRO 112 far 0 73 0 - 9.2-12.4 HD3 PRO 58 - HG2 PRO 412 far 0 100 0 - 9.2-11.4 HA3 GLY 94 - HG2 PRO 112 far 0 78 0 - 9.9-12.0 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 3 assignments used, quality = 1.00: HD2 PRO 112 + HG2 PRO 112 OK 100 100 100 100 2.3-2.7 2.3=100 HA GLN 64 - HG2 PRO 412 poor 19 93 20 - 3.3-6.8 HA PHE 50 - HG2 PRO 412 far 0 99 0 - 8.5-12.0 Violated in 0 structures by 0.00 A. Peak 3784 from c13no.peaks (2.10, 2.54, 28.60 ppm; 3.66 A): 1 out of 11 assignments used, quality = 1.00: HB2 PRO 112 + HG2 PRO 112 OK 100 100 100 100 2.3-2.7 2.3=100 QB GLN 59 - HG2 PRO 412 poor 20 99 20 - 3.2-6.7 QB GLU 67 - HG2 PRO 412 far 0 83 0 - 4.8-8.0 HB2 GLU 60 - HG2 PRO 412 far 0 73 0 - 5.0-8.8 QB GLU 85 - HG2 PRO 112 far 0 81 0 - 5.5-8.3 QB GLU 114 - HG2 PRO 112 far 0 96 0 - 5.8-8.2 QB GLN 59 - HG2 PRO 112 far 0 99 0 - 6.8-12.0 HB3 PRO 58 - HG2 PRO 412 far 0 65 0 - 8.1-12.6 HG2 PRO 109 - HG2 PRO 112 far 0 100 0 - 8.6-10.0 HB2 PRO 112 - HG2 PRO 412 far 0 100 0 - 9.3-12.3 HB3 PRO 58 - HG2 PRO 112 far 0 65 0 - 9.7-12.4 Violated in 0 structures by 0.00 A. Peak 3785 from c13no.peaks (1.90, 2.54, 28.60 ppm; 3.43 A): 1 out of 7 assignments used, quality = 0.98: HB3 PRO 112 + HG2 PRO 112 OK 98 98 100 100 2.3-3.0 2.3=100 HB3 GLU 113 - HG2 PRO 112 far 0 85 0 - 4.5-7.0 QB ALA 61 - HG2 PRO 112 far 0 99 0 - 6.7-9.8 QB ALA 61 - HG2 PRO 412 far 0 99 0 - 6.9-8.8 HB3 PRO 109 - HG2 PRO 112 far 0 95 0 - 7.3-8.4 HG LEU 96 - HG2 PRO 112 far 0 71 0 - 8.9-11.7 HB3 PRO 112 - HG2 PRO 412 far 0 98 0 - 9.3-12.2 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 8 assignments used, quality = 1.00: HG3 PRO 112 + HG2 PRO 112 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLN 91 - HG2 PRO 112 far 0 97 0 - 4.6-9.7 HG LEU 87 - HG2 PRO 112 far 0 87 0 - 7.7-10.9 HG2 GLN 91 - HG2 PRO 412 far 0 97 0 - 8.1-10.7 HG LEU 87 - HG2 PRO 412 far 0 87 0 - 8.7-13.2 HG LEU 86 - HG2 PRO 112 far 0 81 0 - 9.6-11.8 HG LEU 84 - HG2 PRO 112 far 0 99 0 - 9.6-12.8 HG3 PRO 112 - HG2 PRO 412 far 0 100 0 - 9.8-13.2 Violated in 0 structures by 0.00 A. Peak 3787 from c13no.peaks (1.36, 2.54, 28.60 ppm; 5.50 A increased from 4.41 A): 1 out of 5 assignments used, quality = 0.64: HB3 LEU 89 + HG2 PRO 112 OK 64 71 90 100 2.8-5.6 3.9/3811=72, ~3758=69, ~3776=66, ~3793=60...(11) HB3 LEU 65 - HG2 PRO 112 far 0 98 0 - 6.4-10.2 HB3 LEU 93 - HG2 PRO 112 far 0 97 0 - 7.4-10.3 HB3 LEU 65 - HG2 PRO 412 far 0 98 0 - 7.5-9.9 HB3 LEU 86 - HG2 PRO 112 far 0 83 0 - 8.2-11.5 Violated in 5 structures by 0.01 A. Peak 3788 from c13no.peaks (1.12, 2.54, 28.60 ppm; 5.50 A increased from 4.99 A): 1 out of 3 assignments used, quality = 0.84: QG2 VAL 88 + HG2 PRO 112 OK 84 99 85 100 4.1-5.9 3778/1.8=99, 2.1/3789=97, ~3777=86, ~3796=76...(10) QG2 VAL 88 - HG2 PRO 412 far 2 99 3 - 5.5-7.5 QG1 VAL 119 - HG2 PRO 112 far 0 68 0 - 8.1-10.1 Violated in 3 structures by 0.03 A. Peak 3789 from c13no.peaks (0.90, 2.54, 28.60 ppm; 4.27 A): 1 out of 6 assignments used, quality = 0.90: QG1 VAL 88 + HG2 PRO 112 OK 90 100 90 100 2.0-4.5 3777/1.8=90, 3796/2.3=77, 3794/2.3=76, ~3778=51...(12) QG1 VAL 88 - HG2 PRO 412 far 0 100 0 - 6.6-8.7 QD2 LEU 86 - HG2 PRO 112 far 0 90 0 - 6.9-9.9 QD1 LEU 93 - HG2 PRO 112 far 0 60 0 - 7.2-9.2 QD1 LEU 118 - HG2 PRO 112 far 0 68 0 - 8.3-10.0 QD2 LEU 118 - HG2 PRO 112 far 0 98 0 - 9.0-10.5 Violated in 2 structures by 0.02 A. Peak 3790 from c13no.peaks (0.77, 2.54, 28.60 ppm; 4.58 A): 0 out of 6 assignments used, quality = 0.00: QD1 LEU 65 + HG2 PRO 412 far 7 92 8 - 3.9-6.9 QD1 LEU 65 + HG2 PRO 112 far 5 92 5 - 3.6-8.2 QD2 LEU 93 + HG2 PRO 112 far 0 60 0 - 5.6-7.9 QD1 LEU 87 + HG2 PRO 112 far 0 60 0 - 7.3-9.6 QD1 LEU 87 + HG2 PRO 412 far 0 60 0 - 7.9-11.9 QD1 LEU 84 + HG2 PRO 112 far 0 60 0 - 9.3-11.5 Violated in 16 structures by 0.37 A. Peak 3791 from c13no.peaks (0.49, 1.91, 32.80 ppm; 4.19 A): 1 out of 2 assignments used, quality = 0.88: QD1 LEU 62 + HB3 PRO 112 OK 88 96 93 100 2.1-4.4 3792/1.8=79, 2.1/3751=69, 3745/2.3=56, ~3752=50...(20) QD1 LEU 62 - HB3 PRO 412 far 0 96 0 - 4.7-6.0 Violated in 1 structures by 0.01 A. Peak 3792 from c13no.peaks (0.50, 2.10, 32.80 ppm; 4.02 A): 1 out of 2 assignments used, quality = 0.83: QD1 LEU 62 + HB2 PRO 112 OK 83 85 98 100 1.6-4.0 3791/1.8=69, 2.1/3752=67, 3745/2.3=53, ~3751=45...(22) QD1 LEU 62 - HB2 PRO 412 far 0 85 0 - 4.6-5.9 Violated in 0 structures by 0.00 A. Peak 3793 from c13no.peaks (0.75, 2.10, 32.80 ppm; 4.08 A): 1 out of 6 assignments used, quality = 0.24: QD2 LEU 89 + HB2 PRO 112 OK 24 90 28 98 3.9-5.8 3776/2.3=66, 3795/1.8=41, ~3775=32, ~3753=31...(12) QD1 LEU 65 - HB2 PRO 412 far 5 100 5 - 3.9-6.5 QD1 LEU 65 - HB2 PRO 112 far 0 100 0 - 4.3-6.7 QD2 LEU 45 - HB3 PRO 38 far 0 57 0 - 5.9-9.7 QD1 LEU 87 - HB2 PRO 112 far 0 93 0 - 8.5-10.5 QD1 LEU 87 - HB2 PRO 412 far 0 93 0 - 9.0-12.5 Violated in 18 structures by 0.61 A. Peak 3794 from c13no.peaks (0.90, 2.10, 32.80 ppm; 3.96 A): 1 out of 8 assignments used, quality = 0.97: QG1 VAL 88 + HB2 PRO 112 OK 97 100 98 100 2.2-3.9 3796/1.8=76, 3777/2.3=74, 3789/2.3=61, 3743/2.3=48...(15) QG1 VAL 88 - HB2 PRO 412 far 0 100 0 - 5.9-7.9 QD1 LEU 93 - HB2 PRO 112 far 0 60 0 - 7.3-9.1 QD1 LEU 118 - HB2 PRO 112 far 0 68 0 - 7.7-9.1 QD2 LEU 86 - HB2 PRO 112 far 0 90 0 - 8.7-11.2 QD2 LEU 118 - HB2 PRO 112 far 0 98 0 - 8.7-9.7 QD1 ILE 100 - HB2 PRO 112 far 0 68 0 - 9.1-10.5 HB3 LEU 96 - HB2 PRO 112 far 0 93 0 - 9.8-11.2 Violated in 1 structures by 0.02 A. Peak 3795 from c13no.peaks (0.75, 1.91, 32.80 ppm; 4.84 A increased from 4.30 A): 2 out of 5 assignments used, quality = 0.92: QD2 LEU 89 + HB3 PRO 112 OK 88 90 98 100 3.4-4.8 3793/1.8=94, 3776/2.3=86, ~3775=46, ~3753=45...(13) QD1 LEU 65 + HB3 PRO 112 OK 34 100 40 85 3.6-6.4 1170/1166=53, 2361/3751=38, 8281/8266=24, 2394/1042=22 QD1 LEU 65 - HB3 PRO 412 far 3 100 3 - 4.9-6.9 QD1 LEU 87 - HB3 PRO 112 far 0 93 0 - 7.9-10.1 QD1 LEU 87 - HB3 PRO 412 far 0 93 0 - 9.0-12.5 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 8 assignments used, quality = 0.97: QG1 VAL 88 + HB3 PRO 112 OK 97 100 98 100 1.7-3.5 3794/1.8=74, 3777/2.3=73, 3789/2.3=60, 150/144=55...(16) QD1 LEU 93 - HB3 PRO 112 far 0 60 0 - 6.0-7.9 QG1 VAL 88 - HB3 PRO 412 far 0 100 0 - 6.4-8.1 QD2 LEU 86 - HB3 PRO 112 far 0 90 0 - 7.6-10.7 QD1 LEU 118 - HB3 PRO 112 far 0 68 0 - 7.7-9.2 HB3 LEU 96 - HB3 PRO 112 far 0 93 0 - 8.9-11.4 QD1 ILE 100 - HB3 PRO 112 far 0 68 0 - 8.9-11.0 QD2 LEU 118 - HB3 PRO 112 far 0 98 0 - 9.0-10.1 Violated in 1 structures by 0.01 A. Peak 3797 from c13no.peaks (1.83, 2.10, 32.80 ppm; 3.26 A): 1 out of 6 assignments used, quality = 1.00: HG3 PRO 112 + HB2 PRO 112 OK 100 100 100 100 2.3-2.7 2.3=100 HG2 GLN 91 - HB2 PRO 112 far 0 97 0 - 5.6-8.3 HG2 GLN 91 - HB2 PRO 412 far 0 97 0 - 7.7-10.1 HG3 PRO 112 - HB2 PRO 412 far 0 100 0 - 9.2-11.9 HG LEU 87 - HB2 PRO 112 far 0 87 0 - 9.5-12.3 HG LEU 87 - HB2 PRO 412 far 0 87 0 - 9.6-14.1 Violated in 0 structures by 0.00 A. Peak 3798 from c13no.peaks (1.91, 2.10, 32.80 ppm; 2.97 A): 1 out of 9 assignments used, quality = 1.00: HB3 PRO 112 + HB2 PRO 112 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 113 - HB2 PRO 112 far 0 100 0 - 4.5-6.1 QB ALA 61 - HB2 PRO 412 far 0 83 0 - 5.5-7.3 QB ALA 61 - HB2 PRO 112 far 0 83 0 - 5.9-7.9 HB2 LEU 93 - HB2 PRO 112 far 0 89 0 - 6.7-8.2 HB3 PRO 109 - HB2 PRO 112 far 0 65 0 - 7.5-8.1 HG LEU 118 - HB2 PRO 112 far 0 81 0 - 8.4-9.8 HB3 PRO 112 - HB2 PRO 412 far 0 100 0 - 8.5-10.9 QB ARG 46 - HB3 PRO 38 far 0 80 0 - 9.0-10.9 Violated in 0 structures by 0.00 A. Peak 3799 from c13no.peaks (4.13, 1.91, 32.80 ppm; 4.41 A): 1 out of 2 assignments used, quality = 1.00: HD2 PRO 112 + HB3 PRO 112 OK 100 100 100 100 3.9-3.9 3.0=100 HA GLN 64 - HB3 PRO 412 far 0 93 0 - 5.7-8.5 Violated in 0 structures by 0.00 A. Peak 3800 from c13no.peaks (3.81, 1.91, 32.80 ppm; 4.26 A): 1 out of 10 assignments used, quality = 1.00: HD3 PRO 112 + HB3 PRO 112 OK 100 100 100 100 3.0-3.0 3.0=100 HA LEU 62 - HB3 PRO 112 far 0 60 0 - 4.4-5.8 HA GLU 113 - HB3 PRO 112 far 0 96 0 - 5.4-5.6 HA LEU 62 - HB3 PRO 412 far 0 60 0 - 6.4-8.5 HA ARG 66 - HB3 PRO 412 far 0 97 0 - 7.5-11.3 HD3 PRO 58 - HB3 PRO 412 far 0 100 0 - 7.5-10.1 HA ARG 66 - HB3 PRO 112 far 0 97 0 - 7.9-10.5 HA3 GLY 94 - HB3 PRO 112 far 0 78 0 - 7.9-9.3 HA ARG 48 - HB3 PRO 112 far 0 73 0 - 8.4-9.9 HA2 GLY 110 - HB3 PRO 112 far 0 98 0 - 8.5-9.5 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 10 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 76 96 83 96 3.8-4.1 4.9=52, 3.6/3807=32, ~3812=29, ~549=27...(12) HA LEU 62 - HB2 PRO 112 far 0 60 0 - 5.1-7.1 HA LEU 62 - HB2 PRO 412 far 0 60 0 - 5.4-7.4 HD3 PRO 58 - HB2 PRO 412 far 0 100 0 - 7.2-8.9 HA ARG 66 - HB2 PRO 412 far 0 97 0 - 7.4-10.5 HA ARG 66 - HB2 PRO 112 far 0 97 0 - 8.7-11.0 HA3 GLY 94 - HB2 PRO 112 far 0 78 0 - 9.3-10.2 HA2 GLY 110 - HB2 PRO 112 far 0 98 0 - 9.6-10.1 HA ARG 48 - HB2 PRO 112 far 0 73 0 - 9.9-11.6 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 3 assignments used, quality = 1.00: HD2 PRO 112 + HB2 PRO 112 OK 100 100 100 100 4.0-4.0 3.0=100 HA GLN 64 - HB2 PRO 412 far 0 93 0 - 5.3-7.4 HA PHE 50 - HB2 PRO 412 far 0 99 0 - 8.3-11.0 Violated in 0 structures by 0.00 A. Peak 3803 from c13no.peaks (7.82, 3.98, 66.42 ppm; 5.20 A): 1 out of 4 assignments used, quality = 0.96: H GLU 114 + HA PRO 112 OK 96 96 100 100 3.9-5.2 535/3.5=85, 534/3804=76, 5.7/3742=55, 3807/2.3=51...(13) H ALA 61 - HA PRO 412 far 2 63 3 - 5.0-8.9 H LEU 118 - HA PRO 112 far 0 90 0 - 6.7-8.7 H ALA 61 - HA PRO 112 far 0 63 0 - 7.8-10.4 Violated in 1 structures by 0.00 A. Peak 3804 from c13no.peaks (7.96, 3.98, 66.42 ppm; 4.33 A): 1 out of 2 assignments used, quality = 0.97: H ALA 115 + HA PRO 112 OK 97 98 100 99 2.9-4.0 2.9/3742=77, 564/3.5=57, 565/3805=45, 534/3803=44...(11) H VAL 104 - HA PRO 112 far 0 97 0 - 9.5-11.4 Violated in 1 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): 1 out of 2 assignments used, quality = 0.78: H ALA 116 + HA PRO 112 OK 78 81 98 99 2.7-4.7 3.6/3742=77, 565/3804=60, 544/3.5=46, 978/3745=32...(12) H LEU 89 - HA PRO 112 far 8 85 10 - 4.0-7.6 Violated in 0 structures by 0.00 A. Peak 3807 from c13no.peaks (7.83, 2.10, 32.80 ppm; 5.50 A increased from 5.29 A): 1 out of 3 assignments used, quality = 0.70: H GLU 114 + HB2 PRO 112 OK 70 99 70 100 4.7-5.9 535/3.7=92, 3803/2.3=60, 1279/3793=59, 6.8=54...(12) H ALA 43 - HB3 PRO 38 far 1 59 3 - 5.4-6.5 H LEU 118 - HB2 PRO 112 far 0 100 0 - 8.3-10.1 Violated in 5 structures by 0.09 A. Peak 3808 from c13no.peaks (8.94, 1.91, 32.80 ppm; 4.43 A): 1 out of 3 assignments used, quality = 0.86: H GLU 113 + HB3 PRO 112 OK 86 93 93 100 3.6-4.2 3.7=100 H VAL 88 - HB3 PRO 112 far 0 89 0 - 4.6-7.3 H GLY 110 - HB3 PRO 112 far 0 73 0 - 8.0-8.8 Violated in 3 structures by 0.03 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 3.1-3.6 3.5=100 H GLY 110 - HA PRO 112 far 0 73 0 - 6.4-7.1 H VAL 88 - HA PRO 112 far 0 89 0 - 6.7-9.1 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 4 assignments used, quality = 0.93: H GLU 113 + HB2 PRO 112 OK 93 93 100 100 2.4-3.4 3.7=100 H VAL 88 - HB2 PRO 112 far 0 89 0 - 5.5-7.9 H GLY 110 - HB2 PRO 112 far 0 73 0 - 8.9-9.5 H VAL 88 - HB2 PRO 412 far 0 89 0 - 9.8-12.1 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 5 assignments used, quality = 0.92: H LEU 89 + HG2 PRO 112 OK 92 100 93 100 2.8-4.9 3813/1.8=76, 470/2.3=75, 4.1/3789=57, 1129=56...(7) H ALA 116 - HG2 PRO 112 far 0 100 0 - 5.8-7.5 H GLN 59 - HG2 PRO 412 far 0 85 0 - 6.7-9.8 H LEU 68 - HG2 PRO 412 far 0 100 0 - 6.9-9.6 H GLN 59 - HG2 PRO 112 far 0 85 0 - 9.8-12.2 Violated in 3 structures by 0.02 A. Peak 3812 from c13no.peaks (8.94, 2.54, 28.60 ppm; 4.71 A): 1 out of 4 assignments used, quality = 0.93: H GLU 113 + HG2 PRO 112 OK 93 93 100 100 1.7-3.7 549/2.3=84, 5.0=83, 3816/2.3=65, 3814/1.8=55...(14) H VAL 88 - HG2 PRO 112 far 4 89 5 - 4.0-6.6 H GLY 110 - HG2 PRO 112 far 0 73 0 - 8.7-9.3 H VAL 88 - HG2 PRO 412 far 0 89 0 - 9.8-12.3 Violated in 0 structures by 0.00 A. Peak 3813 from c13no.peaks (8.52, 1.82, 28.60 ppm; 4.67 A): 1 out of 5 assignments used, quality = 0.85: H LEU 89 + HG3 PRO 112 OK 85 97 88 100 2.0-5.0 3811/1.8=75, 4.1/3777=65, 470/2.3=63, 4.1/3778=57...(8) H ALA 116 - HG3 PRO 112 far 0 96 0 - 5.8-7.7 H LEU 68 - HG3 PRO 412 far 0 100 0 - 6.8-9.9 H GLN 59 - HG3 PRO 412 far 0 63 0 - 6.9-10.2 H GLN 59 - HG3 PRO 112 far 0 63 0 - 9.5-12.4 Violated in 3 structures by 0.03 A. Peak 3814 from c13no.peaks (8.94, 1.82, 28.60 ppm; 4.68 A): 2 out of 4 assignments used, quality = 0.92: H GLU 113 + HG3 PRO 112 OK 86 93 93 100 1.7-3.9 549/2.3=84, 5.0=82, 3812/1.8=78, 3816/2.3=64...(14) H VAL 88 + HG3 PRO 112 OK 39 89 45 97 3.7-6.6 4.0/3777=68, 4.0/3778=59, 365/3813=51, 2316/3747=41...(6) H GLY 110 - HG3 PRO 112 far 0 73 0 - 8.7-9.3 H VAL 88 - HG3 PRO 412 far 0 89 0 - 9.4-12.3 Violated in 0 structures by 0.00 A. Peak 3815 from c13no.peaks (8.94, 4.13, 51.57 ppm; 4.91 A): 1 out of 3 assignments used, quality = 0.93: H GLU 113 + HD2 PRO 112 OK 93 93 100 100 2.6-3.1 549=92, 3812/2.3=78, 3816/1.8=76, 550/3734=60...(13) H VAL 88 - HD2 PRO 112 far 2 89 3 - 5.0-6.7 H GLY 110 - HD2 PRO 112 far 0 73 0 - 7.0-7.4 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 3.8-4.0 549/1.8=93, 3812/2.3=82, 5.6=75, 545/3.8=59...(13) H VAL 88 - HD3 PRO 112 far 13 89 15 - 4.3-6.3 H GLY 110 - HD3 PRO 112 far 0 73 0 - 6.5-7.3 Violated in 0 structures by 0.00 A. Peak 3817 from c13no.peaks (7.84, 2.46, 37.66 ppm; 4.89 A increased from 4.34 A): 1 out of 3 assignments used, quality = 0.83: H GLU 114 + HG2 GLU 113 OK 83 93 90 99 3.3-4.9 4.9=99 H LEU 118 - HG2 GLU 113 far 0 97 0 - 7.0-9.9 H GLU 85 - HG2 GLU 113 far 0 60 0 - 8.7-12.3 Violated in 6 structures by 0.05 A. Peak 3818 from c13no.peaks (8.94, 2.46, 37.66 ppm; 4.11 A): 1 out of 3 assignments used, quality = 0.86: H GLU 113 + HG2 GLU 113 OK 86 93 93 100 1.5-4.2 1266=86, 1267/1.8=77, 1268/3.0=72, 2.9/1429=68...(16) H VAL 88 - HG2 GLU 113 far 0 89 0 - 6.7-9.3 H GLY 110 - HG2 GLU 113 far 0 73 0 - 8.9-11.3 Violated in 2 structures by 0.01 A. Peak 3819 from c13no.peaks (7.84, 2.22, 37.66 ppm; 5.23 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 3.6-5.0 4.9=100 H LEU 118 - HG3 GLU 113 far 0 97 0 - 6.8-10.0 H GLU 85 - HG3 GLU 113 far 0 60 0 - 9.1-14.0 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 3 assignments used, quality = 0.92: H GLU 113 + HG3 GLU 113 OK 92 100 93 100 1.4-4.5 1267=100, 1266/1.8=84, 1268/3.0=78, 2.9/1431=75...(15) H VAL 88 - HG3 GLU 113 far 0 68 0 - 6.9-10.9 H GLY 110 - HG3 GLU 113 far 0 92 0 - 9.0-11.5 Violated in 1 structures by 0.02 A. Peak 3821 from c13no.peaks (8.94, 3.80, 61.11 ppm; 3.70 A): 1 out of 6 assignments used, quality = 0.93: H GLU 113 + HA GLU 113 OK 93 93 100 100 2.7-2.9 2.9=100 H VAL 88 - HA ARG 366 far 0 46 0 - 3.9-6.7 H VAL 88 - HA ARG 66 far 0 46 0 - 4.4-5.9 H GLU 113 - HA ARG 366 far 0 49 0 - 8.9-11.5 H GLY 110 - HA GLU 113 far 0 73 0 - 9.0-10.2 H VAL 88 - HA GLU 113 far 0 89 0 - 9.3-10.7 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 3 assignments used, quality = 0.99: H GLU 114 + HA GLU 113 OK 99 99 100 100 3.5-3.6 3.6=100 H LEU 118 - HA GLU 113 far 0 100 0 - 6.4-7.4 HE21 GLN 71 - HA ARG 66 far 0 29 0 - 6.9-8.3 Violated in 0 structures by 0.00 A. Peak 3823 from c13no.peaks (7.39, 3.80, 61.11 ppm; 4.44 A): 2 out of 9 assignments used, quality = 0.67: H GLU 67 + HA ARG 66 OK 56 56 100 100 3.4-3.6 3.6=100 QE PHE 47 + HA ARG 66 OK 25 34 78 96 2.5-5.3 3164/3844=51, 2.2/103=30, 311/2541=27, 2383/6.1=25...(12) HH2 TRP 72 - HA ARG 66 far 7 57 13 - 4.0-6.1 HZ2 TRP 72 - HA ARG 66 far 0 28 0 - 5.0-8.1 HH2 TRP 72 - HA ARG 366 far 0 57 0 - 6.4-8.7 QE PHE 47 - HA ARG 366 far 0 34 0 - 6.8-9.3 H GLU 67 - HA ARG 366 far 0 56 0 - 7.2-8.8 HZ2 TRP 72 - HA ARG 366 far 0 28 0 - 8.3-11.0 H GLU 67 - HA GLU 413 far 0 99 0 - 8.5-10.7 Violated in 0 structures by 0.00 A. Peak 3824 from c13no.peaks (8.53, 3.80, 61.11 ppm; 4.60 A increased from 4.09 A): 2 out of 7 assignments used, quality = 0.84: H ALA 116 + HA GLU 113 OK 74 81 93 99 3.3-4.7 2.9/3842=78, 565/567=51, 544/2.9=48, 3805/5.3=38...(12) H LEU 68 + HA ARG 66 OK 37 49 75 99 3.8-5.0 217/3.6=75, 959/8158=38, 6.5=36, 973/5.3=33...(13) H LEU 89 - HA ARG 366 far 1 43 3 - 4.6-7.9 H LEU 89 - HA ARG 66 far 0 43 0 - 6.2-7.6 H LEU 89 - HA GLU 113 far 0 85 0 - 7.2-9.2 H LEU 68 - HA ARG 366 far 0 49 0 - 9.1-10.9 H LEU 68 - HA GLU 413 far 0 93 0 - 9.5-12.0 Violated in 0 structures by 0.00 A. Peak 3825 from c13no.peaks (8.68, 3.80, 61.11 ppm; 3.77 A): 1 out of 3 assignments used, quality = 0.54: H ARG 66 + HA ARG 66 OK 54 54 100 100 2.6-2.9 3.0=100 H ARG 66 - HA ARG 366 far 0 54 0 - 6.0-7.8 H ARG 66 - HA GLU 413 far 0 98 0 - 7.7-9.9 Violated in 0 structures by 0.00 A. Peak 3826 from c13no.peaks (7.85, 1.92, 29.02 ppm; 4.02 A increased from 3.79 A): 1 out of 7 assignments used, quality = 0.72: H GLU 114 + HB3 GLU 113 OK 72 76 95 100 2.2-4.1 4.2=86, 2922/1.8=85, 536/3827=46, 3817/3.0=43...(11) H GLN 82 - HB3 GLU 81 poor 14 47 30 - 3.9-4.4 H GLU 85 - HB3 GLU 81 far 0 33 0 - 4.1-7.0 HE21 GLN 71 - HB3 GLU 381 far 0 43 0 - 5.5-8.1 H LEU 118 - HB3 GLU 113 far 0 85 0 - 6.9-8.8 H GLN 82 - HB2 ARG 74 far 0 75 0 - 9.4-11.4 H GLU 85 - HB2 ARG 74 far 0 56 0 - 9.9-12.0 Violated in 3 structures by 0.02 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 2.8-3.6 1268/1.8=88, 4.0=82, 1266/3.0=56, 1267/3.0=55...(19) H GLY 110 - HB3 GLU 113 far 0 92 0 - 8.5-11.0 H VAL 88 - HB3 GLU 113 far 0 68 0 - 9.0-11.2 H VAL 88 - HB3 GLU 81 far 0 26 0 - 9.6-12.9 Violated in 1 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 = 0.92: H GLU 114 + HB2 GLU 113 OK 92 93 100 98 2.0-3.4 4.2=65, 3826/1.8=61, 535/4.0=43, 3817/3.0=36...(14) H GLN 82 - HB2 GLU 81 far 8 65 13 - 3.2-4.2 H GLU 85 - HB2 GLU 81 far 1 33 3 - 3.2-6.4 HE21 GLN 71 - HB2 GLU 381 far 0 49 0 - 6.7-9.3 H LEU 118 - HB2 GLU 113 far 0 97 0 - 7.4-8.7 H GLU 85 - HB2 GLU 113 far 0 60 0 - 9.8-12.9 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 4 assignments used, quality = 0.93: H GLU 113 + HB2 GLU 113 OK 93 93 100 100 2.1-3.1 4.0=83, 3827/1.8=71, 1266/3.0=53, 1267/3.0=52...(19) H VAL 88 - HB2 GLU 113 far 0 89 0 - 8.1-10.8 H GLY 110 - HB2 GLU 113 far 0 73 0 - 8.3-9.7 H VAL 88 - HB2 GLU 81 far 0 53 0 - 8.6-12.3 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 3 assignments used, quality = 0.39: H GLU 81 + HB3 GLU 81 OK 39 39 100 100 2.4-2.7 4.0=96, 1050/1.8=75, 1051/2.9=59, 1052/2.9=58...(11) H ARG 66 - HB3 GLU 413 far 0 89 0 - 6.4-10.8 H ARG 66 - HB3 GLU 381 far 0 37 0 - 9.8-13.3 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 3.6-3.6 4.0=95, 3830/1.8=72, 1051/2.9=49, 1052/2.9=48...(10) H ARG 66 - HB2 GLU 413 far 0 98 0 - 7.1-10.2 H ARG 66 - HB2 GLU 381 far 0 63 0 - 9.4-13.2 Violated in 0 structures by 0.00 A. Peak 3832 from c13no.peaks (0.49, 2.46, 37.66 ppm; 4.95 A): 1 out of 2 assignments used, quality = 0.26: QD1 LEU 62 + HG2 GLU 113 OK 26 99 28 98 4.5-6.7 2.1/3833=72, 2307/3818=48, 3791/7.0=32, 3792/7.0=30...(8) QD1 LEU 62 - HG2 GLU 413 far 0 99 0 - 5.8-8.4 Violated in 15 structures by 0.77 A. Peak 3833 from c13no.peaks (0.29, 2.46, 37.66 ppm; 5.18 A): 1 out of 2 assignments used, quality = 0.22: QD2 LEU 62 + HG2 GLU 113 OK 22 100 23 98 4.3-7.2 2.1/3832=82, 3752/7.0=35, 3751/7.0=34, 3746/7.3=32...(8) QD2 LEU 62 - HG2 GLU 413 far 0 100 0 - 6.3-8.6 Violated in 18 structures by 0.83 A. Peak 3834 from c13no.peaks (0.30, 2.22, 37.66 ppm; 4.95 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 62 + HG3 GLU 113 far 7 95 8 - 4.8-7.8 QD2 LEU 62 + HG3 GLU 413 far 0 95 0 - 6.2-8.9 Violated in 19 structures by 0.92 A. Peak 3835 from c13no.peaks (0.50, 2.22, 37.66 ppm; 4.54 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 62 + HG3 GLU 113 far 0 89 0 - 4.9-7.0 QD1 LEU 62 + HG3 GLU 413 far 0 89 0 - 6.2-8.7 Violated in 20 structures by 1.11 A. Peak 3836 from c13no.peaks (0.29, 3.80, 61.11 ppm; 4.24 A): 0 out of 7 assignments used, quality = 0.00: QD2 LEU 62 + HA GLU 113 far 0 100 0 - 4.7-7.3 QD2 LEU 62 + HA ARG 66 far 0 57 0 - 4.8-7.6 QD2 LEU 62 + HA ARG 366 far 0 57 0 - 4.8-9.3 QD1 LEU 73 + HA ARG 66 far 0 54 0 - 5.7-7.6 QD1 LEU 73 + HA ARG 366 far 0 54 0 - 6.1-7.5 QD2 LEU 62 + HA GLU 413 far 0 100 0 - 6.3-7.9 HB3 ARG 44 + HA ARG 66 far 0 57 0 - 8.7-12.2 Violated in 20 structures by 0.41 A. Peak 3837 from c13no.peaks (0.49, 3.80, 61.11 ppm; 3.95 A): 0 out of 6 assignments used, quality = 0.00: QD1 LEU 62 + HA GLU 113 far 2 99 3 - 3.8-6.1 QD1 LEU 62 + HA GLU 413 far 0 99 0 - 5.7-8.1 QD1 LEU 62 + HA ARG 366 far 0 55 0 - 6.7-8.6 QD1 LEU 62 + HA ARG 66 far 0 55 0 - 7.1-8.6 Violated in 20 structures by 0.90 A. Peak 3838 from c13no.peaks (1.26, 2.46, 37.66 ppm; 5.50 A increased from 4.88 A): 1 out of 4 assignments used, quality = 0.39: QB ALA 116 + HG2 GLU 113 OK 39 93 43 97 3.6-6.1 3842/1429=86, 1271/1266=59, 1285/7.7=33, 8.3/3817=27 QG2 THR 56 - HG2 GLU 413 poor 16 78 20 - 2.3-7.2 HG3 GLN 91 - HG2 GLU 413 far 0 87 0 - 7.9-11.2 HG3 GLN 91 - HG2 GLU 113 far 0 87 0 - 8.1-11.5 Violated in 14 structures by 0.35 A. Peak 3839 from c13no.peaks (1.25, 2.22, 37.66 ppm; 4.51 A): 0 out of 3 assignments used, quality = 0.00: QB ALA 116 + HG3 GLU 113 far 0 100 0 - 4.8-5.9 HG3 GLN 91 + HG3 GLU 413 far 0 65 0 - 7.8-10.7 HG3 GLN 91 + HG3 GLU 113 far 0 65 0 - 8.9-12.7 Violated in 20 structures by 1.03 A. Peak 3840 from c13no.peaks (1.40, 2.46, 37.66 ppm; 5.06 A): 0 out of 3 assignments used, quality = 0.00: HG LEU 62 + HG2 GLU 113 far 0 99 0 - 5.3-9.3 QB ALA 115 + HG2 GLU 113 far 0 99 0 - 5.7-7.0 HG LEU 62 + HG2 GLU 413 far 0 99 0 - 6.4-11.1 Violated in 19 structures by 0.60 A. Peak 3841 from c13no.peaks (1.55, 2.46, 37.66 ppm; 4.83 A): 1 out of 3 assignments used, quality = 0.81: QB ALA 63 + HG2 GLU 413 OK 81 100 98 83 1.6-3.3 2.9/896=53, 1696/3.7=33, 1697/908=22, 917/913=13...(7) QB ALA 117 - HG2 GLU 113 far 2 71 3 - 4.3-7.6 QB ALA 63 - HG2 GLU 113 far 0 100 0 - 9.0-11.7 Violated in 1 structures by 0.02 A. Peak 3842 from c13no.peaks (1.26, 3.80, 61.11 ppm; 3.85 A increased from 3.42 A): 1 out of 11 assignments used, quality = 0.81: QB ALA 116 + HA GLU 113 OK 81 93 95 92 2.7-3.8 1271/2.9=35, 1285/567=31, 2.9/3824=31, 3838/1429=29...(9) QG2 THR 56 - HA GLU 413 far 10 78 13 - 2.6-5.1 HG3 GLN 91 - HA ARG 66 far 0 44 0 - 4.7-7.3 HB2 LEU 73 - HA ARG 66 far 0 57 0 - 7.7-9.2 HG3 GLN 91 - HA ARG 366 far 0 44 0 - 7.9-10.5 HB2 LEU 73 - HA ARG 366 far 0 57 0 - 8.4-9.9 HG3 GLN 91 - HA GLU 413 far 0 87 0 - 8.9-11.4 HG3 GLN 91 - HA GLU 113 far 0 87 0 - 9.1-11.5 QB ALA 116 - HA GLU 413 far 0 93 0 - 9.6-11.7 Violated in 4 structures by 0.02 A. Peak 3844 from c13no.peaks (1.12, 3.80, 61.11 ppm; 3.40 A): 1 out of 7 assignments used, quality = 0.50: QG2 VAL 88 + HA ARG 66 OK 50 53 98 96 2.0-3.4 8234=84, 3145/2.5=27, 944/3.0=24, 2561/2546=18...(13) QG2 VAL 88 - HA ARG 366 far 9 53 18 - 2.3-4.6 QG1 VAL 119 - HA GLU 113 far 0 63 0 - 6.1-8.7 QG2 VAL 88 - HA GLU 113 far 0 97 0 - 7.1-9.0 QG2 VAL 88 - HA GLU 413 far 0 97 0 - 8.3-9.7 Violated in 2 structures by 0.01 A. Peak 3845 from c13no.peaks (0.91, 3.80, 61.11 ppm; 4.08 A): 0 out of 12 assignments used, quality = 0.00: QG1 VAL 88 + HA ARG 366 far 4 58 8 - 3.9-6.7 QG1 VAL 88 + HA ARG 66 far 0 58 0 - 4.6-5.7 QD2 LEU 86 + HA ARG 66 far 0 46 0 - 4.8-7.0 QG1 VAL 88 + HA GLU 113 far 0 100 0 - 5.5-6.9 QD2 LEU 86 + HA ARG 366 far 0 46 0 - 6.1-8.1 QD2 LEU 118 + HA GLU 113 far 0 99 0 - 6.6-7.8 QD1 LEU 118 + HA GLU 113 far 0 71 0 - 7.1-8.1 QG1 VAL 88 + HA GLU 413 far 0 100 0 - 7.7-9.9 QD1 LEU 93 + HA GLU 113 far 0 63 0 - 8.6-10.6 QD1 ILE 100 + HA GLU 113 far 0 65 0 - 9.1-10.6 Violated in 17 structures by 0.28 A. Peak 3846 from c13no.peaks (2.47, 2.22, 37.66 ppm; 2.40 A): 1 out of 7 assignments used, quality = 0.98: HG2 GLU 113 + HG3 GLU 113 OK 98 98 100 100 1.8-1.8 1.8=100 HG3 GLN 64 - HG3 GLU 413 far 7 99 8 - 1.7-5.0 HG2 GLN 59 - HG3 GLU 413 far 0 63 0 - 5.0-10.6 HG3 GLN 59 - HG3 GLU 413 far 0 71 0 - 6.0-11.1 HG3 GLN 59 - HG3 GLU 113 far 0 71 0 - 8.6-12.4 QB GLU 90 - HG3 GLU 113 far 0 100 0 - 8.7-12.5 HG2 GLN 59 - HG3 GLU 113 far 0 63 0 - 8.7-13.7 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 67 - HG2 GLU 413 far 0 76 0 - 7.0-9.7 HG3 GLU 85 - HG2 GLU 113 far 0 63 0 - 8.3-13.1 Violated in 0 structures by 0.00 A. Peak 3848 from c13no.peaks (2.47, 1.92, 29.02 ppm; 3.20 A): 1 out of 11 assignments used, quality = 0.98: HG2 GLU 113 + HB3 GLU 113 OK 98 98 100 100 2.2-3.0 3.0=100 HG3 GLN 64 - HB3 GLU 413 far 15 99 15 - 2.8-6.3 QG GLN 82 - HB3 GLU 81 far 0 22 0 - 4.6-6.5 HG3 GLN 71 - HB3 GLU 381 far 0 27 0 - 5.3-10.4 HG2 GLN 59 - HB3 GLU 413 far 0 63 0 - 6.5-11.2 HG3 GLN 59 - HB3 GLU 413 far 0 71 0 - 7.0-11.6 HG2 GLN 59 - HB3 GLU 113 far 0 63 0 - 7.8-15.1 HG3 GLN 59 - HB3 GLU 113 far 0 71 0 - 8.5-13.7 QG GLN 82 - HB2 ARG 74 far 0 38 0 - 8.6-12.4 QB GLU 90 - HB3 GLU 113 far 0 100 0 - 9.8-12.8 HG3 GLN 71 - HB2 ARG 74 far 0 46 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 3849 from c13no.peaks (2.23, 1.92, 29.02 ppm; 3.00 A): 2 out of 8 assignments used, quality = 0.99: HG3 GLU 113 + HB3 GLU 113 OK 99 99 100 100 2.2-2.9 3.0=100 HG3 GLU 81 + HB3 GLU 81 OK 43 43 100 100 2.6-3.0 2.9=100 HG3 GLU 67 - HB3 GLU 381 far 0 30 0 - 3.9-7.4 HB2 MET 83 - HB2 ARG 74 far 0 69 0 - 5.6-7.6 HG3 GLU 85 - HB3 GLU 81 far 0 23 0 - 6.5-9.1 HB2 MET 83 - HB3 GLU 81 far 0 43 0 - 6.9-8.8 HG3 GLU 67 - HB3 GLU 413 far 0 76 0 - 8.3-11.6 HB2 MET 83 - HB2 ARG 374 far 0 69 0 - 8.8-11.1 Violated in 0 structures by 0.00 A. Peak 3850 from c13no.peaks (1.92, 2.22, 37.66 ppm; 2.99 A): 1 out of 8 assignments used, quality = 1.00: HB3 GLU 113 + HG3 GLU 113 OK 100 100 100 100 2.2-2.9 3.0=100 HB3 PRO 112 - HG3 GLU 113 far 0 97 0 - 4.6-7.4 QB ALA 61 - HG3 GLU 413 far 0 68 0 - 5.5-7.1 HB2 LEU 65 - HG3 GLU 413 far 0 65 0 - 6.8-8.9 HG LEU 118 - HG3 GLU 113 far 0 92 0 - 7.5-10.2 HB2 LEU 93 - HG3 GLU 113 far 0 97 0 - 8.3-12.5 QB ARG 46 - HG3 GLU 413 far 0 100 0 - 9.0-12.1 QB ALA 61 - HG3 GLU 113 far 0 68 0 - 9.5-11.6 Violated in 3 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 4 assignments used, quality = 0.99: HB2 GLU 113 + HG3 GLU 113 OK 99 99 100 100 2.5-3.0 3.0=100 HB3 GLU 60 - HG3 GLU 413 far 0 85 0 - 3.4-5.8 HG LEU 68 - HG3 GLU 413 far 0 90 0 - 5.9-10.6 HG LEU 93 - HG3 GLU 113 far 0 65 0 - 9.8-13.7 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 8 assignments used, quality = 1.00: HB3 GLU 113 + HG2 GLU 113 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 PRO 112 - HG2 GLU 113 far 0 97 0 - 4.6-6.5 QB ALA 61 - HG2 GLU 413 far 0 68 0 - 5.6-8.1 HB2 LEU 65 - HG2 GLU 413 far 0 65 0 - 7.0-9.7 HG LEU 118 - HG2 GLU 113 far 0 92 0 - 7.6-9.8 HB2 LEU 93 - HG2 GLU 113 far 0 97 0 - 8.6-11.8 QB ALA 61 - HG2 GLU 113 far 0 68 0 - 8.7-11.5 QB ARG 46 - HG2 GLU 413 far 0 100 0 - 9.4-12.4 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 2.2-3.0 3.0=100 HB3 GLU 60 - HG2 GLU 413 far 2 85 3 - 2.2-6.8 HG LEU 68 - HG2 GLU 413 far 0 90 0 - 6.7-10.6 HG LEU 93 - HG2 GLU 113 far 0 65 0 - 9.1-12.7 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 16 assignments used, quality = 1.00: HB3 GLU 113 + HA GLU 113 OK 100 100 100 100 2.3-2.9 3.0=100 HB2 LEU 65 - HA ARG 66 far 0 31 0 - 5.2-5.6 HB3 PRO 112 - HA GLU 113 far 0 97 0 - 5.4-5.6 QB ALA 61 - HA GLU 413 far 0 68 0 - 5.5-6.5 HG LEU 118 - HA GLU 113 far 0 92 0 - 6.9-7.7 HB3 PRO 112 - HA ARG 366 far 0 52 0 - 7.5-11.3 QB ALA 61 - HA GLU 113 far 0 68 0 - 7.6-10.5 HB3 PRO 112 - HA ARG 66 far 0 52 0 - 7.9-10.5 HB2 LEU 65 - HA ARG 366 far 0 31 0 - 8.0-10.9 QB ALA 61 - HA ARG 66 far 0 32 0 - 8.4-10.2 HB2 LEU 65 - HA GLU 413 far 0 65 0 - 8.6-10.4 HB2 LEU 93 - HA GLU 113 far 0 97 0 - 8.9-10.6 HB3 GLU 113 - HA ARG 366 far 0 58 0 - 9.1-12.9 QB ARG 46 - HA ARG 66 far 0 57 0 - 9.1-11.1 HB3 GLU 81 - HA ARG 366 far 0 41 0 - 9.2-12.6 QB ALA 61 - HA ARG 366 far 0 32 0 - 9.8-12.3 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 15 assignments used, quality = 1.00: HB3 GLU 113 + HB2 GLU 113 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 81 + HB2 GLU 81 OK 49 49 100 100 1.8-1.8 1.8=100 HB3 GLU 125 - QB GLU 99 far 1 48 3 - 2.0-12.5 HB2 ARG 124 - QB GLU 99 far 0 39 0 - 5.0-11.7 HB3 PRO 112 - HB2 GLU 113 far 0 97 0 - 5.8-6.8 HG LEU 122 - QB GLU 99 far 0 49 0 - 6.1-9.5 HB2 ARG 124 - QB GLU 399 far 0 39 0 - 6.4-14.0 QB ALA 61 - HB2 GLU 413 far 0 68 0 - 6.8-8.5 HB3 GLU 125 - QB GLU 399 far 0 48 0 - 7.2-15.6 HB3 ARG 103 - QB GLU 99 far 0 58 0 - 7.2-8.8 HG LEU 118 - HB2 GLU 113 far 0 92 0 - 7.6-8.9 HB2 LEU 65 - HB2 GLU 413 far 0 65 0 - 8.8-11.4 QB ALA 61 - QB GLU 99 far 0 33 0 - 8.8-11.1 HB2 LEU 93 - HB2 GLU 113 far 0 97 0 - 9.2-11.0 QB ALA 61 - HB2 GLU 113 far 0 68 0 - 9.6-12.2 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 = 0.83: HA PRO 109 + QB GLU 114 OK 83 100 88 95 2.0-4.5 3867/2.5=59, 3862/2.5=56, 473=44, 2.3/477=31...(7) Violated in 5 structures by 0.04 A. Peak 3857 from c13no.peaks (7.45, 2.11, 30.97 ppm; 3.56 A): 0 out of 2 assignments used, quality = 0.00: H SER 111 + QB GLU 114 far 7 100 8 - 3.3-4.6 H GLN 107 + QB GLU 114 far 0 98 0 - 7.0-9.3 Violated in 19 structures by 0.72 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 2.1-3.0 3.4=100 H LEU 118 - QB GLU 114 far 0 100 0 - 4.6-5.9 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 4 assignments used, quality = 1.00: H ALA 115 + QB GLU 114 OK 100 100 100 100 2.7-3.5 1282=81, 534/3.4=60, 3870/2.5=49, 3865/2.5=48...(16) H VAL 104 - QB GLU 114 far 0 83 0 - 7.9-10.3 H GLN 91 - QB GLU 114 far 0 63 0 - 8.6-10.8 H GLY 121 - QB GLU 114 far 0 83 0 - 8.7-10.2 Violated in 1 structures by 0.00 A. Peak 3860 from c13no.peaks (8.51, 2.11, 30.97 ppm; 5.50 A increased from 5.10 A): 1 out of 3 assignments used, quality = 0.72: H ALA 116 + QB GLU 114 OK 72 100 73 100 5.1-5.8 565/3859=94, 982/5.0=74, 6.7=56, 544/6.3=42...(11) H GLN 59 - QB GLU 414 far 0 92 0 - 8.2-10.8 H LEU 89 - QB GLU 114 far 0 100 0 - 8.5-10.5 Violated in 15 structures by 0.08 A. Peak 3861 from c13no.peaks (8.93, 2.11, 30.97 ppm; 4.09 A): 0 out of 2 assignments used, quality = 0.00: H GLU 113 + QB GLU 114 far 2 100 3 - 4.0-5.5 H GLY 110 + QB GLU 114 far 2 95 3 - 4.2-5.9 Violated in 18 structures by 0.43 A. Peak 3862 from c13no.peaks (4.46, 2.27, 37.01 ppm; 4.82 A): 1 out of 3 assignments used, quality = 0.94: HA PRO 109 + HG3 GLU 114 OK 94 100 95 99 3.0-4.7 3867/1.8=83, 3856/2.5=82, 553/3863=54, 3.6/1253=31 HA PRO 126 - QG GLU 354 far 2 64 3 - 3.2-14.1 HA PRO 126 - QG GLU 54 far 2 64 3 - 4.4-19.5 Violated in 0 structures by 0.00 A. Peak 3863 from c13no.peaks (7.45, 2.27, 37.01 ppm; 4.49 A): 1 out of 2 assignments used, quality = 0.99: H SER 111 + HG3 GLU 114 OK 99 100 100 99 2.5-3.5 1259/1.8=85, 563/3864=48, 542/3865=46, 553/3862=44...(8) H GLN 107 - HG3 GLU 114 far 0 98 0 - 7.4-10.2 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 5 assignments used, quality = 0.99: H GLU 114 + HG3 GLU 114 OK 99 99 100 100 1.7-3.6 1276/1.8=79, 1277/2.5=78, 3.0/502=61, 534/3865=50...(13) H LEU 118 - HG3 GLU 114 far 0 99 0 - 4.9-6.9 H ARG 123 - QG GLU 354 far 0 60 0 - 6.7-8.2 H LEU 118 - QG GLU 354 far 0 100 0 - 8.2-11.1 H ARG 123 - QG GLU 54 far 0 60 0 - 9.0-13.3 Violated in 0 structures by 0.00 A. Peak 3865 from c13no.peaks (7.95, 2.26, 37.01 ppm; 4.29 A): 1 out of 7 assignments used, quality = 0.99: H ALA 115 + HG3 GLU 114 OK 99 99 100 100 2.1-2.9 3859/2.5=81, 3870/1.8=79, 534/3864=71, 4.9=66...(16) H GLY 121 - QG GLU 354 far 0 83 0 - 4.8-8.2 H GLY 128 - QG GLU 354 far 0 99 0 - 5.5-18.0 H GLY 128 - QG GLU 54 far 0 99 0 - 6.9-21.9 H GLN 91 - HG3 GLU 114 far 0 61 0 - 7.5-10.4 H VAL 104 - HG3 GLU 114 far 0 81 0 - 8.2-10.9 H GLY 121 - HG3 GLU 114 far 0 81 0 - 9.7-12.4 Violated in 0 structures by 0.00 A. Peak 3866 from c13no.peaks (8.93, 2.26, 37.01 ppm; 4.70 A): 2 out of 3 assignments used, quality = 0.89: H GLU 113 + HG3 GLU 114 OK 81 99 83 99 3.2-6.0 535/3864=73, 564/3865=57, 3.5/3741=39, 6.3/502=36...(13) H GLY 110 + HG3 GLU 114 OK 39 93 43 98 4.3-5.2 3871/1.8=69, 537/3863=62, 3.6/3862=56, 1253=46...(6) H VAL 88 - HG3 GLU 114 far 0 61 0 - 9.5-12.7 Violated in 0 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 99 1.9-3.7 3856/2.5=78, 3862/1.8=75, 3.6/3871=55, 553/1259=54 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 2 assignments used, quality = 1.00: H SER 111 + HG2 GLU 114 OK 100 100 100 100 2.1-3.4 1259=100, 3863/1.8=81, 537/1252=51, 542/3870=49...(8) H GLN 107 - HG2 GLU 114 far 0 98 0 - 7.5-9.8 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 = 0.80: H GLU 114 + HG2 GLU 114 OK 80 95 85 100 2.8-4.0 1276=74, 1277/2.5=72, 3864/1.8=68, 534/3870=47...(12) H LEU 118 - HG2 GLU 114 far 0 98 0 - 5.7-7.8 Violated in 4 structures by 0.06 A. Peak 3870 from c13no.peaks (7.95, 2.39, 37.01 ppm; 4.23 A): 1 out of 3 assignments used, quality = 1.00: H ALA 115 + HG2 GLU 114 OK 100 100 100 100 2.8-4.3 1281=84, 3859/2.5=80, 3865/1.8=75, 534/3869=69...(14) H GLN 91 - HG2 GLU 114 far 0 63 0 - 8.1-11.0 H VAL 104 - HG2 GLU 114 far 0 83 0 - 9.4-11.1 Violated in 2 structures by 0.00 A. Peak 3871 from c13no.peaks (8.94, 2.39, 37.01 ppm; 4.92 A increased from 4.63 A): 1 out of 2 assignments used, quality = 0.73: H GLY 110 + HG2 GLU 114 OK 73 76 98 98 3.5-4.9 1252=67, 3.6/3867=64, 537/1259=62, 1253/1.8=51...(7) H GLU 113 - HG2 GLU 114 far 9 95 10 - 4.7-6.5 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 4 assignments used, quality = 1.00: H GLU 114 + HA GLU 114 OK 100 100 100 100 2.7-2.9 3.0=100 H LEU 118 - HA GLU 114 far 0 100 0 - 4.1-5.0 H LEU 118 - HA TYR 352 far 0 69 0 - 8.8-10.3 H GLU 114 - HA TYR 352 far 0 68 0 - 9.3-10.7 Violated in 0 structures by 0.00 A. Peak 3873 from c13no.peaks (7.94, 4.09, 59.29 ppm; 3.94 A): 1 out of 5 assignments used, quality = 0.97: H ALA 115 + HA GLU 114 OK 97 97 100 100 3.4-3.5 3.6=100 H GLY 121 - HA GLU 114 far 0 60 0 - 8.4-10.0 H GLY 121 - HA TYR 352 far 0 34 0 - 9.1-11.1 H ALA 115 - HA TYR 352 far 0 64 0 - 9.4-10.3 H VAL 104 - HA GLU 114 far 0 60 0 - 9.4-11.5 Violated in 0 structures by 0.00 A. Peak 3874 from c13no.peaks (8.51, 4.09, 59.29 ppm; 3.61 A): 0 out of 7 assignments used, quality = 0.00: H ALA 116 + HA GLU 114 far 0 100 0 - 4.6-5.3 H GLN 59 + HA TYR 52 far 0 58 0 - 5.7-6.3 H GLN 59 + HA TYR 352 far 0 58 0 - 6.6-9.4 H ALA 116 + HA TYR 352 far 0 69 0 - 7.5-8.1 H GLN 59 + HA GLU 414 far 0 92 0 - 7.6-10.7 H GLN 101 + HA TYR 52 far 0 65 0 - 8.5-9.2 H ALA 116 + HA TYR 52 far 0 69 0 - 9.8-12.0 Violated in 20 structures by 1.04 A. Peak 3875 from c13no.peaks (8.94, 4.09, 59.29 ppm; 4.39 A): 0 out of 3 assignments used, quality = 0.00: H GLU 113 + HA GLU 114 far 0 95 0 - 4.6-5.5 H GLY 110 + HA GLU 114 far 0 76 0 - 7.0-8.2 H GLU 113 + HA TYR 352 far 0 60 0 - 8.3-9.9 Violated in 20 structures by 0.80 A. Peak 3876 from c13no.peaks (0.90, 2.27, 37.01 ppm; 3.60 A): 0 out of 14 assignments used, quality = 0.00: QD1 LEU 118 + HG3 GLU 114 far 10 68 15 - 2.8-5.4 QD2 LEU 118 + HG3 GLU 114 far 0 98 0 - 3.7-5.6 QD1 ILE 100 + QG GLU 54 far 0 66 0 - 4.1-7.1 QG2 ILE 100 + QG GLU 54 far 0 98 0 - 4.9-8.1 QD1 LEU 93 + HG3 GLU 114 far 0 60 0 - 5.4-7.2 HB3 LEU 96 + QG GLU 54 far 0 92 0 - 6.6-9.9 QG1 VAL 88 + HG3 GLU 114 far 0 100 0 - 6.9-8.7 QG2 ILE 100 + QG GLU 354 far 0 98 0 - 7.1-8.8 QD1 ILE 100 + QG GLU 354 far 0 66 0 - 7.3-8.9 QD2 LEU 118 + QG GLU 354 far 0 97 0 - 7.8-10.9 HB3 LEU 96 + HG3 GLU 114 far 0 93 0 - 9.2-12.2 QD1 ILE 100 + HG3 GLU 114 far 0 68 0 - 9.5-11.2 QD1 LEU 118 + QG GLU 354 far 0 66 0 - 9.6-12.2 QG2 ILE 100 + HG3 GLU 114 far 0 99 0 - 9.7-12.5 Violated in 15 structures by 0.41 A. Peak 3877 from c13no.peaks (2.39, 2.27, 37.01 ppm; 2.49 A): 1 out of 9 assignments used, quality = 1.00: HG2 GLU 114 + HG3 GLU 114 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLU 60 - HG3 GLU 414 far 0 96 0 - 6.4-9.2 HB2 PRO 98 - QG GLU 54 far 0 99 0 - 6.6-10.4 HB2 PRO 58 - QG GLU 54 far 0 99 0 - 7.1-10.0 QG GLN 105 - HG3 GLU 114 far 0 99 0 - 7.9-10.7 HG2 GLN 101 - HG3 GLU 114 far 0 83 0 - 8.6-11.1 HG2 GLU 60 - QG GLU 54 far 0 94 0 - 8.7-11.8 HB2 PRO 58 - QG GLU 354 far 0 99 0 - 8.9-11.3 HG2 GLN 101 - QG GLU 54 far 0 81 0 - 8.9-11.7 Violated in 0 structures by 0.00 A. Peak 3878 from c13no.peaks (2.27, 2.39, 37.01 ppm; 2.40 A): 1 out of 6 assignments used, quality = 1.00: HG3 GLU 114 + HG2 GLU 114 OK 100 100 100 100 1.8-1.8 1.8=100 QB GLN 107 - HG2 GLU 114 far 0 63 0 - 4.9-7.4 HB2 LEU 89 - HG2 GLU 114 far 0 100 0 - 5.9-9.6 HB VAL 119 - HG2 GLU 114 far 0 100 0 - 8.5-12.0 HB2 GLN 64 - HG2 GLU 414 far 0 96 0 - 8.6-12.9 HG3 GLU 85 - HG2 GLU 114 far 0 96 0 - 9.7-13.0 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 4 assignments used, quality = 0.00: QD1 LEU 118 + HG2 GLU 114 far 9 68 13 - 3.0-5.3 QD2 LEU 118 + HG2 GLU 114 far 2 98 3 - 3.7-5.6 QD1 LEU 93 + HG2 GLU 114 far 0 60 0 - 5.5-7.7 QG1 VAL 88 + HG2 GLU 114 far 0 100 0 - 7.7-9.3 Violated in 15 structures by 0.39 A. Peak 3880 from c13no.peaks (0.90, 2.11, 30.97 ppm; 4.25 A): 2 out of 7 assignments used, quality = 0.92: QD2 LEU 118 + QB GLU 114 OK 83 98 100 84 2.8-4.1 3882/2.5=50, 3937/5.6=34, 3932=25, 3917/3859=25...(6) QD1 LEU 118 + QB GLU 114 OK 55 68 85 95 2.9-4.6 1286/3859=49, ~3882=45, 3884/5.6=38, 3924/3856=32...(8) QD1 LEU 93 - QB GLU 114 far 0 60 0 - 5.9-7.9 QG1 VAL 88 - QB GLU 114 far 0 100 0 - 7.4-9.1 QD1 ILE 100 - QB GLU 114 far 0 68 0 - 9.0-10.3 QG2 ILE 100 - QB GLU 114 far 0 99 0 - 9.0-11.2 HB3 LEU 96 - QB GLU 114 far 0 93 0 - 9.6-11.6 Violated in 0 structures by 0.00 A. Peak 3881 from c13no.peaks (1.10, 4.09, 59.29 ppm; 4.19 A): 0 out of 3 assignments used, quality = 0.00: QG1 VAL 119 + HA GLU 114 far 0 98 0 - 6.0-8.2 QG1 VAL 119 + HA TYR 352 far 0 65 0 - 6.2-9.2 QG1 VAL 119 + HA TYR 52 far 0 65 0 - 6.8-8.4 Violated in 20 structures by 1.75 A. Peak 3882 from c13no.peaks (0.89, 4.09, 59.29 ppm; 4.03 A): 1 out of 16 assignments used, quality = 0.41: QD2 LEU 118 + HA GLU 114 OK 41 63 90 72 3.0-4.3 3880/2.5=26, 1297/577=25, 3937/5.4=20, ~3880=15...(6) QQG VAL 104 - HA GLU 114 far 0 92 0 - 5.4-6.9 QD1 ILE 100 - HA TYR 52 far 0 66 0 - 6.0-6.9 QQG VAL 104 - HA TYR 52 far 0 58 0 - 7.8-9.0 QD1 LEU 122 - HA GLU 114 far 0 87 0 - 7.8-10.6 QG1 VAL 88 - HA TYR 52 far 0 50 0 - 8.4-10.7 QD1 ILE 100 - HA TYR 352 far 0 66 0 - 8.5-9.5 QG1 VAL 88 - HA GLU 114 far 0 83 0 - 8.6-9.8 QG2 ILE 100 - HA TYR 52 far 0 60 0 - 8.7-9.5 QQG VAL 104 - HA TYR 352 far 0 58 0 - 9.0-10.1 QD2 LEU 122 - HA GLU 114 far 0 85 0 - 9.1-11.7 QD2 LEU 118 - HA TYR 352 far 0 36 0 - 9.2-10.5 QG1 VAL 88 - HA TYR 352 far 0 50 0 - 9.2-10.4 QD1 ILE 100 - HA GLU 114 far 0 99 0 - 9.5-10.6 QG2 ILE 100 - HA GLU 114 far 0 95 0 - 9.6-11.7 QG2 ILE 100 - HA TYR 352 far 0 60 0 - 9.7-10.9 Violated in 3 structures by 0.02 A. Peak 3883 from c13no.peaks (1.10, 3.92, 55.56 ppm; 3.73 A): 2 out of 4 assignments used, quality = 0.98: QG1 VAL 119 + HA ALA 116 OK 98 98 100 100 1.5-3.6 3959=96, 2.1/1759=59, 2.1/3960=51, 3969/584=46...(10) QG1 VAL 119 + HA ALA 115 OK 24 92 33 80 3.5-4.8 8239/586=31, 3959/5.4=28, 6.2/3884=22, 6.2/3937=14...(8) QG1 VAL 119 - HA ALA 416 far 0 98 0 - 8.7-9.9 QG2 VAL 88 - HA ALA 116 far 0 98 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 3884 from c13no.peaks (0.90, 3.92, 55.56 ppm; 3.36 A): 1 out of 16 assignments used, quality = 0.59: QD1 LEU 118 + HA ALA 115 OK 59 61 100 97 1.8-2.7 3942=56, 2.1/3888=49, 1286/3.0=33, 2.1/3937=33...(14) QD2 LEU 118 - HA ALA 115 far 0 92 0 - 3.5-4.0 QD1 ILE 100 - HA ALA 116 far 0 68 0 - 4.3-5.1 HB3 LEU 96 - HA ALA 116 far 0 93 0 - 5.2-6.9 QD1 LEU 118 - HA ALA 116 far 0 68 0 - 5.4-6.4 QG2 ILE 100 - HA ALA 116 far 0 99 0 - 5.5-6.9 QD2 LEU 118 - HA ALA 116 far 0 98 0 - 5.7-6.5 QD1 LEU 93 - HA ALA 115 far 0 53 0 - 5.7-6.9 HB3 LEU 96 - HA ALA 115 far 0 86 0 - 6.5-8.1 QD1 ILE 100 - HA ALA 115 far 0 61 0 - 6.7-7.7 QG2 ILE 100 - HA ALA 115 far 0 94 0 - 7.1-8.8 QG1 VAL 88 - HA ALA 115 far 0 95 0 - 7.7-9.3 QG1 VAL 88 - HA ALA 116 far 0 100 0 - 7.7-9.0 QD1 ILE 100 - HA ALA 416 far 0 68 0 - 7.8-8.8 QD1 LEU 93 - HA ALA 116 far 0 60 0 - 8.7-9.5 QG1 VAL 88 - HA ALA 416 far 0 100 0 - 9.8-11.5 Violated in 0 structures by 0.00 A. Peak 3885 from c13no.peaks (0.50, 3.92, 55.56 ppm; 4.63 A): 0 out of 4 assignments used, quality = 0.00: QD1 LEU 62 + HA ALA 116 far 0 92 0 - 5.3-6.1 QD1 LEU 62 + HA ALA 416 far 0 92 0 - 6.5-8.1 QD1 LEU 62 + HA ALA 115 far 0 84 0 - 6.9-8.4 QD1 LEU 62 + HA ALA 415 far 0 84 0 - 8.9-10.5 Violated in 20 structures by 0.80 A. Peak 3886 from c13no.peaks (0.30, 3.92, 55.56 ppm; 5.29 A): 0 out of 3 assignments used, quality = 0.00: QD2 LEU 62 + HA ALA 116 far 0 97 0 - 5.8-8.5 QD2 LEU 62 + HA ALA 115 far 0 89 0 - 7.3-9.9 QD2 LEU 62 + HA ALA 416 far 0 97 0 - 7.4-9.3 Violated in 20 structures by 1.57 A. Peak 3887 from c13no.peaks (1.76, 3.94, 55.53 ppm; 4.51 A increased from 4.01 A): 1 out of 10 assignments used, quality = 0.88: HG3 PRO 109 + HA ALA 115 OK 88 98 90 100 2.5-4.8 1682/2.1=87, ~1683=56, 1.8/3889=55, ~3686=53...(19) HG3 ARG 103 - HA ALA 115 far 0 93 0 - 6.5-11.3 HG3 PRO 109 - HA ALA 116 far 0 92 0 - 6.9-9.3 HB2 LEU 62 - HA ALA 116 far 0 94 0 - 7.1-9.8 HG3 ARG 123 - HA ALA 116 far 0 94 0 - 7.7-10.8 HB2 LEU 62 - HA ALA 416 far 0 94 0 - 7.9-10.4 HG3 ARG 103 - HA ALA 116 far 0 86 0 - 8.3-12.3 HG LEU 89 - HA ALA 115 far 0 68 0 - 8.6-11.6 HB2 ARG 108 - HA ALA 115 far 0 99 0 - 8.9-10.2 HB2 LEU 62 - HA ALA 115 far 0 100 0 - 9.0-12.1 Violated in 2 structures by 0.01 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 1.9-2.6 2.1/3942=79, 2.1/3937=59, 3912/586=45, 3913/3.0=43...(11) HG LEU 118 - HA ALA 116 far 0 84 0 - 5.0-5.7 QB ALA 61 - HA ALA 416 far 0 61 0 - 5.9-8.0 QB ALA 61 - HA ALA 116 far 0 61 0 - 6.0-8.5 HB2 LEU 93 - HA ALA 115 far 0 97 0 - 6.4-8.8 HB3 PRO 112 - HA ALA 116 far 0 89 0 - 6.4-8.6 HB3 PRO 112 - HA ALA 115 far 0 97 0 - 6.9-8.2 HG LEU 122 - HA ALA 115 far 0 92 0 - 7.2-9.3 HB3 GLU 113 - HA ALA 115 far 0 100 0 - 7.3-8.4 HB3 GLU 113 - HA ALA 116 far 0 95 0 - 7.3-8.8 HG LEU 122 - HA ALA 116 far 0 84 0 - 7.4-9.1 HB3 ARG 103 - HA ALA 115 far 0 100 0 - 7.6-9.7 QB ALA 61 - HA ALA 115 far 0 68 0 - 8.2-9.8 HB2 LEU 93 - HA ALA 116 far 0 89 0 - 9.2-10.2 QB ALA 61 - HA ALA 415 far 0 68 0 - 9.3-10.9 HB3 ARG 103 - HA ALA 116 far 0 95 0 - 9.6-11.1 Violated in 0 structures by 0.00 A. Peak 3889 from c13no.peaks (2.09, 3.94, 55.53 ppm; 3.89 A increased from 3.45 A): 3 out of 18 assignments used, quality = 0.95: HG2 PRO 109 + HA ALA 115 OK 89 92 98 100 2.7-3.9 1.8/3887=58, ~1682=50, ~1683=42, ~3686=39...(18) QB GLN 59 + HA ALA 416 OK 31 77 40 100 2.5-5.3 1620/2.1=74, 3.9/844=40, ~2206=36, ~2197=33...(20) QB GLU 114 + HA ALA 115 OK 30 76 40 97 3.7-4.7 1282/3.0=50, 5.6=34, ~3870=28, ~3865=28...(13) QB GLN 59 - HA ALA 415 far 0 85 0 - 4.2-8.2 HB3 PRO 58 - HA ALA 116 far 0 82 0 - 4.7-6.7 HB3 PRO 58 - HA ALA 416 far 0 82 0 - 4.7-5.9 QB GLN 59 - HA ALA 116 far 0 77 0 - 5.9-10.4 HB2 PRO 112 - HA ALA 116 far 0 93 0 - 6.1-7.7 QB GLN 105 - HA ALA 115 far 0 100 0 - 6.9-8.4 HB2 PRO 112 - HA ALA 115 far 0 99 0 - 7.0-7.9 QB GLU 114 - HA ALA 116 far 0 68 0 - 7.1-7.7 HG2 PRO 109 - HA ALA 116 far 0 84 0 - 7.3-8.5 HG3 PRO 97 - HA ALA 116 far 0 92 0 - 8.2-10.0 HB3 PRO 58 - HA ALA 415 far 0 90 0 - 8.9-10.8 HB3 PRO 58 - HA ALA 115 far 0 90 0 - 9.0-10.7 QB GLN 59 - HA ALA 115 far 0 85 0 - 9.3-13.9 HG3 PRO 97 - HA ALA 416 far 0 92 0 - 9.4-10.6 QB GLN 105 - HA ALA 116 far 0 95 0 - 9.5-11.2 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): 3 out of 12 assignments used, quality = 0.95: HG2 PRO 58 + HA ALA 416 OK 85 100 85 100 3.0-4.3 2.3/8252=75, 2.3/8259=62, 1621/2.1=57, ~8257=44...(15) HB VAL 119 + HA ALA 116 OK 59 98 60 100 2.0-4.3 2.1/3959=80, 3960=74, 2.1/1759=68, 1309/584=48...(7) HG3 GLU 114 + HA ALA 115 OK 27 92 30 98 2.9-5.1 3865/3.0=57, ~3870=38, ~1281=37, ~3859=35...(11) HB VAL 119 - HA ALA 115 far 0 92 0 - 4.9-7.1 HG2 PRO 58 - HA ALA 116 far 0 100 0 - 6.6-7.9 HG3 GLU 114 - HA ALA 116 far 0 98 0 - 7.1-8.1 HG2 PRO 58 - HA ALA 415 far 0 95 0 - 7.6-8.6 HG2 PRO 97 - HA ALA 116 far 0 76 0 - 8.2-9.5 HB2 LEU 89 - HA ALA 115 far 0 94 0 - 8.9-12.0 QG GLU 54 - HA ALA 416 far 0 100 0 - 9.0-10.4 HB2 GLN 64 - HA ALA 416 far 0 78 0 - 9.6-13.0 QG GLU 54 - HA ALA 116 far 0 100 0 - 10.0-13.6 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 11 assignments used, quality = 0.99: HE22 GLN 59 + HA ALA 416 OK 96 97 100 99 1.2-2.5 856/2.1=67, 1.7/844=49, ~850=47, 3972/3959=28...(15) HZ PHE 92 + HA ALA 116 OK 76 96 80 100 1.9-4.1 117=70, 176/2.1=66, 174/3959=44, ~162=40...(13) QD PHE 92 - HA ALA 115 far 0 86 0 - 4.7-6.6 HE22 GLN 59 - HA ALA 415 far 0 91 0 - 4.8-7.0 QD PHE 92 - HA ALA 116 far 0 93 0 - 4.8-5.9 HZ PHE 92 - HA ALA 115 far 0 88 0 - 4.8-7.3 HE22 GLN 107 - HA ALA 115 far 0 95 0 - 6.2-7.9 HZ PHE 92 - HA ALA 416 far 0 96 0 - 7.8-10.4 HE22 GLN 59 - HA ALA 116 far 0 97 0 - 7.9-10.1 QD PHE 92 - HA ALA 416 far 0 93 0 - 8.7-10.4 HE22 GLN 107 - HA ALA 116 far 0 100 0 - 9.3-10.8 Violated in 0 structures by 0.00 A. Peak 3893 from c13no.peaks (7.03, 3.92, 55.56 ppm; 4.47 A increased from 4.21 A): 2 out of 5 assignments used, quality = 0.91: QE PHE 92 + HA ALA 116 OK 83 83 100 100 2.5-4.5 1657/2.1=79, 2.2/117=67, ~176=56, 163/3959=51...(12) QE PHE 92 + HA ALA 115 OK 48 75 65 98 4.0-6.3 180/2.1=75, ~1687=46, ~178=46, 1657/5.0=43...(8) QE PHE 92 - HA ALA 416 far 0 83 0 - 7.3-9.4 QD PHE 50 - HA ALA 416 far 0 100 0 - 8.9-10.1 HD2 HIS 51 - HA ALA 416 far 0 99 0 - 9.9-12.2 Violated in 0 structures by 0.00 A. Peak 3894 from c13no.peaks (8.51, 3.92, 55.56 ppm; 3.57 A): 3 out of 8 assignments used, quality = 1.00: H ALA 116 + HA ALA 116 OK 100 100 100 100 2.7-2.7 3.0=100 H ALA 116 + HA ALA 115 OK 95 95 100 100 3.6-3.6 3.6=100 H GLN 59 + HA ALA 416 OK 30 89 35 97 2.6-4.6 840/2.1=46, 3.9/8252=40, 3.9/8259=34, ~1620=26...(15) H GLN 59 - HA ALA 116 far 0 89 0 - 6.2-9.0 H GLN 59 - HA ALA 415 far 0 81 0 - 6.5-9.1 H GLN 101 - HA ALA 116 far 0 97 0 - 7.4-8.4 H GLN 101 - HA ALA 115 far 0 91 0 - 7.8-9.3 H LEU 89 - HA ALA 115 far 0 95 0 - 9.4-12.1 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 3.4-3.8 586=96, 3921/3942=42, 3912/3888=35, 3916/3937=34...(10) H LEU 118 - HA ALA 116 poor 18 89 20 - 3.7-5.1 H GLU 114 - HA ALA 115 far 0 99 0 - 4.7-5.4 H GLU 114 - HA ALA 116 far 0 93 0 - 6.8-7.5 H ARG 123 - HA ALA 116 far 0 79 0 - 8.0-8.9 H ARG 123 - HA ALA 115 far 0 87 0 - 9.6-10.9 Violated in 0 structures by 0.00 A. Peak 3896 from c13no.peaks (7.96, 3.94, 55.53 ppm; 3.57 A): 1 out of 6 assignments used, quality = 0.98: H ALA 115 + HA ALA 115 OK 98 98 100 100 2.8-2.9 3.0=100 H ALA 115 - HA ALA 116 far 0 92 0 - 5.1-5.5 H VAL 104 - HA ALA 115 far 0 97 0 - 5.5-7.1 H GLY 121 - HA ALA 116 far 0 91 0 - 6.1-7.8 H GLY 121 - HA ALA 115 far 0 97 0 - 7.7-8.8 H VAL 104 - HA ALA 116 far 0 91 0 - 7.8-8.8 Violated in 0 structures by 0.00 A. Peak 3897 from c13no.peaks (1.26, 4.24, 55.12 ppm; 4.14 A): 1 out of 5 assignments used, quality = 0.94: QB ALA 116 + HA ALA 117 OK 94 96 100 98 3.6-3.8 1294/3.0=78, 5.0=56, ~533=33, ~631=32...(7) QG2 THR 56 - HA GLU 53 poor 19 70 28 - 3.8-5.7 QG2 THR 56 - HA ALA 417 lone 0 73 30 0 3.9-5.1 QB ALA 116 - HA GLU 353 far 0 93 0 - 6.6-7.1 QB ALA 116 - HA GLU 53 far 0 93 0 - 9.8-12.2 Violated in 0 structures by 0.00 A. Peak 3898 from c13no.peaks (1.98, 4.24, 55.12 ppm; 3.52 A): 1 out of 14 assignments used, quality = 0.98: HB2 GLU 53 + HA GLU 53 OK 98 98 100 100 2.3-3.0 3.0=100 HB3 GLU 60 - HA ALA 417 far 0 63 0 - 4.0-6.3 HB2 GLU 53 - HA ALA 417 far 0 100 0 - 5.8-8.1 HB3 GLU 60 - HA GLU 53 far 0 60 0 - 6.6-9.6 HB3 GLN 101 - HA GLU 53 far 0 65 0 - 6.6-9.1 QB ARG 123 - HA ALA 117 far 0 100 0 - 6.9-8.5 HB3 PRO 98 - HA GLU 53 far 0 93 0 - 6.9-9.3 HB VAL 104 - HA ALA 117 far 0 97 0 - 7.2-10.3 HB2 PRO 109 - HA ALA 117 far 0 93 0 - 7.8-9.3 HB3 PRO 126 - HA ALA 117 far 0 100 0 - 8.1-19.2 QB ARG 123 - HA GLU 353 far 0 98 0 - 8.4-10.0 HB3 PRO 126 - HA GLU 353 far 0 98 0 - 9.6-20.8 HB2 ARG 103 - HA ALA 117 far 0 85 0 - 9.7-11.1 QB ARG 123 - HA GLU 53 far 0 98 0 - 9.9-12.6 Violated in 0 structures by 0.00 A. Peak 3899 from c13no.peaks (2.75, 4.24, 55.12 ppm; 4.38 A increased from 3.69 A): 1 out of 3 assignments used, quality = 0.54: HB3 ASP 120 + HA ALA 117 OK 54 60 90 99 2.8-4.6 1.8/3900=90, 1485=58, 4.0/625=48, ~1490=42...(6) HB3 ASP 120 - HA GLU 353 far 0 57 0 - 5.5-8.7 HG2 GLN 64 - HA ALA 417 far 0 78 0 - 9.4-11.4 Violated in 2 structures by 0.02 A. Peak 3900 from c13no.peaks (2.80, 4.24, 55.12 ppm; 3.79 A increased from 3.57 A): 1 out of 5 assignments used, quality = 0.92: HB2 ASP 120 + HA ALA 117 OK 92 100 93 99 2.7-3.8 1492=91, 1.8/1485=60, 1496/625=41, 1490/2.1=37...(6) QB TYR 52 - HA GLU 53 far 0 79 0 - 4.6-4.9 HB2 ASP 120 - HA GLU 353 far 0 99 0 - 5.3-7.3 QB TYR 52 - HA ALA 417 far 0 83 0 - 6.3-8.1 QB TYR 52 - HA ALA 117 far 0 83 0 - 9.4-11.7 Violated in 2 structures by 0.00 A. Peak 3901 from c13no.peaks (2.74, 1.52, 18.31 ppm; 4.16 A): 1 out of 5 assignments used, quality = 0.49: HG2 GLN 64 + QB ALA 63 OK 49 54 95 97 2.4-4.7 2339/3.6=59, 895/2.9=42, 1337/5.0=39, 3.5/917=30...(9) HB3 ASP 120 - QB ALA 117 far 4 78 5 - 4.1-5.6 HG2 GLN 64 - QB ALA 417 far 0 92 0 - 7.1-9.1 HG2 GLN 64 - QB ALA 363 far 0 54 0 - 9.1-11.9 HB3 ASP 120 - QB ALA 363 far 0 43 0 - 9.6-12.1 Violated in 1 structures by 0.04 A. Peak 3902 from c13no.peaks (7.76, 4.24, 55.12 ppm; 3.34 A): 1 out of 5 assignments used, quality = 1.00: H ALA 117 + HA ALA 117 OK 100 100 100 100 2.7-2.8 3.0=100 H ALA 61 - HA GLU 53 far 0 67 0 - 7.1-9.1 H ALA 61 - HA ALA 417 far 0 71 0 - 7.2-8.7 H ALA 117 - HA GLU 353 far 0 98 0 - 8.3-10.0 H GLY 94 - HA GLU 53 far 0 94 0 - 10.0-11.4 Violated in 0 structures by 0.00 A. Peak 3903 from c13no.peaks (7.87, 4.24, 55.12 ppm; 3.90 A): 0 out of 0 assignments used, quality = 0.00: Peak 3904 from c13no.peaks (7.87, 1.52, 18.31 ppm; 2.96 A): 0 out of 2 assignments used, quality = 0.00: H GLU 85 + QB ALA 363 far 0 64 0 - 7.2-9.6 HE21 GLN 71 + QB ALA 63 far 0 61 0 - 9.1-10.8 Violated in 20 structures by 5.15 A. Peak 3905 from c13no.peaks (8.40, 4.23, 55.13 ppm; 3.94 A increased from 3.32 A): 2 out of 4 assignments used, quality = 0.99: H ASP 120 + HA ALA 117 OK 92 96 100 95 3.3-3.9 625=63, 1496/1492=55, 1494/1485=49, 624/5.4=25...(6) H ALA 55 + HA GLU 53 OK 82 100 90 92 3.6-4.1 810/3.0=47, 4.6/718=43, 808/5.3=33, ~1709=25...(7) H ALA 55 - HA ALA 417 far 0 98 0 - 4.4-6.2 H ASP 120 - HA GLU 353 far 0 99 0 - 7.4-9.3 Violated in 0 structures by 0.00 A. Peak 3906 from c13no.peaks (7.86, 2.12, 43.00 ppm; 3.99 A): 0 out of 0 assignments used, quality = 0.00: Peak 3907 from c13no.peaks (7.95, 2.12, 43.00 ppm; 5.04 A increased from 4.74 A): 1 out of 4 assignments used, quality = 0.82: H VAL 104 + HB2 LEU 118 OK 82 87 95 99 3.7-5.0 ~3593=64, ~3586=53, 3909/1.8=50, ~3941=46...(9) H GLY 121 - HB2 LEU 118 far 4 87 5 - 5.0-5.9 H ALA 115 - HB2 LEU 118 far 0 100 0 - 5.7-6.5 H GLY 128 - HB2 LEU 118 far 0 99 0 - 8.2-20.2 Violated in 2 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 2.58 A. Peak 3909 from c13no.peaks (7.95, 1.47, 43.00 ppm; 5.33 A increased from 4.73 A): 2 out of 7 assignments used, quality = 0.78: H VAL 104 + HB3 LEU 118 OK 67 87 78 100 4.4-5.6 3907/1.8=87, 3.2/3593=86, 3.0/3586=79, ~3941=51...(9) H GLY 121 + HB3 LEU 118 OK 32 87 38 99 4.9-5.8 1857/3.0=89, 1318/4017=40, 1320/5.8=39, 621/6.0=37...(8) H ALA 115 - HB3 LEU 118 far 0 100 0 - 6.9-7.5 H GLY 128 - HB3 LEU 118 far 0 99 0 - 7.1-20.4 Violated in 0 structures by 0.00 A. Peak 3910 from c13no.peaks (4.30, 1.93, 26.98 ppm; 4.24 A): 0 out of 6 assignments used, quality = 0.00: HA ALA 55 + HG LEU 418 far 0 87 0 - 6.8-9.8 HA ARG 108 + HG LEU 118 far 0 87 0 - 7.5-8.9 HB2 SER 111 + HG LEU 118 far 0 96 0 - 7.5-9.4 HA3 GLY 110 + HG LEU 118 far 0 89 0 - 8.0-9.6 HA LEU 122 + HG LEU 118 far 0 95 0 - 8.2-10.4 HB THR 56 + HG LEU 418 far 0 99 0 - 9.0-10.6 Violated in 20 structures by 2.28 A. Peak 3911 from c13no.peaks (7.66, 1.93, 26.98 ppm; 3.89 A): 0 out of 2 assignments used, quality = 0.00: H LEU 122 + HG LEU 118 far 0 96 0 - 6.1-7.9 HE21 GLN 64 + HG LEU 418 far 0 100 0 - 9.1-11.2 Violated in 20 structures by 3.28 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 1.6-1.9 3916/2.1=71, 3921/2.1=67, 1303/3.0=59, 3.0/888=51...(14) H GLU 114 - HG LEU 118 far 0 97 0 - 5.7-6.3 Violated in 0 structures by 0.00 A. Peak 3913 from c13no.peaks (7.96, 1.93, 26.98 ppm; 4.49 A): 1 out of 3 assignments used, quality = 0.98: H ALA 115 + HG LEU 118 OK 98 99 100 100 4.1-4.5 1286/2.1=70, 3.0/3888=70, ~3942=50, ~3884=50...(11) H VAL 104 - HG LEU 118 far 0 97 0 - 5.7-7.3 H GLY 121 - HG LEU 118 far 0 97 0 - 6.0-7.0 Violated in 1 structures by 0.00 A. Peak 3914 from c13no.peaks (6.90, 0.91, 23.43 ppm; 4.91 A increased from 4.62 A): 1 out of 5 assignments used, quality = 1.00: HE22 GLN 107 + QD2 LEU 118 OK 100 100 100 100 3.2-4.9 2.3/3934=94, 1244/2.1=91, 1.7/3915=85, 3.8/3933=74...(9) HE22 GLN 59 - QD2 LEU 418 far 0 93 0 - 6.7-8.6 HZ PHE 92 - QD2 LEU 118 far 0 99 0 - 7.0-9.1 QD PHE 92 - QD2 LEU 118 far 0 87 0 - 7.2-8.8 HE22 GLN 64 - QD2 LEU 418 far 0 60 0 - 8.3-10.5 Violated in 2 structures by 0.00 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 3.0-4.6 2.3/3934=91, 1.7/3914=75, 3.8/3933=69, ~1244=65...(13) H GLN 107 - QD2 LEU 118 far 2 85 3 - 4.8-6.3 H SER 111 - QD2 LEU 118 far 0 65 0 - 6.1-7.0 Violated in 0 structures by 0.00 A. Peak 3916 from c13no.peaks (7.84, 0.91, 23.43 ppm; 3.54 A): 1 out of 2 assignments used, quality = 0.99: H LEU 118 + QD2 LEU 118 OK 99 99 100 100 2.0-2.7 1305=70, 3.0/887=69, 3921/2.1=64, 3912/2.1=64...(13) H GLU 114 - QD2 LEU 118 far 0 97 0 - 5.2-6.0 Violated in 0 structures by 0.00 A. Peak 3917 from c13no.peaks (7.96, 0.91, 23.43 ppm; 5.08 A increased from 4.06 A): 2 out of 4 assignments used, quality = 0.97: H ALA 115 + QD2 LEU 118 OK 94 99 95 100 4.6-5.2 3913/2.1=88, 1286/2.1=85, 3.0/3937=84, ~3942=65...(15) H GLY 121 + QD2 LEU 118 OK 57 97 60 98 4.8-5.5 619/887=86, 1320/5.8=39, 621/6.4=34, 1321/6.2=34...(8) H VAL 104 - QD2 LEU 118 far 0 97 0 - 5.8-6.8 H GLY 128 - QD2 LEU 118 far 0 92 0 - 7.5-18.9 Violated in 0 structures by 0.00 A. Peak 3919 from c13no.peaks (6.90, 0.93, 26.66 ppm; 5.09 A): 1 out of 5 assignments used, quality = 1.00: HE22 GLN 107 + QD1 LEU 118 OK 100 100 100 100 2.3-4.1 2.3/3936=96, 3.8/3935=83, 3914/2.1=81, ~3934=70...(14) QD PHE 92 - QD1 LEU 118 far 0 87 0 - 5.5-7.5 HE22 GLN 59 - QD1 LEU 418 far 0 93 0 - 6.1-8.3 HZ PHE 92 - QD1 LEU 118 far 0 99 0 - 6.4-8.2 HE22 GLN 64 - QD1 LEU 418 far 0 60 0 - 8.8-11.5 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 97 100 98 100 1.8-3.9 2.3/3936=89, 3915/2.1=73, 3.8/3935=72, 1.7/3919=67...(13) H GLN 107 + QD1 LEU 118 OK 84 85 100 99 3.0-4.3 3.3/3935=81, 4.4/3936=60, ~3933=46, 528/3941=38...(9) H SER 111 - QD1 LEU 118 far 2 65 3 - 4.7-5.7 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 = 0.97: H LEU 118 + QD1 LEU 118 OK 97 99 98 100 3.3-3.6 3916/2.1=72, 3912/2.1=69, 1303/3.1=58, 586/3942=50...(15) H GLU 114 - QD1 LEU 118 far 0 97 0 - 5.0-6.2 Violated in 4 structures by 0.02 A. Peak 3922 from c13no.peaks (7.96, 0.93, 26.66 ppm; 4.58 A increased from 4.07 A): 2 out of 4 assignments used, quality = 0.98: H ALA 115 + QD1 LEU 118 OK 88 90 98 100 3.5-4.6 3.0/3942=86, 3913/2.1=74, 1286=72, ~3888=48...(17) H VAL 104 + QD1 LEU 118 OK 86 100 88 99 3.3-5.1 3.0/3941=80, 3907/3.1=46, ~3938=43, ~3593=34...(9) H GLY 121 - QD1 LEU 118 far 0 100 0 - 6.3-6.9 H GLY 128 - QD1 LEU 118 far 0 76 0 - 7.2-19.1 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 - 6.5-8.1 Violated in 20 structures by 3.20 A. Peak 3924 from c13no.peaks (4.46, 0.93, 26.66 ppm; 4.12 A): 1 out of 2 assignments used, quality = 0.88: HA PRO 109 + QD1 LEU 118 OK 88 100 90 99 3.1-4.4 2.3/3689=60, 3.6/3940=60, 2.3/3685=49, 3.8/3681=27...(12) HA PRO 126 - QD1 LEU 118 far 0 83 0 - 8.2-16.6 Violated in 1 structures by 0.01 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 - 7.2-8.6 HB3 LEU 96 - HG LEU 118 far 0 93 0 - 7.4-9.0 QG1 VAL 88 - HG LEU 118 far 0 65 0 - 9.4-11.0 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 - 6.3-8.5 QD1 LEU 93 - HG LEU 118 far 0 85 0 - 7.2-8.6 HB3 LEU 96 - HG LEU 118 far 0 100 0 - 7.4-9.0 QG1 VAL 88 - HG LEU 118 far 0 98 0 - 9.4-11.0 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 3.0-3.0 3.0=100 QB ALA 102 - HG LEU 118 far 0 81 0 - 9.3-10.4 Violated in 0 structures by 0.00 A. Peak 3928 from c13no.peaks (1.47, 0.93, 26.66 ppm; 3.25 A): 1 out of 2 assignments used, quality = 1.00: HB3 LEU 118 + QD1 LEU 118 OK 100 100 100 100 2.1-2.5 3.1=100 QB ALA 102 - QD1 LEU 118 far 0 81 0 - 6.8-7.8 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 - 3.9-6.4 HG LEU 122 - QD2 LEU 118 far 0 100 0 - 4.5-7.2 HB3 ARG 103 - QD2 LEU 118 far 0 78 0 - 5.6-7.3 HB3 GLU 113 - QD2 LEU 118 far 0 83 0 - 6.2-8.1 HB3 GLU 125 - QD2 LEU 118 far 0 100 0 - 8.0-13.7 HB2 LEU 93 - QD2 LEU 118 far 0 99 0 - 8.4-10.7 HB3 GLN 101 - QD2 LEU 118 far 0 96 0 - 9.4-10.5 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 23 65 65 54 1.8-4.3 3.0/3941=27, ~3593=13, ~3938=11, 4.0/3922=7...(6) HB3 ARG 103 - QD1 LEU 118 far 0 78 0 - 4.1-6.3 HG LEU 122 - QD1 LEU 118 far 0 100 0 - 4.8-7.3 HB2 LEU 93 - QD1 LEU 118 far 0 99 0 - 6.1-8.5 HB3 GLN 101 - QD1 LEU 118 far 0 96 0 - 7.2-8.6 HB3 GLU 113 - QD1 LEU 118 far 0 83 0 - 7.4-9.0 HB3 GLU 125 - QD1 LEU 118 far 0 100 0 - 9.6-14.1 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 10 assignments used, quality = 0.99: HB2 LEU 118 + QD1 LEU 118 OK 98 100 100 98 2.1-2.4 3.1=88, 1303/3921=33, ~887=21, ~530=21...(10) HG2 PRO 109 + QD1 LEU 118 OK 50 92 58 94 1.8-3.5 2.3/3940=44, 2.3/3689=39, 2.3/3685=26, 3.8/3924=25...(13) QB GLU 114 - QD1 LEU 118 far 5 99 5 - 2.9-4.6 QB GLN 105 - QD1 LEU 118 far 0 68 0 - 5.2-5.9 QB GLN 59 - QD1 LEU 418 far 0 97 0 - 5.3-9.3 HB2 GLU 60 - QD1 LEU 418 far 0 100 0 - 7.7-9.0 HB2 PRO 112 - QD1 LEU 118 far 0 76 0 - 7.7-9.1 QG GLU 90 - QD1 LEU 118 far 0 85 0 - 8.8-10.9 HG3 PRO 97 - QD1 LEU 118 far 0 81 0 - 9.6-11.6 QB GLN 59 - QD1 LEU 118 far 0 97 0 - 9.7-14.0 Violated in 0 structures by 0.00 A. Peak 3932 from c13no.peaks (2.13, 0.91, 23.43 ppm; 3.31 A): 2 out of 8 assignments used, quality = 1.00: HB2 LEU 118 + QD2 LEU 118 OK 99 99 100 100 3.2-3.2 3.1=100 QB GLU 114 + QD2 LEU 118 OK 37 95 58 69 2.8-4.1 2.5/3882=28, 3880=26, 5.6/3937=19, 3880/2.1=16 HG2 PRO 109 - QD2 LEU 118 far 0 81 0 - 4.0-5.7 QB GLN 59 - QD2 LEU 418 far 0 89 0 - 5.7-9.7 HB2 GLU 60 - QD2 LEU 418 far 0 100 0 - 6.5-8.3 QG GLU 53 - QD2 LEU 418 far 0 68 0 - 7.9-9.8 HB2 PRO 112 - QD2 LEU 118 far 0 60 0 - 8.7-9.7 QB GLN 59 - QD2 LEU 118 far 0 89 0 - 9.9-14.1 Violated in 0 structures by 0.00 A. Peak 3933 from c13no.peaks (2.30, 0.91, 23.43 ppm; 3.75 A increased from 3.53 A): 1 out of 3 assignments used, quality = 0.87: QB GLN 107 + QD2 LEU 118 OK 87 100 88 99 2.3-4.0 3935/2.1=78, 2.1/3934=70, ~3936=42, 3615=42...(9) QG GLU 125 - QD2 LEU 118 far 0 100 0 - 7.4-12.9 HB2 PRO 126 - QD2 LEU 118 far 0 97 0 - 7.4-18.1 Violated in 3 structures by 0.02 A. Peak 3934 from c13no.peaks (2.44, 0.91, 23.43 ppm; 3.71 A): 1 out of 3 assignments used, quality = 0.97: QG GLN 107 + QD2 LEU 118 OK 97 100 98 100 1.9-3.8 3936/2.1=69, 2.1/3933=68, 3618=45, 2.3/3915=45...(13) HG2 GLU 113 - QD2 LEU 118 far 0 65 0 - 7.0-9.7 HG3 GLN 59 - QD2 LEU 418 far 0 97 0 - 8.1-10.7 Violated in 2 structures by 0.01 A. Peak 3935 from c13no.peaks (2.30, 0.93, 26.66 ppm; 3.38 A): 1 out of 4 assignments used, quality = 0.96: QB GLN 107 + QD1 LEU 118 OK 96 100 98 99 1.7-3.3 2.1/3936=58, 3933/2.1=57, 3615=46, ~3934=34...(14) HB2 PRO 126 - QD1 LEU 118 far 0 97 0 - 8.4-18.3 HG2 PRO 97 - QD1 LEU 118 far 0 87 0 - 8.8-10.5 QG GLU 125 - QD1 LEU 118 far 0 100 0 - 9.1-13.1 Violated in 1 structures by 0.01 A. Peak 3936 from c13no.peaks (2.44, 0.93, 26.66 ppm; 3.70 A): 1 out of 3 assignments used, quality = 1.00: QG GLN 107 + QD1 LEU 118 OK 100 100 100 100 1.8-3.5 2.1/3935=76, 3934/2.1=68, 3618=53, ~3933=40...(18) HG3 GLN 59 - QD1 LEU 418 far 0 97 0 - 7.0-10.1 HG2 GLU 113 - QD1 LEU 118 far 0 65 0 - 7.9-9.3 Violated in 0 structures by 0.00 A. Peak 3937 from c13no.peaks (3.95, 0.91, 23.43 ppm; 4.06 A increased from 3.83 A): 1 out of 9 assignments used, quality = 0.93: HA ALA 115 + QD2 LEU 118 OK 93 93 100 100 3.5-4.0 3942/2.1=86, 3888/2.1=72, 586/3916=57, ~3913=33...(15) QA GLY 121 - QD2 LEU 118 far 0 68 0 - 4.6-6.2 QA GLY 127 - QD2 LEU 118 far 0 89 0 - 5.6-16.0 HA ALA 116 - QD2 LEU 118 far 0 68 0 - 5.7-6.5 QA GLY 106 - QD2 LEU 118 far 0 100 0 - 6.3-7.7 HA GLN 105 - QD2 LEU 118 far 0 76 0 - 6.7-8.0 HA PRO 112 - QD2 LEU 118 far 0 60 0 - 7.1-8.3 HA GLN 59 - QD2 LEU 418 far 0 100 0 - 8.7-11.4 HA LEU 89 - QD2 LEU 118 far 0 92 0 - 9.1-10.9 Violated in 1 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 9 assignments used, quality = 0.81: HA VAL 104 + QD2 LEU 118 OK 81 89 93 99 3.7-4.5 3586/3.1=50, 3941/2.1=49, ~3593=44, 3588/3934=43...(12) QA GLY 128 - QD2 LEU 118 far 0 73 0 - 5.5-16.5 HA GLU 54 - QD2 LEU 418 far 0 89 0 - 6.5-10.3 HA GLU 113 - QD2 LEU 118 far 0 90 0 - 6.6-7.8 HD3 PRO 58 - QD2 LEU 418 far 0 100 0 - 6.8-7.9 HA2 GLY 110 - QD2 LEU 118 far 0 100 0 - 7.1-9.1 HD2 PRO 126 - QD2 LEU 118 far 0 99 0 - 8.8-15.9 HD3 PRO 112 - QD2 LEU 118 far 0 99 0 - 9.3-9.8 HA3 GLY 94 - QD2 LEU 118 far 0 68 0 - 9.8-11.8 Violated in 3 structures by 0.04 A. Peak 3939 from c13no.peaks (3.64, 0.91, 23.43 ppm; 5.43 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 4.1-5.4 3940/2.1=100, ~3689=76, ~3685=66, ~3681=47...(11) Violated in 1 structures by 0.00 A. Peak 3940 from c13no.peaks (3.64, 0.93, 26.66 ppm; 3.66 A): 1 out of 1 assignment used, quality = 0.75: HD2 PRO 109 + QD1 LEU 118 OK 75 76 100 99 2.2-3.2 3675=61, 3.0/3689=45, 3.6/3924=42, 3.0/3685=34...(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 = 0.95: HA VAL 104 + QD1 LEU 118 OK 95 99 100 95 1.7-2.7 3586/3.1=38, 3588/3936=32, 3938/2.1=28, ~3593=28...(13) HA2 GLY 110 - QD1 LEU 118 far 0 63 0 - 6.4-7.3 HD3 PRO 58 - QD1 LEU 418 far 0 73 0 - 7.0-8.2 HA GLU 113 - QD1 LEU 118 far 0 99 0 - 7.1-8.1 HA3 GLY 94 - QD1 LEU 118 far 0 100 0 - 7.4-9.7 HD3 PRO 112 - QD1 LEU 118 far 0 92 0 - 7.8-9.1 HD2 PRO 97 - QD1 LEU 118 far 0 65 0 - 9.3-10.8 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 9 assignments used, quality = 0.97: HA ALA 115 + QD1 LEU 118 OK 97 99 100 98 1.8-2.7 3884=55, 3888/2.1=53, 3937/2.1=47, 586/3921=37...(14) HA GLN 105 - QD1 LEU 118 far 0 60 0 - 4.1-5.5 QA GLY 106 - QD1 LEU 118 far 0 99 0 - 4.9-6.1 HA ALA 116 - QD1 LEU 118 far 0 83 0 - 5.4-6.4 QA GLY 127 - QD1 LEU 118 far 0 76 0 - 6.8-16.0 HA LEU 89 - QD1 LEU 118 far 0 98 0 - 7.7-10.1 HA GLN 59 - QD1 LEU 418 far 0 97 0 - 8.0-11.5 HA GLN 59 - QD1 LEU 118 far 0 97 0 - 9.9-13.8 HA GLN 91 - QD1 LEU 118 far 0 71 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 3943 from c13no.peaks (3.49, 1.93, 26.98 ppm; 4.42 A): 0 out of 1 assignment used, quality = 0.00: HA VAL 119 + HG LEU 118 far 0 100 0 - 5.6-6.1 Violated in 20 structures by 1.49 A. Peak 3944 from c13no.peaks (1.90, 3.49, 67.15 ppm; 3.95 A): 1 out of 6 assignments used, quality = 0.25: HG LEU 96 + HA VAL 119 OK 25 76 33 99 3.3-7.0 2.1/3947=47, 2.1/3948=38, ~3951=36, ~3949=35...(13) HB3 ARG 103 - HA VAL 119 far 0 85 0 - 5.0-7.0 HB2 ARG 124 - HA VAL 119 far 0 100 0 - 8.0-10.8 QB ALA 61 - HA VAL 119 far 0 100 0 - 8.7-10.5 HB3 PRO 109 - HA VAL 119 far 0 97 0 - 8.8-10.4 QB ALA 61 - HA VAL 419 far 0 100 0 - 9.6-12.1 Violated in 18 structures by 1.85 A. Peak 3945 from c13no.peaks (1.58, 3.49, 67.15 ppm; 4.61 A): 2 out of 3 assignments used, quality = 0.93: HG12 ILE 100 + HA VAL 119 OK 91 100 93 98 3.1-5.1 2.1/2730=72, 3953/3958=71, 3468/3947=42, 3469/3948=36...(6) HB3 LEU 122 + HA VAL 119 OK 27 99 28 100 3.7-5.8 3.1/4006=83, 1.8/1882=82, 3.0/4002=64, 1327/616=61...(8) QB ALA 63 - HA VAL 419 far 0 63 0 - 10.0-11.7 Violated in 1 structures by 0.01 A. Peak 3946 from c13no.peaks (0.90, 3.49, 67.15 ppm; 3.38 A increased from 3.18 A): 4 out of 8 assignments used, quality = 0.93: QG2 ILE 100 + HA VAL 119 OK 62 100 88 71 1.9-3.7 3.0/2730=33, 3.2/3945=25, 1675/616=23, ~3953=14...(7) QD1 LEU 122 + HA VAL 119 OK 52 63 90 92 1.8-3.4 4006=62, 2.1/4002=37, 3.1/1882=35, 4.8/616=25...(7) QD1 ILE 100 + HA VAL 119 OK 43 89 65 75 2.3-3.9 2730=36, 2.1/3945=29, ~3953=21, 3472/3948=20 QQG VAL 104 + HA VAL 119 OK 32 71 83 54 2.2-4.1 3591/3947=20, 3592/3948=14, 3593/6.0=13, 3585/616=12...(6) QD2 LEU 122 - HA VAL 119 far 2 60 3 - 3.5-5.6 HB3 LEU 96 - HA VAL 119 far 0 76 0 - 4.6-6.0 QD2 LEU 118 - HA VAL 119 far 0 87 0 - 5.9-6.1 QD1 ILE 100 - HA VAL 419 far 0 89 0 - 8.6-10.0 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 = 0.97: QD1 LEU 96 + HA VAL 119 OK 97 99 98 100 3.2-4.6 2.1/3944=94, 3319/3958=89, 1754/3.2=83, 1314/3.0=70...(15) 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 2 assignments used, quality = 0.99: QD2 LEU 96 + HA VAL 119 OK 99 99 100 100 3.6-4.8 2.1/3944=98, 1744/3958=95, 1753/3.2=92, 2.1/3947=87...(15) QD2 LEU 96 - HA VAL 419 far 0 99 0 - 9.0-10.3 Violated in 0 structures by 0.00 A. Peak 3949 from c13no.peaks (-0.07, 1.09, 24.72 ppm; 3.29 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 96 + QG1 VAL 119 OK 100 100 100 100 1.4-1.8 1744=92, 2.1/3951=67, 2.1/3952=61, 1753/2.1=61...(14) QD2 LEU 96 - QG1 VAL 419 far 0 100 0 - 6.2-7.7 Violated in 0 structures by 0.00 A. Peak 3950 from c13no.peaks (0.28, 1.09, 24.72 ppm; 4.14 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 62 + QG1 VAL 119 far 0 100 0 - 5.7-8.5 QD2 LEU 62 + QG1 VAL 419 far 0 100 0 - 7.3-9.7 Violated in 20 structures by 2.88 A. Peak 3951 from c13no.peaks (0.53, 1.09, 24.72 ppm; 3.20 A): 1 out of 2 assignments used, quality = 0.99: QD1 LEU 96 + QG1 VAL 119 OK 99 99 100 100 1.5-1.8 3319=87, 2.1/3949=62, 2.1/3952=58, 1754/2.1=34...(12) QD1 LEU 96 - QG1 VAL 419 far 0 99 0 - 8.1-9.4 Violated in 0 structures by 0.00 A. Peak 3952 from c13no.peaks (1.85, 1.09, 24.72 ppm; 3.43 A): 1 out of 5 assignments used, quality = 0.83: HG LEU 96 + QG1 VAL 119 OK 83 85 100 98 1.6-3.5 2.1/3951=71, 2.1/3949=69, ~1753=36, ~1754=34...(8) HB2 LEU 122 - QG1 VAL 119 far 2 99 3 - 3.2-6.9 HG2 ARG 103 - QG1 VAL 119 far 0 78 0 - 4.4-8.4 HG LEU 96 - QG1 VAL 419 far 0 85 0 - 8.6-10.9 HG2 GLN 91 - QG1 VAL 119 far 0 89 0 - 9.7-11.7 Violated in 2 structures by 0.00 A. Peak 3953 from c13no.peaks (1.58, 1.09, 24.72 ppm; 4.14 A increased from 3.90 A): 1 out of 5 assignments used, quality = 0.87: HG12 ILE 100 + QG1 VAL 119 OK 87 100 95 92 1.8-4.4 3468/3951=50, 3469/3949=44, 3945/3958=39, ~2730=33...(7) HB3 LEU 122 - QG1 VAL 119 far 0 99 0 - 4.3-7.6 QB ALA 63 - QG1 VAL 419 far 0 63 0 - 6.0-8.2 QB ALA 63 - QG1 VAL 119 far 0 63 0 - 9.2-10.9 HG12 ILE 100 - QG1 VAL 419 far 0 100 0 - 9.4-11.2 Violated in 4 structures by 0.02 A. Peak 3955 from c13no.peaks (1.95, 0.98, 21.81 ppm; 4.07 A increased from 3.83 A): 1 out of 13 assignments used, quality = 0.71: QB ARG 123 + QG2 VAL 119 OK 71 81 100 88 2.2-3.9 2.3/4025=77, 5.5/3978=27, 4031/1761=25, 6.2/3956=5 HG LEU 122 - QG2 VAL 119 far 7 87 8 - 3.9-6.2 HB VAL 104 - QG2 VAL 119 far 0 95 0 - 5.0-7.5 HG LEU 118 - QG2 VAL 119 far 0 87 0 - 5.8-6.7 QB ARG 123 - QG2 VAL 419 far 0 81 0 - 6.3-8.4 HB3 GLU 125 - QG2 VAL 119 far 0 89 0 - 6.6-10.7 HB3 GLN 101 - QG2 VAL 119 far 0 100 0 - 6.8-8.3 HB2 GLU 53 - QG2 VAL 419 far 0 81 0 - 7.1-8.9 HB3 PRO 126 - QG2 VAL 119 far 0 60 0 - 8.3-13.3 HB3 GLU 125 - QG2 VAL 419 far 0 89 0 - 8.6-15.3 HB2 GLU 53 - QG2 VAL 119 far 0 81 0 - 9.1-11.5 HG LEU 122 - QG2 VAL 419 far 0 87 0 - 9.7-13.1 HB2 LEU 93 - QG2 VAL 119 far 0 78 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 3956 from c13no.peaks (1.85, 0.98, 21.81 ppm; 4.78 A increased from 3.82 A): 2 out of 4 assignments used, quality = 0.85: HG LEU 96 + QG2 VAL 119 OK 81 85 95 100 3.1-4.7 3952/2.1=98, 2.1/1753=97, 2.1/1754=94, ~3951=73...(10) HB2 LEU 122 + QG2 VAL 119 OK 25 99 25 99 3.7-6.6 1882/3.2=68, 1326/3978=61, ~4006=39, ~1879=39...(11) HG2 ARG 103 - QG2 VAL 119 far 0 78 0 - 5.6-8.8 HG LEU 96 - QG2 VAL 419 far 0 85 0 - 7.6-9.0 Violated in 0 structures by 0.00 A. Peak 3957 from c13no.peaks (2.79, 0.98, 21.81 ppm; 4.80 A): 1 out of 4 assignments used, quality = 0.86: HB2 ASP 120 + QG2 VAL 119 OK 86 89 98 100 2.6-4.7 1491=84, 804/806=81, 1.8/1488=79, 3.0/1761=79...(10) QB TYR 52 - QG2 VAL 119 far 2 100 3 - 4.9-6.0 QB TYR 52 - QG2 VAL 419 far 0 100 0 - 5.3-6.3 HB2 ASP 120 - QG2 VAL 419 far 0 89 0 - 7.5-10.1 Violated in 0 structures by 0.00 A. Peak 3958 from c13no.peaks (3.49, 1.09, 24.72 ppm; 3.12 A): 1 out of 1 assignment used, quality = 0.99: HA VAL 119 + QG1 VAL 119 OK 99 100 100 99 2.0-2.9 3.2=93, 3.0/3969=51, 3947/3319=22, ~3979=21...(11) Violated in 0 structures by 0.00 A. Peak 3959 from c13no.peaks (3.92, 1.09, 24.72 ppm; 3.61 A): 1 out of 5 assignments used, quality = 0.97: HA ALA 116 + QG1 VAL 119 OK 97 98 100 99 1.5-3.6 3883=70, 1759/2.1=58, 3960/2.1=48, 584/1312=33...(10) HA ALA 115 - QG1 VAL 119 poor 16 81 20 - 3.5-4.8 HD2 PRO 98 - QG1 VAL 119 far 0 87 0 - 7.4-9.2 HA ALA 116 - QG1 VAL 419 far 0 98 0 - 8.7-9.9 HA LEU 89 - QG1 VAL 119 far 0 83 0 - 8.7-10.5 Violated in 1 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 2.0-4.3 3959/2.1=90, 1759/2.1=82, 624/805=50, 584/3967=43...(7) HA ALA 115 - HB VAL 119 far 0 81 0 - 4.9-7.1 HD2 PRO 98 - HB VAL 119 far 0 87 0 - 8.9-11.7 Violated in 1 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 3.2-4.1 616=99, 3995/4006=77, 1324/4002=67, 1326/1882=63...(13) HE21 GLN 101 - HA VAL 119 far 0 60 0 - 7.8-9.6 Violated in 0 structures by 0.00 A. Peak 3964 from c13no.peaks (7.90, 3.49, 67.15 ppm; 3.76 A): 1 out of 1 assignment used, quality = 1.00: H VAL 119 + HA VAL 119 OK 100 100 100 100 2.7-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 3965 from c13no.peaks (8.40, 3.49, 67.15 ppm; 4.41 A): 1 out of 2 assignments used, quality = 0.95: H ASP 120 + HA VAL 119 OK 95 95 100 100 3.4-3.5 3.6=100 H ALA 55 - HA VAL 419 far 0 100 0 - 9.6-10.9 Violated in 0 structures by 0.00 A. Peak 3966 from c13no.peaks (6.90, 2.27, 32.13 ppm; 5.50 A increased from 4.66 A): 2 out of 6 assignments used, quality = 0.88: HE22 GLN 59 + HB VAL 419 OK 79 90 93 94 2.6-5.7 3976/2.1=67, 3972/2.1=52, 627/4.0=52, 3892/3890=15...(6) HZ PHE 92 + HB VAL 119 OK 42 99 43 100 4.8-6.4 174/2.1=98, ~163=76, ~3973=75, ~3977=59...(6) QD PHE 92 - HB VAL 119 far 0 83 0 - 6.7-8.4 HE22 GLN 107 - HB VAL 119 far 0 100 0 - 7.9-10.1 HE22 GLN 59 - HB VAL 119 far 0 90 0 - 8.7-11.7 HZ PHE 92 - HB VAL 419 far 0 99 0 - 8.9-11.9 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 2.1-3.5 1309=90, 1312/2.1=81, 3979/2.1=66, 599/805=58...(10) Violated in 0 structures by 0.00 A. Peak 3968 from c13no.peaks (8.40, 2.27, 32.13 ppm; 4.25 A increased from 3.78 A): 1 out of 2 assignments used, quality = 0.92: H ASP 120 + HB VAL 119 OK 92 95 98 100 2.3-4.3 4.3=98, 3981/2.1=80, 599/3967=65, ~1761=40...(9) H ALA 55 - HB VAL 419 far 0 100 0 - 7.7-11.0 Violated in 3 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 = 0.91: H VAL 119 + QG1 VAL 119 OK 91 99 93 100 1.5-3.1 1312=96, 1309/2.1=47, 3.0/3958=46, 3979/2.1=44...(12) H GLY 128 - QG1 VAL 119 far 0 60 0 - 9.0-15.3 H GLN 91 - QG1 VAL 119 far 0 99 0 - 9.9-11.4 Violated in 2 structures by 0.02 A. Peak 3970 from c13no.peaks (8.40, 1.09, 24.72 ppm; 4.18 A increased from 3.94 A): 1 out of 4 assignments used, quality = 0.95: H ASP 120 + QG1 VAL 119 OK 95 95 100 100 2.6-4.3 4.1=100 H ALA 55 - QG1 VAL 419 far 0 100 0 - 7.2-9.9 H ASP 120 - QG1 VAL 419 far 0 95 0 - 9.8-11.6 H ALA 55 - QG1 VAL 119 far 0 100 0 - 9.9-12.3 Violated in 3 structures by 0.01 A. Peak 3972 from c13no.peaks (6.91, 1.09, 24.72 ppm; 3.55 A): 2 out of 9 assignments used, quality = 0.87: HE22 GLN 59 + QG1 VAL 419 OK 69 99 85 81 1.9-4.3 3976/2.1=34, 627/1312=25, 3353/3319=22, 3892/3883=18...(9) HZ PHE 92 + QG1 VAL 119 OK 59 92 65 98 2.5-4.9 174=68, 2.2/163=56, 183/3949=36, 182/3951=36...(10) QD PHE 92 - QG1 VAL 119 far 0 97 0 - 4.6-5.9 H LEU 96 - QG1 VAL 119 far 0 63 0 - 5.1-6.2 HE22 GLN 107 - QG1 VAL 119 far 0 99 0 - 6.2-7.7 HZ PHE 92 - QG1 VAL 419 far 0 92 0 - 7.0-9.9 HE22 GLN 59 - QG1 VAL 119 far 0 99 0 - 7.2-9.4 QD PHE 92 - QG1 VAL 419 far 0 97 0 - 8.3-10.4 H LEU 96 - QG1 VAL 419 far 0 63 0 - 8.7-11.8 Violated in 0 structures by 0.00 A. Peak 3973 from c13no.peaks (7.05, 1.09, 24.72 ppm; 4.06 A increased from 3.61 A): 1 out of 4 assignments used, quality = 0.94: QE PHE 92 + QG1 VAL 119 OK 94 99 95 100 2.8-4.2 163=99, 2.2/174=73, 165/3951=60, 167/3949=55...(10) QE PHE 92 - QG1 VAL 419 far 0 99 0 - 6.8-9.1 HD2 HIS 51 - QG1 VAL 419 far 0 85 0 - 9.5-13.3 HD2 HIS 51 - QG1 VAL 119 far 0 85 0 - 9.8-11.5 Violated in 2 structures by 0.01 A. Peak 3974 from c13no.peaks (6.55, 0.98, 21.81 ppm; 4.11 A): 2 out of 2 assignments used, quality = 0.96: QE TYR 52 + QG2 VAL 419 OK 90 96 100 94 2.7-4.2 238=53, 48/1760=42, 2160/1758=25, 4040/4025=21...(12) QE TYR 52 + QG2 VAL 119 OK 65 96 73 94 3.3-4.9 240/1753=56, 238=39, 2.2/250=35, 3975/2.1=23...(10) Violated in 0 structures by 0.00 A. Peak 3975 from c13no.peaks (6.55, 1.09, 24.72 ppm; 5.50 A increased from 5.13 A): 2 out of 2 assignments used, quality = 0.93: QE TYR 52 + QG1 VAL 119 OK 81 96 88 97 4.0-5.8 240/3949=86, ~250=42, 3974/2.1=41, 230/2133=31 QE TYR 52 + QG1 VAL 419 OK 64 96 80 84 4.4-6.2 3974/2.1=57, ~250=25, 2168/2133=17, 2179/606=15...(7) Violated in 0 structures by 0.00 A. Peak 3976 from c13no.peaks (6.91, 0.98, 21.81 ppm; 4.47 A increased from 3.97 A): 2 out of 9 assignments used, quality = 0.89: HE22 GLN 59 + QG2 VAL 419 OK 84 99 90 94 1.8-4.6 3972/2.1=49, 866/2156=44, 627/3.9=39, 3966/2.1=32...(10) HZ PHE 92 + QG2 VAL 119 OK 30 92 33 100 4.2-5.1 174/2.1=78, ~163=54, 183/1753=54, 2.2/3977=54...(12) H LEU 96 - QG2 VAL 119 far 0 63 0 - 6.3-7.4 QD PHE 92 - QG2 VAL 119 far 0 97 0 - 6.4-7.3 HE22 GLN 59 - QG2 VAL 119 far 0 99 0 - 6.5-8.7 HZ PHE 92 - QG2 VAL 419 far 0 92 0 - 7.0-9.0 HE22 GLN 107 - QG2 VAL 119 far 0 99 0 - 7.7-9.3 H LEU 96 - QG2 VAL 419 far 0 63 0 - 8.2-9.9 QD PHE 92 - QG2 VAL 419 far 0 97 0 - 8.5-9.9 Violated in 0 structures by 0.00 A. Peak 3977 from c13no.peaks (7.05, 0.98, 21.81 ppm; 5.34 A increased from 4.50 A): 1 out of 4 assignments used, quality = 0.90: QE PHE 92 + QG2 VAL 119 OK 90 100 90 100 4.6-5.6 163/2.1=98, 167/1753=82, ~174=74, 165/1754=74...(14) QE PHE 92 - QG2 VAL 419 far 0 100 0 - 6.9-8.6 QD PHE 50 - QG2 VAL 419 far 0 76 0 - 9.3-10.4 HD2 HIS 51 - QG2 VAL 419 far 0 97 0 - 9.5-11.5 Violated in 3 structures by 0.02 A. Peak 3978 from c13no.peaks (7.65, 0.98, 21.81 ppm; 5.02 A): 1 out of 3 assignments used, quality = 0.92: H LEU 122 + QG2 VAL 119 OK 92 100 93 100 4.5-5.2 616/3.2=78, 1328/2.1=66, 594/806=66, 614/1761=54...(11) HE21 GLN 101 - QG2 VAL 119 far 0 60 0 - 7.3-9.0 HE21 GLN 64 - QG2 VAL 419 far 0 100 0 - 9.4-11.6 Violated in 3 structures by 0.01 A. Peak 3979 from c13no.peaks (7.90, 0.98, 21.81 ppm; 3.67 A): 1 out of 2 assignments used, quality = 1.00: H VAL 119 + QG2 VAL 119 OK 100 100 100 100 2.8-3.7 1312/2.1=84, 3.9=82, 1309/2.1=70, 599/806=52...(15) H VAL 119 - QG2 VAL 419 far 0 100 0 - 9.4-10.4 Violated in 1 structures by 0.00 A. Peak 3981 from c13no.peaks (8.40, 0.98, 21.81 ppm; 3.89 A): 1 out of 4 assignments used, quality = 0.95: H ASP 120 + QG2 VAL 119 OK 95 95 100 100 1.9-3.4 806=95, 805/2.1=79, 3.0/1761=56, 599/3979=55...(13) H ALA 55 - QG2 VAL 419 far 0 100 0 - 6.1-7.8 H ASP 120 - QG2 VAL 419 far 0 95 0 - 8.5-9.9 H ALA 55 - QG2 VAL 119 far 0 100 0 - 9.1-11.5 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 2.6-2.9 2.5=100 HE21 GLN 101 - QA GLY 106 far 0 39 0 - 7.2-11.5 HE21 GLN 59 - QA GLY 421 far 0 57 0 - 8.7-10.7 H LEU 122 - QA GLY 106 far 0 70 0 - 9.2-11.5 Violated in 0 structures by 0.00 A. Peak 3983 from c13no.peaks (7.97, 3.98, 46.40 ppm; 3.63 A): 1 out of 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 - 5.4-5.9 H VAL 104 - QA GLY 121 far 0 99 0 - 7.4-9.5 H ALA 115 - QA GLY 121 far 0 71 0 - 9.8-11.5 Violated in 0 structures by 0.00 A. Peak 3984 from c13no.peaks (7.65, 4.31, 56.18 ppm; 3.71 A): 1 out of 1 assignment used, quality = 1.00: H LEU 122 + HA LEU 122 OK 100 100 100 100 2.8-2.9 2.9=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=98, 603/2.9=58, 5.1/564=29, 1884/3.0=29...(12) Violated in 1 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 2.2-2.7 1326=86, 1324/3.0=67, 1327/1.8=66, 3995/3.1=54...(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 3 assignments used, quality = 0.99: H LEU 122 + HB3 LEU 122 OK 99 100 100 99 3.5-3.7 4.0=99 HE21 GLN 59 - HB3 LEU 422 far 0 78 0 - 8.7-11.5 HE21 GLN 101 - HB3 LEU 122 far 0 85 0 - 9.3-13.7 Violated in 0 structures by 0.00 A. Peak 3988 from c13no.peaks (7.65, 1.93, 26.66 ppm; 3.82 A): 1 out of 2 assignments used, quality = 1.00: H LEU 122 + HG LEU 122 OK 100 100 100 100 2.0-2.8 1324=99, 1326/3.0=74, 3995/2.1=72, 3991/2.1=62...(14) HE21 GLN 59 - HG LEU 422 far 0 57 0 - 7.3-10.6 Violated in 0 structures by 0.00 A. Peak 3989 from c13no.peaks (7.83, 1.93, 26.66 ppm; 4.46 A increased from 4.20 A): 1 out of 2 assignments used, quality = 0.58: H ARG 123 + HG LEU 122 OK 58 60 98 100 2.0-4.5 593/1324=77, 3992/2.1=61, 5.4=56, 1881/3.0=54...(17) H LEU 118 - HG LEU 122 far 0 100 0 - 5.6-7.3 Violated in 1 structures by 0.00 A. Peak 3990 from c13no.peaks (7.93, 1.93, 26.66 ppm; 4.65 A): 0 out of 2 assignments used, quality = 0.00: H GLY 128 + HG LEU 122 far 0 99 0 - 5.9-17.4 H ALA 115 + HG LEU 122 far 0 95 0 - 9.9-11.6 Violated in 20 structures by 4.11 A. Peak 3991 from c13no.peaks (7.65, 0.87, 23.10 ppm; 4.13 A increased from 3.89 A): 1 out of 4 assignments used, quality = 1.00: H LEU 122 + QD2 LEU 122 OK 100 100 100 100 3.0-4.0 1324/2.1=95, 3995/2.1=81, 1326/3.1=80, 2.9/565=75...(16) HE21 GLN 59 - QD2 LEU 422 far 0 57 0 - 7.4-10.5 HE21 GLN 101 - QD2 LEU 122 far 0 65 0 - 8.1-11.5 H PHE 47 - QD2 LEU 86 far 0 78 0 - 8.3-9.8 Violated in 0 structures by 0.00 A. Peak 3992 from c13no.peaks (7.83, 0.87, 23.10 ppm; 5.00 A increased from 4.21 A): 1 out of 5 assignments used, quality = 0.60: H ARG 123 + QD2 LEU 122 OK 60 60 100 100 2.3-5.0 5.1=95, 3989/2.1=87, 3.6/565=84, 593/3991=71...(15) H GLN 82 - QD2 LEU 86 far 0 65 0 - 5.9-7.0 H LEU 118 - QD2 LEU 122 far 0 100 0 - 6.2-8.0 H ALA 43 - QD2 LEU 86 far 0 48 0 - 8.4-9.3 H ARG 123 - QD2 LEU 422 far 0 60 0 - 9.5-17.4 Violated in 0 structures by 0.00 A. Peak 3994 from c13no.peaks (7.36, 0.87, 26.66 ppm; 4.60 A): 2 out of 2 assignments used, quality = 0.97: H ARG 103 + QD1 LEU 122 OK 95 99 100 96 2.6-3.9 3560/4007=55, 3566/3556=41, 3496/4005=31, 3568/3543=29...(10) H ILE 100 + QD1 LEU 122 OK 48 100 58 83 4.0-6.2 3.0/4005=79, ~425=8, ~423=8, 3495/431=6 Violated in 0 structures by 0.00 A. Peak 3995 from c13no.peaks (7.66, 0.87, 26.66 ppm; 3.58 A increased from 3.37 A): 1 out of 1 assignment used, quality = 0.87: H LEU 122 + QD1 LEU 122 OK 87 97 90 100 3.0-3.7 1324/2.1=81, 1326/4014=72, 3991/2.1=53, 1327/4013=49...(16) Violated in 5 structures by 0.03 A. Peak 3996 from c13no.peaks (7.93, 0.87, 26.66 ppm; 4.14 A): 0 out of 2 assignments used, quality = 0.00: H GLY 128 + QD1 LEU 122 far 0 99 0 - 4.5-15.6 H ALA 115 + QD1 LEU 122 far 0 95 0 - 7.5-10.1 Violated in 20 structures by 3.01 A. Peak 3997 from c13no.peaks (8.54, 0.89, 23.10 ppm; 4.20 A): 0 out of 3 assignments used, quality = 0.00: H SER 79 + QD2 LEU 86 far 0 100 0 - 6.7-8.7 H LEU 68 + QD2 LEU 86 far 0 60 0 - 7.5-8.9 H LEU 68 + QD2 LEU 386 far 0 60 0 - 8.0-9.7 Violated in 20 structures by 2.59 A. Peak 3998 from c13no.peaks (1.58, 1.85, 42.42 ppm; 2.81 A): 1 out of 2 assignments used, quality = 0.99: HB3 LEU 122 + HB2 LEU 122 OK 99 99 100 100 1.8-1.8 1.8=100 HG12 ILE 100 - HB2 LEU 122 far 0 100 0 - 5.0-8.5 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 10 81 13 - 2.5-5.4 HG LEU 96 - HB3 LEU 122 far 0 83 0 - 6.6-12.0 Violated in 0 structures by 0.00 A. Peak 4000 from c13no.peaks (1.94, 1.57, 42.42 ppm; 3.43 A): 2 out of 6 assignments used, quality = 0.99: HG LEU 122 + HB3 LEU 122 OK 98 98 100 100 2.9-3.0 3.0=100 HB3 ARG 103 + HB3 LEU 122 OK 24 65 55 66 2.0-5.5 3556/3.1=19, ~4007=15, 3556/3.1=14, ~3543=13...(11) HB3 GLU 125 - HB3 LEU 122 far 0 99 0 - 4.6-9.6 HB VAL 104 - HB3 LEU 122 far 0 78 0 - 5.5-10.2 HG LEU 118 - HB3 LEU 122 far 0 98 0 - 7.7-10.5 HB3 GLN 101 - HB3 LEU 122 far 0 99 0 - 7.7-10.9 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 - 7.7-10.0 Violated in 0 structures by 0.00 A. Peak 4002 from c13no.peaks (3.49, 1.93, 26.66 ppm; 4.66 A increased from 4.14 A): 1 out of 1 assignment used, quality = 1.00: HA VAL 119 + HG LEU 122 OK 100 100 100 100 2.5-4.6 4006/2.1=96, 616/1324=73, 1882/3.0=69, 1879/3.0=51...(9) Violated in 0 structures by 0.00 A. Peak 4003 from c13no.peaks (3.95, 1.93, 26.66 ppm; 5.23 A increased from 4.40 A): 1 out of 5 assignments used, quality = 0.78: QA GLY 121 + HG LEU 122 OK 78 78 100 100 3.4-5.1 2.5/1324=99, 3607=79, 2.5/1318=76, ~3995=72...(18) QA GLY 127 - HG LEU 122 far 9 95 10 - 4.4-15.3 HA ALA 115 - HG LEU 122 far 0 87 0 - 7.2-9.3 QA GLY 106 - HG LEU 122 far 0 100 0 - 7.3-10.8 HA GLN 105 - HG LEU 122 far 0 85 0 - 9.3-12.0 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 3 assignments used, quality = 0.87: HA LEU 118 + HG LEU 122 OK 87 100 88 99 3.2-5.7 3.0/4017=90, 619/1318=67, 5.3/4002=56, 528=22 HA ARG 103 - HG LEU 122 far 0 96 0 - 5.9-7.4 HA2 GLY 57 - HG LEU 422 far 0 93 0 - 7.8-9.8 Violated in 5 structures by 0.05 A. Peak 4005 from c13no.peaks (4.00, 0.87, 26.66 ppm; 3.81 A): 1 out of 5 assignments used, quality = 0.74: HA ILE 100 + QD1 LEU 122 OK 74 96 98 79 1.7-3.9 425=30, 3461/4007=16, 3.0/3994=15, 425/2.1=12...(12) QA GLY 121 - QD1 LEU 122 far 0 78 0 - 4.5-5.3 HA GLN 105 - QD1 LEU 122 far 0 71 0 - 5.8-8.3 HA PRO 112 - QD1 LEU 122 far 0 85 0 - 8.5-11.6 HB3 SER 111 - QD1 LEU 122 far 0 100 0 - 9.8-13.3 Violated in 1 structures by 0.00 A. Peak 4006 from c13no.peaks (3.49, 0.87, 26.66 ppm; 3.40 A): 1 out of 1 assignment used, quality = 0.78: HA VAL 119 + QD1 LEU 122 OK 78 100 93 85 1.8-3.4 4002/2.1=37, 1882/3.1=35, 616/3995=34, 1879/4013=23...(7) Violated in 5 structures by 0.04 A. Peak 4007 from c13no.peaks (3.24, 0.87, 26.66 ppm; 3.96 A): 1 out of 4 assignments used, quality = 0.95: QD ARG 103 + QD1 LEU 122 OK 95 100 98 98 1.8-4.0 4008/2.1=50, 3546=35, 3.3/3556=35, 3.3/3543=25...(20) HD3 PRO 97 - QD1 LEU 122 far 0 100 0 - 5.6-7.8 QD ARG 124 - QD1 LEU 122 far 0 87 0 - 6.0-10.0 QD ARG 124 - QD1 LEU 422 far 0 87 0 - 8.5-15.8 Violated in 2 structures by 0.01 A. Peak 4008 from c13no.peaks (3.25, 0.87, 23.10 ppm; 3.84 A increased from 3.61 A): 2 out of 12 assignments used, quality = 0.91: QD ARG 103 + QD2 LEU 122 OK 86 100 90 96 1.9-4.1 4007/2.1=65, 3546=27, 3.3/3556=23, 2.5/4036=19...(15) HA LEU 73 + QD2 LEU 86 OK 38 72 75 70 2.8-4.0 2650/2.1=64, 2.9/3051=10, 8.8/259=6 HD2 ARG 70 - QD2 LEU 386 poor 17 62 28 - 3.2-5.1 QD ARG 124 - QD2 LEU 122 far 0 71 0 - 4.7-9.6 HD2 ARG 70 - QD2 LEU 86 far 0 62 0 - 5.6-8.7 HD3 PRO 97 - QD2 LEU 122 far 0 97 0 - 6.2-9.9 HB2 PHE 47 - QD2 LEU 86 far 0 44 0 - 6.6-7.9 QD ARG 124 - QD2 LEU 422 far 0 71 0 - 7.1-16.4 HD2 ARG 108 - QD2 LEU 122 far 0 71 0 - 8.0-15.2 QD ARG 46 - QD2 LEU 86 far 0 75 0 - 9.7-11.7 HB2 PHE 50 - QD2 LEU 86 far 0 69 0 - 9.8-11.8 HA LEU 73 - QD2 LEU 386 far 0 72 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 4010 from c13no.peaks (1.58, 0.87, 23.10 ppm; 3.14 A): 1 out of 10 assignments used, quality = 0.99: HB3 LEU 122 + QD2 LEU 122 OK 99 99 100 100 2.0-2.3 3.1=100 QG ARG 66 - QD2 LEU 386 far 0 66 0 - 4.1-6.7 HG12 ILE 100 - QD2 LEU 122 far 0 100 0 - 4.7-7.9 QG ARG 74 - QD2 LEU 86 far 0 73 0 - 5.6-6.7 QG ARG 66 - QD2 LEU 86 far 0 66 0 - 6.5-8.9 QB ALA 63 - QD2 LEU 386 far 0 44 0 - 7.5-9.2 QG ARG 74 - QD2 LEU 386 far 0 73 0 - 7.6-9.5 QB ALA 63 - QD2 LEU 86 far 0 44 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 4011 from c13no.peaks (1.94, 0.87, 23.10 ppm; 2.67 A): 2 out of 14 assignments used, quality = 1.00: HG LEU 122 + QD2 LEU 122 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 ARG 103 + QD2 LEU 122 OK 28 83 45 74 1.8-5.3 3556/2.1=19, 3.3/4008=17, 3556=15, ~4007=11...(14) HB3 GLU 125 - QD2 LEU 122 far 0 100 0 - 4.0-9.5 HB VAL 104 - QD2 LEU 122 far 0 60 0 - 4.9-8.2 HG LEU 118 - QD2 LEU 122 far 0 100 0 - 6.0-8.5 HB2 LEU 65 - QD2 LEU 86 far 0 73 0 - 6.7-9.1 HB3 GLN 101 - QD2 LEU 122 far 0 93 0 - 6.7-9.0 HB2 ARG 74 - QD2 LEU 86 far 0 66 0 - 6.8-8.1 HB3 GLU 81 - QD2 LEU 86 far 0 78 0 - 7.3-9.2 HB3 PRO 112 - QD2 LEU 86 far 0 42 0 - 7.6-10.7 HB3 GLU 125 - QD2 LEU 422 far 0 100 0 - 8.6-20.9 HB2 LEU 93 - QD2 LEU 86 far 0 76 0 - 9.1-11.2 QB ARG 46 - QD2 LEU 86 far 0 71 0 - 9.7-10.9 HB2 ARG 74 - QD2 LEU 386 far 0 66 0 - 9.7-11.3 Violated in 0 structures by 0.00 A. Peak 4012 from c13no.peaks (1.86, 0.87, 23.10 ppm; 3.35 A increased from 2.82 A): 2 out of 9 assignments used, quality = 0.97: HB2 LEU 122 + QD2 LEU 122 OK 96 96 100 100 3.1-3.2 3.1=100 HG2 ARG 103 + QD2 LEU 122 OK 31 65 53 90 1.9-4.7 2.5/4008=34, ~4007=27, 2.9/3556=20, 1.8/4036=16...(15) QB ARG 66 - QD2 LEU 386 far 0 78 0 - 4.6-6.4 QB ARG 66 - QD2 LEU 86 far 0 78 0 - 5.2-7.9 HG LEU 96 - QD2 LEU 122 far 0 93 0 - 5.8-10.5 HB2 LYS 80 - QD2 LEU 86 far 0 69 0 - 6.7-8.6 HG2 GLN 91 - QD2 LEU 86 far 0 54 0 - 6.7-8.9 HB3 PRO 109 - QD2 LEU 122 far 0 68 0 - 8.9-12.2 HB2 LYS 80 - QD2 LEU 386 far 0 69 0 - 9.4-11.7 Violated in 0 structures by 0.00 A. Peak 4013 from c13no.peaks (1.57, 0.87, 26.66 ppm; 2.98 A): 1 out of 4 assignments used, quality = 1.00: HB3 LEU 122 + QD1 LEU 122 OK 100 100 100 100 2.3-2.7 3.1=88, 1.8/4014=78, 1327/3995=28, ~565=19...(14) HG12 ILE 100 - QD1 LEU 122 far 0 99 0 - 3.7-5.8 HB2 LEU 96 - QD1 LEU 122 far 0 71 0 - 5.7-7.2 QB ALA 63 - QD1 LEU 422 far 0 83 0 - 9.7-11.7 Violated in 0 structures by 0.00 A. Peak 4014 from c13no.peaks (1.87, 0.87, 26.66 ppm; 2.60 A): 1 out of 5 assignments used, quality = 0.80: HB2 LEU 122 + QD1 LEU 122 OK 80 85 100 95 2.0-2.2 3.1=58, 1.8/4013=52, 1326/3995=27, 570/2.1=19...(12) HG LEU 96 - QD1 LEU 122 far 0 99 0 - 4.3-8.0 HB3 PRO 109 - QD1 LEU 122 far 0 85 0 - 6.9-10.4 QB ALA 61 - QD1 LEU 122 far 0 68 0 - 8.8-10.5 QB ALA 61 - QD1 LEU 422 far 0 68 0 - 9.8-12.2 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 27 65 63 67 1.9-3.1 3.3/4007=18, 1.8/3543=14, 3556=12, 4011/2.1=10...(14) HB VAL 104 - QD1 LEU 122 far 2 78 3 - 2.4-6.2 HG LEU 118 - QD1 LEU 122 far 0 98 0 - 4.3-7.0 HB3 GLN 101 - QD1 LEU 122 far 0 99 0 - 5.8-7.0 HB3 GLU 125 - QD1 LEU 122 far 0 99 0 - 6.1-9.8 HB2 LEU 93 - QD1 LEU 122 far 0 95 0 - 9.7-12.1 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 - 5.5-8.4 HB2 LEU 96 - HG LEU 122 far 0 71 0 - 8.1-10.2 Violated in 0 structures by 0.00 A. Peak 4017 from c13no.peaks (1.44, 1.93, 26.66 ppm; 4.19 A): 1 out of 3 assignments used, quality = 0.20: HB3 LEU 118 + HG LEU 122 OK 20 76 40 67 3.1-6.4 3.0/4004=40, 6.0/4002=27, 540=19, 3909/1318=6 QB ALA 102 - HG LEU 122 far 0 100 0 - 6.4-8.4 QB ALA 55 - HG LEU 422 far 0 97 0 - 7.9-10.9 Violated in 13 structures by 1.08 A. Peak 4018 from c13no.peaks (0.87, 1.93, 26.66 ppm; 2.40 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 122 + HG LEU 122 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 122 + HG LEU 122 OK 100 100 100 100 2.1-2.1 2.1=100 QQG VAL 104 - HG LEU 122 far 0 100 0 - 3.8-5.4 QD1 ILE 100 - HG LEU 122 far 0 97 0 - 4.2-7.4 QD1 ILE 100 - HG LEU 422 far 0 97 0 - 9.7-12.9 Violated in 0 structures by 0.00 A. Peak 4019 from c13no.peaks (0.86, 1.57, 42.42 ppm; 3.16 A): 2 out of 4 assignments used, quality = 1.00: QD2 LEU 122 + HB3 LEU 122 OK 100 100 100 100 2.0-2.3 3.1=100 QD1 LEU 122 + HB3 LEU 122 OK 99 99 100 100 2.3-2.7 3.1=100 QQG VAL 104 - HB3 LEU 122 far 0 98 0 - 4.0-6.5 QD1 ILE 100 - HB3 LEU 122 far 0 89 0 - 5.4-7.2 Violated in 0 structures by 0.00 A. Peak 4021 from c13no.peaks (0.87, 4.33, 57.00 ppm; 4.38 A): 3 out of 8 assignments used, quality = 0.85: QG2 ILE 100 + HA ARG 123 OK 65 71 100 92 1.8-4.2 4039/2.5=46, 1302/3.0=43, 3.0/3484=39, 1340/3.6=21...(9) QD2 LEU 122 + HA ARG 123 OK 42 99 43 99 2.2-6.1 3992/3.0=52, 564/5.4=43, ~3989=39, 6.4=32...(16) QD1 ILE 100 + HA ARG 123 OK 27 100 30 90 3.8-5.8 2729/1235=53, 3484=45, ~4039=24, ~1302=20...(8) QD1 LEU 122 - HA ARG 123 far 0 99 0 - 4.7-5.8 QQG VAL 104 - HA ARG 123 far 0 100 0 - 5.8-8.3 QG2 ILE 100 - HA ARG 423 far 0 71 0 - 7.4-11.5 QD1 ILE 100 - HA ARG 423 far 0 100 0 - 7.4-10.4 QD2 LEU 122 - HA ARG 423 far 0 99 0 - 7.9-16.9 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 3 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 123 - QD ARG 423 far 0 100 0 - 4.1-7.7 HG3 ARG 103 - QD ARG 123 far 0 98 0 - 7.6-10.6 Violated in 0 structures by 0.00 A. Peak 4023 from c13no.peaks (1.83, 3.32, 44.13 ppm; 2.86 A): 1 out of 9 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 - 3.9-7.7 HB ILE 100 - QD ARG 123 far 0 97 0 - 4.1-6.7 HG2 ARG 123 - QD ARG 423 far 0 100 0 - 4.7-8.1 HB2 LEU 122 - QD ARG 123 far 0 78 0 - 5.3-7.6 HB ILE 100 - QD ARG 423 far 0 97 0 - 6.4-9.5 HB3 ARG 124 - QD ARG 423 far 0 65 0 - 6.5-11.2 HG2 ARG 103 - QD ARG 123 far 0 99 0 - 6.9-11.0 HB2 LEU 122 - QD ARG 423 far 0 78 0 - 8.4-12.2 Violated in 0 structures by 0.00 A. Peak 4024 from c13no.peaks (1.97, 3.32, 44.13 ppm; 3.00 A): 1 out of 9 assignments used, quality = 1.00: QB ARG 123 + QD ARG 123 OK 100 100 100 100 1.9-2.4 2.3=100 QB ARG 123 - QD ARG 423 far 0 100 0 - 4.0-6.9 HB3 PRO 126 - QD ARG 123 far 0 98 0 - 5.6-12.5 HB3 PRO 126 - QD ARG 423 far 0 98 0 - 6.3-17.2 HB2 ARG 103 - QD ARG 123 far 0 76 0 - 7.4-10.0 HB2 GLU 53 - QD ARG 423 far 0 100 0 - 7.5-11.0 HB VAL 104 - QD ARG 123 far 0 99 0 - 8.3-11.3 HB3 GLN 101 - QD ARG 123 far 0 78 0 - 9.1-11.6 HB3 GLN 101 - QD ARG 423 far 0 78 0 - 9.6-12.8 Violated in 0 structures by 0.00 A. Peak 4025 from c13no.peaks (0.98, 3.32, 44.13 ppm; 3.62 A): 1 out of 2 assignments used, quality = 0.84: QG2 VAL 119 + QD ARG 123 OK 84 99 90 94 1.9-4.1 1756=63, 3955/2.3=54, 1761/4027=40, 806/4042=25...(6) QG2 VAL 119 - QD ARG 423 far 0 99 0 - 4.5-6.7 Violated in 2 structures by 0.03 A. Peak 4026 from c13no.peaks (0.87, 3.32, 44.13 ppm; 4.20 A): 1 out of 8 assignments used, quality = 0.89: QD1 ILE 100 + QD ARG 123 OK 89 97 93 99 2.0-4.5 2729=97, 3484/4.4=31, ~4039=24, 631/2.5=15...(11) QD1 ILE 100 - QD ARG 423 far 10 97 10 - 3.5-5.9 QD2 LEU 122 - QD ARG 123 far 7 100 8 - 3.3-8.1 QD1 LEU 122 - QD ARG 123 far 0 100 0 - 5.0-7.4 QD2 LEU 122 - QD ARG 423 far 0 100 0 - 5.7-12.0 QQG VAL 104 - QD ARG 123 far 0 100 0 - 5.9-7.7 QD1 LEU 122 - QD ARG 423 far 0 100 0 - 7.3-11.2 QQG VAL 104 - QD ARG 423 far 0 100 0 - 8.0-10.1 Violated in 1 structures by 0.02 A. Peak 4027 from c13no.peaks (4.57, 3.32, 44.13 ppm; 3.62 A): 1 out of 4 assignments used, quality = 0.86: HA ASP 120 + QD ARG 123 OK 86 98 93 95 2.1-4.2 4031/2.3=48, 4035/2.5=43, 1761/4025=40, 4032/2.5=33...(7) HA GLU 125 - QD ARG 123 far 0 89 0 - 5.7-9.6 HA GLU 125 - QD ARG 423 far 0 89 0 - 6.3-14.3 HA ASP 120 - QD ARG 423 far 0 98 0 - 6.4-9.1 Violated in 3 structures by 0.04 A. Peak 4028 from c13no.peaks (2.26, 3.32, 44.13 ppm; 4.05 A): 0 out of 8 assignments used, quality = 0.00: HB VAL 119 + QD ARG 123 far 10 99 10 - 3.8-6.6 QG GLU 54 + QD ARG 423 far 7 100 8 - 3.6-7.0 HG2 PRO 97 + QD ARG 423 far 0 81 0 - 5.2-8.3 HG2 PRO 97 + QD ARG 123 far 0 81 0 - 5.4-7.7 HG2 PRO 58 + QD ARG 423 far 0 100 0 - 5.5-7.3 QG GLU 54 + QD ARG 123 far 0 100 0 - 5.5-9.6 HG2 PRO 58 + QD ARG 123 far 0 100 0 - 6.1-8.6 HB VAL 119 + QD ARG 423 far 0 99 0 - 7.0-10.0 Violated in 14 structures by 0.35 A. Peak 4030 from c13no.peaks (3.32, 1.97, 30.87 ppm; 3.30 A): 1 out of 2 assignments used, quality = 1.00: QD ARG 123 + QB ARG 123 OK 100 100 100 100 1.9-2.4 2.3=100 QD ARG 123 - QB ARG 423 far 0 100 0 - 4.0-6.9 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 4 assignments used, quality = 0.99: HA ASP 120 + QB ARG 123 OK 99 100 100 99 1.8-3.7 4027/2.3=72, 4035/2.5=63, 610/3.4=53, 4032/2.5=47...(7) HA GLU 125 - QB ARG 123 far 0 60 0 - 5.3-7.8 HA ASP 120 - QB ARG 423 far 0 100 0 - 7.7-10.5 HA GLU 125 - QB ARG 423 far 0 60 0 - 8.1-15.8 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 6 assignments used, quality = 1.00: HA ASP 120 + HG3 ARG 123 OK 100 100 100 100 1.6-5.0 4027/2.5=95, 4035/1.8=94, 4031/2.5=88, 610/4043=58...(6) HA GLU 125 - HG3 ARG 123 far 2 76 3 - 5.1-9.5 HA GLU 125 - HG3 ARG 103 far 0 72 0 - 5.9-14.3 HA GLU 125 - HG3 ARG 423 far 0 76 0 - 7.0-16.6 HA ASP 120 - HG3 ARG 103 far 0 98 0 - 7.4-11.6 HA ASP 120 - HG3 ARG 423 far 0 100 0 - 7.8-12.2 Violated in 0 structures by 0.00 A. Peak 4033 from c13no.peaks (4.33, 1.75, 27.63 ppm; 3.79 A increased from 3.57 A): 1 out of 7 assignments used, quality = 0.85: HA ARG 123 + HG3 ARG 123 OK 85 100 85 100 2.1-4.0 3.7=100 HA LEU 122 - HG3 ARG 103 far 4 83 5 - 3.4-7.5 HA ARG 123 - HG3 ARG 103 far 0 98 0 - 4.9-9.4 HA ARG 123 - HG3 ARG 423 far 0 100 0 - 5.7-11.4 HA LEU 122 - HG3 ARG 123 far 0 87 0 - 5.7-7.3 HA GLN 107 - HG3 ARG 103 far 0 98 0 - 7.0-11.4 HA ARG 108 - HG3 ARG 103 far 0 91 0 - 8.7-12.7 Violated in 2 structures by 0.01 A. Peak 4034 from c13no.peaks (4.33, 1.82, 27.63 ppm; 3.91 A increased from 3.47 A): 1 out of 9 assignments used, quality = 1.00: HA ARG 123 + HG2 ARG 123 OK 100 100 100 100 2.2-3.7 3.7=100 HA LEU 122 - HG2 ARG 103 far 2 80 3 - 3.9-7.3 HA ARG 123 - HG2 ARG 103 far 0 96 0 - 5.8-9.6 HA LEU 122 - HG2 ARG 123 far 0 87 0 - 5.9-6.7 HA ARG 123 - HG2 ARG 423 far 0 100 0 - 7.3-12.1 HA PRO 75 - HG LEU 86 far 0 67 0 - 7.7-10.9 HA GLN 107 - HG2 ARG 103 far 0 97 0 - 8.2-11.3 HB2 SER 111 - HG LEU 86 far 0 71 0 - 8.6-12.4 HA ARG 108 - HG2 ARG 103 far 0 89 0 - 9.3-12.7 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 6 assignments used, quality = 0.94: HA ASP 120 + HG2 ARG 123 OK 94 100 95 99 2.5-4.1 4027/2.5=74, 4031/2.5=71, 4032/1.8=56, 610/4044=47...(6) HA GLU 125 - HG2 ARG 123 far 0 60 0 - 5.0-9.9 HA GLU 125 - HG2 ARG 103 far 0 54 0 - 7.0-14.5 HA ASP 120 - HG2 ARG 103 far 0 96 0 - 7.1-11.1 HA GLU 125 - HG2 ARG 423 far 0 60 0 - 7.9-17.6 HA ASP 120 - HG2 ARG 423 far 0 100 0 - 8.8-12.5 Violated in 0 structures by 0.00 A. Peak 4036 from c13no.peaks (0.87, 1.75, 27.63 ppm; 4.10 A increased from 3.28 A): 4 out of 14 assignments used, quality = 0.99: QD1 LEU 122 + HG3 ARG 103 OK 89 97 93 99 1.9-4.3 4007/2.5=68, 3556/2.9=42, 4005/3549=39, ~4008=30...(18) QD2 LEU 122 + HG3 ARG 103 OK 81 96 88 96 1.9-5.7 4008/2.5=49, ~4007=42, 3556/2.9=30, ~3556=24...(13) QG2 ILE 100 + HG3 ARG 123 OK 49 71 75 92 1.9-5.3 4039/2.5=42, ~2729=32, ~4026=31, 1302/4043=24...(12) QD1 ILE 100 + HG3 ARG 123 OK 32 100 35 90 2.6-6.1 2729/2.5=67, 3484/3.7=34, ~4039=21, 631/1.8=17...(7) QD2 LEU 122 - HG3 ARG 123 far 15 99 15 - 2.5-8.2 QQG VAL 104 - HG3 ARG 103 far 12 98 13 - 2.3-6.2 QG2 ILE 100 - HG3 ARG 103 far 5 67 8 - 4.0-6.0 QD1 LEU 122 - HG3 ARG 123 far 0 99 0 - 4.7-8.0 QD1 ILE 100 - HG3 ARG 423 far 0 100 0 - 5.6-8.4 QG2 ILE 100 - HG3 ARG 423 far 0 71 0 - 5.7-9.3 QD1 ILE 100 - HG3 ARG 103 far 0 97 0 - 6.2-7.9 QQG VAL 104 - HG3 ARG 123 far 0 100 0 - 6.4-9.3 QD2 LEU 122 - HG3 ARG 423 far 0 99 0 - 6.7-14.8 QD1 LEU 122 - HG3 ARG 423 far 0 99 0 - 8.6-14.2 Violated in 0 structures by 0.00 A. Peak 4037 from c13no.peaks (1.83, 1.75, 27.63 ppm; 2.40 A): 2 out of 14 assignments used, quality = 1.00: HG2 ARG 123 + HG3 ARG 123 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 ARG 103 + HG3 ARG 103 OK 96 96 100 100 1.8-1.8 1.8=100 HB2 LEU 122 - HG3 ARG 103 far 2 74 3 - 2.4-6.2 HB3 ARG 124 - HG3 ARG 123 far 0 65 0 - 3.4-7.2 HB2 LEU 122 - HG3 ARG 123 far 0 78 0 - 4.2-8.1 HB ILE 100 - HG3 ARG 123 far 0 97 0 - 4.3-8.2 HB ILE 100 - HG3 ARG 103 far 0 93 0 - 4.4-6.8 HG2 ARG 123 - HG3 ARG 423 far 0 100 0 - 6.2-10.2 HG2 ARG 123 - HG3 ARG 103 far 0 98 0 - 6.3-11.5 HB3 ARG 124 - HG3 ARG 103 far 0 61 0 - 6.6-12.9 HG2 ARG 103 - HG3 ARG 123 far 0 99 0 - 7.2-12.1 HB3 ARG 124 - HG3 ARG 423 far 0 65 0 - 7.8-13.7 HB ILE 100 - HG3 ARG 423 far 0 97 0 - 8.9-12.7 HB2 LEU 122 - HG3 ARG 423 far 0 78 0 - 9.0-15.2 Violated in 0 structures by 0.00 A. Peak 4038 from c13no.peaks (0.87, 1.82, 27.63 ppm; 3.07 A): 3 out of 14 assignments used, quality = 0.84: QD2 LEU 86 + HG LEU 86 OK 67 67 100 100 2.1-2.1 2.1=100 QD1 LEU 122 + HG2 ARG 103 OK 33 97 38 90 1.8-4.2 4007/2.5=38, 4005/3548=23, 3556/2.9=23, 3994/235=17...(16) QD2 LEU 122 + HG2 ARG 103 OK 29 97 38 81 1.9-4.7 4008/2.5=28, ~4007=22, 3556/2.9=16, 4036/1.8=13...(13) QD1 ILE 100 - HG2 ARG 123 poor 16 97 23 72 2.2-6.0 2729/2.5=36, 631=16, 3484/3.7=16, 3.0/625=13...(9) QQG VAL 104 - HG2 ARG 103 far 10 96 10 - 2.4-6.1 QD2 LEU 122 - HG2 ARG 123 far 7 100 8 - 1.9-7.8 QD1 LEU 122 - HG2 ARG 123 far 0 100 0 - 4.4-7.8 QD1 ILE 100 - HG2 ARG 103 far 0 91 0 - 5.5-7.6 QQG VAL 104 - HG2 ARG 123 far 0 100 0 - 5.7-8.8 QD1 ILE 100 - HG2 ARG 423 far 0 97 0 - 5.8-8.4 QD2 LEU 122 - HG2 ARG 423 far 0 100 0 - 8.0-15.1 QG2 VAL 77 - HG LEU 86 far 0 75 0 - 8.0-11.6 QD1 LEU 122 - HG2 ARG 423 far 0 100 0 - 9.9-14.3 Violated in 0 structures by 0.00 A. Peak 4039 from c13no.peaks (0.89, 1.97, 30.87 ppm; 3.55 A increased from 3.34 A): 3 out of 11 assignments used, quality = 0.89: QG2 ILE 100 + QB ARG 123 OK 80 95 95 89 1.8-3.7 1302/3.4=26, ~2729=24, ~4026=24, 4021/2.5=20...(16) QD1 ILE 100 + QB ARG 123 OK 26 99 33 82 3.0-4.9 2729/2.3=52, 3484/2.5=26, 631/2.5=12, ~4021=10...(11) QD2 LEU 122 + QB ARG 123 OK 26 85 35 89 2.9-6.3 3992/3.4=26, 5.9=22, ~3989=21, 564/5.3=20...(15) QD1 LEU 122 - QB ARG 123 far 0 87 0 - 3.9-6.2 QD1 ILE 100 - QB ARG 423 far 0 99 0 - 5.2-7.6 QQG VAL 104 - QB ARG 123 far 0 92 0 - 5.4-7.4 QG2 ILE 100 - QB ARG 423 far 0 95 0 - 5.8-8.8 QD2 LEU 122 - QB ARG 423 far 0 85 0 - 6.4-13.8 QD2 LEU 118 - QB ARG 123 far 0 63 0 - 7.6-8.8 QD1 LEU 122 - QB ARG 423 far 0 87 0 - 8.4-13.0 QQG VAL 104 - QB ARG 423 far 0 92 0 - 9.3-11.4 Violated in 0 structures by 0.00 A. Peak 4040 from c13no.peaks (6.55, 3.32, 44.13 ppm; 5.27 A): 2 out of 2 assignments used, quality = 0.50: QE TYR 52 + QD ARG 423 OK 34 99 93 37 3.1-5.5 3974/1756=36 QE TYR 52 + QD ARG 123 OK 25 99 30 83 4.2-5.9 3485/2729=75, 238/4025=33 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 3 assignments used, quality = 0.76: H ARG 123 + QD ARG 123 OK 76 76 100 100 3.8-4.5 4044/2.5=81, 612=75, 3.0/1235=74, 4043/2.5=71...(14) H LEU 118 - QD ARG 123 far 0 99 0 - 7.3-9.5 H ARG 123 - QD ARG 423 far 0 76 0 - 7.3-10.2 Violated in 0 structures by 0.00 A. Peak 4042 from c13no.peaks (8.39, 3.32, 44.13 ppm; 5.50 A increased from 5.34 A): 1 out of 4 assignments used, quality = 0.82: H ASP 120 + QD ARG 123 OK 82 100 83 100 4.0-5.9 3.0/4027=96, 806/4025=88, ~4031=62, ~4035=58...(7) H ALA 55 - QD ARG 423 far 0 97 0 - 6.3-9.5 H ASP 120 - QD ARG 423 far 0 100 0 - 8.2-10.7 H ALA 55 - QD ARG 123 far 0 97 0 - 9.6-12.8 Violated in 4 structures by 0.05 A. Peak 4043 from c13no.peaks (7.82, 1.75, 27.63 ppm; 4.53 A increased from 4.02 A): 1 out of 5 assignments used, quality = 0.92: H ARG 123 + HG3 ARG 123 OK 92 92 100 100 2.4-4.4 4044/1.8=90, 3.0/1232=78, 5.0=75, 4041/2.5=64...(15) H ARG 123 - HG3 ARG 103 far 0 88 0 - 5.5-8.5 H LEU 118 - HG3 ARG 103 far 0 89 0 - 6.1-11.1 H ARG 123 - HG3 ARG 423 far 0 92 0 - 7.7-13.0 H LEU 118 - HG3 ARG 123 far 0 93 0 - 8.0-11.5 Violated in 0 structures by 0.00 A. Peak 4044 from c13no.peaks (7.82, 1.82, 27.63 ppm; 3.95 A): 1 out of 5 assignments used, quality = 0.92: H ARG 123 + HG2 ARG 123 OK 92 92 100 100 2.6-3.7 4043/1.8=60, 1301=57, 1300/2.5=54, 4041/2.5=49...(15) H ARG 123 - HG2 ARG 103 far 0 86 0 - 6.0-8.6 H LEU 118 - HG2 ARG 103 far 0 87 0 - 6.3-10.8 H LEU 118 - HG2 ARG 123 far 0 93 0 - 8.0-10.3 H ARG 123 - HG2 ARG 423 far 0 92 0 - 9.1-13.5 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 2 assignments used, quality = 1.00: H ARG 123 + HA ARG 123 OK 100 100 100 100 2.7-2.9 3.0=100 H ARG 123 - HA ARG 423 far 0 100 0 - 9.8-14.9 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 2.1-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 4048 from c13no.peaks (7.81, 1.97, 30.87 ppm; 3.42 A): 1 out of 3 assignments used, quality = 0.99: H ARG 123 + QB ARG 123 OK 99 99 100 100 2.0-2.5 3.4=100 H LEU 118 - QB ARG 123 far 0 76 0 - 7.5-8.7 H ARG 123 - QB ARG 423 far 0 99 0 - 8.1-11.6 Violated in 0 structures by 0.00 A. Peak 4050 from c13no.peaks (3.23, 1.80, 31.47 ppm; 3.86 A): 1 out of 4 assignments used, quality = 0.99: QD ARG 124 + HB3 ARG 124 OK 99 99 100 100 2.0-3.2 3.0=100 QD ARG 103 - HB3 ARG 124 far 0 89 0 - 4.7-12.7 QD ARG 124 - HB3 ARG 424 far 0 99 0 - 7.9-16.5 HD3 PRO 97 - HB3 ARG 424 far 0 98 0 - 9.4-16.3 Violated in 0 structures by 0.00 A. Peak 4051 from c13no.peaks (1.89, 3.22, 43.48 ppm; 2.80 A): 1 out of 4 assignments used, quality = 0.83: HB2 ARG 124 + QD ARG 124 OK 83 99 98 85 1.9-2.8 3.0=77, 3.0/1247=24, ~573=16 HB3 ARG 103 - QD ARG 124 far 0 71 0 - 8.0-14.3 HB2 ARG 124 - QD ARG 424 far 0 99 0 - 8.7-17.7 HG LEU 96 - QD ARG 124 far 0 89 0 - 9.9-16.1 Violated in 2 structures by 0.01 A. Peak 4052 from c13no.peaks (1.80, 3.22, 43.48 ppm; 3.27 A increased from 2.91 A): 1 out of 7 assignments used, quality = 1.00: HB3 ARG 124 + QD ARG 124 OK 100 100 100 100 2.0-3.2 3.0=100 HG2 ARG 123 - QD ARG 124 far 2 78 3 - 2.6-8.4 HG2 ARG 123 - QD ARG 424 far 0 78 0 - 6.9-14.6 HB3 GLU 53 - QD ARG 424 far 0 98 0 - 7.7-16.3 HB3 ARG 124 - QD ARG 424 far 0 100 0 - 7.9-16.5 HB ILE 100 - QD ARG 124 far 0 92 0 - 8.2-11.9 HB ILE 100 - QD ARG 424 far 0 92 0 - 9.0-16.5 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 2 assignments used, quality = 1.00: QG ARG 124 + QD ARG 124 OK 100 100 100 100 2.0-2.1 2.1=100 QG ARG 124 - QD ARG 424 far 0 100 0 - 7.3-16.0 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 7 assignments used, quality = 1.00: HB3 ARG 124 + QG ARG 124 OK 100 100 100 100 2.1-2.5 2.5=100 HG2 ARG 123 - QG ARG 124 far 0 78 0 - 3.2-8.1 HB ILE 100 - QG ARG 124 far 0 92 0 - 6.5-11.5 HG2 ARG 123 - QG ARG 424 far 0 78 0 - 7.4-13.1 HB3 ARG 124 - QG ARG 424 far 0 100 0 - 8.4-15.0 HB3 GLU 53 - QG ARG 424 far 0 98 0 - 8.8-15.7 HB ILE 100 - QG ARG 424 far 0 92 0 - 8.9-15.7 Violated in 0 structures by 0.00 A. Peak 4055 from c13no.peaks (1.89, 1.68, 27.31 ppm; 2.94 A): 1 out of 4 assignments used, quality = 0.99: HB2 ARG 124 + QG ARG 124 OK 99 99 100 100 2.2-2.5 2.5=100 HB3 ARG 103 - QG ARG 124 far 0 71 0 - 7.4-13.3 HG LEU 96 - QG ARG 124 far 0 89 0 - 8.3-15.9 HB2 ARG 124 - QG ARG 424 far 0 99 0 - 8.5-16.0 Violated in 0 structures by 0.00 A. Peak 4056 from c13no.peaks (7.99, 4.37, 56.29 ppm; 3.95 A): 1 out of 3 assignments used, quality = 0.96: H ARG 124 + HA ARG 124 OK 96 96 100 100 2.3-2.9 3.0=100 H GLY 121 - HA ARG 124 far 0 73 0 - 7.5-9.5 H ARG 124 - HA ARG 424 far 0 96 0 - 9.7-16.3 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 4 assignments used, quality = 1.00: H ARG 124 + HB2 ARG 124 OK 100 100 100 100 2.3-4.0 4.0=100 H ARG 124 - HB3 ARG 103 far 0 45 0 - 6.5-10.8 H ARG 108 - HB3 ARG 103 far 0 32 0 - 7.4-8.8 H ARG 124 - HB2 ARG 424 far 0 100 0 - 9.6-18.0 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; 5.39 A): 1 out of 3 assignments used, quality = 0.72: QD2 LEU 96 + HB2 GLN 101 OK 72 72 100 100 3.8-4.4 2.1/4062=92, 4064/1.8=79, 1752/3.0=70, 3.7/3345=69...(37) QD2 LEU 96 - HB2 GLU 125 far 0 92 0 - 9.7-13.4 QD2 LEU 96 - HB2 GLU 425 far 0 92 0 - 9.8-16.8 Violated in 0 structures by 0.00 A. Peak 4061 from c13no.peaks (0.33, 2.06, 29.90 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 4062 from c13no.peaks (0.55, 2.06, 29.90 ppm; 4.61 A): 1 out of 1 assignment used, quality = 0.83: QD1 LEU 96 + HB2 GLN 101 OK 83 83 100 100 3.2-4.1 3331/3.0=80, 3324/3.0=72, 4092/3.0=64, 1140/1134=63...(34) 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 11 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 QB GLU 99 - HB3 GLU 125 far 2 83 3 - 2.0-12.5 HG3 GLN 101 - HB3 GLN 101 far 0 64 0 - 2.5-2.9 QB GLN 105 - HB3 GLN 101 far 0 36 0 - 4.6-6.3 QG PRO 126 - HB3 GLU 125 far 0 100 0 - 4.8-6.2 QB GLU 99 - HB3 GLN 101 far 0 53 0 - 6.0-6.8 QB GLU 99 - HB3 GLU 425 far 0 83 0 - 7.2-15.6 HB3 PRO 58 - HB3 GLN 101 far 0 68 0 - 8.6-11.9 HB2 GLN 101 - HB3 GLU 125 far 0 98 0 - 9.5-16.4 QG PRO 126 - HB3 GLN 101 far 0 72 0 - 9.9-19.3 Violated in 0 structures by 0.00 A. Peak 4064 from c13no.peaks (-0.06, 1.94, 29.90 ppm; 5.50 A increased from 5.44 A): 1 out of 2 assignments used, quality = 0.29: QD2 LEU 96 + HB3 GLN 101 OK 29 61 48 100 5.2-5.8 4060/1.8=84, 2.1/4065=82, ~3506=74, ~4062=74...(32) QD2 LEU 96 - HB3 GLU 125 far 0 92 0 - 9.0-13.2 Violated in 15 structures by 0.14 A. Peak 4065 from c13no.peaks (0.55, 1.94, 29.90 ppm; 5.32 A increased from 4.73 A): 1 out of 2 assignments used, quality = 0.65: QD1 LEU 96 + HB3 GLN 101 OK 65 65 100 100 4.4-5.3 4062/1.8=92, 3331/3.0=89, 3503/3.0=89, 4092/3.0=83...(30) QD1 LEU 96 - HB3 GLU 125 far 0 96 0 - 9.5-13.6 Violated in 0 structures by 0.00 A. Peak 4066 from c13no.peaks (4.59, 1.94, 29.90 ppm; 3.89 A): 1 out of 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 GLN 101 far 0 61 0 - 8.0-9.8 Violated in 0 structures by 0.00 A. Peak 4067 from c13no.peaks (1.94, 2.30, 36.37 ppm; 2.91 A): 1 out of 8 assignments used, quality = 1.00: HB3 GLU 125 + QG GLU 125 OK 100 100 100 100 2.1-2.5 2.5=100 HB2 ARG 74 - HG3 GLU 376 far 10 69 15 - 2.8-5.3 HB2 ARG 74 - HG3 GLU 76 far 0 69 0 - 5.2-8.8 HG LEU 122 - QG GLU 125 far 0 100 0 - 5.5-10.6 HB3 ARG 103 - QG GLU 125 far 0 81 0 - 6.0-12.3 HB3 GLN 101 - QG GLU 125 far 0 95 0 - 9.5-16.9 HG LEU 118 - QG GLU 125 far 0 100 0 - 9.8-15.0 HG LEU 122 - QG GLU 425 far 0 100 0 - 9.8-23.2 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 9 assignments used, quality = 0.99: HB2 GLU 125 + QG GLU 125 OK 99 99 100 100 2.1-2.5 2.5=100 QB GLU 99 - QG GLU 125 far 0 83 0 - 2.7-13.0 QG PRO 126 - QG GLU 125 far 0 100 0 - 2.9-5.2 QB PRO 75 - HG3 GLU 76 far 0 56 0 - 4.3-6.2 QB GLU 99 - QG GLU 425 far 0 83 0 - 5.4-15.0 QB PRO 75 - HG3 GLU 376 far 0 56 0 - 8.2-10.2 HB3 PRO 58 - QG GLU 125 far 0 98 0 - 9.0-18.8 QG PRO 126 - QG GLU 425 far 0 100 0 - 9.6-23.2 HB2 GLN 101 - QG GLU 125 far 0 98 0 - 9.8-16.6 Violated in 0 structures by 0.00 A. Peak 4069 from c13no.peaks (2.31, 1.94, 29.90 ppm; 2.63 A): 1 out of 7 assignments used, quality = 1.00: QG GLU 125 + HB3 GLU 125 OK 100 100 100 100 2.1-2.5 2.5=100 HG2 PRO 97 - HB3 GLN 101 far 0 50 0 - 5.1-5.6 HG2 PRO 97 - HB3 GLU 125 far 0 78 0 - 6.1-14.8 HB2 PRO 126 - HB3 GLU 125 far 0 99 0 - 6.8-7.7 QB GLN 107 - HB3 GLN 101 far 0 70 0 - 8.6-11.3 HG2 PRO 97 - HB3 GLU 425 far 0 78 0 - 8.6-17.3 QG GLU 125 - HB3 GLN 101 far 0 72 0 - 9.5-16.9 Violated in 0 structures by 0.00 A. Peak 4070 from c13no.peaks (2.31, 2.06, 29.90 ppm; 2.54 A): 1 out of 7 assignments used, quality = 1.00: QG GLU 125 + HB2 GLU 125 OK 100 100 100 100 2.1-2.5 2.5=100 HG2 PRO 97 - HB2 GLN 101 far 0 59 0 - 4.2-4.7 HB2 PRO 126 - HB2 GLU 125 far 0 99 0 - 5.2-7.7 HG2 PRO 97 - HB2 GLU 125 far 0 78 0 - 6.6-16.1 HG2 PRO 97 - HB2 GLU 425 far 0 78 0 - 7.6-17.8 QB GLN 107 - HB2 GLN 101 far 0 82 0 - 8.6-11.5 QG GLU 125 - HB2 GLN 101 far 0 84 0 - 9.8-16.6 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 2.1-3.2 3.9=100 Violated in 0 structures by 0.00 A. Peak 4072 from c13no.peaks (8.26, 2.06, 29.90 ppm; 4.50 A): 1 out of 1 assignment used, quality = 0.96: H GLU 125 + HB2 GLU 125 OK 96 96 100 100 2.9-3.9 3.9=100 Violated in 0 structures by 0.00 A. Peak 4073 from c13no.peaks (8.47, 1.94, 29.90 ppm; 3.90 A): 1 out of 5 assignments used, quality = 0.46: H GLN 101 + HB3 GLN 101 OK 46 46 100 100 2.7-3.0 4.0=91, 4074/1.8=82, 4.5/1214=44, ~656=26...(20) H GLY 127 - HB3 GLU 125 far 9 89 10 - 3.5-7.7 H GLN 101 - HB3 GLU 125 far 0 73 0 - 7.4-14.4 H GLU 53 - HB3 GLN 101 far 0 44 0 - 8.7-10.0 H GLU 53 - HB3 GLU 425 far 0 71 0 - 9.8-18.5 Violated in 0 structures by 0.00 A. Peak 4074 from c13no.peaks (8.47, 2.06, 29.90 ppm; 3.60 A): 1 out of 7 assignments used, quality = 0.55: H GLN 101 + HB2 GLN 101 OK 55 55 100 100 2.1-2.4 1134=73, 4073/1.8=65, 5.2/3476=28, 467/4.4=27...(21) H GLY 127 - HB2 GLU 125 far 13 89 15 - 2.1-6.7 H GLU 53 - HB2 GLN 101 far 0 53 0 - 7.6-8.9 H GLN 101 - HB2 GLU 125 far 0 73 0 - 8.2-15.7 H GLN 59 - HB2 GLN 401 far 0 69 0 - 8.8-9.7 H GLN 59 - HB2 GLN 101 far 0 69 0 - 9.0-11.7 H GLU 53 - HB2 GLU 425 far 0 71 0 - 9.7-19.4 Violated in 0 structures by 0.00 A. Peak 4075 from c13no.peaks (4.45, 1.98, 32.16 ppm; 3.61 A): 2 out of 3 assignments used, quality = 1.00: HA PRO 126 + HB3 PRO 126 OK 99 99 100 100 2.3-2.3 2.3=100 HA PRO 109 + HB2 PRO 109 OK 84 84 100 100 2.3-2.3 2.3=100 HA3 GLY 57 - HB2 PRO 409 far 0 74 0 - 9.7-11.9 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 13 assignments used, quality = 0.99: HD2 PRO 126 + HB3 PRO 126 OK 99 99 100 100 3.0-3.9 3.0=100 HA VAL 104 - HB2 PRO 109 far 0 84 0 - 4.6-5.9 QA GLY 128 - HB3 PRO 126 far 0 73 0 - 5.7-6.9 HA2 GLY 110 - HB2 PRO 109 far 0 97 0 - 5.7-6.0 HA GLU 113 - HB2 PRO 109 far 0 86 0 - 7.2-8.7 HA GLU 54 - HB3 PRO 426 far 0 89 0 - 7.3-17.1 HD3 PRO 112 - HB2 PRO 109 far 0 95 0 - 8.1-8.5 HA VAL 104 - HB3 PRO 126 far 0 89 0 - 8.3-18.6 HA GLU 54 - HB3 PRO 126 far 0 89 0 - 8.8-23.4 QA GLY 128 - HB3 PRO 426 far 0 73 0 - 9.2-30.6 HD3 PRO 58 - HB2 PRO 409 far 0 98 0 - 9.2-10.8 HA3 GLY 94 - HB2 PRO 109 far 0 64 0 - 9.4-11.8 QA GLY 128 - HB2 PRO 109 far 0 69 0 - 9.5-22.4 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 3.0-3.9 3.0=100 HA LEU 93 - HB2 PRO 109 far 0 71 0 - 5.6-7.5 Violated in 0 structures by 0.00 A. Peak 4079 from c13no.peaks (4.44, 3.73, 50.93 ppm; 4.52 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 126 + HD3 PRO 126 OK 100 100 100 100 3.6-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 4080 from c13no.peaks (4.44, 3.82, 50.93 ppm; 4.20 A): 1 out of 4 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 - 5.2-6.3 HA3 GLY 57 - HD3 PRO 98 far 0 85 0 - 8.9-10.8 HA PRO 126 - HD3 PRO 398 far 0 95 0 - 8.9-23.2 Violated in 0 structures by 0.00 A. Peak 4081 from c13no.peaks (4.45, 2.07, 27.63 ppm; 4.59 A): 1 out of 1 assignment used, quality = 0.99: HA PRO 126 + QG PRO 126 OK 99 99 100 100 3.5-3.5 3.5=100 Violated in 0 structures by 0.00 A. Peak 4082 from c13no.peaks (4.59, 3.73, 50.93 ppm; 2.96 A): 1 out of 3 assignments used, quality = 0.84: HA GLU 125 + HD3 PRO 126 OK 84 100 100 84 2.1-2.8 4083/1.8=65, 3.8=48, 1453/2.2=10 HA ASP 120 - HD3 PRO 126 far 0 60 0 - 7.7-12.3 HA ASP 120 - HD3 PRO 426 far 0 60 0 - 9.4-21.1 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 4 assignments used, quality = 0.87: HA GLU 125 + HD2 PRO 126 OK 87 100 100 87 2.0-3.0 4082/1.8=69, 3.8=51, 1453/2.2=10, 3.4/1553=3 HA ASP 120 - HD2 PRO 126 far 0 60 0 - 7.7-12.0 HA PRO 58 - HD3 PRO 98 far 0 78 0 - 8.5-10.7 HA ASP 120 - HD2 PRO 426 far 0 60 0 - 9.7-21.6 Violated in 1 structures by 0.00 A. Peak 4085 from c13no.peaks (8.57, 1.98, 32.16 ppm; 4.06 A): 0 out of 3 assignments used, quality = 0.00: H GLN 105 + HB2 PRO 109 far 0 96 0 - 6.3-7.6 H GLU 60 + HB2 PRO 409 far 0 95 0 - 8.2-10.9 H GLN 105 + HB3 PRO 126 far 0 99 0 - 9.5-21.2 Violated in 20 structures by 2.78 A. Peak 4087 from c13no.peaks (2.38, 2.05, 34.43 ppm; 2.87 A): 1 out of 5 assignments used, quality = 1.00: * HG2 GLN 101 + HG3 GLN 101 OK 100 100 100 100 1.8-1.8 1.8=100 QG GLN 105 - HG3 GLN 101 far 0 71 0 - 4.1-6.5 HB2 PRO 98 - HG3 GLN 101 far 0 73 0 - 7.7-8.8 HB2 PRO 58 - HG3 GLN 101 far 0 87 0 - 8.3-10.9 HG2 GLU 114 - HG3 GLN 101 far 0 92 0 - 9.7-11.9 Violated in 0 structures by 0.00 A. Peak 4088 from c13no.peaks (2.05, 2.05, 34.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLN 101 + HG3 GLN 101 OK 100 100 - 100 Peak 4089 from c13no.peaks (3.56, 2.05, 34.43 ppm; 3.75 A): 1 out of 1 assignment used, quality = 1.00: HA GLN 101 + HG3 GLN 101 OK 100 100 100 100 2.1-2.8 3.8=98, 656/1.8=78, 2.9/4105=43, ~437=41...(23) 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 4 assignments used, quality = 0.87: HB2 LEU 96 + HG3 GLN 101 OK 87 87 100 100 2.2-3.9 4096/1.8=89, 3.1/4092=61, 1198/3.5=58, ~3503=46...(27) HG12 ILE 100 - HG3 GLN 101 far 0 92 0 - 4.8-6.1 HB3 LEU 122 - HG3 GLN 101 far 0 99 0 - 8.4-11.8 QB ALA 63 - HG3 GLN 401 far 0 95 0 - 9.6-11.8 Violated in 0 structures by 0.00 A. Peak 4091 from c13no.peaks (1.47, 2.05, 34.43 ppm; 5.50 A increased from 4.48 A): 1 out of 2 assignments used, quality = 0.70: QB ALA 102 + HG3 GLN 101 OK 70 76 93 100 4.6-5.7 2.1/4094=92, 2.9/4104=84, 6.1=75, 5.0/4089=69...(12) HB3 LEU 118 - HG3 GLN 101 far 0 100 0 - 8.1-9.0 Violated in 3 structures by 0.02 A. Peak 4092 from c13no.peaks (0.55, 2.05, 34.43 ppm; 4.44 A): 1 out of 1 assignment used, quality = 0.91: QD1 LEU 96 + HG3 GLN 101 OK 91 93 98 100 2.6-4.3 3503/1.8=88, 3.1/4090=62, 3331/4089=61, 4062/3.0=58...(28) Violated in 0 structures by 0.00 A. Peak 4093 from c13no.peaks (0.89, 2.05, 34.43 ppm; 4.08 A): 2 out of 8 assignments used, quality = 0.87: QQG VAL 104 + HG3 GLN 101 OK 82 83 100 99 2.0-3.2 3504/1.8=67, 3501/4089=59, 3591/4092=39, 1211/4104=27...(11) HB3 LEU 96 + HG3 GLN 101 OK 27 63 43 100 2.6-5.0 1.8/4090=67, ~4096=57, 3.1/4092=53, ~3337=46...(27) QD1 ILE 100 - HG3 GLN 101 far 0 96 0 - 5.7-6.8 QD1 LEU 122 - HG3 GLN 101 far 0 76 0 - 5.8-7.2 QG2 ILE 100 - HG3 GLN 101 far 0 99 0 - 6.8-7.4 QD2 LEU 122 - HG3 GLN 101 far 0 73 0 - 7.6-9.2 QD2 LEU 118 - HG3 GLN 101 far 0 76 0 - 8.1-9.4 QG1 VAL 88 - HG3 GLN 101 far 0 92 0 - 9.1-11.6 Violated in 0 structures by 0.00 A. Peak 4094 from c13no.peaks (4.16, 2.05, 34.43 ppm; 4.68 A increased from 4.41 A): 1 out of 4 assignments used, quality = 0.65: HA ALA 102 + HG3 GLN 101 OK 65 71 93 100 3.8-5.2 2.9/4104=66, 2.1/4091=57, 5.4/4089=47, 3.6/4102=47...(13) HA PRO 98 - HG3 GLN 101 far 0 100 0 - 5.0-6.1 HA ARG 103 - HG3 GLN 101 far 0 71 0 - 7.1-7.9 HA GLU 99 - HG3 GLN 101 far 0 99 0 - 8.1-8.8 Violated in 4 structures by 0.05 A. Peak 4095 from c13no.peaks (4.16, 2.38, 34.43 ppm; 3.77 A): 0 out of 10 assignments used, quality = 0.00: HA ALA 102 + QG GLN 105 far 0 43 0 - 4.1-5.1 HA ALA 102 + HG2 GLN 101 far 0 71 0 - 5.4-6.2 HA PRO 98 + HG2 GLN 101 far 0 100 0 - 5.6-6.0 HA ARG 103 + QG GLN 105 far 0 43 0 - 6.4-7.1 HA PRO 98 + QG GLN 105 far 0 70 0 - 7.0-8.2 HA ARG 103 + HG2 GLN 101 far 0 71 0 - 8.5-9.2 HA GLU 99 + HG2 GLN 101 far 0 99 0 - 8.8-9.0 HA PHE 50 + HG2 GLN 101 far 0 90 0 - 9.2-11.0 HD2 PRO 112 + QG GLN 105 far 0 45 0 - 9.5-12.7 HA GLU 99 + QG GLN 105 far 0 69 0 - 9.9-10.8 Violated in 20 structures by 0.45 A. Peak 4096 from c13no.peaks (1.57, 2.38, 34.43 ppm; 3.81 A): 1 out of 7 assignments used, quality = 0.71: HB2 LEU 96 + HG2 GLN 101 OK 71 71 100 100 1.8-2.5 4090/1.8=57, 3.1/3503=53, 1198/1194=44, 3337=39...(26) HG12 ILE 100 - HG2 GLN 101 far 0 99 0 - 4.7-5.5 HB2 LEU 96 - QG GLN 105 far 0 43 0 - 6.9-8.4 HG12 ILE 100 - QG GLN 105 far 0 68 0 - 8.5-10.0 HB3 LEU 122 - HG2 GLN 101 far 0 100 0 - 8.8-12.2 QB ALA 63 - HG2 GLN 401 far 0 83 0 - 9.1-10.7 HB3 LEU 122 - QG GLN 105 far 0 71 0 - 9.8-12.7 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 0 46 0 - 5.1-6.0 QB ALA 102 + HG2 GLN 101 far 0 76 0 - 5.8-6.4 HB3 LEU 118 + QG GLN 105 far 0 70 0 - 8.1-9.8 HB3 LEU 118 + HG2 GLN 101 far 0 100 0 - 8.5-10.3 Violated in 20 structures by 1.16 A. Peak 4098 from c13no.peaks (2.06, 2.38, 34.43 ppm; 2.49 A): 2 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 OK 91 100 100 91 2.2-2.3 437=64, 3.0/656=25, 4.5/1194=16, 1134/4109=16...(14) HG3 GLN 101 - QG GLN 105 far 0 70 0 - 4.1-6.5 HB3 PRO 97 - HG2 GLN 101 far 0 81 0 - 6.5-7.7 HB2 GLN 101 - QG GLN 105 far 0 71 0 - 6.7-8.1 HB3 PRO 58 - HG2 GLN 101 far 0 85 0 - 7.3-10.3 QB GLU 99 - HG2 GLN 101 far 0 97 0 - 7.7-8.8 HB3 PRO 58 - HG2 GLN 401 far 0 85 0 - 8.7-11.5 Violated in 0 structures by 0.00 A. Peak 4099 from c13no.peaks (1.96, 2.05, 34.43 ppm; 3.19 A): 1 out of 8 assignments used, quality = 0.96: HB3 GLN 101 + HG3 GLN 101 OK 96 96 100 100 2.5-2.9 3.0=100 HB VAL 104 - HG3 GLN 101 far 10 100 10 - 2.8-6.1 HB3 PRO 98 - HG3 GLN 101 far 0 68 0 - 7.0-8.1 HB2 PRO 109 - HG3 GLN 101 far 0 63 0 - 7.5-9.4 HG LEU 118 - HG3 GLN 101 far 0 63 0 - 7.6-9.3 HG LEU 122 - HG3 GLN 101 far 0 63 0 - 9.2-10.5 HB2 GLU 53 - HG3 GLN 101 far 0 97 0 - 9.4-13.2 QB ARG 123 - HG3 GLN 101 far 0 97 0 - 9.6-11.9 Violated in 0 structures by 0.00 A. Peak 4100 from c13no.peaks (6.71, 2.05, 34.43 ppm; 4.35 A): 2 out of 2 assignments used, quality = 1.00: HE22 GLN 101 + HG3 GLN 101 OK 99 99 100 100 3.5-4.1 3.5=100 HE22 GLN 105 + HG3 GLN 101 OK 92 97 98 97 1.9-4.3 1229=93, 1228/1.8=31, 497/4094=29, 7.2/4093=16 Violated in 0 structures by 0.00 A. Peak 4101 from c13no.peaks (6.92, 2.05, 34.43 ppm; 5.50 A increased from 5.25 A): 1 out of 4 assignments used, quality = 0.97: H LEU 96 + HG3 GLN 101 OK 97 97 100 100 3.6-5.5 1183/1.8=92, 1184/3.0=84, 3.8/4090=77, 4.9/4092=63...(9) QD PHE 92 - HG3 GLN 101 far 7 99 8 - 5.2-7.0 HE22 GLN 59 - HG3 GLN 401 far 0 97 0 - 7.2-9.3 HE22 GLN 107 - HG3 GLN 101 far 0 71 0 - 8.0-9.5 Violated in 0 structures by 0.00 A. Peak 4102 from c13no.peaks (7.36, 2.05, 34.43 ppm; 5.50 A increased from 5.04 A): 1 out of 2 assignments used, quality = 0.57: H ARG 103 + HG3 GLN 101 OK 57 100 58 100 5.1-5.8 230/4104=81, 3522/4089=78, 3.6/4094=76, 3.7/4091=63...(9) H ILE 100 - HG3 GLN 101 far 0 100 0 - 6.4-6.7 Violated in 12 structures by 0.11 A. Peak 4103 from c13no.peaks (7.62, 2.05, 34.43 ppm; 3.94 A): 1 out of 3 assignments used, quality = 1.00: HE21 GLN 101 + HG3 GLN 101 OK 100 100 100 100 2.2-3.5 3.5=100 H ALA 95 - HG3 GLN 101 far 0 97 0 - 4.9-6.9 HE21 GLN 59 - HG3 GLN 401 far 0 99 0 - 5.6-8.3 Violated in 0 structures by 0.00 A. Peak 4104 from c13no.peaks (8.08, 2.05, 34.43 ppm; 4.67 A): 1 out of 2 assignments used, quality = 1.00: H ALA 102 + HG3 GLN 101 OK 100 100 100 100 3.7-4.6 1214/3.0=85, 3.6/4089=72, 2.9/4094=65, 3533/3.0=62...(12) H GLY 106 - HG3 GLN 101 far 0 96 0 - 6.1-7.6 Violated in 0 structures by 0.00 A. Peak 4105 from c13no.peaks (8.50, 2.05, 34.43 ppm; 4.58 A increased from 4.07 A): 1 out of 4 assignments used, quality = 1.00: H GLN 101 + HG3 GLN 101 OK 100 100 100 100 4.1-4.5 1134/3.0=90, 1135/3.0=88, 4.9=83, 4109/1.8=80...(22) H ALA 116 - HG3 GLN 101 far 0 100 0 - 7.0-9.9 H GLN 59 - HG3 GLN 401 far 0 96 0 - 8.7-11.4 H GLN 59 - HG3 GLN 101 far 0 96 0 - 9.8-13.7 Violated in 0 structures by 0.00 A. Peak 4106 from c13no.peaks (6.71, 2.38, 34.43 ppm; 3.69 A): 3 out of 4 assignments used, quality = 0.98: HE22 GLN 101 + HG2 GLN 101 OK 92 99 93 100 3.5-4.1 3.5=100 HE22 GLN 105 + QG GLN 105 OK 65 65 100 100 2.1-3.5 2.3=100 HE22 GLN 105 + HG2 GLN 101 OK 48 97 63 79 2.2-5.3 1229/1.8=55, 1228=33, 7.2/3596=13, 497/6.9=13 HE22 GLN 101 - QG GLN 105 far 0 68 0 - 4.1-7.6 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 7 assignments used, quality = 1.00: HE21 GLN 101 + HG2 GLN 101 OK 100 100 100 100 2.2-3.5 3.5=100 H ALA 95 - HG2 GLN 101 far 0 97 0 - 4.2-5.4 HE21 GLN 101 - QG GLN 105 far 0 70 0 - 4.3-7.7 HE21 GLN 59 - HG2 GLN 401 far 0 99 0 - 5.2-6.8 H ALA 95 - QG GLN 105 far 0 65 0 - 7.7-10.0 HE21 GLN 59 - QG GLN 405 far 0 68 0 - 8.7-11.8 H GLY 57 - HG2 GLN 101 far 0 98 0 - 10.0-12.1 Violated in 0 structures by 0.00 A. Peak 4108 from c13no.peaks (8.08, 2.38, 34.43 ppm; 4.64 A increased from 4.37 A): 1 out of 4 assignments used, quality = 0.63: H GLY 106 + QG GLN 105 OK 63 63 100 100 4.0-4.7 4.7=96, 2.5/3606=57, 3.6/460=56, 4.6/1215=49...(8) H ALA 102 - HG2 GLN 101 far 0 100 0 - 4.8-5.3 H ALA 102 - QG GLN 105 far 0 70 0 - 6.2-6.9 H GLY 106 - HG2 GLN 101 far 0 96 0 - 7.7-9.3 Violated in 2 structures by 0.00 A. Peak 4109 from c13no.peaks (8.50, 2.38, 34.43 ppm; 4.53 A increased from 3.81 A): 1 out of 6 assignments used, quality = 1.00: H GLN 101 + HG2 GLN 101 OK 100 100 100 100 4.1-4.4 1134/3.0=89, 1135/3.0=87, 2.9/656=81, 4.9=80...(21) H ALA 116 - HG2 GLN 101 far 0 100 0 - 7.0-8.8 H GLN 101 - QG GLN 105 far 0 70 0 - 7.6-8.6 H GLN 59 - HG2 GLN 401 far 0 96 0 - 8.3-9.8 H ALA 116 - QG GLN 105 far 0 70 0 - 9.0-11.3 H GLN 59 - HG2 GLN 101 far 0 96 0 - 9.1-12.0 Violated in 0 structures by 0.00 A. Peak 2 from c13ar.peaks (7.24, 7.24, 132.05 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 47 + QD PHE 47 OK 100 100 - 100 Peak 3 from c13ar.peaks (7.37, 7.37, 131.27 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE PHE 47 + QE PHE 47 OK 100 100 - 100 Peak 4 from c13ar.peaks (7.29, 7.29, 130.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE PHE 50 + QE PHE 50 OK 100 100 - 100 Peak 5 from c13ar.peaks (7.02, 7.02, 132.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 50 + QD PHE 50 OK 100 100 - 100 Peak 6 from c13ar.peaks (6.82, 6.82, 132.56 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD TYR 52 + QD TYR 52 OK 100 100 - 100 Peak 7 from c13ar.peaks (6.92, 6.92, 131.53 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 92 + QD PHE 92 OK 100 100 - 100 Peak 8 from c13ar.peaks (7.05, 7.05, 131.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE PHE 92 + QE PHE 92 OK 100 100 - 100 Peak 9 from c13ar.peaks (7.18, 7.18, 129.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ PHE 47 + HZ PHE 47 OK 100 100 - 100 Peak 10 from c13ar.peaks (6.89, 6.89, 128.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ PHE 92 + HZ PHE 92 OK 100 100 - 100 Peak 11 from c13ar.peaks (7.18, 7.18, 126.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD1 TRP 72 + HD1 TRP 72 OK 100 100 - 100 Peak 12 from c13ar.peaks (7.40, 7.40, 125.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HH2 TRP 72 + HH2 TRP 72 OK 100 100 - 100 Peak 13 from c13ar.peaks (7.10, 7.10, 120.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ3 TRP 72 + HZ3 TRP 72 OK 100 100 - 100 Peak 14 from c13ar.peaks (7.04, 7.04, 120.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 HIS 51 + HD2 HIS 51 OK 100 100 - 100 Peak 15 from c13ar.peaks (6.54, 6.54, 118.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE TYR 52 + QE TYR 52 OK 100 100 - 100 Peak 16 from c13ar.peaks (7.36, 7.36, 113.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ2 TRP 72 + HZ2 TRP 72 OK 100 100 - 100 Peak 17 from c13ar.peaks (8.16, 8.16, 137.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE1 HIS 51 + HE1 HIS 51 OK 100 100 - 100 Peak 18 from c13ar.peaks (7.11, 7.11, 120.14 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE3 TRP 72 + HE3 TRP 72 OK 100 100 - 100 Peak 39 from c13ar.peaks (6.55, 6.82, 132.56 ppm; 2.40 A): 1 out of 2 assignments used, quality = 0.93: QE TYR 52 + QD TYR 52 OK 93 93 100 100 2.2-2.2 2.2=100 QE TYR 52 - QD TYR 352 far 0 93 0 - 4.2-6.1 Violated in 0 structures by 0.00 A. Peak 40 from c13ar.peaks (3.82, 6.82, 132.56 ppm; 3.20 A): 1 out of 11 assignments used, quality = 0.98: HD2 PRO 97 + QD TYR 52 OK 98 100 100 98 2.3-2.8 1.8/241=43, 3413/252=32, 49/2.2=30, 2731/3486=29...(16) HD3 PRO 58 - QD TYR 52 far 0 100 0 - 3.3-4.7 HA GLU 54 - QD TYR 52 far 0 97 0 - 4.0-5.1 HD3 PRO 58 - QD TYR 352 far 0 100 0 - 4.3-6.4 HD3 PRO 98 - QD TYR 52 far 0 92 0 - 4.7-7.0 HA GLU 113 - QD TYR 352 far 0 78 0 - 6.8-8.7 QA GLY 128 - QD TYR 352 far 0 87 0 - 7.6-18.0 HD2 PRO 97 - QD TYR 352 far 0 100 0 - 7.7-9.3 HA GLU 113 - QD TYR 52 far 0 78 0 - 9.1-11.9 HD2 PRO 126 - QD TYR 352 far 0 100 0 - 9.5-16.9 HA GLU 54 - QD TYR 352 far 0 97 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 41 from c13ar.peaks (4.10, 6.82, 132.56 ppm; 3.28 A increased from 2.92 A): 2 out of 7 assignments used, quality = 0.99: HA TYR 52 + QD TYR 52 OK 97 100 100 97 2.5-3.3 3.7=68, 2073/61=44, 2.9/62=38, 2068/2.2=27...(10) HD2 PRO 58 + QD TYR 52 OK 57 98 60 97 2.5-4.0 48/2.2=58, 3.0/245=47, 3.6/42=36, 1.8/2161=30...(14) HD2 PRO 58 - QD TYR 352 far 0 98 0 - 4.7-5.9 HA TYR 52 - QD TYR 352 far 0 100 0 - 8.3-9.9 HA ALA 63 - QD TYR 52 far 0 100 0 - 9.2-11.3 HA GLU 114 - QD TYR 352 far 0 95 0 - 9.4-10.6 HA ALA 63 - QD TYR 352 far 0 100 0 - 9.7-12.6 Violated in 0 structures by 0.00 A. Peak 42 from c13ar.peaks (4.62, 6.82, 132.56 ppm; 3.87 A): 1 out of 2 assignments used, quality = 0.95: HA PRO 58 + QD TYR 52 OK 95 96 100 99 0.8-2.0 2.3/245=74, 46/2.2=66, 3.6/2161=35, ~230=30...(13) HA PRO 58 - QD TYR 352 far 0 96 0 - 5.4-6.9 Violated in 0 structures by 0.00 A. Peak 44 from c13ar.peaks (4.27, 6.82, 132.56 ppm; 3.66 A): 1 out of 5 assignments used, quality = 0.21: HB THR 56 + QD TYR 52 OK 21 73 33 88 3.3-6.9 2.1/248=38, ~1769=29, 4.1/63=28, 2120/61=23...(11) HA ALA 117 - QD TYR 352 far 0 71 0 - 5.1-7.0 HA THR 56 - QD TYR 52 far 0 95 0 - 5.3-7.2 HA ALA 55 - QD TYR 52 far 0 95 0 - 6.4-7.9 HA ALA 117 - QD TYR 52 far 0 71 0 - 8.6-11.5 Violated in 15 structures by 0.71 A. Peak 46 from c13ar.peaks (4.62, 6.54, 118.07 ppm; 3.96 A increased from 3.34 A): 1 out of 4 assignments used, quality = 0.99: HA PRO 58 + QE TYR 52 OK 99 99 100 99 2.9-3.9 42/2.2=70, 3.6/48=58, 2.3/230=54, ~245=44...(12) HA PRO 58 - QE TYR 352 far 0 99 0 - 4.6-7.5 HA GLU 125 - QE TYR 52 far 0 65 0 - 8.1-15.2 HA GLU 125 - QE TYR 352 far 0 65 0 - 8.7-13.7 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 6 assignments used, quality = 0.00: HA ALA 117 + QE TYR 352 far 0 71 0 - 4.3-6.9 HB THR 56 + QE TYR 52 far 0 73 0 - 4.9-8.0 HA ALA 55 + QE TYR 52 far 0 95 0 - 5.2-7.6 HA THR 56 + QE TYR 52 far 0 95 0 - 6.0-7.7 HA ALA 117 + QE TYR 52 far 0 71 0 - 8.6-11.7 HB THR 56 + QE TYR 352 far 0 73 0 - 10.0-13.4 Violated in 20 structures by 0.98 A. Peak 48 from c13ar.peaks (4.11, 6.54, 118.07 ppm; 3.48 A): 1 out of 5 assignments used, quality = 0.89: HD2 PRO 58 + QE TYR 52 OK 89 92 100 97 1.9-3.2 3.6/46=39, 3.0/230=36, 1760/8189=30, ~2161=28...(14) HD2 PRO 58 - QE TYR 352 far 0 92 0 - 4.0-5.8 HA TYR 52 - QE TYR 52 far 0 100 0 - 4.7-5.1 HA TYR 52 - QE TYR 352 far 0 100 0 - 7.8-10.2 HA GLU 114 - QE TYR 352 far 0 85 0 - 9.5-11.2 Violated in 0 structures by 0.00 A. Peak 49 from c13ar.peaks (3.83, 6.54, 118.07 ppm; 3.26 A increased from 3.07 A): 2 out of 12 assignments used, quality = 0.96: HA GLU 54 + QE TYR 52 OK 80 99 85 95 1.9-3.7 2183=66, 101/2190=38, 2184/2.2=29, 2.5/2193=27...(11) HD2 PRO 97 + QE TYR 52 OK 78 99 80 99 2.7-3.6 40/2.2=64, 1.8/228=38, 2731/237=33, ~241=29...(14) HD3 PRO 58 - QE TYR 52 far 0 97 0 - 3.5-4.4 HD3 PRO 58 - QE TYR 352 far 0 97 0 - 4.3-7.0 HD3 PRO 98 - QE TYR 52 far 0 97 0 - 5.2-8.1 HD2 PRO 97 - QE TYR 352 far 0 99 0 - 6.1-8.5 QA GLY 128 - QE TYR 352 far 0 95 0 - 6.7-16.7 HD2 PRO 126 - QE TYR 352 far 0 100 0 - 7.7-15.0 HA GLU 113 - QE TYR 352 far 0 65 0 - 7.8-9.7 HA GLU 54 - QE TYR 352 far 0 99 0 - 8.5-10.2 QA GLY 128 - QE TYR 52 far 0 95 0 - 8.8-18.2 HD2 PRO 126 - QE TYR 52 far 0 100 0 - 9.1-16.8 Violated in 0 structures by 0.00 A. Peak 50 from c13ar.peaks (4.91, 7.18, 126.87 ppm; 3.10 A): 0 out of 1 assignment used, quality = 0.00: HA TRP 72 + HD1 TRP 72 far 0 85 0 - 4.2-4.9 Violated in 20 structures by 1.63 A. Peak 51 from c13ar.peaks (4.70, 7.18, 126.87 ppm; 4.52 A increased from 3.61 A): 1 out of 1 assignment used, quality = 0.95: HA PRO 40 + HD1 TRP 72 OK 95 99 98 99 3.4-4.6 2.2/1567=70, 3.8/221=57, 1631/1651=57, 3.8/222=49...(7) Violated in 2 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 3 assignments used, quality = 0.97: HA GLU 41 + HD1 TRP 72 OK 97 99 100 98 3.2-4.6 160/54=60, 5.1/1567=46, 5.3/51=45, 650/648=38...(7) HA LEU 87 - HD1 TRP 72 far 0 76 0 - 7.1-8.0 HB2 SER 79 - HD1 TRP 72 far 0 65 0 - 9.6-15.1 Violated in 0 structures by 0.00 A. Peak 53 from c13ar.peaks (4.04, 7.18, 126.87 ppm; 4.70 A): 0 out of 4 assignments used, quality = 0.00: HA ALA 43 + HD1 TRP 72 far 0 100 0 - 5.7-7.1 HA ALA 42 + HD1 TRP 72 far 0 90 0 - 6.9-8.4 HA2 GLY 39 + HD1 TRP 72 far 0 85 0 - 7.1-7.9 HA LEU 68 + HD1 TRP 72 far 0 73 0 - 7.7-9.5 Violated in 20 structures by 1.31 A. Peak 54 from c13ar.peaks (8.44, 7.18, 126.87 ppm; 4.65 A increased from 4.13 A): 1 out of 1 assignment used, quality = 0.77: H ARG 44 + HD1 TRP 72 OK 77 87 90 99 3.2-4.9 647=83, 716/1651=69, 160/52=53, 1834/1832=23...(7) Violated in 1 structures by 0.01 A. Peak 55 from c13ar.peaks (6.82, 6.54, 118.07 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: QD TYR 52 + QE TYR 52 OK 100 100 100 100 2.2-2.2 2.2=100 QD TYR 52 - QE TYR 352 far 0 100 0 - 4.2-6.1 Violated in 0 structures by 0.00 A. Peak 56 from c13ar.peaks (7.34, 6.54, 118.07 ppm; 4.14 A): 0 out of 3 assignments used, quality = 0.00: H ILE 100 + QE TYR 52 far 0 81 0 - 6.0-7.2 H ILE 100 + QE TYR 352 far 0 81 0 - 8.7-10.2 H ARG 103 + QE TYR 52 far 0 90 0 - 9.7-10.8 Violated in 20 structures by 2.17 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 352 far 0 93 0 - 6.3-8.0 H ALA 117 + QE TYR 52 far 0 93 0 - 8.7-11.6 H HIS 51 + QE TYR 52 far 0 81 0 - 8.7-8.9 H ALA 63 + QE TYR 52 far 0 87 0 - 8.9-10.8 Violated in 20 structures by 2.50 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: HE21 GLN 101 + QE TYR 52 far 0 63 0 - 7.3-10.3 H LEU 122 + QE TYR 352 far 0 100 0 - 7.3-8.9 H LEU 122 + QE TYR 52 far 0 100 0 - 8.7-11.0 Violated in 20 structures by 2.64 A. Peak 59 from c13ar.peaks (8.46, 6.54, 118.07 ppm; 4.29 A increased from 4.04 A): 2 out of 4 assignments used, quality = 1.00: H GLU 53 + QE TYR 52 OK 99 99 100 100 3.9-4.2 61/2.2=87, 2073/2068=47, 2093/2087=39, 5.6/2183=36...(11) H GLU 54 + QE TYR 52 OK 81 87 95 98 2.8-4.3 3.0/2183=72, 4.4/2190=49, 3.3/2193=47, ~2184=34...(10) H GLU 53 - QE TYR 352 far 0 99 0 - 8.4-11.0 H GLU 54 - QE TYR 352 far 0 87 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 60 from c13ar.peaks (7.30, 6.82, 132.56 ppm; 3.46 A): 0 out of 2 assignments used, quality = 0.00: QE PHE 50 + QD TYR 52 far 0 93 0 - 6.4-7.4 QE PHE 50 + QD TYR 352 far 0 93 0 - 9.4-11.4 Violated in 20 structures by 3.60 A. Peak 61 from c13ar.peaks (8.46, 6.82, 132.56 ppm; 3.55 A): 1 out of 3 assignments used, quality = 0.96: H GLU 53 + QD TYR 52 OK 96 99 100 96 2.0-2.8 150=51, 2073/3.7=48, 2093/2088=34, 4.6/62=30...(10) H GLU 54 - QD TYR 52 far 0 87 0 - 3.7-4.5 H GLU 53 - QD TYR 352 far 0 99 0 - 9.1-11.1 Violated in 0 structures by 0.00 A. Peak 62 from c13ar.peaks (8.31, 6.82, 132.56 ppm; 4.17 A increased from 3.71 A): 1 out of 2 assignments used, quality = 0.89: H TYR 52 + QD TYR 52 OK 89 89 100 100 3.6-4.1 149=81, 791/2.1=80, 2.9/41=49, 4.6/61=48...(11) H TYR 52 - QD TYR 352 far 0 89 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 63 from c13ar.peaks (7.72, 6.82, 132.56 ppm; 5.15 A increased from 4.34 A): 1 out of 4 assignments used, quality = 0.94: H THR 56 + QD TYR 52 OK 94 99 95 100 3.7-5.3 4.1/44=77, 814/2088=62, 4.0/248=60, 813/2184=51...(10) H HIS 51 - QD TYR 52 far 0 100 0 - 6.6-6.8 H ALA 63 - QD TYR 52 far 0 100 0 - 7.2-9.0 H ALA 63 - QD TYR 352 far 0 100 0 - 9.0-11.3 Violated in 1 structures by 0.01 A. Peak 64 from c13ar.peaks (4.25, 8.16, 137.22 ppm; 4.36 A): 0 out of 3 assignments used, quality = 0.00: HA GLU 53 + HE1 HIS 51 far 0 78 0 - 4.6-7.4 HA THR 56 + HE1 HIS 51 far 0 100 0 - 8.1-10.2 HA ALA 55 + HE1 HIS 51 far 0 73 0 - 9.2-11.7 Violated in 20 structures by 1.73 A. Peak 65 from c13ar.peaks (8.37, 7.04, 120.66 ppm; 4.15 A): 0 out of 1 assignment used, quality = 0.00: H ARG 48 + HD2 HIS 51 far 0 100 0 - 9.2-10.7 Violated in 20 structures by 6.08 A. Peak 66 from c13ar.peaks (8.21, 7.04, 120.66 ppm; 4.55 A): 0 out of 0 assignments used, quality = 0.00: Peak 67 from c13ar.peaks (4.24, 7.04, 120.66 ppm; 4.07 A): 0 out of 5 assignments used, quality = 0.00: HA GLU 53 + HD2 HIS 51 far 0 100 0 - 5.6-7.4 HA THR 56 + HD2 HIS 51 far 0 90 0 - 5.7-8.2 HA GLU 60 + HD2 HIS 51 far 0 93 0 - 6.5-9.4 HA2 GLY 57 + HD2 HIS 51 far 0 60 0 - 7.3-9.9 HA ALA 117 + HD2 HIS 351 far 0 100 0 - 8.4-10.8 Violated in 20 structures by 1.48 A. Peak 69 from c13ar.peaks (4.13, 7.04, 120.66 ppm; 4.28 A): 1 out of 3 assignments used, quality = 0.85: HA PHE 50 + HD2 HIS 51 OK 85 96 100 89 2.7-3.6 796/320=56, 2041/4.0=43, 2028=37, 7.0/152=16...(6) HA TYR 52 - HD2 HIS 51 far 2 63 3 - 4.3-5.8 HA GLN 64 - HD2 HIS 51 far 0 98 0 - 9.5-10.7 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 4 assignments used, quality = 0.99: QD PHE 50 + QE PHE 50 OK 99 99 100 100 2.2-2.2 2.2=100 QE PHE 92 - QE PHE 350 far 0 89 0 - 3.6-6.3 HD2 HIS 51 - QE PHE 50 far 0 100 0 - 3.9-5.5 QE PHE 92 - QE PHE 50 far 0 89 0 - 7.2-8.9 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 3 assignments used, quality = 0.95: HA ALA 61 + QE PHE 50 OK 95 100 100 95 1.9-3.6 2258=69, ~277=36, 3.6/78=35, ~1666=32...(8) HB THR 56 - QE PHE 50 far 3 65 5 - 2.7-6.3 HB2 SER 111 - QE PHE 350 far 0 99 0 - 6.1-8.4 Violated in 1 structures by 0.00 A. Peak 72 from c13ar.peaks (4.12, 7.29, 130.75 ppm; 4.12 A increased from 3.66 A): 2 out of 6 assignments used, quality = 0.86: HA PHE 50 + QE PHE 50 OK 74 87 98 87 4.0-4.1 81/2.2=69, 5.6=39, 2029/6.5=22, 2041/8.4=11 HA ALA 63 + QE PHE 50 OK 48 78 75 82 3.4-4.6 3.0/76=33, 5.4/2071=29, 5.8/78=27, 6.5/264=23...(7) HA GLN 64 - QE PHE 50 far 17 100 18 - 3.9-5.1 HA TYR 52 - QE PHE 50 far 0 78 0 - 4.7-6.1 HD2 PRO 112 - QE PHE 350 far 0 97 0 - 5.5-7.4 HA ALA 63 - QE PHE 350 far 0 78 0 - 7.3-10.1 Violated in 1 structures by 0.01 A. Peak 74 from c13ar.peaks (7.30, 7.02, 132.31 ppm; 2.60 A): 1 out of 1 assignment used, quality = 0.98: QE PHE 50 + QD PHE 50 OK 98 98 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 75 from c13ar.peaks (7.71, 7.02, 132.31 ppm; 3.77 A): 2 out of 4 assignments used, quality = 0.98: H HIS 51 + QD PHE 50 OK 91 95 100 96 1.8-3.3 796/81=65, 4.5=60, 781/2.5=50, 782/6.4=19...(7) H ALA 63 + QD PHE 50 OK 77 90 98 87 1.9-3.6 906/2396=24, 6.2/277=21, 2406/281=18, 6.6/275=18...(15) H THR 56 - QD PHE 50 far 0 100 0 - 6.9-8.9 H ALA 63 - QD PHE 350 far 0 90 0 - 8.7-10.5 Violated in 0 structures by 0.00 A. Peak 76 from c13ar.peaks (7.75, 7.29, 130.75 ppm; 4.38 A): 2 out of 6 assignments used, quality = 0.93: H ALA 63 + QE PHE 50 OK 83 87 100 96 1.2-2.9 4.6/78=42, 2406/272=35, 389/8131=33, 906/271=33...(10) H HIS 51 + QE PHE 50 OK 57 81 83 86 3.5-4.6 781/4.4=38, 3.6/72=36, 142/2.2=33, 6.5=30...(6) H ALA 117 - QE PHE 350 far 0 93 0 - 6.1-7.7 H GLY 94 - QE PHE 50 far 0 60 0 - 8.1-9.0 H ALA 63 - QE PHE 350 far 0 87 0 - 8.4-10.5 H GLU 90 - QE PHE 350 far 0 100 0 - 8.9-11.3 Violated in 0 structures by 0.00 A. Peak 77 from c13ar.peaks (8.51, 7.29, 130.75 ppm; 4.45 A): 0 out of 6 assignments used, quality = 0.00: H ALA 116 + QE PHE 350 far 0 100 0 - 5.9-7.3 H GLN 59 + QE PHE 50 far 0 90 0 - 5.9-7.8 H LEU 89 + QE PHE 350 far 0 100 0 - 6.5-8.7 H LEU 68 + QE PHE 50 far 0 99 0 - 6.7-8.3 H GLN 59 + QE PHE 350 far 0 90 0 - 7.6-10.3 H LEU 89 + QE PHE 50 far 0 100 0 - 9.3-11.7 Violated in 20 structures by 1.04 A. Peak 78 from c13ar.peaks (8.10, 7.29, 130.75 ppm; 4.64 A): 1 out of 2 assignments used, quality = 0.66: H LEU 62 + QE PHE 50 OK 66 71 100 93 2.2-4.6 3.6/71=74, 887/271=35, 4.6/76=29, 6.9/8131=21...(6) H LEU 62 - QE PHE 350 far 0 71 0 - 7.4-9.9 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 - 6.9-7.8 H ALA 55 + QD PHE 50 far 0 99 0 - 8.4-10.4 Violated in 20 structures by 2.64 A. Peak 80 from c13ar.peaks (8.15, 7.02, 132.31 ppm; 4.61 A): 2 out of 5 assignments used, quality = 0.94: H GLN 64 + QD PHE 50 OK 85 87 100 98 2.3-4.3 3.8/275=62, 3.8/276=55, ~2071=39, 4.6/75=25...(11) H LEU 62 + QD PHE 50 OK 62 65 100 95 2.7-4.3 3.6/277=68, 887/284=29, 4.6/75=25, 2407/281=24...(10) HE1 HIS 51 - QD PHE 50 far 0 97 0 - 6.6-8.3 H LEU 93 - QD PHE 50 far 0 95 0 - 7.2-8.6 H LEU 62 - QD PHE 350 far 0 65 0 - 8.0-10.1 Violated in 0 structures by 0.00 A. Peak 81 from c13ar.peaks (4.14, 7.02, 132.31 ppm; 3.14 A): 1 out of 3 assignments used, quality = 0.92: HA PHE 50 + QD PHE 50 OK 92 100 100 92 1.6-2.0 3.7=59, 796/4.5=30, ~772=19, ~775=19...(10) HA GLN 64 - QD PHE 50 far 0 83 0 - 4.5-5.5 HD2 PRO 112 - QD PHE 350 far 0 99 0 - 7.2-9.4 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 8 assignments used, quality = 0.00: HA GLN 59 + QD PHE 50 far 0 100 0 - 5.6-7.1 HA GLN 91 + QD PHE 50 far 0 96 0 - 5.7-7.9 HA ARG 46 + QD PHE 50 far 0 76 0 - 6.7-8.4 HA GLN 59 + QD PHE 350 far 0 100 0 - 6.7-9.1 HA LEU 89 + QD PHE 350 far 0 78 0 - 7.1-10.1 HA PRO 112 + QD PHE 350 far 0 78 0 - 7.5-9.4 HA PRO 112 + QD PHE 50 far 0 78 0 - 8.2-10.1 HA LEU 89 + QD PHE 50 far 0 78 0 - 8.7-10.9 Violated in 20 structures by 1.39 A. Peak 84 from c13ar.peaks (3.98, 7.29, 130.75 ppm; 4.45 A): 0 out of 9 assignments used, quality = 0.00: HA GLN 59 + QE PHE 50 poor 16 71 23 - 4.1-6.7 HA PRO 112 + QE PHE 350 far 0 100 0 - 5.3-7.4 HA PHE 92 + QE PHE 50 far 0 96 0 - 5.8-6.9 HA GLN 59 + QE PHE 350 far 0 71 0 - 5.8-9.5 HA PHE 92 + QE PHE 350 far 0 96 0 - 7.1-9.4 HB3 SER 111 + QE PHE 350 far 0 95 0 - 7.5-9.7 HA GLN 91 + QE PHE 50 far 0 97 0 - 7.9-10.0 HA ARG 46 + QE PHE 50 far 0 100 0 - 8.6-10.4 HA PRO 112 + QE PHE 50 far 0 100 0 - 9.4-11.2 Violated in 14 structures by 0.39 A. Peak 85 from c13ar.peaks (7.92, 7.18, 129.20 ppm; 4.47 A): 1 out of 1 assignment used, quality = 1.00: H GLN 91 + HZ PHE 47 OK 100 100 100 100 1.9-4.1 1150=87, 3.3/288=73, 3.0/87=65, 3155/88=51...(9) 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 - 5.5-6.7 Violated in 20 structures by 1.60 A. Peak 87 from c13ar.peaks (3.97, 7.18, 129.20 ppm; 4.42 A): 1 out of 5 assignments used, quality = 0.99: HA GLN 91 + HZ PHE 47 OK 99 100 100 99 3.1-4.2 2.5/288=84, 3.0/85=63, 3.9/295=51, ~314=49...(6) HA PHE 92 - HZ PHE 47 far 0 73 0 - 6.4-7.0 HA PRO 112 - HZ PHE 47 far 0 97 0 - 7.4-10.0 HB3 SER 111 - HZ PHE 47 far 0 71 0 - 9.2-11.8 HA ARG 46 - HZ PHE 47 far 0 96 0 - 9.8-10.2 Violated in 0 structures by 0.00 A. Peak 88 from c13ar.peaks (3.73, 7.18, 129.20 ppm; 3.37 A): 1 out of 3 assignments used, quality = 0.83: HA VAL 88 + HZ PHE 47 OK 83 96 90 96 2.1-3.7 3153=69, 95/2.2=51, 3.0/321=27, 3140/291=22...(8) HA LEU 93 - HZ PHE 47 far 0 73 0 - 8.4-9.8 HA2 GLY 94 - HZ PHE 47 far 0 60 0 - 8.5-9.8 Violated in 2 structures by 0.03 A. Peak 90 from c13ar.peaks (7.38, 7.18, 129.20 ppm; 2.98 A): 1 out of 5 assignments used, quality = 0.96: QE PHE 47 + HZ PHE 47 OK 96 96 100 100 2.2-2.2 2.2=100 HZ2 TRP 72 - HZ PHE 47 far 0 90 0 - 3.9-5.5 HH2 TRP 72 - HZ PHE 47 far 0 89 0 - 4.9-6.3 H GLU 67 - HZ PHE 47 far 0 99 0 - 7.2-9.2 H GLU 67 - HZ PHE 347 far 0 99 0 - 9.0-11.0 Violated in 0 structures by 0.00 A. Peak 91 from c13ar.peaks (8.59, 7.37, 131.27 ppm; 4.82 A increased from 4.28 A): 1 out of 1 assignment used, quality = 0.94: H CYS 69 + QE PHE 47 OK 94 100 95 100 3.4-4.7 96/2.2=87, 986/311=65, 984/312=53, 4.1/2520=45...(9) Violated in 0 structures by 0.00 A. Peak 92 from c13ar.peaks (4.32, 7.37, 131.27 ppm; 4.59 A): 0 out of 2 assignments used, quality = 0.00: HA ALA 61 + QE PHE 47 far 0 99 0 - 7.4-9.2 HB2 SER 111 + QE PHE 47 far 0 93 0 - 8.3-11.0 Violated in 20 structures by 3.38 A. Peak 93 from c13ar.peaks (3.94, 7.37, 131.27 ppm; 4.23 A): 2 out of 4 assignments used, quality = 0.89: HA GLN 91 + QE PHE 47 OK 71 73 98 99 3.3-4.3 2.5/314=75, ~288=47, 3.6/425=38, ~1150=37...(9) HA LEU 65 + QE PHE 47 OK 61 63 98 100 2.5-4.2 102/2.2=74, 3.0/315=66, 4.0/318=54, 3.7/317=47...(9) HA LEU 89 - QE PHE 47 far 0 97 0 - 5.7-7.4 HA GLN 59 - QE PHE 347 far 0 97 0 - 9.8-11.7 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 4 assignments used, quality = 0.95: HA VAL 88 + QE PHE 47 OK 95 96 100 100 1.5-3.0 3154=87, 88/2.2=82, 3.2/316=57, 3.2/2762=28...(13) HA2 GLY 94 - QE PHE 47 far 0 60 0 - 7.8-8.8 HA LEU 93 - QE PHE 47 far 0 73 0 - 8.3-9.5 HA VAL 88 - QE PHE 347 far 0 96 0 - 9.5-11.1 Violated in 0 structures by 0.00 A. Peak 96 from c13ar.peaks (8.60, 7.24, 132.05 ppm; 4.09 A): 1 out of 2 assignments used, quality = 0.96: H CYS 69 + QD PHE 47 OK 96 97 100 100 2.1-3.5 200=76, 91/2.2=54, 4.1/301=49, 4.7/306=41...(12) H LEU 65 - QD PHE 47 far 8 60 13 - 4.0-4.8 Violated in 0 structures by 0.00 A. Peak 97 from c13ar.peaks (7.96, 7.24, 132.05 ppm; 5.50 A increased from 4.68 A): 1 out of 3 assignments used, quality = 0.90: H ARG 70 + QD PHE 47 OK 90 100 90 100 4.3-5.7 194/96=83, 2551/2547=63, 2544/2542=55, 7.0/301=41...(8) H LEU 73 - QD PHE 47 far 0 60 0 - 8.3-9.7 H GLU 41 - QD PHE 47 far 0 100 0 - 8.5-9.5 Violated in 2 structures by 0.01 A. Peak 98 from c13ar.peaks (7.95, 7.37, 131.27 ppm; 4.88 A increased from 4.60 A): 2 out of 4 assignments used, quality = 0.72: H GLN 91 + QE PHE 47 OK 63 63 100 100 2.9-4.9 3.3/314=79, 1150/2.2=55, ~288=51, ~87=49...(14) H ARG 70 + QE PHE 47 OK 24 90 28 98 4.6-6.0 194/91=54, 4.7/311=54, 97/2.2=48, 4.7/312=45...(9) H ARG 70 - QE PHE 347 far 0 90 0 - 9.5-10.9 H GLU 41 - QE PHE 47 far 0 89 0 - 9.6-10.8 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 HZ2 TRP 72 - QD PHE 47 far 0 100 0 - 4.5-6.0 H GLU 67 - QD PHE 47 far 0 85 0 - 4.5-5.8 HH2 TRP 72 - QD PHE 47 far 0 60 0 - 5.5-6.5 H TRP 72 - QD PHE 47 far 0 76 0 - 8.3-8.8 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 2.8-3.4 3.7=86, 3.0/131=42, 1975/306=31, ~674=25...(10) HA GLU 41 - QD PHE 47 far 0 63 0 - 6.1-7.1 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 = 0.75: HA LEU 65 + QD PHE 47 OK 75 76 100 99 1.5-2.5 3.0/302=57, 2386=55, 4.0/304=44, 4.0/2404=41...(11) HA GLN 91 - QD PHE 47 far 0 60 0 - 4.3-5.7 HA LEU 89 - QD PHE 47 far 0 100 0 - 7.7-9.5 Violated in 0 structures by 0.00 A. Peak 103 from c13ar.peaks (3.78, 7.24, 132.05 ppm; 5.03 A increased from 4.24 A): 2 out of 10 assignments used, quality = 0.82: HA ARG 66 + QD PHE 47 OK 68 81 85 99 3.3-5.6 5.4/102=52, 8158/96=44, 6.1/302=43, 6.3/304=39...(12) HA LEU 45 + QD PHE 47 OK 45 90 53 95 4.8-5.6 1958/4.3=54, 673/131=53, 6.3/303=43, 7.5/1837=25...(7) HA LEU 62 - QD PHE 47 far 0 100 0 - 5.9-6.8 HA LEU 84 - QD PHE 347 far 0 90 0 - 7.8-9.7 HA2 GLY 94 - QD PHE 47 far 0 78 0 - 8.2-9.3 HA ARG 66 - QD PHE 347 far 0 81 0 - 8.3-10.4 HA LEU 84 - QD PHE 47 far 0 90 0 - 8.4-10.1 HD3 PRO 112 - QD PHE 47 far 0 65 0 - 8.6-10.0 HA3 GLY 94 - QD PHE 47 far 0 98 0 - 9.7-10.6 HA LEU 93 - QD PHE 47 far 0 65 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 104 from c13ar.peaks (7.92, 7.18, 126.87 ppm; 4.34 A): 0 out of 0 assignments used, quality = 0.00: Peak 105 from c13ar.peaks (7.05, 6.92, 131.53 ppm; 2.49 A): 1 out of 4 assignments used, quality = 1.00: QE PHE 92 + QD PHE 92 OK 100 100 100 100 2.2-2.2 2.2=100 QE PHE 92 - QD PHE 392 far 0 100 0 - 5.2-7.4 HD2 HIS 51 - QD PHE 92 far 0 89 0 - 8.7-10.1 HD2 HIS 51 - QD PHE 392 far 0 89 0 - 9.8-11.8 Violated in 0 structures by 0.00 A. Peak 106 from c13ar.peaks (8.13, 6.92, 131.53 ppm; 4.21 A): 3 out of 6 assignments used, quality = 1.00: H LEU 93 + QD PHE 92 OK 100 100 100 100 2.2-3.1 440=100, 444/2.4=76, 2.9/107=66, 767/149=53...(20) H LEU 62 + QD PHE 392 OK 34 98 35 99 3.8-5.3 882/8145=74, 4.4/8215=53, 187/2.2=45, 887/8289=42...(13) H LEU 62 + QD PHE 92 OK 33 98 35 96 3.1-5.6 4.4/147=50, 3.0/1852=47, 2300/2298=25, 186=25...(15) H GLN 64 - QD PHE 392 far 0 100 0 - 4.6-7.2 H GLN 64 - QD PHE 92 far 0 100 0 - 7.4-9.5 H LEU 93 - QD PHE 392 far 0 100 0 - 9.8-11.5 Violated in 0 structures by 0.00 A. Peak 107 from c13ar.peaks (3.78, 6.92, 131.53 ppm; 3.97 A): 1 out of 12 assignments used, quality = 0.65: HA LEU 93 + QD PHE 92 OK 65 65 100 100 2.2-2.7 2.9/440=60, 3.9/149=48, 1864=44, 3.6/432=43...(17) HA LEU 62 - QD PHE 92 far 17 100 18 - 3.3-5.2 HD3 PRO 112 - QD PHE 92 far 10 65 15 - 3.8-5.3 HA GLU 113 - QD PHE 92 far 2 85 3 - 3.6-6.5 HA3 GLY 94 - QD PHE 92 far 0 98 0 - 4.5-5.5 HA2 GLY 94 - QD PHE 92 far 0 78 0 - 4.8-5.8 HA LEU 62 - QD PHE 392 far 0 100 0 - 5.2-6.9 HA ARG 66 - QD PHE 392 far 0 81 0 - 7.7-10.6 HA VAL 104 - QD PHE 92 far 0 87 0 - 7.8-9.6 HA GLU 113 - QD PHE 392 far 0 85 0 - 8.0-10.6 HA ARG 66 - QD PHE 92 far 0 81 0 - 8.5-9.8 HD3 PRO 112 - QD PHE 392 far 0 65 0 - 9.7-11.9 Violated in 0 structures by 0.00 A. Peak 108 from c13ar.peaks (3.98, 6.92, 131.53 ppm; 3.39 A): 3 out of 9 assignments used, quality = 0.99: HA PHE 92 + QD PHE 92 OK 95 96 100 99 3.0-3.2 3.7=76, 3.6/440=37, 3.0/129=36, 435/432=28...(19) HA PRO 112 + QD PHE 92 OK 79 100 83 96 2.3-3.8 2.3/144=60, 3742/1687=33, 3746/147=32, 3743/150=26...(14) HA GLN 59 + QD PHE 392 OK 20 71 35 82 1.9-5.0 111/2.2=31, 1604/8145=19, 2.5/152=15, 2195/2308=12...(16) HA GLN 59 - QD PHE 92 poor 11 71 35 46 2.8-6.9 2195/8215=12, 877/186=9, 2195/147=9, 111/2.2=7...(11) HA GLN 91 - QD PHE 92 far 0 97 0 - 6.1-6.5 HB3 SER 111 - QD PHE 92 far 0 95 0 - 6.5-8.2 HA PHE 92 - QD PHE 392 far 0 96 0 - 7.1-8.5 HA GLN 105 - QD PHE 92 far 0 99 0 - 7.5-9.5 HA PRO 112 - QD PHE 392 far 0 100 0 - 8.3-10.3 Violated in 0 structures by 0.00 A. Peak 109 from c13ar.peaks (6.55, 7.05, 131.01 ppm; 4.04 A): 0 out of 2 assignments used, quality = 0.00: QE TYR 52 + QE PHE 392 far 0 93 0 - 5.6-7.7 QE TYR 52 + QE PHE 92 far 0 93 0 - 6.0-7.8 Violated in 20 structures by 1.93 A. Peak 110 from c13ar.peaks (4.63, 7.05, 131.01 ppm; 4.46 A): 1 out of 2 assignments used, quality = 0.30: HA PRO 58 + QE PHE 392 OK 30 87 35 99 3.8-6.2 1605/8146=58, 3.8/157=52, 2.3/156=45, 875/187=30...(17) HA PRO 58 - QE PHE 92 far 2 87 3 - 4.5-5.9 Violated in 14 structures by 1.08 A. Peak 111 from c13ar.peaks (3.97, 7.05, 131.01 ppm; 3.66 A increased from 3.44 A): 2 out of 10 assignments used, quality = 0.89: HA GLN 59 + QE PHE 392 OK 82 95 93 94 1.8-3.6 5.3/110=24, 2.5/159=23, 2215/187=22, ~170=21...(18) HA PRO 112 + QE PHE 92 OK 36 97 40 93 2.7-4.5 3742/180=46, ~144=38, 108/2.2=25, 3805/964=19...(13) HA GLN 59 - QE PHE 92 poor 19 95 35 58 1.5-6.7 2195/8216=16, 4.9/2175=14, 4.9/2170=12, 2215/187=8...(11) HA PHE 92 - QE PHE 92 far 0 73 0 - 4.7-4.9 HA PHE 92 - QE PHE 392 far 0 73 0 - 6.6-8.5 HB3 SER 111 - QE PHE 92 far 0 71 0 - 7.3-9.6 HA GLN 105 - QE PHE 92 far 0 100 0 - 7.5-9.7 HA PRO 112 - QE PHE 392 far 0 97 0 - 8.0-10.3 HA GLN 91 - QE PHE 92 far 0 100 0 - 8.3-8.6 QA GLY 121 - QE PHE 92 far 0 99 0 - 9.5-11.1 Violated in 1 structures by 0.00 A. Peak 112 from c13ar.peaks (3.78, 7.05, 131.01 ppm; 4.34 A increased from 4.08 A): 2 out of 12 assignments used, quality = 0.70: HA LEU 93 + QE PHE 92 OK 60 65 93 98 3.4-4.3 107/2.2=80, 3.9/3290=44, ~440=41, 3332/165=38...(8) HA GLU 113 + QE PHE 92 OK 26 85 40 76 2.5-6.8 3842/162=50, 7.5/180=20, 3824/964=17, 4.9/159=14...(6) HA3 GLY 94 - QE PHE 92 far 0 98 0 - 5.0-6.7 HA LEU 62 - QE PHE 92 far 0 100 0 - 5.3-7.1 HA LEU 62 - QE PHE 392 far 0 100 0 - 5.3-7.3 HD3 PRO 112 - QE PHE 92 far 0 65 0 - 5.4-7.1 HA2 GLY 94 - QE PHE 92 far 0 78 0 - 5.7-7.3 HA VAL 104 - QE PHE 92 far 0 87 0 - 7.2-8.5 HA GLU 113 - QE PHE 392 far 0 85 0 - 8.1-10.9 HA ARG 66 - QE PHE 392 far 0 81 0 - 9.4-12.1 HA2 GLY 94 - QE PHE 392 far 0 78 0 - 9.6-11.5 HD3 PRO 112 - QE PHE 392 far 0 65 0 - 10.0-12.4 Violated in 0 structures by 0.00 A. Peak 113 from c13ar.peaks (7.05, 6.89, 128.40 ppm; 3.00 A): 1 out of 3 assignments used, quality = 1.00: QE PHE 92 + HZ PHE 92 OK 100 100 100 100 2.2-2.2 2.2=100 QE PHE 92 - HZ PHE 392 far 0 100 0 - 5.7-8.4 HD2 HIS 51 - HZ PHE 392 far 0 89 0 - 9.8-12.5 Violated in 0 structures by 0.00 A. Peak 114 from c13ar.peaks (6.90, 7.05, 131.01 ppm; 2.40 A): 2 out of 10 assignments used, quality = 1.00: HZ PHE 92 + QE PHE 92 OK 99 99 100 100 2.2-2.2 2.2=100 QD PHE 92 + QE PHE 92 OK 87 87 100 100 2.2-2.2 2.2=100 HE22 GLN 59 - QE PHE 392 far 2 93 3 - 2.3-3.9 HE22 GLN 59 - QE PHE 92 far 0 93 0 - 5.1-8.6 QD PHE 92 - QE PHE 392 far 0 87 0 - 5.2-7.4 HZ PHE 92 - QE PHE 392 far 0 99 0 - 5.7-8.4 HE22 GLN 64 - QE PHE 392 far 0 60 0 - 6.5-11.2 HE22 GLN 107 - QE PHE 92 far 0 100 0 - 9.4-11.1 H PHE 50 - QE PHE 92 far 0 100 0 - 9.5-10.8 H PHE 50 - QE PHE 392 far 0 100 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 115 from c13ar.peaks (6.55, 6.89, 128.40 ppm; 4.30 A): 0 out of 2 assignments used, quality = 0.00: QE TYR 52 + HZ PHE 392 far 0 93 0 - 5.0-7.4 QE TYR 52 + HZ PHE 92 far 0 93 0 - 5.4-8.1 Violated in 20 structures by 1.37 A. Peak 116 from c13ar.peaks (4.62, 6.89, 128.40 ppm; 4.37 A): 1 out of 2 assignments used, quality = 0.31: HA PRO 58 + HZ PHE 92 OK 31 99 33 95 4.0-6.5 2.3/168=86, ~2175=23, ~2170=21, ~156=20...(8) HA PRO 58 - HZ PHE 392 far 5 99 5 - 4.3-6.5 Violated in 15 structures by 0.87 A. Peak 117 from c13ar.peaks (3.93, 6.89, 128.40 ppm; 3.91 A increased from 3.47 A): 2 out of 6 assignments used, quality = 0.93: HA ALA 116 + HZ PHE 92 OK 92 97 95 99 1.9-4.1 2.1/176=72, 3959/174=43, ~162=43, 3892=41...(11) HA GLN 59 + HZ PHE 92 OK 20 81 35 71 2.6-8.0 4.9/168=37, 5.3/116=29, 2196/8306=20, 4.9/2174=5...(10) HA GLN 59 - HZ PHE 392 far 14 81 18 - 3.5-5.3 HA ALA 115 - HZ PHE 92 far 0 100 0 - 4.8-7.3 HA LEU 89 - HZ PHE 92 far 0 100 0 - 7.8-10.0 HA ALA 116 - HZ PHE 392 far 0 97 0 - 7.8-10.4 Violated in 0 structures by 0.00 A. Peak 119 from c13ar.peaks (7.12, 7.36, 113.93 ppm; 4.37 A increased from 3.68 A): 1 out of 2 assignments used, quality = 0.89: HZ3 TRP 72 + HZ2 TRP 72 OK 89 89 100 100 4.3-4.3 4.3=100 HE3 TRP 72 - HZ2 TRP 72 far 0 100 0 - 5.0-5.0 Violated in 0 structures by 0.00 A. Peak 120 from c13ar.peaks (4.51, 7.40, 125.83 ppm; 3.94 A): 1 out of 2 assignments used, quality = 0.82: HA LEU 87 + HH2 TRP 72 OK 82 96 100 86 1.3-1.9 121/2.5=53, 4.0/205=28, 3.7/203=27, 250/5.0=25...(7) HA LEU 87 - HH2 TRP 372 far 0 96 0 - 8.5-10.2 Violated in 0 structures by 0.00 A. Peak 121 from c13ar.peaks (4.50, 7.36, 113.93 ppm; 4.43 A): 1 out of 1 assignment used, quality = 0.98: HA LEU 87 + HZ2 TRP 72 OK 98 100 100 98 2.4-3.6 120/2.5=75, 250/2.8=42, 5.4/138=33, 6.3/194=30...(10) Violated in 0 structures by 0.00 A. Peak 122 from c13ar.peaks (3.31, 7.11, 120.14 ppm; 3.77 A): 1 out of 1 assignment used, quality = 0.88: HB2 TRP 72 + HE3 TRP 72 OK 88 97 100 91 2.9-3.6 4.2=73, 2638/123=28, 229/5.7=24, 7.3/208=14...(7) Violated in 0 structures by 0.00 A. Peak 123 from c13ar.peaks (3.12, 7.11, 120.14 ppm; 4.43 A increased from 3.94 A): 1 out of 1 assignment used, quality = 0.90: HA CYS 69 + HE3 TRP 72 OK 90 98 95 97 2.9-4.5 213/2.5=56, 3.5/136=54, 2638/122=45, 2637/4.2=38...(7) Violated in 3 structures by 0.01 A. Peak 124 from c13ar.peaks (2.77, 7.11, 120.14 ppm; 4.34 A increased from 3.85 A): 1 out of 2 assignments used, quality = 0.99: HB3 TRP 72 + HE3 TRP 72 OK 99 99 100 100 4.0-4.2 4.2=100 HD3 ARG 78 - HE3 TRP 72 far 0 100 0 - 9.1-13.7 Violated in 0 structures by 0.00 A. Peak 125 from c13ar.peaks (1.62, 7.11, 120.14 ppm; 4.53 A): 0 out of 8 assignments used, quality = 0.00: QB ALA 43 - HE3 TRP 72 far 0 98 0 - 4.8-5.6 QG ARG 66 - HE3 TRP 72 far 0 65 0 - 7.1-9.8 HG2 LYS 80 - HE3 TRP 372 far 0 100 0 - 7.4-11.3 QG ARG 66 - HE3 TRP 372 far 0 65 0 - 7.9-10.7 QG ARG 48 - HE3 TRP 72 far 0 100 0 - 9.4-11.9 QG ARG 46 - HE3 TRP 72 far 0 60 0 - 9.6-13.0 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 2 assignments used, quality = 0.78: H PHE 92 + QD PHE 92 OK 78 78 100 100 4.2-4.2 4.5=94, 3250/2.4=78, 4.6/440=50, 2317/147=50...(20) H PHE 92 - QD PHE 392 far 0 78 0 - 8.2-9.8 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): 1 out of 7 assignments used, quality = 0.54: H ALA 61 + QE PHE 392 OK 54 57 95 99 3.1-4.7 2.9/8146=74, ~8145=58, 4.5/187=37, 6.7/8216=29...(11) H ALA 117 - QE PHE 92 poor 20 100 20 - 4.7-6.9 H GLY 94 - QE PHE 92 far 2 90 3 - 4.8-5.9 H ALA 61 - QE PHE 92 far 1 57 3 - 4.6-7.5 H GLU 90 - QE PHE 92 far 0 96 0 - 8.7-10.0 H GLY 94 - QE PHE 392 far 0 90 0 - 9.4-11.2 H ALA 117 - QE PHE 392 far 0 100 0 - 9.4-11.5 Violated in 0 structures by 0.00 A. Peak 131 from c13ar.peaks (7.88, 7.05, 131.01 ppm; 4.57 A): 0 out of 1 assignment used, quality = 0.00: H VAL 119 + QE PHE 92 far 0 68 0 - 5.1-6.4 Violated in 20 structures by 1.39 A. Peak 132 from c13ar.peaks (8.11, 7.05, 131.01 ppm; 4.70 A increased from 4.42 A): 3 out of 7 assignments used, quality = 0.96: H LEU 62 + QE PHE 392 OK 91 99 93 100 3.5-4.9 187=72, 882/8146=70, 4.4/8216=54, 4.5/130=48...(12) H LEU 93 + QE PHE 92 OK 41 78 53 100 4.4-5.4 440/2.2=69, 2.9/112=50, ~107=49, 444/4.4=47...(15) H LEU 62 + QE PHE 92 OK 32 99 35 91 4.0-6.2 ~1852=40, 186/2.2=31, 4.4/166=31, 187=25...(13) H GLN 64 - QE PHE 392 far 0 89 0 - 5.0-8.2 H ALA 102 - QE PHE 92 far 0 57 0 - 8.1-9.5 H GLN 64 - QE PHE 92 far 0 89 0 - 8.4-10.8 H LEU 93 - QE PHE 392 far 0 78 0 - 9.4-11.4 Violated in 0 structures by 0.00 A. Peak 133 from c13ar.peaks (8.50, 7.05, 131.01 ppm; 4.67 A): 3 out of 6 assignments used, quality = 1.00: H GLN 59 + QE PHE 392 OK 99 99 100 100 2.1-4.0 3.5/110=62, 839/1688=53, 2.9/111=49, 5.0/157=44...(23) H ALA 116 + QE PHE 92 OK 90 97 93 100 2.2-4.8 964=82, 2.9/162=80, 982/180=76, ~176=50...(16) H GLN 59 + QE PHE 92 OK 26 99 35 76 3.4-7.2 3.9/2175=29, 3.9/2170=26, 2.9/111=12, 2305/2302=10...(13) H GLN 101 - QE PHE 92 far 0 100 0 - 6.3-7.8 H LEU 89 - QE PHE 92 far 0 96 0 - 6.9-9.2 H ALA 116 - QE PHE 392 far 0 97 0 - 7.8-10.2 Violated in 0 structures by 0.00 A. Peak 134 from c13ar.peaks (9.93, 7.40, 125.83 ppm; 4.58 A): 0 out of 1 assignment used, quality = 0.00: HE ARG 48 + HH2 TRP 72 far 0 100 0 - 7.6-10.1 Violated in 20 structures by 4.62 A. Peak 135 from c13ar.peaks (10.33, 7.40, 125.83 ppm; 5.05 A): 1 out of 1 assignment used, quality = 1.00: HE1 TRP 72 + HH2 TRP 72 OK 100 100 100 100 5.0-5.0 5.0=100 Violated in 0 structures by 0.00 A. Peak 136 from c13ar.peaks (7.96, 7.11, 120.14 ppm; 4.59 A): 1 out of 3 assignments used, quality = 0.92: H ARG 70 + HE3 TRP 72 OK 92 100 100 92 3.3-4.3 3.5/123=60, 195/4.3=54, 991/208=42, 990/3094=15 H ARG 70 - HE3 TRP 372 far 0 100 0 - 8.8-10.5 H GLU 41 - HE3 TRP 72 far 0 100 0 - 9.0-9.9 Violated in 0 structures by 0.00 A. Peak 137 from c13ar.peaks (8.04, 7.11, 120.14 ppm; 4.64 A): 0 out of 4 assignments used, quality = 0.00: H LEU 84 + HE3 TRP 72 far 0 100 0 - 7.0-9.1 H LEU 84 + HE3 TRP 372 far 0 100 0 - 7.9-8.8 H ARG 78 + HE3 TRP 72 far 0 89 0 - 9.5-11.1 H ARG 78 + HE3 TRP 372 far 0 89 0 - 9.7-11.0 Violated in 20 structures by 2.36 A. Peak 138 from c13ar.peaks (4.21, 7.36, 113.93 ppm; 5.09 A increased from 4.79 A): 1 out of 3 assignments used, quality = 0.70: HA LEU 86 + HZ2 TRP 72 OK 70 76 93 100 3.7-5.1 4.0/194=70, 2.9/3074=65, 4.0/193=65, 5.4/121=50...(10) HA GLU 67 - HZ2 TRP 72 far 0 100 0 - 8.6-10.5 HA GLU 67 - HZ2 TRP 372 far 0 100 0 - 8.9-10.3 Violated in 0 structures by 0.00 A. Peak 139 from c13ar.peaks (4.06, 7.36, 113.93 ppm; 4.98 A): 0 out of 4 assignments used, quality = 0.00: HA GLU 85 + HZ2 TRP 72 far 0 97 0 - 7.0-8.5 HA GLU 90 + HZ2 TRP 72 far 0 71 0 - 7.2-9.3 HA LEU 68 + HZ2 TRP 72 far 0 100 0 - 7.5-9.7 HA ALA 43 + HZ2 TRP 72 far 0 92 0 - 8.3-9.7 Violated in 20 structures by 1.75 A. Peak 140 from c13ar.peaks (6.56, 6.92, 131.53 ppm; 4.66 A): 0 out of 2 assignments used, quality = 0.00: QE TYR 52 + QD PHE 392 far 0 92 0 - 7.6-9.6 QE TYR 52 + QD PHE 92 far 0 92 0 - 7.8-9.0 Violated in 20 structures by 2.88 A. Peak 141 from c13ar.peaks (3.08, 6.92, 131.53 ppm; 3.42 A): 1 out of 4 assignments used, quality = 0.83: HB2 PHE 92 + QD PHE 92 OK 83 83 100 100 2.3-2.7 2.4=100 HD2 ARG 66 - QD PHE 392 far 0 99 0 - 5.1-10.0 HB2 PHE 92 - QD PHE 392 far 0 83 0 - 7.0-9.4 HD2 ARG 66 - QD PHE 92 far 0 99 0 - 8.1-12.0 Violated in 0 structures by 0.00 A. Peak 142 from c13ar.peaks (2.33, 6.92, 131.53 ppm; 5.50 A increased from 4.51 A): 1 out of 8 assignments used, quality = 0.85: HB VAL 88 + QD PHE 92 OK 85 100 85 100 3.8-5.8 2.1/150=100, 1165/4.5=60, 6.1/3192=41, ~3150=11 HG3 GLU 60 - QD PHE 392 far 8 63 13 - 5.5-9.6 HB VAL 88 - QD PHE 392 far 0 100 0 - 6.4-8.8 HG3 GLU 60 - QD PHE 92 far 0 63 0 - 7.4-12.0 HB2 LEU 87 - QD PHE 92 far 0 100 0 - 7.9-10.1 QB GLN 107 - QD PHE 92 far 0 65 0 - 7.9-10.9 QG GLU 99 - QD PHE 92 far 0 96 0 - 9.7-10.7 HB2 LEU 87 - QD PHE 392 far 0 100 0 - 9.9-12.1 Violated in 5 structures by 0.05 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 9 assignments used, quality = 0.96: HB3 PRO 112 + QD PHE 92 OK 96 100 100 96 1.4-3.0 3796/150=39, 8266/8215=39, 3751/147=35, 1166/4.5=28...(15) QB ALA 61 - QD PHE 92 far 9 89 10 - 3.3-5.4 HB2 LEU 93 - QD PHE 92 far 0 83 0 - 4.0-4.7 HB3 GLU 113 - QD PHE 92 far 0 99 0 - 4.7-8.5 QB ALA 61 - QD PHE 392 far 0 89 0 - 4.9-6.7 HB3 PRO 109 - QD PHE 92 far 0 73 0 - 5.6-7.6 HG LEU 118 - QD PHE 92 far 0 73 0 - 6.5-8.5 HB3 PRO 112 - QD PHE 392 far 0 100 0 - 7.1-9.3 HB3 GLU 113 - QD PHE 392 far 0 99 0 - 9.4-12.7 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 4 assignments used, quality = 0.90: QB ALA 115 + QD PHE 92 OK 68 99 73 95 2.0-3.7 1687=58, 180/2.2=55, 3320/148=27, 178/3.8=26...(12) HG LEU 62 + QD PHE 92 OK 68 83 85 96 1.4-3.6 2.1/147=54, ~8212=26, 4.3/1852=21, 2288/150=18...(20) HG LEU 62 - QD PHE 392 far 12 83 15 - 3.0-6.6 QB ALA 115 - QD PHE 392 far 0 99 0 - 8.2-10.1 Violated in 0 structures by 0.00 A. Peak 147 from c13ar.peaks (0.29, 6.92, 131.53 ppm; 3.74 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 62 + QD PHE 92 OK 100 100 100 100 1.3-3.3 2308=96, 8212/2.4=58, 3751/144=42, 2.1/145=39...(28) QD2 LEU 62 - QD PHE 392 far 15 100 15 - 3.5-4.7 Violated in 0 structures by 0.00 A. Peak 148 from c13ar.peaks (0.54, 6.92, 131.53 ppm; 3.90 A): 1 out of 2 assignments used, quality = 0.85: QD1 LEU 96 + QD PHE 92 OK 85 100 85 100 2.4-3.8 165/2.2=70, 3353=42, 182/3.8=41, ~167=40...(15) QD1 LEU 96 - QD PHE 392 far 0 100 0 - 8.1-9.9 Violated in 8 structures by 0.06 A. Peak 149 from c13ar.peaks (0.77, 6.92, 131.53 ppm; 3.93 A increased from 3.14 A): 1 out of 3 assignments used, quality = 0.71: QD2 LEU 93 + QD PHE 92 OK 71 73 98 99 3.3-4.0 3289=70, 3.9/107=47, 767/440=46, 2.1/3296=35...(15) QD1 LEU 65 - QD PHE 92 far 10 83 13 - 3.6-5.6 QD1 LEU 65 - QD PHE 392 far 0 83 0 - 4.5-6.0 Violated in 2 structures by 0.00 A. Peak 150 from c13ar.peaks (0.91, 6.92, 131.53 ppm; 3.72 A): 1 out of 10 assignments used, quality = 0.91: QG1 VAL 88 + QD PHE 92 OK 91 100 93 98 2.4-4.0 3796/144=47, 2760=42, 2262/147=37, 1169/4.5=32...(17) QD1 LEU 93 - QD PHE 92 far 0 63 0 - 5.1-5.6 QG1 VAL 88 - QD PHE 392 far 0 100 0 - 5.2-6.6 QD1 LEU 118 - QD PHE 92 far 0 71 0 - 5.5-7.5 HB3 LEU 96 - QD PHE 92 far 0 95 0 - 5.6-6.9 QD1 ILE 100 - QD PHE 92 far 0 65 0 - 6.5-7.5 QD2 LEU 118 - QD PHE 92 far 0 99 0 - 7.2-8.8 QG2 ILE 100 - QD PHE 92 far 0 99 0 - 8.4-9.5 QD2 LEU 86 - QD PHE 92 far 0 89 0 - 9.2-10.7 QD1 ILE 100 - QD PHE 392 far 0 65 0 - 9.4-10.1 Violated in 3 structures by 0.04 A. Peak 151 from c13ar.peaks (1.07, 6.92, 131.53 ppm; 4.13 A): 0 out of 4 assignments used, quality = 0.00: QG1 VAL 119 + QD PHE 92 far 0 65 0 - 4.6-5.9 QD1 LEU 68 + QD PHE 392 far 0 83 0 - 7.9-10.2 QG1 VAL 119 + QD PHE 392 far 0 65 0 - 8.3-10.4 QD1 LEU 68 + QD PHE 92 far 0 83 0 - 8.3-9.9 Violated in 20 structures by 1.10 A. Peak 152 from c13ar.peaks (2.08, 6.92, 131.53 ppm; 4.22 A): 3 out of 11 assignments used, quality = 0.98: HB2 PRO 112 + QD PHE 92 OK 93 93 100 100 1.5-3.2 1.8/144=92, 3794/150=52, 3752/147=49, 8264/8215=37...(12) QB GLN 59 + QD PHE 392 OK 64 68 100 94 1.7-3.6 170/3.8=35, 159/2.2=31, ~111=28, 7.0/8145=22...(19) HB3 PRO 58 + QD PHE 392 OK 20 98 23 91 4.1-8.7 ~110=42, ~157=40, ~156=29, 2175/2.2=16...(12) QB GLN 59 - QD PHE 92 poor 12 68 35 52 3.4-8.3 2266/8215=15, 2266/147=11, 159/2.2=7, ~111=7...(10) HG2 PRO 109 - QD PHE 92 far 0 78 0 - 5.2-7.7 HB3 PRO 58 - QD PHE 92 far 0 98 0 - 5.8-7.3 QB GLU 114 - QD PHE 92 far 0 57 0 - 6.5-8.4 HB2 GLN 101 - QD PHE 92 far 0 65 0 - 6.6-7.5 HB2 PRO 112 - QD PHE 392 far 0 93 0 - 6.9-8.7 QB GLN 105 - QD PHE 92 far 0 97 0 - 7.8-9.6 HG3 PRO 97 - QD PHE 92 far 0 90 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 153 from c13ar.peaks (-0.07, 6.92, 131.53 ppm; 5.38 A increased from 4.53 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 96 + QD PHE 92 OK 99 99 100 100 3.7-5.4 2.1/148=99, 167/2.2=95, 183/3.8=77, ~165=76...(11) QD2 LEU 96 - QD PHE 392 far 0 99 0 - 7.4-8.5 Violated in 1 structures by 0.00 A. Peak 154 from c13ar.peaks (3.08, 7.05, 131.01 ppm; 4.72 A increased from 3.78 A): 1 out of 4 assignments used, quality = 0.83: HB2 PHE 92 + QE PHE 92 OK 83 83 100 100 4.4-4.5 4.4=100 HD2 ARG 66 - QE PHE 392 far 0 99 0 - 6.8-11.9 HB2 PHE 92 - QE PHE 392 far 0 83 0 - 7.2-9.5 HD2 ARG 66 - QE PHE 92 far 0 99 0 - 9.5-13.5 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 - 5.4-7.1 HD3 PRO 97 + QE PHE 392 far 0 65 0 - 9.2-10.2 Violated in 20 structures by 1.77 A. Peak 156 from c13ar.peaks (2.39, 7.05, 131.01 ppm; 4.20 A): 2 out of 7 assignments used, quality = 0.51: HB2 PRO 58 + QE PHE 392 OK 35 100 35 99 3.5-6.7 2.3/110=64, 2.3/157=62, ~169=46, 8262/1657=34...(19) HB2 PRO 58 + QE PHE 92 OK 24 100 25 98 3.8-5.9 168/2.2=83, ~116=42, 1.8/2175=30, 2133/163=26...(12) HG2 GLN 101 - QE PHE 92 far 14 92 15 - 4.0-5.6 HG2 GLU 60 - QE PHE 392 far 11 89 13 - 3.6-8.6 HG2 GLU 114 - QE PHE 92 far 0 100 0 - 6.4-9.5 HG2 GLU 60 - QE PHE 92 far 0 89 0 - 7.3-11.5 QG GLN 105 - QE PHE 92 far 0 97 0 - 7.3-9.6 Violated in 7 structures by 0.34 A. Peak 157 from c13ar.peaks (2.28, 7.05, 131.01 ppm; 4.56 A increased from 4.05 A): 1 out of 10 assignments used, quality = 0.80: HG2 PRO 58 + QE PHE 392 OK 80 87 93 100 3.3-4.6 169/2.2=85, 3.8/110=56, 2.3/156=46, 606/3973=27...(20) HB VAL 119 - QE PHE 92 far 0 98 0 - 4.8-6.2 HG2 PRO 58 - QE PHE 92 far 0 87 0 - 5.0-6.8 HG3 GLU 114 - QE PHE 92 far 0 98 0 - 6.0-8.1 HB2 GLN 64 - QE PHE 392 far 0 100 0 - 7.2-10.5 HG2 PRO 97 - QE PHE 92 far 0 100 0 - 7.4-9.1 HB2 LEU 89 - QE PHE 92 far 0 95 0 - 7.7-10.5 QB GLN 107 - QE PHE 92 far 0 83 0 - 7.9-10.1 HB VAL 119 - QE PHE 392 far 0 98 0 - 8.8-11.1 HB2 GLN 64 - QE PHE 92 far 0 100 0 - 9.6-11.9 Violated in 3 structures by 0.03 A. Peak 158 from c13ar.peaks (1.91, 7.05, 131.01 ppm; 3.31 A): 0 out of 10 assignments used, quality = 0.00: HB3 PRO 112 + QE PHE 92 far 2 100 3 - 3.2-4.9 QB ALA 61 + QE PHE 392 far 0 89 0 - 4.0-5.5 QB ALA 61 + QE PHE 92 far 0 89 0 - 4.0-5.7 HB3 GLU 113 + QE PHE 92 far 0 99 0 - 4.3-9.0 HB3 PRO 109 + QE PHE 92 far 0 73 0 - 5.4-8.3 HG LEU 118 + QE PHE 92 far 0 73 0 - 5.5-7.7 HB2 LEU 93 + QE PHE 92 far 0 83 0 - 5.8-6.8 HB3 PRO 112 + QE PHE 392 far 0 100 0 - 7.3-9.7 HG LEU 122 + QE PHE 92 far 0 73 0 - 9.2-10.7 HB3 GLU 113 + QE PHE 392 far 0 99 0 - 9.6-13.0 Violated in 16 structures by 0.28 A. Peak 159 from c13ar.peaks (2.09, 7.05, 131.01 ppm; 3.99 A): 3 out of 10 assignments used, quality = 0.96: QB GLN 59 + QE PHE 392 OK 82 83 100 99 1.3-3.7 170/2.2=45, 2.5/111=43, 1620/1657=38, 5.4/110=29...(25) HB2 PRO 112 + QE PHE 92 OK 64 99 70 92 2.9-4.5 ~144=53, 8264/8216=32, 152/2.2=31, 3752/166=22...(11) HB3 PRO 58 + QE PHE 392 OK 32 92 35 99 1.8-6.8 2.3/110=58, 2.3/157=56, ~169=41, 1.8/156=41...(17) QB GLN 59 - QE PHE 92 poor 19 83 35 64 2.0-8.0 5.4/2175=15, 5.4/2170=14, 2266/8216=12, 2.5/111=10...(14) HB3 PRO 58 - QE PHE 92 far 7 92 8 - 4.0-5.3 HG2 PRO 109 - QE PHE 92 far 0 90 0 - 5.6-7.9 QB GLU 114 - QE PHE 92 far 0 73 0 - 6.2-8.6 QB GLN 105 - QE PHE 92 far 0 100 0 - 7.3-9.5 HB2 PRO 112 - QE PHE 392 far 0 99 0 - 7.3-9.2 HG3 PRO 97 - QE PHE 92 far 0 97 0 - 7.7-9.6 Violated in 0 structures by 0.00 A. Peak 160 from c13ar.peaks (1.62, 7.05, 131.01 ppm; 4.22 A): 1 out of 3 assignments used, quality = 0.98: QB ALA 95 + QE PHE 92 OK 98 98 100 100 2.4-3.3 1721/2.2=85, 1722=77, 3311/167=46, 1716/5.6=35...(13) QB ALA 95 - QE PHE 392 poor 10 98 30 34 4.1-5.4 3310/8146=16, 1725/130=14, 1726/187=7 QG ARG 48 - QE PHE 92 far 0 100 0 - 8.3-10.2 Violated in 0 structures by 0.00 A. Peak 162 from c13ar.peaks (1.26, 7.05, 131.01 ppm; 3.86 A): 1 out of 6 assignments used, quality = 0.90: QB ALA 116 + QE PHE 92 OK 90 90 100 99 1.7-3.7 176/2.2=70, 1657=54, 2.9/964=40, 4.6/180=40...(17) QG2 THR 56 - QE PHE 392 far 0 83 0 - 5.1-6.9 QB ALA 116 - QE PHE 392 far 0 90 0 - 5.2-7.3 HG3 GLN 91 - QE PHE 92 far 0 90 0 - 6.8-8.1 QG2 THR 56 - QE PHE 92 far 0 83 0 - 6.9-9.6 HG3 GLN 91 - QE PHE 392 far 0 90 0 - 7.6-10.0 Violated in 0 structures by 0.00 A. Peak 163 from c13ar.peaks (1.10, 7.05, 131.01 ppm; 3.99 A increased from 3.55 A): 1 out of 4 assignments used, quality = 0.95: QG1 VAL 119 + QE PHE 92 OK 95 100 95 100 2.8-4.2 3973=95, 174/2.2=71, 3951/165=59, 3949/167=54...(11) QG2 VAL 88 - QE PHE 92 far 0 90 0 - 5.9-7.6 QG1 VAL 119 - QE PHE 392 far 0 100 0 - 6.8-9.1 QG2 VAL 88 - QE PHE 392 far 0 90 0 - 6.8-7.9 Violated in 2 structures by 0.02 A. Peak 164 from c13ar.peaks (0.77, 7.05, 131.01 ppm; 3.36 A): 0 out of 4 assignments used, quality = 0.00: QD2 LEU 93 + QE PHE 92 far 0 60 0 - 4.0-4.7 QD1 LEU 65 + QE PHE 392 far 0 92 0 - 5.3-7.2 QD1 LEU 65 + QE PHE 92 far 0 92 0 - 5.4-7.1 QD2 LEU 93 + QE PHE 392 far 0 60 0 - 9.7-11.6 Violated in 20 structures by 0.87 A. Peak 165 from c13ar.peaks (0.54, 7.05, 131.01 ppm; 3.82 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 96 + QE PHE 92 OK 100 100 100 100 1.5-2.4 148/2.2=66, 3354=64, 2.1/167=63, 182/2.2=55...(14) QD1 LEU 96 - QE PHE 392 far 0 100 0 - 6.8-8.8 Violated in 0 structures by 0.00 A. Peak 166 from c13ar.peaks (0.29, 7.05, 131.01 ppm; 4.87 A increased from 3.90 A): 2 out of 2 assignments used, quality = 0.99: QD2 LEU 62 + QE PHE 92 OK 97 100 98 100 2.8-4.9 147/2.2=94, 8212/4.4=61, 2309=41, 3238/4.4=40...(20) QD2 LEU 62 + QE PHE 392 OK 55 100 55 100 3.8-5.5 8215/2.2=97, 8216=88, ~8306=67, 8209/8146=58...(15) Violated in 0 structures by 0.00 A. Peak 167 from c13ar.peaks (-0.07, 7.05, 131.01 ppm; 4.10 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 96 + QE PHE 92 OK 100 100 100 100 1.7-3.7 3349=89, 2.1/165=78, 183/2.2=62, 3949/163=58...(14) QD2 LEU 96 - QE PHE 392 far 0 100 0 - 5.8-7.4 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 7 assignments used, quality = 0.22: HB2 PRO 58 + HZ PHE 92 OK 22 100 28 81 2.8-5.7 2.3/116=49, 156/2.2=22, 2133/174=19, ~2175=16...(10) HB2 PRO 58 - HZ PHE 392 poor 20 100 20 - 3.2-6.6 HG2 GLU 60 - HZ PHE 392 far 0 89 0 - 4.7-10.0 HG2 GLN 101 - HZ PHE 92 far 0 92 0 - 6.0-7.9 HG2 GLU 114 - HZ PHE 92 far 0 100 0 - 7.4-11.1 HG2 GLU 60 - HZ PHE 92 far 0 89 0 - 8.0-13.1 QG GLN 105 - HZ PHE 92 far 0 97 0 - 9.5-11.8 Violated in 13 structures by 0.90 A. Peak 169 from c13ar.peaks (2.28, 6.89, 128.40 ppm; 3.97 A increased from 3.74 A): 1 out of 9 assignments used, quality = 0.75: HG2 PRO 58 + HZ PHE 392 OK 75 87 95 91 2.2-3.9 157/2.2=56, ~156=23, 2.3/170=18, 6.4/170=15...(17) HB VAL 119 - HZ PHE 92 far 0 98 0 - 4.8-6.4 HG2 PRO 58 - HZ PHE 92 far 0 87 0 - 4.8-6.9 HG3 GLU 114 - HZ PHE 92 far 0 98 0 - 6.8-9.5 HG2 PRO 97 - HZ PHE 92 far 0 100 0 - 7.8-10.4 HB VAL 119 - HZ PHE 392 far 0 98 0 - 8.9-11.9 HB2 GLN 64 - HZ PHE 392 far 0 100 0 - 9.1-12.9 QB GLN 107 - HZ PHE 92 far 0 83 0 - 9.4-11.5 HB2 LEU 89 - HZ PHE 92 far 0 95 0 - 9.4-12.8 Violated in 4 structures by 0.02 A. Peak 170 from c13ar.peaks (2.09, 6.89, 128.40 ppm; 4.28 A increased from 3.61 A): 2 out of 10 assignments used, quality = 0.84: QB GLN 59 + HZ PHE 392 OK 77 83 100 92 1.8-4.2 159/2.2=33, ~111=29, 1620/8133=28, 6.4/169=27...(14) HB3 PRO 58 + HZ PHE 392 OK 32 92 35 99 1.9-6.4 2.3/169=77, ~110=43, ~157=42, ~156=30...(15) HB3 PRO 58 - HZ PHE 92 poor 18 92 20 - 2.9-5.2 QB GLN 59 - HZ PHE 92 far 12 83 15 - 3.5-9.1 HB2 PRO 112 - HZ PHE 92 far 2 99 3 - 4.3-6.0 QB GLU 114 - HZ PHE 92 far 0 73 0 - 7.0-9.9 HG2 PRO 109 - HZ PHE 92 far 0 90 0 - 7.2-9.6 HG3 PRO 97 - HZ PHE 92 far 0 97 0 - 7.7-10.7 HB2 PRO 112 - HZ PHE 392 far 0 99 0 - 9.1-11.1 QB GLN 105 - HZ PHE 92 far 0 100 0 - 9.2-11.8 Violated in 0 structures by 0.00 A. Peak 171 from c13ar.peaks (1.91, 6.89, 128.40 ppm; 4.16 A): 0 out of 9 assignments used, quality = 0.00: HB3 PRO 112 + HZ PHE 92 far 0 100 0 - 4.4-6.5 QB ALA 61 + HZ PHE 92 far 0 89 0 - 4.5-6.6 QB ALA 61 + HZ PHE 392 far 0 89 0 - 5.4-7.2 HB3 GLU 113 + HZ PHE 92 far 0 99 0 - 6.0-10.6 HG LEU 118 + HZ PHE 92 far 0 73 0 - 6.2-8.5 HB3 PRO 109 + HZ PHE 92 far 0 73 0 - 6.8-9.9 HB2 LEU 93 + HZ PHE 92 far 0 83 0 - 8.0-9.0 HB3 PRO 112 + HZ PHE 392 far 0 100 0 - 9.2-12.0 HG LEU 122 + HZ PHE 92 far 0 73 0 - 9.6-11.6 Violated in 19 structures by 0.36 A. Peak 174 from c13ar.peaks (1.10, 6.89, 128.40 ppm; 3.93 A increased from 3.50 A): 1 out of 4 assignments used, quality = 0.84: QG1 VAL 119 + HZ PHE 92 OK 84 100 85 99 2.5-4.9 163/2.2=68, 3951/182=48, 3949/183=48, 3972=42...(10) QG1 VAL 119 - HZ PHE 392 far 0 100 0 - 7.0-9.9 QG2 VAL 88 - HZ PHE 92 far 0 90 0 - 7.8-9.5 QG2 VAL 88 - HZ PHE 392 far 0 90 0 - 8.9-10.1 Violated in 2 structures by 0.08 A. Peak 176 from c13ar.peaks (1.26, 6.89, 128.40 ppm; 3.81 A): 1 out of 6 assignments used, quality = 0.86: QB ALA 116 + HZ PHE 92 OK 86 90 98 98 1.4-3.8 162/2.2=67, 2.1/117=55, 8133=40, 4.6/178=30...(14) QG2 THR 56 - HZ PHE 392 far 0 83 0 - 5.5-8.0 QB ALA 116 - HZ PHE 392 far 0 90 0 - 5.6-8.0 QG2 THR 56 - HZ PHE 92 far 0 83 0 - 7.3-11.0 HG3 GLN 91 - HZ PHE 92 far 0 90 0 - 8.5-10.0 HG3 GLN 91 - HZ PHE 392 far 0 90 0 - 9.9-12.7 Violated in 3 structures by 0.02 A. Peak 178 from c13ar.peaks (1.41, 6.89, 128.40 ppm; 4.74 A increased from 4.21 A): 1 out of 5 assignments used, quality = 0.97: QB ALA 115 + HZ PHE 92 OK 97 100 98 100 2.7-4.7 180/2.2=94, 4.6/176=58, 1687/3.8=57, 3320/182=55...(6) HG LEU 62 - HZ PHE 92 far 2 92 3 - 4.7-6.7 HG LEU 62 - HZ PHE 392 far 0 92 0 - 5.8-9.7 QB ALA 115 - HZ PHE 392 far 0 100 0 - 8.9-10.9 QB ALA 55 - HZ PHE 392 far 0 71 0 - 9.6-11.3 Violated in 0 structures by 0.00 A. Peak 180 from c13ar.peaks (1.41, 7.05, 131.01 ppm; 3.63 A increased from 3.23 A): 1 out of 5 assignments used, quality = 0.97: QB ALA 115 + QE PHE 92 OK 97 100 98 100 1.6-3.6 1688=93, 1687/2.2=53, 178/2.2=42, 3320/165=37...(12) HG LEU 62 - QE PHE 92 far 16 92 18 - 2.9-4.9 HG LEU 62 - QE PHE 392 far 2 92 3 - 3.6-7.4 QB ALA 115 - QE PHE 392 far 0 100 0 - 7.6-9.6 QB ALA 55 - QE PHE 392 far 0 71 0 - 9.3-10.6 Violated in 0 structures by 0.00 A. Peak 181 from c13ar.peaks (0.99, 6.89, 128.40 ppm; 3.75 A): 0 out of 4 assignments used, quality = 0.00: QG2 VAL 119 + HZ PHE 92 far 0 97 0 - 4.2-5.1 QG2 VAL 119 + HZ PHE 392 far 0 97 0 - 7.0-9.0 HG LEU 65 + HZ PHE 92 far 0 90 0 - 8.8-9.9 HG LEU 65 + HZ PHE 392 far 0 90 0 - 9.1-11.3 Violated in 20 structures by 0.87 A. Peak 182 from c13ar.peaks (0.54, 6.89, 128.40 ppm; 4.41 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 96 + HZ PHE 92 OK 100 100 100 100 1.9-3.7 165/2.2=85, 2.1/183=79, 3951/174=68, 148/3.8=60...(9) QD1 LEU 96 - HZ PHE 392 far 0 100 0 - 7.8-10.1 Violated in 0 structures by 0.00 A. Peak 183 from c13ar.peaks (-0.06, 6.89, 128.40 ppm; 4.18 A): 1 out of 2 assignments used, quality = 0.93: QD2 LEU 96 + HZ PHE 92 OK 93 93 100 99 1.6-3.8 2.1/182=67, 167/2.2=66, 3949/174=58, ~165=50...(8) QD2 LEU 96 - HZ PHE 392 far 0 93 0 - 6.0-8.1 Violated in 0 structures by 0.00 A. Peak 184 from c13ar.peaks (3.20, 7.40, 125.83 ppm; 4.35 A): 0 out of 6 assignments used, quality = 0.00: HD2 ARG 70 + HH2 TRP 372 far 2 73 3 - 4.2-6.6 HD2 ARG 44 + HH2 TRP 72 far 0 81 0 - 5.3-6.6 HD2 ARG 70 + HH2 TRP 72 far 0 73 0 - 5.7-8.6 HD3 PRO 75 + HH2 TRP 72 far 0 68 0 - 6.8-8.4 QD ARG 74 + HH2 TRP 72 far 0 98 0 - 7.1-9.6 HD3 PRO 75 + HH2 TRP 372 far 0 68 0 - 7.3-8.4 Violated in 19 structures by 0.47 A. Peak 185 from c13ar.peaks (3.20, 7.36, 113.93 ppm; 4.17 A): 1 out of 6 assignments used, quality = 0.74: HD2 ARG 44 + HZ2 TRP 72 OK 74 83 98 91 2.9-4.2 3.0/199=58, ~253=37, ~1836=31, ~263=24...(6) HD2 ARG 70 - HZ2 TRP 372 far 0 71 0 - 6.1-8.5 QD ARG 74 - HZ2 TRP 72 far 0 99 0 - 7.7-10.0 HD2 ARG 70 - HZ2 TRP 72 far 0 71 0 - 7.9-10.7 HD3 PRO 75 - HZ2 TRP 72 far 0 71 0 - 8.9-10.2 HD3 PRO 75 - HZ2 TRP 372 far 0 71 0 - 9.0-10.1 Violated in 1 structures by 0.00 A. Peak 186 from c13ar.peaks (2.61, 7.36, 113.93 ppm; 4.78 A increased from 3.82 A): 2 out of 4 assignments used, quality = 0.95: HB2 CYS 69 + HZ2 TRP 72 OK 91 99 93 100 2.9-5.1 1.8/188=95, 200/2.5=82, 3.0/2538=47, 2550=22...(6) HD3 ARG 44 + HZ2 TRP 72 OK 42 100 43 100 3.3-5.9 1.8/185=92, 3.0/199=74, 1836/2.8=56, 1832/5.0=38...(7) HG2 MET 83 - HZ2 TRP 72 far 0 93 0 - 5.5-8.5 HB3 PHE 50 - HZ2 TRP 72 far 0 100 0 - 9.6-12.9 Violated in 1 structures by 0.00 A. Peak 188 from c13ar.peaks (2.48, 7.36, 113.93 ppm; 3.90 A): 1 out of 2 assignments used, quality = 0.54: HB3 CYS 69 + HZ2 TRP 72 OK 54 68 95 83 2.3-4.1 ~200=40, 1.8/186=35, 3.0/2538=31, ~2550=13...(7) QB GLU 90 - HZ2 TRP 72 far 0 97 0 - 4.2-6.3 Violated in 2 structures by 0.02 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: HB2 LEU 89 + HZ2 TRP 72 far 0 71 0 - 6.0-9.3 HG2 PRO 40 + HZ2 TRP 72 far 0 73 0 - 8.1-9.1 Violated in 20 structures by 2.93 A. Peak 190 from c13ar.peaks (1.78, 7.36, 113.93 ppm; 4.42 A increased from 3.93 A): 2 out of 9 assignments used, quality = 0.95: HB2 LEU 86 + HZ2 TRP 72 OK 82 87 95 100 3.4-4.5 3.1/194=67, 3.1/193=62, 3074=56, 2.9/138=52...(17) HG LEU 86 + HZ2 TRP 72 OK 74 76 98 100 1.5-4.5 2.1/194=81, 2.1/193=74, 3.0/3074=50, 3.7/138=46...(16) HG LEU 87 - HZ2 TRP 72 poor 17 68 25 - 4.2-6.2 QE MET 83 - HZ2 TRP 72 far 0 98 0 - 5.6-8.4 QB LEU 84 - HZ2 TRP 72 far 0 65 0 - 6.5-8.7 QB ARG 48 - HZ2 TRP 72 far 0 100 0 - 6.8-8.7 HG LEU 87 - HZ2 TRP 372 far 0 68 0 - 7.7-10.5 QB LEU 84 - HZ2 TRP 372 far 0 65 0 - 7.8-9.4 HB3 GLU 41 - HZ2 TRP 72 far 0 95 0 - 8.7-10.4 Violated in 0 structures by 0.00 A. Peak 191 from c13ar.peaks (1.34, 7.36, 113.93 ppm; 4.40 A increased from 3.91 A): 2 out of 4 assignments used, quality = 0.81: HB3 LEU 86 + HZ2 TRP 72 OK 60 100 60 100 1.6-4.7 3.1/194=67, 3.1/193=61, 1.8/3074=58, 2.9/138=52...(16) ?HB3 LEU 73 + HZ2 TRP 72 OK 51 84 93 66 3.8-4.7 1781/198=34, 255/2.8=33, 3051/193=20, 3169/3095=4 HB3 LEU 65 - HZ2 TRP 72 far 0 97 0 - 5.7-7.9 HB3 LEU 89 - HZ2 TRP 72 far 0 100 0 - 6.2-8.4 Violated in 0 structures by 0.00 A. Peak 192 from c13ar.peaks (1.00, 7.36, 113.93 ppm; 4.57 A increased from 3.85 A): 1 out of 4 assignments used, quality = 0.95: ?HB3 LEU 73 + HZ2 TRP 72 OK 95 100 95 100 3.8-4.7 204/2.5=99, 1894/198=46, 215/4.3=34, 1933/3095=15 QD2 LEU 87 - HZ2 TRP 72 far 0 100 0 - 5.4-6.4 QD2 LEU 87 - HZ2 TRP 372 far 0 100 0 - 5.8-6.9 HG LEU 65 - HZ2 TRP 72 far 0 65 0 - 7.9-10.4 Violated in 1 structures by 0.01 A. Peak 193 from c13ar.peaks (0.89, 7.36, 113.93 ppm; 4.18 A): 1 out of 6 assignments used, quality = 0.99: QD2 LEU 86 + HZ2 TRP 72 OK 99 99 100 100 1.5-2.6 2.1/194=74, 259/2.8=57, 3078=49, 3.1/3074=43...(17) ?HB3 LEU 73 - HZ2 TRP 72 poor 7 100 33 21 3.8-4.7 2562/188=21 QG1 VAL 88 - HZ2 TRP 72 far 0 97 0 - 7.0-8.1 QG2 VAL 77 - HZ2 TRP 72 far 0 97 0 - 8.7-11.9 QG1 VAL 88 - HZ2 TRP 372 far 0 97 0 - 9.5-11.8 QG1 VAL 77 - HZ2 TRP 72 far 0 99 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 194 from c13ar.peaks (0.69, 7.36, 113.93 ppm; 4.09 A): 1 out of 2 assignments used, quality = 0.71: QD1 LEU 86 + HZ2 TRP 72 OK 71 71 100 100 2.1-3.7 2.1/193=65, 260/2.8=53, 3081=47, 3.1/3074=41...(17) ?HB3 LEU 73 - HZ2 TRP 72 far 14 92 15 - 3.8-4.7 Violated in 0 structures by 0.00 A. Peak 195 from c13ar.peaks (0.29, 7.36, 113.93 ppm; 4.73 A): 1 out of 6 assignments used, quality = 0.31: ?HB3 LEU 73 + HZ2 TRP 72 OK 31 41 100 75 3.8-4.7 206/2.5=46, 210/5.0=20, 217/4.3=19, 1777/198=15...(7) QD1 LEU 73 - HZ2 TRP 72 far 0 96 0 - 5.2-6.7 HB3 ARG 44 - HZ2 TRP 72 far 0 100 0 - 5.4-7.1 QD1 LEU 73 - HZ2 TRP 372 far 0 96 0 - 7.4-8.7 QD2 LEU 62 - HZ2 TRP 72 far 0 99 0 - 8.4-10.5 QD2 LEU 62 - HZ2 TRP 372 far 0 99 0 - 9.4-13.8 Violated in 1 structures by 0.00 A. Peak 198 from c13ar.peaks (-0.65, 7.36, 113.93 ppm; 4.74 A increased from 3.99 A): 1 out of 2 assignments used, quality = 0.96: QD2 LEU 73 + HZ2 TRP 72 OK 96 99 98 100 3.9-4.8 207/2.5=84, 3.1/192=67, 218/4.3=51, 211/5.0=49...(15) QD2 LEU 73 - HZ2 TRP 372 far 0 99 0 - 7.1-8.7 Violated in 2 structures by 0.00 A. Peak 199 from c13ar.peaks (-0.74, 7.36, 113.93 ppm; 4.31 A): 1 out of 1 assignment used, quality = 0.44: HG3 ARG 44 + HZ2 TRP 72 OK 44 97 48 96 3.7-5.9 3.0/185=65, 263/2.8=45, ~253=30, ~256=28...(8) Violated in 10 structures by 0.43 A. Peak 200 from c13ar.peaks (2.61, 7.40, 125.83 ppm; 4.23 A): 1 out of 4 assignments used, quality = 0.94: HB2 CYS 69 + HH2 TRP 72 OK 94 99 100 96 2.1-3.9 ~188=51, 2551/195=40, 186/2.5=39, ~213=30...(9) HG2 MET 83 - HH2 TRP 72 far 0 93 0 - 5.3-8.1 HD3 ARG 44 - HH2 TRP 72 far 0 100 0 - 5.5-8.3 HB2 CYS 69 - HH2 TRP 372 far 0 99 0 - 8.1-11.2 Violated in 0 structures by 0.00 A. Peak 201 from c13ar.peaks (2.48, 7.40, 125.83 ppm; 4.04 A): 0 out of 3 assignments used, quality = 0.00: QB GLU 90 + HH2 TRP 72 far 0 100 0 - 5.5-7.3 HG3 GLN 71 + HH2 TRP 72 far 0 65 0 - 6.6-8.3 HG3 GLN 71 + HH2 TRP 372 far 0 65 0 - 9.9-13.1 Violated in 20 structures by 2.29 A. Peak 202 from c13ar.peaks (2.27, 7.40, 125.83 ppm; 4.55 A): 0 out of 5 assignments used, quality = 0.00: HG3 GLU 85 + HH2 TRP 72 far 0 98 0 - 6.1-7.5 HB2 LEU 89 + HH2 TRP 72 far 0 100 0 - 6.5-8.9 HG3 GLU 67 + HH2 TRP 72 far 0 93 0 - 9.6-11.1 HG2 PRO 40 + HH2 TRP 72 far 0 100 0 - 9.6-10.8 HG3 GLU 67 + HH2 TRP 372 far 0 93 0 - 9.9-11.3 Violated in 20 structures by 1.80 A. Peak 203 from c13ar.peaks (1.78, 7.40, 125.83 ppm; 4.15 A): 2 out of 10 assignments used, quality = 0.76: HG LEU 87 + HH2 TRP 72 OK 58 68 93 93 1.8-4.1 3.7/120=55, 2.1/205=46, ~3089=24, 3132/207=18...(11) HG LEU 86 + HH2 TRP 72 OK 43 76 58 99 2.6-4.7 ~194=43, ~193=39, ~3081=38, 2.1/3078=30...(15) QB LEU 84 - HH2 TRP 72 far 0 65 0 - 4.6-7.0 HB2 LEU 86 - HH2 TRP 72 far 0 87 0 - 4.6-5.7 QE MET 83 - HH2 TRP 72 far 0 98 0 - 5.4-7.4 HG LEU 87 - HH2 TRP 372 far 0 68 0 - 5.4-8.1 QB LEU 84 - HH2 TRP 372 far 0 65 0 - 6.4-7.7 QB ARG 48 - HH2 TRP 72 far 0 100 0 - 8.3-10.3 QE MET 83 - HH2 TRP 372 far 0 98 0 - 9.0-11.0 HB3 ARG 74 - HH2 TRP 72 far 0 92 0 - 9.4-10.5 Violated in 0 structures by 0.00 A. Peak 204 from c13ar.peaks (1.00, 7.40, 125.83 ppm; 3.42 A increased from 3.22 A): 1 out of 5 assignments used, quality = 0.85: ?HB3 LEU 73 + HH2 TRP 72 OK 85 100 95 89 2.9-3.5 192/2.5=62, 1894/207=31, 215/2.4=31, 1933/205=20...(7) QD2 LEU 87 - HH2 TRP 72 far 10 100 10 - 3.3-4.4 QD2 LEU 87 - HH2 TRP 372 far 0 100 0 - 4.0-5.0 HG LEU 65 - HH2 TRP 72 far 0 65 0 - 7.6-9.9 Violated in 2 structures by 0.03 A. Peak 205 from c13ar.peaks (0.74, 7.40, 125.83 ppm; 3.91 A): 2 out of 9 assignments used, quality = 1.00: QD1 LEU 87 + HH2 TRP 72 OK 99 100 100 99 1.3-2.4 4.0/120=46, 2.1/203=37, 3094/4.3=35, 3095=35...(18) ?HB3 LEU 73 + HH2 TRP 72 OK 65 95 100 69 2.9-3.5 1932/207=26, 216/2.4=23, 209/4.3=21, 1918/206=19...(7) QD1 LEU 84 - HH2 TRP 72 far 0 100 0 - 4.1-7.4 QD1 LEU 65 - HH2 TRP 72 far 0 93 0 - 5.4-7.7 QD1 LEU 87 - HH2 TRP 372 far 0 100 0 - 5.6-6.9 QD1 LEU 84 - HH2 TRP 372 far 0 100 0 - 6.3-8.2 QD1 LEU 65 - HH2 TRP 372 far 0 93 0 - 7.7-9.9 QD2 LEU 89 - HH2 TRP 72 far 0 100 0 - 8.0-9.3 Violated in 0 structures by 0.00 A. Peak 206 from c13ar.peaks (0.29, 7.40, 125.83 ppm; 4.47 A): 2 out of 7 assignments used, quality = 0.64: QD1 LEU 73 + HH2 TRP 72 OK 41 96 43 100 3.6-5.2 2.1/207=82, 3.1/204=80, 217/2.4=47, ~218=45...(19) ?HB3 LEU 73 + HH2 TRP 72 OK 39 41 100 94 2.9-3.5 195/2.5=87, 217/2.4=22, 210/4.3=21, 1777/207=16...(6) QD1 LEU 73 - HH2 TRP 372 far 0 96 0 - 5.6-7.1 HB3 ARG 44 - HH2 TRP 72 far 0 100 0 - 7.5-9.1 QD2 LEU 62 - HH2 TRP 72 far 0 99 0 - 7.7-10.1 QD2 LEU 62 - HH2 TRP 372 far 0 99 0 - 8.5-12.3 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 2 assignments used, quality = 0.98: QD2 LEU 73 + HH2 TRP 72 OK 98 99 100 100 2.1-2.9 3.1/204=70, 218/2.4=56, 198/2.5=53, 211/4.3=43...(19) QD2 LEU 73 - HH2 TRP 372 far 0 99 0 - 5.1-6.7 Violated in 0 structures by 0.00 A. Peak 208 from c13ar.peaks (0.95, 7.11, 120.14 ppm; 4.11 A): 1 out of 3 assignments used, quality = 0.98: ?HB3 LEU 73 + HE3 TRP 72 OK 98 100 100 98 2.1-3.7 1894/211=59, 991/136=52, 1919/210=50, 753/6.3=41...(8) QD2 LEU 68 - HE3 TRP 72 far 0 90 0 - 7.5-8.8 Violated in 0 structures by 0.00 A. Peak 209 from c13ar.peaks (0.76, 7.11, 120.14 ppm; 4.12 A): 3 out of 9 assignments used, quality = 0.95: ?HB3 LEU 73 + HE3 TRP 72 OK 87 96 100 91 2.1-3.7 2634/4.2=38, 216/2.5=36, 1918/210=33, 1932/211=23...(9) QD1 LEU 87 + HE3 TRP 72 OK 46 76 65 93 3.6-4.8 1933/208=31, 3094=29, ~3089=24, 216/2.5=22...(12) HG LEU 73 + HE3 TRP 72 OK 33 60 55 99 1.9-4.9 2.1/211=68, 3.0/208=61, 2.1/210=51, ~218=37...(14) QD1 LEU 84 - HE3 TRP 372 far 0 76 0 - 4.4-6.3 QD1 LEU 84 - HE3 TRP 72 far 0 76 0 - 4.8-8.6 QD1 LEU 87 - HE3 TRP 372 far 0 76 0 - 5.8-7.4 HG LEU 73 - HE3 TRP 372 far 0 60 0 - 6.3-8.8 QD1 LEU 65 - HE3 TRP 72 far 0 98 0 - 8.0-10.0 Violated in 0 structures by 0.00 A. Peak 210 from c13ar.peaks (0.29, 7.11, 120.14 ppm; 4.21 A): 2 out of 5 assignments used, quality = 0.96: QD1 LEU 73 + HE3 TRP 72 OK 94 99 95 100 1.5-4.4 2.1/211=71, 3.1/208=61, 1925=49, 217/2.5=44...(17) ?HB3 LEU 73 + HE3 TRP 72 OK 35 40 100 87 2.1-3.7 195/5.0=57, 206/4.3=33, 217/2.5=22, 1777/211=15...(10) QD1 LEU 73 - HE3 TRP 372 far 0 99 0 - 4.7-6.5 HB3 ARG 44 - HE3 TRP 72 far 0 99 0 - 8.6-9.7 Violated in 0 structures by 0.00 A. Peak 211 from c13ar.peaks (-0.65, 7.11, 120.14 ppm; 4.26 A): 1 out of 2 assignments used, quality = 0.94: QD2 LEU 73 + HE3 TRP 72 OK 94 99 95 100 2.1-4.5 3.1/208=63, 218/2.5=61, 2.1/210=54, 207/4.3=49...(17) QD2 LEU 73 - HE3 TRP 372 far 0 99 0 - 4.9-6.7 Violated in 1 structures by 0.01 A. Peak 212 from c13ar.peaks (3.32, 7.10, 120.66 ppm; 4.00 A): 0 out of 1 assignment used, quality = 0.00: HB2 TRP 72 + HZ3 TRP 72 far 0 100 0 - 5.2-5.8 Violated in 20 structures by 1.64 A. Peak 213 from c13ar.peaks (3.13, 7.10, 120.66 ppm; 5.06 A increased from 4.26 A): 1 out of 2 assignments used, quality = 0.87: HA CYS 69 + HZ3 TRP 72 OK 87 90 98 99 3.5-5.1 123/2.5=83, ~200=51, 2538/4.3=38, 2638/6.4=35...(9) HA CYS 69 - HZ3 TRP 372 far 0 90 0 - 10.0-11.9 Violated in 3 structures by 0.01 A. Peak 214 from c13ar.peaks (2.77, 7.10, 120.66 ppm; 4.11 A): 0 out of 2 assignments used, quality = 0.00: HB3 TRP 72 + HZ3 TRP 72 far 0 100 0 - 6.3-6.4 QB PRO 40 + HZ3 TRP 72 far 0 57 0 - 6.9-8.0 Violated in 20 structures by 1.94 A. Peak 215 from c13ar.peaks (1.00, 7.10, 120.66 ppm; 3.92 A): 3 out of 5 assignments used, quality = 1.00: ?HB3 LEU 73 + HZ3 TRP 72 OK 99 100 100 99 1.8-3.2 204/2.4=94, 192/4.3=59, 1894/218=42, 1919/217=36...(7) QD2 LEU 87 + HZ3 TRP 372 OK 75 100 85 88 3.3-4.2 8228/2.5=59, 8227/4.3=42, 3089=26, 8223/1925=20...(7) QD2 LEU 87 + HZ3 TRP 72 OK 65 100 73 90 2.8-4.1 3089=37, ~3094=33, ~205=24, 3134/218=22...(9) HG LEU 65 - HZ3 TRP 72 far 0 76 0 - 9.2-11.2 Violated in 0 structures by 0.00 A. Peak 216 from c13ar.peaks (0.76, 7.10, 120.66 ppm; 4.04 A): 3 out of 11 assignments used, quality = 0.98: ?HB3 LEU 73 + HZ3 TRP 72 OK 83 96 100 86 1.8-3.2 209/2.5=46, 1918/217=29, 205/2.4=25, 2634/6.4=24...(7) QD1 LEU 87 + HZ3 TRP 72 OK 68 76 100 90 1.7-2.9 3094/2.5=40, 2.1/3089=31, 205/2.4=23, ~203=23...(10) HG LEU 73 + HZ3 TRP 72 OK 58 60 98 100 1.8-4.1 2.1/218=61, 2.1/217=43, ~207=41, ~211=39...(19) QD1 LEU 84 - HZ3 TRP 72 far 2 76 3 - 3.6-7.1 QD1 LEU 84 - HZ3 TRP 372 far 0 76 0 - 4.8-6.3 QD1 LEU 87 - HZ3 TRP 372 far 0 76 0 - 4.9-5.6 HG LEU 73 - HZ3 TRP 372 far 0 60 0 - 5.9-7.6 QD1 LEU 65 - HZ3 TRP 72 far 0 98 0 - 6.4-8.5 QD1 LEU 65 - HZ3 TRP 372 far 0 98 0 - 8.2-10.5 QD2 LEU 89 - HZ3 TRP 72 far 0 71 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 217 from c13ar.peaks (0.28, 7.10, 120.66 ppm; 4.40 A): 2 out of 7 assignments used, quality = 1.00: QD1 LEU 73 + HZ3 TRP 72 OK 100 100 100 100 1.7-3.7 2.1/218=70, 210/2.5=53, ~207=49, ~211=47...(22) ?HB3 LEU 73 + HZ3 TRP 72 OK 36 40 100 90 1.8-3.2 195/4.3=68, 206/2.4=43, 210/2.5=25, 1777/218=14...(8) QD1 LEU 73 - HZ3 TRP 372 poor 10 100 28 37 3.9-5.5 8280/3089=25, 3110/215=9, 2.1/218=6 QD2 LEU 62 - HZ3 TRP 72 far 0 100 0 - 8.8-11.4 HB3 ARG 44 - HZ3 TRP 72 far 0 97 0 - 9.0-10.4 QD2 LEU 62 - HZ3 TRP 372 far 0 100 0 - 9.2-12.9 Violated in 0 structures by 0.00 A. Peak 218 from c13ar.peaks (-0.64, 7.10, 120.66 ppm; 4.27 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 73 + HZ3 TRP 72 OK 100 100 100 100 1.0-2.9 207/2.4=70, 211/2.5=66, 2.1/217=48, 198/4.3=41...(21) QD2 LEU 73 - HZ3 TRP 372 poor 8 100 25 33 3.9-5.5 3134/3089=13, 1930/1925=10, 3134/215=10, 2.1/217=5 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 3.1-3.6 3.9=100 Violated in 0 structures by 0.00 A. Peak 220 from c13ar.peaks (2.75, 7.18, 126.87 ppm; 3.26 A): 2 out of 4 assignments used, quality = 0.94: QB PRO 40 + HD1 TRP 72 OK 79 89 100 89 1.9-2.6 2.2/221=40, 2.2/51=36, 1567=31, 2.2/222=30...(9) HB3 TRP 72 + HD1 TRP 72 OK 73 97 100 75 2.5-2.7 3.9=59, 2633/223=26, 251/2.6=12, 10/51=6 HA ARG 44 - HD1 TRP 72 far 0 83 0 - 4.9-6.1 HD3 ARG 78 - HD1 TRP 72 far 0 85 0 - 8.8-14.5 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 3 assignments used, quality = 0.71: HG2 PRO 40 + HD1 TRP 72 OK 71 76 98 96 3.6-4.2 2.2/1567=64, 1.8/222=63, 3.8/51=49, 6.4/52=25 HG2 GLU 41 - HD1 TRP 72 far 0 68 0 - 6.3-7.7 HG3 GLU 76 - HD1 TRP 372 far 0 99 0 - 8.0-11.6 Violated in 1 structures by 0.01 A. Peak 222 from c13ar.peaks (2.10, 7.18, 126.87 ppm; 4.87 A increased from 4.10 A): 1 out of 4 assignments used, quality = 0.92: HG3 PRO 40 + HD1 TRP 72 OK 92 99 93 100 4.1-5.0 1.8/221=91, 2.2/1567=79, 3.8/51=62, 6.4/52=33 QB PRO 75 - HD1 TRP 372 far 0 90 0 - 8.2-9.4 HB3 PRO 38 - HD1 TRP 72 far 0 71 0 - 8.7-10.0 QB GLU 85 - HD1 TRP 72 far 0 87 0 - 10.0-12.7 Violated in 3 structures by 0.01 A. Peak 223 from c13ar.peaks (1.62, 7.18, 126.87 ppm; 3.97 A increased from 3.17 A): 1 out of 5 assignments used, quality = 0.87: QB ALA 43 + HD1 TRP 72 OK 87 95 93 100 3.0-4.0 1651=89, 3.6/54=43, 2633/3.9=42, 258/2.6=42...(11) QG ARG 48 - HD1 TRP 72 far 0 100 0 - 7.4-10.7 HG LEU 45 - HD1 TRP 72 far 0 99 0 - 7.4-11.0 QG ARG 46 - HD1 TRP 72 far 0 71 0 - 8.5-11.4 Violated in 2 structures by 0.00 A. Peak 224 from c13ar.peaks (0.90, 7.18, 126.87 ppm; 4.09 A): 0 out of 4 assignments used, quality = 0.00: QD2 LEU 86 + HD1 TRP 72 far 0 93 0 - 4.4-5.8 QG2 VAL 77 + HD1 TRP 72 far 0 87 0 - 8.1-10.4 QG1 VAL 77 + HD1 TRP 72 far 0 100 0 - 9.4-10.7 Violated in 20 structures by 0.83 A. Peak 225 from c13ar.peaks (0.68, 7.18, 126.87 ppm; 3.94 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 86 + HD1 TRP 72 far 15 97 15 - 3.6-5.6 Violated in 17 structures by 0.48 A. Peak 226 from c13ar.peaks (0.30, 7.18, 126.87 ppm; 4.14 A): 0 out of 4 assignments used, quality = 0.00: HB3 ARG 44 + HD1 TRP 72 far 2 97 3 - 4.1-6.6 QD1 LEU 73 + HD1 TRP 72 far 0 73 0 - 6.1-8.0 QD1 LEU 73 + HD1 TRP 372 far 0 73 0 - 8.9-10.5 Violated in 19 structures by 0.88 A. Peak 227 from c13ar.peaks (-0.65, 7.18, 126.87 ppm; 4.25 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 73 + HD1 TRP 72 far 0 99 0 - 6.1-7.2 QD2 LEU 73 + HD1 TRP 372 far 0 99 0 - 9.2-10.7 Violated in 20 structures by 2.57 A. Peak 228 from c13ar.peaks (3.25, 6.54, 118.07 ppm; 4.49 A increased from 4.22 A): 1 out of 6 assignments used, quality = 0.93: HD3 PRO 97 + QE TYR 52 OK 93 96 98 100 3.5-4.6 241/2.2=79, ~40=70, 2728/3485=65, 1.8/3423=61...(11) QD ARG 124 - QE TYR 352 far 2 65 3 - 4.4-11.7 HD3 PRO 97 - QE TYR 352 far 0 96 0 - 6.2-8.1 QD ARG 124 - QE TYR 52 far 0 65 0 - 8.7-13.3 QD ARG 103 - QE TYR 352 far 0 100 0 - 9.1-12.9 QD ARG 103 - QE TYR 52 far 0 100 0 - 9.4-12.4 Violated in 2 structures by 0.00 A. Peak 229 from c13ar.peaks (2.78, 6.54, 118.07 ppm; 3.99 A increased from 3.55 A): 1 out of 4 assignments used, quality = 1.00: QB TYR 52 + QE TYR 52 OK 100 100 100 100 4.0-4.0 3.9=100 HB2 ASP 120 - QE TYR 352 poor 17 71 55 44 2.6-4.9 3957/8189=39, 6.7/3975=7 QB TYR 52 - QE TYR 352 far 0 100 0 - 5.8-7.7 HB2 ASP 120 - QE TYR 52 far 0 71 0 - 7.2-10.5 Violated in 0 structures by 0.00 A. Peak 230 from c13ar.peaks (2.41, 6.54, 118.07 ppm; 3.81 A): 2 out of 5 assignments used, quality = 0.87: HB2 PRO 58 + QE TYR 52 OK 82 95 88 100 1.8-4.1 2.3/46=64, 3.0/48=63, ~245=48, ~42=38...(21) HB2 PRO 58 + QE TYR 352 OK 27 95 35 81 2.4-5.4 1.8/232=22, ~243=20, 2.3/2179=17, 2131/8189=17...(14) HG2 GLU 60 - QE TYR 52 far 0 100 0 - 5.6-9.3 HB2 PRO 98 - QE TYR 52 far 0 99 0 - 8.2-10.8 HG2 GLU 60 - QE TYR 352 far 0 100 0 - 8.4-14.2 Violated in 0 structures by 0.00 A. Peak 231 from c13ar.peaks (2.28, 6.54, 118.07 ppm; 4.01 A increased from 3.21 A): 3 out of 10 assignments used, quality = 0.96: QG GLU 54 + QE TYR 52 OK 88 93 95 100 2.6-4.0 2190=93, 3.4/2183=58, 2.1/2193=48, 2191/2.2=36...(9) HG2 PRO 58 + QE TYR 352 OK 44 89 60 83 2.7-4.8 243/2.2=37, 2.3/232=21, 2.3/2168=20, 2179=19...(10) HG2 PRO 58 + QE TYR 52 OK 38 89 43 100 2.9-4.5 2.3/48=80, 2.3/230=54, 3.8/46=49, ~245=45...(15) HG2 PRO 97 - QE TYR 52 far 7 99 8 - 3.6-5.1 HB VAL 119 - QE TYR 52 far 0 99 0 - 4.3-7.6 HB VAL 119 - QE TYR 352 far 0 99 0 - 4.4-6.8 QG GLU 125 - QE TYR 352 far 0 68 0 - 6.3-12.7 QG GLU 125 - QE TYR 52 far 0 68 0 - 7.1-14.9 HG2 PRO 97 - QE TYR 352 far 0 99 0 - 7.5-9.4 QG GLU 54 - QE TYR 352 far 0 93 0 - 8.3-10.2 Violated in 0 structures by 0.00 A. Peak 232 from c13ar.peaks (2.05, 6.54, 118.07 ppm; 3.38 A): 0 out of 15 assignments used, quality = 0.00: HB3 PRO 58 - QE TYR 52 poor 20 63 33 97 1.7-4.3 3.0/48=51, 2.3/46=50, 1.8/230=45, ~42=29...(16) HB3 PRO 97 - QE TYR 52 poor 20 96 23 91 2.0-4.8 3.0/228=35, 2.3/3429=30, 3.0/3423=27, ~40=26...(9) HB3 PRO 58 - QE TYR 352 poor 14 63 35 64 2.4-6.5 ~243=15, 1.8/230=15, 2.3/231=13, 2140/8189=12...(12) QB GLU 54 - QE TYR 52 far 0 60 0 - 4.0-4.9 QB GLU 99 - QE TYR 52 far 0 100 0 - 6.1-7.4 HB2 GLU 125 - QE TYR 352 far 0 96 0 - 6.3-13.6 HB2 GLN 101 - QE TYR 52 far 0 97 0 - 6.5-7.4 QG PRO 126 - QE TYR 352 far 0 81 0 - 7.6-14.7 HG3 GLN 101 - QE TYR 52 far 0 99 0 - 8.4-9.7 HB3 PRO 97 - QE TYR 352 far 0 96 0 - 8.6-10.9 QG PRO 126 - QE TYR 52 far 0 81 0 - 8.9-16.3 HB2 GLN 101 - QE TYR 352 far 0 97 0 - 9.2-10.9 QB GLU 99 - QE TYR 352 far 0 100 0 - 9.2-10.6 QB GLU 54 - QE TYR 352 far 0 60 0 - 9.6-11.2 HB2 GLU 125 - QE TYR 52 far 0 96 0 - 9.7-15.8 Violated in 7 structures by 0.06 A. Peak 233 from c13ar.peaks (1.91, 6.54, 118.07 ppm; 2.93 A): 0 out of 9 assignments used, quality = 0.00: HB2 ARG 124 + QE TYR 352 far 0 99 0 - 4.9-12.2 QB ALA 61 + QE TYR 52 far 0 96 0 - 5.0-7.2 QB ALA 61 + QE TYR 352 far 0 96 0 - 7.8-9.0 HG LEU 122 + QE TYR 352 far 0 60 0 - 8.0-10.2 HG LEU 122 + QE TYR 52 far 0 60 0 - 8.1-11.9 HG LEU 118 + QE TYR 352 far 0 60 0 - 8.8-10.3 HB3 GLU 113 + QE TYR 352 far 0 95 0 - 9.3-11.7 HB3 PRO 112 + QE TYR 352 far 0 100 0 - 9.7-12.8 HB3 PRO 112 + QE TYR 52 far 0 100 0 - 9.9-12.5 Violated in 20 structures by 2.60 A. Peak 234 from c13ar.peaks (1.60, 6.54, 118.07 ppm; 4.23 A): 0 out of 4 assignments used, quality = 0.00: HG12 ILE 100 + QE TYR 52 far 0 68 0 - 4.5-6.1 QB ALA 95 + QE TYR 52 far 0 98 0 - 5.3-6.2 QB ALA 95 + QE TYR 352 far 0 98 0 - 6.0-7.9 HG12 ILE 100 + QE TYR 352 far 0 68 0 - 7.0-8.6 Violated in 20 structures by 0.56 A. Peak 235 from c13ar.peaks (1.43, 6.54, 118.07 ppm; 4.28 A): 0 out of 4 assignments used, quality = 0.00: QB ALA 55 + QE TYR 52 far 0 100 0 - 5.5-6.7 QB ALA 115 + QE TYR 52 far 0 73 0 - 7.5-9.0 QB ALA 115 + QE TYR 352 far 0 73 0 - 7.5-8.7 QB ALA 102 + QE TYR 52 far 0 89 0 - 8.7-10.0 Violated in 20 structures by 1.47 A. Peak 236 from c13ar.peaks (1.28, 6.54, 118.07 ppm; 4.13 A): 0 out of 2 assignments used, quality = 0.00: QG2 THR 56 + QE TYR 52 far 0 100 0 - 4.2-6.3 QG2 THR 56 + QE TYR 352 far 0 100 0 - 7.8-10.7 Violated in 20 structures by 1.43 A. Peak 237 from c13ar.peaks (0.89, 6.54, 118.07 ppm; 3.84 A increased from 3.42 A): 1 out of 16 assignments used, quality = 0.96: QD1 ILE 100 + QE TYR 52 OK 96 97 100 99 2.3-3.8 3485=87, 249/2.2=60, 3472/240=49, 2728/228=41...(8) QD1 ILE 100 - QE TYR 352 far 0 97 0 - 4.2-5.4 QG2 ILE 100 - QE TYR 52 far 0 98 0 - 4.5-5.8 HB3 LEU 96 - QE TYR 52 far 0 60 0 - 5.0-6.5 QG2 ILE 100 - QE TYR 352 far 0 98 0 - 5.6-6.7 QQG VAL 104 - QE TYR 52 far 0 85 0 - 6.4-7.7 QD2 LEU 122 - QE TYR 52 far 0 76 0 - 6.6-11.2 HB3 LEU 96 - QE TYR 352 far 0 60 0 - 6.7-9.3 QQG VAL 104 - QE TYR 352 far 0 85 0 - 6.9-8.1 QD1 LEU 122 - QE TYR 52 far 0 78 0 - 7.0-9.7 QD2 LEU 122 - QE TYR 352 far 0 76 0 - 7.2-10.2 QD1 LEU 122 - QE TYR 352 far 0 78 0 - 7.4-9.2 QD2 LEU 118 - QE TYR 352 far 0 73 0 - 7.9-9.6 QG1 VAL 88 - QE TYR 52 far 0 90 0 - 9.4-12.0 QG1 VAL 88 - QE TYR 352 far 0 90 0 - 9.6-11.4 QD2 LEU 118 - QE TYR 52 far 0 73 0 - 9.9-11.8 Violated in 1 structures by 0.00 A. Peak 238 from c13ar.peaks (0.97, 6.54, 118.07 ppm; 4.15 A increased from 3.49 A): 2 out of 2 assignments used, quality = 0.99: QG2 VAL 119 + QE TYR 352 OK 98 98 100 100 2.7-4.2 8189=96, 1753/8182=54, 2156/2160=25, 250/2.2=22...(13) QG2 VAL 119 + QE TYR 52 OK 72 98 78 95 3.3-4.9 1753/240=58, 3974=39, 250/2.2=36, 2.1/3975=22...(11) Violated in 0 structures by 0.00 A. Peak 239 from c13ar.peaks (0.54, 6.54, 118.07 ppm; 4.57 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 96 + QE TYR 52 far 0 100 0 - 5.3-6.4 QD1 LEU 96 + QE TYR 352 far 0 100 0 - 5.8-7.1 Violated in 20 structures by 0.87 A. Peak 240 from c13ar.peaks (-0.07, 6.54, 118.07 ppm; 3.85 A increased from 3.63 A): 1 out of 2 assignments used, quality = 0.92: QD2 LEU 96 + QE TYR 52 OK 92 100 93 100 2.9-4.2 252/2.2=80, 3346=61, 3472/237=50, 1749/3.9=41...(13) QD2 LEU 96 - QE TYR 352 far 5 100 5 - 3.9-5.5 Violated in 2 structures by 0.02 A. Peak 241 from c13ar.peaks (3.24, 6.82, 132.56 ppm; 4.16 A increased from 3.70 A): 1 out of 5 assignments used, quality = 0.94: HD3 PRO 97 + QD TYR 52 OK 94 99 95 100 3.0-4.1 1.8/40=95, 228/2.2=63, 3421=61, 3327/252=58...(14) QD ARG 124 - QD TYR 352 far 0 81 0 - 6.4-13.6 HD3 PRO 97 - QD TYR 352 far 0 99 0 - 7.9-9.2 HB2 PHE 50 - QD TYR 52 far 0 89 0 - 8.5-9.0 QD ARG 103 - QD TYR 52 far 0 100 0 - 9.8-12.5 Violated in 0 structures by 0.00 A. Peak 242 from c13ar.peaks (2.78, 6.82, 132.56 ppm; 2.80 A): 1 out of 4 assignments used, quality = 1.00: QB TYR 52 + QD TYR 52 OK 100 100 100 100 2.2-2.3 2.1=100 HB2 ASP 120 - QD TYR 352 far 0 71 0 - 4.5-6.1 QB TYR 52 - QD TYR 352 far 0 100 0 - 6.4-7.6 HB2 ASP 120 - QD TYR 52 far 0 71 0 - 8.3-10.9 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): 2 out of 11 assignments used, quality = 0.63: HG2 PRO 58 + QD TYR 52 OK 39 76 53 99 3.5-4.5 2.3/245=70, 3.8/42=44, 2.3/2161=40, ~48=40...(13) HG2 PRO 58 + QD TYR 352 OK 39 76 93 55 2.3-3.9 231/2.2=16, ~2168=12, ~2180=11, ~232=11...(7) HG2 PRO 97 - QD TYR 52 far 0 100 0 - 4.1-5.4 QG GLU 54 - QD TYR 52 far 0 83 0 - 4.5-5.4 HB VAL 119 - QD TYR 52 far 0 93 0 - 4.8-7.3 HB VAL 119 - QD TYR 352 far 0 93 0 - 5.4-8.0 QG GLU 125 - QD TYR 352 far 0 83 0 - 7.9-14.5 QG GLU 125 - QD TYR 52 far 0 83 0 - 8.9-16.0 HG2 PRO 97 - QD TYR 352 far 0 100 0 - 9.4-10.7 QG GLU 54 - QD TYR 352 far 0 83 0 - 9.7-11.5 HB2 GLN 64 - QD TYR 52 far 0 100 0 - 9.8-11.5 Violated in 0 structures by 0.00 A. Peak 244 from c13ar.peaks (1.91, 6.82, 132.56 ppm; 2.84 A): 0 out of 10 assignments used, quality = 0.00: QB ALA 61 + QD TYR 52 far 0 96 0 - 3.3-5.4 HB2 ARG 124 + QD TYR 352 far 0 99 0 - 7.1-14.3 QB ALA 61 + QD TYR 352 far 0 96 0 - 7.3-8.7 HB3 PRO 112 + QD TYR 52 far 0 100 0 - 8.1-10.6 HB3 GLU 113 + QD TYR 352 far 0 95 0 - 8.4-10.6 HB3 PRO 112 + QD TYR 352 far 0 100 0 - 8.6-11.4 HG LEU 122 + QD TYR 52 far 0 60 0 - 9.0-12.0 HG LEU 118 + QD TYR 352 far 0 60 0 - 9.5-10.6 HG LEU 118 + QD TYR 52 far 0 60 0 - 9.5-11.7 HG LEU 122 + QD TYR 352 far 0 60 0 - 9.8-11.6 Violated in 20 structures by 1.39 A. Peak 245 from c13ar.peaks (2.09, 6.82, 132.56 ppm; 3.56 A): 1 out of 13 assignments used, quality = 0.87: HB3 PRO 58 + QD TYR 52 OK 87 89 100 98 1.4-3.3 2.3/42=58, 3.0/2161=33, ~46=32, 2.3/243=30...(18) HG3 PRO 97 - QD TYR 52 far 7 99 8 - 3.3-4.3 HB3 PRO 58 - QD TYR 352 far 7 89 8 - 2.9-5.0 QB GLN 59 - QD TYR 352 far 4 87 5 - 3.4-8.1 QB GLN 59 - QD TYR 52 far 0 87 0 - 5.5-6.4 HG3 PRO 98 - QD TYR 52 far 0 97 0 - 6.8-9.0 HB2 PRO 112 - QD TYR 352 far 0 99 0 - 8.1-10.1 HB2 PRO 112 - QD TYR 52 far 0 99 0 - 8.3-10.2 HG3 PRO 97 - QD TYR 352 far 0 99 0 - 8.7-10.2 HB2 LEU 118 - QD TYR 52 far 0 60 0 - 9.0-10.8 QG PRO 126 - QD TYR 352 far 0 73 0 - 9.0-16.2 HB2 LEU 118 - QD TYR 352 far 0 60 0 - 9.5-11.1 QB GLN 105 - QD TYR 52 far 0 100 0 - 9.8-11.6 Violated in 0 structures by 0.00 A. Peak 246 from c13ar.peaks (1.61, 6.82, 132.56 ppm; 4.25 A increased from 3.77 A): 1 out of 2 assignments used, quality = 0.90: QB ALA 95 + QD TYR 52 OK 90 100 90 100 3.4-4.3 1713/2.1=84, 3311/252=56, 1717/3.7=49, 1727/62=45...(14) QB ALA 95 - QD TYR 352 far 0 100 0 - 5.7-7.3 Violated in 2 structures by 0.01 A. Peak 247 from c13ar.peaks (1.45, 6.82, 132.56 ppm; 4.39 A): 0 out of 2 assignments used, quality = 0.00: QB ALA 55 + QD TYR 52 far 0 90 0 - 5.9-6.8 QB ALA 102 + QD TYR 52 far 0 100 0 - 8.6-9.3 Violated in 20 structures by 1.80 A. Peak 248 from c13ar.peaks (1.29, 6.82, 132.56 ppm; 4.99 A increased from 4.43 A): 1 out of 5 assignments used, quality = 0.97: QG2 THR 56 + QD TYR 52 OK 97 100 98 100 3.0-5.0 2.1/44=97, 1769/2.2=80, 2078/2088=62, 4.0/63=54...(15) HB3 LEU 62 - QD TYR 52 far 0 68 0 - 6.0-10.3 HB3 LEU 62 - QD TYR 352 far 0 68 0 - 7.1-10.8 QG2 THR 56 - QD TYR 352 far 0 100 0 - 7.9-10.3 HG3 GLN 91 - QD TYR 52 far 0 98 0 - 8.9-11.4 Violated in 3 structures by 0.02 A. Peak 249 from c13ar.peaks (0.90, 6.82, 132.56 ppm; 4.15 A increased from 3.49 A): 1 out of 14 assignments used, quality = 0.87: QD1 ILE 100 + QD TYR 52 OK 87 87 100 100 2.8-4.1 3486=78, 237/2.2=76, 3472/252=58, 2731/40=57...(6) HB3 LEU 96 - QD TYR 52 far 10 78 13 - 3.8-5.4 QG2 ILE 100 - QD TYR 52 far 0 100 0 - 5.5-6.4 QD1 ILE 100 - QD TYR 352 far 0 87 0 - 5.8-6.6 QQG VAL 104 - QD TYR 52 far 0 68 0 - 5.9-7.1 QG2 ILE 100 - QD TYR 352 far 0 100 0 - 7.3-8.1 QD1 LEU 122 - QD TYR 52 far 0 60 0 - 7.3-9.4 QQG VAL 104 - QD TYR 352 far 0 68 0 - 7.6-8.6 QG1 VAL 88 - QD TYR 52 far 0 98 0 - 7.8-10.3 HB3 LEU 96 - QD TYR 352 far 0 78 0 - 8.0-10.3 QG1 VAL 88 - QD TYR 352 far 0 98 0 - 8.5-10.0 QD2 LEU 118 - QD TYR 352 far 0 89 0 - 8.6-9.9 QD1 LEU 122 - QD TYR 352 far 0 60 0 - 8.7-10.4 QD2 LEU 118 - QD TYR 52 far 0 89 0 - 9.6-11.4 Violated in 0 structures by 0.00 A. Peak 250 from c13ar.peaks (0.97, 6.82, 132.56 ppm; 4.71 A increased from 3.77 A): 2 out of 3 assignments used, quality = 0.94: QG2 VAL 119 + QD TYR 52 OK 88 98 93 97 3.9-5.0 1753/252=79, 1754/251=45, 238/2.2=36, 2140/245=35...(6) QG2 VAL 119 + QD TYR 352 OK 53 98 55 99 4.0-5.4 8189/2.2=91, 1753/8183=68, 2156/2161=47, ~3975=19 HG LEU 65 - QD TYR 52 far 0 100 0 - 8.9-11.0 Violated in 0 structures by 0.00 A. Peak 251 from c13ar.peaks (0.54, 6.82, 132.56 ppm; 5.13 A increased from 4.32 A): 1 out of 2 assignments used, quality = 0.90: QD1 LEU 96 + QD TYR 52 OK 90 100 90 100 4.1-5.5 2.1/252=100, ~240=71, 4.8/40=70, ~1749=66...(10) QD1 LEU 96 - QD TYR 352 far 0 100 0 - 6.5-7.5 Violated in 3 structures by 0.03 A. Peak 252 from c13ar.peaks (-0.07, 6.82, 132.56 ppm; 3.35 A): 1 out of 2 assignments used, quality = 0.97: QD2 LEU 96 + QD TYR 52 OK 97 100 100 97 1.8-3.1 240/2.2=52, 1749/2.1=43, 3413/40=36, 3472/3486=33...(10) QD2 LEU 96 - QD TYR 352 far 0 100 0 - 4.8-6.0 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 - 5.9-8.6 Violated in 20 structures by 2.96 A. Peak 255 from c13ar.peaks (3.81, 8.16, 137.22 ppm; 5.27 A): 0 out of 5 assignments used, quality = 0.00: HD3 PRO 98 + HE1 HIS 51 far 9 63 15 - 4.3-8.0 HD2 PRO 97 + HE1 HIS 51 far 0 97 0 - 7.4-10.6 HA3 GLY 94 + HE1 HIS 51 far 0 85 0 - 7.6-9.1 HA GLU 54 + HE1 HIS 51 far 0 73 0 - 8.4-11.0 HA ARG 48 + HE1 HIS 51 far 0 65 0 - 9.9-12.0 Violated in 16 structures by 0.86 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 - 7.3-10.2 Violated in 20 structures by 4.24 A. Peak 257 from c13ar.peaks (2.90, 8.16, 137.22 ppm; 5.13 A increased from 4.56 A): 1 out of 2 assignments used, quality = 0.77: HB3 HIS 51 + HE1 HIS 51 OK 77 81 100 96 4.7-4.9 5.3=89, 2043/2092=44, 784/7.4=31 HB3 CYS 49 - HE1 HIS 51 far 0 96 0 - 6.6-9.4 Violated in 0 structures by 0.00 A. Peak 258 from c13ar.peaks (2.17, 8.16, 137.22 ppm; 4.59 A increased from 3.86 A): 1 out of 2 assignments used, quality = 0.85: QG GLU 53 + HE1 HIS 51 OK 85 90 100 94 3.3-4.5 2092=75, 2089/4.2=50, 2043/5.3=34, 2086/5.3=31 HG2 PRO 98 - HE1 HIS 51 far 0 85 0 - 6.7-10.8 Violated in 0 structures by 0.00 A. Peak 259 from c13ar.peaks (2.00, 8.16, 137.22 ppm; 4.21 A): 0 out of 4 assignments used, quality = 0.00: HB2 GLU 53 + HE1 HIS 51 far 6 78 8 - 3.3-6.7 HB3 PRO 98 + HE1 HIS 51 far 0 99 0 - 6.2-9.7 QB GLU 54 + HE1 HIS 51 far 0 78 0 - 7.3-9.8 HB3 GLU 60 + HE1 HIS 51 far 0 98 0 - 8.2-12.4 Violated in 19 structures by 1.28 A. Peak 260 from c13ar.peaks (1.78, 8.16, 137.22 ppm; 4.46 A): 0 out of 2 assignments used, quality = 0.00: HB3 GLU 53 + HE1 HIS 51 poor 20 99 20 - 2.9-6.8 QB ARG 48 + HE1 HIS 51 far 0 100 0 - 8.9-11.9 Violated in 15 structures by 1.07 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 - 7.7-9.8 Violated in 0 structures by 0.00 A. Peak 262 from c13ar.peaks (2.77, 7.29, 130.75 ppm; 4.05 A): 0 out of 2 assignments used, quality = 0.00: QB TYR 52 + QE PHE 50 far 0 87 0 - 5.4-6.5 QB TYR 52 + QE PHE 350 far 0 87 0 - 9.4-10.9 Violated in 20 structures by 2.03 A. Peak 263 from c13ar.peaks (2.62, 7.29, 130.75 ppm; 4.75 A increased from 4.22 A): 1 out of 2 assignments used, quality = 1.00: HB3 PHE 50 + QE PHE 50 OK 100 100 100 100 4.4-4.5 4.4=100 HB2 CYS 69 - QE PHE 50 far 0 89 0 - 8.5-11.8 Violated in 0 structures by 0.00 A. Peak 264 from c13ar.peaks (2.29, 7.29, 130.75 ppm; 4.34 A increased from 3.86 A): 1 out of 6 assignments used, quality = 0.90: HB2 GLN 64 + QE PHE 50 OK 90 99 93 98 2.4-4.5 275/2.2=76, 3.0/2071=53, ~276=48, 7.0/271=23...(9) HB2 LEU 89 - QE PHE 350 far 0 73 0 - 6.2-10.3 HG3 GLU 114 - QE PHE 350 far 0 83 0 - 6.8-9.7 HG2 PRO 58 - QE PHE 50 far 0 60 0 - 7.7-9.1 HG2 PRO 58 - QE PHE 350 far 0 60 0 - 8.8-10.2 HB VAL 119 - QE PHE 350 far 0 83 0 - 9.6-12.1 Violated in 2 structures by 0.01 A. Peak 265 from c13ar.peaks (2.15, 7.29, 130.75 ppm; 3.80 A): 0 out of 7 assignments used, quality = 0.00: HB3 GLN 64 + QE PHE 50 far 17 98 18 - 3.5-5.0 HB2 GLU 60 + QE PHE 50 far 2 73 3 - 3.3-5.0 QG GLU 53 + QE PHE 50 far 0 100 0 - 4.4-6.4 QB GLU 67 + QE PHE 50 far 0 63 0 - 6.0-8.4 HB2 LEU 68 + QE PHE 50 far 0 95 0 - 7.1-9.4 QB GLU 85 + QE PHE 350 far 0 65 0 - 7.9-10.4 QG GLU 90 + QE PHE 350 far 0 97 0 - 9.6-13.2 Violated in 9 structures by 0.06 A. Peak 266 from c13ar.peaks (1.91, 7.29, 130.75 ppm; 3.28 A): 0 out of 9 assignments used, quality = 0.00: HB3 GLU 113 - QE PHE 350 lone 0 95 33 0 2.2-5.2 QB ALA 61 - QE PHE 50 far 0 96 0 - 3.5-4.4 HB3 PRO 112 - QE PHE 350 far 0 100 0 - 4.3-6.7 QB ARG 46 - QE PHE 50 far 0 85 0 - 7.0-9.2 QB ALA 61 - QE PHE 350 far 0 96 0 - 8.1-9.9 HB3 PRO 112 - QE PHE 50 far 0 100 0 - 8.2-9.7 HB3 PRO 109 - QE PHE 350 far 0 85 0 - 8.8-11.0 HG LEU 118 - QE PHE 350 far 0 60 0 - 9.1-10.9 HB2 LEU 93 - QE PHE 350 far 0 71 0 - 9.9-11.9 Violated in 15 structures by 0.32 A. Peak 267 from c13ar.peaks (1.62, 7.29, 130.75 ppm; 3.87 A): 0 out of 6 assignments used, quality = 0.00: QB ALA 95 + QE PHE 50 far 0 100 0 - 4.4-5.4 QG ARG 66 + QE PHE 50 far 0 71 0 - 4.7-7.9 QB ALA 95 + QE PHE 350 far 0 100 0 - 6.6-7.7 QG ARG 66 + QE PHE 350 far 0 71 0 - 8.5-10.9 QG ARG 48 + QE PHE 50 far 0 100 0 - 8.7-9.4 QB ALA 43 + QE PHE 50 far 0 99 0 - 9.8-11.5 Violated in 20 structures by 0.77 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 - 5.5-8.4 Violated in 20 structures by 3.63 A. Peak 269 from c13ar.peaks (1.05, 7.29, 130.75 ppm; 3.94 A): 0 out of 1 assignment used, quality = 0.00: QD1 LEU 68 + QE PHE 50 far 0 100 0 - 4.1-5.4 Violated in 20 structures by 1.01 A. Peak 270 from c13ar.peaks (0.97, 7.29, 130.75 ppm; 4.06 A): 1 out of 6 assignments used, quality = 0.37: HG LEU 65 + QE PHE 50 OK 37 100 38 100 3.0-5.8 283/2.2=73, 2.1/271=72, 2.1/272=58, ~281=52...(10) QD2 LEU 68 - QE PHE 50 far 0 99 0 - 6.2-7.4 QD2 LEU 87 - QE PHE 350 far 0 68 0 - 7.9-9.8 HG LEU 65 - QE PHE 350 far 0 100 0 - 8.0-11.0 QG2 VAL 119 - QE PHE 350 far 0 98 0 - 8.1-9.5 QD2 LEU 87 - QE PHE 50 far 0 68 0 - 8.3-10.9 Violated in 14 structures by 0.98 A. Peak 271 from c13ar.peaks (0.76, 7.29, 130.75 ppm; 3.99 A): 1 out of 6 assignments used, quality = 0.25: QD1 LEU 65 + QE PHE 50 OK 25 100 25 100 1.8-5.9 2.1/270=69, 284/2.2=59, 2.1/272=56, ~281=51...(12) QD2 LEU 89 - QE PHE 350 far 0 85 0 - 4.5-8.8 QD1 LEU 65 - QE PHE 350 far 0 100 0 - 6.1-8.6 QD1 LEU 87 - QE PHE 50 far 0 89 0 - 8.4-12.3 QD1 LEU 87 - QE PHE 350 far 0 89 0 - 9.2-10.9 QD1 LEU 84 - QE PHE 350 far 0 89 0 - 9.9-11.9 Violated in 19 structures by 0.92 A. Peak 272 from c13ar.peaks (0.60, 7.29, 130.75 ppm; 4.63 A increased from 4.12 A): 1 out of 2 assignments used, quality = 0.90: QD2 LEU 65 + QE PHE 50 OK 90 100 90 100 1.9-4.5 281/2.2=96, 2.1/271=88, 2.1/270=86, ~283=58...(13) QD2 LEU 65 - QE PHE 350 far 0 100 0 - 6.9-9.1 Violated in 0 structures by 0.00 A. Peak 273 from c13ar.peaks (3.28, 7.02, 132.31 ppm; 3.13 A): 1 out of 3 assignments used, quality = 0.81: HB2 PHE 50 + QD PHE 50 OK 81 81 100 100 2.3-2.5 2.5=100 HB2 PHE 47 - QD PHE 50 far 0 99 0 - 6.1-8.1 QD ARG 46 - QD PHE 50 far 0 68 0 - 8.3-10.0 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 3 assignments used, quality = 0.89: HB3 PHE 50 + QD PHE 50 OK 89 89 100 100 2.5-2.8 2.5=100 HB2 CYS 69 - QD PHE 50 far 0 57 0 - 7.5-10.4 HD3 ARG 44 - QD PHE 50 far 0 76 0 - 9.7-13.2 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 6 assignments used, quality = 0.97: HB2 GLN 64 + QD PHE 50 OK 97 100 100 97 2.3-3.8 264/2.2=64, 1.8/276=62, ~2071=30, 3.8/80=25...(10) HB2 LEU 89 - QD PHE 350 far 0 87 0 - 7.1-11.5 HG3 GLU 67 - QD PHE 50 far 0 57 0 - 7.9-9.4 HG2 PRO 58 - QD PHE 50 far 0 76 0 - 8.8-10.1 HG3 GLU 114 - QD PHE 350 far 0 93 0 - 8.8-11.8 HG2 PRO 58 - QD PHE 350 far 0 76 0 - 9.4-10.5 Violated in 0 structures by 0.00 A. Peak 276 from c13ar.peaks (2.14, 7.02, 132.31 ppm; 4.63 A increased from 3.90 A): 1 out of 10 assignments used, quality = 0.94: HB3 GLN 64 + QD PHE 50 OK 94 100 95 100 3.9-4.7 1.8/275=90, ~264=58, ~2071=40, 3.8/80=32...(11) QG GLU 53 - QD PHE 50 far 0 90 0 - 4.9-6.4 QB GLN 59 - QD PHE 350 far 0 65 0 - 5.1-9.7 HB2 GLU 60 - QD PHE 50 far 0 97 0 - 5.2-6.7 QB GLN 59 - QD PHE 50 far 0 65 0 - 5.8-7.4 HB2 LEU 68 - QD PHE 50 far 0 68 0 - 6.0-8.0 QB GLU 67 - QD PHE 50 far 0 92 0 - 6.1-8.2 QB GLU 114 - QD PHE 350 far 0 76 0 - 8.5-10.7 QB GLU 85 - QD PHE 350 far 0 93 0 - 8.9-11.4 QG GLU 90 - QD PHE 50 far 0 100 0 - 9.2-11.6 Violated in 4 structures by 0.02 A. Peak 277 from c13ar.peaks (1.91, 7.02, 132.31 ppm; 3.89 A increased from 3.66 A): 1 out of 7 assignments used, quality = 0.92: QB ALA 61 + QD PHE 50 OK 92 96 98 99 2.8-3.9 1666=64, ~71=45, ~2258=40, ~3663=39...(15) HB3 GLU 113 - QD PHE 350 far 0 95 0 - 4.4-7.2 QB ARG 46 - QD PHE 50 far 0 85 0 - 5.6-7.7 HB3 PRO 112 - QD PHE 350 far 0 100 0 - 6.4-8.6 HB3 PRO 112 - QD PHE 50 far 0 100 0 - 7.1-8.5 HB2 LEU 93 - QD PHE 50 far 0 71 0 - 8.8-9.9 QB ALA 61 - QD PHE 350 far 0 96 0 - 8.8-10.4 Violated in 2 structures by 0.00 A. Peak 278 from c13ar.peaks (1.62, 7.02, 132.31 ppm; 3.01 A): 0 out of 5 assignments used, quality = 0.00: QB ALA 95 + QD PHE 50 far 0 97 0 - 3.7-4.8 QG ARG 48 + QD PHE 50 far 0 100 0 - 6.8-7.5 QG ARG 46 + QD PHE 50 far 0 71 0 - 7.2-9.1 QB ALA 95 + QD PHE 350 far 0 97 0 - 7.7-8.5 QB ALA 43 + QD PHE 50 far 0 95 0 - 8.7-10.2 Violated in 20 structures by 1.23 A. Peak 279 from c13ar.peaks (1.05, 7.02, 132.31 ppm; 3.16 A): 0 out of 1 assignment used, quality = 0.00: QD1 LEU 68 + QD PHE 50 far 0 100 0 - 3.6-4.6 Violated in 20 structures by 1.03 A. Peak 281 from c13ar.peaks (0.60, 7.02, 132.31 ppm; 3.32 A): 1 out of 3 assignments used, quality = 0.85: QD2 LEU 65 + QD PHE 50 OK 85 100 85 100 1.4-3.6 2403=65, 2.1/283=50, 2.1/284=39, 2359/2.5=39...(18) QD2 LEU 65 - QD PHE 350 far 0 100 0 - 7.3-9.0 HG2 ARG 44 - QD PHE 50 far 0 100 0 - 9.4-12.2 Violated in 1 structures by 0.01 A. Peak 283 from c13ar.peaks (0.97, 7.02, 132.31 ppm; 3.93 A increased from 3.49 A): 1 out of 6 assignments used, quality = 0.92: HG LEU 65 + QD PHE 50 OK 92 100 93 100 1.7-4.0 2.1/281=83, 270/2.2=66, 2.1/284=58, ~271=42...(17) QD2 LEU 68 - QD PHE 50 far 0 99 0 - 5.8-6.7 QD2 LEU 87 - QD PHE 350 far 0 68 0 - 7.6-9.3 QD2 LEU 87 - QD PHE 50 far 0 68 0 - 7.8-10.1 HG LEU 65 - QD PHE 350 far 0 100 0 - 8.8-11.1 QG2 VAL 119 - QD PHE 350 far 0 98 0 - 9.3-10.4 Violated in 3 structures by 0.05 A. Peak 284 from c13ar.peaks (0.76, 7.02, 132.31 ppm; 4.46 A increased from 3.56 A): 1 out of 8 assignments used, quality = 0.85: QD1 LEU 65 + QD PHE 50 OK 85 100 85 100 1.5-4.7 2396=99, 2.1/281=95, 2.1/283=84, 271/2.2=82...(20) QD2 LEU 89 - QD PHE 350 far 0 85 0 - 5.9-10.1 QD1 LEU 65 - QD PHE 350 far 0 100 0 - 6.4-8.6 QD1 LEU 87 - QD PHE 50 far 0 89 0 - 7.6-11.2 QD2 LEU 89 - QD PHE 50 far 0 85 0 - 8.8-10.9 QD2 LEU 45 - QD PHE 50 far 0 65 0 - 8.8-10.9 QD1 LEU 87 - QD PHE 350 far 0 89 0 - 9.2-10.6 QD1 LEU 84 - QD PHE 350 far 0 89 0 - 9.9-11.4 Violated in 3 structures by 0.03 A. Peak 285 from c13ar.peaks (3.11, 7.18, 129.20 ppm; 4.80 A): 0 out of 5 assignments used, quality = 0.00: HA CYS 69 + HZ PHE 47 far 0 98 0 - 5.4-6.9 HB2 PHE 92 + HZ PHE 47 far 0 100 0 - 6.1-7.6 HD2 ARG 66 + HZ PHE 347 far 0 87 0 - 7.1-9.0 HD2 ARG 66 + HZ PHE 47 far 0 87 0 - 7.2-11.0 HB2 CYS 49 + HZ PHE 47 far 0 68 0 - 9.4-10.1 Violated in 20 structures by 0.81 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 - 6.5-9.4 Violated in 20 structures by 4.16 A. Peak 288 from c13ar.peaks (1.70, 7.18, 129.20 ppm; 3.62 A): 1 out of 4 assignments used, quality = 0.90: QB GLN 91 + HZ PHE 47 OK 90 93 100 97 1.4-2.6 314/2.2=54, 2.5/87=46, 2.5/295=44, 3.3/85=39...(8) HB3 LEU 87 - HZ PHE 47 far 0 98 0 - 5.2-6.4 HB3 LEU 87 - HZ PHE 347 far 0 98 0 - 9.1-10.7 Violated in 0 structures by 0.00 A. Peak 290 from c13ar.peaks (2.34, 7.18, 129.20 ppm; 4.03 A): 0 out of 4 assignments used, quality = 0.00: HB VAL 88 + HZ PHE 47 far 0 85 0 - 4.2-6.3 HB2 LEU 87 + HZ PHE 47 far 0 92 0 - 5.3-6.8 HB2 LEU 87 + HZ PHE 347 far 0 92 0 - 9.2-11.2 HB VAL 88 + HZ PHE 347 far 0 85 0 - 9.7-11.8 Violated in 20 structures by 0.94 A. Peak 291 from c13ar.peaks (0.60, 7.18, 129.20 ppm; 4.17 A): 1 out of 4 assignments used, quality = 0.25: QD2 LEU 65 + HZ PHE 47 OK 25 100 25 100 3.0-6.1 2.1/292=75, ~318=49, 2404/3.8=46, 2405/2.2=42...(14) HG2 ARG 44 - HZ PHE 47 far 2 100 3 - 4.1-6.5 QD2 LEU 65 - HZ PHE 347 far 0 100 0 - 8.0-10.6 Violated in 19 structures by 1.43 A. Peak 292 from c13ar.peaks (0.76, 7.18, 129.20 ppm; 4.03 A): 1 out of 9 assignments used, quality = 0.32: QD1 LEU 65 + HZ PHE 47 OK 32 98 33 100 3.6-6.0 318/2.2=74, 2.1/291=68, 304/3.8=44, 3218/288=38...(14) QD2 LEU 89 - HZ PHE 47 far 0 71 0 - 5.0-7.8 QD1 LEU 87 - HZ PHE 47 far 0 76 0 - 5.0-6.5 QD1 LEU 65 - HZ PHE 347 far 0 98 0 - 7.8-9.6 QD1 LEU 87 - HZ PHE 347 far 0 76 0 - 8.5-10.4 HG LEU 73 - HZ PHE 47 far 0 60 0 - 8.8-11.3 QD1 LEU 84 - HZ PHE 47 far 0 76 0 - 9.0-10.9 QD1 LEU 84 - HZ PHE 347 far 0 76 0 - 9.1-11.4 Violated in 11 structures by 0.44 A. Peak 293 from c13ar.peaks (0.93, 7.18, 129.20 ppm; 3.76 A): 0 out of 4 assignments used, quality = 0.00: QG1 VAL 88 + HZ PHE 47 far 0 76 0 - 4.1-5.5 QD1 LEU 93 + HZ PHE 47 far 0 100 0 - 6.9-8.9 QG1 VAL 88 + HZ PHE 347 far 0 76 0 - 7.8-10.1 Violated in 20 structures by 1.06 A. Peak 294 from c13ar.peaks (1.13, 7.18, 129.20 ppm; 3.73 A): 0 out of 3 assignments used, quality = 0.00: QG2 VAL 88 + HZ PHE 47 far 0 92 0 - 3.9-5.3 QG2 VAL 88 + HZ PHE 347 far 0 92 0 - 6.8-8.4 Violated in 20 structures by 0.82 A. Peak 295 from c13ar.peaks (1.31, 7.18, 129.20 ppm; 4.50 A increased from 4.24 A): 1 out of 5 assignments used, quality = 0.51: HG3 GLN 91 + HZ PHE 47 OK 51 63 83 99 3.0-5.0 2.5/288=86, 3.9/87=54, ~314=51, 1155/85=46...(6) HB3 LEU 89 - HZ PHE 47 far 0 68 0 - 4.8-7.2 HB3 LEU 62 - HZ PHE 47 far 0 99 0 - 6.2-8.6 HB3 LEU 62 - HZ PHE 347 far 0 99 0 - 9.0-13.0 Violated in 2 structures by 0.03 A. Peak 296 from c13ar.peaks (1.80, 7.18, 129.20 ppm; 3.81 A): 0 out of 7 assignments used, quality = 0.00: HG LEU 86 + HZ PHE 47 far 2 100 3 - 3.9-7.9 QB ARG 48 + HZ PHE 47 far 0 85 0 - 4.1-6.0 HG LEU 87 + HZ PHE 47 far 0 99 0 - 6.1-7.8 HG3 PRO 112 + HZ PHE 47 far 0 83 0 - 6.3-9.7 HG LEU 87 + HZ PHE 347 far 0 99 0 - 8.4-11.7 QE MET 83 + HZ PHE 47 far 0 63 0 - 9.6-11.9 HG LEU 84 + HZ PHE 347 far 0 89 0 - 10.0-14.0 Violated in 20 structures by 0.77 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 2.3-2.4 2.4=100 HB2 PHE 50 - QD PHE 47 far 0 81 0 - 5.0-6.5 QD ARG 46 - QD PHE 47 far 0 68 0 - 6.3-6.9 Violated in 0 structures by 0.00 A. Peak 298 from c13ar.peaks (3.05, 7.24, 132.05 ppm; 3.61 A): 1 out of 4 assignments used, quality = 0.93: HB3 PHE 47 + QD PHE 47 OK 93 93 100 100 2.3-2.5 2.4=100 HD3 ARG 66 - QD PHE 47 far 0 97 0 - 5.9-8.7 HD3 ARG 66 - QD PHE 347 far 0 97 0 - 7.4-10.7 HB3 PHE 92 - QD PHE 47 far 0 100 0 - 7.8-8.9 Violated in 0 structures by 0.00 A. Peak 299 from c13ar.peaks (2.80, 7.24, 132.05 ppm; 4.01 A): 0 out of 0 assignments used, quality = 0.00: Peak 300 from c13ar.peaks (2.54, 7.24, 132.05 ppm; 4.22 A): 0 out of 2 assignments used, quality = 0.00: HG2 PRO 112 + QD PHE 47 far 0 100 0 - 8.8-11.3 HG2 PRO 112 + QD PHE 347 far 0 100 0 - 8.8-10.5 Violated in 20 structures by 4.80 A. Peak 301 from c13ar.peaks (2.17, 7.24, 132.05 ppm; 3.97 A increased from 3.74 A): 1 out of 6 assignments used, quality = 0.97: HB2 LEU 68 + QD PHE 47 OK 97 99 98 100 2.0-4.0 3.1/306=57, 2519=57, 1.8/2523=57, 4.1/96=44...(15) QG GLU 90 - QD PHE 47 far 2 60 3 - 3.9-8.8 HB3 GLN 64 - QD PHE 47 far 0 63 0 - 5.8-7.3 QB GLN 71 - QD PHE 47 far 0 63 0 - 7.4-8.4 HG3 GLU 41 - QD PHE 47 far 0 68 0 - 9.2-10.6 HG3 MET 83 - QD PHE 47 far 0 85 0 - 9.7-12.2 Violated in 1 structures by 0.01 A. Peak 302 from c13ar.peaks (1.34, 7.24, 132.05 ppm; 4.24 A): 1 out of 6 assignments used, quality = 0.97: HB3 LEU 65 + QD PHE 47 OK 97 97 100 100 2.0-3.3 315/2.2=77, 3.0/102=64, 3.1/304=56, 3.1/2404=53...(14) HB3 LEU 86 - QD PHE 47 far 0 100 0 - 5.8-9.0 HB3 LEU 62 - QD PHE 47 far 0 71 0 - 7.1-8.8 HB3 LEU 89 - QD PHE 47 far 0 99 0 - 7.7-9.9 HB3 LEU 62 - QD PHE 347 far 0 71 0 - 8.8-12.4 Violated in 0 structures by 0.00 A. Peak 303 from c13ar.peaks (0.60, 7.24, 132.05 ppm; 3.76 A increased from 3.54 A): 1 out of 4 assignments used, quality = 0.57: HG2 ARG 44 + QD PHE 47 OK 57 100 85 68 2.4-4.4 3.0/1837=30, 319/2.2=26, ~1833=13, ~1838=12...(7) QD2 LEU 65 - QD PHE 47 far 15 100 15 - 2.4-4.6 QD2 LEU 65 - QD PHE 347 far 0 100 0 - 8.5-9.9 Violated in 3 structures by 0.06 A. Peak 304 from c13ar.peaks (0.76, 7.24, 132.05 ppm; 4.44 A increased from 3.95 A): 1 out of 10 assignments used, quality = 0.90: QD1 LEU 65 + QD PHE 47 OK 90 100 90 100 3.4-4.5 2398=98, 318/2.2=84, 2.1/2404=69, 3.1/302=65...(15) QD1 LEU 87 - QD PHE 47 far 4 89 5 - 4.2-7.0 QD2 LEU 45 - QD PHE 47 far 0 65 0 - 5.2-6.6 QD1 LEU 84 - QD PHE 347 far 0 89 0 - 6.6-8.6 QD2 LEU 89 - QD PHE 47 far 0 85 0 - 6.9-9.7 QD1 LEU 87 - QD PHE 347 far 0 89 0 - 7.4-8.8 QD1 LEU 65 - QD PHE 347 far 0 100 0 - 7.7-9.3 QD2 LEU 89 - QD PHE 347 far 0 85 0 - 8.4-12.2 QD1 LEU 84 - QD PHE 47 far 0 89 0 - 8.8-10.9 Violated in 5 structures by 0.07 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 0 100 0 - 4.2-5.3 HG LEU 65 + QD PHE 47 far 0 98 0 - 4.3-5.1 Violated in 20 structures by 0.50 A. Peak 306 from c13ar.peaks (1.07, 7.24, 132.05 ppm; 3.99 A increased from 3.75 A): 1 out of 2 assignments used, quality = 0.78: QD1 LEU 68 + QD PHE 47 OK 78 78 100 100 3.1-3.9 3.1/301=58, 2484/2.4=53, 2511=51, 3.1/2523=46...(18) Violated in 0 structures by 0.00 A. Peak 307 from c13ar.peaks (1.58, 7.24, 132.05 ppm; 3.71 A): 0 out of 5 assignments used, quality = 0.00: QG ARG 66 + QD PHE 47 far 0 93 0 - 5.0-6.9 QG ARG 66 + QD PHE 347 far 0 93 0 - 6.9-8.9 QB ALA 63 + QD PHE 47 far 0 63 0 - 7.3-7.8 QB ALA 63 + QD PHE 347 far 0 63 0 - 8.1-9.6 Violated in 20 structures by 1.76 A. Peak 308 from c13ar.peaks (3.06, 7.37, 131.27 ppm; 4.44 A): 1 out of 5 assignments used, quality = 0.83: HB3 PHE 47 + QE PHE 47 OK 83 83 100 100 4.4-4.4 4.4=100 HD3 ARG 66 - QE PHE 347 far 0 89 0 - 5.3-8.8 HB3 PHE 92 - QE PHE 47 far 0 100 0 - 6.0-7.2 HD3 ARG 66 - QE PHE 47 far 0 89 0 - 6.3-9.2 HB2 CYS 49 - QE PHE 47 far 0 68 0 - 7.6-8.3 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 4.4-4.4 4.4=100 HB2 PHE 50 - QE PHE 47 far 0 63 0 - 5.4-6.9 Violated in 0 structures by 0.00 A. Peak 310 from c13ar.peaks (2.81, 7.37, 131.27 ppm; 4.49 A): 0 out of 0 assignments used, quality = 0.00: Peak 311 from c13ar.peaks (2.52, 7.37, 131.27 ppm; 4.43 A increased from 3.93 A): 1 out of 4 assignments used, quality = 0.86: HB3 CYS 69 + QE PHE 47 OK 86 93 93 99 2.3-4.4 1.8/312=66, 2542/2.2=55, 986/91=50, ~2547=45...(12) HG2 PRO 112 - QE PHE 47 far 0 93 0 - 6.8-9.3 HG2 PRO 112 - QE PHE 347 far 0 93 0 - 9.2-10.6 HG2 GLN 59 - QE PHE 347 far 0 83 0 - 9.3-12.3 Violated in 1 structures by 0.00 A. Peak 312 from c13ar.peaks (2.60, 7.37, 131.27 ppm; 4.04 A): 2 out of 5 assignments used, quality = 0.94: HB2 CYS 69 + QE PHE 47 OK 91 100 93 99 2.3-4.7 1.8/311=66, 2547/2.2=50, 984/91=41, ~2542=36...(13) HD3 ARG 44 + QE PHE 47 OK 28 98 33 87 2.0-5.6 ~303=36, ~1837=32, 1149/1843=29, 3.0/319=26...(6) HB3 PHE 50 - QE PHE 47 far 0 92 0 - 5.1-6.9 HG2 MET 83 - QE PHE 47 far 0 100 0 - 9.2-11.8 HB2 CYS 69 - QE PHE 347 far 0 100 0 - 9.7-11.8 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 5 assignments used, quality = 0.00: HB2 LEU 93 + QE PHE 47 far 0 85 0 - 6.2-8.0 HB3 PRO 112 + QE PHE 47 far 0 100 0 - 6.3-8.2 QB ALA 61 + QE PHE 47 far 0 87 0 - 6.3-8.2 QB ARG 46 + QE PHE 47 far 0 95 0 - 7.5-7.7 HB3 GLU 113 + QE PHE 347 far 0 99 0 - 9.6-13.1 Violated in 20 structures by 2.12 A. Peak 314 from c13ar.peaks (1.69, 7.37, 131.27 ppm; 3.84 A): 1 out of 5 assignments used, quality = 0.99: QB GLN 91 + QE PHE 47 OK 99 100 100 99 1.9-2.5 288/2.2=65, 3218/318=35, ~87=32, ~295=32...(12) HB3 LEU 87 - QE PHE 47 far 0 100 0 - 4.1-5.6 HB3 LEU 87 - QE PHE 347 far 0 100 0 - 7.1-8.5 HB3 MET 83 - QE PHE 47 far 0 78 0 - 8.6-10.7 Violated in 0 structures by 0.00 A. Peak 315 from c13ar.peaks (1.34, 7.37, 131.27 ppm; 3.97 A): 1 out of 7 assignments used, quality = 0.97: HB3 LEU 65 + QE PHE 47 OK 97 97 100 100 1.5-2.1 302/2.2=63, 3.1/318=59, 2381=54, 3.0/317=47...(18) HB3 LEU 86 - QE PHE 47 far 0 100 0 - 4.4-7.5 HB3 LEU 89 - QE PHE 47 far 0 99 0 - 5.6-7.7 HB3 LEU 62 - QE PHE 47 far 0 71 0 - 5.8-7.6 HB3 LEU 62 - QE PHE 347 far 0 71 0 - 7.7-11.5 HB3 LEU 65 - QE PHE 347 far 0 97 0 - 9.8-11.7 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 3 assignments used, quality = 0.97: QG2 VAL 88 + QE PHE 47 OK 97 97 100 100 2.7-3.9 3164=87, 3.2/95=54, ~88=33, ~3153=31...(14) QG2 VAL 88 - QE PHE 347 far 0 97 0 - 5.5-6.5 Violated in 1 structures by 0.00 A. Peak 317 from c13ar.peaks (0.95, 7.37, 131.27 ppm; 4.70 A increased from 3.76 A): 1 out of 5 assignments used, quality = 0.78: HG LEU 65 + QE PHE 47 OK 78 78 100 100 3.2-4.6 2.1/318=91, 3.0/315=78, ~292=59, 3.0/2383=57...(14) QD2 LEU 68 - QE PHE 47 far 0 95 0 - 6.0-7.1 QD1 LEU 93 - QE PHE 47 far 0 81 0 - 6.3-8.2 HG LEU 65 - QE PHE 347 far 0 78 0 - 10.0-11.2 Violated in 1 structures by 0.00 A. Peak 318 from c13ar.peaks (0.76, 7.37, 131.27 ppm; 3.85 A): 1 out of 10 assignments used, quality = 0.86: QD1 LEU 65 + QE PHE 47 OK 86 98 88 100 2.3-4.2 292/2.2=64, 2397=62, 304/2.2=54, 3.1/315=54...(16) QD1 LEU 87 - QE PHE 47 far 6 76 8 - 3.8-6.1 QD2 LEU 89 - QE PHE 47 far 0 71 0 - 5.1-7.9 QD1 LEU 65 - QE PHE 347 far 0 98 0 - 6.5-8.1 QD1 LEU 87 - QE PHE 347 far 0 76 0 - 7.1-8.6 QD1 LEU 84 - QE PHE 347 far 0 76 0 - 7.4-9.3 HG LEU 73 - QE PHE 47 far 0 60 0 - 7.6-10.0 QD1 LEU 84 - QE PHE 47 far 0 76 0 - 8.1-10.0 QD2 LEU 89 - QE PHE 347 far 0 71 0 - 9.0-12.3 Violated in 1 structures by 0.02 A. Peak 319 from c13ar.peaks (0.60, 7.37, 131.27 ppm; 4.32 A increased from 3.64 A): 2 out of 4 assignments used, quality = 0.97: QD2 LEU 65 + QE PHE 47 OK 87 100 88 100 1.6-4.5 2.1/318=83, 291/2.2=75, 3.1/315=66, 2404/2.2=66...(17) HG2 ARG 44 + QE PHE 47 OK 77 100 80 96 2.4-5.0 303/2.2=83, 4.0/1843=39, ~1837=30, 3.0/1833=25 QD2 LEU 65 - QE PHE 347 far 0 100 0 - 7.1-9.1 Violated in 0 structures by 0.00 A. Peak 320 from c13ar.peaks (7.72, 7.04, 120.66 ppm; 4.38 A): 1 out of 3 assignments used, quality = 0.98: H HIS 51 + HD2 HIS 51 OK 98 100 100 99 1.7-2.0 782/4.0=60, 796/69=60, 784/4.0=56, 142=50...(9) H THR 56 - HD2 HIS 51 far 0 100 0 - 6.0-7.9 H ALA 63 - HD2 HIS 51 far 0 99 0 - 7.6-8.9 Violated in 0 structures by 0.00 A. Peak 321 from c13ar.peaks (8.95, 7.18, 129.20 ppm; 5.09 A increased from 4.52 A): 1 out of 2 assignments used, quality = 0.97: H VAL 88 + HZ PHE 47 OK 97 99 98 100 4.0-5.0 3.0/88=94, 370=57, ~95=57, ~3154=56...(8) H GLU 113 - HZ PHE 47 far 0 73 0 - 9.5-11.2 Violated in 1 structures by 0.02 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 2.0-3.1 4.3=100 Violated in 0 structures by 0.00 A. Peak 323 from c13ar.peaks (7.10, 7.40, 125.83 ppm; 3.01 A): 1 out of 4 assignments used, quality = 1.00: HZ3 TRP 72 + HH2 TRP 72 OK 100 100 100 100 2.4-2.4 2.4=100 HE3 TRP 72 - HH2 TRP 72 far 0 97 0 - 4.3-4.3 HZ3 TRP 72 - HH2 TRP 372 far 0 100 0 - 7.9-9.2 HE3 TRP 72 - HH2 TRP 372 far 0 97 0 - 9.5-10.8 Violated in 0 structures by 0.00 A. Peak 324 from c13ar.peaks (7.40, 7.10, 120.66 ppm; 3.22 A): 1 out of 4 assignments used, quality = 1.00: HH2 TRP 72 + HZ3 TRP 72 OK 100 100 100 100 2.4-2.4 2.4=100 H GLU 67 - HZ3 TRP 72 far 0 96 0 - 7.4-8.2 HH2 TRP 72 - HZ3 TRP 372 far 0 100 0 - 7.9-9.2 H GLU 67 - HZ3 TRP 372 far 0 96 0 - 8.9-10.0 Violated in 0 structures by 0.00 A. Peak 325 from c13ar.peaks (7.39, 7.11, 120.14 ppm; 4.37 A increased from 3.50 A): 1 out of 5 assignments used, quality = 0.97: HH2 TRP 72 + HE3 TRP 72 OK 97 97 100 100 4.3-4.3 4.3=100 HZ2 TRP 72 - HE3 TRP 72 far 0 78 0 - 5.0-5.0 QE PHE 47 - HE3 TRP 72 far 0 87 0 - 6.8-7.9 H GLU 67 - HE3 TRP 72 far 0 100 0 - 8.2-9.2 HH2 TRP 72 - HE3 TRP 372 far 0 97 0 - 9.5-10.8 Violated in 0 structures by 0.00 A. Peak 24 from fc12no.peaks (2.05, 2.05, 29.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 GLU 41 + HB2 GLU 41 OK 100 100 - 100 Peak 29 from fc12no.peaks (1.80, 1.80, 29.39 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 41 + HB3 GLU 41 OK 100 100 - 100 HB3 ARG 74 + HB3 ARG 74 OK 93 93 - 100 Peak 55 from fc12no.peaks (1.92, 1.92, 30.92 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB ARG 46 + QB ARG 46 OK 100 100 - 100 HB3 ARG 103 + HB3 ARG 103 OK 59 59 - 100 Peak 92 from fc12no.peaks (2.78, 2.78, 39.76 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB TYR 52 + QB TYR 52 OK 100 100 - 100 Peak 98 from fc12no.peaks (2.15, 2.15, 36.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG GLU 53 + QG GLU 53 OK 100 100 - 100 Peak 111 from fc12no.peaks (1.28, 4.25, 63.14 ppm; 4.09 A): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 56 + HA THR 56 OK 100 100 100 100 1.9-3.2 3.2=100 Violated in 0 structures by 0.00 A. Peak 120 from fc12no.peaks (2.39, 2.39, 33.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 58 + HB2 PRO 58 OK 100 100 - 100 Peak 131 from fc12no.peaks (2.11, 2.11, 27.41 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLN 59 + QB GLN 59 OK 100 100 - 100 Peak 133 from fc12no.peaks (4.22, 4.22, 59.32 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLU 60 + HA GLU 60 OK 100 100 - 100 HA GLU 67 + HA GLU 67 OK 87 87 - 100 Peak 134 from fc12no.peaks (2.12, 4.22, 59.32 ppm; 4.10 A): 3 out of 20 assignments used, quality = 1.00: * HB2 GLU 60 + HA GLU 60 OK 100 100 100 100 2.4-3.0 3.0=100 QB GLU 67 + HA GLU 67 OK 92 92 100 100 2.1-2.2 2.5=100 QB GLN 59 + HA GLU 60 OK 82 90 95 95 3.7-4.1 2212/3.0=64, 5.1=52, ~2224=28, 837/6.4=26...(9) HB2 PRO 112 - HA GLU 360 poor 16 63 53 48 1.4-5.1 897/389=42, 128/4.9=6, 881/6.9=3 QB GLU 85 - HA GLU 367 far 2 92 3 - 3.7-6.0 QB GLN 71 - HA GLU 67 far 0 81 0 - 4.4-6.3 HB3 GLN 64 - HA GLU 60 far 0 92 0 - 4.5-8.5 QB GLN 59 - HA GLU 360 far 0 90 0 - 5.1-9.7 QB GLU 114 - HA GLU 360 far 0 96 0 - 5.9-7.6 QG GLU 53 - HA GLU 60 far 0 65 0 - 6.5-8.4 HB3 GLN 64 - HA GLU 67 far 0 81 0 - 6.6-7.6 QB GLU 67 - HA GLU 60 far 0 100 0 - 7.5-10.7 HG3 MET 83 - HA GLU 367 far 0 62 0 - 7.8-9.5 HB2 PRO 112 - HA GLU 60 far 0 63 0 - 8.7-12.2 HG2 PRO 109 - HA GLU 360 far 0 83 0 - 8.9-10.9 QB GLU 85 - HA GLU 360 far 0 100 0 - 9.0-12.0 HB2 PRO 112 - HA GLU 367 far 0 53 0 - 9.0-11.9 QG GLU 90 - HA GLU 367 far 0 82 0 - 9.4-12.8 HB2 LEU 118 - HA GLU 360 far 0 100 0 - 9.4-10.5 QG GLU 90 - HA GLU 360 far 0 93 0 - 9.7-13.3 Violated in 0 structures by 0.00 A. Peak 135 from fc12no.peaks (2.41, 4.22, 59.32 ppm; 4.01 A): 1 out of 6 assignments used, quality = 1.00: * HG2 GLU 60 + HA GLU 60 OK 100 100 100 100 2.1-4.0 3.7=100 HG2 GLU 85 - HA GLU 367 far 0 79 0 - 4.4-7.8 HB2 PRO 58 - HA GLU 60 far 0 94 0 - 6.8-8.6 HB2 PRO 58 - HA GLU 360 far 0 94 0 - 6.8-11.1 HG2 GLU 81 - HA GLU 367 far 0 86 0 - 7.1-9.5 HG2 GLU 114 - HA GLU 360 far 0 90 0 - 7.3-8.9 Violated in 1 structures by 0.00 A. Peak 137 from fc12no.peaks (2.12, 2.12, 29.34 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 GLU 60 + HB2 GLU 60 OK 100 100 - 100 QB GLU 67 + QB GLU 67 OK 97 97 - 100 HB3 GLN 64 + HB3 GLN 64 OK 47 47 - 100 Peak 206 from fc12no.peaks (2.60, 2.60, 26.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 CYS 69 + HB2 CYS 69 OK 100 100 - 100 Peak 210 from fc12no.peaks (2.51, 2.51, 26.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 CYS 69 + HB3 CYS 69 OK 100 100 - 100 Peak 248 from fc12no.peaks (2.09, 2.09, 32.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB PRO 75 + QB PRO 75 OK 100 100 - 100 Peak 269 from fc12no.peaks (0.88, 2.19, 34.56 ppm; 4.02 A): 2 out of 6 assignments used, quality = 1.00: * QG2 VAL 77 + HB VAL 77 OK 100 100 100 100 2.1-2.1 2.1=100 QG1 VAL 77 + HB VAL 77 OK 89 89 100 100 2.1-2.1 2.1=100 QG1 VAL 77 - HB VAL 377 poor 14 89 78 20 2.4-4.4 3146/6.6=7, 2770/7.6=6, 2779/8.3=6, 2753/8.3=4 QG2 VAL 77 - HB VAL 377 far 0 100 0 - 4.1-7.0 QD2 LEU 86 - HB VAL 77 far 0 100 0 - 8.0-10.8 Violated in 0 structures by 0.00 A. Peak 281 from fc12no.peaks (3.79, 3.79, 61.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LYS 80 + HA LYS 80 OK 100 100 - 100 Peak 296 from fc12no.peaks (2.01, 2.01, 29.28 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 GLU 81 + HB2 GLU 81 OK 100 100 - 100 HB3 GLU 60 + HB3 GLU 60 OK 94 94 - 100 HB2 GLU 113 + HB2 GLU 113 OK 66 66 - 100 Peak 297 from fc12no.peaks (1.94, 2.01, 29.28 ppm; 3.87 A): 2 out of 11 assignments used, quality = 1.00: * HB3 GLU 81 + HB2 GLU 81 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 113 + HB2 GLU 113 OK 47 47 100 100 1.8-1.8 1.8=100 HB3 GLU 113 - HB3 GLU 360 lone 1 75 33 5 2.5-4.9 3.0/490=3 HG LEU 118 - HB3 GLU 360 far 0 96 0 - 6.1-9.4 HG LEU 118 - HB2 GLU 113 far 0 66 0 - 7.6-8.9 HB VAL 104 - HB3 GLU 360 far 0 63 0 - 7.9-11.6 HB2 LEU 65 - HB2 GLU 413 far 0 64 0 - 8.8-11.4 HB2 LEU 65 - HB3 GLU 60 far 0 95 0 - 9.1-11.1 HB2 LEU 93 - HB2 GLU 113 far 0 63 0 - 9.2-11.0 HB2 LEU 93 - HB3 GLU 360 far 0 94 0 - 9.3-13.6 HB VAL 104 - HB2 GLU 113 far 0 38 0 - 9.4-12.8 Violated in 0 structures by 0.00 A. Peak 300 from fc12no.peaks (2.01, 1.94, 29.28 ppm; 3.89 A): 2 out of 14 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 374 poor 16 59 28 - 2.9-5.1 HB3 GLU 60 - HB3 GLU 413 poor 15 44 35 - 2.5-4.9 QG PRO 75 - HB2 ARG 374 far 6 50 13 - 3.8-4.4 QB GLU 76 - HB2 ARG 74 far 0 59 0 - 4.1-6.9 QG PRO 75 - HB2 ARG 74 far 0 50 0 - 5.0-5.8 QB GLN 82 - HB3 GLU 81 far 0 92 0 - 5.4-6.2 HB2 PRO 109 - HB3 GLU 113 far 0 30 0 - 7.1-9.6 QG PRO 75 - HB3 GLU 81 far 0 65 0 - 7.1-10.6 HG LEU 68 - HB3 GLU 381 far 0 68 0 - 7.6-12.1 QB GLN 82 - HB2 ARG 74 far 0 74 0 - 7.9-10.7 HG LEU 68 - HB3 GLU 413 far 0 26 0 - 8.0-12.0 HG LEU 93 - HB3 GLU 113 far 0 37 0 - 9.6-13.7 Violated in 0 structures by 0.00 A. Peak 318 from fc12no.peaks (0.74, 3.76, 59.70 ppm; 4.45 A): 2 out of 9 assignments used, quality = 1.00: QD1 LEU 87 + HA LEU 84 OK 100 100 100 100 1.4-4.2 3123=100, 2.1/3124=82, 2.1/3128=72, 3.1/3131=52...(20) * QD1 LEU 84 + HA LEU 84 OK 100 100 100 100 1.9-3.4 4.0=100 QD1 LEU 87 - HA LEU 384 poor 20 100 33 60 4.2-6.9 8270/8279=39, 3109/3124=20, 3133/2941=9, 3115/2940=8 ?HB3 LEU 73 - HA LEU 84 far 14 95 15 - 3.5-5.8 QD1 LEU 65 - HA LEU 84 far 0 93 0 - 6.5-9.6 QD2 LEU 89 - HA LEU 84 far 0 100 0 - 6.5-9.6 QD1 LEU 65 - HA LEU 384 far 0 93 0 - 6.6-8.8 QD1 LEU 84 - HA LEU 384 far 0 100 0 - 7.9-9.2 Violated in 0 structures by 0.00 A. Peak 320 from fc12no.peaks (1.76, 1.76, 41.15 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB LEU 84 + QB LEU 84 OK 100 100 - 100 Peak 359 from fc12no.peaks (2.32, 2.32, 32.08 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB VAL 88 + HB VAL 88 OK 100 100 - 100 HB2 PRO 126 + HB2 PRO 126 OK 88 88 - 100 Peak 383 from fc12no.peaks (3.99, 3.99, 61.73 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PHE 92 + HA PHE 92 OK 100 100 - 100 Peak 401 from fc12no.peaks (1.61, 1.61, 20.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 95 + QB ALA 95 OK 100 100 - 100 Peak 408 from fc12no.peaks (1.99, 2.40, 32.61 ppm; 5.50 A): 1 out of 7 assignments used, quality = 1.00: * HB3 PRO 98 + HB2 PRO 98 OK 100 100 100 100 1.8-1.8 1.8=100 QB GLU 54 - HB2 PRO 98 far 0 60 0 - 7.5-12.1 HB2 GLU 53 - HB2 PRO 98 far 0 92 0 - 7.8-12.0 HB2 ARG 103 - HB2 PRO 98 far 0 99 0 - 8.4-10.0 HB VAL 104 - HB2 PRO 98 far 0 76 0 - 9.5-12.4 HB3 PRO 126 - HB2 PRO 98 far 0 99 0 - 9.7-24.4 QB ARG 123 - HB2 PRO 98 far 0 92 0 - 9.9-12.7 Violated in 0 structures by 0.00 A. Peak 412 from fc12no.peaks (1.99, 1.99, 32.61 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 PRO 98 + HB3 PRO 98 OK 100 100 - 100 HB VAL 104 + HB VAL 104 OK 49 49 - 100 Peak 440 from fc12no.peaks (4.13, 1.45, 18.62 ppm; 3.69 A): 3 out of 3 assignments used, quality = 1.00: * HA ALA 102 + QB ALA 102 OK 100 100 100 100 2.1-2.1 2.1=100 HA PRO 98 + QB ALA 102 OK 47 60 98 80 2.3-3.3 2.3/1796=55, 3448=27, 3437/2.9=24, 3438/5.3=15 HA GLU 99 + QB ALA 102 OK 36 85 55 76 3.4-4.0 2033/2.9=37, 5.5/1796=25, 5.4/3448=23, 2032/5.3=18...(6) Violated in 0 structures by 0.00 A. Peak 441 from fc12no.peaks (1.45, 1.45, 18.62 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB ALA 102 + QB ALA 102 OK 100 100 - 100 QB ALA 42 + QB ALA 42 OK 66 66 - 100 Peak 455 from fc12no.peaks (1.97, 1.97, 32.55 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB VAL 104 + HB VAL 104 OK 100 100 - 100 HB3 PRO 98 + HB3 PRO 98 OK 49 49 - 100 Peak 476 from fc12no.peaks (1.99, 1.99, 32.18 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 PRO 109 + HB2 PRO 109 OK 100 100 - 100 HB3 PRO 126 + HB3 PRO 126 OK 95 95 - 100 Peak 487 from fc12no.peaks (2.10, 2.10, 32.80 ppm; diagonal): 2 out of 2 assignments used, quality = 0.99: * HB2 PRO 112 + HB2 PRO 112 OK 97 97 - 100 HB3 PRO 38 + HB3 PRO 38 OK 43 43 - 100 Peak 516 from fc12no.peaks (1.41, 1.41, 18.89 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 115 + QB ALA 115 OK 100 100 - 100 Peak 548 from fc12no.peaks (2.27, 2.27, 32.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB VAL 119 + HB VAL 119 OK 100 100 - 100 Peak 555 from fc12no.peaks (2.80, 2.80, 41.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 120 + HB2 ASP 120 OK 100 100 - 100 Peak 559 from fc12no.peaks (2.72, 2.72, 41.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 120 + HB3 ASP 120 OK 100 100 - 100 Peak 584 from fc12no.peaks (2.31, 2.31, 32.16 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 PRO 126 + HB2 PRO 126 OK 100 100 - 100 HB VAL 88 + HB VAL 88 OK 88 88 - 100 Peak 606 from fc12no.peaks (2.27, 1.09, 24.72 ppm; 3.80 A): 2 out of 11 assignments used, quality = 1.00: * HB VAL 119 + QG1 VAL 119 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 PRO 58 + QG1 VAL 419 OK 84 98 88 98 2.3-4.4 169/174=43, ~1758=40, ~1760=37, ~2156=37...(14) HG2 PRO 97 - QG1 VAL 119 far 0 93 0 - 4.5-6.5 HG2 PRO 58 - QG1 VAL 119 far 0 98 0 - 5.7-7.2 QB GLN 107 - QG1 VAL 119 far 0 60 0 - 5.9-8.2 HG3 GLU 114 - QG1 VAL 119 far 0 100 0 - 6.1-8.5 QG GLU 54 - QG1 VAL 419 far 0 99 0 - 7.2-9.0 QG GLU 54 - QG1 VAL 119 far 0 99 0 - 7.7-10.0 HG2 PRO 97 - QG1 VAL 419 far 0 93 0 - 8.7-10.9 HB VAL 119 - QG1 VAL 419 far 0 100 0 - 8.9-10.3 HB2 GLN 64 - QG1 VAL 419 far 0 95 0 - 9.6-13.7 Violated in 0 structures by 0.00 A. Peak 608 from fc12no.peaks (0.98, 0.98, 21.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 119 + QG2 VAL 119 OK 100 100 - 100 Peak 615 from fc12no.peaks (0.93, 0.93, 26.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 118 + QD1 LEU 118 OK 100 100 - 100 Peak 623 from fc12no.peaks (0.90, 0.90, 19.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 100 + QG2 ILE 100 OK 100 100 - 100 Peak 624 from fc12no.peaks (0.88, 0.88, 12.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 100 + QD1 ILE 100 OK 100 100 - 100 Peak 638 from fc12no.peaks (0.91, 0.91, 21.81 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG1 VAL 88 + QG1 VAL 88 OK 100 100 - 100 QG1 VAL 77 + QG1 VAL 77 OK 100 100 - 100 Peak 640 from fc12no.peaks (1.11, 1.11, 24.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 88 + QG2 VAL 88 OK 100 100 - 100 Peak 655 from fc12no.peaks (2.38, 2.38, 34.43 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 GLN 101 + HG2 GLN 101 OK 100 100 - 100 QG GLN 105 + QG GLN 105 OK 43 43 - 100 Peak 665 from fc12no.peaks (3.24, 3.24, 43.81 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD ARG 103 + QD ARG 103 OK 100 100 - 100 QD ARG 46 + QD ARG 46 OK 93 93 - 100 Peak 667 from fc12no.peaks (0.88, 0.88, 20.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 77 + QG2 VAL 77 OK 100 100 - 100 Peak 668 from fc12no.peaks (0.90, 0.90, 21.81 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG1 VAL 77 + QG1 VAL 77 OK 100 100 - 100 QG1 VAL 88 + QG1 VAL 88 OK 100 100 - 100 Peak 701 from fc12no.peaks (1.28, 1.28, 22.46 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 56 + QG2 THR 56 OK 100 100 - 100 Peak 704 from fc12no.peaks (4.25, 1.28, 22.46 ppm; 3.91 A): 1 out of 4 assignments used, quality = 1.00: * HA THR 56 + QG2 THR 56 OK 100 100 100 100 1.9-3.2 3.2=100 HA GLU 53 - QG2 THR 56 far 8 83 10 - 3.8-5.7 HA ALA 117 - QG2 THR 356 far 7 96 8 - 3.9-5.1 HA ALA 55 - QG2 THR 56 far 0 68 0 - 5.0-6.1 Violated in 0 structures by 0.00 A. Peak 722 from fc12no.peaks (1.74, 1.74, 30.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD LYS 80 + QD LYS 80 OK 100 100 - 100 Peak 725 from fc12no.peaks (2.98, 2.98, 42.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE3 LYS 80 + HE3 LYS 80 OK 100 100 - 100 Peak 726 from fc12no.peaks (3.08, 3.08, 42.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE2 LYS 80 + HE2 LYS 80 OK 100 100 - 100 Peak 756 from fc12no.peaks (1.61, 1.61, 27.30 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 45 + HG LEU 45 OK 100 100 - 100 QG ARG 74 + QG ARG 74 OK 29 29 - 100 Peak 759 from fc12no.peaks (0.82, 0.82, 25.73 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 45 + QD1 LEU 45 OK 100 100 - 100 QD1 LEU 89 + QD1 LEU 89 OK 60 60 - 100 Peak 772 from fc12no.peaks (0.48, 0.48, 25.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 62 + QD1 LEU 62 OK 100 100 - 100 Peak 773 from fc12no.peaks (0.28, 0.28, 24.07 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * QD2 LEU 62 + QD2 LEU 62 OK 99 99 - 100 Peak 788 from fc12no.peaks (0.75, 0.75, 26.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 65 + QD1 LEU 65 OK 100 100 - 100 Peak 789 from fc12no.peaks (0.59, 0.59, 25.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 65 + QD2 LEU 65 OK 100 100 - 100 Peak 801 from fc12no.peaks (2.04, 2.04, 26.98 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 68 + HG LEU 68 OK 100 100 - 100 QG PRO 38 + QG PRO 38 OK 98 98 - 100 Peak 815 from fc12no.peaks (0.74, 0.74, 25.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 84 + QD1 LEU 84 OK 100 100 - 100 Peak 842 from fc12no.peaks (0.73, 0.73, 27.63 ppm; diagonal): 1 out of 1 assignment used, quality = 0.98: * QD1 LEU 87 + QD1 LEU 87 OK 98 98 - 100 Peak 845 from fc12no.peaks (0.99, 0.99, 24.39 ppm; diagonal): 1 out of 1 assignment used, quality = 0.98: * QD2 LEU 87 + QD2 LEU 87 OK 98 98 - 100 Peak 857 from fc12no.peaks (0.81, 0.81, 26.01 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 89 + QD1 LEU 89 OK 100 100 - 100 QD1 LEU 45 + QD1 LEU 45 OK 60 60 - 100 Peak 872 from fc12no.peaks (2.00, 2.00, 27.63 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 93 + HG LEU 93 OK 100 100 - 100 QG PRO 75 + QG PRO 75 OK 93 93 - 100 Peak 899 from fc12no.peaks (0.87, 0.87, 26.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 122 + QD1 LEU 122 OK 100 100 - 100 Peak 926 from fc12no.peaks (0.54, 0.54, 26.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 96 + QD1 LEU 96 OK 100 100 - 100 Peak 929 from fc12no.peaks (-0.09, -0.07, 21.49 ppm; diagonal): 1 out of 1 assignment used, quality = 0.91: * QD2 LEU 96 + QD2 LEU 96 OK 91 91 - 100 Peak 982 from fc12no.peaks (2.19, 2.19, 27.95 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 PRO 58 + HG3 PRO 58 OK 100 100 - 100 HG2 PRO 98 + HG2 PRO 98 OK 65 65 - 100 Peak 990 from fc12no.peaks (3.81, 3.81, 50.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 58 + HD3 PRO 58 OK 100 100 - 100 Peak 993 from fc12no.peaks (2.19, 2.19, 27.95 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 PRO 58 + HG3 PRO 58 OK 100 100 - 100 HG2 PRO 98 + HG2 PRO 98 OK 65 65 - 100 Peak 997 from fc12no.peaks (2.26, 2.26, 27.95 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 PRO 58 + HG2 PRO 58 OK 100 100 - 100 HG2 PRO 40 + HG2 PRO 40 OK 98 98 - 100 Peak 1040 from fc12no.peaks (1.92, 1.92, 32.80 ppm; diagonal): 1 out of 1 assignment used, quality = 0.96: * HB3 PRO 112 + HB3 PRO 112 OK 96 96 - 100 Peak 1062 from fc12no.peaks (1.98, 1.98, 32.16 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 PRO 126 + HB3 PRO 126 OK 100 100 - 100 HB2 PRO 109 + HB2 PRO 109 OK 95 95 - 100 Peak 1077 from fc12no.peaks (2.04, 2.04, 26.98 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG PRO 38 + QG PRO 38 OK 100 100 - 100 HG LEU 68 + HG LEU 68 OK 98 98 - 100 Peak 1169 from fc12no.peaks (3.25, 3.25, 43.81 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD ARG 46 + QD ARG 46 OK 100 100 - 100 QD ARG 103 + QD ARG 103 OK 93 93 - 100 Peak 1196 from fc12no.peaks (3.23, 3.23, 43.16 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 ARG 70 + HD2 ARG 70 OK 100 100 - 100 Peak 1221 from fc12no.peaks (1.97, 1.97, 30.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ARG 123 + QB ARG 123 OK 100 100 - 100 Peak 1233 from fc12no.peaks (3.32, 3.32, 44.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD ARG 123 + QD ARG 123 OK 100 100 - 100 Peak 1243 from fc12no.peaks (1.68, 1.68, 27.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG ARG 124 + QG ARG 124 OK 100 100 - 100 Peak 1246 from fc12no.peaks (3.22, 3.22, 43.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD ARG 124 + QD ARG 124 OK 100 100 - 100 Peak 1255 from fc12no.peaks (1.59, 1.59, 27.31 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG ARG 74 + QG ARG 74 OK 100 100 - 100 HG LEU 45 + HG LEU 45 OK 29 29 - 100 Peak 1257 from fc12no.peaks (3.27, 3.27, 43.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 ARG 108 + HD2 ARG 108 OK 100 100 - 100 Peak 1258 from fc12no.peaks (3.15, 3.15, 43.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 108 + HD3 ARG 108 OK 100 100 - 100 Peak 1259 from fc12no.peaks (3.19, 3.19, 44.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD ARG 74 + QD ARG 74 OK 100 100 - 100 Peak 1268 from fc12no.peaks (1.80, 1.80, 29.25 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 ARG 74 + HB3 ARG 74 OK 100 100 - 100 HB3 GLU 41 + HB3 GLU 41 OK 93 93 - 100 Peak 1317 from fc12no.peaks (2.50, 2.50, 34.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 59 + HG2 GLN 59 OK 100 100 - 100 Peak 1318 from fc12no.peaks (2.45, 2.45, 34.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLN 59 + HG3 GLN 59 OK 100 100 - 100 Peak 1322 from fc12no.peaks (2.00, 2.00, 29.34 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 60 + HB3 GLU 60 OK 100 100 - 100 HB2 GLU 81 + HB2 GLU 81 OK 94 94 - 100 Peak 1323 from fc12no.peaks (2.00, 4.22, 59.32 ppm; 4.21 A): 2 out of 12 assignments used, quality = 1.00: * HB3 GLU 60 + HA GLU 60 OK 100 100 100 100 2.2-3.0 3.0=100 QB ARG 70 + HA GLU 67 OK 49 58 100 85 2.0-3.5 989/196=42, 2.5/2596=42, 276/2481=38, 2581/3008=12...(6) HB2 GLU 113 - HA GLU 360 lone 4 96 28 15 3.4-5.9 ~8158=7, ~859=5, ~490=2, 6.2/134=2 HB2 GLU 81 - HA GLU 367 far 0 88 0 - 4.9-8.5 QG PRO 75 - HA GLU 367 far 0 75 0 - 6.0-8.6 QB ARG 70 - HA GLU 367 far 0 58 0 - 7.4-9.4 QB GLN 82 - HA GLU 367 far 0 91 0 - 7.8-9.5 HB2 GLU 113 - HA GLU 367 far 0 85 0 - 8.5-12.3 HB2 PRO 109 - HA GLU 360 far 0 93 0 - 8.6-10.3 HG LEU 93 - HA GLU 360 far 0 99 0 - 9.5-13.5 QB GLU 76 - HA GLU 367 far 0 82 0 - 9.8-12.7 QG PRO 75 - HA GLU 67 far 0 75 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 1324 from fc12no.peaks (2.35, 4.22, 59.32 ppm; 4.01 A): 2 out of 5 assignments used, quality = 0.98: * HG3 GLU 60 + HA GLU 60 OK 92 100 93 100 2.3-4.3 3.7=100 HG2 GLU 67 + HA GLU 67 OK 71 71 100 100 3.6-3.8 4.1=94, 1.8/191=79, 950/3.0=50, ~951=36...(11) HB2 LEU 87 - HA GLU 367 far 7 55 13 - 3.7-5.4 HB2 LEU 87 - HA GLU 67 far 0 55 0 - 7.1-9.7 HG2 GLU 67 - HA GLU 60 far 0 83 0 - 8.8-11.3 Violated in 0 structures by 0.00 A. Peak 1333 from fc12no.peaks (2.48, 2.48, 34.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLN 64 + HG3 GLN 64 OK 100 100 - 100 Peak 1376 from fc12no.peaks (2.42, 2.42, 37.34 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 GLU 81 + HG2 GLU 81 OK 100 100 - 100 HG2 GLU 85 + HG2 GLU 85 OK 36 36 - 100 Peak 1377 from fc12no.peaks (2.22, 2.22, 37.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 81 + HG3 GLU 81 OK 100 100 - 100 Peak 1387 from fc12no.peaks (2.39, 2.39, 37.34 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 GLU 85 + HG2 GLU 85 OK 100 100 - 100 HG2 GLU 81 + HG2 GLU 81 OK 36 36 - 100 Peak 1388 from fc12no.peaks (2.26, 2.26, 37.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 85 + HG3 GLU 85 OK 100 100 - 100 Peak 1417 from fc12no.peaks (2.40, 2.40, 34.43 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG GLN 105 + QG GLN 105 OK 100 100 - 100 HG2 GLN 101 + HG2 GLN 101 OK 39 39 - 100 Peak 1422 from fc12no.peaks (2.44, 2.44, 34.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG GLN 107 + QG GLN 107 OK 100 100 - 100 Peak 1427 from fc12no.peaks (2.46, 2.46, 37.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 113 + HG2 GLU 113 OK 100 100 - 100 Peak 1428 from fc12no.peaks (2.22, 2.22, 37.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 113 + HG3 GLU 113 OK 100 100 - 100 Peak 1441 from fc12no.peaks (2.39, 2.39, 37.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 114 + HG2 GLU 114 OK 100 100 - 100 Peak 1442 from fc12no.peaks (2.27, 2.27, 37.01 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 114 + HG3 GLU 114 OK 100 100 - 100 QG GLU 54 + QG GLU 54 OK 98 98 - 100 Peak 1634 from fc12no.peaks (1.77, 1.77, 15.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE MET 83 + QE MET 83 OK 100 100 - 100 Peak 1678 from fc12no.peaks (0.28, 1.41, 18.89 ppm; 4.52 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 62 + QB ALA 115 far 5 100 5 - 4.3-6.6 QD2 LEU 62 + QB ALA 415 far 0 100 0 - 7.0-8.1 Violated in 20 structures by 1.11 A. Peak 1679 from fc12no.peaks (0.52, 1.41, 18.89 ppm; 4.52 A): 1 out of 1 assignment used, quality = 0.80: QD1 LEU 96 + QB ALA 115 OK 80 81 100 99 1.7-2.7 3320=79, 165/180=59, 3591/1681=52, 148/1687=40...(9) Violated in 0 structures by 0.00 A. Peak 1680 from fc12no.peaks (0.76, 1.41, 18.89 ppm; 4.07 A): 0 out of 3 assignments used, quality = 0.00: QD2 LEU 89 + QB ALA 115 far 0 65 0 - 4.2-5.7 QD1 LEU 65 + QB ALA 115 far 0 97 0 - 5.9-8.3 QD1 LEU 65 + QB ALA 415 far 0 97 0 - 7.5-9.0 Violated in 20 structures by 1.05 A. Peak 1681 from fc12no.peaks (0.89, 1.41, 18.89 ppm; 4.36 A): 1 out of 10 assignments used, quality = 0.64: QQG VAL 104 + QB ALA 115 OK 64 78 100 81 1.9-3.2 3591/3320=51, 3580/180=36, 1.9/1684=21, 3579/1687=12...(8) QD2 LEU 118 - QB ALA 115 far 0 81 0 - 4.6-5.0 HB3 LEU 96 - QB ALA 115 far 0 68 0 - 4.6-5.9 QG1 VAL 88 - QB ALA 115 far 0 95 0 - 4.8-6.3 QD1 LEU 122 - QB ALA 115 far 0 71 0 - 5.0-7.4 QD1 ILE 100 - QB ALA 115 far 0 93 0 - 5.5-6.0 QG2 ILE 100 - QB ALA 115 far 0 99 0 - 6.4-7.5 QD2 LEU 122 - QB ALA 115 far 0 68 0 - 7.1-8.5 QG1 VAL 88 - QB ALA 415 far 0 95 0 - 8.3-9.7 QD1 ILE 100 - QB ALA 415 far 0 93 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 1682 from fc12no.peaks (1.75, 1.41, 18.89 ppm; 5.50 A): 1 out of 7 assignments used, quality = 1.00: HG3 PRO 109 + QB ALA 115 OK 100 100 100 100 2.3-3.8 2.3/1683=99, 3887/2.1=92, 2.3/1686=81, 2.3/3671=80...(16) HB2 LEU 62 - QB ALA 115 far 7 100 8 - 5.5-8.2 HG LEU 89 - QB ALA 115 far 0 89 0 - 6.0-8.7 HG3 ARG 103 - QB ALA 115 far 0 100 0 - 6.6-10.4 HB2 LEU 62 - QB ALA 415 far 0 100 0 - 7.3-10.2 HB2 ARG 108 - QB ALA 115 far 0 92 0 - 8.1-9.1 HG3 ARG 123 - QB ALA 115 far 0 100 0 - 9.3-12.1 Violated in 0 structures by 0.00 A. Peak 1683 from fc12no.peaks (1.91, 1.41, 18.89 ppm; 4.86 A): 4 out of 9 assignments used, quality = 1.00: HB3 PRO 112 + QB ALA 115 OK 95 100 95 100 3.7-5.1 2.3/3742=95, 144/1687=62, 3.7/1270=58, ~3804=48...(8) HB3 PRO 109 + QB ALA 115 OK 73 73 100 100 2.1-3.8 2.3/1682=94, 1283/2.9=80, 2.3/1685=75, 3686=73...(14) HG LEU 118 + QB ALA 115 OK 73 73 100 100 3.6-4.2 3888/2.1=92, ~3942=72, ~3884=71, ~3937=63...(12) HB2 LEU 93 + QB ALA 115 OK 56 83 85 79 4.0-5.5 ~3293=33, 3.1/3253=27, 6.9/1687=26, 3.0/1684=18...(6) QB ALA 61 - QB ALA 115 far 0 89 0 - 5.3-6.6 HB3 GLU 113 - QB ALA 115 far 0 99 0 - 5.8-6.8 QB ALA 61 - QB ALA 415 far 0 89 0 - 7.0-8.3 HG LEU 122 - QB ALA 115 far 0 73 0 - 7.2-9.0 HB3 ARG 103 - QB ALA 115 far 0 99 0 - 7.6-9.3 Violated in 0 structures by 0.00 A. Peak 1684 from fc12no.peaks (1.99, 1.41, 18.89 ppm; 4.86 A): 3 out of 9 assignments used, quality = 1.00: HB2 PRO 109 + QB ALA 115 OK 100 100 100 100 3.1-4.4 1.8/1683=98, 2.3/1682=94, 2.3/1685=75, 3704/2.9=71...(16) HG LEU 93 + QB ALA 115 OK 67 100 75 89 3.4-5.7 3265/3320=45, ~3293=41, 3284/1687=32, 2.1/3253=30...(6) HB VAL 104 + QB ALA 115 OK 60 60 100 100 2.8-4.7 1.9/1681=100, 3589/3320=39 HB3 GLU 60 - QB ALA 415 poor 17 97 30 57 4.1-7.1 862/864=33, 7.0/839=28, 6.0/1685=10, 490/7.3=1 HB2 GLU 113 - QB ALA 115 far 0 78 0 - 5.6-6.2 HB2 ARG 103 - QB ALA 115 far 0 100 0 - 7.1-8.8 QB ARG 123 - QB ALA 115 far 0 81 0 - 8.3-9.6 HB3 GLU 60 - QB ALA 115 far 0 97 0 - 9.6-12.7 QB GLU 54 - QB ALA 415 far 0 76 0 - 9.8-11.6 Violated in 0 structures by 0.00 A. Peak 1685 from fc12no.peaks (2.12, 1.41, 18.89 ppm; 4.49 A): 5 out of 15 assignments used, quality = 1.00: HG2 PRO 109 + QB ALA 115 OK 97 97 100 100 2.3-3.3 1.8/1682=95, 2.3/1683=87, 2.3/1686=55, 2.3/3671=55...(16) QB GLU 114 + QB ALA 115 OK 85 100 85 100 4.0-4.6 3859/2.9=79, 5.0=70, 3860/982=45, 3.4/1689=44...(16) QB GLN 59 + QB ALA 415 OK 68 99 73 94 2.3-5.3 837/839=56, 976/982=30, 2212/864=27, 8137/4.7=26...(13) HB2 PRO 112 + QB ALA 115 OK 55 85 65 99 4.1-4.8 2.3/3742=89, 3.7/1270=50, ~3804=41, 3807/5.7=25...(9) HB2 LEU 118 + QB ALA 115 OK 37 100 38 99 3.9-5.0 ~3942=47, ~3884=47, ~3888=46, ~3937=42...(14) HB2 GLU 60 - QB ALA 415 far 5 98 5 - 4.5-7.0 QB GLN 105 - QB ALA 115 far 0 78 0 - 5.7-7.2 QB GLN 59 - QB ALA 115 far 0 99 0 - 6.4-10.2 QG GLU 90 - QB ALA 115 far 0 76 0 - 7.1-8.5 HG3 PRO 97 - QB ALA 115 far 0 89 0 - 8.5-9.9 QB GLU 85 - QB ALA 115 far 0 99 0 - 8.6-10.7 QB GLU 67 - QB ALA 415 far 0 100 0 - 8.9-11.5 HB3 GLN 64 - QB ALA 415 far 0 73 0 - 9.0-11.2 HB2 GLU 60 - QB ALA 115 far 0 98 0 - 9.8-11.7 HB2 PRO 112 - QB ALA 415 far 0 85 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 1690 from fc12no.peaks (7.96, 1.41, 18.89 ppm; 4.06 A): 1 out of 3 assignments used, quality = 0.99: H ALA 115 + QB ALA 115 OK 99 99 100 100 2.1-2.2 2.9=100 H VAL 104 - QB ALA 115 far 0 97 0 - 5.6-6.5 H GLY 121 - QB ALA 115 far 0 97 0 - 7.7-8.7 Violated in 0 structures by 0.00 A. Peak 1691 from fc12no.peaks (8.50, 1.41, 18.89 ppm; 4.51 A): 2 out of 5 assignments used, quality = 1.00: H ALA 116 + QB ALA 115 OK 100 100 100 100 2.0-2.4 3.6=100 H GLN 59 + QB ALA 415 OK 29 95 33 95 4.3-6.5 839=73, 840/4.7=46, 133/180=25, 4.7/864=23...(11) H LEU 89 - QB ALA 115 far 0 100 0 - 6.1-8.5 H GLN 101 - QB ALA 115 far 0 99 0 - 6.5-7.3 H GLN 59 - QB ALA 115 far 0 95 0 - 7.1-9.5 Violated in 0 structures by 0.00 A. Peak 1762 from fc12no.peaks (-0.63, -0.63, 21.81 ppm; diagonal): 1 out of 1 assignment used, quality = 0.93: * QD2 LEU 73 + QD2 LEU 73 OK 93 93 - 100 Peak 1794 from fc12no.peaks (7.37, 1.45, 18.62 ppm; 4.12 A): 1 out of 5 assignments used, quality = 0.97: H ARG 103 + QB ALA 102 OK 97 97 100 100 2.4-2.9 3.7=100 H ILE 100 - QB ALA 102 far 0 100 0 - 4.4-5.0 H TRP 72 - QB ALA 42 far 0 47 0 - 8.5-9.7 HZ2 TRP 72 - QB ALA 42 far 0 67 0 - 9.2-10.5 QE PHE 47 - QB ALA 42 far 0 67 0 - 9.2-9.6 Violated in 0 structures by 0.00 A. Peak 1795 from fc12no.peaks (8.09, 1.45, 18.62 ppm; 3.94 A): 1 out of 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 - 4.6-4.9 H GLY 106 - QB ALA 102 far 0 76 0 - 5.1-5.8 Violated in 0 structures by 0.00 A. Peak 1796 from fc12no.peaks (2.38, 1.45, 18.62 ppm; 4.80 A): 1 out of 3 assignments used, quality = 0.73: HB2 PRO 98 + QB ALA 102 OK 73 81 100 90 3.4-4.2 2.3/3448=73, ~3437=43, ~484=19, 8.8/1793=11 QG GLN 105 - QB ALA 102 far 0 78 0 - 5.1-6.0 HG2 GLN 101 - QB ALA 102 far 0 100 0 - 5.8-6.4 Violated in 0 structures by 0.00 A. Peak 1930 from fc12no.peaks (-0.65, 0.27, 26.98 ppm; 4.26 A): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 73 + QD1 LEU 73 OK 95 95 100 100 1.9-2.1 2.1=100 QD2 LEU 73 + QD1 LEU 373 OK 92 95 100 97 1.8-3.9 3067/8312=61, 8186/3115=42, 3133/8270=39, 3134/8223=30...(16) Violated in 0 structures by 0.00 A. Peak 2225 from fc12no.peaks (1.56, 4.22, 59.32 ppm; 4.53 A): 1 out of 7 assignments used, quality = 0.90: QB ALA 63 + HA GLU 60 OK 90 97 100 93 1.9-3.3 900/389=72, 863/3.0=56, 911/2247=26, 5.9/2247=17 QB ALA 63 - HA GLU 67 far 0 87 0 - 6.3-8.4 QB ALA 63 - HA GLU 360 far 0 97 0 - 7.6-11.0 QG ARG 74 - HA GLU 67 far 0 55 0 - 8.4-10.8 HB2 LEU 96 - HA GLU 360 far 0 92 0 - 8.8-12.4 Violated in 0 structures by 0.00 A. Peak 2246 from fc12no.peaks (8.57, 4.22, 59.32 ppm; 4.10 A): 2 out of 3 assignments used, quality = 1.00: H GLU 60 + HA GLU 60 OK 100 100 100 100 2.6-2.8 3.0=100 H CYS 69 + HA GLU 67 OK 43 84 55 94 3.5-4.8 959/3.6=50, 199/3.0=34, 198/196=33, 987/6.5=22...(13) H GLU 60 - HA GLU 360 far 0 100 0 - 9.1-11.7 Violated in 0 structures by 0.00 A. Peak 3015 from fc12no.peaks (8.97, 1.76, 41.15 ppm; 5.50 A): 1 out of 2 assignments used, quality = 0.42: H VAL 88 + QB LEU 84 OK 42 93 45 99 4.8-6.6 3020/2.5=74, 364/3011=68, 362/3009=51, 3093/3114=50...(6) H VAL 88 - QB LEU 384 far 0 93 0 - 7.8-9.9 Violated in 10 structures by 0.32 A. Peak 3153 from fc12no.peaks (7.19, 3.72, 67.96 ppm; 3.71 A): 1 out of 2 assignments used, quality = 0.95: HZ PHE 47 + HA VAL 88 OK 95 96 100 100 2.1-3.7 88=91, 2.2/95=59, 321/3.0=33, 1150/3155=30...(9) H LEU 86 - HA VAL 88 far 0 100 0 - 6.9-7.5 Violated in 1 structures by 0.00 A. Peak 3154 from fc12no.peaks (7.37, 3.72, 67.96 ppm; 4.06 A): 1 out of 6 assignments used, quality = 1.00: QE PHE 47 + HA VAL 88 OK 100 100 100 100 1.5-3.0 95=96, 2.2/88=81, 316/3.2=60, 2762/3.2=30...(13) HH2 TRP 72 - HA VAL 88 far 0 63 0 - 5.4-6.4 HZ2 TRP 72 - HA VAL 88 far 0 100 0 - 5.9-6.9 H GLU 67 - HA VAL 88 far 0 87 0 - 6.0-7.9 H GLU 67 - HA VAL 388 far 0 87 0 - 7.4-8.6 QE PHE 47 - HA VAL 388 far 0 100 0 - 9.5-11.1 Violated in 0 structures by 0.00 A. Peak 3876 from fc12no.peaks (0.90, 2.27, 37.01 ppm; 3.96 A): 0 out of 14 assignments used, quality = 0.00: QD1 LEU 118 + HG3 GLU 114 far 12 68 18 - 2.8-5.4 QD2 LEU 118 + HG3 GLU 114 far 10 98 10 - 3.7-5.6 QD1 ILE 100 + QG GLU 54 far 0 66 0 - 4.1-7.1 QG2 ILE 100 + QG GLU 54 far 0 98 0 - 4.9-8.1 QD1 LEU 93 + HG3 GLU 114 far 0 60 0 - 5.4-7.2 HB3 LEU 96 + QG GLU 54 far 0 92 0 - 6.6-9.9 QG1 VAL 88 + HG3 GLU 114 far 0 100 0 - 6.9-8.7 QG2 ILE 100 + QG GLU 354 far 0 98 0 - 7.1-8.8 QD1 ILE 100 + QG GLU 354 far 0 66 0 - 7.3-8.9 QD2 LEU 118 + QG GLU 354 far 0 97 0 - 7.8-10.9 HB3 LEU 96 + HG3 GLU 114 far 0 93 0 - 9.2-12.2 QD1 ILE 100 + HG3 GLU 114 far 0 68 0 - 9.5-11.2 QD1 LEU 118 + QG GLU 354 far 0 66 0 - 9.6-12.2 QG2 ILE 100 + HG3 GLU 114 far 0 99 0 - 9.7-12.5 Violated in 12 structures by 0.15 A. Peak 8110 from fc12no.peaks (-0.09, 6.84, 91.10 ppm; 4.27 A): 0 out of 0 assignments used, quality = 0.00: Peak 8111 from fc12no.peaks (0.94, 6.84, 91.10 ppm; 3.98 A): 0 out of 0 assignments used, quality = 0.00: Peak 8118 from fc12no.peaks (2.14, 3.93, 55.56 ppm; 3.98 A increased from 3.75 A): 3 out of 12 assignments used, quality = 0.93: HB2 LEU 118 + HA ALA 115 OK 83 87 98 99 3.1-3.9 3.1/3884=67, 3.0/3888=61, 1303/586=47, 3.1/3937=44...(11) QB GLU 114 + HA ALA 115 OK 44 72 63 97 3.7-4.7 3859/3.0=50, 5.6=37, ~3870=30, ~3865=29...(13) QB GLN 59 + HA ALA 416 OK 26 65 40 99 2.5-5.3 ~2206=38, 3.9/844=38, ~2197=35, ~2205=35...(18) HB2 GLU 60 - HA ALA 416 far 0 96 0 - 4.1-5.5 QB GLN 59 - HA ALA 415 far 0 62 0 - 4.2-8.2 HB2 LEU 118 - HA ALA 116 far 0 90 0 - 4.8-6.1 QB GLN 59 - HA ALA 116 far 0 65 0 - 5.9-10.4 HB2 GLU 60 - HA ALA 415 far 0 93 0 - 6.2-8.6 QB GLU 114 - HA ALA 116 far 0 75 0 - 7.1-7.7 QG GLU 53 - HA ALA 416 far 0 90 0 - 7.8-9.3 QB GLN 59 - HA ALA 115 far 0 62 0 - 9.3-13.9 QG GLU 90 - HA ALA 115 far 0 98 0 - 9.6-11.6 Violated in 0 structures by 0.00 A. Peak 8119 from fc12no.peaks (2.35, 3.93, 55.56 ppm; 3.78 A): 0 out of 6 assignments used, quality = 0.00: HG3 GLU 60 + HA ALA 416 far 0 99 0 - 5.2-7.7 HG2 GLN 101 + HA ALA 115 far 0 65 0 - 6.0-8.4 HG2 GLN 101 + HA ALA 116 far 0 67 0 - 6.9-8.2 HG3 GLU 60 + HA ALA 415 far 0 97 0 - 7.2-9.7 QG GLU 99 + HA ALA 116 far 0 97 0 - 8.4-9.6 QG GLU 99 + HA ALA 115 far 0 94 0 - 10.0-11.4 Violated in 20 structures by 1.89 A. Peak 8120 from fc12no.peaks (8.49, 3.93, 55.56 ppm; 4.11 A): 3 out of 8 assignments used, quality = 0.99: H ALA 116 + HA ALA 116 OK 86 86 100 100 2.7-2.7 3.0=100 H ALA 116 + HA ALA 115 OK 83 83 100 100 3.6-3.6 3.6=100 H GLN 59 + HA ALA 416 OK 65 100 65 100 2.6-4.6 840/2.1=69, 3.9/8252=51, 3.9/8259=44, ~1620=37...(15) H GLN 59 - HA ALA 116 far 0 100 0 - 6.2-9.0 H GLN 59 - HA ALA 415 far 0 98 0 - 6.5-9.1 H GLN 101 - HA ALA 116 far 0 98 0 - 7.4-8.4 H GLN 101 - HA ALA 115 far 0 95 0 - 7.8-9.3 H LEU 89 - HA ALA 115 far 0 79 0 - 9.4-12.1 Violated in 0 structures by 0.00 A. Peak 8121 from fc12no.peaks (7.84, 3.93, 55.56 ppm; 4.31 A): 2 out of 4 assignments used, quality = 0.98: H LEU 118 + HA ALA 115 OK 97 97 100 100 3.4-3.8 586=93, 3921/3942=61, 3912/3888=55, 3916/3937=46...(10) H LEU 118 + HA ALA 116 OK 35 99 35 100 3.7-5.1 574/3.6=75, 531/584=67, 1694/4.9=52, 8239/3959=48...(12) H GLU 114 - HA ALA 115 far 0 94 0 - 4.7-5.4 H GLU 114 - HA ALA 116 far 0 97 0 - 6.8-7.5 Violated in 0 structures by 0.00 A. Peak 8122 from fc12no.peaks (0.78, 1.77, 15.66 ppm; 2.71 A): 0 out of 6 assignments used, quality = 0.00: HG LEU 73 + QE MET 83 far 0 95 0 - 2.9-5.1 HG LEU 73 + QE MET 383 far 0 95 0 - 5.6-8.1 QD1 LEU 65 + QE MET 83 far 0 71 0 - 9.3-11.7 QD1 LEU 65 + QE MET 383 far 0 71 0 - 9.7-12.1 Violated in 20 structures by 0.76 A. Peak 8123 from fc12no.peaks (1.17, 1.77, 15.66 ppm; 3.57 A): 0 out of 4 assignments used, quality = 0.00: ?HB3 LEU 73 + QE MET 83 poor 19 97 20 - 3.0-5.4 HG3 LYS 80 + QE MET 83 far 5 100 5 - 2.9-7.5 HG3 LYS 80 + QE MET 383 far 0 100 0 - 9.6-13.5 Violated in 16 structures by 0.53 A. Peak 8124 from fc12no.peaks (2.21, 1.77, 15.66 ppm; 3.49 A): 1 out of 5 assignments used, quality = 0.93: HB2 MET 83 + QE MET 83 OK 93 98 98 97 1.7-3.4 2977=85, 3.0/8130=35, 3.8/1648=30, 2991/8127=26...(8) HB VAL 77 - QE MET 83 far 4 83 5 - 3.3-5.4 HG3 GLU 81 - QE MET 83 far 0 98 0 - 6.5-8.6 HB VAL 77 - QE MET 383 far 0 83 0 - 7.2-9.3 HB2 MET 83 - QE MET 383 far 0 98 0 - 8.4-11.0 Violated in 0 structures by 0.00 A. Peak 8125 from fc12no.peaks (2.62, 1.77, 15.66 ppm; 4.12 A): 1 out of 5 assignments used, quality = 0.78: HG2 MET 83 + QE MET 83 OK 78 78 100 100 2.0-3.4 3.3=100 HB2 CYS 69 - QE MET 83 far 0 90 0 - 7.2-10.2 HD3 ARG 44 - QE MET 83 far 0 98 0 - 8.2-11.8 HB2 CYS 69 - QE MET 383 far 0 90 0 - 9.3-11.6 HG2 MET 83 - QE MET 383 far 0 78 0 - 9.4-11.8 Violated in 0 structures by 0.00 A. Peak 8126 from fc12no.peaks (3.01, 1.77, 15.66 ppm; 3.72 A): 0 out of 2 assignments used, quality = 0.00: HE3 LYS 80 + QE MET 83 far 2 63 3 - 3.5-6.4 HD3 ARG 66 + QE MET 383 far 0 68 0 - 7.7-11.4 Violated in 19 structures by 1.49 A. Peak 8127 from fc12no.peaks (3.79, 1.77, 15.66 ppm; 3.08 A): 0 out of 6 assignments used, quality = 0.00: HA LYS 80 - QE MET 83 poor 16 100 23 72 1.9-4.8 2.9/1650=19, 2991/8124=18, 2903/1648=17, 8.8/1645=16...(10) HA LEU 84 - QE MET 83 far 0 71 0 - 4.6-6.8 HA LEU 84 - QE MET 383 far 0 71 0 - 8.4-10.6 HA ARG 66 - QE MET 383 far 0 96 0 - 8.7-11.0 HA ARG 66 - QE MET 83 far 0 96 0 - 9.1-11.2 HA LYS 80 - QE MET 383 far 0 100 0 - 9.4-10.9 Violated in 16 structures by 0.55 A. Peak 8128 from fc12no.peaks (7.97, 1.77, 15.66 ppm; 4.12 A): 0 out of 5 assignments used, quality = 0.00: H LEU 73 - QE MET 83 poor 19 81 25 93 3.2-5.3 3.0/2648=50, 4.7/1635=49, 5.2/1912=31, 4.0/1897=27...(8) H LEU 73 - QE MET 383 far 0 81 0 - 6.0-8.2 H ARG 70 - QE MET 383 far 0 98 0 - 7.1-9.4 H ARG 70 - QE MET 83 far 0 98 0 - 7.3-9.0 H GLU 41 - QE MET 83 far 0 99 0 - 8.9-12.0 Violated in 16 structures by 0.53 A. Peak 8129 from fc12no.peaks (8.21, 1.77, 15.66 ppm; 4.23 A): 0 out of 0 assignments used, quality = 0.00: Peak 8130 from fc12no.peaks (3.66, 1.77, 15.66 ppm; 4.71 A increased from 3.77 A): 1 out of 1 assignment used, quality = 0.95: HA MET 83 + QE MET 83 OK 95 100 95 100 3.8-4.8 3.0/8124=85, 2971/3.3=79, 5.2=72, 3.0/1648=65...(7) Violated in 2 structures by 0.01 A. Peak 8131 from fc12no.peaks (7.31, 4.22, 59.32 ppm; 4.18 A): 1 out of 3 assignments used, quality = 0.41: QE PHE 50 + HA GLU 60 OK 41 76 100 54 2.4-3.9 2258/5.4=34, 76/389=17, 78/6.9=16 QE PHE 50 - HA GLU 67 far 0 65 0 - 8.4-10.4 QE PHE 50 - HA GLU 360 far 0 76 0 - 9.3-13.5 Violated in 0 structures by 0.00 A. Peak 8132 from fc12no.peaks (8.42, 4.22, 59.32 ppm; 4.05 A): 0 out of 3 assignments used, quality = 0.00: H GLU 53 + HA GLU 60 far 0 60 0 - 6.3-7.6 H ASP 120 + HA GLU 360 far 0 60 0 - 8.5-10.3 H ALA 55 + HA GLU 60 far 0 85 0 - 9.6-10.7 Violated in 20 structures by 2.77 A. Peak 8133 from fc12no.peaks (6.91, 1.25, 18.25 ppm; 3.82 A): 2 out of 10 assignments used, quality = 1.00: HE22 GLN 59 + QB ALA 416 OK 99 99 100 100 1.5-2.1 856=97, 1.7/850=77, 3.9/1620=50, ~844=40...(23) HZ PHE 92 + QB ALA 116 OK 90 93 98 99 1.4-3.8 176=84, 2.2/162=61, 117/2.1=51, 178/4.6=28...(14) QD PHE 92 - QB ALA 116 poor 19 96 20 - 3.5-4.7 HZ PHE 92 - QB ALA 416 far 0 93 0 - 5.6-8.0 HE22 GLN 59 - QB ALA 116 far 0 99 0 - 6.0-7.8 QD PHE 92 - QB ALA 416 far 0 96 0 - 6.1-7.8 H LEU 96 - QB ALA 116 far 0 60 0 - 6.6-8.3 H LEU 96 - QB ALA 416 far 0 60 0 - 6.7-7.8 HE22 GLN 107 - QB ALA 116 far 0 99 0 - 9.2-10.5 H PHE 50 - QB ALA 416 far 0 97 0 - 9.2-10.6 Violated in 0 structures by 0.00 A. Peak 8134 from fc12no.peaks (7.68, 1.25, 18.25 ppm; 3.98 A): 0 out of 0 assignments used, quality = 0.00: Peak 8137 from fc12no.peaks (2.12, 1.25, 18.25 ppm; 3.13 A): 2 out of 15 assignments used, quality = 0.91: HB2 GLU 60 + QB ALA 416 OK 78 99 98 80 1.3-2.6 3.0/8138=46, 1292/1294=22, 3.0/1622=16, 3.0/1624=12...(10) QB GLN 59 + QB ALA 416 OK 60 98 63 98 1.3-3.8 837/840=33, 2.5/2206=32, 3.9/850=30, 3.9/856=29...(26) HB2 PRO 112 - QB ALA 116 far 0 81 0 - 3.6-5.3 QB GLN 59 - QB ALA 116 far 0 98 0 - 4.2-8.1 HB2 LEU 118 - QB ALA 116 far 0 100 0 - 5.7-6.6 QB GLU 114 - QB ALA 116 far 0 100 0 - 5.7-6.2 HG2 PRO 109 - QB ALA 116 far 0 95 0 - 7.0-7.9 HG3 PRO 97 - QB ALA 416 far 0 85 0 - 7.4-8.6 HB3 GLN 64 - QB ALA 416 far 0 78 0 - 7.5-9.4 HB2 PRO 112 - QB ALA 416 far 0 81 0 - 8.4-9.9 HB2 GLU 60 - QB ALA 116 far 0 99 0 - 8.5-10.6 HG3 PRO 97 - QB ALA 116 far 0 85 0 - 8.5-10.0 QB GLU 67 - QB ALA 416 far 0 100 0 - 9.0-11.4 QB GLN 105 - QB ALA 116 far 0 73 0 - 9.4-10.9 QG GLU 90 - QB ALA 116 far 0 81 0 - 9.8-11.7 Violated in 0 structures by 0.00 A. Peak 8138 from fc12no.peaks (2.36, 1.25, 18.25 ppm; 3.31 A): 0 out of 6 assignments used, quality = 0.00: HG3 GLU 60 - QB ALA 416 poor 15 99 23 67 2.3-4.5 3.0/8137=31, 1.8/1622=22, 3.7/1624=12, 824/1658=11...(7) HG2 GLN 101 - QB ALA 116 far 0 93 0 - 7.2-8.6 QG GLU 99 - QB ALA 116 far 0 78 0 - 8.6-9.7 QG GLU 99 - QB ALA 416 far 0 78 0 - 8.8-9.9 HG2 GLN 101 - QB ALA 416 far 0 93 0 - 9.1-10.5 HG3 GLU 60 - QB ALA 116 far 0 99 0 - 9.5-12.3 Violated in 18 structures by 0.50 A. Peak 8139 from fc12no.peaks (1.34, 1.25, 18.25 ppm; 3.66 A): 0 out of 4 assignments used, quality = 0.00: HB3 LEU 62 + QB ALA 116 far 0 76 0 - 5.1-7.7 HB3 LEU 62 + QB ALA 416 far 0 76 0 - 5.7-8.2 HB3 LEU 89 + QB ALA 116 far 0 100 0 - 9.3-10.5 HB3 LEU 65 + QB ALA 416 far 0 96 0 - 9.8-10.8 Violated in 20 structures by 2.33 A. Peak 8140 from fc12no.peaks (0.53, 1.25, 18.25 ppm; 3.00 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 96 + QB ALA 116 far 0 93 0 - 3.2-4.3 QD1 LEU 96 + QB ALA 416 far 0 93 0 - 6.8-8.1 Violated in 20 structures by 0.85 A. Peak 8141 from fc12no.peaks (0.34, 1.25, 18.25 ppm; 3.39 A): 0 out of 0 assignments used, quality = 0.00: Peak 8142 from fc12no.peaks (1.96, 1.89, 19.36 ppm; 4.14 A): 0 out of 10 assignments used, quality = 0.00: HB2 LEU 65 + QB ALA 61 far 0 89 0 - 4.5-6.5 HB2 GLU 53 + QB ALA 61 far 0 97 0 - 5.7-8.1 HB3 GLN 101 + QB ALA 61 far 0 95 0 - 7.2-8.1 HB VAL 104 + QB ALA 61 far 0 100 0 - 8.5-10.4 QB ARG 123 + QB ALA 361 far 0 97 0 - 9.1-11.8 HB3 PRO 98 + QB ALA 61 far 0 71 0 - 9.2-10.6 HG LEU 118 + QB ALA 361 far 0 60 0 - 9.4-11.5 QB ARG 123 + QB ALA 61 far 0 97 0 - 9.5-12.0 HG LEU 118 + QB ALA 61 far 0 60 0 - 9.6-11.6 HB2 PRO 109 + QB ALA 61 far 0 65 0 - 9.9-11.9 Violated in 20 structures by 1.12 A. Peak 8143 from fc12no.peaks (1.15, 1.89, 19.36 ppm; 4.37 A): 0 out of 1 assignment used, quality = 0.00: HG13 ILE 100 + QB ALA 61 far 0 85 0 - 7.4-9.0 Violated in 20 structures by 4.04 A. Peak 8144 from fc12no.peaks (0.98, 1.89, 19.36 ppm; 5.31 A increased from 4.25 A): 1 out of 7 assignments used, quality = 0.93: HG LEU 65 + QB ALA 61 OK 93 99 95 99 3.6-5.4 2.1/1597=80, 283/277=73, 2375/8209=52, 2380/4.9=50...(6) QG2 VAL 119 - QB ALA 361 far 0 100 0 - 5.9-8.1 QG2 VAL 119 - QB ALA 61 far 0 100 0 - 6.3-7.9 QD2 LEU 68 - QB ALA 61 far 0 90 0 - 7.7-9.7 QD2 LEU 87 - QB ALA 61 far 0 90 0 - 8.6-10.8 QD2 LEU 87 - QB ALA 361 far 0 90 0 - 8.8-10.6 HG LEU 65 - QB ALA 361 far 0 99 0 - 9.0-10.7 Violated in 2 structures by 0.01 A. Peak 8147 from fc12no.peaks (8.09, 1.89, 19.36 ppm; 3.96 A): 0 out of 1 assignment used, quality = 0.00: H ALA 102 + QB ALA 61 far 0 99 0 - 9.0-10.1 Violated in 20 structures by 5.65 A. Peak 8148 from fc12no.peaks (7.81, 1.89, 19.36 ppm; 4.02 A): 1 out of 6 assignments used, quality = 0.83: H ALA 61 + QB ALA 61 OK 83 83 100 100 2.0-2.5 2.9=100 H ALA 61 - QB ALA 361 far 0 83 0 - 7.1-9.3 H GLU 114 - QB ALA 361 far 0 83 0 - 8.0-9.3 H LEU 118 - QB ALA 361 far 0 73 0 - 8.2-10.7 H GLU 114 - QB ALA 61 far 0 83 0 - 9.4-11.3 H LEU 118 - QB ALA 61 far 0 73 0 - 9.9-11.5 Violated in 0 structures by 0.00 A. Peak 8150 from fc12no.peaks (4.31, 1.43, 19.52 ppm; 3.91 A): 0 out of 4 assignments used, quality = 0.00: HB THR 56 - QB ALA 55 poor 20 83 25 94 3.5-5.2 3.0/2106=52, 4.1/1707=50, 4.4/8151=30, 5.9=29...(10) HA ALA 61 - QB ALA 55 far 0 99 0 - 7.8-10.6 HA LEU 122 - QB ALA 355 far 0 100 0 - 8.4-11.3 HA ARG 123 - QB ALA 355 far 0 90 0 - 9.6-12.4 Violated in 15 structures by 0.64 A. Peak 8151 from fc12no.peaks (7.60, 1.43, 19.52 ppm; 5.15 A increased from 4.57 A): 1 out of 2 assignments used, quality = 0.90: H GLY 57 + QB ALA 55 OK 90 90 100 100 4.3-5.1 2124/2.1=77, 3.6/2106=75, 5.8=71, 4.6/1707=70...(11) HE21 GLN 59 - QB ALA 55 far 0 87 0 - 9.3-11.1 Violated in 0 structures by 0.00 A. Peak 8152 from fc12no.peaks (1.46, 1.43, 19.52 ppm; diagonal): 1 out of 1 assignment used, quality = 0.76: QB ALA 55 + QB ALA 55 OK 76 76 - 100 Peak 8153 from fc12no.peaks (1.34, 1.43, 19.52 ppm; 3.65 A): 0 out of 0 assignments used, quality = 0.00: Peak 8154 from fc12no.peaks (2.82, 3.79, 61.11 ppm; 5.25 A): 0 out of 2 assignments used, quality = 0.00: HB2 ASP 120 + HA GLU 113 far 0 86 0 - 8.4-10.5 QD ARG 48 + HA ARG 66 far 0 42 0 - 8.9-12.3 Violated in 20 structures by 3.65 A. Peak 8155 from fc12no.peaks (0.54, 3.79, 61.11 ppm; 3.84 A): 0 out of 4 assignments used, quality = 0.00: QD1 LEU 96 + HA GLU 113 far 0 100 0 - 5.8-7.9 QD1 LEU 96 + HA GLU 413 far 0 100 0 - 10.0-12.1 Violated in 20 structures by 2.49 A. Peak 8156 from fc12no.peaks (0.29, 3.79, 61.11 ppm; 4.17 A): 0 out of 7 assignments used, quality = 0.00: QD2 LEU 62 + HA GLU 113 far 0 99 0 - 4.7-7.3 QD2 LEU 62 + HA ARG 66 far 0 55 0 - 4.8-7.6 QD2 LEU 62 + HA ARG 366 far 0 55 0 - 4.8-9.3 QD1 LEU 73 + HA ARG 66 far 0 51 0 - 5.7-7.6 QD1 LEU 73 + HA ARG 366 far 0 51 0 - 6.1-7.5 QD2 LEU 62 + HA GLU 413 far 0 99 0 - 6.3-7.9 HB3 ARG 44 + HA ARG 66 far 0 56 0 - 8.7-12.2 Violated in 20 structures by 0.48 A. Peak 8158 from fc12no.peaks (8.60, 3.79, 61.11 ppm; 4.40 A): 1 out of 7 assignments used, quality = 0.40: H CYS 69 + HA ARG 66 OK 40 47 95 91 3.1-4.4 4.0/2546=43, 986/2541=43, 199/3.6=33, 959/6.5=26...(8) H GLU 60 - HA GLU 413 poor 13 70 60 31 1.9-5.2 864/7.3=13, 863/1696=11, 859=6, 2251/490=3 H LEU 65 - HA ARG 66 far 0 33 0 - 5.3-5.9 H LEU 65 - HA GLU 413 far 0 70 0 - 6.6-7.9 H CYS 69 - HA ARG 366 far 0 47 0 - 8.2-10.2 H LEU 65 - HA ARG 366 far 0 33 0 - 8.7-11.0 HE ARG 44 - HA ARG 66 far 0 27 0 - 9.3-12.8 Violated in 3 structures by 0.05 A. Peak 8159 from fc12no.peaks (2.27, 0.88, 20.20 ppm; 4.21 A increased from 3.97 A): 1 out of 4 assignments used, quality = 0.81: HG3 GLU 76 + QG2 VAL 377 OK 81 89 98 94 1.9-4.3 2.5/1731=61, 2753=38, ~2779=34, 1.8/2754=21...(8) HG3 GLU 76 - QG2 VAL 77 far 0 89 0 - 5.2-7.3 HG2 PRO 40 - QG2 VAL 77 far 0 100 0 - 8.2-10.7 HG3 GLU 85 - QG2 VAL 77 far 0 99 0 - 9.4-13.8 Violated in 3 structures by 0.01 A. Peak 8160 from fc12no.peaks (7.78, 0.88, 20.20 ppm; 4.10 A): 1 out of 2 assignments used, quality = 1.00: H VAL 77 + QG2 VAL 77 OK 100 100 100 100 2.7-3.8 4.0=100 H VAL 77 - QG2 VAL 377 far 0 100 0 - 4.9-6.6 Violated in 0 structures by 0.00 A. Peak 8161 from fc12no.peaks (8.24, 1.61, 20.52 ppm; 3.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 8163 from fc12no.peaks (7.60, 1.61, 20.52 ppm; 3.99 A): 2 out of 7 assignments used, quality = 0.95: H ALA 95 + QB ALA 95 OK 93 93 100 100 2.0-2.3 2.9=100 HE21 GLN 59 + QB ALA 395 OK 30 87 60 57 2.9-5.0 847/2059=21, 849/5.9=19, 3350/5.5=12, 851/5.9=11...(6) HE21 GLN 101 - QB ALA 95 far 0 81 0 - 5.1-7.5 HE21 GLN 59 - QB ALA 95 far 0 87 0 - 6.1-8.1 H GLY 57 - QB ALA 95 far 0 90 0 - 6.4-7.9 H ALA 95 - QB ALA 395 far 0 93 0 - 8.6-9.5 H GLY 57 - QB ALA 395 far 0 90 0 - 8.7-9.7 Violated in 0 structures by 0.00 A. Peak 8166 from fc12no.peaks (4.10, 1.61, 20.52 ppm; 4.70 A increased from 3.96 A): 1 out of 11 assignments used, quality = 0.97: HA TYR 52 + QB ALA 95 OK 97 100 98 100 4.0-4.6 2.5/1713=88, 2.9/1727=75, 3.7/246=63, 5.3/1718=45...(7) HA ALA 63 - QB ALA 395 far 0 100 0 - 5.6-7.1 HD2 PRO 58 - QB ALA 95 far 0 97 0 - 5.6-7.1 HA ALA 63 - QB ALA 95 far 0 100 0 - 5.7-7.3 HD2 PRO 58 - QB ALA 395 far 0 97 0 - 5.8-7.2 HA GLN 64 - QB ALA 95 far 0 87 0 - 8.1-9.4 HA TYR 52 - QB ALA 395 far 0 100 0 - 8.2-9.0 HA GLU 114 - QB ALA 95 far 0 92 0 - 8.6-10.0 HA GLN 64 - QB ALA 395 far 0 87 0 - 8.8-11.0 HA GLU 114 - QB ALA 395 far 0 92 0 - 9.5-11.2 HA ALA 102 - QB ALA 95 far 0 57 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 8167 from fc12no.peaks (3.78, 1.61, 20.52 ppm; 4.39 A): 1 out of 11 assignments used, quality = 0.77: HA LEU 62 + QB ALA 95 OK 77 100 90 85 2.5-4.4 2369/8169=25, 1852/1721=24, 428/1728=24, 3.0/1726=22...(8) HA2 GLY 94 - QB ALA 95 far 0 65 0 - 4.5-4.7 HA3 GLY 94 - QB ALA 95 far 0 100 0 - 4.8-5.0 HD3 PRO 112 - QB ALA 95 far 0 78 0 - 5.4-7.5 HA GLU 113 - QB ALA 95 far 0 93 0 - 5.8-8.3 HA GLU 113 - QB ALA 395 far 0 93 0 - 6.0-7.7 HA LEU 62 - QB ALA 395 far 0 100 0 - 6.9-8.0 HA ARG 66 - QB ALA 95 far 0 90 0 - 8.5-9.8 HA VAL 104 - QB ALA 95 far 0 94 0 - 8.6-10.2 HD3 PRO 112 - QB ALA 395 far 0 78 0 - 8.9-10.3 HA ARG 66 - QB ALA 395 far 0 90 0 - 9.6-11.5 Violated in 1 structures by 0.00 A. Peak 8168 from fc12no.peaks (0.76, 1.61, 20.52 ppm; 4.03 A): 0 out of 6 assignments used, quality = 0.00: QD1 LEU 65 + QB ALA 95 far 12 97 13 - 3.7-5.5 QD2 LEU 89 + QB ALA 95 far 0 65 0 - 6.3-7.6 QD1 LEU 65 + QB ALA 395 far 0 97 0 - 6.4-7.1 QD2 LEU 89 + QB ALA 395 far 0 65 0 - 7.8-10.3 QD1 LEU 87 + QB ALA 95 far 0 71 0 - 9.0-10.7 QD1 LEU 87 + QB ALA 395 far 0 71 0 - 9.8-11.8 Violated in 16 structures by 0.53 A. Peak 8169 from fc12no.peaks (0.59, 1.61, 20.52 ppm; 5.12 A increased from 4.55 A): 1 out of 2 assignments used, quality = 0.89: QD2 LEU 65 + QB ALA 95 OK 89 99 93 97 3.0-5.0 3229/3232=56, 2014/2012=56, 2409/1728=42, 2369/1715=41...(7) QD2 LEU 65 - QB ALA 395 far 0 99 0 - 6.4-7.4 Violated in 0 structures by 0.00 A. Peak 8170 from fc12no.peaks (1.03, 1.61, 20.52 ppm; 4.45 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 68 + QB ALA 95 far 0 92 0 - 7.0-8.3 QD1 LEU 68 + QB ALA 395 far 0 92 0 - 9.8-11.2 Violated in 20 structures by 3.02 A. Peak 8171 from fc12no.peaks (1.95, 1.61, 20.52 ppm; 4.39 A): 0 out of 8 assignments used, quality = 0.00: HB2 LEU 65 + QB ALA 95 far 0 100 0 - 5.4-6.9 HB2 LEU 93 + QB ALA 95 far 0 85 0 - 5.7-6.2 HB VAL 104 + QB ALA 95 far 0 90 0 - 6.7-8.4 HB3 GLN 101 + QB ALA 95 far 0 100 0 - 7.2-7.9 HG LEU 118 + QB ALA 95 far 0 92 0 - 7.7-9.3 HB2 GLU 53 + QB ALA 95 far 0 73 0 - 8.0-9.1 QB ARG 123 + QB ALA 95 far 0 73 0 - 8.9-10.7 QB ARG 123 + QB ALA 395 far 0 73 0 - 9.5-11.4 Violated in 20 structures by 0.75 A. Peak 8172 from fc12no.peaks (2.33, 1.61, 20.52 ppm; 4.52 A): 0 out of 7 assignments used, quality = 0.00: HG3 GLU 60 + QB ALA 95 far 3 68 5 - 4.6-8.3 HB VAL 88 + QB ALA 95 far 0 100 0 - 4.9-7.1 HG3 GLU 60 + QB ALA 395 far 0 68 0 - 7.2-10.5 HB VAL 88 + QB ALA 395 far 0 100 0 - 7.5-8.8 QG GLU 99 + QB ALA 95 far 0 97 0 - 8.3-8.7 HB2 LEU 87 + QB ALA 95 far 0 100 0 - 9.0-11.1 QB GLN 107 + QB ALA 95 far 0 60 0 - 9.1-11.9 Violated in 18 structures by 0.58 A. Peak 8173 from fc12no.peaks (2.72, 1.61, 20.52 ppm; 3.64 A): 0 out of 3 assignments used, quality = 0.00: HG2 GLN 64 + QB ALA 95 far 0 99 0 - 6.2-8.3 HG2 GLN 64 + QB ALA 395 far 0 99 0 - 7.9-10.3 HB3 ASP 120 + QB ALA 395 far 0 100 0 - 9.2-11.2 Violated in 20 structures by 3.13 A. Peak 8174 from fc12no.peaks (2.87, 1.61, 20.52 ppm; 3.77 A): 0 out of 3 assignments used, quality = 0.00: HB3 HIS 51 + QB ALA 95 far 0 99 0 - 5.0-5.7 QD ARG 48 + QB ALA 95 far 0 71 0 - 7.2-9.3 HB3 CYS 49 + QB ALA 95 far 0 89 0 - 9.0-9.8 Violated in 20 structures by 1.66 A. Peak 8177 from fc12no.peaks (0.94, -0.07, 21.49 ppm; 4.43 A): 1 out of 5 assignments used, quality = 0.84: HB3 LEU 96 + QD2 LEU 96 OK 84 84 100 100 2.0-3.1 3.1=100 QD1 LEU 118 - QD2 LEU 96 far 0 99 0 - 5.6-6.6 QD2 LEU 118 - QD2 LEU 96 far 0 73 0 - 6.4-7.3 QD1 LEU 93 - QD2 LEU 96 far 0 100 0 - 6.8-8.2 HB3 LEU 96 - QD2 LEU 396 far 0 84 0 - 8.7-10.1 Violated in 0 structures by 0.00 A. Peak 8178 from fc12no.peaks (2.09, -0.07, 21.49 ppm; 4.89 A increased from 4.34 A): 4 out of 15 assignments used, quality = 1.00: HG3 PRO 97 + QD2 LEU 96 OK 93 95 98 100 4.0-4.9 2.3/3327=90, 2.3/3413=86, 1.8/1748=84, 3410=83...(15) HB3 PRO 58 + QD2 LEU 96 OK 86 94 95 96 2.2-4.9 245/252=83, 2140/1753=39, 2175/167=29, 2173/240=26...(9) HB3 PRO 58 + QD2 LEU 396 OK 77 94 93 88 3.2-5.0 3.0/1751=38, 2140/1753=30, 8254/3347=24, 3.9/3352=18...(10) QB GLN 59 + QD2 LEU 396 OK 73 78 100 94 3.8-4.8 3.9/3347=52, 170/183=42, 3.9/3350=40, 159/167=28...(8) QB GLN 59 - QD2 LEU 96 far 6 78 8 - 4.8-8.0 HB2 PRO 112 - QD2 LEU 96 far 0 97 0 - 6.4-7.8 HG2 PRO 109 - QD2 LEU 96 far 0 86 0 - 6.7-8.3 QB GLN 105 - QD2 LEU 96 far 0 99 0 - 7.3-8.8 QB GLU 114 - QD2 LEU 96 far 0 68 0 - 7.7-8.8 HG3 PRO 97 - QD2 LEU 396 far 0 95 0 - 8.2-9.5 QG PRO 126 - QD2 LEU 96 far 0 82 0 - 8.8-13.8 HG3 PRO 98 - QD2 LEU 96 far 0 93 0 - 8.8-9.6 HB2 PRO 112 - QD2 LEU 396 far 0 97 0 - 8.9-10.3 HB2 GLU 125 - QD2 LEU 96 far 0 60 0 - 9.7-13.4 HB2 GLU 125 - QD2 LEU 396 far 0 60 0 - 9.8-16.8 Violated in 0 structures by 0.00 A. Peak 8180 from fc12no.peaks (4.06, -0.07, 21.49 ppm; 4.16 A): 1 out of 3 assignments used, quality = 0.98: HA LEU 96 + QD2 LEU 96 OK 98 98 100 100 1.4-2.6 3.7=100 HA LEU 96 - QD2 LEU 396 far 0 98 0 - 7.5-8.3 HA GLU 114 - QD2 LEU 96 far 0 57 0 - 7.9-9.0 Violated in 0 structures by 0.00 A. Peak 8181 from fc12no.peaks (3.81, -0.07, 21.49 ppm; 4.49 A): 2 out of 15 assignments used, quality = 1.00: HD2 PRO 97 + QD2 LEU 96 OK 96 96 100 100 2.6-3.7 3413=95, 1.8/3327=89, 40/252=75, 3.8/931=71...(18) HD3 PRO 58 + QD2 LEU 396 OK 89 98 100 91 2.6-3.3 2156/1753=61, 866/3347=34, 843/3350=26, 3.0/1747=16...(9) HD3 PRO 58 - QD2 LEU 96 far 0 98 0 - 5.3-6.4 HA3 GLY 94 - QD2 LEU 96 far 0 84 0 - 5.5-6.5 HA GLU 54 - QD2 LEU 96 far 0 73 0 - 6.3-8.8 HA VAL 104 - QD2 LEU 96 far 0 97 0 - 6.5-7.5 HA GLU 113 - QD2 LEU 96 far 0 98 0 - 6.9-8.2 HA LEU 62 - QD2 LEU 96 far 0 68 0 - 6.9-8.9 HD3 PRO 98 - QD2 LEU 96 far 0 62 0 - 7.2-8.0 HD2 PRO 97 - QD2 LEU 396 far 0 96 0 - 7.5-8.5 HA GLU 54 - QD2 LEU 396 far 0 73 0 - 7.9-8.8 HD3 PRO 112 - QD2 LEU 96 far 0 100 0 - 7.9-10.2 HA GLU 113 - QD2 LEU 396 far 0 98 0 - 8.8-10.6 HA LEU 62 - QD2 LEU 396 far 0 68 0 - 9.0-10.5 HA2 GLY 110 - QD2 LEU 96 far 0 95 0 - 9.5-12.5 Violated in 0 structures by 0.00 A. Peak 8184 from fc12no.peaks (1.82, -0.63, 21.81 ppm; 4.46 A): 2 out of 12 assignments used, quality = 0.96: HG LEU 87 + QD2 LEU 73 OK 89 90 100 100 1.5-3.6 3125/2.1=54, 3132=50, ~3115=47, 3100/1102=47...(15) HG LEU 87 + QD2 LEU 373 OK 61 90 68 100 3.5-5.2 2.1/8222=75, ~8270=67, ~8229=65, ~8280=61...(11) HG LEU 84 - QD2 LEU 73 poor 19 97 20 - 3.2-6.0 HG LEU 86 - QD2 LEU 73 poor 17 85 25 81 3.8-5.6 3066=45, 3076/1102=41, ~3051=12, 3564/198=10...(8) HG LEU 84 - QD2 LEU 373 far 0 97 0 - 5.0-7.7 HB3 ARG 74 - QD2 LEU 73 far 0 68 0 - 5.8-7.0 HB3 ARG 74 - QD2 LEU 373 far 0 68 0 - 6.2-7.9 HG2 GLN 91 - QD2 LEU 73 far 0 85 0 - 7.4-9.6 HG LEU 86 - QD2 LEU 373 far 0 85 0 - 7.6-9.6 HG3 PRO 112 - QD2 LEU 73 far 0 97 0 - 8.3-10.8 HG2 GLN 91 - QD2 LEU 373 far 0 85 0 - 9.1-11.0 HG3 PRO 112 - QD2 LEU 373 far 0 97 0 - 9.7-12.3 Violated in 0 structures by 0.00 A. Peak 8185 from fc12no.peaks (3.25, -0.63, 21.81 ppm; 4.55 A): 2 out of 6 assignments used, quality = 0.91: HA LEU 73 + QD2 LEU 73 OK 80 80 100 100 3.8-4.1 4.1=100 HD2 ARG 70 + QD2 LEU 373 OK 57 63 100 91 1.2-3.6 3.0/1782=42, 2601/207=23, 1914/2.1=21, 1922/2.1=20...(16) HD2 ARG 70 - QD2 LEU 73 poor 18 63 55 52 2.4-5.6 2570/3067=16, 2570/8186=13, 2606/5.0=8, 1922/2.1=7...(11) HA LEU 73 - QD2 LEU 373 far 0 80 0 - 6.0-8.3 HB2 PHE 47 - QD2 LEU 73 far 0 80 0 - 7.0-9.1 HB2 PHE 47 - QD2 LEU 373 far 0 80 0 - 8.9-10.3 Violated in 0 structures by 0.00 A. Peak 8188 from fc12no.peaks (2.28, 0.98, 21.81 ppm; 3.24 A): 2 out of 12 assignments used, quality = 0.99: HB VAL 119 + QG2 VAL 119 OK 97 97 100 100 2.1-2.1 2.1=100 HG2 PRO 58 + QG2 VAL 419 OK 57 83 75 91 2.6-3.5 2.3/1758=48, 2.3/1760=43, 606/2.1=21, 2.3/2140=19...(14) HG2 PRO 97 - QG2 VAL 119 far 0 100 0 - 4.7-6.0 HG2 PRO 58 - QG2 VAL 119 far 0 83 0 - 5.1-6.0 QG GLU 54 - QG2 VAL 419 far 0 89 0 - 5.4-7.1 QG GLU 54 - QG2 VAL 119 far 0 89 0 - 6.4-9.1 HG2 PRO 97 - QG2 VAL 419 far 0 100 0 - 6.5-8.4 QG GLU 125 - QG2 VAL 119 far 0 76 0 - 6.5-10.3 HB VAL 119 - QG2 VAL 419 far 0 97 0 - 7.4-8.7 QG GLU 125 - QG2 VAL 419 far 0 76 0 - 7.6-15.3 QB GLN 107 - QG2 VAL 119 far 0 87 0 - 7.8-10.0 HG3 GLU 114 - QG2 VAL 119 far 0 97 0 - 8.3-10.2 Violated in 0 structures by 0.00 A. Peak 8190 from fc12no.peaks (6.77, 0.98, 21.81 ppm; 4.48 A): 0 out of 0 assignments used, quality = 0.00: Peak 8191 from fc12no.peaks (7.85, 0.98, 21.81 ppm; 5.50 A increased from 4.50 A): 1 out of 2 assignments used, quality = 0.87: H LEU 118 + QG2 VAL 119 OK 87 92 95 100 4.6-5.7 8239/2.1=92, 531/3979=88, 6.5=62, 3916/6.2=55...(12) H GLU 114 - QG2 VAL 119 far 0 85 0 - 8.5-9.9 Violated in 3 structures by 0.01 A. Peak 8192 from fc12no.peaks (8.39, 0.98, 21.81 ppm; 4.62 A): 1 out of 4 assignments used, quality = 1.00: H ASP 120 + QG2 VAL 119 OK 100 100 100 100 1.9-3.4 4.1=100 H ALA 55 - QG2 VAL 419 far 0 98 0 - 6.1-7.8 H ASP 120 - QG2 VAL 419 far 0 100 0 - 8.5-9.9 H ALA 55 - QG2 VAL 119 far 0 98 0 - 9.1-11.5 Violated in 0 structures by 0.00 A. Peak 8193 from fc12no.peaks (0.52, 0.91, 21.81 ppm; 3.31 A): 0 out of 5 assignments used, quality = 0.00: QD1 LEU 96 + QG1 VAL 88 far 0 87 0 - 6.0-8.0 QD1 LEU 96 + QG1 VAL 388 far 0 87 0 - 9.1-10.3 Violated in 20 structures by 2.74 A. Peak 8194 from fc12no.peaks (4.43, 0.91, 21.81 ppm; 3.81 A): 1 out of 10 assignments used, quality = 0.99: HA VAL 77 + QG1 VAL 77 OK 99 99 100 100 2.4-2.9 3.2=100 HA VAL 77 - QG1 VAL 377 far 7 99 8 - 3.3-5.1 HA PHE 47 - QG1 VAL 88 far 0 100 0 - 7.2-9.6 HA SER 79 - QG1 VAL 77 far 0 94 0 - 7.2-7.9 HB2 SER 79 - QG1 VAL 77 far 0 94 0 - 7.8-9.3 HA PHE 47 - QG1 VAL 388 far 0 100 0 - 8.6-10.8 HA SER 79 - QG1 VAL 377 far 0 94 0 - 9.2-10.2 HB2 SER 79 - QG1 VAL 377 far 0 94 0 - 9.4-11.7 HA PRO 109 - QG1 VAL 88 far 0 57 0 - 9.9-11.3 HA3 GLY 57 - QG1 VAL 388 far 0 98 0 - 10.0-11.2 Violated in 0 structures by 0.00 A. Peak 8195 from fc12no.peaks (8.59, 0.91, 21.81 ppm; 3.76 A): 0 out of 4 assignments used, quality = 0.00: H GLU 60 + QG1 VAL 388 far 0 90 0 - 5.9-7.6 H CYS 69 + QG1 VAL 88 far 0 99 0 - 6.6-8.1 H CYS 69 + QG1 VAL 388 far 0 99 0 - 7.0-9.1 H GLU 60 + QG1 VAL 88 far 0 90 0 - 7.0-9.8 Violated in 20 structures by 2.11 A. Peak 8197 from fc12no.peaks (1.31, 0.90, 21.81 ppm; 3.66 A): 3 out of 11 assignments used, quality = 0.92: HB3 LEU 62 + QG1 VAL 88 OK 85 99 93 93 1.4-4.1 3.1/2262=43, 3.1/2270=40, 3.0/2288=31, 3.0/8202=21...(12) HG3 GLN 91 + QG1 VAL 88 OK 31 62 73 70 1.6-4.5 1155/1159=32, 1.8/3147=25, 5.4/1169=24, 7.8/150=10...(7) HB3 LEU 62 + QG1 VAL 388 OK 25 99 30 83 3.1-6.2 3.1/8300=54, 3.1/2262=19, 770/2270=14, 2284/2262=13...(9) HB3 LEU 89 - QG1 VAL 88 far 3 67 5 - 3.6-5.4 HG3 GLN 91 - QG1 VAL 388 far 0 62 0 - 5.7-7.7 QG2 THR 56 - QG1 VAL 388 far 0 73 0 - 7.4-8.7 QG2 THR 56 - QG1 VAL 88 far 0 73 0 - 7.7-9.9 HB3 LEU 89 - QG1 VAL 388 far 0 67 0 - 8.7-10.5 Violated in 0 structures by 0.00 A. Peak 8198 from fc12no.peaks (1.57, 0.90, 21.81 ppm; 3.73 A): 3 out of 10 assignments used, quality = 0.86: QG ARG 66 + QG1 VAL 388 OK 54 84 65 99 1.7-4.6 2.1/3147=58, 8230/2.1=50, 2412=40, 942/945=40...(16) QB ALA 63 + QG1 VAL 388 OK 50 75 95 71 1.7-3.9 ~3151=37, 5.9/8300=22, 2.9/8205=16, 7.8/8282=11...(8) QG ARG 74 + QG1 VAL 77 OK 40 93 100 43 2.5-3.1 4.3/1004=21, 6.3/2694=12, 7.7/1007=8, ~2775=4...(6) QG ARG 74 - QG1 VAL 377 lone 7 93 75 11 2.7-4.1 7.7/2770=5, 8.4/3146=3, ~2775=2 QG ARG 66 - QG1 VAL 88 far 0 84 0 - 4.1-7.0 QB ALA 63 - QG1 VAL 88 far 0 75 0 - 4.7-6.3 HB2 LEU 96 - QG1 VAL 88 far 0 62 0 - 8.2-10.7 Violated in 0 structures by 0.00 A. Peak 8199 from fc12no.peaks (1.88, 0.90, 21.81 ppm; 4.20 A increased from 3.36 A): 2 out of 9 assignments used, quality = 0.87: QB ARG 66 + QG1 VAL 388 OK 82 91 90 100 1.8-4.2 941/945=63, 2426=59, 2.1/2412=56, ~3144=44...(17) QB ARG 66 + QG1 VAL 88 OK 27 91 30 98 3.8-5.2 ~3844=50, ~2429=50, ~8234=43, 2425/2.1=36...(15) QB ALA 61 - QG1 VAL 88 far 13 88 15 - 3.9-6.5 QB ALA 61 - QG1 VAL 388 far 0 88 0 - 6.1-7.4 HB2 LYS 80 - QG1 VAL 77 far 0 100 0 - 7.1-7.8 HG LEU 96 - QG1 VAL 88 far 0 100 0 - 7.2-10.9 HB3 PRO 109 - QG1 VAL 88 far 0 97 0 - 7.9-9.2 HB2 LYS 80 - QG1 VAL 377 far 0 100 0 - 7.9-9.2 HG LEU 96 - QG1 VAL 388 far 0 100 0 - 9.9-13.0 Violated in 0 structures by 0.00 A. Peak 8200 from fc12no.peaks (2.29, 0.90, 21.81 ppm; 3.49 A): 3 out of 10 assignments used, quality = 0.84: HB VAL 88 + QG1 VAL 88 OK 57 57 100 100 2.1-2.1 2.1=100 HG3 GLU 76 + QG1 VAL 377 OK 42 98 58 75 2.1-4.6 ~1731=26, 8159/2.1=22, 2.5/3146=19, 1.8/2754=19...(7) HG3 GLU 76 + QG1 VAL 77 OK 37 98 50 76 3.3-5.1 5.0/2763=27, 1011/1007=23, 2.5/3146=23, 1.8/2754=17...(8) HB2 LEU 89 - QG1 VAL 88 poor 13 65 20 - 3.3-5.6 HB VAL 88 - QG1 VAL 388 far 0 57 0 - 4.1-6.7 HB2 GLN 64 - QG1 VAL 388 far 0 97 0 - 5.4-8.2 HB2 GLN 64 - QG1 VAL 88 far 0 97 0 - 6.3-8.8 HG3 GLU 114 - QG1 VAL 88 far 0 75 0 - 6.9-8.7 HB2 LEU 89 - QG1 VAL 388 far 0 65 0 - 7.9-10.8 HB VAL 119 - QG1 VAL 88 far 0 75 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 8201 from fc12no.peaks (3.14, 0.90, 21.81 ppm; 4.05 A): 0 out of 6 assignments used, quality = 0.00: HD3 ARG 70 + QG1 VAL 377 far 0 76 0 - 5.7-8.0 HD3 ARG 70 + QG1 VAL 77 far 0 76 0 - 6.1-8.5 HD3 ARG 70 + QG1 VAL 388 far 0 75 0 - 7.4-11.2 HA CYS 69 + QG1 VAL 88 far 0 70 0 - 7.8-9.4 HD3 ARG 70 + QG1 VAL 88 far 0 75 0 - 8.5-11.5 HA CYS 69 + QG1 VAL 388 far 0 70 0 - 9.2-11.3 Violated in 20 structures by 1.81 A. Peak 8202 from fc12no.peaks (3.80, 0.90, 21.81 ppm; 4.06 A increased from 3.25 A): 2 out of 14 assignments used, quality = 0.96: HD3 PRO 112 + QG1 VAL 88 OK 89 99 90 100 2.8-4.5 2.3/3777=78, 2.3/3789=64, 3.0/3796=62, 3.0/3794=62...(13) HA LEU 62 + QG1 VAL 88 OK 66 86 80 96 1.6-4.6 3.9/2262=41, 3.0/8197=41, 3.9/2270=40, 1852/150=33...(13) HA ARG 66 - QG1 VAL 388 far 7 100 8 - 3.9-6.7 HA LEU 62 - QG1 VAL 388 far 4 86 5 - 4.1-6.5 HA ARG 66 - QG1 VAL 88 far 0 100 0 - 4.6-5.7 HA GLU 113 - QG1 VAL 88 far 0 100 0 - 5.5-6.9 HA LYS 80 - QG1 VAL 77 far 0 98 0 - 6.2-7.4 HA3 GLY 94 - QG1 VAL 88 far 0 96 0 - 7.4-9.6 HA GLU 113 - QG1 VAL 388 far 0 100 0 - 7.7-9.9 HA LYS 80 - QG1 VAL 377 far 0 98 0 - 7.8-9.1 HD3 PRO 112 - QG1 VAL 388 far 0 99 0 - 8.1-9.9 HA2 GLY 110 - QG1 VAL 88 far 0 82 0 - 8.4-10.2 HD3 PRO 58 - QG1 VAL 388 far 0 90 0 - 8.7-10.0 HD3 PRO 58 - QG1 VAL 88 far 0 90 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 8203 from fc12no.peaks (7.19, 0.90, 21.81 ppm; 3.80 A): 0 out of 6 assignments used, quality = 0.00: HZ PHE 47 + QG1 VAL 88 far 0 97 0 - 4.1-5.5 H LEU 86 + QG1 VAL 88 far 0 100 0 - 5.9-7.9 HZ PHE 47 + QG1 VAL 388 far 0 97 0 - 7.8-10.1 HD1 TRP 72 + QG1 VAL 77 far 0 95 0 - 9.4-10.7 H LEU 86 + QG1 VAL 388 far 0 100 0 - 9.8-11.6 H LEU 86 + QG1 VAL 77 far 0 100 0 - 9.8-11.5 Violated in 20 structures by 0.96 A. Peak 8205 from fc12no.peaks (7.73, 0.90, 21.81 ppm; 4.91 A increased from 4.14 A): 3 out of 7 assignments used, quality = 0.99: H ALA 63 + QG1 VAL 388 OK 88 99 90 99 2.5-5.2 5.1/8300=54, 897/3794=54, ~3151=53, 906/8282=52...(12) H GLU 90 + QG1 VAL 88 OK 80 94 85 100 3.8-5.1 404/4.1=64, 403/1159=63, 405/4.0=55, 406/1169=45...(14) H ALA 63 + QG1 VAL 88 OK 41 99 43 97 4.2-6.3 5.1/2270=42, 5.1/2262=42, 905/8300=40, 4.6/8197=38...(10) H HIS 51 - QG1 VAL 88 far 0 98 0 - 7.3-10.2 H ALA 117 - QG1 VAL 88 far 0 67 0 - 8.6-9.5 H GLU 90 - QG1 VAL 388 far 0 94 0 - 8.8-11.0 H HIS 51 - QG1 VAL 388 far 0 98 0 - 9.0-10.8 Violated in 0 structures by 0.00 A. Peak 8206 from fc12no.peaks (8.08, 0.90, 21.81 ppm; 4.28 A): 0 out of 3 assignments used, quality = 0.00: H LEU 84 + QG1 VAL 77 far 0 63 0 - 6.8-8.9 H LEU 84 + QG1 VAL 88 far 0 62 0 - 7.9-10.1 H LEU 84 + QG1 VAL 377 far 0 63 0 - 9.0-10.3 Violated in 20 structures by 3.17 A. Peak 8207 from fc12no.peaks (0.93, 0.28, 24.07 ppm; 3.06 A): 2 out of 10 assignments used, quality = 0.77: QG1 VAL 88 + QD2 LEU 62 OK 71 79 93 97 1.4-3.4 2270/2.1=25, 150/147=25, 2.1/3148=22, 4.0/2316=21...(21) QG1 VAL 88 + QD2 LEU 362 OK 21 79 35 74 2.6-5.1 3777/8268=23, 3796/8266=20, 3794/8264=16, 2.1/3148=14...(14) QD1 LEU 93 - QD2 LEU 62 far 0 98 0 - 6.9-8.9 HB3 LEU 96 - QD2 LEU 62 far 0 98 0 - 7.2-10.5 QD1 LEU 118 - QD2 LEU 62 far 0 99 0 - 7.6-10.5 QG2 ILE 100 - QD2 LEU 62 far 0 62 0 - 8.8-11.7 QD2 LEU 118 - QD2 LEU 62 far 0 93 0 - 8.9-11.1 QD1 LEU 93 - QD2 LEU 362 far 0 98 0 - 9.4-11.2 HB3 LEU 96 - QD2 LEU 362 far 0 98 0 - 10.0-11.4 Violated in 1 structures by 0.00 A. Peak 8208 from fc12no.peaks (1.27, 0.28, 24.07 ppm; 4.27 A increased from 3.42 A): 1 out of 7 assignments used, quality = 0.87: HG3 GLN 91 + QD2 LEU 62 OK 87 99 95 93 2.6-4.3 3216/2374=36, 5.4/2317=33, 1155/2312=30, 3215/2361=28...(13) QB ALA 116 - QD2 LEU 62 far 2 64 3 - 4.3-6.2 HG3 GLN 91 - QD2 LEU 362 far 0 99 0 - 4.8-8.3 QB ALA 116 - QD2 LEU 362 far 0 64 0 - 4.9-6.9 QG2 THR 56 - QD2 LEU 62 far 0 97 0 - 5.6-8.6 QG2 THR 56 - QD2 LEU 362 far 0 97 0 - 6.3-8.5 Violated in 3 structures by 0.03 A. Peak 8209 from fc12no.peaks (1.88, 0.28, 24.07 ppm; 3.62 A): 1 out of 7 assignments used, quality = 0.23: QB ALA 61 + QD2 LEU 62 OK 23 86 28 98 1.7-5.5 8145/8215=48, 2.9/8217=43, 8146/8216=43, 1670/4.4=35...(18) QB ARG 66 - QD2 LEU 362 poor 18 92 20 - 2.9-6.8 QB ARG 66 - QD2 LEU 62 far 14 92 15 - 3.3-6.4 QB ALA 61 - QD2 LEU 362 far 0 86 0 - 4.3-6.5 HG LEU 96 - QD2 LEU 62 far 0 100 0 - 4.7-10.3 HG LEU 96 - QD2 LEU 362 far 0 100 0 - 7.9-11.0 HB3 PRO 109 - QD2 LEU 62 far 0 96 0 - 8.3-10.1 Violated in 16 structures by 1.28 A. Peak 8210 from fc12no.peaks (2.11, 0.28, 24.07 ppm; 4.16 A increased from 3.51 A): 3 out of 16 assignments used, quality = 0.99: HB2 PRO 112 + QD2 LEU 62 OK 92 96 95 100 1.8-4.3 3752=94, 3792/2.1=74, 1.8/3751=72, 2.3/3746=66...(20) QB GLN 59 + QD2 LEU 362 OK 72 100 73 100 1.6-5.1 2.5/8211=68, 2.5/2195=32, 2.5/2267=32, ~2276=31...(26) QB GLN 59 + QD2 LEU 62 OK 48 100 50 97 3.2-6.4 6.5/8217=24, 2.5/2195=23, 2214/4.4=22, ~2196=21...(25) HB2 PRO 112 - QD2 LEU 362 far 0 96 0 - 4.5-5.8 HB2 GLU 60 - QD2 LEU 62 far 0 86 0 - 5.2-9.1 HB2 GLU 60 - QD2 LEU 362 far 0 86 0 - 5.3-8.3 QB GLU 67 - QD2 LEU 362 far 0 92 0 - 5.7-9.4 QB GLU 67 - QD2 LEU 62 far 0 92 0 - 6.6-9.6 QB GLU 85 - QD2 LEU 62 far 0 91 0 - 7.6-10.5 HG2 PRO 109 - QD2 LEU 62 far 0 100 0 - 7.8-10.7 QB GLU 114 - QD2 LEU 62 far 0 99 0 - 7.9-9.7 QB GLU 85 - QD2 LEU 362 far 0 91 0 - 8.5-11.8 HG3 PRO 97 - QD2 LEU 62 far 0 98 0 - 9.4-13.1 QB GLN 105 - QD2 LEU 62 far 0 93 0 - 9.5-13.3 QB GLU 114 - QD2 LEU 362 far 0 99 0 - 9.6-11.1 HB2 LEU 118 - QD2 LEU 62 far 0 93 0 - 9.6-12.2 Violated in 0 structures by 0.00 A. Peak 8211 from fc12no.peaks (2.46, 0.28, 24.07 ppm; 4.08 A): 1 out of 8 assignments used, quality = 0.30: HG3 GLN 59 + QD2 LEU 362 OK 30 99 33 93 1.9-6.0 2207/2.1=36, ~2276=35, 880/4.8=30, ~2208=27...(11) HG2 GLU 113 - QD2 LEU 62 far 0 96 0 - 4.3-7.2 HG3 GLN 59 - QD2 LEU 62 far 0 99 0 - 4.9-6.5 HG3 GLN 64 - QD2 LEU 362 far 0 64 0 - 5.9-9.0 HG2 GLU 113 - QD2 LEU 362 far 0 96 0 - 6.3-8.6 HG3 GLN 64 - QD2 LEU 62 far 0 64 0 - 6.3-8.6 QB GLU 90 - QD2 LEU 62 far 0 89 0 - 6.4-8.1 QB GLU 90 - QD2 LEU 362 far 0 89 0 - 8.5-11.1 Violated in 11 structures by 0.62 A. Peak 8212 from fc12no.peaks (3.02, 0.28, 24.07 ppm; 4.03 A): 1 out of 6 assignments used, quality = 0.58: HB3 PHE 92 + QD2 LEU 62 OK 58 64 90 100 1.5-4.4 2.4/147=72, 1.8/3238=44, 3.0/3228=43, 4.0/2317=40...(17) HD3 ARG 66 - QD2 LEU 362 far 12 92 13 - 3.2-8.0 HB3 PHE 92 - QD2 LEU 362 far 0 64 0 - 4.2-7.4 HD3 ARG 66 - QD2 LEU 62 far 0 92 0 - 4.6-9.3 HB3 PHE 47 - QD2 LEU 62 far 0 96 0 - 8.9-10.7 HB3 PHE 47 - QD2 LEU 362 far 0 96 0 - 9.8-13.7 Violated in 2 structures by 0.03 A. Peak 8213 from fc12no.peaks (3.83, 0.28, 24.07 ppm; 3.45 A): 0 out of 13 assignments used, quality = 0.00: HD3 PRO 112 + QD2 LEU 62 far 0 81 0 - 3.8-6.2 HA GLU 113 + QD2 LEU 62 far 0 62 0 - 4.7-7.3 HA ARG 66 + QD2 LEU 62 far 0 67 0 - 4.8-7.6 HA ARG 66 + QD2 LEU 362 far 0 67 0 - 4.8-9.3 HA GLU 113 + QD2 LEU 362 far 0 62 0 - 6.3-7.9 HA ARG 48 + QD2 LEU 62 far 0 98 0 - 6.6-8.5 HD3 PRO 58 + QD2 LEU 362 far 0 96 0 - 6.6-8.7 HD3 PRO 58 + QD2 LEU 62 far 0 96 0 - 6.9-9.6 HD3 PRO 112 + QD2 LEU 362 far 0 81 0 - 7.1-8.3 HD2 PRO 97 + QD2 LEU 62 far 0 98 0 - 7.5-11.3 HA2 GLY 110 + QD2 LEU 62 far 0 98 0 - 8.0-11.6 HA ARG 48 + QD2 LEU 362 far 0 98 0 - 8.7-11.9 HD2 PRO 97 + QD2 LEU 362 far 0 98 0 - 9.9-11.6 Violated in 20 structures by 0.74 A. Peak 8217 from fc12no.peaks (7.80, 0.28, 24.07 ppm; 4.39 A): 1 out of 6 assignments used, quality = 0.26: H ALA 61 + QD2 LEU 62 OK 26 95 28 99 2.1-6.9 2.9/8209=78, 177/4.4=60, 178/5.1=41, 6.7=28...(14) H ALA 61 - QD2 LEU 362 far 9 95 10 - 3.7-6.8 H GLY 94 - QD2 LEU 62 far 5 67 8 - 4.1-7.2 H GLU 114 - QD2 LEU 62 far 0 62 0 - 6.2-8.4 H GLY 94 - QD2 LEU 362 far 0 67 0 - 8.1-10.0 H GLU 114 - QD2 LEU 362 far 0 62 0 - 8.7-10.0 Violated in 16 structures by 1.26 A. Peak 8219 from fc12no.peaks (8.88, 0.28, 24.07 ppm; 4.53 A): 0 out of 0 assignments used, quality = 0.00: Peak 8224 from fc12no.peaks (1.82, 0.99, 24.39 ppm; 3.83 A): 2 out of 12 assignments used, quality = 0.98: HG LEU 87 + QD2 LEU 87 OK 90 90 100 100 2.1-2.1 2.1=100 HG LEU 87 + QD2 LEU 387 OK 79 90 100 88 1.6-3.4 3127=37, 3125/8280=29, 2.1/3109=25, ~3127=18...(11) HG LEU 84 - QD2 LEU 87 far 5 99 5 - 3.5-6.2 HG LEU 86 - QD2 LEU 87 far 0 85 0 - 5.8-6.5 HG LEU 84 - QD2 LEU 387 far 0 99 0 - 5.9-7.9 HG3 PRO 112 - QD2 LEU 87 far 0 99 0 - 6.2-8.7 HG2 GLN 91 - QD2 LEU 87 far 0 92 0 - 6.2-8.4 HG2 GLN 91 - QD2 LEU 387 far 0 92 0 - 6.3-8.3 HG LEU 86 - QD2 LEU 387 far 0 85 0 - 6.8-8.1 HB3 ARG 74 - QD2 LEU 387 far 0 66 0 - 7.3-9.0 HG3 PRO 112 - QD2 LEU 387 far 0 99 0 - 7.3-10.0 HB3 ARG 74 - QD2 LEU 87 far 0 66 0 - 7.3-9.2 Violated in 0 structures by 0.00 A. Peak 8225 from fc12no.peaks (2.36, 0.99, 24.39 ppm; 4.56 A): 0 out of 6 assignments used, quality = 0.00: HG2 GLU 67 + QD2 LEU 387 far 0 96 0 - 5.6-6.9 HG2 GLU 85 + QD2 LEU 87 far 0 66 0 - 6.6-8.0 HG2 GLU 67 + QD2 LEU 87 far 0 96 0 - 7.4-8.9 HG2 GLU 76 + QD2 LEU 87 far 0 74 0 - 8.3-11.6 HG2 GLU 85 + QD2 LEU 387 far 0 66 0 - 8.5-9.9 HG2 GLU 76 + QD2 LEU 387 far 0 74 0 - 9.0-11.9 Violated in 20 structures by 1.19 A. Peak 8226 from fc12no.peaks (3.79, 0.99, 24.39 ppm; 4.15 A): 2 out of 8 assignments used, quality = 0.81: HA ARG 66 + QD2 LEU 387 OK 64 98 100 65 1.8-3.8 3.6/956=46, ~2427=13, ~2413=7, 5.3/2463=7...(6) HA ARG 66 + QD2 LEU 87 OK 48 98 98 50 2.3-4.2 8273/2.1=26, 3844/6.6=24, ~2427=6, ~2413=3 HA LEU 62 - QD2 LEU 87 far 0 94 0 - 6.3-9.0 HA LYS 80 - QD2 LEU 87 far 0 99 0 - 6.5-7.6 HA LEU 62 - QD2 LEU 387 far 0 94 0 - 6.7-8.9 HD3 PRO 112 - QD2 LEU 87 far 0 93 0 - 7.4-9.4 HA LYS 80 - QD2 LEU 387 far 0 99 0 - 8.1-9.3 HD3 PRO 112 - QD2 LEU 387 far 0 93 0 - 8.7-10.3 Violated in 0 structures by 0.00 A. Peak 8230 from fc12no.peaks (1.58, 1.11, 24.39 ppm; 3.75 A): 2 out of 8 assignments used, quality = 0.94: QG ARG 66 + QG2 VAL 388 OK 91 93 100 97 1.7-3.5 2.1/3145=47, 2412/2.1=41, 2411=40, ~3147=34...(14) QG ARG 66 + QG2 VAL 88 OK 33 93 40 90 2.1-5.1 3.4/2429=57, 2.1/3145=35, 2411=26, 942/944=24...(9) QB ALA 63 - QG2 VAL 388 far 9 63 15 - 2.9-5.5 QB ALA 63 - QG2 VAL 88 far 0 63 0 - 4.5-5.7 QG ARG 74 - QG2 VAL 88 far 0 98 0 - 9.8-11.1 QG ARG 74 - QG2 VAL 388 far 0 98 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 8231 from fc12no.peaks (1.84, 1.11, 24.39 ppm; 3.36 A): 2 out of 10 assignments used, quality = 0.85: QB ARG 66 + QG2 VAL 388 OK 68 71 100 95 1.5-2.3 2.1/3144=50, 3147/2.1=41, 2425=26, ~2412=23...(12) QB ARG 66 + QG2 VAL 88 OK 53 71 90 83 1.7-3.8 2.5/2429=58, 2425=24, 3.3/944=22, 2.1/2411=18...(6) HG3 PRO 112 - QG2 VAL 88 far 9 93 10 - 2.9-5.9 HG2 GLN 91 - QG2 VAL 88 poor 9 100 30 29 3.0-5.2 3147/2.1=17, ~8197=8, 3222/2429=5, 3222/8234=2 HG LEU 87 - QG2 VAL 88 far 5 65 8 - 2.7-5.1 HG LEU 87 - QG2 VAL 388 far 0 65 0 - 3.9-6.4 HG3 PRO 112 - QG2 VAL 388 far 0 93 0 - 5.1-7.8 HG2 GLN 91 - QG2 VAL 388 far 0 100 0 - 5.2-6.9 HG LEU 84 - QG2 VAL 388 far 0 89 0 - 7.1-10.2 HG LEU 84 - QG2 VAL 88 far 0 89 0 - 7.3-8.9 Violated in 0 structures by 0.00 A. Peak 8232 from fc12no.peaks (2.53, 1.11, 24.39 ppm; 3.71 A): 0 out of 4 assignments used, quality = 0.00: HG2 PRO 112 + QG2 VAL 88 far 0 100 0 - 4.1-5.9 HB3 CYS 69 + QG2 VAL 88 far 0 71 0 - 4.7-5.7 HG2 PRO 112 + QG2 VAL 388 far 0 100 0 - 5.5-7.5 HB3 CYS 69 + QG2 VAL 388 far 0 71 0 - 6.3-7.6 Violated in 20 structures by 0.66 A. Peak 8233 from fc12no.peaks (3.13, 1.11, 24.39 ppm; 4.11 A): 0 out of 4 assignments used, quality = 0.00: HB2 PHE 92 + QG2 VAL 88 far 5 65 8 - 3.9-6.2 HB2 PHE 92 + QG2 VAL 388 far 0 65 0 - 5.9-7.9 HA CYS 69 + QG2 VAL 88 far 0 95 0 - 6.1-7.7 HA CYS 69 + QG2 VAL 388 far 0 95 0 - 8.0-9.1 Violated in 19 structures by 0.98 A. Peak 8234 from fc12no.peaks (3.79, 1.11, 24.39 ppm; 3.40 A increased from 3.02 A): 1 out of 11 assignments used, quality = 0.96: HA ARG 66 + QG2 VAL 88 OK 96 99 98 100 2.0-3.4 2429=99, 2.5/3145=27, 3.0/944=24, 2546/2561=18...(13) HA ARG 66 - QG2 VAL 388 far 17 99 18 - 2.3-4.6 HA LEU 62 - QG2 VAL 88 poor 15 96 30 52 2.5-4.9 8202/2.1=21, 3.9/3148=19, ~8197=15, ~886=10 HA LEU 62 - QG2 VAL 388 far 0 96 0 - 4.2-6.3 HD3 PRO 112 - QG2 VAL 88 far 0 95 0 - 4.5-6.2 HD3 PRO 112 - QG2 VAL 388 far 0 95 0 - 7.0-8.6 HA GLU 113 - QG2 VAL 88 far 0 100 0 - 7.1-9.0 HA GLU 113 - QG2 VAL 388 far 0 100 0 - 8.3-9.7 HA3 GLY 94 - QG2 VAL 88 far 0 100 0 - 9.6-10.9 HA LYS 80 - QG2 VAL 88 far 0 100 0 - 9.9-11.6 HA2 GLY 110 - QG2 VAL 88 far 0 68 0 - 9.9-11.7 Violated in 2 structures by 0.01 A. Peak 8235 from fc12no.peaks (8.61, 1.11, 24.39 ppm; 3.68 A): 0 out of 7 assignments used, quality = 0.00: H LEU 65 + QG2 VAL 88 far 0 78 0 - 4.3-5.4 H CYS 69 + QG2 VAL 88 far 0 87 0 - 4.3-6.1 H LEU 65 + QG2 VAL 388 far 0 78 0 - 5.0-6.5 H CYS 69 + QG2 VAL 388 far 0 87 0 - 6.2-7.1 H GLU 60 + QG2 VAL 388 far 0 63 0 - 7.9-9.6 H GLU 60 + QG2 VAL 88 far 0 63 0 - 8.2-9.5 HE ARG 44 + QG2 VAL 88 far 0 68 0 - 8.9-11.0 Violated in 20 structures by 0.67 A. Peak 8236 from fc12no.peaks (7.32, 1.11, 24.39 ppm; 3.66 A): 0 out of 2 assignments used, quality = 0.00: H TRP 72 + QG2 VAL 88 far 0 81 0 - 8.4-9.8 H TRP 72 + QG2 VAL 388 far 0 81 0 - 9.6-10.7 Violated in 20 structures by 4.95 A. Peak 8237 from fc12no.peaks (7.22, 1.11, 24.39 ppm; 3.59 A): 0 out of 2 assignments used, quality = 0.00: QD PHE 47 + QG2 VAL 88 far 0 81 0 - 4.3-5.3 QD PHE 47 + QG2 VAL 388 far 0 81 0 - 6.4-7.2 Violated in 20 structures by 1.24 A. Peak 8238 from fc12no.peaks (0.54, 1.09, 24.72 ppm; 4.15 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 96 + QG1 VAL 119 OK 100 100 100 100 1.5-1.8 3319=100, 2.1/3949=90, 2.1/3952=87, 1754/2.1=79...(14) QD1 LEU 96 - QG1 VAL 419 far 0 100 0 - 8.1-9.4 Violated in 0 structures by 0.00 A. Peak 8239 from fc12no.peaks (7.84, 1.09, 24.72 ppm; 4.58 A increased from 4.07 A): 1 out of 2 assignments used, quality = 0.86: H LEU 118 + QG1 VAL 119 OK 86 99 88 100 3.1-4.9 531/3969=90, 8191/2.1=53, 3916/6.2=37, 6.3/3958=36...(12) H GLU 114 - QG1 VAL 119 far 0 96 0 - 6.5-8.5 Violated in 2 structures by 0.05 A. Peak 8240 from fc12no.peaks (6.51, 1.09, 24.72 ppm; 5.50 A increased from 4.43 A): 2 out of 2 assignments used, quality = 0.68: QE TYR 52 + QG1 VAL 119 OK 50 65 88 87 4.0-5.8 240/3949=59, ~250=42, 238/2.1=27, 230/2133=21 QE TYR 52 + QG1 VAL 419 OK 36 65 80 68 4.4-6.2 238/2.1=37, ~250=25, 3346/1744=10, 230/2133=9...(7) Violated in 0 structures by 0.00 A. Peak 8241 from fc12no.peaks (6.78, 3.81, 50.28 ppm; 4.12 A): 0 out of 0 assignments used, quality = 0.00: Peak 8242 from fc12no.peaks (0.93, 3.81, 50.28 ppm; 4.27 A): 0 out of 6 assignments used, quality = 0.00: HB3 LEU 96 + HD3 PRO 358 far 0 97 0 - 5.8-7.4 QD2 LEU 118 + HD3 PRO 358 far 0 90 0 - 6.8-7.9 QD1 LEU 118 + HD3 PRO 358 far 0 100 0 - 7.0-8.2 HB3 LEU 96 + HD3 PRO 58 far 0 97 0 - 8.1-10.3 QG1 VAL 88 + HD3 PRO 358 far 0 73 0 - 8.7-10.0 QG1 VAL 88 + HD3 PRO 58 far 0 73 0 - 9.8-11.4 Violated in 20 structures by 1.49 A. Peak 8243 from fc12no.peaks (2.23, 2.72, 41.55 ppm; 4.00 A): 0 out of 1 assignment used, quality = 0.00: HG3 GLU 113 + HB3 ASP 120 far 0 100 0 - 9.5-14.0 Violated in 20 structures by 8.83 A. Peak 8244 from fc12no.peaks (2.23, 2.80, 41.55 ppm; 4.14 A): 0 out of 1 assignment used, quality = 0.00: HG3 GLU 113 + HB2 ASP 120 far 0 100 0 - 8.8-12.9 Violated in 20 structures by 7.84 A. Peak 8245 from fc12no.peaks (8.35, 2.80, 41.55 ppm; 4.44 A): 0 out of 0 assignments used, quality = 0.00: Peak 8246 from fc12no.peaks (8.37, 2.72, 41.55 ppm; 4.53 A): 1 out of 1 assignment used, quality = 0.68: H ASP 120 + HB3 ASP 120 OK 68 68 100 100 2.1-3.4 4.0=100 Violated in 0 structures by 0.00 A. Peak 8247 from fc12no.peaks (0.83, 1.76, 41.15 ppm; 4.17 A): 0 out of 3 assignments used, quality = 0.00: QD1 LEU 89 + QB LEU 84 far 0 89 0 - 5.0-7.4 Violated in 20 structures by 1.43 A. Peak 8249 from fc12no.peaks (7.98, 1.76, 41.15 ppm; 4.47 A): 1 out of 4 assignments used, quality = 0.75: H ARG 70 + QB LEU 384 OK 75 89 98 87 3.4-4.6 196/3008=42, 222/285=37, 3.3/2581=32, 990/2.3=22...(8) H ARG 70 - QB LEU 84 far 0 89 0 - 6.3-8.9 H LEU 73 - QB LEU 384 far 0 95 0 - 6.4-7.8 H LEU 73 - QB LEU 84 far 0 95 0 - 7.1-9.5 Violated in 2 structures by 0.01 A. Peak 8250 from fc12no.peaks (0.54, 2.22, 37.66 ppm; 4.24 A): 0 out of 1 assignment used, quality = 0.00: QD1 LEU 96 + HG3 GLU 113 far 0 100 0 - 8.0-9.7 Violated in 20 structures by 4.87 A. Peak 8251 from fc12no.peaks (0.54, 2.46, 37.66 ppm; 4.55 A): 0 out of 1 assignment used, quality = 0.00: QD1 LEU 96 + HG2 GLU 113 far 0 100 0 - 7.2-9.4 Violated in 20 structures by 4.42 A. Peak 8254 from fc12no.peaks (6.93, 2.08, 33.13 ppm; 4.70 A increased from 3.76 A): 3 out of 6 assignments used, quality = 0.93: HE22 GLN 59 + HB3 PRO 58 OK 84 89 95 100 3.2-4.7 866/3.0=60, 856/8257=55, ~843=50, ~846=43...(14) HE22 GLN 59 + HB3 PRO 358 OK 36 89 60 68 2.6-6.1 1.7/848=19, 8260/1.8=18, 854=14, 164/2176=13...(8) QD PHE 92 + HB3 PRO 358 OK 32 94 35 96 4.1-8.7 ~110=52, ~157=50, ~156=36, 2.2/2175=21...(14) QD PHE 92 - HB3 PRO 58 far 0 94 0 - 5.8-7.3 H LEU 96 - HB3 PRO 58 far 0 97 0 - 5.9-7.9 H LEU 96 - HB3 PRO 358 far 0 97 0 - 7.0-9.8 Violated in 0 structures by 0.00 A. Peak 8255 from fc12no.peaks (2.24, 2.08, 33.13 ppm; 3.89 A): 2 out of 7 assignments used, quality = 0.95: HG2 PRO 58 + HB3 PRO 58 OK 79 79 100 100 2.3-3.0 2.3=100 HG2 PRO 58 + HB3 PRO 358 OK 78 79 100 98 1.5-3.7 122/1.8=35, 2.3/121=34, 2159/2.3=24, ~121=22...(24) HB VAL 119 - HB3 PRO 358 far 0 57 0 - 4.8-7.6 HB VAL 119 - HB3 PRO 58 far 0 57 0 - 5.2-8.5 QG GLU 54 - HB3 PRO 58 far 0 72 0 - 7.2-10.9 QG GLU 54 - HB3 PRO 358 far 0 72 0 - 8.5-12.0 HG3 GLU 113 - HB3 PRO 358 far 0 85 0 - 8.7-12.0 Violated in 0 structures by 0.00 A. Peak 8256 from fc12no.peaks (2.35, 2.08, 33.13 ppm; 4.04 A): 0 out of 8 assignments used, quality = 0.00: HG3 GLU 60 + HB3 PRO 58 far 0 96 0 - 6.6-9.6 QG GLU 99 + HB3 PRO 58 far 0 97 0 - 6.7-11.0 HG3 GLU 60 + HB3 PRO 358 far 0 96 0 - 7.2-12.5 HG2 GLN 101 + HB3 PRO 58 far 0 57 0 - 7.3-10.3 HB VAL 88 + HB3 PRO 358 far 0 75 0 - 8.7-13.6 HG2 GLN 101 + HB3 PRO 358 far 0 57 0 - 8.7-11.5 QG GLU 99 + HB3 PRO 358 far 0 97 0 - 8.7-10.4 HB VAL 88 + HB3 PRO 58 far 0 75 0 - 9.1-13.6 Violated in 20 structures by 2.45 A. Peak 8258 from fc12no.peaks (0.95, 2.08, 33.13 ppm; 4.15 A): 0 out of 4 assignments used, quality = 0.00: HG LEU 65 + HB3 PRO 58 far 0 68 0 - 8.6-12.1 HG LEU 65 + HB3 PRO 358 far 0 68 0 - 9.0-13.4 QD1 LEU 118 + HB3 PRO 358 far 0 77 0 - 9.3-11.2 QD1 LEU 118 + HB3 PRO 58 far 0 77 0 - 9.5-11.4 Violated in 20 structures by 4.00 A. Peak 8260 from fc12no.peaks (6.92, 2.39, 33.13 ppm; 5.04 A increased from 4.03 A): 4 out of 8 assignments used, quality = 0.99: HE22 GLN 59 + HB2 PRO 58 OK 96 99 98 100 3.1-4.9 866/3.0=73, 856/8262=65, ~843=57, ~846=50...(12) HE22 GLN 59 + HB2 PRO 358 OK 58 99 85 69 3.0-6.1 866/2134=21, 8254/1.8=20, 164/2172=17, ~848=16...(7) HZ PHE 92 + HB2 PRO 58 OK 42 60 73 96 2.8-5.7 168=60, 116/2.3=52, 2.2/2170=40, ~2175=34...(10) HZ PHE 92 + HB2 PRO 358 OK 21 60 35 99 3.2-6.6 ~110=59, ~157=57, 169/2.3=56, 2.2/156=53...(15) H LEU 96 - HB2 PRO 58 far 0 93 0 - 5.4-7.1 QD PHE 92 - HB2 PRO 358 far 0 100 0 - 5.8-8.5 QD PHE 92 - HB2 PRO 58 far 0 100 0 - 5.8-7.5 H LEU 96 - HB2 PRO 358 far 0 93 0 - 7.6-10.1 Violated in 0 structures by 0.00 A. Peak 8261 from fc12no.peaks (2.23, 2.39, 33.13 ppm; 4.53 A): 2 out of 4 assignments used, quality = 0.90: HG2 PRO 58 + HB2 PRO 58 OK 68 68 100 100 2.3-3.0 2.3=100 HG2 PRO 58 + HB2 PRO 358 OK 68 68 100 100 1.4-2.7 8255/1.8=45, 2.3/121=41, ~121=29, 2.3/2134=29...(26) QG GLU 54 - HB2 PRO 58 far 0 60 0 - 7.1-10.0 QG GLU 54 - HB2 PRO 358 far 0 60 0 - 8.9-11.3 Violated in 0 structures by 0.00 A. Peak 8263 from fc12no.peaks (1.05, 2.39, 33.13 ppm; 4.09 A): 0 out of 0 assignments used, quality = 0.00: Peak 8272 from fc12no.peaks (1.76, 0.73, 27.63 ppm; 3.91 A): 3 out of 16 assignments used, quality = 0.76: QB LEU 84 + QD1 LEU 87 OK 48 97 50 100 2.7-5.2 2.5/3123=62, 3114/2.1=48, ~3124=37, ~3128=33...(23) HG2 ARG 70 + QD1 LEU 387 OK 42 83 63 81 1.4-5.8 2574=26, 3114/2.1=23, 1.8/2572=20, 2.5/2573=18...(12) HG2 ARG 70 + QD1 LEU 87 OK 20 83 33 74 2.7-7.1 1782/8271=26, 4.9/990=17, 2.5/2573=14, 2574=12...(13) QB LEU 84 - QD1 LEU 387 far 17 97 18 - 3.6-7.1 QE MET 83 - QD1 LEU 87 far 5 96 5 - 3.6-6.8 HB2 LEU 86 - QD1 LEU 87 far 0 99 0 - 4.7-6.6 QE MET 83 - QD1 LEU 387 far 0 96 0 - 6.3-8.2 QD LYS 80 - QD1 LEU 87 far 0 76 0 - 7.5-10.6 QB ARG 48 - QD1 LEU 87 far 0 83 0 - 7.7-9.8 HB2 LEU 62 - QD1 LEU 87 far 0 95 0 - 7.8-11.3 HB2 LEU 62 - QD1 LEU 387 far 0 95 0 - 7.8-12.0 QD LYS 80 - QD1 LEU 387 far 0 76 0 - 8.5-11.3 HG2 ARG 78 - QD1 LEU 87 far 0 99 0 - 9.2-12.0 HB2 LEU 86 - QD1 LEU 387 far 0 99 0 - 9.2-11.2 Violated in 4 structures by 0.04 A. Peak 8273 from fc12no.peaks (3.79, 0.73, 27.63 ppm; 4.31 A): 2 out of 10 assignments used, quality = 0.82: HA LEU 84 + QD1 LEU 87 OK 69 69 100 100 1.4-4.2 3128/2.1=53, 3124/2.1=49, 3131/3.1=46, 3.0/3097=42...(22) HA ARG 66 + QD1 LEU 87 OK 44 94 55 85 1.7-5.6 8226/2.1=33, 2541/2560=29, 2431=27, 3844/6.6=26...(10) HA ARG 66 - QD1 LEU 387 far 16 94 18 - 4.1-5.9 HA LEU 84 - QD1 LEU 387 far 10 69 15 - 4.2-6.9 HA LYS 80 - QD1 LEU 87 far 0 99 0 - 5.1-8.8 HA LEU 62 - QD1 LEU 87 far 0 98 0 - 6.5-10.0 HD3 PRO 112 - QD1 LEU 87 far 0 85 0 - 7.1-9.3 HA LYS 80 - QD1 LEU 387 far 0 99 0 - 7.6-9.9 HA LEU 62 - QD1 LEU 387 far 0 98 0 - 8.0-10.7 HD3 PRO 112 - QD1 LEU 387 far 0 85 0 - 9.4-12.7 Violated in 0 structures by 0.00 A. Peak 8274 from fc12no.peaks (7.15, 0.73, 27.63 ppm; 4.44 A): 0 out of 3 assignments used, quality = 0.00: HZ PHE 47 + QD1 LEU 87 far 0 66 0 - 5.0-6.5 HD1 TRP 72 + QD1 LEU 87 far 0 74 0 - 6.6-7.7 HZ PHE 47 + QD1 LEU 387 far 0 66 0 - 8.5-10.4 Violated in 20 structures by 1.05 A. Peak 8275 from fc12no.peaks (0.94, 2.51, 26.90 ppm; 4.81 A increased from 3.85 A): 1 out of 2 assignments used, quality = 0.74: ?HB3 LEU 73 + HB3 CYS 69 OK 74 100 88 85 4.1-6.2 991/2544=68, 1933/2560=38, 1904/6.0=24 Violated in 3 structures by 0.15 A. Peak 8276 from fc12no.peaks (0.94, 2.60, 26.90 ppm; 3.87 A): 0 out of 2 assignments used, quality = 0.00: Violated in 20 structures by 2.00 A. Peak 8277 from fc12no.peaks (0.79, 0.27, 26.98 ppm; 2.78 A): 2 out of 6 assignments used, quality = 0.98: HG LEU 73 + QD1 LEU 73 OK 97 97 100 100 2.1-2.1 2.1=100 ?HB3 LEU 73 + QD1 LEU 73 OK 30 93 45 72 2.1-3.2 1931/2.1=30, 754/1928=27, 236/4.1=17, 1901/3.1=15...(7) HG LEU 73 - QD1 LEU 373 far 12 97 13 - 2.3-4.4 QD1 LEU 89 - QD1 LEU 73 far 0 63 0 - 8.7-10.3 QD1 LEU 89 - QD1 LEU 373 far 0 63 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 8279 from fc12no.peaks (3.79, 0.27, 26.98 ppm; 4.91 A increased from 4.14 A): 1 out of 6 assignments used, quality = 0.54: HA LEU 84 + QD1 LEU 73 OK 54 66 83 100 4.0-5.5 3.0/1081=46, 2940=42, ~1082=42, 3123/3115=36...(17) HA LYS 80 - QD1 LEU 73 far 17 97 18 - 4.6-7.2 HA LEU 84 - QD1 LEU 373 far 7 66 10 - 4.7-6.3 HA ARG 66 - QD1 LEU 73 far 0 91 0 - 5.7-7.6 HA LYS 80 - QD1 LEU 373 far 0 97 0 - 5.8-7.2 HA ARG 66 - QD1 LEU 373 far 0 91 0 - 6.1-7.5 Violated in 3 structures by 0.08 A. Peak 8281 from fc12no.peaks (0.28, 0.75, 26.34 ppm; 4.14 A): 2 out of 7 assignments used, quality = 1.00: QD2 LEU 62 + QD1 LEU 65 OK 99 99 100 100 1.4-3.6 2261=55, 2374/2.1=54, 2375/2.1=51, 8215/8289=43...(26) QD2 LEU 62 + QD1 LEU 365 OK 61 99 73 85 1.8-5.7 2261=35, 2374/2.1=24, 948/946=15, 2.1/2280=15...(13) QD1 LEU 73 - QD1 LEU 65 far 0 100 0 - 6.7-9.3 QD1 LEU 73 - QD1 LEU 365 far 0 100 0 - 7.6-9.5 HB3 ARG 44 - QD1 LEU 65 far 0 92 0 - 8.3-10.2 Violated in 0 structures by 0.00 A. Peak 8283 from fc12no.peaks (1.58, 0.75, 26.34 ppm; 4.39 A increased from 4.13 A): 1 out of 7 assignments used, quality = 0.92: QG ARG 66 + QD1 LEU 65 OK 92 99 93 100 2.0-4.2 2.5/8286=73, 942/946=56, ~2360=46, 2412/8282=45...(17) QB ALA 95 - QD1 LEU 65 poor 14 63 23 - 3.7-5.5 QG ARG 66 - QD1 LEU 365 lone 4 99 48 8 3.7-5.8 2.1/2427=6, 2413=2 QB ALA 95 - QD1 LEU 365 far 0 63 0 - 6.4-7.1 QB ALA 43 - QD1 LEU 65 far 0 71 0 - 7.4-8.4 Violated in 4 structures by 0.08 A. Peak 8285 from fc12no.peaks (3.03, 0.75, 26.34 ppm; 4.13 A): 2 out of 5 assignments used, quality = 0.53: HB3 PHE 92 + QD1 LEU 65 OK 39 71 55 99 2.2-6.4 3.0/2394=73, 3233=66, 4.0/2401=42, 8212/2361=32...(11) HD3 ARG 66 + QD1 LEU 65 OK 24 96 25 99 3.2-6.2 1.8/8286=76, 2.5/8283=59, ~2360=49, 2439/946=35...(14) HD3 ARG 66 - QD1 LEU 365 far 12 96 13 - 4.0-7.2 HB3 PHE 92 - QD1 LEU 365 far 0 71 0 - 5.3-7.5 HB3 PHE 47 - QD1 LEU 65 far 0 98 0 - 6.5-7.5 Violated in 2 structures by 0.01 A. Peak 8286 from fc12no.peaks (3.11, 0.75, 26.34 ppm; 4.16 A): 1 out of 6 assignments used, quality = 0.33: HD2 ARG 66 + QD1 LEU 65 OK 33 76 45 97 2.5-6.3 2.5/8283=59, ~8295=30, 1.8/8285=29, 2441/946=28...(12) HB2 PHE 92 - QD1 LEU 65 far 15 97 15 - 3.3-5.7 HD2 ARG 66 - QD1 LEU 365 far 4 76 5 - 4.0-8.2 HB2 PHE 92 - QD1 LEU 365 far 0 97 0 - 5.2-7.9 HA CYS 69 - QD1 LEU 65 far 0 100 0 - 6.2-7.8 HA CYS 69 - QD1 LEU 365 far 0 100 0 - 9.5-11.6 Violated in 14 structures by 0.70 A. Peak 8287 from fc12no.peaks (3.92, 0.75, 26.34 ppm; 4.12 A increased from 3.47 A): 1 out of 7 assignments used, quality = 0.99: HA LEU 65 + QD1 LEU 65 OK 99 99 100 100 3.0-4.1 4.0=100 HA LEU 89 - QD1 LEU 65 far 2 97 3 - 4.0-7.8 HA LEU 89 - QD1 LEU 365 far 0 97 0 - 5.6-7.9 HA LEU 65 - QD1 LEU 365 far 0 99 0 - 7.6-9.4 HA ALA 116 - QD1 LEU 365 far 0 100 0 - 8.8-10.7 HA ALA 116 - QD1 LEU 65 far 0 100 0 - 8.9-10.9 HA ALA 115 - QD1 LEU 65 far 0 96 0 - 9.1-11.8 Violated in 1 structures by 0.00 A. Peak 8288 from fc12no.peaks (4.01, 0.75, 26.34 ppm; 3.52 A): 1 out of 7 assignments used, quality = 0.24: HA PHE 92 + QD1 LEU 65 OK 24 89 28 99 2.2-5.1 3230=89, 3.0/3233=42, 3.0/2401=36, 3229/2.1=32...(14) HA GLU 90 - QD1 LEU 65 far 0 63 0 - 5.6-9.1 HA PHE 92 - QD1 LEU 365 far 0 89 0 - 6.8-8.0 HB3 SER 111 - QD1 LEU 65 far 0 90 0 - 8.2-12.1 HA ARG 46 - QD1 LEU 65 far 0 60 0 - 8.5-10.1 HB3 SER 111 - QD1 LEU 365 far 0 90 0 - 9.0-11.3 HA GLU 90 - QD1 LEU 365 far 0 63 0 - 9.2-11.1 Violated in 14 structures by 0.64 A. Peak 8290 from fc12no.peaks (9.12, 0.75, 26.34 ppm; 4.28 A): 0 out of 0 assignments used, quality = 0.00: Peak 8291 from fc12no.peaks (8.08, 0.75, 26.34 ppm; 4.71 A): 0 out of 0 assignments used, quality = 0.00: Peak 8292 from fc12no.peaks (0.91, 0.54, 26.34 ppm; 4.02 A): 1 out of 8 assignments used, quality = 0.99: HB3 LEU 96 + QD1 LEU 96 OK 99 99 100 100 2.3-3.0 3.1=100 QD1 LEU 118 - QD1 LEU 96 poor 18 85 25 86 3.7-4.9 5.0/1314=29, 3941/3590=27, 6.2/3951=27, 6.2/1754=24...(10) QG2 ILE 100 - QD1 LEU 96 far 5 95 5 - 4.0-5.2 QD1 LEU 93 - QD1 LEU 96 far 0 78 0 - 5.0-6.1 QD2 LEU 118 - QD1 LEU 96 far 0 100 0 - 5.1-6.2 QG1 VAL 88 - QD1 LEU 96 far 0 99 0 - 6.0-8.0 QG1 VAL 88 - QD1 LEU 396 far 0 99 0 - 9.1-10.3 QG2 ILE 100 - QD1 LEU 396 far 0 95 0 - 9.6-10.9 Violated in 0 structures by 0.00 A. Peak 8293 from fc12no.peaks (0.87, 0.59, 25.69 ppm; 3.62 A): 0 out of 7 assignments used, quality = 0.00: QD2 LEU 86 + QD2 LEU 65 far 0 82 0 - 5.1-8.3 QQG VAL 104 + QD2 LEU 65 far 0 100 0 - 7.5-9.9 QD2 LEU 86 + QD2 LEU 365 far 0 82 0 - 7.6-9.8 QD1 ILE 100 + QD2 LEU 65 far 0 97 0 - 8.9-10.9 QQG VAL 104 + QD2 LEU 365 far 0 100 0 - 9.1-10.5 Violated in 20 structures by 2.97 A. Peak 8295 from fc12no.peaks (1.61, 0.59, 25.69 ppm; 3.89 A): 2 out of 9 assignments used, quality = 0.57: QG ARG 66 + QD2 LEU 65 OK 45 91 50 98 1.9-6.0 2.5/2360=57, ~8286=36, 4.3/947=34, 8283/2.1=33...(17) QB ALA 95 + QD2 LEU 65 OK 22 99 25 87 3.0-5.0 1711=44, 3232/3229=33, 2012/2014=31, 1715/2369=24...(7) QG ARG 66 - QD2 LEU 365 far 2 91 3 - 3.8-6.5 QG ARG 48 - QD2 LEU 65 far 0 95 0 - 5.1-6.9 QB ALA 95 - QD2 LEU 365 far 0 99 0 - 6.4-7.4 QB ALA 43 - QD2 LEU 65 far 0 100 0 - 6.8-8.5 QG ARG 48 - QD2 LEU 365 far 0 95 0 - 9.8-12.2 Violated in 4 structures by 0.04 A. Peak 8296 from fc12no.peaks (1.83, 0.59, 25.69 ppm; 3.53 A): 2 out of 12 assignments used, quality = 0.92: HG2 GLN 91 + QD2 LEU 65 OK 85 100 88 98 1.4-4.0 3214=54, 1.8/3216=53, 3213/2.1=37, 2.5/3217=33...(11) QB ARG 66 + QD2 LEU 65 OK 45 67 68 98 2.2-4.6 3.2/2360=41, 2.1/8295=40, 3.3/947=34, ~8283=30...(17) QB ARG 66 - QD2 LEU 365 far 3 67 5 - 3.6-5.9 HG3 PRO 112 - QD2 LEU 365 far 0 94 0 - 4.0-7.4 HG3 PRO 112 - QD2 LEU 65 far 0 94 0 - 4.4-7.8 HG LEU 87 - QD2 LEU 365 far 0 67 0 - 5.3-9.1 HG LEU 87 - QD2 LEU 65 far 0 67 0 - 5.4-8.4 HG LEU 86 - QD2 LEU 65 far 0 59 0 - 6.1-11.0 HG2 GLN 91 - QD2 LEU 365 far 0 100 0 - 6.9-8.9 HG LEU 84 - QD2 LEU 365 far 0 90 0 - 7.0-10.6 HG LEU 86 - QD2 LEU 365 far 0 59 0 - 9.7-12.3 HG LEU 84 - QD2 LEU 65 far 0 90 0 - 9.8-13.1 Violated in 0 structures by 0.00 A. Peak 8297 from fc12no.peaks (3.67, 0.59, 25.69 ppm; 4.23 A): 0 out of 1 assignment used, quality = 0.00: HA MET 83 + QD2 LEU 65 far 0 96 0 - 9.0-12.9 Violated in 20 structures by 7.67 A. Peak 8298 from fc12no.peaks (3.92, 0.59, 25.69 ppm; 4.03 A increased from 3.79 A): 1 out of 8 assignments used, quality = 1.00: HA LEU 65 + QD2 LEU 65 OK 100 100 100 100 3.0-4.1 4.0=100 HA LEU 89 - QD2 LEU 65 far 2 82 3 - 4.1-8.4 HA LEU 89 - QD2 LEU 365 far 0 82 0 - 5.1-9.0 HA ALA 116 - QD2 LEU 65 far 0 98 0 - 8.4-11.5 HA LEU 65 - QD2 LEU 365 far 0 100 0 - 8.5-10.3 HA ALA 116 - QD2 LEU 365 far 0 98 0 - 8.8-10.8 HA ALA 115 - QD2 LEU 65 far 0 80 0 - 9.0-12.8 HA ALA 115 - QD2 LEU 365 far 0 80 0 - 10.0-12.9 Violated in 1 structures by 0.00 A. Peak 8299 from fc12no.peaks (6.96, 0.59, 25.69 ppm; 4.00 A): 0 out of 1 assignment used, quality = 0.00: H LEU 96 + QD2 LEU 65 far 0 62 0 - 6.2-9.1 Violated in 20 structures by 4.16 A. Peak 8301 from fc12no.peaks (1.25, 0.48, 25.37 ppm; 3.17 A): 0 out of 4 assignments used, quality = 0.00: QB ALA 116 + QD1 LEU 62 far 0 100 0 - 3.5-4.4 HG3 GLN 91 + QD1 LEU 62 far 0 63 0 - 3.9-6.2 QB ALA 116 + QD1 LEU 362 far 0 100 0 - 4.4-5.9 HG3 GLN 91 + QD1 LEU 362 far 0 63 0 - 5.0-6.9 Violated in 20 structures by 0.54 A. Peak 8302 from fc12no.peaks (1.86, 0.48, 25.37 ppm; 3.58 A): 0 out of 7 assignments used, quality = 0.00: QB ARG 66 + QD1 LEU 362 far 0 100 0 - 4.5-6.8 HG LEU 96 + QD1 LEU 62 far 0 89 0 - 4.6-8.2 HG2 GLN 91 + QD1 LEU 62 far 0 85 0 - 4.8-6.5 QB ARG 66 + QD1 LEU 62 far 0 100 0 - 5.3-6.8 HG2 GLN 91 + QD1 LEU 362 far 0 85 0 - 5.4-7.5 HG LEU 96 + QD1 LEU 362 far 0 89 0 - 6.4-9.3 HB3 PRO 109 + QD1 LEU 62 far 0 60 0 - 8.1-9.8 Violated in 20 structures by 0.88 A. Peak 8303 from fc12no.peaks (2.10, 0.48, 25.37 ppm; 3.54 A): 3 out of 19 assignments used, quality = 0.98: HB2 PRO 112 + QD1 LEU 62 OK 82 100 83 100 1.6-4.0 3792=58, 1.8/3791=52, 3752/2.1=51, ~3751=34...(22) QB GLN 59 + QD1 LEU 362 OK 82 95 88 99 1.0-3.8 ~8214=34, 2.5/2290=34, 2.5/2276=34, ~8211=30...(25) QB GLN 59 + QD1 LEU 62 OK 54 95 65 87 1.6-5.6 2.5/2290=26, 170/8306=25, 2214/4.4=15, 3.2/842=13...(19) HB3 PRO 58 - QD1 LEU 362 poor 11 78 28 53 2.9-6.6 3.9/2305=25, 4.9/2290=17, 7.2/2276=9, 8254/857=8...(7) HB3 PRO 58 - QD1 LEU 62 far 10 78 13 - 2.7-7.5 HB2 GLU 60 - QD1 LEU 362 far 0 60 0 - 4.1-6.8 HB2 PRO 112 - QD1 LEU 362 far 0 100 0 - 4.6-5.9 HB2 GLU 60 - QD1 LEU 62 far 0 60 0 - 5.3-8.4 QB GLU 67 - QD1 LEU 362 far 0 71 0 - 6.5-9.9 QB GLU 114 - QD1 LEU 62 far 0 89 0 - 7.7-8.8 HG2 PRO 109 - QD1 LEU 62 far 0 98 0 - 8.2-10.0 QB GLU 67 - QD1 LEU 62 far 0 71 0 - 8.2-10.4 QB GLU 85 - QD1 LEU 62 far 0 68 0 - 8.3-10.9 HB2 LEU 118 - QD1 LEU 62 far 0 73 0 - 9.1-10.4 HG3 PRO 97 - QD1 LEU 62 far 0 100 0 - 9.2-11.4 QB GLU 114 - QD1 LEU 362 far 0 89 0 - 9.3-11.1 QB GLN 105 - QD1 LEU 62 far 0 100 0 - 9.8-12.2 HG3 PRO 97 - QD1 LEU 362 far 0 100 0 - 9.9-11.3 QB GLU 85 - QD1 LEU 362 far 0 68 0 - 10.0-12.0 Violated in 0 structures by 0.00 A. Peak 8304 from fc12no.peaks (3.79, 0.48, 25.37 ppm; 4.22 A increased from 3.38 A): 2 out of 15 assignments used, quality = 0.98: HA LEU 62 + QD1 LEU 62 OK 93 93 100 100 3.0-4.1 3.9=100 HA LEU 62 + QD1 LEU 362 OK 69 93 75 99 3.2-5.0 146=40, 3.0/889=35, 3.0/2273=33, 3.6/8311=32...(21) HA GLU 113 - QD1 LEU 62 far 5 100 5 - 3.8-6.1 HD3 PRO 112 - QD1 LEU 62 far 0 97 0 - 4.5-6.9 HD3 PRO 58 - QD1 LEU 362 far 0 83 0 - 5.6-6.3 HA GLU 113 - QD1 LEU 362 far 0 100 0 - 5.7-8.1 HD3 PRO 58 - QD1 LEU 62 far 0 83 0 - 6.0-8.0 HA3 GLY 94 - QD1 LEU 62 far 0 99 0 - 6.3-8.8 HA ARG 66 - QD1 LEU 362 far 0 100 0 - 6.7-8.6 HD3 PRO 112 - QD1 LEU 362 far 0 97 0 - 7.1-8.4 HA ARG 66 - QD1 LEU 62 far 0 100 0 - 7.1-8.6 HD2 PRO 97 - QD1 LEU 62 far 0 76 0 - 7.4-9.7 HD2 PRO 97 - QD1 LEU 362 far 0 76 0 - 8.3-9.3 HA3 GLY 94 - QD1 LEU 362 far 0 99 0 - 8.5-9.5 HA2 GLY 110 - QD1 LEU 62 far 0 73 0 - 9.4-11.6 Violated in 0 structures by 0.00 A. Peak 8305 from fc12no.peaks (4.02, 0.48, 25.37 ppm; 3.80 A): 0 out of 3 assignments used, quality = 0.00: HB3 SER 111 + QD1 LEU 62 far 0 60 0 - 7.3-9.7 HA GLU 90 + QD1 LEU 62 far 0 92 0 - 7.6-9.5 HA GLU 90 + QD1 LEU 362 far 0 92 0 - 9.6-10.8 Violated in 20 structures by 3.70 A. Peak 8307 from fc12no.peaks (6.99, 0.48, 25.37 ppm; 4.06 A): 0 out of 0 assignments used, quality = 0.00: Peak 8308 from fc12no.peaks (8.47, 0.48, 25.37 ppm; 4.23 A increased from 3.98 A): 2 out of 5 assignments used, quality = 0.87: H GLN 59 + QD1 LEU 362 OK 81 83 100 98 3.4-4.1 ~8214=45, 2.9/2290=42, 835/2276=30, 3.2/2275=25...(19) H GLN 59 + QD1 LEU 62 OK 30 83 40 91 3.7-5.4 2.9/2290=32, 161/4.4=27, 842=20, 162/6.7=17...(18) H GLU 53 - QD1 LEU 62 far 0 78 0 - 7.1-10.1 H GLU 53 - QD1 LEU 362 far 0 78 0 - 7.7-8.7 H GLN 101 - QD1 LEU 62 far 0 65 0 - 9.2-11.0 Violated in 0 structures by 0.00 A. Peak 8309 from fc12no.peaks (8.86, 0.48, 25.37 ppm; 4.49 A): 0 out of 0 assignments used, quality = 0.00: Peak 8310 from fc12no.peaks (7.95, 0.48, 25.37 ppm; 4.38 A): 0 out of 4 assignments used, quality = 0.00: H ALA 115 + QD1 LEU 62 far 0 100 0 - 5.9-7.1 H ALA 115 + QD1 LEU 362 far 0 100 0 - 7.8-9.4 H ARG 70 + QD1 LEU 362 far 0 97 0 - 9.5-11.3 H ARG 70 + QD1 LEU 62 far 0 97 0 - 9.8-11.2 Violated in 20 structures by 1.90 A. Peak 8311 from fc12no.peaks (7.72, 0.48, 25.37 ppm; 4.42 A): 2 out of 8 assignments used, quality = 0.95: H ALA 63 + QD1 LEU 362 OK 89 100 90 99 1.8-3.9 905=61, 897/3792=38, 176/889=36, 896/3832=31...(17) H ALA 63 + QD1 LEU 62 OK 52 100 53 100 2.8-5.1 5.1=64, 899/3.1=63, 176/4.4=61, 897/8265=48...(18) H HIS 51 - QD1 LEU 62 far 0 100 0 - 6.0-9.4 H HIS 51 - QD1 LEU 362 far 0 100 0 - 6.6-8.6 H GLU 90 - QD1 LEU 62 far 0 76 0 - 6.8-8.8 H GLU 90 - QD1 LEU 362 far 0 76 0 - 8.6-10.0 H THR 56 - QD1 LEU 362 far 0 99 0 - 8.6-10.4 H THR 56 - QD1 LEU 62 far 0 99 0 - 9.3-12.1 Violated in 0 structures by 0.00 A. Peak 8313 from fc12no.peaks (1.80, 0.74, 25.37 ppm; 2.53 A): 1 out of 11 assignments used, quality = 0.90: HG LEU 84 + QD1 LEU 84 OK 90 90 100 100 2.1-2.1 2.1=100 QE MET 83 - QD1 LEU 84 far 5 60 8 - 2.4-5.1 HG LEU 87 - QD1 LEU 84 far 0 99 0 - 4.0-6.4 HG LEU 86 - QD1 LEU 84 far 0 100 0 - 4.6-8.7 HB3 ARG 74 - QD1 LEU 84 far 0 100 0 - 4.9-8.0 HB3 ARG 74 - QD1 LEU 384 far 0 100 0 - 5.2-8.0 HG LEU 87 - QD1 LEU 384 far 0 99 0 - 5.8-7.3 QE MET 83 - QD1 LEU 384 far 0 60 0 - 6.2-8.6 HG LEU 86 - QD1 LEU 384 far 0 100 0 - 8.6-11.1 HG3 PRO 112 - QD1 LEU 84 far 0 85 0 - 8.7-11.6 HG LEU 84 - QD1 LEU 384 far 0 90 0 - 8.8-11.5 Violated in 0 structures by 0.00 A. Peak 8314 from fc12no.peaks (2.55, 0.74, 25.37 ppm; 3.53 A): 0 out of 1 assignment used, quality = 0.00: HG2 PRO 112 + QD1 LEU 84 far 0 93 0 - 9.3-11.5 Violated in 20 structures by 6.99 A. Peak 8315 from fc12no.peaks (3.18, 0.74, 25.37 ppm; 3.67 A increased from 3.09 A): 2 out of 8 assignments used, quality = 0.86: HD3 ARG 70 + QD1 LEU 384 OK 82 93 95 92 1.4-3.7 3.0/2572=30, 3.0/2574=29, 2567=25, 3.2/2573=24...(13) HD3 PRO 75 + QD1 LEU 84 OK 23 100 25 93 1.8-4.8 2680=56, 2.9/2697=50, 3.6/3007=41, 2678/2572=22...(6) HD3 PRO 75 - QD1 LEU 384 far 0 100 0 - 4.8-7.6 HD3 ARG 70 - QD1 LEU 84 far 0 93 0 - 4.8-7.7 QD ARG 74 - QD1 LEU 84 far 0 89 0 - 5.0-8.0 QD ARG 74 - QD1 LEU 384 far 0 89 0 - 5.9-8.2 HD2 ARG 44 - QD1 LEU 84 far 0 100 0 - 8.2-11.7 HD2 ARG 44 - QD1 LEU 384 far 0 100 0 - 9.1-12.0 Violated in 0 structures by 0.00 A. Peak 8316 from fc12no.peaks (3.67, 0.74, 25.37 ppm; 3.12 A): 0 out of 2 assignments used, quality = 0.00: HA MET 83 + QD1 LEU 84 far 0 100 0 - 3.6-5.9 HA MET 83 + QD1 LEU 384 far 0 100 0 - 9.6-11.7 Violated in 20 structures by 1.58 A. Peak 8317 from fc12no.peaks (4.30, 0.74, 25.37 ppm; 3.35 A): 0 out of 1 assignment used, quality = 0.00: HB2 SER 111 + QD1 LEU 84 far 0 100 0 - 9.6-12.5 Violated in 20 structures by 8.26 A. Peak 8318 from fc12no.peaks (3.95, 0.74, 25.37 ppm; 3.52 A): 0 out of 2 assignments used, quality = 0.00: HA GLN 82 + QD1 LEU 84 far 0 100 0 - 5.0-7.0 HA LEU 89 + QD1 LEU 84 far 0 96 0 - 9.3-10.5 Violated in 20 structures by 2.41 A. Peak 8319 from fc12no.peaks (7.23, 0.74, 25.37 ppm; 4.15 A): 0 out of 2 assignments used, quality = 0.00: QD PHE 47 + QD1 LEU 384 far 0 87 0 - 6.6-8.6 QD PHE 47 + QD1 LEU 84 far 0 87 0 - 8.8-10.9 Violated in 20 structures by 3.53 A. Peak 8320 from fc12no.peaks (7.54, 0.74, 25.37 ppm; 4.37 A): 0 out of 3 assignments used, quality = 0.00: H LEU 87 + QD1 LEU 84 far 0 60 0 - 4.6-6.1 H LEU 87 + QD1 LEU 384 far 0 60 0 - 8.7-10.1 H ARG 46 + QD1 LEU 384 far 0 100 0 - 9.5-12.5 Violated in 20 structures by 1.12 A. Peak 8321 from fc12no.peaks (7.96, 0.74, 25.37 ppm; 3.42 A): 0 out of 4 assignments used, quality = 0.00: H ARG 70 + QD1 LEU 384 far 0 100 0 - 3.6-5.6 H LEU 73 + QD1 LEU 84 far 0 60 0 - 4.5-7.9 H LEU 73 + QD1 LEU 384 far 0 60 0 - 4.8-6.5 H ARG 70 + QD1 LEU 84 far 0 100 0 - 6.2-8.9 Violated in 20 structures by 0.96 A. Peak 8322 from fc12no.peaks (8.29, 0.74, 25.37 ppm; 3.90 A): 1 out of 2 assignments used, quality = 0.64: H GLN 71 + QD1 LEU 384 OK 64 81 85 93 1.6-4.3 2.9/3006=53, 277=33, 285/2.3=30, 4.0/2573=23...(10) H GLN 71 - QD1 LEU 84 far 0 81 0 - 7.3-10.1 Violated in 4 structures by 0.15 A. Peak 8323 from fc12no.peaks (8.60, 0.74, 25.37 ppm; 4.05 A): 0 out of 3 assignments used, quality = 0.00: H CYS 69 + QD1 LEU 384 far 0 95 0 - 4.3-6.8 H CYS 69 + QD1 LEU 84 far 0 95 0 - 8.4-11.0 H LEU 65 + QD1 LEU 384 far 0 65 0 - 8.6-9.9 Violated in 20 structures by 1.58 A. Peak 8324 from fc12no.peaks (3.92, 1.25, 18.25 ppm; 3.49 A): 1 out of 6 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 - 7.3-8.3 HA ALA 116 - QB ALA 416 far 0 100 0 - 8.1-8.8 HA LEU 65 - QB ALA 416 far 0 99 0 - 9.6-10.8 HD2 PRO 98 - QB ALA 416 far 0 65 0 - 9.8-10.8 Violated in 0 structures by 0.00 A. Average quality of peak assignments : 0.785 Average number of used assignments : 1.060 Average rank of reference assignment: 1.013 Peaks with increased upper limit : 1118 Peaks with decreased upper limit : 0 Protons used in less than 30% of expected peaks: Peak observation distance: 3.49 A Atom Residue Shift Peaks Used Expect QA GLY 128 3.838 35 0 1 HA ASP 337 4.934 0 0 3 HB2 ASP 337 2.792 1 0 4 HB3 ASP 337 2.639 1 0 4 HA PRO 338 4.521 0 0 3 HB2 PRO 338 2.267 0 0 6 HB3 PRO 338 2.079 0 0 6 QG PRO 338 2.045 0 0 4 QD PRO 338 3.927 0 0 8 H GLY 339 8.578 0 0 8 HA2 GLY 339 4.062 1 0 7 HA3 GLY 339 4.211 1 0 7 HA PRO 340 4.693 2 0 2 QB PRO 340 2.736 2 0 9 HG2 PRO 340 2.267 0 0 5 HG3 PRO 340 2.110 1 0 5 HD2 PRO 340 3.845 1 0 7 HD3 PRO 340 3.697 1 0 7 H GLU 341 7.963 1 0 14 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 8 H ALA 342 7.875 0 0 7 HA ALA 342 4.059 0 0 6 QB ALA 342 1.443 0 0 7 H ALA 343 7.858 0 0 5 HA ALA 343 4.047 2 0 2 QB ALA 343 1.609 5 0 8 H ARG 344 8.426 2 0 9 HA ARG 344 2.733 0 0 9 HB2 ARG 344 1.502 0 0 11 HB3 ARG 344 0.295 0 0 11 HG2 ARG 344 0.604 0 0 10 HG3 ARG 344 -0.750 2 0 10 HD2 ARG 344 3.183 2 0 9 HD3 ARG 344 2.608 1 0 9 HE ARG 344 8.632 0 0 8 H LEU 345 8.111 1 0 8 HA LEU 345 3.763 0 0 6 HB2 LEU 345 1.756 0 0 9 HB3 LEU 345 1.390 0 0 9 HG LEU 345 1.615 0 0 6 QD1 LEU 345 0.818 0 0 7 QD2 LEU 345 0.728 0 0 7 H ARG 346 7.543 1 0 8 HA ARG 346 3.980 0 0 7 QB ARG 346 1.924 0 0 7 QG ARG 346 1.647 0 0 4 QD ARG 346 3.254 0 0 8 H PHE 347 7.650 1 0 8 HA PHE 347 4.429 0 0 10 HB2 PHE 347 3.273 1 0 9 HB3 PHE 347 3.035 3 0 9 QD PHE 347 7.244 7 0 21 QE PHE 347 7.368 13 0 16 HZ PHE 347 7.180 10 0 5 H ARG 348 8.370 0 0 7 HA ARG 348 3.834 1 0 7 QB ARG 348 1.783 0 0 7 QG ARG 348 1.618 0 0 8 QD ARG 348 2.841 0 0 3 HE ARG 348 9.927 0 0 5 H CYS 349 8.028 0 0 6 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 1 0 8 HA PHE 350 4.141 5 0 6 HB2 PHE 350 3.259 5 0 10 HB3 PHE 350 2.614 6 0 10 QD PHE 350 7.023 12 1 18 QE PHE 350 7.291 16 1 17 H HIS 351 7.725 2 0 8 HA HIS 351 4.724 0 0 9 HB2 HIS 351 2.961 1 0 7 HB3 HIS 351 2.874 2 0 7 HD2 HIS 351 7.036 1 0 3 H TYR 352 8.296 8 0 8 HA TYR 352 4.101 18 0 7 QB TYR 352 2.784 8 1 13 QD TYR 352 6.816 23 5 20 H GLU 353 8.449 6 0 10 HA GLU 353 4.233 10 0 8 HB2 GLU 353 1.973 5 0 8 HB3 GLU 353 1.791 5 0 8 QG GLU 353 2.152 8 0 9 H GLU 354 8.438 7 0 7 HA GLU 354 3.831 5 0 5 QB GLU 354 2.017 3 0 4 QG GLU 354 2.264 10 0 3 H ALA 355 8.401 6 0 8 HA ALA 355 4.279 5 0 3 QB ALA 355 1.433 5 0 3 H THR 356 7.716 5 0 11 HA THR 356 4.253 5 0 6 HB THR 356 4.290 8 0 8 QG2 THR 356 1.283 13 0 13 H GLY 357 7.616 8 0 8 HA2 GLY 357 4.208 3 0 16 HA3 GLY 357 4.423 3 0 16 HA PRO 358 4.609 5 2 7 HG2 PRO 358 2.261 11 4 17 HG3 PRO 358 2.195 7 3 17 HD2 PRO 358 4.091 11 4 18 QB GLN 359 2.109 7 4 17 HE22 GLN 359 6.913 10 5 20 H GLU 360 8.578 11 2 10 HA GLU 360 4.223 17 0 10 HB2 GLU 360 2.125 17 0 10 HB3 GLU 360 2.004 10 0 10 HG2 GLU 360 2.406 5 0 7 HG3 GLU 360 2.354 7 0 7 H ALA 361 7.789 12 1 7 HA ALA 361 4.316 11 0 7 QB ALA 361 1.893 26 2 14 HA LEU 362 3.781 15 2 18 HB3 LEU 362 1.314 8 2 14 HA ALA 363 4.101 4 0 12 QB ALA 363 1.549 12 1 24 H GLN 364 8.129 7 1 12 HA GLN 364 4.120 6 1 8 HB2 GLN 364 2.283 5 0 11 HB3 GLN 364 2.140 15 0 11 HG2 GLN 364 2.726 9 0 12 HG3 GLN 364 2.482 6 0 12 HE21 GLN 364 7.652 11 2 8 HE22 GLN 364 6.870 9 0 8 H LEU 365 8.628 14 1 15 HA LEU 365 3.917 7 0 10 HB2 LEU 365 1.946 9 0 15 HB3 LEU 365 1.349 10 0 15 HG LEU 365 0.976 10 1 11 QD1 LEU 365 0.752 20 2 29 QD2 LEU 365 0.598 21 1 29 H ARG 366 8.675 14 3 11 HA ARG 366 3.800 27 1 14 QB ARG 366 1.861 10 4 20 QG ARG 366 1.591 10 4 17 HD2 ARG 366 3.089 15 2 11 HD3 ARG 366 3.038 16 3 11 H GLU 367 7.387 14 2 10 HA GLU 367 4.212 15 0 8 QB GLU 367 2.121 19 1 12 HG2 GLU 367 2.374 8 0 11 HG3 GLU 367 2.254 8 0 11 H LEU 368 8.514 19 0 11 HA LEU 368 4.067 2 0 11 HB2 LEU 368 2.162 4 0 12 HB3 LEU 368 1.515 3 0 12 HG LEU 368 2.039 6 0 6 QD1 LEU 368 1.047 8 0 17 QD2 LEU 368 0.967 7 0 17 H CYS 369 8.588 5 0 11 HA CYS 369 3.116 4 0 4 HB2 CYS 369 2.601 10 0 13 HB3 CYS 369 2.508 11 0 13 H ARG 370 7.962 9 1 14 HA ARG 370 3.616 7 1 15 QB ARG 370 1.978 12 2 20 HG2 ARG 370 1.745 10 1 17 HG3 ARG 370 1.528 10 5 17 HD3 ARG 370 3.164 11 6 20 HA GLN 371 3.978 6 0 6 QB GLN 371 2.140 3 0 8 HG2 GLN 371 2.706 5 0 6 HG3 GLN 371 2.449 8 0 6 HE21 GLN 371 7.863 5 0 8 HE22 GLN 371 6.725 4 0 8 H TRP 372 7.345 18 1 9 HA TRP 372 4.888 0 0 4 HB2 TRP 372 3.321 3 0 7 HB3 TRP 372 2.763 2 0 7 HD1 TRP 372 7.177 4 0 4 HE3 TRP 372 7.113 9 1 11 HE1 TRP 372 10.324 6 0 9 HZ3 TRP 372 7.099 6 1 16 HZ2 TRP 372 7.364 8 1 8 HH2 TRP 372 7.397 11 0 15 H LEU 373 7.992 10 0 12 HA LEU 373 3.235 10 0 4 HB2 LEU 373 1.257 10 2 17 HB3 LEU 373 0.972 31 3 17 HG LEU 373 0.790 10 2 9 QD1 LEU 373 0.281 20 9 43 QD2 LEU 373 -0.640 20 12 43 HA ARG 374 4.132 4 1 17 HB2 ARG 374 1.921 9 0 18 HB3 ARG 374 1.798 6 1 18 QG ARG 374 1.586 10 1 17 QD ARG 374 3.195 5 0 10 QB PRO 375 2.088 5 1 13 QG PRO 375 1.986 10 1 15 HD2 PRO 375 3.999 10 3 20 HA GLU 376 4.193 5 0 5 QB GLU 376 1.990 5 0 7 HG2 GLU 376 2.387 4 1 10 HG3 GLU 376 2.284 7 1 10 H VAL 377 7.781 11 0 8 HA VAL 377 4.425 5 0 5 HB VAL 377 2.191 8 0 6 QG1 VAL 377 0.901 21 4 27 QG2 VAL 377 0.884 14 3 27 H ARG 378 8.027 9 0 9 HA ARG 378 4.631 2 0 6 HB2 ARG 378 1.703 2 0 11 HB3 ARG 378 1.528 1 0 11 HG2 ARG 378 1.769 2 0 8 HG3 ARG 378 1.479 4 0 8 HD2 ARG 378 3.063 7 0 5 HD3 ARG 378 2.772 2 0 5 H SER 379 8.542 5 0 7 HA SER 379 4.445 1 0 6 HB2 SER 379 4.445 1 0 7 HB3 SER 379 3.996 0 0 7 H LYS 380 9.093 3 0 13 HA LYS 380 3.790 8 0 12 HB2 LYS 380 1.873 8 0 10 HB3 LYS 380 1.498 7 0 10 HG2 LYS 380 1.622 2 0 9 HG3 LYS 380 1.168 4 0 9 QD LYS 380 1.742 4 0 8 HE2 LYS 380 3.081 4 0 6 HE3 LYS 380 2.984 3 0 6 H GLU 381 8.707 7 0 13 HA GLU 381 3.833 2 0 5 HB2 GLU 381 2.013 9 0 5 HB3 GLU 381 1.939 11 0 5 HG2 GLU 381 2.417 3 0 6 HG3 GLU 381 2.220 1 0 6 H GLN 382 7.849 6 0 11 HA GLN 382 3.952 14 0 6 QB GLN 382 1.998 2 0 6 QG GLN 382 2.445 9 0 7 H MET 383 8.241 11 0 11 HA MET 383 3.662 5 0 8 HB2 MET 383 2.220 8 0 13 HB3 MET 383 1.664 8 0 13 HG2 MET 383 2.595 9 0 6 HG3 MET 383 2.149 6 0 6 QE MET 383 1.774 20 0 17 H LEU 384 8.048 6 0 11 HA LEU 384 3.763 10 3 16 QB LEU 384 1.756 19 4 14 HG LEU 384 1.819 4 0 4 QD1 LEU 384 0.738 24 6 28 H GLU 385 7.872 8 0 8 HA GLU 385 4.073 5 0 4 QB GLU 385 2.122 4 0 6 HG2 GLU 385 2.390 4 0 6 HG3 GLU 385 2.259 2 0 6 H LEU 386 7.190 12 0 12 HA LEU 386 4.190 9 0 10 HB2 LEU 386 1.765 2 0 6 HB3 LEU 386 1.338 5 0 6 HG LEU 386 1.806 6 0 6 QD1 LEU 386 0.667 10 0 22 QD2 LEU 386 0.888 13 1 22 H LEU 387 7.569 13 0 12 HA LEU 387 4.495 5 0 14 HB2 LEU 387 2.327 10 1 14 HB3 LEU 387 1.690 5 0 14 HG LEU 387 1.809 10 3 12 QD1 LEU 387 0.738 17 5 42 QD2 LEU 387 0.999 17 9 42 H VAL 388 8.961 15 0 12 HA VAL 388 3.716 11 1 15 HB VAL 388 2.323 8 0 11 QG1 VAL 388 0.905 31 9 45 QG2 VAL 388 1.112 22 8 45 H LEU 389 8.509 18 2 13 HA LEU 389 3.935 10 0 15 HB2 LEU 389 2.266 7 0 10 HB3 LEU 389 1.333 7 0 10 HG LEU 389 1.732 6 0 5 QD1 LEU 389 0.814 13 0 15 QD2 LEU 389 0.736 13 1 15 H GLU 390 7.747 9 0 10 HA GLU 390 4.037 2 0 4 QB GLU 390 2.471 2 0 8 QG GLU 390 2.139 1 0 5 H GLN 391 7.918 11 0 8 HA GLN 391 3.969 2 0 4 QB GLN 391 1.685 4 0 15 HG2 GLN 391 1.838 8 1 17 HG3 GLN 391 1.279 6 1 17 HE21 GLN 391 6.673 5 0 10 HE22 GLN 391 6.443 3 0 10 H PHE 392 9.154 16 0 13 HA PHE 392 3.992 9 0 15 HB2 PHE 392 3.102 5 1 13 HB3 PHE 392 3.051 11 1 13 QD PHE 392 6.917 20 6 23 HZ PHE 392 6.891 15 3 15 H LEU 393 8.134 10 0 11 HA LEU 393 3.752 7 0 8 HB2 LEU 393 1.930 1 0 7 HB3 LEU 393 1.369 0 0 7 HG LEU 393 1.996 1 0 5 QD1 LEU 393 0.933 5 0 13 QD2 LEU 393 0.796 12 0 13 H GLY 394 7.775 5 0 6 HA2 GLY 394 3.757 1 0 11 HA3 GLY 394 3.788 1 0 11 H ALA 395 7.614 5 0 9 HA ALA 395 4.497 1 0 7 QB ALA 395 1.612 31 2 22 H LEU 396 6.934 8 0 16 HA LEU 396 4.066 14 0 11 HB2 LEU 396 1.544 6 1 22 HB3 LEU 396 0.918 9 0 22 HG LEU 396 1.874 7 2 11 QD1 LEU 396 0.540 18 4 37 QD2 LEU 396 -0.073 23 9 37 HA PRO 397 4.765 5 0 4 HB2 PRO 397 2.582 8 0 12 HB3 PRO 397 2.034 2 0 12 HG2 PRO 397 2.284 8 0 11 HG3 PRO 397 2.099 6 0 11 HD2 PRO 397 3.818 8 1 17 HD3 PRO 397 3.236 11 0 17 HA PRO 398 4.161 2 0 7 HB2 PRO 398 2.399 0 0 6 HB3 PRO 398 1.988 0 0 6 HG2 PRO 398 2.187 2 0 6 HG3 PRO 398 2.101 4 0 6 HD2 PRO 398 3.897 0 0 9 HD3 PRO 398 3.835 2 0 9 H GLU 399 9.547 3 0 13 HA GLU 399 4.151 2 0 3 QB GLU 399 2.045 4 0 6 QG GLU 399 2.338 3 0 11 H ILE 400 7.361 7 0 10 HA ILE 400 4.010 1 0 7 HB ILE 400 1.815 8 0 13 QG2 ILE 400 0.898 13 0 19 HG12 ILE 400 1.577 7 0 17 HG13 ILE 400 1.165 8 0 17 QD1 ILE 400 0.878 17 1 19 H GLN 401 8.498 6 0 12 HA GLN 401 3.561 6 0 11 HB2 GLN 401 2.056 3 0 13 HB3 GLN 401 1.950 0 0 13 HG2 GLN 401 2.374 6 0 16 HG3 GLN 401 2.052 4 0 16 HE21 GLN 401 7.621 5 0 10 HE22 GLN 401 6.714 1 0 10 H ALA 402 8.082 0 0 7 HA ALA 402 4.132 0 0 3 QB ALA 402 1.446 1 0 4 H ARG 403 7.356 0 0 10 HA ARG 403 4.182 0 0 6 HB2 ARG 403 1.995 0 0 12 HB3 ARG 403 1.916 0 0 12 HG2 ARG 403 1.833 2 0 8 HG3 ARG 403 1.744 0 0 8 QD ARG 403 3.244 0 0 7 H VAL 404 7.966 2 0 10 HA VAL 404 3.797 3 0 12 HB VAL 404 1.965 3 0 9 QQG VAL 404 0.870 10 0 36 H GLN 405 8.577 1 0 7 HA GLN 405 3.973 1 0 9 QB GLN 405 2.094 0 0 8 QG GLN 405 2.400 1 0 4 HE21 GLN 405 7.257 1 0 8 HE22 GLN 405 6.696 0 0 8 H GLY 406 8.067 0 0 4 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 6 HE21 GLN 407 7.486 4 0 13 HE22 GLN 407 6.899 0 0 13 H ARG 408 8.017 0 0 9 HA ARG 408 4.315 0 0 8 HB2 ARG 408 1.764 0 0 6 HB3 ARG 408 1.710 0 0 6 QG ARG 408 1.528 0 0 5 HD2 ARG 408 3.271 0 0 5 HD3 ARG 408 3.145 0 0 5 HA PRO 409 4.462 2 0 5 HB2 PRO 409 1.990 4 0 15 HB3 PRO 409 1.886 1 0 15 HG2 PRO 409 2.105 1 0 14 HG3 PRO 409 1.749 1 0 14 HD2 PRO 409 3.661 1 0 16 HD3 PRO 409 3.599 1 0 16 H GLY 410 8.920 1 0 11 HA2 GLY 410 3.819 1 0 3 HA3 GLY 410 4.280 0 0 3 H SER 411 7.454 6 0 12 HA SER 411 5.020 2 0 8 HB2 SER 411 4.309 2 0 10 HB3 SER 411 3.993 3 0 10 HA PRO 412 3.979 11 0 7 HB2 PRO 412 2.097 14 0 17 HB3 PRO 412 1.908 8 0 17 HG2 PRO 412 2.536 14 0 16 HG3 PRO 412 1.822 12 0 16 HD2 PRO 412 4.133 7 0 15 HD3 PRO 412 3.806 8 0 15 H GLU 413 8.930 14 0 15 HA GLU 413 3.798 25 0 12 HB2 GLU 413 2.016 12 0 8 HB3 GLU 413 1.918 11 0 8 HG2 GLU 413 2.465 9 1 14 HG3 GLU 413 2.224 7 0 14 H GLU 414 7.829 6 0 8 HA GLU 414 4.087 11 0 4 QB GLU 414 2.113 4 0 10 HG2 GLU 414 2.390 2 0 10 HG3 GLU 414 2.270 4 0 10 H ALA 415 7.947 11 0 8 HA ALA 415 3.936 10 0 10 QB ALA 415 1.405 20 4 20 HA ALA 417 4.241 12 0 6 QB ALA 417 1.522 10 0 8 H LEU 418 7.833 5 0 9 HA LEU 418 4.192 1 0 6 HB2 LEU 418 2.120 1 0 14 HB3 LEU 418 1.466 2 0 14 HG LEU 418 1.934 3 0 8 QD1 LEU 418 0.930 6 0 23 QD2 LEU 418 0.913 6 0 23 H VAL 419 7.903 9 1 11 HA VAL 419 3.487 7 0 10 HB VAL 419 2.270 4 1 10 QG1 VAL 419 1.094 14 4 29 QG2 VAL 419 0.982 20 6 29 H ASP 420 8.391 6 0 7 HA ASP 420 4.562 1 0 8 HB2 ASP 420 2.804 4 0 9 HB3 ASP 420 2.719 5 0 9 H GLY 421 7.966 7 0 5 QA GLY 421 3.976 4 0 2 H LEU 422 7.645 2 0 9 HA LEU 422 4.310 0 0 7 HB2 LEU 422 1.848 2 0 8 HB3 LEU 422 1.569 1 0 8 HG LEU 422 1.934 4 0 6 QD1 LEU 422 0.867 3 0 23 QD2 LEU 422 0.866 9 0 23 H ARG 423 7.804 9 0 11 HA ARG 423 4.326 6 0 6 QB ARG 423 1.973 5 0 8 HG2 ARG 423 1.822 11 0 5 HG3 ARG 423 1.753 12 0 5 QD ARG 423 3.322 11 1 7 H ARG 424 8.002 5 0 7 HA ARG 424 4.366 5 0 5 HB2 ARG 424 1.897 8 0 5 HB3 ARG 424 1.799 2 0 5 QG ARG 424 1.680 3 0 4 QD ARG 424 3.221 4 0 3 H GLU 425 8.249 5 0 5 HA GLU 425 4.588 2 0 6 HB2 GLU 425 2.058 8 0 4 HB3 GLU 425 1.935 6 0 4 QG GLU 425 2.304 7 0 5 HA PRO 426 4.437 4 0 3 HB2 PRO 426 2.312 3 0 6 HB3 PRO 426 1.981 5 0 6 QG PRO 426 2.067 1 0 5 HD2 PRO 426 3.822 5 0 6 HD3 PRO 426 3.732 1 0 6 H GLY 427 8.491 0 0 6 QA GLY 427 3.967 0 0 2 H GLY 428 7.940 0 0 3 QA GLY 428 3.838 0 0 1 Peaks: selected : 5367 with assignment : 4683 without assignment : 684 with diagonal assignment : 592 Cross peaks: with off-diagonal assignment : 4091 with unique assignment : 3273 with short-range assignment |i-j|<=1: 2813 with medium-range assignment 1<|i-j|<5 : 627 with long-range assignment |i-j|>=5: 651 Comparison with reference assignment: Cross peaks with reference assignment : 647 with identical reference assignment : 515 with compatible reference assignment : 639 with incompatible reference assignment : 5 with additional reference assignment : 4 with additional assignment : 3447