Peak 2 from n15no.peaks (10.32, 10.32, 129.30 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE1 TRP 72 + HE1 TRP 72 OK 100 100 - 100 Peak 3 from n15no.peaks (7.72, 7.72, 126.92 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H HIS 51 + H HIS 51 OK 100 100 - 100 Peak 4 from n15no.peaks (8.30, 8.30, 125.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H TYR 52 + H TYR 52 OK 100 100 - 100 Peak 5 from n15no.peaks (8.43, 8.43, 123.79 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H ARG 44 + H ARG 44 OK 100 100 - 100 H GLU 54 + H GLU 54 OK 75 75 - 100 Peak 6 from n15no.peaks (8.96, 8.96, 123.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H VAL 88 + H VAL 88 OK 100 100 - 100 Peak 7 from n15no.peaks (8.25, 8.25, 123.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 125 + H GLU 125 OK 100 100 - 100 Peak 8 from n15no.peaks (6.89, 6.89, 122.73 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H PHE 50 + H PHE 50 OK 100 100 - 100 Peak 9 from n15no.peaks (8.03, 8.03, 122.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 78 + H ARG 78 OK 100 100 - 100 Peak 10 from n15no.peaks (8.58, 8.58, 122.04 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 60 + H GLU 60 OK 100 100 - 100 Peak 12 from n15no.peaks (7.95, 7.95, 121.30 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 115 + H ALA 115 OK 100 100 - 100 Peak 13 from n15no.peaks (7.79, 7.79, 121.29 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 61 + H ALA 61 OK 100 100 - 100 Peak 14 from n15no.peaks (7.73, 7.73, 121.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 63 + H ALA 63 OK 100 100 - 100 Peak 15 from n15no.peaks (7.88, 7.88, 121.03 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 42 + H ALA 42 OK 100 100 - 100 Peak 16 from n15no.peaks (8.00, 8.00, 120.99 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 124 + H ARG 124 OK 100 100 - 100 Peak 18 from n15no.peaks (7.83, 7.83, 120.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 114 + H GLU 114 OK 100 100 - 100 Peak 19 from n15no.peaks (7.64, 7.64, 120.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 122 + H LEU 122 OK 100 100 - 100 Peak 20 from n15no.peaks (8.59, 8.59, 120.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H CYS 69 + H CYS 69 OK 100 100 - 100 Peak 21 from n15no.peaks (8.63, 8.63, 120.45 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 65 + H LEU 65 OK 100 100 - 100 Peak 22 from n15no.peaks (7.86, 7.86, 120.30 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 43 + H ALA 43 OK 100 100 - 100 Peak 23 from n15no.peaks (9.15, 9.15, 120.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H PHE 92 + H PHE 92 OK 100 100 - 100 Peak 24 from n15no.peaks (8.39, 8.39, 120.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ASP 120 + H ASP 120 OK 100 100 - 100 Peak 25 from n15no.peaks (7.76, 7.76, 120.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 117 + H ALA 117 OK 100 100 - 100 Peak 26 from n15no.peaks (8.40, 8.40, 119.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 55 + H ALA 55 OK 100 100 - 100 Peak 27 from n15no.peaks (7.39, 7.39, 119.79 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 67 + H GLU 67 OK 100 100 - 100 Peak 28 from n15no.peaks (8.51, 8.51, 119.75 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H ALA 116 + H ALA 116 OK 100 100 - 100 H LEU 68 + H LEU 68 OK 70 70 - 100 Peak 29 from n15no.peaks (7.80, 7.80, 119.44 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H ARG 123 + H ARG 123 OK 100 100 - 100 H LEU 118 + H LEU 118 OK 22 22 - 100 Peak 30 from n15no.peaks (7.90, 7.90, 119.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H VAL 119 + H VAL 119 OK 100 100 - 100 Peak 31 from n15no.peaks (8.68, 8.68, 119.18 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 66 + H ARG 66 OK 100 100 - 100 Peak 32 from n15no.peaks (6.93, 6.93, 119.17 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 96 + H LEU 96 OK 100 100 - 100 Peak 33 from n15no.peaks (9.83, 9.83, 119.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 76 + H GLU 76 OK 100 100 - 100 Peak 34 from n15no.peaks (7.92, 7.92, 119.05 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 91 + H GLN 91 OK 100 100 - 100 Peak 35 from n15no.peaks (8.24, 8.24, 119.02 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H MET 83 + H MET 83 OK 100 100 - 100 Peak 36 from n15no.peaks (8.58, 8.58, 118.94 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 105 + H GLN 105 OK 100 100 - 100 Peak 37 from n15no.peaks (8.31, 8.31, 118.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 71 + H GLN 71 OK 100 100 - 100 Peak 38 from n15no.peaks (8.05, 8.05, 118.79 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 84 + H LEU 84 OK 100 100 - 100 Peak 39 from n15no.peaks (7.19, 7.19, 118.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 86 + H LEU 86 OK 100 100 - 100 Peak 40 from n15no.peaks (7.96, 7.96, 118.73 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 70 + H ARG 70 OK 100 100 - 100 Peak 41 from n15no.peaks (7.85, 7.85, 118.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 82 + H GLN 82 OK 100 100 - 100 Peak 42 from n15no.peaks (8.08, 8.08, 118.45 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 102 + H ALA 102 OK 100 100 - 100 Peak 43 from n15no.peaks (7.65, 7.65, 118.26 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H PHE 47 + H PHE 47 OK 100 100 - 100 Peak 44 from n15no.peaks (7.46, 7.46, 118.05 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 107 + H GLN 107 OK 100 100 - 100 Peak 45 from n15no.peaks (7.54, 7.54, 118.02 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 46 + H ARG 46 OK 100 100 - 100 Peak 46 from n15no.peaks (8.49, 8.49, 118.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 59 + H GLN 59 OK 100 100 - 100 Peak 47 from n15no.peaks (7.97, 7.97, 117.89 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H VAL 104 + H VAL 104 OK 100 100 - 100 H GLU 41 + H GLU 41 OK 85 85 - 100 Peak 48 from n15no.peaks (8.11, 8.11, 117.62 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 45 + H LEU 45 OK 100 100 - 100 Peak 49 from n15no.peaks (7.87, 7.87, 117.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 85 + H GLU 85 OK 100 100 - 100 Peak 50 from n15no.peaks (9.55, 9.55, 117.56 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 99 + H GLU 99 OK 100 100 - 100 Peak 51 from n15no.peaks (8.93, 8.93, 117.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 113 + H GLU 113 OK 100 100 - 100 Peak 52 from n15no.peaks (7.36, 7.36, 117.12 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * H ARG 103 + H ARG 103 OK 100 100 - 100 H ILE 100 + H ILE 100 OK 98 98 - 100 H TRP 72 + H TRP 72 OK 89 89 - 100 Peak 53 from n15no.peaks (8.71, 8.71, 116.92 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 81 + H GLU 81 OK 100 100 - 100 Peak 54 from n15no.peaks (8.12, 8.12, 116.72 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 62 + H LEU 62 OK 100 100 - 100 Peak 55 from n15no.peaks (7.75, 7.75, 116.53 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 90 + H GLU 90 OK 100 100 - 100 Peak 56 from n15no.peaks (8.02, 8.02, 116.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 108 + H ARG 108 OK 100 100 - 100 Peak 57 from n15no.peaks (7.95, 7.94, 115.44 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * H GLY 128 + H GLY 128 OK 99 99 - 100 Peak 58 from n15no.peaks (8.54, 8.54, 115.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H SER 79 + H SER 79 OK 100 100 - 100 Peak 59 from n15no.peaks (8.03, 8.03, 115.23 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H CYS 49 + H CYS 49 OK 100 100 - 100 Peak 60 from n15no.peaks (8.13, 8.13, 115.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 93 + H LEU 93 OK 100 100 - 100 Peak 61 from n15no.peaks (7.99, 7.99, 115.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 73 + H LEU 73 OK 100 100 - 100 Peak 62 from n15no.peaks (7.78, 7.78, 114.15 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H VAL 77 + H VAL 77 OK 100 100 - 100 Peak 63 from n15no.peaks (8.35, 8.35, 112.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 74 + H ARG 74 OK 100 100 - 100 Peak 64 from n15no.peaks (7.62, 7.62, 112.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 101 + HE21 GLN 101 OK 100 100 - 100 Peak 65 from n15no.peaks (6.71, 6.71, 112.45 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 101 + HE22 GLN 101 OK 100 100 - 100 Peak 66 from n15no.peaks (7.49, 7.49, 112.33 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 107 + HE21 GLN 107 OK 100 100 - 100 Peak 67 from n15no.peaks (6.90, 6.90, 112.33 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 107 + HE22 GLN 107 OK 100 100 - 100 Peak 68 from n15no.peaks (8.37, 8.37, 112.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 48 + H ARG 48 OK 100 100 - 100 Peak 69 from n15no.peaks (7.62, 7.62, 111.94 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 59 + HE21 GLN 59 OK 100 100 - 100 Peak 70 from n15no.peaks (6.91, 6.91, 111.94 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 59 + HE22 GLN 59 OK 100 100 - 100 Peak 71 from n15no.peaks (7.86, 7.86, 111.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 71 + HE21 GLN 71 OK 100 100 - 100 Peak 72 from n15no.peaks (6.72, 6.72, 111.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 71 + HE22 GLN 71 OK 100 100 - 100 Peak 73 from n15no.peaks (7.45, 7.45, 111.47 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H SER 111 + H SER 111 OK 100 100 - 100 Peak 74 from n15no.peaks (7.65, 7.65, 110.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 64 + HE21 GLN 64 OK 100 100 - 100 Peak 75 from n15no.peaks (6.87, 6.87, 110.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 64 + HE22 GLN 64 OK 100 100 - 100 Peak 76 from n15no.peaks (7.26, 7.26, 110.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 105 + HE21 GLN 105 OK 100 100 - 100 Peak 77 from n15no.peaks (6.70, 6.70, 110.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 105 + HE22 GLN 105 OK 100 100 - 100 Peak 78 from n15no.peaks (7.72, 7.72, 110.06 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H THR 56 + H THR 56 OK 100 100 - 100 Peak 79 from n15no.peaks (8.49, 8.49, 109.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 127 + H GLY 127 OK 100 100 - 100 Peak 80 from n15no.peaks (8.58, 8.58, 109.53 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 39 + H GLY 39 OK 100 100 - 100 Peak 81 from n15no.peaks (7.62, 7.62, 108.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 57 + H GLY 57 OK 100 100 - 100 Peak 82 from n15no.peaks (8.92, 8.92, 107.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 110 + H GLY 110 OK 100 100 - 100 Peak 83 from n15no.peaks (7.97, 7.97, 105.36 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 121 + H GLY 121 OK 100 100 - 100 Peak 84 from n15no.peaks (7.78, 7.78, 104.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 94 + H GLY 94 OK 100 100 - 100 Peak 85 from n15no.peaks (9.09, 9.09, 119.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LYS 80 + H LYS 80 OK 100 100 - 100 Peak 87 from n15no.peaks (8.45, 8.45, 126.41 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 53 + H GLU 53 OK 100 100 - 100 Peak 89 from n15no.peaks (6.67, 6.67, 114.91 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 91 + HE21 GLN 91 OK 100 100 - 100 Peak 90 from n15no.peaks (8.07, 8.07, 106.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 106 + H GLY 106 OK 100 100 - 100 Peak 93 from n15no.peaks (8.50, 8.50, 120.82 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H GLN 101 + H GLN 101 OK 100 100 - 100 H LEU 89 + H LEU 89 OK 81 81 - 100 Peak 94 from n15no.peaks (8.51, 8.51, 120.96 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H LEU 89 + H LEU 89 OK 100 100 - 100 H GLN 101 + H GLN 101 OK 81 81 - 100 Peak 95 from n15no.peaks (7.61, 7.61, 121.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 95 + H ALA 95 OK 100 100 - 100 Peak 96 from n15no.peaks (7.57, 7.57, 121.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 87 + H LEU 87 OK 100 100 - 100 Peak 97 from n15no.peaks (7.83, 7.83, 119.62 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H LEU 118 + H LEU 118 OK 100 100 - 100 H ARG 123 + H ARG 123 OK 22 22 - 100 Peak 98 from n15no.peaks (7.96, 7.96, 118.08 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H GLU 41 + H GLU 41 OK 100 100 - 100 H VAL 104 + H VAL 104 OK 85 85 - 100 Peak 99 from n15no.peaks (8.13, 8.13, 118.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 64 + H GLN 64 OK 100 100 - 100 Peak 100 from n15no.peaks (6.44, 6.44, 114.91 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 91 + HE22 GLN 91 OK 100 100 - 100 Peak 102 from n15no.peaks (8.44, 8.44, 123.96 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H GLU 54 + H GLU 54 OK 100 100 - 100 H ARG 44 + H ARG 44 OK 75 75 - 100 Peak 103 from n15no.peaks (8.51, 8.51, 119.52 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H LEU 68 + H LEU 68 OK 100 100 - 100 H ALA 116 + H ALA 116 OK 70 70 - 100 Peak 104 from n15no.peaks (7.34, 7.34, 117.18 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * H TRP 72 + H TRP 72 OK 100 100 - 100 H ARG 103 + H ARG 103 OK 89 89 - 100 H ILE 100 + H ILE 100 OK 77 77 - 100 Peak 105 from n15no.peaks (7.36, 7.36, 117.18 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * H ILE 100 + H ILE 100 OK 100 100 - 100 H ARG 103 + H ARG 103 OK 98 98 - 100 H TRP 72 + H TRP 72 OK 77 77 - 100 Peak 106 from n15no.peaks (-0.64, 7.99, 115.01 ppm; 3.75 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + H LEU 73 OK 100 100 100 100 2.7-4.1 1789=86, 2.1/1928=72...(18) Violated in 9 structures by 0.10 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 7 assignments used, quality = 0.97: HA ARG 66 + H GLU 67 OK 97 97 100 100 3.4-3.5 3.6=100 HA LEU 62 - H GLU 67 far 0 60 0 - 5.4-6.5 HD3 PRO 112 - H GLU 67 far 0 100 0 - 7.5-10.2 HA GLU 81 - H GLU 67 far 0 76 0 - 8.0-12.8 HA LYS 80 - H GLU 67 far 0 83 0 - 8.1-11.1 HA GLU 113 - H GLU 67 far 0 96 0 - 8.9-11.8 HA ARG 48 - H GLU 67 far 0 73 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 113 from n15no.peaks (4.53, 8.58, 109.53 ppm; 3.80 A): 1 out of 1 assignment used, quality = 0.97: HA PRO 38 + H GLY 39 OK 97 97 100 100 3.3-3.6 3.5=100 Violated in 0 structures by 0.00 A. Peak 114 from n15no.peaks (4.75, 8.58, 109.53 ppm; 3.78 A): 0 out of 0 assignments used, quality = 0.00: Peak 118 from n15no.peaks (4.48, 7.96, 118.08 ppm; 3.53 A): 1 out of 2 assignments used, quality = 0.96: HA GLU 41 + H GLU 41 OK 96 96 100 100 2.8-2.9 3.0=100 HA PRO 109 - H VAL 104 far 0 72 0 - 7.6-10.0 Violated in 0 structures by 0.00 A. Peak 120 from n15no.peaks (4.47, 7.88, 121.03 ppm; 4.08 A): 1 out of 1 assignment used, quality = 0.99: HA GLU 41 + H ALA 42 OK 99 99 100 100 3.4-3.5 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 = 0.87: H ARG 44 + H ALA 43 OK 87 92 100 95 2.3-2.7 716/2.9=60, 123=50...(10) Violated in 0 structures by 0.00 A. Peak 122 from n15no.peaks (8.12, 8.43, 123.79 ppm; 3.89 A): 1 out of 2 assignments used, quality = 0.93: H LEU 45 + H ARG 44 OK 93 93 100 100 2.5-2.9 124=91, 4.6/710=40...(11) H LEU 62 - H GLU 54 far 0 81 0 - 10.0-10.7 Violated in 0 structures by 0.00 A. Peak 123 from n15no.peaks (7.86, 8.43, 123.79 ppm; 3.58 A): 2 out of 3 assignments used, quality = 1.00: H ALA 43 + H ARG 44 OK 98 99 100 99 2.3-2.7 121=91, 2.9/722=57...(9) H ALA 42 + H ARG 44 OK 83 97 100 86 3.8-4.4 579=50, 3.6/128=41...(6) HE21 GLN 71 - H ARG 44 far 0 100 0 - 7.6-12.3 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 2.5-2.9 122=78, 715/4.6=38...(11) Violated in 0 structures by 0.00 A. Peak 125 from n15no.peaks (7.55, 8.11, 117.62 ppm; 3.57 A): 1 out of 2 assignments used, quality = 0.99: H ARG 46 + H LEU 45 OK 99 99 100 100 2.4-2.8 126=98, 665/685=52...(12) H LEU 87 - H LEU 45 far 0 87 0 - 9.8-13.3 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 2.4-2.8 125=86, 685/665=48...(12) Violated in 0 structures by 0.00 A. Peak 127 from n15no.peaks (8.41, 7.54, 118.02 ppm; 4.42 A): 1 out of 1 assignment used, quality = 0.89: H ARG 44 + H ARG 46 OK 89 92 100 96 3.7-4.4 3.0/663=58, 4.6/126=55...(7) Violated in 0 structures by 0.00 A. Peak 128 from n15no.peaks (4.47, 8.43, 123.79 ppm; 4.01 A): 1 out of 3 assignments used, quality = 0.89: HA GLU 41 + H ARG 44 OK 89 99 100 89 3.2-3.9 130/124=44, 3.6/579=42...(6) HA ALA 95 - H GLU 54 far 0 53 0 - 8.2-10.1 HA LEU 87 - H ARG 44 far 0 78 0 - 8.6-12.2 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 = 0.82: HA GLU 41 + H ALA 43 OK 82 92 100 89 3.7-4.7 160/121=69, 5.0/698=57 Violated in 2 structures by 0.01 A. Peak 130 from n15no.peaks (4.47, 8.11, 117.62 ppm; 4.44 A): 1 out of 2 assignments used, quality = 0.60: HA GLU 41 + H LEU 45 OK 60 100 95 63 3.6-5.3 160/124=63 HA LEU 87 - H LEU 45 far 0 65 0 - 8.5-12.4 Violated in 14 structures by 0.35 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 2.7-4.1 4.6=82, 2.4/674=81...(9) Violated in 0 structures by 0.00 A. Peak 132 from n15no.peaks (8.38, 7.65, 118.26 ppm; 3.79 A): 1 out of 2 assignments used, quality = 0.98: H ARG 48 + H PHE 47 OK 98 99 100 99 2.3-2.6 136=91, 4.2/674=44...(7) H ARG 74 - H PHE 47 far 0 63 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 133 from n15no.peaks (4.42, 7.65, 118.26 ppm; 3.94 A): 1 out of 1 assignment used, quality = 0.98: HA PHE 47 + H PHE 47 OK 98 98 100 100 2.8-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 134 from n15no.peaks (4.05, 8.44, 123.96 ppm; 3.94 A): 2 out of 5 assignments used, quality = 0.95: HA ALA 43 + H ARG 44 OK 80 80 100 100 3.4-3.6 3.6=100 HA ALA 42 + H ARG 44 OK 77 80 100 96 4.0-4.7 3.6/121=56, 2.9/579=54...(8) HA LEU 96 - H GLU 54 far 0 95 0 - 5.7-7.8 HA LEU 68 - H ARG 44 far 0 72 0 - 6.1-9.3 HA2 GLY 39 - H ARG 44 far 0 78 0 - 6.5-8.5 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 2.3-2.7 138=96, 762/3.2=48...(4) Violated in 0 structures by 0.00 A. Peak 136 from n15no.peaks (7.65, 8.37, 112.28 ppm; 3.89 A): 1 out of 1 assignment used, quality = 1.00: H PHE 47 + H ARG 48 OK 100 100 100 100 2.3-2.6 132=99, 674/4.2=46...(7) Violated in 0 structures by 0.00 A. Peak 137 from n15no.peaks (7.25, 8.37, 112.28 ppm; 4.60 A): 1 out of 1 assignment used, quality = 0.99: QD PHE 47 + H ARG 48 OK 99 99 100 100 2.3-3.8 4.4=100 Violated in 0 structures by 0.00 A. Peak 138 from n15no.peaks (8.37, 8.03, 115.23 ppm; 3.44 A): 1 out of 1 assignment used, quality = 0.94: H ARG 48 + H CYS 49 OK 94 100 100 94 2.3-2.7 135=77, 3.2/762=44...(4) Violated in 0 structures by 0.00 A. Peak 139 from n15no.peaks (6.89, 8.03, 115.23 ppm; 3.34 A): 1 out of 1 assignment used, quality = 1.00: H PHE 50 + H CYS 49 OK 100 100 100 100 2.1-2.4 141=100, 3.0/756=34...(9) Violated in 0 structures by 0.00 A. Peak 140 from n15no.peaks (7.72, 6.89, 122.73 ppm; 4.15 A): 1 out of 2 assignments used, quality = 1.00: H HIS 51 + H PHE 50 OK 100 100 100 100 4.5-4.6 143=94, 796/3.0=83...(8) H GLU 90 - H PHE 50 far 0 76 0 - 9.8-11.2 Violated in 20 structures by 0.42 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 2.1-2.4 139=98, 756/3.0=34...(9) 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 3 assignments used, quality = 1.00: QD PHE 50 + H HIS 51 OK 97 97 100 100 3.1-3.7 75=92, 81/796=71...(9) HD2 HIS 51 + H HIS 51 OK 96 100 100 96 2.2-3.7 320=71, 4.0/784=50...(5) QE PHE 92 - H HIS 51 far 0 92 0 - 9.2-10.5 Violated in 0 structures by 0.00 A. Peak 143 from n15no.peaks (6.89, 7.72, 126.92 ppm; 4.23 A): 1 out of 3 assignments used, quality = 1.00: H PHE 50 + H HIS 51 OK 100 100 100 100 4.5-4.6 140=100, 3.0/796=84...(8) QD PHE 92 - H HIS 51 far 0 71 0 - 8.0-9.1 HE22 GLN 64 - H HIS 51 far 0 78 0 - 8.2-10.8 Violated in 20 structures by 0.34 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 3.2-3.3 3.6=100 Violated in 0 structures by 0.00 A. Peak 146 from n15no.peaks (4.54, 8.03, 115.23 ppm; 3.67 A): 1 out of 1 assignment used, quality = 0.99: HA CYS 49 + H CYS 49 OK 99 99 100 100 2.9-2.9 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 0 assignments used, quality = 0.00: Peak 148 from n15no.peaks (7.73, 8.30, 125.12 ppm; 4.73 A): 1 out of 3 assignments used, quality = 1.00: H HIS 51 + H TYR 52 OK 100 100 100 100 3.9-4.6 4.6=100 H THR 56 - H TYR 52 far 0 95 0 - 8.0-8.4 H ALA 63 - H TYR 52 far 0 100 0 - 9.7-10.9 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 1 assignment used, quality = 0.92: QD TYR 52 + H TYR 52 OK 92 92 100 100 4.1-4.2 2.1/791=90, 62=81...(8) Violated in 15 structures by 0.02 A. Peak 150 from n15no.peaks (6.82, 8.45, 126.41 ppm; 4.40 A): 1 out of 1 assignment used, quality = 0.99: QD TYR 52 + H GLU 53 OK 99 99 100 100 1.8-2.1 61=98, 41/2073=83...(9) Violated in 0 structures by 0.00 A. Peak 151 from n15no.peaks (4.73, 8.30, 125.12 ppm; 3.17 A): 1 out of 1 assignment used, quality = 0.89: HA HIS 51 + H TYR 52 OK 89 100 100 89 2.1-2.2 3.6=70, 3.0/790=39...(4) Violated in 0 structures by 0.00 A. Peak 152 from n15no.peaks (7.04, 8.30, 125.12 ppm; 4.75 A): 2 out of 3 assignments used, quality = 1.00: HD2 HIS 51 + H TYR 52 OK 96 100 100 96 4.9-5.4 4.0/790=67, 4.6/151=66...(4) QD PHE 50 + H TYR 52 OK 91 92 100 99 2.8-4.4 1722/1727=76, 75/4.6=54...(8) QE PHE 92 - H TYR 52 far 0 97 0 - 6.1-7.8 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 1 assignment used, quality = 0.99: H THR 56 + H ALA 55 OK 99 100 100 100 2.3-2.5 154=96, 1707/2.9=65...(7) Violated in 0 structures by 0.00 A. Peak 154 from n15no.peaks (8.40, 7.72, 110.06 ppm; 3.90 A): 1 out of 1 assignment used, quality = 1.00: H ALA 55 + H THR 56 OK 100 100 100 100 2.3-2.5 153=100, 2.9/1707=66...(7) Violated in 0 structures by 0.00 A. Peak 155 from n15no.peaks (4.28, 7.72, 110.06 ppm; 3.03 A): 3 out of 3 assignments used, quality = 1.00: HB THR 56 + H THR 56 OK 95 97 100 98 2.2-3.3 110/3.0=57, 2.1/818=44...(11) HA ALA 55 + H THR 56 OK 93 100 100 93 3.4-3.5 3.6=61, 2.1/1707=50...(6) HA THR 56 + H THR 56 OK 65 65 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 156 from n15no.peaks (4.26, 8.40, 119.93 ppm; 3.36 A): 2 out of 4 assignments used, quality = 0.94: HA ALA 55 + H ALA 55 OK 89 89 100 100 2.8-2.9 3.0=100 HA GLU 53 + H ALA 55 OK 50 60 100 83 3.5-3.7 3.0/810=33, 3905=30...(7) HB THR 56 - H ALA 55 far 2 63 3 - 4.1-5.6 HA THR 56 - H ALA 55 far 0 98 0 - 4.9-5.2 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 1 assignment used, quality = 0.92: HA3 GLY 57 + H GLY 57 OK 92 92 100 100 2.3-2.9 3.0=100 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 54 + H GLY 57 OK 97 100 100 97 4.8-5.2 2.9/2185=64, 4.4/825=51...(7) H GLU 53 + H GLY 57 OK 81 98 100 83 4.2-5.1 2093/823=41, 2120/4.4=30...(5) 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 = 0.70: HA GLU 41 + H ARG 44 OK 70 79 100 88 3.2-3.9 3.6/579=44, 130/124=40...(6) HA ALA 95 - H GLU 54 far 0 76 0 - 8.2-10.1 HA LEU 87 - H ARG 44 far 0 60 0 - 8.6-12.2 Violated in 2 structures by 0.00 A. Peak 161 from n15no.peaks (8.13, 8.49, 118.12 ppm; 4.76 A): 1 out of 2 assignments used, quality = 0.97: H LEU 62 + H GLN 59 OK 97 97 100 100 4.4-4.6 877/2.9=82, 173/162=69...(11) H GLN 64 - H GLN 59 far 0 100 0 - 8.0-8.3 Violated in 0 structures by 0.00 A. Peak 162 from n15no.peaks (7.80, 8.49, 118.12 ppm; 4.23 A): 1 out of 2 assignments used, quality = 0.94: H ALA 61 + H GLN 59 OK 94 98 100 96 4.0-4.3 172/4.6=53, 872/3.6=51...(7) H ARG 123 - H GLN 59 far 0 99 0 - 8.6-10.0 Violated in 7 structures by 0.01 A. Peak 163 from n15no.peaks (7.63, 8.49, 118.12 ppm; 4.61 A): 1 out of 4 assignments used, quality = 0.98: HE21 GLN 59 + H GLN 59 OK 98 98 100 100 1.9-3.4 165=98, 3.9/837=77...(14) H GLY 57 - H GLN 59 far 0 97 0 - 5.8-6.2 HE21 GLN 64 - H GLN 59 far 0 71 0 - 7.6-8.7 H LEU 122 - H GLN 59 far 0 87 0 - 9.0-10.2 Violated in 0 structures by 0.00 A. Peak 164 from n15no.peaks (6.92, 8.49, 118.12 ppm; 4.71 A): 1 out of 2 assignments used, quality = 0.97: HE22 GLN 59 + H GLN 59 OK 97 97 100 100 2.3-4.0 1.7/165=88, 3.9/837=79...(15) QD PHE 92 - H GLN 59 far 0 99 0 - 6.1-7.6 Violated in 0 structures by 0.00 A. Peak 165 from n15no.peaks (8.50, 7.62, 111.94 ppm; 4.28 A): 1 out of 2 assignments used, quality = 1.00: H GLN 59 + HE21 GLN 59 OK 100 100 100 100 1.9-3.4 163=78, 835/829=70...(14) H ALA 116 - HE21 GLN 59 far 5 97 5 - 5.1-6.5 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 3 assignments used, quality = 1.00: HE21 GLN 59 + HE22 GLN 59 OK 100 100 100 100 1.7-1.7 1.7=100 H LEU 122 - HE22 GLN 59 far 0 71 0 - 7.6-10.1 H GLY 57 - HE22 GLN 59 far 0 100 0 - 8.3-9.8 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 2 assignments used, quality = 1.00: H GLN 59 + HE22 GLN 59 OK 100 100 100 100 2.3-4.0 165/1.7=82, 164=82...(15) H ALA 116 + HE22 GLN 59 OK 94 97 98 99 4.4-5.1 2.9/856=75, ~850=52...(12) Violated in 0 structures by 0.00 A. Peak 168 from n15no.peaks (6.93, 7.62, 111.94 ppm; 2.40 A): 1 out of 2 assignments used, quality = 0.85: HE22 GLN 59 + HE21 GLN 59 OK 85 85 100 100 1.7-1.7 1.7=100 QD PHE 92 - HE21 GLN 59 far 0 92 0 - 6.4-8.5 Violated in 0 structures by 0.00 A. Peak 169 from n15no.peaks (4.61, 8.49, 118.12 ppm; 4.41 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 58 + H GLN 59 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 170 from n15no.peaks (4.44, 8.49, 118.12 ppm; 4.54 A): 1 out of 1 assignment used, quality = 0.91: HA3 GLY 57 + H GLN 59 OK 91 92 100 99 3.4-4.8 1.8/831=88, 3.7/832=67...(4) Violated in 7 structures by 0.02 A. Peak 171 from n15no.peaks (8.11, 8.58, 122.04 ppm; 4.38 A): 1 out of 2 assignments used, quality = 0.95: H LEU 62 + H GLU 60 OK 95 95 100 100 3.9-4.2 175=93, 177/172=76...(12) H GLN 64 - H GLU 60 far 0 78 0 - 6.1-6.7 Violated in 0 structures by 0.00 A. Peak 172 from n15no.peaks (7.80, 8.58, 122.04 ppm; 3.18 A): 1 out of 1 assignment used, quality = 0.98: H ALA 61 + H GLU 60 OK 98 99 100 99 2.6-2.8 174=87, 891/2250=37...(11) Violated in 0 structures by 0.00 A. Peak 173 from n15no.peaks (8.12, 7.79, 121.29 ppm; 3.27 A): 1 out of 3 assignments used, quality = 1.00: H LEU 62 + H ALA 61 OK 100 100 100 100 2.5-2.7 177=100, 882/2.9=55...(13) H GLN 64 - H ALA 61 far 0 100 0 - 4.9-5.3 H LEU 93 - H ALA 61 far 0 98 0 - 9.8-11.8 Violated in 0 structures by 0.00 A. Peak 174 from n15no.peaks (8.58, 7.79, 121.29 ppm; 3.31 A): 1 out of 1 assignment used, quality = 1.00: H GLU 60 + H ALA 61 OK 100 100 100 100 2.6-2.8 172=99, 2250/891=42...(11) Violated in 0 structures by 0.00 A. Peak 175 from n15no.peaks (8.59, 8.12, 116.72 ppm; 4.12 A): 1 out of 1 assignment used, quality = 0.98: H GLU 60 + H LEU 62 OK 98 98 100 100 3.9-4.2 171=77, 172/177=72...(12) Violated in 1 structures by 0.00 A. Peak 176 from n15no.peaks (7.73, 8.12, 116.72 ppm; 3.16 A): 1 out of 4 assignments used, quality = 0.99: H ALA 63 + H LEU 62 OK 99 100 100 99 2.4-2.5 179=51, 178/177=45...(13) H THR 56 - H LEU 62 far 0 92 0 - 7.9-9.0 H ALA 117 - H LEU 62 far 0 60 0 - 8.3-9.5 H HIS 51 - H LEU 62 far 0 99 0 - 9.1-10.3 Violated in 0 structures by 0.00 A. Peak 177 from n15no.peaks (7.79, 8.12, 116.72 ppm; 3.09 A): 1 out of 1 assignment used, quality = 0.99: H ALA 61 + H LEU 62 OK 99 100 100 99 2.5-2.7 173=84, 2.9/882=49...(13) Violated in 0 structures by 0.00 A. Peak 178 from n15no.peaks (7.80, 7.73, 121.10 ppm; 3.31 A): 1 out of 1 assignment used, quality = 0.76: H ALA 61 + H ALA 63 OK 76 99 100 77 3.9-4.1 177/176=51, 3.6/389=42 Violated in 20 structures by 0.70 A. Peak 179 from n15no.peaks (8.12, 7.73, 121.10 ppm; 2.83 A): 2 out of 3 assignments used, quality = 1.00: H LEU 62 + H ALA 63 OK 98 100 100 98 2.4-2.5 176=72, 177/178=35...(13) H GLN 64 + H ALA 63 OK 92 99 100 93 2.6-2.8 180=69, 911/900=43...(9) H LEU 93 - H ALA 63 far 0 97 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 180 from n15no.peaks (7.74, 8.13, 118.48 ppm; 3.19 A): 1 out of 3 assignments used, quality = 0.92: H ALA 63 + H GLN 64 OK 92 99 100 93 2.6-2.8 900/911=54, 179=48...(9) H HIS 51 - H GLN 64 far 0 97 0 - 8.6-9.5 H THR 56 - H GLN 64 far 0 83 0 - 9.6-10.9 Violated in 0 structures by 0.00 A. Peak 181 from n15no.peaks (8.65, 8.13, 118.48 ppm; 3.29 A): 1 out of 2 assignments used, quality = 0.82: H LEU 65 + H GLN 64 OK 82 83 100 99 2.4-2.7 201=75, 1698/1697=40...(16) H ARG 66 - H GLN 64 far 0 65 0 - 4.2-4.7 Violated in 0 structures by 0.00 A. Peak 182 from n15no.peaks (6.87, 7.65, 110.83 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: HE22 GLN 64 + HE21 GLN 64 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 183 from n15no.peaks (7.66, 6.87, 110.81 ppm; 2.40 A): 1 out of 1 assignment used, quality = 0.99: HE21 GLN 64 + HE22 GLN 64 OK 99 99 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 184 from n15no.peaks (4.28, 6.87, 110.81 ppm; 4.34 A): 0 out of 2 assignments used, quality = 0.00: HB THR 56 - HE22 GLN 64 far 2 97 3 - 5.1-8.6 HA THR 56 - HE22 GLN 64 far 0 65 0 - 6.2-8.6 Violated in 20 structures by 2.40 A. Peak 185 from n15no.peaks (4.29, 7.65, 110.83 ppm; 4.38 A): 1 out of 3 assignments used, quality = 0.57: HA ALA 61 + HE21 GLN 64 OK 57 63 98 94 2.8-4.1 2349/3.5=59, 2329/912=54...(6) HB THR 56 - HE21 GLN 64 far 7 100 8 - 4.2-7.2 HA ALA 55 - HE21 GLN 64 far 0 98 0 - 9.9-11.9 Violated in 3 structures by 0.10 A. Peak 186 from n15no.peaks (6.93, 8.12, 116.72 ppm; 4.57 A): 1 out of 3 assignments used, quality = 0.91: QD PHE 92 + H LEU 62 OK 91 96 95 100 3.4-5.7 2.2/187=71, 147/888=65...(11) HE22 GLN 59 - H LEU 62 far 7 90 8 - 5.2-7.3 H LEU 96 - H LEU 62 far 0 100 0 - 9.2-10.7 Violated in 7 structures by 0.11 A. Peak 187 from n15no.peaks (7.06, 8.12, 116.72 ppm; 4.66 A): 1 out of 2 assignments used, quality = 0.99: QE PHE 92 + H LEU 62 OK 99 99 100 100 3.7-5.3 158/882=80, 2.2/186=76...(14) HD2 HIS 51 - H LEU 62 far 0 83 0 - 9.9-12.6 Violated in 7 structures by 0.06 A. Peak 188 from n15no.peaks (8.13, 7.65, 110.83 ppm; 4.57 A): 1 out of 3 assignments used, quality = 1.00: H GLN 64 + HE21 GLN 64 OK 100 100 100 100 3.0-4.1 2339/912=77, 908/3.5=74...(13) H LEU 62 - HE21 GLN 64 far 12 97 13 - 5.2-6.1 HE1 HIS 51 - HE21 GLN 64 far 0 65 0 - 10.0-14.9 Violated in 0 structures by 0.00 A. Peak 189 from n15no.peaks (7.87, 6.72, 111.66 ppm; 2.40 A): 1 out of 3 assignments used, quality = 0.99: HE21 GLN 71 + HE22 GLN 71 OK 99 99 100 100 1.7-1.7 1.7=100 H ALA 43 - HE22 GLN 71 far 0 96 0 - 6.8-11.7 H ALA 42 - HE22 GLN 71 far 0 100 0 - 9.5-14.0 Violated in 0 structures by 0.00 A. Peak 190 from n15no.peaks (4.01, 6.72, 111.66 ppm; 4.90 A): 0 out of 1 assignment used, quality = 0.00: HD2 PRO 75 - HE22 GLN 71 far 0 92 0 - 8.4-10.4 Violated in 20 structures by 4.84 A. Peak 191 from n15no.peaks (6.72, 7.86, 111.66 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: HE22 GLN 71 + HE21 GLN 71 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 192 from n15no.peaks (4.02, 7.86, 111.66 ppm; 4.64 A): 0 out of 2 assignments used, quality = 0.00: HA ALA 43 - HE21 GLN 71 far 0 57 0 - 5.6-9.7 HD2 PRO 75 - HE21 GLN 71 far 0 87 0 - 7.8-11.5 Violated in 20 structures by 2.92 A. Peak 193 from n15no.peaks (7.35, 8.31, 118.84 ppm; 3.42 A): 1 out of 3 assignments used, quality = 0.99: H TRP 72 + H GLN 71 OK 99 100 100 100 2.4-2.9 225=99, 2341/275=48...(7) QE PHE 47 - H GLN 71 far 0 87 0 - 6.6-7.9 HZ2 TRP 72 - H GLN 71 far 0 93 0 - 6.9-10.4 Violated in 0 structures by 0.00 A. Peak 194 from n15no.peaks (8.60, 7.96, 118.73 ppm; 3.63 A): 1 out of 2 assignments used, quality = 0.93: H CYS 69 + H ARG 70 OK 93 96 100 98 2.4-2.8 198=84, 984/2551=35...(9) H LEU 65 - H ARG 70 far 0 63 0 - 7.3-8.3 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 4 assignments used, quality = 0.86: H GLU 67 + H ARG 70 OK 86 99 98 89 4.3-4.9 3.0/196=65, 199/194=29...(8) QE PHE 47 - H ARG 70 far 0 95 0 - 5.3-6.1 HZ2 TRP 72 - H ARG 70 far 0 89 0 - 6.5-9.8 HH2 TRP 72 - H ARG 70 far 0 90 0 - 8.0-9.4 Violated in 19 structures by 0.26 A. Peak 196 from n15no.peaks (4.20, 7.96, 118.73 ppm; 4.14 A): 1 out of 2 assignments used, quality = 0.94: HA GLU 67 + H ARG 70 OK 94 97 100 96 3.2-4.0 3.0/195=58, 220/222=47...(8) HA GLU 76 - H ARG 70 far 0 98 0 - 9.6-12.1 Violated in 0 structures by 0.00 A. Peak 197 from n15no.peaks (3.62, 7.96, 118.73 ppm; 3.67 A): 1 out of 1 assignment used, quality = 0.99: HA ARG 70 + H ARG 70 OK 99 99 100 100 2.7-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 198 from n15no.peaks (7.97, 8.59, 120.69 ppm; 3.72 A): 1 out of 3 assignments used, quality = 0.93: H ARG 70 + H CYS 69 OK 93 95 100 99 2.4-2.8 194=90, 4.6/986=37...(9) H LEU 73 - H CYS 69 far 0 89 0 - 5.1-6.4 H GLU 41 - H CYS 69 far 0 96 0 - 9.9-13.2 Violated in 0 structures by 0.00 A. Peak 199 from n15no.peaks (7.38, 8.59, 120.69 ppm; 3.89 A): 2 out of 4 assignments used, quality = 0.99: H GLU 67 + H CYS 69 OK 93 99 100 94 3.7-4.2 963/959=54, 195/194=43...(9) QE PHE 47 + H CYS 69 OK 92 95 98 100 3.0-4.3 91=70, 2.2/200=60...(13) HZ2 TRP 72 - H CYS 69 far 0 89 0 - 5.3-9.5 HH2 TRP 72 - H CYS 69 far 0 90 0 - 7.2-8.8 Violated in 0 structures by 0.00 A. Peak 200 from n15no.peaks (7.26, 8.59, 120.69 ppm; 4.29 A): 1 out of 1 assignment used, quality = 0.90: QD PHE 47 + H CYS 69 OK 90 90 100 100 2.5-4.2 2.2/91=72, 96=56...(13) Violated in 0 structures by 0.00 A. Peak 201 from n15no.peaks (8.13, 8.63, 120.45 ppm; 3.40 A): 1 out of 3 assignments used, quality = 0.99: H GLN 64 + H LEU 65 OK 99 100 100 100 2.4-2.7 181=83, 910/2348=46...(16) H LEU 62 - H LEU 65 far 0 93 0 - 4.5-5.2 H LEU 93 - H LEU 65 far 0 100 0 - 8.5-10.7 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 3 assignments used, quality = 0.93: H ALA 63 + H LEU 65 OK 93 93 100 100 3.9-4.7 180/201=78, 2.9/934=71...(8) H HIS 51 - H LEU 65 far 0 89 0 - 7.6-8.6 H GLU 90 - H LEU 65 far 0 100 0 - 9.1-11.3 Violated in 5 structures by 0.02 A. Peak 203 from n15no.peaks (3.80, 8.63, 120.45 ppm; 3.93 A): 1 out of 4 assignments used, quality = 0.90: HA LEU 62 + H LEU 65 OK 90 92 100 98 3.0-3.4 2368/936=48, 2369/937=45...(10) HA ARG 66 - H LEU 65 far 0 100 0 - 5.4-5.6 HD3 PRO 112 - H LEU 65 far 0 97 0 - 7.9-10.0 HA GLU 113 - H LEU 65 far 0 100 0 - 8.5-10.8 Violated in 0 structures by 0.00 A. Peak 205 from n15no.peaks (4.11, 8.63, 120.45 ppm; 3.96 A): 2 out of 5 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 OK 46 97 50 96 4.4-5.0 2.1/934=67, 3.6/201=60...(4) HA TYR 52 - H LEU 65 far 0 97 0 - 6.8-7.9 HA PHE 50 - H LEU 65 far 0 60 0 - 7.2-7.8 HD2 PRO 112 - H LEU 65 far 0 81 0 - 8.4-10.8 Violated in 0 structures by 0.00 A. Peak 206 from n15no.peaks (3.92, 8.63, 120.45 ppm; 3.74 A): 1 out of 3 assignments used, quality = 0.99: HA LEU 65 + H LEU 65 OK 99 99 100 100 2.7-2.8 3.0=100 HA LEU 89 - H LEU 65 far 0 97 0 - 7.7-9.4 HA ALA 116 - H LEU 65 far 0 100 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 207 from n15no.peaks (4.30, 8.63, 120.45 ppm; 4.64 A): 1 out of 2 assignments used, quality = 0.89: HA ALA 61 + H LEU 65 OK 89 90 100 99 3.7-5.2 3665=80, 2330/931=62...(5) HB THR 56 - H LEU 65 far 0 97 0 - 7.4-10.6 Violated in 17 structures by 0.19 A. Peak 208 from n15no.peaks (8.13, 8.68, 119.18 ppm; 4.31 A): 1 out of 3 assignments used, quality = 0.95: H GLN 64 + H ARG 66 OK 95 100 100 95 4.2-4.7 3.6/213=64, 181/4.6=54...(8) H LEU 62 - H ARG 66 far 0 93 0 - 5.5-6.6 H LEU 93 - H ARG 66 far 0 100 0 - 8.3-10.9 Violated in 16 structures by 0.12 A. Peak 209 from n15no.peaks (7.39, 8.68, 119.18 ppm; 3.35 A): 2 out of 4 assignments used, quality = 1.00: H GLU 67 + H ARG 66 OK 100 100 100 100 2.6-2.8 210=96, 952/941=53...(13) QE PHE 47 + H ARG 66 OK 32 83 43 91 3.6-5.0 316/944=28, 93/3.6=28...(11) HZ2 TRP 72 - H ARG 66 far 0 73 0 - 9.2-13.1 HH2 TRP 72 - H ARG 66 far 0 98 0 - 9.9-12.2 Violated in 0 structures by 0.00 A. Peak 210 from n15no.peaks (8.67, 7.39, 119.79 ppm; 3.39 A): 1 out of 1 assignment used, quality = 0.97: H ARG 66 + H GLU 67 OK 97 99 100 98 2.6-2.8 209=75, 941/952=54...(13) Violated in 0 structures by 0.00 A. Peak 211 from n15no.peaks (3.80, 8.68, 119.18 ppm; 3.41 A): 2 out of 5 assignments used, quality = 1.00: HA ARG 66 + H ARG 66 OK 100 100 100 100 2.7-2.8 3.0=100 HA LEU 62 + H ARG 66 OK 78 92 93 92 3.0-4.3 2368/946=32, 203/4.6=28...(14) HD3 PRO 112 - H ARG 66 far 0 97 0 - 5.4-7.8 HA GLU 113 - H ARG 66 far 0 100 0 - 7.0-9.5 HA LYS 80 - H ARG 66 far 0 99 0 - 8.1-10.9 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 4 assignments used, quality = 0.93: HA LEU 65 + H ARG 66 OK 93 93 100 100 3.6-3.6 3.6=100 HA LEU 89 - H ARG 66 far 0 100 0 - 6.6-8.6 HA GLN 59 - H ARG 66 far 0 73 0 - 7.6-8.5 HA ALA 116 - H ARG 66 far 0 99 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 213 from n15no.peaks (4.10, 8.68, 119.18 ppm; 3.72 A): 1 out of 5 assignments used, quality = 0.93: HA ALA 63 + H ARG 66 OK 93 100 100 93 3.9-4.4 2319=66, 3.6/208=41...(7) HA GLN 64 - H ARG 66 far 0 90 0 - 4.7-5.0 HD2 PRO 112 - H ARG 66 far 0 60 0 - 5.8-8.4 HA TYR 52 - H ARG 66 far 0 100 0 - 9.1-10.6 HA ARG 74 - H ARG 66 far 0 63 0 - 9.8-12.0 Violated in 20 structures by 0.54 A. Peak 214 from n15no.peaks (4.11, 7.39, 119.79 ppm; 3.70 A): 1 out of 5 assignments used, quality = 0.76: HA GLN 64 + H GLU 67 OK 76 99 100 77 3.3-3.6 2454/950=38, 2466/951=35...(5) HA ALA 63 - H GLU 67 poor 19 97 25 77 4.3-4.9 213/210=49, 2422/949=23...(6) HD2 PRO 112 - H GLU 67 far 0 81 0 - 7.6-10.7 HA ARG 74 - H GLU 67 far 0 83 0 - 8.7-10.7 HA PHE 50 - H GLU 67 far 0 60 0 - 9.5-10.6 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 2 assignments used, quality = 0.89: HA GLU 67 + H GLU 67 OK 89 89 100 100 2.8-2.9 3.0=100 HA GLU 60 - H GLU 67 far 0 63 0 - 8.4-9.1 Violated in 0 structures by 0.00 A. Peak 217 from n15no.peaks (8.53, 7.39, 119.79 ppm; 3.47 A): 1 out of 2 assignments used, quality = 0.83: H LEU 68 + H GLU 67 OK 83 85 100 98 2.2-2.6 963=80, 973/3.3=46...(11) H LEU 89 - H GLU 67 far 0 73 0 - 8.0-10.3 Violated in 0 structures by 0.00 A. Peak 218 from n15no.peaks (3.13, 8.59, 120.69 ppm; 3.75 A): 1 out of 2 assignments used, quality = 0.97: HA CYS 69 + H CYS 69 OK 97 97 100 100 2.7-2.9 3.0=100 HB2 PHE 92 - H CYS 69 far 0 73 0 - 9.2-11.0 Violated in 0 structures by 0.00 A. Peak 219 from n15no.peaks (3.99, 8.31, 118.84 ppm; 3.36 A): 1 out of 2 assignments used, quality = 0.95: HA GLN 71 + H GLN 71 OK 95 95 100 100 2.7-2.9 2.9=100 HD2 PRO 75 - H GLN 71 far 0 99 0 - 5.0-7.1 Violated in 0 structures by 0.00 A. Peak 220 from n15no.peaks (4.20, 8.31, 118.84 ppm; 4.40 A): 1 out of 2 assignments used, quality = 0.85: HA GLU 67 + H GLN 71 OK 85 89 98 99 4.2-5.1 2481=79, 196/222=57...(7) HA3 GLY 39 - H GLN 71 far 0 90 0 - 8.7-13.0 Violated in 18 structures by 0.35 A. Peak 221 from n15no.peaks (3.62, 8.31, 118.84 ppm; 4.13 A): 1 out of 1 assignment used, quality = 0.99: HA ARG 70 + H GLN 71 OK 99 99 100 100 3.4-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 222 from n15no.peaks (7.97, 8.31, 118.84 ppm; 3.46 A): 1 out of 3 assignments used, quality = 0.89: H ARG 70 + H GLN 71 OK 89 95 100 95 2.4-2.8 3.2/276=53, 4.5=44...(9) H LEU 73 - H GLN 71 far 7 89 8 - 4.2-4.8 H GLU 41 - H GLN 71 far 0 96 0 - 7.7-11.8 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 2.3-2.6 224=100, 3453/3.3=59...(10) H ARG 103 - H GLU 99 far 0 98 0 - 5.6-6.8 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 = 0.98: H GLU 99 + H ILE 100 OK 98 100 100 98 2.3-2.6 223=74, 3.3/3453=49...(10) H GLU 99 - H ARG 103 far 0 99 0 - 5.6-6.8 Violated in 0 structures by 0.00 A. Peak 225 from n15no.peaks (8.31, 7.34, 117.18 ppm; 3.36 A): 1 out of 2 assignments used, quality = 0.98: H GLN 71 + H TRP 72 OK 98 99 100 99 2.4-2.9 193=94, 275/2341=46...(6) H TYR 52 - H ILE 100 far 0 73 0 - 9.6-11.1 Violated in 0 structures by 0.00 A. Peak 226 from n15no.peaks (7.98, 7.34, 117.18 ppm; 3.03 A): 2 out of 9 assignments used, quality = 0.98: H LEU 73 + H TRP 72 OK 88 93 100 95 2.1-2.5 315=66, 750/228=28...(12) H VAL 104 + H ARG 103 OK 85 88 100 97 2.5-2.8 486=70, 3569/3568=28...(16) H ARG 70 - H TRP 72 far 14 90 15 - 3.8-4.7 H VAL 104 - H ILE 100 far 0 83 0 - 5.5-7.0 H GLU 41 - H TRP 72 far 0 92 0 - 5.5-9.4 H ARG 124 - H ILE 100 far 0 60 0 - 6.3-9.9 H GLY 121 - H ARG 103 far 0 88 0 - 8.0-10.4 H ARG 124 - H ARG 103 far 0 65 0 - 8.1-11.7 H GLY 121 - H ILE 100 far 0 83 0 - 8.9-9.9 Violated in 0 structures by 0.00 A. Peak 227 from n15no.peaks (4.89, 7.34, 117.18 ppm; 3.85 A): 1 out of 1 assignment used, quality = 1.00: HA TRP 72 + H TRP 72 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 228 from n15no.peaks (2.77, 7.34, 117.18 ppm; 3.43 A): 1 out of 5 assignments used, quality = 0.99: HB3 TRP 72 + H TRP 72 OK 99 100 100 99 2.8-3.6 1.8/229=74, 2640=69...(10) QB TYR 52 - H ILE 100 far 0 75 0 - 7.4-8.9 HB2 ASP 37 - H TRP 72 far 0 71 0 - 8.2-13.0 HD3 ARG 78 - H TRP 72 far 0 100 0 - 9.3-15.9 QB TYR 52 - H ARG 103 far 0 80 0 - 9.8-11.3 Violated in 6 structures by 0.03 A. Peak 229 from n15no.peaks (3.33, 7.34, 117.18 ppm; 3.36 A): 1 out of 3 assignments used, quality = 0.96: HB2 TRP 72 + H TRP 72 OK 96 100 100 97 2.2-3.8 1.8/228=69, 2645=58...(8) QD ARG 123 - H ILE 100 far 0 90 0 - 5.5-7.2 QD ARG 123 - H ARG 103 far 0 94 0 - 8.3-10.1 Violated in 9 structures by 0.15 A. Peak 230 from n15no.peaks (8.07, 7.36, 117.12 ppm; 3.12 A): 1 out of 5 assignments used, quality = 0.91: H ALA 102 + H ARG 103 OK 91 98 100 93 2.4-2.8 2.9/242=52, 458=50...(9) H ALA 102 - H ILE 100 far 17 96 18 - 3.6-4.3 H GLY 106 - H ARG 103 far 0 99 0 - 4.1-5.1 H LEU 84 - H TRP 72 far 0 63 0 - 8.3-9.9 H GLY 106 - H ILE 100 far 0 97 0 - 8.5-9.9 Violated in 0 structures by 0.00 A. Peak 231 from n15no.peaks (8.51, 7.36, 117.18 ppm; 2.87 A): 1 out of 5 assignments used, quality = 0.94: H GLN 101 + H ILE 100 OK 94 95 100 99 2.2-2.5 454=84, 474/3.0=34...(18) H GLN 101 - H ARG 103 far 0 92 0 - 3.9-4.3 H LEU 68 - H TRP 72 far 0 90 0 - 6.3-7.7 H GLY 127 - H ARG 103 far 0 79 0 - 7.3-18.2 H GLY 127 - H ILE 100 far 0 83 0 - 8.0-17.0 Violated in 0 structures by 0.00 A. Peak 232 from n15no.peaks (0.89, 7.36, 117.18 ppm; 2.95 A): 3 out of 19 assignments used, quality = 1.00: QG2 ILE 100 + H ILE 100 OK 97 98 100 99 2.5-3.7 2.1/3495=44, 1617/3.0=43...(22) QD1 ILE 100 + H ILE 100 OK 96 97 100 99 1.8-3.3 2.1/233=48, 2.1/237=46...(21) QQG VAL 104 + H ARG 103 OK 76 81 98 96 3.2-3.7 2.8/486=46, 3501/244=29...(15) QD1 LEU 122 - H ARG 103 poor 20 75 40 66 2.3-4.5 3559/3.0=16...(10) ?HB3 LEU 73 - H TRP 72 far 9 89 10 - 3.7-5.6 QD1 LEU 122 - H ILE 100 far 2 78 3 - 3.8-6.1 QD2 LEU 122 - H ILE 100 far 0 76 0 - 4.0-7.4 QG2 ILE 100 - H ARG 103 far 0 96 0 - 4.0-5.0 HB3 LEU 96 - H ILE 100 far 0 60 0 - 4.1-6.7 QD2 LEU 122 - H ARG 103 far 0 73 0 - 4.2-6.1 QQG VAL 104 - H ILE 100 far 0 85 0 - 4.7-5.7 QD1 ILE 100 - H ARG 103 far 0 94 0 - 5.3-6.3 QD2 LEU 118 - H ARG 103 far 0 70 0 - 5.4-8.6 HB3 LEU 96 - H ARG 103 far 0 57 0 - 5.5-8.3 QD2 LEU 118 - H ILE 100 far 0 73 0 - 6.7-10.3 QG2 VAL 77 - H TRP 72 far 0 89 0 - 6.8-9.2 QD2 LEU 86 - H TRP 72 far 0 90 0 - 7.3-10.8 QG1 VAL 77 - H TRP 72 far 0 83 0 - 9.1-11.2 QG1 VAL 88 - H TRP 72 far 0 77 0 - 9.4-10.3 Violated in 0 structures by 0.00 A. Peak 233 from n15no.peaks (1.16, 7.36, 117.18 ppm; 3.49 A): 1 out of 4 assignments used, quality = 1.00: HG13 ILE 100 + H ILE 100 OK 100 100 100 100 1.4-3.6 3490=70, 1.8/237=67...(18) HG13 ILE 100 - H ARG 103 far 0 98 0 - 5.2-6.6 HG3 LYS 80 - H TRP 72 far 0 89 0 - 9.1-13.9 Violated in 1 structures by 0.01 A. Peak 234 from n15no.peaks (0.56, 7.36, 117.18 ppm; 4.55 A): 2 out of 3 assignments used, quality = 0.99: QD1 LEU 96 + H ILE 100 OK 92 92 100 100 3.8-5.2 1609/4.0=70, 2.1/284=65...(13) QD1 LEU 96 + H ARG 103 OK 88 89 100 99 3.9-5.3 725/486=64, 3331/244=58...(10) Violated in 6 structures by 0.02 A. Peak 235 from n15no.peaks (1.82, 7.36, 117.18 ppm; 2.88 A): 2 out of 12 assignments used, quality = 0.99: HB ILE 100 + H ILE 100 OK 99 100 100 99 2.4-3.6 3495=49, 1136/454=40...(20) HG2 ARG 103 + H ARG 103 OK 48 87 58 95 2.1-4.6 1.8/3562=38, 3.0/3568=35...(13) HG2 ARG 103 - H ILE 100 far 0 90 0 - 4.3-8.5 HB ILE 100 - H ARG 103 far 0 99 0 - 4.6-5.2 HG2 ARG 123 - H ILE 100 far 0 100 0 - 5.4-8.5 HG LEU 84 - H TRP 72 far 0 90 0 - 5.9-9.0 HB3 ARG 74 - H TRP 72 far 0 71 0 - 6.0-7.0 HG LEU 87 - H TRP 72 far 0 87 0 - 6.4-7.7 HB3 GLU 41 - H TRP 72 far 0 67 0 - 7.0-11.8 HG2 ARG 123 - H ARG 103 far 0 98 0 - 8.5-11.2 HB3 ARG 124 - H ILE 100 far 0 87 0 - 9.0-13.2 HG LEU 86 - H TRP 72 far 0 84 0 - 9.7-12.8 Violated in 14 structures by 0.21 A. Peak 237 from n15no.peaks (1.58, 7.36, 117.18 ppm; 3.14 A): 2 out of 8 assignments used, quality = 0.98: HG12 ILE 100 + H ILE 100 OK 97 100 98 100 1.5-3.3 1.8/233=59, 3492=56...(20) QG ARG 74 + H TRP 72 OK 21 89 40 58 3.3-5.6 286/193=28, 1265/2671=25 QB ALA 43 - H TRP 72 poor 17 51 33 - 3.1-5.0 ?HB3 LEU 73 - H TRP 72 poor 15 41 38 - 3.7-5.6 HB3 LEU 122 - H ILE 100 far 0 96 0 - 4.9-6.7 HB3 LEU 122 - H ARG 103 far 0 93 0 - 4.9-7.2 HG12 ILE 100 - H ARG 103 far 0 98 0 - 5.2-6.7 QG ARG 66 - H TRP 72 far 0 85 0 - 7.5-9.6 Violated in 6 structures by 0.02 A. Peak 238 from n15no.peaks (4.01, 7.36, 117.18 ppm; 3.08 A): 2 out of 3 assignments used, quality = 1.00: HA ILE 100 + H ILE 100 OK 100 100 100 100 2.9-2.9 3.0=100 HA ILE 100 + H ARG 103 OK 83 98 98 87 2.9-3.8 3455/3.8=28, 3496=27...(9) HD2 PRO 75 - H TRP 72 far 0 78 0 - 4.7-7.2 Violated in 0 structures by 0.00 A. Peak 239 from n15no.peaks (4.17, 7.36, 117.12 ppm; 2.92 A): 2 out of 9 assignments used, quality = 0.98: HA ARG 103 + H ARG 103 OK 92 92 100 100 2.8-2.9 3.0=97, 3.0/3568=36...(12) HA GLU 99 + H ILE 100 OK 80 87 100 92 3.5-3.6 3.6=55, 2.5/3453=36...(8) HA PRO 98 - H ILE 100 far 0 97 0 - 4.4-5.0 HA GLU 99 - H ARG 103 far 0 90 0 - 4.8-6.2 HA PRO 98 - H ARG 103 far 0 99 0 - 5.2-6.4 HA LEU 118 - H ARG 103 far 0 71 0 - 6.7-9.2 HA ARG 103 - H ILE 100 far 0 89 0 - 6.9-8.1 HA LEU 118 - H ILE 100 far 0 68 0 - 9.6-10.4 HA GLU 76 - H TRP 72 far 0 60 0 - 10.0-11.6 Violated in 0 structures by 0.00 A. Peak 240 from n15no.peaks (3.24, 7.36, 117.12 ppm; 3.41 A): 2 out of 8 assignments used, quality = 0.96: HD3 PRO 97 + H ILE 100 OK 90 99 93 98 3.5-4.7 2.3/3418=41, 3.0/246=41...(13) QD ARG 103 + H ARG 103 OK 59 99 60 99 2.5-4.6 3552/3.0=46, 3.4/3568=45...(17) QD ARG 103 - H ILE 100 far 7 97 8 - 4.1-8.6 HD2 ARG 70 - H TRP 72 far 0 90 0 - 4.6-5.9 HA LEU 73 - H TRP 72 far 0 95 0 - 4.7-5.0 HD3 PRO 97 - H ARG 103 far 0 100 0 - 6.8-8.1 QD ARG 46 - H TRP 72 far 0 82 0 - 6.8-10.9 QD ARG 124 - H ILE 100 far 0 85 0 - 8.7-12.8 Violated in 10 structures by 0.07 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: QB ARG 70 - H TRP 72 far 0 60 0 - 4.2-5.3 HG LEU 122 - H ARG 103 far 0 87 0 - 4.3-7.6 HB3 GLN 101 - H ILE 100 far 0 99 0 - 4.4-5.7 HB3 GLN 101 - H ARG 103 far 0 100 0 - 4.4-5.3 HB VAL 104 - H ARG 103 far 0 95 0 - 4.6-5.6 QB ARG 123 - H ILE 100 far 0 77 0 - 5.1-8.1 HB3 GLU 125 - H ILE 100 far 0 85 0 - 5.3-12.5 HG LEU 122 - H ILE 100 far 0 83 0 - 6.3-8.6 HB VAL 104 - H ILE 100 far 0 92 0 - 6.6-9.1 HG LEU 118 - H ARG 103 far 0 87 0 - 6.9-9.3 QB ARG 46 - H TRP 72 far 0 55 0 - 6.9-9.7 HB3 PRO 126 - H ILE 100 far 0 57 0 - 7.2-18.5 HB2 LEU 93 - H ARG 103 far 0 78 0 - 7.2-9.3 HB3 PRO 126 - H ARG 103 far 0 60 0 - 7.5-19.6 HB3 GLU 125 - H ARG 103 far 0 89 0 - 7.7-13.1 QB ARG 123 - H ARG 103 far 0 81 0 - 7.7-10.6 HB2 LEU 93 - H ILE 100 far 0 75 0 - 8.6-10.4 HB2 LEU 65 - H TRP 72 far 0 93 0 - 9.0-11.3 QB ARG 46 - H ARG 403 far 0 63 0 - 9.2-37.6 HG LEU 118 - H ILE 100 far 0 83 0 - 9.8-10.9 Violated in 20 structures by 0.99 A. Peak 242 from n15no.peaks (1.44, 7.36, 117.12 ppm; 3.01 A): 1 out of 7 assignments used, quality = 0.94: QB ALA 102 + H ARG 103 OK 94 100 100 94 2.8-3.0 1794=79, 2.9/230=46...(5) ?HB3 LEU 73 - H TRP 72 far 11 63 18 - 3.7-5.6 QB ALA 102 - H ILE 100 far 0 98 0 - 4.4-5.3 HB3 LEU 118 - H ARG 103 far 0 76 0 - 4.6-7.6 QB ALA 42 - H TRP 72 far 0 95 0 - 7.5-9.1 HB3 LEU 118 - H ILE 100 far 0 73 0 - 7.9-9.7 QB ALA 55 - H ILE 100 far 0 95 0 - 9.6-12.4 Violated in 1 structures by 0.00 A. Peak 243 from n15no.peaks (2.35, 7.36, 117.18 ppm; 3.58 A): 1 out of 7 assignments used, quality = 0.92: QG GLU 99 + H ILE 100 OK 92 93 100 98 1.8-2.8 2.1/3453=62, 3450=55...(10) HG2 GLN 101 - H ILE 100 far 4 78 5 - 4.0-6.7 HG2 GLN 101 - H ARG 103 far 0 75 0 - 4.8-6.7 QG GLU 99 - H ARG 103 far 0 90 0 - 4.9-6.7 HB2 LEU 87 - H TRP 72 far 0 58 0 - 7.4-9.9 HG2 GLU 67 - H TRP 72 far 0 65 0 - 7.6-9.0 HB VAL 88 - H TRP 72 far 0 49 0 - 8.8-11.5 Violated in 0 structures by 0.00 A. Peak 244 from n15no.peaks (3.57, 7.36, 117.12 ppm; 3.80 A): 1 out of 3 assignments used, quality = 0.94: HA GLN 101 + H ARG 103 OK 94 97 100 97 3.5-4.4 3.6/230=59, 738/486=51...(9) HA GLN 101 - H ILE 100 far 0 94 0 - 4.8-5.1 HD3 PRO 109 - H ARG 103 far 0 65 0 - 8.2-10.4 Violated in 18 structures by 0.35 A. Peak 245 from n15no.peaks (3.82, 7.36, 117.12 ppm; 4.01 A): 2 out of 14 assignments used, quality = 0.69: HD2 PRO 97 + H ILE 100 OK 61 97 63 100 3.6-5.2 2.3/3418=59, 3.0/246=57...(11) HD3 PRO 98 + H ILE 100 OK 22 94 30 77 4.8-5.7 3.8/246=47, 3.6/3435=32...(5) HA VAL 104 - H ARG 103 far 0 65 0 - 5.1-5.4 QA GLY 128 - H ARG 103 far 0 93 0 - 5.9-19.1 HA GLU 54 - H ILE 100 far 0 97 0 - 6.0-9.3 HD2 PRO 40 - H TRP 72 far 0 72 0 - 6.3-10.1 HD2 PRO 97 - H ARG 103 far 0 99 0 - 6.5-9.4 HA ARG 66 - H TRP 72 far 0 65 0 - 7.3-8.5 QA GLY 128 - H ILE 100 far 0 90 0 - 7.7-18.5 HA VAL 104 - H ILE 100 far 0 62 0 - 8.0-9.8 HD3 PRO 98 - H ARG 103 far 0 97 0 - 8.3-9.2 HA GLU 81 - H TRP 72 far 0 91 0 - 8.9-14.4 HD2 PRO 126 - H ILE 100 far 0 99 0 - 9.6-16.2 HA ARG 48 - H TRP 72 far 0 90 0 - 9.9-11.6 Violated in 19 structures by 0.38 A. Peak 246 from n15no.peaks (2.60, 7.36, 117.12 ppm; 4.15 A): 1 out of 5 assignments used, quality = 0.76: HB2 PRO 97 + H ILE 100 OK 76 77 100 99 3.1-3.6 2.3/3418=63, 3.0/245=47...(9) HB2 CYS 69 - H TRP 72 far 0 95 0 - 5.2-6.2 HD3 ARG 44 - H TRP 72 far 0 94 0 - 5.3-8.7 HB2 PRO 97 - H ARG 103 far 0 81 0 - 7.3-8.5 HG2 MET 83 - H TRP 72 far 0 92 0 - 9.5-11.3 Violated in 0 structures by 0.00 A. Peak 247 from n15no.peaks (3.11, 7.34, 117.18 ppm; 4.06 A): 1 out of 1 assignment used, quality = 0.91: HA CYS 69 + H TRP 72 OK 91 100 100 91 3.1-3.9 2553/228=45, 2638/229=35...(7) Violated in 2 structures by 0.01 A. Peak 248 from n15no.peaks (7.37, 10.32, 129.30 ppm; 4.07 A): 3 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 HH2 TRP 72 + HE1 TRP 72 OK 57 63 100 91 5.0-5.0 5.0=55, ~119=36...(9) H TRP 72 + HE1 TRP 72 OK 27 73 43 87 3.8-6.7 ~50=36, 1652/258=32...(8) QE PHE 47 - HE1 TRP 72 poor 10 100 40 26 3.1-8.6 312/253=8, 2524/256=6...(7) H GLU 67 - HE1 TRP 72 far 0 87 0 - 7.7-13.7 Violated in 0 structures by 0.00 A. Peak 249 from n15no.peaks (7.18, 10.32, 129.30 ppm; 3.70 A): 1 out of 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 - 4.6-10.1 H LEU 86 - HE1 TRP 72 far 0 95 0 - 9.0-11.0 Violated in 0 structures by 0.00 A. Peak 250 from n15no.peaks (4.51, 10.32, 129.30 ppm; 5.31 A): 0 out of 1 assignment used, quality = 0.00: HA LEU 87 - HE1 TRP 72 far 4 85 5 - 6.0-10.0 Violated in 20 structures by 3.18 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: HB3 TRP 72 + HE1 TRP 72 OK 92 93 100 98 4.8-5.0 5.3=71, ~50=50...(10) QB PRO 40 + HE1 TRP 72 OK 74 95 80 98 2.8-6.2 1567/2.6=68, ~221=59...(10) HA ARG 44 + HE1 TRP 72 OK 45 90 50 99 2.7-7.2 4.0/263=45, 3.0/256=44...(15) HD3 ARG 78 - HE1 TRP 72 far 0 76 0 - 7.6-16.7 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 10 57 18 - 4.5-8.5 HG2 GLU 41 - HE1 TRP 72 far 0 85 0 - 6.3-10.2 HB VAL 88 - HE1 TRP 72 far 0 68 0 - 7.1-13.2 HB2 GLN 64 - HE1 TRP 72 far 0 93 0 - 9.7-16.8 Violated in 17 structures by 1.56 A. Peak 253 from n15no.peaks (2.59, 10.32, 129.30 ppm; 4.75 A): 2 out of 4 assignments used, quality = 0.85: HD3 ARG 44 + HE1 TRP 72 OK 78 78 100 100 2.0-4.2 186/2.8=63, ~185=55...(13) HB2 CYS 69 + HE1 TRP 72 OK 33 92 43 83 3.5-9.1 ~188=58, ~2537=41...(7) HG2 MET 83 - HE1 TRP 72 far 0 98 0 - 7.0-11.6 HB3 PHE 50 - HE1 TRP 72 far 0 63 0 - 9.0-14.9 Violated in 0 structures by 0.00 A. Peak 255 from n15no.peaks (1.34, 10.32, 129.30 ppm; 5.01 A): 1 out of 3 assignments used, quality = 0.82: ?HB3 LEU 73 + HE1 TRP 72 OK 82 83 100 98 2.9-5.7 191/2.8=98 HB3 LEU 65 - HE1 TRP 72 far 0 100 0 - 7.4-15.1 HB3 LEU 86 - HE1 TRP 72 far 0 99 0 - 8.3-11.0 Violated in 5 structures by 0.12 A. Peak 256 from n15no.peaks (1.52, 10.32, 129.30 ppm; 5.17 A): 2 out of 6 assignments used, quality = 0.77: HB2 ARG 44 + HE1 TRP 72 OK 70 89 80 99 2.3-7.3 3.0/263=64, 3.6/1836=56...(11) HB3 LEU 68 + HE1 TRP 72 OK 21 100 43 50 3.5-11.1 ~53=47, 2524/248=3, 1152/251=1 HB3 ARG 78 - HE1 TRP 72 far 0 98 0 - 8.4-15.5 HG3 ARG 70 - HE1 TRP 72 far 0 98 0 - 8.4-12.2 HB3 LYS 80 - HE1 TRP 72 far 0 81 0 - 8.4-13.9 Violated in 7 structures by 0.32 A. Peak 258 from n15no.peaks (1.61, 10.32, 129.30 ppm; 5.13 A): 1 out of 7 assignments used, quality = 0.79: QB ALA 43 + HE1 TRP 72 OK 79 99 80 100 3.6-7.0 223/2.6=98, 2633/5.3=54...(10) QG ARG 48 - HE1 TRP 72 poor 20 100 20 - 4.4-10.4 ?HB3 LEU 73 - HE1 TRP 72 lone 6 46 100 12 2.9-5.7 2635/5.3=6, 125/5.3=6 QG ARG 74 - HE1 TRP 72 far 2 60 3 - 5.8-9.0 HG LEU 45 - HE1 TRP 72 far 0 100 0 - 6.7-11.6 QG ARG 66 - HE1 TRP 72 far 0 73 0 - 8.7-13.7 HG2 LYS 80 - HE1 TRP 72 far 0 99 0 - 9.1-14.7 Violated in 12 structures by 0.55 A. Peak 259 from n15no.peaks (0.89, 10.32, 129.30 ppm; 4.48 A): 1 out of 5 assignments used, quality = 0.73: ?HB3 LEU 73 + HE1 TRP 72 OK 73 100 75 98 2.9-5.7 224/2.6=93, 193/2.8=52 QD2 LEU 86 - HE1 TRP 72 far 0 100 0 - 5.4-8.0 QG2 VAL 77 - HE1 TRP 72 far 0 99 0 - 6.9-10.9 QG1 VAL 88 - HE1 TRP 72 far 0 95 0 - 7.8-11.9 QG1 VAL 77 - HE1 TRP 72 far 0 98 0 - 8.3-13.2 Violated in 9 structures by 0.28 A. Peak 260 from n15no.peaks (0.68, 10.32, 129.30 ppm; 4.54 A): 1 out of 2 assignments used, quality = 0.72: ?HB3 LEU 73 + HE1 TRP 72 OK 72 91 80 98 2.9-5.7 225/2.6=96, 194/2.8=52 QD1 LEU 86 - HE1 TRP 72 far 0 92 0 - 5.5-8.6 Violated in 8 structures by 0.26 A. Peak 261 from n15no.peaks (0.29, 10.32, 129.30 ppm; 4.77 A): 2 out of 4 assignments used, quality = 0.95: HB3 ARG 44 + HE1 TRP 72 OK 82 100 83 100 1.8-6.3 3.0/263=55, 1.8/256=53...(16) QD1 LEU 73 + HE1 TRP 72 OK 71 98 73 100 2.5-6.1 2.1/262=70, 3.1/259=69...(24) ?HB3 LEU 73 - HE1 TRP 72 poor 18 41 98 45 2.9-5.7 1777/262=17, 226/2.6=10...(7) QD2 LEU 62 - HE1 TRP 72 far 0 100 0 - 9.9-14.1 Violated in 1 structures by 0.00 A. Peak 262 from n15no.peaks (-0.64, 10.32, 129.30 ppm; 5.03 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + HE1 TRP 72 OK 100 100 100 100 2.3-5.2 1791=95, 198/2.8=86...(20) Violated in 2 structures by 0.01 A. Peak 263 from n15no.peaks (-0.75, 10.32, 129.30 ppm; 5.40 A): 1 out of 1 assignment used, quality = 0.92: HG3 ARG 44 + HE1 TRP 72 OK 92 100 93 100 2.7-6.4 199/2.8=88, 3.0/1836=67...(16) Violated in 6 structures by 0.13 A. Peak 264 from n15no.peaks (1.79, 10.32, 129.30 ppm; 4.94 A): 1 out of 9 assignments used, quality = 0.35: HG LEU 87 + HE1 TRP 72 OK 35 85 43 97 3.5-6.8 190/2.8=64, ~8227=57...(7) QE MET 83 - HE1 TRP 72 poor 18 90 20 - 4.5-7.8 HB3 GLU 41 - HE1 TRP 72 far 7 99 8 - 5.2-9.4 HG LEU 84 - HE1 TRP 72 far 3 60 5 - 5.2-11.4 QB ARG 48 - HE1 TRP 72 far 0 99 0 - 6.0-10.2 HG LEU 86 - HE1 TRP 72 far 0 90 0 - 7.3-10.3 HB2 LEU 86 - HE1 TRP 72 far 0 71 0 - 7.4-11.3 HB3 ARG 74 - HE1 TRP 72 far 0 99 0 - 7.9-10.3 HG2 ARG 78 - HE1 TRP 72 far 0 81 0 - 8.8-14.6 Violated in 14 structures by 1.25 A. Peak 265 from n15no.peaks (2.71, 6.72, 111.66 ppm; 3.87 A): 1 out of 4 assignments used, quality = 0.99: HG2 GLN 71 + HE22 GLN 71 OK 99 99 100 100 2.3-3.6 3.5=100 QB PRO 40 - HE22 GLN 71 far 0 76 0 - 5.8-11.3 HA ARG 44 - HE22 GLN 71 far 0 83 0 - 8.1-11.0 HG2 GLN 64 - HE22 GLN 71 far 0 95 0 - 8.5-12.1 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 2.1-3.6 3.5=100 QB PRO 40 - HE21 GLN 71 far 0 76 0 - 5.7-11.7 HA ARG 44 - HE21 GLN 71 far 0 83 0 - 8.1-11.8 HG2 GLN 64 - HE21 GLN 71 far 0 95 0 - 9.2-11.5 Violated in 0 structures by 0.00 A. Peak 267 from n15no.peaks (2.42, 6.72, 111.66 ppm; 3.93 A): 1 out of 1 assignment used, quality = 0.71: HG3 GLN 71 + HE22 GLN 71 OK 71 71 100 100 2.3-3.8 3.5=100 Violated in 2 structures by 0.01 A. Peak 268 from n15no.peaks (2.25, 6.72, 111.66 ppm; 4.00 A): 1 out of 4 assignments used, quality = 0.97: HG3 GLU 67 + HE22 GLN 71 OK 97 100 98 100 2.1-4.1 270/1.7=81, 1.8/2471=64...(9) HB2 PRO 38 - HE22 GLN 71 far 0 96 0 - 7.4-18.6 HB2 GLN 64 - HE22 GLN 71 far 0 63 0 - 7.9-10.3 HG2 PRO 40 - HE22 GLN 71 far 0 96 0 - 8.1-15.0 Violated in 2 structures by 0.07 A. Peak 269 from n15no.peaks (2.43, 7.86, 111.66 ppm; 3.70 A): 1 out of 1 assignment used, quality = 0.85: HG3 GLN 71 + HE21 GLN 71 OK 85 85 100 100 2.2-3.8 3.5=100 Violated in 9 structures by 0.02 A. Peak 270 from n15no.peaks (2.25, 7.86, 111.66 ppm; 3.80 A): 1 out of 4 assignments used, quality = 1.00: HG3 GLU 67 + HE21 GLN 71 OK 100 100 100 100 2.0-3.9 2469=70, 268/1.7=69...(9) HB2 GLN 64 - HE21 GLN 71 far 0 63 0 - 7.9-10.2 HG2 PRO 40 - HE21 GLN 71 far 0 96 0 - 8.2-15.3 HB2 PRO 38 - HE21 GLN 71 far 0 96 0 - 8.5-18.3 Violated in 5 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 = 0.99: HG2 GLN 71 + H GLN 71 OK 99 99 100 100 1.6-2.6 2624=78, 2.5/275=66...(10) QB PRO 40 - H GLN 71 far 6 76 8 - 4.2-8.1 HA ARG 44 - H GLN 71 far 0 83 0 - 6.3-8.2 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 1 assignment used, quality = 0.94: HG3 GLN 71 + H GLN 71 OK 94 95 100 100 2.0-3.4 2628=79, 1.8/271=79...(7) Violated in 0 structures by 0.00 A. Peak 273 from n15no.peaks (3.15, 8.31, 118.84 ppm; 4.48 A): 1 out of 3 assignments used, quality = 0.96: HD3 ARG 70 + H GLN 71 OK 96 97 100 100 2.6-4.7 3.2/276=79, 1.8/274=78...(10) HD3 PRO 75 - H GLN 71 far 4 71 5 - 5.1-7.0 HD2 ARG 44 - H GLN 71 far 0 57 0 - 7.9-12.1 Violated in 6 structures by 0.02 A. Peak 274 from n15no.peaks (3.25, 8.31, 118.84 ppm; 4.49 A): 1 out of 5 assignments used, quality = 0.81: HD2 ARG 70 + H GLN 71 OK 81 81 100 100 2.4-4.7 3.2/276=80, 1.8/273=78...(9) HB2 PHE 47 - H GLN 71 far 2 73 3 - 5.4-8.0 HA LEU 73 - H GLN 71 far 0 93 0 - 6.8-7.4 QD ARG 46 - H GLN 71 far 0 100 0 - 7.1-10.7 HB2 PHE 50 - H GLN 71 far 0 97 0 - 10.0-11.5 Violated in 4 structures by 0.02 A. Peak 275 from n15no.peaks (2.13, 8.31, 118.84 ppm; 3.08 A): 1 out of 5 assignments used, quality = 0.96: QB GLN 71 + H GLN 71 OK 96 97 100 99 2.4-2.7 3.2=87, 2.5/271=50...(10) QB GLU 67 - H GLN 71 far 0 98 0 - 5.2-6.1 HG3 PRO 40 - H GLN 71 far 0 83 0 - 6.2-11.4 HB3 GLN 64 - H GLN 71 far 0 97 0 - 9.1-10.2 HG3 MET 83 - H GLN 71 far 0 85 0 - 9.3-12.0 Violated in 0 structures by 0.00 A. Peak 276 from n15no.peaks (2.00, 8.31, 118.84 ppm; 3.35 A): 1 out of 3 assignments used, quality = 0.68: QB ARG 70 + H GLN 71 OK 68 71 100 97 2.3-3.5 4.0=58, 3.2/222=48...(10) QG PRO 75 - H GLN 71 far 0 89 0 - 5.2-7.9 QB GLU 76 - H GLN 71 far 0 95 0 - 8.0-9.8 Violated in 5 structures by 0.03 A. Peak 277 from n15no.peaks (0.75, 8.31, 118.84 ppm; 4.66 A): 1 out of 5 assignments used, quality = 0.37: QD1 LEU 84 + H GLN 71 OK 37 93 40 100 4.9-6.2 2996/3.6=74, 8321/222=70...(8) ?HB3 LEU 73 - H GLN 71 poor 14 96 48 30 4.8-7.5 990/222=18, 2573/4.0=10 QD1 LEU 87 - H GLN 71 far 5 93 5 - 4.7-8.3 QD1 LEU 65 - H GLN 71 far 0 100 0 - 9.0-10.4 QD2 LEU 45 - H GLN 71 far 0 73 0 - 9.7-12.2 Violated in 20 structures by 1.17 A. Peak 278 from n15no.peaks (0.97, 8.31, 118.84 ppm; 4.54 A): 2 out of 4 assignments used, quality = 0.75: QD2 LEU 68 + H GLN 71 OK 61 100 65 93 3.9-5.9 809/2516=66, 2507/271=61...(5) ?HB3 LEU 73 + H GLN 71 OK 37 100 43 87 4.8-7.5 1904/3.6=69, 991/222=28...(4) QD2 LEU 87 - H GLN 71 far 3 60 5 - 5.4-9.0 HG LEU 65 - H GLN 71 far 0 99 0 - 9.5-11.2 Violated in 17 structures by 0.31 A. Peak 279 from n15no.peaks (2.13, 7.86, 111.66 ppm; 3.98 A): 2 out of 4 assignments used, quality = 0.98: QB GLN 71 + HE21 GLN 71 OK 97 97 100 100 2.6-4.3 3.9=100 QB GLU 67 + HE21 GLN 71 OK 27 98 28 99 3.8-5.8 2.5/270=69, 2.5/2473=64...(9) HB3 GLN 64 - HE21 GLN 71 far 0 97 0 - 6.9-9.1 HG3 PRO 40 - HE21 GLN 71 far 0 83 0 - 8.1-15.0 Violated in 8 structures by 0.04 A. Peak 280 from n15no.peaks (2.13, 6.72, 111.66 ppm; 4.11 A): 2 out of 4 assignments used, quality = 0.99: QB GLN 71 + HE22 GLN 71 OK 97 97 100 100 3.5-4.3 3.9=100 QB GLU 67 + HE22 GLN 71 OK 68 98 70 99 3.6-5.9 2.5/268=68, 2.5/2471=59...(9) HB3 GLN 64 - HE22 GLN 71 far 0 97 0 - 6.7-10.4 HG3 PRO 40 - HE22 GLN 71 far 0 83 0 - 8.2-14.6 Violated in 5 structures by 0.01 A. Peak 281 from n15no.peaks (0.97, 6.72, 111.66 ppm; 4.69 A): 1 out of 4 assignments used, quality = 0.96: QD2 LEU 68 + HE22 GLN 71 OK 96 100 98 98 2.2-5.0 282/1.7=71, 2507/3.5=64...(7) QD2 LEU 87 - HE22 GLN 71 far 0 60 0 - 8.6-12.4 HG LEU 65 - HE22 GLN 71 far 0 99 0 - 9.5-13.3 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 = 1.00: QD2 LEU 68 + HE21 GLN 71 OK 100 100 100 100 2.4-5.6 281/1.7=88, 2507/3.5=72...(7) QD2 LEU 87 - HE21 GLN 71 far 0 60 0 - 9.6-13.4 HG LEU 65 - HE21 GLN 71 far 0 99 0 - 9.7-13.1 Violated in 4 structures by 0.06 A. Peak 283 from n15no.peaks (0.30, 7.34, 117.18 ppm; 5.13 A): 3 out of 3 assignments used, quality = 0.85: QD1 LEU 73 + H TRP 72 OK 70 85 83 99 2.9-6.2 2.1/1341=81, 1928/315=71...(11) HB3 ARG 44 + H TRP 72 OK 37 100 45 82 4.7-8.2 1825/1652=43, 226/5.8=32...(8) ?HB3 LEU 73 + H TRP 72 OK 21 42 100 51 3.7-5.6 1777/1341=17, 755/315=9...(9) Violated in 0 structures by 0.00 A. Peak 284 from n15no.peaks (-0.08, 7.36, 117.12 ppm; 4.86 A): 1 out of 2 assignments used, quality = 0.98: QD2 LEU 96 + H ILE 100 OK 98 98 100 100 2.7-4.8 3465/4.0=77...(15) QD2 LEU 96 - H ARG 103 far 2 100 3 - 4.6-6.6 Violated in 1 structures by 0.02 A. Peak 285 from n15no.peaks (1.76, 8.31, 118.84 ppm; 4.03 A): 1 out of 6 assignments used, quality = 0.94: HG2 ARG 70 + H GLN 71 OK 94 95 100 100 1.9-4.5 2.5/276=79, 1195/3.6=54...(9) ?HB3 LEU 73 - H GLN 71 far 3 28 10 - 4.8-7.5 QE MET 83 - H GLN 71 far 0 90 0 - 6.0-8.9 QB LEU 84 - H GLN 71 far 0 100 0 - 6.6-8.7 QD LYS 80 - H GLN 71 far 0 90 0 - 7.7-12.8 QB ARG 48 - H GLN 71 far 0 71 0 - 9.6-11.5 Violated in 8 structures by 0.12 A. Peak 286 from n15no.peaks (1.57, 8.31, 118.84 ppm; 4.17 A): 1 out of 4 assignments used, quality = 0.21: QG ARG 74 + H GLN 71 OK 21 93 43 54 4.6-6.8 2655/3.6=47, 237/193=12 ?HB3 LEU 73 - H GLN 71 poor 13 52 25 - 4.8-7.5 QG ARG 66 - H GLN 71 far 0 85 0 - 6.2-7.8 QB ALA 63 - H GLN 71 far 0 76 0 - 9.9-10.4 Violated in 20 structures by 1.10 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 - 8.1-19.7 Violated in 20 structures by 11.59 A. Peak 289 from n15no.peaks (8.35, 7.99, 115.01 ppm; 3.55 A): 1 out of 2 assignments used, quality = 1.00: H ARG 74 + H LEU 73 OK 100 100 100 100 2.2-3.2 290=100, 997/4.0=43...(13) H ARG 48 - H LEU 73 far 0 76 0 - 8.7-11.0 Violated in 0 structures by 0.00 A. Peak 290 from n15no.peaks (7.99, 8.35, 112.81 ppm; 3.52 A): 1 out of 3 assignments used, quality = 1.00: H LEU 73 + H ARG 74 OK 100 100 100 100 2.2-3.2 289=98, 4.0/997=43...(13) H ARG 70 - H ARG 74 far 3 60 5 - 4.0-5.4 H GLU 41 - H ARG 74 far 0 63 0 - 8.1-11.0 Violated in 0 structures by 0.00 A. Peak 291 from n15no.peaks (7.35, 8.35, 112.81 ppm; 4.43 A): 1 out of 3 assignments used, quality = 0.98: H TRP 72 + H ARG 74 OK 98 100 100 98 2.8-4.0 315/290=58, 2671/3.0=57...(10) HZ2 TRP 72 - H ARG 74 far 0 93 0 - 7.1-8.1 QE PHE 47 - H ARG 74 far 0 87 0 - 7.1-9.3 Violated in 0 structures by 0.00 A. Peak 292 from n15no.peaks (9.83, 8.35, 112.81 ppm; 4.81 A): 1 out of 1 assignment used, quality = 0.97: H GLU 76 + H ARG 74 OK 97 100 98 99 4.7-5.5 305=77, 310/313=64...(9) Violated in 20 structures by 0.44 A. Peak 293 from n15no.peaks (8.02, 7.78, 114.15 ppm; 3.05 A): 1 out of 2 assignments used, quality = 1.00: H ARG 78 + H VAL 77 OK 100 100 100 100 1.6-2.0 295=100, 1027/1737=41...(10) H LEU 84 - H VAL 77 far 0 68 0 - 7.6-9.2 Violated in 0 structures by 0.00 A. Peak 294 from n15no.peaks (9.83, 7.78, 114.15 ppm; 3.23 A): 1 out of 1 assignment used, quality = 0.98: H GLU 76 + H VAL 77 OK 98 100 100 98 2.4-2.6 307=77, 3.2/1017=41...(9) Violated in 0 structures by 0.00 A. Peak 295 from n15no.peaks (7.78, 8.03, 122.12 ppm; 2.90 A): 1 out of 1 assignment used, quality = 0.98: H VAL 77 + H ARG 78 OK 98 100 100 99 1.6-2.0 293=86, 1737/1027=38...(10) Violated in 0 structures by 0.00 A. Peak 296 from n15no.peaks (9.83, 8.03, 122.12 ppm; 4.00 A): 1 out of 1 assignment used, quality = 1.00: H GLU 76 + H ARG 78 OK 100 100 100 100 3.7-4.1 306=83, 294/295=74...(8) Violated in 9 structures by 0.04 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 1.5-4.3 4.6=100 Violated in 0 structures by 0.00 A. Peak 298 from n15no.peaks (4.62, 8.03, 122.12 ppm; 3.94 A): 1 out of 1 assignment used, quality = 0.97: HA ARG 78 + H ARG 78 OK 97 97 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 299 from n15no.peaks (4.39, 8.03, 122.12 ppm; 3.63 A): 0 out of 0 assignments used, quality = 0.00: Peak 300 from n15no.peaks (4.18, 8.03, 122.12 ppm; 4.58 A): 1 out of 1 assignment used, quality = 0.94: HA GLU 76 + H ARG 78 OK 94 95 100 99 4.1-4.7 3.6/295=82, 3.0/296=75...(4) Violated in 1 structures by 0.03 A. Peak 301 from n15no.peaks (3.99, 8.03, 122.12 ppm; 4.92 A): 0 out of 2 assignments used, quality = 0.00: HB3 SER 79 - H ARG 78 far 5 100 5 - 3.9-6.8 HD2 PRO 75 - H ARG 78 far 2 100 3 - 5.8-6.7 Violated in 19 structures by 0.70 A. Peak 302 from n15no.peaks (4.41, 7.78, 114.15 ppm; 3.39 A): 1 out of 1 assignment used, quality = 0.95: HA VAL 77 + H VAL 77 OK 95 95 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 303 from n15no.peaks (4.19, 7.78, 114.15 ppm; 3.87 A): 1 out of 1 assignment used, quality = 0.99: HA GLU 76 + H VAL 77 OK 99 99 100 100 3.2-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 304 from n15no.peaks (3.99, 7.78, 114.15 ppm; 5.12 A): 1 out of 3 assignments used, quality = 0.64: HD2 PRO 75 + H VAL 77 OK 64 100 68 95 4.9-6.3 310/294=74, 1735/1737=66...(4) HB3 SER 79 - H VAL 77 far 2 100 3 - 3.9-8.6 HA GLN 71 - H VAL 77 far 0 90 0 - 9.2-12.0 Violated in 19 structures by 0.66 A. Peak 305 from n15no.peaks (8.35, 9.83, 119.07 ppm; 5.24 A): 1 out of 1 assignment used, quality = 0.97: H ARG 74 + H GLU 76 OK 97 100 98 100 4.7-5.5 292=100, 313/310=73...(9) Violated in 6 structures by 0.10 A. Peak 306 from n15no.peaks (8.03, 9.83, 119.07 ppm; 4.26 A): 1 out of 2 assignments used, quality = 1.00: H ARG 78 + H GLU 76 OK 100 100 100 100 3.7-4.1 296=100, 295/294=81...(8) H LEU 84 - H GLU 76 far 0 87 0 - 7.4-8.8 Violated in 1 structures by 0.00 A. Peak 307 from n15no.peaks (7.78, 9.83, 119.07 ppm; 3.52 A): 1 out of 1 assignment used, quality = 1.00: H VAL 77 + H GLU 76 OK 100 100 100 100 2.4-2.6 294=100, 1017/3.2=48...(9) Violated in 0 structures by 0.00 A. Peak 308 from n15no.peaks (4.33, 9.83, 119.07 ppm; 4.06 A): 1 out of 1 assignment used, quality = 0.92: HA PRO 75 + H GLU 76 OK 92 92 100 100 2.3-3.3 3.5=100 Violated in 0 structures by 0.00 A. Peak 309 from n15no.peaks (4.20, 9.83, 119.07 ppm; 3.69 A): 1 out of 2 assignments used, quality = 1.00: HA GLU 76 + H GLU 76 OK 100 100 100 100 2.8-2.9 3.0=100 HA GLU 67 - H GLU 76 far 0 89 0 - 9.0-12.0 Violated in 0 structures by 0.00 A. Peak 310 from n15no.peaks (4.00, 9.83, 119.07 ppm; 4.40 A): 1 out of 3 assignments used, quality = 0.99: HD2 PRO 75 + H GLU 76 OK 99 100 100 99 2.8-4.4 2.2/2719=65, 1.8/311=53...(8) HB3 SER 79 - H GLU 76 far 2 99 3 - 3.1-9.6 HA GLN 71 - H GLU 76 far 0 73 0 - 7.1-9.7 Violated in 2 structures by 0.04 A. Peak 311 from n15no.peaks (3.20, 9.83, 119.07 ppm; 4.44 A): 2 out of 2 assignments used, quality = 0.89: HD3 PRO 75 + H GLU 76 OK 82 83 100 99 3.9-4.8 1.8/310=79, 2.2/2719=66...(8) QD ARG 74 + H GLU 76 OK 37 100 55 67 3.2-6.0 3.2/1012=48, 5.2/292=36 Violated in 3 structures by 0.04 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 3 assignments used, quality = 0.93: HD2 PRO 75 + H ARG 74 OK 93 100 95 99 2.8-4.4 2706=63, 1.8/2704=56...(12) HA GLN 71 - H ARG 74 far 9 90 10 - 3.9-5.7 HB3 SER 79 - H ARG 74 far 0 100 0 - 7.7-12.2 Violated in 10 structures by 0.20 A. Peak 314 from n15no.peaks (3.62, 8.35, 112.81 ppm; 3.84 A): 1 out of 1 assignment used, quality = 1.00: HA ARG 70 + H ARG 74 OK 100 100 100 100 1.9-3.2 2610=97, 2687/313=46...(14) Violated in 0 structures by 0.00 A. Peak 315 from n15no.peaks (7.33, 7.99, 115.01 ppm; 3.36 A): 1 out of 1 assignment used, quality = 0.92: H TRP 72 + H LEU 73 OK 92 97 100 95 2.1-2.5 226=46, 228/750=36...(12) Violated in 0 structures by 0.00 A. Peak 316 from n15no.peaks (7.15, 7.99, 115.01 ppm; 4.24 A): 1 out of 1 assignment used, quality = 0.61: HD1 TRP 72 + H LEU 73 OK 61 63 100 97 3.1-3.8 3.9/750=53, 3.9/2646=49...(9) Violated in 0 structures by 0.00 A. Peak 317 from n15no.peaks (4.89, 7.99, 115.01 ppm; 4.50 A): 1 out of 1 assignment used, quality = 1.00: HA TRP 72 + H LEU 73 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 318 from n15no.peaks (4.30, 7.99, 115.01 ppm; 4.72 A): 0 out of 0 assignments used, quality = 0.00: Peak 319 from n15no.peaks (3.61, 7.99, 115.01 ppm; 4.43 A): 1 out of 1 assignment used, quality = 0.86: HA ARG 70 + H LEU 73 OK 86 98 100 88 3.4-4.3 2610/290=64...(4) Violated in 0 structures by 0.00 A. Peak 320 from n15no.peaks (8.23, 8.54, 115.25 ppm; 4.42 A): 1 out of 1 assignment used, quality = 0.84: H MET 83 + H SER 79 OK 84 97 88 99 3.2-5.7 349=82, 4.5/1031=53...(6) Violated in 12 structures by 0.43 A. Peak 321 from n15no.peaks (8.01, 8.54, 115.25 ppm; 4.28 A): 1 out of 2 assignments used, quality = 0.83: H ARG 78 + H SER 79 OK 83 83 100 100 1.5-4.3 4.6=81, 3.0/328=81...(9) H LEU 73 - H SER 79 far 0 92 0 - 9.9-12.5 Violated in 6 structures by 0.01 A. Peak 322 from n15no.peaks (7.86, 8.54, 115.25 ppm; 4.00 A): 1 out of 2 assignments used, quality = 0.50: H GLN 82 + H SER 79 OK 50 97 53 99 3.9-6.2 340=90, 1056/1031=58...(7) H GLU 85 - H SER 79 far 0 96 0 - 6.9-9.2 Violated in 19 structures by 0.92 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 4.3-4.6 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 3 assignments used, quality = 0.91: HB3 SER 79 + H SER 79 OK 91 97 100 93 2.1-3.6 3.6=89, 1.8/330=36, 1354/2934=6 HD2 PRO 75 - H SER 79 far 0 95 0 - 7.8-9.4 HB3 SER 111 - H SER 79 far 0 99 0 - 8.1-15.0 Violated in 1 structures by 0.00 A. Peak 327 from n15no.peaks (4.44, 8.54, 115.25 ppm; 3.43 A): 2 out of 3 assignments used, quality = 1.00: HA SER 79 + H SER 79 OK 100 100 100 100 2.8-2.9 3.0=100 HB2 SER 79 + H SER 79 OK 96 100 100 96 2.5-3.7 3.6=84, 1.8/326=70...(4) HA VAL 77 - H SER 79 far 0 89 0 - 4.9-7.0 Violated in 0 structures by 0.00 A. Peak 328 from n15no.peaks (4.61, 8.54, 115.25 ppm; 3.24 A): 1 out of 1 assignment used, quality = 0.65: HA ARG 78 + H SER 79 OK 65 68 100 96 2.7-3.2 3.6=75, 3.0/1035=45...(7) 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 2 assignments used, quality = 1.00: H GLU 81 + H LYS 80 OK 100 100 100 100 2.3-2.8 334=100, 1049/4.0=72...(9) H ARG 66 - H LYS 80 far 0 63 0 - 9.7-13.2 Violated in 0 structures by 0.00 A. Peak 330 from n15no.peaks (4.44, 8.54, 115.25 ppm; 3.43 A): 2 out of 3 assignments used, quality = 1.00: HA SER 79 + H SER 79 OK 100 100 100 100 2.8-2.9 3.0=100 HB2 SER 79 + H SER 79 OK 96 100 100 96 2.5-3.7 3.6=84, 1.8/326=70...(4) HA VAL 77 - H SER 79 far 0 89 0 - 4.9-7.0 Violated in 0 structures by 0.00 A. Peak 331 from n15no.peaks (4.44, 9.09, 119.98 ppm; 4.05 A): 2 out of 3 assignments used, quality = 1.00: HA SER 79 + H LYS 80 OK 100 100 100 100 2.2-2.4 3.6=100 HB2 SER 79 + H LYS 80 OK 99 100 100 99 1.9-4.1 4.1=99, 344/334=24...(5) HA VAL 77 - H LYS 80 far 0 89 0 - 8.6-9.6 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 = 1.00: HB3 SER 79 + H LYS 80 OK 100 100 100 100 2.3-4.3 4.1=100 HD2 PRO 75 - H LYS 80 far 0 100 0 - 5.5-8.4 HB3 SER 111 - H LYS 80 far 0 100 0 - 6.5-12.5 Violated in 0 structures by 0.00 A. Peak 333 from n15no.peaks (3.79, 9.09, 119.98 ppm; 4.57 A): 1 out of 5 assignments used, quality = 1.00: HA LYS 80 + H LYS 80 OK 100 100 100 100 2.7-2.9 2.9=100 HA LEU 84 - H LYS 80 far 0 78 0 - 7.1-8.3 HD3 PRO 112 - H LYS 80 far 0 81 0 - 7.6-11.2 HA ARG 66 - H LYS 80 far 0 92 0 - 7.7-10.8 HA GLU 113 - H LYS 80 far 0 95 0 - 9.5-15.7 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 99 2.3-2.8 329=69, 4.0/1049=59...(9) Violated in 0 structures by 0.00 A. Peak 335 from n15no.peaks (7.86, 8.71, 116.92 ppm; 3.45 A): 1 out of 2 assignments used, quality = 0.95: H GLN 82 + H GLU 81 OK 95 97 100 99 2.3-2.8 339=82, 1062/3.7=41...(12) H GLU 85 - H GLU 81 far 0 96 0 - 4.4-5.5 Violated in 0 structures by 0.00 A. Peak 336 from n15no.peaks (8.25, 8.71, 116.92 ppm; 4.71 A): 1 out of 1 assignment used, quality = 0.94: H MET 83 + H GLU 81 OK 94 95 100 100 3.6-4.7 350=94, 338/335=73...(7) Violated in 0 structures by 0.00 A. Peak 337 from n15no.peaks (8.04, 8.71, 116.92 ppm; 5.06 A): 1 out of 2 assignments used, quality = 0.96: H LEU 84 + H GLU 81 OK 96 97 100 99 4.4-5.2 2917/2.9=81, 353/336=66...(5) H ARG 78 - H GLU 81 far 2 97 3 - 4.6-8.6 Violated in 4 structures by 0.02 A. Peak 338 from n15no.peaks (8.25, 7.85, 118.66 ppm; 3.55 A): 1 out of 1 assignment used, quality = 0.95: H MET 83 + H GLN 82 OK 95 99 100 96 2.1-2.8 347=54, 4.5/1056=37...(11) 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 2.3-2.8 335=93, 3.7/1062=47...(12) Violated in 0 structures by 0.00 A. Peak 340 from n15no.peaks (8.56, 7.85, 118.66 ppm; 3.98 A): 1 out of 1 assignment used, quality = 0.48: H SER 79 + H GLN 82 OK 48 93 53 99 3.9-6.2 322=89, 1031/1056=56...(7) Violated in 19 structures by 0.94 A. Peak 341 from n15no.peaks (3.94, 7.85, 118.66 ppm; 3.54 A): 1 out of 2 assignments used, quality = 0.96: HA GLN 82 + H GLN 82 OK 96 96 100 100 2.7-2.9 2.9=100 HA LEU 89 - H GLN 82 far 0 100 0 - 9.7-12.3 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 3 assignments used, quality = 0.98: HA SER 79 + H GLN 82 OK 89 100 98 91 4.3-5.2 3.0/340=73, 344/335=33...(5) HB2 SER 79 + H GLN 82 OK 81 100 98 83 2.3-4.7 3.6/340=63, 344/335=32...(4) HA VAL 77 - H GLN 82 far 0 89 0 - 7.7-12.5 Violated in 1 structures by 0.00 A. Peak 343 from n15no.peaks (4.73, 7.85, 118.66 ppm; 4.73 A): 0 out of 0 assignments used, quality = 0.00: Peak 344 from n15no.peaks (4.44, 8.71, 116.92 ppm; 3.85 A): 2 out of 3 assignments used, quality = 0.97: HA SER 79 + H GLU 81 OK 83 100 98 86 3.9-4.7 3.0/346=54, 3.6/334=47...(5) HB2 SER 79 + H GLU 81 OK 80 100 90 89 2.6-5.0 1.8/346=69, 4.1/334=42...(5) HA VAL 77 - H GLU 81 far 0 89 0 - 6.7-11.7 Violated in 3 structures by 0.02 A. Peak 345 from n15no.peaks (3.83, 8.71, 116.92 ppm; 3.41 A): 1 out of 3 assignments used, quality = 1.00: HA GLU 81 + H GLU 81 OK 100 100 100 100 2.7-2.9 2.9=100 HD3 PRO 112 - H GLU 81 far 0 68 0 - 5.7-9.0 HA2 GLY 110 - H GLU 81 far 0 95 0 - 6.4-13.1 Violated in 0 structures by 0.00 A. Peak 346 from n15no.peaks (3.98, 8.71, 116.92 ppm; 4.06 A): 1 out of 5 assignments used, quality = 0.77: HB3 SER 79 + H GLU 81 OK 77 89 100 86 2.9-4.8 4.1/334=46, 1.8/344=40...(5) HB3 SER 111 - H GLU 81 far 5 93 5 - 4.1-10.0 HA GLN 82 - H GLU 81 far 0 65 0 - 5.0-5.4 HD2 PRO 75 - H GLU 81 far 0 83 0 - 6.5-9.9 HA PRO 112 - H GLU 81 far 0 100 0 - 8.3-12.6 Violated in 18 structures by 0.36 A. Peak 347 from n15no.peaks (7.86, 8.24, 119.02 ppm; 3.25 A): 2 out of 2 assignments used, quality = 0.98: H GLN 82 + H MET 83 OK 93 97 100 96 2.1-2.8 338=74, 1056/4.5=29...(11) H GLU 85 + H MET 83 OK 72 96 85 89 3.4-4.4 355/348=43, 385/3.6=35...(9) Violated in 0 structures by 0.00 A. Peak 348 from n15no.peaks (8.05, 8.24, 119.02 ppm; 3.31 A): 1 out of 2 assignments used, quality = 0.99: H LEU 84 + H MET 83 OK 99 100 100 100 2.3-2.9 353=85, 1078/4.0=36...(15) H ARG 78 - H MET 83 far 0 68 0 - 5.8-7.8 Violated in 0 structures by 0.00 A. Peak 349 from n15no.peaks (8.53, 8.24, 119.02 ppm; 4.66 A): 1 out of 2 assignments used, quality = 0.88: H SER 79 + H MET 83 OK 88 98 90 100 3.2-5.7 320=96, 322/338=64...(6) H LEU 89 - H MET 83 far 0 73 0 - 7.8-9.2 Violated in 9 structures by 0.31 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 3.6-4.7 336=83, 335/338=70...(7) Violated in 4 structures by 0.01 A. Peak 351 from n15no.peaks (3.67, 8.24, 119.02 ppm; 3.56 A): 1 out of 1 assignment used, quality = 0.99: HA MET 83 + H MET 83 OK 99 99 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 352 from n15no.peaks (3.96, 8.24, 119.02 ppm; 3.93 A): 1 out of 1 assignment used, quality = 1.00: HA GLN 82 + H MET 83 OK 100 100 100 100 3.4-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 353 from n15no.peaks (8.25, 8.05, 118.79 ppm; 3.42 A): 1 out of 1 assignment used, quality = 0.94: H MET 83 + H LEU 84 OK 94 95 100 100 2.3-2.9 348=94, 4.0/1078=39...(15) Violated in 0 structures by 0.00 A. Peak 354 from n15no.peaks (7.88, 8.05, 118.79 ppm; 3.27 A): 2 out of 2 assignments used, quality = 0.99: H GLU 85 + H LEU 84 OK 99 100 100 99 2.1-3.1 355=90, 1087/3.2=48...(10) H GLN 82 + H LEU 84 OK 20 68 40 75 4.0-4.8 3.6/2917=32, 4.6/348=29...(8) 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 = 0.98: H LEU 84 + H GLU 85 OK 98 100 100 99 2.1-3.1 354=83, 3.2/1087=51...(10) H ARG 78 - H GLU 85 far 0 68 0 - 9.3-10.8 Violated in 0 structures by 0.00 A. Peak 356 from n15no.peaks (8.25, 7.87, 117.57 ppm; 4.69 A): 1 out of 1 assignment used, quality = 0.94: H MET 83 + H GLU 85 OK 94 95 100 100 3.4-4.4 353/355=80, 3.6/385=73...(9) Violated in 0 structures by 0.00 A. Peak 357 from n15no.peaks (7.57, 7.87, 117.57 ppm; 4.54 A): 1 out of 1 assignment used, quality = 0.99: H LEU 87 + H GLU 85 OK 99 100 100 99 4.0-5.0 363/360=75, 3011/1087=60...(10) Violated in 11 structures by 0.12 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 2.4-2.8 360=91, 3009/1087=42...(11) HZ PHE 47 - H GLU 85 far 0 76 0 - 6.6-8.2 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 2.1-2.8 363=94, 1105/3077=33...(19) Violated in 0 structures by 0.00 A. Peak 360 from n15no.peaks (7.88, 7.19, 118.75 ppm; 3.52 A): 1 out of 2 assignments used, quality = 1.00: H GLU 85 + H LEU 86 OK 100 100 100 100 2.4-2.8 358=94, 1087/3009=43...(11) H GLN 82 - H LEU 86 far 0 68 0 - 4.9-6.9 Violated in 0 structures by 0.00 A. Peak 361 from n15no.peaks (8.05, 7.19, 118.75 ppm; 4.61 A): 1 out of 2 assignments used, quality = 1.00: H LEU 84 + H LEU 86 OK 100 100 100 100 3.4-4.4 355/360=75, 3.2/3009=73...(7) H ARG 78 - H LEU 86 far 0 85 0 - 9.6-12.3 Violated in 0 structures by 0.00 A. Peak 362 from n15no.peaks (8.97, 7.19, 118.75 ppm; 4.41 A): 1 out of 1 assignment used, quality = 1.00: H VAL 88 + H LEU 86 OK 100 100 100 100 3.3-4.3 364/359=73, 372/3.6=62...(17) Violated in 1 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 2.1-2.8 359=100, 3077/1105=35...(19) HZ PHE 47 - H LEU 87 far 7 92 8 - 4.0-5.3 HD1 TRP 72 - H LEU 87 far 0 87 0 - 9.2-10.9 Violated in 0 structures by 0.00 A. Peak 364 from n15no.peaks (8.97, 7.57, 121.37 ppm; 3.45 A): 1 out of 1 assignment used, quality = 0.96: H VAL 88 + H LEU 87 OK 96 96 100 100 1.9-2.7 369=88, 3.0/376=46...(18) Violated in 0 structures by 0.00 A. Peak 365 from n15no.peaks (8.52, 8.96, 123.63 ppm; 3.66 A): 1 out of 2 assignments used, quality = 0.99: H LEU 89 + H VAL 88 OK 99 99 100 100 2.4-3.1 401=98, 4.1/1121=45...(11) H LEU 68 - H VAL 88 far 0 100 0 - 7.4-9.5 Violated in 0 structures by 0.00 A. Peak 366 from n15no.peaks (8.52, 7.57, 121.37 ppm; 4.63 A): 1 out of 2 assignments used, quality = 0.98: H LEU 89 + H LEU 87 OK 98 99 100 100 3.6-4.5 365/369=73, 3.6/376=68...(6) H LEU 68 - H LEU 87 far 0 100 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 367 from n15no.peaks (7.74, 8.96, 123.63 ppm; 4.89 A): 1 out of 1 assignment used, quality = 1.00: H GLU 90 + H VAL 88 OK 100 100 100 100 3.6-4.7 405=100, 404/401=78...(9) Violated in 0 structures by 0.00 A. Peak 368 from n15no.peaks (7.90, 8.96, 123.63 ppm; 4.92 A): 2 out of 2 assignments used, quality = 0.93: H GLN 91 + H VAL 88 OK 80 85 100 95 4.2-5.2 1159/2768=59, 4.6/405=51...(6) H GLU 85 + H VAL 88 OK 65 65 100 100 4.5-5.0 3.0/372=82, 4.5/362=57...(12) Violated in 0 structures by 0.00 A. Peak 369 from n15no.peaks (7.57, 8.96, 123.63 ppm; 3.55 A): 1 out of 1 assignment used, quality = 1.00: H LEU 87 + H VAL 88 OK 100 100 100 100 1.9-2.7 364=96, 376/3.0=48...(18) Violated in 0 structures by 0.00 A. Peak 370 from n15no.peaks (7.20, 8.96, 123.63 ppm; 4.40 A): 2 out of 3 assignments used, quality = 1.00: H LEU 86 + H VAL 88 OK 100 100 100 100 3.3-4.3 362=98, 359/369=73...(17) HZ PHE 47 + H VAL 88 OK 92 92 100 100 2.7-3.8 321=84, 88/3.0=75...(13) HD1 TRP 72 - H VAL 88 far 0 87 0 - 8.6-11.4 Violated in 0 structures by 0.00 A. Peak 371 from n15no.peaks (4.50, 8.96, 123.63 ppm; 4.43 A): 1 out of 1 assignment used, quality = 1.00: HA LEU 87 + H VAL 88 OK 100 100 100 100 3.3-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 372 from n15no.peaks (4.06, 8.96, 123.63 ppm; 4.03 A): 1 out of 3 assignments used, quality = 0.98: HA GLU 85 + H VAL 88 OK 98 98 100 100 3.2-4.5 3045=97, 3151/1121=60...(6) HA GLU 90 - H VAL 88 far 0 65 0 - 6.5-7.3 HA LEU 68 - H VAL 88 far 0 100 0 - 8.8-11.0 Violated in 6 structures by 0.11 A. Peak 373 from n15no.peaks (3.72, 8.96, 123.63 ppm; 3.72 A): 1 out of 1 assignment used, quality = 0.99: HA VAL 88 + H VAL 88 OK 99 99 100 100 2.7-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 374 from n15no.peaks (4.50, 7.57, 121.37 ppm; 3.71 A): 1 out of 1 assignment used, quality = 1.00: HA LEU 87 + H LEU 87 OK 100 100 100 100 2.9-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 375 from n15no.peaks (4.19, 7.57, 121.37 ppm; 4.22 A): 1 out of 1 assignment used, quality = 1.00: HA LEU 86 + H LEU 87 OK 100 100 100 100 3.4-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 376 from n15no.peaks (3.73, 7.57, 121.37 ppm; 3.93 A): 1 out of 1 assignment used, quality = 0.53: HA VAL 88 + H LEU 87 OK 53 92 60 96 4.6-5.2 3.0/364=68, 3.2/1107=51...(8) Violated in 20 structures by 0.92 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 4.8-5.3 2.9/359=95, 847/1097=74...(8) Violated in 15 structures by 0.07 A. Peak 378 from n15no.peaks (4.20, 7.19, 118.75 ppm; 3.58 A): 1 out of 1 assignment used, quality = 1.00: HA LEU 86 + H LEU 86 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 380 from n15no.peaks (4.09, 7.19, 118.75 ppm; 4.05 A): 1 out of 1 assignment used, quality = 0.93: HA GLU 85 + H LEU 86 OK 93 93 100 100 3.3-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 381 from n15no.peaks (3.96, 7.19, 118.75 ppm; 4.68 A): 1 out of 4 assignments used, quality = 0.52: HA GLN 82 + H LEU 86 OK 52 100 80 65 3.5-5.8 385/360=61, 866/1096=6 HA LEU 89 - H LEU 86 far 0 83 0 - 6.7-7.6 HA PRO 112 - H LEU 86 far 0 73 0 - 8.0-9.5 HA GLN 91 - H LEU 86 far 0 93 0 - 9.2-10.9 Violated in 15 structures by 0.43 A. Peak 382 from n15no.peaks (3.67, 7.19, 118.75 ppm; 3.96 A): 1 out of 1 assignment used, quality = 0.95: HA MET 83 + H LEU 86 OK 95 99 100 95 3.3-4.5 3062/3080=52...(7) Violated in 6 structures by 0.17 A. Peak 383 from n15no.peaks (3.78, 7.19, 118.75 ppm; 4.36 A): 1 out of 4 assignments used, quality = 0.92: HA LEU 84 + H LEU 86 OK 92 92 100 100 3.2-3.8 2.5/3009=77, 3.6/360=68...(13) HD3 PRO 112 - H LEU 86 far 8 63 13 - 4.9-6.6 HA LYS 80 - H LEU 86 far 0 96 0 - 5.4-7.4 HA ARG 66 - H LEU 86 far 0 78 0 - 6.4-8.6 Violated in 0 structures by 0.00 A. Peak 384 from n15no.peaks (4.08, 7.87, 117.57 ppm; 3.49 A): 1 out of 2 assignments used, quality = 0.99: HA GLU 85 + H GLU 85 OK 99 99 100 100 2.7-2.9 3.0=100 HA ALA 63 - H GLU 85 far 0 78 0 - 9.7-12.6 Violated in 0 structures by 0.00 A. Peak 385 from n15no.peaks (3.94, 7.87, 117.57 ppm; 3.73 A): 1 out of 3 assignments used, quality = 0.39: HA GLN 82 + H GLU 85 OK 39 96 55 74 3.1-5.4 3.6/356=37, 2930=35...(6) HA LEU 89 - H GLU 85 far 0 100 0 - 6.5-8.3 HA LEU 65 - H GLU 85 far 0 76 0 - 9.5-11.0 Violated in 18 structures by 0.81 A. Peak 386 from n15no.peaks (3.78, 7.87, 117.57 ppm; 3.90 A): 2 out of 6 assignments used, quality = 0.94: HA LEU 84 + H GLU 85 OK 92 92 100 100 3.4-3.6 3.6=100 HA LYS 80 + H GLU 85 OK 23 96 28 86 3.8-5.6 2861/3024=37...(7) HD3 PRO 112 - H GLU 85 poor 14 63 68 34 3.5-5.2 8234/1089=12...(6) HA ARG 66 - H GLU 85 far 0 78 0 - 5.4-7.4 HA LEU 62 - H GLU 85 far 0 100 0 - 9.1-11.2 HA GLU 113 - H GLU 85 far 0 83 0 - 9.2-11.2 Violated in 0 structures by 0.00 A. Peak 387 from n15no.peaks (3.78, 8.05, 118.79 ppm; 3.34 A): 2 out of 4 assignments used, quality = 0.99: HA LEU 84 + H LEU 84 OK 92 92 100 100 2.7-2.8 3.0=100 HA LYS 80 + H LEU 84 OK 84 96 95 92 2.2-3.7 2861/3025=32...(14) HD3 PRO 112 - H LEU 84 far 0 63 0 - 5.5-7.8 HA ARG 66 - H LEU 84 far 0 78 0 - 5.5-7.1 Violated in 0 structures by 0.00 A. Peak 388 from n15no.peaks (8.12, 6.87, 110.81 ppm; 4.95 A): 1 out of 2 assignments used, quality = 0.99: H GLN 64 + HE22 GLN 64 OK 99 99 100 100 3.5-4.5 188/1.7=86, 907/3.5=83...(11) H LEU 62 - HE22 GLN 64 far 7 100 8 - 5.2-6.9 Violated in 0 structures by 0.00 A. Peak 389 from n15no.peaks (4.23, 7.73, 121.10 ppm; 3.44 A): 1 out of 4 assignments used, quality = 0.88: HA GLU 60 + H ALA 63 OK 88 97 100 91 3.2-3.6 2225/900=58, 3.6/178=47...(7) HA THR 56 - H ALA 63 far 0 85 0 - 7.5-9.6 HA2 GLY 57 - H ALA 63 far 0 68 0 - 7.7-8.8 HA GLU 67 - H ALA 63 far 0 78 0 - 8.1-9.0 Violated in 6 structures by 0.02 A. Peak 390 from n15no.peaks (4.10, 7.73, 121.10 ppm; 3.17 A): 1 out of 5 assignments used, quality = 1.00: HA ALA 63 + H ALA 63 OK 100 100 100 100 2.7-2.8 3.0=100 HA GLN 64 - H ALA 63 far 0 87 0 - 5.2-5.4 HA TYR 52 - H ALA 63 far 0 100 0 - 7.6-8.5 HD2 PRO 58 - H ALA 63 far 0 97 0 - 8.5-9.0 HA GLU 85 - H ALA 63 far 0 60 0 - 9.8-12.3 Violated in 0 structures by 0.00 A. Peak 391 from n15no.peaks (3.78, 7.73, 121.10 ppm; 3.93 A): 1 out of 4 assignments used, quality = 1.00: HA LEU 62 + H ALA 63 OK 100 100 100 100 3.5-3.5 3.6=100 HA GLU 113 - H ALA 63 far 0 83 0 - 6.1-8.4 HA ARG 66 - H ALA 63 far 0 78 0 - 7.4-8.1 HD3 PRO 112 - H ALA 63 far 0 63 0 - 8.8-10.6 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 - 6.0-9.3 HA THR 56 - H GLN 64 far 0 96 0 - 8.0-10.2 Violated in 20 structures by 4.40 A. Peak 393 from n15no.peaks (4.12, 8.13, 118.48 ppm; 3.11 A): 2 out of 5 assignments used, quality = 1.00: HA GLN 64 + H GLN 64 OK 100 100 100 100 2.8-2.9 2.9=100 HA ALA 63 + H GLN 64 OK 70 73 100 96 3.4-3.5 3.6=66, 2.1/1697=65...(6) HA TYR 52 - H GLN 64 far 0 73 0 - 7.4-7.9 HA PHE 50 - H GLN 64 far 0 90 0 - 8.6-9.2 HD2 PRO 112 - H GLN 64 far 0 99 0 - 9.5-11.9 Violated in 0 structures by 0.00 A. Peak 394 from n15no.peaks (4.13, 6.87, 110.81 ppm; 4.93 A): 1 out of 2 assignments used, quality = 0.95: HA GLN 64 + HE22 GLN 64 OK 95 95 100 100 4.4-5.0 5.1=89, 396/1.7=83...(9) HA PHE 50 - HE22 GLN 64 far 0 99 0 - 8.9-11.0 Violated in 1 structures by 0.00 A. Peak 396 from n15no.peaks (4.12, 7.65, 110.83 ppm; 4.68 A): 1 out of 4 assignments used, quality = 0.95: HA GLN 64 + HE21 GLN 64 OK 95 100 95 100 4.1-5.6 1339/3.5=79, 159/912=78...(9) HA ALA 63 - HE21 GLN 64 far 6 73 8 - 5.1-6.6 HA TYR 52 - HE21 GLN 64 far 0 73 0 - 6.2-8.2 HA PHE 50 - HE21 GLN 64 far 0 90 0 - 9.1-10.3 Violated in 17 structures by 0.19 A. Peak 397 from n15no.peaks (7.55, 7.65, 118.26 ppm; 3.37 A): 1 out of 1 assignment used, quality = 0.92: H ARG 46 + H PHE 47 OK 92 99 100 93 2.4-2.7 3.4/677=43, 4.6=39...(8) Violated in 0 structures by 0.00 A. Peak 398 from n15no.peaks (8.59, 7.62, 108.98 ppm; 5.03 A): 1 out of 1 assignment used, quality = 0.89: H GLU 60 + H GLY 57 OK 89 98 100 90 5.4-5.8 1776/827=65, 859/4.8=48...(4) Violated in 20 structures by 0.53 A. Peak 399 from n15no.peaks (6.90, 7.62, 108.98 ppm; 4.65 A): 0 out of 3 assignments used, quality = 0.00: HZ PHE 92 - H GLY 57 far 0 97 0 - 7.7-9.4 QD PHE 92 - H GLY 57 far 0 90 0 - 7.8-9.3 HE22 GLN 59 - H GLY 57 far 0 96 0 - 8.3-9.8 Violated in 20 structures by 2.61 A. Peak 400 from n15no.peaks (6.55, 7.62, 108.98 ppm; 5.05 A): 1 out of 1 assignment used, quality = 0.95: QE TYR 52 + H GLY 57 OK 95 96 100 100 1.9-2.9 236/827=67, 47/4.4=66...(10) Violated in 0 structures by 0.00 A. Peak 401 from n15no.peaks (8.97, 8.51, 120.96 ppm; 3.62 A): 1 out of 1 assignment used, quality = 0.99: H VAL 88 + H LEU 89 OK 99 100 100 100 2.4-3.1 365=95, 1121/4.1=44...(10) Violated in 0 structures by 0.00 A. Peak 402 from n15no.peaks (7.37, 7.75, 116.53 ppm; 4.61 A): 0 out of 3 assignments used, quality = 0.00: QE PHE 47 - H GLU 90 far 15 99 15 - 5.2-6.7 HH2 TRP 72 - H GLU 90 far 0 76 0 - 7.0-9.9 HZ2 TRP 72 - H GLU 90 far 0 97 0 - 7.7-11.0 Violated in 20 structures by 1.28 A. Peak 403 from n15no.peaks (7.93, 7.75, 116.53 ppm; 3.70 A): 1 out of 2 assignments used, quality = 0.89: H GLN 91 + H GLU 90 OK 89 98 100 91 2.2-2.9 1157/1143=54, 4.6=51...(6) H ALA 115 - H GLU 90 far 0 83 0 - 8.2-9.7 Violated in 0 structures by 0.00 A. Peak 404 from n15no.peaks (8.51, 7.75, 116.53 ppm; 3.65 A): 1 out of 2 assignments used, quality = 1.00: H LEU 89 + H GLU 90 OK 100 100 100 100 2.5-3.0 412=94, 4.0/1144=44...(9) H ALA 116 - H GLU 90 far 0 100 0 - 9.5-11.2 Violated in 0 structures by 0.00 A. Peak 405 from n15no.peaks (8.96, 7.75, 116.53 ppm; 4.75 A): 1 out of 1 assignment used, quality = 1.00: H VAL 88 + H GLU 90 OK 100 100 100 100 3.6-4.7 367=91, 401/404=74...(9) Violated in 1 structures by 0.00 A. Peak 406 from n15no.peaks (9.17, 7.75, 116.53 ppm; 5.05 A): 1 out of 1 assignment used, quality = 0.94: H PHE 92 + H GLU 90 OK 94 95 100 99 3.8-4.5 413/403=78, 1164/1143=62...(7) Violated in 0 structures by 0.00 A. Peak 407 from n15no.peaks (4.50, 7.75, 116.53 ppm; 4.32 A): 1 out of 1 assignment used, quality = 0.86: HA LEU 87 + H GLU 90 OK 86 100 100 86 3.1-4.5 847/3092=50, 3.6/405=49 Violated in 2 structures by 0.01 A. Peak 408 from n15no.peaks (4.18, 7.75, 116.53 ppm; 4.40 A): 1 out of 1 assignment used, quality = 0.82: HA LEU 86 + H GLU 90 OK 82 96 90 96 3.1-5.4 3087=70, 3088/404=51...(4) Violated in 11 structures by 0.34 A. Peak 409 from n15no.peaks (4.05, 7.75, 116.53 ppm; 3.51 A): 1 out of 2 assignments used, quality = 0.92: HA GLU 90 + H GLU 90 OK 92 92 100 100 2.7-2.8 3.0=100 HA GLU 85 - H GLU 90 poor 9 81 25 44 3.6-6.1 372/405=26, 3032/8205=23 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 - 4.9-5.4 HA LEU 65 - H GLU 90 far 0 71 0 - 8.1-10.2 HA GLN 82 - H GLU 90 far 0 97 0 - 8.7-11.0 HA ALA 115 - H GLU 90 far 0 99 0 - 9.2-10.7 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 8 assignments used, quality = 0.25: HD3 PRO 112 + H GLU 90 OK 25 65 43 92 4.8-7.2 470/404=67, 3753/4.8=33...(6) HA LEU 84 - H GLU 90 far 0 90 0 - 5.9-8.3 HA2 GLY 94 - H GLU 90 far 0 78 0 - 6.8-8.5 HA LEU 93 - H GLU 90 far 0 65 0 - 7.1-8.2 HA3 GLY 94 - H GLU 90 far 0 98 0 - 7.3-9.3 HA ARG 66 - H GLU 90 far 0 81 0 - 7.6-9.8 HA LEU 62 - H GLU 90 far 0 100 0 - 8.1-10.0 HA LYS 80 - H GLU 90 far 0 97 0 - 9.2-13.0 Violated in 19 structures by 1.54 A. Peak 412 from n15no.peaks (7.76, 8.51, 120.96 ppm; 3.69 A): 1 out of 4 assignments used, quality = 0.97: H GLU 90 + H LEU 89 OK 97 97 100 100 2.5-3.0 404=97, 1144/4.0=44...(9) H GLY 94 - H LEU 89 far 0 87 0 - 7.2-8.4 H GLY 94 - H GLN 101 far 0 70 0 - 8.2-9.1 H ALA 63 - H LEU 89 far 0 60 0 - 9.2-11.5 Violated in 0 structures by 0.00 A. Peak 413 from n15no.peaks (9.16, 7.92, 119.05 ppm; 3.53 A): 1 out of 1 assignment used, quality = 0.98: H PHE 92 + H GLN 91 OK 98 99 100 99 2.3-2.6 420=85, 4.1/1158=34...(11) Violated in 0 structures by 0.00 A. Peak 414 from n15no.peaks (3.82, 6.67, 114.91 ppm; 4.65 A): 1 out of 4 assignments used, quality = 0.76: HA ARG 48 + HE21 GLN 91 OK 76 97 88 90 2.9-5.7 1996=68, 1995/1.7=57...(4) HD2 PRO 97 - HE21 GLN 91 far 0 100 0 - 8.3-11.2 HA ARG 66 - HE21 GLN 91 far 0 76 0 - 9.1-12.3 HD3 PRO 112 - HE21 GLN 91 far 0 89 0 - 9.8-13.3 Violated in 9 structures by 0.34 A. Peak 415 from n15no.peaks (3.97, 6.67, 114.91 ppm; 4.98 A): 2 out of 4 assignments used, quality = 1.00: HA GLN 91 + HE21 GLN 91 OK 100 100 100 100 2.1-4.6 5.0=100 HA PHE 92 + HE21 GLN 91 OK 43 81 78 69 2.3-6.1 3232/1064=38...(4) HA ARG 46 - HE21 GLN 91 far 0 98 0 - 6.9-10.1 HA PRO 112 - HE21 GLN 91 far 0 99 0 - 8.6-12.1 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 = 0.94: HA ALA 95 + HE21 GLN 91 OK 94 95 100 100 3.2-5.6 ~1719=80, 2.1/1064=77...(7) HA CYS 49 - HE21 GLN 91 lone 1 85 95 1 3.1-6.4 HA LEU 87 - HE21 GLN 91 far 0 92 0 - 7.4-10.1 Violated in 4 structures by 0.04 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 - 9.3-13.7 Violated in 0 structures by 0.00 A. Peak 418 from n15no.peaks (6.45, 6.67, 114.91 ppm; 3.38 A): 1 out of 1 assignment used, quality = 0.99: HE22 GLN 91 + HE21 GLN 91 OK 99 99 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 419 from n15no.peaks (8.14, 9.15, 120.25 ppm; 3.73 A): 1 out of 3 assignments used, quality = 0.99: H LEU 93 + H PHE 92 OK 99 99 100 100 2.5-3.0 421=99, 444/429=53...(13) H LEU 62 - H PHE 92 far 0 81 0 - 7.5-8.9 H GLN 64 - H PHE 92 far 0 96 0 - 8.2-10.5 Violated in 0 structures by 0.00 A. Peak 420 from n15no.peaks (7.92, 9.15, 120.25 ppm; 3.73 A): 1 out of 2 assignments used, quality = 1.00: H GLN 91 + H PHE 92 OK 100 100 100 100 2.3-2.6 413=99, 1158/4.1=38...(11) H ALA 115 - H PHE 92 far 0 65 0 - 8.0-9.4 Violated in 0 structures by 0.00 A. Peak 421 from n15no.peaks (9.15, 8.13, 115.07 ppm; 3.68 A): 1 out of 1 assignment used, quality = 1.00: H PHE 92 + H LEU 93 OK 100 100 100 100 2.5-3.0 419=96, 429/444=52...(14) Violated in 0 structures by 0.00 A. Peak 422 from n15no.peaks (8.14, 7.78, 104.10 ppm; 3.43 A): 1 out of 2 assignments used, quality = 0.99: H LEU 93 + H GLY 94 OK 99 99 100 100 2.4-2.7 438=93, 765/1178=37...(18) HE1 HIS 51 - H GLY 94 far 0 89 0 - 9.6-14.3 Violated in 0 structures by 0.00 A. Peak 423 from n15no.peaks (7.78, 7.61, 121.42 ppm; 3.25 A): 1 out of 1 assignment used, quality = 1.00: H GLY 94 + H ALA 95 OK 100 100 100 100 2.5-2.8 431=100, 1725/1111=37...(16) Violated in 0 structures by 0.00 A. Peak 424 from n15no.peaks (6.91, 9.15, 120.25 ppm; 4.62 A): 1 out of 4 assignments used, quality = 0.99: QD PHE 92 + H PHE 92 OK 99 99 100 100 3.7-4.2 4.5=100 H LEU 96 - H PHE 92 far 0 71 0 - 6.0-6.9 H PHE 50 - H PHE 92 far 0 92 0 - 7.0-8.5 HZ PHE 92 - H PHE 92 far 0 87 0 - 7.6-7.9 Violated in 0 structures by 0.00 A. Peak 425 from n15no.peaks (7.37, 9.15, 120.25 ppm; 5.50 A): 1 out of 3 assignments used, quality = 1.00: QE PHE 47 + H PHE 92 OK 100 100 100 100 4.1-5.8 319/1171=78...(9) H GLU 67 - H PHE 92 far 0 81 0 - 8.3-10.8 HZ2 TRP 72 - H PHE 92 far 0 100 0 - 9.2-13.4 Violated in 4 structures by 0.03 A. Peak 426 from n15no.peaks (7.62, 9.15, 120.25 ppm; 5.06 A): 1 out of 2 assignments used, quality = 1.00: H ALA 95 + H PHE 92 OK 100 100 100 100 4.6-5.1 3241/3.0=73, 431/430=70...(8) HE21 GLN 101 - H PHE 92 far 0 100 0 - 7.3-8.5 Violated in 3 structures by 0.02 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...(7) HA PHE 92 + H PHE 92 OK 93 93 100 100 2.7-2.8 3.0=100 HA PRO 112 - H PHE 92 far 0 100 0 - 5.0-6.7 HA GLN 105 - H PHE 92 far 0 100 0 - 8.8-11.9 HB3 SER 111 - H PHE 92 far 0 92 0 - 9.0-11.7 HA GLN 59 - H PHE 92 far 0 76 0 - 9.7-11.6 Violated in 0 structures by 0.00 A. Peak 428 from n15no.peaks (3.76, 9.15, 120.25 ppm; 4.33 A): 0 out of 4 assignments used, quality = 0.00: HA LEU 62 - H PHE 92 far 7 73 10 - 5.1-6.9 HA LEU 93 - H PHE 92 far 5 100 5 - 5.2-5.5 HA2 GLY 94 - H PHE 92 far 0 100 0 - 5.5-6.4 HA LEU 84 - H PHE 92 far 0 99 0 - 7.9-9.9 Violated in 20 structures by 0.43 A. Peak 429 from n15no.peaks (3.08, 9.15, 120.25 ppm; 3.28 A): 1 out of 2 assignments used, quality = 0.86: HB2 PHE 92 + H PHE 92 OK 86 89 100 97 2.1-2.5 4.1=53, 1.8/3247=48...(13) HD2 ARG 66 - H PHE 92 far 0 100 0 - 8.4-11.2 Violated in 0 structures by 0.00 A. Peak 430 from n15no.peaks (9.16, 7.78, 104.10 ppm; 4.73 A): 1 out of 1 assignment used, quality = 0.99: H PHE 92 + H GLY 94 OK 99 99 100 99 3.9-4.4 419/422=76, 3.6/1861=66...(8) Violated in 0 structures by 0.00 A. Peak 431 from n15no.peaks (7.62, 7.78, 104.10 ppm; 3.23 A): 1 out of 2 assignments used, quality = 1.00: H ALA 95 + H GLY 94 OK 100 100 100 100 2.5-2.8 423=98, 1111/1725=37...(16) HE21 GLN 101 - H GLY 94 far 0 100 0 - 4.2-5.7 Violated in 0 structures by 0.00 A. Peak 432 from n15no.peaks (6.93, 7.78, 104.10 ppm; 4.39 A): 2 out of 2 assignments used, quality = 0.99: H LEU 96 + H GLY 94 OK 99 100 100 99 3.8-4.2 445/431=79, 3.6/1725=59...(10) QD PHE 92 + H GLY 94 OK 30 93 33 99 4.7-5.7 2.5/437=64, 4.6/422=54...(10) Violated in 0 structures by 0.00 A. Peak 433 from n15no.peaks (6.70, 7.78, 104.10 ppm; 4.66 A): 3 out of 3 assignments used, quality = 0.96: HE22 GLN 101 + H GLY 94 OK 92 96 98 99 4.5-5.5 3302/2.9=58, 3306/2.9=57...(9) HE21 GLN 91 + H GLY 94 OK 30 60 55 90 4.1-6.4 1720/1725=60...(6) HE22 GLN 105 + H GLY 94 OK 25 99 30 83 4.8-8.9 521/3.6=46, 1231/1180=46...(4) Violated in 2 structures by 0.01 A. Peak 434 from n15no.peaks (4.50, 7.78, 104.10 ppm; 5.29 A): 1 out of 2 assignments used, quality = 1.00: HA ALA 95 + H GLY 94 OK 100 100 100 100 5.1-5.4 3.0/431=97, 2.1/1725=96...(7) HA LEU 87 - H GLY 94 far 0 100 0 - 7.5-8.9 Violated in 8 structures by 0.02 A. Peak 435 from n15no.peaks (3.98, 7.78, 104.10 ppm; 3.69 A): 2 out of 4 assignments used, quality = 0.95: HA GLN 91 + H GLY 94 OK 93 98 100 95 3.1-3.7 1861=65, 3220/2.9=51...(6) HA PHE 92 + H GLY 94 OK 30 93 35 93 4.2-4.9 3.6/422=52, 3.0/437=41...(6) HA GLN 105 - H GLY 94 far 0 100 0 - 7.4-9.4 HA PRO 112 - H GLY 94 far 0 100 0 - 8.0-10.0 Violated in 0 structures by 0.00 A. Peak 436 from n15no.peaks (3.76, 7.78, 104.10 ppm; 2.93 A): 3 out of 4 assignments used, quality = 1.00: HA2 GLY 94 + H GLY 94 OK 99 99 100 100 2.3-2.3 2.9=100 HA LEU 93 + H GLY 94 OK 93 96 100 98 3.5-3.6 3.6=55, 3.0/422=39...(16) HA3 GLY 94 + H GLY 94 OK 73 73 100 100 2.3-2.9 2.9=100 HA LEU 62 - H GLY 94 far 0 89 0 - 8.6-10.0 Violated in 0 structures by 0.00 A. Peak 437 from n15no.peaks (3.10, 7.78, 104.10 ppm; 4.63 A): 1 out of 1 assignment used, quality = 0.73: HB2 PHE 92 + H GLY 94 OK 73 100 80 92 4.6-5.7 444/422=74, 4.1/430=52...(4) Violated in 19 structures by 0.55 A. Peak 438 from n15no.peaks (7.78, 8.13, 115.07 ppm; 3.50 A): 1 out of 3 assignments used, quality = 1.00: H GLY 94 + H LEU 93 OK 100 100 100 100 2.4-2.7 422=99, 1178/765=39...(18) H ALA 117 - H LEU 93 far 0 85 0 - 9.6-11.3 H ALA 61 - H LEU 93 far 0 97 0 - 9.8-11.8 Violated in 0 structures by 0.00 A. Peak 439 from n15no.peaks (7.62, 8.13, 115.07 ppm; 4.42 A): 2 out of 2 assignments used, quality = 0.98: H ALA 95 + H LEU 93 OK 97 97 100 100 3.8-4.2 431/422=74, 2.9/1726=53...(13) HE21 GLN 101 + H LEU 93 OK 44 100 48 92 4.7-6.1 455/3.0=45, 1199/4.0=45...(9) Violated in 0 structures by 0.00 A. Peak 440 from n15no.peaks (6.92, 8.13, 115.07 ppm; 3.98 A): 2 out of 5 assignments used, quality = 1.00: QD PHE 92 + H LEU 93 OK 100 100 100 100 2.3-3.7 2.5/444=75, 4.6=65...(18) H LEU 96 + H LEU 93 OK 21 87 28 89 4.4-5.2 3.6/1726=37, 4.6/768=35...(9) HZ PHE 92 - H LEU 93 far 0 71 0 - 6.2-7.4 H PHE 50 - H LEU 93 far 0 78 0 - 9.1-10.1 HE22 GLN 107 - H LEU 93 far 0 89 0 - 9.7-13.1 Violated in 0 structures by 0.00 A. Peak 441 from n15no.peaks (7.37, 8.13, 115.07 ppm; 4.87 A): 0 out of 2 assignments used, quality = 0.00: QE PHE 47 - H LEU 93 far 0 100 0 - 6.7-8.1 H ARG 103 - H LEU 93 far 0 97 0 - 9.9-11.2 Violated in 20 structures by 2.48 A. Peak 442 from n15no.peaks (3.98, 8.13, 115.07 ppm; 3.85 A): 2 out of 6 assignments used, quality = 0.99: HA PHE 92 + H LEU 93 OK 93 93 100 100 3.5-3.6 3.6=100 HA GLN 91 + H LEU 93 OK 85 98 95 92 3.9-4.7 3.6/421=53, 1861/422=45...(6) HA PRO 112 - H LEU 93 far 0 100 0 - 5.4-7.7 HA GLN 105 - H LEU 93 far 0 100 0 - 6.5-9.0 HB3 SER 111 - H LEU 93 far 0 92 0 - 9.6-11.6 QA GLY 106 - H LEU 93 far 0 65 0 - 9.9-12.2 Violated in 0 structures by 0.00 A. Peak 443 from n15no.peaks (3.75, 8.13, 115.07 ppm; 3.58 A): 1 out of 3 assignments used, quality = 1.00: HA LEU 93 + H LEU 93 OK 100 100 100 100 2.8-2.9 3.0=100 HA2 GLY 94 - H LEU 93 far 0 99 0 - 4.7-5.0 HA LEU 84 - H LEU 93 far 0 95 0 - 9.9-12.5 Violated in 0 structures by 0.00 A. Peak 444 from n15no.peaks (3.09, 8.13, 115.07 ppm; 3.56 A): 1 out of 1 assignment used, quality = 0.96: HB2 PHE 92 + H LEU 93 OK 96 98 100 97 2.2-3.7 3249=50, 429/421=47...(11) Violated in 4 structures by 0.02 A. Peak 445 from n15no.peaks (6.93, 7.61, 121.42 ppm; 3.21 A): 1 out of 2 assignments used, quality = 0.91: H LEU 96 + H ALA 95 OK 91 100 100 92 1.8-2.5 452=47, 3.6/1111=44...(10) QD PHE 92 - H ALA 95 far 0 93 0 - 4.1-5.5 Violated in 0 structures by 0.00 A. Peak 446 from n15no.peaks (6.44, 7.61, 121.42 ppm; 5.05 A): 1 out of 1 assignment used, quality = 1.00: HE22 GLN 91 + H ALA 95 OK 100 100 100 100 3.0-5.7 1719/1111=83, ~1720=62...(7) Violated in 9 structures by 0.20 A. Peak 447 from n15no.peaks (6.70, 7.61, 121.42 ppm; 4.76 A): 2 out of 3 assignments used, quality = 0.77: HE21 GLN 91 + H ALA 95 OK 58 60 98 100 2.9-5.2 1720/1111=79, 1.7/446=73...(9) HE22 GLN 101 + H ALA 95 OK 45 96 50 94 3.8-6.0 3302/3.6=53, 3306/3.6=52...(7) HE22 GLN 105 - H ALA 95 far 2 99 3 - 5.7-9.6 Violated in 0 structures by 0.00 A. Peak 448 from n15no.peaks (4.51, 7.61, 121.42 ppm; 3.38 A): 1 out of 3 assignments used, quality = 0.95: HA ALA 95 + H ALA 95 OK 95 95 100 100 2.9-2.9 3.0=100 HA CYS 49 - H ALA 95 far 0 85 0 - 6.8-8.9 HA LEU 87 - H ALA 95 far 0 92 0 - 9.4-10.8 Violated in 0 structures by 0.00 A. Peak 449 from n15no.peaks (3.99, 7.61, 121.42 ppm; 3.86 A): 2 out of 4 assignments used, quality = 0.99: HA PHE 92 + H ALA 95 OK 95 99 100 95 3.4-3.9 3232/2.9=55, 3241=53...(9) HA GLN 91 + H ALA 95 OK 72 89 88 93 3.9-4.8 1861/431=43, 3220/3.6=43...(7) HA PRO 112 - H ALA 95 far 0 99 0 - 8.7-10.3 HA GLN 105 - H ALA 95 far 0 95 0 - 9.0-10.8 Violated in 0 structures by 0.00 A. Peak 450 from n15no.peaks (3.76, 7.61, 121.42 ppm; 3.34 A): 3 out of 4 assignments used, quality = 1.00: HA2 GLY 94 + H ALA 95 OK 98 99 100 99 2.9-3.2 3.6=82, 2.9/431=56...(12) HA LEU 93 + H ALA 95 OK 88 96 100 92 3.5-4.1 3.6/431=45, 3274/1111=36...(11) HA3 GLY 94 + H ALA 95 OK 72 73 100 98 3.1-3.5 3.6=82, 2.9/431=56...(12) HA LEU 62 - H ALA 95 far 0 89 0 - 7.7-9.0 Violated in 0 structures by 0.00 A. Peak 451 from n15no.peaks (3.95, 8.51, 120.96 ppm; 3.54 A): 1 out of 12 assignments used, quality = 0.93: HA LEU 89 + H LEU 89 OK 93 93 100 100 2.7-2.9 3.0=100 HA GLN 91 - H LEU 89 far 0 83 0 - 6.6-7.2 HA GLN 82 - H LEU 89 far 0 100 0 - 7.3-9.1 QA GLY 127 - H GLN 101 far 0 70 0 - 7.7-17.2 HA GLN 105 - H GLN 101 far 0 58 0 - 8.0-8.7 QA GLY 106 - H GLN 101 far 0 87 0 - 8.2-9.5 HA ALA 115 - H LEU 89 far 0 95 0 - 8.6-9.8 HA GLN 105 - H LEU 89 far 0 73 0 - 8.7-12.6 HA ALA 116 - H GLN 101 far 0 56 0 - 8.9-10.3 HA ALA 115 - H GLN 101 far 0 78 0 - 9.0-10.5 HA ALA 116 - H LEU 89 far 0 71 0 - 9.6-10.9 QA GLY 121 - H GLN 101 far 0 51 0 - 9.7-11.2 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 2 assignments used, quality = 1.00: H ALA 95 + H LEU 96 OK 100 100 100 100 1.8-2.5 445=100, 1111/3.6=48...(11) HE21 GLN 101 + H LEU 96 OK 87 100 93 94 1.6-4.0 1198/3.8=30...(15) 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 3.3-3.9 224/454=84, 466=80...(7) 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 5 assignments used, quality = 1.00: H ILE 100 + H GLN 101 OK 100 100 100 100 2.2-2.5 231=94, 3.0/474=39...(18) H ARG 103 - H GLN 101 far 0 97 0 - 3.9-4.3 QE PHE 47 - H LEU 89 far 0 87 0 - 5.1-5.9 H GLU 67 - H LEU 89 far 0 64 0 - 8.0-10.3 HZ2 TRP 72 - H LEU 89 far 0 87 0 - 8.1-11.1 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 = 0.87: HA LEU 93 + HE21 GLN 101 OK 72 83 98 90 2.1-4.2 2.9/1199=33...(13) HA3 GLY 94 + HE21 GLN 101 OK 54 90 68 89 2.3-5.2 3306/1.7=41, ~3302=36...(11) HA2 GLY 94 - HE21 GLN 101 far 16 92 18 - 2.8-6.5 HA VAL 104 - HE21 GLN 101 far 0 71 0 - 5.6-9.8 HA LEU 62 - HE21 GLN 101 far 0 98 0 - 9.8-13.0 Violated in 3 structures by 0.03 A. Peak 456 from n15no.peaks (3.77, 6.71, 112.45 ppm; 3.73 A): 3 out of 4 assignments used, quality = 0.88: HA3 GLY 94 + HE22 GLN 101 OK 65 90 78 93 2.1-5.1 1.8/3302=53, 3306=48...(7) HA LEU 93 + HE22 GLN 101 OK 55 83 73 92 2.7-5.7 455/1.7=45, 4.9/3302=28...(10) HA2 GLY 94 + HE22 GLN 101 OK 21 92 25 91 2.6-6.3 3302=52, 1.8/3306=50...(7) HA VAL 104 - HE22 GLN 101 far 0 71 0 - 5.0-11.0 Violated in 0 structures by 0.00 A. Peak 457 from n15no.peaks (8.50, 8.08, 118.45 ppm; 3.67 A): 1 out of 2 assignments used, quality = 1.00: H GLN 101 + H ALA 102 OK 100 100 100 100 2.7-3.1 467=99, 1793/2.9=51...(13) H GLY 127 - H ALA 102 far 0 96 0 - 7.8-19.8 Violated in 0 structures by 0.00 A. Peak 458 from n15no.peaks (7.36, 8.08, 118.45 ppm; 3.32 A): 2 out of 2 assignments used, quality = 1.00: H ARG 103 + H ALA 102 OK 100 100 100 100 2.4-2.8 230=98, 242/2.9=58...(9) H ILE 100 + H ALA 102 OK 61 100 68 90 3.6-4.3 231/457=46, 3.6/2033=31...(10) Violated in 0 structures by 0.00 A. Peak 459 from n15no.peaks (4.50, 6.93, 119.17 ppm; 4.18 A): 1 out of 1 assignment used, quality = 1.00: HA ALA 95 + H LEU 96 OK 100 100 100 100 3.1-3.4 3.6=100 Violated in 0 structures by 0.00 A. Peak 460 from n15no.peaks (4.06, 6.93, 119.17 ppm; 3.93 A): 1 out of 2 assignments used, quality = 0.99: HA LEU 96 + H LEU 96 OK 99 99 100 100 2.8-2.9 2.9=100 HA GLU 90 - H LEU 96 far 0 76 0 - 7.4-8.8 Violated in 0 structures by 0.00 A. Peak 461 from n15no.peaks (3.77, 6.93, 119.17 ppm; 3.92 A): 3 out of 5 assignments used, quality = 0.99: HA3 GLY 94 + H LEU 96 OK 85 90 100 94 3.6-4.3 3.6/445=62, 2.9/432=40...(8) HA LEU 93 + H LEU 96 OK 81 83 100 98 2.7-3.8 3332/1188=48...(11) HA2 GLY 94 + H LEU 96 OK 80 92 100 87 3.6-4.6 3.6/445=62, 2.9/432=40...(5) HA LEU 62 - H LEU 96 far 0 98 0 - 8.9-10.1 HA VAL 104 - H LEU 96 far 0 71 0 - 9.3-10.8 Violated in 0 structures by 0.00 A. Peak 462 from n15no.peaks (3.56, 6.93, 119.17 ppm; 4.86 A): 1 out of 1 assignment used, quality = 0.80: HA GLN 101 + H LEU 96 OK 80 100 80 100 4.3-6.1 3331/1188=74...(13) Violated in 6 structures by 0.30 A. Peak 463 from n15no.peaks (3.23, 6.93, 119.17 ppm; 4.92 A): 1 out of 3 assignments used, quality = 1.00: HD3 PRO 97 + H LEU 96 OK 100 100 100 100 4.7-5.1 4.8=100 QD ARG 103 - H LEU 96 far 0 97 0 - 9.7-12.0 HB2 PHE 50 - H LEU 96 far 0 68 0 - 9.8-10.8 Violated in 1 structures by 0.01 A. Peak 464 from n15no.peaks (4.16, 9.55, 117.56 ppm; 3.76 A): 2 out of 4 assignments used, quality = 1.00: HA GLU 99 + H GLU 99 OK 100 100 100 100 2.8-2.9 3.0=100 HA PRO 98 + H GLU 99 OK 100 100 100 100 3.3-3.4 3.6=100 HA ALA 102 - H GLU 99 far 0 73 0 - 6.5-7.4 HA ARG 103 - H GLU 99 far 0 68 0 - 8.1-9.5 Violated in 0 structures by 0.00 A. Peak 465 from n15no.peaks (3.84, 9.55, 117.56 ppm; 4.87 A): 2 out of 5 assignments used, quality = 1.00: HD3 PRO 98 + H GLU 99 OK 99 100 100 99 2.7-3.9 2.5/1190=85, 3445=66...(7) HD2 PRO 97 + H GLU 99 OK 72 83 95 91 5.0-5.7 3.6/1190=70, 245/224=44...(4) QA GLY 128 - H GLU 99 far 0 100 0 - 6.1-19.6 HA GLU 54 - H GLU 99 far 0 99 0 - 7.1-10.4 HD2 PRO 126 - H GLU 99 far 0 90 0 - 9.5-18.1 Violated in 0 structures by 0.00 A. Peak 466 from n15no.peaks (8.49, 9.55, 117.56 ppm; 5.18 A): 1 out of 2 assignments used, quality = 1.00: H GLN 101 + H GLU 99 OK 100 100 100 100 3.3-3.9 453=100, 454/224=91...(7) H GLY 127 - H GLU 99 far 0 100 0 - 7.4-18.4 Violated in 0 structures by 0.00 A. Peak 467 from n15no.peaks (8.09, 8.50, 120.82 ppm; 3.60 A): 1 out of 2 assignments used, quality = 0.99: H ALA 102 + H GLN 101 OK 99 99 100 100 2.7-3.1 457=93, 3533/1134=47...(13) H GLY 106 - H GLN 101 far 0 78 0 - 7.2-8.4 Violated in 0 structures by 0.00 A. Peak 468 from n15no.peaks (6.93, 8.50, 120.82 ppm; 4.85 A): 1 out of 3 assignments used, quality = 0.70: H LEU 96 + H GLN 101 OK 70 100 70 100 5.3-6.4 462/3.0=66, 1188/1140=64...(11) QD PHE 92 - H LEU 89 poor 19 77 25 - 5.1-6.7 QD PHE 92 - H GLN 101 far 0 93 0 - 6.1-8.4 Violated in 20 structures by 0.90 A. Peak 469 from n15no.peaks (4.16, 8.50, 120.82 ppm; 3.53 A): 1 out of 5 assignments used, quality = 0.56: HA PRO 98 + H GLN 101 OK 56 100 60 93 3.5-4.5 3438=67, 3437/467=31...(6) HA LEU 86 - H LEU 89 far 5 51 10 - 4.0-5.4 HA GLU 99 - H GLN 101 far 0 96 0 - 4.7-5.2 HA ARG 103 - H GLN 101 far 0 85 0 - 6.7-7.2 HA LEU 118 - H GLN 101 far 0 60 0 - 9.3-10.4 Violated in 18 structures by 0.70 A. Peak 470 from n15no.peaks (3.78, 8.50, 120.82 ppm; 4.14 A): 1 out of 13 assignments used, quality = 0.49: HD3 PRO 112 + H LEU 89 OK 49 51 100 96 2.3-4.5 2.3/3811=55, 2.3/3813=47...(10) HA LEU 84 - H LEU 89 poor 17 74 23 - 4.3-6.5 HA ARG 66 - H LEU 89 far 0 64 0 - 5.2-7.4 HA LEU 93 - H GLN 101 far 0 65 0 - 5.3-6.6 HA LEU 62 - H LEU 89 far 0 87 0 - 6.4-8.4 HA3 GLY 94 - H GLN 101 far 0 98 0 - 6.7-9.6 HA LYS 80 - H LEU 89 far 0 81 0 - 7.0-10.9 HA VAL 104 - H GLN 101 far 0 87 0 - 7.2-8.0 HA2 GLY 94 - H GLN 101 far 0 78 0 - 7.5-10.6 HA LEU 93 - H LEU 89 far 0 51 0 - 7.7-9.5 HA GLU 113 - H LEU 89 far 0 68 0 - 8.1-10.2 HA2 GLY 94 - H LEU 89 far 0 62 0 - 8.7-10.2 HA3 GLY 94 - H LEU 89 far 0 83 0 - 9.4-11.1 Violated in 10 structures by 0.19 A. Peak 471 from n15no.peaks (3.56, 8.50, 120.82 ppm; 3.53 A): 1 out of 1 assignment used, quality = 1.00: HA GLN 101 + H GLN 101 OK 100 100 100 100 2.7-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 473 from n15no.peaks (3.10, 8.51, 120.96 ppm; 5.11 A): 1 out of 5 assignments used, quality = 0.99: HB2 PHE 92 + H LEU 89 OK 99 100 100 99 4.3-5.2 3168/3.0=85, 3185/4.7=61...(5) HD2 ARG 66 - H LEU 89 far 0 97 0 - 7.2-10.5 HA CYS 69 - H LEU 89 far 0 90 0 - 8.0-10.3 HB2 PHE 92 - H GLN 101 far 0 87 0 - 8.7-10.7 HE2 LYS 80 - H LEU 89 far 0 85 0 - 8.8-14.2 Violated in 4 structures by 0.03 A. Peak 474 from n15no.peaks (4.00, 8.50, 120.82 ppm; 3.55 A): 1 out of 8 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...(10) HA PRO 112 - H LEU 89 far 2 62 3 - 4.2-5.9 HB3 SER 111 - H LEU 89 far 0 84 0 - 5.2-8.1 HA PHE 92 - H LEU 89 far 0 83 0 - 6.4-7.4 HA GLN 105 - H GLN 101 far 0 63 0 - 8.0-8.7 HA GLN 105 - H LEU 89 far 0 49 0 - 8.7-12.6 HA PHE 92 - H GLN 101 far 0 98 0 - 9.0-10.0 QA GLY 121 - H GLN 101 far 0 71 0 - 9.7-11.2 Violated in 6 structures by 0.00 A. Peak 475 from n15no.peaks (3.56, 7.62, 112.44 ppm; 4.54 A): 1 out of 1 assignment used, quality = 1.00: HA GLN 101 + HE21 GLN 101 OK 100 100 100 100 1.9-4.5 656/1194=76, 3523=71...(16) Violated in 1 structures by 0.02 A. Peak 476 from n15no.peaks (4.16, 7.62, 112.44 ppm; 4.72 A): 0 out of 3 assignments used, quality = 0.00: HA PRO 98 - HE21 GLN 101 far 15 100 15 - 3.8-7.3 HA ARG 103 - HE21 GLN 101 far 0 85 0 - 6.4-10.4 HA GLU 99 - HE21 GLN 101 far 0 96 0 - 8.1-9.6 Violated in 18 structures by 1.36 A. Peak 477 from n15no.peaks (3.57, 6.71, 112.45 ppm; 4.97 A): 1 out of 2 assignments used, quality = 0.96: HA GLN 101 + HE22 GLN 101 OK 96 96 100 100 2.8-5.7 475/1.7=87, 656/3.5=78...(13) HD3 PRO 109 - HE22 GLN 101 far 0 68 0 - 6.0-12.5 Violated in 9 structures by 0.20 A. Peak 478 from n15no.peaks (4.16, 6.71, 112.45 ppm; 4.80 A): 0 out of 4 assignments used, quality = 0.00: HA PRO 98 - HE22 GLN 101 far 15 100 15 - 4.2-8.0 HA ARG 103 - HE22 GLN 101 far 0 85 0 - 7.1-11.4 HA GLU 99 - HE22 GLN 101 far 0 96 0 - 8.9-10.2 HA LEU 118 - HE22 GLN 101 far 0 60 0 - 9.2-15.0 Violated in 18 structures by 1.50 A. Peak 479 from n15no.peaks (7.62, 6.71, 112.45 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: HE21 GLN 101 + HE22 GLN 101 OK 100 100 100 100 1.7-1.7 1.7=100 H ALA 95 - HE22 GLN 101 far 0 97 0 - 3.8-6.0 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 lone 3 81 33 12 1.8-6.3 1229/3.5=8, 1228/3.5=4 Violated in 0 structures by 0.00 A. Peak 481 from n15no.peaks (8.50, 7.62, 112.44 ppm; 4.66 A): 1 out of 3 assignments used, quality = 1.00: H GLN 101 + HE21 GLN 101 OK 100 100 100 100 4.3-4.9 4109/1194=75...(14) H ALA 116 - HE21 GLN 101 far 0 100 0 - 9.6-12.8 H LEU 89 - HE21 GLN 101 far 0 99 0 - 9.9-12.5 Violated in 11 structures by 0.11 A. Peak 482 from n15no.peaks (8.50, 6.71, 112.45 ppm; 5.41 A): 1 out of 3 assignments used, quality = 0.97: H GLN 101 + HE22 GLN 101 OK 97 100 98 100 5.5-6.0 481/1.7=95, 4109/3.5=87...(12) H ALA 116 - HE22 GLN 101 far 0 100 0 - 8.5-14.1 H LEU 89 - HE22 GLN 101 far 0 99 0 - 9.4-12.7 Violated in 20 structures by 0.44 A. Peak 483 from n15no.peaks (4.74, 8.08, 118.45 ppm; 4.27 A): 0 out of 1 assignment used, quality = 0.00: HA PRO 97 - H ALA 102 far 0 68 0 - 5.9-6.7 Violated in 20 structures by 2.25 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 3.0=100 HA PRO 98 + H ALA 102 OK 53 83 95 67 2.5-3.9 3438/467=26, 3437=24...(7) HA GLU 99 - H ALA 102 far 0 97 0 - 4.4-4.9 Violated in 0 structures by 0.00 A. Peak 485 from n15no.peaks (3.57, 8.08, 118.45 ppm; 4.11 A): 1 out of 2 assignments used, quality = 0.96: HA GLN 101 + H ALA 102 OK 96 96 100 100 3.5-3.6 3.6=100 HD3 PRO 109 - H ALA 102 far 0 68 0 - 9.8-11.6 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 = 0.94: H ARG 103 + H VAL 104 OK 94 97 100 97 2.5-2.8 226=38, 495/494=32...(16) H ILE 100 - H VAL 104 far 0 100 0 - 5.5-7.0 H TRP 72 - H GLU 41 far 0 62 0 - 5.5-9.4 HZ2 TRP 72 - H GLU 41 far 0 85 0 - 7.1-9.9 QE PHE 47 - H GLU 41 far 0 85 0 - 9.4-12.0 Violated in 0 structures by 0.00 A. Peak 487 from n15no.peaks (7.46, 8.02, 116.42 ppm; 3.75 A): 2 out of 3 assignments used, quality = 1.00: H GLN 107 + H ARG 108 OK 100 100 100 100 2.2-4.2 491=99, 1233/4.0=50...(9) HE21 GLN 107 + H ARG 108 OK 40 73 93 59 1.7-4.8 508/3.6=22, 6.6/491=18...(8) H SER 111 - H ARG 108 far 0 99 0 - 6.9-7.8 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 4 assignments used, quality = 0.97: HA VAL 104 + HE22 GLN 107 OK 97 100 98 100 1.9-4.8 489/1.7=78, 3588/2.3=66...(12) HA2 GLY 110 - HE22 GLN 107 far 0 87 0 - 6.3-12.5 HD2 PRO 97 - HE22 GLN 107 far 0 89 0 - 9.0-16.0 HA GLU 113 - HE22 GLN 107 far 0 100 0 - 9.5-13.3 Violated in 2 structures by 0.07 A. Peak 489 from n15no.peaks (3.79, 7.49, 112.33 ppm; 4.34 A): 1 out of 4 assignments used, quality = 0.95: HA VAL 104 + HE21 GLN 107 OK 95 100 95 100 1.8-5.3 488/1.7=75, 3588/2.3=65...(13) HA2 GLY 110 - HE21 GLN 107 far 0 71 0 - 6.2-10.9 HA GLU 113 - HE21 GLN 107 far 0 100 0 - 9.6-12.4 HD2 PRO 97 - HE21 GLN 107 far 0 73 0 - 9.8-15.4 Violated in 4 structures by 0.12 A. Peak 490 from n15no.peaks (8.07, 7.46, 118.05 ppm; 3.91 A): 1 out of 2 assignments used, quality = 0.84: H GLY 106 + H GLN 107 OK 84 99 100 85 2.4-2.8 4.7=59, 4.7/509=29...(5) H ALA 102 - H GLN 107 far 0 99 0 - 7.7-8.7 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 = 0.92: H ARG 108 + H GLN 107 OK 92 99 100 92 2.2-4.2 487=57, 4.0/1233=43...(10) Violated in 14 structures by 0.23 A. Peak 492 from n15no.peaks (7.46, 8.07, 106.66 ppm; 4.86 A): 2 out of 2 assignments used, quality = 1.00: H GLN 107 + H GLY 106 OK 100 100 100 100 2.4-2.8 4.7=100 HE21 GLN 107 + H GLY 106 OK 24 73 48 68 3.6-8.7 6.6/490=35, 506/2.5=23...(4) Violated in 0 structures by 0.00 A. Peak 493 from n15no.peaks (8.58, 8.07, 106.66 ppm; 5.09 A): 1 out of 1 assignment used, quality = 0.99: H GLN 105 + H GLY 106 OK 99 99 100 100 2.5-3.0 4.7=100 Violated in 0 structures by 0.00 A. Peak 494 from n15no.peaks (7.97, 8.58, 118.94 ppm; 3.16 A): 1 out of 2 assignments used, quality = 0.99: H VAL 104 + H GLN 105 OK 99 100 100 99 2.5-2.9 637=87, 2.8/1219=50...(11) H ALA 115 - H GLN 105 far 0 73 0 - 8.7-10.7 Violated in 0 structures by 0.00 A. Peak 495 from n15no.peaks (7.37, 8.58, 118.94 ppm; 4.09 A): 1 out of 2 assignments used, quality = 0.86: H ARG 103 + H GLN 105 OK 86 87 100 99 3.7-4.1 486/494=72, 3.6/513=57...(8) H ILE 100 - H GLN 105 far 0 95 0 - 7.2-8.0 Violated in 0 structures by 0.00 A. Peak 496 from n15no.peaks (4.13, 7.26, 110.68 ppm; 4.75 A): 1 out of 3 assignments used, quality = 1.00: HA ALA 102 + HE21 GLN 105 OK 100 100 100 100 2.7-4.1 1591=92, 1588/2.3=85...(9) HA PRO 98 - HE21 GLN 105 far 8 63 13 - 4.4-7.9 HA GLU 99 - HE21 GLN 105 far 0 87 0 - 8.4-10.5 Violated in 0 structures by 0.00 A. Peak 497 from n15no.peaks (4.14, 6.70, 110.68 ppm; 5.03 A): 1 out of 3 assignments used, quality = 0.98: HA ALA 102 + HE22 GLN 105 OK 98 98 100 100 3.4-5.8 1588/2.3=88, 496/1.7=84...(9) HA PRO 98 - HE22 GLN 105 far 8 83 10 - 4.8-9.3 HA GLU 99 - HE22 GLN 105 far 0 97 0 - 8.6-12.2 Violated in 15 structures by 0.40 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 3.0-3.6 3.6=100 HA ARG 108 + H ARG 108 OK 71 71 100 100 2.3-2.8 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 2 assignments used, quality = 0.00: HA ALA 102 - H ARG 108 far 0 98 0 - 7.8-10.8 HA PHE 50 - H ARG 408 far 0 100 0 - 9.2-61.1 Violated in 20 structures by 6.27 A. Peak 500 from n15no.peaks (3.99, 8.02, 116.42 ppm; 4.25 A): 0 out of 4 assignments used, quality = 0.00: HA GLN 105 - H ARG 108 poor 15 95 25 62 3.6-6.6 3632/4.2=47, 527/491=25 QA GLY 127 - H ARG 108 far 0 85 0 - 8.8-19.2 HB3 SER 111 - H ARG 108 far 0 99 0 - 9.2-11.7 HA ILE 100 - H ARG 108 far 0 73 0 - 9.6-11.7 Violated in 19 structures by 1.32 A. Peak 501 from n15no.peaks (3.64, 8.02, 116.42 ppm; 3.91 A): 1 out of 1 assignment used, quality = 0.67: HD2 PRO 109 + H ARG 108 OK 67 78 100 86 2.0-3.1 4.8=54, 2.3/1247=41...(8) Violated in 0 structures by 0.00 A. Peak 502 from n15no.peaks (3.20, 8.02, 116.42 ppm; 4.85 A): 0 out of 0 assignments used, quality = 0.00: Peak 503 from n15no.peaks (3.95, 6.90, 112.33 ppm; 4.76 A): 2 out of 7 assignments used, quality = 0.69: HA ALA 115 + HE22 GLN 107 OK 54 95 65 88 3.7-6.9 3937/3914=58, 506/1.7=48...(4) QA GLY 106 + HE22 GLN 107 OK 33 100 38 89 4.2-8.1 ~1232=57, 4.4/504=38...(6) HA GLN 105 - HE22 GLN 107 far 4 73 5 - 5.6-8.5 QA GLY 127 - HE22 GLN 107 far 2 87 3 - 5.6-17.7 QA GLY 121 - HE22 GLN 107 far 0 65 0 - 6.1-10.2 HA ALA 116 - HE22 GLN 107 far 0 71 0 - 7.9-9.8 HA LEU 89 - HE22 GLN 107 far 0 93 0 - 9.0-13.7 Violated in 8 structures by 0.13 A. Peak 504 from n15no.peaks (4.33, 6.90, 112.33 ppm; 5.04 A): 2 out of 5 assignments used, quality = 0.96: HA GLN 107 + HE22 GLN 107 OK 95 99 98 98 4.0-5.8 5.7=69, 508/1.7=68...(5) HA ARG 108 + HE22 GLN 107 OK 24 87 43 64 3.1-8.1 468/3.8=34, 508/1.7=23...(4) HA LEU 122 - HE22 GLN 107 far 0 76 0 - 6.3-13.0 HB2 SER 111 - HE22 GLN 107 far 0 73 0 - 7.6-14.7 HA ARG 123 - HE22 GLN 107 far 0 99 0 - 9.3-15.8 Violated in 13 structures by 0.16 A. Peak 505 from n15no.peaks (3.21, 7.49, 112.33 ppm; 5.26 A): 0 out of 0 assignments used, quality = 0.00: Peak 506 from n15no.peaks (3.96, 7.49, 112.33 ppm; 4.66 A): 2 out of 7 assignments used, quality = 0.69: HA ALA 115 + HE21 GLN 107 OK 52 83 75 84 3.9-5.8 3937/3915=58, 503/1.7=47 QA GLY 106 + HE21 GLN 107 OK 36 100 40 90 3.8-8.1 ~1232=55, 4.4/508=39...(7) HA GLN 105 - HE21 GLN 107 far 11 89 13 - 4.5-8.5 QA GLY 127 - HE21 GLN 107 far 0 97 0 - 6.3-17.1 QA GLY 121 - HE21 GLN 107 far 0 83 0 - 7.3-10.3 HA PRO 112 - HE21 GLN 107 far 0 76 0 - 8.8-11.6 HA LEU 89 - HE21 GLN 107 far 0 81 0 - 9.4-12.4 Violated in 10 structures by 0.09 A. Peak 507 from n15no.peaks (4.18, 7.49, 112.33 ppm; 4.83 A): 1 out of 2 assignments used, quality = 0.66: HA LEU 118 + HE21 GLN 107 OK 66 99 70 95 4.1-6.7 887/3915=75, 3.0/1239=64...(4) HA ARG 103 - HE21 GLN 107 poor 19 100 40 48 3.6-9.3 3570/489=28, 4.9/1240=23...(4) Violated in 11 structures by 0.50 A. Peak 508 from n15no.peaks (4.33, 7.49, 112.33 ppm; 4.50 A): 2 out of 4 assignments used, quality = 0.90: HA GLN 107 + HE21 GLN 107 OK 86 99 93 93 3.7-5.4 504/1.7=52, 5.7=49...(6) HA ARG 108 + HE21 GLN 107 OK 29 87 45 73 3.8-6.8 468/3.8=29, 3617/1240=26...(7) HA LEU 122 - HE21 GLN 107 far 0 76 0 - 7.4-12.5 HB2 SER 111 - HE21 GLN 107 far 0 73 0 - 8.3-13.2 Violated in 5 structures by 0.04 A. Peak 509 from n15no.peaks (8.58, 7.46, 118.05 ppm; 5.04 A): 1 out of 1 assignment used, quality = 0.98: H GLN 105 + H GLN 107 OK 98 99 100 99 3.8-4.3 3.5/1235=78, 3.6/528=74...(6) Violated in 0 structures by 0.00 A. Peak 510 from n15no.peaks (7.49, 6.90, 112.33 ppm; 2.40 A): 1 out of 1 assignment used, quality = 0.99: HE21 GLN 107 + HE22 GLN 107 OK 99 99 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 511 from n15no.peaks (6.90, 7.49, 112.33 ppm; 2.40 A): 1 out of 3 assignments used, quality = 1.00: HE22 GLN 107 + HE21 GLN 107 OK 100 100 100 100 1.7-1.7 1.7=100 QD PHE 92 - HE21 GLN 107 far 0 90 0 - 7.7-9.9 HZ PHE 92 - HE21 GLN 107 far 0 97 0 - 8.1-10.1 Violated in 0 structures by 0.00 A. Peak 512 from n15no.peaks (8.56, 6.90, 112.33 ppm; 4.91 A): 1 out of 1 assignment used, quality = 0.32: H GLN 105 + HE22 GLN 107 OK 32 92 40 86 4.7-8.1 3.6/488=68, 4.4/1243=40...(4) Violated in 17 structures by 1.40 A. Peak 513 from n15no.peaks (4.14, 8.58, 118.94 ppm; 3.82 A): 1 out of 3 assignments used, quality = 0.98: HA ALA 102 + H GLN 105 OK 98 98 100 100 3.5-4.3 1594=69, 1587/1216=63...(9) HA PRO 98 - H GLN 105 far 0 83 0 - 7.1-8.7 HA GLU 99 - H GLN 105 far 0 97 0 - 8.6-9.3 Violated in 7 structures by 0.09 A. Peak 514 from n15no.peaks (3.98, 8.58, 118.94 ppm; 3.30 A): 1 out of 4 assignments used, quality = 1.00: HA GLN 105 + H GLN 105 OK 100 100 100 100 2.7-2.8 3.0=100 QA GLY 106 - H GLN 105 far 0 65 0 - 4.4-4.8 QA GLY 127 - H GLN 105 far 0 97 0 - 8.8-18.6 HA PHE 92 - H GLN 105 far 0 93 0 - 9.1-11.2 Violated in 0 structures by 0.00 A. Peak 515 from n15no.peaks (3.80, 8.58, 118.94 ppm; 3.80 A): 1 out of 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 - 7.6-10.3 HD2 PRO 97 - H GLN 105 far 0 89 0 - 8.3-10.5 Violated in 0 structures by 0.00 A. Peak 516 from n15no.peaks (3.58, 8.58, 118.94 ppm; 4.31 A): 1 out of 2 assignments used, quality = 0.83: HA GLN 101 + H GLN 105 OK 83 85 100 98 3.1-4.4 738/494=65, 3501/1219=62...(5) HD3 PRO 109 - H GLN 105 far 0 85 0 - 5.3-7.0 Violated in 6 structures by 0.02 A. Peak 517 from n15no.peaks (3.99, 7.26, 110.68 ppm; 4.94 A): 1 out of 5 assignments used, quality = 0.83: HA GLN 105 + HE21 GLN 105 OK 83 83 100 100 2.8-5.8 460/2.3=82, 5.7=66...(7) HA ILE 100 - HE21 GLN 105 far 0 89 0 - 6.6-9.3 HA PHE 92 - HE21 GLN 105 far 0 100 0 - 8.6-11.5 HA GLN 91 - HE21 GLN 105 far 0 73 0 - 9.6-12.0 HA PRO 112 - HE21 GLN 105 far 0 93 0 - 9.9-14.8 Violated in 3 structures by 0.06 A. Peak 518 from n15no.peaks (3.70, 7.26, 110.68 ppm; 5.43 A): 0 out of 0 assignments used, quality = 0.00: Peak 519 from n15no.peaks (3.14, 7.26, 110.68 ppm; 5.50 A): 0 out of 1 assignment used, quality = 0.00: HD3 ARG 108 - HE21 GLN 105 far 0 99 0 - 9.0-13.3 Violated in 20 structures by 5.53 A. Peak 520 from n15no.peaks (3.99, 6.70, 110.68 ppm; 5.50 A): 1 out of 5 assignments used, quality = 0.95: HA GLN 105 + HE22 GLN 105 OK 95 95 100 100 3.0-5.9 460/2.3=95, 5.7=91...(7) HA ILE 100 - HE22 GLN 105 far 0 73 0 - 7.3-10.8 HA PHE 92 - HE22 GLN 105 far 0 99 0 - 7.3-12.7 HA GLN 91 - HE22 GLN 105 far 0 89 0 - 8.3-11.7 HA PRO 112 - HE22 GLN 105 far 0 99 0 - 8.3-15.0 Violated in 4 structures by 0.07 A. Peak 521 from n15no.peaks (3.74, 6.70, 110.68 ppm; 5.50 A): 1 out of 2 assignments used, quality = 0.68: HA LEU 93 + HE22 GLN 105 OK 68 97 78 90 2.6-8.4 881/1231=73, 4.0/1230=54...(5) HA2 GLY 94 - HE22 GLN 105 far 14 92 15 - 5.0-9.3 Violated in 5 structures by 0.34 A. Peak 522 from n15no.peaks (4.14, 8.07, 106.66 ppm; 5.10 A): 1 out of 4 assignments used, quality = 0.97: HA ALA 102 + H GLY 106 OK 97 98 100 98 3.4-4.6 1587/3.7=82, 513/4.7=65...(4) HA PRO 98 - H GLY 106 far 0 83 0 - 8.3-10.2 HA GLU 99 - H GLY 106 far 0 97 0 - 9.3-10.2 HA PHE 50 - H GLY 406 far 0 100 0 - 10.0-59.3 Violated in 0 structures by 0.00 A. Peak 523 from n15no.peaks (3.97, 8.07, 106.66 ppm; 3.80 A): 2 out of 4 assignments used, quality = 1.00: HA GLN 105 + H GLY 106 OK 100 100 100 100 3.4-3.6 3.6=100 QA GLY 106 + H GLY 106 OK 83 83 100 100 2.2-2.2 2.5=100 QA GLY 127 - H GLY 106 far 0 100 0 - 7.6-18.6 HA ARG 46 - H GLY 406 far 0 98 0 - 8.7-56.2 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 3 assignments used, quality = 0.70: HA VAL 104 + H GLY 106 OK 70 85 100 82 4.0-4.6 528/490=76, ~3609=20, 489/492=5 QA GLY 128 - H GLY 106 far 2 78 3 - 4.2-21.7 HA3 GLY 94 - H GLY 106 far 0 63 0 - 9.7-12.9 Violated in 0 structures by 0.00 A. Peak 525 from n15no.peaks (4.34, 7.46, 118.05 ppm; 3.43 A): 1 out of 2 assignments used, quality = 0.95: HA GLN 107 + H GLN 107 OK 95 95 100 100 2.8-2.9 3.0=100 HA ARG 108 - H GLN 107 far 0 71 0 - 4.4-5.0 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 2 assignments used, quality = 0.00: HA ALA 102 - H GLN 107 far 0 99 0 - 6.0-7.1 HA PHE 50 - H GLN 407 far 0 92 0 - 8.6-59.8 Violated in 20 structures by 2.63 A. Peak 527 from n15no.peaks (3.97, 7.46, 118.05 ppm; 3.42 A): 2 out of 4 assignments used, quality = 0.95: QA GLY 106 + H GLN 107 OK 83 83 100 100 2.7-2.9 2.6=100 HA GLN 105 + H GLN 107 OK 68 100 83 82 3.5-5.0 3.6/490=39, 500/491=29...(6) QA GLY 127 - H GLN 107 far 0 100 0 - 7.5-18.1 HA ARG 46 - H GLN 407 far 0 98 0 - 9.1-56.8 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 3 assignments used, quality = 0.83: HA VAL 104 + H GLN 107 OK 83 85 100 97 3.2-3.9 2.3/1235=73, 3.6/509=41...(9) QA GLY 128 - H GLN 107 far 2 78 3 - 4.7-20.8 HA2 GLY 110 - H GLN 107 far 0 100 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 529 from n15no.peaks (3.61, 7.46, 118.05 ppm; 4.30 A): 1 out of 1 assignment used, quality = 0.21: HD3 PRO 109 + H GLN 107 OK 21 97 25 85 4.2-5.8 4.8/491=49, 3616/3.3=47...(7) Violated in 19 structures by 1.09 A. Peak 530 from n15no.peaks (3.23, 7.46, 118.05 ppm; 5.32 A): 0 out of 2 assignments used, quality = 0.00: QD ARG 103 - H GLN 107 lone 0 87 30 1 3.7-8.0 QD ARG 46 - H GLN 407 far 0 63 0 - 9.5-37.3 Violated in 19 structures by 1.45 A. Peak 531 from n15no.peaks (7.91, 7.83, 119.62 ppm; 2.86 A): 1 out of 2 assignments used, quality = 0.86: H VAL 119 + H LEU 118 OK 86 100 100 86 2.5-2.9 3969/8239=28...(10) H VAL 119 - H ARG 123 far 0 46 0 - 5.4-6.2 Violated in 5 structures by 0.00 A. Peak 532 from n15no.peaks (8.39, 7.90, 119.43 ppm; 3.33 A): 1 out of 1 assignment used, quality = 1.00: H ASP 120 + H VAL 119 OK 100 100 100 100 2.5-2.8 599=100, 807/1312=42...(6) Violated in 0 structures by 0.00 A. Peak 533 from n15no.peaks (8.51, 7.76, 120.22 ppm; 3.14 A): 1 out of 2 assignments used, quality = 0.99: H ALA 116 + H ALA 117 OK 99 100 100 100 2.4-2.7 631=85, 2.9/1294=51...(15) H GLN 59 - H ALA 117 far 0 85 0 - 6.7-7.6 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 3 assignments used, quality = 0.95: H GLU 114 + H ALA 115 OK 95 100 100 95 2.3-2.5 1277/1282=43...(15) H LEU 118 - H ALA 115 far 0 100 0 - 5.0-5.3 H GLN 82 - H ALA 115 far 0 87 0 - 9.8-14.1 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 2.3-2.7 536=86, 1268/4.2=35...(15) H GLY 110 - H GLU 114 far 0 100 0 - 5.8-6.6 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 3 assignments used, quality = 1.00: H GLU 114 + H GLU 113 OK 100 100 100 100 2.3-2.7 535=99, 4.2/1268=39...(15) H GLN 82 - H GLU 113 far 0 87 0 - 6.5-11.7 H LEU 118 - H GLU 113 far 0 100 0 - 8.1-8.5 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 = 0.99: H GLY 110 + H SER 111 OK 99 100 100 99 2.3-2.8 538=81, 560/553=41...(17) H GLU 113 - H SER 111 far 0 99 0 - 4.6-5.6 Violated in 0 structures by 0.00 A. Peak 538 from n15no.peaks (7.45, 8.92, 107.40 ppm; 3.51 A): 1 out of 2 assignments used, quality = 0.99: H SER 111 + H GLY 110 OK 99 99 100 100 2.3-2.8 537=99, 553/560=47...(18) H GLN 107 - H GLY 110 far 0 92 0 - 7.4-8.4 Violated in 0 structures by 0.00 A. Peak 539 from n15no.peaks (7.82, 8.92, 107.40 ppm; 5.09 A): 0 out of 3 assignments used, quality = 0.00: H GLU 114 - H GLY 110 far 7 100 8 - 5.8-6.6 H LEU 118 - H GLY 110 far 0 98 0 - 8.4-9.0 H GLN 82 - H GLY 110 far 0 71 0 - 9.0-14.0 Violated in 20 structures by 0.97 A. Peak 540 from n15no.peaks (7.93, 8.92, 107.40 ppm; 5.16 A): 1 out of 2 assignments used, quality = 0.94: H ALA 115 + H GLY 110 OK 94 95 100 100 4.5-5.8 566/537=78, 1283/4.1=75...(14) H GLN 91 - H GLY 110 far 0 90 0 - 8.6-11.1 Violated in 11 structures by 0.21 A. Peak 541 from n15no.peaks (7.83, 7.45, 111.47 ppm; 4.00 A): 1 out of 3 assignments used, quality = 1.00: H GLU 114 + H SER 111 OK 100 100 100 100 3.8-4.3 563=100, 1277/3857=62...(9) H GLN 82 - H SER 111 far 0 87 0 - 7.9-11.8 H LEU 118 - H SER 111 far 0 100 0 - 8.0-8.4 Violated in 9 structures by 0.07 A. Peak 542 from n15no.peaks (7.94, 7.45, 111.47 ppm; 4.17 A): 1 out of 3 assignments used, quality = 1.00: H ALA 115 + H SER 111 OK 100 100 100 100 3.3-3.9 566=100, 1282/3857=68...(13) H GLN 91 - H SER 111 far 0 73 0 - 8.5-10.3 H VAL 104 - H SER 111 far 0 73 0 - 9.3-11.4 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 3.8-4.2 534/535=83, 564=80...(14) H GLN 91 - H GLU 113 far 0 73 0 - 9.1-11.2 Violated in 0 structures by 0.00 A. Peak 544 from n15no.peaks (8.51, 8.93, 117.42 ppm; 4.88 A): 1 out of 3 assignments used, quality = 1.00: H ALA 116 + H GLU 113 OK 100 100 100 100 4.5-4.7 634=95, 565/543=71...(12) H LEU 89 - H GLU 113 far 0 100 0 - 6.0-7.9 H GLN 59 - H GLU 113 far 0 85 0 - 8.9-10.1 Violated in 0 structures by 0.00 A. Peak 545 from n15no.peaks (5.02, 8.93, 117.42 ppm; 4.55 A): 1 out of 1 assignment used, quality = 1.00: HA SER 111 + H GLU 113 OK 100 100 100 100 4.0-4.6 3.0/550=74, 3732/549=68...(8) Violated in 1 structures by 0.00 A. Peak 547 from n15no.peaks (3.80, 8.93, 117.42 ppm; 3.30 A): 2 out of 6 assignments used, quality = 1.00: HA GLU 113 + H GLU 113 OK 100 100 100 100 2.8-2.9 3.0=100 HD3 PRO 112 + H GLU 113 OK 94 100 100 94 3.8-3.9 1.8/549=57, 2.3/3814=31...(11) HA LEU 62 - H GLU 113 far 0 83 0 - 6.6-8.0 HA ARG 66 - H GLU 113 far 0 100 0 - 6.7-9.1 HA2 GLY 110 - H GLU 113 far 0 87 0 - 7.2-8.3 HA LYS 80 - H GLU 113 far 0 97 0 - 8.0-12.4 Violated in 0 structures by 0.00 A. Peak 548 from n15no.peaks (3.98, 8.93, 117.42 ppm; 3.86 A): 2 out of 6 assignments used, quality = 1.00: HA PRO 112 + H GLU 113 OK 100 100 100 100 3.4-3.6 3.5=100 HB3 SER 111 + H GLU 113 OK 90 92 100 97 2.2-4.3 1.8/550=72, 3.0/545=46...(11) HA GLN 59 - H GLU 113 far 0 76 0 - 6.8-8.3 HA GLN 82 - H GLU 113 far 0 68 0 - 6.9-12.4 HA PHE 92 - H GLU 113 far 0 93 0 - 9.0-10.5 HB3 SER 79 - H GLU 113 far 0 87 0 - 9.2-14.8 Violated in 0 structures by 0.00 A. Peak 549 from n15no.peaks (4.13, 8.93, 117.42 ppm; 3.77 A): 1 out of 2 assignments used, quality = 0.98: HD2 PRO 112 + H GLU 113 OK 98 99 100 99 2.6-2.7 2.3/3814=44...(11) HA ALA 63 - H GLU 113 far 0 71 0 - 6.7-9.3 Violated in 0 structures by 0.00 A. Peak 550 from n15no.peaks (4.31, 8.93, 117.42 ppm; 3.95 A): 1 out of 1 assignment used, quality = 0.96: HB2 SER 111 + H GLU 113 OK 96 100 100 96 2.2-4.3 3736=69, 3.0/545=48...(6) Violated in 3 structures by 0.04 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; 3.87 A): 1 out of 3 assignments used, quality = 0.96: HA PRO 109 + H SER 111 OK 96 97 100 100 3.7-4.1 2.3/1261=67, 560/537=67...(13) HA LEU 87 - H SER 111 far 0 78 0 - 8.7-11.8 HB2 SER 79 - H SER 111 far 0 63 0 - 9.8-15.4 Violated in 15 structures by 0.13 A. Peak 554 from n15no.peaks (4.31, 7.45, 111.47 ppm; 3.70 A): 1 out of 3 assignments used, quality = 0.97: HB2 SER 111 + H SER 111 OK 97 100 100 97 2.9-3.9 3.8=91, 3734/4.8=32...(4) HA ARG 108 - H SER 111 far 0 100 0 - 5.8-6.9 HA GLN 107 - H SER 111 far 0 90 0 - 9.8-10.8 Violated in 8 structures by 0.06 A. Peak 555 from n15no.peaks (4.08, 7.45, 111.47 ppm; 4.10 A): 0 out of 2 assignments used, quality = 0.00: HA GLU 85 - H SER 111 far 10 98 10 - 4.6-6.9 HA GLU 114 - H SER 111 far 0 100 0 - 5.3-6.0 Violated in 20 structures by 0.97 A. Peak 557 from n15no.peaks (3.99, 7.45, 111.47 ppm; 3.86 A): 1 out of 4 assignments used, quality = 1.00: HB3 SER 111 + H SER 111 OK 100 100 100 100 2.6-4.0 3.8=100 HA PRO 112 - H SER 111 far 0 93 0 - 4.8-5.1 HA GLN 105 - H SER 111 far 0 83 0 - 7.7-10.3 HA PHE 92 - H SER 111 far 0 100 0 - 9.4-11.0 Violated in 11 structures by 0.06 A. Peak 558 from n15no.peaks (3.82, 7.45, 111.47 ppm; 3.63 A): 1 out of 7 assignments used, quality = 1.00: HA2 GLY 110 + H SER 111 OK 100 100 100 100 3.1-3.4 3.6=100 HD3 PRO 112 - H SER 111 far 0 97 0 - 4.8-5.0 HA GLU 81 - H SER 111 far 0 89 0 - 5.1-9.7 HA GLU 113 - H SER 111 far 0 87 0 - 6.9-7.4 HA VAL 104 - H SER 111 far 0 85 0 - 7.3-9.4 HA ARG 66 - H SER 111 far 0 90 0 - 9.4-12.3 HA LYS 80 - H SER 111 far 0 68 0 - 9.6-14.1 Violated in 0 structures by 0.00 A. Peak 559 from n15no.peaks (5.00, 8.92, 107.40 ppm; 5.17 A): 1 out of 1 assignment used, quality = 0.89: HA SER 111 + H GLY 110 OK 89 90 100 99 4.7-5.2 3.0/537=96, ~3722=41...(5) Violated in 1 structures by 0.00 A. Peak 560 from n15no.peaks (4.47, 8.92, 107.40 ppm; 3.06 A): 1 out of 2 assignments used, quality = 0.94: HA PRO 109 + H GLY 110 OK 94 97 100 97 3.5-3.6 3693=75, 2.3/1255=38...(12) HA LEU 87 - H GLY 110 far 0 78 0 - 8.9-12.5 Violated in 20 structures by 0.50 A. Peak 561 from n15no.peaks (4.30, 8.92, 107.40 ppm; 3.44 A): 2 out of 3 assignments used, quality = 0.93: HA3 GLY 110 + H GLY 110 OK 90 90 100 100 2.3-2.4 3.0=100 HA ARG 108 + H GLY 110 OK 27 85 85 38 3.3-4.8 4.8/560=31, 1276/1256=6 HB2 SER 111 - H GLY 110 far 0 95 0 - 5.2-6.4 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 3.0=100 HA VAL 104 - H GLY 110 far 0 85 0 - 5.7-8.4 HA GLU 81 - H GLY 110 far 0 89 0 - 6.3-12.0 HD3 PRO 112 - H GLY 110 far 0 97 0 - 6.5-7.3 HA GLU 113 - H GLY 110 far 0 87 0 - 9.0-9.7 Violated in 0 structures by 0.00 A. Peak 563 from n15no.peaks (7.46, 7.83, 120.84 ppm; 3.92 A): 1 out of 1 assignment used, quality = 1.00: H SER 111 + H GLU 114 OK 100 100 100 100 3.8-4.3 541=94, 3857/1277=60...(9) Violated in 11 structures by 0.11 A. Peak 564 from n15no.peaks (8.93, 7.95, 121.30 ppm; 4.15 A): 2 out of 2 assignments used, quality = 1.00: H GLU 113 + H ALA 115 OK 100 100 100 100 3.8-4.2 543=80, 535/534=74...(14) H GLY 110 + H ALA 115 OK 24 97 25 100 4.5-5.8 537/566=58, 4.1/1283=56...(13) Violated in 0 structures by 0.00 A. Peak 565 from n15no.peaks (8.51, 7.95, 121.30 ppm; 3.19 A): 1 out of 3 assignments used, quality = 0.99: H ALA 116 + H ALA 115 OK 99 100 100 99 2.4-2.7 630=60, 982/2.9=50...(14) H LEU 89 - H ALA 115 far 0 100 0 - 7.0-8.3 H GLN 59 - H ALA 115 far 0 85 0 - 9.1-9.7 Violated in 0 structures by 0.00 A. Peak 566 from n15no.peaks (7.46, 7.95, 121.30 ppm; 3.98 A): 1 out of 2 assignments used, quality = 1.00: H SER 111 + H ALA 115 OK 100 100 100 100 3.3-3.9 542=86, 3857/1282=63...(13) H GLN 107 - H ALA 115 far 0 99 0 - 8.9-10.8 Violated in 0 structures by 0.00 A. Peak 567 from n15no.peaks (3.80, 7.95, 121.30 ppm; 4.07 A): 1 out of 6 assignments used, quality = 0.96: HA GLU 113 + H ALA 115 OK 96 100 98 99 4.3-4.8 3.6/534=70, 3842/1285=59...(9) HD3 PRO 112 - H ALA 115 far 0 100 0 - 5.6-6.0 HA VAL 104 - H ALA 115 far 0 100 0 - 6.2-8.5 HA2 GLY 110 - H ALA 115 far 0 87 0 - 6.3-6.9 HA LEU 62 - H ALA 115 far 0 83 0 - 8.0-9.0 HA ARG 66 - H ALA 115 far 0 100 0 - 9.7-12.1 Violated in 20 structures by 0.52 A. Peak 568 from n15no.peaks (4.09, 7.95, 121.30 ppm; 3.57 A): 1 out of 4 assignments used, quality = 1.00: HA GLU 114 + H ALA 115 OK 100 100 100 100 3.5-3.6 3.6=100 HA GLU 85 - H ALA 115 far 0 90 0 - 6.8-8.3 HA ALA 63 - H ALA 115 far 0 96 0 - 9.2-11.8 HD2 PRO 58 - H ALA 115 far 0 100 0 - 9.9-10.7 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 7 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 - 5.0-5.3 HA LEU 89 - H ALA 115 far 0 93 0 - 5.4-6.5 HA GLN 59 - H ALA 115 far 0 99 0 - 7.7-9.3 HA GLN 105 - H ALA 115 far 0 73 0 - 8.0-10.7 HA GLN 82 - H ALA 115 far 0 100 0 - 9.1-13.7 QA GLY 121 - H ALA 115 far 0 65 0 - 9.8-10.8 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 3 assignments used, quality = 0.97: HA GLU 114 + H GLU 114 OK 97 97 100 100 2.9-2.9 3.0=100 HA GLU 85 - H GLU 114 far 0 73 0 - 6.6-8.1 HA ALA 63 - H GLU 114 far 0 100 0 - 8.6-11.4 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 7 assignments used, quality = 1.00: HA GLU 113 + H GLU 114 OK 100 100 100 100 3.5-3.5 3.6=100 HD3 PRO 112 - H GLU 114 far 0 96 0 - 5.2-5.5 HA2 GLY 110 - H GLU 114 far 0 71 0 - 6.2-7.0 HA LEU 62 - H GLU 114 far 0 95 0 - 8.5-9.7 HA VAL 104 - H GLU 114 far 0 100 0 - 8.7-10.7 HA ARG 66 - H GLU 114 far 0 99 0 - 9.0-11.7 HA LYS 80 - H GLU 114 far 0 100 0 - 9.8-14.4 Violated in 0 structures by 0.00 A. Peak 572 from n15no.peaks (5.02, 7.83, 120.84 ppm; 5.14 A): 1 out of 1 assignment used, quality = 0.99: HA SER 111 + H GLU 114 OK 99 100 100 99 4.6-4.8 3.0/563=88, 545/535=73...(6) Violated in 0 structures by 0.00 A. Peak 573 from n15no.peaks (4.47, 7.95, 121.30 ppm; 4.43 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 109 + H ALA 115 OK 100 100 100 100 4.2-5.1 2.3/1283=89, 2.3/3704=81...(12) Violated in 13 structures by 0.16 A. Peak 574 from n15no.peaks (7.84, 7.76, 120.22 ppm; 2.52 A): 1 out of 2 assignments used, quality = 0.68: H LEU 118 + H ALA 117 OK 68 100 100 69 2.4-2.6 1694/1695=38...(8) H GLU 114 - H ALA 117 far 0 98 0 - 4.7-5.1 Violated in 10 structures by 0.02 A. Peak 575 from n15no.peaks (3.82, 7.76, 120.22 ppm; 4.25 A): 1 out of 5 assignments used, quality = 0.64: HA GLU 113 + H ALA 117 OK 64 71 95 95 4.4-5.2 1623/1294=76, 975/533=51...(4) HA VAL 104 - H ALA 117 far 0 68 0 - 7.1-8.5 HD3 PRO 58 - H ALA 117 far 0 99 0 - 7.6-8.4 HD3 PRO 112 - H ALA 117 far 0 89 0 - 9.1-9.6 HA2 GLY 110 - H ALA 117 far 0 100 0 - 10.0-10.5 Violated in 20 structures by 0.61 A. Peak 576 from n15no.peaks (3.91, 7.76, 120.22 ppm; 3.76 A): 2 out of 3 assignments used, quality = 0.99: HA ALA 116 + H ALA 117 OK 96 96 100 100 3.4-3.5 3.6=100 HA ALA 115 + H ALA 117 OK 71 73 100 96 3.8-4.1 2.1/1295=70, 3.6/533=58...(10) HA LEU 89 - H ALA 117 far 0 76 0 - 8.7-9.9 Violated in 0 structures by 0.00 A. Peak 577 from n15no.peaks (4.11, 7.76, 120.22 ppm; 3.70 A): 1 out of 4 assignments used, quality = 0.67: HA GLU 114 + H ALA 117 OK 67 73 100 92 3.4-3.8 2.5/1292=55, 3874/533=41...(6) HD2 PRO 58 - H ALA 117 far 0 83 0 - 7.3-8.3 HD2 PRO 112 - H ALA 117 far 0 78 0 - 8.6-9.0 HA ALA 63 - H ALA 117 far 0 97 0 - 9.5-12.2 Violated in 7 structures by 0.02 A. Peak 578 from n15no.peaks (4.23, 7.76, 120.22 ppm; 3.14 A): 1 out of 2 assignments used, quality = 0.96: HA ALA 117 + H ALA 117 OK 96 96 100 100 2.8-2.9 2.9=100 HA2 GLY 57 - H ALA 117 far 0 81 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 579 from n15no.peaks (8.44, 7.88, 121.03 ppm; 4.24 A): 1 out of 1 assignment used, quality = 0.80: H ARG 44 + H ALA 42 OK 80 87 100 92 3.8-4.4 160/3.6=61, 121/4.6=49...(6) Violated in 5 structures by 0.02 A. Peak 580 from n15no.peaks (4.05, 7.88, 121.03 ppm; 3.18 A): 2 out of 4 assignments used, quality = 0.99: HA ALA 42 + H ALA 42 OK 99 99 100 100 2.8-2.9 2.9=100 HA2 GLY 39 + H ALA 42 OK 29 97 53 57 3.2-5.1 1504/2.9=31, ~1510=20...(4) HA ALA 43 - H ALA 42 far 0 100 0 - 4.9-5.4 HA LEU 68 - H ALA 42 far 0 92 0 - 8.8-12.5 Violated in 0 structures by 0.00 A. Peak 582 from n15no.peaks (7.06, 7.90, 119.43 ppm; 4.92 A): 1 out of 1 assignment used, quality = 0.99: QE PHE 92 + H VAL 119 OK 99 99 100 100 3.8-4.9 3973/1312=86, 2.2/627=80...(10) Violated in 0 structures by 0.00 A. Peak 583 from n15no.peaks (3.48, 7.90, 119.43 ppm; 3.42 A): 1 out of 1 assignment used, quality = 1.00: HA VAL 119 + H VAL 119 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 584 from n15no.peaks (3.94, 7.90, 119.43 ppm; 3.60 A): 2 out of 6 assignments used, quality = 0.84: HA ALA 116 + H VAL 119 OK 72 87 100 83 3.3-3.9 3883/3969=29, 624/599=25...(8) HA ALA 115 + H VAL 119 OK 42 99 53 80 4.0-4.9 586/531=32, 8118/1310=25...(7) HA GLN 59 - H VAL 119 far 0 95 0 - 7.9-9.3 QA GLY 127 - H VAL 119 far 0 71 0 - 8.7-15.9 QA GLY 106 - H VAL 119 far 0 98 0 - 9.3-10.7 HA LEU 89 - H VAL 119 far 0 99 0 - 9.5-10.3 Violated in 6 structures by 0.01 A. Peak 585 from n15no.peaks (4.21, 7.90, 119.43 ppm; 3.74 A): 1 out of 3 assignments used, quality = 0.92: HA LEU 118 + H VAL 119 OK 92 92 100 100 3.5-3.6 3.6=100 HA ARG 103 - H VAL 119 far 0 71 0 - 6.9-9.2 HA2 GLY 57 - H VAL 119 far 0 100 0 - 8.1-9.9 Violated in 0 structures by 0.00 A. Peak 586 from n15no.peaks (3.94, 7.83, 119.62 ppm; 3.72 A): 2 out of 9 assignments used, quality = 0.99: HA ALA 115 + H LEU 118 OK 96 99 100 97 3.2-3.6 3942/3921=52...(9) HA ALA 116 + H LEU 118 OK 69 87 85 93 3.9-4.7 3.6/574=66, 584/531=38...(7) HA GLN 59 - H LEU 118 far 0 95 0 - 7.8-9.6 QA GLY 127 - H ARG 123 far 0 27 0 - 7.8-11.9 HA ALA 116 - H ARG 123 far 0 35 0 - 8.0-8.8 QA GLY 127 - H LEU 118 far 0 71 0 - 8.7-16.6 HA LEU 89 - H LEU 118 far 0 99 0 - 9.3-10.3 QA GLY 106 - H LEU 118 far 0 98 0 - 9.7-10.9 HA ALA 115 - H ARG 123 far 0 45 0 - 9.8-10.8 Violated in 0 structures by 0.00 A. Peak 587 from n15no.peaks (4.44, 8.49, 109.93 ppm; 4.78 A): 1 out of 1 assignment used, quality = 0.99: HA PRO 126 + H GLY 127 OK 99 99 100 100 2.2-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 588 from n15no.peaks (3.98, 8.49, 109.93 ppm; 4.99 A): 1 out of 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 0 100 0 - 6.1-12.2 QA GLY 106 - H GLY 127 far 0 65 0 - 7.4-19.7 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 = 0.98: H ARG 124 + H GLU 125 OK 98 99 100 99 1.8-4.2 3.0/605=72, 590=68...(6) Violated in 4 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 1.8-4.2 589=99, 605/3.0=85...(6) Violated in 0 structures by 0.00 A. Peak 591 from n15no.peaks (7.82, 8.00, 120.99 ppm; 3.63 A): 1 out of 2 assignments used, quality = 0.94: H ARG 123 + H ARG 124 OK 94 96 100 98 2.5-3.6 609=95, 1300/4.0=39...(7) H LEU 118 - H ARG 124 far 0 89 0 - 9.1-11.0 Violated in 1 structures by 0.00 A. Peak 592 from n15no.peaks (7.97, 7.64, 120.60 ppm; 3.20 A): 1 out of 2 assignments used, quality = 0.98: H GLY 121 + H LEU 122 OK 98 100 100 98 2.3-2.5 617=82, 1319/1326=34...(11) H VAL 104 - H LEU 122 far 0 100 0 - 6.6-8.4 Violated in 0 structures by 0.00 A. Peak 593 from n15no.peaks (7.82, 7.64, 120.60 ppm; 3.08 A): 1 out of 2 assignments used, quality = 0.92: H ARG 123 + H LEU 122 OK 92 96 100 97 2.2-2.6 603=75, 3985/3.0=34...(9) H LEU 118 - H LEU 122 far 0 89 0 - 5.6-6.6 Violated in 0 structures by 0.00 A. Peak 594 from n15no.peaks (8.39, 7.64, 120.60 ppm; 4.54 A): 1 out of 1 assignment used, quality = 1.00: H ASP 120 + H LEU 122 OK 100 100 100 100 3.8-4.2 597/592=82, 3.6/616=69...(7) Violated in 0 structures by 0.00 A. Peak 596 from n15no.peaks (8.39, 7.97, 105.36 ppm; 3.50 A): 1 out of 1 assignment used, quality = 1.00: H ASP 120 + H GLY 121 OK 100 100 100 100 2.5-2.9 597=100, 1494/1493=45...(9) 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 2.5-2.9 596=79, 1493/1494=39...(9) H VAL 104 - H ASP 120 far 0 100 0 - 7.6-8.5 H ALA 115 - H ASP 120 far 0 73 0 - 7.8-8.2 Violated in 0 structures by 0.00 A. Peak 599 from n15no.peaks (7.91, 8.39, 120.25 ppm; 3.22 A): 1 out of 1 assignment used, quality = 0.98: H VAL 119 + H ASP 120 OK 98 100 100 99 2.5-2.8 532=91, 3969/807=39...(6) Violated in 0 structures by 0.00 A. Peak 600 from n15no.peaks (3.84, 8.40, 119.93 ppm; 4.18 A): 1 out of 4 assignments used, quality = 0.99: HA GLU 54 + H ALA 55 OK 99 99 100 100 3.4-3.4 3.6=100 HD2 PRO 97 - H ALA 55 far 0 83 0 - 6.5-9.1 HD3 PRO 58 - H ALA 55 far 0 76 0 - 8.0-8.3 HD3 PRO 98 - H ALA 55 far 0 100 0 - 9.3-12.5 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 - 9.1-11.6 HA HIS 51 - H ALA 55 far 0 92 0 - 9.7-10.3 Violated in 20 structures by 5.00 A. Peak 603 from n15no.peaks (7.65, 7.80, 119.44 ppm; 3.34 A): 1 out of 5 assignments used, quality = 1.00: H LEU 122 + H ARG 123 OK 100 100 100 100 2.2-2.6 593=96, 3.0/3985=48...(9) HE21 GLN 59 - H LEU 118 far 0 22 0 - 5.5-7.2 H LEU 122 - H LEU 118 far 0 46 0 - 5.6-6.6 HE21 GLN 59 - H ARG 123 far 0 60 0 - 7.7-9.6 HE21 GLN 101 - H LEU 118 far 0 26 0 - 9.6-12.7 Violated in 0 structures by 0.00 A. Peak 604 from n15no.peaks (4.61, 8.25, 123.25 ppm; 3.77 A): 1 out of 1 assignment used, quality = 0.71: HA GLU 125 + H GLU 125 OK 71 71 100 100 2.3-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 605 from n15no.peaks (4.38, 8.25, 123.25 ppm; 3.12 A): 1 out of 1 assignment used, quality = 0.87: HA ARG 124 + H GLU 125 OK 87 97 100 90 2.1-3.5 3.6=67, 3.0/589=38...(4) Violated in 3 structures by 0.06 A. Peak 606 from n15no.peaks (3.80, 8.25, 123.25 ppm; 4.75 A): 1 out of 2 assignments used, quality = 0.81: HD2 PRO 126 + H GLU 125 OK 81 81 100 100 2.4-4.8 4.7=100 HD3 PRO 58 - H GLU 125 far 0 93 0 - 9.7-13.5 Violated in 8 structures by 0.01 A. Peak 608 from n15no.peaks (4.34, 8.00, 120.99 ppm; 3.32 A): 2 out of 2 assignments used, quality = 0.95: HA ARG 123 + H ARG 124 OK 85 93 100 91 2.5-3.5 3.6=81, 3.0/609=48...(5) HA ARG 124 + H ARG 124 OK 68 68 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 609 from n15no.peaks (8.01, 7.80, 119.44 ppm; 3.57 A): 1 out of 3 assignments used, quality = 0.96: H ARG 124 + H ARG 123 OK 96 99 100 97 2.5-3.6 591=90, 4.0/1300=39...(7) H ARG 108 - H LEU 118 far 0 43 0 - 7.3-8.6 H ARG 124 - H LEU 118 far 0 45 0 - 9.1-11.0 Violated in 4 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 = 0.96: HA ASP 120 + H ARG 123 OK 96 99 100 97 3.4-4.1 4031/3.4=56, 614/593=54...(5) HA GLU 125 - H ARG 123 far 0 85 0 - 5.3-8.4 HA ASP 120 - H LEU 118 far 0 45 0 - 6.6-7.0 Violated in 0 structures by 0.00 A. Peak 611 from n15no.peaks (4.31, 7.80, 119.44 ppm; 2.98 A): 2 out of 7 assignments used, quality = 0.99: HA ARG 123 + H ARG 123 OK 92 92 100 100 2.7-2.9 3.0=100 HA LEU 122 + H ARG 123 OK 92 100 100 92 3.2-3.6 3985=58, 3.0/593=44...(8) HA LEU 122 - H LEU 118 far 0 46 0 - 8.0-9.2 HA GLN 107 - H LEU 118 far 0 37 0 - 8.5-10.2 HB2 SER 111 - H LEU 118 far 0 46 0 - 8.6-10.7 HA ARG 108 - H LEU 118 far 0 46 0 - 8.8-10.0 HA ARG 123 - H LEU 118 far 0 38 0 - 9.1-11.0 Violated in 0 structures by 0.00 A. Peak 612 from n15no.peaks (3.33, 7.80, 119.44 ppm; 4.59 A): 1 out of 2 assignments used, quality = 0.99: QD ARG 123 + H ARG 123 OK 99 99 100 100 2.1-4.6 2.2/1300=81, 2.5/3565=79...(11) QD ARG 123 - H LEU 118 far 0 45 0 - 7.1-8.7 Violated in 1 structures by 0.00 A. Peak 613 from n15no.peaks (4.32, 7.64, 120.60 ppm; 3.12 A): 1 out of 2 assignments used, quality = 0.99: HA LEU 122 + H LEU 122 OK 99 99 100 100 2.9-2.9 3.0=100 HA ARG 123 - H LEU 122 far 0 99 0 - 4.7-5.2 Violated in 0 structures by 0.00 A. Peak 614 from n15no.peaks (4.56, 7.64, 120.60 ppm; 4.41 A): 1 out of 2 assignments used, quality = 0.99: HA ASP 120 + H LEU 122 OK 99 100 100 99 4.0-4.6 3.6/592=74, 3.0/594=61...(6) HA GLU 125 - H LEU 122 far 0 68 0 - 5.5-9.4 Violated in 8 structures by 0.03 A. Peak 615 from n15no.peaks (3.96, 7.64, 120.60 ppm; 3.38 A): 1 out of 3 assignments used, quality = 0.96: QA GLY 121 + H LEU 122 OK 96 96 100 100 2.7-2.9 2.5=100 QA GLY 127 - H LEU 122 far 0 100 0 - 6.5-12.1 HA ALA 115 - H LEU 122 far 0 63 0 - 8.2-9.4 Violated in 0 structures by 0.00 A. Peak 616 from n15no.peaks (3.49, 7.64, 120.60 ppm; 3.73 A): 1 out of 1 assignment used, quality = 0.99: HA VAL 119 + H LEU 122 OK 99 100 100 100 3.0-3.5 4006/3995=55...(10) 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 2.3-2.5 592=100, 1326/1319=39...(11) HE21 GLN 59 - H GLY 121 far 0 60 0 - 5.2-7.5 Violated in 0 structures by 0.00 A. Peak 618 from n15no.peaks (4.55, 7.97, 105.36 ppm; 3.99 A): 1 out of 1 assignment used, quality = 0.99: HA ASP 120 + H GLY 121 OK 99 99 100 100 3.5-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 619 from n15no.peaks (4.20, 7.97, 105.36 ppm; 3.80 A): 1 out of 3 assignments used, quality = 0.87: HA LEU 118 + H GLY 121 OK 87 99 100 88 3.4-4.0 1857=65, 4004/1318=35...(5) HA ARG 103 - H GLY 121 far 0 87 0 - 8.1-10.7 HA2 GLY 57 - H GLY 121 far 0 99 0 - 8.1-9.7 Violated in 7 structures by 0.05 A. Peak 620 from n15no.peaks (3.96, 7.97, 105.36 ppm; 2.90 A): 1 out of 4 assignments used, quality = 0.83: QA GLY 121 + H GLY 121 OK 83 83 100 100 2.2-2.3 2.5=100 HA ALA 115 - H GLY 121 far 0 83 0 - 7.5-8.1 QA GLY 127 - H GLY 121 far 0 97 0 - 7.9-13.8 HA GLN 59 - H GLY 121 far 0 100 0 - 9.0-10.5 Violated in 0 structures by 0.00 A. Peak 621 from n15no.peaks (3.49, 7.97, 105.36 ppm; 4.54 A): 1 out of 1 assignment used, quality = 0.99: HA VAL 119 + H GLY 121 OK 99 100 100 100 3.9-4.3 3.6/597=77, 616/592=74...(8) Violated in 0 structures by 0.00 A. Peak 622 from n15no.peaks (4.55, 8.39, 120.25 ppm; 3.50 A): 1 out of 1 assignment used, quality = 0.99: HA ASP 120 + H ASP 120 OK 99 99 100 100 2.7-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 623 from n15no.peaks (3.48, 8.39, 120.25 ppm; 4.06 A): 1 out of 1 assignment used, quality = 1.00: HA VAL 119 + H ASP 120 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 624 from n15no.peaks (3.92, 8.39, 120.25 ppm; 4.05 A): 1 out of 2 assignments used, quality = 0.86: HA ALA 116 + H ASP 120 OK 86 100 100 87 3.6-4.2 1759/806=51, 3959/807=39...(6) HA ALA 115 - H ASP 120 far 0 89 0 - 6.2-6.9 Violated in 2 structures by 0.01 A. Peak 625 from n15no.peaks (4.26, 8.39, 120.25 ppm; 3.57 A): 1 out of 1 assignment used, quality = 0.65: HA ALA 117 + H ASP 120 OK 65 87 100 75 3.3-3.9 3900/1496=41...(4) Violated in 12 structures by 0.10 A. Peak 626 from n15no.peaks (4.56, 7.90, 119.43 ppm; 4.69 A): 1 out of 2 assignments used, quality = 0.96: HA ASP 120 + H VAL 119 OK 96 100 100 96 5.1-5.3 3.0/599=89, 1761/3979=59 HA GLU 125 - H VAL 119 far 0 68 0 - 10.0-13.6 Violated in 20 structures by 0.55 A. Peak 627 from n15no.peaks (6.92, 7.90, 119.43 ppm; 4.66 A): 1 out of 5 assignments used, quality = 0.70: HZ PHE 92 + H VAL 119 OK 70 71 100 99 3.4-4.7 2.2/582=68, 174/3969=59...(10) HE22 GLN 107 - H VAL 119 far 13 89 15 - 4.5-7.8 HE22 GLN 59 - H VAL 119 far 12 100 13 - 5.3-7.5 QD PHE 92 - H VAL 119 far 0 100 0 - 5.9-7.0 H LEU 96 - H VAL 119 far 0 87 0 - 9.4-10.4 Violated in 3 structures by 0.04 A. Peak 628 from n15no.peaks (6.89, 8.39, 120.25 ppm; 5.33 A): 2 out of 3 assignments used, quality = 1.00: HZ PHE 92 + H ASP 120 OK 99 100 100 100 4.2-5.1 174/807=84, 181/806=81...(6) HE22 GLN 59 + H ASP 120 OK 36 65 95 58 3.9-6.4 868/625=31, 3892/624=27 HE22 GLN 107 - H ASP 120 far 0 95 0 - 6.8-10.1 Violated in 0 structures by 0.00 A. Peak 629 from n15no.peaks (6.86, 7.94, 115.44 ppm; 5.26 A): 0 out of 0 assignments used, quality = 0.00: Peak 630 from n15no.peaks (7.95, 8.51, 119.75 ppm; 3.35 A): 2 out of 4 assignments used, quality = 1.00: H ALA 115 + H ALA 116 OK 100 100 100 100 2.4-2.7 565=100, 2.9/982=55...(14) H ARG 70 + H LEU 68 OK 44 65 98 70 3.8-4.2 196/3.6=33, 194/4.6=28...(5) H GLY 121 - H ALA 116 far 0 90 0 - 7.4-8.2 H VAL 104 - H ALA 116 far 0 90 0 - 8.1-9.9 Violated in 0 structures by 0.00 A. Peak 631 from n15no.peaks (7.76, 8.51, 119.75 ppm; 3.31 A): 1 out of 3 assignments used, quality = 1.00: H ALA 117 + H ALA 116 OK 100 100 100 100 2.4-2.7 533=100, 1294/2.9=55...(15) H ALA 61 - H ALA 116 far 0 73 0 - 8.8-9.6 H GLU 90 - H ALA 116 far 0 87 0 - 9.5-11.2 Violated in 0 structures by 0.00 A. Peak 634 from n15no.peaks (8.93, 8.51, 119.75 ppm; 4.95 A): 1 out of 2 assignments used, quality = 1.00: H GLU 113 + H ALA 116 OK 100 100 100 100 4.5-4.7 544=100, 543/565=72...(12) H GLY 110 - H ALA 116 far 0 99 0 - 7.1-8.1 Violated in 0 structures by 0.00 A. Peak 635 from n15no.peaks (7.26, 6.70, 110.68 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: HE21 GLN 105 + HE22 GLN 105 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 636 from n15no.peaks (6.70, 7.26, 110.68 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: HE22 GLN 105 + HE21 GLN 105 OK 100 100 100 100 1.7-1.7 1.7=100 HE22 GLN 101 - HE21 GLN 105 lone 2 93 33 6 2.0-6.2 3.5/1221=5 Violated in 0 structures by 0.00 A. Peak 637 from n15no.peaks (8.58, 7.97, 117.89 ppm; 3.13 A): 1 out of 3 assignments used, quality = 1.00: H GLN 105 + H VAL 104 OK 100 100 100 100 2.5-2.9 494=97, 1219/2.8=49...(11) H GLY 39 - H GLU 41 poor 14 85 38 44 3.2-5.8 641/1558=22...(3) H CYS 69 - H GLU 41 far 0 80 0 - 9.9-13.2 Violated in 0 structures by 0.00 A. Peak 638 from n15no.peaks (4.22, 8.58, 109.53 ppm; 3.26 A): 1 out of 1 assignment used, quality = 0.97: HA3 GLY 39 + H GLY 39 OK 97 97 100 100 2.3-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 639 from n15no.peaks (4.07, 8.58, 109.53 ppm; 3.32 A): 1 out of 4 assignments used, quality = 0.99: HA2 GLY 39 + H GLY 39 OK 99 99 100 100 2.5-3.0 3.0=100 HA ALA 42 - H GLY 39 far 0 97 0 - 4.8-7.6 HA ALA 43 - H GLY 39 far 0 78 0 - 5.9-8.4 HA LEU 68 - H GLY 39 far 0 100 0 - 8.0-14.3 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 = 0.73: QD PRO 38 + H GLY 39 OK 73 81 100 90 2.6-3.4 2.0/645=39, 1534=35...(9) Violated in 0 structures by 0.00 A. Peak 641 from n15no.peaks (3.70, 8.58, 109.53 ppm; 3.87 A): 1 out of 1 assignment used, quality = 1.00: HD3 PRO 40 + H GLY 39 OK 100 100 100 100 3.6-4.2 1501/3.0=65, 1506/3.0=64...(14) Violated in 15 structures by 0.14 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 2.2-4.9 1.8/643=77, 4.3/640=70...(4) HB3 TRP 72 - H GLY 39 far 0 97 0 - 6.6-8.8 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 = 0.95: HB3 ASP 37 + H GLY 39 OK 95 100 98 98 3.0-5.9 1.8/642=84, 1476/640=73 Violated in 3 structures by 0.07 A. Peak 644 from n15no.peaks (2.27, 8.58, 109.53 ppm; 4.29 A): 1 out of 3 assignments used, quality = 0.99: HB2 PRO 38 + H GLY 39 OK 99 99 100 100 3.3-4.4 4.0=100 HG2 PRO 40 - H GLY 39 far 2 99 3 - 4.4-6.5 HG3 GLU 67 - H GLY 39 far 0 81 0 - 9.4-17.0 Violated in 9 structures by 0.03 A. Peak 645 from n15no.peaks (2.05, 8.58, 109.53 ppm; 3.82 A): 2 out of 4 assignments used, quality = 1.00: QG PRO 38 + H GLY 39 OK 99 99 100 99 1.7-3.1 2.0/640=77, 3/3.5=60...(11) HB3 PRO 38 + H GLY 39 OK 62 63 100 99 1.9-3.9 4.0=86, 2.9/640=63...(8) HB2 GLU 41 - H GLY 39 far 8 100 8 - 4.6-8.5 HG LEU 68 - H GLY 39 far 0 96 0 - 8.4-16.2 Violated in 0 structures by 0.00 A. Peak 646 from n15no.peaks (1.45, 8.58, 109.53 ppm; 4.68 A): 1 out of 1 assignment used, quality = 0.98: QB ALA 42 + H GLY 39 OK 98 99 100 98 2.6-4.5 1504/3.0=69, 1510/3.0=65...(6) 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 = 0.80: HD1 TRP 72 + H ARG 44 OK 80 100 80 100 3.8-6.3 54=87, 223/3.6=82...(10) HZ PHE 47 - H ARG 44 far 0 100 0 - 7.4-10.1 Violated in 10 structures by 0.38 A. Peak 648 from n15no.peaks (7.19, 8.63, 113.45 ppm; 4.98 A): 1 out of 3 assignments used, quality = 0.63: HD1 TRP 72 + HE ARG 44 OK 63 97 68 96 3.1-7.2 1832/2.9=53, 52/650=46...(7) HZ PHE 47 - HE ARG 44 far 7 99 8 - 4.0-11.9 H LEU 86 - HE ARG 44 far 0 100 0 - 7.1-13.9 Violated in 7 structures by 0.57 A. Peak 649 from n15no.peaks (4.75, 8.63, 113.45 ppm; 4.79 A): 0 out of 0 assignments used, quality = 0.00: Peak 650 from n15no.peaks (4.46, 8.63, 113.45 ppm; 5.17 A): 1 out of 1 assignment used, quality = 0.53: HA GLU 41 + HE ARG 44 OK 53 100 80 66 1.9-7.5 52/648=52, 128/7.4=29 Violated in 4 structures by 0.37 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 2.8-2.9 2.9=100 QD ARG 74 - HE ARG 44 far 0 96 0 - 7.4-11.5 Violated in 0 structures by 0.00 A. Peak 652 from n15no.peaks (2.63, 8.63, 113.45 ppm; 4.42 A): 1 out of 4 assignments used, quality = 0.87: HD3 ARG 44 + HE ARG 44 OK 87 87 100 100 2.3-2.8 2.9=100 HB2 CYS 69 - HE ARG 44 far 2 71 3 - 5.0-11.5 HB3 ASP 37 - HE ARG 44 far 0 94 0 - 9.0-16.2 HB3 PHE 50 - HE ARG 44 far 0 96 0 - 9.3-14.3 Violated in 0 structures by 0.00 A. Peak 653 from n15no.peaks (2.24, 8.63, 113.45 ppm; 5.44 A): 0 out of 4 assignments used, quality = 0.00: HB2 MET 83 - HE ARG 44 far 2 83 3 - 6.3-13.6 HG2 PRO 40 - HE ARG 44 lone 0 65 60 1 3.1-12.2 HB2 PRO 38 - HE ARG 44 far 0 65 0 - 8.0-16.5 HB2 LEU 89 - HE ARG 44 far 0 68 0 - 8.8-16.8 Violated in 12 structures by 0.89 A. Peak 654 from n15no.peaks (1.55, 8.63, 113.45 ppm; 5.13 A): 0 out of 1 assignment used, quality = 0.00: ?HB3 LEU 73 - HE ARG 44 far 4 55 8 - 5.2-9.1 Violated in 20 structures by 2.29 A. Peak 655 from n15no.peaks (-0.74, 8.63, 113.45 ppm; 5.34 A): 1 out of 1 assignment used, quality = 0.96: HG3 ARG 44 + HE ARG 44 OK 96 96 100 100 2.1-4.0 3.8=100 Violated in 0 structures by 0.00 A. Peak 656 from n15no.peaks (0.33, 8.63, 113.45 ppm; 5.16 A): 0 out of 1 assignment used, quality = 0.00: ?HB3 LEU 73 - HE ARG 44 far 3 46 8 - 5.2-9.1 Violated in 20 structures by 2.26 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 2.2-4.0 3.8=100 ?HB3 LEU 73 - HE ARG 44 far 6 86 8 - 5.2-9.1 QD2 LEU 65 - HE ARG 44 far 0 68 0 - 6.7-11.8 Violated in 0 structures by 0.00 A. Peak 658 from n15no.peaks (4.42, 7.54, 118.02 ppm; 4.94 A): 1 out of 1 assignment used, quality = 0.98: HA PHE 47 + H ARG 46 OK 98 100 100 99 5.0-5.3 2.9/397=90, 3.0/662=72...(4) Violated in 20 structures by 0.23 A. Peak 659 from n15no.peaks (4.00, 7.54, 118.02 ppm; 3.20 A): 1 out of 2 assignments used, quality = 0.81: HA ARG 46 + H ARG 46 OK 81 81 100 100 2.8-2.9 2.9=100 HA GLN 71 - H ARG 46 far 0 76 0 - 9.9-11.8 Violated in 0 structures by 0.00 A. Peak 660 from n15no.peaks (3.77, 7.54, 118.02 ppm; 3.99 A): 1 out of 1 assignment used, quality = 1.00: HA LEU 45 + H ARG 46 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 661 from n15no.peaks (3.25, 7.54, 118.02 ppm; 3.87 A): 1 out of 3 assignments used, quality = 1.00: QD ARG 46 + H ARG 46 OK 100 100 100 100 2.3-3.4 2.3/664=89, 2.1/666=66...(8) HB2 PHE 47 - H ARG 46 far 0 81 0 - 4.9-6.1 HB2 PHE 50 - H ARG 46 far 0 99 0 - 6.5-8.1 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 = 0.84: HB3 PHE 47 + H ARG 46 OK 84 89 100 95 4.2-4.6 675/397=73, 3.0/658=58...(5) HB2 CYS 49 - H ARG 46 poor 15 60 25 - 5.0-7.4 Violated in 3 structures by 0.00 A. Peak 663 from n15no.peaks (2.74, 7.54, 118.02 ppm; 4.72 A): 1 out of 3 assignments used, quality = 0.99: HA ARG 44 + H ARG 46 OK 99 100 100 100 4.0-4.6 3.6/126=78, 3.0/127=71...(6) HB3 TRP 72 - H ARG 46 far 0 65 0 - 5.8-10.0 QB PRO 40 - H ARG 46 far 0 100 0 - 7.8-9.2 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 = 0.94: QB ARG 46 + H ARG 46 OK 94 99 100 95 2.0-2.2 3.4=59, 2.1/666=39...(10) HB2 LEU 65 - H ARG 46 far 0 60 0 - 9.9-12.7 Violated in 0 structures by 0.00 A. Peak 665 from n15no.peaks (1.77, 7.54, 118.02 ppm; 3.42 A): 1 out of 2 assignments used, quality = 0.95: HB2 LEU 45 + H ARG 46 OK 95 97 100 98 2.3-3.5 1.8/667=64, 1872=50...(9) QB ARG 48 - H ARG 46 far 0 89 0 - 4.3-5.8 Violated in 3 structures by 0.03 A. Peak 666 from n15no.peaks (1.63, 7.54, 118.02 ppm; 3.31 A): 2 out of 5 assignments used, quality = 0.86: QG ARG 46 + H ARG 46 OK 83 85 100 98 2.9-4.0 2.1/664=77, 2.1/661=52...(7) HG LEU 45 + H ARG 46 OK 21 95 23 97 2.0-5.3 3.0/665=50, 686/126=46...(9) QB ALA 43 - H ARG 46 far 0 85 0 - 4.3-4.7 QG ARG 48 - H ARG 46 far 0 97 0 - 4.5-6.9 QB ALA 95 - H ARG 46 far 0 90 0 - 9.8-11.4 Violated in 15 structures by 0.11 A. Peak 667 from n15no.peaks (1.41, 7.54, 118.02 ppm; 3.70 A): 1 out of 1 assignment used, quality = 0.86: HB3 LEU 45 + H ARG 46 OK 86 87 100 99 2.9-4.1 1.8/665=81, 687/126=52...(8) Violated in 11 structures by 0.12 A. Peak 668 from n15no.peaks (0.95, 7.54, 118.02 ppm; 4.30 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 68 - H ARG 46 far 5 95 5 - 5.0-8.2 HG LEU 65 - H ARG 46 far 0 78 0 - 9.9-11.4 Violated in 20 structures by 2.18 A. Peak 669 from n15no.peaks (0.82, 7.54, 118.02 ppm; 4.36 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 45 + H ARG 46 OK 100 100 100 100 1.8-4.8 1952=94, 3.1/665=77...(10) HG LEU 73 - H ARG 46 far 0 65 0 - 9.2-14.2 Violated in 12 structures by 0.19 A. Peak 671 from n15no.peaks (0.76, 7.54, 118.02 ppm; 4.34 A): 1 out of 3 assignments used, quality = 0.65: QD2 LEU 45 + H ARG 46 OK 65 65 100 100 2.9-4.5 3.1/665=76, 2.1/669=73...(9) QD1 LEU 87 - H ARG 46 far 0 89 0 - 6.8-10.3 QD1 LEU 65 - H ARG 46 far 0 100 0 - 9.3-10.8 Violated in 13 structures by 0.08 A. Peak 672 from n15no.peaks (4.00, 7.65, 118.26 ppm; 4.07 A): 1 out of 2 assignments used, quality = 0.81: HA ARG 46 + H PHE 47 OK 81 81 100 100 3.5-3.6 3.6=100 HA GLN 71 - H PHE 47 far 0 76 0 - 9.0-11.0 Violated in 0 structures by 0.00 A. Peak 673 from n15no.peaks (3.77, 7.65, 118.26 ppm; 5.10 A): 1 out of 2 assignments used, quality = 0.95: HA LEU 45 + H PHE 47 OK 95 97 100 98 4.1-4.6 3.6/397=87, 1958/132=66...(4) HA ARG 66 - H PHE 47 far 0 68 0 - 8.5-10.7 Violated in 0 structures by 0.00 A. Peak 674 from n15no.peaks (3.29, 7.65, 118.26 ppm; 3.64 A): 1 out of 2 assignments used, quality = 0.94: HB2 PHE 47 + H PHE 47 OK 94 95 100 99 2.7-3.4 1.8/675=71, 4.1=71...(10) HB2 PHE 50 - H PHE 47 far 0 65 0 - 4.8-6.0 Violated in 0 structures by 0.00 A. Peak 675 from n15no.peaks (3.05, 7.65, 118.26 ppm; 3.71 A): 1 out of 2 assignments used, quality = 0.88: HB3 PHE 47 + H PHE 47 OK 88 89 100 100 2.1-2.3 1.8/674=75, 4.1=75...(11) HB2 CYS 49 - H PHE 47 far 0 60 0 - 5.3-6.7 Violated in 0 structures by 0.00 A. Peak 676 from n15no.peaks (2.76, 7.65, 118.26 ppm; 4.37 A): 1 out of 3 assignments used, quality = 0.71: HA ARG 44 + H PHE 47 OK 71 76 100 94 3.2-3.8 745/132=48, 1846=42...(7) HB3 TRP 72 - H PHE 47 far 0 99 0 - 5.4-10.3 QB PRO 40 - H PHE 47 far 0 83 0 - 7.5-9.3 Violated in 0 structures by 0.00 A. Peak 677 from n15no.peaks (1.94, 7.65, 118.26 ppm; 3.61 A): 1 out of 2 assignments used, quality = 0.87: QB ARG 46 + H PHE 47 OK 87 93 100 93 2.5-3.0 4.0=71, 3.4/397=53...(6) HB2 LEU 65 - H PHE 47 far 0 99 0 - 7.7-10.2 Violated in 0 structures by 0.00 A. Peak 678 from n15no.peaks (1.62, 7.65, 118.26 ppm; 4.11 A): 3 out of 6 assignments used, quality = 0.97: QB ALA 43 + H PHE 47 OK 86 96 98 92 4.0-4.9 1627/677=54, 1653/397=40...(6) QG ARG 46 + H PHE 47 OK 68 68 100 100 2.2-4.6 4.2=96, 2.1/677=83, 4.3/397=53 QG ARG 48 + H PHE 47 OK 41 100 53 78 3.9-6.2 747/132=57, 1987/131=33...(4) HG LEU 45 - H PHE 47 far 12 99 13 - 4.6-7.2 QB ALA 95 - H PHE 47 far 0 98 0 - 8.4-9.8 Violated in 0 structures by 0.00 A. Peak 679 from n15no.peaks (1.01, 7.65, 118.26 ppm; 4.44 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 87 - H PHE 47 far 0 97 0 - 6.3-9.2 Violated in 20 structures by 3.25 A. Peak 680 from n15no.peaks (4.04, 8.11, 117.62 ppm; 3.89 A): 2 out of 4 assignments used, quality = 0.98: HA ALA 43 + H LEU 45 OK 88 100 98 91 3.9-4.7 3.6/124=54, 1584/684=44...(5) HA ALA 42 + H LEU 45 OK 85 90 100 94 3.4-4.1 1583/685=57, 1581/688=52...(7) HA LEU 68 - H LEU 45 far 0 73 0 - 8.0-10.6 HA2 GLY 39 - H LEU 45 far 0 85 0 - 8.2-10.1 Violated in 0 structures by 0.00 A. Peak 681 from n15no.peaks (3.76, 8.11, 117.62 ppm; 3.74 A): 1 out of 1 assignment used, quality = 1.00: HA LEU 45 + H LEU 45 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 682 from n15no.peaks (3.24, 8.11, 117.62 ppm; 5.01 A): 1 out of 3 assignments used, quality = 0.89: QD ARG 46 + H LEU 45 OK 89 90 100 99 3.9-5.2 2.3/684=91, 661/126=68...(5) HB2 PHE 50 - H LEU 45 far 0 81 0 - 8.6-9.8 HA LEU 73 - H LEU 45 far 0 100 0 - 9.4-12.0 Violated in 5 structures by 0.02 A. Peak 683 from n15no.peaks (2.74, 8.11, 117.62 ppm; 4.29 A): 1 out of 3 assignments used, quality = 1.00: HA ARG 44 + H LEU 45 OK 100 100 100 100 3.5-3.6 3.6=100 HB3 TRP 72 - H LEU 45 far 3 65 5 - 5.1-8.3 QB PRO 40 - H LEU 45 far 0 100 0 - 6.2-7.9 Violated in 0 structures by 0.00 A. Peak 684 from n15no.peaks (1.92, 8.11, 117.62 ppm; 4.08 A): 1 out of 2 assignments used, quality = 0.89: QB ARG 46 + H LEU 45 OK 89 99 100 90 4.1-4.6 664/126=74, 2.3/682=49 HB2 LEU 65 - H LEU 45 far 0 60 0 - 9.9-13.6 Violated in 20 structures by 0.25 A. Peak 685 from n15no.peaks (1.77, 8.11, 117.62 ppm; 3.32 A): 1 out of 4 assignments used, quality = 0.97: HB2 LEU 45 + H LEU 45 OK 97 97 100 100 2.1-2.6 1.8/687=66, 4.0=57...(14) QB ARG 48 - H LEU 45 far 0 89 0 - 4.2-5.5 QE MET 83 - H LEU 45 far 0 99 0 - 9.7-13.4 Violated in 0 structures by 0.00 A. Peak 686 from n15no.peaks (1.63, 8.11, 117.62 ppm; 3.23 A): 1 out of 5 assignments used, quality = 0.94: HG LEU 45 + H LEU 45 OK 94 95 100 99 2.2-4.0 1949=62, 2.1/688=51...(13) QG ARG 48 - H LEU 45 far 2 97 3 - 3.4-6.8 QB ALA 43 - H LEU 45 far 0 85 0 - 4.4-4.9 QG ARG 46 - H LEU 45 far 0 85 0 - 4.8-6.1 Violated in 11 structures by 0.22 A. Peak 687 from n15no.peaks (1.42, 8.11, 117.62 ppm; 3.50 A): 1 out of 3 assignments used, quality = 0.71: HB3 LEU 45 + H LEU 45 OK 71 71 100 100 2.1-3.6 1.8/685=77, 4.0=67...(12) QB ALA 42 - H LEU 45 far 0 63 0 - 4.5-5.1 Violated in 11 structures by 0.04 A. Peak 688 from n15no.peaks (0.83, 8.11, 117.62 ppm; 3.78 A): 1 out of 2 assignments used, quality = 0.96: QD1 LEU 45 + H LEU 45 OK 96 96 100 100 1.8-4.0 2.1/686=81, 1950=79...(12) Violated in 13 structures by 0.08 A. Peak 690 from n15no.peaks (0.76, 8.11, 117.62 ppm; 3.88 A): 1 out of 3 assignments used, quality = 0.65: QD2 LEU 45 + H LEU 45 OK 65 65 100 100 2.0-4.1 2.1/686=84, 2.1/688=73...(11) QD1 LEU 87 - H LEU 45 far 0 89 0 - 5.7-9.6 Violated in 10 structures by 0.08 A. Peak 691 from n15no.peaks (0.37, 8.11, 117.62 ppm; 4.52 A): 0 out of 1 assignment used, quality = 0.00: Violated in 20 structures by 5.78 A. Peak 692 from n15no.peaks (-0.74, 8.11, 117.62 ppm; 4.98 A): 1 out of 1 assignment used, quality = 1.00: HG3 ARG 44 + H LEU 45 OK 100 100 100 100 2.4-4.9 4.8=100 Violated in 2 structures by 0.00 A. Peak 693 from n15no.peaks (4.89, 7.86, 120.30 ppm; 5.05 A): 1 out of 1 assignment used, quality = 0.47: HA TRP 72 + H ALA 43 OK 47 99 48 99 4.4-8.0 1632/2.9=94, ~1652=48...(8) Violated in 17 structures by 1.32 A. Peak 694 from n15no.peaks (3.24, 7.86, 120.30 ppm; 5.39 A): 1 out of 4 assignments used, quality = 0.89: QD ARG 46 + H ALA 43 OK 89 90 100 99 4.3-5.6 ~1584=66, ~1627=65...(6) HA LEU 73 - H ALA 43 far 0 100 0 - 7.8-11.3 HD2 ARG 70 - H ALA 43 far 0 97 0 - 9.8-12.8 HB2 PHE 50 - H ALA 43 far 0 81 0 - 10.0-12.1 Violated in 2 structures by 0.01 A. Peak 695 from n15no.peaks (2.74, 7.86, 120.30 ppm; 4.60 A): 3 out of 3 assignments used, quality = 1.00: HA ARG 44 + H ALA 43 OK 98 100 100 98 4.9-5.3 3.0/121=82, ~716=42...(6) QB PRO 40 + H ALA 43 OK 97 100 100 97 4.2-5.0 2.2/740=80, ~1631=52...(7) HB3 TRP 72 + H ALA 43 OK 49 65 78 97 3.5-6.0 3.0/693=57, 2633/2.9=48...(8) Violated in 0 structures by 0.00 A. Peak 696 from n15no.peaks (2.42, 7.86, 120.30 ppm; 5.02 A): 0 out of 1 assignment used, quality = 0.00: HG3 GLN 71 - H ALA 43 poor 14 57 43 57 4.7-10.4 ~1628=56 Violated in 17 structures by 2.47 A. Peak 697 from n15no.peaks (1.61, 7.86, 120.30 ppm; 3.08 A): 1 out of 5 assignments used, quality = 1.00: QB ALA 43 + H ALA 43 OK 100 100 100 100 2.1-2.3 2.9=100 HG LEU 45 - H ALA 43 far 0 99 0 - 4.9-7.6 QG ARG 48 - H ALA 43 far 0 97 0 - 6.7-10.4 QG ARG 74 - H ALA 43 far 0 78 0 - 7.6-11.3 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 = 0.73: QB ALA 42 + H ALA 43 OK 73 83 100 88 2.4-3.0 3.6=68, 700/4.6=28...(5) Violated in 0 structures by 0.00 A. Peak 699 from n15no.peaks (4.04, 7.86, 120.30 ppm; 3.24 A): 2 out of 4 assignments used, quality = 1.00: HA ALA 43 + H ALA 43 OK 100 100 100 100 2.8-2.9 3.0=100 HA ALA 42 + H ALA 43 OK 84 90 100 93 3.4-3.6 3.6=75, 2.1/698=66...(4) HA2 GLY 39 - H ALA 43 far 0 85 0 - 4.3-6.3 HA LEU 68 - H ALA 43 far 0 73 0 - 6.6-10.0 Violated in 0 structures by 0.00 A. Peak 700 from n15no.peaks (1.46, 7.88, 121.03 ppm; 2.78 A): 1 out of 2 assignments used, quality = 0.85: QB ALA 42 + H ALA 42 OK 85 95 100 90 2.0-2.2 2.9=85, 698/4.6=20...(5) Violated in 0 structures by 0.00 A. Peak 701 from n15no.peaks (1.80, 7.88, 121.03 ppm; 3.62 A): 1 out of 3 assignments used, quality = 0.71: HB3 GLU 41 + H ALA 42 OK 71 100 100 71 3.4-3.9 4.6=48, 733/4.6=32, ~1585=18 QB ARG 48 - H ALA 42 far 0 89 0 - 8.5-10.1 HG LEU 87 - H ALA 42 far 0 98 0 - 9.8-12.9 Violated in 14 structures by 0.06 A. Peak 702 from n15no.peaks (2.75, 7.88, 121.03 ppm; 5.14 A): 2 out of 3 assignments used, quality = 0.51: QB PRO 40 + H ALA 42 OK 37 95 100 39 4.6-5.1 695/4.6=20, 1511/580=15 HB3 TRP 72 + H ALA 42 OK 23 93 65 38 4.9-6.7 703/579=21, 730/4.6=12 HA ARG 44 - H ALA 42 far 0 90 0 - 6.5-7.2 Violated in 0 structures by 0.00 A. Peak 703 from n15no.peaks (2.76, 8.43, 123.79 ppm; 3.83 A): 3 out of 4 assignments used, quality = 0.91: HA ARG 44 + H ARG 44 OK 73 73 100 100 2.7-2.9 3.0=100 HB3 TRP 72 + H ARG 44 OK 53 99 65 82 2.9-5.9 2633/3.6=46, 3.9/54=37...(10) QB PRO 40 + H ARG 44 OK 25 81 43 73 4.2-5.5 5.0/128=33, 1567/647=25...(9) QB TYR 52 - H GLU 54 far 0 47 0 - 5.4-5.9 Violated in 0 structures by 0.00 A. Peak 705 from n15no.peaks (3.19, 8.43, 123.79 ppm; 5.27 A): 1 out of 3 assignments used, quality = 1.00: HD2 ARG 44 + H ARG 44 OK 100 100 100 100 4.1-5.8 1.8/706=92, 3.6/710=84...(7) QD ARG 74 - H ARG 44 far 0 98 0 - 7.7-10.2 HD3 ARG 70 - H ARG 44 far 0 78 0 - 9.8-12.4 Violated in 6 structures by 0.08 A. Peak 706 from n15no.peaks (2.63, 8.43, 123.79 ppm; 4.72 A): 1 out of 3 assignments used, quality = 0.87: HD3 ARG 44 + H ARG 44 OK 87 87 100 100 3.5-5.1 3.6/710=73, 3.6/708=69...(8) HB2 CYS 69 - H ARG 44 far 0 71 0 - 6.0-9.0 HB3 ASP 37 - H ARG 44 far 0 95 0 - 7.5-11.3 Violated in 8 structures by 0.05 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 1.9-4.6 4.9=93, 3.0/710=84...(11) Violated in 0 structures by 0.00 A. Peak 708 from n15no.peaks (0.30, 8.43, 123.79 ppm; 3.97 A): 1 out of 4 assignments used, quality = 1.00: HB3 ARG 44 + H ARG 44 OK 100 100 100 100 2.1-3.5 4.0=95, 1.8/710=81...(11) QD1 LEU 73 - H ARG 44 far 0 92 0 - 6.1-9.6 QD2 LEU 62 - H GLU 54 far 0 77 0 - 9.7-11.8 Violated in 0 structures by 0.00 A. Peak 709 from n15no.peaks (0.62, 8.43, 123.79 ppm; 4.78 A): 1 out of 4 assignments used, quality = 0.83: HG2 ARG 44 + H ARG 44 OK 83 83 100 100 1.9-4.7 4.9=92, 3.0/710=83...(9) QD2 LEU 65 - H ARG 44 far 0 68 0 - 8.3-9.6 QD2 LEU 65 - H GLU 54 far 0 49 0 - 9.8-11.5 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 2.1-3.6 4.0=79, 1.8/708=67...(8) Violated in 0 structures by 0.00 A. Peak 711 from n15no.peaks (3.83, 8.44, 123.96 ppm; 4.06 A): 1 out of 7 assignments used, quality = 1.00: HA GLU 54 + H GLU 54 OK 100 100 100 100 2.7-2.8 2.9=100 HD2 PRO 97 - H GLU 54 lone 9 98 55 16 3.9-6.6 3423/59=13, 2.3/1344=2, ~104=1 HD3 PRO 98 - H GLU 54 far 0 99 0 - 6.6-9.8 HD2 PRO 40 - H ARG 44 far 0 65 0 - 6.7-7.9 HA ARG 48 - H ARG 44 far 0 80 0 - 7.6-8.9 HD3 PRO 58 - H GLU 54 far 0 96 0 - 8.3-8.9 HA ARG 66 - H ARG 44 far 0 47 0 - 9.7-12.3 Violated in 0 structures by 0.00 A. Peak 712 from n15no.peaks (3.26, 8.44, 123.96 ppm; 4.85 A): 1 out of 5 assignments used, quality = 0.46: QD ARG 46 + H ARG 44 OK 46 81 68 84 4.8-6.1 661/127=40, 682/124=35...(5) HB2 PHE 47 - H ARG 44 poor 16 72 23 - 5.1-7.1 HD3 PRO 97 - H GLU 54 poor 15 76 20 - 4.9-7.5 HA LEU 73 - H ARG 44 far 0 53 0 - 7.0-10.0 HB2 PHE 50 - H ARG 44 far 0 82 0 - 9.1-10.6 Violated in 20 structures by 0.68 A. Peak 713 from n15no.peaks (2.01, 8.44, 123.96 ppm; 3.55 A): 1 out of 4 assignments used, quality = 1.00: QB GLU 54 + H GLU 54 OK 100 100 100 100 2.2-2.7 3.3=100 HB3 PRO 97 - H GLU 54 far 2 83 3 - 4.3-7.3 HG LEU 68 - H ARG 44 far 0 51 0 - 6.1-10.2 HB3 GLU 60 - H GLU 54 far 0 97 0 - 8.6-10.6 Violated in 0 structures by 0.00 A. Peak 715 from n15no.peaks (1.50, 8.44, 123.96 ppm; 3.51 A): 1 out of 3 assignments used, quality = 0.77: HB2 ARG 44 + H ARG 44 OK 77 81 100 95 2.1-3.6 4.0=66, 1.8/708=39...(7) HB3 LEU 68 - H ARG 44 far 0 65 0 - 4.7-8.4 Violated in 7 structures by 0.02 A. Peak 716 from n15no.peaks (1.61, 8.44, 123.96 ppm; 3.35 A): 1 out of 6 assignments used, quality = 0.80: QB ALA 43 + H ARG 44 OK 80 82 100 98 2.4-2.9 1655=85, 2.9/121=49...(11) HG LEU 45 - H ARG 44 far 4 79 5 - 4.2-6.5 QG ARG 48 - H ARG 44 far 0 76 0 - 4.8-8.4 QB ALA 95 - H GLU 54 far 0 100 0 - 6.6-7.8 QG ARG 74 - H ARG 44 far 0 60 0 - 7.8-11.2 Violated in 0 structures by 0.00 A. Peak 717 from n15no.peaks (0.36, 8.44, 123.96 ppm; 4.04 A): 0 out of 1 assignment used, quality = 0.00: Violated in 20 structures by 4.30 A. Peak 718 from n15no.peaks (4.24, 8.44, 123.96 ppm; 3.41 A): 1 out of 4 assignments used, quality = 0.97: HA GLU 53 + H GLU 54 OK 97 100 100 97 2.1-2.2 3.6=87, 96/4.5=27...(8) HA2 GLY 57 - H GLU 54 far 0 65 0 - 6.1-7.6 HA3 GLY 39 - H ARG 44 far 0 53 0 - 6.8-8.3 HA THR 56 - H GLU 54 far 0 87 0 - 6.9-7.3 Violated in 0 structures by 0.00 A. Peak 719 from n15no.peaks (3.83, 8.43, 123.79 ppm; 4.16 A): 1 out of 6 assignments used, quality = 0.82: HA GLU 54 + H GLU 54 OK 82 82 100 100 2.7-2.8 2.9=100 HD2 PRO 97 - H GLU 54 lone 5 69 58 13 3.9-6.6 3423/59=9, 2.3/1344=3, ~104=1 HD3 PRO 98 - H GLU 54 far 0 82 0 - 6.6-9.8 HD2 PRO 40 - H ARG 44 far 0 97 0 - 6.7-7.9 HA ARG 48 - H ARG 44 far 0 100 0 - 7.6-8.9 HD3 PRO 58 - H GLU 54 far 0 63 0 - 8.3-8.9 Violated in 0 structures by 0.00 A. Peak 720 from n15no.peaks (4.06, 8.43, 123.79 ppm; 4.19 A): 2 out of 5 assignments used, quality = 1.00: HA ALA 42 + H ARG 44 OK 96 100 100 96 4.0-4.7 3.6/121=58, 2.9/579=53...(8) HA ALA 43 + H ARG 44 OK 95 95 100 100 3.4-3.6 3.6=100 HA LEU 96 - H GLU 54 far 0 80 0 - 5.7-7.8 HA LEU 68 - H ARG 44 far 0 99 0 - 6.1-9.3 HA2 GLY 39 - H ARG 44 far 0 100 0 - 6.5-8.5 Violated in 0 structures by 0.00 A. Peak 721 from n15no.peaks (4.25, 8.43, 123.79 ppm; 3.52 A): 1 out of 2 assignments used, quality = 0.68: HA GLU 53 + H GLU 54 OK 68 69 100 99 2.1-2.2 3.6=96, 96/4.5=26...(8) HA THR 56 - H GLU 54 far 0 81 0 - 6.9-7.3 Violated in 0 structures by 0.00 A. Peak 722 from n15no.peaks (1.61, 8.43, 123.79 ppm; 3.55 A): 1 out of 6 assignments used, quality = 1.00: QB ALA 43 + H ARG 44 OK 100 100 100 100 2.4-2.9 3.6=98, 2.9/121=51...(11) HG LEU 45 - H ARG 44 poor 20 99 20 - 4.2-6.5 QG ARG 48 - H ARG 44 far 0 97 0 - 4.8-8.4 QB ALA 95 - H GLU 54 far 0 81 0 - 6.6-7.8 QG ARG 74 - H ARG 44 far 0 81 0 - 7.8-11.2 Violated in 0 structures by 0.00 A. Peak 724 from n15no.peaks (3.80, 7.97, 117.89 ppm; 3.33 A): 1 out of 3 assignments used, quality = 1.00: HA VAL 104 + H VAL 104 OK 100 100 100 100 2.8-2.8 3.0=100 HD2 PRO 97 - H VAL 104 far 0 90 0 - 6.5-9.7 HA3 GLY 94 - H VAL 104 far 0 93 0 - 8.9-11.7 Violated in 0 structures by 0.00 A. Peak 725 from n15no.peaks (0.55, 7.97, 117.89 ppm; 4.45 A): 1 out of 2 assignments used, quality = 0.96: QD1 LEU 96 + H VAL 104 OK 96 96 100 100 3.1-4.1 3591/2.8=86, 3589/728=71...(13) Violated in 0 structures by 0.00 A. Peak 726 from n15no.peaks (0.88, 7.97, 117.89 ppm; 2.78 A): 2 out of 8 assignments used, quality = 0.98: QQG VAL 104 + H VAL 104 OK 97 97 100 100 1.7-2.0 2.8=95, 1.9/728=60...(12) QD1 LEU 122 + H VAL 104 OK 38 95 73 55 2.6-4.2 4007/3561=17...(9) QG2 ILE 100 - H VAL 104 far 7 87 8 - 3.0-5.5 QD2 LEU 122 - H VAL 104 far 0 93 0 - 4.3-6.4 QD1 ILE 100 - H VAL 104 far 0 100 0 - 5.7-7.2 QG2 VAL 77 - H GLU 41 far 0 84 0 - 8.7-12.8 QD2 LEU 86 - H GLU 41 far 0 82 0 - 9.5-13.5 Violated in 0 structures by 0.00 A. Peak 727 from n15no.peaks (1.45, 7.97, 117.89 ppm; 3.77 A): 2 out of 4 assignments used, quality = 0.58: QB ALA 42 + H GLU 41 OK 39 85 100 45 4.1-4.4 700/4.6=42, 646/637=5 HB3 LEU 118 + H VAL 104 OK 32 83 40 96 3.2-5.2 3593/2.8=67, 3586/3.0=34...(10) QB ALA 102 - H VAL 104 far 0 100 0 - 4.7-5.1 Violated in 17 structures by 0.20 A. Peak 728 from n15no.peaks (1.97, 7.97, 117.89 ppm; 2.88 A): 1 out of 7 assignments used, quality = 0.90: HB VAL 104 + H VAL 104 OK 90 100 100 90 2.4-3.0 3576=50, 1.9/726=48...(7) HB3 GLN 101 - H VAL 104 far 0 92 0 - 4.9-6.1 HB2 PRO 109 - H VAL 104 far 0 71 0 - 6.2-8.3 QB ARG 123 - H VAL 104 far 0 99 0 - 7.4-10.5 HB3 PRO 126 - H VAL 104 far 0 90 0 - 9.1-19.0 HB3 PRO 98 - H VAL 104 far 0 76 0 - 9.2-10.3 QB ARG 70 - H GLU 41 far 0 76 0 - 10.0-12.8 Violated in 3 structures by 0.01 A. Peak 729 from n15no.peaks (3.23, 7.96, 118.08 ppm; 4.67 A): 1 out of 4 assignments used, quality = 0.81: QD ARG 103 + H VAL 104 OK 81 81 100 100 3.9-4.7 3561=91, 3552/3.6=68...(11) HA LEU 73 - H GLU 41 far 0 100 0 - 6.7-10.4 HD3 PRO 97 - H VAL 104 far 0 85 0 - 6.8-8.3 QD ARG 46 - H GLU 41 far 0 85 0 - 7.6-8.8 Violated in 6 structures by 0.03 A. Peak 730 from n15no.peaks (2.75, 7.96, 118.08 ppm; 4.12 A): 2 out of 3 assignments used, quality = 0.94: QB PRO 40 + H GLU 41 OK 92 92 100 100 3.0-3.4 3.6=100 HB3 TRP 72 + H GLU 41 OK 21 96 55 39 2.8-6.2 10/3.6=15, 702/4.6=13...(5) HA ARG 44 - H GLU 41 far 0 87 0 - 6.7-7.9 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 6 assignments used, quality = 0.93: HB3 GLU 41 + H GLU 41 OK 93 96 100 97 3.5-3.6 1.8/736=74, 4.0=48...(5) HB ILE 100 - H VAL 104 poor 14 83 25 70 3.5-5.3 3.0/737=38, 3463/3356=18...(8) HG2 ARG 103 - H VAL 104 far 4 54 8 - 3.5-4.9 HG2 ARG 123 - H VAL 104 far 0 75 0 - 8.0-10.6 QB ARG 48 - H GLU 41 far 0 71 0 - 9.0-11.0 HG LEU 87 - H GLU 41 far 0 100 0 - 9.3-12.2 Violated in 20 structures by 0.42 A. Peak 734 from n15no.peaks (2.32, 7.96, 118.08 ppm; 3.34 A): 1 out of 4 assignments used, quality = 0.95: HG2 GLU 41 + H GLU 41 OK 95 100 100 95 1.9-3.5 1.8/735=65, 26/736=65...(4) QB GLN 107 - H VAL 104 far 8 62 13 - 4.1-6.2 QG GLU 99 - H VAL 104 far 0 68 0 - 6.2-8.4 QG GLU 125 - H VAL 104 far 0 72 0 - 8.5-13.2 Violated in 5 structures by 0.04 A. Peak 735 from n15no.peaks (2.20, 7.96, 118.08 ppm; 3.54 A): 1 out of 3 assignments used, quality = 0.97: HG3 GLU 41 + H GLU 41 OK 97 100 100 97 2.0-3.5 1.8/734=78, 3.0/736=63...(4) HG3 PRO 58 - H VAL 104 far 0 85 0 - 8.6-11.9 HG2 PRO 98 - H VAL 104 far 0 80 0 - 9.8-11.5 Violated in 0 structures by 0.00 A. Peak 736 from n15no.peaks (2.05, 7.96, 118.08 ppm; 3.00 A): 1 out of 10 assignments used, quality = 0.91: HB2 GLU 41 + H GLU 41 OK 91 100 100 91 2.4-2.8 1.8/733=54, 26/734=47...(4) QG PRO 38 - H GLU 41 far 7 98 8 - 3.8-7.0 HB3 PRO 38 - H GLU 41 far 2 71 3 - 2.8-7.5 HG3 GLN 101 - H VAL 104 far 0 85 0 - 4.9-7.4 HB2 GLN 101 - H VAL 104 far 0 85 0 - 5.7-6.3 QB GLU 99 - H VAL 104 far 0 81 0 - 6.9-8.7 HB2 GLU 125 - H VAL 104 far 0 84 0 - 7.9-14.3 HB3 PRO 58 - H VAL 104 far 0 64 0 - 8.0-10.8 HB3 PRO 97 - H VAL 104 far 0 64 0 - 9.6-10.9 HG LEU 68 - H GLU 41 far 0 92 0 - 9.9-14.8 Violated in 0 structures by 0.00 A. Peak 737 from n15no.peaks (4.02, 7.96, 118.08 ppm; 3.88 A): 1 out of 3 assignments used, quality = 0.58: HA ILE 100 + H VAL 104 OK 58 79 90 82 3.2-5.4 3455/4.3=39...(10) HA ALA 43 - H GLU 41 far 0 68 0 - 6.6-7.2 HA PHE 92 - H VAL 104 far 0 45 0 - 9.6-11.4 Violated in 7 structures by 0.19 A. Peak 738 from n15no.peaks (3.58, 7.97, 117.89 ppm; 3.97 A): 1 out of 2 assignments used, quality = 0.90: HA GLN 101 + H VAL 104 OK 90 90 100 100 3.3-4.2 3526=69, 3501/2.8=65...(9) HD3 PRO 109 - H VAL 104 far 0 78 0 - 5.6-8.2 Violated in 10 structures by 0.05 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 - 5.9-7.0 HA PRO 98 - H VAL 104 far 0 89 0 - 7.1-8.3 HA GLU 99 - H VAL 104 far 0 65 0 - 7.1-8.7 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 = 0.77: HA PRO 40 + H ALA 43 OK 77 89 100 87 3.0-3.9 1631/2.9=78, 2.2/695=26...(4) Violated in 0 structures by 0.00 A. Peak 741 from n15no.peaks (3.82, 8.37, 112.28 ppm; 4.08 A): 1 out of 2 assignments used, quality = 0.87: HA ARG 48 + H ARG 48 OK 87 87 100 100 2.8-2.9 3.0=100 HA ARG 66 - H ARG 48 far 0 90 0 - 8.5-10.8 Violated in 0 structures by 0.00 A. Peak 742 from n15no.peaks (3.28, 8.37, 112.28 ppm; 4.03 A): 1 out of 3 assignments used, quality = 0.97: HB2 PHE 47 + H ARG 48 OK 97 100 100 97 3.9-4.3 4.2=89, 674/132=51...(4) QD ARG 46 - H ARG 48 far 4 78 5 - 4.3-6.8 HB2 PHE 50 - H ARG 48 far 0 89 0 - 5.0-5.7 Violated in 19 structures by 0.19 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 2.5-3.6 4.2=100 Violated in 0 structures by 0.00 A. Peak 744 from n15no.peaks (2.85, 8.37, 112.28 ppm; 4.23 A): 1 out of 2 assignments used, quality = 0.99: QD ARG 48 + H ARG 48 OK 99 100 100 99 3.9-4.5 2.1/747=86, 1173/3.0=70...(5) HB3 HIS 51 - H ARG 48 far 0 63 0 - 9.9-11.4 Violated in 16 structures by 0.08 A. Peak 745 from n15no.peaks (2.75, 8.37, 112.28 ppm; 4.69 A): 1 out of 3 assignments used, quality = 0.76: HA ARG 44 + H ARG 48 OK 76 87 100 87 3.5-4.3 676/132=59, 1810/742=46 HB3 TRP 72 - H ARG 48 far 0 96 0 - 6.8-11.2 QB PRO 40 - H ARG 48 far 0 92 0 - 8.4-10.4 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 5 assignments used, quality = 0.96: QB ARG 48 + H ARG 48 OK 96 96 100 100 2.1-2.6 3.2=100 HG LEU 87 - H ARG 48 far 0 93 0 - 6.2-9.2 HB3 GLU 41 - H ARG 48 far 0 100 0 - 8.8-10.6 HG LEU 86 - H ARG 48 far 0 97 0 - 9.0-13.0 QE MET 83 - H ARG 48 far 0 81 0 - 9.7-12.6 Violated in 0 structures by 0.00 A. Peak 747 from n15no.peaks (1.62, 8.37, 112.28 ppm; 3.58 A): 1 out of 6 assignments used, quality = 0.97: QG ARG 48 + H ARG 48 OK 97 99 100 97 2.0-4.0 4.3=57, 2.1/744=52...(10) QG ARG 46 - H ARG 48 far 2 76 3 - 4.3-6.2 HG LEU 45 - H ARG 48 far 0 98 0 - 5.3-7.1 QB ALA 43 - H ARG 48 far 0 92 0 - 5.7-6.6 QB ALA 95 - H ARG 48 far 0 96 0 - 7.3-8.6 Violated in 10 structures by 0.21 A. Peak 748 from n15no.peaks (0.73, 8.37, 112.28 ppm; 4.88 A): 1 out of 5 assignments used, quality = 1.00: QD2 LEU 45 + H ARG 48 OK 100 100 100 100 4.5-4.9 1954=100, 764/1958=74...(4) QD1 LEU 87 - H ARG 48 far 5 98 5 - 5.5-8.3 QD1 LEU 65 - H ARG 48 far 0 76 0 - 7.2-8.1 QD1 LEU 84 - H ARG 48 far 0 98 0 - 8.9-11.0 Violated in 0 structures by 0.00 A. Peak 749 from n15no.peaks (3.26, 7.99, 115.01 ppm; 3.42 A): 1 out of 3 assignments used, quality = 0.63: HA LEU 73 + H LEU 73 OK 63 63 100 100 2.7-2.9 3.0=100 HB2 PHE 47 - H LEU 73 far 0 97 0 - 6.0-10.3 QD ARG 46 - H LEU 73 far 0 98 0 - 8.1-12.2 Violated in 0 structures by 0.00 A. Peak 750 from n15no.peaks (2.76, 7.99, 115.01 ppm; 3.75 A): 1 out of 4 assignments used, quality = 0.98: HB3 TRP 72 + H LEU 73 OK 98 100 100 98 3.6-3.9 2641=68, 1.8/2646=57...(8) QB PRO 40 - H LEU 73 poor 9 63 45 32 4.3-5.2 227/3.6=14, 220/316=13 HD3 ARG 78 - H LEU 73 far 0 99 0 - 7.1-13.9 HB2 ASP 37 - H LEU 73 far 0 63 0 - 9.9-14.2 Violated in 15 structures by 0.05 A. Peak 751 from n15no.peaks (2.14, 7.99, 115.01 ppm; 4.58 A): 1 out of 6 assignments used, quality = 0.56: QB GLN 71 + H LEU 73 OK 56 100 75 75 4.5-5.8 2341/315=72, 1898/753=9 HG3 PRO 40 - H LEU 73 far 3 68 5 - 5.3-7.9 HG3 MET 83 - H LEU 73 far 0 95 0 - 6.0-8.6 HB2 LEU 68 - H LEU 73 far 0 68 0 - 6.7-8.5 QB GLU 67 - H LEU 73 far 0 92 0 - 8.8-9.7 QG GLU 90 - H LEU 73 far 0 100 0 - 9.9-13.4 Violated in 16 structures by 0.53 A. Peak 752 from n15no.peaks (1.25, 7.99, 115.01 ppm; 3.57 A): 2 out of 3 assignments used, quality = 1.00: HB2 LEU 73 + H LEU 73 OK 100 100 100 100 2.9-3.7 1.8/753=71, 4.0=70...(19) ?HB3 LEU 73 + H LEU 73 OK 85 92 100 93 2.0-3.2 1907=37, 1920/1928=32...(9) HG3 GLN 91 - H LEU 73 far 0 73 0 - 10.0-13.3 Violated in 0 structures by 0.00 A. Peak 753 from n15no.peaks (0.97, 7.99, 115.01 ppm; 3.64 A): 1 out of 2 assignments used, quality = 1.00: ?HB3 LEU 73 + H LEU 73 OK 100 100 100 100 2.0-3.2 1906=78, 2649/3.0=73...(12) QD2 LEU 68 - H LEU 73 far 0 100 0 - 6.2-8.7 Violated in 0 structures by 0.00 A. Peak 754 from n15no.peaks (0.79, 7.99, 115.01 ppm; 3.40 A): 2 out of 3 assignments used, quality = 0.98: HG LEU 73 + H LEU 73 OK 87 100 88 100 1.5-4.5 2.1/1928=60, 2.1/106=57...(21) ?HB3 LEU 73 + H LEU 73 OK 87 98 100 89 2.0-3.2 8277/1928=32...(9) QD1 LEU 45 - H LEU 73 far 0 65 0 - 8.3-11.6 Violated in 0 structures by 0.00 A. Peak 755 from n15no.peaks (0.27, 7.99, 115.01 ppm; 3.80 A): 1 out of 3 assignments used, quality = 0.98: QD1 LEU 73 + H LEU 73 OK 98 98 100 100 1.8-4.4 1928=98, 2.1/106=71...(18) ?HB3 LEU 73 - H LEU 73 poor 20 38 100 52 2.0-3.2 1777/106=16, 237/3.0=14...(7) HB3 ARG 44 - H LEU 73 far 0 76 0 - 4.8-7.5 Violated in 9 structures by 0.17 A. Peak 756 from n15no.peaks (4.14, 8.03, 115.23 ppm; 4.50 A): 1 out of 1 assignment used, quality = 0.95: HA PHE 50 + H CYS 49 OK 95 100 100 95 4.4-4.7 3.0/141=84, 3.0/2026=46 Violated in 12 structures by 0.04 A. Peak 757 from n15no.peaks (4.00, 8.03, 115.23 ppm; 4.10 A): 1 out of 2 assignments used, quality = 0.67: HA ARG 46 + H CYS 49 OK 67 83 100 81 3.3-4.2 771/141=46, 2003/761=43 HA PHE 92 - H CYS 49 far 0 99 0 - 8.6-9.9 Violated in 3 structures by 0.02 A. Peak 758 from n15no.peaks (3.86, 8.03, 115.23 ppm; 4.46 A): 1 out of 1 assignment used, quality = 0.76: HA ARG 48 + H CYS 49 OK 76 76 100 100 3.3-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 759 from n15no.peaks (3.75, 8.03, 115.23 ppm; 4.31 A): 1 out of 2 assignments used, quality = 0.60: HA LEU 45 + H CYS 49 OK 60 98 90 68 4.2-5.2 1958/138=53, 748/763=23 HA2 GLY 94 - H CYS 49 far 0 100 0 - 7.9-10.2 Violated in 19 structures by 0.48 A. Peak 760 from n15no.peaks (3.08, 8.03, 115.23 ppm; 3.65 A): 1 out of 2 assignments used, quality = 0.98: HB2 CYS 49 + H CYS 49 OK 98 100 100 98 2.5-3.7 1.8/761=79, 4.0=74...(4) HB3 PHE 92 - H CYS 49 far 0 65 0 - 10.0-12.4 Violated in 2 structures by 0.00 A. Peak 761 from n15no.peaks (2.89, 8.03, 115.23 ppm; 3.43 A): 1 out of 2 assignments used, quality = 0.93: HB3 CYS 49 + H CYS 49 OK 93 100 100 94 2.2-3.0 1.8/760=65, 4.0=61...(4) HB3 HIS 51 - H CYS 49 far 0 95 0 - 7.4-9.2 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 = 0.69: QB ARG 48 + H CYS 49 OK 69 71 100 98 2.9-3.3 4.0=85, 2.1/763=64, 3.2/138=60 HG LEU 87 - H CYS 49 far 0 100 0 - 8.3-11.2 Violated in 0 structures by 0.00 A. Peak 763 from n15no.peaks (1.62, 8.03, 115.23 ppm; 4.06 A): 1 out of 5 assignments used, quality = 0.99: QG ARG 48 + H CYS 49 OK 99 99 100 99 3.8-4.6 4.2=90, 2.1/762=77...(5) QG ARG 46 - H CYS 49 far 6 76 8 - 4.9-5.8 HG LEU 45 - H CYS 49 far 0 98 0 - 5.4-8.4 QB ALA 95 - H CYS 49 far 0 96 0 - 5.9-7.2 QB ALA 43 - H CYS 49 far 0 92 0 - 7.1-8.2 Violated in 19 structures by 0.18 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: HB3 GLN 101 - H LEU 93 far 0 92 0 - 5.2-9.3 HB2 LEU 65 - H LEU 93 far 0 85 0 - 6.5-8.7 HB VAL 104 - H LEU 93 far 0 100 0 - 6.5-8.4 HB2 PRO 109 - H LEU 93 far 0 71 0 - 7.9-9.3 Violated in 20 structures by 3.15 A. Peak 765 from n15no.peaks (1.36, 8.13, 115.07 ppm; 3.63 A): 1 out of 3 assignments used, quality = 1.00: HB3 LEU 93 + H LEU 93 OK 100 100 100 100 2.1-3.6 3282=84, 1.8/3281=63...(13) HG LEU 62 - H LEU 93 far 0 60 0 - 5.9-8.8 HB3 LEU 65 - H LEU 93 far 0 92 0 - 6.3-8.8 Violated in 0 structures by 0.00 A. Peak 766 from n15no.peaks (0.92, 8.13, 115.07 ppm; 3.60 A): 1 out of 6 assignments used, quality = 0.96: QD1 LEU 93 + H LEU 93 OK 96 96 100 100 2.7-4.0 2.1/767=71, 2.1/2718=65...(14) HB3 LEU 96 - H LEU 93 far 7 100 8 - 4.3-7.2 QG1 VAL 88 - H LEU 93 far 0 90 0 - 4.6-6.6 QD1 LEU 118 - H LEU 93 far 0 98 0 - 6.6-8.2 QG2 ILE 100 - H LEU 93 far 0 76 0 - 6.9-9.8 QD2 LEU 118 - H LEU 93 far 0 99 0 - 6.9-10.3 Violated in 12 structures by 0.10 A. Peak 767 from n15no.peaks (0.78, 8.13, 115.07 ppm; 3.49 A): 1 out of 2 assignments used, quality = 0.85: QD2 LEU 93 + H LEU 93 OK 85 85 100 100 1.8-4.2 2.1/766=64, 2.1/2718=61...(16) QD1 LEU 65 - H LEU 93 far 4 71 5 - 4.3-5.9 Violated in 3 structures by 0.08 A. Peak 768 from n15no.peaks (0.56, 8.13, 115.07 ppm; 4.53 A): 1 out of 1 assignment used, quality = 0.85: QD1 LEU 96 + H LEU 93 OK 85 85 100 100 3.5-5.0 3332/3.0=71, 3318/767=64...(16) Violated in 4 structures by 0.05 A. Peak 769 from n15no.peaks (4.14, 6.89, 122.73 ppm; 3.41 A): 1 out of 2 assignments used, quality = 1.00: HA PHE 50 + H PHE 50 OK 100 100 100 100 2.7-2.8 3.0=100 HA GLN 64 - H PHE 50 far 0 73 0 - 9.3-10.1 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 = 0.84: HA ARG 48 + H PHE 50 OK 84 90 100 92 3.5-3.9 3.6/141=76, 1997=57, 3.4/777=26 Violated in 0 structures by 0.00 A. Peak 771 from n15no.peaks (4.00, 6.89, 122.73 ppm; 4.81 A): 1 out of 2 assignments used, quality = 0.58: HA ARG 46 + H PHE 50 OK 58 83 75 93 4.4-6.1 757/141=73, 2003/4.4=49 HA PHE 92 - H PHE 50 far 0 99 0 - 6.8-8.2 Violated in 18 structures by 0.58 A. Peak 772 from n15no.peaks (3.26, 6.89, 122.73 ppm; 3.24 A): 1 out of 3 assignments used, quality = 0.97: HB2 PHE 50 + H PHE 50 OK 97 100 100 98 2.4-2.6 1.8/775=68, 2021=67...(9) HB2 PHE 47 - H PHE 50 far 0 97 0 - 4.7-5.9 QD ARG 46 - H PHE 50 far 0 98 0 - 5.5-8.4 Violated in 0 structures by 0.00 A. Peak 773 from n15no.peaks (3.08, 6.89, 122.73 ppm; 4.36 A): 1 out of 3 assignments used, quality = 1.00: HB2 CYS 49 + H PHE 50 OK 100 100 100 100 3.6-4.3 4.4=95, 1.8/774=77...(4) HB3 PHE 92 - H PHE 50 far 0 65 0 - 8.1-10.8 HB2 PHE 92 - H PHE 50 far 0 73 0 - 9.0-10.2 Violated in 1 structures by 0.01 A. Peak 774 from n15no.peaks (2.86, 6.89, 122.73 ppm; 4.39 A): 1 out of 3 assignments used, quality = 0.76: HB3 CYS 49 + H PHE 50 OK 76 76 100 100 3.5-4.1 4.4=96, 1.8/773=78...(4) QD ARG 48 - H PHE 50 far 11 85 13 - 5.0-6.8 HB3 HIS 51 - H PHE 50 far 0 93 0 - 5.9-7.4 Violated in 0 structures by 0.00 A. Peak 775 from n15no.peaks (2.62, 6.89, 122.73 ppm; 3.30 A): 1 out of 3 assignments used, quality = 0.97: HB3 PHE 50 + H PHE 50 OK 97 99 100 98 2.4-2.6 1.8/772=72, 2017=69...(9) HD3 ARG 44 - H PHE 50 far 0 95 0 - 7.4-12.3 HB2 CYS 69 - H PHE 50 far 0 83 0 - 7.9-10.6 Violated in 0 structures by 0.00 A. Peak 776 from n15no.peaks (1.84, 6.89, 122.73 ppm; 4.64 A): 1 out of 3 assignments used, quality = 0.66: HG2 GLN 91 + H PHE 50 OK 66 100 100 66 3.0-5.3 8296/779=64, 3310/777=5 HG LEU 87 - H PHE 50 far 0 65 0 - 8.8-11.6 QB ARG 66 - H PHE 50 far 0 71 0 - 9.5-11.2 Violated in 6 structures by 0.11 A. Peak 777 from n15no.peaks (1.62, 6.89, 122.73 ppm; 4.39 A): 2 out of 4 assignments used, quality = 0.75: QB ALA 95 + H PHE 50 OK 57 100 58 99 4.6-5.6 278/4.5=60, 1714/772=54...(8) QG ARG 48 + H PHE 50 OK 42 100 50 83 4.6-5.7 763/141=63, 3.4/770=55 HG LEU 45 - H PHE 50 far 0 100 0 - 7.4-10.4 QB ALA 43 - H PHE 50 far 0 99 0 - 7.9-9.2 Violated in 20 structures by 0.27 A. Peak 778 from n15no.peaks (1.05, 6.89, 122.73 ppm; 4.71 A): 1 out of 1 assignment used, quality = 0.99: QD1 LEU 68 + H PHE 50 OK 99 100 100 99 3.8-5.3 2509=83, 279/4.5=66...(5) Violated in 5 structures by 0.09 A. Peak 779 from n15no.peaks (0.60, 6.89, 122.73 ppm; 4.28 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 65 + H PHE 50 OK 99 100 100 99 3.5-4.1 2014/772=57, 2011/775=56...(8) HG2 ARG 44 - H PHE 50 far 0 100 0 - 7.6-11.1 Violated in 0 structures by 0.00 A. Peak 781 from n15no.peaks (3.26, 7.72, 126.92 ppm; 4.34 A): 1 out of 4 assignments used, quality = 1.00: HB2 PHE 50 + H HIS 51 OK 100 100 100 100 4.0-4.3 4.5=91, 3.0/796=86...(7) HB2 PHE 47 - H HIS 51 far 0 89 0 - 7.3-9.5 QD ARG 46 - H HIS 51 far 0 100 0 - 8.3-11.1 HD2 ARG 108 - H HIS 351 far 0 92 0 - 9.3-62.3 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 = 0.99: HB2 HIS 51 + H HIS 51 OK 99 99 100 99 2.2-3.6 2057=80, 1.8/784=75...(7) Violated in 0 structures by 0.00 A. Peak 784 from n15no.peaks (2.89, 7.72, 126.92 ppm; 3.58 A): 1 out of 2 assignments used, quality = 0.92: HB3 HIS 51 + H HIS 51 OK 92 95 100 97 2.3-3.8 1.8/782=71, 2055=70...(6) HB3 CYS 49 - H HIS 51 far 0 100 0 - 5.4-7.2 Violated in 12 structures by 0.07 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 3.9-4.3 4.5=100 Violated in 0 structures by 0.00 A. Peak 786 from n15no.peaks (2.27, 7.72, 126.92 ppm; 5.12 A): 0 out of 3 assignments used, quality = 0.00: HB2 GLN 64 - H HIS 51 far 0 97 0 - 6.3-8.2 QB GLN 107 - H HIS 351 far 0 68 0 - 7.2-44.3 QG GLU 54 - H HIS 51 far 0 98 0 - 9.9-12.5 Violated in 20 structures by 1.66 A. Peak 787 from n15no.peaks (1.61, 7.72, 126.92 ppm; 5.08 A): 1 out of 2 assignments used, quality = 1.00: QB ALA 95 + H HIS 51 OK 100 100 100 100 4.1-4.7 1718/3.0=90, 1722/75=80...(11) QG ARG 48 - H HIS 51 far 0 99 0 - 8.3-9.7 Violated in 0 structures by 0.00 A. Peak 788 from n15no.peaks (4.10, 8.30, 125.12 ppm; 3.68 A): 1 out of 2 assignments used, quality = 1.00: HA TYR 52 + H TYR 52 OK 100 100 100 100 2.8-2.9 3.0=100 HD2 PRO 58 - H TYR 52 far 0 100 0 - 9.4-10.3 Violated in 0 structures by 0.00 A. Peak 789 from n15no.peaks (3.82, 8.30, 125.12 ppm; 5.06 A): 1 out of 5 assignments used, quality = 0.64: HD2 PRO 97 + H TYR 52 OK 64 100 65 98 4.9-7.4 40/62=76, 2061/791=69...(5) HA GLU 54 - H TYR 52 far 0 92 0 - 7.4-8.2 HA3 GLY 94 - H TYR 52 far 0 63 0 - 7.5-8.4 HA ARG 48 - H TYR 52 far 0 87 0 - 8.5-10.2 HD3 PRO 98 - H TYR 52 far 0 85 0 - 8.8-10.7 Violated in 20 structures by 0.94 A. Peak 790 from n15no.peaks (2.95, 8.30, 125.12 ppm; 3.86 A): 1 out of 1 assignment used, quality = 0.94: HB2 HIS 51 + H TYR 52 OK 94 96 100 98 3.4-4.4 4.1=83, 3.0/151=70...(6) Violated in 17 structures by 0.31 A. Peak 791 from n15no.peaks (2.79, 8.30, 125.12 ppm; 3.24 A): 1 out of 1 assignment used, quality = 0.98: QB TYR 52 + H TYR 52 OK 98 100 100 98 2.1-2.3 3.4=87, 2.1/62=47...(6) Violated in 0 structures by 0.00 A. Peak 792 from n15no.peaks (1.61, 8.30, 125.12 ppm; 3.69 A): 1 out of 2 assignments used, quality = 1.00: QB ALA 95 + H TYR 52 OK 100 100 100 100 1.7-2.2 1727=100, 1718/151=54...(11) QG ARG 48 - H TYR 52 far 0 99 0 - 8.7-11.6 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 = 0.20: HG LEU 96 + H TYR 52 OK 20 97 23 93 5.8-8.1 ~8179=53, ~1749=52...(4) HG2 GLN 91 - H TYR 52 far 12 71 18 - 4.5-8.1 Violated in 20 structures by 1.44 A. Peak 794 from n15no.peaks (2.02, 8.30, 125.12 ppm; 5.36 A): 0 out of 3 assignments used, quality = 0.00: HB3 PRO 97 - H TYR 52 far 0 93 0 - 6.6-8.6 QB GLU 54 - H TYR 52 far 0 100 0 - 7.2-8.3 HG LEU 93 - H TYR 52 far 0 73 0 - 9.5-11.1 Violated in 20 structures by 1.61 A. Peak 795 from n15no.peaks (2.22, 8.30, 125.12 ppm; 5.21 A): 0 out of 0 assignments used, quality = 0.00: Peak 796 from n15no.peaks (4.14, 7.72, 126.92 ppm; 2.93 A): 1 out of 2 assignments used, quality = 0.95: HA PHE 50 + H HIS 51 OK 95 100 100 95 2.1-2.2 2029=71, 81/75=31...(10) HA GLN 64 - H HIS 51 far 0 73 0 - 9.1-10.2 Violated in 0 structures by 0.00 A. Peak 797 from n15no.peaks (7.29, 8.45, 126.41 ppm; 5.13 A): 1 out of 1 assignment used, quality = 1.00: QE PHE 50 + H GLU 53 OK 100 100 100 100 3.9-4.6 72/3.6=83, 60/61=79...(5) Violated in 0 structures by 0.00 A. Peak 798 from n15no.peaks (4.23, 8.45, 126.41 ppm; 3.86 A): 1 out of 4 assignments used, quality = 1.00: HA GLU 53 + H GLU 53 OK 100 100 100 100 2.9-2.9 3.0=100 HA THR 56 - H GLU 53 far 0 78 0 - 5.0-6.1 HA2 GLY 57 - H GLU 53 far 0 76 0 - 6.3-7.2 HA GLU 60 - H GLU 53 far 0 99 0 - 8.2-8.9 Violated in 0 structures by 0.00 A. Peak 799 from n15no.peaks (4.10, 8.45, 126.41 ppm; 3.31 A): 1 out of 2 assignments used, quality = 1.00: HA TYR 52 + H GLU 53 OK 100 100 100 100 2.1-2.2 2073=100, 41/61=48...(5) HD2 PRO 58 - H GLU 53 far 0 96 0 - 7.4-8.0 Violated in 0 structures by 0.00 A. Peak 800 from n15no.peaks (2.79, 8.45, 126.41 ppm; 4.36 A): 1 out of 1 assignment used, quality = 0.99: QB TYR 52 + H GLU 53 OK 99 99 100 100 3.5-3.8 4.0=100 Violated in 0 structures by 0.00 A. Peak 801 from n15no.peaks (2.16, 8.45, 126.41 ppm; 4.00 A): 1 out of 2 assignments used, quality = 1.00: QG GLU 53 + H GLU 53 OK 100 100 100 100 1.8-2.3 2093=100, 2.5/803=69...(12) HB3 GLN 64 - H GLU 53 far 0 90 0 - 8.4-10.0 Violated in 0 structures by 0.00 A. Peak 802 from n15no.peaks (1.97, 8.45, 126.41 ppm; 4.02 A): 1 out of 3 assignments used, quality = 1.00: HB2 GLU 53 + H GLU 53 OK 100 100 100 100 2.7-3.7 3.8=100 HB2 LEU 65 - H GLU 53 far 0 68 0 - 7.5-11.6 QB ARG 123 - H GLU 53 far 0 100 0 - 8.8-11.2 Violated in 0 structures by 0.00 A. Peak 803 from n15no.peaks (1.80, 8.45, 126.41 ppm; 3.84 A): 1 out of 3 assignments used, quality = 0.97: HB3 GLU 53 + H GLU 53 OK 97 97 100 100 2.4-3.7 3.8=100 HG2 ARG 123 - H GLU 53 far 0 81 0 - 8.6-11.3 HB ILE 100 - H GLU 53 far 0 93 0 - 8.9-11.7 Violated in 0 structures by 0.00 A. Peak 804 from n15no.peaks (2.78, 8.39, 120.25 ppm; 3.10 A): 1 out of 2 assignments used, quality = 0.63: HB2 ASP 120 + H ASP 120 OK 63 68 100 93 2.2-2.6 1.8/1494=65, 1496=52...(6) QB TYR 52 - H ASP 120 far 0 99 0 - 8.9-9.5 Violated in 1 structures by 0.01 A. Peak 805 from n15no.peaks (2.27, 8.39, 120.25 ppm; 3.27 A): 2 out of 6 assignments used, quality = 0.99: HB VAL 119 + H ASP 120 OK 97 100 100 97 2.5-4.1 3968=61, 2.1/806=54...(8) HG2 PRO 58 + H ASP 120 OK 77 96 100 80 2.1-3.0 1489/1496=30...(7) QG GLU 54 - H ASP 120 far 0 98 0 - 7.6-10.2 QB GLN 107 - H ASP 120 far 0 68 0 - 8.3-9.7 HG3 GLU 114 - H ASP 120 far 0 100 0 - 8.5-11.2 HG2 PRO 97 - H ASP 120 far 0 97 0 - 8.6-10.6 Violated in 0 structures by 0.00 A. Peak 806 from n15no.peaks (0.98, 8.39, 120.25 ppm; 3.71 A): 1 out of 1 assignment used, quality = 1.00: QG2 VAL 119 + H ASP 120 OK 100 100 100 100 1.8-2.9 3981=82, 2.1/807=64...(13) Violated in 0 structures by 0.00 A. Peak 807 from n15no.peaks (1.09, 8.39, 120.25 ppm; 3.92 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 119 + H ASP 120 OK 100 100 100 100 3.0-4.1 3970=94, 2.1/806=75...(10) Violated in 4 structures by 0.02 A. Peak 808 from n15no.peaks (2.01, 8.40, 119.93 ppm; 3.74 A): 1 out of 3 assignments used, quality = 0.97: QB GLU 54 + H ALA 55 OK 97 100 100 98 2.6-3.7 4.0=79, 2.1/809=71...(5) HB3 PRO 97 - H ALA 55 far 0 81 0 - 7.0-10.0 HB3 GLU 60 - H ALA 55 far 0 98 0 - 7.4-9.3 Violated in 0 structures by 0.00 A. Peak 809 from n15no.peaks (2.28, 8.40, 119.93 ppm; 3.65 A): 1 out of 4 assignments used, quality = 0.89: QG GLU 54 + H ALA 55 OK 89 92 100 97 2.3-4.0 2.1/808=66, 4.3=60...(7) HG2 PRO 97 - H ALA 55 far 0 100 0 - 5.7-10.2 HB VAL 119 - H ALA 55 far 0 98 0 - 8.6-11.3 HG2 PRO 58 - H ALA 55 far 0 87 0 - 9.4-10.4 Violated in 18 structures by 0.14 A. Peak 810 from n15no.peaks (1.81, 8.40, 119.93 ppm; 4.62 A): 1 out of 3 assignments used, quality = 0.72: HB3 GLU 53 + H ALA 55 OK 72 73 100 98 2.3-4.2 ~1709=57, ~1710=47...(7) HG2 ARG 123 - H ALA 55 far 0 99 0 - 7.2-9.8 HB ILE 100 - H ALA 55 far 0 100 0 - 9.1-12.1 Violated in 0 structures by 0.00 A. Peak 811 from n15no.peaks (1.43, 8.40, 119.93 ppm; 3.08 A): 1 out of 1 assignment used, quality = 1.00: QB ALA 55 + H ALA 55 OK 100 100 100 100 2.1-2.3 2.9=100 Violated in 0 structures by 0.00 A. Peak 812 from n15no.peaks (1.30, 8.40, 119.93 ppm; 4.48 A): 1 out of 1 assignment used, quality = 0.78: QG2 THR 56 + H ALA 55 OK 78 83 100 94 4.2-4.6 4.0/153=60, ~8150=46...(6) Violated in 3 structures by 0.04 A. Peak 813 from n15no.peaks (3.84, 7.72, 110.06 ppm; 4.89 A): 1 out of 3 assignments used, quality = 1.00: HA GLU 54 + H THR 56 OK 100 100 100 100 3.9-4.3 2186=96, 3.6/153=75...(8) HD2 PRO 97 - H THR 56 far 0 87 0 - 6.8-10.0 HD3 PRO 58 - H THR 56 far 0 81 0 - 6.9-7.1 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 1.7-3.5 2091=94, 2.5/815=64...(11) 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 3 assignments used, quality = 0.94: HB2 GLU 53 + H THR 56 OK 94 95 100 100 2.2-4.4 2.5/814=71, 2096=67...(10) HB3 GLU 60 - H THR 56 far 2 87 3 - 4.9-6.9 QB ARG 123 - H THR 56 far 0 95 0 - 7.3-9.6 Violated in 4 structures by 0.01 A. Peak 816 from n15no.peaks (1.79, 7.72, 110.06 ppm; 4.83 A): 1 out of 3 assignments used, quality = 1.00: HB3 GLU 53 + H THR 56 OK 100 100 100 100 2.5-4.4 1.8/815=90, 2.5/814=83...(9) HB2 ARG 108 - H THR 356 far 0 73 0 - 8.6-65.6 HB ILE 100 - H THR 56 far 0 65 0 - 9.6-12.3 Violated in 0 structures by 0.00 A. Peak 817 from n15no.peaks (1.44, 7.72, 110.06 ppm; 3.53 A): 1 out of 1 assignment used, quality = 0.99: QB ALA 55 + H THR 56 OK 99 99 100 100 2.6-2.9 1707=99, 2.9/153=49...(9) Violated in 0 structures by 0.00 A. Peak 818 from n15no.peaks (1.29, 7.72, 110.06 ppm; 3.77 A): 1 out of 1 assignment used, quality = 0.99: QG2 THR 56 + H THR 56 OK 99 99 100 100 2.4-2.9 4.0=85, 704/3.0=74...(12) Violated in 0 structures by 0.00 A. Peak 819 from n15no.peaks (4.28, 7.62, 108.98 ppm; 3.04 A): 2 out of 3 assignments used, quality = 0.91: HB THR 56 + H GLY 57 OK 80 97 90 91 3.5-4.2 110/3.6=45, 2.1/827=41...(10) HA THR 56 + H GLY 57 OK 56 65 100 85 3.1-3.5 3.6=61, 3.2/827=33...(6) HA ALA 55 - H GLY 57 far 7 100 8 - 3.7-4.3 Violated in 19 structures by 0.15 A. Peak 820 from n15no.peaks (4.22, 7.62, 108.98 ppm; 3.02 A): 1 out of 3 assignments used, quality = 0.97: HA2 GLY 57 + H GLY 57 OK 97 97 100 100 2.3-2.9 3.0=100 HA GLU 53 - H GLY 57 far 0 93 0 - 5.3-5.9 HA GLU 60 - H GLY 57 far 0 100 0 - 6.9-7.6 Violated in 0 structures by 0.00 A. Peak 821 from n15no.peaks (3.83, 7.62, 108.98 ppm; 3.90 A): 2 out of 3 assignments used, quality = 1.00: HA GLU 54 + H GLY 57 OK 98 100 100 98 3.2-3.6 2185=49, 4.5/826=41...(10) HD3 PRO 58 + H GLY 57 OK 80 93 100 86 4.7-4.8 4.8=52, ~2147=39...(5) HD2 PRO 97 - H GLY 57 far 0 97 0 - 6.8-8.9 Violated in 0 structures by 0.00 A. Peak 822 from n15no.peaks (2.00, 7.62, 108.98 ppm; 4.31 A): 2 out of 4 assignments used, quality = 0.89: QB GLU 54 + H GLY 57 OK 80 87 98 94 4.6-5.1 2.1/825=63, 2.5/2185=55...(5) HB2 GLU 53 + H GLY 57 OK 47 68 73 96 4.4-6.4 2102/4.4=48, 2.5/823=43...(8) HB3 GLU 60 - H GLY 57 far 7 100 8 - 4.2-6.5 QB ARG 123 - H GLY 57 far 0 68 0 - 5.8-7.9 Violated in 14 structures by 0.16 A. Peak 823 from n15no.peaks (2.14, 7.62, 108.98 ppm; 4.13 A): 2 out of 2 assignments used, quality = 0.98: QG GLU 53 + H GLY 57 OK 94 98 98 98 3.5-5.0 1710/826=58, 2078/827=51...(10) HB2 GLU 60 + H GLY 57 OK 62 87 90 80 4.3-6.4 2236/827=46, 4.0/398=38...(4) Violated in 1 structures by 0.00 A. Peak 824 from n15no.peaks (2.36, 7.62, 108.98 ppm; 4.75 A): 0 out of 2 assignments used, quality = 0.00: HG3 GLU 60 - H GLY 57 far 17 99 18 - 3.9-6.4 QG GLU 99 - H GLY 57 far 0 76 0 - 8.3-11.3 Violated in 18 structures by 1.16 A. Peak 825 from n15no.peaks (2.29, 7.62, 108.98 ppm; 4.76 A): 1 out of 4 assignments used, quality = 0.71: QG GLU 54 + H GLY 57 OK 71 78 100 91 4.3-5.4 3.4/2185=58, 2.1/822=53...(4) HB VAL 119 - H GLY 57 far 0 90 0 - 6.3-8.8 HG2 PRO 58 - H GLY 57 far 0 71 0 - 6.7-7.0 HG2 PRO 97 - H GLY 57 far 0 100 0 - 6.8-10.6 Violated in 8 structures by 0.24 A. Peak 826 from n15no.peaks (1.44, 7.62, 108.98 ppm; 3.84 A): 1 out of 1 assignment used, quality = 0.96: QB ALA 55 + H GLY 57 OK 96 99 100 97 4.2-4.5 8151=54, 2106/3.6=44...(8) Violated in 20 structures by 0.52 A. Peak 827 from n15no.peaks (1.29, 7.62, 108.98 ppm; 3.91 A): 1 out of 2 assignments used, quality = 0.99: QG2 THR 56 + H GLY 57 OK 99 99 100 100 2.1-4.3 4.3=78, 704/3.6=66...(13) HB3 LEU 62 - H GLY 57 far 0 71 0 - 8.9-10.9 Violated in 1 structures by 0.03 A. Peak 828 from n15no.peaks (2.48, 6.91, 111.94 ppm; 3.53 A): 1 out of 3 assignments used, quality = 0.85: HG2 GLN 59 + HE22 GLN 59 OK 85 85 100 100 2.1-3.8 3.5=100 HG2 GLU 113 - HE22 GLN 59 far 0 87 0 - 6.0-8.8 HG3 GLN 64 - HE22 GLN 59 far 0 100 0 - 10.0-14.0 Violated in 11 structures by 0.11 A. Peak 829 from n15no.peaks (2.48, 7.62, 111.94 ppm; 3.39 A): 1 out of 2 assignments used, quality = 0.82: HG2 GLN 59 + HE21 GLN 59 OK 82 85 100 97 2.1-3.5 3.5=89, 835/165=35...(5) HG2 GLU 113 - HE21 GLN 59 far 0 87 0 - 7.2-10.3 Violated in 2 structures by 0.01 A. Peak 830 from n15no.peaks (4.23, 8.58, 122.04 ppm; 3.22 A): 2 out of 5 assignments used, quality = 0.99: HA GLU 60 + H GLU 60 OK 99 99 100 100 2.7-2.9 3.0=100 HA2 GLY 57 + H GLU 60 OK 39 76 93 55 3.6-5.2 3.0/398=24, 831/4.6=23 HA THR 56 - H GLU 60 far 0 78 0 - 4.7-6.0 HA ALA 117 - H GLU 60 far 0 97 0 - 8.9-10.2 HA GLU 53 - H GLU 60 far 0 100 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 831 from n15no.peaks (4.22, 8.49, 118.12 ppm; 4.09 A): 1 out of 4 assignments used, quality = 0.85: HA2 GLY 57 + H GLN 59 OK 85 89 100 96 3.5-4.4 1.8/170=64, 2147/832=56...(6) HA GLU 60 - H GLN 59 far 0 100 0 - 5.4-5.5 HA ALA 117 - H GLN 59 far 0 90 0 - 6.1-7.4 HA THR 56 - H GLN 59 far 0 63 0 - 6.7-7.7 Violated in 2 structures by 0.02 A. Peak 832 from n15no.peaks (4.10, 8.49, 118.12 ppm; 3.78 A): 1 out of 4 assignments used, quality = 0.99: HD2 PRO 58 + H GLN 59 OK 99 100 100 100 3.8-3.9 2.3/836=75, 1.8/834=66...(8) HA ALA 63 - H GLN 59 far 0 100 0 - 7.6-8.3 HA TYR 52 - H GLN 59 far 0 100 0 - 8.5-8.9 HA GLU 114 - H GLN 59 far 0 98 0 - 9.6-10.7 Violated in 20 structures by 0.06 A. Peak 833 from n15no.peaks (3.96, 8.49, 118.12 ppm; 3.41 A): 1 out of 4 assignments used, quality = 1.00: HA GLN 59 + H GLN 59 OK 100 100 100 100 2.7-2.8 2.9=100 HA PRO 112 - H GLN 59 far 0 83 0 - 8.3-9.6 QA GLY 121 - H GLN 59 far 0 89 0 - 8.6-9.3 HA ALA 115 - H GLN 59 far 0 76 0 - 9.2-10.1 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 3 assignments used, quality = 1.00: HD3 PRO 58 + H GLN 59 OK 100 100 100 100 2.6-2.7 2.3/836=83, 1.8/832=82...(10) HA GLU 113 - H GLN 59 far 0 87 0 - 6.5-7.8 HA GLU 54 - H GLN 59 far 0 92 0 - 7.5-8.4 Violated in 0 structures by 0.00 A. Peak 835 from n15no.peaks (2.48, 8.49, 118.12 ppm; 3.43 A): 1 out of 3 assignments used, quality = 0.86: HG2 GLN 59 + H GLN 59 OK 86 87 100 99 1.6-3.5 2.5/837=70, 1.8/2219=50...(11) HG3 GLN 64 - H GLN 59 far 0 100 0 - 8.7-10.9 HG2 GLU 113 - H GLN 59 far 0 85 0 - 8.7-11.3 Violated in 8 structures by 0.01 A. Peak 836 from n15no.peaks (2.23, 8.49, 118.12 ppm; 3.40 A): 1 out of 2 assignments used, quality = 0.57: HG2 PRO 58 + H GLN 59 OK 57 60 100 94 2.3-3.7 2.3/832=54, 2.3/834=48...(7) HG3 GLU 113 - H GLN 59 far 0 99 0 - 7.8-11.1 Violated in 18 structures by 0.24 A. Peak 837 from n15no.peaks (2.12, 8.49, 118.12 ppm; 2.96 A): 1 out of 4 assignments used, quality = 0.93: QB GLN 59 + H GLN 59 OK 93 95 100 99 2.2-2.8 3.3=72, 2.5/835=45...(13) HB2 GLU 60 - H GLN 59 far 0 100 0 - 4.7-5.7 HB2 PRO 112 - H GLN 59 far 0 71 0 - 7.6-8.8 HB2 LEU 118 - H GLN 59 far 0 100 0 - 9.6-11.7 Violated in 0 structures by 0.00 A. Peak 838 from n15no.peaks (1.75, 8.49, 118.12 ppm; 4.88 A): 1 out of 2 assignments used, quality = 0.95: HB2 LEU 62 + H GLN 59 OK 95 100 95 100 4.5-5.0 3.0/839=66, 3.1/8308=66...(11) HG3 ARG 123 - H GLN 59 far 0 100 0 - 7.2-9.2 Violated in 2 structures by 0.01 A. Peak 839 from n15no.peaks (1.40, 8.49, 118.12 ppm; 4.91 A): 1 out of 2 assignments used, quality = 0.60: HG LEU 62 + H GLN 59 OK 60 99 60 100 4.7-7.3 2.1/8308=77, 3.0/838=67...(13) QB ALA 115 - H GLN 59 far 0 99 0 - 7.3-8.2 Violated in 19 structures by 0.69 A. Peak 840 from n15no.peaks (1.24, 8.49, 118.12 ppm; 4.20 A): 1 out of 1 assignment used, quality = 0.99: QB ALA 116 + H GLN 59 OK 99 99 100 100 3.0-3.9 8137/837=80, 1621/836=64...(15) 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 2 assignments used, quality = 0.99: QG2 VAL 119 + H GLN 59 OK 99 99 100 100 4.2-4.6 2140/4.0=70, 1760/832=70...(9) HG LEU 65 - H GLN 59 far 0 100 0 - 9.3-11.6 Violated in 0 structures by 0.00 A. Peak 842 from n15no.peaks (0.49, 8.49, 118.12 ppm; 5.25 A): 1 out of 1 assignment used, quality = 0.98: QD1 LEU 62 + H GLN 59 OK 98 98 100 100 3.3-5.1 2196/2.9=88, 2.1/839=84...(20) Violated in 1 structures by 0.00 A. Peak 843 from n15no.peaks (3.79, 7.62, 111.94 ppm; 4.41 A): 1 out of 4 assignments used, quality = 0.65: HD3 PRO 58 + HE21 GLN 59 OK 65 65 100 99 3.3-4.2 1.8/846=61, 2162/1.7=40...(12) HA GLU 113 - HE21 GLN 59 far 0 97 0 - 5.4-7.0 HA LEU 62 - HE21 GLN 59 far 0 99 0 - 6.7-9.5 HA VAL 104 - HE21 GLN 59 far 0 98 0 - 9.8-12.6 Violated in 0 structures by 0.00 A. Peak 844 from n15no.peaks (3.94, 7.62, 111.94 ppm; 4.32 A): 2 out of 3 assignments used, quality = 0.99: HA GLN 59 + HE21 GLN 59 OK 97 97 100 100 2.2-4.6 3.8/829=66, 1316/3.5=65...(9) HA ALA 116 + HE21 GLN 59 OK 80 81 100 99 3.4-5.0 2.1/850=86, ~856=59...(10) HA ALA 115 - HE21 GLN 59 far 0 98 0 - 7.5-9.1 Violated in 0 structures by 0.00 A. Peak 845 from n15no.peaks (4.22, 7.62, 111.94 ppm; 5.01 A): 2 out of 4 assignments used, quality = 0.94: HA ALA 117 + HE21 GLN 59 OK 78 78 100 99 3.3-5.3 2.1/849=88, 1624/850=72...(4) HA2 GLY 57 + HE21 GLN 59 OK 71 97 78 95 5.3-6.1 3.7/843=68, 831/165=64 HA GLU 60 - HE21 GLN 59 far 0 100 0 - 6.6-8.4 HA LEU 118 - HE21 GLN 59 far 0 65 0 - 7.1-9.1 Violated in 2 structures by 0.02 A. Peak 846 from n15no.peaks (4.10, 7.62, 111.94 ppm; 5.07 A): 1 out of 4 assignments used, quality = 1.00: HD2 PRO 58 + HE21 GLN 59 OK 100 100 100 100 4.5-4.9 1.8/843=93, 832/165=70...(12) HA GLU 114 - HE21 GLN 59 far 0 98 0 - 7.4-8.8 HA ALA 63 - HE21 GLN 59 far 0 100 0 - 7.6-10.2 HA TYR 52 - HE21 GLN 59 far 0 100 0 - 9.7-11.8 Violated in 1 structures by 0.00 A. Peak 847 from n15no.peaks (2.76, 7.62, 111.94 ppm; 5.19 A): 0 out of 1 assignment used, quality = 0.00: QB TYR 52 - HE21 GLN 59 far 0 83 0 - 7.9-10.1 Violated in 20 structures by 4.18 A. Peak 848 from n15no.peaks (2.08, 7.62, 111.94 ppm; 3.91 A): 2 out of 4 assignments used, quality = 0.87: HB3 PRO 58 + HE21 GLN 59 OK 66 99 68 99 2.3-5.0 2138/850=52, 8254/1.7=51...(12) QB GLN 59 + HE21 GLN 59 OK 63 63 100 100 3.3-4.0 3.9=100 HB2 PRO 112 - HE21 GLN 59 far 0 90 0 - 6.6-9.4 HB2 GLU 125 - HE21 GLN 59 far 0 76 0 - 9.5-16.4 Violated in 0 structures by 0.00 A. Peak 849 from n15no.peaks (1.53, 7.62, 111.94 ppm; 4.41 A): 1 out of 2 assignments used, quality = 0.49: QB ALA 117 + HE21 GLN 59 OK 49 95 63 83 4.5-6.1 4.6/850=52, ~868=47, 2.1/845=31 QB ALA 63 - HE21 GLN 59 far 0 93 0 - 6.2-8.1 Violated in 20 structures by 0.90 A. Peak 850 from n15no.peaks (1.25, 7.62, 111.94 ppm; 3.70 A): 1 out of 2 assignments used, quality = 0.99: QB ALA 116 + HE21 GLN 59 OK 99 99 100 100 2.1-3.2 856/1.7=71, 1658=68...(15) QG2 THR 56 - HE21 GLN 59 far 0 63 0 - 6.6-9.2 Violated in 0 structures by 0.00 A. Peak 851 from n15no.peaks (0.90, 7.62, 111.94 ppm; 4.94 A): 0 out of 5 assignments used, quality = 0.00: QD2 LEU 118 - HE21 GLN 59 far 0 95 0 - 6.7-8.3 QG2 ILE 100 - HE21 GLN 59 far 0 100 0 - 7.0-8.6 QD1 ILE 100 - HE21 GLN 59 far 0 78 0 - 7.5-9.8 QG1 VAL 88 - HE21 GLN 59 far 0 100 0 - 7.8-10.4 HB3 LEU 96 - HE21 GLN 59 far 0 87 0 - 9.6-12.6 Violated in 20 structures by 1.54 A. Peak 852 from n15no.peaks (0.50, 7.62, 111.94 ppm; 4.94 A): 1 out of 1 assignment used, quality = 0.90: QD1 LEU 62 + HE21 GLN 59 OK 90 90 100 100 2.9-5.1 1619/850=83, 857/1.7=74...(9) Violated in 3 structures by 0.01 A. Peak 853 from n15no.peaks (0.28, 7.62, 111.94 ppm; 5.15 A): 0 out of 1 assignment used, quality = 0.00: QD2 LEU 62 - HE21 GLN 59 far 12 99 13 - 5.5-7.6 Violated in 20 structures by 1.86 A. Peak 854 from n15no.peaks (2.10, 6.91, 111.94 ppm; 4.41 A): 2 out of 7 assignments used, quality = 0.99: QB GLN 59 + HE22 GLN 59 OK 93 93 100 100 3.0-4.5 3.9=100 HB3 PRO 58 + HE22 GLN 59 OK 78 81 98 100 3.2-5.0 8254=56, 2138/856=51...(14) HB2 PRO 112 - HE22 GLN 59 far 0 100 0 - 6.2-8.3 HB2 GLU 60 - HE22 GLN 59 far 0 57 0 - 7.2-9.2 HB2 LEU 118 - HE22 GLN 59 far 0 71 0 - 7.3-9.8 QB GLU 114 - HE22 GLN 59 far 0 87 0 - 7.4-8.4 HG2 PRO 109 - HE22 GLN 59 far 0 97 0 - 9.2-11.5 Violated in 0 structures by 0.00 A. Peak 855 from n15no.peaks (1.49, 6.91, 111.94 ppm; 4.63 A): 1 out of 2 assignments used, quality = 0.56: QB ALA 117 + HE22 GLN 59 OK 56 63 98 92 3.4-5.3 2.1/868=70, 4.6/856=55...(4) HB3 LEU 118 - HE22 GLN 59 far 0 63 0 - 7.8-10.4 Violated in 7 structures by 0.15 A. Peak 856 from n15no.peaks (1.25, 6.91, 111.94 ppm; 3.81 A): 1 out of 2 assignments used, quality = 0.99: QB ALA 116 + HE22 GLN 59 OK 99 99 100 100 1.6-2.0 850/1.7=77, 8137/3.9=54...(16) QG2 THR 56 - HE22 GLN 59 far 0 63 0 - 7.2-9.8 Violated in 0 structures by 0.00 A. Peak 857 from n15no.peaks (0.48, 6.91, 111.94 ppm; 4.78 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 62 + HE22 GLN 59 OK 100 100 100 100 3.0-4.6 1619/856=79, 852/1.7=67...(12) Violated in 0 structures by 0.00 A. Peak 858 from n15no.peaks (3.97, 8.58, 122.04 ppm; 3.88 A): 1 out of 3 assignments used, quality = 0.97: HA GLN 59 + H GLU 60 OK 97 97 100 100 3.6-3.6 3.6=100 HA PRO 112 - H GLU 60 far 0 95 0 - 9.6-11.0 HA PHE 92 - H GLU 60 far 0 68 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 859 from n15no.peaks (3.82, 8.58, 122.04 ppm; 4.98 A): 1 out of 3 assignments used, quality = 0.86: HD3 PRO 58 + H GLU 60 OK 86 99 100 87 4.3-4.6 834/4.6=59, 4.8/398=47...(4) HA GLU 54 - H GLU 60 far 0 99 0 - 8.0-8.6 HA GLU 113 - H GLU 60 far 0 71 0 - 8.1-9.7 Violated in 0 structures by 0.00 A. Peak 860 from n15no.peaks (2.38, 8.58, 122.04 ppm; 3.52 A): 1 out of 3 assignments used, quality = 0.28: HG3 GLU 60 + H GLU 60 OK 28 63 45 99 1.7-4.5 3.0/862=61, 1.8/2245=58...(13) HG2 GLU 60 - H GLU 60 far 11 73 15 - 3.2-4.6 HB2 PRO 58 - H GLU 60 far 0 97 0 - 5.4-6.3 Violated in 18 structures by 0.80 A. Peak 861 from n15no.peaks (2.12, 8.58, 122.04 ppm; 2.94 A): 2 out of 5 assignments used, quality = 1.00: HB2 GLU 60 + H GLU 60 OK 97 98 100 99 2.2-2.9 2250=67, 1.8/862=62...(16) QB GLN 59 + H GLU 60 OK 87 99 100 88 2.1-2.4 2212=58, 2.5/2220=28...(7) HB2 PRO 112 - H GLU 60 far 0 85 0 - 8.4-9.8 HB3 GLN 64 - H GLU 60 far 0 73 0 - 8.7-9.5 QB GLU 67 - H GLU 60 far 0 100 0 - 9.5-10.2 Violated in 0 structures by 0.00 A. Peak 862 from n15no.peaks (1.99, 8.58, 122.04 ppm; 3.12 A): 1 out of 4 assignments used, quality = 0.96: HB3 GLU 60 + H GLU 60 OK 96 97 100 99 2.2-3.4 2251=71, 1.8/2250=59...(15) QB ARG 123 - H GLU 60 far 0 83 0 - 8.6-10.2 HB2 GLU 53 - H GLU 60 far 0 83 0 - 8.8-10.5 QB GLU 54 - H GLU 60 far 0 73 0 - 9.2-9.8 Violated in 2 structures by 0.03 A. Peak 863 from n15no.peaks (1.56, 8.58, 122.04 ppm; 4.44 A): 1 out of 1 assignment used, quality = 0.95: QB ALA 63 + H GLU 60 OK 95 99 100 96 4.1-4.5 2225/3.0=84, 2234/862=61 Violated in 6 structures by 0.03 A. Peak 864 from n15no.peaks (1.43, 8.58, 122.04 ppm; 4.66 A): 0 out of 2 assignments used, quality = 0.00: QB ALA 55 - H GLU 60 far 0 100 0 - 7.8-8.5 QB ALA 115 - H GLU 60 far 0 63 0 - 8.9-9.9 Violated in 20 structures by 3.17 A. Peak 865 from n15no.peaks (1.28, 8.58, 122.04 ppm; 4.51 A): 1 out of 1 assignment used, quality = 0.97: QG2 THR 56 + H GLU 60 OK 97 100 98 100 3.5-4.6 1776=99, 1765/860=69...(11) Violated in 1 structures by 0.01 A. Peak 866 from n15no.peaks (3.80, 6.91, 111.94 ppm; 4.67 A): 2 out of 6 assignments used, quality = 0.99: HD3 PRO 58 + HE22 GLN 59 OK 92 95 98 100 4.0-5.5 843/1.7=73, 2162=58...(9) HA GLU 113 + HE22 GLN 59 OK 89 100 100 89 4.0-5.5 1623/856=73, 3837/857=53 HA LEU 62 - HE22 GLN 59 far 0 81 0 - 6.7-9.0 HA VAL 104 - HE22 GLN 59 far 0 100 0 - 9.4-12.6 HA GLU 54 - HE22 GLN 59 far 0 60 0 - 9.5-11.3 HD3 PRO 112 - HE22 GLN 59 far 0 100 0 - 9.7-11.1 Violated in 2 structures by 0.01 A. Peak 867 from n15no.peaks (3.96, 6.91, 111.94 ppm; 4.59 A): 1 out of 4 assignments used, quality = 1.00: HA GLN 59 + HE22 GLN 59 OK 100 100 100 100 2.3-4.4 2203/3.5=76, 2204/3.5=73...(9) QA GLY 121 - HE22 GLN 59 far 0 89 0 - 6.6-9.0 HA ALA 115 - HE22 GLN 59 far 0 76 0 - 7.0-8.2 HA PRO 112 - HE22 GLN 59 far 0 83 0 - 7.0-8.0 Violated in 0 structures by 0.00 A. Peak 868 from n15no.peaks (4.24, 6.91, 111.94 ppm; 4.84 A): 1 out of 3 assignments used, quality = 0.98: HA ALA 117 + HE22 GLN 59 OK 98 100 100 98 2.3-5.1 2.1/855=80, 1624/856=67...(5) HA GLU 60 - HE22 GLN 59 far 0 90 0 - 6.9-8.7 HA THR 56 - HE22 GLN 59 far 0 93 0 - 9.9-11.5 Violated in 2 structures by 0.02 A. Peak 869 from n15no.peaks (7.04, 7.79, 121.29 ppm; 5.09 A): 1 out of 3 assignments used, quality = 0.90: QE PHE 92 + H ALA 61 OK 90 95 95 100 4.6-6.0 158/2.9=90, 110/872=58...(8) QD PHE 50 - H ALA 61 far 0 96 0 - 6.6-7.2 HD2 HIS 51 - H ALA 61 far 0 100 0 - 8.9-12.4 Violated in 12 structures by 0.20 A. Peak 870 from n15no.peaks (6.84, 7.79, 121.29 ppm; 4.86 A): 1 out of 2 assignments used, quality = 0.60: QD TYR 52 + H ALA 61 OK 60 60 100 100 3.8-4.3 1665/2.9=90, 2.2/871=78...(7) HE22 GLN 64 - H ALA 61 far 11 71 15 - 4.4-6.3 Violated in 0 structures by 0.00 A. Peak 871 from n15no.peaks (6.54, 7.79, 121.29 ppm; 4.72 A): 1 out of 1 assignment used, quality = 1.00: QE TYR 52 + H ALA 61 OK 100 100 100 100 4.0-4.5 233/2.9=94, 2.2/870=71...(7) Violated in 0 structures by 0.00 A. Peak 872 from n15no.peaks (4.62, 7.79, 121.29 ppm; 4.38 A): 1 out of 1 assignment used, quality = 0.94: HA PRO 58 + H ALA 61 OK 94 95 100 99 3.4-3.9 1605/2.9=79, 3.6/162=57...(6) Violated in 0 structures by 0.00 A. Peak 873 from n15no.peaks (4.31, 7.79, 121.29 ppm; 3.37 A): 1 out of 2 assignments used, quality = 0.99: HA ALA 61 + H ALA 61 OK 99 99 100 100 2.8-2.9 3.0=100 HB THR 56 - H ALA 61 far 4 85 5 - 2.9-5.7 Violated in 0 structures by 0.00 A. Peak 874 from n15no.peaks (4.28, 8.12, 116.72 ppm; 3.97 A): 0 out of 2 assignments used, quality = 0.00: HB THR 56 - H LEU 62 far 0 99 0 - 5.0-8.4 HA THR 56 - H LEU 62 far 0 60 0 - 6.7-9.0 Violated in 20 structures by 3.14 A. Peak 875 from n15no.peaks (4.62, 8.12, 116.72 ppm; 4.82 A): 1 out of 1 assignment used, quality = 0.94: HA PRO 58 + H LEU 62 OK 94 95 100 100 3.2-4.0 1605/882=85, 872/177=72...(5) Violated in 0 structures by 0.00 A. Peak 876 from n15no.peaks (4.10, 8.12, 116.72 ppm; 4.23 A): 1 out of 5 assignments used, quality = 0.77: HA ALA 63 + H LEU 62 OK 77 100 95 81 5.0-5.1 3.0/176=81 HA TYR 52 - H LEU 62 far 0 100 0 - 5.9-6.7 HD2 PRO 58 - H LEU 62 far 0 96 0 - 6.5-7.1 HA GLN 64 - H LEU 62 far 0 89 0 - 6.8-7.1 HA GLU 85 - H LEU 62 far 0 57 0 - 9.6-12.1 Violated in 20 structures by 0.82 A. Peak 877 from n15no.peaks (3.97, 8.12, 116.72 ppm; 3.62 A): 1 out of 3 assignments used, quality = 0.96: HA GLN 59 + H LEU 62 OK 96 97 100 99 3.3-3.9 2215=69, 3.6/175=41...(12) HA PHE 92 - H LEU 62 far 0 68 0 - 5.8-7.0 HA PRO 112 - H LEU 62 far 0 95 0 - 6.4-7.8 Violated in 12 structures by 0.07 A. Peak 878 from n15no.peaks (3.79, 8.12, 116.72 ppm; 3.45 A): 1 out of 6 assignments used, quality = 0.93: HA LEU 62 + H LEU 62 OK 93 93 100 100 2.8-2.9 2.9=100 HD3 PRO 58 - H LEU 62 far 0 83 0 - 6.3-6.7 HA GLU 113 - H LEU 62 far 0 100 0 - 6.4-8.1 HA ARG 66 - H LEU 62 far 0 100 0 - 8.1-9.3 HD3 PRO 112 - H LEU 62 far 0 97 0 - 8.9-10.2 HD2 PRO 97 - H LEU 62 far 0 76 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 879 from n15no.peaks (2.72, 8.12, 116.72 ppm; 5.35 A): 1 out of 2 assignments used, quality = 0.89: HG2 GLN 64 + H LEU 62 OK 89 100 95 94 4.2-6.6 2329/3.6=75, 895/176=74 HB3 ASP 120 - H LEU 62 far 0 100 0 - 8.3-10.4 Violated in 1 structures by 0.06 A. Peak 880 from n15no.peaks (2.46, 8.12, 116.72 ppm; 4.45 A): 0 out of 3 assignments used, quality = 0.00: HG3 GLN 64 - H LEU 62 far 4 71 5 - 4.8-7.3 HG3 GLN 59 - H LEU 62 far 0 99 0 - 5.9-7.3 HG2 GLU 113 - H LEU 62 far 0 99 0 - 8.0-11.2 Violated in 20 structures by 1.17 A. Peak 881 from n15no.peaks (2.12, 8.12, 116.72 ppm; 4.02 A): 2 out of 6 assignments used, quality = 0.90: QB GLN 59 + H LEU 62 OK 76 99 78 100 4.6-5.1 2.5/877=73, 897/176=57...(9) HB2 GLU 60 + H LEU 62 OK 57 98 60 97 4.8-5.8 891/177=67, 2250/175=53...(8) HB2 PRO 112 - H LEU 62 far 0 85 0 - 5.1-6.5 HB3 GLN 64 - H LEU 62 far 0 73 0 - 5.8-7.5 QB GLU 67 - H LEU 62 far 0 100 0 - 7.6-8.3 QB GLU 85 - H LEU 62 far 0 99 0 - 9.5-13.1 Violated in 20 structures by 0.34 A. Peak 882 from n15no.peaks (1.90, 8.12, 116.72 ppm; 3.10 A): 1 out of 4 assignments used, quality = 0.99: QB ALA 61 + H LEU 62 OK 99 100 100 100 2.5-2.8 1670=86, 2.9/177=49...(17) HB3 PRO 112 - H LEU 62 far 0 97 0 - 6.0-7.4 HG LEU 96 - H LEU 62 far 0 76 0 - 7.5-10.8 HB3 GLU 113 - H LEU 62 far 0 81 0 - 8.4-10.3 Violated in 0 structures by 0.00 A. Peak 883 from n15no.peaks (1.76, 8.12, 116.72 ppm; 3.17 A): 1 out of 5 assignments used, quality = 0.98: HB2 LEU 62 + H LEU 62 OK 98 99 100 99 2.1-2.3 1.8/885=66, 3.0/884=50...(14) QB LEU 84 - H LEU 62 far 0 100 0 - 9.2-10.8 QD LYS 80 - H LEU 62 far 0 87 0 - 9.3-16.4 HG LEU 89 - H LEU 62 far 0 63 0 - 9.9-12.5 HG3 ARG 123 - H LEU 62 far 0 99 0 - 10.0-11.9 Violated in 0 structures by 0.00 A. Peak 884 from n15no.peaks (1.39, 8.12, 116.72 ppm; 3.15 A): 1 out of 2 assignments used, quality = 0.82: HG LEU 62 + H LEU 62 OK 82 100 83 100 2.6-4.5 2300=50, 2.1/888=49...(17) QB ALA 115 - H LEU 62 far 0 95 0 - 6.6-7.8 Violated in 1 structures by 0.07 A. Peak 885 from n15no.peaks (1.33, 8.12, 116.72 ppm; 3.28 A): 1 out of 3 assignments used, quality = 0.90: HB3 LEU 62 + H LEU 62 OK 90 90 100 100 2.1-3.6 1.8/883=73, 4.0=54...(14) HB3 LEU 65 - H LEU 62 far 0 85 0 - 4.4-7.4 HB3 LEU 89 - H LEU 62 far 0 100 0 - 9.3-12.0 Violated in 19 structures by 0.24 A. Peak 886 from n15no.peaks (0.91, 8.12, 116.72 ppm; 4.76 A): 0 out of 6 assignments used, quality = 0.00: QG1 VAL 88 - H LEU 62 far 15 98 15 - 5.1-6.8 HB3 LEU 96 - H LEU 62 far 0 100 0 - 7.9-11.3 QG2 ILE 100 - H LEU 62 far 0 90 0 - 8.8-10.5 QD1 LEU 93 - H LEU 62 far 0 85 0 - 9.0-11.6 QD2 LEU 118 - H LEU 62 far 0 100 0 - 9.4-11.1 QD1 LEU 118 - H LEU 62 far 0 90 0 - 9.5-10.9 Violated in 20 structures by 1.29 A. Peak 887 from n15no.peaks (0.76, 8.12, 116.72 ppm; 4.60 A): 1 out of 3 assignments used, quality = 0.96: QD1 LEU 65 + H LEU 62 OK 96 96 100 100 3.7-4.2 2368/2.9=74, 1598/882=71...(17) QD2 LEU 89 - H LEU 62 far 0 63 0 - 7.0-10.2 QD1 LEU 87 - H LEU 62 far 0 68 0 - 8.7-13.1 Violated in 0 structures by 0.00 A. Peak 888 from n15no.peaks (0.29, 8.12, 116.72 ppm; 3.73 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 62 + H LEU 62 OK 100 100 100 100 3.0-4.2 2313=83, 2.1/884=81...(21) Violated in 19 structures by 0.30 A. Peak 889 from n15no.peaks (0.49, 8.12, 116.72 ppm; 3.84 A): 1 out of 1 assignment used, quality = 0.98: QD1 LEU 62 + H LEU 62 OK 98 98 100 100 2.1-4.3 2.1/884=84, 2.1/888=72...(18) Violated in 1 structures by 0.02 A. Peak 890 from n15no.peaks (2.38, 7.79, 121.29 ppm; 4.05 A): 2 out of 3 assignments used, quality = 0.90: HG2 GLU 60 + H ALA 61 OK 73 73 100 99 3.4-4.7 3.0/891=70, 3.0/2252=48...(9) HG3 GLU 60 + H ALA 61 OK 62 63 100 99 3.0-3.9 3.0/891=70, 860/172=65...(8) HB2 PRO 58 - H ALA 61 far 0 97 0 - 5.2-5.8 Violated in 0 structures by 0.00 A. Peak 891 from n15no.peaks (2.12, 7.79, 121.29 ppm; 3.44 A): 1 out of 5 assignments used, quality = 0.98: HB2 GLU 60 + H ALA 61 OK 98 100 100 98 2.4-4.0 2249=53, 1.8/2252=48...(11) QB GLN 59 - H ALA 61 far 0 95 0 - 4.4-4.7 HB3 GLN 64 - H ALA 61 far 0 87 0 - 6.5-7.8 HB2 PRO 112 - H ALA 61 far 0 71 0 - 7.7-9.1 QB GLU 67 - H ALA 61 far 0 100 0 - 8.8-9.5 Violated in 1 structures by 0.03 A. Peak 892 from n15no.peaks (1.90, 7.79, 121.29 ppm; 2.95 A): 1 out of 3 assignments used, quality = 1.00: QB ALA 61 + H ALA 61 OK 100 100 100 100 2.0-2.2 2.9=100 HG LEU 96 - H ALA 61 far 0 76 0 - 8.1-11.0 HB3 PRO 112 - H ALA 61 far 0 97 0 - 8.6-9.8 Violated in 0 structures by 0.00 A. Peak 893 from n15no.peaks (1.43, 7.79, 121.29 ppm; 3.96 A): 0 out of 2 assignments used, quality = 0.00: QB ALA 55 - H ALA 61 far 0 100 0 - 7.2-8.0 QB ALA 115 - H ALA 61 far 0 63 0 - 8.3-9.2 Violated in 20 structures by 3.38 A. Peak 894 from n15no.peaks (1.30, 7.79, 121.29 ppm; 3.85 A): 1 out of 3 assignments used, quality = 0.93: QG2 THR 56 + H ALA 61 OK 93 95 100 99 2.1-3.6 1600/2.9=64, 2465/891=52...(10) HB3 LEU 62 - H ALA 61 far 4 87 5 - 4.6-6.3 HG3 GLN 91 - H ALA 61 far 0 89 0 - 8.8-11.8 Violated in 0 structures by 0.00 A. Peak 895 from n15no.peaks (2.72, 7.73, 121.10 ppm; 4.90 A): 1 out of 2 assignments used, quality = 0.99: HG2 GLN 64 + H ALA 63 OK 99 100 100 99 3.7-5.1 907/180=86, 2326/900=83...(4) HB3 ASP 120 - H ALA 63 far 0 100 0 - 9.5-12.0 Violated in 1 structures by 0.01 A. Peak 896 from n15no.peaks (2.45, 7.73, 121.10 ppm; 4.49 A): 0 out of 2 assignments used, quality = 0.00: HG3 GLN 59 - H ALA 63 far 0 100 0 - 6.5-7.4 HG2 GLU 113 - H ALA 63 far 0 92 0 - 7.2-11.3 Violated in 20 structures by 2.33 A. Peak 897 from n15no.peaks (2.12, 7.73, 121.10 ppm; 4.06 A): 1 out of 6 assignments used, quality = 0.84: QB GLN 59 + H ALA 63 OK 84 99 100 85 4.5-4.8 2.5/2216=51, 2214/176=42...(5) HB2 PRO 112 - H ALA 63 far 0 85 0 - 5.0-6.9 HB2 GLU 60 - H ALA 63 far 0 98 0 - 5.2-5.6 HB3 GLN 64 - H ALA 63 far 0 73 0 - 5.3-6.4 QB GLU 67 - H ALA 63 far 0 100 0 - 5.9-6.5 QB GLU 85 - H ALA 63 far 0 99 0 - 9.5-13.1 Violated in 20 structures by 0.67 A. Peak 899 from n15no.peaks (1.76, 7.73, 121.10 ppm; 3.45 A): 1 out of 3 assignments used, quality = 0.98: HB2 LEU 62 + H ALA 63 OK 98 99 100 99 2.8-3.7 1.8/901=68, 1878=57...(7) QD LYS 80 - H ALA 63 far 0 87 0 - 8.2-15.3 QB LEU 84 - H ALA 63 far 0 100 0 - 8.6-10.1 Violated in 2 structures by 0.02 A. Peak 900 from n15no.peaks (1.56, 7.73, 121.10 ppm; 2.72 A): 1 out of 2 assignments used, quality = 0.88: QB ALA 63 + H ALA 63 OK 88 95 100 93 2.0-2.1 2.9=80, 911/180=34...(6) QG ARG 66 - H ALA 63 far 0 60 0 - 4.1-5.7 Violated in 0 structures by 0.00 A. Peak 901 from n15no.peaks (1.32, 7.73, 121.10 ppm; 3.57 A): 1 out of 3 assignments used, quality = 0.97: HB3 LEU 62 + H ALA 63 OK 97 98 100 99 2.7-3.8 1.8/899=76, 885/176=56...(7) HB3 LEU 65 - H ALA 63 far 0 68 0 - 4.6-7.2 HB3 LEU 89 - H ALA 63 far 0 97 0 - 9.8-12.9 Violated in 11 structures by 0.06 A. Peak 902 from n15no.peaks (1.32, 7.68, 121.10 ppm; 4.70 A): 0 out of 0 assignments used, quality = 0.00: Peak 904 from n15no.peaks (0.29, 7.73, 121.10 ppm; 4.45 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 62 + H ALA 63 OK 99 99 100 100 3.5-4.9 2311=80, 3.1/899=78...(11) Violated in 19 structures by 0.36 A. Peak 905 from n15no.peaks (0.49, 7.73, 121.10 ppm; 4.44 A): 1 out of 1 assignment used, quality = 0.98: QD1 LEU 62 + H ALA 63 OK 98 98 100 100 3.4-4.7 8311=98, 3.1/899=78...(9) Violated in 18 structures by 0.14 A. Peak 906 from n15no.peaks (0.74, 7.73, 121.10 ppm; 4.95 A): 1 out of 3 assignments used, quality = 0.88: QD1 LEU 65 + H ALA 63 OK 88 90 100 98 3.9-5.1 2368/3.6=69, 2361/904=59...(7) QD2 LEU 89 - H ALA 63 far 0 100 0 - 7.7-11.2 QD1 LEU 87 - H ALA 63 far 0 100 0 - 8.3-12.8 Violated in 4 structures by 0.02 A. Peak 907 from n15no.peaks (2.72, 8.13, 118.48 ppm; 3.45 A): 1 out of 2 assignments used, quality = 1.00: HG2 GLN 64 + H GLN 64 OK 100 100 100 100 1.8-2.7 2339=99, 1.8/908=70...(15) HG2 GLN 71 - H GLN 64 far 0 89 0 - 9.5-10.7 Violated in 0 structures by 0.00 A. Peak 908 from n15no.peaks (2.48, 8.13, 118.48 ppm; 3.51 A): 1 out of 5 assignments used, quality = 1.00: HG3 GLN 64 + H GLN 64 OK 100 100 100 100 2.8-3.8 2351=92, 1.8/907=74...(13) HG2 GLN 59 - H GLN 64 far 0 71 0 - 8.5-9.9 HG3 GLN 59 - H GLN 64 far 0 63 0 - 9.1-10.0 HG2 GLU 113 - H GLN 64 far 0 96 0 - 9.2-13.2 HG3 GLN 71 - H GLN 64 far 0 63 0 - 10.0-11.6 Violated in 2 structures by 0.02 A. Peak 909 from n15no.peaks (2.29, 8.13, 118.48 ppm; 3.19 A): 1 out of 2 assignments used, quality = 1.00: HB2 GLN 64 + H GLN 64 OK 100 100 100 100 2.5-3.6 3.6=70, 1.8/910=69...(13) HG2 PRO 58 - H GLN 64 far 0 71 0 - 9.9-11.3 Violated in 1 structures by 0.02 A. Peak 910 from n15no.peaks (2.14, 8.13, 118.48 ppm; 3.23 A): 1 out of 6 assignments used, quality = 1.00: HB3 GLN 64 + H GLN 64 OK 100 100 100 100 2.8-3.6 3.6=72, 1.8/909=71...(13) QB GLU 67 - H GLN 64 far 0 92 0 - 4.2-4.8 HB2 GLU 60 - H GLN 64 far 0 97 0 - 5.5-6.7 HB2 LEU 68 - H GLN 64 far 0 68 0 - 5.8-8.5 QB GLN 59 - H GLN 64 far 0 65 0 - 6.6-7.1 QG GLU 53 - H GLN 64 far 0 90 0 - 7.9-8.9 Violated in 19 structures by 0.33 A. Peak 911 from n15no.peaks (1.56, 8.13, 118.48 ppm; 3.09 A): 1 out of 3 assignments used, quality = 0.99: QB ALA 63 + H GLN 64 OK 99 99 100 100 2.5-3.0 1697=98, 900/180=49...(9) HG3 ARG 70 - H GLN 64 far 0 63 0 - 9.1-12.5 QG ARG 108 - H GLN 364 far 0 63 0 - 9.9-41.0 Violated in 0 structures by 0.00 A. Peak 912 from n15no.peaks (2.73, 7.65, 110.83 ppm; 3.37 A): 1 out of 1 assignment used, quality = 0.98: HG2 GLN 64 + HE21 GLN 64 OK 98 100 100 98 2.2-3.5 3.5=89, 2339/188=31...(7) Violated in 4 structures by 0.04 A. Peak 913 from n15no.peaks (2.47, 7.65, 110.83 ppm; 3.65 A): 1 out of 2 assignments used, quality = 0.97: HG3 GLN 64 + HE21 GLN 64 OK 97 97 100 100 2.5-3.7 3.5=100 HG3 GLN 59 - HE21 GLN 64 far 0 78 0 - 8.7-10.2 Violated in 2 structures by 0.00 A. Peak 914 from n15no.peaks (2.37, 7.65, 110.83 ppm; 3.61 A): 1 out of 3 assignments used, quality = 0.85: HG3 GLU 60 + HE21 GLN 64 OK 85 93 93 99 1.9-4.7 923/1.7=66, 1.8/2242=61...(9) HG2 GLU 67 - HE21 GLN 64 far 0 99 0 - 6.6-8.7 HB2 PRO 58 - HE21 GLN 64 far 0 71 0 - 9.4-10.6 Violated in 2 structures by 0.27 A. Peak 915 from n15no.peaks (2.14, 7.65, 110.83 ppm; 4.05 A): 2 out of 6 assignments used, quality = 1.00: HB3 GLN 64 + HE21 GLN 64 OK 95 100 95 100 3.3-5.2 2335/3.5=72, 3.0/912=71...(7) HB2 GLU 60 + HE21 GLN 64 OK 94 97 98 100 2.7-4.8 1.8/916=70, 3.0/914=67...(9) QG GLU 53 - HE21 GLN 64 far 0 90 0 - 5.2-7.2 QB GLU 67 - HE21 GLN 64 far 0 92 0 - 5.9-7.3 QB GLN 59 - HE21 GLN 64 far 0 65 0 - 6.2-7.2 HB2 LEU 68 - HE21 GLN 64 far 0 68 0 - 8.0-11.0 Violated in 4 structures by 0.04 A. Peak 916 from n15no.peaks (2.01, 7.65, 110.83 ppm; 4.27 A): 1 out of 1 assignment used, quality = 0.97: HB3 GLU 60 + HE21 GLN 64 OK 97 100 98 100 1.9-4.9 3.0/914=73, 3.0/2242=65...(9) Violated in 17 structures by 0.35 A. Peak 917 from n15no.peaks (1.55, 7.65, 110.83 ppm; 4.77 A): 1 out of 2 assignments used, quality = 0.99: QB ALA 63 + HE21 GLN 64 OK 99 100 100 99 2.6-4.0 926/1.7=78, 1697/188=69...(5) QG ARG 108 - HE21 GLN 364 far 0 81 0 - 7.5-41.8 Violated in 0 structures by 0.00 A. Peak 918 from n15no.peaks (1.44, 7.65, 110.83 ppm; 5.02 A): 0 out of 1 assignment used, quality = 0.00: QB ALA 55 - HE21 GLN 64 far 0 99 0 - 7.7-9.6 Violated in 20 structures by 4.18 A. Peak 919 from n15no.peaks (1.28, 7.65, 110.83 ppm; 4.51 A): 1 out of 1 assignment used, quality = 0.95: QG2 THR 56 + HE21 GLN 64 OK 95 100 95 100 2.7-5.0 1770/1.7=81, 1772=76...(8) Violated in 7 structures by 0.18 A. Peak 920 from n15no.peaks (1.02, 7.65, 110.83 ppm; 5.08 A): 0 out of 1 assignment used, quality = 0.00: QD1 LEU 68 - HE21 GLN 64 far 4 73 5 - 5.8-7.7 Violated in 20 structures by 1.55 A. Peak 921 from n15no.peaks (2.73, 6.87, 110.81 ppm; 3.68 A): 1 out of 1 assignment used, quality = 1.00: HG2 GLN 64 + HE22 GLN 64 OK 100 100 100 100 2.2-3.7 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 2 assignments used, quality = 0.97: HG3 GLN 64 + HE22 GLN 64 OK 97 97 100 100 2.6-3.8 3.5=100 HG3 GLN 59 - HE22 GLN 64 far 0 78 0 - 9.4-10.4 Violated in 0 structures by 0.00 A. Peak 923 from n15no.peaks (2.38, 6.87, 110.81 ppm; 3.84 A): 1 out of 3 assignments used, quality = 0.74: HG3 GLU 60 + HE22 GLN 64 OK 74 81 93 99 1.9-5.8 914/1.7=79, ~2242=48...(9) HG2 GLU 67 - HE22 GLN 64 far 0 100 0 - 6.1-8.2 HB2 PRO 58 - HE22 GLN 64 far 0 87 0 - 9.7-11.8 Violated in 7 structures by 0.34 A. Peak 924 from n15no.peaks (2.14, 6.87, 110.81 ppm; 4.35 A): 2 out of 6 assignments used, quality = 0.96: HB3 GLN 64 + HE22 GLN 64 OK 95 100 95 100 4.3-5.4 4.6=85, 2335/3.5=80...(7) HB2 GLU 60 + HE22 GLN 64 OK 27 97 28 100 3.4-5.8 1.8/925=75, 3.0/923=71...(8) QG GLU 53 - HE22 GLN 64 far 0 90 0 - 5.5-8.6 QB GLU 67 - HE22 GLN 64 far 0 92 0 - 5.7-6.9 QB GLN 59 - HE22 GLN 64 far 0 65 0 - 6.6-7.8 HB2 LEU 68 - HE22 GLN 64 far 0 68 0 - 8.2-10.7 Violated in 16 structures by 0.09 A. Peak 925 from n15no.peaks (2.03, 6.87, 110.81 ppm; 4.44 A): 1 out of 2 assignments used, quality = 0.53: HB3 GLU 60 + HE22 GLN 64 OK 53 76 70 100 2.9-5.6 3.0/923=73, ~914=52...(9) HG LEU 68 - HE22 GLN 64 far 0 96 0 - 7.5-10.1 Violated in 19 structures by 0.59 A. Peak 926 from n15no.peaks (1.55, 6.87, 110.81 ppm; 4.82 A): 1 out of 2 assignments used, quality = 0.99: QB ALA 63 + HE22 GLN 64 OK 99 100 100 99 2.3-3.8 917/1.7=81, 2326/3.5=65...(5) QG ARG 108 - HE22 GLN 364 far 0 81 0 - 8.3-40.4 Violated in 0 structures by 0.00 A. Peak 927 from n15no.peaks (1.45, 6.87, 110.81 ppm; 4.99 A): 0 out of 1 assignment used, quality = 0.00: QB ALA 55 - HE22 GLN 64 far 0 95 0 - 8.1-10.7 Violated in 20 structures by 4.91 A. Peak 928 from n15no.peaks (1.28, 6.87, 110.81 ppm; 4.48 A): 1 out of 1 assignment used, quality = 0.40: QG2 THR 56 + HE22 GLN 64 OK 40 100 40 100 3.7-6.2 1770=99, 1772/1.7=94...(6) Violated in 17 structures by 0.88 A. Peak 929 from n15no.peaks (1.03, 6.87, 110.81 ppm; 5.27 A): 0 out of 1 assignment used, quality = 0.00: QD1 LEU 68 - HE22 GLN 64 far 4 89 5 - 6.0-7.7 Violated in 20 structures by 1.61 A. Peak 930 from n15no.peaks (1.95, 8.63, 120.45 ppm; 3.44 A): 1 out of 3 assignments used, quality = 0.99: HB2 LEU 65 + H LEU 65 OK 99 99 100 100 2.2-3.6 3.9=69, 1.8/933=64...(14) QB ARG 70 - H LEU 65 far 0 68 0 - 7.7-8.5 QB ARG 46 - H LEU 65 far 0 63 0 - 8.3-10.4 Violated in 12 structures by 0.08 A. Peak 931 from n15no.peaks (2.29, 8.63, 120.45 ppm; 3.62 A): 1 out of 3 assignments used, quality = 0.97: HB2 GLN 64 + H LEU 65 OK 97 97 100 99 2.3-3.8 1.8/2348=74, 2344=67...(6) HB VAL 88 - H LEU 65 far 1 57 3 - 4.5-8.7 HB2 LEU 89 - H LEU 65 far 0 65 0 - 9.4-11.9 Violated in 1 structures by 0.01 A. Peak 932 from n15no.peaks (2.14, 8.63, 120.45 ppm; 3.62 A): 1 out of 7 assignments used, quality = 1.00: HB3 GLN 64 + H LEU 65 OK 100 100 100 100 2.2-3.9 2348=100, 1.8/931=73...(6) QB GLU 67 - H LEU 65 poor 18 78 23 - 4.4-5.0 HB2 LEU 68 - H LEU 65 far 4 85 5 - 4.4-6.7 HB2 GLU 60 - H LEU 65 far 0 87 0 - 7.3-9.0 QG GLU 53 - H LEU 65 far 0 98 0 - 8.2-9.7 QB GLN 71 - H LEU 65 far 0 100 0 - 9.1-10.7 QB GLU 85 - H LEU 65 far 0 81 0 - 9.7-12.0 Violated in 18 structures by 0.20 A. Peak 933 from n15no.peaks (1.35, 8.63, 120.45 ppm; 3.72 A): 1 out of 2 assignments used, quality = 1.00: HB3 LEU 65 + H LEU 65 OK 100 100 100 100 2.2-3.6 3.9=87, 1.8/930=81...(16) HB3 LEU 89 - H LEU 65 far 0 87 0 - 9.6-11.9 Violated in 0 structures by 0.00 A. Peak 934 from n15no.peaks (1.55, 8.63, 120.45 ppm; 4.10 A): 1 out of 2 assignments used, quality = 0.94: QB ALA 63 + H LEU 65 OK 94 100 95 99 4.4-5.0 1698=81, 1697/201=73...(6) HG3 ARG 70 - H LEU 65 far 0 81 0 - 8.5-11.4 Violated in 20 structures by 0.69 A. Peak 935 from n15no.peaks (0.97, 8.63, 120.45 ppm; 3.51 A): 1 out of 4 assignments used, quality = 1.00: HG LEU 65 + H LEU 65 OK 100 100 100 100 2.0-4.3 2.1/936=59, 2.1/937=56...(15) QD2 LEU 68 - H LEU 65 poor 16 99 23 71 3.4-6.0 ~2485=27, ~2378=27...(7) QD2 LEU 87 - H LEU 65 far 0 73 0 - 7.4-10.8 QG2 VAL 119 - H LEU 65 far 0 99 0 - 9.3-10.4 Violated in 11 structures by 0.32 A. Peak 936 from n15no.peaks (0.76, 8.63, 120.45 ppm; 3.81 A): 1 out of 4 assignments used, quality = 1.00: QD1 LEU 65 + H LEU 65 OK 100 100 100 100 1.7-3.6 2400=80, 2.1/937=67...(15) QD1 LEU 87 - H LEU 65 far 0 85 0 - 5.5-10.3 QD2 LEU 89 - H LEU 65 far 0 81 0 - 7.5-10.2 QD1 LEU 84 - H LEU 65 far 0 85 0 - 8.5-9.3 Violated in 0 structures by 0.00 A. Peak 937 from n15no.peaks (0.59, 8.63, 120.45 ppm; 3.93 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 65 + H LEU 65 OK 100 100 100 100 2.0-4.0 2408=80, 2.1/936=74...(15) Violated in 4 structures by 0.01 A. Peak 938 from n15no.peaks (0.28, 8.63, 120.45 ppm; 5.06 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 62 + H LEU 65 OK 99 99 100 100 4.3-5.2 2315=94, 779/203=76...(9) QD1 LEU 73 - H LEU 65 far 0 100 0 - 8.1-11.3 Violated in 2 structures by 0.01 A. Peak 939 from n15no.peaks (2.71, 8.63, 120.45 ppm; 4.44 A): 1 out of 3 assignments used, quality = 0.90: HG2 GLN 64 + H LEU 65 OK 90 90 100 100 2.1-4.5 2340=82, 1.8/2352=82...(9) HG2 GLN 71 - H LEU 65 far 0 100 0 - 8.6-9.8 HA ARG 44 - H LEU 65 far 0 76 0 - 8.9-11.3 Violated in 1 structures by 0.00 A. Peak 940 from n15no.peaks (3.07, 8.68, 119.18 ppm; 4.07 A): 1 out of 3 assignments used, quality = 0.87: HD2 ARG 66 + H ARG 66 OK 87 87 100 100 3.2-4.4 3.2/941=77, 2.5/942=75...(13) HB3 PHE 92 - H ARG 66 far 2 83 3 - 4.8-9.3 HE2 LYS 80 - H ARG 66 far 0 97 0 - 9.0-14.3 Violated in 8 structures by 0.07 A. Peak 941 from n15no.peaks (1.87, 8.68, 119.18 ppm; 2.94 A): 1 out of 3 assignments used, quality = 0.96: QB ARG 66 + H ARG 66 OK 96 98 100 98 2.0-2.7 3.3=69, 2.1/942=45...(13) QB ALA 61 - H ARG 66 far 0 76 0 - 6.0-7.2 HB2 LYS 80 - H ARG 66 far 0 100 0 - 6.2-10.7 Violated in 0 structures by 0.00 A. Peak 942 from n15no.peaks (1.58, 8.68, 119.18 ppm; 3.60 A): 1 out of 4 assignments used, quality = 0.99: QG ARG 66 + H ARG 66 OK 99 99 100 100 1.7-3.3 2.1/941=84, 4.3=60...(14) QB ALA 95 - H ARG 66 far 0 60 0 - 8.0-9.2 QB ALA 43 - H ARG 66 far 0 68 0 - 8.7-10.9 Violated in 0 structures by 0.00 A. Peak 943 from n15no.peaks (1.35, 8.68, 119.18 ppm; 3.90 A): 1 out of 4 assignments used, quality = 1.00: HB3 LEU 65 + H ARG 66 OK 100 100 100 100 2.1-3.0 4.2=78, 3.1/946=52...(13) HB3 LEU 89 - H ARG 66 far 0 87 0 - 7.4-10.8 HB3 LEU 86 - H ARG 66 far 0 95 0 - 9.9-12.9 Violated in 0 structures by 0.00 A. Peak 944 from n15no.peaks (1.11, 8.68, 119.18 ppm; 3.86 A): 1 out of 2 assignments used, quality = 1.00: QG2 VAL 88 + H ARG 66 OK 100 100 100 100 2.4-3.9 3162=80, 2.1/945=69...(17) Violated in 1 structures by 0.01 A. Peak 945 from n15no.peaks (0.91, 8.68, 119.18 ppm; 3.88 A): 1 out of 4 assignments used, quality = 0.98: QG1 VAL 88 + H ARG 66 OK 98 98 100 100 2.1-4.4 2767=83, 2.1/944=71...(23) QD2 LEU 86 - H ARG 66 far 0 68 0 - 8.0-11.0 QD1 LEU 93 - H ARG 66 far 0 85 0 - 9.7-12.0 Violated in 6 structures by 0.10 A. Peak 946 from n15no.peaks (0.76, 8.68, 119.18 ppm; 4.17 A): 1 out of 5 assignments used, quality = 1.00: QD1 LEU 65 + H ARG 66 OK 100 100 100 100 3.3-4.2 8287/3.6=64, 3.1/943=64...(16) QD1 LEU 87 - H ARG 66 far 4 85 5 - 4.0-8.7 QD1 LEU 84 - H ARG 66 far 0 85 0 - 6.2-7.2 QD2 LEU 89 - H ARG 66 far 0 81 0 - 6.6-9.3 Violated in 3 structures by 0.00 A. Peak 947 from n15no.peaks (0.60, 8.68, 119.18 ppm; 4.67 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 65 + H ARG 66 OK 100 100 100 100 4.2-4.6 2.1/946=85, 5.0=82...(13) HG2 ARG 44 - H ARG 66 far 0 100 0 - 9.8-14.5 Violated in 0 structures by 0.00 A. Peak 948 from n15no.peaks (0.27, 8.68, 119.18 ppm; 5.00 A): 1 out of 4 assignments used, quality = 0.93: QD2 LEU 62 + H ARG 66 OK 93 93 100 100 3.5-4.6 8196/2767=79...(13) QD1 LEU 73 - H ARG 66 far 0 98 0 - 6.5-9.6 HB3 ARG 44 - H ARG 66 far 0 76 0 - 9.9-13.3 Violated in 0 structures by 0.00 A. Peak 949 from n15no.peaks (3.11, 7.39, 119.79 ppm; 4.71 A): 1 out of 4 assignments used, quality = 0.88: HD2 ARG 66 + H GLU 67 OK 88 89 100 100 3.7-4.9 3.2/952=85, 1.8/2434=60...(10) HA CYS 69 - H GLU 67 far 0 97 0 - 6.5-6.9 HB2 PHE 92 - H GLU 67 far 0 100 0 - 8.7-11.0 HE2 LYS 80 - H GLU 67 far 0 71 0 - 8.8-13.9 Violated in 13 structures by 0.06 A. Peak 950 from n15no.peaks (2.38, 7.39, 119.79 ppm; 3.67 A): 1 out of 3 assignments used, quality = 1.00: HG2 GLU 67 + H GLU 67 OK 100 100 100 100 3.2-4.1 2.5/951=78, 2472=74...(10) HG2 GLU 85 - H GLU 67 far 0 92 0 - 8.8-13.7 HG3 GLU 60 - H GLU 67 far 0 81 0 - 9.4-11.8 Violated in 8 structures by 0.12 A. Peak 951 from n15no.peaks (2.12, 7.39, 119.79 ppm; 2.90 A): 1 out of 6 assignments used, quality = 0.98: QB GLU 67 + H GLU 67 OK 98 100 100 98 2.1-2.2 2479=76, 2.5/950=39...(13) HB3 GLN 64 - H GLU 67 far 0 87 0 - 5.0-5.3 HB2 PRO 112 - H GLU 67 far 0 71 0 - 6.0-8.4 QB GLN 71 - H GLU 67 far 0 87 0 - 6.9-8.2 QB GLU 85 - H GLU 67 far 0 100 0 - 9.1-11.6 QB GLN 59 - H GLU 67 far 0 95 0 - 9.5-10.2 Violated in 0 structures by 0.00 A. Peak 952 from n15no.peaks (1.87, 7.39, 119.79 ppm; 3.33 A): 1 out of 3 assignments used, quality = 0.93: QB ARG 66 + H GLU 67 OK 93 98 100 95 3.3-3.6 3.9=60, 941/210=51...(10) HB2 LYS 80 - H GLU 67 far 0 100 0 - 6.7-11.2 QB ALA 61 - H GLU 67 far 0 76 0 - 7.5-8.4 Violated in 19 structures by 0.22 A. Peak 953 from n15no.peaks (1.58, 7.39, 119.79 ppm; 4.11 A): 1 out of 4 assignments used, quality = 0.92: QG ARG 66 + H GLU 67 OK 92 92 100 100 2.2-2.6 4.0=100 QB ALA 63 - H GLU 67 far 10 65 15 - 4.9-5.3 QG ARG 74 - H GLU 67 far 0 97 0 - 9.0-10.9 Violated in 0 structures by 0.00 A. Peak 954 from n15no.peaks (1.36, 7.39, 119.79 ppm; 4.89 A): 1 out of 3 assignments used, quality = 0.97: HB3 LEU 65 + H GLU 67 OK 97 98 100 99 4.4-4.9 943/210=75, 3.1/957=60...(8) HB3 LEU 89 - H GLU 67 far 0 71 0 - 9.8-13.4 Violated in 1 structures by 0.00 A. Peak 955 from n15no.peaks (1.08, 7.39, 119.79 ppm; 4.45 A): 0 out of 1 assignment used, quality = 0.00: Violated in 20 structures by 5.08 A. Peak 956 from n15no.peaks (0.98, 7.39, 119.79 ppm; 4.55 A): 1 out of 4 assignments used, quality = 0.80: QD2 LEU 68 + H GLU 67 OK 80 92 88 99 3.5-5.8 970/963=65, 2457/950=50...(10) HG LEU 65 - H GLU 67 far 2 99 3 - 4.9-6.7 QD2 LEU 87 - H GLU 67 far 0 89 0 - 6.6-10.0 Violated in 13 structures by 0.37 A. Peak 957 from n15no.peaks (0.76, 7.39, 119.79 ppm; 5.20 A): 1 out of 5 assignments used, quality = 0.96: QD1 LEU 65 + H GLU 67 OK 96 100 98 99 4.9-6.1 946/210=79, 3.1/954=72...(8) QD1 LEU 87 - H GLU 67 far 6 85 8 - 5.0-9.3 QD1 LEU 84 - H GLU 67 far 0 85 0 - 6.2-7.2 QD2 LEU 89 - H GLU 67 far 0 81 0 - 8.9-11.5 Violated in 17 structures by 0.51 A. Peak 959 from n15no.peaks (8.59, 8.51, 119.52 ppm; 3.38 A): 1 out of 3 assignments used, quality = 0.94: H CYS 69 + H LEU 68 OK 94 100 100 94 2.4-2.8 4.6=39, 2535/970=35...(11) H GLU 60 - H ALA 116 far 0 62 0 - 8.6-9.8 H GLN 105 - H ALA 116 far 0 61 0 - 9.4-11.0 Violated in 0 structures by 0.00 A. Peak 961 from n15no.peaks (4.21, 8.51, 119.52 ppm; 3.99 A): 1 out of 6 assignments used, quality = 1.00: HA GLU 67 + H LEU 68 OK 100 100 100 100 3.5-3.6 3.6=100 HA ALA 117 - H ALA 116 far 0 42 0 - 5.0-5.3 HA LEU 118 - H ALA 116 far 0 48 0 - 6.8-7.1 HA2 GLY 57 - H ALA 116 far 0 70 0 - 9.8-10.4 HA GLU 60 - H ALA 116 far 0 69 0 - 9.9-11.4 HA GLU 60 - H LEU 68 far 0 99 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 962 from n15no.peaks (4.08, 8.51, 119.52 ppm; 3.60 A): 2 out of 7 assignments used, quality = 0.99: HA LEU 68 + H LEU 68 OK 96 96 100 100 2.7-2.9 3.0=100 HA GLU 114 + H ALA 116 OK 69 69 100 100 3.8-4.3 3874=96, 3.6/565=53...(8) HA ALA 63 - H LEU 68 far 0 78 0 - 6.6-7.2 HD2 PRO 58 - H ALA 116 far 0 65 0 - 7.7-8.4 HA ALA 63 - H ALA 116 far 0 49 0 - 8.1-10.4 HA GLU 85 - H ALA 116 far 0 70 0 - 8.6-9.7 HA GLU 85 - H LEU 68 far 0 99 0 - 9.7-12.2 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 4 assignments used, quality = 0.98: H GLU 67 + H LEU 68 OK 98 100 100 99 2.2-2.6 217=85, 3.3/973=56...(10) QE PHE 47 - H LEU 68 far 4 73 5 - 4.1-5.6 HZ2 TRP 72 - H LEU 68 far 0 63 0 - 7.7-12.2 HH2 TRP 72 - H LEU 68 far 0 100 0 - 9.5-11.4 Violated in 0 structures by 0.00 A. Peak 964 from n15no.peaks (7.06, 8.51, 119.75 ppm; 4.91 A): 1 out of 1 assignment used, quality = 0.98: QE PHE 92 + H ALA 116 OK 98 98 100 100 2.4-5.0 162/2.9=83, 1688/982=81...(18) Violated in 2 structures by 0.03 A. Peak 965 from n15no.peaks (6.92, 8.51, 119.75 ppm; 4.73 A): 2 out of 5 assignments used, quality = 0.99: HE22 GLN 59 + H ALA 116 OK 96 99 98 100 4.4-5.1 856/2.9=80, ~850=58...(12) QD PHE 92 + H ALA 116 OK 80 100 80 100 4.1-5.7 1687/982=80, 2.2/964=70...(14) HE22 GLN 107 - H ALA 116 far 0 78 0 - 6.9-9.9 H PHE 50 - H LEU 68 far 0 40 0 - 7.9-9.0 QD PHE 92 - H LEU 68 far 0 71 0 - 9.6-10.4 Violated in 0 structures by 0.00 A. Peak 966 from n15no.peaks (3.94, 8.51, 119.75 ppm; 3.38 A): 3 out of 6 assignments used, quality = 1.00: HA ALA 115 + H ALA 116 OK 99 100 100 99 3.4-3.5 3.6=85, 2.1/982=68...(11) HA ALA 116 + H ALA 116 OK 95 95 100 100 2.8-2.9 3.0=100 HA LEU 65 + H LEU 68 OK 22 53 100 42 3.1-3.7 2485/4.5=29, 2387/4.6=9...(4) HA GLN 59 - H ALA 116 far 0 87 0 - 5.4-7.1 HA LEU 89 - H ALA 116 far 0 100 0 - 6.2-7.6 QD PRO 38 - H LEU 68 far 0 67 0 - 8.8-16.1 Violated in 0 structures by 0.00 A. Peak 967 from n15no.peaks (3.09, 8.51, 119.52 ppm; 5.09 A): 1 out of 5 assignments used, quality = 0.74: HA CYS 69 + H LEU 68 OK 74 78 100 95 5.1-5.4 3.0/959=94, 3.6/630=13 HB2 PHE 92 - H ALA 116 far 0 69 0 - 6.0-7.1 HD2 ARG 66 - H LEU 68 far 0 100 0 - 6.0-7.4 HD2 ARG 66 - H ALA 116 far 0 71 0 - 7.5-10.6 HB2 PHE 92 - H LEU 68 far 0 99 0 - 9.8-11.8 Violated in 19 structures by 0.19 A. Peak 970 from n15no.peaks (0.97, 8.51, 119.52 ppm; 3.55 A): 1 out of 6 assignments used, quality = 1.00: QD2 LEU 68 + H LEU 68 OK 100 100 100 100 1.8-4.0 2534=67, 809/3.0=66...(11) QG2 VAL 119 - H ALA 116 poor 15 65 23 - 3.8-6.4 HG LEU 65 - H LEU 68 far 0 99 0 - 5.2-7.1 QD2 LEU 87 - H LEU 68 far 0 60 0 - 6.5-9.5 HG LEU 65 - H ALA 116 far 0 70 0 - 9.4-11.6 Violated in 3 structures by 0.05 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 2.0-4.0 2.1/970=73, 2514=62...(11) Violated in 5 structures by 0.05 A. Peak 972 from n15no.peaks (1.53, 8.51, 119.52 ppm; 3.49 A): 2 out of 9 assignments used, quality = 0.96: HB3 LEU 68 + H LEU 68 OK 89 90 100 98 2.3-3.6 4.0=66, 3.1/970=51...(8) QB ALA 117 + H ALA 116 OK 67 68 100 98 4.0-4.3 1693=76, 1695/533=65...(9) HG3 ARG 70 - H LEU 68 far 0 100 0 - 5.0-7.7 QB ALA 63 - H LEU 68 far 0 87 0 - 6.4-7.0 QB ALA 63 - H ALA 116 far 0 56 0 - 7.8-9.6 HB2 ARG 44 - H LEU 68 far 0 60 0 - 8.1-11.7 HB2 LEU 96 - H ALA 116 far 0 64 0 - 8.6-10.5 QG ARG 108 - H ALA 116 far 0 72 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 973 from n15no.peaks (2.10, 8.51, 119.52 ppm; 3.11 A): 1 out of 11 assignments used, quality = 0.63: QB GLU 67 + H LEU 68 OK 63 73 100 86 2.3-3.3 4.0=46, 3.3/963=38...(7) QB GLU 114 - H ALA 116 far 0 59 0 - 4.3-4.8 HB3 PRO 58 - H ALA 116 far 0 48 0 - 4.4-5.8 HB2 PRO 112 - H ALA 116 far 0 72 0 - 4.7-5.7 HG2 PRO 109 - H ALA 116 far 0 69 0 - 5.2-7.2 HB2 LEU 118 - H ALA 116 far 0 48 0 - 5.8-7.2 QB GLN 59 - H ALA 116 far 0 65 0 - 6.8-8.3 HB2 PRO 112 - H LEU 68 far 0 100 0 - 7.7-10.5 QB GLU 85 - H ALA 116 far 0 44 0 - 8.0-10.3 QB PRO 75 - H LEU 68 far 0 98 0 - 9.3-11.6 QB GLN 105 - H ALA 116 far 0 72 0 - 9.3-12.0 Violated in 9 structures by 0.04 A. Peak 974 from n15no.peaks (1.95, 8.51, 119.52 ppm; 3.78 A): 1 out of 12 assignments used, quality = 0.47: HG LEU 118 + H ALA 116 OK 47 64 100 74 3.9-4.3 3913/565=40, 1293/533=31...(5) HB2 LEU 65 - H LEU 68 far 0 100 0 - 4.9-5.7 HB3 GLU 113 - H ALA 116 far 0 36 0 - 5.4-5.7 HB VAL 104 - H ALA 116 far 0 56 0 - 6.2-7.2 QB ARG 46 - H LEU 68 far 0 76 0 - 6.4-8.8 HB3 GLU 81 - H ALA 116 far 0 69 0 - 7.3-13.4 HB2 ARG 74 - H LEU 68 far 0 68 0 - 8.7-12.2 HB2 LEU 93 - H ALA 116 far 0 58 0 - 9.0-11.9 HB2 LEU 65 - H ALA 116 far 0 72 0 - 9.0-10.8 HG LEU 122 - H ALA 116 far 0 64 0 - 9.2-10.4 QB ARG 123 - H ALA 116 far 0 42 0 - 9.8-10.9 HB3 GLN 101 - H ALA 116 far 0 72 0 - 9.9-13.6 Violated in 20 structures by 0.40 A. Peak 975 from n15no.peaks (3.83, 8.51, 119.75 ppm; 3.82 A): 2 out of 10 assignments used, quality = 0.72: HA GLU 113 + H ALA 116 OK 65 65 100 99 3.5-3.9 1623/2.9=67, 575/533=49...(12) HA ARG 66 + H LEU 68 OK 20 44 58 80 4.0-5.0 4.7/976=40, 3.6/217=38...(4) HD3 PRO 112 - H ALA 116 far 0 85 0 - 6.7-7.3 HA VAL 104 - H ALA 116 far 0 63 0 - 6.9-8.8 HD3 PRO 58 - H ALA 116 far 0 97 0 - 7.9-8.6 HA GLU 81 - H ALA 116 far 0 99 0 - 8.1-12.9 HD3 PRO 112 - H LEU 68 far 0 55 0 - 8.5-11.7 HA ARG 48 - H LEU 68 far 0 68 0 - 8.5-9.5 HA2 GLY 110 - H ALA 116 far 0 99 0 - 8.9-9.3 HA GLU 81 - H LEU 68 far 0 69 0 - 9.5-14.4 Violated in 0 structures by 0.00 A. Peak 976 from n15no.peaks (2.10, 8.51, 119.75 ppm; 3.35 A): 1 out of 11 assignments used, quality = 0.40: QB GLU 67 + H LEU 68 OK 40 46 100 88 2.3-3.3 4.0=58, 3.3/217=31...(7) QB GLU 114 - H ALA 116 far 0 90 0 - 4.3-4.8 HB3 PRO 58 - H ALA 116 far 0 76 0 - 4.4-5.8 HB2 PRO 112 - H ALA 116 far 0 100 0 - 4.7-5.7 HG2 PRO 109 - H ALA 116 far 0 99 0 - 5.2-7.2 HB2 LEU 118 - H ALA 116 far 0 76 0 - 5.8-7.2 QB GLN 59 - H ALA 116 far 0 96 0 - 6.8-8.3 HB2 PRO 112 - H LEU 68 far 0 72 0 - 7.7-10.5 QB GLU 85 - H ALA 116 far 0 71 0 - 8.0-10.3 QB PRO 75 - H LEU 68 far 0 68 0 - 9.3-11.6 QB GLN 105 - H ALA 116 far 0 100 0 - 9.3-12.0 Violated in 0 structures by 0.00 A. Peak 977 from n15no.peaks (0.28, 8.51, 119.75 ppm; 4.76 A): 1 out of 5 assignments used, quality = 1.00: QD2 LEU 62 + H ALA 116 OK 100 100 100 100 3.9-4.5 8208/2.9=88, 2.1/978=82...(17) QD1 LEU 73 - H LEU 68 far 0 72 0 - 6.2-9.4 QD2 LEU 62 - H LEU 68 far 0 71 0 - 7.3-8.0 HB3 ARG 44 - H LEU 68 far 0 62 0 - 8.0-11.2 Violated in 0 structures by 0.00 A. Peak 978 from n15no.peaks (0.49, 8.51, 119.75 ppm; 4.44 A): 1 out of 3 assignments used, quality = 0.96: QD1 LEU 62 + H ALA 116 OK 96 96 100 100 2.4-3.5 1619/2.9=87, 2.1/977=67...(20) QD1 LEU 62 - H LEU 68 far 0 65 0 - 8.6-9.8 Violated in 0 structures by 0.00 A. Peak 979 from n15no.peaks (0.75, 8.51, 119.75 ppm; 4.39 A): 1 out of 6 assignments used, quality = 0.64: QD2 LEU 89 + H ALA 116 OK 64 90 73 97 4.4-6.8 1680/982=81, 1287/565=70...(5) QD1 LEU 87 - H LEU 68 far 2 62 3 - 5.2-9.0 QD1 LEU 65 - H LEU 68 far 0 72 0 - 5.3-6.6 QD1 LEU 84 - H LEU 68 far 0 62 0 - 6.4-7.4 QD1 LEU 65 - H ALA 116 far 0 100 0 - 6.6-8.3 Violated in 20 structures by 0.73 A. Peak 980 from n15no.peaks (0.98, 8.51, 119.75 ppm; 3.87 A): 2 out of 6 assignments used, quality = 0.74: QD2 LEU 68 + H LEU 68 OK 66 66 100 100 1.8-4.0 809/3.0=73, 2534=66...(12) QG2 VAL 119 + H ALA 116 OK 24 100 28 88 3.8-6.4 1759/3.0=56, 3977/964=30...(8) HG LEU 65 - H LEU 68 far 0 72 0 - 5.2-7.1 QD2 LEU 87 - H LEU 68 far 0 51 0 - 6.5-9.5 HG LEU 65 - H ALA 116 far 0 100 0 - 9.4-11.6 Violated in 1 structures by 0.01 A. Peak 981 from n15no.peaks (1.25, 8.51, 119.75 ppm; 2.97 A): 1 out of 4 assignments used, quality = 1.00: QB ALA 116 + H ALA 116 OK 100 100 100 100 2.0-2.1 2.9=100 HG3 GLN 91 - H LEU 68 far 0 38 0 - 7.0-9.7 HB2 LEU 73 - H LEU 68 far 0 70 0 - 8.2-11.4 Violated in 0 structures by 0.00 A. Peak 982 from n15no.peaks (1.40, 8.51, 119.75 ppm; 3.25 A): 1 out of 4 assignments used, quality = 1.00: QB ALA 115 + H ALA 116 OK 100 100 100 100 2.7-3.0 1691=88, 2.9/565=53...(16) HG LEU 62 - H ALA 116 far 5 99 5 - 3.7-6.2 HG LEU 62 - H LEU 68 far 0 69 0 - 8.0-10.6 Violated in 0 structures by 0.00 A. Peak 983 from n15no.peaks (1.52, 8.51, 119.75 ppm; 3.71 A): 2 out of 10 assignments used, quality = 1.00: QB ALA 117 + H ALA 116 OK 100 100 100 100 4.0-4.3 1693=92, 1695/533=73...(10) HB3 LEU 68 + H LEU 68 OK 67 68 100 98 2.3-3.6 4.0=79, 3.1/980=38...(8) HG3 ARG 70 - H LEU 68 far 0 71 0 - 5.0-7.7 QB ALA 63 - H LEU 68 far 0 44 0 - 6.4-7.0 HB3 LYS 80 - H LEU 68 far 0 42 0 - 7.2-13.1 QB ALA 63 - H ALA 116 far 0 71 0 - 7.8-9.6 HB2 ARG 44 - H LEU 68 far 0 49 0 - 8.1-11.7 HB2 LEU 96 - H ALA 116 far 0 83 0 - 8.6-10.5 QG ARG 108 - H ALA 116 far 0 100 0 - 9.8-11.4 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 3 assignments used, quality = 0.94: HB2 CYS 69 + H CYS 69 OK 94 96 100 98 2.1-2.8 1.8/986=73, 2552=70...(9) HD3 ARG 44 - H CYS 69 far 0 85 0 - 6.5-10.1 HB3 PHE 50 - H CYS 69 far 0 71 0 - 7.0-8.6 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 2 assignments used, quality = 0.98: HB3 CYS 69 + H CYS 69 OK 98 99 100 98 3.1-3.6 1.8/984=72, 2545=72...(7) HG2 PRO 112 - H CYS 69 far 0 78 0 - 6.1-9.2 Violated in 8 structures by 0.01 A. Peak 987 from n15no.peaks (2.13, 8.59, 120.69 ppm; 3.75 A): 1 out of 8 assignments used, quality = 0.56: HB2 LEU 68 + H CYS 69 OK 56 57 100 97 2.2-3.3 4.2=71, 3.1/2515=49...(8) QB GLU 67 - H CYS 69 far 5 97 5 - 4.5-5.4 QB GLN 71 - H CYS 69 far 0 99 0 - 4.9-6.1 HB3 GLN 64 - H CYS 69 far 0 99 0 - 6.5-7.6 QG GLU 90 - H CYS 69 far 0 99 0 - 9.2-12.1 HG3 PRO 40 - H CYS 69 far 0 78 0 - 9.5-13.4 QB GLU 85 - H CYS 69 far 0 97 0 - 9.5-11.0 HG3 MET 83 - H CYS 69 far 0 89 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 988 from n15no.peaks (3.14, 7.96, 118.73 ppm; 3.97 A): 2 out of 2 assignments used, quality = 0.78: HA CYS 69 + H ARG 70 OK 68 68 100 100 3.5-3.5 3.6=100 HD3 ARG 70 + H ARG 70 OK 29 78 38 100 4.3-5.4 3.2/989=70, 3.0/2607=54...(15) Violated in 0 structures by 0.00 A. Peak 989 from n15no.peaks (2.00, 7.96, 118.73 ppm; 3.15 A): 1 out of 4 assignments used, quality = 0.89: QB ARG 70 + H ARG 70 OK 89 89 100 100 2.0-2.2 3.2=99, 276/222=36...(15) QG PRO 75 - H ARG 70 far 0 98 0 - 4.3-6.9 QB GLU 76 - H ARG 70 far 0 100 0 - 7.7-10.4 HB2 GLU 81 - H ARG 70 far 0 87 0 - 8.8-13.8 Violated in 0 structures by 0.00 A. Peak 990 from n15no.peaks (0.74, 7.96, 118.73 ppm; 4.03 A): 2 out of 4 assignments used, quality = 0.93: QD1 LEU 84 + H ARG 70 OK 90 100 90 100 3.5-4.6 8321=100, 2996/3.0=74...(13) ?HB3 LEU 73 + H ARG 70 OK 30 95 53 60 4.2-7.1 2556/3.6=20, 209/136=18...(6) QD1 LEU 87 - H ARG 70 poor 14 100 23 62 4.0-7.3 3117/8249=27...(6) QD1 LEU 65 - H ARG 70 far 0 95 0 - 7.5-9.0 Violated in 9 structures by 0.08 A. Peak 991 from n15no.peaks (0.94, 7.96, 118.73 ppm; 4.51 A): 2 out of 2 assignments used, quality = 0.81: ?HB3 LEU 73 + H ARG 70 OK 72 100 73 100 4.2-7.1 2555/3.6=85...(9) QD2 LEU 68 + H ARG 70 OK 31 73 53 82 4.9-5.8 5.0/194=50, 2530/97=33...(5) Violated in 13 structures by 0.32 A. Peak 992 from n15no.peaks (1.11, 7.96, 118.73 ppm; 4.64 A): 2 out of 2 assignments used, quality = 0.96: QG2 VAL 88 + H ARG 70 OK 94 100 95 99 4.0-5.4 8235/194=71, 8233/3.6=66...(7) ?HB3 LEU 73 + H ARG 70 OK 37 99 73 51 4.2-7.1 2554/3.6=27...(3) Violated in 1 structures by 0.00 A. Peak 993 from n15no.peaks (2.77, 8.35, 112.81 ppm; 4.89 A): 1 out of 3 assignments used, quality = 0.37: HB3 TRP 72 + H ARG 74 OK 37 100 38 99 5.2-6.4 750/290=71, 1.8/2647=71...(6) HD3 ARG 78 - H ARG 74 far 0 100 0 - 6.3-12.3 HB2 ASP 37 - H ARG 74 far 0 71 0 - 10.0-15.7 Violated in 20 structures by 1.02 A. Peak 994 from n15no.peaks (3.20, 8.35, 112.81 ppm; 3.50 A): 2 out of 4 assignments used, quality = 0.95: QD ARG 74 + H ARG 74 OK 87 98 98 91 2.2-4.4 1270/4.0=44, 2653/3.0=42...(7) HD3 PRO 75 + H ARG 74 OK 63 68 95 97 2.4-4.4 1.8/313=71, 2704=42...(13) HD2 ARG 70 - H ARG 74 poor 18 73 25 - 3.1-5.7 HD2 ARG 44 - H ARG 74 far 0 81 0 - 8.1-11.5 Violated in 1 structures by 0.02 A. Peak 995 from n15no.peaks (2.00, 8.35, 112.81 ppm; 4.01 A): 2 out of 5 assignments used, quality = 0.91: QB ARG 70 + H ARG 74 OK 86 89 98 99 3.5-4.8 2.5/314=68, 2.5/3659=54...(10) QG PRO 75 + H ARG 74 OK 36 98 38 97 4.2-5.8 2.2/313=81, 2.2/2704=68...(6) QB GLU 76 - H ARG 74 far 2 100 3 - 4.9-6.7 HB2 GLU 81 - H ARG 74 far 0 87 0 - 7.4-14.1 QB GLN 82 - H ARG 74 far 0 100 0 - 9.2-11.1 Violated in 9 structures by 0.10 A. Peak 996 from n15no.peaks (1.77, 8.35, 112.81 ppm; 3.61 A): 3 out of 9 assignments used, quality = 0.85: HB3 ARG 74 + H ARG 74 OK 60 63 100 96 3.6-4.1 4.0=75, 4.8/313=33...(8) QE MET 83 + H ARG 74 OK 49 100 53 93 2.6-6.6 8123/4.6=35, 8128/290=34...(11) HG2 ARG 70 + H ARG 74 OK 27 71 40 95 3.0-5.6 3659=48, 3.8/314=41...(7) QB LEU 84 - H ARG 74 far 0 93 0 - 5.9-7.8 HG2 ARG 78 - H ARG 74 far 0 100 0 - 6.4-10.5 QD LYS 80 - H ARG 74 far 0 63 0 - 7.0-10.1 HB2 LEU 86 - H ARG 74 far 0 100 0 - 8.9-13.4 HB3 GLU 41 - H ARG 74 far 0 68 0 - 9.9-13.5 Violated in 2 structures by 0.01 A. Peak 997 from n15no.peaks (1.54, 8.35, 112.81 ppm; 3.29 A): 0 out of 4 assignments used, quality = 0.00: ?HB3 LEU 73 - H ARG 74 poor 15 56 95 28 2.1-4.3 2678/2704=15, 213/314=13 HG3 ARG 70 - H ARG 74 far 5 90 5 - 3.9-6.7 HB3 ARG 78 - H ARG 74 far 0 90 0 - 6.1-10.9 HB3 LEU 68 - H ARG 74 far 0 60 0 - 7.5-9.5 Violated in 8 structures by 0.14 A. Peak 998 from n15no.peaks (1.26, 8.35, 112.81 ppm; 4.27 A): 2 out of 2 assignments used, quality = 1.00: HB2 LEU 73 + H ARG 74 OK 99 99 100 100 2.1-4.6 1.8/997=96, 4.6=80...(9) ?HB3 LEU 73 + H ARG 74 OK 84 91 100 92 2.1-4.3 752/290=40, 235/3.6=37...(9) Violated in 0 structures by 0.00 A. Peak 999 from n15no.peaks (0.94, 8.35, 112.81 ppm; 4.40 A): 1 out of 2 assignments used, quality = 1.00: ?HB3 LEU 73 + H ARG 74 OK 100 100 100 100 2.1-4.3 2681/2704=64...(10) QD2 LEU 68 - H ARG 74 far 0 73 0 - 7.2-9.4 Violated in 0 structures by 0.00 A. Peak 1001 from n15no.peaks (-0.64, 8.35, 112.81 ppm; 4.82 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + H ARG 74 OK 100 100 100 100 3.9-5.0 3.1/997=89, 1790=83...(10) Violated in 5 structures by 0.03 A. Peak 1002 from n15no.peaks (0.27, 8.35, 112.81 ppm; 4.73 A): 2 out of 3 assignments used, quality = 0.99: QD1 LEU 73 + H ARG 74 OK 99 99 100 100 1.8-4.6 3.1/997=87, 1929=83...(10) ?HB3 LEU 73 + H ARG 74 OK 22 39 100 56 2.1-4.3 1777/1001=17, 237/3.6=17...(8) HB3 ARG 44 - H ARG 74 far 0 81 0 - 7.2-10.3 Violated in 0 structures by 0.00 A. Peak 1003 from n15no.peaks (0.77, 8.35, 112.81 ppm; 4.15 A): 3 out of 4 assignments used, quality = 0.99: ?HB3 LEU 73 + H ARG 74 OK 87 97 100 90 2.1-4.3 236/3.6=30, 754/290=26...(10) HG LEU 73 + H ARG 74 OK 71 73 98 99 2.4-5.0 3.0/997=76, 2.1/1001=56...(10) QD1 LEU 84 + H ARG 74 OK 62 63 100 99 2.7-4.8 2683/313=50, 2996/314=38...(14) QD1 LEU 87 - H ARG 74 far 6 63 10 - 4.2-7.1 Violated in 0 structures by 0.00 A. Peak 1004 from n15no.peaks (0.89, 8.35, 112.81 ppm; 4.34 A): 2 out of 5 assignments used, quality = 0.59: ?HB3 LEU 73 + H ARG 74 OK 48 100 100 48 2.1-4.3 8187/1001=34, 2681/2704=21 QG2 VAL 77 + H ARG 74 OK 21 100 23 93 4.7-6.6 1739=75, 1735/313=45...(4) QD2 LEU 86 - H ARG 74 far 0 100 0 - 6.6-10.2 QG1 VAL 77 - H ARG 74 far 0 96 0 - 7.0-8.7 QG1 VAL 88 - H ARG 74 far 0 90 0 - 8.5-10.3 Violated in 0 structures by 0.00 A. Peak 1005 from n15no.peaks (2.38, 9.83, 119.07 ppm; 4.13 A): 1 out of 1 assignment used, quality = 0.97: HG2 GLU 76 + H GLU 76 OK 97 97 100 100 2.4-3.5 1.8/1011=78, 2737=69...(8) Violated in 1 structures by 0.01 A. Peak 1007 from n15no.peaks (0.90, 9.83, 119.07 ppm; 4.03 A): 2 out of 4 assignments used, quality = 1.00: QG2 VAL 77 + H GLU 76 OK 96 96 100 100 3.0-4.0 1741=82, 1737/294=68...(11) QG1 VAL 77 + H GLU 76 OK 94 100 95 100 4.5-5.3 2.1/1741=66, 2763/294=59...(8) QD2 LEU 86 - H GLU 76 far 0 99 0 - 8.0-12.3 Violated in 1 structures by 0.02 A. Peak 1008 from n15no.peaks (0.74, 9.83, 119.07 ppm; 5.08 A): 1 out of 3 assignments used, quality = 0.94: QD1 LEU 84 + H GLU 76 OK 94 99 95 100 4.8-6.0 3007/3.5=78, 2697/3.9=72...(6) QD1 LEU 87 - H GLU 76 far 0 99 0 - 7.0-10.3 Violated in 19 structures by 0.48 A. Peak 1009 from n15no.peaks (1.51, 9.83, 119.07 ppm; 4.58 A): 0 out of 4 assignments used, quality = 0.00: HG3 ARG 70 - H GLU 76 far 4 87 5 - 4.7-9.2 HB3 ARG 78 - H GLU 76 far 2 87 3 - 5.4-7.3 HB3 LYS 80 - H GLU 76 far 0 96 0 - 6.1-8.4 Violated in 19 structures by 0.74 A. Peak 1010 from n15no.peaks (2.01, 9.83, 119.07 ppm; 3.30 A): 2 out of 4 assignments used, quality = 0.92: QB GLU 76 + H GLU 76 OK 85 85 100 100 2.1-2.8 3.2=100 QG PRO 75 + H GLU 76 OK 45 76 78 76 3.0-4.4 2.2/310=39, 4.8=33...(6) HB2 GLU 81 - H GLU 76 far 0 100 0 - 4.3-13.2 QB GLN 82 - H GLU 76 far 0 97 0 - 7.8-10.5 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 = 0.99: HG3 GLU 76 + H GLU 76 OK 99 100 100 100 2.0-4.2 1.8/1005=74, 2743/3.0=72...(8) HG2 PRO 40 - H GLU 76 far 0 78 0 - 10.0-13.2 Violated in 15 structures by 0.07 A. Peak 1012 from n15no.peaks (1.80, 9.83, 119.07 ppm; 3.87 A): 2 out of 5 assignments used, quality = 0.81: HB3 ARG 74 + H GLU 76 OK 72 100 100 72 2.6-3.5 4.0/292=35, 4.8/310=33...(4) QE MET 83 + H GLU 76 OK 31 76 63 65 3.0-8.3 1643/3.5=41...(5) HG2 ARG 78 - H GLU 76 far 0 63 0 - 5.0-6.6 HG LEU 84 - H GLU 76 far 0 78 0 - 6.2-8.9 HG LEU 87 - H GLU 76 far 0 96 0 - 8.8-12.5 Violated in 1 structures by 0.01 A. Peak 1014 from n15no.peaks (1.87, 9.83, 119.07 ppm; 3.86 A): 0 out of 2 assignments used, quality = 0.00: HB2 LYS 80 - H GLU 76 far 0 100 0 - 4.8-9.1 QB ARG 66 - H GLU 76 far 0 97 0 - 7.9-11.6 Violated in 20 structures by 3.76 A. Peak 1015 from n15no.peaks (2.36, 7.78, 114.15 ppm; 4.19 A): 1 out of 1 assignment used, quality = 0.57: HG2 GLU 76 + H VAL 77 OK 57 57 100 99 2.5-3.3 2.5/1017=77...(7) Violated in 0 structures by 0.00 A. Peak 1016 from n15no.peaks (2.20, 7.78, 114.15 ppm; 3.49 A): 1 out of 3 assignments used, quality = 0.98: HB VAL 77 + H VAL 77 OK 98 98 100 100 2.9-3.7 2.1/1737=75, 2774=72...(10) HB2 MET 83 - H VAL 77 far 0 83 0 - 5.1-7.9 HG3 GLU 81 - H VAL 77 far 0 83 0 - 5.6-11.3 Violated in 19 structures by 0.07 A. Peak 1017 from n15no.peaks (2.00, 7.78, 114.15 ppm; 3.69 A): 1 out of 5 assignments used, quality = 0.99: QB GLU 76 + H VAL 77 OK 99 100 100 99 1.8-3.8 3.9=81, 3.2/294=60...(6) HB2 GLU 81 - H VAL 77 far 0 87 0 - 4.9-13.0 QG PRO 75 - H VAL 77 far 0 98 0 - 5.0-5.5 QB GLN 82 - H VAL 77 far 0 100 0 - 6.9-9.5 QB ARG 70 - H VAL 77 far 0 89 0 - 7.1-10.1 Violated in 15 structures by 0.06 A. Peak 1018 from n15no.peaks (1.75, 7.78, 114.15 ppm; 3.63 A): 2 out of 6 assignments used, quality = 0.82: HG2 ARG 78 + H VAL 77 OK 77 83 100 93 3.3-4.3 1730/1737=50...(6) QE MET 83 + H VAL 77 OK 22 71 60 52 2.6-8.0 1645/1019=32...(3) HG2 ARG 70 - H VAL 77 far 0 100 0 - 6.4-11.3 QD LYS 80 - H VAL 77 far 0 99 0 - 6.5-9.7 QB LEU 84 - H VAL 77 far 0 99 0 - 8.5-10.0 Violated in 10 structures by 0.12 A. Peak 1019 from n15no.peaks (1.53, 7.78, 114.15 ppm; 4.02 A): 1 out of 3 assignments used, quality = 0.84: HB3 ARG 78 + H VAL 77 OK 84 100 85 98 4.2-5.0 1026/295=69...(6) HG3 ARG 70 - H VAL 77 far 0 100 0 - 7.3-11.4 Violated in 20 structures by 0.54 A. Peak 1020 from n15no.peaks (3.07, 8.03, 122.12 ppm; 4.59 A): 1 out of 2 assignments used, quality = 1.00: HD2 ARG 78 + H ARG 78 OK 100 100 100 100 4.0-5.1 1.8/1021=75, 3.9/1026=70...(14) HE2 LYS 80 - H ARG 78 far 2 93 3 - 4.6-9.3 Violated in 13 structures by 0.17 A. Peak 1021 from n15no.peaks (2.77, 8.03, 122.12 ppm; 4.74 A): 1 out of 1 assignment used, quality = 1.00: HD3 ARG 78 + H ARG 78 OK 100 100 100 100 3.5-5.0 1.8/1020=83, 3.9/1026=73...(12) Violated in 12 structures by 0.09 A. Peak 1022 from n15no.peaks (2.60, 8.03, 122.12 ppm; 4.69 A): 1 out of 2 assignments used, quality = 0.44: HG2 MET 83 + H ARG 78 OK 44 100 48 92 3.1-6.9 2946/4.1=60, 2780/4.1=47...(6) HB2 CYS 69 - H ARG 78 far 0 100 0 - 9.5-13.6 Violated in 15 structures by 1.12 A. Peak 1023 from n15no.peaks (2.39, 8.03, 122.12 ppm; 4.62 A): 1 out of 3 assignments used, quality = 0.95: HG2 GLU 76 + H ARG 78 OK 95 100 100 95 4.5-5.1 3.7/300=57, 2737/296=53...(5) HG2 GLU 81 - H ARG 78 far 2 68 3 - 3.4-11.4 HG2 GLU 85 - H ARG 78 far 0 100 0 - 9.0-13.7 Violated in 18 structures by 0.30 A. Peak 1024 from n15no.peaks (2.19, 8.03, 122.12 ppm; 3.67 A): 1 out of 1 assignment used, quality = 0.99: HB VAL 77 + H ARG 78 OK 99 100 100 100 3.5-3.8 2759=84, 2.1/1027=76...(7) Violated in 10 structures by 0.03 A. Peak 1025 from n15no.peaks (1.75, 8.03, 122.12 ppm; 3.27 A): 2 out of 6 assignments used, quality = 0.88: HG2 ARG 78 + H ARG 78 OK 82 83 100 99 2.1-3.2 2.9/1026=48...(15) QE MET 83 + H ARG 78 OK 32 71 55 82 2.5-7.2 1645/1026=31...(11) QD LYS 80 - H ARG 78 far 0 99 0 - 6.2-9.1 HG2 ARG 70 - H ARG 78 far 0 100 0 - 7.7-12.4 QB LEU 84 - H ARG 78 far 0 99 0 - 8.2-9.4 Violated in 0 structures by 0.00 A. Peak 1026 from n15no.peaks (1.52, 8.03, 122.12 ppm; 3.48 A): 1 out of 4 assignments used, quality = 1.00: HB3 ARG 78 + H ARG 78 OK 100 100 100 100 2.6-3.5 4.1=63, 1729/1027=50...(14) HB3 LYS 80 - H ARG 78 far 0 68 0 - 6.3-8.5 HG3 ARG 70 - H ARG 78 far 0 100 0 - 8.3-12.4 Violated in 0 structures by 0.00 A. Peak 1027 from n15no.peaks (0.89, 8.03, 122.12 ppm; 3.33 A): 1 out of 4 assignments used, quality = 1.00: QG2 VAL 77 + H ARG 78 OK 100 100 100 100 2.2-2.8 1738=84, 1737/295=57...(16) QG1 VAL 77 - H ARG 78 far 5 96 5 - 4.1-4.4 QD2 LEU 86 - H ARG 78 far 0 100 0 - 7.3-11.8 Violated in 0 structures by 0.00 A. Peak 1028 from n15no.peaks (0.89, 7.78, 114.15 ppm; 2.97 A): 2 out of 4 assignments used, quality = 1.00: QG2 VAL 77 + H VAL 77 OK 100 100 100 100 1.8-2.2 1737=88, 2.1/1016=49...(17) QG1 VAL 77 + H VAL 77 OK 92 96 98 98 3.2-3.5 2.1/1737=58, 2.1/1016=49...(11) QD2 LEU 86 - H VAL 77 far 0 100 0 - 7.6-12.3 Violated in 0 structures by 0.00 A. Peak 1029 from n15no.peaks (3.07, 8.54, 115.25 ppm; 4.64 A): 1 out of 2 assignments used, quality = 1.00: HD2 ARG 78 + H SER 79 OK 100 100 100 100 2.1-5.3 1.8/1030=81, 3.9/1035=69...(10) HE2 LYS 80 - H SER 79 far 7 93 8 - 4.9-7.7 Violated in 8 structures by 0.11 A. Peak 1030 from n15no.peaks (2.76, 8.54, 115.25 ppm; 4.56 A): 1 out of 1 assignment used, quality = 0.95: HD3 ARG 78 + H SER 79 OK 95 96 100 100 2.8-4.9 1.8/1029=77, 3.9/1035=67...(8) Violated in 9 structures by 0.06 A. Peak 1031 from n15no.peaks (2.47, 8.54, 115.25 ppm; 3.68 A): 1 out of 1 assignment used, quality = 0.41: QG GLN 82 + H SER 79 OK 41 63 83 79 2.1-4.5 1056/322=45, 2934=40...(4) Violated in 13 structures by 0.74 A. Peak 1032 from n15no.peaks (2.36, 8.54, 115.25 ppm; 3.57 A): 0 out of 1 assignment used, quality = 0.00: HG2 GLU 76 - H SER 79 far 0 57 0 - 5.8-9.4 Violated in 20 structures by 5.27 A. Peak 1033 from n15no.peaks (1.85, 8.54, 115.25 ppm; 3.63 A): 0 out of 2 assignments used, quality = 0.00: HB2 LYS 80 - H SER 79 far 0 81 0 - 6.0-7.6 QB ARG 66 - H SER 79 far 0 98 0 - 9.0-12.6 Violated in 20 structures by 3.27 A. Peak 1034 from n15no.peaks (1.76, 8.54, 115.25 ppm; 3.64 A): 2 out of 7 assignments used, quality = 0.87: HG2 ARG 78 + H SER 79 OK 79 99 80 99 2.8-4.6 2.9/1035=57, 2830=51...(8) QE MET 83 + H SER 79 OK 39 97 43 94 3.5-6.2 1644/3.0=42...(11) QD LYS 80 - H SER 79 far 0 81 0 - 5.7-8.2 QB LEU 84 - H SER 79 far 0 99 0 - 7.0-8.6 HB2 LEU 86 - H SER 79 far 0 100 0 - 8.5-12.5 HG2 ARG 70 - H SER 79 far 0 87 0 - 9.6-14.8 Violated in 15 structures by 0.24 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 1.9-3.4 3.0/328=62, 4.7=46...(8) HB3 LYS 80 - H SER 79 far 0 96 0 - 6.4-7.5 HG3 ARG 70 - H SER 79 far 0 87 0 - 9.4-14.7 Violated in 1 structures by 0.03 A. Peak 1036 from n15no.peaks (0.90, 8.54, 115.25 ppm; 4.86 A): 1 out of 5 assignments used, quality = 0.60: QG2 VAL 77 + H SER 79 OK 60 96 63 100 3.3-6.0 1729/1035=76, 2766=67...(8) QG1 VAL 77 - H SER 79 far 2 100 3 - 5.3-7.4 QD2 LEU 86 - H SER 79 far 0 99 0 - 6.4-11.2 QG1 VAL 88 - H SER 79 far 0 98 0 - 9.4-12.3 Violated in 19 structures by 0.74 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 1.9-3.9 1.8/1039=83, 2895=64...(14) Violated in 0 structures by 0.00 A. Peak 1039 from n15no.peaks (3.08, 9.09, 119.98 ppm; 4.62 A): 1 out of 3 assignments used, quality = 1.00: HE2 LYS 80 + H LYS 80 OK 100 100 100 100 1.9-3.4 1.8/1037=75, 285/2.9=63...(15) HD2 ARG 78 - H LYS 80 far 7 87 8 - 4.9-9.0 HD2 ARG 66 - H LYS 80 far 0 99 0 - 7.7-13.9 Violated in 0 structures by 0.00 A. Peak 1040 from n15no.peaks (1.76, 9.09, 119.98 ppm; 4.26 A): 2 out of 8 assignments used, quality = 0.97: QD LYS 80 + H LYS 80 OK 93 93 100 100 1.9-4.3 2.5/1039=60, 5.1=59...(13) QE MET 83 + H LYS 80 OK 51 87 63 93 3.8-7.6 8127/2.9=73, 1644/3.6=46...(5) QB LEU 84 - H LYS 80 far 13 100 13 - 4.6-6.1 HG2 ARG 78 - H LYS 80 far 0 95 0 - 5.6-8.3 HG2 ARG 70 - H LYS 80 far 0 97 0 - 6.5-13.3 HB2 LEU 86 - H LYS 80 far 0 98 0 - 8.7-12.6 HG LEU 89 - H LYS 80 far 0 73 0 - 10.0-16.2 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 1.9-4.6 730/2.9=83, 5.1=81...(9) Violated in 0 structures by 0.00 A. Peak 1042 from n15no.peaks (1.51, 9.09, 119.98 ppm; 4.42 A): 1 out of 4 assignments used, quality = 0.96: HB3 LYS 80 + H LYS 80 OK 96 96 100 100 2.7-3.6 4.0=100 HG3 ARG 70 - H LYS 80 far 0 87 0 - 5.7-13.1 HB3 ARG 78 - H LYS 80 far 0 87 0 - 5.8-7.5 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 3 assignments used, quality = 0.99: HB2 LYS 80 + H LYS 80 OK 99 99 100 100 2.1-3.6 4.0=100 QB ARG 66 - H LYS 80 far 0 87 0 - 5.8-9.8 HB3 PRO 112 - H LYS 80 far 0 60 0 - 9.3-13.3 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 1.9-5.0 2.5/2896=75, 4.8/1049=71...(10) HD2 ARG 78 - H GLU 81 far 5 100 5 - 5.0-10.5 HD3 ARG 66 - H GLU 81 far 2 78 3 - 6.0-12.0 HD2 ARG 66 - H GLU 81 far 0 60 0 - 7.0-12.5 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 = 0.62: QD1 LEU 84 + H GLU 81 OK 62 100 63 98 3.9-5.9 2861/3.6=60...(6) QD1 LEU 87 - H GLU 81 far 0 100 0 - 7.3-8.7 QD2 LEU 89 - H GLU 81 far 0 100 0 - 7.5-12.2 QD1 LEU 65 - H GLU 81 far 0 95 0 - 9.9-13.1 Violated in 13 structures by 0.56 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 2.2-4.3 3.0/1049=85, 3.0/1048=74...(6) Violated in 5 structures by 0.05 A. Peak 1048 from n15no.peaks (1.51, 8.71, 116.92 ppm; 3.74 A): 1 out of 4 assignments used, quality = 0.95: HB3 LYS 80 + H GLU 81 OK 95 96 100 99 3.4-4.2 1.8/1049=89, 4.7=52...(7) HB3 ARG 78 - H GLU 81 far 0 87 0 - 6.7-9.2 HG3 ARG 70 - H GLU 81 far 0 87 0 - 7.4-14.3 Violated in 16 structures by 0.17 A. Peak 1049 from n15no.peaks (1.89, 8.71, 116.92 ppm; 3.11 A): 1 out of 5 assignments used, quality = 0.75: HB2 LYS 80 + H GLU 81 OK 75 83 100 91 2.1-3.6 1.8/1048=51, 3.0/1047=31...(7) HB3 GLU 113 - H GLU 81 far 0 71 0 - 6.8-13.1 HB3 PRO 112 - H GLU 81 far 0 92 0 - 7.2-11.3 HB2 ARG 74 - H GLU 81 far 0 63 0 - 7.6-12.7 HB3 PRO 109 - H GLU 81 far 0 99 0 - 9.8-14.2 Violated in 8 structures by 0.13 A. Peak 1050 from n15no.peaks (2.00, 8.71, 116.92 ppm; 3.08 A): 1 out of 6 assignments used, quality = 0.79: HB2 GLU 81 + H GLU 81 OK 79 87 100 91 2.5-3.6 3.7=56, 3.0/1051=40...(7) QB GLN 82 - H GLU 81 far 2 100 3 - 3.9-5.0 QB GLU 76 - H GLU 81 far 0 100 0 - 4.7-10.8 QG PRO 75 - H GLU 81 far 0 98 0 - 4.7-7.3 HB2 GLU 113 - H GLU 81 far 0 81 0 - 5.7-11.8 QB ARG 70 - H GLU 81 far 0 89 0 - 6.4-10.8 Violated in 2 structures by 0.05 A. Peak 1051 from n15no.peaks (2.20, 8.71, 116.92 ppm; 3.63 A): 1 out of 4 assignments used, quality = 0.82: HG3 GLU 81 + H GLU 81 OK 82 83 100 98 1.8-3.9 3.0/1050=65, 1.8/2912=59...(7) HG3 GLU 113 - H GLU 81 far 2 73 3 - 4.1-11.4 HB2 MET 83 - H GLU 81 far 0 83 0 - 4.7-7.0 HB VAL 77 - H GLU 81 far 0 98 0 - 8.2-12.2 Violated in 1 structures by 0.01 A. Peak 1052 from n15no.peaks (2.42, 8.71, 116.92 ppm; 3.69 A): 2 out of 2 assignments used, quality = 0.99: HG2 GLU 81 + H GLU 81 OK 98 99 100 100 2.0-3.6 1.8/1051=75, 2912=69...(7) QG GLN 82 + H GLU 81 OK 32 83 60 64 3.6-5.9 4.2/335=43, 4.5/350=30...(4) Violated in 0 structures by 0.00 A. Peak 1053 from n15no.peaks (3.85, 7.85, 118.66 ppm; 3.98 A): 1 out of 2 assignments used, quality = 0.96: HA GLU 81 + H GLN 82 OK 96 96 100 100 3.3-3.6 3.6=100 HA2 GLY 110 - H GLN 82 far 0 68 0 - 7.1-12.2 Violated in 0 structures by 0.00 A. Peak 1054 from n15no.peaks (3.09, 7.85, 118.66 ppm; 5.09 A): 1 out of 2 assignments used, quality = 0.53: HE2 LYS 80 + H GLN 82 OK 53 95 70 81 4.3-7.0 2894/335=52, 285/2905=26...(5) HD2 ARG 66 - H GLN 82 far 0 100 0 - 9.1-13.9 Violated in 18 structures by 0.87 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 81 100 80 1.9-3.6 4.2=46, 1031/322=30...(4) HG2 GLU 113 - H GLN 82 far 0 100 0 - 6.6-11.7 QB GLU 90 - H GLN 82 far 0 100 0 - 9.4-12.1 Violated in 3 structures by 0.03 A. Peak 1057 from n15no.peaks (2.37, 7.85, 118.66 ppm; 3.41 A): 0 out of 3 assignments used, quality = 0.00: HG2 GLU 85 - H GLN 82 far 6 85 8 - 3.4-6.9 HG2 GLU 114 - H GLN 82 far 0 85 0 - 7.9-13.4 HG2 GLU 76 - H GLN 82 far 0 90 0 - 9.9-13.6 Violated in 19 structures by 2.06 A. Peak 1058 from n15no.peaks (2.23, 7.85, 118.66 ppm; 3.85 A): 2 out of 3 assignments used, quality = 0.99: HG3 GLU 81 + H GLN 82 OK 99 99 100 99 1.8-4.0 2914=77, 3.0/1062=64...(7) HB2 MET 83 + H GLN 82 OK 27 99 33 83 4.2-5.7 4.0/338=48, 1.8/1061=39...(6) HG3 GLU 113 - H GLN 82 far 0 100 0 - 5.7-12.5 Violated in 2 structures by 0.01 A. Peak 1059 from n15no.peaks (1.91, 7.85, 118.66 ppm; 3.43 A): 0 out of 3 assignments used, quality = 0.00: HB3 PRO 112 - H GLN 82 far 0 100 0 - 7.9-11.8 HB3 GLU 113 - H GLN 82 far 0 96 0 - 8.0-14.1 HB3 PRO 109 - H GLN 82 far 0 83 0 - 10.0-13.8 Violated in 20 structures by 6.10 A. Peak 1060 from n15no.peaks (1.51, 7.85, 118.66 ppm; 4.22 A): 0 out of 4 assignments used, quality = 0.00: HB3 LYS 80 - H GLN 82 far 5 96 5 - 5.0-6.2 HB3 ARG 78 - H GLN 82 far 0 87 0 - 5.2-7.9 HG3 ARG 70 - H GLN 82 far 0 87 0 - 9.3-14.9 Violated in 20 structures by 1.03 A. Peak 1061 from n15no.peaks (1.65, 7.85, 118.66 ppm; 4.31 A): 2 out of 3 assignments used, quality = 0.56: HB3 MET 83 + H GLN 82 OK 42 89 55 85 3.8-6.1 4.0/338=59, 2.9/2982=31...(6) HG2 LYS 80 + H GLN 82 OK 24 71 63 55 4.0-7.0 3.9/1054=41, 4.1/2905=22 Violated in 8 structures by 0.06 A. Peak 1062 from n15no.peaks (1.97, 7.85, 118.66 ppm; 3.50 A): 1 out of 4 assignments used, quality = 0.57: HB3 GLU 81 + H GLN 82 OK 57 60 100 95 2.9-3.9 4.4=50, 1.8/2922=49...(7) QG PRO 75 - H GLN 82 far 0 87 0 - 5.4-8.7 QB GLU 76 - H GLN 82 far 0 78 0 - 6.8-11.8 QB ARG 70 - H GLN 82 far 0 97 0 - 7.4-12.1 Violated in 15 structures by 0.19 A. Peak 1063 from n15no.peaks (1.29, 6.67, 114.91 ppm; 4.72 A): 1 out of 3 assignments used, quality = 0.95: HG3 GLN 91 + HE21 GLN 91 OK 95 95 100 100 2.2-4.1 3.5=100 HB3 LEU 62 - HE21 GLN 91 far 0 78 0 - 6.6-12.8 QG2 THR 56 - HE21 GLN 91 far 0 98 0 - 7.3-10.5 Violated in 0 structures by 0.00 A. Peak 1064 from n15no.peaks (1.62, 6.67, 114.91 ppm; 4.31 A): 2 out of 5 assignments used, quality = 0.98: QB ALA 95 + HE21 GLN 91 OK 98 99 100 99 1.9-3.6 1719/1.7=82, 1720=65...(8) QG ARG 48 + HE21 GLN 91 OK 24 100 33 73 2.8-7.3 3.4/414=52, ~1995=30 QG ARG 46 - HE21 GLN 91 far 0 63 0 - 7.9-11.0 QG ARG 66 - HE21 GLN 91 far 0 63 0 - 8.3-13.4 QB ALA 43 - HE21 GLN 91 far 0 97 0 - 9.8-12.2 Violated in 0 structures by 0.00 A. Peak 1065 from n15no.peaks (1.83, 6.67, 114.91 ppm; 4.43 A): 1 out of 2 assignments used, quality = 0.99: HG2 GLN 91 + HE21 GLN 91 OK 99 99 100 100 2.1-4.1 3.5=100 HG LEU 87 - HE21 GLN 91 far 0 78 0 - 9.0-12.5 Violated in 0 structures by 0.00 A. Peak 1066 from n15no.peaks (3.21, 8.24, 119.02 ppm; 5.29 A): 0 out of 3 assignments used, quality = 0.00: HA LEU 73 - H MET 83 far 0 71 0 - 6.4-10.3 HD2 ARG 70 - H MET 83 far 0 87 0 - 9.3-13.9 QD ARG 74 - H MET 83 far 0 92 0 - 9.4-11.6 Violated in 20 structures by 2.72 A. Peak 1067 from n15no.peaks (3.07, 8.24, 119.02 ppm; 4.97 A): 1 out of 3 assignments used, quality = 0.35: HD2 ARG 78 + H MET 83 OK 35 100 35 99 3.7-8.6 3.9/1077=71...(6) HE2 LYS 80 - H MET 83 far 5 93 5 - 5.4-7.8 HD3 ARG 66 - H MET 83 far 0 60 0 - 8.9-13.4 Violated in 15 structures by 1.89 A. Peak 1068 from n15no.peaks (2.60, 8.24, 119.02 ppm; 3.39 A): 1 out of 2 assignments used, quality = 0.98: HG2 MET 83 + H MET 83 OK 98 100 100 98 1.9-3.9 2984=56, 3.3/1070=49...(13) HB2 CYS 69 - H MET 83 far 0 100 0 - 8.1-10.1 Violated in 13 structures by 0.15 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 - 8.1-10.9 Violated in 20 structures by 6.49 A. Peak 1070 from n15no.peaks (1.76, 8.24, 119.02 ppm; 3.31 A): 1 out of 8 assignments used, quality = 0.77: QE MET 83 + H MET 83 OK 77 87 90 99 2.1-4.2 1648=54, 3.3/1068=46...(14) QB LEU 84 - H MET 83 far 3 100 3 - 4.2-4.9 HB2 LEU 86 - H MET 83 far 0 98 0 - 4.3-8.6 HG2 ARG 78 - H MET 83 far 0 95 0 - 4.9-8.5 QD LYS 80 - H MET 83 far 0 93 0 - 5.7-7.2 HG2 ARG 70 - H MET 83 far 0 97 0 - 8.2-13.3 HG LEU 89 - H MET 83 far 0 73 0 - 8.2-13.0 Violated in 20 structures by 0.57 A. Peak 1072 from n15no.peaks (-0.65, 8.24, 119.02 ppm; 4.98 A): 1 out of 1 assignment used, quality = 0.79: QD2 LEU 73 + H MET 83 OK 79 93 85 100 4.3-6.2 1784/3.0=82...(13) Violated in 10 structures by 0.32 A. Peak 1073 from n15no.peaks (0.27, 8.24, 119.02 ppm; 5.16 A): 1 out of 3 assignments used, quality = 0.87: QD1 LEU 73 + H MET 83 OK 87 99 88 100 2.6-6.0 2.1/1072=81...(13) QD2 LEU 62 - H MET 83 far 0 96 0 - 9.1-11.2 Violated in 7 structures by 0.16 A. Peak 1074 from n15no.peaks (0.73, 8.24, 119.02 ppm; 4.21 A): 1 out of 4 assignments used, quality = 0.99: QD1 LEU 84 + H MET 83 OK 99 99 100 100 3.0-4.1 3025/348=71, 3004/4.0=59...(12) QD1 LEU 87 - H MET 83 far 10 99 10 - 4.8-6.7 QD2 LEU 89 - H MET 83 far 0 100 0 - 8.2-11.1 Violated in 3 structures by 0.01 A. Peak 1075 from n15no.peaks (0.96, 8.24, 119.02 ppm; 4.93 A): 0 out of 1 assignment used, quality = 0.00: Violated in 20 structures by 2.70 A. Peak 1076 from n15no.peaks (1.27, 8.24, 119.02 ppm; 4.91 A): 1 out of 2 assignments used, quality = 0.21: HB2 LEU 73 + H MET 83 OK 21 93 23 99 4.9-8.8 3.1/1072=64, 3.1/1073=61...(9) Violated in 20 structures by 1.79 A. Peak 1077 from n15no.peaks (1.54, 8.24, 119.02 ppm; 3.95 A): 1 out of 3 assignments used, quality = 0.25: HB3 ARG 78 + H MET 83 OK 25 97 28 94 3.7-7.1 1645/1070=56...(5) HG3 ARG 70 - H MET 83 far 0 97 0 - 8.8-13.7 Violated in 19 structures by 1.79 A. Peak 1078 from n15no.peaks (2.21, 8.05, 118.79 ppm; 3.41 A): 1 out of 4 assignments used, quality = 0.94: HB2 MET 83 + H LEU 84 OK 94 95 100 99 2.0-2.8 2987=49, 1.8/2985=48...(14) HG3 GLU 81 - H LEU 84 far 0 95 0 - 4.8-7.1 HG3 GLU 113 - H LEU 84 far 0 89 0 - 8.4-13.1 HB VAL 77 - H LEU 84 far 0 90 0 - 9.3-11.2 Violated in 0 structures by 0.00 A. Peak 1079 from n15no.peaks (1.76, 8.05, 118.79 ppm; 2.76 A): 2 out of 7 assignments used, quality = 0.99: QB LEU 84 + H LEU 84 OK 97 99 100 98 2.2-2.8 3013=61, 2.3/3025=42...(17) QE MET 83 + H LEU 84 OK 77 97 85 94 2.0-4.0 1070/348=31, 1647=29...(14) HB2 LEU 86 - H LEU 84 far 0 100 0 - 4.4-7.4 QD LYS 80 - H LEU 84 far 0 81 0 - 5.2-7.1 HG2 ARG 70 - H LEU 84 far 0 87 0 - 6.1-10.9 HG2 ARG 78 - H LEU 84 far 0 99 0 - 6.2-9.1 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 5 assignments used, quality = 1.00: QD1 LEU 84 + H LEU 84 OK 100 100 100 100 1.7-2.1 3025=99, 2.3/3013=64...(19) QD1 LEU 87 + H LEU 84 OK 48 100 50 96 3.1-4.8 3123/3.0=52, 3097=32...(15) QD2 LEU 89 - H LEU 84 far 0 100 0 - 7.7-10.3 QD1 LEU 65 - H LEU 84 far 0 95 0 - 8.8-10.6 Violated in 0 structures by 0.00 A. Peak 1081 from n15no.peaks (0.27, 8.05, 118.79 ppm; 5.00 A): 1 out of 4 assignments used, quality = 0.99: QD1 LEU 73 + H LEU 84 OK 99 99 100 100 2.2-4.2 2997/3025=89...(19) ?HB3 LEU 73 - H LEU 84 poor 12 39 58 52 4.5-7.4 1777/1082=17...(7) QD2 LEU 62 - H LEU 84 far 0 96 0 - 8.1-9.7 HB3 ARG 44 - H LEU 84 far 0 81 0 - 9.9-13.8 Violated in 0 structures by 0.00 A. Peak 1082 from n15no.peaks (-0.65, 8.05, 118.79 ppm; 5.31 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 73 + H LEU 84 OK 99 99 100 100 2.9-4.9 3067/3025=91...(22) 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 - 4.3-5.5 HG3 GLU 81 - H GLU 85 far 0 65 0 - 5.1-6.9 Violated in 20 structures by 1.55 A. Peak 1084 from n15no.peaks (2.34, 7.87, 117.57 ppm; 3.16 A): 1 out of 2 assignments used, quality = 0.47: HB VAL 88 + H GLU 85 OK 47 95 58 87 3.7-7.3 2.1/1089=31, 2.1/1090=26...(10) HB2 LEU 87 - H GLU 85 far 0 98 0 - 5.1-8.1 Violated in 20 structures by 1.26 A. Peak 1085 from n15no.peaks (2.41, 7.87, 117.57 ppm; 3.17 A): 1 out of 3 assignments used, quality = 0.64: HG2 GLU 85 + H GLU 85 OK 64 78 95 86 2.0-3.8 1.8/3037=40, 326/3.0=38...(6) HG2 GLU 81 - H GLU 85 far 0 100 0 - 4.9-7.1 HG2 GLU 114 - H GLU 85 far 0 78 0 - 7.7-11.0 Violated in 14 structures by 0.24 A. Peak 1086 from n15no.peaks (2.00, 7.87, 117.57 ppm; 3.37 A): 0 out of 6 assignments used, quality = 0.00: HB2 GLU 81 - H GLU 85 far 5 97 5 - 4.2-6.1 QB GLN 82 - H GLU 85 far 0 100 0 - 4.7-6.3 QG PRO 75 - H GLU 85 far 0 90 0 - 5.8-8.3 QB ARG 70 - H GLU 85 far 0 73 0 - 6.6-10.0 HB2 GLU 113 - H GLU 85 far 0 93 0 - 7.3-10.2 HG LEU 93 - H GLU 85 far 0 99 0 - 8.9-15.4 Violated in 20 structures by 1.23 A. Peak 1087 from n15no.peaks (1.77, 7.87, 117.57 ppm; 3.19 A): 1 out of 9 assignments used, quality = 0.91: QB LEU 84 + H GLU 85 OK 91 93 100 98 2.0-3.1 3012=58, 3.2/355=43...(12) QE MET 83 - H GLU 85 far 0 100 0 - 4.1-6.2 HB2 LEU 86 - H GLU 85 far 0 100 0 - 4.4-6.3 QD LYS 80 - H GLU 85 far 0 63 0 - 4.9-8.3 HG2 ARG 70 - H GLU 85 far 0 71 0 - 7.8-13.1 HB2 LEU 62 - H GLU 85 far 0 89 0 - 8.1-12.1 HG2 ARG 78 - H GLU 85 far 0 100 0 - 8.3-11.8 HG3 PRO 109 - H GLU 85 far 0 81 0 - 8.5-13.0 Violated in 0 structures by 0.00 A. Peak 1088 from n15no.peaks (1.33, 7.87, 117.57 ppm; 5.19 A): 1 out of 5 assignments used, quality = 0.90: HB3 LEU 86 + H GLU 85 OK 90 96 98 97 4.2-6.0 1096/360=85, 1108/357=64...(6) HB3 LEU 89 - H GLU 85 poor 16 99 38 43 4.3-8.3 3.1/1951=17...(6) HB3 LEU 65 - H GLU 85 far 0 76 0 - 7.8-9.7 HB3 LEU 62 - H GLU 85 far 0 96 0 - 8.9-10.8 Violated in 8 structures by 0.25 A. Peak 1089 from n15no.peaks (1.11, 7.87, 117.57 ppm; 4.62 A): 1 out of 2 assignments used, quality = 1.00: QG2 VAL 88 + H GLU 85 OK 100 100 100 100 3.0-4.8 2.1/1084=98, 3151/3.0=81...(9) Violated in 3 structures by 0.03 A. Peak 1090 from n15no.peaks (0.89, 7.87, 117.57 ppm; 4.42 A): 2 out of 5 assignments used, quality = 0.85: QG1 VAL 88 + H GLU 85 OK 79 90 88 100 3.6-5.7 2.1/1084=96, 2.1/1089=69...(11) QD2 LEU 86 + H GLU 85 OK 28 100 30 94 3.4-6.5 3077/360=69, 1105/357=48...(5) QG2 VAL 77 - H GLU 85 far 0 100 0 - 8.4-11.0 QQG VAL 104 - H GLU 85 far 0 85 0 - 9.5-11.4 Violated in 13 structures by 0.17 A. Peak 1091 from n15no.peaks (0.74, 7.87, 117.57 ppm; 3.93 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 84 + H GLU 85 OK 100 100 100 100 3.5-4.2 3024=87, 2.3/1087=83...(12) QD1 LEU 87 + H GLU 85 OK 59 100 63 94 3.8-5.2 3123/3.6=59, 1104/357=43...(8) QD2 LEU 89 - H GLU 85 far 0 100 0 - 5.3-8.1 QD1 LEU 65 - H GLU 85 far 0 95 0 - 7.3-9.5 Violated in 5 structures by 0.03 A. Peak 1092 from n15no.peaks (2.33, 7.19, 118.75 ppm; 3.77 A): 2 out of 2 assignments used, quality = 0.65: HB VAL 88 + H LEU 86 OK 56 99 65 86 4.0-7.3 1084/360=58, 3.9/362=38...(5) HB2 LEU 87 + H LEU 86 OK 22 100 23 98 4.0-6.4 3.9/359=51, 3.1/1097=43...(13) Violated in 20 structures by 0.44 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 - 4.6-6.0 HG3 GLU 81 - H LEU 86 far 0 95 0 - 6.4-9.6 HG3 GLU 113 - H LEU 86 far 0 89 0 - 8.7-12.1 Violated in 20 structures by 1.50 A. Peak 1094 from n15no.peaks (1.98, 7.19, 118.75 ppm; 3.91 A): 0 out of 4 assignments used, quality = 0.00: QB GLN 82 - H LEU 86 far 0 89 0 - 5.2-6.5 QG PRO 75 - H LEU 86 far 0 100 0 - 7.1-10.0 QB ARG 70 - H LEU 86 far 0 100 0 - 7.8-10.8 HG LEU 93 - H LEU 86 far 0 92 0 - 8.7-14.3 Violated in 20 structures by 1.77 A. Peak 1095 from n15no.peaks (1.78, 7.19, 118.75 ppm; 2.92 A): 2 out of 7 assignments used, quality = 0.93: HB2 LEU 86 + H LEU 86 OK 84 87 100 97 2.1-3.7 1.8/1096=47, 4.0=38...(15) HG LEU 86 + H LEU 86 OK 56 76 75 98 1.5-4.5 2.1/3077=44, 3075=43...(16) QE MET 83 - H LEU 86 far 17 98 18 - 3.2-6.4 HG LEU 87 - H LEU 86 far 10 68 15 - 3.3-6.2 QB LEU 84 - H LEU 86 far 0 65 0 - 4.0-4.5 HG2 ARG 78 - H LEU 86 far 0 93 0 - 8.8-12.3 QB ARG 48 - H LEU 86 far 0 100 0 - 9.5-11.8 Violated in 4 structures by 0.03 A. Peak 1096 from n15no.peaks (1.33, 7.19, 118.75 ppm; 3.64 A): 1 out of 5 assignments used, quality = 0.96: HB3 LEU 86 + H LEU 86 OK 96 96 100 100 2.1-3.5 4.0=74, 1.8/3073=64...(16) HB3 LEU 89 - H LEU 86 far 5 99 5 - 4.3-7.6 HB3 LEU 65 - H LEU 86 far 0 76 0 - 8.2-10.2 HB3 LEU 62 - H LEU 86 far 0 96 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 1097 from n15no.peaks (0.99, 7.19, 118.75 ppm; 4.56 A): 1 out of 3 assignments used, quality = 0.99: QD2 LEU 87 + H LEU 86 OK 99 99 100 100 2.3-5.1 1106/359=73...(13) HG LEU 65 - H LEU 86 far 0 92 0 - 8.6-12.1 Violated in 6 structures by 0.08 A. Peak 1098 from n15no.peaks (0.89, 7.19, 118.75 ppm; 3.63 A): 1 out of 5 assignments used, quality = 1.00: QD2 LEU 86 + H LEU 86 OK 100 100 100 100 1.8-4.2 3077=100, 2.1/3075=70...(16) QG1 VAL 88 - H LEU 86 far 9 90 10 - 3.5-6.2 QG2 VAL 77 - H LEU 86 far 0 100 0 - 7.9-11.5 QQG VAL 104 - H LEU 86 far 0 85 0 - 9.5-11.1 Violated in 14 structures by 0.31 A. Peak 1099 from n15no.peaks (0.68, 7.19, 118.75 ppm; 3.73 A): 1 out of 2 assignments used, quality = 0.97: QD1 LEU 86 + H LEU 86 OK 97 97 100 100 3.1-4.3 3080=96, 2.1/3075=74...(15) Violated in 15 structures by 0.23 A. Peak 1100 from n15no.peaks (0.29, 7.19, 118.75 ppm; 5.17 A): 1 out of 4 assignments used, quality = 0.97: QD1 LEU 73 + H LEU 86 OK 97 99 98 100 3.6-5.8 2.1/1101=95...(13) QD2 LEU 62 - H LEU 86 far 0 100 0 - 7.4-8.7 HB3 ARG 44 - H LEU 86 far 0 99 0 - 9.4-13.7 Violated in 4 structures by 0.09 A. Peak 1101 from n15no.peaks (-0.64, 7.19, 118.75 ppm; 4.12 A): 1 out of 1 assignment used, quality = 0.75: QD2 LEU 73 + H LEU 86 OK 75 100 75 100 4.2-5.2 3068/3080=67...(15) Violated in 20 structures by 0.67 A. Peak 1102 from n15no.peaks (-0.64, 7.57, 121.37 ppm; 4.45 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + H LEU 87 OK 100 100 100 100 3.4-5.0 1788=82, 3134/1106=70...(14) Violated in 5 structures by 0.07 A. Peak 1103 from n15no.peaks (0.28, 7.57, 121.37 ppm; 4.80 A): 1 out of 4 assignments used, quality = 1.00: QD1 LEU 73 + H LEU 87 OK 100 100 100 100 2.9-4.9 1927=89, 3115/1104=87...(14) QD2 LEU 62 - H LEU 87 far 0 100 0 - 6.9-8.4 HB3 ARG 44 - H LEU 87 far 0 93 0 - 7.2-11.7 Violated in 5 structures by 0.02 A. Peak 1104 from n15no.peaks (0.73, 7.57, 121.37 ppm; 3.48 A): 1 out of 6 assignments used, quality = 0.99: QD1 LEU 87 + H LEU 87 OK 99 99 100 100 1.2-2.6 3096=75, 2.1/3091=62...(18) QD1 LEU 84 - H LEU 87 far 10 99 10 - 4.3-5.1 QD2 LEU 89 - H LEU 87 far 0 100 0 - 6.3-7.7 QD1 LEU 65 - H LEU 87 far 0 83 0 - 6.6-8.8 QD2 LEU 45 - H LEU 87 far 0 100 0 - 8.4-13.1 Violated in 3 structures by 0.05 A. Peak 1105 from n15no.peaks (0.88, 7.57, 121.37 ppm; 4.06 A): 1 out of 5 assignments used, quality = 0.99: QD2 LEU 86 + H LEU 87 OK 99 99 100 100 1.7-3.8 3049/1104=75, 827/3.6=70...(13) QG1 VAL 88 - H LEU 87 far 11 76 15 - 3.4-5.6 QG2 VAL 77 - H LEU 87 far 0 100 0 - 8.3-11.5 QQG VAL 104 - H LEU 87 far 0 96 0 - 9.6-11.1 Violated in 0 structures by 0.00 A. Peak 1106 from n15no.peaks (1.00, 7.57, 121.37 ppm; 3.69 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 87 + H LEU 87 OK 100 100 100 100 1.5-3.6 3091=97, 2.1/1104=74...(15) HG LEU 65 - H LEU 87 far 0 78 0 - 7.1-10.6 Violated in 1 structures by 0.01 A. Peak 1107 from n15no.peaks (1.09, 7.57, 121.37 ppm; 4.23 A): 1 out of 2 assignments used, quality = 0.85: QG2 VAL 88 + H LEU 87 OK 85 87 100 97 2.9-4.2 3.2/376=64, 3161/364=61...(9) Violated in 7 structures by 0.03 A. Peak 1108 from n15no.peaks (1.33, 7.57, 121.37 ppm; 4.05 A): 1 out of 5 assignments used, quality = 1.00: HB3 LEU 86 + H LEU 87 OK 100 100 100 100 2.5-4.3 4.3=82, 1.8/3084=73...(10) HB3 LEU 89 - H LEU 87 far 5 100 5 - 4.4-7.4 HB3 LEU 65 - H LEU 87 far 0 90 0 - 6.8-9.2 HB3 LEU 62 - H LEU 87 far 0 85 0 - 9.6-11.7 Violated in 2 structures by 0.02 A. Peak 1109 from n15no.peaks (1.78, 7.57, 121.37 ppm; 3.07 A): 3 out of 7 assignments used, quality = 0.90: HG LEU 86 + H LEU 87 OK 62 76 85 96 1.6-4.6 2.1/1105=40, 3.0/1108=34...(14) HG LEU 87 + H LEU 87 OK 50 68 75 97 1.5-4.4 2.1/1104=52, 2.1/3091=48...(12) HB2 LEU 86 + H LEU 87 OK 48 87 60 93 2.2-4.2 1.8/1108=42, 4.3=36...(9) QE MET 83 - H LEU 87 far 15 98 15 - 3.3-7.1 QB LEU 84 - H LEU 87 far 0 65 0 - 4.0-5.2 QB ARG 48 - H LEU 87 far 0 100 0 - 7.3-9.7 HG2 ARG 78 - H LEU 87 far 0 93 0 - 10.0-13.0 Violated in 1 structures by 0.00 A. Peak 1110 from n15no.peaks (2.32, 7.57, 121.37 ppm; 3.37 A): 2 out of 2 assignments used, quality = 1.00: HB2 LEU 87 + H LEU 87 OK 99 100 100 99 2.2-3.7 3.9=64, 3.1/1104=49...(16) HB VAL 88 + H LEU 87 OK 57 100 60 95 3.9-6.0 2.1/1107=45, 3.0/376=43...(9) Violated in 5 structures by 0.01 A. Peak 1111 from n15no.peaks (1.61, 7.61, 121.42 ppm; 2.92 A): 1 out of 2 assignments used, quality = 1.00: QB ALA 95 + H ALA 95 OK 100 100 100 100 2.1-2.4 2.9=98, 3.6/445=33...(14) QG ARG 48 - H ALA 95 far 0 100 0 - 6.9-10.2 Violated in 0 structures by 0.00 A. Peak 1112 from n15no.peaks (-0.07, 7.61, 121.42 ppm; 4.77 A): 1 out of 1 assignment used, quality = 0.97: QD2 LEU 96 + H ALA 95 OK 97 99 98 100 4.7-5.4 2.1/1113=80...(9) Violated in 19 structures by 0.42 A. Peak 1113 from n15no.peaks (0.56, 7.61, 121.42 ppm; 4.56 A): 1 out of 1 assignment used, quality = 0.62: QD1 LEU 96 + H ALA 95 OK 62 81 78 100 4.0-5.6 2.1/1112=70, 4.6/445=61...(12) Violated in 18 structures by 0.35 A. Peak 1114 from n15no.peaks (2.78, 7.61, 121.42 ppm; 5.13 A): 1 out of 1 assignment used, quality = 1.00: QB TYR 52 + H ALA 95 OK 100 100 100 100 3.8-4.8 1713/1111=89, ~246=61...(7) 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): 2 out of 2 assignments used, quality = 0.59: HB3 CYS 69 + H VAL 88 OK 46 99 85 55 3.2-6.3 2557/1121=43...(3) HG2 PRO 112 + H VAL 88 OK 24 78 33 95 4.4-6.4 1129/401=60...(7) Violated in 12 structures by 0.19 A. Peak 1117 from n15no.peaks (2.33, 8.96, 123.63 ppm; 3.12 A): 2 out of 2 assignments used, quality = 0.98: HB VAL 88 + H VAL 88 OK 96 99 100 97 2.2-3.6 2.1/1121=59, 3.9=49...(13) HB2 LEU 87 + H VAL 88 OK 51 100 53 96 2.0-4.3 1.8/1119=49, 4.2=40...(14) Violated in 0 structures by 0.00 A. Peak 1118 from n15no.peaks (1.80, 8.96, 123.63 ppm; 3.78 A): 2 out of 6 assignments used, quality = 0.92: HG LEU 87 + H VAL 88 OK 86 96 90 99 2.2-4.8 3.0/1119=57, 2.1/3093=54...(13) HG LEU 86 + H VAL 88 OK 42 98 48 91 3.7-6.4 3075/362=41, 3076/369=40...(10) HG LEU 84 - H VAL 88 far 8 78 10 - 3.9-7.1 QE MET 83 - H VAL 88 far 0 76 0 - 4.9-7.7 HG3 PRO 112 - H VAL 88 far 0 71 0 - 6.1-8.0 QB ARG 48 - H VAL 88 far 0 93 0 - 7.2-9.0 Violated in 7 structures by 0.13 A. Peak 1119 from n15no.peaks (1.72, 8.96, 123.63 ppm; 3.82 A): 1 out of 4 assignments used, quality = 0.70: HB3 LEU 87 + H VAL 88 OK 70 71 100 99 2.3-4.3 4.2=73, 3.9/369=49...(9) HG LEU 89 - H VAL 88 far 2 89 3 - 4.7-7.3 QD LYS 80 - H VAL 88 far 0 65 0 - 8.0-11.4 Violated in 11 structures by 0.19 A. Peak 1120 from n15no.peaks (1.34, 8.96, 123.63 ppm; 4.55 A): 3 out of 5 assignments used, quality = 0.74: HB3 LEU 86 + H VAL 88 OK 46 100 50 91 4.6-6.8 1108/369=64, 3071/362=54...(5) HB3 LEU 89 + H VAL 88 OK 38 99 43 90 4.5-6.5 1131/401=71, 1146/405=50...(6) HB3 LEU 65 + H VAL 88 OK 22 97 30 75 4.5-7.4 2364/4.0=58, ~3140=31...(4) HB3 LEU 62 - H VAL 88 far 0 71 0 - 7.6-9.7 Violated in 11 structures by 0.11 A. Peak 1121 from n15no.peaks (1.11, 8.96, 123.63 ppm; 3.28 A): 1 out of 2 assignments used, quality = 0.99: QG2 VAL 88 + H VAL 88 OK 99 100 100 100 1.6-2.8 3161=89, 676/3.0=54...(15) Violated in 0 structures by 0.00 A. Peak 1122 from n15no.peaks (0.91, 8.96, 123.63 ppm; 3.71 A): 2 out of 5 assignments used, quality = 1.00: QG1 VAL 88 + H VAL 88 OK 100 100 100 100 2.0-3.8 2768=96, 2.1/1121=79...(15) QD2 LEU 86 + H VAL 88 OK 43 81 63 86 3.0-5.6 3049/3098=36, 4.3/362=33...(7) QD1 LEU 93 - H VAL 88 far 0 73 0 - 6.8-9.3 QG2 VAL 77 - H VAL 88 far 0 71 0 - 9.8-12.5 Violated in 0 structures by 0.00 A. Peak 1123 from n15no.peaks (0.74, 8.96, 123.63 ppm; 3.92 A): 2 out of 6 assignments used, quality = 1.00: QD1 LEU 87 + H VAL 88 OK 100 100 100 100 1.4-3.8 3098=61, 2.1/3093=58...(19) QD1 LEU 84 + H VAL 88 OK 35 100 38 94 3.8-5.5 2.3/3015=37, 8320/4.6=35...(10) QD1 LEU 65 - H VAL 88 far 0 95 0 - 4.8-7.1 QD2 LEU 89 - H VAL 88 far 0 100 0 - 5.3-6.7 QD2 LEU 45 - H VAL 88 far 0 97 0 - 8.7-12.4 Violated in 1 structures by 0.00 A. Peak 1124 from n15no.peaks (0.28, 8.96, 123.63 ppm; 5.13 A): 2 out of 4 assignments used, quality = 0.98: QD1 LEU 73 + H VAL 88 OK 97 100 98 100 3.1-6.0 3110/3093=76...(12) QD2 LEU 62 + H VAL 88 OK 35 100 35 99 5.4-6.6 8196/2768=87...(8) HB3 ARG 44 - H VAL 88 far 0 93 0 - 6.9-11.5 Violated in 4 structures by 0.03 A. Peak 1129 from n15no.peaks (2.51, 8.51, 120.96 ppm; 4.02 A): 1 out of 2 assignments used, quality = 0.32: HG2 PRO 112 + H LEU 89 OK 32 60 55 96 3.2-6.0 1.8/3813=57, 2.3/470=49...(9) HB3 CYS 69 - H LEU 89 far 0 100 0 - 6.1-8.5 Violated in 17 structures by 1.13 A. Peak 1130 from n15no.peaks (2.32, 8.51, 120.96 ppm; 3.24 A): 2 out of 5 assignments used, quality = 0.93: HB VAL 88 + H LEU 89 OK 83 100 100 83 1.9-3.9 2.1/3166=39, 4.5=38...(5) QG GLU 99 + H GLN 101 OK 59 75 90 87 3.5-4.9 3450/231=32...(8) HB2 LEU 87 - H LEU 89 far 0 100 0 - 4.7-6.6 QG GLU 125 - H GLN 101 far 0 68 0 - 7.5-14.0 QB GLN 107 - H GLN 101 far 0 58 0 - 8.4-10.3 Violated in 3 structures by 0.02 A. Peak 1131 from n15no.peaks (1.34, 8.51, 120.96 ppm; 3.53 A): 1 out of 5 assignments used, quality = 0.99: HB3 LEU 89 + H LEU 89 OK 99 99 100 99 2.0-3.6 4.0=68, 3.1/3196=43...(15) HB3 LEU 65 - H LEU 89 far 0 97 0 - 4.8-7.2 HB3 LEU 86 - H LEU 89 far 0 100 0 - 5.9-7.1 HB3 LEU 62 - H LEU 89 far 0 71 0 - 6.4-8.6 Violated in 6 structures by 0.01 A. Peak 1132 from n15no.peaks (0.77, 8.51, 120.96 ppm; 3.70 A): 0 out of 6 assignments used, quality = 0.00: QD1 LEU 87 - H LEU 89 poor 13 63 43 49 3.6-5.7 4.7/366=28, 3098/401=23 QD1 LEU 65 - H LEU 89 far 2 93 3 - 4.3-6.6 QD1 LEU 84 - H LEU 89 far 0 63 0 - 5.4-7.5 HG LEU 73 - H LEU 89 far 0 73 0 - 7.6-10.9 QD1 LEU 65 - H GLN 101 far 0 77 0 - 10.0-10.8 Violated in 20 structures by 0.79 A. Peak 1133 from n15no.peaks (0.28, 8.51, 120.96 ppm; 5.10 A): 1 out of 5 assignments used, quality = 0.97: QD2 LEU 62 + H LEU 89 OK 97 100 98 100 3.7-5.7 8214/3.0=94, 8196/4.1=84...(10) QD1 LEU 73 - H LEU 89 far 13 100 13 - 5.2-8.0 QD2 LEU 62 - H GLN 101 far 0 86 0 - 9.1-10.7 HB3 ARG 44 - H LEU 89 far 0 93 0 - 10.0-13.9 Violated in 6 structures by 0.08 A. Peak 1134 from n15no.peaks (2.06, 8.50, 120.82 ppm; 2.98 A): 1 out of 7 assignments used, quality = 0.98: HB2 GLN 101 + H GLN 101 OK 98 99 100 99 2.2-2.5 1.8/1135=64, 3535=46...(20) HG3 GLN 101 - H GLN 101 far 12 97 13 - 2.4-4.7 QB GLU 99 - H GLN 101 far 0 87 0 - 4.5-5.2 HB3 PRO 97 - H GLN 101 far 0 60 0 - 5.0-5.7 QB PRO 75 - H LEU 89 far 0 56 0 - 7.9-11.6 HB2 GLU 125 - H GLN 101 far 0 100 0 - 8.0-15.1 HB3 PRO 58 - H GLN 101 far 0 97 0 - 8.2-11.0 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 14 assignments used, quality = 0.70: HB3 GLN 101 + H GLN 101 OK 70 71 100 99 2.6-3.5 1.8/1134=72, 4.0=48...(16) HB2 ARG 103 - H GLN 101 far 0 83 0 - 4.6-6.8 HB2 LEU 65 - H LEU 89 far 0 46 0 - 4.9-7.5 HB VAL 104 - H GLN 101 far 0 97 0 - 5.2-7.1 HG LEU 93 - H LEU 89 far 0 64 0 - 5.3-9.9 HG LEU 93 - H GLN 101 far 0 81 0 - 5.4-9.7 HB3 PRO 98 - H GLN 101 far 0 95 0 - 5.6-6.6 QB ARG 123 - H GLN 101 far 0 100 0 - 6.3-9.4 HB2 PRO 109 - H LEU 89 far 0 75 0 - 8.4-9.9 QG PRO 75 - H LEU 89 far 0 81 0 - 8.5-12.0 QB GLN 82 - H LEU 89 far 0 60 0 - 8.5-9.9 QB ARG 70 - H LEU 89 far 0 87 0 - 8.5-11.0 HB3 PRO 126 - H GLN 101 far 0 99 0 - 9.2-20.1 HB VAL 104 - H LEU 89 far 0 82 0 - 9.6-12.3 Violated in 5 structures by 0.11 A. Peak 1136 from n15no.peaks (1.82, 8.50, 120.82 ppm; 3.23 A): 1 out of 8 assignments used, quality = 0.99: HB ILE 100 + H GLN 101 OK 99 100 100 99 2.4-3.4 3494=59, 2.1/1677=45...(13) HG2 ARG 103 - H GLN 101 far 0 90 0 - 4.5-8.3 HG3 PRO 112 - H LEU 89 far 0 86 0 - 4.7-7.3 HG LEU 87 - H LEU 89 far 0 84 0 - 5.0-7.3 HG LEU 84 - H LEU 89 far 0 87 0 - 5.5-8.9 HG LEU 86 - H LEU 89 far 0 81 0 - 5.6-7.1 HG2 GLN 91 - H LEU 89 far 0 64 0 - 5.8-7.8 HG2 ARG 123 - H GLN 101 far 0 100 0 - 6.7-9.9 Violated in 6 structures by 0.03 A. Peak 1137 from n15no.peaks (1.57, 8.50, 120.82 ppm; 3.76 A): 2 out of 6 assignments used, quality = 0.99: HG12 ILE 100 + H GLN 101 OK 97 100 98 100 1.8-4.2 2.9/1136=68, 3493=57...(14) HB2 LEU 96 + H GLN 101 OK 58 63 93 100 2.1-5.2 4096/4109=45...(16) HB3 LEU 122 - H GLN 101 far 0 100 0 - 5.9-8.4 QG ARG 66 - H LEU 89 far 0 68 0 - 6.1-9.2 QB ALA 63 - H LEU 89 far 0 60 0 - 9.3-11.3 Violated in 1 structures by 0.00 A. Peak 1138 from n15no.peaks (1.12, 8.50, 120.82 ppm; 3.89 A): 2 out of 4 assignments used, quality = 0.89: QG2 VAL 88 + H LEU 89 OK 83 83 100 100 1.6-4.0 4.1=85, 676/3.6=60...(10) QG1 VAL 119 + H GLN 101 OK 35 65 65 82 3.9-5.2 1610/1677=54...(4) QG1 VAL 119 - H LEU 89 far 0 51 0 - 9.1-10.0 Violated in 0 structures by 0.00 A. Peak 1139 from n15no.peaks (0.89, 8.50, 120.82 ppm; 3.22 A): 5 out of 12 assignments used, quality = 1.00: QD1 ILE 100 + H GLN 101 OK 92 97 98 98 3.6-4.0 3.2/1136=47, 3488/454=38...(11) QQG VAL 104 + H GLN 101 OK 72 85 88 97 3.4-4.1 3501/3.0=48, 1211/467=32...(16) QG1 VAL 88 + H LEU 89 OK 70 74 100 95 1.7-3.1 4.1=48, 2.1/1138=34...(12) HB3 LEU 96 + H GLN 101 OK 47 60 80 98 2.2-5.0 3.1/1140=32, ~3509=24...(20) QG2 ILE 100 + H GLN 101 OK 46 98 48 99 3.1-4.2 2.1/1136=63, 1677=52...(14) QD1 LEU 122 - H GLN 101 far 0 78 0 - 4.3-6.2 QD2 LEU 86 - H LEU 89 far 0 87 0 - 5.0-6.4 QD2 LEU 122 - H GLN 101 far 0 76 0 - 5.1-8.0 QD2 LEU 118 - H GLN 101 far 0 73 0 - 6.2-9.8 QQG VAL 104 - H LEU 89 far 0 68 0 - 6.5-8.1 QD2 LEU 118 - H LEU 89 far 0 58 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 1140 from n15no.peaks (0.54, 8.50, 120.82 ppm; 4.41 A): 1 out of 3 assignments used, quality = 1.00: QD1 LEU 96 + H GLN 101 OK 100 100 100 100 2.2-3.8 3358=81, 3331/3.0=77...(26) QD1 LEU 96 - H LEU 89 far 0 87 0 - 8.0-9.2 Violated in 0 structures by 0.00 A. Peak 1141 from n15no.peaks (-0.09, 8.50, 120.82 ppm; 5.08 A): 1 out of 2 assignments used, quality = 0.92: QD2 LEU 96 + H GLN 101 OK 92 92 100 100 1.9-4.1 2.1/1140=89, 3352=83...(24) QD2 LEU 96 - H LEU 89 far 0 75 0 - 9.1-10.4 Violated in 0 structures by 0.00 A. Peak 1142 from n15no.peaks (3.14, 7.75, 116.53 ppm; 5.07 A): 0 out of 2 assignments used, quality = 0.00: HA CYS 69 - H GLU 90 far 0 68 0 - 8.7-11.2 HD3 ARG 108 - H GLU 90 far 0 100 0 - 9.2-14.9 Violated in 20 structures by 4.51 A. Peak 1143 from n15no.peaks (2.47, 7.75, 116.53 ppm; 3.23 A): 1 out of 2 assignments used, quality = 0.93: QB GLU 90 + H GLU 90 OK 93 100 100 93 2.0-2.4 3.4=84, 1157/403=36...(4) QG GLN 82 - H GLU 90 far 0 63 0 - 9.7-12.2 Violated in 0 structures by 0.00 A. Peak 1144 from n15no.peaks (2.27, 7.75, 116.53 ppm; 3.45 A): 1 out of 2 assignments used, quality = 0.95: HB2 LEU 89 + H GLU 90 OK 95 100 100 95 2.2-3.7 1.8/1146=58, 4.3=52...(6) HG3 GLU 85 - H GLU 90 far 0 98 0 - 4.4-8.8 Violated in 1 structures by 0.01 A. Peak 1145 from n15no.peaks (1.72, 7.75, 116.53 ppm; 3.93 A): 1 out of 3 assignments used, quality = 0.95: HG LEU 89 + H GLU 90 OK 95 97 100 98 2.7-4.8 3.0/1144=68, 3.0/1146=59...(8) HG3 PRO 109 - H GLU 90 far 0 65 0 - 6.3-9.2 Violated in 17 structures by 0.43 A. Peak 1146 from n15no.peaks (1.34, 7.75, 116.53 ppm; 3.96 A): 1 out of 5 assignments used, quality = 0.99: HB3 LEU 89 + H GLU 90 OK 99 99 100 100 2.1-4.2 1.8/1144=87, 4.3=79...(10) HB3 LEU 86 - H GLU 90 far 0 100 0 - 5.2-7.3 HB3 LEU 65 - H GLU 90 far 0 97 0 - 5.9-9.0 HB3 LEU 62 - H GLU 90 far 0 71 0 - 8.6-10.6 Violated in 3 structures by 0.02 A. Peak 1147 from n15no.peaks (0.78, 7.75, 116.53 ppm; 3.90 A): 1 out of 4 assignments used, quality = 0.26: QD2 LEU 93 + H GLU 90 OK 26 90 38 78 4.1-6.9 2.1/1148=60, ~3277=20...(6) QD1 LEU 65 - H GLU 90 far 0 63 0 - 5.2-7.5 HG LEU 73 - H GLU 90 far 0 97 0 - 8.9-11.7 Violated in 20 structures by 1.29 A. Peak 1148 from n15no.peaks (0.95, 7.75, 116.53 ppm; 4.33 A): 1 out of 4 assignments used, quality = 0.57: QD1 LEU 93 + H GLU 90 OK 57 89 73 88 3.3-5.7 2.1/1147=83, ~3277=26 HG LEU 65 - H GLU 90 far 0 68 0 - 5.9-10.0 QD1 LEU 118 - H GLU 90 far 0 83 0 - 8.4-10.3 Violated in 17 structures by 0.65 A. Peak 1149 from n15no.peaks (6.92, 7.92, 119.05 ppm; 4.79 A): 0 out of 4 assignments used, quality = 0.00: QD PHE 92 - H GLN 91 far 17 100 18 - 5.3-6.1 H PHE 50 - H GLN 91 far 0 81 0 - 7.0-8.8 H LEU 96 - H GLN 91 far 0 85 0 - 7.7-8.4 HZ PHE 92 - H GLN 91 far 0 73 0 - 9.6-10.2 Violated in 20 structures by 0.81 A. Peak 1150 from n15no.peaks (7.20, 7.92, 119.05 ppm; 4.22 A): 1 out of 2 assignments used, quality = 0.84: HZ PHE 47 + H GLN 91 OK 84 87 98 99 3.0-5.1 85=73, 8203/1159=54...(11) H LEU 86 - H GLN 91 far 0 99 0 - 6.6-8.2 Violated in 10 structures by 0.16 A. Peak 1151 from n15no.peaks (3.98, 7.92, 119.05 ppm; 3.54 A): 1 out of 5 assignments used, quality = 0.95: HA GLN 91 + H GLN 91 OK 95 95 100 100 2.9-2.9 3.0=100 HA PHE 92 - H GLN 91 far 0 97 0 - 4.9-5.2 HA PRO 112 - H GLN 91 far 0 100 0 - 6.4-7.9 HB3 SER 111 - H GLN 91 far 0 97 0 - 9.1-12.1 HA GLN 105 - H GLN 91 far 0 98 0 - 9.8-12.4 Violated in 0 structures by 0.00 A. Peak 1152 from n15no.peaks (4.20, 7.92, 119.05 ppm; 4.28 A): 0 out of 1 assignment used, quality = 0.00: HA LEU 86 - H GLN 91 far 0 93 0 - 5.2-7.7 Violated in 20 structures by 2.60 A. Peak 1153 from n15no.peaks (0.59, 7.92, 119.05 ppm; 4.71 A): 1 out of 2 assignments used, quality = 0.92: QD2 LEU 65 + H GLN 91 OK 92 100 93 100 3.3-5.7 1171/413=61...(12) HG2 ARG 44 - H GLN 91 far 0 98 0 - 8.7-12.5 Violated in 11 structures by 0.33 A. Peak 1154 from n15no.peaks (0.74, 7.92, 119.05 ppm; 4.06 A): 1 out of 5 assignments used, quality = 0.54: QD1 LEU 65 + H GLN 91 OK 54 99 55 100 3.6-5.8 2.1/1153=56...(12) QD2 LEU 89 - H GLN 91 poor 18 98 28 67 4.1-6.1 4.8/403=40, 3185/1158=38 QD1 LEU 87 - H GLN 91 poor 14 99 30 48 4.3-7.0 8274/85=25, 3098/368=15...(4) QD1 LEU 84 - H GLN 91 far 0 99 0 - 7.7-9.3 QD2 LEU 45 - H GLN 91 far 0 89 0 - 8.4-11.4 Violated in 20 structures by 0.86 A. Peak 1155 from n15no.peaks (1.29, 7.92, 119.05 ppm; 4.21 A): 1 out of 2 assignments used, quality = 0.84: HG3 GLN 91 + H GLN 91 OK 84 95 100 89 4.0-4.7 5.1=57, 8294/1153=43...(4) HB3 LEU 62 - H GLN 91 far 0 78 0 - 7.7-10.3 Violated in 19 structures by 0.31 A. Peak 1156 from n15no.peaks (1.73, 7.92, 119.05 ppm; 3.38 A): 0 out of 4 assignments used, quality = 0.00: HG LEU 89 - H GLN 91 far 0 100 0 - 4.6-6.8 QB LEU 84 - H GLN 91 far 0 65 0 - 6.6-8.4 HB2 LEU 62 - H GLN 91 far 0 73 0 - 7.9-10.6 HG3 PRO 109 - H GLN 91 far 0 83 0 - 7.9-10.4 Violated in 20 structures by 2.40 A. Peak 1157 from n15no.peaks (2.48, 7.92, 119.05 ppm; 3.50 A): 1 out of 2 assignments used, quality = 0.86: QB GLU 90 + H GLN 91 OK 86 98 100 88 2.6-2.9 3.9=70, 1143/403=45, 1164/413=28 HB3 CYS 69 - H GLN 91 far 0 63 0 - 6.3-9.1 Violated in 0 structures by 0.00 A. Peak 1158 from n15no.peaks (3.12, 7.92, 119.05 ppm; 4.20 A): 1 out of 3 assignments used, quality = 0.73: HB2 PHE 92 + H GLN 91 OK 73 95 100 77 4.2-4.6 4.1/413=57, 8286/1154=30...(4) HA CYS 69 - H GLN 91 far 0 100 0 - 8.1-10.2 HD2 ARG 66 - H GLN 91 far 0 68 0 - 10.0-12.1 Violated in 19 structures by 0.22 A. Peak 1159 from n15no.peaks (0.91, 7.92, 119.05 ppm; 3.97 A): 1 out of 5 assignments used, quality = 0.86: QG1 VAL 88 + H GLN 91 OK 86 100 90 96 4.2-4.9 8203/1150=45...(8) QD1 LEU 93 - H GLN 91 far 9 73 13 - 4.5-6.5 QD2 LEU 86 - H GLN 91 far 0 81 0 - 5.5-7.7 HB3 LEU 96 - H GLN 91 far 0 98 0 - 8.1-10.9 QD1 LEU 118 - H GLN 91 far 0 81 0 - 9.1-10.9 Violated in 20 structures by 0.62 A. Peak 1160 from n15no.peaks (1.10, 7.92, 119.05 ppm; 3.93 A): 0 out of 2 assignments used, quality = 0.00: QG2 VAL 88 - H GLN 91 far 2 97 3 - 4.6-5.5 QG1 VAL 119 - H GLN 91 far 0 99 0 - 9.0-9.7 Violated in 20 structures by 1.36 A. Peak 1161 from n15no.peaks (1.29, 6.44, 114.91 ppm; 5.14 A): 1 out of 3 assignments used, quality = 0.98: HG3 GLN 91 + HE22 GLN 91 OK 98 98 100 100 2.1-3.9 3.5=100 HB3 LEU 62 - HE22 GLN 91 far 0 68 0 - 7.3-12.6 QG2 THR 56 - HE22 GLN 91 far 0 100 0 - 7.5-11.3 Violated in 0 structures by 0.00 A. Peak 1162 from n15no.peaks (1.62, 6.44, 114.91 ppm; 4.46 A): 2 out of 6 assignments used, quality = 0.99: QB ALA 95 + HE22 GLN 91 OK 99 99 100 100 1.8-4.6 1719=98, 1720/1.7=87...(6) QG ARG 48 + HE22 GLN 91 OK 34 100 43 81 2.8-7.3 3.4/1995=43, ~414=38...(4) QG ARG 46 - HE22 GLN 91 far 0 63 0 - 7.9-11.5 QG ARG 66 - HE22 GLN 91 far 0 63 0 - 8.4-13.3 QB ALA 43 - HE22 GLN 91 far 0 97 0 - 8.9-12.3 HG LEU 45 - HE22 GLN 91 far 0 100 0 - 9.9-13.9 Violated in 0 structures by 0.00 A. Peak 1163 from n15no.peaks (1.83, 6.44, 114.91 ppm; 4.81 A): 1 out of 4 assignments used, quality = 0.99: HG2 GLN 91 + HE22 GLN 91 OK 99 99 100 100 2.1-3.6 3.5=100 HG LEU 87 - HE22 GLN 91 far 0 78 0 - 7.5-12.4 HG LEU 86 - HE22 GLN 91 far 0 71 0 - 9.2-13.5 HG3 PRO 112 - HE22 GLN 91 far 0 98 0 - 9.8-14.8 Violated in 0 structures by 0.00 A. Peak 1164 from n15no.peaks (2.47, 9.15, 120.25 ppm; 4.98 A): 1 out of 3 assignments used, quality = 0.96: QB GLU 90 + H PHE 92 OK 96 100 100 97 4.5-5.0 1157/413=81, 1143/406=60...(4) HG3 GLN 64 - H PHE 92 far 0 98 0 - 8.9-12.5 HG2 GLU 113 - H PHE 92 far 0 99 0 - 9.6-12.6 Violated in 5 structures by 0.02 A. Peak 1165 from n15no.peaks (2.32, 9.15, 120.25 ppm; 5.12 A): 1 out of 2 assignments used, quality = 0.77: HB VAL 88 + H PHE 92 OK 77 100 83 94 4.7-6.2 2.1/2769=83, 3.0/3158=63 HB2 LEU 87 - H PHE 92 far 0 100 0 - 6.3-8.8 Violated in 17 structures by 0.63 A. Peak 1166 from n15no.peaks (1.90, 9.15, 120.25 ppm; 4.29 A): 1 out of 4 assignments used, quality = 0.22: HB3 PRO 112 + H PHE 92 OK 22 98 28 82 4.5-6.4 3796/2769=44...(6) QB ALA 61 - H PHE 92 far 0 99 0 - 5.8-7.3 HG LEU 96 - H PHE 92 far 0 71 0 - 6.1-9.2 HB3 PRO 109 - H PHE 92 far 0 95 0 - 8.2-9.9 Violated in 20 structures by 1.43 A. Peak 1167 from n15no.peaks (1.72, 9.15, 120.25 ppm; 4.01 A): 0 out of 2 assignments used, quality = 0.00: HG LEU 89 - H PHE 92 far 9 89 10 - 4.7-7.1 HB3 LEU 87 - H PHE 92 far 0 71 0 - 6.4-8.3 Violated in 20 structures by 1.85 A. Peak 1168 from n15no.peaks (1.33, 9.15, 120.25 ppm; 4.60 A): 2 out of 4 assignments used, quality = 0.76: HB3 LEU 65 + H PHE 92 OK 59 90 65 100 3.6-6.6 3.1/2401=70, 3.1/1171=65...(9) HB3 LEU 89 + H PHE 92 OK 41 100 50 82 4.7-5.9 3.0/2935=56, 1146/406=45...(4) HB3 LEU 62 - H PHE 92 far 2 85 3 - 5.5-8.4 HB3 LEU 86 - H PHE 92 far 0 100 0 - 9.4-10.9 Violated in 14 structures by 0.12 A. Peak 1169 from n15no.peaks (0.91, 9.15, 120.25 ppm; 4.34 A): 1 out of 7 assignments used, quality = 1.00: QG1 VAL 88 + H PHE 92 OK 100 100 100 100 3.2-4.6 2769=72, 1159/413=61...(12) QD1 LEU 93 - H PHE 92 poor 17 73 28 83 4.3-6.2 766/421=59, 1179/430=43 HB3 LEU 96 - H PHE 92 far 0 98 0 - 6.1-9.3 QD2 LEU 86 - H PHE 92 far 0 81 0 - 7.2-9.4 QD1 LEU 118 - H PHE 92 far 0 81 0 - 8.1-9.9 QG2 ILE 100 - H PHE 92 far 0 97 0 - 8.6-11.4 QD2 LEU 118 - H PHE 92 far 0 100 0 - 8.9-11.6 Violated in 3 structures by 0.02 A. Peak 1170 from n15no.peaks (0.76, 9.15, 120.25 ppm; 3.71 A): 2 out of 4 assignments used, quality = 0.99: QD1 LEU 65 + H PHE 92 OK 99 99 100 100 2.2-4.3 2401=71, 2394/3.0=62...(18) QD2 LEU 89 + H PHE 92 OK 28 76 43 86 3.7-5.6 3185/429=31, 3.9/2935=30...(9) QD1 LEU 87 - H PHE 92 far 0 81 0 - 5.2-8.4 QD1 LEU 84 - H PHE 92 far 0 81 0 - 8.4-10.4 Violated in 2 structures by 0.01 A. Peak 1171 from n15no.peaks (0.60, 9.15, 120.25 ppm; 4.49 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 65 + H PHE 92 OK 100 100 100 100 2.5-4.9 2.1/2401=81, 3229/3.0=66...(18) Violated in 8 structures by 0.06 A. Peak 1172 from n15no.peaks (0.29, 9.15, 120.25 ppm; 4.88 A): 1 out of 2 assignments used, quality = 0.97: QD2 LEU 62 + H PHE 92 OK 97 100 98 100 3.2-4.6 2317=98, 2361/2401=67...(18) QD1 LEU 73 - H PHE 92 far 0 99 0 - 7.7-10.9 Violated in 1 structures by 0.06 A. Peak 1173 from n15no.peaks (0.28, 8.13, 115.07 ppm; 5.00 A): 1 out of 2 assignments used, quality = 0.94: QD2 LEU 62 + H LEU 93 OK 94 100 95 100 4.4-6.0 147/4.6=64, 2317/421=63...(10) QD1 LEU 73 - H LEU 93 far 0 100 0 - 9.5-12.6 Violated in 8 structures by 0.20 A. Peak 1174 from n15no.peaks (2.35, 7.78, 104.10 ppm; 5.10 A): 1 out of 3 assignments used, quality = 0.55: HG2 GLN 101 + H GLY 94 OK 55 73 83 91 4.9-6.1 3269/1180=51...(6) HB2 LEU 87 - H GLY 94 far 0 76 0 - 8.4-11.0 HB VAL 88 - H GLY 94 far 0 65 0 - 8.7-10.2 Violated in 16 structures by 0.27 A. Peak 1175 from n15no.peaks (2.27, 8.13, 115.07 ppm; 4.84 A): 1 out of 4 assignments used, quality = 0.21: HB2 LEU 89 + H LEU 93 OK 21 100 50 42 4.2-6.6 3.1/3197=24, 369/3294=14 HG3 GLU 85 - H LEU 93 far 0 98 0 - 7.7-12.3 HB VAL 119 - H LEU 93 far 0 100 0 - 8.7-10.1 HG3 GLU 114 - H LEU 93 far 0 100 0 - 9.8-12.8 Violated in 19 structures by 0.74 A. Peak 1176 from n15no.peaks (1.95, 7.78, 104.10 ppm; 3.62 A): 1 out of 4 assignments used, quality = 0.88: HB2 LEU 93 + H GLY 94 OK 88 89 100 99 2.4-3.8 1.8/1178=64, 3280=49...(12) HB3 GLN 101 - H GLY 94 far 0 100 0 - 5.9-8.1 HB VAL 104 - H GLY 94 far 0 87 0 - 7.6-10.0 HB2 LEU 65 - H GLY 94 far 0 100 0 - 8.4-9.6 Violated in 3 structures by 0.03 A. Peak 1177 from n15no.peaks (1.61, 7.78, 104.10 ppm; 4.36 A): 1 out of 3 assignments used, quality = 0.99: QB ALA 95 + H GLY 94 OK 99 99 100 100 4.0-4.5 1725=98, 2.9/431=83...(13) QG ARG 48 - H GLY 94 far 0 96 0 - 6.3-9.8 HG12 ILE 100 - H GLY 94 far 0 60 0 - 9.5-11.5 Violated in 3 structures by 0.02 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 2.4-4.1 1.8/1176=84, 3283=76...(10) HB3 LEU 89 - H GLY 94 far 0 65 0 - 5.7-8.5 HB3 LEU 65 - H GLY 94 far 0 97 0 - 7.9-10.1 Violated in 1 structures by 0.01 A. Peak 1179 from n15no.peaks (0.92, 7.78, 104.10 ppm; 4.17 A): 1 out of 7 assignments used, quality = 0.89: QD1 LEU 93 + H GLY 94 OK 89 89 100 100 3.6-4.7 4.6=76, 2.1/1180=71...(13) HB3 LEU 96 - H GLY 94 far 10 100 10 - 5.0-7.0 QG1 VAL 88 - H GLY 94 far 0 97 0 - 6.5-7.9 QG2 ILE 100 - H GLY 94 far 0 87 0 - 7.6-10.6 QD2 LEU 86 - H GLY 94 far 0 63 0 - 8.0-11.1 QD1 LEU 118 - H GLY 94 far 0 93 0 - 8.1-9.5 QD2 LEU 118 - H GLY 94 far 0 100 0 - 8.3-11.9 Violated in 19 structures by 0.27 A. Peak 1180 from n15no.peaks (0.79, 7.78, 104.10 ppm; 4.24 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 93 + H GLY 94 OK 100 100 100 100 3.8-4.9 4.6=80, 2.1/1179=74...(15) QD1 LEU 89 - H GLY 94 far 10 81 13 - 4.7-8.3 Violated in 7 structures by 0.09 A. Peak 1181 from n15no.peaks (0.55, 7.78, 104.10 ppm; 4.87 A): 1 out of 1 assignment used, quality = 0.77: QD1 LEU 96 + H GLY 94 OK 77 99 78 100 4.5-6.0 3332/3.6=81...(14) Violated in 17 structures by 0.34 A. Peak 1182 from n15no.peaks (2.73, 6.93, 119.17 ppm; 5.27 A): 0 out of 0 assignments used, quality = 0.00: Peak 1183 from n15no.peaks (2.37, 6.93, 119.17 ppm; 4.76 A): 1 out of 4 assignments used, quality = 0.95: HG2 GLN 101 + H LEU 96 OK 95 100 95 100 2.3-5.3 4096/1186=74...(13) QG GLN 105 - H LEU 96 far 0 60 0 - 6.3-9.2 HB2 PRO 58 - H LEU 96 far 0 78 0 - 7.9-10.1 HB2 PRO 98 - H LEU 96 far 0 63 0 - 8.9-9.7 Violated in 1 structures by 0.03 A. Peak 1184 from n15no.peaks (2.03, 6.93, 119.17 ppm; 4.41 A): 2 out of 5 assignments used, quality = 0.83: HG3 GLN 101 + H LEU 96 OK 60 76 80 99 3.8-6.8 1.8/1183=69, 3.9/462=47...(10) HB2 GLN 101 + H LEU 96 OK 57 65 88 99 3.6-4.5 3.0/1183=57, 3.0/462=55...(10) HB3 PRO 97 - H LEU 96 far 0 100 0 - 6.7-7.0 QB GLU 54 - H LEU 96 far 0 96 0 - 8.3-10.4 QB GLU 99 - H LEU 96 far 0 90 0 - 8.8-9.9 Violated in 3 structures by 0.02 A. Peak 1185 from n15no.peaks (1.87, 6.93, 119.17 ppm; 3.38 A): 1 out of 2 assignments used, quality = 0.74: HG LEU 96 + H LEU 96 OK 74 100 75 99 2.0-4.6 2.1/1188=56, 2.1/1189=55...(10) QB ALA 61 - H LEU 96 far 0 81 0 - 6.1-7.3 Violated in 5 structures by 0.23 A. Peak 1186 from n15no.peaks (1.57, 6.93, 119.17 ppm; 3.48 A): 1 out of 2 assignments used, quality = 0.63: HB2 LEU 96 + H LEU 96 OK 63 63 100 100 2.2-3.6 3.8=76, 1.8/1187=64...(14) HG12 ILE 100 - H LEU 96 far 0 100 0 - 6.0-8.4 Violated in 7 structures by 0.02 A. Peak 1187 from n15no.peaks (0.90, 6.93, 119.17 ppm; 3.77 A): 1 out of 6 assignments used, quality = 0.90: HB3 LEU 96 + H LEU 96 OK 90 90 100 100 2.2-3.6 3.8=96, 1.8/1186=81...(16) QD1 ILE 100 - H LEU 96 far 0 73 0 - 5.5-7.3 QG2 ILE 100 - H LEU 96 far 0 100 0 - 5.6-8.0 QD2 LEU 118 - H LEU 96 far 0 97 0 - 7.3-11.4 QD1 LEU 118 - H LEU 96 far 0 63 0 - 8.1-9.4 QG1 VAL 88 - H LEU 96 far 0 100 0 - 8.4-9.4 Violated in 0 structures by 0.00 A. Peak 1188 from n15no.peaks (0.54, 6.93, 119.17 ppm; 3.78 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + H LEU 96 OK 100 100 100 100 3.0-4.3 2.1/1185=78, 2.1/1189=69...(18) Violated in 7 structures by 0.12 A. Peak 1189 from n15no.peaks (-0.08, 6.93, 119.17 ppm; 3.81 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 96 + H LEU 96 OK 99 99 100 100 3.6-4.0 2.1/1185=79, 2.1/1188=70...(17) Violated in 16 structures by 0.12 A. Peak 1190 from n15no.peaks (4.75, 9.55, 117.56 ppm; 4.16 A): 1 out of 1 assignment used, quality = 0.72: HA PRO 97 + H GLU 99 OK 72 87 100 83 3.9-4.1 2.5/3444=41, 2.5/3445=39...(5) Violated in 0 structures by 0.00 A. Peak 1191 from n15no.peaks (2.04, 9.55, 117.56 ppm; 3.26 A): 2 out of 6 assignments used, quality = 0.99: QB GLU 99 + H GLU 99 OK 98 98 100 99 2.2-3.0 3.3=97, 2.1/1192=49...(7) HB3 PRO 97 + H GLU 99 OK 68 100 100 68 3.9-4.0 2.3/1190=42, 3.8/3444=19...(5) HB2 GLN 101 - H GLU 99 far 2 83 3 - 3.8-5.1 HG3 GLN 101 - H GLU 99 far 0 90 0 - 4.4-7.4 QB GLU 54 - H GLU 99 far 0 85 0 - 5.4-9.0 HB2 GLU 125 - H GLU 99 far 0 78 0 - 5.5-15.6 Violated in 0 structures by 0.00 A. Peak 1192 from n15no.peaks (2.36, 9.55, 117.56 ppm; 3.92 A): 1 out of 2 assignments used, quality = 0.66: QG GLU 99 + H GLU 99 OK 66 68 100 97 1.7-3.7 4.3=77, 2.1/1191=50...(5) HG2 GLN 101 - H GLU 99 far 5 97 5 - 4.1-7.4 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 7 assignments used, quality = 1.00: QG2 ILE 100 + H GLU 99 OK 98 98 100 100 4.1-5.6 1612/3.3=88, 4.0/224=78...(9) QD1 ILE 100 + H GLU 99 OK 96 97 100 100 3.3-4.6 2725/3.3=90, 3488/224=76...(9) HB3 LEU 96 - H GLU 99 poor 20 60 33 - 5.3-8.0 QD2 LEU 122 - H GLU 99 poor 15 76 20 - 5.5-8.9 QD1 LEU 122 - H GLU 99 poor 5 78 30 21 5.5-8.0 3994/224=21 QQG VAL 104 - H GLU 99 far 0 85 0 - 6.3-7.1 QD2 LEU 118 - H GLU 99 far 0 73 0 - 8.6-12.2 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 4 assignments used, quality = 0.99: HG2 GLN 101 + HE21 GLN 101 OK 99 100 100 99 2.2-3.4 3.5=80, 3.0/1197=35...(15) QG GLN 105 - HE21 GLN 101 far 6 60 10 - 2.9-7.3 HB2 PRO 98 - HE21 GLN 101 far 0 63 0 - 5.8-9.3 HB2 PRO 58 - HE21 GLN 101 far 0 78 0 - 8.4-11.8 Violated in 1 structures by 0.01 A. Peak 1195 from n15no.peaks (2.50, 7.62, 112.44 ppm; 4.51 A): 0 out of 1 assignment used, quality = 0.00: QB GLU 90 - HE21 GLN 101 far 0 60 0 - 8.2-9.8 Violated in 20 structures by 4.55 A. Peak 1196 from n15no.peaks (2.06, 7.62, 112.44 ppm; 3.40 A): 2 out of 5 assignments used, quality = 1.00: HG3 GLN 101 + HE21 GLN 101 OK 96 97 100 100 2.2-3.5 3.5=91, 1.8/1194=75...(12) HB2 GLN 101 + HE21 GLN 101 OK 95 99 98 98 1.9-3.7 437/1194=56, 1.8/1197=50...(12) HB3 PRO 97 - HE21 GLN 101 far 0 60 0 - 6.0-8.5 QB GLU 99 - HE21 GLN 101 far 0 87 0 - 7.3-9.2 HB3 PRO 58 - HE21 GLN 101 far 0 97 0 - 8.6-11.3 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 7 assignments used, quality = 0.86: HB3 GLN 101 + HE21 GLN 101 OK 86 87 100 99 1.9-4.2 3.0/1194=66, 4.5=61...(13) HG LEU 93 - HE21 GLN 101 poor 18 63 38 76 2.1-7.0 3.0/1199=38, 4.3/455=25...(6) HB VAL 104 - HE21 GLN 101 far 0 100 0 - 5.0-8.7 HB3 PRO 98 - HE21 GLN 101 far 0 83 0 - 5.3-10.0 HB2 ARG 103 - HE21 GLN 101 far 0 65 0 - 6.9-10.5 HB2 PRO 109 - HE21 GLN 101 far 0 78 0 - 8.4-12.0 QB ARG 123 - HE21 GLN 101 far 0 100 0 - 9.2-13.0 Violated in 14 structures by 0.19 A. Peak 1198 from n15no.peaks (1.56, 7.62, 112.44 ppm; 4.34 A): 1 out of 3 assignments used, quality = 0.93: HB2 LEU 96 + HE21 GLN 101 OK 93 93 100 100 1.7-3.6 1206/1.7=69...(15) HG12 ILE 100 - HE21 GLN 101 far 0 85 0 - 5.5-8.0 HB3 LEU 122 - HE21 GLN 101 far 0 97 0 - 9.6-12.2 Violated in 0 structures by 0.00 A. Peak 1199 from n15no.peaks (1.39, 7.62, 112.44 ppm; 4.96 A): 1 out of 3 assignments used, quality = 0.56: HB3 LEU 93 + HE21 GLN 101 OK 56 71 88 90 2.5-5.9 2.9/455=51, ~1205=30...(7) QB ALA 115 - HE21 GLN 101 poor 19 97 20 - 5.5-8.6 HG LEU 62 - HE21 GLN 101 far 0 100 0 - 9.0-12.4 Violated in 8 structures by 0.25 A. Peak 1200 from n15no.peaks (0.90, 7.62, 112.44 ppm; 4.33 A): 2 out of 7 assignments used, quality = 0.91: HB3 LEU 96 + HE21 GLN 101 OK 76 78 98 100 1.8-4.5 1.8/1198=77, 1208/1.7=62...(17) QQG VAL 104 + HE21 GLN 101 OK 62 68 95 95 2.4-5.2 3501/475=52...(9) QG2 ILE 100 - HE21 GLN 101 far 2 100 3 - 4.5-7.6 QD1 ILE 100 - HE21 GLN 101 far 0 87 0 - 5.7-7.2 QD1 LEU 122 - HE21 GLN 101 far 0 60 0 - 6.8-9.0 QD2 LEU 118 - HE21 GLN 101 far 0 89 0 - 8.2-11.4 QG1 VAL 88 - HE21 GLN 101 far 0 98 0 - 8.4-11.0 Violated in 2 structures by 0.01 A. Peak 1201 from n15no.peaks (0.54, 7.62, 112.44 ppm; 4.86 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + HE21 GLN 101 OK 100 100 100 100 1.9-4.2 3324/1194=74...(22) Violated in 0 structures by 0.00 A. Peak 1202 from n15no.peaks (-0.09, 7.62, 112.44 ppm; 5.25 A): 1 out of 1 assignment used, quality = 0.92: QD2 LEU 96 + HE21 GLN 101 OK 92 92 100 100 3.9-5.4 2.1/1201=85, 3.1/1198=82...(18) Violated in 4 structures by 0.07 A. Peak 1203 from n15no.peaks (2.38, 6.71, 112.45 ppm; 3.53 A): 1 out of 4 assignments used, quality = 1.00: HG2 GLN 101 + HE22 GLN 101 OK 100 100 100 100 3.5-4.0 3.5=100 QG GLN 105 - HE22 GLN 101 lone 1 76 45 4 2.0-7.9 ~480=2, 2.3/636=2 HB2 PRO 98 - HE22 GLN 101 far 0 78 0 - 5.3-10.0 HB2 PRO 58 - HE22 GLN 101 far 0 90 0 - 9.4-13.3 Violated in 6 structures by 0.07 A. Peak 1204 from n15no.peaks (2.04, 6.71, 112.45 ppm; 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 38 95 40 100 3.4-4.9 437/3.5=58, 4.5=58...(13) HB3 PRO 97 - HE22 GLN 101 far 0 98 0 - 6.8-10.0 QB GLU 99 - HE22 GLN 101 far 0 100 0 - 8.4-10.0 QB GLU 54 - HE22 GLN 101 far 0 68 0 - 9.8-12.3 Violated in 11 structures by 0.08 A. Peak 1205 from n15no.peaks (1.93, 6.71, 112.45 ppm; 4.34 A): 2 out of 5 assignments used, quality = 0.97: HB3 GLN 101 + HE22 GLN 101 OK 90 90 100 100 3.2-4.9 4.5=92, 3511/3.5=70...(13) HB2 LEU 93 + HE22 GLN 101 OK 68 100 73 93 1.9-6.0 ~1199=47, 3258/1209=33...(9) HB3 ARG 103 - HE22 GLN 101 far 0 87 0 - 6.4-11.9 HG LEU 118 - HE22 GLN 101 far 0 100 0 - 7.1-13.2 HG LEU 122 - HE22 GLN 101 far 0 100 0 - 10.0-14.3 Violated in 4 structures by 0.01 A. Peak 1206 from n15no.peaks (1.56, 6.71, 112.45 ppm; 4.64 A): 1 out of 3 assignments used, quality = 0.79: HB2 LEU 96 + HE22 GLN 101 OK 79 81 98 100 3.5-5.0 1198/1.7=84, 1.8/1208=72...(15) HG12 ILE 100 - HE22 GLN 101 far 0 96 0 - 7.1-9.1 HB3 LEU 122 - HE22 GLN 101 far 0 100 0 - 10.0-13.8 Violated in 10 structures by 0.22 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 poor 19 100 48 41 4.4-9.6 3320/1209=40 HG LEU 62 - HE22 GLN 101 far 0 99 0 - 9.2-13.8 Violated in 18 structures by 1.88 A. Peak 1208 from n15no.peaks (0.90, 6.71, 112.45 ppm; 4.92 A): 1 out of 6 assignments used, quality = 0.84: HB3 LEU 96 + HE22 GLN 101 OK 84 90 93 100 3.4-5.7 1.8/1206=86, ~1198=70...(19) QD1 LEU 118 - HE22 GLN 101 far 5 63 8 - 4.8-10.0 QG2 ILE 100 - HE22 GLN 101 far 2 100 3 - 5.3-8.9 QD1 ILE 100 - HE22 GLN 101 far 0 73 0 - 7.2-8.2 QD2 LEU 118 - HE22 GLN 101 far 0 97 0 - 7.4-12.4 QG1 VAL 88 - HE22 GLN 101 far 0 100 0 - 8.2-11.5 Violated in 7 structures by 0.27 A. Peak 1209 from n15no.peaks (0.55, 6.71, 112.45 ppm; 5.28 A): 1 out of 1 assignment used, quality = 0.99: QD1 LEU 96 + HE22 GLN 101 OK 99 99 100 100 2.8-5.5 1201/1.7=89, 3503/3.5=81...(20) Violated in 4 structures by 0.02 A. Peak 1210 from n15no.peaks (1.46, 8.08, 118.45 ppm; 2.90 A): 1 out of 2 assignments used, quality = 0.96: QB ALA 102 + H ALA 102 OK 96 97 100 99 2.0-2.2 2.9=97, 1794/230=36...(6) HB3 LEU 118 - H ALA 102 far 0 97 0 - 7.0-9.7 Violated in 0 structures by 0.00 A. Peak 1211 from n15no.peaks (0.88, 8.08, 118.45 ppm; 4.03 A): 1 out of 5 assignments used, quality = 0.91: QQG VAL 104 + H ALA 102 OK 91 96 98 98 3.9-4.4 3501/3.6=62, 1586/3.0=54...(12) QD1 LEU 122 - H ALA 102 far 11 92 13 - 3.5-6.5 QG2 ILE 100 - H ALA 102 far 2 90 3 - 4.8-5.9 QD1 ILE 100 - H ALA 102 far 0 100 0 - 5.4-6.0 QD2 LEU 122 - H ALA 102 far 0 90 0 - 5.8-8.1 Violated in 20 structures by 0.14 A. Peak 1212 from n15no.peaks (0.55, 8.08, 118.45 ppm; 5.17 A): 1 out of 1 assignment used, quality = 0.93: QD1 LEU 96 + H ALA 102 OK 93 93 100 100 4.1-5.4 3331/3.6=78...(9) Violated in 4 structures by 0.03 A. Peak 1213 from n15no.peaks (2.06, 8.08, 118.45 ppm; 3.23 A): 2 out of 6 assignments used, quality = 0.98: HB2 GLN 101 + H ALA 102 OK 97 100 100 97 2.4-3.9 1.8/1214=64, 3533=49...(10) HG3 GLN 101 + H ALA 102 OK 41 100 43 98 2.6-4.5 3.0/1214=47, 4089/3.6=36...(12) QB GLU 99 - H ALA 102 far 0 97 0 - 5.3-5.9 HB3 PRO 97 - H ALA 102 far 0 78 0 - 7.1-7.7 HB2 GLU 125 - H ALA 102 far 0 100 0 - 8.6-16.2 QG PRO 126 - H ALA 102 far 0 97 0 - 10.0-18.1 Violated in 14 structures by 0.11 A. Peak 1214 from n15no.peaks (1.94, 8.08, 118.45 ppm; 3.43 A): 1 out of 7 assignments used, quality = 0.95: HB3 GLN 101 + H ALA 102 OK 95 97 100 97 2.1-3.6 1.8/1213=54, 3530=53...(11) HB3 ARG 103 - H ALA 102 far 7 73 10 - 4.2-6.3 HB VAL 104 - H ALA 102 far 0 71 0 - 5.5-7.2 HG LEU 122 - H ALA 102 far 0 99 0 - 6.0-9.9 HB2 LEU 93 - H ALA 102 far 0 97 0 - 6.6-8.8 HB3 GLU 125 - H ALA 102 far 0 100 0 - 8.2-14.9 HG LEU 118 - H ALA 102 far 0 99 0 - 9.1-11.0 Violated in 1 structures by 0.01 A. Peak 1215 from n15no.peaks (2.39, 8.58, 118.94 ppm; 3.35 A): 1 out of 5 assignments used, quality = 0.97: QG GLN 105 + H GLN 105 OK 97 98 100 99 2.2-3.7 2.1/1216=77, 3605=74...(10) HG2 GLN 101 - H GLN 105 far 0 89 0 - 4.4-6.6 HB2 PRO 98 - H GLN 105 far 0 99 0 - 9.0-10.9 HB2 PRO 58 - H GLN 105 far 0 100 0 - 9.3-12.0 HG2 GLU 114 - H GLN 105 far 0 100 0 - 9.3-12.8 Violated in 14 structures by 0.07 A. Peak 1216 from n15no.peaks (2.10, 8.58, 118.94 ppm; 2.86 A): 1 out of 6 assignments used, quality = 0.96: QB GLN 105 + H GLN 105 OK 96 100 100 96 2.1-2.2 3.3=67, 2.1/1215=48...(8) HB2 LEU 118 - H GLN 105 far 0 76 0 - 5.5-7.2 HG2 PRO 109 - H GLN 105 far 0 99 0 - 5.8-8.1 QB GLU 114 - H GLN 105 far 0 90 0 - 8.7-11.5 HG3 PRO 97 - H GLN 105 far 0 100 0 - 8.8-10.8 HB3 PRO 58 - H GLN 105 far 0 76 0 - 9.6-12.2 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 5 assignments used, quality = 0.00: HG LEU 93 - H GLN 105 far 7 99 8 - 3.5-7.7 HB2 ARG 103 - H GLN 105 far 0 99 0 - 4.6-5.7 HB2 PRO 109 - H GLN 105 far 0 96 0 - 6.8-8.3 HB3 PRO 98 - H GLN 105 far 0 93 0 - 9.4-10.8 QB ARG 123 - H GLN 105 far 0 60 0 - 9.8-12.7 Violated in 20 structures by 1.18 A. Peak 1218 from n15no.peaks (1.44, 8.58, 118.94 ppm; 4.46 A): 1 out of 1 assignment used, quality = 0.95: QB ALA 102 + H GLN 105 OK 95 97 100 99 4.7-5.3 2.1/513=87, 1794/495=63...(5) Violated in 20 structures by 0.44 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 1.7-2.1 3.5=79, 2.8/494=56...(12) QD1 LEU 122 - H GLN 105 far 0 99 0 - 4.8-6.4 QG2 ILE 100 - H GLN 105 far 0 76 0 - 4.9-7.4 QD2 LEU 122 - H GLN 105 far 0 98 0 - 6.3-8.4 QD1 ILE 100 - H GLN 105 far 0 100 0 - 7.5-8.5 Violated in 0 structures by 0.00 A. Peak 1220 from n15no.peaks (0.55, 8.58, 118.94 ppm; 4.70 A): 1 out of 1 assignment used, quality = 0.99: QD1 LEU 96 + H GLN 105 OK 99 99 100 100 3.9-4.6 3591/1219=86, 3359=80...(9) Violated in 0 structures by 0.00 A. Peak 1221 from n15no.peaks (2.38, 7.26, 110.68 ppm; 3.29 A): 2 out of 3 assignments used, quality = 0.93: QG GLN 105 + HE21 GLN 105 OK 90 90 100 100 2.1-3.5 2.3=100 HG2 GLN 101 + HE21 GLN 105 OK 27 97 48 58 2.0-5.2 3269/1342=22, ~1229=21...(7) HB2 PRO 98 - HE21 GLN 105 far 0 92 0 - 5.4-10.1 Violated in 0 structures by 0.00 A. Peak 1222 from n15no.peaks (2.08, 7.26, 110.68 ppm; 4.03 A): 1 out of 7 assignments used, quality = 0.97: QB GLN 105 + HE21 GLN 105 OK 97 97 100 100 1.8-3.2 4.0=100 HB2 GLN 101 - HE21 GLN 105 poor 17 63 45 62 3.6-6.4 ~1229=25, 3.0/1221=17...(8) HG2 PRO 109 - HE21 GLN 105 far 0 81 0 - 6.2-10.6 HG3 PRO 98 - HE21 GLN 105 far 0 89 0 - 7.7-11.8 HG3 PRO 97 - HE21 GLN 105 far 0 92 0 - 8.0-10.4 QB GLU 114 - HE21 GLN 105 far 0 60 0 - 9.5-14.7 HB3 PRO 58 - HE21 GLN 105 far 0 97 0 - 9.8-15.0 Violated in 0 structures by 0.00 A. Peak 1223 from n15no.peaks (1.43, 7.26, 110.68 ppm; 5.10 A): 1 out of 2 assignments used, quality = 0.87: QB ALA 102 + HE21 GLN 105 OK 87 87 100 100 4.2-5.2 2.1/496=84, ~4095=69...(7) QB ALA 115 - HE21 GLN 105 far 6 76 8 - 5.7-9.7 Violated in 7 structures by 0.02 A. Peak 1224 from n15no.peaks (0.92, 7.26, 110.68 ppm; 4.38 A): 1 out of 6 assignments used, quality = 0.75: QD1 LEU 93 + HE21 GLN 105 OK 75 89 85 99 2.3-6.0 2.1/1342=65, 3273/2.3=56...(8) HB3 LEU 96 - HE21 GLN 105 poor 12 100 45 27 3.8-8.7 1230/1.7=16...(3) QG2 ILE 100 - HE21 GLN 105 far 4 87 5 - 5.2-9.6 QD1 LEU 118 - HE21 GLN 105 far 0 93 0 - 5.3-8.5 QD2 LEU 118 - HE21 GLN 105 far 0 100 0 - 6.1-11.0 QG1 VAL 88 - HE21 GLN 105 far 0 97 0 - 9.8-13.2 Violated in 4 structures by 0.21 A. Peak 1226 from n15no.peaks (2.09, 8.07, 106.66 ppm; 4.50 A): 1 out of 4 assignments used, quality = 1.00: QB GLN 105 + H GLY 106 OK 100 100 100 100 2.2-3.5 3.7=100 HB2 LEU 118 - H GLY 106 far 0 60 0 - 6.3-8.2 HG2 PRO 109 - H GLY 106 far 0 93 0 - 7.1-9.3 QB GLU 114 - H GLY 106 far 0 78 0 - 9.4-12.4 Violated in 0 structures by 0.00 A. Peak 1227 from n15no.peaks (2.38, 8.07, 106.66 ppm; 5.32 A): 1 out of 2 assignments used, quality = 0.76: QG GLN 105 + H GLY 106 OK 76 76 100 100 2.1-4.6 4.7=100 HG2 GLN 101 - H GLY 106 far 0 100 0 - 6.6-9.2 Violated in 0 structures by 0.00 A. Peak 1228 from n15no.peaks (2.38, 6.70, 110.68 ppm; 3.72 A): 2 out of 6 assignments used, quality = 0.94: QG GLN 105 + HE22 GLN 105 OK 90 90 100 100 2.8-3.5 2.3=100 HG2 GLN 101 + HE22 GLN 105 OK 35 97 45 79 2.0-6.0 1.8/1229=39...(9) HB2 PRO 98 - HE22 GLN 105 far 0 92 0 - 6.3-11.4 HG2 GLU 114 - HE22 GLN 105 far 0 99 0 - 9.7-16.8 HG2 GLU 85 - HE22 GLN 105 far 0 99 0 - 9.8-17.8 HB2 PRO 58 - HE22 GLN 105 far 0 98 0 - 9.9-15.3 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 5 assignments used, quality = 0.35: HG3 GLN 101 + HE22 GLN 105 OK 35 97 55 67 2.1-6.8 4100=29, 1.8/1228=25...(7) HB2 GLN 101 - HE22 GLN 105 poor 18 99 35 51 3.6-7.6 3.0/1228=20, 3.0/4100=19...(6) HB3 PRO 58 - HE22 GLN 105 far 0 97 0 - 9.1-16.6 QB GLU 99 - HE22 GLN 105 far 0 87 0 - 9.2-12.2 HB3 PRO 97 - HE22 GLN 105 far 0 60 0 - 9.5-12.6 Violated in 15 structures by 0.84 A. Peak 1230 from n15no.peaks (0.92, 6.70, 110.68 ppm; 4.70 A): 2 out of 6 assignments used, quality = 0.83: QD1 LEU 93 + HE22 GLN 105 OK 77 89 88 100 1.7-7.1 1224/1.7=74, 2.1/1231=68...(9) HB3 LEU 96 + HE22 GLN 105 OK 24 100 45 52 3.6-9.8 390/521=18, 3316/1229=16...(5) QG2 ILE 100 - HE22 GLN 105 far 4 87 5 - 5.4-10.7 QD1 LEU 118 - HE22 GLN 105 lone 0 93 45 1 4.9-9.3 QD2 LEU 118 - HE22 GLN 105 far 0 100 0 - 5.8-11.7 QG1 VAL 88 - HE22 GLN 105 far 0 97 0 - 8.7-14.3 Violated in 3 structures by 0.14 A. Peak 1231 from n15no.peaks (0.80, 6.70, 110.68 ppm; 5.03 A): 1 out of 2 assignments used, quality = 0.87: QD2 LEU 93 + HE22 GLN 105 OK 87 100 88 100 2.1-8.5 1342/1.7=78, 2.1/1230=64...(11) QD1 LEU 89 - HE22 GLN 105 far 12 93 13 - 5.3-12.3 Violated in 1 structures by 0.17 A. Peak 1232 from n15no.peaks (2.43, 7.46, 118.05 ppm; 3.55 A): 1 out of 1 assignment used, quality = 0.97: QG GLN 107 + H GLN 107 OK 97 99 100 98 1.9-4.0 2.1/1233=76, 4.3=56...(11) Violated in 7 structures by 0.12 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 2.1-2.8 3.3=95, 2.1/1232=56...(5) QG GLU 99 - H GLN 107 far 0 92 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 1234 from n15no.peaks (1.98, 7.46, 118.05 ppm; 3.28 A): 0 out of 5 assignments used, quality = 0.00: HB2 ARG 103 - H GLN 107 far 0 83 0 - 4.9-7.1 HB VAL 104 - H GLN 107 far 0 97 0 - 5.3-5.9 HB2 PRO 109 - H GLN 107 far 0 92 0 - 6.2-7.4 HG LEU 93 - H GLN 107 far 0 81 0 - 6.4-10.0 HB3 GLN 101 - H GLN 107 far 0 71 0 - 8.2-10.2 Violated in 20 structures by 1.68 A. Peak 1235 from n15no.peaks (0.90, 7.46, 118.05 ppm; 3.96 A): 1 out of 6 assignments used, quality = 0.60: QQG VAL 104 + H GLN 107 OK 60 68 100 88 3.6-4.5 2.3/528=63, 3.5/509=37...(8) QD1 LEU 122 - H GLN 107 far 3 60 5 - 4.8-7.5 QD2 LEU 118 - H GLN 107 far 0 89 0 - 5.0-6.2 QG2 ILE 100 - H GLN 107 far 0 100 0 - 7.0-9.0 QD1 ILE 100 - H GLN 107 far 0 87 0 - 9.5-10.7 HB3 LEU 96 - H GLN 107 far 0 78 0 - 9.5-10.9 Violated in 7 structures by 0.10 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 2.3-3.4 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 2 assignments used, quality = 0.00: QG GLU 99 - HE21 GLN 107 far 0 99 0 - 7.9-14.0 QG GLU 125 - HE21 GLN 107 far 0 68 0 - 9.5-14.4 Violated in 20 structures by 7.02 A. Peak 1238 from n15no.peaks (1.98, 7.49, 112.33 ppm; 4.21 A): 2 out of 5 assignments used, quality = 0.78: HB VAL 104 + HE21 GLN 107 OK 68 97 73 97 3.4-6.4 3.0/489=59, 1243/1.7=49...(8) HB2 PRO 109 + HE21 GLN 107 OK 32 92 55 63 2.9-5.9 3689/3915=31...(8) HB2 ARG 103 - HE21 GLN 107 lone 5 83 28 20 2.7-9.8 3.0/507=12, 3543/1240=5 HG LEU 93 - HE21 GLN 107 far 0 81 0 - 7.2-10.6 HB3 GLN 101 - HE21 GLN 107 far 0 71 0 - 9.3-13.4 Violated in 4 structures by 0.07 A. Peak 1239 from n15no.peaks (1.46, 7.49, 112.33 ppm; 4.93 A): 1 out of 2 assignments used, quality = 0.97: HB3 LEU 118 + HE21 GLN 107 OK 97 97 100 100 1.9-5.4 3.1/3915=73, 3586/489=53...(11) QB ALA 102 - HE21 GLN 107 far 0 97 0 - 6.7-11.2 Violated in 2 structures by 0.03 A. Peak 1240 from n15no.peaks (0.90, 7.49, 112.33 ppm; 3.77 A): 2 out of 7 assignments used, quality = 0.95: QD2 LEU 118 + HE21 GLN 107 OK 86 89 98 100 1.9-4.1 3934/2.3=60, 3915=54...(16) QQG VAL 104 + HE21 GLN 107 OK 61 68 93 97 3.2-4.7 2.3/489=54, 1.9/1238=40...(15) QD1 LEU 122 - HE21 GLN 107 lone 2 60 43 8 2.7-8.3 452/489=3, 3559/507=3 QG2 ILE 100 - HE21 GLN 107 far 0 100 0 - 5.1-9.6 QD1 ILE 100 - HE21 GLN 107 far 0 87 0 - 7.9-11.7 HB3 LEU 96 - HE21 GLN 107 far 0 78 0 - 9.0-12.1 QG1 VAL 88 - HE21 GLN 107 far 0 98 0 - 9.7-12.5 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 2 assignments used, quality = 0.00: QG GLU 99 - HE22 GLN 107 far 0 99 0 - 6.9-14.4 QG GLU 125 - HE22 GLN 107 far 0 68 0 - 8.2-14.1 Violated in 20 structures by 6.11 A. Peak 1242 from n15no.peaks (2.45, 6.90, 112.33 ppm; 3.78 A): 1 out of 1 assignment used, quality = 0.92: QG GLN 107 + HE22 GLN 107 OK 92 92 100 100 2.2-3.5 2.3=100 Violated in 0 structures by 0.00 A. Peak 1243 from n15no.peaks (1.98, 6.90, 112.33 ppm; 4.55 A): 2 out of 6 assignments used, quality = 0.91: HB VAL 104 + HE22 GLN 107 OK 87 97 90 99 3.5-6.3 3.0/488=66, 1238/1.7=56...(10) HB2 PRO 109 + HE22 GLN 107 OK 28 92 45 68 2.7-7.5 3689/3914=34...(7) HB2 ARG 103 - HE22 GLN 107 lone 6 83 50 15 2.3-9.0 ~507=10, 1238/1.7=4, 3543/3579=2 HG LEU 93 - HE22 GLN 107 far 0 81 0 - 6.6-11.2 HB3 GLN 101 - HE22 GLN 107 far 0 71 0 - 8.6-13.1 QB ARG 123 - HE22 GLN 107 far 0 100 0 - 8.8-14.1 Violated in 2 structures by 0.04 A. Peak 1244 from n15no.peaks (0.90, 6.90, 112.33 ppm; 3.85 A): 2 out of 6 assignments used, quality = 0.99: QD2 LEU 118 + HE22 GLN 107 OK 96 97 100 100 1.7-4.6 3934/2.3=68, 3915/1.7=57...(12) QD1 LEU 118 + HE22 GLN 107 OK 61 63 98 99 1.8-3.7 2.1/3914=52, 3936/2.3=44...(15) QG2 ILE 100 - HE22 GLN 107 far 5 100 5 - 3.9-9.7 QD1 ILE 100 - HE22 GLN 107 far 0 73 0 - 6.5-12.2 HB3 LEU 96 - HE22 GLN 107 far 0 90 0 - 8.1-12.2 QG1 VAL 88 - HE22 GLN 107 far 0 100 0 - 9.6-13.6 Violated in 0 structures by 0.00 A. Peak 1245 from n15no.peaks (2.42, 8.02, 116.42 ppm; 4.85 A): 1 out of 2 assignments used, quality = 0.95: QG GLN 107 + H ARG 108 OK 95 95 100 100 1.9-4.4 4.3=100 QG GLN 105 - H ARG 108 far 5 71 8 - 5.2-8.7 Violated in 0 structures by 0.00 A. Peak 1246 from n15no.peaks (2.33, 8.02, 116.42 ppm; 4.34 A): 0 out of 0 assignments used, quality = 0.00: Peak 1247 from n15no.peaks (2.12, 8.02, 116.42 ppm; 4.89 A): 1 out of 6 assignments used, quality = 0.78: HG2 PRO 109 + H ARG 108 OK 78 83 100 94 4.6-5.6 2.3/501=91, 1.8/1249=17...(4) QB GLU 114 - H ARG 108 poor 11 96 48 23 5.3-8.4 3880/1251=16, 3880/1251=8 HB2 LEU 118 - H ARG 108 far 2 100 3 - 5.6-7.0 QG GLU 53 - H ARG 408 far 0 65 0 - 8.4-46.9 QG GLU 90 - H ARG 108 far 0 93 0 - 9.4-14.1 QB GLU 85 - H ARG 108 far 0 100 0 - 9.5-12.0 Violated in 14 structures by 0.33 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 - 5.7-6.9 HB3 ARG 103 - H ARG 108 far 0 100 0 - 6.5-9.7 HB2 LEU 93 - H ARG 108 far 0 97 0 - 7.1-11.1 HG LEU 122 - H ARG 108 far 0 93 0 - 9.0-11.4 Violated in 20 structures by 1.95 A. Peak 1249 from n15no.peaks (1.78, 8.02, 116.42 ppm; 4.07 A): 2 out of 2 assignments used, quality = 0.96: HB2 ARG 108 + H ARG 108 OK 95 95 100 100 2.9-4.0 4.0=100 HG3 PRO 109 + H ARG 108 OK 21 63 38 89 4.3-5.6 2.3/501=72, 1.8/1247=48...(4) Violated in 0 structures by 0.00 A. Peak 1250 from n15no.peaks (1.58, 8.02, 116.42 ppm; 3.79 A): 0 out of 0 assignments used, quality = 0.00: Peak 1251 from n15no.peaks (0.91, 8.02, 116.42 ppm; 4.84 A): 2 out of 6 assignments used, quality = 0.99: QD2 LEU 118 + H ARG 108 OK 97 100 100 97 4.0-5.4 3933/4.0=72, 3934/4.3=65...(5) QD1 LEU 118 + H ARG 108 OK 78 81 100 97 2.8-3.8 3935/4.0=60, 3940/501=58...(9) QD1 LEU 93 - H ARG 108 poor 16 73 30 73 4.5-6.8 3279/500=45, 3275/4.8=40...(4) QG2 ILE 100 - H ARG 108 far 0 97 0 - 7.7-10.3 HB3 LEU 96 - H ARG 108 far 0 98 0 - 9.8-12.1 QG1 VAL 88 - H ARG 108 far 0 100 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 1252 from n15no.peaks (2.38, 8.92, 107.40 ppm; 5.04 A): 1 out of 4 assignments used, quality = 0.91: HG2 GLU 114 + H GLY 110 OK 91 95 98 99 3.6-5.7 3867/560=67, 3868/537=67...(8) HG2 GLU 85 - H GLY 110 far 7 95 8 - 3.2-10.5 QG GLN 105 - H GLY 110 far 0 76 0 - 7.6-9.7 HG2 GLN 101 - H GLY 110 far 0 100 0 - 9.7-12.9 Violated in 13 structures by 0.25 A. Peak 1253 from n15no.peaks (2.24, 8.92, 107.40 ppm; 4.58 A): 1 out of 5 assignments used, quality = 0.22: HB2 LEU 89 + H GLY 110 OK 22 71 43 73 4.5-6.5 3.1/1258=40, ~3713=32...(4) HG3 GLU 114 - H GLY 110 poor 18 60 30 - 4.6-7.0 HG3 GLU 85 - H GLY 110 far 11 87 13 - 3.9-10.0 HG3 GLU 113 - H GLY 110 far 0 89 0 - 7.5-10.3 HG3 GLU 81 - H GLY 110 far 0 81 0 - 8.5-14.8 Violated in 20 structures by 1.04 A. Peak 1254 from n15no.peaks (2.11, 8.92, 107.40 ppm; 3.76 A): 2 out of 7 assignments used, quality = 0.98: HG2 PRO 109 + H GLY 110 OK 94 99 100 95 1.7-3.8 2.3/1255=59, 3.8/560=54...(8) QB GLU 114 + H GLY 110 OK 70 100 73 97 3.7-5.4 3857/537=56, 3856/560=47...(13) QB GLU 85 - H GLY 110 far 5 97 5 - 4.4-7.6 QG GLU 90 - H GLY 110 far 0 63 0 - 6.4-11.0 QB GLN 105 - H GLY 110 far 0 89 0 - 6.5-9.5 HB2 LEU 118 - H GLY 110 far 0 98 0 - 8.1-9.2 HB2 PRO 112 - H GLY 110 far 0 93 0 - 8.8-9.5 Violated in 0 structures by 0.00 A. Peak 1255 from n15no.peaks (1.91, 8.92, 107.40 ppm; 4.08 A): 1 out of 7 assignments used, quality = 0.65: HB3 PRO 109 + H GLY 110 OK 65 65 100 100 2.0-3.4 4.1=100 HB3 GLU 81 - H GLY 110 far 0 68 0 - 5.8-13.4 HG LEU 118 - H GLY 110 far 0 81 0 - 6.8-7.6 HB2 LEU 93 - H GLY 110 far 0 89 0 - 7.0-10.3 HB3 PRO 112 - H GLY 110 far 0 100 0 - 7.9-8.8 HB3 GLU 113 - H GLY 110 far 0 100 0 - 9.3-10.4 HB3 ARG 103 - H GLY 110 far 0 100 0 - 9.6-12.6 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 1.7-3.8 2.3/1255=87, 3.8/560=81...(14) HB2 ARG 108 - H GLY 110 poor 9 99 40 23 4.2-7.1 3.0/561=20, 1017/560=2 QB LEU 84 - H GLY 110 far 0 93 0 - 7.7-11.9 QD LYS 80 - H GLY 110 far 0 63 0 - 8.8-16.8 HB2 LEU 86 - H GLY 110 far 0 100 0 - 9.0-12.2 Violated in 0 structures by 0.00 A. Peak 1257 from n15no.peaks (0.91, 8.92, 107.40 ppm; 5.33 A): 3 out of 6 assignments used, quality = 0.94: QD1 LEU 118 + H GLY 110 OK 78 81 100 97 4.6-5.2 3924/3693=65...(8) QD2 LEU 118 + H GLY 110 OK 52 100 55 95 5.4-6.4 3879/1252=61...(5) QD1 LEU 93 + H GLY 110 OK 47 73 93 69 3.5-6.2 3270/1256=31...(5) QG1 VAL 88 - H GLY 110 far 12 100 13 - 6.0-9.1 QD2 LEU 86 - H GLY 110 far 0 81 0 - 7.7-10.9 QG2 ILE 100 - H GLY 110 far 0 97 0 - 9.4-12.0 Violated in 0 structures by 0.00 A. Peak 1258 from n15no.peaks (0.81, 8.92, 107.40 ppm; 4.84 A): 2 out of 2 assignments used, quality = 0.99: QD1 LEU 89 + H GLY 110 OK 99 99 100 100 1.9-5.1 3194/537=71, 3.1/1253=69...(7) QD2 LEU 93 + H GLY 110 OK 46 97 78 61 4.2-6.7 3266/1256=30...(5) Violated in 0 structures by 0.00 A. Peak 1259 from n15no.peaks (2.39, 7.45, 111.47 ppm; 4.18 A): 2 out of 5 assignments used, quality = 0.98: HG2 GLU 114 + H SER 111 OK 97 100 98 100 2.2-3.3 2.5/3857=79, 3868=76...(7) HG2 GLU 85 + H SER 111 OK 22 100 23 97 3.0-7.9 3039=69, 1.8/3036=67...(4) HG2 GLU 81 - H SER 111 far 0 68 0 - 6.2-11.8 QG GLN 105 - H SER 111 far 0 98 0 - 9.5-11.4 HB2 PRO 58 - H SER 111 far 0 100 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 1260 from n15no.peaks (2.11, 7.45, 111.47 ppm; 3.10 A): 2 out of 7 assignments used, quality = 0.99: QB GLU 114 + H SER 111 OK 97 100 100 97 2.3-3.5 3857=66, 1282/566=33...(13) HG2 PRO 109 + H SER 111 OK 56 99 65 87 2.6-4.6 2.3/1261=43, 1.8/1262=32...(10) QB GLU 85 - H SER 111 far 7 97 8 - 3.3-6.0 QG GLU 90 - H SER 111 far 0 63 0 - 6.6-11.0 HB2 PRO 112 - H SER 111 far 0 93 0 - 7.0-7.1 QB GLN 105 - H SER 111 far 0 89 0 - 8.3-11.4 HB2 LEU 118 - H SER 111 far 0 98 0 - 8.5-9.5 Violated in 3 structures by 0.02 A. Peak 1261 from n15no.peaks (1.89, 7.45, 111.47 ppm; 3.86 A): 1 out of 4 assignments used, quality = 1.00: HB3 PRO 109 + H SER 111 OK 100 100 100 100 2.2-2.3 2.3/553=67, 2.3/1262=53...(15) HB3 PRO 112 - H SER 111 far 0 78 0 - 6.4-6.7 QB ARG 66 - H SER 111 far 0 71 0 - 7.7-10.4 HB2 LYS 80 - H SER 111 far 0 95 0 - 8.5-13.9 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 7 assignments used, quality = 0.80: HG3 PRO 109 + H SER 111 OK 80 81 100 100 2.8-4.7 2.3/1261=84, 3.8/553=62...(14) QB LEU 84 - H SER 111 far 0 93 0 - 6.2-10.0 QD LYS 80 - H SER 111 far 0 63 0 - 6.7-14.9 HB2 ARG 108 - H SER 111 far 0 99 0 - 6.7-8.9 HB2 LEU 86 - H SER 111 far 0 100 0 - 8.6-11.3 HB2 LEU 62 - H SER 111 far 0 89 0 - 9.2-10.9 QE MET 83 - H SER 111 far 0 100 0 - 9.8-13.3 Violated in 2 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 = 0.89: QB ALA 115 + H SER 111 OK 89 90 100 99 3.0-4.0 1284/566=74...(14) HG LEU 62 - H SER 111 far 0 63 0 - 7.4-9.7 Violated in 0 structures by 0.00 A. Peak 1264 from n15no.peaks (0.79, 7.45, 111.47 ppm; 3.73 A): 1 out of 2 assignments used, quality = 0.77: QD1 LEU 89 + H SER 111 OK 77 81 98 98 1.8-4.4 3737/3.0=55, 3194=53...(9) QD2 LEU 93 - H SER 111 far 12 100 13 - 4.4-7.9 Violated in 4 structures by 0.09 A. Peak 1265 from n15no.peaks (0.92, 7.45, 111.47 ppm; 4.62 A): 3 out of 6 assignments used, quality = 0.81: QD1 LEU 118 + H SER 111 OK 64 93 73 94 5.2-5.6 3924/553=52...(11) QD1 LEU 93 + H SER 111 OK 29 89 50 66 4.6-7.6 3270/1262=36...(6) QG1 VAL 88 + H SER 111 OK 26 97 30 91 4.7-7.3 3030/3036=53...(4) QD2 LEU 118 - H SER 111 far 2 100 3 - 5.3-6.4 QD2 LEU 86 - H SER 111 far 0 63 0 - 8.0-10.6 QG2 ILE 100 - H SER 111 far 0 87 0 - 9.6-12.1 Violated in 7 structures by 0.04 A. Peak 1266 from n15no.peaks (2.48, 8.93, 117.42 ppm; 3.81 A): 1 out of 3 assignments used, quality = 0.92: HG2 GLU 113 + H GLU 113 OK 92 92 100 100 2.0-3.3 1.8/1267=79, 3818=68...(11) HG2 GLN 59 - H GLU 113 far 0 78 0 - 6.9-10.7 QB GLU 90 - H GLU 113 far 0 98 0 - 9.5-11.5 Violated in 0 structures by 0.00 A. Peak 1267 from n15no.peaks (2.23, 8.93, 117.42 ppm; 3.63 A): 1 out of 2 assignments used, quality = 1.00: HG3 GLU 113 + H GLU 113 OK 100 100 100 100 1.9-3.6 1.8/1266=68, 3820=67...(11) HG3 GLU 81 - H GLU 113 far 0 99 0 - 5.1-11.6 Violated in 2 structures by 0.00 A. Peak 1268 from n15no.peaks (2.04, 8.93, 117.42 ppm; 3.18 A): 1 out of 1 assignment used, quality = 0.64: HB2 GLU 113 + H GLU 113 OK 64 65 100 98 2.3-2.8 1.8/1269=57, 4.0=49...(10) Violated in 0 structures by 0.00 A. Peak 1269 from n15no.peaks (1.91, 8.93, 117.42 ppm; 3.12 A): 2 out of 5 assignments used, quality = 0.95: HB3 GLU 113 + H GLU 113 OK 94 96 100 98 3.6-3.6 1.8/1268=67, 3827=54...(9) HB3 PRO 112 + H GLU 113 OK 23 100 25 93 3.9-4.3 3.9=50, 3.0/549=39...(11) HB3 PRO 109 - H GLU 113 far 0 83 0 - 5.1-6.7 HG LEU 118 - H GLU 113 far 0 63 0 - 7.7-8.3 QB ALA 61 - H GLU 113 far 0 95 0 - 8.4-9.6 Violated in 20 structures by 0.28 A. Peak 1270 from n15no.peaks (1.39, 8.93, 117.42 ppm; 4.76 A): 1 out of 3 assignments used, quality = 0.97: QB ALA 115 + H GLU 113 OK 97 97 100 100 4.6-4.9 2.9/543=71, 982/544=59...(12) HG LEU 62 - H GLU 113 far 15 100 15 - 3.9-7.2 HB3 LEU 93 - H GLU 113 far 0 71 0 - 9.3-13.1 Violated in 11 structures by 0.05 A. Peak 1271 from n15no.peaks (1.26, 8.93, 117.42 ppm; 4.72 A): 1 out of 1 assignment used, quality = 0.97: QB ALA 116 + H GLU 113 OK 97 97 100 100 4.3-4.7 1663=96, 1623/3.0=87...(13) Violated in 0 structures by 0.00 A. Peak 1272 from n15no.peaks (0.88, 8.93, 117.42 ppm; 5.01 A): 0 out of 2 assignments used, quality = 0.00: QQG VAL 104 - H GLU 113 far 0 100 0 - 7.0-8.2 QD2 LEU 86 - H GLU 113 far 0 95 0 - 8.8-11.9 Violated in 20 structures by 2.47 A. Peak 1273 from n15no.peaks (0.77, 8.93, 117.42 ppm; 5.14 A): 0 out of 3 assignments used, quality = 0.00: QD1 LEU 65 - H GLU 113 far 0 93 0 - 6.5-8.2 QD1 LEU 84 - H GLU 113 far 0 63 0 - 7.3-9.9 QD1 LEU 87 - H GLU 113 far 0 63 0 - 7.9-10.9 Violated in 20 structures by 1.82 A. Peak 1274 from n15no.peaks (0.49, 8.93, 117.42 ppm; 4.66 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 62 + H GLU 113 OK 100 100 100 100 3.1-4.7 3837/3.0=77, 2307=77...(16) Violated in 1 structures by 0.00 A. Peak 1275 from n15no.peaks (0.29, 8.93, 117.42 ppm; 4.84 A): 1 out of 2 assignments used, quality = 0.98: QD2 LEU 62 + H GLU 113 OK 98 98 100 100 3.5-4.6 2316=94, 2.1/1274=80...(18) QD1 LEU 73 - H GLU 113 far 0 93 0 - 9.0-11.4 Violated in 0 structures by 0.00 A. Peak 1276 from n15no.peaks (2.41, 7.83, 120.84 ppm; 3.42 A): 1 out of 5 assignments used, quality = 0.78: HG2 GLU 114 + H GLU 114 OK 78 78 100 100 1.9-3.7 2.5/1277=70, 3869=68...(9) HG2 GLU 85 - H GLU 114 far 0 78 0 - 5.7-9.9 HG2 GLU 81 - H GLU 114 far 0 100 0 - 6.2-11.7 HB2 PRO 58 - H GLU 114 far 0 85 0 - 7.8-9.6 QG GLN 107 - H GLU 114 far 0 68 0 - 8.1-10.8 Violated in 4 structures by 0.05 A. Peak 1277 from n15no.peaks (2.10, 7.83, 120.84 ppm; 2.91 A): 1 out of 8 assignments used, quality = 0.88: QB GLU 114 + H GLU 114 OK 88 90 100 98 2.1-2.8 3.4=63, 2.5/1276=44...(12) HB2 PRO 112 - H GLU 114 far 0 100 0 - 5.1-5.6 QB GLU 85 - H GLU 114 far 0 71 0 - 5.4-8.3 HG2 PRO 109 - H GLU 114 far 0 99 0 - 5.6-7.2 HB3 PRO 58 - H GLU 114 far 0 76 0 - 7.8-9.6 HB2 LEU 118 - H GLU 114 far 0 76 0 - 8.3-9.2 QB GLN 59 - H GLU 114 far 0 96 0 - 8.6-10.4 QB PRO 75 - H GLU 114 far 0 98 0 - 10.0-14.3 Violated in 0 structures by 0.00 A. Peak 1278 from n15no.peaks (0.90, 7.83, 120.84 ppm; 4.61 A): 1 out of 5 assignments used, quality = 0.22: QD2 LEU 118 + H GLU 114 OK 22 89 25 99 5.1-5.9 3882/3.0=72...(9) QG1 VAL 88 - H GLU 114 far 0 98 0 - 5.6-6.5 QQG VAL 104 - H GLU 114 far 0 68 0 - 6.1-7.1 QD1 LEU 122 - H GLU 114 far 0 60 0 - 9.5-12.3 QG2 ILE 100 - H GLU 114 far 0 100 0 - 9.5-11.3 Violated in 20 structures by 1.01 A. Peak 1279 from n15no.peaks (0.76, 7.83, 120.84 ppm; 4.61 A): 1 out of 4 assignments used, quality = 0.63: QD2 LEU 89 + H GLU 114 OK 63 76 85 97 4.2-6.5 1287/534=81...(5) QD1 LEU 65 - H GLU 114 far 0 99 0 - 7.9-9.5 QD1 LEU 84 - H GLU 114 far 0 81 0 - 9.1-11.7 QD1 LEU 87 - H GLU 114 far 0 81 0 - 9.5-12.2 Violated in 10 structures by 0.37 A. Peak 1280 from n15no.peaks (1.91, 7.83, 120.84 ppm; 3.38 A): 2 out of 6 assignments used, quality = 0.94: HB3 GLU 113 + H GLU 114 OK 91 100 100 92 3.6-4.1 4.2=50, 3827/535=40...(5) HB3 PRO 109 + H GLU 114 OK 34 65 70 75 3.5-5.0 1283/534=44, ~3856=18...(8) HB3 GLU 81 - H GLU 114 far 0 68 0 - 4.3-10.1 HB3 PRO 112 - H GLU 114 far 0 100 0 - 5.7-6.1 HG LEU 118 - H GLU 114 far 0 81 0 - 5.9-6.5 QB ALA 61 - H GLU 114 far 0 83 0 - 9.2-10.5 Violated in 13 structures by 0.07 A. Peak 1281 from n15no.peaks (2.40, 7.95, 121.30 ppm; 4.10 A): 1 out of 5 assignments used, quality = 0.92: HG2 GLU 114 + H ALA 115 OK 92 92 100 100 2.5-4.2 2.5/1282=85, 3870=83...(14) HG2 GLU 85 - H ALA 115 far 0 92 0 - 6.4-10.1 HB2 PRO 58 - H ALA 115 far 0 96 0 - 6.6-8.1 HG2 GLU 81 - H ALA 115 far 0 96 0 - 8.1-13.4 QG GLN 105 - H ALA 115 far 0 100 0 - 9.4-11.8 Violated in 4 structures by 0.04 A. Peak 1282 from n15no.peaks (2.10, 7.95, 121.30 ppm; 3.14 A): 1 out of 7 assignments used, quality = 0.97: QB GLU 114 + H ALA 115 OK 97 98 100 99 2.3-3.1 3859=65, 1277/534=53...(16) HG2 PRO 109 - H ALA 115 poor 20 100 20 - 3.6-5.4 HB2 PRO 112 - H ALA 115 far 0 99 0 - 5.3-6.0 QB GLU 85 - H ALA 115 far 0 87 0 - 6.1-8.5 HB2 LEU 118 - H ALA 115 far 0 90 0 - 6.2-7.3 QB GLN 105 - H ALA 115 far 0 97 0 - 8.6-11.5 QB GLN 59 - H ALA 115 far 0 100 0 - 8.8-10.3 Violated in 0 structures by 0.00 A. Peak 1283 from n15no.peaks (1.90, 7.95, 121.30 ppm; 3.48 A): 1 out of 7 assignments used, quality = 0.94: HB3 PRO 109 + H ALA 115 OK 94 95 100 100 2.1-3.3 1.8/3704=63, 2.3/573=44...(19) HB3 PRO 112 - H ALA 115 far 0 98 0 - 5.5-6.1 HB3 GLU 113 - H ALA 115 far 0 85 0 - 5.5-6.0 HB3 ARG 103 - H ALA 115 far 0 89 0 - 8.4-12.0 QB ALA 61 - H ALA 115 far 0 99 0 - 8.5-9.5 HG LEU 96 - H ALA 115 far 0 71 0 - 8.5-11.2 HB2 LYS 80 - H ALA 115 far 0 68 0 - 9.3-14.6 Violated in 0 structures by 0.00 A. Peak 1284 from n15no.peaks (1.42, 7.95, 121.30 ppm; 2.83 A): 1 out of 2 assignments used, quality = 0.89: QB ALA 115 + H ALA 115 OK 89 90 100 99 2.1-2.2 2.9=90, 3.7/565=31...(16) HG LEU 62 - H ALA 115 far 0 63 0 - 4.9-7.4 Violated in 0 structures by 0.00 A. Peak 1285 from n15no.peaks (1.26, 7.95, 121.30 ppm; 3.77 A): 1 out of 1 assignment used, quality = 0.88: QB ALA 116 + H ALA 115 OK 88 89 100 99 4.0-4.3 2.9/565=68, 3842/567=47...(11) Violated in 20 structures by 0.33 A. Peak 1286 from n15no.peaks (0.91, 7.95, 121.30 ppm; 4.08 A): 2 out of 6 assignments used, quality = 0.99: QD2 LEU 118 + H ALA 115 OK 97 100 98 100 3.7-4.8 3917=98, 3937/3.0=65...(18) QD1 LEU 118 + H ALA 115 OK 81 81 100 100 3.8-4.4 2.1/3917=71, 2.1/3913=61...(17) QG1 VAL 88 - H ALA 115 far 0 100 0 - 5.2-6.5 QD1 LEU 93 - H ALA 115 far 0 73 0 - 5.6-8.2 QG2 ILE 100 - H ALA 115 far 0 97 0 - 7.6-9.6 HB3 LEU 96 - H ALA 115 far 0 98 0 - 9.2-11.1 Violated in 0 structures by 0.00 A. Peak 1287 from n15no.peaks (0.76, 7.95, 121.30 ppm; 3.70 A): 1 out of 3 assignments used, quality = 0.68: QD2 LEU 89 + H ALA 115 OK 68 76 93 97 3.1-5.3 1680/2.9=72, 979/565=42...(8) QD1 LEU 65 - H ALA 115 far 0 99 0 - 7.0-9.0 QD1 LEU 87 - H ALA 115 far 0 81 0 - 9.5-12.0 Violated in 7 structures by 0.21 A. Peak 1288 from n15no.peaks (0.49, 7.95, 121.30 ppm; 4.79 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 62 + H ALA 115 OK 100 100 100 100 3.8-4.7 8310=99, 8301/1285=76...(12) Violated in 0 structures by 0.00 A. Peak 1289 from n15no.peaks (2.78, 7.76, 120.22 ppm; 4.69 A): 1 out of 2 assignments used, quality = 0.60: HB2 ASP 120 + H ALA 117 OK 60 73 83 99 4.9-6.0 3900/2.9=62, ~1485=58...(7) QB TYR 52 - H ALA 117 far 0 100 0 - 10.0-11.0 Violated in 20 structures by 0.60 A. Peak 1290 from n15no.peaks (2.40, 7.76, 120.22 ppm; 4.89 A): 1 out of 2 assignments used, quality = 0.73: HB2 PRO 58 + H ALA 117 OK 73 100 75 98 4.8-6.3 2132/1294=76...(5) HG2 GLU 114 - H ALA 117 far 10 99 10 - 4.9-6.9 Violated in 20 structures by 0.45 A. Peak 1291 from n15no.peaks (2.24, 7.76, 120.22 ppm; 4.41 A): 0 out of 5 assignments used, quality = 0.00: HG3 GLU 114 - H ALA 117 poor 15 60 25 - 4.5-6.4 HG2 PRO 58 - H ALA 117 far 10 83 13 - 5.2-6.1 HB VAL 119 - H ALA 117 far 5 60 8 - 5.2-7.6 HG3 GLU 113 - H ALA 117 far 0 89 0 - 5.6-8.2 HB2 LEU 89 - H ALA 117 far 0 71 0 - 8.9-12.1 Violated in 19 structures by 0.42 A. Peak 1292 from n15no.peaks (2.12, 7.76, 120.22 ppm; 4.06 A): 1 out of 6 assignments used, quality = 0.56: QB GLU 114 + H ALA 117 OK 56 96 63 93 4.6-5.3 2.5/577=73, 3860/533=40...(8) HB2 LEU 118 - H ALA 117 far 0 100 0 - 5.1-5.9 HG2 PRO 109 - H ALA 117 far 0 83 0 - 6.2-8.5 QB GLN 59 - H ALA 117 far 0 90 0 - 6.7-8.4 HB2 PRO 112 - H ALA 117 far 0 63 0 - 7.1-8.1 QB GLU 85 - H ALA 117 far 0 100 0 - 9.7-12.0 Violated in 20 structures by 0.83 A. Peak 1293 from n15no.peaks (1.93, 7.76, 120.22 ppm; 4.28 A): 1 out of 6 assignments used, quality = 0.97: HG LEU 118 + H ALA 117 OK 97 99 100 97 3.4-3.5 3912/574=79, 974/533=45...(7) HB3 GLU 113 - H ALA 117 far 0 98 0 - 5.6-6.3 HB3 ARG 103 - H ALA 117 far 0 97 0 - 7.4-10.9 HG LEU 122 - H ALA 117 far 0 99 0 - 8.0-8.9 HB3 PRO 112 - H ALA 117 far 0 85 0 - 8.0-8.8 HB3 GLU 81 - H ALA 117 far 0 96 0 - 9.0-15.1 Violated in 0 structures by 0.00 A. Peak 1294 from n15no.peaks (1.25, 7.76, 120.22 ppm; 3.11 A): 1 out of 1 assignment used, quality = 0.99: QB ALA 116 + H ALA 117 OK 99 100 100 100 2.7-3.0 1659=90, 2.9/533=49...(12) Violated in 0 structures by 0.00 A. Peak 1295 from n15no.peaks (1.40, 7.76, 120.22 ppm; 3.72 A): 1 out of 2 assignments used, quality = 0.90: QB ALA 115 + H ALA 117 OK 90 100 93 97 4.3-4.5 982/533=62, 4.6/1294=41...(10) HG LEU 62 - H ALA 117 far 0 99 0 - 5.8-8.4 Violated in 20 structures by 0.79 A. Peak 1296 from n15no.peaks (1.52, 7.76, 120.22 ppm; 2.67 A): 1 out of 2 assignments used, quality = 1.00: QB ALA 117 + H ALA 117 OK 100 100 100 100 2.0-2.1 1695=100, 1694/574=44...(8) QB ALA 63 - H ALA 117 far 0 71 0 - 8.7-10.7 Violated in 0 structures by 0.00 A. Peak 1297 from n15no.peaks (0.90, 7.76, 120.22 ppm; 4.40 A): 2 out of 5 assignments used, quality = 0.98: QD2 LEU 118 + H ALA 117 OK 95 97 100 98 3.2-3.8 3916/574=82, 2.1/1293=76...(5) QD1 LEU 118 + H ALA 117 OK 58 63 100 93 4.2-4.9 2.1/1293=76, 4.8/574=61...(4) QG2 ILE 100 - H ALA 117 far 0 100 0 - 6.7-7.9 QG1 VAL 88 - H ALA 117 far 0 100 0 - 8.0-9.0 QD1 ILE 100 - H ALA 117 far 0 73 0 - 8.1-10.0 Violated in 0 structures by 0.00 A. Peak 1298 from n15no.peaks (1.12, 7.76, 120.22 ppm; 4.55 A): 1 out of 2 assignments used, quality = 0.46: QG1 VAL 119 + H ALA 117 OK 46 65 83 85 4.5-5.9 8239/574=52, 3883/3.6=40...(5) QG2 VAL 88 - H ALA 117 far 0 98 0 - 9.8-11.2 Violated in 18 structures by 0.59 A. Peak 1299 from n15no.peaks (0.49, 7.76, 120.22 ppm; 5.09 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 62 + H ALA 117 OK 100 100 100 100 4.2-5.1 1619/1294=95, 978/533=75...(8) Violated in 1 structures by 0.00 A. Peak 1300 from n15no.peaks (1.96, 7.80, 119.44 ppm; 2.92 A): 2 out of 13 assignments used, quality = 0.94: QB ARG 123 + H ARG 123 OK 93 96 100 97 2.1-2.8 3.4=63, 2.5/3565=33...(13) HG LEU 118 + H LEU 118 OK 20 24 100 83 1.7-1.9 888/3.0=21, ~887=19...(10) HG LEU 122 - H ARG 123 poor 13 65 20 - 2.2-4.7 HB3 GLU 125 - H ARG 123 far 0 68 0 - 4.6-7.1 HB2 PRO 109 - H LEU 118 far 0 22 0 - 4.6-5.2 HB VAL 104 - H LEU 118 far 0 46 0 - 4.6-6.2 HG LEU 122 - H LEU 118 far 0 24 0 - 5.7-6.8 HB3 PRO 126 - H ARG 123 far 0 83 0 - 7.3-12.1 HB VAL 104 - H ARG 123 far 0 100 0 - 7.5-10.5 QB ARG 123 - H LEU 118 far 0 41 0 - 8.0-9.3 HG LEU 118 - H ARG 123 far 0 65 0 - 8.1-9.2 HB3 GLU 125 - H LEU 118 far 0 26 0 - 9.3-13.7 HB3 GLN 101 - H LEU 118 far 0 42 0 - 9.6-12.4 Violated in 0 structures by 0.00 A. Peak 1301 from n15no.peaks (1.82, 7.80, 119.44 ppm; 3.19 A): 2 out of 10 assignments used, quality = 0.99: HG2 ARG 123 + H ARG 123 OK 99 100 100 99 1.9-3.3 2.5/1300=52, 3565=50...(12) HB2 LEU 122 + H ARG 123 OK 64 73 95 92 2.4-4.2 3.0/3985=44, 4.0/593=35...(8) HB ILE 100 - H ARG 123 far 2 98 3 - 4.0-7.1 HB3 ARG 124 - H ARG 123 far 0 71 0 - 4.4-6.5 HG2 ARG 103 - H LEU 118 far 0 43 0 - 5.1-10.8 HG2 ARG 103 - H ARG 123 far 0 98 0 - 5.9-8.9 HB2 LEU 122 - H LEU 118 far 0 28 0 - 6.1-8.0 HB ILE 100 - H LEU 118 far 0 43 0 - 6.9-8.6 HG2 ARG 123 - H LEU 118 far 0 46 0 - 7.7-8.6 HB3 ARG 124 - H LEU 118 far 0 27 0 - 9.7-13.6 Violated in 0 structures by 0.00 A. Peak 1302 from n15no.peaks (0.88, 7.80, 119.44 ppm; 3.65 A): 4 out of 10 assignments used, quality = 0.93: QG2 ILE 100 + H ARG 123 OK 57 76 95 79 2.6-4.9 1675/593=24, 4039/3.4=24...(10) QD1 ILE 100 + H ARG 123 OK 54 100 65 84 3.4-5.4 3484/3.0=35, 2729/612=34...(11) QD2 LEU 122 + H ARG 123 OK 43 98 45 97 2.6-4.9 934/3.6=59, 3991/593=47...(8) QD1 LEU 122 + H ARG 123 OK 36 99 38 97 3.9-5.2 3995/593=54, 933/3.6=50...(7) QQG VAL 104 - H LEU 118 poor 9 46 20 - 3.4-5.7 QD1 LEU 122 - H LEU 118 far 6 44 13 - 4.4-6.9 QG2 ILE 100 - H LEU 118 far 0 29 0 - 5.2-6.5 QD2 LEU 122 - H LEU 118 far 0 43 0 - 6.5-7.4 QQG VAL 104 - H ARG 123 far 0 100 0 - 6.6-8.3 QD1 ILE 100 - H LEU 118 far 0 46 0 - 7.1-8.8 Violated in 0 structures by 0.00 A. Peak 1303 from n15no.peaks (2.12, 7.83, 119.62 ppm; 3.41 A): 1 out of 9 assignments used, quality = 0.99: HB2 LEU 118 + H LEU 118 OK 99 100 100 99 2.8-3.4 4.0=63, 3.0/3912=48...(13) QB GLU 114 - H LEU 118 far 0 100 0 - 4.8-6.3 HG2 PRO 109 - H LEU 118 far 0 95 0 - 5.5-7.9 HB2 LEU 118 - H ARG 123 far 0 46 0 - 6.6-8.3 HG3 PRO 97 - H ARG 123 far 0 34 0 - 6.7-8.8 QB GLN 59 - H LEU 118 far 0 98 0 - 8.3-9.9 QB GLN 105 - H LEU 118 far 0 73 0 - 8.9-10.5 HB2 PRO 112 - H LEU 118 far 0 81 0 - 9.0-9.8 QB GLN 59 - H ARG 123 far 0 43 0 - 10.0-11.0 Violated in 2 structures by 0.00 A. Peak 1304 from n15no.peaks (1.52, 7.83, 119.62 ppm; 3.17 A): 1 out of 5 assignments used, quality = 0.99: QB ALA 117 + H LEU 118 OK 99 100 100 99 2.5-3.0 1694=97, 1695/574=68 QB ALA 117 - H ARG 123 far 0 46 0 - 7.2-8.3 HB2 LEU 96 - H ARG 123 far 0 24 0 - 8.7-11.1 QG ARG 108 - H LEU 118 far 0 97 0 - 9.2-10.8 HB2 LEU 96 - H LEU 118 far 0 65 0 - 9.6-10.6 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 1.9-2.4 3916=85, 887/3.0=63...(11) QD1 LEU 118 + H LEU 118 OK 80 81 100 100 2.9-3.6 2.1/3916=61, 3921=61...(13) QG2 ILE 100 + H ARG 123 OK 28 42 95 69 2.6-4.9 1675/593=24, 4039/3.4=15...(10) QG2 ILE 100 - H LEU 118 far 0 97 0 - 5.2-6.5 QD2 LEU 118 - H ARG 123 far 0 46 0 - 6.1-8.5 QD1 LEU 93 - H LEU 118 far 0 73 0 - 6.6-9.3 HB3 LEU 96 - H ARG 123 far 0 43 0 - 7.6-11.5 QD1 LEU 118 - H ARG 123 far 0 32 0 - 7.9-8.8 QG1 VAL 88 - H LEU 118 far 0 100 0 - 8.9-10.2 QD1 LEU 93 - H ARG 123 far 0 28 0 - 9.4-12.8 HB3 LEU 96 - H LEU 118 far 0 98 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 1306 from n15no.peaks (3.08, 7.90, 119.43 ppm; 5.45 A): 0 out of 2 assignments used, quality = 0.00: HB3 PHE 92 - H VAL 119 far 0 57 0 - 8.3-9.8 HB2 PHE 92 - H VAL 119 far 0 81 0 - 8.3-9.4 Violated in 20 structures by 2.65 A. Peak 1307 from n15no.peaks (2.77, 7.90, 119.43 ppm; 4.27 A): 0 out of 1 assignment used, quality = 0.00: QB TYR 52 - H VAL 119 far 0 97 0 - 8.4-9.2 Violated in 20 structures by 4.78 A. Peak 1308 from n15no.peaks (2.45, 7.90, 119.43 ppm; 4.29 A): 0 out of 3 assignments used, quality = 0.00: QG GLN 107 - H VAL 119 far 0 92 0 - 5.9-8.4 HG3 GLN 59 - H VAL 119 far 0 100 0 - 7.8-9.9 HG2 GLU 113 - H VAL 119 far 0 96 0 - 9.9-12.2 Violated in 20 structures by 2.80 A. Peak 1309 from n15no.peaks (2.25, 7.90, 119.43 ppm; 3.19 A): 1 out of 6 assignments used, quality = 0.89: HB VAL 119 + H VAL 119 OK 89 90 100 98 2.2-3.6 3967=74, 2.1/1312=67...(8) HG2 PRO 58 - H VAL 119 far 2 99 3 - 3.9-4.9 HG3 GLU 114 - H VAL 119 far 0 90 0 - 6.6-10.0 HG2 PRO 97 - H VAL 119 far 0 57 0 - 8.4-10.5 QG GLU 54 - H VAL 119 far 0 97 0 - 8.9-11.3 HG3 GLU 113 - H VAL 119 far 0 57 0 - 9.7-11.9 Violated in 16 structures by 0.32 A. Peak 1310 from n15no.peaks (2.15, 7.90, 119.43 ppm; 3.39 A): 1 out of 1 assignment used, quality = 0.66: HB2 LEU 118 + H VAL 119 OK 66 71 100 94 2.3-4.0 1.8/1311=68, 4.0/531=44...(6) Violated in 5 structures by 0.14 A. Peak 1311 from n15no.peaks (1.49, 7.90, 119.43 ppm; 3.50 A): 1 out of 1 assignment used, quality = 0.70: HB3 LEU 118 + H VAL 119 OK 70 73 100 96 2.5-4.0 1.8/1310=75, 4.0/531=47...(5) Violated in 15 structures by 0.28 A. Peak 1312 from n15no.peaks (1.09, 7.90, 119.43 ppm; 3.03 A): 1 out of 1 assignment used, quality = 0.99: QG1 VAL 119 + H VAL 119 OK 99 99 100 100 1.7-2.8 3969=98, 2.1/1309=58...(13) Violated in 0 structures by 0.00 A. Peak 1313 from n15no.peaks (0.92, 7.90, 119.43 ppm; 3.28 A): 3 out of 6 assignments used, quality = 0.91: QD1 LEU 118 + H VAL 119 OK 71 99 78 92 3.3-4.3 3.1/1310=47, 3.1/1311=45...(7) QD2 LEU 118 + H VAL 119 OK 52 97 58 93 2.1-4.2 887/3.6=48, 3.1/1310=47...(5) QG2 ILE 100 + H VAL 119 OK 36 71 73 70 3.3-4.3 1610/4.0=28...(7) QD1 LEU 93 - H VAL 119 far 0 97 0 - 5.5-8.8 HB3 LEU 96 - H VAL 119 far 0 100 0 - 7.1-8.5 QG1 VAL 88 - H VAL 119 far 0 87 0 - 9.2-10.1 Violated in 16 structures by 0.12 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 4.1-4.6 3319/1312=82...(9) Violated in 4 structures by 0.07 A. Peak 1315 from n15no.peaks (-0.08, 7.90, 119.43 ppm; 5.05 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 96 + H VAL 119 OK 99 99 100 100 4.5-5.3 3949/1312=91, 3351=87...(9) Violated in 4 structures by 0.04 A. Peak 1316 from n15no.peaks (2.76, 7.97, 105.36 ppm; 3.61 A): 0 out of 0 assignments used, quality = 0.00: Peak 1317 from n15no.peaks (2.27, 7.97, 105.36 ppm; 4.45 A): 2 out of 5 assignments used, quality = 0.90: HG2 PRO 58 + H GLY 121 OK 85 99 93 93 4.6-5.1 1489/1495=56...(4) HB VAL 119 + H GLY 121 OK 31 100 33 95 4.9-5.8 3968/597=67, 3.0/621=61 QG GLU 54 - H GLY 121 far 0 100 0 - 8.3-11.3 HG3 GLU 114 - H GLY 121 far 0 100 0 - 9.1-12.4 HG2 PRO 97 - H GLY 121 far 0 90 0 - 9.8-11.8 Violated in 18 structures by 0.22 A. Peak 1318 from n15no.peaks (1.93, 7.97, 105.36 ppm; 4.29 A): 1 out of 4 assignments used, quality = 1.00: HG LEU 122 + H GLY 121 OK 100 100 100 100 3.7-4.4 1324/592=81, 4003/2.5=66...(11) HB3 GLU 125 - H GLY 121 far 5 100 5 - 4.9-10.4 HG LEU 118 - H GLY 121 far 0 100 0 - 5.7-6.4 HB3 ARG 103 - H GLY 121 far 0 87 0 - 6.2-8.5 Violated in 6 structures by 0.03 A. Peak 1319 from n15no.peaks (1.86, 7.97, 105.36 ppm; 4.33 A): 1 out of 3 assignments used, quality = 0.88: HB2 LEU 122 + H GLY 121 OK 88 89 100 100 4.3-4.8 1326/592=83, 3.0/1318=63...(11) HG LEU 96 - H GLY 121 far 0 98 0 - 9.2-10.7 QB ALA 61 - H GLY 121 far 0 63 0 - 9.6-10.2 Violated in 18 structures by 0.19 A. Peak 1320 from n15no.peaks (1.52, 7.97, 105.36 ppm; 4.75 A): 1 out of 1 assignment used, quality = 0.94: QB ALA 117 + H GLY 121 OK 94 100 100 94 4.2-5.2 1487/1493=62...(3) Violated in 7 structures by 0.09 A. Peak 1321 from n15no.peaks (1.11, 7.97, 105.36 ppm; 5.07 A): 1 out of 1 assignment used, quality = 0.82: QG1 VAL 119 + H GLY 121 OK 82 83 100 99 4.7-5.4 4.1/597=80, 3.2/621=74...(6) Violated in 15 structures by 0.13 A. Peak 1322 from n15no.peaks (0.89, 7.97, 105.36 ppm; 4.18 A): 3 out of 7 assignments used, quality = 0.88: QG2 ILE 100 + H GLY 121 OK 63 98 75 86 4.2-5.4 1675/592=44...(5) QD1 LEU 122 + H GLY 121 OK 58 78 75 99 4.3-5.6 2.1/1318=69, 3.1/1319=57...(9) QD2 LEU 122 + H GLY 121 OK 21 76 28 98 4.0-5.6 2.1/1318=69, 3.1/1319=57...(8) QD2 LEU 118 - H GLY 121 far 4 73 5 - 5.0-5.6 QQG VAL 104 - H GLY 121 far 0 85 0 - 5.9-7.5 QD1 ILE 100 - H GLY 121 far 0 97 0 - 6.0-7.1 HB3 LEU 96 - H GLY 121 far 0 60 0 - 9.5-11.8 Violated in 0 structures by 0.00 A. Peak 1323 from n15no.peaks (2.73, 7.64, 120.60 ppm; 4.85 A): 1 out of 1 assignment used, quality = 0.93: HB3 ASP 120 + H LEU 122 OK 93 95 100 99 4.7-5.2 1493/592=76, 3.0/614=73...(4) Violated in 15 structures by 0.12 A. Peak 1324 from n15no.peaks (1.93, 7.64, 120.60 ppm; 2.88 A): 1 out of 4 assignments used, quality = 0.99: HG LEU 122 + H LEU 122 OK 99 99 100 100 1.9-2.9 2.1/3995=46, 3.0/1326=45...(16) HB3 GLU 125 - H LEU 122 far 0 99 0 - 4.5-8.3 HB3 ARG 103 - H LEU 122 far 0 97 0 - 5.0-7.0 HG LEU 118 - H LEU 122 far 0 99 0 - 6.5-7.7 Violated in 3 structures by 0.01 A. Peak 1326 from n15no.peaks (1.86, 7.64, 120.60 ppm; 2.90 A): 1 out of 3 assignments used, quality = 0.88: HB2 LEU 122 + H LEU 122 OK 88 89 100 99 2.3-2.6 1.8/1327=58, 3.0/1324=46...(20) HG LEU 96 - H LEU 122 far 0 98 0 - 8.3-10.4 QB ALA 61 - H LEU 122 far 0 63 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 1327 from n15no.peaks (1.58, 7.64, 120.60 ppm; 3.20 A): 1 out of 2 assignments used, quality = 0.98: HB3 LEU 122 + H LEU 122 OK 98 98 100 100 3.6-3.7 1.8/1326=78, 3.0/1324=56...(18) HG12 ILE 100 - H LEU 122 far 0 100 0 - 4.4-8.0 Violated in 20 structures by 0.41 A. Peak 1328 from n15no.peaks (1.09, 7.64, 120.60 ppm; 4.72 A): 1 out of 1 assignment used, quality = 0.99: QG1 VAL 119 + H LEU 122 OK 99 100 100 99 4.7-5.3 3958/616=80, 2.1/3978=69...(6) Violated in 20 structures by 0.26 A. Peak 1329 from n15no.peaks (0.88, 7.64, 120.60 ppm; 3.10 A): 3 out of 5 assignments used, quality = 0.98: QD2 LEU 122 + H LEU 122 OK 86 98 88 100 2.8-4.0 2.1/1324=68, 2.1/3995=55...(16) QD1 LEU 122 + H LEU 122 OK 84 99 85 100 3.3-4.1 3995=74, 2.1/1324=68...(19) QG2 ILE 100 + H LEU 122 OK 33 76 75 59 3.0-4.8 1675=18, 3946/616=15...(7) QD1 ILE 100 - H LEU 122 far 0 100 0 - 4.7-5.8 QQG VAL 104 - H LEU 122 far 0 100 0 - 5.4-7.4 Violated in 0 structures by 0.00 A. Peak 1330 from n15no.peaks (4.75, 8.00, 120.99 ppm; 3.89 A): 0 out of 0 assignments used, quality = 0.00: Peak 1331 from n15no.peaks (4.74, 8.25, 123.25 ppm; 3.44 A): 0 out of 0 assignments used, quality = 0.00: Peak 1332 from n15no.peaks (2.32, 8.25, 123.25 ppm; 4.20 A): 1 out of 3 assignments used, quality = 0.94: QG GLU 125 + H GLU 125 OK 94 96 100 98 2.1-4.2 4.4=87, 2.5/1334=83, 1553/4.7=4 QG GLU 99 - H GLU 125 far 4 78 5 - 4.6-10.7 HB2 PRO 126 - H GLU 125 far 0 100 0 - 5.8-7.1 Violated in 3 structures by 0.00 A. Peak 1333 from n15no.peaks (2.06, 8.25, 123.25 ppm; 3.96 A): 2 out of 4 assignments used, quality = 1.00: HB2 GLU 125 + H GLU 125 OK 100 100 100 100 2.8-4.1 3.6=100 QG PRO 126 + H GLU 125 OK 34 100 48 72 4.3-6.0 ~4082=40, ~4083=40, 1453/2.9=20 QB GLU 99 - H GLU 125 far 7 87 8 - 3.5-10.9 HB3 PRO 97 - H GLU 125 far 0 60 0 - 9.0-15.6 Violated in 1 structures by 0.00 A. Peak 1334 from n15no.peaks (1.93, 8.25, 123.25 ppm; 3.39 A): 1 out of 3 assignments used, quality = 0.93: HB3 GLU 125 + H GLU 125 OK 93 99 100 94 2.5-3.4 3.6=85, 2.5/1332=43, 1337/589=36 HG LEU 122 - H GLU 125 far 0 99 0 - 5.7-9.3 HB3 ARG 103 - H GLU 125 far 0 97 0 - 6.8-12.6 Violated in 1 structures by 0.01 A. Peak 1335 from n15no.peaks (1.68, 8.25, 123.25 ppm; 4.56 A): 1 out of 1 assignment used, quality = 1.00: QG ARG 124 + H GLU 125 OK 100 100 100 100 2.1-4.5 4.3=100 Violated in 3 structures by 0.00 A. Peak 1336 from n15no.peaks (1.82, 8.25, 123.25 ppm; 4.19 A): 1 out of 5 assignments used, quality = 0.70: HB3 ARG 124 + H GLU 125 OK 70 71 100 99 2.1-4.3 4.3=93, 3.0/605=80, 4.0/589=53 HG2 ARG 123 - H GLU 125 far 2 100 3 - 4.8-9.0 HB2 LEU 122 - H GLU 125 far 2 73 3 - 5.0-8.7 HG2 ARG 103 - H GLU 125 far 0 98 0 - 5.2-11.2 HB ILE 100 - H GLU 125 far 0 98 0 - 7.7-12.6 Violated in 6 structures by 0.01 A. Peak 1337 from n15no.peaks (1.93, 8.00, 120.99 ppm; 3.78 A): 1 out of 3 assignments used, quality = 0.50: HB3 GLU 125 + H ARG 124 OK 50 99 100 51 3.3-4.0 1334/589=51 HG LEU 122 - H ARG 124 far 2 99 3 - 4.6-6.3 HB3 ARG 103 - H ARG 124 far 0 97 0 - 6.6-9.9 Violated in 11 structures by 0.06 A. Peak 1338 from n15no.peaks (1.81, 8.00, 120.99 ppm; 3.55 A): 2 out of 4 assignments used, quality = 0.94: HB3 ARG 124 + H ARG 124 OK 92 96 100 96 2.6-3.8 4.0=67, 2.5/1339=53...(7) HG2 ARG 123 + H ARG 124 OK 25 97 38 70 2.9-5.2 1231/3.6=47, 4044/591=39...(4) HG2 ARG 103 - H ARG 124 far 0 78 0 - 6.3-10.6 HB ILE 100 - H ARG 124 far 0 100 0 - 6.6-9.5 Violated in 6 structures by 0.01 A. Peak 1339 from n15no.peaks (1.70, 8.00, 120.99 ppm; 3.95 A): 1 out of 1 assignment used, quality = 0.80: QG ARG 124 + H ARG 124 OK 80 81 100 99 1.9-4.1 4.2=80, 2.5/1338=57...(6) Violated in 4 structures by 0.02 A. Peak 1340 from n15no.peaks (0.88, 8.00, 120.99 ppm; 5.10 A): 3 out of 5 assignments used, quality = 0.91: QD2 LEU 122 + H ARG 124 OK 63 98 100 65 3.5-5.5 3992/591=64 QD1 ILE 100 + H ARG 124 OK 52 100 63 84 3.9-6.9 3484/3.6=59, 4039/4.0=43...(5) QG2 ILE 100 + H ARG 124 OK 49 76 95 68 3.4-7.1 4039/4.0=35, 4021/3.6=27...(5) QD1 LEU 122 - H ARG 124 far 12 99 13 - 5.7-6.4 QQG VAL 104 - H ARG 124 far 0 100 0 - 7.6-10.3 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 1 assignment used, quality = 0.70: QD2 LEU 73 + H TRP 72 OK 70 95 75 99 4.3-6.0 1789/315=74, 1790/291=49...(12) Violated in 14 structures by 0.49 A. Peak 1342 from n15no.peaks (0.81, 7.26, 110.68 ppm; 4.77 A): 1 out of 2 assignments used, quality = 0.78: QD2 LEU 93 + HE21 GLN 105 OK 78 90 88 99 2.6-7.1 2.1/1224=72, 1231/1.7=66...(8) QD1 LEU 89 - HE21 GLN 105 far 0 100 0 - 6.7-11.3 Violated in 12 structures by 0.28 A. Peak 1343 from n15no.peaks (1.78, 8.43, 123.79 ppm; 4.30 A): 2 out of 7 assignments used, quality = 0.90: HB3 GLU 53 + H GLU 54 OK 69 70 100 99 3.3-4.3 4.7=79, 3.0/721=75...(7) HB2 LEU 45 + H ARG 44 OK 67 83 95 85 4.3-5.1 685/124=63, 665/127=48 HB3 GLU 41 - H ARG 44 poor 19 83 23 - 4.6-5.7 QB ARG 48 - H ARG 44 far 0 99 0 - 5.7-7.2 HG3 ARG 123 - H GLU 54 far 0 55 0 - 6.0-8.6 QE MET 83 - H ARG 44 far 0 100 0 - 8.7-11.9 QB LEU 84 - H ARG 44 far 0 83 0 - 9.5-12.4 Violated in 0 structures by 0.00 A. Peak 1344 from n15no.peaks (2.27, 8.43, 123.79 ppm; 3.94 A): 1 out of 7 assignments used, quality = 0.79: QG GLU 54 + H GLU 54 OK 79 82 100 96 1.8-4.0 101/2.9=73, 4.4=70...(5) HG2 PRO 97 - H GLU 54 lone 3 63 40 13 3.1-7.6 3429/59=8, 2.3/719=4, 104/3.3=2 HG2 PRO 40 - H ARG 44 far 0 100 0 - 6.0-7.8 HB VAL 119 - H GLU 54 far 0 81 0 - 7.5-9.6 HB2 PRO 38 - H ARG 44 far 0 100 0 - 8.4-11.1 HG2 PRO 58 - H GLU 54 far 0 81 0 - 9.0-10.4 HG3 GLU 67 - H ARG 44 far 0 97 0 - 9.3-12.6 Violated in 7 structures by 0.00 A. Peak 1345 from n15no.peaks (7.39, 9.93, 118.12 ppm; 4.68 A): 2 out of 3 assignments used, quality = 0.91: HH2 TRP 72 + HE ARG 48 OK 70 100 70 100 3.2-7.7 134=100, 1982/2.5=21...(5) QE PHE 47 + HE ARG 48 OK 69 71 100 97 2.7-4.5 2.2/1346=71, ~1981=48...(6) HZ2 TRP 72 - HE ARG 48 poor 15 60 25 - 2.5-8.8 Violated in 0 structures by 0.00 A. Peak 1346 from n15no.peaks (7.20, 9.93, 118.12 ppm; 4.82 A): 1 out of 3 assignments used, quality = 0.54: HZ PHE 47 + HE ARG 48 OK 54 83 100 65 3.6-4.9 2.2/1345=39, ~1982=28, ~1988=21 H LEU 86 - HE ARG 48 far 0 97 0 - 6.4-10.2 HD1 TRP 72 - HE ARG 48 far 0 76 0 - 7.2-11.4 Violated in 14 structures by 0.03 A. Peak 1347 from n15no.peaks (2.84, 9.93, 118.12 ppm; 4.35 A): 1 out of 1 assignment used, quality = 1.00: QD ARG 48 + HE ARG 48 OK 100 100 100 100 2.2-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 1348 from n15no.peaks (1.63, 9.93, 118.12 ppm; 4.33 A): 1 out of 6 assignments used, quality = 0.97: QG ARG 48 + HE ARG 48 OK 97 97 100 100 2.1-3.3 3.0=100 HG LEU 45 - HE ARG 48 far 2 95 3 - 4.4-10.5 QB ALA 95 - HE ARG 48 far 0 90 0 - 6.4-9.6 QB ALA 43 - HE ARG 48 far 0 85 0 - 7.1-9.8 QG ARG 46 - HE ARG 48 far 0 85 0 - 8.4-11.0 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 2.5-4.3 4.0=100 HG LEU 86 - HE ARG 48 far 8 63 13 - 4.8-8.4 HB2 LEU 86 - HE ARG 48 far 2 95 3 - 4.7-10.5 HB2 LEU 45 - HE ARG 48 far 2 78 3 - 5.6-10.1 QE MET 83 - HE ARG 48 far 0 100 0 - 6.5-12.0 QB LEU 84 - HE ARG 48 far 0 78 0 - 7.9-10.5 HB3 GLU 41 - HE ARG 48 far 0 87 0 - 8.7-13.2 Violated in 0 structures by 0.00 A. Peak 1350 from n15no.peaks (3.83, 9.93, 118.12 ppm; 5.30 A): 1 out of 2 assignments used, quality = 1.00: HA ARG 48 + HE ARG 48 OK 100 100 100 100 2.0-4.8 1173/2.5=96, 5.8=76...(5) HD3 PRO 112 - HE ARG 48 far 0 65 0 - 9.6-12.6 Violated in 0 structures by 0.00 A. Peak 1351 from n15no.peaks (4.75, 9.00, 116.95 ppm; 4.96 A): 0 out of 0 assignments used, quality = 0.00: Peak 1352 from n15no.peaks (3.07, 9.00, 116.95 ppm; 4.57 A): 0 out of 0 assignments used, quality = 0.00: Peak 1353 from n15no.peaks (1.84, 9.00, 116.95 ppm; 4.90 A): 0 out of 0 assignments used, quality = 0.00: Peak 1354 from n15no.peaks (1.60, 9.00, 116.95 ppm; 4.97 A): 0 out of 0 assignments used, quality = 0.00: Peak 1 from c13no.peaks (4.52, 4.52, 63.85 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 38 + HA PRO 38 OK 100 100 - 100 Peak 2 from c13no.peaks (2.27, 4.52, 63.85 ppm; 2.87 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PRO 38 + HA PRO 38 OK 100 100 100 100 2.3-2.3 2.3=100 HG2 PRO 40 - HA PRO 38 far 0 100 0 - 5.3-9.4 Violated in 0 structures by 0.00 A. Peak 3 from c13no.peaks (2.04, 4.52, 63.85 ppm; 3.11 A): 1 out of 2 assignments used, quality = 0.82: * QG PRO 38 + HA PRO 38 OK 82 100 100 82 3.5-3.5 3.5=70, 2529/3.5=22, 1522/4.8=22 HB2 GLU 41 - HA PRO 38 far 0 99 0 - 6.1-10.2 Violated in 20 structures by 0.39 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 3 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 - 4.4-11.0 HG LEU 68 - HB2 PRO 38 far 0 99 0 - 8.6-18.2 Violated in 0 structures by 0.00 A. Peak 8 from c13no.peaks (3.93, 2.27, 32.81 ppm; 3.73 A): 1 out of 1 assignment used, quality = 1.00: * QD PRO 38 + HB2 PRO 38 OK 100 100 100 100 2.9-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 9 from c13no.peaks (4.69, 4.69, 65.94 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 40 + HA PRO 40 OK 100 100 - 100 Peak 10 from c13no.peaks (2.74, 4.69, 65.94 ppm; 4.99 A): 2 out of 3 assignments used, quality = 1.00: * QB PRO 40 + HA PRO 40 OK 100 100 100 100 2.2-2.2 2.2=100 HB3 TRP 72 + HA PRO 40 OK 62 65 100 95 1.9-4.5 3.9/51=76, 2633/1631=47...(9) HA ARG 44 - HA PRO 40 far 15 100 15 - 5.3-7.7 Violated in 0 structures by 0.00 A. Peak 11 from c13no.peaks (2.27, 4.69, 65.94 ppm; 5.50 A): 1 out of 3 assignments used, quality = 1.00: * HG2 PRO 40 + HA PRO 40 OK 100 100 100 100 3.9-4.0 3.8=100 HB2 PRO 38 - HA PRO 40 far 0 100 0 - 7.4-8.8 HG3 GLU 67 - HA PRO 40 far 0 95 0 - 8.1-13.4 Violated in 0 structures by 0.00 A. Peak 12 from c13no.peaks (3.85, 4.69, 65.94 ppm; 4.40 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 40 + HA PRO 40 OK 100 100 100 100 3.6-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 13 from c13no.peaks (3.70, 4.69, 65.94 ppm; 5.42 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 40 + HA PRO 40 OK 100 100 100 100 3.6-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 14 from c13no.peaks (4.69, 2.74, 32.29 ppm; 3.63 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 40 + QB PRO 40 OK 100 100 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 15 from c13no.peaks (2.74, 2.74, 32.29 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB PRO 40 + QB PRO 40 OK 100 100 - 100 Peak 16 from c13no.peaks (2.27, 2.74, 32.29 ppm; 2.98 A): 1 out of 4 assignments used, quality = 1.00: * HG2 PRO 40 + QB PRO 40 OK 100 100 100 100 2.2-2.2 2.2=100 HB2 PRO 38 - QB PRO 40 far 0 100 0 - 6.4-9.4 HG3 GLU 67 - QB PRO 40 far 0 95 0 - 7.8-12.5 HG3 GLU 76 - QB PRO 40 far 0 89 0 - 8.6-11.9 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 2 assignments used, quality = 1.00: * HD2 PRO 40 + QB PRO 40 OK 100 100 100 100 2.9-3.5 2.9=100 HA ARG 48 - QB PRO 40 far 0 97 0 - 9.8-11.9 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 QG PRO 38 - HA GLU 41 far 0 99 0 - 5.1-9.0 HB3 PRO 38 - HA GLU 41 far 0 63 0 - 5.2-9.5 HG LEU 68 - HA GLU 41 far 0 96 0 - 9.4-13.8 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 5 assignments used, quality = 1.00: * HB3 GLU 41 + HA GLU 41 OK 100 100 100 100 2.4-2.6 3.0=100 QB ARG 48 - HA GLU 41 far 0 95 0 - 6.6-9.1 HG LEU 87 - HA GLU 41 far 0 95 0 - 6.9-10.8 QE MET 83 - HA GLU 41 far 0 78 0 - 7.4-11.8 HG LEU 86 - HA GLU 41 far 0 97 0 - 10.0-14.4 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 2 assignments used, quality = 1.00: * HG2 GLU 41 + HA GLU 41 OK 100 100 100 100 3.6-4.2 4.0=100 HB2 LEU 87 - HA GLU 41 far 0 97 0 - 8.5-11.9 Violated in 5 structures by 0.01 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 4 assignments used, quality = 1.00: * HB3 GLU 41 + HB2 GLU 41 OK 100 100 100 100 1.8-1.8 1.8=100 QE MET 83 - HB2 GLU 41 far 0 78 0 - 7.6-12.7 HG LEU 87 - HB2 GLU 41 far 0 95 0 - 8.2-13.1 QB ARG 48 - HB2 GLU 41 far 0 95 0 - 8.4-10.8 Violated in 0 structures by 0.00 A. Peak 26 from c13no.peaks (2.32, 2.05, 29.39 ppm; 2.59 A): 1 out of 2 assignments used, quality = 0.75: * HG2 GLU 41 + HB2 GLU 41 OK 75 100 100 75 2.5-2.7 3.0=64, 734/736=30 HB2 LEU 87 - HB2 GLU 41 far 0 97 0 - 9.9-13.8 Violated in 11 structures by 0.05 A. Peak 27 from c13no.peaks (4.47, 1.80, 29.39 ppm; 3.89 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 41 + HB3 GLU 41 OK 100 100 100 100 2.4-2.6 3.0=100 HB2 SER 79 - HB3 ARG 74 far 0 70 0 - 6.7-12.2 HA SER 79 - HB3 ARG 74 far 0 70 0 - 8.3-10.4 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 QG PRO 38 - HB3 GLU 41 far 5 99 5 - 3.7-8.9 HB3 PRO 38 - HB3 GLU 41 far 0 63 0 - 4.7-8.9 Violated in 0 structures by 0.00 A. Peak 29 from c13no.peaks (1.80, 1.80, 29.39 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 41 + HB3 GLU 41 OK 100 100 - 100 HB3 ARG 74 + HB3 ARG 74 OK 93 93 - 100 Peak 30 from c13no.peaks (2.32, 1.80, 29.39 ppm; 3.40 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLU 41 + HB3 GLU 41 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LEU 87 - HB3 GLU 41 far 0 97 0 - 9.7-14.4 Violated in 0 structures by 0.00 A. Peak 31 from c13no.peaks (4.06, 4.06, 55.20 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ALA 42 + HA ALA 42 OK 100 100 - 100 HA ALA 43 + HA ALA 43 OK 89 89 - 100 Peak 32 from c13no.peaks (1.44, 4.06, 55.20 ppm; 2.76 A): 1 out of 4 assignments used, quality = 1.00: * QB ALA 42 + HA ALA 42 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 42 - HA ALA 43 far 0 96 0 - 3.7-3.9 QB ALA 102 - HA ALA 343 far 0 95 0 - 9.5-28.2 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 6 assignments used, quality = 1.00: * HA ALA 42 + QB ALA 42 OK 100 100 100 100 2.1-2.1 2.1=100 HA2 GLY 39 - QB ALA 42 far 17 100 18 - 2.8-4.9 HA ALA 43 - QB ALA 42 far 0 96 0 - 3.7-3.9 HA LEU 68 - QB ALA 42 far 0 99 0 - 7.5-10.5 HA LEU 96 - QB ALA 102 far 0 64 0 - 7.9-8.5 HA ALA 43 - QB ALA 402 far 0 60 0 - 9.5-28.2 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 8 assignments used, quality = 1.00: * QB ALA 43 + HA ALA 43 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 45 + HA ALA 42 OK 30 94 43 74 2.6-5.3 2.1/1581=47, 3.0/1583=37...(4) HG LEU 45 - HA ALA 43 far 0 99 0 - 4.5-7.9 QB ALA 43 - HA ALA 42 far 0 96 0 - 5.0-5.0 QG ARG 48 - HA ALA 42 far 0 92 0 - 6.6-9.9 QG ARG 48 - HA ALA 43 far 0 98 0 - 6.9-9.5 QG ARG 74 - HA ALA 43 far 0 76 0 - 8.4-12.6 Violated in 0 structures by 0.00 A. Peak 37 from c13no.peaks (4.05, 1.61, 18.28 ppm; 2.86 A): 1 out of 4 assignments used, quality = 1.00: * HA ALA 43 + QB ALA 43 OK 100 100 100 100 2.1-2.1 2.1=100 HA LEU 68 - QB ALA 43 poor 16 83 48 40 3.0-6.1 196/2504=25, 3.7/1528=17, ~800=4 HA2 GLY 39 - QB ALA 43 far 0 92 0 - 4.7-6.6 HA ALA 42 - QB ALA 43 far 0 96 0 - 5.0-5.0 Violated in 0 structures by 0.00 A. Peak 38 from c13no.peaks (1.61, 1.61, 18.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 43 + QB ALA 43 OK 100 100 - 100 Peak 39 from c13no.peaks (2.73, 2.73, 60.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 44 + HA ARG 44 OK 100 100 - 100 Peak 40 from c13no.peaks (1.76, 1.76, 42.19 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 LEU 45 + HB2 LEU 45 OK 100 100 - 100 HB2 LEU 62 + HB2 LEU 62 OK 100 100 - 100 Peak 41 from c13no.peaks (1.39, 1.76, 42.19 ppm; 2.87 A): 2 out of 4 assignments used, quality = 1.00: * HB3 LEU 45 + HB2 LEU 45 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 62 + HB2 LEU 62 OK 98 100 100 98 2.3-3.0 3.0=90, 884/883=38...(10) QB ALA 115 - HB2 LEU 62 far 0 91 0 - 4.7-6.8 HB3 LEU 93 - HB2 LEU 62 far 0 80 0 - 7.9-12.5 Violated in 0 structures by 0.00 A. Peak 42 from c13no.peaks (1.61, 1.76, 42.19 ppm; 3.28 A): 1 out of 6 assignments used, quality = 1.00: * HG LEU 45 + HB2 LEU 45 OK 100 100 100 100 2.3-2.9 3.0=100 QG ARG 66 - HB2 LEU 62 far 0 73 0 - 4.5-7.1 QG ARG 48 - HB2 LEU 45 far 0 100 0 - 4.6-7.2 QB ALA 43 - HB2 LEU 45 far 0 99 0 - 5.5-6.8 QB ALA 95 - HB2 LEU 62 far 0 100 0 - 6.4-8.6 HG2 LYS 80 - HB2 LEU 62 far 0 99 0 - 9.4-16.4 Violated in 0 structures by 0.00 A. Peak 45 from c13no.peaks (1.76, 1.39, 42.19 ppm; 2.98 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LEU 45 + HB3 LEU 45 OK 100 100 100 100 1.8-1.8 1.8=100 QB ARG 48 - HB3 LEU 45 far 0 65 0 - 4.0-5.7 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 - 4.8-6.3 QB ALA 43 - HB3 LEU 45 far 0 99 0 - 5.6-7.5 Violated in 0 structures by 0.00 A. Peak 50 from c13no.peaks (3.98, 3.98, 60.00 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ARG 46 + HA ARG 46 OK 100 100 - 100 HA GLN 59 + HA GLN 59 OK 34 34 - 100 Peak 51 from c13no.peaks (1.92, 3.98, 60.00 ppm; 3.18 A): 1 out of 5 assignments used, quality = 1.00: * QB ARG 46 + HA ARG 46 OK 100 100 100 100 2.2-2.5 2.5=100 HB3 GLU 113 - HA GLN 59 far 0 56 0 - 6.2-8.0 HB3 PRO 112 - HA GLN 59 far 0 47 0 - 6.8-8.2 HB2 LEU 65 - HA GLN 59 far 0 39 0 - 7.5-10.1 HG LEU 118 - HA GLN 59 far 0 53 0 - 8.9-10.4 Violated in 0 structures by 0.00 A. Peak 52 from c13no.peaks (1.65, 3.98, 60.00 ppm; 3.51 A): 1 out of 2 assignments used, quality = 1.00: * QG ARG 46 + HA ARG 46 OK 100 100 100 100 2.0-2.8 3.3=100 QG ARG 48 - HA ARG 46 far 0 60 0 - 5.6-7.0 Violated in 0 structures by 0.00 A. Peak 53 from c13no.peaks (3.25, 3.98, 60.00 ppm; 4.25 A): 1 out of 3 assignments used, quality = 0.99: * QD ARG 46 + HA ARG 46 OK 99 100 100 99 3.1-3.8 4.4=88, 661/2.9=69...(5) HB2 PHE 50 - HA ARG 46 far 2 100 3 - 5.0-7.2 HB2 PHE 47 - HA ARG 46 far 0 85 0 - 5.8-6.4 Violated in 1 structures by 0.00 A. Peak 54 from c13no.peaks (3.98, 1.92, 30.92 ppm; 3.34 A): 2 out of 10 assignments used, quality = 1.00: * HA ARG 46 + QB ARG 46 OK 100 100 100 100 2.2-2.5 2.5=100 HA ILE 100 + HB3 ARG 103 OK 21 29 93 79 1.8-4.2 3455/1.8=30, 3548/3.0=29...(12) QA GLY 106 - QB ARG 346 far 0 60 0 - 4.8-21.7 QA GLY 106 - HB3 ARG 103 far 0 30 0 - 5.6-7.3 QA GLY 121 - HB3 ARG 103 far 0 61 0 - 6.5-8.4 QA GLY 127 - HB3 ARG 103 far 0 54 0 - 6.5-14.4 HA GLN 105 - HB3 ARG 103 far 0 59 0 - 7.3-8.2 HA GLN 71 - QB ARG 46 far 0 100 0 - 7.8-10.4 HA GLN 105 - QB ARG 346 far 0 99 0 - 9.6-40.0 HA GLN 91 - QB ARG 46 far 0 97 0 - 10.0-11.3 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 3 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 - 5.6-7.5 Violated in 0 structures by 0.00 A. Peak 57 from c13no.peaks (3.25, 1.92, 30.92 ppm; 3.38 A): 2 out of 7 assignments used, quality = 1.00: * QD ARG 46 + QB ARG 46 OK 100 100 100 100 1.9-2.1 2.3=100 QD ARG 103 + HB3 ARG 103 OK 57 57 100 99 1.9-3.3 3.4=99 HB2 PHE 47 - QB ARG 46 far 0 85 0 - 4.3-5.3 HB2 PHE 50 - QB ARG 46 far 0 100 0 - 4.6-6.9 HD3 PRO 97 - HB3 ARG 103 far 0 47 0 - 6.9-9.7 HD2 ARG 70 - QB ARG 46 far 0 68 0 - 8.5-13.3 QD ARG 103 - QB ARG 346 far 0 97 0 - 9.4-20.5 Violated in 0 structures by 0.00 A. Peak 58 from c13no.peaks (4.43, 4.43, 60.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PHE 47 + HA PHE 47 OK 100 100 - 100 Peak 59 from c13no.peaks (3.27, 4.43, 60.22 ppm; 5.37 A): 2 out of 3 assignments used, quality = 1.00: * HB2 PHE 47 + HA PHE 47 OK 100 100 100 100 2.2-2.4 3.0=100 HB2 PHE 50 + HA PHE 47 OK 85 93 100 91 2.3-3.3 2013/2486=67...(4) QD ARG 46 - HA PHE 47 far 8 85 10 - 2.5-6.5 Violated in 0 structures by 0.00 A. Peak 60 from c13no.peaks (3.04, 4.43, 60.22 ppm; 4.88 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PHE 47 + HA PHE 47 OK 100 100 100 100 2.7-3.0 3.0=100 HB3 PHE 92 - HA PHE 47 far 0 90 0 - 8.9-12.0 Violated in 0 structures by 0.00 A. Peak 61 from c13no.peaks (4.43, 3.27, 39.68 ppm; 4.96 A): 1 out of 1 assignment used, quality = 1.00: * HA PHE 47 + HB2 PHE 47 OK 100 100 100 100 2.2-2.4 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 2 assignments used, quality = 1.00: * HB3 PHE 47 + HB2 PHE 47 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PHE 92 - HB2 PHE 47 far 0 90 0 - 9.1-12.7 Violated in 0 structures by 0.00 A. Peak 64 from c13no.peaks (4.43, 3.04, 39.68 ppm; 4.74 A): 1 out of 3 assignments used, quality = 1.00: * HA PHE 47 + HB3 PHE 47 OK 100 100 100 100 2.7-3.0 3.0=100 HA PHE 47 - HB3 PHE 92 far 0 67 0 - 8.9-12.0 HA3 GLY 57 - HB3 PHE 92 far 0 65 0 - 9.4-12.2 Violated in 0 structures by 0.00 A. Peak 65 from c13no.peaks (3.27, 3.04, 39.68 ppm; 4.26 A): 1 out of 5 assignments used, quality = 1.00: * HB2 PHE 47 + HB3 PHE 47 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PHE 50 - HB3 PHE 47 poor 12 93 23 57 4.8-6.0 2013/2496=30, 297/2.4=23 QD ARG 46 - HB3 PHE 47 far 6 85 8 - 2.5-6.7 HB2 PHE 50 - HB3 PHE 92 far 0 57 0 - 7.3-10.8 HB2 PHE 47 - HB3 PHE 92 far 0 67 0 - 9.1-12.7 Violated in 0 structures by 0.00 A. Peak 66 from c13no.peaks (3.04, 3.04, 39.68 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 PHE 47 + HB3 PHE 47 OK 100 100 - 100 HB3 PHE 92 + HB3 PHE 92 OK 54 54 - 100 Peak 67 from c13no.peaks (4.53, 4.53, 58.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA CYS 49 + HA CYS 49 OK 100 100 - 100 Peak 68 from c13no.peaks (3.08, 4.53, 58.87 ppm; 4.77 A): 1 out of 1 assignment used, quality = 1.00: * HB2 CYS 49 + HA CYS 49 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 69 from c13no.peaks (2.88, 4.53, 58.87 ppm; 3.48 A): 1 out of 2 assignments used, quality = 1.00: * HB3 CYS 49 + HA CYS 49 OK 100 100 100 100 2.6-3.0 3.0=100 HB3 HIS 51 - HA CYS 49 far 0 98 0 - 5.8-7.7 Violated in 0 structures by 0.00 A. Peak 70 from c13no.peaks (4.53, 3.08, 27.44 ppm; 3.86 A): 1 out of 1 assignment used, quality = 1.00: * HA CYS 49 + HB2 CYS 49 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 71 from c13no.peaks (3.08, 3.08, 27.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 CYS 49 + HB2 CYS 49 OK 100 100 - 100 Peak 72 from c13no.peaks (2.88, 3.08, 27.44 ppm; 3.09 A): 1 out of 2 assignments used, quality = 1.00: * HB3 CYS 49 + HB2 CYS 49 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 HIS 51 - HB2 CYS 49 far 0 98 0 - 5.7-8.9 Violated in 0 structures by 0.00 A. Peak 73 from c13no.peaks (4.53, 2.88, 27.44 ppm; 4.05 A): 1 out of 1 assignment used, quality = 1.00: * HA CYS 49 + HB3 CYS 49 OK 100 100 100 100 2.6-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 75 from c13no.peaks (2.88, 2.88, 27.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 CYS 49 + HB3 CYS 49 OK 100 100 - 100 Peak 76 from c13no.peaks (4.14, 4.14, 60.10 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA PHE 50 + HA PHE 50 OK 100 100 - 100 HA GLU 99 + HA GLU 99 OK 80 80 - 100 Peak 77 from c13no.peaks (3.26, 4.14, 60.10 ppm; 3.93 A): 1 out of 5 assignments used, quality = 1.00: * HB2 PHE 50 + HA PHE 50 OK 100 100 100 100 2.4-2.5 3.0=100 QD ARG 103 - HA GLU 99 lone 5 74 35 18 3.6-9.0 1963/3.6=11, 3546/2034=5, 3552=2 HB2 PHE 47 - HA PHE 50 far 0 93 0 - 5.5-7.6 QD ARG 46 - HA PHE 50 far 0 100 0 - 6.3-9.2 HD3 PRO 97 - HA GLU 99 far 0 58 0 - 6.9-8.0 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 3.0-3.0 3.0=100 HB2 CYS 69 - HA PHE 50 far 0 95 0 - 9.6-12.1 Violated in 0 structures by 0.00 A. Peak 79 from c13no.peaks (4.14, 3.26, 40.84 ppm; 4.14 A): 1 out of 2 assignments used, quality = 1.00: * HA PHE 50 + HB2 PHE 50 OK 100 100 100 100 2.4-2.5 3.0=100 HA GLN 64 - HB2 PHE 50 far 0 81 0 - 6.9-7.7 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 - 7.2-9.7 HD3 ARG 44 - HB2 PHE 50 far 0 99 0 - 8.4-13.1 Violated in 0 structures by 0.00 A. Peak 82 from c13no.peaks (4.14, 2.61, 40.84 ppm; 4.22 A): 1 out of 2 assignments used, quality = 1.00: * HA PHE 50 + HB3 PHE 50 OK 100 100 100 100 3.0-3.0 3.0=100 HA GLN 64 - HB3 PHE 50 far 0 81 0 - 7.3-8.5 Violated in 0 structures by 0.00 A. Peak 83 from c13no.peaks (3.26, 2.61, 40.84 ppm; 3.49 A): 1 out of 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 2 93 3 - 4.2-6.4 QD ARG 46 - HB3 PHE 50 far 0 100 0 - 6.3-10.2 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 2.4-2.9 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 2.4-2.9 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 3 assignments used, quality = 1.00: * QB TYR 52 + HA TYR 52 OK 100 100 100 100 2.2-2.3 2.5=100 HB2 ASP 120 - HA GLU 114 far 0 50 0 - 8.2-9.4 QB TYR 52 - HA GLN 64 far 0 71 0 - 8.7-9.9 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 4 assignments used, quality = 1.00: * HA TYR 52 + QB TYR 52 OK 100 100 100 100 2.2-2.3 2.5=100 HD2 PRO 58 - QB TYR 52 far 0 97 0 - 6.4-7.1 HA GLN 64 - QB TYR 52 far 0 85 0 - 8.7-9.9 HA ALA 63 - QB TYR 52 far 0 100 0 - 9.0-10.3 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 8 assignments used, quality = 1.00: * HB2 GLU 53 + HA GLU 53 OK 100 100 100 100 2.2-2.7 3.0=100 QB ARG 123 - HA ALA 117 far 0 99 0 - 7.0-8.6 HB2 PRO 109 - HA ALA 117 far 0 85 0 - 7.5-8.3 QB ARG 123 - HA GLU 53 far 0 100 0 - 7.8-10.7 HB VAL 104 - HA ALA 117 far 0 96 0 - 7.8-9.1 HB2 ARG 103 - HA ALA 117 far 0 75 0 - 8.1-11.1 HB3 GLN 101 - HA GLU 53 far 0 76 0 - 9.9-12.4 HB2 LEU 65 - HA GLU 53 far 0 65 0 - 9.9-14.0 Violated in 0 structures by 0.00 A. Peak 95 from c13no.peaks (2.15, 4.23, 55.13 ppm; 3.50 A): 1 out of 3 assignments used, quality = 1.00: * QG GLU 53 + HA GLU 53 OK 100 100 100 100 2.9-3.4 3.4=100 HB2 LEU 118 - HA ALA 117 far 0 54 0 - 6.0-6.5 HB2 GLU 60 - HA GLU 53 far 0 71 0 - 8.2-10.8 Violated in 0 structures by 0.00 A. Peak 96 from c13no.peaks (4.23, 2.15, 36.37 ppm; 3.22 A): 2 out of 4 assignments used, quality = 0.98: * HA GLU 53 + QG GLU 53 OK 98 100 100 98 2.9-3.4 3.4=87, 3.0/2093=48...(9) HA THR 56 + QG GLU 53 OK 28 83 35 97 3.6-4.3 3.2/2078=37, 3.0/2091=37...(19) HA2 GLY 57 - QG GLU 53 far 0 71 0 - 5.7-7.2 HA GLU 60 - QG GLU 53 far 0 97 0 - 7.2-8.1 Violated in 2 structures by 0.00 A. Peak 97 from c13no.peaks (1.97, 2.15, 36.37 ppm; 2.60 A): 1 out of 3 assignments used, quality = 1.00: * HB2 GLU 53 + QG GLU 53 OK 100 100 100 100 2.1-2.5 2.5=100 HB2 LEU 65 - QG GLU 53 far 0 65 0 - 8.0-12.1 QB ARG 123 - QG GLU 53 far 0 100 0 - 8.3-10.5 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 2.2-2.3 2.5=100 HB3 PRO 97 - HA GLU 54 far 0 89 0 - 5.6-8.0 QB GLU 99 - HA GLU 54 far 0 63 0 - 6.1-9.2 HB3 GLU 60 - HA GLU 54 far 0 95 0 - 7.3-9.4 HB2 ARG 103 - HA GLU 54 far 0 78 0 - 9.7-13.0 Violated in 0 structures by 0.00 A. Peak 101 from c13no.peaks (2.26, 3.83, 59.07 ppm; 3.17 A): 1 out of 4 assignments used, quality = 1.00: * QG GLU 54 + HA GLU 54 OK 100 100 100 100 2.4-3.3 2188=99, 1344/2.9=37...(7) HG2 PRO 97 - HA GLU 54 far 2 83 3 - 3.5-7.7 HB VAL 119 - HA GLU 54 far 0 99 0 - 5.4-7.8 HG2 PRO 58 - HA GLU 54 far 0 100 0 - 6.5-8.0 Violated in 2 structures by 0.01 A. Peak 102 from c13no.peaks (3.83, 2.02, 30.20 ppm; 3.34 A): 1 out of 6 assignments used, quality = 1.00: * HA GLU 54 + QB GLU 54 OK 100 100 100 100 2.2-2.3 2.5=100 HD2 PRO 97 - QB GLU 54 far 9 95 10 - 3.8-6.3 HD3 PRO 98 - QB GLU 54 far 0 100 0 - 5.6-8.8 HD3 PRO 58 - QB GLU 54 far 0 90 0 - 6.7-7.9 QA GLY 128 - QB GLU 54 far 0 99 0 - 8.5-17.5 HD2 PRO 126 - QB GLU 54 far 0 98 0 - 9.3-14.3 Violated in 0 structures by 0.00 A. Peak 103 from c13no.peaks (2.02, 2.02, 30.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLU 54 + QB GLU 54 OK 100 100 - 100 Peak 104 from c13no.peaks (2.26, 2.02, 30.20 ppm; 2.59 A): 1 out of 4 assignments used, quality = 1.00: * QG GLU 54 + QB GLU 54 OK 100 100 100 100 2.0-2.1 2.1=100 HG2 PRO 97 - QB GLU 54 lone 3 83 40 9 2.5-6.9 3429/2193=7 HB VAL 119 - QB GLU 54 far 0 99 0 - 5.3-8.4 HG2 PRO 58 - QB GLU 54 far 0 100 0 - 7.2-9.1 Violated in 0 structures by 0.00 A. Peak 105 from c13no.peaks (4.28, 4.28, 53.77 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 55 + HA ALA 55 OK 100 100 - 100 Peak 106 from c13no.peaks (1.43, 4.28, 53.77 ppm; 2.87 A): 1 out of 1 assignment used, quality = 1.00: * QB ALA 55 + HA ALA 55 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 107 from c13no.peaks (4.28, 1.43, 19.52 ppm; 2.60 A): 1 out of 4 assignments used, quality = 1.00: * HA ALA 55 + QB ALA 55 OK 100 100 100 100 2.1-2.1 2.1=100 HB THR 56 - QB ALA 55 far 0 97 0 - 3.8-5.1 HA THR 56 - QB ALA 55 far 0 68 0 - 3.8-3.9 HA3 GLY 110 - QB ALA 355 far 0 100 0 - 9.7-45.4 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): 1 out of 3 assignments used, quality = 0.96: * HB THR 56 + HA THR 56 OK 96 100 100 96 2.5-2.8 112=80, 2.1/704=42...(13) HA ALA 55 - HA THR 56 far 0 97 0 - 4.6-4.7 HA ALA 61 - HA THR 56 far 0 68 0 - 5.2-7.5 Violated in 20 structures by 0.28 A. Peak 111 from c13no.peaks (1.28, 4.25, 63.14 ppm; 3.05 A): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 56 + HA THR 56 OK 100 100 100 100 2.0-3.2 704=100, 2.1/110=78...(15) Violated in 19 structures by 0.08 A. Peak 112 from c13no.peaks (4.25, 4.29, 69.72 ppm; 2.59 A): 1 out of 3 assignments used, quality = 1.00: * HA THR 56 + HB THR 56 OK 100 100 100 100 2.5-2.8 110=100, 704/2.1=49...(14) HA GLU 53 - HB THR 56 far 0 83 0 - 4.2-6.2 HA ALA 55 - HB THR 56 far 0 68 0 - 5.5-6.5 Violated in 20 structures by 0.09 A. Peak 113 from c13no.peaks (4.29, 4.29, 69.72 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB THR 56 + HB THR 56 OK 100 100 - 100 Peak 114 from c13no.peaks (1.28, 4.29, 69.72 ppm; 2.94 A): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 56 + HB THR 56 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 115 from c13no.peaks (4.61, 4.61, 66.09 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 58 + HA PRO 58 OK 100 100 - 100 Peak 116 from c13no.peaks (2.39, 4.61, 66.09 ppm; 4.17 A): 1 out of 3 assignments used, quality = 1.00: * HB2 PRO 58 + HA PRO 58 OK 100 100 100 100 2.3-2.7 2.3=100 HG2 GLU 60 - HA PRO 58 far 0 95 0 - 6.7-8.2 HG2 GLN 101 - HA PRO 58 far 0 85 0 - 9.6-10.9 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 4 assignments used, quality = 1.00: * HB3 PRO 58 + HA PRO 58 OK 100 100 100 100 2.3-2.7 2.3=100 HB2 PRO 112 - HA PRO 58 far 0 76 0 - 7.2-8.1 HG3 PRO 97 - HA PRO 58 far 0 71 0 - 8.5-9.5 HB2 GLN 101 - HA PRO 58 far 0 87 0 - 9.3-10.6 Violated in 0 structures by 0.00 A. Peak 118 from c13no.peaks (2.19, 4.61, 66.09 ppm; 4.85 A): 1 out of 2 assignments used, quality = 1.00: * HG3 PRO 58 + HA PRO 58 OK 100 100 100 100 3.9-3.9 3.8=100 HG3 GLU 113 - HA PRO 58 far 0 60 0 - 8.9-11.7 Violated in 0 structures by 0.00 A. Peak 119 from c13no.peaks (4.61, 2.39, 33.13 ppm; 4.02 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 58 + HB2 PRO 58 OK 100 100 100 100 2.3-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 120 from c13no.peaks (2.39, 2.39, 33.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 58 + HB2 PRO 58 OK 100 100 - 100 Peak 121 from c13no.peaks (2.07, 2.39, 33.13 ppm; 3.25 A): 1 out of 6 assignments used, quality = 1.00: * HB3 PRO 58 + HB2 PRO 58 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PRO 112 - HB2 PRO 58 far 0 76 0 - 6.2-8.6 HG3 PRO 97 - HB2 PRO 58 far 0 71 0 - 7.5-10.6 HB2 GLN 101 - HB2 PRO 58 far 0 87 0 - 8.7-11.9 QB GLU 99 - HB2 PRO 58 far 0 60 0 - 9.2-12.1 QB GLN 105 - HB2 PRO 58 far 0 83 0 - 9.6-13.0 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 5 assignments used, quality = 1.00: * HG2 PRO 58 + HB2 PRO 58 OK 100 100 100 100 2.3-2.7 2.3=100 HB VAL 119 + HB2 PRO 58 OK 41 98 43 100 2.3-5.9 2.1/2131=52, 2.1/2133=40...(16) QG GLU 54 - HB2 PRO 58 far 0 100 0 - 7.0-9.9 HG2 PRO 97 - HB2 PRO 58 far 0 76 0 - 7.9-10.8 HG3 GLU 114 - HB2 PRO 58 far 0 98 0 - 9.0-12.0 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 1 assignment used, quality = 1.00: * HA PRO 58 + HB3 PRO 58 OK 100 100 100 100 2.3-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 124 from c13no.peaks (2.39, 2.07, 33.13 ppm; 3.19 A): 1 out of 5 assignments used, quality = 1.00: * HB2 PRO 58 + HB3 PRO 58 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLU 60 - HB3 PRO 58 far 0 95 0 - 8.4-10.0 HG2 GLU 114 - HB3 PRO 58 far 0 100 0 - 8.9-11.7 HG2 GLN 101 - HB3 PRO 58 far 0 85 0 - 9.0-11.8 QG GLN 105 - HB3 PRO 58 far 0 99 0 - 9.9-13.6 Violated in 0 structures by 0.00 A. Peak 125 from c13no.peaks (2.07, 2.07, 33.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PRO 58 + HB3 PRO 58 OK 100 100 - 100 Peak 126 from c13no.peaks (2.26, 2.07, 33.13 ppm; 3.08 A): 2 out of 6 assignments used, quality = 1.00: * HG2 PRO 58 + HB3 PRO 58 OK 100 100 100 100 2.3-2.7 2.3=100 HB VAL 119 + HB3 PRO 58 OK 31 98 33 97 2.0-5.9 2.1/2140=40, 2.1/2139=33...(15) QG GLU 54 - HB3 PRO 58 far 0 100 0 - 7.1-10.4 HG2 PRO 97 - HB3 PRO 58 far 0 76 0 - 7.8-10.8 HG3 GLU 114 - HB3 PRO 58 far 0 98 0 - 9.0-11.5 HB2 LEU 89 - HB3 PRO 58 far 0 100 0 - 9.7-12.7 Violated in 0 structures by 0.00 A. Peak 127 from c13no.peaks (3.96, 3.96, 60.16 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLN 59 + HA GLN 59 OK 100 100 - 100 HA ARG 46 + HA ARG 46 OK 34 34 - 100 Peak 128 from c13no.peaks (2.11, 3.96, 60.16 ppm; 3.15 A): 1 out of 7 assignments used, quality = 1.00: * QB GLN 59 + HA GLN 59 OK 100 100 100 100 2.2-2.5 2.5=100 HB2 PRO 112 - HA GLN 59 far 0 96 0 - 5.4-6.8 HB2 GLU 60 - HA GLN 59 far 0 90 0 - 5.7-6.1 HB3 PRO 38 - HA ARG 46 far 0 27 0 - 8.4-14.4 QB GLU 67 - HA GLN 59 far 0 96 0 - 8.9-9.9 QB GLU 114 - HA GLN 59 far 0 100 0 - 8.9-10.5 QB GLU 85 - HA GLN 59 far 0 95 0 - 9.9-13.4 Violated in 0 structures by 0.00 A. Peak 129 from c13no.peaks (2.50, 3.96, 60.16 ppm; 3.70 A): 1 out of 4 assignments used, quality = 1.00: * HG2 GLN 59 + HA GLN 59 OK 100 100 100 100 2.1-3.8 2204=97, 1.8/2203=80...(10) HG3 GLN 64 - HA GLN 59 far 0 83 0 - 7.9-10.1 HG3 GLN 64 - HA ARG 46 far 0 41 0 - 9.8-12.7 HB3 CYS 69 - HA ARG 46 far 0 56 0 - 9.9-12.2 Violated in 9 structures by 0.05 A. Peak 130 from c13no.peaks (3.96, 2.11, 27.41 ppm; 3.14 A): 1 out of 5 assignments used, quality = 1.00: * HA GLN 59 + QB GLN 59 OK 100 100 100 100 2.2-2.5 2.5=100 HA PRO 112 - QB GLN 59 far 0 73 0 - 8.1-9.5 QA GLY 121 - QB GLN 59 far 0 81 0 - 8.8-9.9 HA ALA 115 - QB GLN 59 far 0 85 0 - 9.7-11.0 HA LEU 89 - QB GLN 59 far 0 83 0 - 10.0-12.1 Violated in 0 structures by 0.00 A. Peak 131 from c13no.peaks (2.11, 2.11, 27.41 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLN 59 + QB GLN 59 OK 100 100 - 100 Peak 132 from c13no.peaks (2.50, 2.11, 27.41 ppm; 3.16 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLN 59 + QB GLN 59 OK 100 100 100 100 2.1-2.4 2.5=100 HG3 GLN 64 - QB GLN 59 far 0 83 0 - 7.8-9.1 Violated in 0 structures by 0.00 A. Peak 133 from c13no.peaks (4.22, 4.22, 59.32 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLU 60 + HA GLU 60 OK 100 100 - 100 HA GLU 67 + HA GLU 67 OK 85 85 - 100 Peak 134 from c13no.peaks (2.12, 4.22, 59.32 ppm; 2.87 A): 3 out of 11 assignments used, quality = 1.00: * HB2 GLU 60 + HA GLU 60 OK 99 100 100 99 2.3-3.0 3.0=88, 2250/3.0=40...(15) QB GLU 67 + HA GLU 67 OK 90 90 100 100 2.1-2.3 2.5=100 QB GLN 59 + HA GLU 60 OK 24 90 38 70 3.7-3.8 2212/3.0=33, 897/389=24...(6) QB GLN 71 - HA GLU 67 far 0 79 0 - 4.8-6.9 HB3 GLN 64 - HA GLU 67 far 0 79 0 - 6.7-7.5 HB3 GLN 64 - HA GLU 60 far 0 92 0 - 6.8-7.5 QG GLU 53 - HA GLU 60 far 0 65 0 - 7.2-8.1 QB GLU 67 - HA GLU 60 far 0 100 0 - 7.2-8.2 HB2 PRO 112 - HA GLU 60 far 0 63 0 - 8.2-10.1 HB2 PRO 112 - HA GLU 67 far 0 52 0 - 8.3-10.5 QB GLU 85 - HA GLU 67 far 0 91 0 - 9.9-12.5 Violated in 0 structures by 0.00 A. Peak 135 from c13no.peaks (2.41, 4.22, 59.32 ppm; 3.49 A): 1 out of 3 assignments used, quality = 1.00: * HG2 GLU 60 + HA GLU 60 OK 100 100 100 100 2.4-3.9 2227=74, 138/3.0=67...(13) HB2 PRO 58 - HA GLU 60 far 0 95 0 - 7.5-8.6 HG2 GLU 81 - HA GLU 67 far 0 85 0 - 8.8-15.6 Violated in 12 structures by 0.18 A. Peak 136 from c13no.peaks (4.22, 2.12, 29.34 ppm; 2.96 A): 2 out of 7 assignments used, quality = 1.00: * HA GLU 60 + HB2 GLU 60 OK 100 100 100 100 2.3-3.0 3.0=96, 3.0/2250=43...(14) HA GLU 67 + QB GLU 67 OK 93 93 100 100 2.1-2.3 2.5=100 HA2 GLY 57 - HB2 GLU 60 far 14 92 15 - 3.8-5.8 HA GLU 67 - HB3 GLN 64 far 0 51 0 - 6.7-7.5 HA GLU 60 - HB3 GLN 64 far 0 56 0 - 6.8-7.5 HA GLU 60 - QB GLU 67 far 0 98 0 - 7.2-8.2 HA GLU 53 - HB2 GLU 60 far 0 97 0 - 8.2-10.8 Violated in 0 structures by 0.00 A. Peak 137 from c13no.peaks (2.12, 2.12, 29.34 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 GLU 60 + HB2 GLU 60 OK 100 100 - 100 QB GLU 67 + QB GLU 67 OK 97 97 - 100 HB3 GLN 64 + HB3 GLN 64 OK 47 47 - 100 Peak 138 from c13no.peaks (2.41, 2.12, 29.34 ppm; 2.74 A): 1 out of 6 assignments used, quality = 0.97: * HG2 GLU 60 + HB2 GLU 60 OK 97 100 100 97 2.2-3.0 3.0=76, 135/3.0=32...(15) HG2 GLU 60 - HB3 GLN 64 far 0 56 0 - 5.5-9.4 HB2 PRO 58 - HB2 GLU 60 far 0 95 0 - 7.1-8.3 HG2 GLU 60 - QB GLU 67 far 0 98 0 - 7.5-10.5 HG2 GLU 81 - QB GLU 67 far 0 93 0 - 8.6-15.5 HG2 GLU 85 - QB GLU 67 far 0 86 0 - 9.7-14.4 Violated in 7 structures by 0.07 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 8 assignments used, quality = 1.00: * QB ALA 61 + HA ALA 61 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 PRO 109 - HA ARG 108 far 0 72 0 - 5.5-5.7 HB3 ARG 103 - HA GLN 107 far 0 69 0 - 6.3-9.3 HB3 ARG 103 - HA ARG 108 far 0 49 0 - 8.1-11.2 HG LEU 96 - HA ALA 61 far 0 85 0 - 8.2-11.4 HB3 PRO 109 - HA GLN 107 far 0 94 0 - 8.4-9.2 HB3 PRO 112 - HA ALA 61 far 0 92 0 - 8.5-9.6 QB ALA 61 - HA GLN 407 far 0 96 0 - 10.0-34.8 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 4 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 3 68 5 - 2.1-5.2 HA ARG 123 - QB ALA 61 far 0 97 0 - 8.9-11.1 HA GLN 107 - QB ALA 361 far 0 97 0 - 10.0-34.8 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 6 assignments used, quality = 1.00: * HB2 LEU 62 + HA LEU 62 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LEU 45 + HA LEU 45 OK 82 82 100 100 2.6-3.0 3.0=100 QB LEU 84 - HA LEU 62 far 0 100 0 - 6.7-8.6 HG LEU 89 - HA LEU 62 far 0 81 0 - 7.7-10.5 QD LYS 80 - HA LEU 62 far 0 97 0 - 7.9-14.7 HB2 LEU 86 - HA LEU 45 far 0 75 0 - 9.9-16.5 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 4 assignments used, quality = 1.00: * HG LEU 62 + HA LEU 62 OK 100 100 100 100 2.5-3.7 3.7=79, 2.1/779=71...(20) HB3 LEU 45 + HA LEU 45 OK 82 82 100 100 2.2-2.8 3.0=100 QB ALA 115 - HA LEU 62 far 0 96 0 - 6.1-7.1 HB3 LEU 93 - HA LEU 62 far 0 73 0 - 8.7-11.5 Violated in 0 structures by 0.00 A. Peak 146 from c13no.peaks (0.48, 3.78, 58.45 ppm; 4.19 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 62 + HA LEU 62 OK 100 100 100 100 2.8-4.0 4.0=100 Violated in 0 structures by 0.00 A. Peak 147 from c13no.peaks (0.29, 3.78, 58.45 ppm; 3.49 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 62 + HA LEU 62 OK 100 100 100 100 1.7-2.9 779=100, 888/2.9=51...(29) HB3 ARG 44 - HA LEU 45 far 2 79 3 - 4.0-5.6 QD1 LEU 73 - HA LEU 45 far 0 82 0 - 7.8-11.8 QD1 LEU 73 - HA LEU 62 far 0 100 0 - 9.0-12.2 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 7 assignments used, quality = 1.00: * HA LEU 62 + HB2 LEU 62 OK 100 100 100 100 2.3-3.0 3.0=100 HA LEU 45 + HB2 LEU 45 OK 86 86 100 100 2.6-3.0 3.0=100 HA GLU 113 - HB2 LEU 62 far 4 89 5 - 4.3-5.9 HD3 PRO 112 - HB2 LEU 62 far 0 71 0 - 6.5-8.3 HA ARG 66 - HB2 LEU 62 far 0 85 0 - 6.6-8.7 HA LEU 93 - HB2 LEU 62 far 0 60 0 - 6.7-11.2 HA LEU 84 - HB2 LEU 62 far 0 87 0 - 9.1-12.4 Violated in 0 structures by 0.00 A. Peak 149 from c13no.peaks (1.75, 1.75, 42.19 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 LEU 62 + HB2 LEU 62 OK 100 100 - 100 HB2 LEU 45 + HB2 LEU 45 OK 100 100 - 100 Peak 150 from c13no.peaks (1.39, 1.75, 42.19 ppm; 2.87 A): 2 out of 4 assignments used, quality = 1.00: HB3 LEU 45 + HB2 LEU 45 OK 100 100 100 100 1.8-1.8 1.8=100 * HG LEU 62 + HB2 LEU 62 OK 98 100 100 98 2.3-3.0 3.0=90, 884/883=38...(10) QB ALA 115 - HB2 LEU 62 far 0 96 0 - 4.7-6.8 HB3 LEU 93 - HB2 LEU 62 far 0 73 0 - 7.9-12.5 Violated in 0 structures by 0.00 A. Peak 151 from c13no.peaks (0.48, 1.75, 42.19 ppm; 3.78 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 62 + HB2 LEU 62 OK 100 100 100 100 1.9-2.5 3.1=100 Violated in 0 structures by 0.00 A. Peak 152 from c13no.peaks (0.29, 1.75, 42.19 ppm; 3.90 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 62 + HB2 LEU 62 OK 100 100 100 100 2.0-3.2 3.1=100 HB3 ARG 44 - HB2 LEU 45 far 5 98 5 - 3.6-6.4 QD1 LEU 73 - HB2 LEU 45 far 0 99 0 - 8.8-13.0 QD1 LEU 73 - HB2 LEU 62 far 0 100 0 - 9.9-13.4 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 3 assignments used, quality = 1.00: * QB ALA 63 + HA ALA 63 OK 100 100 100 100 2.1-2.1 2.1=100 HG3 ARG 70 - HA ALA 63 far 0 81 0 - 8.0-11.5 QB ALA 117 - HA ALA 63 far 0 65 0 - 9.5-11.8 Violated in 0 structures by 0.00 A. Peak 155 from c13no.peaks (4.10, 1.55, 18.36 ppm; 2.58 A): 2 out of 9 assignments used, quality = 1.00: * HA ALA 63 + QB ALA 63 OK 100 100 100 100 2.1-2.1 2.1=100 HA GLU 114 + QB ALA 117 OK 27 55 100 49 2.6-3.3 577/2.9=26, 2062=17...(4) HA GLN 64 - QB ALA 63 far 0 85 0 - 3.7-3.8 HD2 PRO 58 - QB ALA 117 far 0 59 0 - 7.3-8.2 HA TYR 52 - QB ALA 63 far 0 100 0 - 7.9-8.7 HD2 PRO 58 - QB ALA 63 far 0 97 0 - 8.5-9.1 HA ALA 63 - QB ALA 117 far 0 64 0 - 9.5-11.8 HA GLU 85 - QB ALA 63 far 0 63 0 - 9.5-11.9 HA GLU 114 - QB ALA 63 far 0 93 0 - 9.8-12.2 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 8 assignments used, quality = 1.00: * HB2 GLN 64 + HA GLN 64 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 GLU 67 - HA GLN 64 far 3 60 5 - 3.3-4.9 QG GLU 54 - HA TYR 52 far 0 53 0 - 6.4-8.4 HB2 GLN 64 - HA TYR 52 far 0 71 0 - 6.5-8.1 HG2 PRO 97 - HA TYR 52 far 0 71 0 - 7.1-9.7 HB VAL 119 - HA TYR 52 far 0 62 0 - 8.6-9.8 HG2 PRO 58 - HA TYR 52 far 0 48 0 - 9.2-9.9 QB GLN 107 - HA TYR 352 far 0 58 0 - 9.9-45.8 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 4 assignments used, quality = 1.00: * HG2 GLN 64 + HA GLN 64 OK 100 100 100 100 2.4-3.6 1337=95, 1.8/1339=78...(16) HG2 GLN 64 - HA TYR 52 far 0 71 0 - 6.0-8.5 HG2 GLN 71 - HA GLN 64 far 0 83 0 - 6.9-8.4 HA ARG 44 - HA GLN 64 far 0 99 0 - 9.9-12.5 Violated in 5 structures by 0.00 A. Peak 160 from c13no.peaks (4.12, 2.28, 29.07 ppm; 3.71 A): 1 out of 4 assignments used, quality = 1.00: * HA GLN 64 + HB2 GLN 64 OK 100 100 100 100 2.3-3.0 3.0=100 HA ALA 63 - HB2 GLN 64 far 0 85 0 - 5.7-6.5 HA PHE 50 - HB2 GLN 64 far 0 81 0 - 6.0-7.5 HA TYR 52 - HB2 GLN 64 far 0 85 0 - 6.5-8.1 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 2.4-3.0 3.0=100 HG2 GLN 71 - HB2 GLN 64 far 0 83 0 - 8.4-10.2 HA ARG 44 - HB2 GLN 64 far 0 99 0 - 9.5-11.7 Violated in 0 structures by 0.00 A. Peak 163 from c13no.peaks (3.92, 3.92, 58.51 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 65 + HA LEU 65 OK 100 100 - 100 Peak 164 from c13no.peaks (1.95, 3.92, 58.51 ppm; 3.97 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LEU 65 + HA LEU 65 OK 100 100 100 100 2.4-3.0 3.0=100 QB ARG 46 - HA LEU 65 far 0 78 0 - 7.0-8.7 Violated in 0 structures by 0.00 A. Peak 165 from c13no.peaks (1.35, 3.92, 58.51 ppm; 4.03 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 65 + HA LEU 65 OK 100 100 100 100 2.5-3.0 3.0=100 HB3 LEU 89 - HA LEU 65 far 0 90 0 - 9.3-11.4 Violated in 0 structures by 0.00 A. Peak 166 from c13no.peaks (0.98, 3.92, 58.51 ppm; 3.89 A): 2 out of 4 assignments used, quality = 1.00: * HG LEU 65 + HA LEU 65 OK 100 100 100 100 2.4-3.7 3.7=100 QD2 LEU 68 + HA LEU 65 OK 54 98 63 88 2.9-5.0 2.1/2378=73...(7) QD2 LEU 87 - HA LEU 65 far 0 76 0 - 5.5-9.0 Violated in 0 structures by 0.00 A. Peak 167 from c13no.peaks (0.75, 3.92, 58.51 ppm; 3.74 A): 1 out of 6 assignments used, quality = 1.00: * QD1 LEU 65 + HA LEU 65 OK 100 100 100 100 3.0-3.9 8287=99, 2.1/793=77...(13) QD1 LEU 87 - HA LEU 65 far 2 93 3 - 3.9-8.6 QD1 LEU 84 - HA LEU 65 far 0 93 0 - 7.1-8.6 QD2 LEU 89 - HA LEU 65 far 0 90 0 - 7.9-10.2 QD2 LEU 45 - HA LEU 65 far 0 73 0 - 9.6-10.9 Violated in 10 structures by 0.05 A. Peak 168 from c13no.peaks (0.60, 3.92, 58.51 ppm; 3.58 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 65 + HA LEU 65 OK 100 100 100 100 1.6-2.8 793=100, 2.1/8287=70...(12) HG2 ARG 44 - HA LEU 65 far 0 99 0 - 8.3-12.1 Violated in 0 structures by 0.00 A. Peak 169 from c13no.peaks (3.92, 1.95, 44.11 ppm; 4.53 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 65 + HB2 LEU 65 OK 100 100 100 100 2.4-3.0 3.0=100 HA LEU 89 - HB2 LEU 65 far 2 87 3 - 5.3-7.1 HA ALA 116 - HB2 LEU 65 far 0 99 0 - 9.0-10.9 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 - 7.0-9.6 HB3 LEU 93 - HB2 LEU 65 far 0 83 0 - 8.6-11.1 HB3 LEU 86 - HB2 LEU 65 far 0 97 0 - 8.9-12.7 Violated in 0 structures by 0.00 A. Peak 172 from c13no.peaks (0.98, 1.95, 44.11 ppm; 4.14 A): 1 out of 5 assignments used, quality = 1.00: * HG LEU 65 + HB2 LEU 65 OK 100 100 100 100 2.2-3.0 3.0=100 QD2 LEU 68 - HB2 LEU 65 far 5 98 5 - 4.9-7.0 QD2 LEU 87 - HB2 LEU 65 far 4 76 5 - 4.5-9.5 QG2 VAL 119 - HB2 LEU 65 far 0 99 0 - 8.6-11.2 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 6 assignments used, quality = 1.00: * QD1 LEU 65 + HB2 LEU 65 OK 100 100 100 100 1.9-3.1 3.1=100 QD1 LEU 87 - HB2 LEU 65 lone 3 93 25 11 2.8-8.8 318/2383=6, 8273/2356=5 QD2 LEU 89 - HB2 LEU 65 far 0 90 0 - 5.9-8.3 QD1 LEU 84 - HB2 LEU 65 far 0 93 0 - 6.4-8.6 QD2 LEU 45 - HB2 LEU 65 far 0 73 0 - 9.6-12.7 Violated in 0 structures by 0.00 A. Peak 174 from c13no.peaks (0.60, 1.95, 44.11 ppm; 4.13 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 65 + HB2 LEU 65 OK 100 100 100 100 1.9-3.2 3.1=100 HG2 ARG 44 - HB2 LEU 65 far 0 99 0 - 8.3-14.3 Violated in 0 structures by 0.00 A. Peak 175 from c13no.peaks (3.92, 1.35, 44.11 ppm; 4.28 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 65 + HB3 LEU 65 OK 100 100 100 100 2.5-3.0 3.0=100 HA LEU 89 - HB3 LEU 65 far 0 87 0 - 5.2-7.0 HA ALA 116 - HB3 LEU 65 far 0 99 0 - 8.7-10.9 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 5 assignments used, quality = 1.00: * HB2 LEU 65 + HB3 LEU 65 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 113 - HB3 LEU 65 far 0 63 0 - 9.1-12.2 QB ARG 46 - HB3 LEU 65 far 0 78 0 - 9.1-11.3 HB3 GLU 81 - HB3 LEU 65 far 0 99 0 - 9.4-13.6 HB2 LEU 93 - HB3 LEU 65 far 0 90 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 177 from c13no.peaks (1.35, 1.35, 44.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 65 + HB3 LEU 65 OK 100 100 - 100 Peak 178 from c13no.peaks (0.98, 1.35, 44.11 ppm; 4.09 A): 1 out of 5 assignments used, quality = 1.00: * HG LEU 65 + HB3 LEU 65 OK 100 100 100 100 2.2-3.0 3.0=100 QD2 LEU 87 - HB3 LEU 65 far 4 76 5 - 4.8-9.0 QD2 LEU 68 - HB3 LEU 65 far 0 98 0 - 5.1-7.2 QG2 VAL 119 - HB3 LEU 65 far 0 99 0 - 9.0-10.9 Violated in 0 structures by 0.00 A. Peak 179 from c13no.peaks (0.75, 1.35, 44.11 ppm; 3.84 A): 1 out of 5 assignments used, quality = 1.00: * QD1 LEU 65 + HB3 LEU 65 OK 100 100 100 100 1.9-3.2 3.1=100 QD1 LEU 87 - HB3 LEU 65 far 9 93 10 - 3.9-8.5 QD2 LEU 89 - HB3 LEU 65 far 0 90 0 - 5.6-8.3 QD1 LEU 84 - HB3 LEU 65 far 0 93 0 - 6.6-8.4 Violated in 0 structures by 0.00 A. Peak 180 from c13no.peaks (0.60, 1.35, 44.11 ppm; 3.94 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 65 + HB3 LEU 65 OK 100 100 100 100 2.0-3.2 3.1=100 HG2 ARG 44 - HB3 LEU 65 far 0 99 0 - 9.9-13.4 Violated in 0 structures by 0.00 A. Peak 181 from c13no.peaks (3.80, 3.80, 60.81 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ARG 66 + HA ARG 66 OK 100 100 - 100 HA GLU 113 + HA GLU 113 OK 58 58 - 100 Peak 182 from c13no.peaks (1.86, 3.80, 60.81 ppm; 3.15 A): 1 out of 6 assignments used, quality = 1.00: * QB ARG 66 + HA ARG 66 OK 100 100 100 100 2.1-2.2 2.5=100 HB2 LYS 80 - HA ARG 66 far 0 96 0 - 4.3-8.3 QB ARG 66 - HA GLU 113 far 0 58 0 - 5.9-8.0 HB3 PRO 109 - HA GLU 113 far 0 34 0 - 6.5-7.8 HG2 GLN 91 - HA ARG 66 far 0 76 0 - 7.3-9.2 HB2 LYS 80 - HA GLU 113 far 0 51 0 - 8.0-13.0 Violated in 0 structures by 0.00 A. Peak 183 from c13no.peaks (1.59, 3.80, 60.81 ppm; 3.85 A): 1 out of 7 assignments used, quality = 1.00: * QG ARG 66 + HA ARG 66 OK 100 100 100 100 3.1-3.3 3.4=100 QG ARG 66 - HA GLU 113 far 0 58 0 - 5.0-8.6 QB ALA 43 - HA ARG 66 far 0 87 0 - 7.3-10.0 QG ARG 48 - HA ARG 66 far 0 65 0 - 7.8-11.6 QG ARG 74 - HA ARG 66 far 0 100 0 - 8.3-10.3 QB ALA 95 - HA ARG 66 far 0 81 0 - 9.4-10.7 Violated in 0 structures by 0.00 A. Peak 184 from c13no.peaks (3.09, 3.80, 60.81 ppm; 4.75 A): 1 out of 7 assignments used, quality = 1.00: * HD2 ARG 66 + HA ARG 66 OK 100 100 100 100 4.5-5.5 1.8/1292=73, 940/3.0=67...(10) HA CYS 69 - HA ARG 66 far 10 65 15 - 5.4-6.1 HD2 ARG 66 - HA GLU 113 far 3 58 5 - 4.5-8.1 HB2 PHE 92 - HA ARG 66 far 0 95 0 - 7.2-9.8 HB2 PHE 92 - HA GLU 113 far 0 50 0 - 7.2-8.9 HE2 LYS 80 - HA ARG 66 far 0 99 0 - 7.6-11.9 HE2 LYS 80 - HA GLU 113 far 0 55 0 - 8.5-16.5 Violated in 16 structures by 0.36 A. Peak 185 from c13no.peaks (3.80, 1.86, 30.54 ppm; 3.62 A): 1 out of 6 assignments used, quality = 1.00: * HA ARG 66 + QB ARG 66 OK 100 100 100 100 2.1-2.2 2.5=100 HA LEU 62 - QB ARG 66 far 15 85 18 - 3.6-5.8 HD3 PRO 112 - QB ARG 66 poor 14 99 28 50 3.7-6.2 8202/3147=24...(4) HA LYS 80 - QB ARG 66 far 0 97 0 - 4.8-7.8 HA GLU 113 - QB ARG 66 far 0 100 0 - 5.9-8.0 HA2 GLY 110 - QB ARG 66 far 0 85 0 - 9.7-12.3 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 6 assignments used, quality = 1.00: * QG ARG 66 + QB ARG 66 OK 100 100 100 100 2.0-2.1 2.1=100 QG ARG 74 - QB ARG 66 far 0 100 0 - 7.8-9.9 QB ALA 43 - QB ARG 66 far 0 87 0 - 8.0-10.6 QB ALA 95 - QB ARG 66 far 0 81 0 - 8.4-10.2 QG ARG 48 - QB ARG 66 far 0 65 0 - 8.7-11.9 Violated in 0 structures by 0.00 A. Peak 188 from c13no.peaks (3.09, 1.86, 30.54 ppm; 3.66 A): 1 out of 4 assignments used, quality = 1.00: * HD2 ARG 66 + QB ARG 66 OK 100 100 100 100 2.0-3.3 3.2=100 HE2 LYS 80 - QB ARG 66 far 0 99 0 - 5.2-10.9 HB2 PHE 92 - QB ARG 66 far 0 95 0 - 6.3-8.9 HA CYS 69 - QB ARG 66 far 0 65 0 - 6.5-7.4 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; 3.32 A): 2 out of 4 assignments used, quality = 0.99: * HG2 GLU 67 + HA GLU 67 OK 97 100 100 97 2.2-3.9 1.8/191=63, 1363=58...(7) HG3 GLU 60 + HA GLU 60 OK 69 70 100 98 2.7-3.7 4.2=51, 860/3.0=48...(13) HB2 PRO 58 - HA GLU 60 far 0 72 0 - 7.5-8.6 HG2 GLU 67 - HA GLU 60 far 0 91 0 - 8.7-10.1 Violated in 2 structures by 0.00 A. Peak 191 from c13no.peaks (2.25, 4.21, 59.21 ppm; 3.60 A): 1 out of 8 assignments used, quality = 0.99: * HG3 GLU 67 + HA GLU 67 OK 99 100 100 99 2.9-3.4 1364=71, 1.8/1363=62...(8) HB2 GLN 64 - HA GLU 60 far 0 49 0 - 5.1-7.4 HB2 GLN 64 - HA GLU 67 far 0 60 0 - 7.2-7.7 HG2 PRO 58 - HA GLU 60 far 0 89 0 - 7.7-9.0 HG3 GLU 113 - HA GLU 60 far 0 47 0 - 8.6-13.9 HG3 GLU 76 - HA GLU 67 far 0 57 0 - 9.9-15.7 HG3 GLU 67 - HA GLU 60 far 0 91 0 - 10.0-11.2 HG3 GLU 85 - HA GLU 67 far 0 100 0 - 10.0-15.0 Violated in 0 structures by 0.00 A. Peak 192 from c13no.peaks (4.07, 4.07, 58.02 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 68 + HA LEU 68 OK 100 100 - 100 Peak 193 from c13no.peaks (2.16, 4.07, 58.02 ppm; 3.49 A): 2 out of 3 assignments used, quality = 1.00: * HB2 LEU 68 + HA LEU 68 OK 100 100 100 100 2.4-3.0 3.0=100 QB GLN 71 + HA LEU 68 OK 39 78 80 62 2.6-4.6 2.5/2488=40, 3.2/2516=37 HB3 GLN 64 - HA LEU 68 far 0 78 0 - 5.8-6.8 Violated in 0 structures by 0.00 A. Peak 194 from c13no.peaks (2.04, 4.07, 58.02 ppm; 3.76 A): 1 out of 2 assignments used, quality = 1.00: * HG LEU 68 + HA LEU 68 OK 100 100 100 100 2.4-3.5 3.7=100 QG PRO 38 - HA LEU 68 far 0 99 0 - 6.1-13.7 Violated in 0 structures by 0.00 A. Peak 195 from c13no.peaks (1.05, 4.07, 58.02 ppm; 3.66 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 68 + HA LEU 68 OK 100 100 100 100 3.4-4.0 2.1/809=85, 4.0=79...(12) Violated in 16 structures by 0.15 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 1.8-3.0 809=100, 2.1/195=55...(13) HG LEU 65 - HA LEU 68 far 0 98 0 - 7.4-9.4 Violated in 0 structures by 0.00 A. Peak 197 from c13no.peaks (4.07, 2.16, 43.23 ppm; 4.57 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 68 + HB2 LEU 68 OK 100 100 100 100 2.4-3.0 3.0=100 HA ALA 43 - HB2 LEU 68 far 6 83 8 - 4.4-8.5 HA ALA 42 - HB2 LEU 68 far 0 99 0 - 8.9-12.4 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 2 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 - 6.5-14.6 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 1.9-2.8 3.1=100 Violated in 0 structures by 0.00 A. Peak 201 from c13no.peaks (0.97, 2.16, 43.23 ppm; 3.76 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 68 + HB2 LEU 68 OK 100 100 100 100 2.0-3.2 3.1=100 HG LEU 65 - HB2 LEU 68 far 0 98 0 - 4.7-7.1 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 2.5-3.0 3.0=100 HD3 ARG 44 - HA CYS 69 far 15 99 15 - 4.3-7.4 HB3 PHE 50 - HA CYS 69 far 0 95 0 - 8.0-9.9 HG2 MET 83 - HA CYS 69 far 0 99 0 - 9.7-11.5 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 2.2-2.8 3.0=100 HG2 PRO 112 - HA CYS 69 far 0 63 0 - 7.8-10.8 Violated in 0 structures by 0.00 A. Peak 205 from c13no.peaks (3.12, 2.60, 26.90 ppm; 4.24 A): 1 out of 3 assignments used, quality = 1.00: * HA CYS 69 + HB2 CYS 69 OK 100 100 100 100 2.5-3.0 3.0=100 HD2 ARG 66 - HB2 CYS 69 far 0 65 0 - 7.7-9.0 HB2 PHE 92 - HB2 CYS 69 far 0 93 0 - 8.1-10.1 Violated in 0 structures by 0.00 A. Peak 206 from c13no.peaks (2.60, 2.60, 26.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 CYS 69 + HB2 CYS 69 OK 100 100 - 100 Peak 207 from c13no.peaks (2.51, 2.60, 26.90 ppm; 3.48 A): 1 out of 3 assignments used, quality = 1.00: * HB3 CYS 69 + HB2 CYS 69 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 PRO 112 - HB2 CYS 69 far 0 63 0 - 5.4-8.2 HG3 GLN 64 - HB2 CYS 69 far 0 68 0 - 9.8-11.7 Violated in 0 structures by 0.00 A. Peak 208 from c13no.peaks (3.12, 2.51, 26.90 ppm; 4.19 A): 1 out of 3 assignments used, quality = 1.00: * HA CYS 69 + HB3 CYS 69 OK 100 100 100 100 2.2-2.8 3.0=100 HB2 PHE 92 - HB3 CYS 69 far 0 93 0 - 9.0-11.0 HD2 ARG 66 - HB3 CYS 69 far 0 65 0 - 9.2-10.1 Violated in 0 structures by 0.00 A. Peak 209 from c13no.peaks (2.60, 2.51, 26.90 ppm; 3.44 A): 1 out of 4 assignments used, quality = 1.00: * HB2 CYS 69 + HB3 CYS 69 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 ARG 44 - HB3 CYS 69 far 0 99 0 - 4.5-7.8 HB3 PHE 50 - HB3 CYS 69 far 0 95 0 - 7.7-10.4 HG2 MET 83 - HB3 CYS 69 far 0 99 0 - 8.0-10.5 Violated in 0 structures by 0.00 A. Peak 210 from c13no.peaks (2.51, 2.51, 26.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 CYS 69 + HB3 CYS 69 OK 100 100 - 100 Peak 211 from c13no.peaks (3.62, 3.62, 60.59 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 70 + HA ARG 70 OK 100 100 - 100 Peak 212 from c13no.peaks (1.98, 3.62, 60.59 ppm; 3.27 A): 2 out of 4 assignments used, quality = 1.00: * QB ARG 70 + HA ARG 70 OK 100 100 100 100 2.1-2.3 2.5=100 QG PRO 75 + HA ARG 70 OK 35 99 43 83 2.2-4.9 2.2/2688=43, 2.2/2687=43...(8) QB GLU 76 - HA ARG 70 far 0 96 0 - 5.4-8.0 QB GLN 82 - HA ARG 70 far 0 83 0 - 9.2-11.6 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 6 assignments used, quality = 1.00: * HG3 ARG 70 + HA ARG 70 OK 100 100 100 100 2.8-4.2 3.8=87, 1.8/1195=73...(16) ?HB3 LEU 73 + HA ARG 70 OK 32 59 73 75 2.5-5.6 997/314=69, 2678/2688=19 HB3 LEU 68 - HA ARG 70 far 0 95 0 - 7.3-8.0 HB3 ARG 78 - HA ARG 70 far 0 100 0 - 7.6-12.0 HB2 ARG 44 - HA ARG 70 far 0 68 0 - 8.0-11.4 QB ALA 63 - HA ARG 70 far 0 81 0 - 9.8-11.1 Violated in 5 structures by 0.03 A. Peak 214 from c13no.peaks (3.23, 3.62, 60.59 ppm; 3.72 A): 1 out of 3 assignments used, quality = 1.00: * HD2 ARG 70 + HA ARG 70 OK 100 100 100 100 2.1-4.1 3.0/1195=57, 3.0/213=44...(15) HA LEU 73 - HA ARG 70 far 0 99 0 - 4.9-6.0 QD ARG 46 - HA ARG 70 far 0 68 0 - 9.3-13.5 Violated in 15 structures by 0.20 A. Peak 215 from c13no.peaks (3.62, 1.98, 30.39 ppm; 3.77 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 70 + QB ARG 70 OK 100 100 100 100 2.1-2.3 2.5=100 Violated in 0 structures by 0.00 A. Peak 216 from c13no.peaks (1.98, 1.98, 30.39 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB ARG 70 + QB ARG 70 OK 100 100 - 100 HB2 GLU 53 + HB2 GLU 53 OK 86 86 - 100 Peak 217 from c13no.peaks (1.53, 1.98, 30.39 ppm; 3.42 A): 1 out of 8 assignments used, quality = 1.00: * HG3 ARG 70 + QB ARG 70 OK 100 100 100 100 2.1-2.5 2.5=100 HB3 LEU 68 - QB ARG 70 far 0 95 0 - 6.0-7.1 QG ARG 108 - HB2 GLU 353 far 0 87 0 - 6.9-50.4 QB ALA 63 - QB ARG 70 far 0 81 0 - 7.2-8.4 HB2 ARG 44 - QB ARG 70 far 0 68 0 - 8.4-11.5 HB3 ARG 78 - QB ARG 70 far 0 100 0 - 8.4-12.1 HB2 LEU 96 - HB2 GLU 53 far 0 74 0 - 9.9-12.5 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 8 assignments used, quality = 1.00: * QB GLN 71 + HA GLN 71 OK 100 100 100 100 2.1-2.4 2.5=100 QB GLU 85 - HA GLN 82 poor 8 45 55 31 1.9-4.4 3.9/381=14, 3.4/385=11 HG3 MET 83 - HA GLN 82 far 0 56 0 - 5.8-7.6 QB GLU 67 - HA GLN 71 far 0 85 0 - 6.6-7.9 HB2 LEU 68 - HA GLN 71 far 0 78 0 - 7.0-8.7 QB GLU 114 - HA GLN 82 far 0 32 0 - 7.2-12.4 QG GLU 90 - HA GLN 82 far 0 59 0 - 8.3-12.7 HG3 MET 83 - HA GLN 71 far 0 98 0 - 9.4-13.4 Violated in 0 structures by 0.00 A. Peak 221 from c13no.peaks (2.71, 3.98, 59.02 ppm; 3.58 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLN 71 + HA GLN 71 OK 100 100 100 100 2.7-3.7 1355=100, 271/2.9=59...(8) HA ARG 44 - HA GLN 71 far 0 65 0 - 7.7-9.8 Violated in 11 structures by 0.06 A. Peak 222 from c13no.peaks (3.98, 2.14, 28.91 ppm; 3.20 A): 1 out of 7 assignments used, quality = 1.00: * HA GLN 71 + QB GLN 71 OK 100 100 100 100 2.1-2.4 2.5=100 HD2 PRO 75 - QB GLN 71 far 0 81 0 - 6.3-8.4 HA PHE 92 - HB3 GLN 64 far 0 80 0 - 7.3-10.7 HA ARG 46 - QB GLN 71 far 0 100 0 - 7.9-10.7 HA GLN 59 - HB3 GLN 64 far 0 63 0 - 8.9-10.3 HA ARG 46 - HB3 GLN 64 far 0 90 0 - 8.9-11.2 HA GLN 91 - HB3 GLN 64 far 0 87 0 - 9.6-12.7 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 2.1-2.5 2.5=100 HG2 GLN 64 + HB3 GLN 64 OK 70 70 100 100 2.4-3.0 3.0=100 HA ARG 44 - QB GLN 71 far 0 65 0 - 5.1-7.8 HG2 GLN 71 - HB3 GLN 64 far 0 91 0 - 7.6-9.6 HA ARG 44 - HB3 GLN 64 far 0 54 0 - 9.5-12.1 Violated in 0 structures by 0.00 A. Peak 225 from c13no.peaks (4.89, 4.89, 58.02 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA TRP 72 + HA TRP 72 OK 100 100 - 100 Peak 226 from c13no.peaks (3.32, 4.89, 58.02 ppm; 5.23 A): 1 out of 1 assignment used, quality = 1.00: * HB2 TRP 72 + HA TRP 72 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 227 from c13no.peaks (2.76, 4.89, 58.02 ppm; 4.08 A): 2 out of 5 assignments used, quality = 1.00: * HB3 TRP 72 + HA TRP 72 OK 100 100 100 100 2.2-2.4 3.0=100 QB PRO 40 + HA TRP 72 OK 46 65 100 70 1.9-3.6 220/50=28, 1629/1632=16...(10) HA ARG 44 - HA TRP 72 far 0 57 0 - 5.3-9.1 HB2 ASP 37 - HA TRP 72 far 0 60 0 - 6.5-12.0 HD3 ARG 78 - HA TRP 72 far 0 98 0 - 9.7-15.8 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 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 229 from c13no.peaks (3.32, 3.32, 28.49 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 TRP 72 + HB2 TRP 72 OK 100 100 - 100 Peak 230 from c13no.peaks (2.76, 3.32, 28.49 ppm; 3.82 A): 3 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 34 65 80 66 2.3-5.0 1567/3.9=24, 227/3.0=17...(9) HA ARG 44 + HB2 TRP 72 OK 21 57 55 68 3.2-8.1 4.9/2635=27, ~2643=24...(9) HB2 ASP 37 - HB2 TRP 72 far 0 60 0 - 8.6-12.2 HD3 ARG 78 - HB2 TRP 72 far 0 98 0 - 9.4-16.0 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 2.2-2.4 3.0=100 Violated in 0 structures by 0.00 A. Peak 232 from c13no.peaks (3.32, 2.76, 28.49 ppm; 3.78 A): 1 out of 1 assignment used, quality = 1.00: * HB2 TRP 72 + HB3 TRP 72 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 233 from c13no.peaks (2.76, 2.76, 28.49 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 TRP 72 + HB3 TRP 72 OK 100 100 - 100 Peak 234 from c13no.peaks (3.23, 3.23, 57.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 73 + HA LEU 73 OK 100 100 - 100 Peak 235 from c13no.peaks (1.26, 3.23, 57.48 ppm; 4.26 A): 2 out of 2 assignments used, quality = 1.00: * HB2 LEU 73 + HA LEU 73 OK 100 100 100 100 2.2-3.0 2.9=100 ?HB3 LEU 73 + HA LEU 73 OK 88 92 100 96 2.2-3.0 239=46, 752/3.0=43...(7) Violated in 0 structures by 0.00 A. Peak 236 from c13no.peaks (0.79, 3.23, 57.48 ppm; 4.17 A): 2 out of 3 assignments used, quality = 1.00: * HG LEU 73 + HA LEU 73 OK 100 100 100 100 2.1-3.6 4.3=93, 2.1/1783=89...(38) ?HB3 LEU 73 + HA LEU 73 OK 90 98 100 92 2.2-3.0 754/3.0=47, 1931/1783=41...(6) QD1 LEU 45 - HA LEU 73 far 0 63 0 - 8.9-13.0 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 3 assignments used, quality = 1.00: * QD1 LEU 73 + HA LEU 73 OK 100 100 100 100 2.4-3.9 4.1=100 ?HB3 LEU 73 + HA LEU 73 OK 24 39 100 59 2.2-3.0 1777/1783=19, 755/3.0=16...(8) HB3 ARG 44 - HA LEU 73 far 0 93 0 - 5.9-8.9 Violated in 0 structures by 0.00 A. Peak 238 from c13no.peaks (-0.65, 3.23, 57.48 ppm; 3.45 A): 1 out of 1 assignment used, quality = 0.99: * QD2 LEU 73 + HA LEU 73 OK 99 99 100 100 1.8-4.1 1783=100, 2.1/1922=53...(32) Violated in 9 structures by 0.18 A. Peak 239 from c13no.peaks (3.23, 1.26, 42.84 ppm; 4.54 A): 2 out of 5 assignments used, quality = 1.00: * HA LEU 73 + HB2 LEU 73 OK 100 100 100 100 2.2-3.0 2.9=100 HA LEU 73 +?HB3 LEU 73 OK 89 92 100 97 2.2-3.0 235=47, 3.0/752=44...(7) HD2 ARG 70 - HB2 LEU 73 far 5 99 5 - 4.5-9.5 Violated in 0 structures by 0.00 A. Peak 240 from c13no.peaks (1.26, 1.26, 42.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 73 + HB2 LEU 73 OK 100 100 - 100 Peak 241 from c13no.peaks (0.79, 1.26, 42.84 ppm; 3.96 A): 3 out of 7 assignments used, quality = 1.00: * HG LEU 73 + HB2 LEU 73 OK 100 100 100 100 2.3-3.0 3.0=100 ?HB3 LEU 73 + HB2 LEU 73 OK 88 98 100 90 1.8-1.8 1931/3.1=41, 8277/3.1=41...(6) HG LEU 73 +?HB3 LEU 73 OK 86 92 100 93 2.4-3.0 2.1/1920=44, 1910=44...(7) QD1 LEU 89 - HB2 LEU 73 far 0 73 0 - 9.3-12.9 QD1 LEU 45 - HB2 LEU 73 far 0 63 0 - 9.5-13.9 Violated in 0 structures by 0.00 A. Peak 242 from c13no.peaks (0.28, 1.26, 42.84 ppm; 4.03 A): 3 out of 7 assignments used, quality = 1.00: * QD1 LEU 73 + HB2 LEU 73 OK 100 100 100 100 1.9-3.2 3.1=100 QD1 LEU 73 +?HB3 LEU 73 OK 88 92 100 96 1.9-3.1 1920=46, 2.1/243=40...(9) ?HB3 LEU 73 + HB2 LEU 73 OK 23 39 100 57 1.8-1.8 1777/3.1=19, 237/2.9=15...(7) HB3 ARG 44 - HB2 LEU 73 far 0 93 0 - 6.4-10.0 QD2 LEU 62 - HB2 LEU 73 far 0 100 0 - 9.7-13.1 Violated in 0 structures by 0.00 A. Peak 243 from c13no.peaks (-0.65, 1.26, 42.84 ppm; 4.33 A): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 73 + HB2 LEU 73 OK 99 99 100 100 2.0-3.2 3.1=100 QD2 LEU 73 +?HB3 LEU 73 OK 85 89 100 95 1.9-3.2 2.1/1920=45, 2.1/1910=43...(8) Violated in 0 structures by 0.00 A. Peak 244 from c13no.peaks (4.35, 4.35, 64.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 75 + HA PRO 75 OK 100 100 - 100 Peak 245 from c13no.peaks (2.09, 4.35, 64.12 ppm; 3.78 A): 1 out of 1 assignment used, quality = 1.00: * QB PRO 75 + HA PRO 75 OK 100 100 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 246 from c13no.peaks (1.99, 4.35, 64.12 ppm; 4.09 A): 2 out of 5 assignments used, quality = 1.00: * QG PRO 75 + HA PRO 75 OK 100 100 100 100 3.5-3.5 3.5=100 QB GLU 76 + HA PRO 75 OK 29 100 43 68 4.2-5.2 1731/2694=51, ~2719=20...(4) HB2 GLU 81 - HA PRO 75 far 2 65 3 - 2.6-10.9 QB ARG 70 - HA PRO 75 far 0 99 0 - 5.5-7.9 QB GLN 82 - HA PRO 75 far 0 96 0 - 5.5-7.9 Violated in 0 structures by 0.00 A. Peak 247 from c13no.peaks (4.35, 2.09, 32.40 ppm; 4.06 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 75 + QB PRO 75 OK 100 100 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 248 from c13no.peaks (2.09, 2.09, 32.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB PRO 75 + QB PRO 75 OK 100 100 - 100 Peak 249 from c13no.peaks (1.99, 2.09, 32.40 ppm; 2.47 A): 1 out of 5 assignments used, quality = 1.00: * QG PRO 75 + QB PRO 75 OK 100 100 100 100 2.0-2.0 2.0=100 HB2 GLU 81 - QB PRO 75 far 2 65 3 - 1.9-8.0 QB ARG 70 - QB PRO 75 far 0 99 0 - 3.9-6.5 QB GLN 82 - QB PRO 75 far 0 96 0 - 4.3-7.5 QB GLU 76 - QB PRO 75 far 0 100 0 - 4.6-5.3 Violated in 0 structures by 0.00 A. Peak 250 from c13no.peaks (4.19, 4.19, 58.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 76 + HA GLU 76 OK 100 100 - 100 Peak 252 from c13no.peaks (1.99, 4.19, 58.83 ppm; 2.84 A): 1 out of 5 assignments used, quality = 1.00: * QB GLU 76 + HA GLU 76 OK 100 100 100 100 2.1-2.2 2.5=100 QG PRO 75 - HA GLU 76 far 0 100 0 - 4.2-4.7 HB2 GLU 81 - HA GLU 76 far 0 76 0 - 6.0-13.2 QB ARG 70 - HA GLU 76 far 0 96 0 - 6.6-9.5 QB GLN 82 - HA GLU 76 far 0 99 0 - 8.8-11.2 Violated in 0 structures by 0.00 A. Peak 258 from c13no.peaks (4.19, 1.99, 28.30 ppm; 3.51 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 76 + QB GLU 76 OK 100 100 100 100 2.1-2.2 2.5=100 HA GLU 67 - QB GLU 76 far 0 85 0 - 8.7-11.9 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 2.5-2.7 3.0=100 HG3 GLU 81 - HA VAL 77 far 0 60 0 - 5.8-13.3 HB2 MET 83 - HA VAL 77 far 0 60 0 - 7.8-10.3 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 4 assignments used, quality = 1.00: * QG1 VAL 77 + HA VAL 77 OK 100 100 100 100 2.0-2.2 672=100, 2763/3.0=37...(8) QG2 VAL 77 + HA VAL 77 OK 88 89 100 99 3.1-3.2 3.2=84, 2.1/672=63...(9) QD2 LEU 86 - HA VAL 77 far 0 95 0 - 9.4-14.3 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 4 assignments used, quality = 1.00: * QG2 VAL 77 + HA VAL 77 OK 99 100 100 99 3.1-3.2 3.2=84, 2.1/672=63...(9) QG1 VAL 77 + HA VAL 77 OK 87 89 100 98 2.0-2.2 672=89, 2763/3.0=33...(8) QD2 LEU 86 - HA VAL 77 far 0 100 0 - 9.4-14.3 Violated in 0 structures by 0.00 A. Peak 266 from c13no.peaks (4.42, 2.19, 34.56 ppm; 3.15 A): 1 out of 3 assignments used, quality = 1.00: * HA VAL 77 + HB VAL 77 OK 100 100 100 100 2.5-2.7 3.0=100 HA SER 79 - HB VAL 77 far 0 83 0 - 7.8-8.4 HB2 SER 79 - HB VAL 77 far 0 83 0 - 8.6-10.2 Violated in 0 structures by 0.00 A. Peak 267 from c13no.peaks (2.19, 2.19, 34.56 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB VAL 77 + HB VAL 77 OK 100 100 - 100 Peak 268 from c13no.peaks (0.90, 2.19, 34.56 ppm; 2.67 A): 2 out of 4 assignments used, quality = 1.00: * QG1 VAL 77 + HB VAL 77 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 VAL 77 + HB VAL 77 OK 89 89 100 100 2.1-2.1 2.1=100 QD2 LEU 86 - HB VAL 77 far 0 95 0 - 7.7-13.0 Violated in 0 structures by 0.00 A. Peak 269 from c13no.peaks (0.88, 2.19, 34.56 ppm; 2.67 A): 2 out of 4 assignments used, quality = 1.00: * QG2 VAL 77 + HB VAL 77 OK 100 100 100 100 2.1-2.1 2.1=100 QG1 VAL 77 + HB VAL 77 OK 89 89 100 100 2.1-2.1 2.1=100 QD2 LEU 86 - HB VAL 77 far 0 100 0 - 7.7-13.0 Violated in 0 structures by 0.00 A. Peak 270 from c13no.peaks (4.63, 4.63, 56.61 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 78 + HA ARG 78 OK 100 100 - 100 Peak 271 from c13no.peaks (1.70, 4.63, 56.61 ppm; 3.94 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ARG 78 + HA ARG 78 OK 100 100 100 100 2.4-2.5 3.0=100 Violated in 0 structures by 0.00 A. Peak 272 from c13no.peaks (1.77, 4.63, 56.61 ppm; 3.56 A): 1 out of 6 assignments used, quality = 1.00: * HG2 ARG 78 + HA ARG 78 OK 100 100 100 100 2.9-3.8 2816/3.0=68, 4.1=66...(14) QE MET 83 - HA ARG 78 far 7 100 8 - 4.1-8.1 QD LYS 80 - HA ARG 78 far 0 65 0 - 7.0-10.1 HB3 ARG 74 - HA ARG 78 far 0 60 0 - 7.2-9.9 QB LEU 84 - HA ARG 78 far 0 95 0 - 7.5-10.4 Violated in 6 structures by 0.05 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 2.3-5.0 3.0/272=87, 2807/3.0=85...(13) HE2 LYS 80 - HA ARG 78 far 2 87 3 - 5.4-9.5 Violated in 5 structures by 0.03 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 2.6-5.5 5.4=100 Violated in 1 structures by 0.00 A. Peak 275 from c13no.peaks (4.63, 1.70, 32.61 ppm; 5.13 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 78 + HB2 ARG 78 OK 100 100 100 100 2.4-2.5 3.0=100 Violated in 0 structures by 0.00 A. Peak 276 from c13no.peaks (1.70, 1.70, 32.61 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ARG 78 + HB2 ARG 78 OK 100 100 - 100 Peak 277 from c13no.peaks (1.77, 1.70, 32.61 ppm; 3.95 A): 2 out of 7 assignments used, quality = 1.00: * HG2 ARG 78 + HB2 ARG 78 OK 100 100 100 100 2.9-3.0 2.9=100 QE MET 83 + HB2 ARG 78 OK 52 100 53 99 3.1-6.5 1645/1.8=86, 1642/3.9=48...(12) HB3 ARG 74 - HB2 ARG 78 far 0 60 0 - 7.2-10.5 QB LEU 84 - HB2 ARG 78 far 0 95 0 - 7.8-9.4 QD LYS 80 - HB2 ARG 78 far 0 65 0 - 7.9-9.7 HB2 LEU 86 - HB2 ARG 78 far 0 100 0 - 8.7-12.5 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 2.0-3.7 3.9=100 HE2 LYS 80 - HB2 ARG 78 far 2 87 3 - 6.3-9.3 Violated in 0 structures by 0.00 A. Peak 279 from c13no.peaks (2.77, 1.70, 32.61 ppm; 5.35 A): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 78 + HB2 ARG 78 OK 100 100 100 100 2.2-3.8 3.9=100 Violated in 0 structures by 0.00 A. Peak 280 from c13no.peaks (4.45, 4.45, 56.67 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA SER 79 + HA SER 79 OK 100 100 - 100 Peak 281 from c13no.peaks (3.79, 3.79, 61.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LYS 80 + HA LYS 80 OK 100 100 - 100 Peak 282 from c13no.peaks (1.87, 3.79, 61.68 ppm; 3.66 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LYS 80 + HA LYS 80 OK 100 100 100 100 2.5-3.0 3.0=100 QB ARG 66 - HA LYS 80 far 0 96 0 - 4.8-7.8 Violated in 0 structures by 0.00 A. Peak 283 from c13no.peaks (1.62, 3.79, 61.68 ppm; 3.75 A): 1 out of 2 assignments used, quality = 0.99: * HG2 LYS 80 + HA LYS 80 OK 99 100 100 99 2.8-3.6 4.1=75, 1.8/730=74...(9) Violated in 0 structures by 0.00 A. Peak 284 from c13no.peaks (1.74, 3.79, 61.68 ppm; 3.70 A): 2 out of 7 assignments used, quality = 1.00: * QD LYS 80 + HA LYS 80 OK 100 100 100 100 2.3-4.5 2.5/730=62, 2.5/283=62...(18) QB LEU 84 + HA LYS 80 OK 85 93 95 96 2.3-4.2 2.3/2861=51, 3.2/2904=30...(13) HG2 ARG 78 - HA LYS 80 far 0 65 0 - 4.8-8.3 HG2 ARG 70 - HA LYS 80 far 0 100 0 - 5.0-11.3 HB2 LEU 86 - HA LYS 80 far 0 76 0 - 6.8-10.4 HG LEU 89 - HA LYS 80 far 0 97 0 - 8.3-14.9 Violated in 5 structures by 0.02 A. Peak 285 from c13no.peaks (3.08, 3.79, 61.68 ppm; 4.73 A): 1 out of 3 assignments used, quality = 1.00: * HE2 LYS 80 + HA LYS 80 OK 100 100 100 100 2.3-4.9 727=100, 2.5/741=78...(16) HD2 ARG 78 - HA LYS 80 far 13 87 15 - 4.6-9.5 HD2 ARG 66 - HA LYS 80 far 0 99 0 - 7.3-11.6 Violated in 3 structures by 0.01 A. Peak 286 from c13no.peaks (3.79, 1.87, 33.50 ppm; 4.30 A): 1 out of 7 assignments used, quality = 1.00: * HA LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.5-3.0 3.0=100 HA LEU 84 - HB2 LYS 80 far 5 65 8 - 4.9-7.6 HD3 PRO 112 - HB2 LYS 80 far 5 90 5 - 5.0-9.9 HA ARG 66 - HB2 LYS 80 far 2 97 3 - 4.3-8.3 HA LEU 62 - HB2 LYS 80 far 0 98 0 - 7.9-13.7 HA GLU 113 - HB2 LYS 80 far 0 99 0 - 8.0-13.0 HA2 GLY 110 - HB2 LYS 80 far 0 60 0 - 9.3-15.0 Violated in 0 structures by 0.00 A. Peak 287 from c13no.peaks (1.87, 1.87, 33.50 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 80 + HB2 LYS 80 OK 100 100 - 100 Peak 288 from c13no.peaks (1.62, 1.87, 33.50 ppm; 3.84 A): 1 out of 2 assignments used, quality = 1.00: * HG2 LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 289 from c13no.peaks (1.74, 1.87, 33.50 ppm; 3.17 A): 2 out of 8 assignments used, quality = 1.00: * QD LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.1-2.8 3.3=89, 2.5/2868=37...(18) QB LEU 84 + HB2 LYS 80 OK 40 93 53 82 2.1-5.1 2.3/2860=30, ~2849=21...(11) HG2 ARG 70 - HB2 LYS 80 far 0 100 0 - 4.7-11.7 HG2 ARG 78 - HB2 LYS 80 far 0 65 0 - 6.8-10.6 HB2 LEU 86 - HB2 LYS 80 far 0 76 0 - 8.1-12.8 HG LEU 89 - HB2 LYS 80 far 0 97 0 - 8.1-14.9 HB2 LEU 62 - HB2 LYS 80 far 0 97 0 - 8.6-14.1 Violated in 1 structures by 0.01 A. Peak 290 from c13no.peaks (3.08, 1.87, 33.50 ppm; 5.28 A): 1 out of 5 assignments used, quality = 1.00: * HE2 LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.0-4.2 4.8=100 HD2 ARG 66 - HB2 LYS 80 far 10 99 10 - 4.8-10.7 HD2 ARG 78 - HB2 LYS 80 far 0 87 0 - 6.5-11.4 HB3 PHE 92 - HB2 LYS 80 far 0 57 0 - 9.9-15.8 HB2 PHE 92 - HB2 LYS 80 far 0 81 0 - 10.0-15.2 Violated in 0 structures by 0.00 A. Peak 291 from c13no.peaks (3.83, 3.83, 61.06 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 81 + HA GLU 81 OK 100 100 - 100 Peak 292 from c13no.peaks (2.01, 3.83, 61.06 ppm; 3.29 A): 1 out of 7 assignments used, quality = 1.00: * HB2 GLU 81 + HA GLU 81 OK 100 100 100 100 2.2-2.3 3.0=100 QG PRO 75 - HA GLU 81 far 2 65 3 - 4.0-8.6 HB2 GLU 113 - HA GLU 81 far 0 100 0 - 4.9-9.8 QB GLN 82 - HA GLU 81 far 0 92 0 - 5.1-5.5 QB GLU 76 - HA GLU 81 far 0 76 0 - 6.2-12.5 HB2 PRO 109 - HA GLU 81 far 0 76 0 - 9.0-13.3 HG LEU 93 - HA GLU 81 far 0 89 0 - 9.6-16.7 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 4 assignments used, quality = 1.00: * HB3 GLU 81 + HA GLU 81 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 GLU 113 - HA GLU 81 far 0 81 0 - 6.4-11.1 HB2 ARG 74 - HA GLU 81 far 0 87 0 - 7.7-14.3 HB2 LEU 65 - HA GLU 81 far 0 99 0 - 8.2-12.1 Violated in 0 structures by 0.00 A. Peak 294 from c13no.peaks (2.42, 3.83, 61.06 ppm; 3.73 A): 1 out of 5 assignments used, quality = 1.00: * HG2 GLU 81 + HA GLU 81 OK 100 100 100 100 2.7-3.8 3.6=100 HG2 GLU 85 - HA GLU 81 poor 12 65 68 26 1.9-6.4 1085/2916=19, 2906=8 QG GLN 82 - HA GLU 81 far 0 63 0 - 4.7-6.4 HG2 GLU 114 - HA GLU 81 far 0 65 0 - 5.7-11.3 HG2 GLU 76 - HA GLU 81 far 0 57 0 - 8.9-14.7 Violated in 12 structures by 0.04 A. Peak 295 from c13no.peaks (3.83, 2.01, 29.28 ppm; 3.39 A): 1 out of 8 assignments used, quality = 1.00: * HA GLU 81 + HB2 GLU 81 OK 100 100 100 100 2.2-2.3 3.0=100 HA2 GLY 110 - HB2 GLU 81 far 2 93 3 - 3.6-12.0 HD3 PRO 112 - HB2 GLU 81 far 0 65 0 - 4.7-7.5 HA GLU 81 - HB2 GLU 113 far 0 67 0 - 4.9-9.8 HD3 PRO 58 - HB3 GLU 60 far 0 81 0 - 5.4-7.7 HD3 PRO 112 - HB2 GLU 113 far 0 37 0 - 5.7-6.2 HA GLU 54 - HB3 GLU 60 far 0 97 0 - 7.3-9.4 HA2 GLY 110 - HB2 GLU 113 far 0 57 0 - 7.8-10.0 Violated in 0 structures by 0.00 A. Peak 296 from c13no.peaks (2.01, 2.01, 29.28 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 GLU 81 + HB2 GLU 81 OK 100 100 - 100 HB3 GLU 60 + HB3 GLU 60 OK 94 94 - 100 HB2 GLU 113 + HB2 GLU 113 OK 66 66 - 100 Peak 297 from c13no.peaks (1.94, 2.01, 29.28 ppm; 2.40 A): 2 out of 9 assignments used, quality = 1.00: * HB3 GLU 81 + HB2 GLU 81 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 113 + HB2 GLU 113 OK 47 47 100 100 1.8-1.8 1.8=100 HB3 GLU 81 - HB2 GLU 113 far 2 67 3 - 2.9-11.1 HB3 GLU 113 - HB2 GLU 81 far 0 81 0 - 4.3-10.7 HG LEU 118 - HB2 GLU 113 far 0 66 0 - 8.3-9.7 HB2 ARG 74 - HB2 GLU 81 far 0 87 0 - 8.3-15.5 HB2 LEU 65 - HB2 GLU 113 far 0 64 0 - 9.0-11.8 HB2 LEU 65 - HB3 GLU 60 far 0 95 0 - 9.4-12.5 HB2 LEU 65 - HB2 GLU 81 far 0 99 0 - 9.6-13.3 Violated in 0 structures by 0.00 A. Peak 298 from c13no.peaks (2.42, 2.01, 29.28 ppm; 2.82 A): 2 out of 12 assignments used, quality = 1.00: * HG2 GLU 81 + HB2 GLU 81 OK 96 100 100 96 2.2-3.0 3.0=83, 2906/3.0=30...(9) HG2 GLU 60 + HB3 GLU 60 OK 91 92 100 99 2.3-3.0 3.0=82, 138/1.8=63...(15) HG2 GLU 85 - HB2 GLU 81 far 10 65 15 - 3.1-8.0 HG2 GLU 114 - HB2 GLU 113 far 4 37 10 - 3.5-7.7 QG GLN 82 - HB2 GLU 81 far 0 63 0 - 4.0-7.3 HG2 GLU 81 - HB2 GLU 113 far 0 67 0 - 4.5-11.6 HG2 GLU 114 - HB2 GLU 81 far 0 65 0 - 4.7-11.7 HG2 GLU 85 - HB2 GLU 113 far 0 37 0 - 5.2-11.1 HB2 PRO 58 - HB3 GLU 60 far 0 68 0 - 7.1-8.8 HG2 GLU 76 - HB2 GLU 81 far 0 57 0 - 7.8-15.8 QG GLN 82 - HB2 GLU 113 far 0 35 0 - 7.9-13.8 HB2 PRO 58 - HB2 GLU 113 far 0 42 0 - 8.2-10.8 Violated in 0 structures by 0.00 A. Peak 299 from c13no.peaks (3.83, 1.94, 29.28 ppm; 3.48 A): 1 out of 8 assignments used, quality = 1.00: * HA GLU 81 + HB3 GLU 81 OK 100 100 100 100 2.4-3.0 3.0=100 HA2 GLY 110 - HB3 GLU 81 far 5 93 5 - 3.6-11.7 HD3 PRO 112 - HB3 GLU 81 far 3 65 5 - 3.7-8.3 HA GLU 81 - HB3 GLU 113 far 0 47 0 - 6.4-11.1 HD2 PRO 40 - HB2 ARG 74 far 0 79 0 - 6.8-11.4 HD3 PRO 112 - HB3 GLU 113 far 0 25 0 - 7.3-7.4 HA GLU 81 - HB2 ARG 74 far 0 86 0 - 7.7-14.3 HA2 GLY 110 - HB3 GLU 113 far 0 40 0 - 9.4-10.6 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 15 assignments used, quality = 1.00: * HB2 GLU 81 + HB3 GLU 81 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLU 113 + HB3 GLU 113 OK 47 47 100 100 1.8-1.8 1.8=100 QB GLU 76 - HB2 ARG 74 far 4 59 8 - 3.2-5.8 HB2 GLU 113 - HB3 GLU 81 far 2 100 3 - 2.9-11.1 HB2 GLU 81 - HB3 GLU 113 far 0 47 0 - 4.3-10.7 QB GLU 76 - HB3 GLU 81 far 0 76 0 - 4.3-13.7 QB GLN 82 - HB3 GLU 81 far 0 92 0 - 4.4-5.6 QG PRO 75 - HB3 GLU 81 far 0 65 0 - 4.5-10.1 QG PRO 75 - HB2 ARG 74 far 0 50 0 - 4.5-6.2 HB2 PRO 109 - HB3 GLU 113 far 0 30 0 - 7.9-9.2 QB GLN 82 - HB3 GLU 113 far 0 39 0 - 8.2-14.8 HB2 GLU 81 - HB2 ARG 74 far 0 86 0 - 8.3-15.5 HB2 PRO 109 - HB3 GLU 81 far 0 76 0 - 8.9-13.7 QB GLN 82 - HB2 ARG 74 far 0 74 0 - 8.9-12.5 QG PRO 75 - HB3 GLU 113 far 0 25 0 - 9.2-13.9 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 13 assignments used, quality = 1.00: * HG2 GLU 81 + HB3 GLU 81 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 GLU 85 - HB3 GLU 81 poor 15 65 23 - 3.0-7.8 QG GLN 82 - HB3 GLU 81 poor 6 63 33 30 3.1-6.4 4.2/2919=21, 1052/3.7=8, ~308=4 HG2 GLU 76 - HB2 ARG 74 far 3 43 8 - 3.6-7.0 HG2 GLU 114 - HB3 GLU 113 far 0 25 0 - 4.5-7.3 HG2 GLU 114 - HB3 GLU 81 far 0 65 0 - 5.1-10.5 HG2 GLU 81 - HB3 GLU 113 far 0 47 0 - 5.4-12.6 HG2 GLU 85 - HB3 GLU 113 far 0 25 0 - 6.6-12.4 HG2 GLU 76 - HB3 GLU 81 far 0 57 0 - 6.7-15.8 HB2 PRO 58 - HB3 GLU 113 far 0 28 0 - 7.8-10.3 QG GLN 82 - HB2 ARG 74 far 0 48 0 - 8.2-13.3 QG GLN 82 - HB3 GLU 113 far 0 23 0 - 9.1-15.1 HG2 GLU 81 - HB2 ARG 74 far 0 86 0 - 9.9-14.7 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 13 assignments used, quality = 1.00: * QB GLN 82 + HA GLN 82 OK 100 100 100 100 2.1-2.4 2.5=100 QB ARG 70 - HA GLN 71 poor 12 43 28 - 3.8-4.7 HG LEU 93 - HA LEU 89 poor 7 82 30 30 2.7-7.7 2.1/3278=18, ~369=6...(4) HB2 GLU 81 - HA GLN 82 far 2 92 3 - 4.3-5.7 QG PRO 75 - HA GLN 71 far 0 53 0 - 5.7-8.6 QB GLU 76 - HA GLN 71 far 0 56 0 - 6.6-9.0 HB2 PRO 109 - HA LEU 89 far 0 79 0 - 6.6-8.0 HB2 GLU 113 - HA GLN 82 far 0 87 0 - 7.0-14.1 QG PRO 75 - HA GLN 82 far 0 96 0 - 7.6-10.4 HB2 GLU 113 - HA LEU 89 far 0 66 0 - 7.7-10.0 HB2 GLU 81 - HA LEU 89 far 0 71 0 - 7.9-11.3 QB GLU 76 - HA GLN 82 far 0 99 0 - 8.8-13.6 QB ARG 70 - HA GLN 82 far 0 83 0 - 9.2-13.2 Violated in 0 structures by 0.00 A. Peak 305 from c13no.peaks (2.44, 3.95, 58.89 ppm; 3.18 A): 2 out of 9 assignments used, quality = 0.95: * QG GLN 82 + HA GLN 82 OK 90 100 100 90 2.1-3.3 3.4=83, 1056/2.9=40, ~1354=4 HG3 GLN 71 + HA GLN 71 OK 54 59 98 95 2.4-3.9 3.9=53, 272/2.9=43...(7) HG2 GLU 81 - HA GLN 82 poor 14 63 23 - 3.6-6.6 QB GLU 90 - HA LEU 89 far 0 49 0 - 5.1-5.4 HG2 GLU 113 - HA LEU 89 far 0 62 0 - 7.6-9.8 HG2 GLU 113 - HA GLN 82 far 0 83 0 - 7.7-12.6 QB GLU 90 - HA GLN 82 far 0 68 0 - 8.4-11.0 QG GLN 107 - HA LEU 89 far 0 80 0 - 9.2-13.0 HG2 GLU 81 - HA LEU 89 far 0 45 0 - 9.5-13.2 Violated in 0 structures by 0.00 A. Peak 306 from c13no.peaks (3.95, 2.00, 29.65 ppm; 4.42 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 82 + QB GLN 82 OK 100 100 100 100 2.1-2.4 2.5=100 HA PRO 112 - QB GLN 82 far 0 65 0 - 9.2-13.1 Violated in 0 structures by 0.00 A. Peak 307 from c13no.peaks (2.00, 2.00, 29.65 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLN 82 + QB GLN 82 OK 100 100 - 100 Peak 308 from c13no.peaks (2.44, 2.00, 29.65 ppm; 3.33 A): 1 out of 4 assignments used, quality = 1.00: * QG GLN 82 + QB GLN 82 OK 100 100 100 100 2.0-2.0 2.1=100 HG2 GLU 81 - QB GLN 82 poor 20 63 45 71 3.0-6.7 ~2914=23, ~1058=19...(9) HG2 GLU 113 - QB GLN 82 far 0 83 0 - 7.5-12.7 QB GLU 90 - QB GLN 82 far 0 68 0 - 9.0-11.0 Violated in 0 structures by 0.00 A. Peak 309 from c13no.peaks (3.66, 3.66, 60.59 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA MET 83 + HA MET 83 OK 100 100 - 100 Peak 310 from c13no.peaks (2.22, 3.66, 60.59 ppm; 3.72 A): 1 out of 3 assignments used, quality = 1.00: * HB2 MET 83 + HA MET 83 OK 100 100 100 100 2.6-3.0 3.0=100 HG3 GLU 81 - HA MET 83 far 0 100 0 - 6.3-8.7 HB VAL 77 - HA MET 83 far 0 60 0 - 7.1-11.2 Violated in 0 structures by 0.00 A. Peak 311 from c13no.peaks (2.60, 3.66, 60.59 ppm; 3.87 A): 1 out of 3 assignments used, quality = 1.00: * HG2 MET 83 + HA MET 83 OK 100 100 100 100 2.2-3.1 3.9=100 HB2 CYS 69 - HA MET 83 far 0 99 0 - 8.0-9.6 HD3 ARG 44 - HA MET 83 far 0 95 0 - 8.8-12.5 Violated in 0 structures by 0.00 A. Peak 312 from c13no.peaks (3.66, 2.22, 33.87 ppm; 4.21 A): 1 out of 1 assignment used, quality = 1.00: * HA MET 83 + HB2 MET 83 OK 100 100 100 100 2.6-3.0 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 3 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 - 6.2-9.1 HD3 ARG 44 - HB2 MET 83 far 0 95 0 - 7.4-12.0 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 10 assignments used, quality = 1.00: * QB LEU 84 + HA LEU 84 OK 100 100 100 100 2.2-2.5 2.5=100 QE MET 83 + HA LEU 84 OK 24 87 33 84 3.3-5.1 1636/4.0=26, 1079/3.0=25...(12) ?HB3 LEU 73 - HA LEU 84 far 2 28 8 - 3.9-6.3 HB2 LEU 86 - HA LEU 84 far 0 98 0 - 4.3-6.7 HG2 ARG 70 - HA LEU 84 far 0 97 0 - 6.3-9.9 QD LYS 80 - HA LEU 84 far 0 93 0 - 6.4-9.3 HG LEU 89 - HA LEU 84 far 0 73 0 - 6.6-10.8 HG2 ARG 78 - HA LEU 84 far 0 95 0 - 8.1-11.0 QB ARG 48 - HA LEU 84 far 0 65 0 - 8.8-10.9 HB2 LEU 62 - HA LEU 84 far 0 100 0 - 9.1-12.4 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 6 assignments used, quality = 1.00: * HG LEU 84 + HA LEU 84 OK 100 100 100 100 2.4-3.7 321/2.5=77, 3.7=71...(11) HG LEU 87 + HA LEU 84 OK 46 97 48 99 2.4-5.1 2.1/3123=62, 2.1/3124=46...(15) HG LEU 86 - HA LEU 84 poor 19 95 28 73 3.3-7.4 3075/383=27...(8) HG3 PRO 112 - HA LEU 84 far 0 100 0 - 6.8-8.8 HB3 ARG 74 - HA LEU 84 far 0 81 0 - 8.5-10.5 HG2 GLN 91 - HA LEU 84 far 0 85 0 - 8.6-11.3 Violated in 7 structures by 0.07 A. Peak 318 from c13no.peaks (0.74, 3.76, 59.70 ppm; 3.09 A): 2 out of 5 assignments used, quality = 1.00: * QD1 LEU 84 + HA LEU 84 OK 99 100 100 99 1.8-2.4 816=63, 3025/3.0=45...(16) QD1 LEU 87 + HA LEU 84 OK 96 100 98 99 1.7-3.5 3123=76, 2.1/3124=40...(17) ?HB3 LEU 73 - HA LEU 84 far 7 95 8 - 3.9-6.3 QD1 LEU 65 - HA LEU 84 far 0 93 0 - 6.9-8.9 QD2 LEU 89 - HA LEU 84 far 0 100 0 - 7.1-9.3 Violated in 0 structures by 0.00 A. Peak 319 from c13no.peaks (3.76, 1.76, 41.15 ppm; 3.26 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 84 + QB LEU 84 OK 100 100 100 100 2.2-2.5 2.5=100 HA LYS 80 + QB LEU 84 OK 47 65 83 86 2.3-4.2 816/2.3=25, 387/3013=20...(13) HA LEU 62 - QB LEU 84 far 0 87 0 - 6.7-8.6 Violated in 0 structures by 0.00 A. Peak 320 from c13no.peaks (1.76, 1.76, 41.15 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB LEU 84 + QB LEU 84 OK 100 100 - 100 Peak 321 from c13no.peaks (1.82, 1.76, 41.15 ppm; 2.43 A): 1 out of 6 assignments used, quality = 0.97: * HG LEU 84 + QB LEU 84 OK 97 100 100 97 2.1-2.3 2.5=88, 3022/3013=22...(11) HG LEU 87 - QB LEU 84 far 0 97 0 - 4.0-6.5 HG3 PRO 112 - QB LEU 84 far 0 100 0 - 4.0-5.9 HG LEU 86 - QB LEU 84 far 0 95 0 - 4.6-8.0 HB3 ARG 74 - QB LEU 84 far 0 81 0 - 7.3-10.2 HG2 GLN 91 - QB LEU 84 far 0 85 0 - 7.9-10.6 Violated in 0 structures by 0.00 A. Peak 322 from c13no.peaks (0.74, 1.76, 41.15 ppm; 2.95 A): 2 out of 6 assignments used, quality = 1.00: * QD1 LEU 84 + QB LEU 84 OK 100 100 100 100 2.3-2.6 2.3=100 QD1 LEU 87 + QB LEU 84 OK 66 100 68 98 2.0-4.9 3117=50, 3123/2.5=45...(20) QD2 LEU 89 - QB LEU 84 far 0 100 0 - 5.3-8.3 QD1 LEU 65 - QB LEU 84 far 0 93 0 - 5.9-7.5 QD2 LEU 45 - QB LEU 84 far 0 97 0 - 9.8-13.5 Violated in 0 structures by 0.00 A. Peak 323 from c13no.peaks (4.07, 4.07, 59.70 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 85 + HA GLU 85 OK 100 100 - 100 Peak 324 from c13no.peaks (2.12, 4.07, 59.70 ppm; 3.33 A): 1 out of 8 assignments used, quality = 1.00: * QB GLU 85 + HA GLU 85 OK 100 100 100 100 2.1-2.5 2.5=100 HB2 PRO 112 - HA GLU 85 far 0 71 0 - 4.6-6.7 QG GLU 90 - HA GLU 85 far 0 89 0 - 5.4-9.0 HG2 PRO 109 - HA GLU 85 far 0 89 0 - 5.8-10.2 QB GLU 114 - HA GLU 85 far 0 98 0 - 7.0-8.5 HG3 MET 83 - HA GLU 85 far 0 65 0 - 8.3-9.7 QB GLN 105 - HA GLU 85 far 0 63 0 - 9.0-15.8 QB GLU 67 - HA GLU 85 far 0 100 0 - 9.7-11.9 Violated in 0 structures by 0.00 A. Peak 325 from c13no.peaks (2.26, 4.07, 59.70 ppm; 3.27 A): 1 out of 3 assignments used, quality = 0.98: * HG3 GLU 85 + HA GLU 85 OK 98 100 100 98 2.1-3.7 1389=72, 1.8/326=70...(7) HB2 LEU 89 - HA GLU 85 lone 5 99 63 8 1.6-5.3 1144/409=3, 8200/3032=3, ~1088=3 HG3 GLU 114 - HA GLU 85 far 0 97 0 - 8.1-10.5 Violated in 12 structures by 0.12 A. Peak 326 from c13no.peaks (2.39, 4.07, 59.70 ppm; 3.29 A): 1 out of 3 assignments used, quality = 0.98: * HG2 GLU 85 + HA GLU 85 OK 98 100 100 98 2.1-3.9 1390=79, 1.8/325=67...(5) HG2 GLU 81 - HA GLU 85 far 0 65 0 - 6.0-8.6 HG2 GLU 114 - HA GLU 85 far 0 100 0 - 6.6-9.0 Violated in 9 structures by 0.19 A. Peak 331 from c13no.peaks (4.07, 2.12, 30.55 ppm; 3.79 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 85 + QB GLU 85 OK 100 100 100 100 2.1-2.5 2.5=100 HA GLU 114 - QB GLU 85 far 0 93 0 - 7.8-10.3 HA ALA 63 - QB GLU 85 far 0 63 0 - 8.8-12.5 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 2.2-2.5 2.5=100 HG2 GLU 81 - QB GLU 85 far 7 65 10 - 3.1-6.4 HG2 GLU 114 - QB GLU 85 far 0 100 0 - 5.0-8.0 QG GLN 105 - QB GLU 85 far 0 97 0 - 9.6-14.3 Violated in 0 structures by 0.00 A. Peak 335 from c13no.peaks (4.19, 4.19, 58.51 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA LEU 86 + HA LEU 86 OK 100 100 - 100 HA ARG 103 + HA ARG 103 OK 66 66 - 100 Peak 336 from c13no.peaks (1.76, 4.19, 58.51 ppm; 3.19 A): 2 out of 11 assignments used, quality = 1.00: * HB2 LEU 86 + HA LEU 86 OK 100 100 100 100 2.2-3.0 2.9=100 HG3 ARG 103 + HA ARG 103 OK 48 49 100 98 2.0-3.7 3544=63, 2.5/3552=40...(16) QE MET 83 - HA LEU 86 far 0 98 0 - 4.4-8.7 QB LEU 84 - HA LEU 86 far 0 98 0 - 6.4-6.8 HG3 PRO 109 - HA LEU 86 far 0 90 0 - 7.9-11.6 HG3 PRO 109 - HA ARG 103 far 0 57 0 - 8.0-11.3 HB2 ARG 108 - HA ARG 103 far 0 69 0 - 8.5-12.1 QB ARG 48 - HA LEU 86 far 0 87 0 - 8.8-12.0 QD LYS 80 - HA LEU 86 far 0 76 0 - 9.6-12.9 HG3 ARG 123 - HA ARG 103 far 0 62 0 - 9.7-13.4 Violated in 0 structures by 0.00 A. Peak 337 from c13no.peaks (1.81, 4.19, 58.51 ppm; 3.27 A): 2 out of 8 assignments used, quality = 1.00: * HG LEU 86 + HA LEU 86 OK 100 100 100 100 2.4-3.8 2.1/827=74, 342/2.9=62...(15) HG2 ARG 103 + HA ARG 103 OK 37 38 100 98 2.1-3.7 1.8/3544=64, 3.9=58...(14) HG LEU 87 - HA LEU 86 far 0 100 0 - 4.6-7.2 HB ILE 100 - HA ARG 103 far 0 65 0 - 6.4-7.4 HG3 PRO 112 - HA LEU 86 far 0 90 0 - 7.5-10.6 HG LEU 84 - HA LEU 86 far 0 95 0 - 8.3-9.2 QB ARG 48 - HA LEU 86 far 0 76 0 - 8.8-12.0 HG2 ARG 123 - HA ARG 103 far 0 57 0 - 9.6-12.4 Violated in 4 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 3.2-4.1 4.0=100 Violated in 0 structures by 0.00 A. Peak 339 from c13no.peaks (0.89, 4.19, 58.51 ppm; 3.10 A): 2 out of 11 assignments used, quality = 0.98: * QD2 LEU 86 + HA LEU 86 OK 98 100 98 100 2.0-3.9 827=100, 2.1/337=43...(14) QD1 LEU 122 + HA ARG 103 OK 21 49 63 70 3.0-4.3 4007/3552=21...(11) QD2 LEU 122 - HA ARG 103 far 8 47 18 - 3.3-6.2 QQG VAL 104 - HA ARG 103 far 0 54 0 - 4.5-4.8 QG1 VAL 88 - HA LEU 86 far 0 89 0 - 4.5-7.0 QG2 ILE 100 - HA ARG 103 far 0 64 0 - 5.2-6.6 QD2 LEU 118 - HA ARG 103 far 0 42 0 - 5.4-7.9 QD1 ILE 100 - HA ARG 103 far 0 64 0 - 6.9-8.3 QQG VAL 104 - HA LEU 86 far 0 87 0 - 8.3-10.4 QG2 VAL 77 - HA LEU 86 far 0 100 0 - 9.2-13.8 Violated in 6 structures by 0.09 A. Peak 340 from c13no.peaks (4.19, 1.76, 41.68 ppm; 4.19 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 86 + HB2 LEU 86 OK 100 100 100 100 2.2-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 341 from c13no.peaks (1.76, 1.76, 41.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 86 + HB2 LEU 86 OK 100 100 - 100 Peak 342 from c13no.peaks (1.81, 1.76, 41.68 ppm; 2.76 A): 1 out of 5 assignments used, quality = 0.98: * HG LEU 86 + HB2 LEU 86 OK 98 100 100 98 2.3-3.0 3.0=82, 2.1/3055=44...(11) HG LEU 87 - HB2 LEU 86 far 2 100 3 - 3.2-7.3 HG LEU 84 - HB2 LEU 86 far 0 95 0 - 6.7-9.6 QB ARG 48 - HB2 LEU 86 far 0 76 0 - 8.5-12.4 HG3 PRO 112 - HB2 LEU 86 far 0 90 0 - 9.3-12.0 Violated in 12 structures by 0.14 A. Peak 343 from c13no.peaks (0.67, 1.76, 41.68 ppm; 3.84 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 86 + HB2 LEU 86 OK 100 100 100 100 2.0-2.7 3.1=100 Violated in 0 structures by 0.00 A. Peak 344 from c13no.peaks (0.89, 1.76, 41.68 ppm; 3.69 A): 1 out of 6 assignments used, quality = 1.00: * QD2 LEU 86 + HB2 LEU 86 OK 100 100 100 100 2.1-3.2 3.1=100 QG1 VAL 88 - HB2 LEU 86 far 0 89 0 - 5.9-8.3 QG2 VAL 77 - HB2 LEU 86 far 0 100 0 - 7.6-13.3 QQG VAL 104 - HB2 LEU 86 far 0 87 0 - 9.7-12.2 QG1 VAL 77 - HB2 LEU 86 far 0 95 0 - 9.8-15.7 Violated in 0 structures by 0.00 A. Peak 345 from c13no.peaks (4.50, 4.50, 57.82 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 87 + HA LEU 87 OK 100 100 - 100 Peak 346 from c13no.peaks (2.33, 4.50, 57.82 ppm; 4.98 A): 2 out of 2 assignments used, quality = 1.00: * HB2 LEU 87 + HA LEU 87 OK 100 100 100 100 2.2-3.0 3.0=100 HB VAL 88 + HA LEU 87 OK 69 100 70 99 5.4-6.6 3160/3.6=77, ~1107=53...(8) 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 6 assignments used, quality = 1.00: * HG LEU 87 + HA LEU 87 OK 100 100 100 100 2.6-4.3 3.7=86, 2.1/847=75...(11) HG LEU 86 + HA LEU 87 OK 79 100 83 95 3.2-5.9 3076/2.9=39, 3075/377=27...(12) QB ARG 48 - HA LEU 87 far 0 68 0 - 4.9-7.9 HG2 GLN 91 - HA LEU 87 far 0 60 0 - 6.1-8.3 HG LEU 84 - HA LEU 87 far 0 97 0 - 6.3-9.8 HG3 PRO 112 - HA LEU 87 far 0 95 0 - 9.1-11.1 Violated in 4 structures by 0.03 A. Peak 348 from c13no.peaks (0.74, 4.50, 57.82 ppm; 3.81 A): 1 out of 6 assignments used, quality = 1.00: * QD1 LEU 87 + HA LEU 87 OK 100 100 100 100 1.9-3.4 2.1/847=84, 4.0=84...(13) QD2 LEU 89 - HA LEU 87 far 0 100 0 - 5.0-7.7 QD1 LEU 84 - HA LEU 87 far 0 100 0 - 5.8-7.5 QD1 LEU 65 - HA LEU 87 far 0 93 0 - 6.4-8.4 QD2 LEU 45 - HA LEU 87 far 0 97 0 - 6.7-11.2 Violated in 6 structures by 0.07 A. Peak 349 from c13no.peaks (1.00, 4.50, 57.82 ppm; 3.99 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 87 + HA LEU 87 OK 100 100 100 100 1.8-3.7 847=100, 2.1/348=75...(15) HG LEU 65 - HA LEU 87 far 0 76 0 - 6.3-10.2 Violated in 1 structures by 0.01 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 2.2-3.0 3.0=100 HA GLU 41 - HB2 LEU 87 far 0 60 0 - 8.5-11.9 Violated in 0 structures by 0.00 A. Peak 351 from c13no.peaks (2.33, 2.33, 42.26 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 87 + HB2 LEU 87 OK 100 100 - 100 Peak 352 from c13no.peaks (1.81, 2.33, 42.26 ppm; 3.77 A): 2 out of 7 assignments used, quality = 1.00: * HG LEU 87 + HB2 LEU 87 OK 100 100 100 100 2.2-2.7 3.0=100 HG LEU 86 + HB2 LEU 87 OK 77 100 80 96 2.7-6.7 2.1/3052=55, 3076/3.9=37...(13) QB ARG 48 - HB2 LEU 87 far 3 68 5 - 4.4-8.7 HG LEU 84 - HB2 LEU 87 far 2 97 3 - 3.3-9.5 HG2 GLN 91 - HB2 LEU 87 far 0 60 0 - 4.7-9.7 HG3 PRO 112 - HB2 LEU 87 far 0 95 0 - 8.4-12.1 HB3 GLU 41 - HB2 LEU 87 far 0 95 0 - 9.7-14.4 Violated in 0 structures by 0.00 A. Peak 353 from c13no.peaks (0.74, 2.33, 42.26 ppm; 3.54 A): 2 out of 6 assignments used, quality = 1.00: * QD1 LEU 87 + HB2 LEU 87 OK 100 100 100 100 1.9-3.2 3.1=100 QD1 LEU 84 + HB2 LEU 87 OK 22 100 25 87 3.3-7.0 8320/3.9=34, 4.0/3131=32...(11) QD2 LEU 45 - HB2 LEU 87 far 0 97 0 - 6.0-11.0 QD1 LEU 65 - HB2 LEU 87 far 0 93 0 - 6.3-8.5 QD2 LEU 89 - HB2 LEU 87 far 0 100 0 - 6.7-9.2 Violated in 0 structures by 0.00 A. Peak 354 from c13no.peaks (1.00, 2.33, 42.26 ppm; 3.99 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 87 + HB2 LEU 87 OK 100 100 100 100 1.9-3.2 3.1=100 ?HB3 LEU 73 - HB2 LEU 87 far 7 100 8 - 4.5-8.2 HG LEU 65 - HB2 LEU 87 far 0 76 0 - 5.5-9.3 Violated in 0 structures by 0.00 A. Peak 355 from c13no.peaks (3.72, 3.72, 67.96 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA VAL 88 + HA VAL 88 OK 100 100 - 100 Peak 356 from c13no.peaks (2.32, 3.72, 67.96 ppm; 4.15 A): 2 out of 2 assignments used, quality = 1.00: * HB VAL 88 + HA VAL 88 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LEU 87 + HA VAL 88 OK 66 100 68 97 3.7-5.7 3.9/376=48, ~1119=44...(14) 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 2.0-2.6 3.2=100 QG1 VAL 119 - HA VAL 88 far 0 87 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 358 from c13no.peaks (3.72, 2.32, 32.08 ppm; 4.02 A): 2 out of 2 assignments used, quality = 1.00: * HA VAL 88 + HB VAL 88 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 PRO 126 + HB2 PRO 126 OK 80 80 100 100 3.9-4.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 359 from c13no.peaks (2.32, 2.32, 32.08 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB VAL 88 + HB VAL 88 OK 100 100 - 100 HB2 PRO 126 + HB2 PRO 126 OK 88 88 - 100 Peak 360 from c13no.peaks (1.11, 2.32, 32.08 ppm; 3.48 A): 1 out of 3 assignments used, quality = 1.00: * QG2 VAL 88 + HB VAL 88 OK 100 100 100 100 2.1-2.1 2.1=100 QG1 VAL 119 - HB VAL 88 far 0 87 0 - 8.9-11.1 Violated in 0 structures by 0.00 A. Peak 361 from c13no.peaks (3.94, 3.94, 59.00 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA LEU 89 + HA LEU 89 OK 100 100 - 100 HA GLN 82 + HA GLN 82 OK 67 67 - 100 Peak 362 from c13no.peaks (2.27, 3.94, 59.00 ppm; 3.54 A): 1 out of 8 assignments used, quality = 1.00: * HB2 LEU 89 + HA LEU 89 OK 100 100 100 100 2.5-3.0 3.0=100 HG3 GLU 85 - HA GLN 82 far 12 80 15 - 2.8-6.8 HG3 GLU 85 - HA LEU 89 far 0 99 0 - 4.7-8.3 HB2 LEU 89 - HA GLN 82 far 0 83 0 - 6.9-10.0 HG3 GLU 114 - HA GLN 82 far 0 82 0 - 7.7-14.7 HG3 GLU 114 - HA LEU 89 far 0 100 0 - 8.4-10.1 HB VAL 119 - HA LEU 89 far 0 100 0 - 9.4-11.2 HB2 GLN 64 - HA LEU 89 far 0 89 0 - 9.8-12.0 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 11 assignments used, quality = 1.00: * HG LEU 89 + HA LEU 89 OK 100 100 100 100 2.9-4.2 2.1/856=89, 2.1/859=74...(10) HG3 PRO 109 - HA LEU 89 far 2 89 3 - 4.6-7.1 QB LEU 84 - HA GLN 82 far 1 54 3 - 4.4-6.7 HB2 ARG 78 - HA GLN 82 far 0 43 0 - 5.6-8.5 QB LEU 84 - HA LEU 89 far 0 73 0 - 5.6-8.0 HB2 LEU 62 - HA LEU 89 far 0 81 0 - 5.7-8.7 QD LYS 80 - HA GLN 82 far 0 77 0 - 6.4-9.2 HG LEU 89 - HA GLN 82 far 0 83 0 - 6.9-11.9 QD LYS 80 - HA LEU 89 far 0 97 0 - 8.8-14.1 HG3 PRO 109 - HA GLN 82 far 0 67 0 - 9.8-14.4 Violated in 1 structures by 0.02 A. Peak 364 from c13no.peaks (0.81, 3.94, 59.00 ppm; 3.45 A): 2 out of 6 assignments used, quality = 1.00: * QD1 LEU 89 + HA LEU 89 OK 100 100 100 100 1.8-4.0 859=85, 2.1/856=79...(8) QD2 LEU 93 + HA LEU 89 OK 38 87 78 57 2.1-6.2 1147/3.6=18, 3278=15...(7) QD1 LEU 89 - HA GLN 82 far 0 83 0 - 4.6-8.7 HG LEU 73 - HA GLN 82 far 0 54 0 - 8.0-10.9 QD2 LEU 93 - HA GLN 82 far 0 66 0 - 9.2-14.0 Violated in 3 structures by 0.01 A. Peak 365 from c13no.peaks (0.74, 3.94, 59.00 ppm; 3.28 A): 1 out of 8 assignments used, quality = 1.00: * QD2 LEU 89 + HA LEU 89 OK 100 100 100 100 1.8-3.1 856=100, 2.1/859=56...(10) QD1 LEU 65 - HA LEU 89 far 7 90 8 - 3.8-5.9 QD1 LEU 84 - HA GLN 82 far 0 82 0 - 4.9-6.9 QD1 LEU 87 - HA LEU 89 far 0 100 0 - 5.7-7.9 QD1 LEU 87 - HA GLN 82 far 0 82 0 - 6.5-7.8 QD2 LEU 89 - HA GLN 82 far 0 83 0 - 6.6-9.8 QD1 LEU 84 - HA LEU 89 far 0 100 0 - 7.6-9.5 Violated in 2 structures by 0.01 A. Peak 366 from c13no.peaks (3.94, 2.27, 42.58 ppm; 4.45 A): 1 out of 5 assignments used, quality = 1.00: * HA LEU 89 + HB2 LEU 89 OK 100 100 100 100 2.5-3.0 3.0=100 HA GLN 82 - HB2 LEU 89 far 0 89 0 - 6.9-10.0 HA ALA 115 - HB2 LEU 89 far 0 100 0 - 6.9-9.3 HA ALA 116 - HB2 LEU 89 far 0 97 0 - 8.7-11.2 HA LEU 65 - HB2 LEU 89 far 0 87 0 - 9.4-11.4 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 6 assignments used, quality = 1.00: * HG LEU 89 + HB2 LEU 89 OK 100 100 100 100 2.2-2.8 3.0=100 HG3 PRO 109 - HB2 LEU 89 far 4 89 5 - 4.5-7.5 QB LEU 84 - HB2 LEU 89 far 0 73 0 - 4.9-8.4 HB2 LEU 62 - HB2 LEU 89 far 0 81 0 - 8.0-11.5 QD LYS 80 - HB2 LEU 89 far 0 97 0 - 8.3-13.6 HB3 ARG 108 - HB2 LEU 89 far 0 78 0 - 8.8-12.2 Violated in 0 structures by 0.00 A. Peak 369 from c13no.peaks (0.81, 2.27, 42.58 ppm; 3.75 A): 2 out of 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 OK 32 87 50 73 2.4-7.1 3294/1175=28...(9) HG LEU 73 - HB2 LEU 89 far 0 73 0 - 8.9-13.1 Violated in 0 structures by 0.00 A. Peak 370 from c13no.peaks (0.74, 2.27, 42.58 ppm; 3.86 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 89 + HB2 LEU 89 OK 100 100 100 100 2.0-3.2 3.1=100 QD1 LEU 87 - HB2 LEU 89 far 0 100 0 - 5.1-7.8 QD1 LEU 65 - HB2 LEU 89 far 0 90 0 - 5.8-7.9 QD1 LEU 84 - HB2 LEU 89 far 0 100 0 - 6.8-9.8 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 1 assignment used, quality = 1.00: * QB GLU 90 + HA GLU 90 OK 100 100 100 100 2.2-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 373 from c13no.peaks (2.14, 4.04, 59.81 ppm; 3.55 A): 1 out of 4 assignments used, quality = 1.00: * QG GLU 90 + HA GLU 90 OK 100 100 100 100 2.1-2.9 3.4=100 QB GLU 85 - HA GLU 90 far 0 89 0 - 6.4-9.1 QB GLU 114 - HA GLU 90 far 0 68 0 - 9.0-11.6 HG3 MET 83 - HA GLU 90 far 0 97 0 - 9.3-15.4 Violated in 0 structures by 0.00 A. Peak 374 from c13no.peaks (4.04, 2.47, 30.18 ppm; 4.24 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 90 + QB GLU 90 OK 100 100 100 100 2.2-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 375 from c13no.peaks (2.47, 2.47, 30.18 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLU 90 + QB GLU 90 OK 100 100 - 100 Peak 376 from c13no.peaks (2.14, 2.47, 30.18 ppm; 4.10 A): 1 out of 5 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 - 5.1-8.0 HG3 MET 83 - QB GLU 90 far 0 97 0 - 6.4-12.1 HB2 LEU 68 - QB GLU 90 far 0 76 0 - 8.6-11.5 QB GLU 114 - QB GLU 90 far 0 68 0 - 9.3-11.5 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 2.1-2.5 2.5=100 HB3 LEU 87 - HA GLN 91 far 0 100 0 - 5.7-8.1 Violated in 0 structures by 0.00 A. Peak 379 from c13no.peaks (1.84, 3.97, 57.62 ppm; 4.03 A): 1 out of 3 assignments used, quality = 1.00: * HG2 GLN 91 + HA GLN 91 OK 100 100 100 100 3.1-3.8 3.6=100 HG LEU 87 - HA GLN 91 far 0 60 0 - 7.4-9.9 QB ARG 66 - HA GLN 91 far 0 76 0 - 9.1-10.7 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 5 assignments used, quality = 1.00: * HA GLN 91 + QB GLN 91 OK 100 100 100 100 2.1-2.5 2.5=100 HA PHE 92 + QB GLN 91 OK 76 76 100 100 3.8-4.6 4.6=100 HA PRO 112 - QB GLN 91 far 0 97 0 - 6.5-8.3 HA ARG 46 - QB GLN 91 far 0 97 0 - 7.6-9.5 HB3 SER 111 - QB GLN 91 far 0 73 0 - 9.4-12.5 Violated in 0 structures by 0.00 A. Peak 381 from c13no.peaks (1.69, 1.69, 29.86 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLN 91 + QB GLN 91 OK 100 100 - 100 Peak 382 from c13no.peaks (1.84, 1.69, 29.86 ppm; 3.75 A): 1 out of 5 assignments used, quality = 1.00: * HG2 GLN 91 + QB GLN 91 OK 100 100 100 100 2.1-2.4 2.5=100 HG LEU 87 - QB GLN 91 far 0 60 0 - 5.0-7.3 QB ARG 66 - QB GLN 91 far 0 76 0 - 6.1-8.0 HG LEU 84 - QB GLN 91 far 0 85 0 - 7.5-10.8 HG3 PRO 112 - QB GLN 91 far 0 90 0 - 7.7-10.0 Violated in 0 structures by 0.00 A. Peak 383 from c13no.peaks (3.99, 3.99, 61.73 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PHE 92 + HA PHE 92 OK 100 100 - 100 Peak 384 from c13no.peaks (3.10, 3.99, 61.73 ppm; 3.69 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PHE 92 + HA PHE 92 OK 100 100 100 100 2.5-3.0 3.0=100 HD2 ARG 66 - HA PHE 92 far 0 95 0 - 8.4-11.2 Violated in 0 structures by 0.00 A. Peak 385 from c13no.peaks (3.99, 3.10, 39.89 ppm; 4.16 A): 2 out of 5 assignments used, quality = 1.00: * HA PHE 92 + HB2 PHE 92 OK 100 100 100 100 2.5-3.0 3.0=100 HA PRO 112 + HB2 PHE 92 OK 86 95 98 94 3.2-4.6 3744/3185=47, 111/4.4=38...(9) HA GLN 91 - HB2 PHE 92 far 0 76 0 - 5.6-5.8 HA GLN 105 - HB2 PHE 92 far 0 85 0 - 7.0-11.3 HB3 SER 111 - HB2 PHE 92 far 0 100 0 - 7.9-10.0 Violated in 0 structures by 0.00 A. Peak 386 from c13no.peaks (3.10, 3.10, 39.89 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 92 + HB2 PHE 92 OK 100 100 - 100 Peak 387 from c13no.peaks (3.75, 3.75, 57.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 93 + HA LEU 93 OK 100 100 - 100 Peak 388 from c13no.peaks (1.93, 3.75, 57.75 ppm; 3.69 A): 1 out of 7 assignments used, quality = 1.00: * HB2 LEU 93 + HA LEU 93 OK 100 100 100 100 2.3-3.0 2.9=100 HB3 GLN 101 - HA LEU 93 far 6 83 8 - 2.8-6.8 HG LEU 118 - HA LEU 93 far 0 100 0 - 7.5-9.7 HB3 PRO 112 - HA LEU 93 far 0 78 0 - 7.6-10.3 HB3 ARG 103 - HA LEU 93 far 0 93 0 - 8.3-10.6 HB2 LEU 65 - HA LEU 93 far 0 90 0 - 8.5-10.4 HG LEU 122 - HA LEU 93 far 0 100 0 - 9.7-12.5 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 6 assignments used, quality = 1.00: * HG LEU 93 + HA LEU 93 OK 100 100 100 100 2.4-3.6 874=92, 2.1/881=82...(16) HB2 PRO 109 - HA LEU 93 far 0 99 0 - 7.8-9.4 HB3 PRO 98 - HA LEU 93 far 0 99 0 - 7.9-12.4 HB2 ARG 103 - HA LEU 93 far 0 100 0 - 8.1-9.9 QB ARG 123 - HA LEU 93 far 0 76 0 - 9.3-12.7 QB GLU 54 - HA LEU 93 far 0 81 0 - 9.5-12.2 Violated in 0 structures by 0.00 A. Peak 390 from c13no.peaks (0.93, 3.75, 57.75 ppm; 3.97 A): 2 out of 5 assignments used, quality = 1.00: * QD1 LEU 93 + HA LEU 93 OK 100 100 100 100 1.9-4.0 4.0=100 HB3 LEU 96 + HA LEU 93 OK 88 92 98 98 2.4-4.6 3.1/3332=68, 3.0/3330=53...(14) QD2 LEU 118 - HA LEU 93 far 0 83 0 - 5.4-9.8 QD1 LEU 118 - HA LEU 93 far 0 100 0 - 5.5-7.3 QG1 VAL 88 - HA LEU 93 far 0 63 0 - 6.6-8.6 Violated in 0 structures by 0.00 A. Peak 391 from c13no.peaks (0.80, 3.75, 57.75 ppm; 3.27 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 93 + HA LEU 93 OK 100 100 100 100 1.9-2.9 881=100, 2.1/389=51...(21) QD1 LEU 89 - HA LEU 93 far 0 87 0 - 5.1-8.6 Violated in 0 structures by 0.00 A. Peak 392 from c13no.peaks (3.75, 1.93, 41.68 ppm; 4.02 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 93 + HB2 LEU 93 OK 100 100 100 100 2.3-3.0 2.9=100 HA2 GLY 94 + HB2 LEU 93 OK 58 100 60 97 3.9-5.6 2.9/1176=61, ~1178=41...(10) HA LEU 62 - HB2 LEU 93 far 0 60 0 - 9.7-12.0 Violated in 0 structures by 0.00 A. Peak 393 from c13no.peaks (1.93, 1.93, 41.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 93 + HB2 LEU 93 OK 100 100 - 100 Peak 394 from c13no.peaks (2.00, 1.93, 41.68 ppm; 3.49 A): 1 out of 4 assignments used, quality = 1.00: * HG LEU 93 + HB2 LEU 93 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 PRO 109 - HB2 LEU 93 far 0 99 0 - 7.6-10.3 HB2 ARG 103 - HB2 LEU 93 far 0 100 0 - 8.2-11.0 HB3 PRO 98 - HB2 LEU 93 far 0 99 0 - 8.5-13.3 Violated in 0 structures by 0.00 A. Peak 395 from c13no.peaks (0.93, 1.93, 41.68 ppm; 3.57 A): 1 out of 5 assignments used, quality = 1.00: * QD1 LEU 93 + HB2 LEU 93 OK 100 100 100 100 2.0-2.7 3.1=100 HB3 LEU 96 - HB2 LEU 93 poor 18 92 23 88 4.0-6.7 3.1/3258=33, 390/2.9=23...(11) QD1 LEU 118 - HB2 LEU 93 far 0 100 0 - 5.7-8.2 QD2 LEU 118 - HB2 LEU 93 far 0 83 0 - 6.1-10.8 QG1 VAL 88 - HB2 LEU 93 far 0 63 0 - 7.0-9.6 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 2.0-3.2 3.1=100 QD1 LEU 89 - HB2 LEU 93 far 4 87 5 - 3.7-9.1 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 2 assignments used, quality = 1.00: * QB ALA 95 + HA ALA 95 OK 100 100 100 100 2.1-2.1 2.1=100 QG ARG 48 - HA ALA 95 far 0 99 0 - 7.1-10.7 Violated in 0 structures by 0.00 A. Peak 400 from c13no.peaks (4.50, 1.61, 20.52 ppm; 2.91 A): 1 out of 2 assignments used, quality = 1.00: * HA ALA 95 + QB ALA 95 OK 100 100 100 100 2.1-2.1 2.1=100 HA LEU 87 - QB ALA 95 far 0 100 0 - 8.4-10.1 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 2.3-2.7 2.3=100 HG2 GLN 101 - HA PRO 98 far 4 71 5 - 1.7-6.0 QG GLN 105 - HA PRO 98 far 0 100 0 - 4.7-7.7 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 7 assignments used, quality = 1.00: * HB3 PRO 98 + HA PRO 98 OK 100 100 100 100 2.3-2.7 2.3=100 HG LEU 93 - HA PRO 98 far 0 99 0 - 6.0-12.4 HB2 ARG 103 - HA PRO 98 far 0 99 0 - 7.2-9.4 QB GLU 54 - HA PRO 98 far 0 60 0 - 8.3-11.7 HB VAL 104 - HA PRO 98 far 0 76 0 - 8.6-10.4 QB ARG 123 - HA PRO 98 far 0 92 0 - 9.4-12.4 HB3 PRO 126 - HA PRO 98 far 0 99 0 - 9.8-23.1 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 3.6-4.1 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 2.3-2.7 2.3=100 HA GLU 99 - HB2 PRO 98 far 2 97 3 - 4.1-5.7 HA ALA 102 - HB2 PRO 98 far 0 60 0 - 5.9-8.1 HA ARG 103 - HB2 PRO 98 far 0 81 0 - 9.3-11.0 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 4 assignments used, quality = 1.00: * HB3 PRO 98 + HB2 PRO 98 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 93 - HB2 PRO 98 far 0 99 0 - 7.8-14.4 HB2 ARG 103 - HB2 PRO 98 far 0 99 0 - 8.6-11.6 QB GLU 54 - HB2 PRO 98 far 0 60 0 - 8.9-12.2 Violated in 0 structures by 0.00 A. Peak 409 from c13no.peaks (3.90, 2.40, 32.61 ppm; 3.84 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 98 + HB2 PRO 98 OK 100 100 100 100 3.0-3.9 3.0=100 Violated in 2 structures by 0.01 A. Peak 410 from c13no.peaks (4.16, 1.99, 32.61 ppm; 3.41 A): 2 out of 9 assignments used, quality = 1.00: * HA PRO 98 + HB3 PRO 98 OK 100 100 100 100 2.3-2.7 2.3=100 HA GLU 99 + HB3 PRO 98 OK 21 97 65 34 4.1-5.6 ~3444=15, ~3445=14, ~465=9 HA ALA 102 - HB VAL 104 far 0 37 0 - 5.7-7.7 HA ARG 103 - HB VAL 104 far 0 53 0 - 5.7-6.2 HA ALA 102 - HB3 PRO 98 far 0 60 0 - 6.0-7.9 HA PRO 98 - HB VAL 104 far 0 74 0 - 8.6-10.4 HA ARG 103 - HB3 PRO 98 far 0 81 0 - 8.7-10.4 HA GLU 99 - HB VAL 104 far 0 69 0 - 9.1-11.3 HD2 PRO 112 - HB VAL 104 far 0 39 0 - 10.0-12.4 Violated in 0 structures by 0.00 A. Peak 411 from c13no.peaks (2.40, 1.99, 32.61 ppm; 2.74 A): 1 out of 7 assignments used, quality = 1.00: * HB2 PRO 98 + HB3 PRO 98 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLN 101 - HB3 PRO 98 far 0 71 0 - 4.4-8.7 HG2 GLN 101 - HB VAL 104 far 0 45 0 - 4.8-7.7 QG GLN 105 - HB VAL 104 far 0 74 0 - 4.8-6.8 HG2 GLU 114 - HB VAL 104 far 0 70 0 - 5.9-10.7 HB2 PRO 58 - HB VAL 104 far 0 72 0 - 6.0-8.8 QG GLN 105 - HB3 PRO 98 far 0 100 0 - 6.8-9.9 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; 3.81 A): 1 out of 2 assignments used, quality = 1.00: * HD2 PRO 98 + HB3 PRO 98 OK 100 100 100 100 3.0-4.0 3.0=100 HA ALA 116 - HB VAL 104 far 0 41 0 - 5.6-7.1 Violated in 19 structures by 0.11 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 8 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 - 4.7-14.4 HB2 GLN 101 - HA GLU 99 far 0 97 0 - 5.3-6.9 HG LEU 68 - HA PHE 50 far 0 84 0 - 5.7-8.2 HG3 GLN 101 - HA GLU 99 far 0 99 0 - 6.3-8.5 HB3 PRO 97 - HA GLU 99 far 0 97 0 - 6.7-6.8 QG PRO 126 - HA GLU 99 far 0 78 0 - 6.7-16.4 QB GLU 54 - HA GLU 99 far 0 63 0 - 6.7-10.4 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 2.6-3.4 3.4=100 HB2 PRO 126 - HA GLU 99 far 0 68 0 - 5.8-19.0 HG3 GLU 60 - HA PHE 50 far 0 72 0 - 9.5-12.9 HB VAL 88 - HA PHE 50 far 0 74 0 - 9.6-13.2 Violated in 5 structures by 0.00 A. Peak 417 from c13no.peaks (4.15, 2.04, 28.97 ppm; 2.93 A): 1 out of 4 assignments used, quality = 1.00: * HA GLU 99 + QB GLU 99 OK 100 100 100 100 2.1-2.2 2.5=100 HD2 PRO 112 - HB2 GLU 113 far 0 45 0 - 4.2-4.7 HA PRO 98 - QB GLU 99 far 0 97 0 - 5.1-5.6 HA ALA 102 - QB GLU 99 far 0 85 0 - 7.4-8.2 Violated in 0 structures by 0.00 A. Peak 418 from c13no.peaks (2.04, 2.04, 28.97 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB GLU 99 + QB GLU 99 OK 100 100 - 100 HB2 GLU 113 + HB2 GLU 113 OK 28 28 - 100 Peak 419 from c13no.peaks (2.34, 2.04, 28.97 ppm; 2.62 A): 1 out of 3 assignments used, quality = 1.00: * QG GLU 99 + QB GLU 99 OK 100 100 100 100 2.0-2.1 2.1=100 HB2 PRO 126 - QB GLU 99 far 0 68 0 - 5.6-15.7 HB VAL 88 - HB2 GLU 113 far 0 49 0 - 7.2-9.6 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 2.4-3.0 3.0=100 HG2 ARG 103 + HA ILE 100 OK 76 87 88 99 2.0-6.0 3548=82, 1.8/3549=64...(16) HG2 ARG 123 - HA ILE 100 far 0 99 0 - 5.4-8.1 HB3 ARG 124 - HA ILE 100 far 0 90 0 - 8.5-12.5 Violated in 0 structures by 0.00 A. Peak 422 from c13no.peaks (0.90, 4.01, 63.38 ppm; 3.09 A): 2 out of 5 assignments used, quality = 1.00: * QG2 ILE 100 + HA ILE 100 OK 100 100 100 100 2.0-2.4 3.2=90, 3.0/2732=42...(26) QD1 ILE 100 + HA ILE 100 OK 80 83 98 99 2.6-3.9 2732=57, 2.1/424=48...(17) QQG VAL 104 - HA ILE 100 poor 13 63 33 63 3.6-5.0 2.8/737=37, 1211/3497=13...(8) QD2 LEU 118 - HA ILE 100 far 0 92 0 - 4.8-8.3 HB3 LEU 96 - HA ILE 100 far 0 83 0 - 5.0-7.7 Violated in 0 structures by 0.00 A. Peak 423 from c13no.peaks (1.58, 4.01, 63.38 ppm; 3.98 A): 2 out of 2 assignments used, quality = 1.00: * HG12 ILE 100 + HA ILE 100 OK 100 100 100 100 2.8-4.2 3.9=100 HB3 LEU 122 + HA ILE 100 OK 61 99 83 75 2.4-5.1 3.1/4005=58, 1611/3.2=22...(7) Violated in 0 structures by 0.00 A. Peak 424 from c13no.peaks (1.17, 4.01, 63.38 ppm; 3.72 A): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 100 + HA ILE 100 OK 100 100 100 100 2.3-4.2 3.9=87, 2.1/2732=73...(17) Violated in 12 structures by 0.27 A. Peak 425 from c13no.peaks (0.88, 4.01, 63.38 ppm; 3.09 A): 5 out of 5 assignments used, quality = 1.00: * QD1 ILE 100 + HA ILE 100 OK 97 100 98 99 2.6-3.9 2732=68, 2.1/424=48...(17) QG2 ILE 100 + HA ILE 100 OK 83 83 100 100 2.0-2.4 3.2=90, 3.0/2732=42...(27) QD1 LEU 122 + HA ILE 100 OK 77 97 100 80 1.8-3.6 4005=49, 4007/3551=18...(11) QD2 LEU 122 + HA ILE 100 OK 24 96 35 72 2.0-5.1 2.1/4005=44...(9) QQG VAL 104 + HA ILE 100 OK 22 99 33 67 3.6-5.0 2.8/737=37, 1211/3497=15...(8) Violated in 0 structures by 0.00 A. Peak 426 from c13no.peaks (4.01, 1.81, 38.78 ppm; 3.93 A): 1 out of 2 assignments used, quality = 1.00: * HA ILE 100 + HB ILE 100 OK 100 100 100 100 2.4-3.0 3.0=100 HA PHE 92 - HB ILE 100 far 0 87 0 - 8.3-9.8 Violated in 0 structures by 0.00 A. Peak 427 from c13no.peaks (1.81, 1.81, 38.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB ILE 100 + HB ILE 100 OK 100 100 - 100 Peak 428 from c13no.peaks (0.90, 1.81, 38.78 ppm; 2.97 A): 3 out of 5 assignments used, quality = 1.00: * QG2 ILE 100 + HB ILE 100 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 ILE 100 + HB ILE 100 OK 81 83 100 98 2.1-3.2 3.2=78, 2732/3.0=32...(15) QQG VAL 104 + HB ILE 100 OK 32 63 85 60 2.4-4.1 3591/3463=16...(9) HB3 LEU 96 - HB ILE 100 poor 19 83 25 91 2.4-5.4 3.1/3463=26, 3.1/3464=24...(19) QD2 LEU 118 - HB ILE 100 far 0 92 0 - 4.4-8.4 Violated in 0 structures by 0.00 A. Peak 429 from c13no.peaks (1.58, 1.81, 38.78 ppm; 3.39 A): 1 out of 2 assignments used, quality = 1.00: * HG12 ILE 100 + HB ILE 100 OK 100 100 100 100 2.2-2.9 2.9=100 HB3 LEU 122 - HB ILE 100 far 2 99 3 - 3.8-6.9 Violated in 0 structures by 0.00 A. Peak 430 from c13no.peaks (1.17, 1.81, 38.78 ppm; 3.82 A): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 100 + HB ILE 100 OK 100 100 100 100 2.2-3.0 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): 4 out of 5 assignments used, quality = 1.00: * QD1 ILE 100 + HB ILE 100 OK 99 100 100 99 2.1-3.2 3.2=78, 2732/3.0=38...(15) 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 58 99 85 69 2.4-4.1 3591/3463=25...(9) QD1 LEU 122 + HB ILE 100 OK 27 97 58 48 2.9-4.4 4005/3.0=33, 3994/3495=8...(6) QD2 LEU 122 - HB ILE 100 far 14 96 15 - 3.8-6.6 Violated in 0 structures by 0.00 A. Peak 432 from c13no.peaks (3.56, 3.56, 60.67 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLN 101 + HA GLN 101 OK 100 100 - 100 Peak 433 from c13no.peaks (2.06, 3.56, 60.67 ppm; 3.19 A): 2 out of 5 assignments used, quality = 1.00: * HB2 GLN 101 + HA GLN 101 OK 100 100 100 100 2.4-2.7 3.0=100 HG3 GLN 101 + HA GLN 101 OK 100 100 100 100 2.7-3.7 4089=62, 1.8/656=59...(23) QB GLU 99 - HA GLN 101 far 0 97 0 - 7.0-7.5 HB3 PRO 97 - HA GLN 101 far 0 78 0 - 7.3-8.1 HB3 PRO 58 - HA GLN 101 far 0 87 0 - 7.5-10.6 Violated in 0 structures by 0.00 A. Peak 434 from c13no.peaks (2.37, 3.56, 60.67 ppm; 3.59 A): 1 out of 3 assignments used, quality = 0.98: * HG2 GLN 101 + HA GLN 101 OK 98 98 100 100 2.1-3.4 656=97, 1.8/4089=68...(22) QG GLU 99 - HA GLN 101 far 0 65 0 - 6.0-7.0 HB2 PRO 58 - HA GLN 101 far 0 63 0 - 7.6-10.8 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 2.4-2.7 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 4 assignments used, quality = 0.98: * HG2 GLN 101 + HB2 GLN 101 OK 98 98 100 99 2.2-2.7 3.0=87, 3511/1.8=63...(17) QG GLU 99 - HB2 GLU 125 far 0 49 0 - 3.9-12.8 QG GLU 99 - HB2 GLN 101 far 0 65 0 - 4.8-6.8 HB2 PRO 58 - HB2 GLN 101 far 0 63 0 - 8.7-11.9 Violated in 3 structures by 0.01 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 - 7.8-9.8 Violated in 0 structures by 0.00 A. Peak 440 from c13no.peaks (4.13, 1.45, 18.62 ppm; 2.56 A): 1 out of 4 assignments used, quality = 1.00: * HA ALA 102 + QB ALA 102 OK 100 100 100 100 2.1-2.1 2.1=100 HA PRO 98 - QB ALA 102 poor 8 60 53 26 2.5-4.0 484/2.9=11, 3448=9, 2.3/1796=8 HA GLU 99 - QB ALA 102 far 2 85 3 - 3.4-4.5 HA PHE 50 - QB ALA 42 far 0 63 0 - 9.8-12.4 Violated in 0 structures by 0.00 A. Peak 441 from c13no.peaks (1.45, 1.45, 18.62 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB ALA 102 + QB ALA 102 OK 100 100 - 100 QB ALA 42 + QB ALA 42 OK 66 66 - 100 Peak 442 from c13no.peaks (4.18, 4.18, 58.27 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ARG 103 + HA ARG 103 OK 100 100 - 100 HA LEU 86 + HA LEU 86 OK 66 66 - 100 Peak 443 from c13no.peaks (2.00, 4.18, 58.27 ppm; 2.99 A): 1 out of 10 assignments used, quality = 1.00: * HB2 ARG 103 + HA ARG 103 OK 100 100 100 100 2.4-3.0 3.0=98, 3.0/3544=40...(19) QB GLN 82 - HA LEU 86 far 0 69 0 - 5.4-8.2 HB3 PRO 126 - HA ARG 103 far 0 93 0 - 6.5-19.2 HG LEU 93 - HA LEU 86 far 0 69 0 - 6.8-12.3 HB2 GLU 81 - HA LEU 86 far 0 54 0 - 7.3-10.9 HG LEU 93 - HA ARG 103 far 0 100 0 - 8.1-11.9 HB2 PRO 109 - HA ARG 103 far 0 100 0 - 8.3-10.8 HB3 PRO 98 - HA ARG 103 far 0 99 0 - 8.7-10.4 QB ARG 123 - HA ARG 103 far 0 78 0 - 8.9-11.9 QG PRO 75 - HA LEU 86 far 0 65 0 - 9.7-12.4 Violated in 8 structures by 0.01 A. Peak 444 from c13no.peaks (1.92, 4.18, 58.27 ppm; 3.27 A): 1 out of 11 assignments used, quality = 1.00: * HB3 ARG 103 + HA ARG 103 OK 100 100 100 100 2.3-3.0 3.0=100 HG LEU 122 - HA ARG 103 far 0 85 0 - 4.6-7.3 HB3 GLU 81 - HA LEU 86 far 0 43 0 - 6.6-11.1 HG LEU 118 - HA ARG 103 far 0 85 0 - 6.8-9.4 HB3 PRO 112 - HA LEU 86 far 0 67 0 - 7.1-9.7 QB ARG 46 - HA ARG 403 far 0 98 0 - 7.4-35.8 HB3 GLU 125 - HA ARG 103 far 0 83 0 - 7.8-12.9 HB2 LEU 93 - HA LEU 86 far 0 58 0 - 8.4-12.8 HB3 PRO 109 - HA LEU 86 far 0 34 0 - 8.6-11.3 HB2 LEU 93 - HA ARG 103 far 0 92 0 - 8.8-10.8 HB3 PRO 109 - HA ARG 103 far 0 60 0 - 9.9-12.2 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 6 assignments used, quality = 1.00: * QD ARG 103 + HA ARG 103 OK 100 100 100 100 2.0-4.0 3552=95, 2.5/3544=74...(15) HD2 ARG 108 - HA LEU 86 far 0 38 0 - 8.8-13.9 QD ARG 46 - HA ARG 403 far 0 97 0 - 9.1-36.1 HD3 PRO 97 - HA ARG 103 far 0 99 0 - 9.4-10.7 HD2 ARG 108 - HA ARG 103 far 0 65 0 - 9.5-13.4 HA LEU 73 - HA LEU 86 far 0 65 0 - 10.0-12.2 Violated in 4 structures by 0.02 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 7 97 8 - 4.1-7.2 HA PRO 98 - HB2 ARG 103 far 0 81 0 - 7.2-9.4 Violated in 0 structures by 0.00 A. Peak 447 from c13no.peaks (2.00, 2.00, 31.19 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ARG 103 + HB2 ARG 103 OK 100 100 - 100 Peak 448 from c13no.peaks (1.83, 2.00, 31.19 ppm; 2.59 A): 1 out of 4 assignments used, quality = 0.90: * HG2 ARG 103 + HB2 ARG 103 OK 90 100 100 90 2.2-2.7 3.0=66, 3.9/443=24...(13) HB2 LEU 122 - HB2 ARG 103 far 11 92 13 - 2.9-5.5 HB ILE 100 - HB2 ARG 103 far 0 87 0 - 3.5-5.8 HG2 ARG 123 - HB2 ARG 103 far 0 97 0 - 6.8-9.9 Violated in 4 structures by 0.02 A. Peak 449 from c13no.peaks (3.24, 2.00, 31.19 ppm; 3.66 A): 1 out of 4 assignments used, quality = 1.00: * QD ARG 103 + HB2 ARG 103 OK 100 100 100 100 2.1-3.3 3.4=100 HD3 PRO 97 - HB2 ARG 103 far 0 99 0 - 6.8-9.2 QD ARG 124 - HB2 ARG 103 far 0 76 0 - 8.8-13.4 HD2 ARG 108 - HB2 ARG 103 far 0 65 0 - 9.8-14.5 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 4 assignments used, quality = 1.00: * HB VAL 104 + HA VAL 104 OK 100 100 100 100 2.3-2.4 3.0=100 HB2 PRO 109 - HA VAL 104 far 7 71 10 - 4.2-6.0 HB3 GLN 101 - HA VAL 104 far 0 92 0 - 6.8-8.6 QB ARG 123 - HA VAL 104 far 0 99 0 - 8.6-12.3 Violated in 0 structures by 0.00 A. Peak 452 from c13no.peaks (0.87, 3.80, 65.63 ppm; 2.92 A): 1 out of 5 assignments used, quality = 1.00: * QQG VAL 104 + HA VAL 104 OK 100 100 100 100 2.1-2.5 2.3=100 QD1 LEU 122 - HA VAL 104 poor 11 100 40 27 2.6-6.1 726/3.0=13, 3994/3572=9...(5) QG2 ILE 100 - HA VAL 104 far 0 63 0 - 4.5-7.5 QD2 LEU 122 - HA VAL 104 far 0 100 0 - 4.7-7.5 QD1 ILE 100 - HA VAL 104 far 0 99 0 - 7.2-9.4 Violated in 0 structures by 0.00 A. Peak 454 from c13no.peaks (3.80, 1.97, 32.55 ppm; 3.39 A): 1 out of 9 assignments used, quality = 1.00: * HA VAL 104 + HB VAL 104 OK 100 100 100 100 2.3-2.4 3.0=100 HD2 PRO 97 - HB VAL 104 far 0 81 0 - 6.9-10.2 HA3 GLY 94 - HB VAL 104 far 0 98 0 - 7.7-11.8 HA2 GLY 110 - HB VAL 104 far 0 78 0 - 8.0-11.5 HD2 PRO 97 - HB3 PRO 98 far 0 53 0 - 8.2-8.6 HA3 GLY 94 - HB3 PRO 98 far 0 70 0 - 8.2-11.9 HD3 PRO 58 - HB VAL 104 far 0 87 0 - 9.0-11.7 HA GLU 113 - HB VAL 104 far 0 100 0 - 9.6-11.0 HD3 PRO 112 - HB VAL 104 far 0 98 0 - 9.6-11.9 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 lone 7 100 43 17 3.0-6.3 726/728=13, 452/3.0=4 QG2 ILE 100 - HB VAL 104 far 3 63 5 - 3.2-6.6 QD2 LEU 122 - HB VAL 104 far 0 100 0 - 5.3-7.9 QD1 ILE 100 - HB VAL 104 far 0 99 0 - 5.6-8.4 QD1 ILE 100 - HB3 PRO 98 far 0 71 0 - 6.5-7.7 QD1 LEU 122 - HB3 PRO 98 far 0 74 0 - 7.1-10.6 QG2 ILE 100 - HB3 PRO 98 far 0 39 0 - 7.2-8.5 QQG VAL 104 - HB3 PRO 98 far 0 74 0 - 7.6-8.7 QD2 LEU 122 - HB3 PRO 98 far 0 73 0 - 8.0-11.2 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 2.1-2.5 2.5=100 HG2 PRO 109 - HA GLN 105 far 0 97 0 - 4.0-6.9 HB2 LEU 118 - HA GLN 105 far 0 68 0 - 6.5-8.8 QB GLU 114 - HA GLN 105 far 0 85 0 - 7.9-11.3 QB GLU 85 - HA GLN 105 far 0 63 0 - 9.0-13.7 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 4 assignments used, quality = 0.98: * QG GLN 105 + HA GLN 105 OK 98 100 100 98 2.1-3.3 3.4=84, 1215/3.0=48...(11) HG2 GLN 101 - HA GLN 105 far 0 68 0 - 5.2-8.2 HG2 GLU 114 - HA GLN 105 far 0 97 0 - 8.0-12.7 HG2 GLU 85 - HA GLN 105 far 0 97 0 - 8.2-16.9 Violated in 3 structures by 0.01 A. Peak 461 from c13no.peaks (3.97, 2.09, 28.70 ppm; 3.09 A): 2 out of 6 assignments used, quality = 1.00: * HA GLN 105 + QB GLN 105 OK 100 100 100 100 2.1-2.5 2.5=100 QA GLY 106 + QB GLN 105 OK 34 78 73 60 3.4-4.4 4.5=31, 3606/2.1=19...(6) HA PHE 92 - QB GLN 105 far 0 85 0 - 8.2-11.4 HA GLN 91 - QB GLN 105 far 0 100 0 - 8.9-12.6 HA PRO 112 - QB GLN 105 far 0 99 0 - 9.0-12.6 QA GLY 127 - QB GLN 105 far 0 99 0 - 9.2-18.8 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 6 assignments used, quality = 1.00: * QG GLN 105 + QB GLN 105 OK 100 100 100 100 1.9-2.1 2.1=100 HG2 GLN 101 - QB GLN 105 far 7 68 10 - 3.5-6.6 HB2 PRO 98 - QB GLN 105 far 0 100 0 - 7.1-9.7 HG2 GLU 85 - QB GLN 105 far 0 97 0 - 8.4-17.5 HG2 GLU 114 - QB GLN 105 far 0 97 0 - 8.9-13.1 HB2 PRO 58 - QB GLN 105 far 0 99 0 - 9.6-13.0 Violated in 0 structures by 0.00 A. Peak 464 from c13no.peaks (3.95, 3.95, 46.37 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QA GLY 106 + QA GLY 106 OK 100 100 - 100 QA GLY 121 + QA GLY 121 OK 43 43 - 100 Peak 465 from c13no.peaks (4.33, 4.33, 55.72 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA GLN 107 + HA GLN 107 OK 100 100 - 100 HA ALA 61 + HA ALA 61 OK 91 91 - 100 HA ARG 108 + HA ARG 108 OK 54 54 - 100 Peak 466 from c13no.peaks (2.30, 4.33, 55.72 ppm; 3.11 A): 2 out of 7 assignments used, quality = 1.00: * QB GLN 107 + HA GLN 107 OK 100 100 100 100 2.2-2.5 2.5=100 QB GLN 107 + HA ARG 108 OK 26 61 65 65 3.8-4.4 4.7=29, 3616/3.8=22...(10) HB2 GLN 64 - HA ALA 61 far 6 84 8 - 3.8-5.0 HG3 GLU 114 - HA ARG 108 far 0 30 0 - 6.8-9.4 HG3 GLU 114 - HA GLN 107 far 0 60 0 - 7.9-12.1 HB VAL 88 - HA ALA 61 far 0 67 0 - 8.2-12.3 HB VAL 119 - HA ALA 61 far 0 54 0 - 9.5-11.3 Violated in 0 structures by 0.00 A. Peak 467 from c13no.peaks (2.44, 4.33, 55.72 ppm; 3.54 A): 1 out of 3 assignments used, quality = 1.00: * QG GLN 107 + HA GLN 107 OK 100 100 100 100 2.0-3.1 3.4=100 QG GLN 107 - HA ARG 108 far 9 61 15 - 3.4-6.1 HG3 GLN 59 - HA ALA 61 far 0 91 0 - 8.3-9.6 Violated in 0 structures by 0.00 A. Peak 468 from c13no.peaks (4.33, 2.30, 29.57 ppm; 3.67 A): 2 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 OK 79 96 100 83 3.8-4.4 4.7=48, 3.8/3616=33...(10) HA LEU 122 - QB GLN 107 far 0 89 0 - 8.6-11.0 HB2 SER 111 - QB GLN 107 far 0 87 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 469 from c13no.peaks (2.30, 2.30, 29.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLN 107 + QB GLN 107 OK 100 100 - 100 Peak 470 from c13no.peaks (2.44, 2.30, 29.57 ppm; 3.26 A): 1 out of 2 assignments used, quality = 1.00: * QG GLN 107 + QB GLN 107 OK 100 100 100 100 2.0-2.1 2.1=100 HG2 GLU 113 - QB GLN 107 far 0 65 0 - 9.9-13.7 Violated in 0 structures by 0.00 A. Peak 471 from c13no.peaks (4.46, 4.46, 62.99 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 109 + HA PRO 109 OK 100 100 - 100 Peak 472 from c13no.peaks (1.99, 4.46, 62.99 ppm; 3.51 A): 1 out of 8 assignments used, quality = 1.00: * HB2 PRO 109 + HA PRO 109 OK 100 100 100 100 2.3-2.3 2.3=100 HB VAL 104 - HA PRO 109 far 0 71 0 - 5.4-8.5 HB2 GLU 113 - HA PRO 109 far 0 68 0 - 7.4-9.8 HG LEU 93 - HA PRO 109 far 0 99 0 - 7.4-10.4 HB2 ARG 103 - HA PRO 109 far 0 100 0 - 7.8-11.7 HB2 GLU 81 - HA PRO 109 far 0 76 0 - 7.9-13.8 HB2 GLU 53 - HA PRO 409 far 0 89 0 - 9.7-70.7 QB GLN 82 - HA PRO 109 far 0 99 0 - 9.7-14.3 Violated in 0 structures by 0.00 A. Peak 473 from c13no.peaks (2.10, 4.46, 62.99 ppm; 3.70 A): 2 out of 6 assignments used, quality = 1.00: QB GLU 114 + HA PRO 109 OK 97 99 100 99 1.9-4.2 3856=65, 3857/553=44...(11) * HG2 PRO 109 + HA PRO 109 OK 95 100 100 95 3.9-4.0 3.8=89, 1254/560=30...(5) HB2 LEU 118 - HA PRO 109 far 0 92 0 - 5.9-7.4 QB GLU 85 - HA PRO 109 far 0 89 0 - 6.9-9.4 QB GLN 105 - HA PRO 109 far 0 97 0 - 8.1-10.1 HB2 PRO 112 - HA PRO 109 far 0 99 0 - 9.5-10.2 Violated in 0 structures by 0.00 A. Peak 474 from c13no.peaks (3.66, 4.46, 62.99 ppm; 4.96 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 109 + HA PRO 109 OK 100 100 100 100 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 475 from c13no.peaks (4.46, 1.99, 32.18 ppm; 3.61 A): 2 out of 2 assignments used, quality = 1.00: * HA PRO 109 + HB2 PRO 109 OK 100 100 100 100 2.3-2.3 2.3=100 HA PRO 126 + HB3 PRO 126 OK 66 66 100 100 2.3-2.3 2.3=100 Violated in 0 structures by 0.00 A. Peak 476 from c13no.peaks (1.99, 1.99, 32.18 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 PRO 109 + HB2 PRO 109 OK 100 100 - 100 HB3 PRO 126 + HB3 PRO 126 OK 95 95 - 100 Peak 477 from c13no.peaks (2.10, 1.99, 32.18 ppm; 2.54 A): 2 out of 8 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 49 99 73 68 2.2-4.5 1282/3704=23...(11) HB2 LEU 118 - HB2 PRO 109 far 0 92 0 - 4.9-5.6 QB GLN 105 - HB2 PRO 109 far 0 97 0 - 6.8-9.2 QB GLU 85 - HB2 PRO 109 far 0 89 0 - 6.8-9.6 HB2 PRO 112 - HB2 PRO 109 far 0 99 0 - 8.2-8.8 HG3 PRO 97 - HB3 PRO 126 far 0 97 0 - 8.6-19.1 HG3 PRO 98 - HB3 PRO 126 far 0 97 0 - 9.6-23.7 Violated in 2 structures by 0.04 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 6 assignments used, quality = 1.00: * HA2 GLY 110 + HA3 GLY 110 OK 100 100 100 100 1.8-1.8 1.8=100 HA GLU 81 - HA3 GLY 110 far 0 93 0 - 4.3-11.1 HD3 PRO 112 - HA3 GLY 110 far 0 95 0 - 6.4-6.9 HA VAL 104 - HA3 GLY 110 far 0 78 0 - 7.9-10.7 HA LYS 80 - HA3 GLY 110 far 0 60 0 - 9.1-15.2 HA GLU 113 - HA3 GLY 110 far 0 81 0 - 10.0-10.7 Violated in 0 structures by 0.00 A. Peak 481 from c13no.peaks (4.28, 3.82, 45.43 ppm; 2.93 A): 1 out of 2 assignments used, quality = 1.00: * HA3 GLY 110 + HA2 GLY 110 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 SER 111 - HA2 GLY 110 far 0 60 0 - 3.9-5.8 Violated in 0 structures by 0.00 A. Peak 482 from c13no.peaks (3.82, 3.82, 45.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 110 + HA2 GLY 110 OK 100 100 - 100 Peak 483 from c13no.peaks (3.98, 3.98, 66.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 112 + HA PRO 112 OK 100 100 - 100 Peak 484 from c13no.peaks (2.10, 3.98, 66.42 ppm; 3.65 A): 1 out of 10 assignments used, quality = 1.00: * HB2 PRO 112 + HA PRO 112 OK 100 100 100 100 2.7-2.7 2.3=100 QB GLU 85 - HA PRO 112 far 0 71 0 - 5.1-7.6 QB GLU 114 - HA PRO 112 far 0 90 0 - 5.3-5.8 HG2 PRO 109 - HA PRO 112 far 0 99 0 - 5.4-6.7 HB3 PRO 58 - HA PRO 112 far 0 76 0 - 6.1-7.8 QB GLN 59 - HA PRO 112 far 0 96 0 - 8.1-9.5 HB2 LEU 118 - HA PRO 112 far 0 76 0 - 8.2-10.3 QB GLN 105 - HA PRO 112 far 0 100 0 - 9.0-12.6 QB GLU 67 - HA PRO 112 far 0 73 0 - 9.6-11.5 QB PRO 75 - HA PRO 112 far 0 98 0 - 9.9-13.8 Violated in 0 structures by 0.00 A. Peak 485 from c13no.peaks (2.54, 3.98, 66.42 ppm; 4.65 A): 1 out of 2 assignments used, quality = 1.00: * HG2 PRO 112 + HA PRO 112 OK 100 100 100 100 4.0-4.0 3.8=100 HB3 CYS 69 - HA PRO 112 far 0 63 0 - 9.4-11.8 Violated in 0 structures by 0.00 A. Peak 486 from c13no.peaks (3.98, 2.10, 32.80 ppm; 3.52 A): 1 out of 8 assignments used, quality = 1.00: * HA PRO 112 + HB2 PRO 112 OK 100 100 100 100 2.7-2.7 2.3=100 HB3 SER 111 - HB2 PRO 112 far 0 93 0 - 5.1-7.0 HA GLN 59 - HB2 PRO 112 far 0 73 0 - 5.4-6.8 HA PHE 92 - HB2 PRO 112 far 0 95 0 - 6.4-8.1 HA ARG 46 - HB3 PRO 38 far 0 87 0 - 8.4-14.4 HA GLN 82 - HB2 PRO 112 far 0 65 0 - 8.6-13.2 HA GLN 71 - HB3 PRO 38 far 0 87 0 - 8.8-13.8 HA GLN 91 - HB2 PRO 112 far 0 97 0 - 9.2-11.2 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 2.7-2.7 2.3=100 HB3 CYS 69 - HB2 PRO 112 far 0 63 0 - 8.6-10.9 Violated in 0 structures by 0.00 A. Peak 489 from c13no.peaks (3.80, 3.80, 61.11 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLU 113 + HA GLU 113 OK 100 100 - 100 HA ARG 66 + HA ARG 66 OK 58 58 - 100 Peak 490 from c13no.peaks (2.02, 3.80, 61.11 ppm; 3.38 A): 1 out of 10 assignments used, quality = 1.00: * HB2 GLU 113 + HA GLU 113 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 GLU 81 - HA GLU 113 far 0 100 0 - 4.6-11.5 HG LEU 68 - HA ARG 66 far 0 37 0 - 6.3-8.4 HB2 GLU 81 - HA ARG 66 far 0 57 0 - 7.1-11.6 HB2 PRO 109 - HA GLU 113 far 0 68 0 - 7.2-8.2 HB2 GLU 113 - HA ARG 66 far 0 58 0 - 7.3-11.3 HG LEU 93 - HA GLU 113 far 0 83 0 - 9.3-13.8 QB GLN 82 - HA GLU 113 far 0 87 0 - 9.3-15.0 QB GLN 82 - HA ARG 66 far 0 44 0 - 9.4-11.4 QB GLU 76 - HA ARG 66 far 0 32 0 - 9.6-12.5 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 7 assignments used, quality = 1.00: * HG3 GLU 113 + HA GLU 113 OK 100 100 100 100 2.4-3.7 1431=100, 1.8/1429=63...(15) HG3 GLU 67 - HA ARG 66 far 0 26 0 - 6.0-7.1 HG3 GLU 81 - HA GLU 113 far 0 100 0 - 6.4-14.3 HG3 PRO 58 - HA GLU 113 far 0 60 0 - 6.6-8.2 HG3 GLU 81 - HA ARG 66 far 0 57 0 - 7.1-12.3 HB2 MET 83 - HA ARG 66 far 0 57 0 - 7.3-8.9 HG3 GLU 113 - HA ARG 66 far 0 58 0 - 7.6-12.3 Violated in 11 structures by 0.14 A. Peak 492 from c13no.peaks (2.46, 3.80, 61.11 ppm; 3.70 A): 1 out of 8 assignments used, quality = 1.00: * HG2 GLU 113 + HA GLU 113 OK 100 100 100 100 2.4-3.8 1429=100, 1.8/1431=82...(17) HG3 GLN 59 - HA GLU 113 far 0 90 0 - 5.5-8.3 HG3 GLN 71 - HA ARG 66 far 0 47 0 - 7.5-9.3 HG2 GLU 113 - HA ARG 66 far 0 58 0 - 7.5-11.2 HG3 GLN 64 - HA ARG 66 far 0 46 0 - 7.7-9.8 QB GLU 90 - HA ARG 66 far 0 56 0 - 8.0-10.1 QG GLN 82 - HA ARG 66 far 0 41 0 - 8.9-12.0 QG GLN 82 - HA GLU 113 far 0 83 0 - 10.0-15.0 Violated in 8 structures by 0.03 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 2.4-3.0 3.0=100 HA2 GLY 110 - HB2 GLU 81 far 1 47 3 - 3.6-12.0 HA GLU 113 - HB2 GLU 81 far 0 67 0 - 4.6-11.5 HD3 PRO 112 - HB2 GLU 81 far 0 64 0 - 4.7-7.5 HD2 PRO 97 - QB GLU 99 far 0 42 0 - 5.5-6.8 HA LYS 80 - HB2 GLU 81 far 0 64 0 - 5.7-6.6 HD3 PRO 112 - HB2 GLU 113 far 0 99 0 - 5.7-6.2 HD2 PRO 126 - QB GLU 99 far 0 36 0 - 6.0-13.8 HA ARG 66 - HB2 GLU 81 far 0 67 0 - 7.1-11.6 HA ARG 66 - HB2 GLU 113 far 0 100 0 - 7.3-11.3 HA LEU 62 - HB2 GLU 113 far 0 89 0 - 7.5-10.0 HA2 GLY 110 - HB2 GLU 113 far 0 81 0 - 7.8-10.0 HA LEU 62 - HB2 GLU 81 far 0 53 0 - 8.2-14.6 HA LYS 80 - HB2 GLU 113 far 0 99 0 - 8.8-13.4 HA VAL 104 - QB GLU 99 far 0 59 0 - 9.1-11.2 Violated in 0 structures by 0.00 A. Peak 494 from c13no.peaks (2.02, 2.02, 29.02 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 GLU 113 + HB2 GLU 113 OK 100 100 - 100 HB2 GLU 81 + HB2 GLU 81 OK 66 66 - 100 QB GLU 99 + QB GLU 99 OK 28 28 - 100 Peak 495 from c13no.peaks (2.22, 2.02, 29.02 ppm; 2.83 A): 2 out of 7 assignments used, quality = 1.00: * HG3 GLU 113 + HB2 GLU 113 OK 99 100 100 99 2.2-3.0 3851=86, 3850/1.8=61...(10) HG3 GLU 81 + HB2 GLU 81 OK 64 66 100 96 2.3-3.0 3.0=84, 2907/3.0=36...(8) HG3 GLU 113 - HB2 GLU 81 far 3 67 5 - 1.9-9.2 HG3 GLU 81 - HB2 GLU 113 far 0 100 0 - 4.4-12.7 HB2 MET 83 - HB2 GLU 81 far 0 66 0 - 7.1-9.1 HG3 PRO 58 - HB2 GLU 113 far 0 60 0 - 9.3-11.0 HG3 PRO 58 - QB GLU 99 far 0 28 0 - 9.5-12.2 Violated in 0 structures by 0.00 A. Peak 496 from c13no.peaks (2.46, 2.02, 29.02 ppm; 3.09 A): 1 out of 6 assignments used, quality = 1.00: * HG2 GLU 113 + HB2 GLU 113 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 GLU 113 - HB2 GLU 81 far 2 67 3 - 2.7-8.6 QG GLN 82 - HB2 GLU 81 far 0 49 0 - 4.0-7.3 HG3 GLN 59 - HB2 GLU 113 far 0 90 0 - 7.5-10.9 QG GLN 82 - HB2 GLU 113 far 0 83 0 - 7.9-13.8 QG GLN 107 - QB GLU 99 far 0 31 0 - 9.6-12.2 Violated in 0 structures by 0.00 A. Peak 501 from c13no.peaks (4.09, 4.09, 59.29 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLU 114 + HA GLU 114 OK 100 100 - 100 HA TYR 52 + HA TYR 52 OK 59 59 - 100 Peak 502 from c13no.peaks (2.27, 4.09, 59.29 ppm; 3.23 A): 1 out of 12 assignments used, quality = 0.99: * HG3 GLU 114 + HA GLU 114 OK 99 100 100 99 2.4-3.1 1446=80, 1.8/504=67...(8) QG GLU 54 - HA TYR 52 far 0 67 0 - 6.4-8.4 HB2 GLN 64 - HA TYR 52 far 0 60 0 - 6.5-8.1 QB GLN 107 - HA GLU 114 far 0 60 0 - 7.1-8.8 HG2 PRO 97 - HA TYR 52 far 0 59 0 - 7.1-9.7 HB2 LEU 89 - HA GLU 114 far 0 100 0 - 8.0-11.3 HB VAL 119 - HA GLU 114 far 0 100 0 - 8.3-11.0 HG3 GLU 85 - HA GLU 114 far 0 97 0 - 8.5-11.5 HB VAL 119 - HA TYR 52 far 0 69 0 - 8.6-9.8 HG2 PRO 58 - HA GLU 114 far 0 98 0 - 8.6-9.8 HG2 PRO 58 - HA TYR 52 far 0 65 0 - 9.2-9.9 QB GLN 107 - HA TYR 352 far 0 34 0 - 9.9-45.8 Violated in 3 structures by 0.09 A. Peak 503 from c13no.peaks (2.11, 4.09, 59.29 ppm; 3.09 A): 1 out of 10 assignments used, quality = 1.00: * QB GLU 114 + HA GLU 114 OK 100 100 100 100 2.2-2.3 2.5=100 HG2 PRO 109 - HA GLU 114 far 0 99 0 - 6.1-8.0 HB2 GLU 60 - HA TYR 52 far 0 61 0 - 6.1-9.0 HB2 LEU 118 - HA GLU 114 far 0 99 0 - 6.7-7.7 HB3 GLN 64 - HA TYR 52 far 0 38 0 - 6.8-8.8 HB2 PRO 112 - HA GLU 114 far 0 90 0 - 7.5-8.0 QB GLU 85 - HA GLU 114 far 0 98 0 - 7.8-10.3 HG3 PRO 97 - HA TYR 52 far 0 59 0 - 7.8-10.1 QB GLN 59 - HA GLU 114 far 0 100 0 - 8.7-10.6 QB GLN 59 - HA TYR 52 far 0 68 0 - 9.2-9.7 Violated in 0 structures by 0.00 A. Peak 504 from c13no.peaks (2.39, 4.09, 59.29 ppm; 3.34 A): 1 out of 7 assignments used, quality = 1.00: * HG2 GLU 114 + HA GLU 114 OK 100 100 100 100 2.5-3.9 1444=91, 1.8/502=74...(7) HG2 GLU 60 - HA TYR 52 far 0 56 0 - 5.9-8.7 HB2 PRO 58 - HA TYR 52 far 0 68 0 - 7.5-9.0 HB2 PRO 58 - HA GLU 114 far 0 100 0 - 7.9-9.5 HG2 GLU 85 - HA GLU 114 far 0 100 0 - 8.5-12.4 HG2 GLU 81 - HA GLU 114 far 0 65 0 - 8.6-14.1 HG2 GLN 101 - HA TYR 52 far 0 56 0 - 9.0-11.8 Violated in 19 structures by 0.34 A. Peak 509 from c13no.peaks (4.09, 2.11, 30.97 ppm; 3.33 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 114 + QB GLU 114 OK 100 100 100 100 2.2-2.3 2.5=100 HA GLU 85 - QB GLU 114 far 0 93 0 - 7.0-8.5 Violated in 0 structures by 0.00 A. Peak 510 from c13no.peaks (2.27, 2.11, 30.97 ppm; 3.06 A): 1 out of 6 assignments used, quality = 1.00: * HG3 GLU 114 + QB GLU 114 OK 100 100 100 100 2.2-2.5 2.5=100 QB GLN 107 - QB GLU 114 far 0 60 0 - 5.3-7.7 HB2 LEU 89 - QB GLU 114 far 0 100 0 - 5.6-8.5 HG3 GLU 85 - QB GLU 114 far 0 97 0 - 6.1-8.9 HB VAL 119 - QB GLU 114 far 0 100 0 - 8.2-11.2 HG2 PRO 58 - QB GLU 114 far 0 98 0 - 9.2-10.4 Violated in 0 structures by 0.00 A. Peak 511 from c13no.peaks (2.11, 2.11, 30.97 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLU 114 + QB GLU 114 OK 100 100 - 100 Peak 512 from c13no.peaks (2.39, 2.11, 30.97 ppm; 3.26 A): 1 out of 5 assignments used, quality = 1.00: * HG2 GLU 114 + QB GLU 114 OK 100 100 100 100 2.1-2.3 2.5=100 HG2 GLU 85 - QB GLU 114 far 0 100 0 - 5.7-9.5 HG2 GLU 81 - QB GLU 114 far 0 65 0 - 6.7-11.9 HB2 PRO 58 - QB GLU 114 far 0 100 0 - 8.2-9.8 QG GLN 105 - QB GLU 114 far 0 97 0 - 9.4-12.3 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): 2 out of 4 assignments used, quality = 1.00: * QB ALA 115 + HA ALA 115 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 115 + HA ALA 116 OK 85 95 100 89 3.8-3.9 982/3.0=47, 1295/3.6=33...(14) HG LEU 62 - HA ALA 116 far 2 88 3 - 4.0-6.6 HG LEU 62 - HA ALA 115 far 0 96 0 - 6.6-9.2 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 7 assignments used, quality = 1.00: * HA ALA 115 + QB ALA 115 OK 100 100 100 100 2.1-2.1 2.1=100 HA LEU 89 - QB ALA 115 poor 20 100 20 - 3.3-4.3 HA ALA 116 - QB ALA 115 far 5 96 5 - 3.8-3.9 HA GLN 59 - QB ALA 115 far 0 85 0 - 6.8-8.1 QA GLY 106 - QB ALA 115 far 0 92 0 - 7.6-8.8 HA GLN 82 - QB ALA 115 far 0 90 0 - 8.5-11.8 HA LEU 65 - QB ALA 115 far 0 85 0 - 9.1-10.3 Violated in 0 structures by 0.00 A. Peak 516 from c13no.peaks (1.41, 1.41, 18.89 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 115 + QB ALA 115 OK 100 100 - 100 Peak 517 from c13no.peaks (3.92, 3.92, 55.56 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ALA 116 + HA ALA 116 OK 100 100 - 100 HA ALA 115 + HA ALA 115 OK 88 88 - 100 Peak 518 from c13no.peaks (1.25, 3.92, 55.56 ppm; 3.09 A): 1 out of 2 assignments used, quality = 1.00: * QB ALA 116 + HA ALA 116 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 116 - HA ALA 115 far 0 95 0 - 4.9-5.0 Violated in 0 structures by 0.00 A. Peak 519 from c13no.peaks (3.92, 1.25, 18.25 ppm; 2.89 A): 1 out of 4 assignments used, quality = 1.00: * HA ALA 116 + QB ALA 116 OK 100 100 100 100 2.1-2.1 2.1=100 HA ALA 115 - QB ALA 116 far 0 96 0 - 4.9-5.0 HA LEU 89 - QB ALA 116 far 0 97 0 - 6.0-7.6 HA LEU 65 - QB ALA 116 far 0 99 0 - 8.9-10.0 Violated in 0 structures by 0.00 A. Peak 520 from c13no.peaks (1.25, 1.25, 18.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 116 + QB ALA 116 OK 100 100 - 100 Peak 521 from c13no.peaks (4.24, 4.24, 55.12 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ALA 117 + HA ALA 117 OK 100 100 - 100 HA GLU 53 + HA GLU 53 OK 96 96 - 100 Peak 522 from c13no.peaks (1.52, 4.24, 55.12 ppm; 2.83 A): 1 out of 4 assignments used, quality = 1.00: * QB ALA 117 + HA ALA 117 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 96 - HA GLU 53 far 0 75 0 - 7.5-10.0 QG ARG 108 - HA GLU 353 far 0 97 0 - 8.8-51.1 QB ALA 63 - HA ALA 117 far 0 65 0 - 9.3-11.4 Violated in 0 structures by 0.00 A. Peak 523 from c13no.peaks (4.24, 1.52, 18.31 ppm; 2.57 A): 2 out of 5 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 OK 25 49 100 50 2.0-2.6 389/2.9=29, 2225=16...(4) HA GLU 67 - QB ALA 63 far 0 31 0 - 6.0-6.8 HA THR 56 - QB ALA 63 far 0 57 0 - 6.7-8.4 HA ALA 117 - QB ALA 63 far 0 64 0 - 9.3-11.4 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 4 assignments used, quality = 1.00: * HB2 LEU 118 + HA LEU 118 OK 100 100 100 100 2.2-3.0 3.0=100 QB GLU 114 - HA LEU 118 far 0 99 0 - 6.6-8.2 HG2 PRO 109 - HA LEU 118 far 0 92 0 - 7.0-9.6 QB GLN 105 - HA LEU 118 far 0 68 0 - 9.4-10.3 Violated in 0 structures by 0.00 A. Peak 527 from c13no.peaks (1.47, 4.19, 57.59 ppm; 3.60 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 118 + HA LEU 118 OK 100 100 100 100 2.2-2.9 3.0=100 QB ALA 102 - HA LEU 118 far 0 83 0 - 8.1-10.5 Violated in 0 structures by 0.00 A. Peak 528 from c13no.peaks (1.93, 4.19, 57.59 ppm; 3.46 A): 2 out of 4 assignments used, quality = 1.00: * HG LEU 118 + HA LEU 118 OK 100 100 100 100 3.5-3.6 2.1/887=83, 888=68...(9) HG LEU 122 + HA LEU 118 OK 51 100 63 82 3.1-4.8 4004=47, 4017/3.0=41...(4) HB3 ARG 103 - HA LEU 118 far 2 87 3 - 3.8-7.1 HB3 GLU 125 - HA LEU 118 far 0 100 0 - 7.6-11.6 Violated in 5 structures by 0.01 A. Peak 529 from c13no.peaks (0.93, 4.19, 57.59 ppm; 2.99 A): 1 out of 4 assignments used, quality = 0.88: QD2 LEU 118 + HA LEU 118 OK 88 89 100 99 2.3-2.9 887=89, 2.1/886=47...(12) ! QD1 LEU 118 - HA LEU 118 far 3 100 3 - 3.9-4.1 QD1 LEU 93 - HA LEU 118 far 0 100 0 - 7.5-10.1 HB3 LEU 96 - HA LEU 118 far 0 96 0 - 9.7-11.2 Violated in 2 structures by 0.05 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 2.3-2.9 887=100, 2.1/886=47...(12) QD1 LEU 118 - HA LEU 118 far 2 89 3 - 3.9-4.1 QG2 ILE 100 - HA LEU 118 far 0 92 0 - 5.0-6.0 QD1 LEU 93 - HA LEU 118 far 0 83 0 - 7.5-10.1 HB3 LEU 96 - HA LEU 118 far 0 100 0 - 9.7-11.2 Violated in 2 structures by 0.05 A. Peak 531 from c13no.peaks (4.19, 2.12, 43.00 ppm; 4.16 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 118 + HB2 LEU 118 OK 100 100 100 100 2.2-3.0 3.0=100 HA ARG 103 - HB2 LEU 118 far 7 97 8 - 4.5-7.5 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 - 7.1-9.0 Violated in 0 structures by 0.00 A. Peak 534 from c13no.peaks (1.93, 2.12, 43.00 ppm; 4.01 A): 2 out of 6 assignments used, quality = 1.00: * HG LEU 118 + HB2 LEU 118 OK 100 100 100 100 2.4-3.0 3.0=100 HG LEU 122 + HB2 LEU 118 OK 48 100 55 88 4.3-5.6 4017/1.8=71, 4004/3.0=52 HB3 ARG 103 - HB2 LEU 118 poor 8 87 33 27 1.9-6.1 4.3/3907=20, 540/1.8=5 HB2 LEU 93 - HB2 LEU 118 far 0 100 0 - 7.6-11.4 HB3 GLN 101 - HB2 LEU 118 far 0 90 0 - 8.3-10.9 HB3 GLU 125 - HB2 LEU 118 far 0 100 0 - 9.0-12.4 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 5 assignments used, quality = 1.00: * QD1 LEU 118 + HB2 LEU 118 OK 100 100 100 100 2.0-2.4 3.1=100 QD2 LEU 118 + HB2 LEU 118 OK 89 89 100 100 2.2-3.2 3.1=100 QD1 LEU 93 - HB2 LEU 118 far 0 100 0 - 5.1-8.6 HB3 LEU 96 - HB2 LEU 118 far 0 96 0 - 7.2-10.1 QG1 VAL 88 - HB2 LEU 118 far 0 71 0 - 9.5-11.6 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 6 assignments used, quality = 1.00: * QD2 LEU 118 + HB2 LEU 118 OK 100 100 100 100 2.2-3.2 3.1=100 QD1 LEU 118 + HB2 LEU 118 OK 89 89 100 100 2.0-2.4 3.1=100 QG2 ILE 100 - HB2 LEU 118 poor 18 92 20 - 3.4-6.4 QD1 LEU 93 - HB2 LEU 118 far 0 83 0 - 5.1-8.6 HB3 LEU 96 - HB2 LEU 118 far 0 100 0 - 7.2-10.1 QG1 VAL 88 - HB2 LEU 118 far 0 99 0 - 9.5-11.6 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 5 assignments used, quality = 1.00: * HA LEU 118 + HB3 LEU 118 OK 100 100 100 100 2.2-2.9 3.0=100 HA ARG 103 - HB3 LEU 118 far 7 97 8 - 4.4-6.9 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 11 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 2 26 8 - 3.3-7.0 HG2 PRO 109 - HB3 LEU 118 far 0 92 0 - 5.2-8.0 QB GLU 114 - HB3 LEU 118 far 0 99 0 - 6.1-8.1 QB GLN 105 - HB3 LEU 118 far 0 68 0 - 7.4-8.3 HG3 PRO 97 - HB3 LEU 118 far 0 81 0 - 8.3-12.2 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 10 assignments used, quality = 1.00: * HG LEU 118 + HB3 LEU 118 OK 100 100 100 100 2.4-3.0 3.0=100 HG LEU 122 + HB3 LEU 118 OK 61 100 70 87 3.8-5.1 4017=63, 4004/3.0=50...(4) HB3 ARG 103 - HB3 LEU 118 poor 11 87 35 35 2.2-5.8 4.3/3909=23...(3) HB3 GLN 101 - HB3 LEU 118 far 0 90 0 - 7.2-11.1 HB2 LEU 93 - HB3 LEU 118 far 0 100 0 - 8.3-11.4 HB3 GLU 125 - HB3 LEU 118 far 0 100 0 - 8.7-12.2 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 2.0-2.4 3.1=100 QD2 LEU 118 + HB3 LEU 118 OK 89 89 100 100 2.1-3.2 3.1=100 QD1 LEU 93 - HB3 LEU 118 far 0 100 0 - 6.2-8.4 HB3 LEU 96 - HB3 LEU 118 far 0 96 0 - 7.9-10.0 QG1 VAL 88 - HB3 LEU 118 far 0 71 0 - 9.4-11.8 Violated in 0 structures by 0.00 A. Peak 542 from c13no.peaks (0.91, 1.47, 43.00 ppm; 3.27 A): 2 out of 10 assignments used, quality = 1.00: * QD2 LEU 118 + HB3 LEU 118 OK 100 100 100 100 2.1-3.2 3.1=100 QD1 LEU 118 + HB3 LEU 118 OK 89 89 100 100 2.0-2.4 3.1=100 QG2 ILE 100 - HB3 LEU 118 far 2 92 3 - 3.2-5.8 QD1 LEU 93 - HB3 LEU 118 far 0 83 0 - 6.2-8.4 HB3 LEU 96 - HB3 LEU 118 far 0 100 0 - 7.9-10.0 QG1 VAL 88 - HB3 LEU 118 far 0 99 0 - 9.4-11.8 Violated in 0 structures by 0.00 A. Peak 543 from c13no.peaks (3.49, 3.49, 67.15 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA VAL 119 + HA VAL 119 OK 100 100 - 100 Peak 544 from c13no.peaks (2.27, 3.49, 67.15 ppm; 3.98 A): 1 out of 6 assignments used, quality = 1.00: * HB VAL 119 + HA VAL 119 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 PRO 58 - HA VAL 119 far 15 98 15 - 4.4-5.8 HG2 PRO 97 - HA VAL 119 far 0 93 0 - 6.2-8.2 QB GLN 107 - HA VAL 119 far 0 60 0 - 6.9-8.8 QG GLU 54 - HA VAL 119 far 0 99 0 - 7.0-9.7 HG3 GLU 114 - HA VAL 119 far 0 100 0 - 9.2-12.8 Violated in 0 structures by 0.00 A. Peak 545 from c13no.peaks (1.09, 3.49, 67.15 ppm; 3.33 A): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 119 + HA VAL 119 OK 100 100 100 100 2.1-2.7 3.2=100 Violated in 0 structures by 0.00 A. Peak 546 from c13no.peaks (0.98, 3.49, 67.15 ppm; 3.30 A): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 119 + HA VAL 119 OK 100 100 100 100 2.5-3.2 3.2=100 Violated in 0 structures by 0.00 A. Peak 547 from c13no.peaks (3.49, 2.27, 32.13 ppm; 4.24 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 119 + HB VAL 119 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 548 from c13no.peaks (2.27, 2.27, 32.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB VAL 119 + HB VAL 119 OK 100 100 - 100 Peak 549 from c13no.peaks (1.09, 2.27, 32.13 ppm; 3.33 A): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 119 + HB VAL 119 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 550 from c13no.peaks (0.98, 2.27, 32.13 ppm; 3.26 A): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 119 + HB VAL 119 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 551 from c13no.peaks (4.56, 4.56, 57.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASP 120 + HA ASP 120 OK 100 100 - 100 Peak 552 from c13no.peaks (2.80, 4.56, 57.40 ppm; 3.32 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASP 120 + HA ASP 120 OK 100 100 100 100 2.4-2.7 3.0=100 QB TYR 52 - HA ASP 120 far 0 83 0 - 9.2-9.9 Violated in 0 structures by 0.00 A. Peak 553 from c13no.peaks (2.72, 4.56, 57.40 ppm; 3.63 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 120 + HA ASP 120 OK 100 100 100 100 2.8-3.0 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 2.4-2.7 3.0=100 HA GLU 125 - HB2 ASP 120 far 0 68 0 - 8.4-14.1 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 2.8-3.0 3.0=100 HA GLU 125 - HB3 ASP 120 far 0 68 0 - 7.1-13.2 Violated in 0 structures by 0.00 A. Peak 558 from c13no.peaks (2.80, 2.72, 41.55 ppm; 2.40 A): 1 out of 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 120 far 0 83 0 - 9.9-11.3 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 - 4.1-7.3 HG2 ARG 123 - HA LEU 122 far 0 68 0 - 5.3-6.3 HG LEU 96 - HA LEU 122 far 0 68 0 - 9.5-12.5 Violated in 0 structures by 0.00 A. Peak 563 from c13no.peaks (1.93, 4.31, 56.18 ppm; 3.19 A): 1 out of 4 assignments used, quality = 1.00: * HG LEU 122 + HA LEU 122 OK 100 100 100 100 2.7-3.7 2.1/934=74, 2.1/933=57...(18) HB3 GLU 125 - HA LEU 122 lone 0 100 75 0 2.1-6.0 HB3 ARG 103 - HA LEU 122 far 0 87 0 - 4.4-7.4 HG LEU 118 - HA LEU 122 far 0 100 0 - 8.6-10.1 Violated in 6 structures by 0.06 A. Peak 564 from c13no.peaks (0.87, 4.31, 56.18 ppm; 2.84 A): 1 out of 4 assignments used, quality = 1.00: QD2 LEU 122 + HA LEU 122 OK 100 100 100 100 1.9-3.5 934=100, 2.1/563=51...(19) ! QD1 LEU 122 - HA LEU 122 far 15 100 15 - 3.6-4.1 QD1 ILE 100 - HA LEU 122 far 0 97 0 - 4.9-6.7 QQG VAL 104 - HA LEU 122 far 0 100 0 - 6.7-8.6 Violated in 1 structures by 0.03 A. Peak 565 from c13no.peaks (0.87, 4.31, 56.18 ppm; 2.84 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 122 + HA LEU 122 OK 100 100 100 100 1.9-3.5 934=100, 2.1/563=51...(19) QD1 LEU 122 - HA LEU 122 far 15 100 15 - 3.6-4.1 QD1 ILE 100 - HA LEU 122 far 0 96 0 - 4.9-6.7 QQG VAL 104 - HA LEU 122 far 0 100 0 - 6.7-8.6 Violated in 1 structures by 0.03 A. Peak 566 from c13no.peaks (4.31, 1.85, 42.42 ppm; 3.64 A): 2 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 OK 56 90 75 83 4.2-5.7 3.0/1884=42, ~1881=28...(8) HA GLN 107 - HB2 LEU 122 far 0 89 0 - 9.3-13.0 Violated in 0 structures by 0.00 A. Peak 567 from c13no.peaks (1.85, 1.85, 42.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 122 + HB2 LEU 122 OK 100 100 - 100 Peak 568 from c13no.peaks (1.93, 1.85, 42.42 ppm; 3.41 A): 2 out of 5 assignments used, quality = 1.00: * HG LEU 122 + HB2 LEU 122 OK 100 100 100 100 2.3-2.6 3.0=100 HB3 ARG 103 + HB2 LEU 122 OK 34 87 50 78 3.0-5.5 4015/3.1=21, 4000/1.8=16...(17) HB3 GLU 125 - HB2 LEU 122 far 0 100 0 - 4.9-7.3 HG LEU 118 - HB2 LEU 122 far 0 100 0 - 6.4-8.6 HB3 GLN 101 - HB2 LEU 122 far 0 90 0 - 8.2-11.5 Violated in 0 structures by 0.00 A. Peak 569 from c13no.peaks (0.87, 1.85, 42.42 ppm; 3.11 A): 2 out of 4 assignments used, quality = 1.00: * QD1 LEU 122 + HB2 LEU 122 OK 100 100 100 100 2.0-2.6 3.1=100 QD2 LEU 122 + HB2 LEU 122 OK 100 100 100 100 3.1-3.2 3.1=100 QD1 ILE 100 - HB2 LEU 122 poor 15 97 38 42 3.2-5.8 2730/1882=20, ~1611=8...(7) QQG VAL 104 - HB2 LEU 122 far 0 100 0 - 4.3-6.9 Violated in 0 structures by 0.00 A. Peak 570 from c13no.peaks (0.87, 1.85, 42.42 ppm; 3.11 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 122 + HB2 LEU 122 OK 100 100 100 100 2.0-2.6 3.1=100 * QD2 LEU 122 + HB2 LEU 122 OK 100 100 100 100 3.1-3.2 3.1=100 QD1 ILE 100 - HB2 LEU 122 poor 15 96 38 41 3.2-5.8 2730/1882=19, ~1611=8...(7) QQG VAL 104 - HB2 LEU 122 far 0 100 0 - 4.3-6.9 Violated in 0 structures by 0.00 A. Peak 571 from c13no.peaks (4.37, 4.37, 56.29 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 124 + HA ARG 124 OK 100 100 - 100 Peak 572 from c13no.peaks (1.90, 4.37, 56.29 ppm; 3.17 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ARG 124 + HA ARG 124 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 ARG 103 - HA ARG 124 far 0 85 0 - 7.7-12.4 Violated in 0 structures by 0.00 A. Peak 573 from c13no.peaks (1.68, 4.37, 56.29 ppm; 3.33 A): 1 out of 1 assignment used, quality = 1.00: * QG ARG 124 + HA ARG 124 OK 100 100 100 100 2.1-3.3 3.4=96, 2.1/1247=42...(8) Violated in 5 structures by 0.00 A. Peak 574 from c13no.peaks (3.22, 4.37, 56.29 ppm; 4.41 A): 1 out of 3 assignments used, quality = 1.00: * QD ARG 124 + HA ARG 124 OK 100 100 100 100 3.4-4.3 4.3=100 QD ARG 103 - HA ARG 124 far 2 76 3 - 4.9-11.3 HD3 PRO 97 - HA ARG 124 far 0 92 0 - 9.6-13.0 Violated in 0 structures by 0.00 A. Peak 575 from c13no.peaks (4.37, 1.90, 31.47 ppm; 3.51 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 124 + HB2 ARG 124 OK 100 100 100 100 2.3-3.0 3.0=100 HA ARG 124 - HB3 ARG 103 far 0 46 0 - 7.7-12.4 Violated in 0 structures by 0.00 A. Peak 576 from c13no.peaks (1.90, 1.90, 31.47 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 ARG 124 + HB2 ARG 124 OK 100 100 - 100 HB3 ARG 103 + HB3 ARG 103 OK 33 33 - 100 Peak 577 from c13no.peaks (1.68, 1.90, 31.47 ppm; 2.63 A): 1 out of 2 assignments used, quality = 1.00: * QG ARG 124 + HB2 ARG 124 OK 100 100 100 100 2.2-2.5 2.5=100 QG ARG 124 - HB3 ARG 103 far 0 46 0 - 7.6-12.0 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 5 assignments used, quality = 1.00: * QD ARG 124 + HB2 ARG 124 OK 100 100 100 100 2.0-2.6 3.1=100 QD ARG 103 + HB3 ARG 103 OK 29 29 100 100 1.9-3.3 3.4=100 QD ARG 103 - HB2 ARG 124 far 0 76 0 - 5.5-11.9 HD3 PRO 97 - HB3 ARG 103 far 0 38 0 - 6.9-9.7 QD ARG 124 - HB3 ARG 103 far 0 46 0 - 9.1-13.1 Violated in 0 structures by 0.00 A. Peak 579 from c13no.peaks (4.44, 4.44, 63.95 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 126 + HA PRO 126 OK 100 100 - 100 Peak 580 from c13no.peaks (2.31, 4.44, 63.95 ppm; 3.33 A): 1 out of 4 assignments used, quality = 1.00: * HB2 PRO 126 + HA PRO 126 OK 100 100 100 100 2.7-2.7 2.3=100 QG GLU 125 - HA PRO 126 far 2 99 3 - 4.1-5.9 QG GLU 99 - HA PRO 126 far 2 68 3 - 3.5-14.2 HG2 PRO 97 - HA PRO 126 far 0 63 0 - 8.4-17.3 Violated in 0 structures by 0.00 A. Peak 582 from c13no.peaks (3.82, 4.44, 63.95 ppm; 4.16 A): 1 out of 4 assignments used, quality = 1.00: * HD2 PRO 126 + HA PRO 126 OK 100 100 100 100 3.6-4.1 3.6=100 QA GLY 128 - HA PRO 126 far 0 90 0 - 5.2-7.3 HD3 PRO 98 - HA PRO 126 far 0 95 0 - 8.6-20.6 HA VAL 104 - HA PRO 126 far 0 71 0 - 9.4-18.6 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 - 7.8-11.2 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 8 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 - 3.7-6.1 HB2 GLU 125 - HB2 PRO 126 far 0 98 0 - 5.2-7.7 QB GLU 99 - HB2 PRO 126 far 0 78 0 - 5.6-15.7 QB PRO 75 - HB VAL 88 far 0 71 0 - 6.6-10.5 HG LEU 68 - HB VAL 88 far 0 54 0 - 6.8-11.8 HB3 PRO 58 - HB VAL 88 far 0 91 0 - 9.0-12.7 QB GLN 105 - HB VAL 88 far 0 56 0 - 9.8-15.4 Violated in 0 structures by 0.00 A. Peak 586 from c13no.peaks (3.82, 2.31, 32.16 ppm; 3.76 A): 3 out of 8 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 OK 65 80 83 98 2.5-4.9 ~3149=41, ~3777=40...(12) HA ARG 66 + HB VAL 88 OK 49 68 73 100 2.0-5.3 2429/2.1=60, 2430/2.1=48...(20) HA GLU 81 - HB VAL 88 far 2 88 3 - 4.6-8.7 QA GLY 128 - HB2 PRO 126 far 0 90 0 - 4.7-7.1 HA ARG 48 - HB VAL 88 far 0 86 0 - 6.7-9.9 HA GLU 113 - HB VAL 88 far 0 64 0 - 7.4-9.5 HA2 GLY 110 - HB VAL 88 far 0 93 0 - 8.1-11.5 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 8 assignments used, quality = 1.00: * HB VAL 119 + QG1 VAL 119 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 PRO 58 - QG1 VAL 119 far 7 98 8 - 3.7-4.6 HG2 PRO 97 - QG1 VAL 119 far 0 93 0 - 5.1-6.5 QB GLN 107 - QG1 VAL 119 far 0 60 0 - 5.3-7.2 QG GLU 54 - QG1 VAL 119 far 0 99 0 - 5.8-8.2 HG3 GLU 114 - QG1 VAL 119 far 0 100 0 - 6.6-10.0 HB2 LEU 89 - QG1 VAL 119 far 0 100 0 - 7.9-10.0 HG3 GLU 85 - QG1 VAL 119 far 0 97 0 - 9.9-12.9 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 6 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 44 99 63 71 2.1-5.3 2.5/4039=19, 1.8/3554=16...(11) HG2 ARG 103 - QG2 ILE 100 poor 20 87 23 - 2.9-6.5 HB3 ARG 124 - QG2 ILE 100 far 0 90 0 - 6.0-10.0 HB3 GLU 53 - QG2 ILE 100 far 0 73 0 - 8.5-11.2 HG2 GLN 91 - QG2 ILE 100 far 0 76 0 - 9.8-13.7 Violated in 0 structures by 0.00 A. Peak 627 from c13no.peaks (1.81, 1.58, 28.28 ppm; 3.25 A): 1 out of 5 assignments used, quality = 1.00: * HB ILE 100 + HG12 ILE 100 OK 100 100 100 100 2.2-2.9 2.9=100 HG2 ARG 123 - HG12 ILE 100 far 0 99 0 - 4.3-8.0 HG2 ARG 103 - HG12 ILE 100 far 0 87 0 - 5.2-9.6 HB3 GLU 53 - HG12 ILE 100 far 0 73 0 - 8.5-11.9 HB3 ARG 124 - HG12 ILE 100 far 0 90 0 - 9.4-12.9 Violated in 0 structures by 0.00 A. Peak 629 from c13no.peaks (1.81, 1.17, 28.28 ppm; 3.48 A): 1 out of 5 assignments used, quality = 1.00: * HB ILE 100 + HG13 ILE 100 OK 100 100 100 100 2.2-3.0 2.9=100 HG2 ARG 123 - HG13 ILE 100 far 5 99 5 - 4.0-7.3 HG2 ARG 103 - HG13 ILE 100 far 0 87 0 - 4.9-9.3 HB3 GLU 53 - HG13 ILE 100 far 0 73 0 - 8.9-12.0 HB3 ARG 124 - HG13 ILE 100 far 0 90 0 - 9.2-13.1 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 5 assignments used, quality = 1.00: * HB ILE 100 + QD1 ILE 100 OK 100 100 100 100 2.1-3.2 3.2=92, 3.0/2732=43...(16) HG2 ARG 123 + QD1 ILE 100 OK 36 99 43 85 2.0-4.7 2.5/2729=43, 2.5/4039=28...(10) HG2 ARG 103 - QD1 ILE 100 far 0 87 0 - 4.0-8.2 HB3 ARG 124 - QD1 ILE 100 far 0 90 0 - 5.8-9.2 HB3 GLU 53 - QD1 ILE 100 far 0 73 0 - 6.9-9.7 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 2.4-3.2 3.2=100 QD2 LEU 86 - HA VAL 88 far 0 89 0 - 5.3-7.8 QD1 LEU 93 - HA VAL 88 far 0 63 0 - 6.7-8.6 HB3 LEU 96 - HA VAL 88 far 0 95 0 - 9.6-13.1 Violated in 0 structures by 0.00 A. Peak 638 from c13no.peaks (0.91, 0.91, 21.81 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG1 VAL 88 + QG1 VAL 88 OK 100 100 - 100 QG1 VAL 77 + QG1 VAL 77 OK 100 100 - 100 Peak 640 from c13no.peaks (1.11, 1.11, 24.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 88 + QG2 VAL 88 OK 100 100 - 100 Peak 648 from c13no.peaks (2.87, 2.87, 31.29 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 HIS 51 + HB3 HIS 51 OK 100 100 - 100 Peak 651 from c13no.peaks (2.87, 4.72, 54.22 ppm; 5.50 A): 1 out of 2 assignments used, quality = 1.00: * HB3 HIS 51 + HA HIS 51 OK 100 100 100 100 2.2-2.8 3.0=100 HB3 CYS 49 - HA HIS 51 far 0 98 0 - 6.7-8.1 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 2.1-3.4 434=97, 4089/1.8=68...(22) HA GLN 101 - QG GLN 105 far 12 71 18 - 3.5-5.7 Violated in 0 structures by 0.00 A. Peak 665 from c13no.peaks (3.24, 3.24, 43.81 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD ARG 103 + QD ARG 103 OK 100 100 - 100 QD ARG 46 + QD ARG 46 OK 93 93 - 100 Peak 666 from c13no.peaks (1.83, 1.83, 27.63 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 ARG 103 + HG2 ARG 103 OK 100 100 - 100 HG2 ARG 123 + HG2 ARG 123 OK 91 91 - 100 HG LEU 86 + HG LEU 86 OK 36 36 - 100 Peak 667 from c13no.peaks (0.88, 0.88, 20.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 77 + QG2 VAL 77 OK 100 100 - 100 Peak 668 from c13no.peaks (0.90, 0.90, 21.81 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG1 VAL 77 + QG1 VAL 77 OK 100 100 - 100 QG1 VAL 88 + QG1 VAL 88 OK 100 100 - 100 Peak 670 from c13no.peaks (4.42, 0.88, 20.20 ppm; 3.20 A): 1 out of 3 assignments used, quality = 1.00: * HA VAL 77 + QG2 VAL 77 OK 100 100 100 100 3.1-3.2 3.2=100 HA SER 79 - QG2 VAL 77 far 0 83 0 - 5.3-7.1 HB2 SER 79 - QG2 VAL 77 far 0 83 0 - 5.7-8.6 Violated in 0 structures by 0.00 A. Peak 672 from c13no.peaks (4.42, 0.90, 21.81 ppm; 2.98 A): 1 out of 6 assignments used, quality = 0.97: * HA VAL 77 + QG1 VAL 77 OK 97 100 100 97 2.0-2.2 3.2=81, 3.0/2763=36...(10) HA PHE 47 - QG1 VAL 88 far 0 100 0 - 7.1-9.4 HA SER 79 - QG1 VAL 77 far 0 83 0 - 7.5-8.4 HB2 SER 79 - QG1 VAL 77 far 0 83 0 - 7.7-10.0 HA SER 79 - QG1 VAL 88 far 0 82 0 - 8.8-11.9 HB2 SER 79 - QG1 VAL 88 far 0 82 0 - 9.1-12.4 Violated in 0 structures by 0.00 A. Peak 676 from c13no.peaks (3.72, 1.11, 24.39 ppm; 3.16 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 88 + QG2 VAL 88 OK 100 100 100 100 2.0-2.6 3.2=96, 3.0/1121=48...(15) 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 2.4-3.2 3.2=100 HD3 PRO 40 - QG1 VAL 77 far 0 80 0 - 7.9-13.9 Violated in 0 structures by 0.00 A. Peak 681 from c13no.peaks (3.80, 0.87, 22.46 ppm; 3.06 A): 1 out of 8 assignments used, quality = 1.00: * HA VAL 104 + QQG VAL 104 OK 100 100 100 100 2.1-2.5 2.3=100 HD2 PRO 97 - QQG VAL 104 far 0 81 0 - 4.8-6.9 HA3 GLY 94 - QQG VAL 104 far 0 98 0 - 5.1-7.4 HA2 GLY 110 - QQG VAL 104 far 0 78 0 - 6.0-7.6 HA GLU 113 - QQG VAL 104 far 0 100 0 - 7.1-8.5 HD3 PRO 58 - QQG VAL 104 far 0 87 0 - 7.4-9.4 HD3 PRO 112 - QQG VAL 104 far 0 98 0 - 7.4-8.2 HA LEU 62 - QQG VAL 104 far 0 90 0 - 7.4-8.9 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 8 assignments used, quality = 1.00: * HA PHE 92 + HB3 PHE 92 OK 100 100 100 100 2.3-3.0 3.0=100 HA PRO 112 + HB3 PHE 92 OK 62 95 75 87 3.5-5.4 111/4.4=37, 385/1.8=35...(7) HA ARG 46 - HB3 PHE 47 far 0 60 0 - 5.5-5.7 HA GLN 91 - HB3 PHE 92 far 0 76 0 - 5.7-6.2 HA GLN 105 - HB3 PHE 92 far 0 85 0 - 6.6-12.1 HA GLN 71 - HB3 PHE 47 far 0 57 0 - 7.8-9.8 HA GLN 91 - HB3 PHE 47 far 0 43 0 - 7.9-9.4 HB3 SER 111 - HB3 PHE 92 far 0 100 0 - 8.2-10.9 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 2.1-3.5 3.9=100 Violated in 0 structures by 0.00 A. Peak 692 from c13no.peaks (3.66, 2.60, 31.51 ppm; 4.18 A): 1 out of 1 assignment used, quality = 1.00: * HA MET 83 + HG2 MET 83 OK 100 100 100 100 2.2-3.1 3.9=100 Violated in 0 structures by 0.00 A. Peak 696 from c13no.peaks (3.66, 1.66, 33.87 ppm; 3.95 A): 1 out of 1 assignment used, quality = 1.00: * HA MET 83 + HB3 MET 83 OK 100 100 100 100 2.3-3.0 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 - 6.4-9.8 QB GLN 91 - HA MET 83 far 0 81 0 - 9.7-11.4 Violated in 0 structures by 0.00 A. Peak 701 from c13no.peaks (1.28, 1.28, 22.46 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 56 + QG2 THR 56 OK 100 100 - 100 Peak 704 from c13no.peaks (4.25, 1.28, 22.46 ppm; 2.84 A): 1 out of 3 assignments used, quality = 0.99: * HA THR 56 + QG2 THR 56 OK 99 100 100 99 2.0-3.2 111=81, 110/2.1=70...(14) HA GLU 53 - QG2 THR 56 far 0 83 0 - 4.3-5.4 HA ALA 55 - QG2 THR 56 far 0 68 0 - 4.7-5.5 Violated in 19 structures by 0.27 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 6 assignments used, quality = 1.00: * HA LYS 80 + HE2 LYS 80 OK 100 100 100 100 2.3-4.9 285=100, 741/2.5=78...(16) HD3 PRO 112 - HE2 LYS 80 far 0 90 0 - 6.1-12.6 HA2 GLY 110 - HE2 LYS 80 far 0 60 0 - 6.9-17.3 HA ARG 66 - HE2 LYS 80 far 0 97 0 - 7.6-11.9 HA LEU 84 - HE2 LYS 80 far 0 65 0 - 8.0-10.1 HA GLU 113 - HE2 LYS 80 far 0 99 0 - 8.5-16.5 Violated in 3 structures by 0.01 A. Peak 729 from c13no.peaks (1.50, 3.79, 61.68 ppm; 3.85 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LYS 80 + HA LYS 80 OK 100 100 100 100 2.2-2.5 3.0=100 HG3 ARG 78 - HA LYS 80 poor 17 85 20 - 4.4-8.7 Violated in 0 structures by 0.00 A. Peak 730 from c13no.peaks (1.17, 3.79, 61.68 ppm; 3.75 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 80 + HA LYS 80 OK 100 100 100 100 2.2-4.1 4.1=75, 1.8/283=74...(10) Violated in 7 structures by 0.08 A. Peak 731 from c13no.peaks (2.98, 3.79, 61.68 ppm; 4.85 A): 1 out of 1 assignment used, quality = 1.00: * HE3 LYS 80 + HA LYS 80 OK 100 100 100 100 3.6-4.9 1.8/285=82, 2.5/741=80...(14) Violated in 5 structures by 0.01 A. Peak 737 from c13no.peaks (3.79, 1.17, 27.95 ppm; 4.25 A): 1 out of 7 assignments used, quality = 1.00: * HA LYS 80 + HG3 LYS 80 OK 100 100 100 100 2.2-4.1 4.1=100 HD3 PRO 112 - HG3 LYS 80 far 7 90 8 - 4.9-12.0 HA LEU 84 - HG3 LYS 80 far 2 65 3 - 5.0-8.6 HA ARG 66 - HG3 LYS 80 far 0 97 0 - 5.3-10.0 HA2 GLY 110 - HG3 LYS 80 far 0 60 0 - 7.0-16.7 HA GLU 113 - HG3 LYS 80 far 0 99 0 - 7.0-14.6 HA LEU 62 - HG3 LYS 80 far 0 98 0 - 7.8-14.8 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 7 assignments used, quality = 1.00: * HA LYS 80 + HG2 LYS 80 OK 100 100 100 100 2.8-3.6 4.1=100 HD3 PRO 112 - HG2 LYS 80 far 5 90 5 - 4.3-11.7 HA LEU 84 - HG2 LYS 80 far 0 65 0 - 5.7-8.6 HA ARG 66 - HG2 LYS 80 far 0 97 0 - 5.7-10.7 HA2 GLY 110 - HG2 LYS 80 far 0 60 0 - 6.7-16.9 HA GLU 113 - HG2 LYS 80 far 0 99 0 - 7.8-14.6 HA LEU 62 - HG2 LYS 80 far 0 98 0 - 9.5-15.9 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 7 assignments used, quality = 1.00: * HA LYS 80 + HB3 LYS 80 OK 100 100 100 100 2.2-2.5 3.0=100 HA LEU 84 - HB3 LYS 80 far 3 65 5 - 4.4-8.2 HA ARG 66 - HB3 LYS 80 far 2 97 3 - 4.5-9.6 HD3 PRO 112 - HB3 LYS 80 far 2 90 3 - 5.0-11.2 HA2 GLY 110 - HB3 LYS 80 far 0 60 0 - 9.1-16.0 HA GLU 113 - HB3 LYS 80 far 0 99 0 - 9.2-14.8 HA LEU 62 - HB3 LYS 80 far 0 98 0 - 9.5-15.3 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 7 assignments used, quality = 1.00: * HA LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.5-3.0 3.0=100 HA LEU 84 - HB2 LYS 80 far 5 65 8 - 4.9-7.6 HD3 PRO 112 - HB2 LYS 80 far 5 90 5 - 5.0-9.9 HA ARG 66 - HB2 LYS 80 far 2 97 3 - 4.3-8.3 HA LEU 62 - HB2 LYS 80 far 0 98 0 - 7.9-13.7 HA GLU 113 - HB2 LYS 80 far 0 99 0 - 8.0-13.0 HA2 GLY 110 - HB2 LYS 80 far 0 60 0 - 9.3-15.0 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 7 assignments used, quality = 0.99: * HA LYS 80 + QD LYS 80 OK 99 100 100 99 2.3-4.5 4.4=99 HD3 PRO 112 - QD LYS 80 far 7 90 8 - 4.7-11.0 HA ARG 66 - QD LYS 80 far 0 97 0 - 5.8-10.2 HA GLU 113 - QD LYS 80 far 0 99 0 - 5.8-13.0 HA LEU 84 - QD LYS 80 far 0 65 0 - 6.4-9.3 HA2 GLY 110 - QD LYS 80 far 0 60 0 - 7.0-15.9 HA LEU 62 - QD LYS 80 far 0 98 0 - 7.9-14.7 Violated in 9 structures by 0.03 A. Peak 744 from c13no.peaks (3.79, 2.98, 42.52 ppm; 5.34 A): 1 out of 6 assignments used, quality = 1.00: * HA LYS 80 + HE3 LYS 80 OK 100 100 100 100 3.6-4.9 731=100, 285/1.8=93...(14) HD3 PRO 112 - HE3 LYS 80 far 2 90 3 - 5.6-13.4 HA2 GLY 110 - HE3 LYS 80 far 0 60 0 - 7.3-17.4 HA LEU 84 - HE3 LYS 80 far 0 65 0 - 7.9-10.8 HA ARG 66 - HE3 LYS 80 far 0 97 0 - 8.0-12.4 HA GLU 113 - HE3 LYS 80 far 0 99 0 - 8.5-16.8 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 4 assignments used, quality = 1.00: * HB3 LEU 45 + HA LEU 45 OK 100 100 100 100 2.2-2.8 3.0=100 HG LEU 62 + HA LEU 62 OK 82 82 100 100 2.5-3.7 3.7=78, 2.1/779=61...(19) QB ALA 115 - HA LEU 62 far 0 71 0 - 6.1-7.1 HB3 LEU 93 - HA LEU 62 far 0 60 0 - 8.7-11.5 Violated in 0 structures by 0.00 A. Peak 747 from c13no.peaks (1.76, 3.76, 58.37 ppm; 3.37 A): 3 out of 7 assignments used, quality = 1.00: * HB2 LEU 45 + HA LEU 45 OK 100 100 100 100 2.6-3.0 3.0=100 HB2 LEU 62 + HA LEU 62 OK 82 82 100 100 2.3-3.0 3.0=100 QB ARG 48 + HA LEU 45 OK 43 65 100 66 2.1-3.5 3.2/1958=33, 4.0/759=29...(4) QB LEU 84 - HA LEU 62 far 0 83 0 - 6.7-8.6 HG LEU 89 - HA LEU 62 far 0 54 0 - 7.7-10.5 QD LYS 80 - HA LEU 62 far 0 72 0 - 7.9-14.7 HB2 LEU 86 - HA LEU 45 far 0 98 0 - 9.9-16.5 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 2.7-3.7 2.1/764=85, 758=77...(21) QG ARG 48 + HA LEU 45 OK 70 100 93 76 2.2-4.7 747/1958=36, 763/759=34...(6) QG ARG 66 - HA LEU 62 far 7 54 13 - 4.0-6.0 QB ALA 95 - HA LEU 62 far 0 82 0 - 5.6-6.9 QB ALA 43 - HA LEU 45 far 0 99 0 - 6.5-6.8 QB ALA 95 - HA LEU 45 far 0 100 0 - 9.4-11.0 HG2 LYS 80 - HA LEU 62 far 0 80 0 - 9.5-15.9 QG ARG 48 - HA LEU 62 far 0 82 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 749 from c13no.peaks (0.82, 3.76, 58.37 ppm; 3.78 A): 1 out of 4 assignments used, quality = 1.00: * QD1 LEU 45 + HA LEU 45 OK 100 100 100 100 3.3-4.1 761=100, 2.1/764=89...(19) QD1 LEU 89 - HA LEU 62 far 0 82 0 - 5.8-9.5 QD2 LEU 93 - HA LEU 62 far 0 58 0 - 6.0-9.5 HG LEU 73 - HA LEU 45 far 0 63 0 - 9.6-14.1 Violated in 10 structures by 0.05 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 1.9-3.1 764=100, 2.1/761=49...(21) QD1 LEU 65 + HA LEU 62 OK 46 54 100 85 1.7-2.3 2368=26, 2361/779=23...(14) QD2 LEU 89 - HA LEU 62 far 0 79 0 - 5.5-8.6 QD1 LEU 87 - HA LEU 45 far 0 97 0 - 5.9-9.8 QD1 LEU 87 - HA LEU 62 far 0 78 0 - 6.4-10.8 QD1 LEU 84 - HA LEU 62 far 0 78 0 - 8.8-10.3 QD1 LEU 65 - HA LEU 45 far 0 73 0 - 9.8-10.8 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 4 assignments used, quality = 1.00: * HA LEU 45 + HB2 LEU 45 OK 100 100 100 100 2.6-3.0 3.0=100 HA LEU 62 + HB2 LEU 62 OK 86 86 100 100 2.3-3.0 3.0=100 HA LEU 93 - HB2 LEU 62 far 0 96 0 - 6.7-11.2 HA LEU 84 - HB2 LEU 62 far 0 100 0 - 9.1-12.4 Violated in 0 structures by 0.00 A. Peak 755 from c13no.peaks (3.76, 1.39, 42.19 ppm; 3.74 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 45 + HB3 LEU 45 OK 100 100 100 100 2.2-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 756 from c13no.peaks (1.61, 1.61, 27.30 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 45 + HG LEU 45 OK 100 100 - 100 QG ARG 74 + QG ARG 74 OK 29 29 - 100 Peak 758 from c13no.peaks (3.76, 1.61, 27.30 ppm; 3.97 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 45 + HG LEU 45 OK 100 100 100 100 2.7-3.7 764/2.1=92, 4.3=80...(21) HA LYS 80 - QG ARG 74 far 0 32 0 - 5.9-8.9 HA LEU 84 - QG ARG 74 far 0 60 0 - 7.6-9.4 Violated in 1 structures by 0.01 A. Peak 759 from c13no.peaks (0.82, 0.82, 25.73 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 45 + QD1 LEU 45 OK 100 100 - 100 QD1 LEU 89 + QD1 LEU 89 OK 60 60 - 100 Peak 761 from c13no.peaks (3.76, 0.82, 25.73 ppm; 3.72 A): 1 out of 7 assignments used, quality = 1.00: * HA LEU 45 + QD1 LEU 45 OK 100 100 100 100 3.3-4.1 749=95, 764/2.1=87...(19) HA LEU 84 - QD1 LEU 89 far 0 61 0 - 5.0-9.2 HA LEU 93 - QD1 LEU 89 far 0 56 0 - 5.1-8.6 HA LEU 62 - QD1 LEU 89 far 0 47 0 - 5.8-9.5 HA2 GLY 94 - QD1 LEU 89 far 0 59 0 - 6.1-9.9 HA3 GLY 94 - QD1 LEU 89 far 0 36 0 - 6.4-10.5 HA LYS 80 - QD1 LEU 89 far 0 33 0 - 7.0-12.1 Violated in 15 structures by 0.09 A. Peak 762 from c13no.peaks (0.73, 0.73, 23.40 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 45 + QD2 LEU 45 OK 100 100 - 100 QD2 LEU 89 + QD2 LEU 89 OK 96 96 - 100 Peak 764 from c13no.peaks (3.76, 0.73, 23.40 ppm; 2.89 A): 1 out of 8 assignments used, quality = 0.99: * HA LEU 45 + QD2 LEU 45 OK 99 100 100 99 1.9-3.1 750=54, 761/2.1=41...(21) HA LEU 93 - QD2 LEU 89 far 5 94 5 - 3.6-6.6 HA LEU 62 - QD2 LEU 89 far 0 83 0 - 5.5-8.6 HA2 GLY 94 - QD2 LEU 89 far 0 97 0 - 6.6-8.9 HA3 GLY 94 - QD2 LEU 89 far 0 67 0 - 6.6-9.4 HA LEU 84 - QD2 LEU 89 far 0 98 0 - 7.1-9.3 HA LYS 80 - QD2 LEU 89 far 0 62 0 - 8.4-12.7 HA2 GLY 94 - QD2 LEU 45 far 0 99 0 - 9.6-12.8 Violated in 3 structures by 0.03 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 7 assignments used, quality = 1.00: * HA LEU 62 + HB3 LEU 62 OK 100 100 100 100 2.3-3.0 3.0=100 HA GLU 113 - HB3 LEU 62 poor 20 89 23 - 4.1-5.5 HD3 PRO 112 - HB3 LEU 62 far 0 71 0 - 5.6-8.4 HA ARG 66 - HB3 LEU 62 far 0 85 0 - 6.0-7.6 HA LEU 93 - HB3 LEU 62 far 0 60 0 - 7.4-11.0 HA LYS 80 - HB3 LEU 62 far 0 98 0 - 9.1-15.2 HA LEU 84 - HB3 LEU 62 far 0 87 0 - 9.4-11.6 Violated in 0 structures by 0.00 A. Peak 770 from c13no.peaks (0.48, 1.31, 42.19 ppm; 3.86 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 62 + HB3 LEU 62 OK 100 100 100 100 2.0-2.7 3.1=100 Violated in 0 structures by 0.00 A. Peak 771 from c13no.peaks (1.39, 1.39, 26.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 62 + HG LEU 62 OK 100 100 - 100 Peak 772 from c13no.peaks (0.48, 0.48, 25.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 62 + QD1 LEU 62 OK 100 100 - 100 Peak 773 from c13no.peaks (0.29, 0.29, 24.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 62 + QD2 LEU 62 OK 100 100 - 100 Peak 777 from c13no.peaks (3.78, 1.39, 26.98 ppm; 4.44 A): 1 out of 7 assignments used, quality = 1.00: * HA LEU 62 + HG LEU 62 OK 100 100 100 100 2.5-3.7 3.7=100 HA GLU 113 - HG LEU 62 far 13 89 15 - 3.4-6.7 HD3 PRO 112 - HG LEU 62 far 0 71 0 - 5.4-7.7 HA ARG 66 - HG LEU 62 far 0 85 0 - 5.5-9.1 HA LEU 93 - HG LEU 62 far 0 60 0 - 6.7-9.8 HA LEU 84 - HG LEU 62 far 0 87 0 - 8.9-12.2 HA2 GLY 94 - HG LEU 62 far 0 73 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 778 from c13no.peaks (3.78, 0.48, 25.37 ppm; 3.62 A): 2 out of 10 assignments used, quality = 1.00: * HA LEU 62 + QD1 LEU 62 OK 100 100 100 100 2.8-4.0 779/2.1=79, 4.0=76...(23) HA GLU 113 + QD1 LEU 62 OK 88 89 100 99 2.4-3.8 3837=67, 3842/8301=49...(15) HD3 PRO 112 - QD1 LEU 62 far 0 71 0 - 5.0-6.4 HA LEU 93 - QD1 LEU 62 far 0 60 0 - 5.9-7.9 HA ARG 66 - QD1 LEU 62 far 0 85 0 - 6.1-8.2 HA VAL 104 - QD1 LEU 62 far 0 90 0 - 7.0-10.3 HA LYS 80 - QD1 LEU 62 far 0 98 0 - 8.4-13.4 HA LEU 84 - QD1 LEU 62 far 0 87 0 - 8.4-10.8 HA2 GLY 94 - QD1 LEU 62 far 0 73 0 - 9.2-11.0 HA3 GLY 94 - QD1 LEU 62 far 0 99 0 - 9.6-11.3 Violated in 0 structures by 0.00 A. Peak 779 from c13no.peaks (3.78, 0.29, 24.07 ppm; 3.15 A): 1 out of 10 assignments used, quality = 1.00: * HA LEU 62 + QD2 LEU 62 OK 100 100 100 100 1.7-2.9 147=73, 2.9/888=41...(28) HA GLU 113 - QD2 LEU 62 far 2 89 3 - 2.9-5.0 HD3 PRO 112 - QD2 LEU 62 far 0 71 0 - 4.1-4.6 HA ARG 66 - QD2 LEU 62 far 0 85 0 - 4.5-6.1 HA LEU 93 - QD2 LEU 62 far 0 60 0 - 5.6-7.1 HA LEU 84 - QD2 LEU 62 far 0 87 0 - 7.1-8.4 HA VAL 104 - QD2 LEU 62 far 0 90 0 - 7.8-10.0 HA LYS 80 - QD2 LEU 62 far 0 98 0 - 8.1-11.4 HA2 GLY 94 - QD2 LEU 62 far 0 73 0 - 8.1-8.7 HA3 GLY 94 - QD2 LEU 62 far 0 99 0 - 8.7-9.4 Violated in 1 structures by 0.01 A. Peak 780 from c13no.peaks (1.75, 0.29, 24.07 ppm; 3.54 A): 1 out of 10 assignments used, quality = 1.00: * HB2 LEU 62 + QD2 LEU 62 OK 100 100 100 100 2.0-3.2 3.1=100 HG LEU 89 - QD2 LEU 62 far 2 81 3 - 4.2-7.3 QB LEU 84 - QD2 LEU 62 far 0 100 0 - 5.3-6.9 HG3 PRO 109 - QD2 LEU 62 far 0 100 0 - 5.6-7.3 QD LYS 80 - QD2 LEU 62 far 0 97 0 - 6.8-11.6 QE MET 83 - QD2 LEU 62 far 0 81 0 - 9.0-10.7 HB2 LEU 86 - QD2 LEU 62 far 0 96 0 - 9.2-10.7 HG3 ARG 123 - QD2 LEU 62 far 0 100 0 - 9.6-11.5 HG2 ARG 70 - QD2 LEU 62 far 0 99 0 - 9.8-12.2 Violated in 0 structures by 0.00 A. Peak 784 from c13no.peaks (0.98, 0.98, 27.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 65 + HG LEU 65 OK 100 100 - 100 Peak 785 from c13no.peaks (3.92, 0.98, 27.31 ppm; 4.60 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 65 + HG LEU 65 OK 100 100 100 100 2.4-3.7 3.7=100 HA LEU 89 - HG LEU 65 poor 20 87 23 - 4.8-8.4 HA ALA 116 - HG LEU 65 far 0 99 0 - 9.1-11.1 Violated in 0 structures by 0.00 A. Peak 786 from c13no.peaks (0.60, 0.98, 27.31 ppm; 4.00 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 65 + HG LEU 65 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 ARG 44 - HG LEU 65 far 0 99 0 - 9.2-13.2 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; 3.84 A): 2 out of 4 assignments used, quality = 1.00: * HA LEU 65 + QD1 LEU 65 OK 100 100 100 100 3.0-3.9 167=100, 793/2.1=80...(13) HA LEU 89 + QD1 LEU 65 OK 28 87 43 76 3.8-5.9 3168/8286=36...(4) HA ALA 116 - QD1 LEU 65 far 0 99 0 - 6.3-7.7 HA ALA 115 - QD1 LEU 65 far 0 85 0 - 7.9-9.7 Violated in 0 structures by 0.00 A. Peak 793 from c13no.peaks (3.92, 0.60, 25.69 ppm; 3.41 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 65 + QD2 LEU 65 OK 100 100 100 100 1.6-2.8 168=87, 8287/2.1=65...(12) HA LEU 89 - QD2 LEU 65 far 0 87 0 - 4.7-7.1 HA ALA 116 - QD2 LEU 65 far 0 99 0 - 8.9-9.9 Violated in 0 structures by 0.00 A. Peak 796 from c13no.peaks (1.51, 1.51, 43.23 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 68 + HB3 LEU 68 OK 100 100 - 100 Peak 800 from c13no.peaks (4.07, 1.51, 43.23 ppm; 4.51 A): 2 out of 4 assignments used, quality = 1.00: * HA LEU 68 + HB3 LEU 68 OK 100 100 100 100 2.4-3.0 3.0=100 HA ALA 43 + HB3 LEU 68 OK 42 83 55 92 4.0-7.8 1582/3.1=54, ~2504=48...(5) HA ALA 42 - HB3 LEU 68 far 0 99 0 - 8.3-11.7 HA2 GLY 39 - HB3 LEU 68 far 0 100 0 - 10.0-14.5 Violated in 0 structures by 0.00 A. Peak 801 from c13no.peaks (2.04, 2.04, 26.98 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 68 + HG LEU 68 OK 100 100 - 100 QG PRO 38 + QG PRO 38 OK 98 98 - 100 Peak 803 from c13no.peaks (4.07, 2.04, 26.98 ppm; 3.81 A): 3 out of 7 assignments used, quality = 1.00: * HA LEU 68 + HG LEU 68 OK 100 100 100 100 2.4-3.5 3.7=100 HA2 GLY 39 + QG PRO 38 OK 94 99 100 95 4.1-4.6 1503/2.2=48...(9) HA ALA 42 + QG PRO 38 OK 26 97 33 81 3.3-7.4 2.1/1526=67, ~1517=35 HA ALA 43 - HG LEU 68 far 12 83 15 - 4.1-8.9 HA ALA 43 - QG PRO 38 far 10 81 13 - 3.9-8.7 HA LEU 68 - QG PRO 38 far 0 99 0 - 6.1-13.7 HA ALA 42 - HG LEU 68 far 0 99 0 - 8.8-12.9 Violated in 0 structures by 0.00 A. Peak 804 from c13no.peaks (1.05, 1.05, 26.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 68 + QD1 LEU 68 OK 100 100 - 100 Peak 806 from c13no.peaks (4.07, 1.05, 26.34 ppm; 4.05 A): 1 out of 5 assignments used, quality = 1.00: * HA LEU 68 + QD1 LEU 68 OK 100 100 100 100 3.4-4.0 4.0=100 HA ALA 43 - QD1 LEU 68 far 10 83 13 - 3.1-7.0 HA ALA 42 - QD1 LEU 68 far 0 99 0 - 6.9-10.4 HA2 GLY 39 - QD1 LEU 68 far 0 100 0 - 9.2-13.3 HA GLU 85 - QD1 LEU 68 far 0 99 0 - 9.5-11.8 Violated in 0 structures by 0.00 A. Peak 807 from c13no.peaks (0.97, 0.97, 22.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 68 + QD2 LEU 68 OK 100 100 - 100 Peak 809 from c13no.peaks (4.07, 0.97, 22.78 ppm; 2.92 A): 1 out of 5 assignments used, quality = 0.98: * HA LEU 68 + QD2 LEU 68 OK 98 100 100 98 1.8-3.0 196=73, 195/2.1=43...(13) HA ALA 43 - QD2 LEU 68 far 0 83 0 - 4.0-7.9 HA ALA 42 - QD2 LEU 68 far 0 99 0 - 7.9-11.6 HA2 GLY 39 - QD2 LEU 68 far 0 100 0 - 8.5-14.3 HA GLU 85 - QD2 LEU 68 far 0 99 0 - 9.9-13.0 Violated in 4 structures by 0.00 A. Peak 810 from c13no.peaks (1.82, 1.82, 28.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 84 + HG LEU 84 OK 100 100 - 100 Peak 812 from c13no.peaks (3.76, 1.82, 28.93 ppm; 3.51 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 84 + HG LEU 84 OK 100 100 100 100 2.4-3.7 3.7=86, 2.5/321=83...(11) HA LYS 80 + HG LEU 84 OK 33 65 63 80 1.7-4.8 2861/2.1=30, ~2860=22...(9) HA LEU 62 - HG LEU 84 far 0 87 0 - 8.3-12.0 Violated in 2 structures by 0.01 A. Peak 815 from c13no.peaks (0.74, 0.74, 25.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 84 + QD1 LEU 84 OK 100 100 - 100 Peak 816 from c13no.peaks (3.76, 0.74, 25.37 ppm; 2.95 A): 2 out of 3 assignments used, quality = 0.99: * HA LEU 84 + QD1 LEU 84 OK 97 100 100 97 1.8-2.4 318=44, 3.0/3025=41...(16) HA LYS 80 + QD1 LEU 84 OK 58 65 98 91 1.7-3.6 8127/1636=27...(16) HA LEU 62 - QD1 LEU 84 far 0 87 0 - 8.8-10.3 Violated in 0 structures by 0.00 A. Peak 819 from c13no.peaks (1.34, 1.34, 41.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 86 + HB3 LEU 86 OK 100 100 - 100 Peak 821 from c13no.peaks (4.19, 1.34, 41.68 ppm; 3.96 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 86 + HB3 LEU 86 OK 100 100 100 100 2.2-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 822 from c13no.peaks (1.81, 1.81, 27.63 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG LEU 86 + HG LEU 86 OK 100 100 - 100 HG2 ARG 123 + HG2 ARG 123 OK 77 77 - 100 HG2 ARG 103 + HG2 ARG 103 OK 36 36 - 100 Peak 823 from c13no.peaks (0.67, 0.67, 25.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 86 + QD1 LEU 86 OK 100 100 - 100 Peak 825 from c13no.peaks (4.19, 0.67, 25.37 ppm; 3.99 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 86 + QD1 LEU 86 OK 100 100 100 100 3.2-4.1 4.0=98, 827/2.1=93...(15) HA GLU 76 - QD1 LEU 86 far 0 100 0 - 10.0-13.1 Violated in 11 structures by 0.05 A. Peak 826 from c13no.peaks (0.89, 0.89, 23.10 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 86 + QD2 LEU 86 OK 100 100 - 100 QD2 LEU 122 + QD2 LEU 122 OK 54 54 - 100 Peak 827 from c13no.peaks (4.19, 0.89, 23.10 ppm; 2.87 A): 1 out of 7 assignments used, quality = 0.83: * HA LEU 86 + QD2 LEU 86 OK 83 100 85 98 2.0-3.9 339=65, 337/2.1=37...(14) HA ARG 103 - QD2 LEU 122 far 4 75 5 - 3.3-6.2 HA LEU 118 - QD2 LEU 122 far 0 78 0 - 4.4-6.0 HA PRO 98 - QD2 LEU 122 far 0 40 0 - 7.4-10.1 HA2 GLY 57 - QD2 LEU 122 far 0 62 0 - 8.6-12.4 HA GLU 67 - QD2 LEU 86 far 0 78 0 - 9.3-13.2 HA GLU 76 - QD2 LEU 86 far 0 100 0 - 9.6-14.0 Violated in 14 structures by 0.34 A. Peak 829 from c13no.peaks (0.67, 1.81, 27.63 ppm; 3.48 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 86 + HG LEU 86 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 830 from c13no.peaks (4.19, 1.81, 27.63 ppm; 3.61 A): 2 out of 7 assignments used, quality = 1.00: * HA LEU 86 + HG LEU 86 OK 100 100 100 100 2.4-3.8 827/2.1=84, 337=73...(15) HA ARG 103 + HG2 ARG 103 OK 62 62 100 100 2.1-3.7 3.9=78, 3544/1.8=75...(14) HA LEU 118 - HG2 ARG 103 far 3 65 5 - 3.1-8.9 HA2 GLY 57 - HG2 ARG 123 far 0 73 0 - 4.5-7.4 HA PRO 98 - HG2 ARG 103 far 0 32 0 - 6.7-10.5 HA LEU 118 - HG2 ARG 123 far 0 90 0 - 7.5-8.0 HA ARG 103 - HG2 ARG 123 far 0 87 0 - 9.6-12.4 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 2.2-3.0 3.0=100 HA GLU 41 - HB3 LEU 87 far 0 60 0 - 7.9-11.2 Violated in 0 structures by 0.00 A. Peak 837 from c13no.peaks (0.74, 1.69, 42.26 ppm; 3.53 A): 1 out of 6 assignments used, quality = 1.00: * QD1 LEU 87 + HB3 LEU 87 OK 100 100 100 100 1.9-3.2 3.1=100 QD1 LEU 84 - HB3 LEU 87 far 10 100 10 - 4.2-7.0 QD2 LEU 45 - HB3 LEU 87 far 0 97 0 - 5.7-10.3 QD1 LEU 65 - HB3 LEU 87 far 0 93 0 - 6.0-9.2 QD2 LEU 89 - HB3 LEU 87 far 0 100 0 - 7.0-9.3 Violated in 0 structures by 0.00 A. Peak 838 from c13no.peaks (1.69, 4.50, 57.82 ppm; 4.07 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 87 + HA LEU 87 OK 100 100 100 100 2.2-3.0 3.0=100 QB GLN 91 - HA LEU 87 lone 7 100 80 9 3.5-5.4 3218/4.0=9 HB3 MET 83 - HA LEU 87 far 0 68 0 - 7.0-9.8 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 2.6-4.3 3.7=100 HA GLU 41 - HG LEU 87 far 0 60 0 - 6.9-10.8 Violated in 0 structures by 0.00 A. Peak 842 from c13no.peaks (0.74, 0.74, 27.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 87 + QD1 LEU 87 OK 100 100 - 100 Peak 843 from c13no.peaks (4.50, 0.74, 27.63 ppm; 4.38 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 87 + QD1 LEU 87 OK 100 100 100 100 1.9-3.4 4.0=100 HA GLU 41 - QD1 LEU 87 far 0 60 0 - 6.8-10.2 Violated in 0 structures by 0.00 A. Peak 845 from c13no.peaks (1.00, 1.00, 24.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 87 + QD2 LEU 87 OK 100 100 - 100 Peak 847 from c13no.peaks (4.50, 1.00, 24.39 ppm; 3.16 A): 1 out of 2 assignments used, quality = 0.97: * HA LEU 87 + QD2 LEU 87 OK 97 100 98 99 1.8-3.7 349=50, 348/2.1=48...(15) HA GLU 41 - QD2 LEU 87 far 0 60 0 - 5.9-9.5 Violated in 14 structures by 0.30 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 9 assignments used, quality = 1.00: * HA LEU 89 + HB3 LEU 89 OK 100 100 100 100 2.2-3.0 3.0=100 HA ALA 115 - HB3 LEU 89 far 0 100 0 - 5.3-9.0 HA GLN 82 - HB3 LEU 89 far 0 89 0 - 7.2-11.2 HA ALA 116 - HB3 LEU 89 far 0 97 0 - 7.6-10.8 QA GLY 106 - HB3 LEU 89 far 0 90 0 - 9.1-13.0 HA LEU 65 - HB3 LEU 89 far 0 87 0 - 9.3-11.4 HA GLN 59 - HB3 LEU 89 far 0 83 0 - 9.7-13.3 Violated in 0 structures by 0.00 A. Peak 853 from c13no.peaks (0.81, 1.33, 42.58 ppm; 3.68 A): 3 out of 6 assignments used, quality = 1.00: * QD1 LEU 89 + HB3 LEU 89 OK 100 100 100 100 2.0-3.2 3.1=100 QD2 LEU 93 + HB3 LEU 89 OK 33 87 65 58 1.9-7.1 1147/1146=19, 369/1.8=17...(7) HG LEU 73 +?HB3 LEU 73 OK 21 31 100 67 2.4-3.0 2.1/1781=56, 1935/191=23 HG LEU 73 - HB3 LEU 89 far 0 73 0 - 9.0-14.0 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 10 assignments used, quality = 0.98: * HA LEU 89 + QD2 LEU 89 OK 98 100 100 98 1.8-3.1 365=71, 3.0/3184=45...(10) HA ALA 115 - QD2 LEU 89 far 0 100 0 - 3.9-5.3 HA ALA 116 - QD2 LEU 89 far 0 97 0 - 5.6-8.1 HA GLN 82 - QD2 LEU 89 far 0 89 0 - 6.6-9.8 QD PRO 38 - QD2 LEU 45 far 0 96 0 - 6.9-11.2 QA GLY 106 - QD2 LEU 89 far 0 90 0 - 6.9-9.4 HA GLN 59 - QD2 LEU 89 far 0 83 0 - 7.5-11.0 HA LEU 65 - QD2 LEU 89 far 0 87 0 - 7.9-10.2 HA LEU 65 - QD2 LEU 45 far 0 83 0 - 9.6-10.9 QA GLY 106 - QD2 LEU 345 far 0 87 0 - 9.9-17.2 Violated in 4 structures by 0.06 A. Peak 857 from c13no.peaks (0.81, 0.81, 26.01 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 89 + QD1 LEU 89 OK 100 100 - 100 QD1 LEU 45 + QD1 LEU 45 OK 60 60 - 100 Peak 859 from c13no.peaks (3.94, 0.81, 26.01 ppm; 3.63 A): 1 out of 9 assignments used, quality = 1.00: * HA LEU 89 + QD1 LEU 89 OK 100 100 100 100 1.8-4.0 856/2.1=84, 3.9=79...(8) HA GLN 82 - QD1 LEU 89 far 0 89 0 - 4.6-8.7 HA ALA 115 - QD1 LEU 89 far 0 100 0 - 4.6-7.4 QD PRO 38 - QD1 LEU 45 far 0 58 0 - 4.8-10.3 HA ALA 116 - QD1 LEU 89 far 0 97 0 - 6.6-9.6 HA LEU 65 - QD1 LEU 89 far 0 87 0 - 6.9-11.0 QA GLY 106 - QD1 LEU 89 far 0 90 0 - 8.1-11.3 HA GLN 59 - QD1 LEU 89 far 0 83 0 - 8.1-12.1 QA GLY 106 - QD1 LEU 345 far 0 50 0 - 9.4-16.8 Violated in 8 structures by 0.09 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 2.9-4.2 4.3=100 HA ALA 115 - HG LEU 89 far 0 100 0 - 6.2-8.0 HA GLN 82 - HG LEU 89 far 0 89 0 - 6.9-11.9 HA ALA 116 - HG LEU 89 far 0 97 0 - 8.6-10.6 QA GLY 106 - HG LEU 89 far 0 90 0 - 9.2-12.4 HA LEU 65 - HG LEU 89 far 0 87 0 - 9.4-12.2 Violated in 0 structures by 0.00 A. Peak 866 from c13no.peaks (1.33, 3.94, 59.00 ppm; 3.81 A): 1 out of 7 assignments used, quality = 1.00: * HB3 LEU 89 + HA LEU 89 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LEU 86 - HA GLN 82 poor 11 81 28 50 2.4-7.4 1096/381=31, 1088/385=27 HB3 LEU 65 - HA LEU 89 far 0 90 0 - 5.2-7.0 HB3 LEU 62 - HA LEU 89 far 0 85 0 - 5.4-7.8 HB3 LEU 89 - HA GLN 82 far 0 83 0 - 7.2-11.2 HB3 LEU 86 - HA LEU 89 far 0 100 0 - 8.3-9.4 Violated in 0 structures by 0.00 A. Peak 869 from c13no.peaks (1.37, 1.37, 41.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 93 + HB3 LEU 93 OK 100 100 - 100 Peak 871 from c13no.peaks (3.75, 1.37, 41.68 ppm; 3.66 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 93 + HB3 LEU 93 OK 100 100 100 100 2.2-3.0 2.9=100 HA2 GLY 94 + HB3 LEU 93 OK 23 100 25 94 4.2-5.9 2.9/1178=51, ~1176=36...(9) HA LEU 62 - HB3 LEU 93 far 0 60 0 - 8.7-11.5 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 2.4-3.6 389=100, 881/2.1=85...(17) HA2 GLY 94 - HG LEU 93 far 5 100 5 - 4.6-7.2 HA LEU 84 - QG PRO 75 far 0 92 0 - 5.1-7.4 HA LEU 62 - HG LEU 93 far 0 60 0 - 7.8-11.9 HA LEU 62 - QG PRO 75 far 0 55 0 - 9.6-13.4 Violated in 0 structures by 0.00 A. Peak 875 from c13no.peaks (1.37, 3.75, 57.75 ppm; 3.79 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LEU 93 + HA LEU 93 OK 100 100 100 100 2.2-3.0 2.9=100 HG LEU 62 - HA LEU 93 far 0 73 0 - 6.7-9.8 HB3 LEU 65 - HA LEU 93 far 0 83 0 - 8.7-10.6 Violated in 0 structures by 0.00 A. Peak 876 from c13no.peaks (0.93, 0.93, 26.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 93 + QD1 LEU 93 OK 100 100 - 100 Peak 877 from c13no.peaks (3.75, 0.93, 26.01 ppm; 3.93 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 93 + QD1 LEU 93 OK 100 100 100 100 1.9-4.0 4.0=97, 881/2.1=86...(17) HA2 GLY 94 - QD1 LEU 93 far 2 100 3 - 4.8-6.2 HA LEU 62 - QD1 LEU 93 far 0 60 0 - 8.2-10.5 HA LEU 84 - QD1 LEU 93 far 0 97 0 - 9.3-12.3 Violated in 1 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 4 assignments used, quality = 1.00: * HA LEU 93 + QD2 LEU 93 OK 100 100 100 100 1.9-2.9 391=97, 389/2.1=50...(21) HA2 GLY 94 - QD2 LEU 93 far 0 100 0 - 5.1-6.5 HA LEU 62 - QD2 LEU 93 far 0 60 0 - 6.0-9.5 HA LEU 84 - QD2 LEU 93 far 0 97 0 - 8.5-13.3 Violated in 0 structures by 0.00 A. Peak 886 from c13no.peaks (4.19, 0.93, 26.66 ppm; 3.62 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 118 + QD1 LEU 118 OK 100 100 100 100 3.9-4.1 887/2.1=88, 3.8=84...(13) HA ARG 103 - QD1 LEU 118 far 5 97 5 - 4.4-6.5 Violated in 20 structures by 0.36 A. Peak 887 from c13no.peaks (4.19, 0.91, 23.43 ppm; 2.75 A): 1 out of 2 assignments used, quality = 0.95: * HA LEU 118 + QD2 LEU 118 OK 95 100 98 97 2.3-2.9 530=78, 886/2.1=39...(11) HA ARG 103 - QD2 LEU 118 far 0 97 0 - 5.4-7.9 Violated in 3 structures by 0.08 A. Peak 888 from c13no.peaks (4.19, 1.93, 26.98 ppm; 3.94 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 118 + HG LEU 118 OK 100 100 100 100 3.5-3.6 887/2.1=94, 4.3=79...(9) HA ARG 103 - HG LEU 118 far 0 97 0 - 6.8-9.4 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 2.1-3.2 3.1=100 QB ALA 102 - QD2 LEU 118 far 0 83 0 - 6.9-9.4 Violated in 0 structures by 0.00 A. Peak 891 from c13no.peaks (1.57, 1.57, 42.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 122 + HB3 LEU 122 OK 100 100 - 100 Peak 893 from c13no.peaks (4.31, 1.57, 42.42 ppm; 3.40 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 122 + HB3 LEU 122 OK 100 100 100 100 2.3-2.6 3.0=100 HA ARG 123 - HB3 LEU 122 poor 18 90 20 - 4.1-4.9 Violated in 0 structures by 0.00 A. Peak 895 from c13no.peaks (1.93, 1.93, 26.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 122 + HG LEU 122 OK 100 100 - 100 Peak 897 from c13no.peaks (4.31, 1.93, 26.66 ppm; 4.00 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 122 + HG LEU 122 OK 100 100 100 100 2.7-3.7 563=100, 934/2.1=95...(18) HA ARG 123 - HG LEU 122 poor 18 90 20 - 3.7-6.5 HA GLN 107 - HG LEU 122 far 0 89 0 - 8.7-12.0 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 2 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 - 7.6-11.2 Violated in 0 structures by 0.00 A. Peak 903 from c13no.peaks (4.07, 0.92, 41.54 ppm; 4.62 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 96 + HB3 LEU 96 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 PRO 58 - HB3 LEU 96 far 0 71 0 - 6.4-9.9 HA GLU 90 - HB3 LEU 96 far 0 60 0 - 7.9-10.4 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 2.1-2.6 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 1 assignment used, quality = 1.00: * QD2 LEU 96 + HB3 LEU 96 OK 100 100 100 100 1.9-3.2 3.1=100 Violated in 0 structures by 0.00 A. Peak 909 from c13no.peaks (1.87, 0.92, 41.54 ppm; 4.37 A): 1 out of 4 assignments used, quality = 1.00: * HG LEU 96 + HB3 LEU 96 OK 100 100 100 100 2.4-3.0 3.0=100 QB ALA 61 - HB3 LEU 96 far 0 85 0 - 5.3-8.1 HB2 LEU 122 - HB3 LEU 96 far 0 68 0 - 6.8-11.0 HB3 PRO 109 - HB3 LEU 96 far 0 96 0 - 9.6-11.6 Violated in 0 structures by 0.00 A. Peak 910 from c13no.peaks (-0.07, 1.54, 41.54 ppm; 4.25 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 96 + HB2 LEU 96 OK 100 100 100 100 2.2-3.2 3.1=100 Violated in 0 structures by 0.00 A. Peak 911 from c13no.peaks (0.54, 1.54, 41.54 ppm; 3.90 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 96 + HB2 LEU 96 OK 100 100 100 100 1.9-2.5 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 2.5-3.0 3.0=100 HD2 PRO 58 - HB2 LEU 96 far 0 71 0 - 7.7-10.1 HA GLU 90 - HB2 LEU 96 far 0 60 0 - 7.9-10.9 Violated in 0 structures by 0.00 A. Peak 915 from c13no.peaks (0.54, 4.07, 53.19 ppm; 4.95 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 96 + HA LEU 96 OK 100 100 100 100 3.7-3.9 3.7=100 Violated in 0 structures by 0.00 A. Peak 917 from c13no.peaks (0.54, 4.07, 53.19 ppm; 4.95 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 96 + HA LEU 96 OK 100 100 100 100 3.7-3.9 3.7=100 Violated in 0 structures by 0.00 A. Peak 918 from c13no.peaks (0.92, 4.07, 53.19 ppm; 4.16 A): 1 out of 6 assignments used, quality = 1.00: * HB3 LEU 96 + HA LEU 96 OK 100 100 100 100 2.2-3.0 3.0=100 QG2 ILE 100 - HA LEU 96 far 4 83 5 - 4.3-6.2 QD1 LEU 93 - HA LEU 96 far 0 92 0 - 5.6-8.2 QD2 LEU 118 - HA LEU 96 far 0 100 0 - 7.5-11.2 QD1 LEU 118 - HA LEU 96 far 0 96 0 - 8.4-9.4 QG1 VAL 88 - HA LEU 96 far 0 95 0 - 9.4-10.4 Violated in 0 structures by 0.00 A. Peak 919 from c13no.peaks (1.87, 4.07, 53.19 ppm; 4.58 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 96 + HA LEU 96 OK 100 100 100 100 2.8-2.9 3.7=100 QB ALA 61 - HA LEU 96 far 0 85 0 - 5.5-6.4 HB2 LEU 122 - HA LEU 96 far 0 68 0 - 8.8-11.2 Violated in 0 structures by 0.00 A. Peak 920 from c13no.peaks (1.54, 4.07, 53.19 ppm; 4.36 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LEU 96 + HA LEU 96 OK 100 100 100 100 2.5-3.0 3.0=100 HB3 LEU 122 - HA LEU 96 far 0 71 0 - 9.4-11.2 Violated in 0 structures by 0.00 A. Peak 921 from c13no.peaks (4.07, 4.07, 53.19 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 96 + HA LEU 96 OK 100 100 - 100 Peak 923 from c13no.peaks (1.87, 1.87, 25.04 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 96 + HG LEU 96 OK 100 100 - 100 Peak 924 from c13no.peaks (4.07, 1.87, 25.04 ppm; 4.80 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 96 + HG LEU 96 OK 100 100 100 100 2.8-2.9 3.7=100 HD2 PRO 58 - HG LEU 96 far 0 71 0 - 7.5-8.4 HA GLU 90 - HG LEU 96 far 0 60 0 - 7.9-11.2 Violated in 0 structures by 0.00 A. Peak 926 from c13no.peaks (0.54, 0.54, 26.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 96 + QD1 LEU 96 OK 100 100 - 100 Peak 927 from c13no.peaks (4.07, 0.54, 26.34 ppm; 4.22 A): 1 out of 5 assignments used, quality = 1.00: * HA LEU 96 + QD1 LEU 96 OK 100 100 100 100 3.7-3.9 3.7=100 HD2 PRO 58 - QD1 LEU 96 far 0 71 0 - 6.1-7.0 HA GLU 90 - QD1 LEU 96 far 0 60 0 - 6.4-8.2 HA GLU 114 - QD1 LEU 96 far 0 81 0 - 8.5-9.7 HA GLU 85 - QD1 LEU 96 far 0 99 0 - 9.1-11.4 Violated in 0 structures by 0.00 A. Peak 929 from c13no.peaks (-0.07, -0.07, 21.49 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 96 + QD2 LEU 96 OK 100 100 - 100 Peak 931 from c13no.peaks (4.07, -0.07, 21.49 ppm; 3.33 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 96 + QD2 LEU 96 OK 100 100 100 100 1.7-2.3 3.7=74, 2.9/1189=44...(16) HD2 PRO 58 - QD2 LEU 96 far 0 71 0 - 4.6-5.6 HA GLU 90 - QD2 LEU 96 far 0 60 0 - 8.5-9.6 HA GLU 114 - QD2 LEU 96 far 0 81 0 - 9.2-10.6 Violated in 1 structures by 0.00 A. Peak 932 from c13no.peaks (-0.07, 1.87, 25.04 ppm; 3.74 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 96 + HG LEU 96 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 933 from c13no.peaks (4.31, 0.87, 26.66 ppm; 3.46 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 122 + QD1 LEU 122 OK 100 100 100 100 3.6-4.1 934/2.1=83, 563/2.1=72...(19) HA ARG 123 - QD1 LEU 122 far 0 90 0 - 4.9-5.9 HA GLN 107 - QD1 LEU 122 far 0 89 0 - 6.2-8.9 HA ARG 108 - QD1 LEU 122 far 0 100 0 - 7.7-10.7 Violated in 20 structures by 0.40 A. Peak 934 from c13no.peaks (4.31, 0.87, 23.10 ppm; 2.75 A): 1 out of 7 assignments used, quality = 1.00: * HA LEU 122 + QD2 LEU 122 OK 100 100 100 100 1.9-3.5 565=91, 563/2.1=48...(19) HA ARG 123 - QD2 LEU 122 poor 18 90 20 - 2.4-6.0 HA3 GLY 110 - QD2 LEU 86 far 0 38 0 - 6.0-9.8 HB2 SER 111 - QD2 LEU 86 far 0 78 0 - 7.0-11.3 HA GLN 107 - QD2 LEU 122 far 0 89 0 - 7.0-10.6 HA ARG 108 - QD2 LEU 122 far 0 100 0 - 9.7-12.0 HA ARG 108 - QD2 LEU 86 far 0 77 0 - 10.0-13.0 Violated in 1 structures by 0.04 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 1 assignment used, quality = 1.00: * HA3 GLY 94 + HA2 GLY 94 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 944 from c13no.peaks (3.76, 3.79, 46.54 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: * HA2 GLY 94 + HA3 GLY 94 OK 100 100 100 100 1.8-1.8 1.8=100 HA LEU 93 - HA3 GLY 94 far 0 100 0 - 4.7-4.9 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 3 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 60 - HA3 GLY 57 far 0 92 0 - 6.4-7.8 HA GLU 53 - HA3 GLY 57 far 0 71 0 - 6.6-8.2 Violated in 0 structures by 0.00 A. Peak 950 from c13no.peaks (4.42, 4.21, 45.43 ppm; 3.23 A): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 57 + HA2 GLY 57 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 951 from c13no.peaks (4.21, 4.21, 45.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 57 + HA2 GLY 57 OK 100 100 - 100 Peak 953 from c13no.peaks (4.21, 4.21, 46.72 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 39 + HA3 GLY 39 OK 100 100 - 100 Peak 954 from c13no.peaks (4.06, 4.21, 46.72 ppm; 2.80 A): 1 out of 4 assignments used, quality = 1.00: * HA2 GLY 39 + HA3 GLY 39 OK 100 100 100 100 1.8-1.8 1.8=100 HA ALA 42 - HA3 GLY 39 far 0 100 0 - 5.9-7.8 HA ALA 43 - HA3 GLY 39 far 0 92 0 - 6.8-9.1 HA LEU 68 - HA3 GLY 39 far 0 100 0 - 9.4-14.6 Violated in 0 structures by 0.00 A. Peak 955 from c13no.peaks (4.21, 4.06, 46.72 ppm; 2.83 A): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 39 + HA2 GLY 39 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 956 from c13no.peaks (4.06, 4.06, 46.72 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 39 + HA2 GLY 39 OK 100 100 - 100 Peak 959 from c13no.peaks (3.98, 3.98, 46.40 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QA GLY 121 + QA GLY 121 OK 100 100 - 100 QA GLY 106 + QA GLY 106 OK 43 43 - 100 Peak 962 from c13no.peaks (3.85, 3.85, 50.93 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HD2 PRO 40 + HD2 PRO 40 OK 100 100 - 100 HD3 PRO 98 + HD3 PRO 98 OK 93 93 - 100 HD2 PRO 126 + HD2 PRO 126 OK 50 50 - 100 Peak 963 from c13no.peaks (2.27, 2.27, 27.95 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 PRO 40 + HG2 PRO 40 OK 100 100 - 100 HG2 PRO 58 + HG2 PRO 58 OK 98 98 - 100 Peak 966 from c13no.peaks (2.11, 4.69, 65.94 ppm; 5.50 A): 1 out of 2 assignments used, quality = 1.00: * HG3 PRO 40 + HA PRO 40 OK 100 100 100 100 3.9-4.0 3.8=100 QB GLU 67 - HA PRO 40 far 0 97 0 - 9.0-13.5 Violated in 0 structures by 0.00 A. Peak 971 from c13no.peaks (3.70, 3.70, 50.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 40 + HD3 PRO 40 OK 100 100 - 100 Peak 974 from c13no.peaks (2.11, 2.11, 27.95 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 PRO 40 + HG3 PRO 40 OK 100 100 - 100 HG3 PRO 98 + HG3 PRO 98 OK 64 64 - 100 Peak 978 from c13no.peaks (4.09, 4.61, 66.09 ppm; 5.50 A): 2 out of 5 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 92 97 98 97 5.6-6.3 41/42=88, 2068/46=75 HA LEU 96 - HA PRO 58 far 2 71 3 - 6.3-7.4 HA ALA 63 - HA PRO 58 far 0 97 0 - 8.0-8.9 HA GLN 64 - HA PRO 58 far 0 60 0 - 10.0-10.7 Violated in 0 structures by 0.00 A. Peak 979 from c13no.peaks (3.81, 4.61, 66.09 ppm; 4.35 A): 1 out of 4 assignments used, quality = 1.00: * HD3 PRO 58 + HA PRO 58 OK 100 100 100 100 4.1-4.1 3.6=100 HA GLU 54 - HA PRO 58 far 0 90 0 - 5.6-7.2 HD2 PRO 97 - HA PRO 58 far 0 100 0 - 7.0-8.1 HA GLU 113 - HA PRO 58 far 0 89 0 - 7.6-8.5 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 9 assignments used, quality = 1.00: * HD3 PRO 58 + HG3 PRO 58 OK 100 100 100 100 2.3-2.3 2.3=100 HD3 PRO 98 + HG2 PRO 98 OK 50 50 100 100 2.3-3.0 2.3=100 QA GLY 128 - HG2 PRO 98 far 0 45 0 - 4.7-21.0 HA GLU 113 - HG3 PRO 58 far 0 89 0 - 6.6-8.2 HA GLU 54 - HG3 PRO 58 far 0 90 0 - 6.8-8.4 HD2 PRO 97 - HG2 PRO 98 far 0 68 0 - 7.3-7.8 HA VAL 104 - HG3 PRO 58 far 0 87 0 - 8.1-12.1 HD2 PRO 97 - HG3 PRO 58 far 0 100 0 - 8.4-11.0 HA GLU 54 - HG2 PRO 98 far 0 56 0 - 9.2-13.0 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 6 assignments used, quality = 1.00: * HD2 PRO 58 + HG3 PRO 58 OK 100 100 100 100 2.3-3.0 2.3=100 HA LEU 96 - HG3 PRO 58 far 0 71 0 - 8.3-10.6 HA LEU 96 - HG2 PRO 98 far 0 41 0 - 8.6-8.9 HA GLU 114 - HG3 PRO 58 far 0 100 0 - 8.6-9.6 HA ALA 63 - HG3 PRO 58 far 0 97 0 - 9.2-10.0 HA TYR 52 - HG3 PRO 58 far 0 97 0 - 9.3-9.8 Violated in 0 structures by 0.00 A. Peak 986 from c13no.peaks (4.61, 2.19, 27.95 ppm; 4.29 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 58 + HG3 PRO 58 OK 100 100 100 100 3.9-3.9 3.8=100 HA GLU 125 - HG2 PRO 98 far 0 48 0 - 9.2-18.7 Violated in 0 structures by 0.00 A. Peak 989 from c13no.peaks (4.09, 4.09, 50.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 58 + HD2 PRO 58 OK 100 100 - 100 Peak 990 from c13no.peaks (3.81, 3.81, 50.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 58 + HD3 PRO 58 OK 100 100 - 100 Peak 993 from c13no.peaks (2.19, 2.19, 27.95 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 PRO 58 + HG3 PRO 58 OK 100 100 - 100 HG2 PRO 98 + HG2 PRO 98 OK 65 65 - 100 Peak 995 from c13no.peaks (2.26, 4.09, 50.28 ppm; 3.71 A): 2 out of 4 assignments used, quality = 1.00: * HG2 PRO 58 + HD2 PRO 58 OK 100 100 100 100 2.3-2.3 2.3=100 HB VAL 119 + HD2 PRO 58 OK 44 98 45 99 3.8-5.1 2.1/1760=59, 231/48=46...(12) QG GLU 54 - HD2 PRO 58 far 0 100 0 - 5.0-7.6 HG2 PRO 97 - HD2 PRO 58 far 0 76 0 - 7.3-8.8 Violated in 0 structures by 0.00 A. Peak 996 from c13no.peaks (2.19, 4.09, 50.28 ppm; 3.83 A): 1 out of 1 assignment used, quality = 1.00: * HG3 PRO 58 + HD2 PRO 58 OK 100 100 100 100 2.3-3.0 2.3=100 Violated in 0 structures by 0.00 A. Peak 997 from c13no.peaks (2.26, 2.26, 27.95 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 PRO 58 + HG2 PRO 58 OK 100 100 - 100 HG2 PRO 40 + HG2 PRO 40 OK 98 98 - 100 Peak 999 from c13no.peaks (4.00, 4.35, 64.12 ppm; 4.54 A): 1 out of 4 assignments used, quality = 1.00: * HD2 PRO 75 + HA PRO 75 OK 100 100 100 100 3.6-4.1 3.6=100 HB3 SER 79 - HA PRO 75 far 2 100 3 - 4.1-7.2 HA GLN 71 - HA PRO 75 far 0 81 0 - 8.8-10.6 HB3 SER 111 - HA PRO 75 far 0 99 0 - 9.9-15.6 Violated in 0 structures by 0.00 A. Peak 1000 from c13no.peaks (3.18, 4.35, 64.12 ppm; 5.22 A): 1 out of 3 assignments used, quality = 1.00: * HD3 PRO 75 + HA PRO 75 OK 100 100 100 100 3.6-3.6 3.6=100 HD3 ARG 70 - HA PRO 75 far 14 93 15 - 5.6-9.2 QD ARG 74 - HA PRO 75 far 4 89 5 - 4.7-7.2 Violated in 0 structures by 0.00 A. Peak 1001 from c13no.peaks (4.00, 4.00, 51.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 75 + HD2 PRO 75 OK 100 100 - 100 Peak 1002 from c13no.peaks (3.18, 3.18, 51.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 75 + HD3 PRO 75 OK 100 100 - 100 Peak 1005 from c13no.peaks (4.35, 3.18, 51.25 ppm; 3.86 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 75 + HD3 PRO 75 OK 100 100 100 100 3.6-3.6 3.6=100 Violated in 1 structures by 0.01 A. Peak 1006 from c13no.peaks (4.35, 4.00, 51.25 ppm; 3.74 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 75 + HD2 PRO 75 OK 100 100 100 100 3.6-4.1 3.6=100 Violated in 19 structures by 0.34 A. Peak 1009 from c13no.peaks (2.09, 3.18, 51.25 ppm; 4.34 A): 1 out of 2 assignments used, quality = 1.00: * QB PRO 75 + HD3 PRO 75 OK 100 100 100 100 2.9-2.9 2.9=100 HG3 PRO 40 - HD3 PRO 75 far 0 78 0 - 9.4-12.5 Violated in 0 structures by 0.00 A. Peak 1010 from c13no.peaks (1.99, 3.18, 51.25 ppm; 3.80 A): 2 out of 5 assignments used, quality = 1.00: * QG PRO 75 + HD3 PRO 75 OK 100 100 100 100 2.2-2.2 2.2=100 QB ARG 70 + HD3 PRO 75 OK 96 99 98 100 2.2-4.7 2.5/2688=57...(17) QB GLU 76 - HD3 PRO 75 far 2 100 3 - 4.6-6.2 HB2 GLU 81 - HD3 PRO 75 far 0 65 0 - 4.9-11.3 QB GLN 82 - HD3 PRO 75 far 0 96 0 - 7.1-9.8 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 6 assignments used, quality = 1.00: * HG3 PRO 109 + HA PRO 109 OK 100 100 100 100 3.9-4.0 3.8=100 HB2 ARG 108 - HA PRO 109 lone 5 92 33 15 4.9-6.2 3668/3.6=11, 1256/560=5 HG LEU 89 - HA PRO 109 far 0 89 0 - 5.8-8.3 QD LYS 80 - HA PRO 109 far 0 99 0 - 8.7-18.1 HG3 ARG 103 - HA PRO 109 far 0 100 0 - 9.6-13.9 QB LEU 84 - HA PRO 109 far 0 99 0 - 9.7-13.2 Violated in 0 structures by 0.00 A. Peak 1018 from c13no.peaks (1.89, 4.46, 62.99 ppm; 3.65 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PRO 109 + HA PRO 109 OK 100 100 100 100 2.7-2.7 2.3=100 HB3 PRO 112 - HA PRO 109 far 0 78 0 - 9.4-9.9 Violated in 0 structures by 0.00 A. Peak 1019 from c13no.peaks (3.66, 3.66, 50.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 109 + HD2 PRO 109 OK 100 100 - 100 Peak 1020 from c13no.peaks (3.60, 3.60, 50.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 109 + HD3 PRO 109 OK 100 100 - 100 Peak 1025 from c13no.peaks (1.89, 1.89, 32.18 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PRO 109 + HB3 PRO 109 OK 100 100 - 100 Peak 1027 from c13no.peaks (2.10, 2.10, 28.28 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 PRO 109 + HG2 PRO 109 OK 100 100 - 100 HG3 PRO 97 + HG3 PRO 97 OK 98 98 - 100 HG3 PRO 98 + HG3 PRO 98 OK 98 98 - 100 Peak 1029 from c13no.peaks (1.75, 1.75, 28.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 PRO 109 + HG3 PRO 109 OK 100 100 - 100 Peak 1031 from c13no.peaks (4.13, 4.13, 51.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 112 + HD2 PRO 112 OK 100 100 - 100 Peak 1032 from c13no.peaks (3.81, 3.81, 51.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 112 + HD3 PRO 112 OK 100 100 - 100 Peak 1035 from c13no.peaks (3.81, 3.98, 66.42 ppm; 4.16 A): 2 out of 8 assignments used, quality = 1.00: * HD3 PRO 112 + HA PRO 112 OK 100 100 100 100 3.6-3.6 3.6=100 HA GLU 113 + HA PRO 112 OK 94 99 100 95 4.7-4.8 567/3804=45...(8) HA LEU 62 - HA PRO 112 far 7 71 10 - 5.0-6.2 HA GLU 81 - HA PRO 112 far 0 65 0 - 5.7-9.8 HA ARG 66 - HA PRO 112 far 0 99 0 - 6.5-8.8 HA2 GLY 110 - HA PRO 112 far 0 95 0 - 7.9-8.2 HA VAL 104 - HA PRO 112 far 0 98 0 - 9.1-10.4 HA LYS 80 - HA PRO 112 far 0 90 0 - 9.7-13.5 Violated in 0 structures by 0.00 A. Peak 1036 from c13no.peaks (4.13, 3.98, 66.42 ppm; 4.28 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 112 + HA PRO 112 OK 100 100 100 100 4.1-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 1037 from c13no.peaks (1.91, 3.98, 66.42 ppm; 3.75 A): 1 out of 6 assignments used, quality = 1.00: * HB3 PRO 112 + HA PRO 112 OK 100 100 100 100 2.3-2.3 2.3=100 HB3 PRO 109 - HA PRO 112 far 0 78 0 - 4.7-5.4 HB3 GLU 113 - HA PRO 112 far 0 97 0 - 6.5-6.6 QB ALA 61 - HA PRO 112 far 0 92 0 - 6.6-7.7 HG LEU 118 - HA PRO 112 far 0 68 0 - 6.7-7.6 HB2 LEU 93 - HA PRO 112 far 0 78 0 - 7.5-10.7 Violated in 0 structures by 0.00 A. Peak 1038 from c13no.peaks (1.82, 3.98, 66.42 ppm; 4.01 A): 1 out of 4 assignments used, quality = 1.00: * HG3 PRO 112 + HA PRO 112 OK 100 100 100 100 3.9-3.9 3.8=100 HG2 GLN 91 - HA PRO 112 far 0 90 0 - 7.1-10.0 HG LEU 84 - HA PRO 112 far 0 100 0 - 8.6-11.7 HG LEU 87 - HA PRO 112 far 0 95 0 - 9.8-11.9 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 8 assignments used, quality = 1.00: * HB2 PRO 112 + HB3 PRO 112 OK 100 100 100 100 1.8-1.8 1.8=100 QB GLU 85 - HB3 PRO 112 far 0 71 0 - 4.5-7.1 QB GLU 114 - HB3 PRO 112 far 0 90 0 - 6.9-7.7 HB3 PRO 58 - HB3 PRO 112 far 0 76 0 - 7.1-9.0 HG2 PRO 109 - HB3 PRO 112 far 0 99 0 - 7.3-8.5 QB GLU 67 - HB3 PRO 112 far 0 73 0 - 7.8-9.6 QB GLN 59 - HB3 PRO 112 far 0 96 0 - 8.2-9.7 QB PRO 75 - HB3 PRO 112 far 0 98 0 - 8.5-12.3 Violated in 0 structures by 0.00 A. Peak 1042 from c13no.peaks (3.98, 1.91, 32.80 ppm; 3.94 A): 1 out of 6 assignments used, quality = 1.00: * HA PRO 112 + HB3 PRO 112 OK 100 100 100 100 2.3-2.3 2.3=100 HB3 SER 111 - HB3 PRO 112 far 0 93 0 - 5.2-6.9 HA PHE 92 - HB3 PRO 112 far 0 95 0 - 5.6-7.3 HA GLN 59 - HB3 PRO 112 far 0 73 0 - 6.8-8.2 HA GLN 91 - HB3 PRO 112 far 0 97 0 - 7.6-9.9 HA GLN 82 - HB3 PRO 112 far 0 65 0 - 8.1-12.0 Violated in 0 structures by 0.00 A. Peak 1045 from c13no.peaks (2.54, 2.54, 28.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 PRO 112 + HG2 PRO 112 OK 100 100 - 100 Peak 1049 from c13no.peaks (3.98, 2.54, 28.60 ppm; 4.09 A): 2 out of 8 assignments used, quality = 1.00: * HA PRO 112 + HG2 PRO 112 OK 100 100 100 100 4.0-4.0 3.8=100 HB3 SER 111 + HG2 PRO 112 OK 51 93 55 100 4.5-6.4 3733/2.3=67, ~3734=48...(14) HA GLN 82 - HG2 PRO 112 far 0 65 0 - 6.5-10.9 HA PHE 92 - HG2 PRO 112 far 0 95 0 - 7.7-9.5 HA GLN 59 - HG2 PRO 112 far 0 73 0 - 7.9-9.3 HB3 SER 79 - HG2 PRO 112 far 0 89 0 - 8.9-13.3 HD2 PRO 75 - HG2 PRO 112 far 0 83 0 - 8.9-12.3 HA GLN 91 - HG2 PRO 112 far 0 97 0 - 9.1-11.5 Violated in 0 structures by 0.00 A. Peak 1050 from c13no.peaks (2.54, 1.82, 28.60 ppm; 3.43 A): 1 out of 2 assignments used, quality = 1.00: * HG2 PRO 112 + HG3 PRO 112 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 CYS 69 - HG3 PRO 112 far 0 63 0 - 8.0-10.7 Violated in 0 structures by 0.00 A. Peak 1051 from c13no.peaks (1.82, 1.82, 28.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 PRO 112 + HG3 PRO 112 OK 100 100 - 100 Peak 1052 from c13no.peaks (3.98, 1.82, 28.60 ppm; 3.83 A): 2 out of 7 assignments used, quality = 1.00: * HA PRO 112 + HG3 PRO 112 OK 100 100 100 100 3.9-3.9 3.8=98, 3743/3777=42...(8) HB3 SER 111 + HG3 PRO 112 OK 51 93 55 100 3.6-5.7 3733/2.3=59, ~3734=42...(14) HA GLN 82 - HG3 PRO 112 far 0 65 0 - 6.4-11.8 HA GLN 59 - HG3 PRO 112 far 0 73 0 - 7.0-8.5 HA PHE 92 - HG3 PRO 112 far 0 95 0 - 8.5-10.2 HB3 SER 79 - HG3 PRO 112 far 0 89 0 - 8.6-13.8 HD2 PRO 75 - HG3 PRO 112 far 0 83 0 - 9.4-13.4 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 4 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 - 6.7-16.1 QB ARG 123 - HA PRO 126 far 0 99 0 - 6.8-10.5 HB3 PRO 98 - HA PRO 126 far 0 99 0 - 7.6-21.4 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 3 assignments used, quality = 1.00: * QG PRO 126 + HA PRO 126 OK 100 100 100 100 3.5-3.5 3.5=100 QB GLU 99 - HA PRO 126 far 4 78 5 - 3.9-13.9 HB2 GLU 125 - HA PRO 126 lone 2 98 25 10 4.7-6.2 ~1453=9 Violated in 0 structures by 0.00 A. Peak 1061 from c13no.peaks (2.31, 1.98, 32.16 ppm; 2.40 A): 1 out of 6 assignments used, quality = 1.00: * HB2 PRO 126 + HB3 PRO 126 OK 100 100 100 100 1.8-1.8 1.8=100 QG GLU 99 - HB3 PRO 126 far 2 68 3 - 3.1-16.0 QB GLN 107 - HB2 PRO 109 far 0 90 0 - 4.2-5.1 QG GLU 125 - HB3 PRO 126 far 0 99 0 - 4.8-6.8 HG2 PRO 97 - HB3 PRO 126 far 0 63 0 - 8.4-19.2 HB VAL 88 - HB2 PRO 109 far 0 93 0 - 9.3-11.3 Violated in 0 structures by 0.00 A. Peak 1062 from c13no.peaks (1.98, 1.98, 32.16 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 PRO 126 + HB3 PRO 126 OK 100 100 - 100 HB2 PRO 109 + HB2 PRO 109 OK 95 95 - 100 Peak 1064 from c13no.peaks (2.07, 2.07, 27.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG PRO 126 + QG PRO 126 OK 100 100 - 100 Peak 1066 from c13no.peaks (3.82, 2.07, 27.63 ppm; 3.23 A): 1 out of 3 assignments used, quality = 1.00: * HD2 PRO 126 + QG PRO 126 OK 100 100 100 100 2.2-2.2 2.2=100 QA GLY 128 - QG PRO 126 far 5 90 5 - 4.0-7.3 HA GLU 54 - QG PRO 126 far 0 98 0 - 9.7-16.3 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 9 assignments used, quality = 1.00: * HB2 PRO 38 + HB3 PRO 38 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 PRO 40 - HB3 PRO 38 far 0 100 0 - 3.6-9.3 HG3 GLU 85 - HB2 PRO 112 far 0 83 0 - 4.6-9.3 HB2 LEU 89 - HB2 PRO 112 far 0 87 0 - 4.9-8.5 HG3 GLU 114 - HB2 PRO 112 far 0 86 0 - 7.0-9.2 HB2 GLN 64 - HB2 PRO 112 far 0 73 0 - 7.7-10.3 HG2 PRO 58 - HB2 PRO 112 far 0 85 0 - 8.7-9.9 HB VAL 119 - HB2 PRO 112 far 0 86 0 - 8.7-12.0 HG3 GLU 67 - HB2 PRO 112 far 0 78 0 - 8.9-12.7 Violated in 0 structures by 0.00 A. Peak 1074 from c13no.peaks (4.52, 2.08, 32.81 ppm; 3.45 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 38 + HB3 PRO 38 OK 100 100 100 100 2.7-2.7 2.3=100 HA LEU 87 - HB2 PRO 112 far 0 53 0 - 9.1-11.0 Violated in 0 structures by 0.00 A. Peak 1075 from c13no.peaks (2.08, 2.08, 32.81 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 PRO 38 + HB3 PRO 38 OK 100 100 - 100 HB2 PRO 112 + HB2 PRO 112 OK 70 70 - 100 Peak 1077 from c13no.peaks (2.04, 2.04, 26.98 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG PRO 38 + QG PRO 38 OK 100 100 - 100 HG LEU 68 + HG LEU 68 OK 98 98 - 100 Peak 1079 from c13no.peaks (3.93, 3.93, 51.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PRO 38 + QD PRO 38 OK 100 100 - 100 Peak 1081 from c13no.peaks (3.83, 4.16, 66.36 ppm; 4.40 A): 1 out of 3 assignments used, quality = 1.00: * HD3 PRO 98 + HA PRO 98 OK 100 100 100 100 3.6-4.1 3.6=100 HD2 PRO 97 - HA PRO 98 far 0 89 0 - 6.5-7.1 QA GLY 128 - HA PRO 98 far 0 100 0 - 7.1-22.0 Violated in 0 structures by 0.00 A. Peak 1082 from c13no.peaks (2.10, 4.16, 66.36 ppm; 3.28 A): 1 out of 3 assignments used, quality = 0.67: * HG3 PRO 98 + HA PRO 98 OK 67 100 100 67 3.9-4.0 3.8=62, 3403/4.5=12 HG3 PRO 97 - HA PRO 98 far 0 100 0 - 5.5-6.8 QB GLN 105 - HA PRO 98 far 0 99 0 - 5.7-7.9 Violated in 20 structures by 0.74 A. Peak 1083 from c13no.peaks (1.99, 4.16, 66.36 ppm; 3.18 A): 1 out of 7 assignments used, quality = 1.00: * HB3 PRO 98 + HA PRO 98 OK 100 100 100 100 2.3-2.7 2.3=100 HG LEU 93 - HA PRO 98 far 0 99 0 - 6.0-12.4 HB2 ARG 103 - HA PRO 98 far 0 99 0 - 7.2-9.4 QB GLU 54 - HA PRO 98 far 0 60 0 - 8.3-11.7 HB VAL 104 - HA PRO 98 far 0 76 0 - 8.6-10.4 QB ARG 123 - HA PRO 98 far 0 92 0 - 9.4-12.4 HB3 PRO 126 - HA PRO 98 far 0 99 0 - 9.8-23.1 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 3.9-4.0 3.8=100 Violated in 1 structures by 0.01 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 6 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 - 4.6-7.1 HD3 PRO 98 - HD3 PRO 97 far 0 89 0 - 5.5-5.9 HD3 PRO 58 - HD3 PRO 97 far 0 100 0 - 8.3-9.7 HA VAL 104 - HD3 PRO 97 far 0 81 0 - 8.9-10.4 QA GLY 128 - HD3 PRO 97 far 0 83 0 - 9.9-20.2 Violated in 0 structures by 0.00 A. Peak 1109 from c13no.peaks (3.82, 3.82, 50.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 97 + HD2 PRO 97 OK 100 100 - 100 Peak 1110 from c13no.peaks (3.24, 3.82, 50.60 ppm; 3.38 A): 1 out of 2 assignments used, quality = 1.00: * HD3 PRO 97 + HD2 PRO 97 OK 100 100 100 100 1.8-1.8 1.8=100 QD ARG 103 - HD2 PRO 97 far 0 99 0 - 6.6-12.0 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 4 assignments used, quality = 1.00: * HD2 PRO 97 + HA PRO 97 OK 100 100 100 100 3.6-4.1 3.6=100 HD3 PRO 98 + HA PRO 97 OK 89 89 100 100 2.4-2.7 2.5=100 HA GLU 54 - HA PRO 97 far 0 95 0 - 7.4-9.7 QA GLY 128 - HA PRO 97 far 0 83 0 - 8.6-22.4 Violated in 0 structures by 0.00 A. Peak 1115 from c13no.peaks (3.24, 4.76, 61.93 ppm; 5.50 A): 1 out of 2 assignments used, quality = 1.00: * HD3 PRO 97 + HA PRO 97 OK 100 100 100 100 3.6-4.1 3.6=100 QD ARG 103 - HA PRO 97 far 0 99 0 - 8.4-12.2 Violated in 0 structures by 0.00 A. Peak 1116 from c13no.peaks (2.58, 4.76, 61.93 ppm; 5.11 A): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 97 + HA PRO 97 OK 100 100 100 100 2.7-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 1117 from c13no.peaks (2.03, 4.76, 61.93 ppm; 5.50 A): 4 out of 6 assignments used, quality = 1.00: * HB3 PRO 97 + HA PRO 97 OK 100 100 100 100 2.3-2.3 2.3=100 QB GLU 99 + HA PRO 97 OK 93 97 100 96 5.2-6.3 3.3/1190=75, ~3444=46...(6) HB2 GLN 101 + HA PRO 97 OK 69 78 100 88 3.6-4.5 3.0/3518=86, 3345/4.8=14 HG3 GLN 101 + HA PRO 97 OK 66 87 78 99 3.6-6.9 1.8/3518=98, 4094/4.5=33 QB GLU 54 - HA PRO 97 lone 1 89 25 3 6.1-8.6 104/3.8=2 HB2 GLU 125 - HA PRO 97 far 0 73 0 - 8.8-18.5 Violated in 0 structures by 0.00 A. Peak 1118 from c13no.peaks (2.10, 4.76, 61.93 ppm; 5.50 A): 2 out of 3 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 4.5-4.7 4.6=100 QB GLN 105 - HA PRO 97 far 0 100 0 - 8.5-10.2 Violated in 0 structures by 0.00 A. Peak 1119 from c13no.peaks (2.28, 4.76, 61.93 ppm; 5.50 A): 1 out of 4 assignments used, quality = 1.00: * HG2 PRO 97 + HA PRO 97 OK 100 100 100 100 3.9-4.0 3.8=100 QG GLU 54 - HA PRO 97 far 14 83 18 - 4.8-9.8 HB VAL 119 - HA PRO 97 far 0 93 0 - 8.1-10.9 QG GLU 125 - HA PRO 97 far 0 83 0 - 8.4-17.5 Violated in 0 structures by 0.00 A. Peak 1121 from c13no.peaks (2.58, 2.58, 31.19 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 97 + HB2 PRO 97 OK 100 100 - 100 Peak 1122 from c13no.peaks (2.03, 2.03, 31.19 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PRO 97 + HB3 PRO 97 OK 100 100 - 100 Peak 1127 from c13no.peaks (2.28, 2.28, 28.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 PRO 97 + HG2 PRO 97 OK 100 100 - 100 Peak 1128 from c13no.peaks (2.10, 2.10, 28.28 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG3 PRO 97 + HG3 PRO 97 OK 100 100 - 100 HG3 PRO 98 + HG3 PRO 98 OK 98 98 - 100 HG2 PRO 109 + HG2 PRO 109 OK 98 98 - 100 Peak 1133 from c13no.peaks (2.79, 2.79, 41.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 37 + HB2 ASP 37 OK 100 100 - 100 Peak 1134 from c13no.peaks (2.64, 2.64, 41.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 37 + HB3 ASP 37 OK 100 100 - 100 Peak 1138 from c13no.peaks (2.79, 4.93, 52.55 ppm; 3.63 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASP 37 + HA ASP 37 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 TRP 72 - HA ASP 37 far 0 60 0 - 8.7-12.2 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 = 0.97: * HD3 ARG 44 + HA ARG 44 OK 97 100 100 97 2.2-5.0 5.2=65, 706/3.0=53...(9) HB2 CYS 69 - HA ARG 44 far 17 99 18 - 4.0-6.5 HB3 PHE 50 - HA ARG 44 far 0 99 0 - 7.8-9.0 Violated in 4 structures by 0.03 A. Peak 1150 from c13no.peaks (3.18, 2.73, 60.63 ppm; 5.33 A): 1 out of 4 assignments used, quality = 1.00: * HD2 ARG 44 + HA ARG 44 OK 100 100 100 100 2.7-5.4 5.2=100 QD ARG 74 - HA ARG 44 far 0 96 0 - 8.5-10.7 HD3 PRO 75 - HA ARG 44 far 0 100 0 - 9.6-12.6 HD3 ARG 70 - HA ARG 44 far 0 85 0 - 9.7-11.5 Violated in 3 structures by 0.01 A. Peak 1151 from c13no.peaks (0.29, 2.73, 60.63 ppm; 4.57 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ARG 44 + HA ARG 44 OK 100 100 100 100 2.2-3.0 3.0=100 QD1 LEU 73 - HA ARG 44 poor 6 93 23 29 4.5-8.5 195/1843=7, 1801/1149=7...(7) 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 4 assignments used, quality = 1.00: * HB2 ARG 44 + HA ARG 44 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 LEU 68 - HA ARG 44 poor 14 95 68 23 3.4-6.4 2524/1843=15, 3.1/2497=7 HG3 ARG 70 - HA ARG 44 far 0 68 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 1153 from c13no.peaks (-0.75, 2.73, 60.63 ppm; 4.73 A): 1 out of 1 assignment used, quality = 1.00: * HG3 ARG 44 + HA ARG 44 OK 100 100 100 100 2.2-3.8 4.0=100 Violated in 0 structures by 0.00 A. Peak 1154 from c13no.peaks (0.60, 2.73, 60.63 ppm; 4.73 A): 1 out of 3 assignments used, quality = 1.00: * HG2 ARG 44 + HA ARG 44 OK 100 100 100 100 2.5-3.8 4.0=100 QD2 LEU 65 - HA ARG 44 far 0 99 0 - 6.2-7.7 Violated in 0 structures by 0.00 A. Peak 1160 from c13no.peaks (0.60, 0.60, 26.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 ARG 44 + HG2 ARG 44 OK 100 100 - 100 Peak 1161 from c13no.peaks (-0.75, -0.75, 26.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 ARG 44 + HG3 ARG 44 OK 100 100 - 100 Peak 1166 from c13no.peaks (1.65, 1.65, 28.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG ARG 46 + QG ARG 46 OK 100 100 - 100 Peak 1167 from c13no.peaks (3.98, 1.65, 28.60 ppm; 3.58 A): 1 out of 3 assignments used, quality = 1.00: * HA ARG 46 + QG ARG 46 OK 100 100 100 100 2.0-2.8 3.3=100 QA GLY 106 - QG ARG 346 far 0 60 0 - 5.4-23.2 HA GLN 71 - QG ARG 46 far 0 100 0 - 9.1-12.5 Violated in 0 structures by 0.00 A. Peak 1169 from c13no.peaks (3.25, 3.25, 43.81 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD ARG 46 + QD ARG 46 OK 100 100 - 100 QD ARG 103 + QD ARG 103 OK 93 93 - 100 Peak 1170 from c13no.peaks (3.98, 3.25, 43.81 ppm; 3.39 A): 2 out of 8 assignments used, quality = 0.91: * HA ARG 46 + QD ARG 46 OK 86 100 98 88 3.1-3.8 53=51, 2.9/661=45...(5) HA ILE 100 + QD ARG 103 OK 34 53 75 86 2.0-6.3 3548/2.5=33...(14) QA GLY 121 - QD ARG 103 far 2 97 3 - 4.1-8.7 QA GLY 127 - QD ARG 103 far 2 90 3 - 4.0-11.7 QA GLY 106 - QD ARG 103 far 0 55 0 - 4.8-7.4 QA GLY 106 - QD ARG 346 far 0 60 0 - 6.0-22.2 HA GLN 105 - QD ARG 103 far 0 95 0 - 7.2-9.2 HA GLN 71 - QD ARG 46 far 0 100 0 - 8.2-11.4 Violated in 4 structures by 0.01 A. Peak 1172 from c13no.peaks (3.83, 3.83, 55.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 48 + HA ARG 48 OK 100 100 - 100 Peak 1173 from c13no.peaks (2.84, 3.83, 55.78 ppm; 3.78 A): 1 out of 1 assignment used, quality = 0.99: * QD ARG 48 + HA ARG 48 OK 99 100 100 99 1.9-3.8 1185=91, 744/3.0=50...(5) Violated in 1 structures by 0.00 A. Peak 1174 from c13no.peaks (1.78, 3.83, 55.78 ppm; 4.09 A): 1 out of 7 assignments used, quality = 1.00: * QB ARG 48 + HA ARG 48 OK 100 100 100 100 2.3-2.5 2.5=100 HG LEU 87 - HA ARG 48 far 0 68 0 - 5.7-8.5 HB2 LEU 45 - HA ARG 48 far 0 65 0 - 7.5-8.4 HG LEU 86 - HA ARG 48 far 0 76 0 - 7.5-11.3 QB LEU 84 - HA ARG 48 far 0 65 0 - 8.7-10.8 HB2 LEU 86 - HA ARG 48 far 0 87 0 - 8.9-13.2 QE MET 83 - HA ARG 48 far 0 98 0 - 9.2-12.7 Violated in 0 structures by 0.00 A. Peak 1176 from c13no.peaks (1.62, 3.83, 55.78 ppm; 4.26 A): 1 out of 6 assignments used, quality = 1.00: * QG ARG 48 + HA ARG 48 OK 100 100 100 100 2.2-3.0 3.4=100 QB ALA 95 - HA ARG 48 far 0 99 0 - 5.7-7.0 QG ARG 46 - HA ARG 48 far 0 60 0 - 6.5-8.1 HG LEU 45 - HA ARG 48 far 0 100 0 - 7.3-9.2 QB ALA 43 - HA ARG 48 far 0 98 0 - 7.5-8.8 Violated in 0 structures by 0.00 A. Peak 1177 from c13no.peaks (2.84, 2.84, 42.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD ARG 48 + QD ARG 48 OK 100 100 - 100 Peak 1178 from c13no.peaks (1.62, 1.62, 26.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG ARG 48 + QG ARG 48 OK 100 100 - 100 Peak 1179 from c13no.peaks (3.83, 1.62, 26.01 ppm; 4.72 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 48 + QG ARG 48 OK 100 100 100 100 2.2-3.0 3.4=100 Violated in 0 structures by 0.00 A. Peak 1181 from c13no.peaks (1.78, 1.78, 29.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ARG 48 + QB ARG 48 OK 100 100 - 100 Peak 1182 from c13no.peaks (3.83, 1.78, 29.90 ppm; 4.22 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 48 + QB ARG 48 OK 100 100 100 100 2.3-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 1185 from c13no.peaks (3.83, 2.84, 42.84 ppm; 3.89 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 48 + QD ARG 48 OK 100 100 100 100 1.9-3.8 1173=100, 3.0/744=53...(5) HD3 PRO 112 - QD ARG 48 far 0 63 0 - 9.3-13.1 Violated in 0 structures by 0.00 A. Peak 1188 from c13no.peaks (3.16, 3.62, 60.59 ppm; 3.81 A): 2 out of 3 assignments used, quality = 1.00: * HD3 ARG 70 + HA ARG 70 OK 97 100 98 100 2.3-4.4 1.8/214=77, 3.0/1195=60...(15) HD3 PRO 75 + HA ARG 70 OK 93 93 100 100 2.0-3.8 2688=73, 1.8/2687=64...(13) HD2 ARG 44 - HA ARG 70 far 0 85 0 - 8.8-12.2 Violated in 0 structures by 0.00 A. Peak 1189 from c13no.peaks (1.75, 1.75, 28.60 ppm; diagonal): 1 out of 1 assignment used, quality = 0.78: * HG2 ARG 70 + HG2 ARG 70 OK 78 78 - 100 Peak 1190 from c13no.peaks (1.53, 1.53, 28.98 ppm; diagonal): 1 out of 1 assignment used, quality = 0.90: * HG3 ARG 70 + HG3 ARG 70 OK 90 90 - 100 Peak 1193 from c13no.peaks (3.62, 1.75, 28.60 ppm; 3.74 A): 1 out of 1 assignment used, quality = 0.78: * HA ARG 70 + HG2 ARG 70 OK 78 78 100 100 2.2-3.7 1195=100, 2.5/2581=88...(15) Violated in 0 structures by 0.00 A. Peak 1195 from c13no.peaks (1.75, 3.62, 60.59 ppm; 3.70 A): 1 out of 7 assignments used, quality = 1.00: * HG2 ARG 70 + HA ARG 70 OK 100 100 100 100 2.2-3.7 1193=96, 2581/2.5=87...(15) QE MET 83 - HA ARG 70 poor 18 60 30 - 3.2-6.6 QB LEU 84 - HA ARG 70 far 5 97 5 - 4.4-6.7 QD LYS 80 - HA ARG 70 far 0 100 0 - 5.9-10.1 HG2 ARG 78 - HA ARG 70 far 0 73 0 - 7.7-11.6 HB2 LEU 86 - HA ARG 70 far 0 83 0 - 8.8-12.9 Violated in 1 structures by 0.00 A. Peak 1196 from c13no.peaks (3.23, 3.23, 43.16 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 ARG 70 + HD2 ARG 70 OK 100 100 - 100 Peak 1197 from c13no.peaks (3.16, 3.16, 43.16 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 70 + HD3 ARG 70 OK 100 100 - 100 Peak 1200 from c13no.peaks (1.53, 1.53, 32.61 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 78 + HB3 ARG 78 OK 100 100 - 100 Peak 1201 from c13no.peaks (1.53, 4.63, 56.61 ppm; 3.73 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ARG 78 + HA ARG 78 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1205 from c13no.peaks (1.77, 1.77, 30.22 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 ARG 78 + HG2 ARG 78 OK 100 100 - 100 HB3 GLU 53 + HB3 GLU 53 OK 54 54 - 100 Peak 1206 from c13no.peaks (1.48, 1.48, 30.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 ARG 78 + HG3 ARG 78 OK 100 100 - 100 Peak 1209 from c13no.peaks (1.48, 4.63, 56.61 ppm; 4.09 A): 1 out of 3 assignments used, quality = 1.00: * HG3 ARG 78 + HA ARG 78 OK 100 100 100 100 2.7-4.1 4.1=100 HB3 LYS 80 - HA ARG 78 far 0 85 0 - 7.6-9.6 Violated in 2 structures by 0.01 A. Peak 1210 from c13no.peaks (3.06, 3.06, 43.48 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HD2 ARG 78 + HD2 ARG 78 OK 100 100 - 100 HD3 ARG 66 + HD3 ARG 66 OK 43 43 - 100 HD2 ARG 66 + HD2 ARG 66 OK 39 39 - 100 Peak 1211 from c13no.peaks (2.77, 2.77, 43.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 78 + HD3 ARG 78 OK 100 100 - 100 Peak 1219 from c13no.peaks (4.33, 4.33, 57.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 123 + HA ARG 123 OK 100 100 - 100 Peak 1220 from c13no.peaks (3.32, 4.33, 57.00 ppm; 4.64 A): 1 out of 1 assignment used, quality = 1.00: * QD ARG 123 + HA ARG 123 OK 100 100 100 100 2.4-4.3 4.2=100 Violated in 0 structures by 0.00 A. Peak 1221 from c13no.peaks (1.97, 1.97, 30.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ARG 123 + QB ARG 123 OK 100 100 - 100 Peak 1222 from c13no.peaks (4.33, 1.97, 30.87 ppm; 3.08 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 123 + QB ARG 123 OK 100 100 100 100 2.2-2.5 2.5=100 HA LEU 122 - QB ARG 123 far 0 90 0 - 4.9-5.6 Violated in 0 structures by 0.00 A. Peak 1223 from c13no.peaks (1.82, 1.82, 27.63 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 ARG 123 + HG2 ARG 123 OK 100 100 - 100 HG2 ARG 103 + HG2 ARG 103 OK 91 91 - 100 HG LEU 86 + HG LEU 86 OK 77 77 - 100 Peak 1224 from c13no.peaks (1.75, 1.75, 27.63 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 ARG 123 + HG3 ARG 123 OK 100 100 - 100 HG3 ARG 103 + HG3 ARG 103 OK 95 95 - 100 Peak 1226 from c13no.peaks (3.32, 1.75, 27.63 ppm; 3.19 A): 1 out of 2 assignments used, quality = 1.00: * QD ARG 123 + HG3 ARG 123 OK 100 100 100 100 2.1-2.5 2.5=100 QD ARG 123 - HG3 ARG 103 far 0 98 0 - 8.1-10.8 Violated in 0 structures by 0.00 A. Peak 1228 from c13no.peaks (3.32, 1.82, 27.63 ppm; 3.15 A): 1 out of 3 assignments used, quality = 1.00: * QD ARG 123 + HG2 ARG 123 OK 100 100 100 100 2.1-2.4 2.5=100 QD ARG 123 - HG2 ARG 103 far 0 97 0 - 7.7-10.9 HB2 TRP 72 - HG LEU 86 far 0 90 0 - 8.9-12.1 Violated in 0 structures by 0.00 A. Peak 1230 from c13no.peaks (1.97, 4.33, 57.00 ppm; 3.02 A): 1 out of 6 assignments used, quality = 1.00: * QB ARG 123 + HA ARG 123 OK 100 100 100 100 2.2-2.5 2.5=100 HB3 PRO 126 - HA ARG 123 far 0 99 0 - 5.7-12.7 HB2 ARG 103 - HA ARG 123 far 0 78 0 - 6.1-9.7 HB VAL 104 - HA ARG 123 far 0 99 0 - 7.6-12.2 HB3 GLN 101 - HA ARG 123 far 0 76 0 - 9.2-12.3 HB3 PRO 98 - HA ARG 123 far 0 92 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 1231 from c13no.peaks (1.82, 4.33, 57.00 ppm; 3.37 A): 1 out of 5 assignments used, quality = 1.00: * HG2 ARG 123 + HA ARG 123 OK 100 100 100 100 2.2-3.7 4034=91, 1.8/1232=72...(12) HB2 LEU 122 - HA ARG 123 far 5 68 8 - 4.2-5.7 HB ILE 100 - HA ARG 123 far 0 99 0 - 4.6-7.2 HB3 ARG 124 - HA ARG 123 far 0 76 0 - 4.8-6.4 HG2 ARG 103 - HA ARG 123 far 0 97 0 - 5.3-10.6 Violated in 15 structures by 0.13 A. Peak 1232 from c13no.peaks (1.75, 4.33, 57.00 ppm; 3.31 A): 1 out of 2 assignments used, quality = 1.00: * HG3 ARG 123 + HA ARG 123 OK 100 100 100 100 2.2-3.7 4033=80, 1.8/1231=69...(12) HG3 ARG 103 - HA ARG 123 far 0 98 0 - 6.3-10.8 Violated in 1 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; 3.93 A): 1 out of 3 assignments used, quality = 1.00: * HA ARG 123 + QD ARG 123 OK 100 100 100 100 2.4-4.3 4.2=79, 1232/2.5=77...(11) HA LEU 122 - QD ARG 123 far 0 90 0 - 5.1-7.4 HA ALA 61 - QD ARG 123 far 0 97 0 - 8.4-10.2 Violated in 4 structures by 0.03 A. Peak 1238 from c13no.peaks (1.80, 4.37, 56.29 ppm; 3.29 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ARG 124 + HA ARG 124 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 ARG 123 - HA ARG 124 far 2 76 3 - 4.1-7.2 HB ILE 100 - HA ARG 124 far 0 90 0 - 8.6-11.2 Violated in 0 structures by 0.00 A. Peak 1240 from c13no.peaks (1.80, 1.80, 31.47 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 124 + HB3 ARG 124 OK 100 100 - 100 Peak 1242 from c13no.peaks (4.37, 1.80, 31.47 ppm; 3.61 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 124 + HB3 ARG 124 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1243 from c13no.peaks (1.68, 1.68, 27.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG ARG 124 + QG ARG 124 OK 100 100 - 100 Peak 1244 from c13no.peaks (4.37, 1.68, 27.31 ppm; 3.90 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 124 + QG ARG 124 OK 100 100 100 100 2.1-3.3 3.4=100 Violated in 0 structures by 0.00 A. Peak 1246 from c13no.peaks (3.22, 3.22, 43.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD ARG 124 + QD ARG 124 OK 100 100 - 100 Peak 1247 from c13no.peaks (4.37, 3.22, 43.48 ppm; 4.32 A): 1 out of 1 assignment used, quality = 0.99: * HA ARG 124 + QD ARG 124 OK 99 100 100 99 3.4-4.3 4.3=99 Violated in 1 structures by 0.00 A. Peak 1251 from c13no.peaks (4.32, 4.32, 55.46 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA ARG 108 + HA ARG 108 OK 100 100 - 100 HA ALA 61 + HA ALA 61 OK 75 75 - 100 HA GLN 107 + HA GLN 107 OK 54 54 - 100 Peak 1252 from c13no.peaks (4.13, 4.13, 55.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 74 + HA ARG 74 OK 100 100 - 100 Peak 1253 from c13no.peaks (1.76, 1.76, 28.93 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 ARG 108 + HB2 ARG 108 OK 100 100 - 100 HG2 ARG 70 + HG2 ARG 70 OK 61 61 - 100 Peak 1254 from c13no.peaks (1.71, 1.71, 28.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 108 + HB3 ARG 108 OK 100 100 - 100 Peak 1255 from c13no.peaks (1.59, 1.59, 27.31 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG ARG 74 + QG ARG 74 OK 100 100 - 100 HG LEU 45 + HG LEU 45 OK 29 29 - 100 Peak 1256 from c13no.peaks (1.53, 1.53, 26.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG ARG 108 + QG ARG 108 OK 100 100 - 100 Peak 1257 from c13no.peaks (3.27, 3.27, 43.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 ARG 108 + HD2 ARG 108 OK 100 100 - 100 Peak 1258 from c13no.peaks (3.15, 3.15, 43.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 108 + HD3 ARG 108 OK 100 100 - 100 Peak 1259 from c13no.peaks (3.19, 3.19, 44.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD ARG 74 + QD ARG 74 OK 100 100 - 100 Peak 1263 from c13no.peaks (4.13, 4.13, 55.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 74 + HA ARG 74 OK 100 100 - 100 Peak 1264 from c13no.peaks (3.19, 4.13, 55.78 ppm; 4.43 A): 2 out of 2 assignments used, quality = 1.00: * QD ARG 74 + HA ARG 74 OK 100 100 100 100 1.9-4.2 4.3=100 HD3 PRO 75 + HA ARG 74 OK 89 89 100 100 2.1-2.9 3.8=100 Violated in 0 structures by 0.00 A. Peak 1265 from c13no.peaks (1.59, 4.13, 55.78 ppm; 3.15 A): 1 out of 4 assignments used, quality = 0.93: * QG ARG 74 + HA ARG 74 OK 93 100 100 93 2.0-3.2 3.4=80, 2.1/2653=40...(6) QG ARG 66 - HA ARG 74 far 0 100 0 - 6.1-10.5 QB ALA 43 - HA ARG 74 far 0 76 0 - 7.0-9.5 Violated in 1 structures by 0.00 A. Peak 1267 from c13no.peaks (1.92, 1.92, 29.25 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 ARG 74 + HB2 ARG 74 OK 100 100 - 100 HB3 GLU 113 + HB3 GLU 113 OK 75 75 - 100 HB3 GLU 81 + HB3 GLU 81 OK 69 69 - 100 Peak 1268 from c13no.peaks (1.80, 1.80, 29.25 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 ARG 74 + HB3 ARG 74 OK 100 100 - 100 HB3 GLU 41 + HB3 GLU 41 OK 93 93 - 100 Peak 1269 from c13no.peaks (1.80, 3.19, 44.13 ppm; 3.32 A): 1 out of 6 assignments used, quality = 1.00: * HB3 ARG 74 + QD ARG 74 OK 100 100 100 100 2.2-3.3 3.2=100 QE MET 83 - QD ARG 74 far 0 73 0 - 4.3-8.4 HG2 ARG 78 - QD ARG 74 far 0 60 0 - 5.5-11.7 HG LEU 84 - QD ARG 74 far 0 81 0 - 7.2-9.7 HG LEU 87 - QD ARG 74 far 0 97 0 - 8.7-10.6 HB3 GLU 41 - QD ARG 74 far 0 100 0 - 8.8-13.1 Violated in 1 structures by 0.00 A. Peak 1270 from c13no.peaks (1.92, 3.19, 44.13 ppm; 3.12 A): 1 out of 3 assignments used, quality = 0.95: * HB2 ARG 74 + QD ARG 74 OK 95 100 100 95 1.9-3.3 3.2=89, 3.0/2653=33...(4) QB ARG 46 - QD ARG 74 far 0 100 0 - 8.5-12.7 HB3 GLU 81 - QD ARG 74 far 0 87 0 - 8.6-15.5 Violated in 2 structures by 0.02 A. Peak 1273 from c13no.peaks (3.15, 4.32, 55.46 ppm; 4.10 A): 1 out of 3 assignments used, quality = 1.00: * HD3 ARG 108 + HA ARG 108 OK 100 100 100 100 3.2-4.2 3636=91, 1.8/3635=83...(6) HD3 ARG 108 - HA GLN 107 far 11 61 18 - 3.4-7.5 HD3 ARG 108 - HA ALA 361 far 0 75 0 - 8.4-61.4 Violated in 10 structures by 0.03 A. Peak 1274 from c13no.peaks (3.27, 4.32, 55.46 ppm; 4.53 A): 1 out of 9 assignments used, quality = 1.00: * HD2 ARG 108 + HA ARG 108 OK 100 100 100 100 3.1-3.9 3635=100, 1.8/1273=88...(6) HD2 ARG 108 - HA GLN 107 poor 18 61 30 - 2.4-7.3 QD ARG 103 - HA GLN 107 far 2 33 5 - 4.5-9.7 HB2 PHE 50 - HA ALA 61 far 0 67 0 - 6.6-7.5 QD ARG 103 - HA ARG 108 far 0 65 0 - 7.0-11.8 HB2 PHE 50 - HA GLN 407 far 0 54 0 - 8.4-56.7 HB2 PHE 47 - HA ALA 61 far 0 75 0 - 8.6-11.2 QD ARG 46 - HA GLN 407 far 0 48 0 - 9.6-36.2 HD2 ARG 108 - HA ALA 361 far 0 75 0 - 9.9-60.4 Violated in 0 structures by 0.00 A. Peak 1275 from c13no.peaks (1.71, 4.32, 55.46 ppm; 3.90 A): 1 out of 6 assignments used, quality = 1.00: * HB3 ARG 108 + HA ARG 108 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 ARG 108 - HA GLN 107 poor 20 61 33 - 3.8-5.9 HG LEU 89 - HA ARG 108 far 0 78 0 - 5.5-8.1 QB GLN 91 - HA ALA 61 far 0 46 0 - 7.8-9.6 HB3 ARG 108 - HA ALA 361 far 0 75 0 - 9.6-61.4 HG LEU 89 - HA GLN 107 far 0 41 0 - 9.7-12.9 Violated in 0 structures by 0.00 A. Peak 1276 from c13no.peaks (1.76, 4.32, 55.46 ppm; 3.71 A): 3 out of 9 assignments used, quality = 1.00: * HB2 ARG 108 + HA ARG 108 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 PRO 109 + HA ARG 108 OK 43 92 70 67 4.1-4.9 ~501=29, ~3706=25...(6) HB2 ARG 108 + HA GLN 107 OK 20 61 75 44 3.8-5.6 3648=18, ~468=12...(5) HB2 LEU 62 - HA ALA 61 far 0 69 0 - 5.6-5.8 HB3 GLU 53 - HA ALA 61 far 0 42 0 - 6.1-8.4 HG3 ARG 103 - HA GLN 107 far 0 44 0 - 6.4-10.6 HG3 PRO 109 - HA GLN 107 far 0 51 0 - 6.7-8.3 HG3 ARG 103 - HA ARG 108 far 0 83 0 - 8.8-12.8 HB2 ARG 108 - HA ALA 361 far 0 75 0 - 10.0-60.0 Violated in 0 structures by 0.00 A. Peak 1277 from c13no.peaks (1.53, 4.32, 55.46 ppm; 3.55 A): 1 out of 8 assignments used, quality = 1.00: * QG ARG 108 + HA ARG 108 OK 100 100 100 100 2.0-2.7 3.3=100 QG ARG 108 - HA GLN 107 poor 14 61 23 - 3.6-6.0 QB ALA 63 - HA ALA 61 far 0 53 0 - 4.8-4.9 QG ARG 108 - HA ALA 361 far 0 75 0 - 7.9-44.4 QB ALA 117 - HA GLN 107 far 0 59 0 - 8.4-10.3 HB2 LEU 96 - HA ALA 61 far 0 62 0 - 8.8-11.9 HB3 LEU 68 - HA ALA 61 far 0 66 0 - 8.9-11.2 QB ALA 117 - HA ARG 108 far 0 99 0 - 9.0-9.9 Violated in 0 structures by 0.00 A. Peak 1285 from c13no.peaks (1.76, 1.53, 26.01 ppm; 3.27 A): 1 out of 5 assignments used, quality = 1.00: * HB2 ARG 108 + QG ARG 108 OK 100 100 100 100 2.1-2.5 2.5=100 HG3 PRO 109 - QG ARG 108 far 0 92 0 - 4.8-6.7 HB3 GLU 53 - QG ARG 408 far 0 65 0 - 7.9-50.2 HG3 ARG 103 - QG ARG 108 far 0 83 0 - 9.1-13.5 HB2 LEU 86 - QG ARG 108 far 0 100 0 - 9.9-14.5 Violated in 0 structures by 0.00 A. Peak 1286 from c13no.peaks (1.71, 1.53, 26.01 ppm; 3.24 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ARG 108 + QG ARG 108 OK 100 100 100 100 2.1-2.5 2.5=100 HG LEU 89 - QG ARG 108 far 0 78 0 - 5.8-9.3 Violated in 0 structures by 0.00 A. Peak 1287 from c13no.peaks (3.04, 3.04, 43.48 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD3 ARG 66 + HD3 ARG 66 OK 100 100 - 100 HD2 ARG 78 + HD2 ARG 78 OK 43 43 - 100 Peak 1288 from c13no.peaks (3.09, 3.09, 43.48 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD2 ARG 66 + HD2 ARG 66 OK 100 100 - 100 HD2 ARG 78 + HD2 ARG 78 OK 39 39 - 100 Peak 1289 from c13no.peaks (3.80, 3.04, 43.48 ppm; 5.19 A): 1 out of 6 assignments used, quality = 1.00: * HA ARG 66 + HD3 ARG 66 OK 100 100 100 100 4.5-5.4 1292=100, 184/1.8=90...(10) HA LEU 62 - HD3 ARG 66 poor 18 85 35 61 4.8-7.4 211/2439=31, 1290/1.8=27...(4) HA GLU 113 - HD3 ARG 66 far 17 100 18 - 3.9-8.7 HA LYS 80 - HD2 ARG 78 poor 13 66 20 - 4.6-9.5 HD3 PRO 112 - HD3 ARG 66 lone 4 99 25 15 5.0-9.0 185/3.2=11, 8202/2808=3 HA LYS 80 - HD3 ARG 66 far 0 97 0 - 6.6-11.2 Violated in 4 structures by 0.02 A. Peak 1290 from c13no.peaks (3.80, 3.09, 43.48 ppm; 5.27 A): 2 out of 6 assignments used, quality = 1.00: * HA ARG 66 + HD2 ARG 66 OK 100 100 100 100 4.5-5.5 184=100, 1292/1.8=86...(10) HA LEU 62 + HD2 ARG 66 OK 52 85 90 68 4.2-6.2 211/940=31, 4.0/2277=23...(6) HA GLU 113 - HD2 ARG 66 poor 20 100 20 - 4.5-8.1 HA LYS 80 - HD2 ARG 78 poor 13 63 20 - 4.6-9.5 HD3 PRO 112 - HD2 ARG 66 far 10 99 10 - 5.2-8.9 HA LYS 80 - HD2 ARG 66 far 0 97 0 - 7.3-11.6 Violated in 0 structures by 0.00 A. Peak 1292 from c13no.peaks (3.04, 3.80, 60.81 ppm; 5.03 A): 1 out of 5 assignments used, quality = 1.00: * HD3 ARG 66 + HA ARG 66 OK 100 100 100 100 4.5-5.4 1.8/184=86, 5.5=78...(10) HD3 ARG 66 - HA GLU 113 far 4 58 8 - 3.9-8.7 HB3 PHE 92 - HA ARG 66 far 0 95 0 - 6.5-10.2 HB3 PHE 47 - HA ARG 66 far 0 100 0 - 6.9-8.7 HB3 PHE 92 - HA GLU 113 far 0 50 0 - 7.4-9.7 Violated in 4 structures by 0.05 A. Peak 1294 from c13no.peaks (1.59, 1.59, 30.54 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG ARG 66 + QG ARG 66 OK 100 100 - 100 Peak 1300 from c13no.peaks (2.32, 2.32, 35.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 41 + HG2 GLU 41 OK 100 100 - 100 Peak 1306 from c13no.peaks (2.19, 2.19, 35.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 41 + HG3 GLU 41 OK 100 100 - 100 Peak 1308 from c13no.peaks (2.19, 4.47, 58.24 ppm; 4.29 A): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 41 + HA GLU 41 OK 100 100 100 100 3.6-4.2 4.0=100 Violated in 0 structures by 0.00 A. Peak 1311 from c13no.peaks (2.26, 2.26, 37.01 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG GLU 54 + QG GLU 54 OK 100 100 - 100 HG3 GLU 114 + HG3 GLU 114 OK 98 98 - 100 Peak 1316 from c13no.peaks (2.45, 3.96, 60.16 ppm; 3.59 A): 1 out of 4 assignments used, quality = 1.00: * HG3 GLN 59 + HA GLN 59 OK 100 100 100 100 3.4-3.9 2203=100, 1.8/2204=72...(11) HG2 GLU 113 - HA GLN 59 far 0 90 0 - 6.2-9.3 QG GLN 107 - HA ARG 346 far 0 53 0 - 8.7-38.6 HG3 GLN 71 - HA ARG 46 far 0 58 0 - 9.1-12.6 Violated in 9 structures by 0.12 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 7 assignments used, quality = 1.00: * HB3 GLU 60 + HA GLU 60 OK 100 100 100 100 2.3-3.0 3.0=100 QB ARG 70 + HA GLU 67 OK 45 57 100 80 2.1-3.6 3.2/2593=27, 3.2/196=24...(7) QG PRO 75 - HA GLU 67 far 0 74 0 - 5.1-7.9 QB GLU 76 - HA GLU 67 far 0 81 0 - 8.7-11.9 HB2 GLU 81 - HA GLU 67 far 0 87 0 - 9.1-15.1 HB2 GLU 113 - HA GLU 67 far 0 84 0 - 9.5-14.5 HB2 GLU 113 - HA GLU 60 far 0 96 0 - 9.9-13.4 Violated in 0 structures by 0.00 A. Peak 1324 from c13no.peaks (2.35, 4.22, 59.32 ppm; 3.32 A): 2 out of 4 assignments used, quality = 1.00: * HG3 GLU 60 + HA GLU 60 OK 99 100 100 99 2.7-3.7 2226=71, 1.8/2227=51...(14) HG2 GLU 67 + HA GLU 67 OK 67 70 100 95 2.2-3.9 4.1=54, 1.8/191=51...(7) HB2 LEU 87 - HA GLU 67 far 0 54 0 - 8.5-12.3 HG2 GLU 67 - HA GLU 60 far 0 83 0 - 8.7-10.1 Violated in 2 structures by 0.00 A. Peak 1328 from c13no.peaks (2.41, 2.41, 36.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 60 + HG2 GLU 60 OK 100 100 - 100 Peak 1329 from c13no.peaks (2.35, 2.35, 36.69 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 60 + HG3 GLU 60 OK 100 100 - 100 QG GLU 99 + QG GLU 99 OK 77 77 - 100 Peak 1332 from c13no.peaks (2.73, 2.73, 34.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 64 + HG2 GLN 64 OK 100 100 - 100 Peak 1333 from c13no.peaks (2.48, 2.48, 34.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLN 64 + HG3 GLN 64 OK 100 100 - 100 Peak 1336 from c13no.peaks (4.12, 2.48, 34.43 ppm; 3.39 A): 1 out of 4 assignments used, quality = 1.00: * HA GLN 64 + HG3 GLN 64 OK 100 100 100 100 3.3-4.0 1339=100, 159/1.8=66...(13) HA TYR 52 - HG3 GLN 64 far 0 85 0 - 5.5-7.9 HA ALA 63 - HG3 GLN 64 far 0 85 0 - 6.2-7.0 HA PHE 50 - HG3 GLN 64 far 0 81 0 - 6.3-8.0 Violated in 20 structures by 0.49 A. Peak 1337 from c13no.peaks (4.12, 2.73, 34.43 ppm; 3.62 A): 1 out of 4 assignments used, quality = 1.00: * HA GLN 64 + HG2 GLN 64 OK 100 100 100 100 2.4-3.6 159=100, 1339/1.8=80...(16) HA ALA 63 - HG2 GLN 64 far 0 85 0 - 4.8-5.4 HA TYR 52 - HG2 GLN 64 far 0 85 0 - 6.0-8.5 HA PHE 50 - HG2 GLN 64 far 0 81 0 - 7.6-9.3 Violated in 0 structures by 0.00 A. Peak 1338 from c13no.peaks (2.28, 2.28, 29.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 GLN 64 + HB2 GLN 64 OK 100 100 - 100 Peak 1339 from c13no.peaks (2.48, 4.12, 59.24 ppm; 3.35 A): 1 out of 4 assignments used, quality = 1.00: * HG3 GLN 64 + HA GLN 64 OK 100 100 100 100 3.3-4.0 1336=97, 1.8/159=65...(13) HG3 GLN 64 - HA TYR 52 far 0 71 0 - 5.5-7.9 HB3 CYS 69 - HA GLN 64 far 0 68 0 - 9.1-9.9 HG2 GLN 59 - HA TYR 52 far 0 51 0 - 9.9-12.3 Violated in 20 structures by 0.53 A. Peak 1340 from c13no.peaks (2.14, 4.12, 59.24 ppm; 2.85 A): 3 out of 9 assignments used, quality = 1.00: * HB3 GLN 64 + HA GLN 64 OK 99 100 100 99 2.3-3.0 3.0=85, 2335/1339=40...(16) QB GLU 67 + HA GLN 64 OK 64 85 100 76 2.0-2.8 2466=34, 2.5/2454=26...(7) QG GLU 53 + HA TYR 52 OK 39 63 93 66 3.1-4.2 2093/3.6=29, 2084=24...(6) HB2 LEU 68 - HA GLN 64 far 0 78 0 - 4.0-6.6 HB2 GLU 60 - HA TYR 52 far 0 59 0 - 6.1-9.0 HB3 GLN 64 - HA TYR 52 far 0 71 0 - 6.8-8.8 HB2 GLU 60 - HA GLN 64 far 0 92 0 - 7.8-8.9 QB GLN 71 - HA GLN 64 far 0 100 0 - 8.0-9.7 QG GLU 53 - HA GLN 64 far 0 96 0 - 9.3-10.5 Violated in 0 structures by 0.00 A. Peak 1344 from c13no.peaks (2.28, 2.73, 34.43 ppm; 3.18 A): 1 out of 2 assignments used, quality = 1.00: * HB2 GLN 64 + HG2 GLN 64 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 GLU 67 - HG2 GLN 64 far 0 60 0 - 6.2-8.3 Violated in 0 structures by 0.00 A. Peak 1345 from c13no.peaks (2.14, 2.73, 34.43 ppm; 3.08 A): 1 out of 5 assignments used, quality = 1.00: * HB3 GLN 64 + HG2 GLN 64 OK 100 100 100 100 2.4-3.0 3.0=100 QB GLU 67 - HG2 GLN 64 far 0 85 0 - 4.3-5.9 HB2 GLU 60 - HG2 GLN 64 far 0 92 0 - 4.9-6.3 HB2 LEU 68 - HG2 GLN 64 far 0 78 0 - 6.2-8.8 QG GLU 53 - HG2 GLN 64 far 0 96 0 - 6.5-7.9 Violated in 0 structures by 0.00 A. Peak 1346 from c13no.peaks (2.14, 2.14, 29.07 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HB3 GLN 64 + HB3 GLN 64 OK 100 100 - 100 QB GLN 71 + QB GLN 71 OK 91 91 - 100 QB GLU 67 + QB GLU 67 OK 51 51 - 100 HB2 GLU 60 + HB2 GLU 60 OK 47 47 - 100 Peak 1348 from c13no.peaks (2.45, 3.98, 59.02 ppm; 3.14 A): 2 out of 4 assignments used, quality = 0.97: * HG3 GLN 71 + HA GLN 71 OK 93 100 98 96 2.4-3.9 1.8/1355=57, 3.9=51...(7) QG GLN 82 + HA GLN 82 OK 52 59 100 89 2.1-3.3 3.4=80, 1056/2.9=43, ~1354=3 HG2 GLU 113 - HA GLN 82 far 0 48 0 - 7.7-12.6 QB GLU 90 - HA GLN 82 far 0 40 0 - 8.4-11.0 Violated in 1 structures by 0.00 A. Peak 1350 from c13no.peaks (2.71, 2.71, 34.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 71 + HG2 GLN 71 OK 100 100 - 100 Peak 1351 from c13no.peaks (2.45, 2.45, 34.75 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 GLN 71 + HG3 GLN 71 OK 100 100 - 100 QG GLN 82 + QG GLN 82 OK 100 100 - 100 Peak 1354 from c13no.peaks (3.98, 2.45, 34.75 ppm; 3.25 A): 3 out of 8 assignments used, quality = 0.99: * HA GLN 71 + HG3 GLN 71 OK 95 100 98 98 2.4-3.9 1348=64, 1355/1.8=61...(7) HA GLN 82 + QG GLN 82 OK 64 67 100 94 2.1-3.3 3.4=88, 2.9/1056=46...(4) HB3 SER 79 + QG GLN 82 OK 28 86 93 35 1.9-3.5 326/2934=31, 346/1052=6 HB3 SER 111 - QG GLN 82 far 0 91 0 - 5.4-10.4 HD2 PRO 75 - HG3 GLN 71 far 0 81 0 - 6.1-9.9 HD2 PRO 75 - QG GLN 82 far 0 80 0 - 7.9-11.2 HA ARG 46 - HG3 GLN 71 far 0 100 0 - 9.1-12.6 HA PRO 112 - QG GLN 82 far 0 100 0 - 9.9-13.1 Violated in 0 structures by 0.00 A. Peak 1355 from c13no.peaks (3.98, 2.71, 34.75 ppm; 3.58 A): 1 out of 3 assignments used, quality = 1.00: * HA GLN 71 + HG2 GLN 71 OK 100 100 100 100 2.7-3.7 221=99, 2.9/271=58...(8) HD2 PRO 75 - HG2 GLN 71 far 0 81 0 - 7.0-8.8 HA ARG 46 - HG2 GLN 71 far 0 100 0 - 8.9-11.7 Violated in 11 structures by 0.06 A. Peak 1358 from c13no.peaks (2.37, 2.37, 35.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 67 + HG2 GLU 67 OK 100 100 - 100 Peak 1359 from c13no.peaks (2.25, 2.25, 35.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 67 + HG3 GLU 67 OK 100 100 - 100 Peak 1360 from c13no.peaks (2.25, 2.37, 35.40 ppm; 2.44 A): 1 out of 2 assignments used, quality = 1.00: * HG3 GLU 67 + HG2 GLU 67 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLN 64 - HG2 GLU 67 far 0 60 0 - 4.3-7.8 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 4 assignments used, quality = 1.00: * QB GLU 67 + HG2 GLU 67 OK 100 100 100 100 2.1-2.3 2.5=100 HB3 GLN 64 - HG2 GLU 67 far 13 85 15 - 3.0-7.0 QB GLN 71 - HG2 GLU 67 far 0 85 0 - 5.3-7.1 HB2 PRO 112 - HG2 GLU 67 far 0 73 0 - 9.1-12.1 Violated in 0 structures by 0.00 A. Peak 1363 from c13no.peaks (4.21, 2.37, 35.40 ppm; 3.99 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 67 + HG2 GLU 67 OK 100 100 100 100 2.2-3.9 4.1=94, 191/1.8=85...(7) HA GLU 60 - HG2 GLU 67 far 0 97 0 - 8.7-10.1 Violated in 1 structures by 0.01 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 2.9-3.4 191=100, 1363/1.8=77...(8) HA GLU 60 - HG3 GLU 67 far 0 97 0 - 10.0-11.2 Violated in 0 structures by 0.00 A. Peak 1366 from c13no.peaks (2.12, 2.12, 29.25 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * QB GLU 67 + QB GLU 67 OK 100 100 - 100 HB2 GLU 60 + HB2 GLU 60 OK 97 97 - 100 HB3 GLN 64 + HB3 GLN 64 OK 51 51 - 100 Peak 1369 from c13no.peaks (4.21, 2.12, 29.25 ppm; 2.96 A): 2 out of 7 assignments used, quality = 1.00: * HA GLU 67 + QB GLU 67 OK 100 100 100 100 2.1-2.3 2.5=100 HA GLU 60 + HB2 GLU 60 OK 92 93 100 100 2.3-3.0 3.0=96, 3.0/2250=41...(14) HA2 GLY 57 - HB2 GLU 60 far 15 97 15 - 3.8-5.8 HA GLU 67 - HB3 GLN 64 far 0 68 0 - 6.7-7.5 HA GLU 60 - HB3 GLN 64 far 0 62 0 - 6.8-7.5 HA GLU 60 - QB GLU 67 far 0 97 0 - 7.2-8.2 HA GLU 53 - HB2 GLU 60 far 0 76 0 - 8.2-10.8 Violated in 0 structures by 0.00 A. Peak 1371 from c13no.peaks (2.39, 2.39, 36.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 76 + HG2 GLU 76 OK 100 100 - 100 Peak 1375 from c13no.peaks (2.22, 3.83, 61.06 ppm; 3.43 A): 1 out of 4 assignments used, quality = 1.00: * HG3 GLU 81 + HA GLU 81 OK 100 100 100 100 3.1-3.7 2907=95, 1.8/2906=58...(10) HG3 GLU 113 - HA GLU 81 far 5 100 5 - 4.2-9.3 HB2 MET 83 - HA GLU 81 far 0 100 0 - 5.3-7.2 HB VAL 77 - HA GLU 81 far 0 60 0 - 9.2-14.3 Violated in 19 structures by 0.17 A. Peak 1376 from c13no.peaks (2.42, 2.42, 37.34 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 GLU 81 + HG2 GLU 81 OK 100 100 - 100 HG2 GLU 85 + HG2 GLU 85 OK 36 36 - 100 Peak 1377 from c13no.peaks (2.22, 2.22, 37.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 81 + HG3 GLU 81 OK 100 100 - 100 Peak 1384 from c13no.peaks (2.44, 2.44, 34.75 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG GLN 82 + QG GLN 82 OK 100 100 - 100 HG3 GLN 71 + HG3 GLN 71 OK 100 100 - 100 Peak 1386 from c13no.peaks (3.12, 3.95, 58.89 ppm; 4.13 A): 1 out of 4 assignments used, quality = 0.48: HB2 PHE 92 + HA LEU 89 OK 48 56 100 86 1.8-3.0 4.1/2935=37, 2.5/3192=33...(6) HA CYS 69 - HA GLN 71 far 0 56 0 - 6.1-6.7 HD3 ARG 108 - HA GLN 82 far 0 83 0 - 8.4-17.0 HD3 ARG 108 - HA LEU 89 far 0 62 0 - 9.5-14.6 Violated in 0 structures by 0.00 A. Peak 1387 from c13no.peaks (2.39, 2.39, 37.34 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 GLU 85 + HG2 GLU 85 OK 100 100 - 100 HG2 GLU 81 + HG2 GLU 81 OK 36 36 - 100 Peak 1388 from c13no.peaks (2.26, 2.26, 37.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 85 + HG3 GLU 85 OK 100 100 - 100 Peak 1389 from c13no.peaks (4.07, 2.26, 37.34 ppm; 3.65 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 85 + HG3 GLU 85 OK 100 100 100 100 2.1-3.7 325=95, 326/1.8=83...(7) HA GLU 114 - HG3 GLU 85 far 0 93 0 - 8.5-11.5 HA ALA 63 - HG3 GLU 85 far 0 63 0 - 8.6-14.8 Violated in 1 structures by 0.00 A. Peak 1390 from c13no.peaks (4.07, 2.39, 37.34 ppm; 3.55 A): 1 out of 6 assignments used, quality = 1.00: * HA GLU 85 + HG2 GLU 85 OK 100 100 100 100 2.1-3.9 326=100, 325/1.8=76...(5) HA GLU 85 - HG2 GLU 81 far 0 65 0 - 6.0-8.6 HA ALA 63 - HG2 GLU 81 far 0 34 0 - 7.1-16.5 HA ALA 63 - HG2 GLU 85 far 0 63 0 - 8.3-14.9 HA GLU 114 - HG2 GLU 85 far 0 93 0 - 8.5-12.4 HA GLU 114 - HG2 GLU 81 far 0 56 0 - 8.6-14.1 Violated in 8 structures by 0.08 A. Peak 1399 from c13no.peaks (2.14, 2.14, 37.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG GLU 90 + QG GLU 90 OK 100 100 - 100 Peak 1402 from c13no.peaks (1.84, 1.84, 34.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 91 + HG2 GLN 91 OK 100 100 - 100 Peak 1403 from c13no.peaks (1.28, 1.28, 34.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLN 91 + HG3 GLN 91 OK 100 100 - 100 Peak 1404 from c13no.peaks (3.21, 1.84, 34.10 ppm; 5.50 A): 0 out of 1 assignment used, quality = 0.00: HD2 ARG 44 - HG2 GLN 91 far 0 65 0 - 8.0-12.5 Violated in 20 structures by 5.36 A. Peak 1405 from c13no.peaks (3.97, 1.84, 34.10 ppm; 4.93 A): 2 out of 4 assignments used, quality = 1.00: * HA GLN 91 + HG2 GLN 91 OK 100 100 100 100 3.1-3.8 3.6=100 HA PHE 92 + HG2 GLN 91 OK 67 76 100 88 2.9-5.3 3230/8284=55...(5) HA PRO 112 - HG2 GLN 91 far 0 97 0 - 7.1-10.0 HA ARG 46 - HG2 GLN 91 far 0 97 0 - 7.8-10.4 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 - 7.0-9.3 Violated in 20 structures by 3.17 A. Peak 1407 from c13no.peaks (3.97, 1.28, 34.10 ppm; 4.93 A): 2 out of 4 assignments used, quality = 1.00: * HA GLN 91 + HG3 GLN 91 OK 100 100 100 100 2.6-4.0 3.6=100 HA PHE 92 + HG3 GLN 91 OK 53 76 83 85 3.1-6.2 3230/3215=49...(4) HA ARG 46 - HG3 GLN 91 far 0 97 0 - 7.0-10.4 HA PRO 112 - HG3 GLN 91 far 0 97 0 - 7.6-11.0 Violated in 0 structures by 0.00 A. Peak 1408 from c13no.peaks (2.89, 3.97, 57.62 ppm; 5.50 A): 0 out of 2 assignments used, quality = 0.00: HB3 CYS 49 - HA GLN 91 far 0 99 0 - 7.9-10.1 HB3 HIS 51 - HA GLN 91 far 0 90 0 - 8.3-10.5 Violated in 20 structures by 2.60 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 4 assignments used, quality = 0.99: * HA GLU 99 + QG GLU 99 OK 99 100 100 99 2.6-3.4 3.4=98, 3.6/243=38...(7) HA PRO 98 - QG GLU 99 far 0 97 0 - 4.6-6.3 HA ALA 102 - QG GLU 99 far 0 85 0 - 7.2-8.1 HA PHE 50 - HG3 GLU 60 far 0 85 0 - 9.5-12.9 Violated in 6 structures by 0.01 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 - 9.9-12.2 Violated in 20 structures by 6.09 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 11 assignments used, quality = 1.00: * HA GLN 105 + QG GLN 105 OK 100 100 100 100 2.1-3.3 460=100, 3.0/1215=53...(11) QA GLY 106 - QG GLN 105 poor 14 78 28 65 2.8-5.3 4.4/460=35, 3606=22...(6) HA GLN 105 - HG2 GLN 101 far 0 68 0 - 5.2-8.2 HA PHE 92 - HG2 GLN 101 far 0 51 0 - 6.3-8.0 QA GLY 106 - HG2 GLN 101 far 0 46 0 - 7.6-10.2 HA GLN 91 - HG2 GLN 101 far 0 67 0 - 7.9-9.4 HA ARG 46 - QG GLN 405 far 0 99 0 - 8.3-42.3 HA PHE 92 - QG GLN 105 far 0 85 0 - 8.9-11.6 HA GLN 91 - QG GLN 105 far 0 100 0 - 8.9-11.8 QA GLY 127 - QG GLN 105 far 0 99 0 - 9.8-19.1 HA PRO 112 - QG GLN 105 far 0 99 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 1422 from c13no.peaks (2.44, 2.44, 34.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG GLN 107 + QG GLN 107 OK 100 100 - 100 Peak 1424 from c13no.peaks (4.33, 2.44, 34.43 ppm; 3.48 A): 1 out of 4 assignments used, quality = 1.00: * HA GLN 107 + QG GLN 107 OK 100 100 100 100 2.0-3.1 3.4=100 HA ARG 108 - QG GLN 107 far 12 96 13 - 3.4-6.1 HA LEU 122 - QG GLN 107 far 0 89 0 - 8.0-11.0 HB2 SER 111 - QG GLN 107 far 0 87 0 - 8.9-12.9 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 6 assignments used, quality = 1.00: * HA GLU 113 + HG2 GLU 113 OK 100 100 100 100 2.4-3.8 492=99, 1431/1.8=82...(17) HD3 PRO 112 - HG2 GLU 113 far 0 99 0 - 5.0-6.4 HA2 GLY 110 - HG2 GLU 113 far 0 81 0 - 6.8-10.6 HA LEU 62 - HG2 GLU 113 far 0 89 0 - 7.3-10.7 HA ARG 66 - HG2 GLU 113 far 0 100 0 - 7.5-11.2 HA LYS 80 - HG2 GLU 113 far 0 99 0 - 8.0-12.2 Violated in 10 structures by 0.03 A. Peak 1431 from c13no.peaks (3.80, 2.22, 37.66 ppm; 3.37 A): 1 out of 6 assignments used, quality = 1.00: * HA GLU 113 + HG3 GLU 113 OK 100 100 100 100 2.4-3.7 491=98, 1429/1.8=62...(15) HD3 PRO 112 - HG3 GLU 113 far 0 99 0 - 4.8-7.2 HA LEU 62 - HG3 GLU 113 far 0 89 0 - 6.3-10.9 HA2 GLY 110 - HG3 GLU 113 far 0 81 0 - 6.8-10.3 HA LYS 80 - HG3 GLU 113 far 0 99 0 - 7.2-13.4 HA ARG 66 - HG3 GLU 113 far 0 100 0 - 7.6-12.3 Violated in 11 structures by 0.15 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 13 assignments used, quality = 1.00: * HA GLU 113 + HB3 GLU 113 OK 100 100 100 100 2.3-2.5 3.0=100 HA2 GLY 110 - HB3 GLU 81 far 2 32 5 - 3.6-11.7 HD3 PRO 112 - HB3 GLU 81 far 1 45 3 - 3.7-8.3 HA GLU 113 - HB3 GLU 81 far 0 47 0 - 5.2-12.5 HA LYS 80 - HB3 GLU 81 far 0 45 0 - 5.5-6.6 HA LYS 80 - HB2 ARG 74 far 0 72 0 - 6.9-9.5 HD3 PRO 112 - HB3 GLU 113 far 0 99 0 - 7.3-7.4 HA ARG 66 - HB3 GLU 81 far 0 47 0 - 7.4-11.8 HA LEU 62 - HB3 GLU 113 far 0 89 0 - 8.4-10.1 HA ARG 66 - HB2 ARG 74 far 0 75 0 - 8.7-11.6 HA ARG 66 - HB3 GLU 113 far 0 100 0 - 9.0-11.9 HA LEU 62 - HB3 GLU 81 far 0 37 0 - 9.3-15.2 HA2 GLY 110 - HB3 GLU 113 far 0 81 0 - 9.4-10.6 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; 3.44 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 114 + HG2 GLU 114 OK 100 100 100 100 2.5-3.9 504=100, 502/1.8=77...(7) HA GLU 85 - HG2 GLU 114 far 0 93 0 - 6.6-9.0 Violated in 19 structures by 0.23 A. Peak 1446 from c13no.peaks (4.09, 2.27, 37.01 ppm; 3.48 A): 1 out of 5 assignments used, quality = 1.00: * HA GLU 114 + HG3 GLU 114 OK 100 100 100 100 2.4-3.1 502=100, 504/1.8=76...(8) HA LEU 96 - QG GLU 54 far 0 79 0 - 4.4-9.0 HD2 PRO 58 - QG GLU 54 far 0 99 0 - 5.0-7.6 HA TYR 52 - QG GLU 54 far 0 92 0 - 6.4-8.4 HA GLU 85 - HG3 GLU 114 far 0 93 0 - 8.1-10.5 Violated in 3 structures by 0.05 A. Peak 1449 from c13no.peaks (2.06, 2.06, 29.90 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 GLU 125 + HB2 GLU 125 OK 100 100 - 100 HB2 GLN 101 + HB2 GLN 101 OK 84 84 - 100 Peak 1450 from c13no.peaks (4.59, 4.59, 55.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 125 + HA GLU 125 OK 100 100 - 100 Peak 1451 from c13no.peaks (2.30, 4.59, 55.13 ppm; 4.31 A): 1 out of 3 assignments used, quality = 1.00: * QG GLU 125 + HA GLU 125 OK 100 100 100 100 2.0-3.4 3.3=100 HB2 PRO 126 - HA GLU 125 far 0 99 0 - 5.5-5.6 HG2 PRO 97 - HA GLU 125 far 0 83 0 - 9.6-15.4 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 2.4-3.0 3.0=100 HG LEU 122 - HA GLU 125 far 0 100 0 - 6.1-9.6 HB3 ARG 103 - HA GLU 125 far 0 85 0 - 8.6-13.4 Violated in 0 structures by 0.00 A. Peak 1453 from c13no.peaks (2.06, 4.59, 55.13 ppm; 5.10 A): 2 out of 3 assignments used, quality = 1.00: * HB2 GLU 125 + HA GLU 125 OK 100 100 100 100 2.3-3.0 3.0=100 QG PRO 126 + HA GLU 125 OK 98 98 100 100 3.9-4.1 2.2/4082=100...(4) QB GLU 99 - HA GLU 125 far 7 95 8 - 4.4-12.5 Violated in 0 structures by 0.00 A. Peak 1454 from c13no.peaks (1.94, 1.94, 29.90 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 125 + HB3 GLU 125 OK 100 100 - 100 HB3 GLN 101 + HB3 GLN 101 OK 61 61 - 100 Peak 1457 from c13no.peaks (4.59, 2.06, 29.90 ppm; 3.74 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 125 + HB2 GLU 125 OK 100 100 100 100 2.3-3.0 3.0=100 HA ASP 120 - HB2 GLU 125 far 0 68 0 - 6.6-11.7 HA PRO 58 - HB2 GLN 101 far 0 62 0 - 9.3-10.6 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 2 assignments used, quality = 1.00: * HA GLU 125 + QG GLU 125 OK 100 100 100 100 2.0-3.4 3.3=100 HA ASP 120 - QG GLU 125 far 0 68 0 - 6.6-10.9 Violated in 0 structures by 0.00 A. Peak 1467 from c13no.peaks (1.97, 1.97, 30.22 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 GLU 53 + HB2 GLU 53 OK 100 100 - 100 QB ARG 70 + QB ARG 70 OK 86 86 - 100 Peak 1468 from c13no.peaks (1.79, 1.79, 30.22 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 53 + HB3 GLU 53 OK 100 100 - 100 HG2 ARG 78 + HG2 ARG 78 OK 54 54 - 100 Peak 1471 from c13no.peaks (4.23, 1.79, 30.22 ppm; 3.54 A): 1 out of 4 assignments used, quality = 1.00: * HA GLU 53 + HB3 GLU 53 OK 100 100 100 100 2.2-2.8 3.0=100 HA THR 56 - HB3 GLU 53 far 0 83 0 - 5.1-6.8 HA2 GLY 57 - HB3 GLU 53 far 0 71 0 - 7.3-8.9 HA GLU 60 - HB3 GLU 53 far 0 97 0 - 9.3-11.3 Violated in 0 structures by 0.00 A. Peak 1472 from c13no.peaks (4.23, 1.97, 30.22 ppm; 3.23 A): 2 out of 5 assignments used, quality = 1.00: * HA GLU 53 + HB2 GLU 53 OK 100 100 100 100 2.2-2.7 3.0=100 HA GLU 67 + QB ARG 70 OK 50 64 100 79 2.1-3.6 2593/3.2=26, 2596/2.5=22...(7) HA THR 56 - HB2 GLU 53 far 2 83 3 - 4.1-6.8 HA2 GLY 57 - HB2 GLU 53 far 0 71 0 - 6.9-8.9 HA GLU 60 - HB2 GLU 53 far 0 97 0 - 9.4-11.5 Violated in 0 structures by 0.00 A. Peak 1473 from c13no.peaks (1.79, 4.23, 55.13 ppm; 3.66 A): 1 out of 5 assignments used, quality = 1.00: * HB3 GLU 53 + HA GLU 53 OK 100 100 100 100 2.2-2.8 3.0=100 HB3 ARG 124 - HA ALA 117 far 0 96 0 - 7.9-13.7 HB ILE 100 - HA ALA 117 far 0 70 0 - 8.5-10.5 HB ILE 100 - HA GLU 53 far 0 73 0 - 8.7-11.3 HB2 ARG 108 - HA GLU 353 far 0 65 0 - 8.8-67.6 Violated in 0 structures by 0.00 A. Peak 1475 from c13no.peaks (3.93, 4.93, 52.55 ppm; 2.59 A): 1 out of 1 assignment used, quality = 0.98: QD PRO 38 + HA ASP 37 OK 98 100 100 98 2.0-2.1 1521=95, 2.0/1522=30...(7) Violated in 1 structures by 0.04 A. Peak 1476 from c13no.peaks (3.92, 2.64, 41.87 ppm; 4.00 A): 1 out of 1 assignment used, quality = 0.98: QD PRO 38 + HB3 ASP 37 OK 98 98 100 100 2.0-3.5 1530=83, 1521/3.0=82...(7) Violated in 0 structures by 0.00 A. Peak 1477 from c13no.peaks (4.93, 2.64, 41.87 ppm; 3.35 A): 1 out of 1 assignment used, quality = 1.00: HA ASP 37 + HB3 ASP 37 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1478 from c13no.peaks (2.63, 2.79, 41.87 ppm; 2.40 A): 1 out of 2 assignments used, quality = 0.98: HB3 ASP 37 + HB2 ASP 37 OK 98 98 100 100 1.8-1.8 1.8=100 HD3 ARG 44 - HB2 ASP 37 far 0 78 0 - 9.7-13.7 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 - 7.5-11.3 Violated in 0 structures by 0.00 A. Peak 1482 from c13no.peaks (4.93, 2.79, 41.87 ppm; 3.49 A): 1 out of 1 assignment used, quality = 1.00: HA ASP 37 + HB2 ASP 37 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1483 from c13no.peaks (2.07, 2.64, 41.87 ppm; 4.80 A): 1 out of 3 assignments used, quality = 0.65: QG PRO 38 + HB3 ASP 37 OK 65 65 100 100 3.7-5.0 2.0/1476=92, 1498/1.8=87...(8) HB3 PRO 38 - HB3 ASP 37 far 15 99 15 - 5.5-6.8 HB2 GLU 41 - HB3 ASP 37 far 0 81 0 - 6.5-11.6 Violated in 5 structures by 0.03 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 9 95 10 - 4.2-11.4 Violated in 20 structures by 3.36 A. Peak 1485 from c13no.peaks (4.23, 2.72, 41.55 ppm; 3.58 A): 1 out of 3 assignments used, quality = 0.95: HA ALA 117 + HB3 ASP 120 OK 95 97 100 98 2.1-3.2 3900/1.8=71, 3899=53...(6) HA2 GLY 57 - HB3 ASP 120 far 0 76 0 - 6.1-7.9 HA GLU 60 - HB3 ASP 120 far 0 99 0 - 9.7-11.9 Violated in 0 structures by 0.00 A. Peak 1486 from c13no.peaks (2.25, 2.72, 41.55 ppm; 3.92 A): 1 out of 4 assignments used, quality = 0.87: HG2 PRO 58 + HB3 ASP 120 OK 87 96 100 91 2.5-4.1 1489/1.8=74, 1536=27...(5) HB VAL 119 - HB3 ASP 120 far 2 81 3 - 4.3-6.7 QG GLU 54 - HB3 ASP 120 far 0 92 0 - 8.5-11.7 HG3 GLU 114 - HB3 ASP 120 far 0 81 0 - 8.9-11.6 Violated in 4 structures by 0.04 A. Peak 1487 from c13no.peaks (1.52, 2.72, 41.55 ppm; 4.32 A): 1 out of 1 assignment used, quality = 1.00: QB ALA 117 + HB3 ASP 120 OK 100 100 100 100 3.7-4.7 2.1/1485=88, 1490/1.8=75...(7) Violated in 5 structures by 0.05 A. Peak 1488 from c13no.peaks (0.97, 2.72, 41.55 ppm; 4.67 A): 1 out of 1 assignment used, quality = 0.95: QG2 VAL 119 + HB3 ASP 120 OK 95 96 100 99 3.5-4.7 1491/1.8=76, 806/1494=74...(5) Violated in 1 structures by 0.00 A. Peak 1489 from c13no.peaks (2.25, 2.80, 41.55 ppm; 3.94 A): 1 out of 6 assignments used, quality = 0.88: HG2 PRO 58 + HB2 ASP 120 OK 88 99 100 89 1.8-2.5 1486/1.8=75...(4) HB VAL 119 - HB2 ASP 120 far 14 90 15 - 4.3-5.9 QG GLU 54 - HB2 ASP 120 far 0 97 0 - 7.6-10.7 HG3 GLU 114 - HB2 ASP 120 far 0 90 0 - 9.5-11.9 HG3 GLU 113 - HB2 ASP 120 far 0 57 0 - 9.7-12.1 HG2 PRO 97 - HB2 ASP 120 far 0 57 0 - 9.8-11.9 Violated in 1 structures by 0.01 A. Peak 1490 from c13no.peaks (1.52, 2.80, 41.55 ppm; 4.40 A): 1 out of 1 assignment used, quality = 0.90: QB ALA 117 + HB2 ASP 120 OK 90 100 90 100 4.4-5.4 2.1/3900=90, 1487/1.8=80...(6) Violated in 20 structures by 0.56 A. Peak 1491 from c13no.peaks (0.97, 2.80, 41.55 ppm; 4.81 A): 1 out of 1 assignment used, quality = 0.95: QG2 VAL 119 + HB2 ASP 120 OK 95 96 100 100 2.7-4.1 1488/1.8=83, 1761/3.0=75...(5) Violated in 1 structures by 0.01 A. Peak 1492 from c13no.peaks (4.23, 2.80, 41.55 ppm; 3.66 A): 1 out of 4 assignments used, quality = 0.97: HA ALA 117 + HB2 ASP 120 OK 97 97 100 100 2.9-4.0 3900=97, 1485/1.8=75...(8) HA2 GLY 57 - HB2 ASP 120 far 0 76 0 - 5.3-6.3 HA GLU 60 - HB2 ASP 120 far 0 99 0 - 9.3-10.2 HA THR 56 - HB2 ASP 120 far 0 78 0 - 9.9-10.8 Violated in 5 structures by 0.05 A. Peak 1493 from c13no.peaks (7.97, 2.72, 41.55 ppm; 3.82 A): 1 out of 3 assignments used, quality = 0.99: H GLY 121 + HB3 ASP 120 OK 99 100 100 99 2.6-3.0 1495/1.8=74, 4.3=70...(6) H ALA 115 - HB3 ASP 120 far 0 78 0 - 8.6-9.5 H VAL 104 - HB3 ASP 120 far 0 100 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 1494 from c13no.peaks (8.40, 2.72, 41.55 ppm; 3.22 A): 1 out of 1 assignment used, quality = 0.96: H ASP 120 + HB3 ASP 120 OK 96 99 100 96 2.1-2.9 804/1.8=73, 4.1=50...(7) Violated in 0 structures by 0.00 A. Peak 1495 from c13no.peaks (7.97, 2.80, 41.55 ppm; 3.83 A): 1 out of 3 assignments used, quality = 0.98: H GLY 121 + HB2 ASP 120 OK 98 100 100 99 3.0-4.1 1493/1.8=75, 4.3=71...(5) H ALA 115 - HB2 ASP 120 far 0 78 0 - 8.5-9.5 H VAL 104 - HB2 ASP 120 far 0 100 0 - 9.9-11.0 Violated in 18 structures by 0.12 A. Peak 1496 from c13no.peaks (8.40, 2.80, 41.55 ppm; 3.34 A): 1 out of 1 assignment used, quality = 0.93: H ASP 120 + HB2 ASP 120 OK 93 96 100 98 2.2-2.6 1494/1.8=73, 804=65...(6) Violated in 0 structures by 0.00 A. Peak 1497 from c13no.peaks (3.93, 2.79, 41.87 ppm; 3.87 A): 1 out of 1 assignment used, quality = 1.00: QD PRO 38 + HB2 ASP 37 OK 100 100 100 100 2.0-3.2 1529=81, 1475/3.0=81...(7) Violated in 0 structures by 0.00 A. Peak 1498 from c13no.peaks (2.07, 2.79, 41.87 ppm; 4.43 A): 1 out of 3 assignments used, quality = 0.65: QG PRO 38 + HB2 ASP 37 OK 65 65 100 100 3.6-4.6 2.0/1497=87, 1483/1.8=69...(8) HB2 GLU 41 - HB2 ASP 37 far 6 81 8 - 4.7-10.3 HB3 PRO 38 - HB2 ASP 37 far 0 99 0 - 5.4-6.0 Violated in 10 structures by 0.06 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 1.9-3.7 1555=96, 1.8/1556=79...(12) Violated in 11 structures by 0.09 A. Peak 1502 from c13no.peaks (2.28, 4.06, 46.72 ppm; 4.77 A): 2 out of 2 assignments used, quality = 0.97: HG2 PRO 40 + HA2 GLY 39 OK 96 96 100 100 4.4-5.5 2.3/1556=97, 2.3/1501=95...(14) HB2 PRO 38 + HA2 GLY 39 OK 26 96 28 100 5.4-5.7 1.8/1503=80...(9) Violated in 11 structures by 0.09 A. Peak 1503 from c13no.peaks (2.08, 4.06, 46.72 ppm; 4.63 A): 1 out of 2 assignments used, quality = 0.97: HB3 PRO 38 + HA2 GLY 39 OK 97 100 100 97 3.7-4.5 1509/1.8=52, ~640=41...(9) HB2 GLU 41 - HA2 GLY 39 lone 3 68 35 14 5.0-7.2 4.6/580=14 Violated in 0 structures by 0.00 A. Peak 1504 from c13no.peaks (1.44, 4.06, 46.72 ppm; 4.38 A): 1 out of 1 assignment used, quality = 0.91: QB ALA 42 + HA2 GLY 39 OK 91 100 98 93 2.8-4.9 1510/1.8=72, 646/3.0=57...(5) Violated in 5 structures by 0.15 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 2.1-3.2 3.7=86, 1.8/1506=71...(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 1.9-3.4 1554=98, 1501/1.8=74...(11) Violated in 0 structures by 0.00 A. Peak 1507 from c13no.peaks (2.75, 4.21, 46.72 ppm; 5.01 A): 1 out of 3 assignments used, quality = 0.98: QB PRO 40 + HA3 GLY 39 OK 98 98 100 100 4.5-5.1 2.9/1505=91, 2.9/1506=91...(12) HB3 TRP 72 - HA3 GLY 39 far 7 87 8 - 5.8-8.3 HA ARG 44 - HA3 GLY 39 far 0 96 0 - 9.4-11.0 Violated in 1 structures by 0.00 A. Peak 1508 from c13no.peaks (2.27, 4.21, 46.72 ppm; 4.84 A): 2 out of 2 assignments used, quality = 1.00: HG2 PRO 40 + HA3 GLY 39 OK 100 100 100 100 4.1-5.4 2.3/1505=95, 2.3/1506=95...(13) HB2 PRO 38 + HA3 GLY 39 OK 35 100 35 99 5.4-6.4 ~1503=61, 1.8/1509=55...(9) Violated in 1 structures by 0.01 A. Peak 1509 from c13no.peaks (2.08, 4.21, 46.72 ppm; 4.46 A): 2 out of 3 assignments used, quality = 0.99: HB3 PRO 38 + HA3 GLY 39 OK 97 100 100 97 3.7-5.3 1503/1.8=71, ~640=38...(9) HG3 PRO 40 + HA3 GLY 39 OK 57 60 95 100 4.1-5.4 2.3/1505=89, 2.3/1506=89...(13) HB2 GLU 41 - HA3 GLY 39 far 4 57 8 - 5.1-7.0 Violated in 0 structures by 0.00 A. Peak 1510 from c13no.peaks (1.44, 4.21, 46.72 ppm; 4.60 A): 1 out of 1 assignment used, quality = 0.95: QB ALA 42 + HA3 GLY 39 OK 95 100 100 95 2.9-5.3 1504/1.8=83, 646/3.0=62...(4) Violated in 15 structures by 0.29 A. Peak 1511 from c13no.peaks (2.75, 4.06, 46.72 ppm; 5.15 A): 1 out of 3 assignments used, quality = 0.98: QB PRO 40 + HA2 GLY 39 OK 98 98 100 100 4.6-5.3 2.9/1556=96, 2.9/1501=94...(14) HB3 TRP 72 - HA2 GLY 39 far 2 87 3 - 5.8-8.6 HA ARG 44 - HA2 GLY 39 far 0 96 0 - 9.2-11.1 Violated in 11 structures by 0.05 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 2.5-3.0 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 2.5-3.0 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 2 assignments used, quality = 0.82: QB ALA 42 + HB2 PRO 38 OK 82 99 88 94 3.7-5.5 1526/2.2=84, 646/4.0=49...(5) QB ALA 102 - HB2 PRO 338 far 0 100 0 - 8.3-27.5 Violated in 11 structures by 0.28 A. Peak 1518 from c13no.peaks (0.96, 2.27, 32.81 ppm; 4.57 A): 0 out of 1 assignment used, quality = 0.00: QD2 LEU 68 - HB2 PRO 38 far 0 97 0 - 7.2-16.4 Violated in 20 structures by 7.45 A. Peak 1519 from c13no.peaks (3.94, 2.08, 32.81 ppm; 3.21 A): 1 out of 7 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 2 87 3 - 4.1-6.4 HA GLN 59 - HB2 PRO 112 far 0 70 0 - 5.4-6.8 HA ALA 116 - HB2 PRO 112 far 0 78 0 - 6.1-7.1 HA LEU 65 - HB2 PRO 112 far 0 66 0 - 6.3-8.3 HA ALA 115 - HB2 PRO 112 far 0 87 0 - 7.5-8.2 HA GLN 82 - HB2 PRO 112 far 0 75 0 - 8.6-13.2 Violated in 20 structures by 0.33 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 2.0-2.1 1475=100, 1522/2.0=32...(7) Violated in 1 structures by 0.04 A. Peak 1522 from c13no.peaks (4.93, 2.04, 26.98 ppm; 3.78 A): 1 out of 2 assignments used, quality = 0.97: HA ASP 37 + QG PRO 38 OK 97 100 98 100 3.9-4.0 1475/2.0=95, 4.8/3=39...(8) HA ASP 37 - HG LEU 68 far 0 99 0 - 9.2-18.3 Violated in 20 structures by 0.28 A. Peak 1523 from c13no.peaks (4.52, 2.04, 26.98 ppm; 3.58 A): 1 out of 2 assignments used, quality = 1.00: HA PRO 38 + QG PRO 38 OK 100 100 100 100 3.5-3.5 3.5=100 HA CYS 49 - HG LEU 68 far 0 98 0 - 8.3-11.2 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 4 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 poor 10 90 28 42 3.2-5.7 2485/2.1=34, 166/2.1=10 QD PRO 38 - HG LEU 68 far 0 99 0 - 6.6-15.7 QA GLY 106 - QG PRO 338 far 0 85 0 - 9.6-18.6 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 HG3 GLU 67 - HG LEU 68 far 7 97 8 - 3.2-6.0 HB2 GLN 64 - HG LEU 68 far 2 79 3 - 3.3-5.9 HG2 PRO 40 - QG PRO 38 far 0 100 0 - 5.1-8.2 HG3 GLU 67 - QG PRO 38 far 0 99 0 - 7.3-16.1 HB2 PRO 38 - HG LEU 68 far 0 99 0 - 8.6-18.2 Violated in 0 structures by 0.00 A. Peak 1526 from c13no.peaks (1.44, 2.04, 26.98 ppm; 3.87 A): 1 out of 4 assignments used, quality = 0.79: QB ALA 42 + QG PRO 38 OK 79 100 100 79 1.8-4.5 1517/2.2=55, 646/4.8=30...(5) QB ALA 42 - HG LEU 68 far 0 99 0 - 6.9-11.2 QB ALA 102 - QG PRO 338 far 0 100 0 - 7.9-13.2 Violated in 5 structures by 0.10 A. Peak 1527 from c13no.peaks (1.52, 2.04, 26.98 ppm; 3.84 A): 1 out of 10 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 - 6.7-9.0 HG3 ARG 70 - HG LEU 68 far 0 99 0 - 6.8-10.9 HB2 ARG 44 - QG PRO 38 far 0 76 0 - 6.9-11.3 HB3 LEU 68 - QG PRO 38 far 0 97 0 - 7.0-13.5 HB2 ARG 44 - HG LEU 68 far 0 74 0 - 7.3-11.5 HG3 ARG 70 - QG PRO 38 far 0 100 0 - 9.4-16.6 HB3 LYS 80 - HG LEU 68 far 0 64 0 - 9.4-16.6 QG ARG 108 - HG LEU 368 far 0 99 0 - 9.8-38.1 Violated in 0 structures by 0.00 A. Peak 1528 from c13no.peaks (1.61, 2.04, 26.98 ppm; 3.84 A): 1 out of 11 assignments used, quality = 0.31: QB ALA 43 + HG LEU 68 OK 31 99 38 83 3.1-7.6 1633/2.1=68, ~1582=38...(4) QB ALA 43 - QG PRO 38 poor 15 100 38 41 2.9-7.0 4.6/1526=38, 5.0/803=4, ~3807=1 QG ARG 66 - HG LEU 68 far 0 79 0 - 5.7-8.4 HG LEU 45 - QG PRO 38 far 0 100 0 - 5.9-11.3 QG ARG 48 - HG LEU 68 far 0 98 0 - 6.6-10.8 QG ARG 74 - QG PRO 38 far 0 68 0 - 7.7-12.1 HG LEU 45 - HG LEU 68 far 0 99 0 - 7.7-13.7 QB ALA 95 - HG LEU 68 far 0 99 0 - 8.6-10.4 QG ARG 74 - HG LEU 68 far 0 66 0 - 9.6-12.5 QG ARG 48 - QG PRO 38 far 0 99 0 - 9.6-13.3 Violated in 19 structures by 1.85 A. Peak 1529 from c13no.peaks (2.79, 3.93, 51.25 ppm; 4.14 A): 1 out of 2 assignments used, quality = 1.00: HB2 ASP 37 + QD PRO 38 OK 100 100 100 100 2.0-3.2 1497=100, 3.0/1475=88...(7) HB3 TRP 72 - QD PRO 38 far 0 71 0 - 7.6-10.2 Violated in 0 structures by 0.00 A. Peak 1530 from c13no.peaks (2.62, 3.93, 51.25 ppm; 4.14 A): 1 out of 2 assignments used, quality = 0.93: HB3 ASP 37 + QD PRO 38 OK 93 93 100 100 2.0-3.5 1476=91, 3.0/1475=87...(7) HD3 ARG 44 - QD PRO 38 far 0 89 0 - 8.2-12.9 Violated in 0 structures by 0.00 A. Peak 1531 from c13no.peaks (2.26, 3.93, 51.25 ppm; 3.51 A): 1 out of 3 assignments used, quality = 1.00: HB2 PRO 38 + QD PRO 38 OK 100 100 100 100 2.9-2.9 2.9=100 HG2 PRO 40 - QD PRO 38 far 0 100 0 - 6.7-8.9 HG3 GLU 67 - QD PRO 38 far 0 99 0 - 7.1-16.1 Violated in 0 structures by 0.00 A. Peak 1532 from c13no.peaks (2.04, 3.93, 51.25 ppm; 2.68 A): 1 out of 3 assignments used, quality = 1.00: QG PRO 38 + QD PRO 38 OK 100 100 100 100 2.0-2.0 2.0=100 HB2 GLU 41 - QD PRO 38 far 0 99 0 - 6.0-10.2 HG LEU 68 - QD PRO 38 far 0 99 0 - 6.6-15.7 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 2 assignments used, quality = 0.99: H GLY 39 + QD PRO 38 OK 99 100 100 100 2.6-3.4 640=81, 645/2.0=58...(10) H CYS 69 - QD PRO 38 far 0 99 0 - 9.6-15.3 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 lone 3 60 43 13 1.8-6.8 1628/1629=12, 2322=1 QB GLU 67 - QB PRO 40 far 0 97 0 - 8.6-12.3 QB PRO 75 - QB PRO 40 far 0 76 0 - 9.0-10.7 Violated in 0 structures by 0.00 A. Peak 1536 from c13no.peaks (2.74, 2.27, 27.95 ppm; 3.45 A): 2 out of 4 assignments used, quality = 1.00: QB PRO 40 + HG2 PRO 40 OK 100 100 100 100 2.2-2.2 2.2=100 HB3 ASP 120 + HG2 PRO 58 OK 71 81 100 87 2.5-4.1 1.8/1489=55, 1486=49...(5) HB3 TRP 72 - HG2 PRO 40 poor 17 73 43 54 1.9-6.4 3.9/221=31, 10/1547=10...(6) HA ARG 44 - HG2 PRO 40 far 0 99 0 - 7.8-9.6 Violated in 0 structures by 0.00 A. Peak 1538 from c13no.peaks (2.74, 2.11, 27.95 ppm; 3.65 A): 1 out of 3 assignments used, quality = 1.00: QB PRO 40 + HG3 PRO 40 OK 100 100 100 100 2.2-2.2 2.2=100 HB3 TRP 72 - HG3 PRO 40 poor 17 73 38 63 1.9-6.8 3.9/222=39, 10/1546=11...(7) HA ARG 44 - HG3 PRO 40 far 0 99 0 - 7.1-10.0 Violated in 0 structures by 0.00 A. Peak 1539 from c13no.peaks (2.27, 2.11, 27.95 ppm; 2.40 A): 1 out of 5 assignments used, quality = 1.00: HG2 PRO 40 + HG3 PRO 40 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 PRO 97 - HG3 PRO 98 far 0 59 0 - 5.4-7.4 HB2 PRO 38 - HG3 PRO 40 far 0 100 0 - 5.9-10.6 QG GLU 54 - HG3 PRO 98 far 0 65 0 - 7.7-11.9 HG3 GLU 76 - HG3 PRO 40 far 0 95 0 - 9.7-14.0 Violated in 0 structures by 0.00 A. Peak 1542 from c13no.peaks (3.71, 2.27, 27.95 ppm; 3.48 A): 1 out of 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 - 6.5-8.0 HD2 PRO 126 - HG2 PRO 58 far 0 61 0 - 9.5-16.3 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 2.3-3.0 2.3=100 Violated in 0 structures by 0.00 A. Peak 1545 from c13no.peaks (3.85, 2.11, 27.95 ppm; 2.95 A): 2 out of 3 assignments used, quality = 1.00: HD2 PRO 40 + HG3 PRO 40 OK 100 100 100 100 2.3-3.0 2.3=100 HD3 PRO 98 + HG3 PRO 98 OK 57 57 100 100 2.3-2.7 2.3=100 QA GLY 128 - HG3 PRO 98 far 0 61 0 - 5.7-22.6 Violated in 0 structures by 0.00 A. Peak 1546 from c13no.peaks (4.70, 2.11, 27.95 ppm; 3.76 A): 1 out of 1 assignment used, quality = 0.98: HA PRO 40 + HG3 PRO 40 OK 98 99 100 99 3.9-4.0 3.8=93, 1547/1.8=71...(6) Violated in 20 structures by 0.20 A. Peak 1547 from c13no.peaks (4.70, 2.27, 27.95 ppm; 3.84 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 40 + HG2 PRO 40 OK 100 100 100 100 3.9-4.0 3.8=99, 1546/1.8=76...(7) Violated in 20 structures by 0.08 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): 1 out of 2 assignments used, quality = 0.23: HB2 ASP 37 + HD3 PRO 40 OK 23 76 60 50 4.0-8.1 642/641=50 HB3 TRP 72 - HD3 PRO 40 poor 14 99 40 36 4.1-7.4 ~230=12, ~227=12...(6) Violated in 12 structures by 1.37 A. Peak 1551 from c13no.peaks (2.27, 3.70, 50.93 ppm; 3.44 A): 1 out of 2 assignments used, quality = 1.00: HG2 PRO 40 + HD3 PRO 40 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 PRO 38 - HD3 PRO 40 far 0 100 0 - 5.6-8.4 Violated in 0 structures by 0.00 A. Peak 1552 from c13no.peaks (2.77, 3.85, 50.93 ppm; 4.23 A): 0 out of 3 assignments used, quality = 0.00: HB3 TRP 72 - HD2 PRO 40 far 17 99 18 - 4.5-7.6 HB2 ASP 37 - HD2 PRO 40 far 0 76 0 - 5.4-8.4 QB TYR 52 - HD3 PRO 98 far 0 87 0 - 7.8-9.4 Violated in 20 structures by 1.03 A. Peak 1553 from c13no.peaks (2.28, 3.85, 50.93 ppm; 3.24 A): 2 out of 9 assignments used, quality = 0.96: HG2 PRO 40 + HD2 PRO 40 OK 95 95 100 100 2.3-3.0 2.3=100 QG GLU 125 + HD2 PRO 126 OK 25 48 73 71 1.9-4.8 4.5=36, 3.3/4083=27...(5) HG2 PRO 97 - HD3 PRO 98 far 17 97 18 - 4.0-5.6 HB2 PRO 38 - HD2 PRO 40 far 2 95 3 - 3.9-8.7 QG GLU 54 - HD3 PRO 98 far 0 85 0 - 5.4-9.9 QG GLU 125 - HD3 PRO 98 far 0 68 0 - 6.6-17.1 QG GLU 54 - HD2 PRO 126 far 0 63 0 - 8.0-14.7 HB VAL 119 - HD3 PRO 98 far 0 93 0 - 9.2-12.1 HG2 PRO 58 - HD2 PRO 126 far 0 58 0 - 9.5-16.3 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 1.9-3.4 1506=99, 1.8/1501=75...(11) 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 4 assignments used, quality = 1.00: HA2 GLY 39 + HD3 PRO 40 OK 100 100 100 100 1.9-3.7 1501=100, 1556/1.8=80...(12) HA ALA 42 - HD3 PRO 40 far 0 99 0 - 7.2-8.6 HA ALA 43 - HD3 PRO 40 far 0 85 0 - 7.9-9.1 HA LEU 68 - HD3 PRO 40 far 0 100 0 - 8.3-13.9 Violated in 10 structures by 0.06 A. Peak 1556 from c13no.peaks (4.07, 3.85, 50.93 ppm; 3.24 A): 1 out of 6 assignments used, quality = 1.00: HA2 GLY 39 + HD2 PRO 40 OK 100 100 100 100 2.5-3.3 3.7=66, 1.8/1557=63...(13) HA LEU 96 - HD3 PRO 98 far 0 97 0 - 6.6-6.8 HA ALA 42 - HD2 PRO 40 far 0 99 0 - 6.8-8.6 HA ALA 43 - HD2 PRO 40 far 0 85 0 - 7.8-9.1 HA LEU 68 - HD2 PRO 40 far 0 100 0 - 9.3-14.6 HD2 PRO 58 - HD2 PRO 126 far 0 46 0 - 9.9-16.1 Violated in 2 structures by 0.01 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 2.1-3.2 3.7=82, 1.8/1556=79...(13) HA GLU 53 - HD3 PRO 98 far 0 87 0 - 7.3-10.3 HA LEU 118 - HD2 PRO 126 far 0 44 0 - 8.6-14.5 HA ALA 117 - HD2 PRO 126 far 0 50 0 - 8.8-17.1 Violated in 0 structures by 0.00 A. Peak 1558 from c13no.peaks (7.98, 3.70, 50.93 ppm; 4.71 A): 1 out of 3 assignments used, quality = 0.89: H GLU 41 + HD3 PRO 40 OK 89 92 100 97 2.6-3.9 1560/1.8=79, 1562/2.3=74...(5) H LEU 73 - HD3 PRO 40 far 0 93 0 - 7.5-9.5 H ARG 70 - HD3 PRO 40 far 0 90 0 - 9.6-13.6 Violated in 0 structures by 0.00 A. Peak 1559 from c13no.peaks (8.59, 3.70, 50.93 ppm; 4.69 A): 1 out of 1 assignment used, quality = 0.99: H GLY 39 + HD3 PRO 40 OK 99 99 100 100 3.6-4.2 641=98, 3.0/1501=85...(14) Violated in 0 structures by 0.00 A. Peak 1560 from c13no.peaks (7.98, 3.85, 50.93 ppm; 4.72 A): 1 out of 5 assignments used, quality = 0.89: H GLU 41 + HD2 PRO 40 OK 89 92 100 97 2.6-3.9 1558/1.8=79, 1562/2.3=74...(4) H ARG 124 - HD2 PRO 126 poor 13 48 28 - 4.0-7.5 H GLY 121 - HD2 PRO 126 far 0 68 0 - 5.8-12.7 H LEU 73 - HD2 PRO 40 far 0 93 0 - 7.5-9.5 H VAL 104 - HD3 PRO 98 far 0 91 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 1561 from c13no.peaks (8.59, 3.85, 50.93 ppm; 4.68 A): 1 out of 1 assignment used, quality = 0.99: H GLY 39 + HD2 PRO 40 OK 99 99 100 100 2.7-4.9 641/1.8=93, 4.8=91...(14) Violated in 10 structures by 0.07 A. Peak 1562 from c13no.peaks (7.97, 2.11, 27.95 ppm; 4.62 A): 1 out of 3 assignments used, quality = 0.97: H GLU 41 + HG3 PRO 40 OK 97 98 100 98 2.2-4.2 3.6/1546=71, 1558/2.3=70...(5) H LEU 73 - HG3 PRO 40 far 4 83 5 - 5.3-7.9 H ARG 70 - HG3 PRO 40 far 0 97 0 - 8.6-12.5 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 2 assignments used, quality = 0.00: H GLN 101 - HG3 PRO 98 far 0 58 0 - 6.6-7.4 H GLY 127 - HG3 PRO 98 far 0 47 0 - 9.4-21.9 Violated in 20 structures by 2.67 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): 2 out of 6 assignments used, quality = 1.00: H GLU 41 + HG2 PRO 40 OK 98 100 100 99 2.2-4.1 1562/1.8=73, 3.6/1547=66...(5) H GLY 121 + HG2 PRO 58 OK 89 99 93 97 4.6-5.1 1317=73, 1495/1489=57...(4) H LEU 73 - HG2 PRO 40 far 2 68 3 - 5.3-8.1 H ALA 115 - HG2 PRO 58 far 0 83 0 - 8.0-8.9 H ARG 70 - HG2 PRO 40 far 0 100 0 - 8.6-12.8 H VAL 104 - HG2 PRO 58 far 0 99 0 - 8.7-10.3 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 2 assignments used, quality = 0.99: HD1 TRP 72 + QB PRO 40 OK 99 99 100 100 1.9-4.1 221/2.2=94, 51/2.2=91...(11) HZ PHE 47 - QB PRO 40 far 0 100 0 - 8.9-11.3 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 3.0-3.4 3.6=100 H ARG 70 - QB PRO 40 far 0 100 0 - 6.4-9.2 Violated in 0 structures by 0.00 A. Peak 1571 from c13no.peaks (1.80, 2.19, 35.07 ppm; 3.84 A): 1 out of 3 assignments used, quality = 1.00: HB3 GLU 41 + HG3 GLU 41 OK 100 100 100 100 2.3-2.7 3.0=100 QB ARG 48 - HG3 GLU 41 far 0 95 0 - 8.6-11.6 QE MET 83 - HG3 GLU 41 far 0 78 0 - 10.0-14.5 Violated in 0 structures by 0.00 A. Peak 1572 from c13no.peaks (4.47, 2.19, 35.07 ppm; 4.34 A): 1 out of 1 assignment used, quality = 1.00: HA GLU 41 + HG3 GLU 41 OK 100 100 100 100 3.6-4.2 4.0=100 Violated in 0 structures by 0.00 A. Peak 1573 from c13no.peaks (4.47, 2.32, 35.07 ppm; 4.72 A): 1 out of 1 assignment used, quality = 1.00: HA GLU 41 + HG2 GLU 41 OK 100 100 100 100 3.6-4.2 4.0=100 Violated in 0 structures by 0.00 A. Peak 1576 from c13no.peaks (7.55, 4.05, 55.20 ppm; 4.03 A): 2 out of 2 assignments used, quality = 0.98: H ARG 46 + HA ALA 43 OK 95 100 100 95 3.2-3.7 664/1584=64, 127/3.6=47...(6) H ARG 46 + HA ALA 42 OK 67 95 78 91 4.0-5.2 665/1583=59, 669/1581=47...(7) Violated in 0 structures by 0.00 A. Peak 1577 from c13no.peaks (7.87, 4.05, 55.20 ppm; 3.22 A): 3 out of 6 assignments used, quality = 1.00: H ALA 42 + HA ALA 42 OK 96 96 100 100 2.8-2.9 2.9=100 H ALA 43 + HA ALA 43 OK 90 90 100 100 2.8-2.9 3.0=100 H ALA 43 + HA ALA 42 OK 76 83 100 91 3.4-3.6 3.6=73, 698/2.1=59...(4) H ALA 42 - HA ALA 43 far 0 100 0 - 4.9-5.4 HE21 GLN 71 - HA ALA 43 far 0 97 0 - 5.6-9.7 HE21 GLN 71 - HA ALA 42 far 0 90 0 - 9.6-14.5 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 = 0.94: H LEU 45 + HA ALA 43 OK 79 87 100 91 3.9-4.7 124/3.6=51, 680=44...(5) H LEU 45 + HA ALA 42 OK 74 79 100 94 3.4-4.1 685/1583=54, 688/1581=49...(7) Violated in 0 structures by 0.00 A. Peak 1579 from c13no.peaks (8.45, 4.05, 55.20 ppm; 4.28 A): 2 out of 2 assignments used, quality = 0.91: H ARG 44 + HA ALA 43 OK 73 73 100 100 3.4-3.6 3.6=100 H ARG 44 + HA ALA 42 OK 65 66 100 98 4.0-4.7 121/3.6=64, 579/2.9=63...(8) Violated in 0 structures by 0.00 A. Peak 1580 from c13no.peaks (3.24, 4.06, 55.20 ppm; 4.26 A): 2 out of 5 assignments used, quality = 0.94: QD ARG 46 + HA ALA 43 OK 83 84 100 98 2.0-3.8 2.3/1584=76, ~1627=50...(7) QD ARG 46 + HA ALA 42 OK 62 92 83 82 3.4-6.1 1797/2.1=44, 694/3.6=39...(5) HB2 PHE 50 - HA ALA 43 far 0 75 0 - 7.3-10.0 HD2 ARG 70 - HA ALA 43 far 0 90 0 - 9.0-12.2 HA LEU 73 - HA ALA 43 far 0 95 0 - 9.3-12.4 Violated in 0 structures by 0.00 A. Peak 1581 from c13no.peaks (0.82, 4.05, 55.20 ppm; 3.59 A): 1 out of 3 assignments used, quality = 0.89: QD1 LEU 45 + HA ALA 42 OK 89 94 98 97 1.9-4.0 1948=84, 3.1/1583=52...(7) QD1 LEU 45 - HA ALA 43 far 7 99 8 - 3.7-7.0 Violated in 4 structures by 0.05 A. Peak 1582 from c13no.peaks (0.97, 4.05, 55.20 ppm; 4.29 A): 1 out of 5 assignments used, quality = 0.52: QD2 LEU 68 + HA ALA 43 OK 52 100 55 95 4.0-7.9 2504/2.1=90, ~1528=35 QD2 LEU 68 - HA ALA 42 far 0 95 0 - 7.9-11.6 QD2 LEU 87 - HA ALA 42 far 0 53 0 - 8.0-12.1 QD2 LEU 87 - HA ALA 43 far 0 60 0 - 8.0-10.7 Violated in 18 structures by 1.24 A. Peak 1583 from c13no.peaks (1.76, 4.05, 55.20 ppm; 3.66 A): 1 out of 6 assignments used, quality = 0.74: HB2 LEU 45 + HA ALA 42 OK 74 95 98 81 2.4-4.5 3.1/1581=55, 685/680=23...(6) HB2 LEU 45 - HA ALA 43 far 0 100 0 - 4.6-6.3 QB ARG 48 - HA ALA 43 far 0 78 0 - 6.8-8.4 QB ARG 48 - HA ALA 42 far 0 71 0 - 7.1-8.9 HG2 ARG 70 - HA ALA 43 far 0 90 0 - 8.8-12.3 Violated in 8 structures by 0.13 A. Peak 1584 from c13no.peaks (1.93, 4.05, 55.20 ppm; 3.57 A): 1 out of 3 assignments used, quality = 0.85: QB ARG 46 + HA ALA 43 OK 85 99 100 86 2.1-3.1 1627/2.1=50, 664/1576=26...(6) QB ARG 46 - HA ALA 42 far 2 93 3 - 4.4-5.9 HB2 ARG 74 - HA ALA 43 far 0 97 0 - 9.8-14.4 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 = 0.29: HG2 GLU 41 + HA ALA 42 OK 29 66 100 44 3.9-4.9 ~701=44 HB2 PRO 38 - HA ALA 42 far 0 63 0 - 6.1-8.7 HB2 PRO 38 - HA ALA 43 far 0 71 0 - 6.1-11.1 HG2 GLU 41 - HA ALA 43 far 0 73 0 - 7.1-8.6 HG2 PRO 40 - HA ALA 42 far 0 63 0 - 7.3-9.1 HG2 PRO 40 - HA ALA 43 far 0 71 0 - 8.2-9.6 HB2 GLN 64 - HA ALA 43 far 0 98 0 - 9.0-12.9 Violated in 5 structures by 0.00 A. Peak 1586 from c13no.peaks (0.87, 4.13, 55.31 ppm; 4.27 A): 1 out of 5 assignments used, quality = 0.95: QQG VAL 104 + HA ALA 102 OK 95 100 98 97 4.0-4.7 1211/3.0=64, 1219/513=64...(6) QD1 LEU 122 - HA ALA 102 far 10 100 10 - 4.7-7.1 QG2 ILE 100 - HA ALA 102 far 0 65 0 - 6.2-7.6 QD2 LEU 122 - HA ALA 102 far 0 100 0 - 6.7-9.0 QD1 ILE 100 - HA ALA 102 far 0 99 0 - 7.7-8.1 Violated in 12 structures by 0.09 A. Peak 1587 from c13no.peaks (2.09, 4.13, 55.31 ppm; 3.46 A): 1 out of 4 assignments used, quality = 0.96: QB GLN 105 + HA ALA 102 OK 96 99 100 97 2.1-4.0 2.1/1588=51, 1216/513=47...(10) HG3 PRO 97 - HA ALA 102 far 0 97 0 - 8.0-10.3 HG3 PRO 98 - HA ALA 102 far 0 95 0 - 8.1-9.9 HG2 PRO 109 - HA ALA 102 far 0 89 0 - 9.5-11.7 Violated in 3 structures by 0.09 A. Peak 1588 from c13no.peaks (2.38, 4.13, 55.31 ppm; 4.13 A): 1 out of 3 assignments used, quality = 0.76: QG GLN 105 + HA ALA 102 OK 76 76 100 100 2.0-3.5 2.1/1587=86, 4097/2.1=76...(10) HG2 GLN 101 - HA ALA 102 far 15 100 15 - 3.8-6.0 HB2 PRO 98 - HA ALA 102 far 0 78 0 - 5.9-8.1 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 - 8.7-9.8 Violated in 20 structures by 5.31 A. Peak 1591 from c13no.peaks (7.26, 4.13, 55.31 ppm; 4.87 A): 1 out of 1 assignment used, quality = 0.99: HE21 GLN 105 + HA ALA 102 OK 99 99 100 100 2.7-4.1 496=99, 2.3/1588=87...(9) Violated in 0 structures by 0.00 A. Peak 1592 from c13no.peaks (7.37, 4.13, 55.31 ppm; 4.20 A): 1 out of 2 assignments used, quality = 0.93: H ARG 103 + HA ALA 102 OK 93 93 100 100 3.4-3.5 3.6=100 H ILE 100 - HA ALA 102 far 0 98 0 - 6.3-7.0 Violated in 0 structures by 0.00 A. Peak 1593 from c13no.peaks (8.08, 4.13, 55.31 ppm; 3.68 A): 2 out of 2 assignments used, quality = 1.00: H ALA 102 + HA ALA 102 OK 100 100 100 100 2.7-2.9 3.0=100 H GLY 106 + HA ALA 102 OK 74 92 95 85 3.4-4.6 3.7/1587=49, 522=34...(4) Violated in 0 structures by 0.00 A. Peak 1594 from c13no.peaks (8.58, 4.13, 55.31 ppm; 4.30 A): 1 out of 1 assignment used, quality = 1.00: H GLN 105 + HA ALA 102 OK 100 100 100 100 3.5-4.3 513=98, 1216/1587=77...(9) Violated in 1 structures by 0.00 A. Peak 1595 from c13no.peaks (0.28, 1.89, 19.36 ppm; 4.50 A): 1 out of 1 assignment used, quality = 0.97: QD2 LEU 62 + QB ALA 61 OK 97 100 98 100 3.2-5.2 8215/8145=78, 888/882=75...(15) Violated in 5 structures by 0.06 A. Peak 1596 from c13no.peaks (0.50, 1.89, 19.36 ppm; 4.48 A): 1 out of 1 assignment used, quality = 0.82: QD1 LEU 62 + QB ALA 61 OK 82 87 95 100 2.4-5.3 2.1/1595=74, 889/882=71...(10) Violated in 5 structures by 0.07 A. Peak 1597 from c13no.peaks (0.59, 1.89, 19.36 ppm; 4.63 A): 1 out of 1 assignment used, quality = 0.96: QD2 LEU 65 + QB ALA 61 OK 96 96 100 100 3.6-5.4 2.1/1598=91, 281/277=68...(10) Violated in 11 structures by 0.16 A. Peak 1598 from c13no.peaks (0.75, 1.89, 19.36 ppm; 3.82 A): 1 out of 3 assignments used, quality = 0.99: QD1 LEU 65 + QB ALA 61 OK 99 100 100 99 2.3-3.7 2.1/1597=51, 284/277=50...(12) QD2 LEU 89 - QB ALA 61 far 0 93 0 - 6.7-9.0 QD1 LEU 87 - QB ALA 61 far 0 96 0 - 7.9-11.6 Violated in 0 structures by 0.00 A. Peak 1599 from c13no.peaks (1.00, 1.89, 19.36 ppm; 4.22 A): 2 out of 4 assignments used, quality = 0.83: QG2 VAL 119 + QB ALA 61 OK 74 93 83 96 4.5-5.2 8189/233=63, 250/244=52...(7) HG LEU 65 + QB ALA 61 OK 35 83 43 98 3.6-6.2 2.1/1598=81, 2.1/1597=63...(7) QD2 LEU 68 - QB ALA 61 far 0 60 0 - 6.3-8.6 QD2 LEU 87 - QB ALA 61 far 0 100 0 - 8.3-11.8 Violated in 15 structures by 0.30 A. Peak 1600 from c13no.peaks (1.30, 1.89, 19.36 ppm; 3.54 A): 1 out of 3 assignments used, quality = 0.92: QG2 THR 56 + QB ALA 61 OK 92 93 100 99 1.8-3.5 1768=68, 894/2.9=50...(10) HB3 LEU 62 - QB ALA 61 far 4 89 5 - 4.0-5.3 HG3 GLN 91 - QB ALA 61 far 0 87 0 - 5.3-8.2 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 2 assignments used, quality = 0.00: QB ALA 55 - QB ALA 61 far 0 97 0 - 5.9-6.9 QB ALA 115 - QB ALA 61 far 0 87 0 - 6.0-7.2 Violated in 20 structures by 2.47 A. Peak 1602 from c13no.peaks (2.76, 1.89, 19.36 ppm; 4.85 A): 1 out of 1 assignment used, quality = 0.68: QB TYR 52 + QB ALA 61 OK 68 68 100 100 1.8-3.0 2.1/1665=98, 3.9/233=78...(7) Violated in 0 structures by 0.00 A. Peak 1603 from c13no.peaks (3.80, 1.89, 19.36 ppm; 4.32 A): 1 out of 8 assignments used, quality = 0.80: HA LEU 62 + QB ALA 61 OK 80 81 100 100 3.7-3.9 2.9/882=84, 2368/1598=51...(11) HD3 PRO 58 - QB ALA 61 far 0 95 0 - 5.3-5.6 HA GLU 54 - QB ALA 61 far 0 60 0 - 5.3-5.8 HD2 PRO 97 - QB ALA 61 far 0 90 0 - 6.1-7.2 HA GLU 113 - QB ALA 61 far 0 100 0 - 7.4-8.9 HA ARG 66 - QB ALA 61 far 0 100 0 - 8.0-9.5 HD3 PRO 112 - QB ALA 61 far 0 100 0 - 8.8-10.0 HA3 GLY 94 - QB ALA 61 far 0 93 0 - 8.8-10.0 Violated in 0 structures by 0.00 A. Peak 1604 from c13no.peaks (3.97, 1.89, 19.36 ppm; 4.42 A): 2 out of 4 assignments used, quality = 0.88: HA PHE 92 + QB ALA 61 OK 69 71 100 98 3.6-5.1 84/266=53, 3230/1598=47...(10) HA GLN 59 + QB ALA 61 OK 62 96 65 99 4.8-5.4 877/882=75, 3.6/1671=62...(8) HA PRO 112 - QB ALA 61 far 0 96 0 - 6.6-7.7 HA GLN 91 - QB ALA 61 far 0 100 0 - 7.5-8.8 Violated in 9 structures by 0.06 A. Peak 1605 from c13no.peaks (4.61, 1.89, 19.36 ppm; 3.39 A): 1 out of 1 assignment used, quality = 0.94: HA PRO 58 + QB ALA 61 OK 94 100 100 95 2.4-2.9 46/233=52, 42/244=43...(7) Violated in 0 structures by 0.00 A. Peak 1606 from c13no.peaks (2.33, 1.89, 19.36 ppm; 4.09 A): 1 out of 3 assignments used, quality = 0.59: HG3 GLU 60 + QB ALA 61 OK 59 63 100 95 3.6-4.7 3.0/1607=36, 5.1/1671=36...(9) HB VAL 88 - QB ALA 61 far 0 100 0 - 6.5-10.0 QG GLU 99 - QB ALA 61 far 0 96 0 - 8.5-10.6 Violated in 19 structures by 0.24 A. Peak 1607 from c13no.peaks (2.14, 1.89, 19.36 ppm; 3.58 A): 2 out of 9 assignments used, quality = 0.95: HB2 GLU 60 + QB ALA 61 OK 82 92 93 97 3.7-5.3 891/2.9=51, 3.0/1606=46...(8) QG GLU 53 + QB ALA 61 OK 74 96 95 81 3.5-4.1 2078/1600=40...(5) HB3 GLN 64 - QB ALA 61 far 0 100 0 - 4.8-6.6 QB GLU 67 - QB ALA 61 far 0 85 0 - 7.6-8.3 HB2 LEU 68 - QB ALA 61 far 0 78 0 - 8.1-10.0 HB2 LEU 118 - QB ALA 61 far 0 83 0 - 9.2-11.7 QB GLU 85 - QB ALA 61 far 0 87 0 - 9.5-12.2 QB GLU 114 - QB ALA 61 far 0 65 0 - 9.7-11.0 QG GLU 90 - QB ALA 61 far 0 100 0 - 9.9-11.3 Violated in 1 structures by 0.01 A. Peak 1608 from c13no.peaks (2.22, 1.89, 19.36 ppm; 4.05 A): 0 out of 2 assignments used, quality = 0.00: HG3 PRO 58 - QB ALA 61 far 0 65 0 - 5.4-5.9 HG3 GLU 113 - QB ALA 61 far 0 100 0 - 8.1-11.6 Violated in 20 structures by 1.66 A. Peak 1609 from c13no.peaks (0.54, 0.90, 19.22 ppm; 2.93 A): 1 out of 1 assignment used, quality = 0.58: QD1 LEU 96 + QG2 ILE 100 OK 58 100 60 97 1.7-4.8 2.1/3465=54, 3463/2.1=28...(20) Violated in 19 structures by 0.87 A. Peak 1610 from c13no.peaks (1.12, 0.90, 19.22 ppm; 3.07 A): 1 out of 1 assignment used, quality = 0.51: QG1 VAL 119 + QG2 ILE 100 OK 51 63 98 84 1.8-3.4 3951/1609=28...(14) Violated in 3 structures by 0.02 A. Peak 1611 from c13no.peaks (1.57, 0.90, 19.22 ppm; 3.20 A): 2 out of 3 assignments used, quality = 1.00: HG12 ILE 100 + QG2 ILE 100 OK 99 99 100 100 2.2-3.2 3.2=100 HB3 LEU 122 + QG2 ILE 100 OK 46 100 78 59 2.1-4.4 1327/1675=24...(11) HB2 LEU 96 - QG2 ILE 100 far 3 65 5 - 2.9-6.5 Violated in 0 structures by 0.00 A. Peak 1612 from c13no.peaks (2.03, 0.90, 19.22 ppm; 3.51 A): 1 out of 6 assignments used, quality = 0.84: QB GLU 99 + QG2 ILE 100 OK 84 92 95 96 3.1-5.3 2.1/1613=55, 3453/4.0=34...(13) QB GLU 54 - QG2 ILE 100 far 5 95 5 - 2.6-7.0 HB2 GLN 101 - QG2 ILE 100 far 0 68 0 - 4.5-6.1 HB3 PRO 97 - QG2 ILE 100 far 0 100 0 - 4.7-6.6 HB2 GLU 125 - QG2 ILE 100 far 0 63 0 - 4.7-10.0 HG3 GLN 101 - QG2 ILE 100 far 0 78 0 - 5.7-7.9 Violated in 14 structures by 0.31 A. Peak 1613 from c13no.peaks (2.33, 0.90, 19.22 ppm; 4.03 A): 1 out of 5 assignments used, quality = 0.95: QG GLU 99 + QG2 ILE 100 OK 95 96 100 100 2.1-4.4 2.1/1612=83, 3477/3.2=56...(12) QG GLU 125 - QG2 ILE 100 far 0 78 0 - 4.9-8.7 QB GLN 107 - QG2 ILE 100 far 0 65 0 - 5.8-8.4 HB2 PRO 126 - QG2 ILE 100 far 0 93 0 - 7.5-13.0 HG3 GLU 60 - QG2 ILE 100 far 0 63 0 - 9.3-12.8 Violated in 6 structures by 0.04 A. Peak 1614 from c13no.peaks (3.24, 0.90, 19.22 ppm; 3.92 A): 2 out of 3 assignments used, quality = 1.00: HD3 PRO 97 + QG2 ILE 100 OK 100 100 100 100 3.7-4.6 2728/3.0=68, 3378/2.1=63...(27) QD ARG 103 + QG2 ILE 100 OK 79 100 85 93 2.5-5.9 3551/3.2=37, 3546=31...(14) QD ARG 124 - QG2 ILE 100 far 0 87 0 - 6.5-9.4 Violated in 3 structures by 0.01 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 7 assignments used, quality = 0.00: HD2 PRO 97 - QG2 ILE 100 far 6 81 8 - 2.9-5.8 HA VAL 104 - QG2 ILE 100 far 5 100 5 - 4.5-7.5 HD3 PRO 58 - QG2 ILE 100 far 0 87 0 - 5.6-7.2 HD2 PRO 126 - QG2 ILE 100 far 0 71 0 - 7.4-11.0 HA3 GLY 94 - QG2 ILE 100 far 0 98 0 - 7.8-11.1 HA LEU 62 - QG2 ILE 100 far 0 90 0 - 9.4-11.4 HA GLU 113 - QG2 ILE 100 far 0 100 0 - 9.7-11.2 Violated in 19 structures by 0.65 A. Peak 1617 from c13no.peaks (4.02, 0.90, 19.22 ppm; 3.16 A): 1 out of 3 assignments used, quality = 0.97: HA ILE 100 + QG2 ILE 100 OK 97 97 100 100 2.0-2.4 3.2=97, 2732/3.0=44...(27) HA PHE 92 - QG2 ILE 100 far 0 60 0 - 7.1-9.8 HA GLU 90 - QG2 ILE 100 far 0 90 0 - 9.6-13.1 Violated in 0 structures by 0.00 A. Peak 1618 from c13no.peaks (0.28, 1.25, 18.25 ppm; 3.44 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 62 + QB ALA 116 OK 99 99 100 100 2.9-3.7 2.1/1619=75, 8208=65...(19) Violated in 17 structures by 0.14 A. Peak 1619 from c13no.peaks (0.49, 1.25, 18.25 ppm; 3.07 A): 1 out of 1 assignment used, quality = 0.99: QD1 LEU 62 + QB ALA 116 OK 99 99 100 100 1.6-1.8 8301=91, 2.1/1618=54...(28) Violated in 0 structures by 0.00 A. Peak 1620 from c13no.peaks (2.08, 1.25, 18.25 ppm; 3.23 A): 3 out of 7 assignments used, quality = 1.00: HB3 PRO 58 + QB ALA 116 OK 99 100 100 100 1.7-3.7 2138=67, 2.3/1621=55...(17) QB GLN 59 + QB ALA 116 OK 30 57 55 94 3.7-4.8 2.5/1622=50, 2.5/2206=35...(9) HB2 PRO 112 + QB ALA 116 OK 26 87 43 71 3.9-4.6 3752/1618=30...(5) HG2 PRO 109 - QB ALA 116 far 0 68 0 - 6.5-8.1 QB GLN 105 - QB ALA 116 far 0 92 0 - 9.1-11.4 HB2 GLN 101 - QB ALA 116 far 0 76 0 - 9.5-11.2 HG3 PRO 97 - QB ALA 116 far 0 83 0 - 9.9-10.9 Violated in 3 structures by 0.01 A. Peak 1621 from c13no.peaks (2.24, 1.25, 18.25 ppm; 3.50 A): 1 out of 8 assignments used, quality = 0.85: HG2 PRO 58 + QB ALA 116 OK 85 89 98 99 2.8-4.0 2.3/2138=59, 2.3/2132=49...(13) HB VAL 119 - QB ALA 116 far 12 68 18 - 4.1-6.5 HG3 GLU 113 - QB ALA 116 far 2 83 3 - 4.2-5.8 HG3 GLU 114 - QB ALA 116 far 0 68 0 - 6.0-6.4 HB2 LEU 89 - QB ALA 116 far 0 78 0 - 6.8-9.7 HG3 GLU 85 - QB ALA 116 far 0 92 0 - 7.3-10.8 HG3 GLU 81 - QB ALA 116 far 0 73 0 - 8.0-14.4 QG GLU 54 - QB ALA 116 far 0 83 0 - 8.8-10.5 Violated in 16 structures by 0.17 A. Peak 1622 from c13no.peaks (2.42, 1.25, 18.25 ppm; 3.59 A): 1 out of 5 assignments used, quality = 0.46: HG3 GLN 59 + QB ALA 116 OK 46 71 65 99 3.7-5.3 2.5/8137=71, 1.8/2206=50...(8) HG2 GLU 81 - QB ALA 116 far 0 99 0 - 7.3-13.9 HG2 GLU 60 - QB ALA 116 far 0 87 0 - 7.9-9.5 QG GLN 107 - QB ALA 116 far 0 93 0 - 8.0-10.1 QG GLN 105 - QB ALA 116 far 0 73 0 - 9.7-11.7 Violated in 20 structures by 0.66 A. Peak 1623 from c13no.peaks (3.81, 1.25, 18.25 ppm; 3.20 A): 1 out of 9 assignments used, quality = 0.91: HA GLU 113 + QB ALA 116 OK 91 92 100 99 2.4-2.9 3842=70, 3837/1619=35...(13) HD3 PRO 58 - QB ALA 116 far 0 100 0 - 4.6-5.2 HD3 PRO 112 - QB ALA 116 far 0 99 0 - 6.6-7.1 HA GLU 81 - QB ALA 116 far 0 83 0 - 7.2-11.5 HA VAL 104 - QB ALA 116 far 0 90 0 - 7.7-9.0 HA GLU 54 - QB ALA 116 far 0 87 0 - 8.2-9.5 HA ARG 66 - QB ALA 116 far 0 95 0 - 8.5-9.8 HD2 PRO 97 - QB ALA 116 far 0 100 0 - 8.8-10.2 HA2 GLY 110 - QB ALA 116 far 0 99 0 - 9.5-9.8 Violated in 0 structures by 0.00 A. Peak 1624 from c13no.peaks (4.23, 1.25, 18.25 ppm; 3.97 A): 1 out of 4 assignments used, quality = 0.94: HA ALA 117 + QB ALA 116 OK 94 96 100 99 3.7-3.8 2.9/1294=75, 2075=53...(9) HA2 GLY 57 - QB ALA 116 far 0 81 0 - 6.1-6.6 HA GLU 60 - QB ALA 116 far 0 99 0 - 6.1-7.3 HA THR 56 - QB ALA 116 far 0 73 0 - 8.9-10.0 Violated in 0 structures by 0.00 A. Peak 1625 from c13no.peaks (4.61, 1.25, 18.25 ppm; 4.62 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 58 + QB ALA 116 OK 100 100 100 100 3.6-4.3 2.3/2138=89, 2.3/2132=81...(13) 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 2 assignments used, quality = 0.00: QB ARG 66 - QB ALA 43 far 0 100 0 - 8.0-10.6 HG2 GLN 91 - QB ALA 43 far 0 63 0 - 8.5-10.7 Violated in 20 structures by 4.73 A. Peak 1627 from c13no.peaks (1.95, 1.61, 18.28 ppm; 3.76 A): 1 out of 3 assignments used, quality = 0.64: QB ARG 46 + QB ALA 43 OK 64 73 98 89 3.5-4.3 1584/2.1=58, 3.4/1653=41...(6) HB2 ARG 74 - QB ALA 43 far 0 65 0 - 6.3-10.1 HB2 LEU 65 - QB ALA 43 far 0 100 0 - 8.1-11.1 Violated in 17 structures by 0.24 A. Peak 1628 from c13no.peaks (2.13, 1.61, 18.28 ppm; 3.46 A): 1 out of 6 assignments used, quality = 0.38: QB GLN 71 + QB ALA 43 OK 38 97 100 39 2.1-3.8 2341/1652=39 HG3 PRO 40 - QB ALA 43 far 0 85 0 - 5.2-6.7 QB GLU 67 - QB ALA 43 far 0 99 0 - 5.8-9.2 HB3 GLN 64 - QB ALA 43 far 0 97 0 - 7.2-10.8 HG3 MET 83 - QB ALA 43 far 0 83 0 - 9.6-13.3 QG GLU 90 - QB ALA 43 far 0 97 0 - 9.8-13.3 Violated in 5 structures by 0.03 A. Peak 1629 from c13no.peaks (2.75, 1.61, 18.28 ppm; 3.54 A): 3 out of 4 assignments used, quality = 0.99: HA ARG 44 + QB ALA 43 OK 89 93 100 95 3.8-3.9 3.0/716=58, 4.9=39...(14) QB PRO 40 + QB ALA 43 OK 77 97 88 91 3.2-4.5 2.2/1631=69, 1567/223=33...(11) HB3 TRP 72 + QB ALA 43 OK 65 90 73 99 1.8-5.4 3.0/1632=60, 2633=56...(12) HG2 GLN 64 - QB ALA 43 far 0 81 0 - 9.5-12.9 Violated in 1 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 = 0.58: HB2 TRP 72 + QB ALA 43 OK 39 65 60 100 2.0-6.7 3.0/1632=76, 1.8/2633=75...(11) HB2 PHE 47 + QB ALA 43 OK 32 81 75 52 3.5-5.8 1810/4.9=29, 674/678=22 Violated in 6 structures by 0.07 A. Peak 1631 from c13no.peaks (4.71, 1.61, 18.28 ppm; 3.42 A): 1 out of 1 assignment used, quality = 0.74: HA PRO 40 + QB ALA 43 OK 74 96 100 77 2.1-3.4 51/223=45, 740/2.9=40...(5) Violated in 1 structures by 0.00 A. Peak 1632 from c13no.peaks (4.90, 1.61, 18.28 ppm; 3.24 A): 1 out of 1 assignment used, quality = 0.41: HA TRP 72 + QB ALA 43 OK 41 93 48 92 2.1-6.7 50/223=47, 3.0/1652=42...(9) Violated in 13 structures by 1.27 A. Peak 1633 from c13no.peaks (0.97, 1.61, 18.28 ppm; 3.91 A): 1 out of 3 assignments used, quality = 0.61: QD2 LEU 68 + QB ALA 43 OK 61 100 63 98 2.4-6.2 2504=87, 1582/2.1=61...(7) HG LEU 65 - QB ALA 43 far 0 99 0 - 8.3-10.8 Violated in 9 structures by 0.82 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 = 1.00: QD1 LEU 73 + QE MET 83 OK 100 100 100 100 1.7-3.4 2.1/1782=57, 2.1/8122=47...(23) ?HB3 LEU 73 - QE MET 83 poor 10 39 55 46 2.0-4.6 1777/1782=14...(11) HB3 ARG 44 - QE MET 83 far 0 92 0 - 6.7-11.0 QD2 LEU 62 - QE MET 83 far 0 99 0 - 9.0-10.7 Violated in 7 structures by 0.08 A. Peak 1636 from c13no.peaks (0.74, 1.77, 15.66 ppm; 2.57 A): 1 out of 6 assignments used, quality = 0.84: QD1 LEU 84 + QE MET 83 OK 84 100 90 93 1.6-3.7 2994=39, 2997/1635=30...(15) QD1 LEU 87 - QE MET 83 poor 16 100 23 70 1.9-5.6 3115/1635=30...(11) ?HB3 LEU 73 - QE MET 83 poor 13 95 38 36 2.0-4.6 1918/1635=12...(8) QD2 LEU 89 - QE MET 83 far 0 100 0 - 7.5-11.2 QD2 LEU 45 - QE MET 83 far 0 97 0 - 8.3-13.3 QD1 LEU 65 - QE MET 83 far 0 95 0 - 8.7-11.0 Violated in 10 structures by 0.29 A. Peak 1637 from c13no.peaks (2.60, 1.77, 15.66 ppm; 3.43 A): 1 out of 3 assignments used, quality = 1.00: HG2 MET 83 + QE MET 83 OK 100 100 100 100 2.6-3.4 3.3=100 HB2 CYS 69 - QE MET 83 far 0 100 0 - 5.0-7.8 HD3 ARG 44 - QE MET 83 far 0 98 0 - 5.3-9.3 Violated in 0 structures by 0.00 A. Peak 1638 from c13no.peaks (2.18, 1.77, 15.66 ppm; 2.95 A): 0 out of 3 assignments used, quality = 0.00: HB VAL 77 - QE MET 83 far 0 99 0 - 4.3-8.3 HB2 LEU 68 - QE MET 83 far 0 81 0 - 8.7-11.0 HG3 GLU 41 - QE MET 83 far 0 97 0 - 10.0-14.5 Violated in 20 structures by 3.21 A. Peak 1639 from c13no.peaks (3.78, 1.77, 15.66 ppm; 3.00 A): 1 out of 4 assignments used, quality = 0.48: HA LYS 80 + QE MET 83 OK 48 98 68 72 1.8-6.0 2861/1636=22...(10) HA LEU 84 - QE MET 83 poor 19 87 28 80 3.3-5.1 4.0/1636=26, 3.0/1647=25...(11) HA ARG 66 - QE MET 83 far 0 85 0 - 6.4-8.4 HD3 PRO 112 - QE MET 83 far 0 71 0 - 7.4-9.9 Violated in 15 structures by 0.93 A. Peak 1640 from c13no.peaks (3.66, 1.77, 15.66 ppm; 3.56 A): 1 out of 1 assignment used, quality = 0.99: HA MET 83 + QE MET 83 OK 99 100 100 99 1.7-4.2 2976=57, 3.0/8124=56...(11) Violated in 14 structures by 0.34 A. Peak 1641 from c13no.peaks (3.21, 1.77, 15.66 ppm; 3.98 A): 2 out of 5 assignments used, quality = 0.69: HA LEU 73 + QE MET 83 OK 52 60 88 99 2.9-5.4 2.9/8123=67, 3.0/8128=57...(12) HD3 PRO 75 + QE MET 83 OK 35 63 68 83 2.3-6.4 3.6/1643=56...(7) QD ARG 74 - QE MET 83 far 5 97 5 - 4.3-8.4 HD2 ARG 70 - QE MET 83 far 0 78 0 - 5.5-9.8 HD2 ARG 44 - QE MET 83 far 0 76 0 - 6.6-10.5 Violated in 5 structures by 0.15 A. Peak 1642 from c13no.peaks (3.05, 1.77, 15.66 ppm; 3.91 A): 1 out of 3 assignments used, quality = 0.47: HD2 ARG 78 + QE MET 83 OK 47 92 55 93 3.3-8.2 3.9/1645=54, 2804=29...(12) HD3 ARG 66 - QE MET 83 far 0 97 0 - 7.6-12.6 HB3 PHE 47 - QE MET 83 far 0 95 0 - 8.2-11.4 Violated in 17 structures by 1.55 A. Peak 1643 from c13no.peaks (4.36, 1.77, 15.66 ppm; 3.63 A): 1 out of 1 assignment used, quality = 0.53: HA PRO 75 + QE MET 83 OK 53 99 70 76 1.7-6.1 2676/1645=37...(6) Violated in 6 structures by 0.59 A. Peak 1644 from c13no.peaks (4.45, 1.77, 15.66 ppm; 4.39 A): 1 out of 5 assignments used, quality = 0.35: HA SER 79 + QE MET 83 OK 35 100 55 64 4.3-7.8 3.6/1650=46, 3.0/1034=24 HB2 SER 79 - QE MET 83 far 5 100 5 - 5.2-8.3 HA VAL 77 - QE MET 83 far 2 76 3 - 4.9-9.6 HA GLU 41 - QE MET 83 far 0 87 0 - 7.4-11.8 HA PHE 47 - QE MET 83 far 0 85 0 - 10.0-13.4 Violated in 19 structures by 1.39 A. Peak 1645 from c13no.peaks (1.53, 1.77, 15.66 ppm; 2.84 A): 1 out of 4 assignments used, quality = 0.39: HB3 ARG 78 + QE MET 83 OK 39 100 45 86 2.0-6.6 3.9/1642=23...(14) ?HB3 LEU 73 - QE MET 83 lone 5 58 45 18 2.0-4.6 997/996=18 HG3 ARG 70 - QE MET 83 far 0 100 0 - 4.6-10.1 HB3 LEU 68 - QE MET 83 far 0 89 0 - 9.2-11.1 Violated in 17 structures by 1.71 A. Peak 1646 from c13no.peaks (7.86, 1.77, 15.66 ppm; 4.61 A): 2 out of 2 assignments used, quality = 0.71: H GLN 82 + QE MET 83 OK 52 92 60 95 3.7-6.4 338/1648=64, 2982/3.3=37...(8) H GLU 85 + QE MET 83 OK 40 99 43 94 4.1-6.2 356/1648=54, 355/1647=48...(8) Violated in 18 structures by 0.30 A. Peak 1647 from c13no.peaks (8.04, 1.77, 15.66 ppm; 3.59 A): 2 out of 2 assignments used, quality = 1.00: H LEU 84 + QE MET 83 OK 100 100 100 100 2.0-4.0 1078/8124=51...(15) H ARG 78 + QE MET 83 OK 53 87 65 93 2.5-7.2 1026/1645=45...(13) Violated in 4 structures by 0.08 A. Peak 1648 from c13no.peaks (8.26, 1.77, 15.66 ppm; 3.79 A): 1 out of 1 assignment used, quality = 0.93: H MET 83 + QE MET 83 OK 93 93 100 100 2.1-4.2 1070=81, 3.0/1640=62...(16) Violated in 11 structures by 0.16 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 17 100 18 - 4.5-7.6 Violated in 20 structures by 1.54 A. Peak 1650 from c13no.peaks (9.11, 1.77, 15.66 ppm; 5.07 A): 1 out of 1 assignment used, quality = 0.54: H LYS 80 + QE MET 83 OK 54 81 68 100 3.8-7.6 2.9/8127=97, 3.6/1644=72...(5) Violated in 7 structures by 0.69 A. Peak 1651 from c13no.peaks (7.19, 1.61, 18.28 ppm; 3.78 A): 1 out of 2 assignments used, quality = 0.78: HD1 TRP 72 + QB ALA 43 OK 78 98 80 100 2.7-5.5 223=93, 50/1632=63...(12) HZ PHE 47 - QB ALA 43 far 0 99 0 - 7.1-9.0 Violated in 10 structures by 0.43 A. Peak 1652 from c13no.peaks (7.35, 1.61, 18.28 ppm; 3.80 A): 1 out of 3 assignments used, quality = 0.77: H TRP 72 + QB ALA 43 OK 77 98 80 98 3.1-5.0 3.0/1632=68...(10) QE PHE 47 - QB ALA 43 far 0 93 0 - 5.1-7.2 HZ2 TRP 72 - QB ALA 43 far 0 97 0 - 5.8-8.2 Violated in 17 structures by 0.48 A. Peak 1653 from c13no.peaks (7.57, 1.61, 18.28 ppm; 4.49 A): 1 out of 2 assignments used, quality = 0.63: H ARG 46 + QB ALA 43 OK 63 65 100 96 4.3-4.7 3.4/1627=70, ~1584=43...(8) H LEU 87 - QB ALA 43 far 0 100 0 - 9.7-11.2 Violated in 13 structures by 0.10 A. Peak 1654 from c13no.peaks (7.86, 1.61, 18.28 ppm; 2.92 A): 1 out of 3 assignments used, quality = 0.99: H ALA 43 + QB ALA 43 OK 99 99 100 100 2.1-2.3 2.9=100 HE21 GLN 71 - QB ALA 43 far 0 100 0 - 3.8-7.6 H ALA 42 - QB ALA 43 far 0 97 0 - 4.0-4.5 Violated in 0 structures by 0.00 A. Peak 1655 from c13no.peaks (8.44, 1.61, 18.28 ppm; 3.53 A): 1 out of 1 assignment used, quality = 0.97: H ARG 44 + QB ALA 43 OK 97 97 100 100 2.4-2.9 716=100, 121/2.9=54...(11) Violated in 0 structures by 0.00 A. Peak 1656 from c13no.peaks (6.91, 1.25, 18.25 ppm; 3.59 A): 3 out of 5 assignments used, quality = 1.00: HE22 GLN 59 + QB ALA 116 OK 100 100 100 100 1.6-2.0 856=83, 1.7/850=69...(16) HZ PHE 92 + QB ALA 116 OK 75 76 100 99 3.2-4.3 176=57, 2.2/162=54...(13) QD PHE 92 + QB ALA 116 OK 24 100 25 98 3.8-5.1 2.2/162=54, 147/1618=46...(13) HE22 GLN 107 - QB ALA 116 far 0 92 0 - 7.8-9.8 H LEU 96 - QB ALA 116 far 0 83 0 - 9.0-9.8 Violated in 0 structures by 0.00 A. Peak 1657 from c13no.peaks (7.03, 1.25, 18.25 ppm; 4.23 A): 1 out of 2 assignments used, quality = 0.78: QE PHE 92 + QB ALA 116 OK 78 78 100 100 2.4-4.1 2.2/176=73, 162=71...(18) QD PHE 50 - QB ALA 116 far 0 100 0 - 8.4-9.4 Violated in 1 structures by 0.00 A. Peak 1658 from c13no.peaks (7.63, 1.25, 18.25 ppm; 4.17 A): 1 out of 6 assignments used, quality = 0.99: HE21 GLN 59 + QB ALA 116 OK 99 99 100 100 2.1-3.2 850=97, 1.7/856=84...(15) H LEU 122 - QB ALA 116 far 0 85 0 - 7.4-8.0 H GLY 57 - QB ALA 116 far 0 97 0 - 7.7-8.4 HE21 GLN 64 - QB ALA 116 far 0 68 0 - 8.2-9.5 HE21 GLN 101 - QB ALA 116 far 0 100 0 - 8.9-11.3 H ALA 95 - QB ALA 116 far 0 96 0 - 9.2-10.2 Violated in 0 structures by 0.00 A. Peak 1659 from c13no.peaks (7.77, 1.25, 18.25 ppm; 3.16 A): 1 out of 4 assignments used, quality = 0.94: H ALA 117 + QB ALA 116 OK 94 95 100 100 2.7-3.0 1294=94, 533/2.9=48...(12) H ALA 61 - QB ALA 116 far 0 90 0 - 5.2-6.1 H GLU 90 - QB ALA 116 far 0 68 0 - 8.9-10.5 H GLY 94 - QB ALA 116 far 0 100 0 - 9.3-10.8 Violated in 0 structures by 0.00 A. Peak 1660 from c13no.peaks (7.91, 1.25, 18.25 ppm; 3.87 A): 0 out of 2 assignments used, quality = 0.00: H VAL 119 - QB ALA 116 far 15 100 15 - 4.5-5.1 H GLN 91 - QB ALA 116 far 0 96 0 - 9.0-10.2 Violated in 20 structures by 1.02 A. Peak 1661 from c13no.peaks (8.12, 1.25, 18.25 ppm; 4.82 A): 1 out of 3 assignments used, quality = 1.00: H LEU 62 + QB ALA 116 OK 100 100 100 100 3.9-5.0 889/1619=81, 885/8139=80...(9) H GLN 64 - QB ALA 116 far 0 93 0 - 6.8-8.1 H LEU 93 - QB ALA 116 far 0 85 0 - 7.3-8.9 Violated in 5 structures by 0.02 A. Peak 1662 from c13no.peaks (8.51, 1.25, 18.25 ppm; 2.85 A): 2 out of 4 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...(14) H GLN 59 + QB ALA 116 OK 82 92 93 96 3.0-3.9 837/8137=38, 840=29...(15) H LEU 89 - QB ALA 116 far 0 100 0 - 7.6-9.2 H GLN 101 - QB ALA 116 far 0 99 0 - 9.5-10.6 Violated in 0 structures by 0.00 A. Peak 1663 from c13no.peaks (8.93, 1.25, 18.25 ppm; 4.73 A): 1 out of 3 assignments used, quality = 1.00: H GLU 113 + QB ALA 116 OK 100 100 100 100 4.3-4.7 1271=97, 3.0/1623=90...(13) H GLY 110 - QB ALA 116 far 0 96 0 - 8.0-8.9 H VAL 88 - QB ALA 116 far 0 60 0 - 9.4-10.7 Violated in 0 structures by 0.00 A. Peak 1664 from c13no.peaks (6.56, 1.89, 19.36 ppm; 3.37 A): 1 out of 1 assignment used, quality = 0.76: QE TYR 52 + QB ALA 61 OK 76 76 100 100 2.8-3.2 2.2/244=73, 233=73...(13) Violated in 0 structures by 0.00 A. Peak 1665 from c13no.peaks (6.84, 1.89, 19.36 ppm; 3.33 A): 1 out of 1 assignment used, quality = 0.80: QD TYR 52 + QB ALA 61 OK 80 81 100 99 1.9-2.2 244=77, 2.2/233=70...(12) Violated in 0 structures by 0.00 A. Peak 1666 from c13no.peaks (7.04, 1.89, 19.36 ppm; 3.55 A): 2 out of 3 assignments used, quality = 0.99: QE PHE 92 + QB ALA 61 OK 97 100 98 100 2.6-3.7 158=89, 2.2/171=46...(15) QD PHE 50 + QB ALA 61 OK 77 78 100 99 3.5-4.1 2.2/266=69, 277=68...(10) HD2 HIS 51 - QB ALA 61 far 0 98 0 - 5.8-8.2 Violated in 0 structures by 0.00 A. Peak 1667 from c13no.peaks (7.32, 1.89, 19.36 ppm; 3.46 A): 1 out of 1 assignment used, quality = 0.67: QE PHE 50 + QB ALA 61 OK 67 68 100 99 1.8-2.1 266=65, 2.2/277=58...(12) Violated in 0 structures by 0.00 A. Peak 1668 from c13no.peaks (7.37, 1.89, 19.36 ppm; 3.53 A): 0 out of 3 assignments used, quality = 0.00: QE PHE 47 - QB ALA 61 far 0 100 0 - 6.4-8.0 H GLU 67 - QB ALA 61 far 0 93 0 - 7.5-8.4 H ILE 100 - QB ALA 61 far 0 96 0 - 9.3-10.2 Violated in 20 structures by 3.22 A. Peak 1669 from c13no.peaks (7.81, 1.89, 19.36 ppm; 3.00 A): 1 out of 4 assignments used, quality = 0.89: H ALA 61 + QB ALA 61 OK 89 89 100 100 2.0-2.2 2.9=100 H LEU 118 - QB ALA 61 far 0 65 0 - 9.0-10.0 H GLU 114 - QB ALA 61 far 0 76 0 - 9.2-10.5 H ARG 123 - QB ALA 61 far 0 100 0 - 9.3-10.8 Violated in 0 structures by 0.00 A. Peak 1670 from c13no.peaks (8.12, 1.89, 19.36 ppm; 3.26 A): 1 out of 3 assignments used, quality = 1.00: H LEU 62 + QB ALA 61 OK 100 100 100 100 2.5-2.8 882=99, 177/2.9=54...(17) H GLN 64 - QB ALA 61 far 0 100 0 - 4.7-5.0 H LEU 93 - QB ALA 61 far 0 98 0 - 6.2-8.0 Violated in 0 structures by 0.00 A. Peak 1671 from c13no.peaks (8.59, 1.89, 19.36 ppm; 4.04 A): 1 out of 2 assignments used, quality = 0.94: H GLU 60 + QB ALA 61 OK 94 95 100 99 4.2-4.5 172/2.9=72, 2256/2.1=59...(8) H CYS 69 - QB ALA 61 far 0 100 0 - 9.1-10.2 Violated in 20 structures by 0.28 A. Peak 1672 from c13no.peaks (8.47, 1.89, 19.36 ppm; 4.32 A): 2 out of 3 assignments used, quality = 0.95: H GLN 59 + QB ALA 61 OK 82 83 100 99 4.6-4.9 3.6/1605=69, 162/2.9=53...(10) H GLU 53 + QB ALA 61 OK 74 78 100 94 2.8-3.5 61/244=68, 4.0/1602=44...(6) H GLN 101 - QB ALA 61 far 0 65 0 - 8.7-9.6 Violated in 0 structures by 0.00 A. Peak 1673 from c13no.peaks (6.92, 0.90, 19.22 ppm; 4.64 A): 0 out of 4 assignments used, quality = 0.00: HE22 GLN 107 - QG2 ILE 100 far 7 68 10 - 3.9-9.7 QD PHE 92 - QG2 ILE 100 far 2 99 3 - 5.2-7.6 H LEU 96 - QG2 ILE 100 far 0 98 0 - 5.6-8.0 HE22 GLN 59 - QG2 ILE 100 far 0 96 0 - 7.2-9.5 Violated in 18 structures by 0.94 A. Peak 1674 from c13no.peaks (7.37, 0.90, 19.22 ppm; 3.85 A): 2 out of 2 assignments used, quality = 0.97: H ILE 100 + QG2 ILE 100 OK 96 96 100 100 2.5-3.7 4.0=88, 3495/2.1=72...(22) H ARG 103 + QG2 ILE 100 OK 40 89 65 70 4.0-5.0 238/3.2=29, 486/1676=21...(7) 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 5 assignments used, quality = 0.90: H LEU 122 + QG2 ILE 100 OK 90 99 100 91 3.0-4.8 1328/1610=44...(8) HE21 GLN 101 - QG2 ILE 100 far 4 89 5 - 4.5-7.6 H GLY 57 - QG2 ILE 100 far 0 78 0 - 6.4-8.6 H ALA 95 - QG2 ILE 100 far 0 73 0 - 7.0-9.5 HE21 GLN 59 - QG2 ILE 100 far 0 83 0 - 7.0-8.6 Violated in 0 structures by 0.00 A. Peak 1676 from c13no.peaks (7.97, 0.90, 19.22 ppm; 4.41 A): 3 out of 4 assignments used, quality = 0.98: H VAL 104 + QG2 ILE 100 OK 87 99 93 96 3.0-5.5 737/1617=67, 725/1609=60...(11) H GLY 121 + QG2 ILE 100 OK 83 99 93 91 4.2-5.4 592/1675=51...(5) H ARG 124 + QG2 ILE 100 OK 22 63 60 57 3.4-7.1 4.0/4039=27, 3.6/4021=15...(6) H ALA 115 - QG2 ILE 100 far 0 65 0 - 7.6-9.6 Violated in 0 structures by 0.00 A. Peak 1677 from c13no.peaks (8.51, 0.90, 19.22 ppm; 3.91 A): 1 out of 4 assignments used, quality = 0.94: H GLN 101 + QG2 ILE 100 OK 94 95 100 100 3.1-4.2 1136/2.1=80, 4.3=73...(14) H GLY 127 - QG2 ILE 100 far 0 83 0 - 6.6-12.3 H ALA 116 - QG2 ILE 100 far 0 100 0 - 6.8-8.4 H GLN 59 - QG2 ILE 100 far 0 83 0 - 7.2-8.7 Violated in 19 structures by 0.21 A. Peak 1678 from c13no.peaks (0.28, 1.41, 18.89 ppm; 4.41 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 62 + QB ALA 115 OK 100 100 100 100 2.6-4.1 147/1687=65, 166/1688=62...(16) QD1 LEU 73 - QB ALA 115 far 0 100 0 - 9.3-11.1 Violated in 1 structures by 0.01 A. Peak 1679 from c13no.peaks (0.52, 1.41, 18.89 ppm; 3.96 A): 1 out of 1 assignment used, quality = 0.76: QD1 LEU 96 + QB ALA 115 OK 76 81 100 94 3.1-4.5 3320=47, 165/1688=46...(10) Violated in 3 structures by 0.05 A. Peak 1680 from c13no.peaks (0.76, 1.41, 18.89 ppm; 2.89 A): 1 out of 4 assignments used, quality = 0.55: QD2 LEU 89 + QB ALA 115 OK 55 65 100 84 1.7-3.2 1287/2.9=34, 979/982=23...(10) QD1 LEU 65 - QB ALA 115 far 0 97 0 - 5.0-6.5 QD1 LEU 87 - QB ALA 115 far 0 71 0 - 7.6-9.9 QD1 LEU 84 - QB ALA 115 far 0 71 0 - 8.9-10.8 Violated in 2 structures by 0.03 A. Peak 1681 from c13no.peaks (0.89, 1.41, 18.89 ppm; 3.16 A): 1 out of 9 assignments used, quality = 0.40: QQG VAL 104 + QB ALA 115 OK 40 78 100 51 1.7-2.7 3591/3320=18...(7) QD2 LEU 118 - QB ALA 115 far 14 81 18 - 2.8-4.5 QG1 VAL 88 - QB ALA 115 far 5 95 5 - 3.9-5.3 QG2 ILE 100 - QB ALA 115 far 0 99 0 - 4.8-6.9 HB3 LEU 96 - QB ALA 115 far 0 68 0 - 5.2-7.1 QD1 LEU 122 - QB ALA 115 far 0 71 0 - 5.5-7.8 QD1 ILE 100 - QB ALA 115 far 0 93 0 - 6.1-8.3 QD2 LEU 122 - QB ALA 115 far 0 68 0 - 7.4-8.7 QD2 LEU 86 - QB ALA 115 far 0 100 0 - 8.3-10.0 Violated in 0 structures by 0.00 A. Peak 1682 from c13no.peaks (1.75, 1.41, 18.89 ppm; 3.62 A): 2 out of 9 assignments used, quality = 1.00: HG3 PRO 109 + QB ALA 115 OK 100 100 100 100 1.9-2.6 2.3/3686=56, 3887/2.1=56...(18) HG LEU 89 + QB ALA 115 OK 61 89 75 91 3.5-5.1 2.1/1680=84, ~1287=30...(5) HB2 LEU 62 - QB ALA 115 far 0 100 0 - 4.7-6.8 QB LEU 84 - QB ALA 115 far 0 99 0 - 7.1-9.4 HG3 ARG 103 - QB ALA 115 far 0 100 0 - 7.3-10.2 HB2 ARG 108 - QB ALA 115 far 0 92 0 - 7.4-8.3 QD LYS 80 - QB ALA 115 far 0 99 0 - 7.4-13.4 HG3 ARG 123 - QB ALA 115 far 0 100 0 - 8.7-11.0 HB2 LEU 86 - QB ALA 115 far 0 90 0 - 9.3-11.2 Violated in 0 structures by 0.00 A. Peak 1683 from c13no.peaks (1.91, 1.41, 18.89 ppm; 3.49 A): 2 out of 9 assignments used, quality = 0.92: HB3 PRO 109 + QB ALA 115 OK 73 73 100 100 1.9-2.8 1283/2.9=53, 3686=48...(16) HG LEU 118 + QB ALA 115 OK 71 73 100 97 3.3-3.8 3888/2.1=45, ~3942=38...(14) HB3 PRO 112 - QB ALA 115 far 0 100 0 - 4.4-5.0 HB2 LEU 93 - QB ALA 115 far 0 83 0 - 4.6-7.4 HB3 ARG 103 - QB ALA 115 far 0 99 0 - 5.8-8.7 QB ALA 61 - QB ALA 115 far 0 89 0 - 6.0-7.2 HB3 GLU 113 - QB ALA 115 far 0 99 0 - 6.7-7.0 HB3 GLU 81 - QB ALA 115 far 0 60 0 - 6.7-11.7 HG LEU 122 - QB ALA 115 far 0 73 0 - 7.7-8.9 Violated in 0 structures by 0.00 A. Peak 1684 from c13no.peaks (1.99, 1.41, 18.89 ppm; 3.50 A): 3 out of 9 assignments used, quality = 1.00: HB2 PRO 109 + QB ALA 115 OK 99 100 100 100 2.2-3.0 1.8/3686=58, 3704/2.9=52...(17) HG LEU 93 + QB ALA 115 OK 48 100 65 74 3.0-6.2 3284/1687=26...(7) HB VAL 104 + QB ALA 115 OK 46 60 95 82 2.3-4.4 1.9/1681=79, 3589/3320=14 HB2 ARG 103 - QB ALA 115 far 0 100 0 - 5.6-8.3 HB2 GLU 113 - QB ALA 115 far 0 78 0 - 6.1-6.8 HB2 GLU 81 - QB ALA 115 far 0 85 0 - 7.2-10.8 QB ARG 123 - QB ALA 115 far 0 81 0 - 8.6-10.1 QB GLN 82 - QB ALA 115 far 0 100 0 - 9.0-12.2 QB GLU 54 - QB ALA 115 far 0 76 0 - 9.3-11.9 Violated in 0 structures by 0.00 A. Peak 1685 from c13no.peaks (2.12, 1.41, 18.89 ppm; 3.47 A): 3 out of 9 assignments used, quality = 1.00: QB GLU 114 + QB ALA 115 OK 98 100 100 98 3.6-4.3 1282/2.9=58...(16) HG2 PRO 109 + QB ALA 115 OK 96 97 100 99 1.8-3.1 2.3/3686=51, 2.3/1686=43...(16) HB2 LEU 118 + QB ALA 115 OK 23 100 25 92 4.0-5.9 8118/2.1=28, 3.0/1683=26...(12) HB2 PRO 112 - QB ALA 115 far 0 85 0 - 4.7-5.3 QB GLN 105 - QB ALA 115 far 0 78 0 - 5.2-7.8 QB GLU 85 - QB ALA 115 far 0 99 0 - 5.4-7.4 QG GLU 90 - QB ALA 115 far 0 76 0 - 6.1-8.6 QB GLN 59 - QB ALA 115 far 0 99 0 - 7.9-9.0 HG3 PRO 97 - QB ALA 115 far 0 89 0 - 8.8-10.4 Violated in 0 structures by 0.00 A. Peak 1686 from c13no.peaks (3.65, 1.41, 18.89 ppm; 4.43 A): 1 out of 1 assignment used, quality = 0.93: HD2 PRO 109 + QB ALA 115 OK 93 93 100 100 3.7-4.4 3.0/3686=70, 1.8/3671=64...(15) Violated in 1 structures by 0.00 A. Peak 1687 from c13no.peaks (6.92, 1.41, 18.89 ppm; 3.62 A): 1 out of 4 assignments used, quality = 0.99: QD PHE 92 + QB ALA 115 OK 99 100 100 99 1.9-3.0 2.2/1688=65, 145=57...(16) HE22 GLN 107 - QB ALA 115 far 0 78 0 - 4.7-7.1 HE22 GLN 59 - QB ALA 115 far 0 99 0 - 6.3-7.0 H LEU 96 - QB ALA 115 far 0 95 0 - 6.8-7.8 Violated in 0 structures by 0.00 A. Peak 1688 from c13no.peaks (7.05, 1.41, 18.89 ppm; 3.71 A): 1 out of 2 assignments used, quality = 1.00: QE PHE 92 + QB ALA 115 OK 100 100 100 100 1.8-3.1 2.2/1687=70, 180=58...(15) QD PHE 50 - QB ALA 115 far 0 71 0 - 8.5-9.5 Violated in 0 structures by 0.00 A. Peak 1689 from c13no.peaks (7.82, 1.41, 18.89 ppm; 3.99 A): 2 out of 4 assignments used, quality = 0.99: H GLU 114 + QB ALA 115 OK 96 97 100 99 4.0-4.2 534/2.9=75, 1279/1680=48...(12) H LEU 118 + QB ALA 115 OK 77 92 100 84 4.3-4.8 574/1295=58, 586/2.1=41...(5) H ALA 61 - QB ALA 115 far 0 60 0 - 8.3-9.2 H ARG 123 - QB ALA 115 far 0 93 0 - 9.0-10.1 Violated in 0 structures by 0.00 A. Peak 1690 from c13no.peaks (7.96, 1.41, 18.89 ppm; 3.07 A): 1 out of 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 - 4.6-6.7 H GLY 121 - QB ALA 115 far 0 97 0 - 7.6-8.1 Violated in 0 structures by 0.00 A. Peak 1691 from c13no.peaks (8.50, 1.41, 18.89 ppm; 3.39 A): 1 out of 4 assignments used, quality = 1.00: H ALA 116 + QB ALA 115 OK 100 100 100 100 2.7-3.0 982=100, 565/2.9=57...(17) H LEU 89 - QB ALA 115 far 0 100 0 - 5.3-6.3 H GLN 101 - QB ALA 115 far 0 99 0 - 7.3-8.6 H GLN 59 - QB ALA 115 far 0 95 0 - 7.3-8.2 Violated in 0 structures by 0.00 A. Peak 1692 from c13no.peaks (8.94, 1.41, 18.89 ppm; 4.96 A): 2 out of 3 assignments used, quality = 1.00: H GLU 113 + QB ALA 115 OK 99 99 100 100 4.6-4.9 1270=96, 543/2.9=75...(12) H GLY 110 + QB ALA 115 OK 89 90 100 99 3.4-4.6 4.1/3686=67, 537/1263=61...(10) H VAL 88 - QB ALA 115 far 0 71 0 - 7.6-8.8 Violated in 0 structures by 0.00 A. Peak 1693 from c13no.peaks (8.51, 1.52, 18.31 ppm; 3.81 A): 1 out of 6 assignments used, quality = 0.98: H ALA 116 + QB ALA 117 OK 98 100 100 99 4.0-4.3 533/1695=76, 983=60...(10) H GLN 59 - QB ALA 63 far 0 45 0 - 5.7-6.2 H LEU 68 - QB ALA 63 far 0 64 0 - 6.4-7.0 H GLN 59 - QB ALA 117 far 0 81 0 - 6.7-7.8 H ALA 116 - QB ALA 63 far 0 63 0 - 7.8-9.6 H LEU 89 - QB ALA 63 far 0 64 0 - 9.3-11.3 Violated in 20 structures by 0.31 A. Peak 1694 from c13no.peaks (7.84, 1.52, 18.31 ppm; 2.96 A): 1 out of 4 assignments used, quality = 0.89: H LEU 118 + QB ALA 117 OK 89 97 100 92 2.5-3.0 1304=79, 574/1695=61 H GLU 114 - QB ALA 117 far 0 93 0 - 4.8-5.4 HE21 GLN 71 - QB ALA 63 far 0 46 0 - 8.5-10.0 H GLU 114 - QB ALA 63 far 0 55 0 - 8.8-10.9 Violated in 3 structures by 0.00 A. Peak 1695 from c13no.peaks (7.76, 1.52, 18.31 ppm; 2.59 A): 1 out of 4 assignments used, quality = 0.97: H ALA 117 + QB ALA 117 OK 97 100 100 98 2.0-2.1 1296=91, 574/1694=41...(7) H ALA 61 - QB ALA 63 far 0 40 0 - 4.3-4.7 H ALA 117 - QB ALA 63 far 0 63 0 - 8.7-10.7 H ALA 61 - QB ALA 117 far 0 73 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 1696 from c13no.peaks (3.82, 1.55, 18.36 ppm; 4.25 A): 0 out of 12 assignments used, quality = 0.00: HA GLU 113 - QB ALA 117 poor 14 49 28 - 4.9-5.6 HA GLU 113 - QB ALA 63 far 0 87 0 - 5.9-8.3 HA ARG 66 - QB ALA 63 far 0 90 0 - 6.8-7.3 HA VAL 104 - QB ALA 117 far 0 48 0 - 6.9-7.8 QA GLY 128 - QB ALA 117 far 0 43 0 - 7.0-16.7 HD3 PRO 58 - QB ALA 117 far 0 64 0 - 7.1-8.2 HD3 PRO 58 - QB ALA 63 far 0 100 0 - 7.7-8.2 HD2 PRO 126 - QB ALA 117 far 0 62 0 - 8.2-15.2 HD3 PRO 112 - QB ALA 63 far 0 97 0 - 8.6-10.5 HA GLU 81 - QB ALA 63 far 0 89 0 - 8.8-13.1 HA2 GLY 110 - QB ALA 117 far 0 64 0 - 9.0-9.7 HD3 PRO 112 - QB ALA 117 far 0 59 0 - 9.2-9.7 Violated in 20 structures by 0.55 A. Peak 1697 from c13no.peaks (8.13, 1.55, 18.36 ppm; 2.97 A): 1 out of 4 assignments used, quality = 0.98: H GLN 64 + QB ALA 63 OK 98 99 100 99 2.5-3.0 911=88, 180/2.9=44...(9) H LEU 62 - QB ALA 63 far 0 92 0 - 3.9-4.1 H LEU 62 - QB ALA 117 far 0 54 0 - 8.9-9.9 HE1 HIS 51 - QB ALA 417 far 0 41 0 - 9.7-42.1 Violated in 1 structures by 0.00 A. Peak 1698 from c13no.peaks (8.65, 1.55, 18.36 ppm; 4.00 A): 1 out of 2 assignments used, quality = 0.57: H LEU 65 + QB ALA 63 OK 57 81 73 98 4.4-5.0 934=75, 181/1697=72...(6) H ARG 66 - QB ALA 63 far 0 68 0 - 5.0-5.4 Violated in 20 structures by 0.79 A. Peak 1699 from c13no.peaks (7.75, 1.55, 18.36 ppm; 2.64 A): 2 out of 5 assignments used, quality = 0.84: H ALA 63 + QB ALA 63 OK 66 73 100 90 2.0-2.1 2.9=73, 180/1697=30...(6) H ALA 117 + QB ALA 117 OK 54 61 100 89 2.0-2.1 2.9=73, 574/3.6=32...(6) H ALA 117 - QB ALA 63 far 0 99 0 - 8.7-10.7 H ALA 63 - QB ALA 117 far 0 40 0 - 9.2-11.0 H HIS 51 - QB ALA 63 far 0 65 0 - 9.7-10.5 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 2.6-2.9 817=97, 153/2.9=49...(9) H HIS 51 - QB ALA 55 far 0 99 0 - 9.6-10.5 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 2.1-2.3 2.9=100 H GLU 54 - QB ALA 55 far 0 90 0 - 4.3-4.5 H GLU 53 - QB ALA 55 far 0 65 0 - 5.3-5.5 Violated in 0 structures by 0.00 A. Peak 1709 from c13no.peaks (1.96, 1.43, 19.52 ppm; 3.54 A): 1 out of 3 assignments used, quality = 0.83: HB2 GLU 53 + QB ALA 55 OK 83 97 100 85 2.6-4.1 2.5/1710=62...(7) QB ARG 123 - QB ALA 55 far 0 97 0 - 6.4-8.7 HB3 PRO 126 - QB ALA 55 far 0 87 0 - 9.5-18.5 Violated in 7 structures by 0.20 A. Peak 1710 from c13no.peaks (2.14, 1.43, 19.52 ppm; 3.51 A): 1 out of 2 assignments used, quality = 0.95: QG GLU 53 + QB ALA 55 OK 95 99 98 99 2.2-4.2 2077=90, 2.5/1709=60...(10) HB2 GLU 60 - QB ALA 55 far 0 85 0 - 5.7-8.1 Violated in 15 structures by 0.26 A. Peak 1711 from c13no.peaks (0.59, 1.61, 20.52 ppm; 4.09 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 65 + QB ALA 95 OK 99 99 100 100 3.5-4.4 8295=99, 2.1/1712=77...(16) Violated in 7 structures by 0.07 A. Peak 1712 from c13no.peaks (0.76, 1.61, 20.52 ppm; 3.86 A): 1 out of 3 assignments used, quality = 0.97: QD1 LEU 65 + QB ALA 95 OK 97 98 100 99 3.1-4.3 2.1/8295=70, 284/278=61...(12) QD2 LEU 89 - QB ALA 95 far 0 71 0 - 6.3-8.1 QD1 LEU 87 - QB ALA 95 far 0 76 0 - 7.6-10.1 Violated in 6 structures by 0.07 A. Peak 1713 from c13no.peaks (2.79, 1.61, 20.52 ppm; 3.70 A): 1 out of 1 assignment used, quality = 0.99: QB TYR 52 + QB ALA 95 OK 99 100 100 99 1.8-2.6 2.1/246=66, 2059=61...(8) Violated in 0 structures by 0.00 A. Peak 1714 from c13no.peaks (3.27, 1.61, 20.52 ppm; 4.71 A): 1 out of 3 assignments used, quality = 0.48: HB2 PHE 50 + QB ALA 95 OK 48 97 50 100 5.2-5.9 2.4/1722=95, 2012=82...(8) HB2 PHE 47 - QB ALA 95 far 0 100 0 - 7.7-9.4 QD ARG 46 - QB ALA 95 far 0 90 0 - 9.1-12.0 Violated in 20 structures by 0.90 A. Peak 1715 from c13no.peaks (3.80, 1.61, 20.52 ppm; 4.36 A): 2 out of 6 assignments used, quality = 0.99: HA3 GLY 94 + QB ALA 95 OK 98 98 100 100 4.5-5.0 3.6/1111=78, 4.9=71...(11) HD2 PRO 97 + QB ALA 95 OK 36 81 48 95 4.8-6.0 1751/3311=54, 40/246=53...(5) HA LEU 62 - QB ALA 95 far 0 90 0 - 5.6-6.9 HD3 PRO 58 - QB ALA 95 far 0 87 0 - 9.0-10.1 HD3 PRO 112 - QB ALA 95 far 0 98 0 - 9.4-11.0 HA ARG 66 - QB ALA 95 far 0 100 0 - 9.4-10.7 Violated in 18 structures by 0.15 A. Peak 1716 from c13no.peaks (4.02, 1.61, 20.52 ppm; 3.60 A): 1 out of 3 assignments used, quality = 0.61: HA PHE 92 + QB ALA 95 OK 61 63 100 96 2.3-3.8 3232=43, 8288/1712=42...(12) HA GLU 90 - QB ALA 95 far 0 89 0 - 7.0-8.3 HA ILE 100 - QB ALA 95 far 0 97 0 - 9.5-10.4 Violated in 3 structures by 0.01 A. Peak 1717 from c13no.peaks (4.12, 1.61, 20.52 ppm; 4.26 A): 2 out of 4 assignments used, quality = 0.87: HA TYR 52 + QB ALA 95 OK 73 73 100 99 3.5-4.3 2.5/1713=78, 3.0/1727=72...(6) HA PHE 50 + QB ALA 95 OK 52 90 58 100 4.8-5.5 81/278=72, 3.0/1714=54...(9) HA GLN 64 - QB ALA 95 far 0 100 0 - 9.2-10.3 HA ALA 63 - QB ALA 95 far 0 73 0 - 9.6-10.9 Violated in 0 structures by 0.00 A. Peak 1718 from c13no.peaks (4.73, 1.61, 20.52 ppm; 3.68 A): 1 out of 1 assignment used, quality = 0.90: HA HIS 51 + QB ALA 95 OK 90 100 100 91 1.8-2.4 3.0/8174=54, 151/1727=53...(4) Violated in 0 structures by 0.00 A. Peak 1719 from c13no.peaks (6.45, 1.61, 20.52 ppm; 4.10 A): 1 out of 1 assignment used, quality = 0.94: HE22 GLN 91 + QB ALA 95 OK 94 99 98 98 1.8-4.6 1.7/1720=78, 1162=56...(6) Violated in 7 structures by 0.12 A. Peak 1720 from c13no.peaks (6.70, 1.61, 20.52 ppm; 4.02 A): 1 out of 3 assignments used, quality = 0.63: HE21 GLN 91 + QB ALA 95 OK 63 65 100 96 1.9-3.6 1.7/1719=74, 1064=43...(8) HE22 GLN 101 - QB ALA 95 poor 19 93 20 - 4.6-7.1 HE22 GLN 105 - QB ALA 95 far 0 100 0 - 6.9-10.1 Violated in 0 structures by 0.00 A. Peak 1721 from c13no.peaks (6.94, 1.61, 20.52 ppm; 3.48 A): 2 out of 2 assignments used, quality = 0.98: H LEU 96 + QB ALA 95 OK 97 98 100 99 3.0-3.4 3.6=88, 445/1111=57...(10) QD PHE 92 + QB ALA 95 OK 33 68 53 93 3.3-5.0 3.7/1716=42...(11) 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 3 assignments used, quality = 1.00: QD PHE 50 + QB ALA 95 OK 100 100 100 100 3.0-3.4 278=97, 2.2/1723=50...(14) HD2 HIS 51 - QB ALA 95 far 2 97 3 - 3.3-6.1 QE PHE 92 - QB ALA 95 far 0 78 0 - 4.5-5.7 Violated in 8 structures by 0.02 A. Peak 1723 from c13no.peaks (7.31, 1.61, 20.52 ppm; 3.86 A): 1 out of 1 assignment used, quality = 0.89: QE PHE 50 + QB ALA 95 OK 89 89 100 100 3.8-4.5 267=88, 2.2/278=85...(14) Violated in 19 structures by 0.30 A. Peak 1724 from c13no.peaks (7.63, 1.61, 20.52 ppm; 3.00 A): 1 out of 6 assignments used, quality = 0.93: H ALA 95 + QB ALA 95 OK 93 93 100 100 2.1-2.4 2.9=100 HE21 GLN 101 - QB ALA 95 far 0 99 0 - 4.5-6.4 H GLY 57 - QB ALA 95 far 0 96 0 - 8.0-9.1 H PHE 47 - QB ALA 95 far 0 78 0 - 8.4-9.8 HE21 GLN 64 - QB ALA 95 far 0 73 0 - 8.7-9.9 HE21 GLN 59 - QB ALA 95 far 0 97 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 1725 from c13no.peaks (7.77, 1.61, 20.52 ppm; 4.07 A): 1 out of 3 assignments used, quality = 0.99: H GLY 94 + QB ALA 95 OK 99 99 100 100 4.0-4.5 1177=80, 431/1111=75...(13) H ALA 61 - QB ALA 95 far 0 81 0 - 6.8-8.0 H GLU 90 - QB ALA 95 far 0 81 0 - 7.5-8.7 Violated in 19 structures by 0.19 A. Peak 1726 from c13no.peaks (8.15, 1.61, 20.52 ppm; 4.90 A): 1 out of 4 assignments used, quality = 0.96: H LEU 93 + QB ALA 95 OK 96 96 100 100 4.5-5.5 3.6/1716=79, 3.0/3274=77...(14) HE1 HIS 51 - QB ALA 95 far 7 96 8 - 5.2-7.7 H LEU 62 - QB ALA 95 far 0 68 0 - 6.5-7.7 H GLN 64 - QB ALA 95 far 0 89 0 - 7.9-8.8 Violated in 7 structures by 0.10 A. Peak 1727 from c13no.peaks (8.30, 1.61, 20.52 ppm; 3.69 A): 1 out of 1 assignment used, quality = 1.00: H TYR 52 + QB ALA 95 OK 100 100 100 100 1.7-2.2 792=99, 151/1718=54...(11) Violated in 0 structures by 0.00 A. Peak 1728 from c13no.peaks (9.16, 1.61, 20.52 ppm; 5.21 A): 1 out of 1 assignment used, quality = 0.98: H PHE 92 + QB ALA 95 OK 98 98 100 100 4.2-5.4 3.0/1716=93...(10) Violated in 3 structures by 0.04 A. Peak 1729 from c13no.peaks (1.52, 0.88, 20.20 ppm; 3.38 A): 1 out of 4 assignments used, quality = 0.97: HB3 ARG 78 + QG2 VAL 77 OK 97 98 100 99 3.0-3.9 2.9/1730=47...(13) HG3 ARG 70 - QG2 VAL 77 far 0 98 0 - 6.9-10.3 HB3 LYS 80 - QG2 VAL 77 far 0 81 0 - 7.1-8.8 Violated in 20 structures by 0.30 A. Peak 1730 from c13no.peaks (1.75, 0.88, 20.20 ppm; 2.96 A): 2 out of 7 assignments used, quality = 0.84: HG2 ARG 78 + QG2 VAL 77 OK 80 85 100 94 1.8-3.0 2.9/1729=41, 1.8/2786=32...(13) QE MET 83 + QG2 VAL 77 OK 23 73 58 54 2.2-6.4 1645/1729=24...(6) HG2 ARG 70 - QG2 VAL 77 far 0 100 0 - 5.7-10.2 QD LYS 80 - QG2 VAL 77 far 0 99 0 - 6.9-9.3 QB LEU 84 - QG2 VAL 77 far 0 99 0 - 7.5-9.3 HB2 LEU 86 - QG2 VAL 77 far 0 92 0 - 7.6-13.3 Violated in 0 structures by 0.00 A. Peak 1731 from c13no.peaks (1.99, 0.88, 20.20 ppm; 3.61 A): 1 out of 5 assignments used, quality = 0.97: QB GLU 76 + QG2 VAL 77 OK 97 100 98 99 2.4-4.3 2.5/8159=55...(13) QG PRO 75 - QG2 VAL 77 far 0 99 0 - 5.3-6.1 QB GLN 82 - QG2 VAL 77 far 0 99 0 - 5.6-8.5 QB ARG 70 - QG2 VAL 77 far 0 93 0 - 6.3-9.2 HB2 GLU 81 - QG2 VAL 77 far 0 81 0 - 6.3-12.1 Violated in 19 structures by 0.34 A. Peak 1732 from c13no.peaks (2.21, 0.88, 20.20 ppm; 2.82 A): 1 out of 3 assignments used, quality = 0.90: HB VAL 77 + QG2 VAL 77 OK 90 90 100 100 2.1-2.1 2.1=100 HB2 MET 83 - QG2 VAL 77 far 0 95 0 - 4.1-6.9 HG3 GLU 81 - QG2 VAL 77 far 0 95 0 - 6.5-10.7 Violated in 0 structures by 0.00 A. Peak 1733 from c13no.peaks (3.14, 0.88, 20.20 ppm; 3.93 A): 0 out of 2 assignments used, quality = 0.00: HD3 ARG 70 - QG2 VAL 77 far 0 76 0 - 5.8-9.3 HA CYS 69 - QG2 VAL 77 far 0 71 0 - 8.1-10.8 Violated in 20 structures by 3.90 A. Peak 1734 from c13no.peaks (3.28, 0.88, 20.20 ppm; 4.20 A): 0 out of 0 assignments used, quality = 0.00: Peak 1735 from c13no.peaks (4.01, 0.88, 20.20 ppm; 4.93 A): 1 out of 3 assignments used, quality = 0.51: HD2 PRO 75 + QG2 VAL 77 OK 51 99 53 98 4.8-6.6 3.6/2694=70, 313/1739=60...(5) HB3 SER 79 - QG2 VAL 77 far 2 97 3 - 4.9-8.3 HA GLN 71 - QG2 VAL 77 far 0 63 0 - 7.2-10.4 Violated in 20 structures by 0.90 A. Peak 1736 from c13no.peaks (4.20, 0.88, 20.20 ppm; 4.31 A): 1 out of 4 assignments used, quality = 0.99: HA GLU 76 + QG2 VAL 77 OK 99 99 100 100 4.2-4.6 2.5/1731=81, 3.6/1737=73...(8) HA3 GLY 39 - QG2 VAL 77 far 0 97 0 - 8.7-14.5 HA LEU 86 - QG2 VAL 77 far 0 97 0 - 9.2-13.8 HA GLU 67 - QG2 VAL 77 far 0 96 0 - 9.9-12.5 Violated in 19 structures by 0.16 A. Peak 1737 from c13no.peaks (7.79, 0.88, 20.20 ppm; 3.09 A): 1 out of 1 assignment used, quality = 0.99: H VAL 77 + QG2 VAL 77 OK 99 99 100 100 1.8-2.2 1016/2.1=52, 1028=51...(18) Violated in 0 structures by 0.00 A. Peak 1738 from c13no.peaks (8.04, 0.88, 20.20 ppm; 3.45 A): 1 out of 2 assignments used, quality = 0.93: H ARG 78 + QG2 VAL 77 OK 93 93 100 100 2.2-2.8 1027=93, 1024/2.1=57...(16) H LEU 84 - QG2 VAL 77 far 0 99 0 - 6.6-8.5 Violated in 0 structures by 0.00 A. Peak 1739 from c13no.peaks (8.36, 0.88, 20.20 ppm; 4.73 A): 1 out of 1 assignment used, quality = 0.39: H ARG 74 + QG2 VAL 77 OK 39 98 48 84 4.7-6.6 313/1735=53, 292/1741=50...(4) Violated in 20 structures by 1.17 A. Peak 1741 from c13no.peaks (9.83, 0.88, 20.20 ppm; 4.24 A): 1 out of 1 assignment used, quality = 1.00: H GLU 76 + QG2 VAL 77 OK 100 100 100 100 3.0-4.0 294/1737=76, 3.2/1731=69...(11) Violated in 1 structures by 0.02 A. Peak 1742 from c13no.peaks (0.54, -0.07, 21.49 ppm; 3.05 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + QD2 LEU 96 OK 100 100 100 100 1.9-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 1743 from c13no.peaks (0.91, -0.07, 21.49 ppm; 3.05 A): 2 out of 6 assignments used, quality = 1.00: HB3 LEU 96 + QD2 LEU 96 OK 98 98 100 100 1.9-3.2 3.1=94, 3317/2.1=46...(19) QG2 ILE 100 + QD2 LEU 96 OK 96 97 100 100 1.7-3.6 3465=81, 1609/2.1=63...(21) QD2 LEU 118 - QD2 LEU 96 far 2 100 3 - 3.9-7.6 QD1 LEU 93 - QD2 LEU 96 far 2 73 3 - 3.8-6.4 QD1 LEU 118 - QD2 LEU 96 far 0 81 0 - 5.4-6.3 QG1 VAL 88 - QD2 LEU 96 far 0 100 0 - 7.1-8.2 Violated in 0 structures by 0.00 A. Peak 1744 from c13no.peaks (1.10, -0.07, 21.49 ppm; 3.38 A): 1 out of 2 assignments used, quality = 1.00: QG1 VAL 119 + QD2 LEU 96 OK 100 100 100 100 1.7-2.1 3949=100, 3951/2.1=70...(16) QG2 VAL 88 - QD2 LEU 96 far 0 92 0 - 8.9-9.9 Violated in 0 structures by 0.00 A. Peak 1746 from c13no.peaks (1.88, -0.07, 21.49 ppm; 3.25 A): 1 out of 6 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 2 98 3 - 4.0-4.8 HB3 PRO 112 - QD2 LEU 96 far 0 73 0 - 7.3-9.3 HB3 PRO 109 - QD2 LEU 96 far 0 100 0 - 7.8-9.2 HB2 ARG 124 - QD2 LEU 96 far 0 95 0 - 8.7-12.1 QB ARG 66 - QD2 LEU 96 far 0 76 0 - 9.1-11.4 Violated in 0 structures by 0.00 A. Peak 1747 from c13no.peaks (2.06, -0.07, 21.49 ppm; 4.17 A): 2 out of 6 assignments used, quality = 0.96: HB2 GLN 101 + QD2 LEU 96 OK 87 100 88 100 2.7-4.4 4062/2.1=62, 3.0/1752=47...(35) HB3 PRO 58 + QD2 LEU 96 OK 72 93 80 97 3.1-5.9 232/240=60, 2140/1753=52...(6) HG3 GLN 101 - QD2 LEU 96 far 7 99 8 - 4.3-6.5 HB3 PRO 97 - QD2 LEU 96 far 5 68 8 - 4.4-5.5 QB GLU 99 - QD2 LEU 96 far 2 92 3 - 4.9-6.8 HB2 GLU 125 - QD2 LEU 96 far 0 100 0 - 7.4-12.8 Violated in 0 structures by 0.00 A. Peak 1748 from c13no.peaks (2.30, -0.07, 21.49 ppm; 4.44 A): 1 out of 5 assignments used, quality = 0.85: HG2 PRO 97 + QD2 LEU 96 OK 85 85 100 100 3.6-4.3 2.3/1751=86, 2.3/3327=80...(14) QG GLU 125 - QD2 LEU 96 far 0 100 0 - 7.3-11.5 QB GLN 107 - QD2 LEU 96 far 0 100 0 - 7.5-9.2 HB VAL 88 - QD2 LEU 96 far 0 83 0 - 8.8-11.3 HB2 GLN 64 - QD2 LEU 96 far 0 83 0 - 9.6-11.3 Violated in 1 structures by 0.02 A. Peak 1749 from c13no.peaks (2.79, -0.07, 21.49 ppm; 4.27 A): 1 out of 2 assignments used, quality = 1.00: QB TYR 52 + QD2 LEU 96 OK 100 100 100 100 2.8-3.7 2.1/252=90, 2060=78...(12) HB2 ASP 120 - QD2 LEU 96 far 0 85 0 - 6.3-7.3 Violated in 1 structures by 0.04 A. Peak 1751 from c13no.peaks (3.80, -0.07, 21.49 ppm; 3.71 A): 1 out of 8 assignments used, quality = 0.93: HD2 PRO 97 + QD2 LEU 96 OK 93 93 100 100 1.8-3.0 3413=66, 1.8/3327=66...(19) HA GLU 54 - QD2 LEU 96 far 3 65 5 - 4.3-5.9 HA VAL 104 - QD2 LEU 96 far 0 99 0 - 5.8-7.3 HD3 PRO 58 - QD2 LEU 96 far 0 97 0 - 5.9-6.9 HA LEU 62 - QD2 LEU 96 far 0 76 0 - 6.5-8.1 HA3 GLY 94 - QD2 LEU 96 far 0 90 0 - 6.5-7.5 HA GLU 113 - QD2 LEU 96 far 0 99 0 - 8.4-9.8 HD3 PRO 112 - QD2 LEU 96 far 0 100 0 - 9.2-11.1 Violated in 1 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 2.4-4.3 3500/2.1=95, 3502=82...(27) 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 1 assignment used, quality = 1.00: QD2 LEU 96 + QG2 VAL 119 OK 100 100 100 100 2.2-3.4 3949/2.1=71, 2.1/1754=66...(16) Violated in 0 structures by 0.00 A. Peak 1754 from c13no.peaks (0.55, 0.98, 21.81 ppm; 3.51 A): 1 out of 1 assignment used, quality = 0.94: QD1 LEU 96 + QG2 VAL 119 OK 94 95 100 100 3.3-4.0 2.1/1753=68, 3319/2.1=67...(13) Violated in 16 structures by 0.26 A. Peak 1755 from c13no.peaks (2.27, 0.98, 21.81 ppm; 2.90 A): 2 out of 6 assignments used, quality = 1.00: HB VAL 119 + QG2 VAL 119 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 PRO 58 + QG2 VAL 119 OK 97 100 100 97 1.7-2.2 2.3/1758=37, 2.3/1760=33...(19) QG GLU 54 - QG2 VAL 119 far 0 100 0 - 4.3-7.0 HG2 PRO 97 - QG2 VAL 119 far 0 87 0 - 4.9-7.5 HG3 GLU 114 - QG2 VAL 119 far 0 100 0 - 6.8-11.1 HB2 LEU 89 - QG2 VAL 119 far 0 100 0 - 8.6-11.8 Violated in 0 structures by 0.00 A. Peak 1756 from c13no.peaks (3.34, 0.98, 21.81 ppm; 3.99 A): 1 out of 1 assignment used, quality = 0.84: QD ARG 123 + QG2 VAL 119 OK 84 85 100 99 2.0-3.8 4025=84, 2.2/3955=73...(7) Violated in 0 structures by 0.00 A. Peak 1757 from c13no.peaks (3.50, 0.98, 21.81 ppm; 3.20 A): 1 out of 1 assignment used, quality = 0.89: HA VAL 119 + QG2 VAL 119 OK 89 89 100 100 2.5-3.2 3.2=100 Violated in 1 structures by 0.00 A. Peak 1758 from c13no.peaks (3.83, 0.98, 21.81 ppm; 3.84 A): 1 out of 7 assignments used, quality = 0.93: HD3 PRO 58 + QG2 VAL 119 OK 93 93 100 100 3.1-4.2 2156=71, 1.8/1760=68...(14) HA GLU 54 - QG2 VAL 119 poor 20 100 20 - 4.0-6.6 HD2 PRO 97 - QG2 VAL 119 far 0 97 0 - 4.9-7.1 HD3 PRO 98 - QG2 VAL 119 far 0 99 0 - 8.1-10.4 HD2 PRO 126 - QG2 VAL 119 far 0 99 0 - 8.2-12.7 HD3 PRO 112 - QG2 VAL 119 far 0 76 0 - 9.1-11.2 QA GLY 128 - QG2 VAL 119 far 0 98 0 - 9.5-14.9 Violated in 7 structures by 0.07 A. Peak 1759 from c13no.peaks (3.91, 0.98, 21.81 ppm; 4.00 A): 1 out of 4 assignments used, quality = 0.92: HA ALA 116 + QG2 VAL 119 OK 92 93 100 99 1.9-4.0 3959/2.1=58, 624/806=49...(13) HA ALA 115 - QG2 VAL 119 poor 15 68 23 - 4.3-6.9 HA LEU 89 - QG2 VAL 119 far 0 71 0 - 7.8-9.4 HD2 PRO 98 - QG2 VAL 119 far 0 95 0 - 8.7-11.2 Violated in 3 structures by 0.01 A. Peak 1760 from c13no.peaks (4.08, 0.98, 21.81 ppm; 4.07 A): 1 out of 5 assignments used, quality = 0.99: HD2 PRO 58 + QG2 VAL 119 OK 99 99 100 100 1.8-3.4 1.8/1758=81, 2145=70...(13) HA LEU 96 - QG2 VAL 119 far 0 85 0 - 5.1-6.6 HA GLU 114 - QG2 VAL 119 far 0 100 0 - 6.5-9.2 HA TYR 52 - QG2 VAL 119 far 0 90 0 - 6.9-8.0 HA ALA 63 - QG2 VAL 119 far 0 90 0 - 8.7-10.6 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 2 assignments used, quality = 0.88: HA ASP 120 + QG2 VAL 119 OK 88 89 100 100 2.6-3.3 3.0/806=65, 4027/4025=55...(11) HA GLU 125 - QG2 VAL 119 far 0 98 0 - 8.6-11.5 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): 2 out of 5 assignments used, quality = 0.94: HB THR 56 + QG2 THR 56 OK 81 81 100 100 2.1-2.1 2.1=100 HA ALA 61 + QG2 THR 56 OK 72 100 98 74 2.7-3.6 2.1/1768=41, 3.0/894=28...(7) HA ARG 123 - QG2 THR 56 far 0 92 0 - 8.5-12.0 HA ARG 108 - QG2 THR 356 far 0 100 0 - 9.0-37.4 HA GLN 107 - QG2 THR 356 far 0 90 0 - 9.4-35.3 Violated in 0 structures by 0.00 A. Peak 1764 from c13no.peaks (3.84, 1.28, 22.46 ppm; 5.06 A): 2 out of 4 assignments used, quality = 0.98: HA GLU 54 + QG2 THR 56 OK 94 100 95 100 4.3-6.2 2183/236=73, 813/818=61...(8) HD3 PRO 58 + QG2 THR 56 OK 68 81 95 89 5.1-7.0 4.8/827=60, 859/865=50 HD2 PRO 97 - QG2 THR 56 far 2 87 3 - 5.7-9.8 HD3 PRO 98 - QG2 THR 56 far 0 100 0 - 9.8-13.6 Violated in 1 structures by 0.05 A. Peak 1765 from c13no.peaks (2.38, 1.28, 22.46 ppm; 3.72 A): 1 out of 4 assignments used, quality = 0.81: HG3 GLU 60 + QG2 THR 56 OK 81 81 100 100 1.9-3.3 2229=72, 1.8/2231=68...(16) HB2 PRO 58 - QG2 THR 56 far 0 87 0 - 5.9-8.4 HG2 GLU 67 - QG2 THR 56 far 0 100 0 - 8.9-11.4 HG2 GLN 101 - QG2 THR 56 far 0 100 0 - 9.3-13.9 Violated in 1 structures by 0.02 A. Peak 1766 from c13no.peaks (2.15, 1.28, 22.46 ppm; 3.54 A): 2 out of 5 assignments used, quality = 1.00: QG GLU 53 + QG2 THR 56 OK 100 100 100 100 1.9-2.9 2078=71, 2.5/2081=45...(17) HB2 GLU 60 + QG2 THR 56 OK 74 76 98 100 1.9-4.4 1.8/2233=62, 2236=56...(18) HB3 GLN 64 - QG2 THR 56 far 0 99 0 - 5.8-7.4 QB GLU 67 - QG2 THR 56 far 0 65 0 - 7.6-9.4 HB2 LEU 68 - QG2 THR 56 far 0 93 0 - 9.8-11.6 Violated in 0 structures by 0.00 A. Peak 1767 from c13no.peaks (2.00, 1.28, 22.46 ppm; 3.51 A): 2 out of 4 assignments used, quality = 0.99: HB3 GLU 60 + QG2 THR 56 OK 98 98 100 100 2.6-3.7 2233=72, 1.8/2236=61...(15) HB2 GLU 53 + QG2 THR 56 OK 60 78 78 99 3.7-4.6 2102/2.1=54, 2.5/2078=51...(14) QB GLU 54 - QG2 THR 56 far 0 78 0 - 5.5-6.3 QB ARG 123 - QG2 THR 56 far 0 78 0 - 7.1-9.8 Violated in 1 structures by 0.00 A. Peak 1768 from c13no.peaks (1.92, 1.28, 22.46 ppm; 3.60 A): 1 out of 4 assignments used, quality = 0.75: QB ALA 61 + QG2 THR 56 OK 75 76 100 99 1.8-3.5 1600=71, 2.9/894=49...(10) HB3 PRO 112 - QG2 THR 56 far 0 99 0 - 9.4-10.8 HB2 ARG 124 - QG2 THR 56 far 0 85 0 - 9.7-14.6 HG LEU 122 - QG2 THR 56 far 0 87 0 - 9.7-13.8 Violated in 0 structures by 0.00 A. Peak 1769 from c13no.peaks (6.54, 1.28, 22.46 ppm; 4.77 A): 1 out of 1 assignment used, quality = 1.00: QE TYR 52 + QG2 THR 56 OK 100 100 100 100 2.0-5.1 236=100, 47/2.1=94...(12) Violated in 1 structures by 0.03 A. Peak 1770 from c13no.peaks (6.86, 1.28, 22.46 ppm; 4.38 A): 1 out of 2 assignments used, quality = 0.30: HE22 GLN 64 + QG2 THR 56 OK 30 99 30 100 3.7-6.2 928=93, 1.7/1772=93...(6) HZ PHE 92 - QG2 THR 56 far 0 65 0 - 6.5-10.0 Violated in 17 structures by 0.96 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: H ILE 100 - QG2 THR 56 far 0 90 0 - 8.7-13.2 QE PHE 47 - QG2 THR 56 far 0 76 0 - 9.0-10.2 Violated in 20 structures by 3.99 A. Peak 1772 from c13no.peaks (7.67, 1.28, 22.46 ppm; 3.68 A): 1 out of 1 assignment used, quality = 0.51: HE21 GLN 64 + QG2 THR 56 OK 51 76 73 93 2.7-5.0 1.7/1770=55, 919=41...(8) Violated in 18 structures by 0.77 A. Peak 1773 from c13no.peaks (7.75, 1.28, 22.46 ppm; 3.68 A): 1 out of 3 assignments used, quality = 0.60: H THR 56 + QG2 THR 56 OK 60 60 100 100 2.4-2.9 4.0=79, 3.0/704=72...(12) H ALA 63 - QG2 THR 56 far 0 89 0 - 5.3-5.9 H HIS 51 - QG2 THR 56 far 0 83 0 - 6.3-7.3 Violated in 0 structures by 0.00 A. Peak 1774 from c13no.peaks (8.14, 1.28, 22.46 ppm; 5.06 A): 3 out of 4 assignments used, quality = 0.95: H LEU 62 + QG2 THR 56 OK 87 90 98 99 4.4-5.2 3.7/1768=81, 173/894=76...(6) H GLN 64 + QG2 THR 56 OK 46 99 55 84 5.3-6.2 188/919=57, 388/1770=51...(4) HE1 HIS 51 + QG2 THR 56 OK 24 78 35 86 5.6-10.4 258/2078=51, 260/2081=45...(4) H LEU 93 - QG2 THR 56 far 0 100 0 - 8.8-11.8 Violated in 0 structures by 0.00 A. Peak 1775 from c13no.peaks (8.44, 1.28, 22.46 ppm; 4.76 A): 2 out of 2 assignments used, quality = 1.00: H GLU 53 + QG2 THR 56 OK 94 95 100 99 2.1-4.0 2093/2078=64...(9) H GLU 54 + QG2 THR 56 OK 93 100 95 98 4.9-6.0 4.5/2078=58, 4.7/2081=51...(8) Violated in 0 structures by 0.00 A. Peak 1776 from c13no.peaks (8.59, 1.28, 22.46 ppm; 4.48 A): 1 out of 1 assignment used, quality = 0.96: H GLU 60 + QG2 THR 56 OK 96 99 98 100 3.5-4.6 865=96, 860/1765=67...(11) Violated in 1 structures by 0.01 A. Peak 1777 from c13no.peaks (0.28, -0.65, 21.81 ppm; 3.02 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 73 + QD2 LEU 73 OK 99 99 100 100 1.9-2.1 2.1=100 ?HB3 LEU 73 + QD2 LEU 73 OK 24 39 100 62 1.9-3.2 1915/2.1=12, 237/1783=9...(20) HB3 ARG 44 - QD2 LEU 73 far 0 96 0 - 4.6-7.5 QD2 LEU 62 - QD2 LEU 73 far 0 100 0 - 7.4-9.8 Violated in 0 structures by 0.00 A. Peak 1780 from c13no.peaks (0.98, -0.65, 21.81 ppm; 3.38 A): 2 out of 4 assignments used, quality = 1.00: ?HB3 LEU 73 + QD2 LEU 73 OK 100 100 100 100 1.9-3.2 1894=78, 1895/2.1=75...(17) QD2 LEU 87 + QD2 LEU 73 OK 87 87 100 100 1.6-3.1 3134=87, 3110/2.1=64...(29) QD2 LEU 68 - QD2 LEU 73 far 0 91 0 - 6.9-9.3 HG LEU 65 - QD2 LEU 73 far 0 99 0 - 7.5-11.3 Violated in 0 structures by 0.00 A. Peak 1781 from c13no.peaks (1.30, -0.65, 21.81 ppm; 3.78 A): 1 out of 3 assignments used, quality = 0.45: ?HB3 LEU 73 + QD2 LEU 73 OK 45 87 100 52 1.9-3.2 191/198=30, 998/1001=10...(6) HG3 GLN 91 - QD2 LEU 73 far 0 77 0 - 7.5-10.6 HB3 LEU 62 - QD2 LEU 73 far 0 93 0 - 10.0-12.6 Violated in 0 structures by 0.00 A. Peak 1782 from c13no.peaks (1.77, -0.65, 21.81 ppm; 3.35 A): 1 out of 9 assignments used, quality = 1.00: QE MET 83 + QD2 LEU 73 OK 100 100 100 100 1.6-3.6 2937=71, 1635/2.1=65...(25) QB LEU 84 - QD2 LEU 73 poor 17 87 20 - 2.9-5.6 HB2 LEU 86 - QD2 LEU 73 far 17 98 18 - 3.1-6.5 HG2 ARG 78 - QD2 LEU 73 far 0 99 0 - 5.5-8.6 HG2 ARG 70 - QD2 LEU 73 far 0 62 0 - 5.5-8.3 HB3 ARG 74 - QD2 LEU 73 far 0 70 0 - 5.9-7.4 QB ARG 48 - QD2 LEU 73 far 0 96 0 - 6.8-8.8 HB3 GLU 41 - QD2 LEU 73 far 0 75 0 - 7.6-11.3 HB2 LEU 45 - QD2 LEU 73 far 0 87 0 - 9.0-12.3 Violated in 3 structures by 0.02 A. Peak 1783 from c13no.peaks (3.23, -0.65, 21.81 ppm; 3.36 A): 1 out of 4 assignments used, quality = 1.00: HA LEU 73 + QD2 LEU 73 OK 100 100 100 100 1.8-4.1 238=92, 1922/2.1=50...(32) HD2 ARG 70 - QD2 LEU 73 far 0 99 0 - 6.2-8.9 QD ARG 46 - QD2 LEU 73 far 0 79 0 - 9.4-12.0 HB2 PHE 50 - QD2 LEU 73 far 0 67 0 - 9.4-12.2 Violated in 9 structures by 0.22 A. Peak 1784 from c13no.peaks (3.68, -0.65, 21.81 ppm; 3.96 A): 1 out of 2 assignments used, quality = 0.87: HA MET 83 + QD2 LEU 73 OK 87 92 95 100 2.0-4.7 2973=91, 3062/3068=64...(19) HD3 PRO 40 - QD2 LEU 73 far 0 79 0 - 8.4-10.4 Violated in 7 structures by 0.17 A. Peak 1785 from c13no.peaks (4.21, -0.65, 21.81 ppm; 5.23 A): 1 out of 4 assignments used, quality = 0.24: HA LEU 86 + QD2 LEU 73 OK 24 89 28 100 5.7-6.8 4.0/3068=88, 3.0/1101=86...(7) HA GLU 67 - QD2 LEU 73 far 0 99 0 - 6.4-9.7 HA GLU 76 - QD2 LEU 73 far 0 93 0 - 7.3-10.0 HA3 GLY 39 - QD2 LEU 73 far 0 99 0 - 9.5-11.8 Violated in 20 structures by 1.10 A. Peak 1786 from c13no.peaks (7.17, -0.65, 21.81 ppm; 4.11 A): 2 out of 3 assignments used, quality = 0.78: H LEU 86 + QD2 LEU 73 OK 54 72 75 100 4.2-5.2 1101=73, 4.3/3068=56...(14) HD1 TRP 72 + QD2 LEU 73 OK 53 96 55 100 3.6-6.0 227=88, 225/3.1=59...(15) HZ PHE 47 - QD2 LEU 73 poor 15 92 23 72 4.1-7.1 8274/3133=45...(4) Violated in 17 structures by 0.22 A. Peak 1787 from c13no.peaks (7.37, -0.65, 21.81 ppm; 4.35 A): 3 out of 5 assignments used, quality = 1.00: HZ2 TRP 72 + QD2 LEU 73 OK 99 99 100 100 2.3-4.2 198=99, 2.5/207=74...(25) HH2 TRP 72 + QD2 LEU 73 OK 64 64 100 100 2.4-4.2 2.5/198=76, 2.4/218=70...(26) H TRP 72 + QD2 LEU 73 OK 27 70 40 98 4.3-6.0 4.7/106=49, 1341=48...(12) QE PHE 47 - QD2 LEU 73 poor 16 100 35 47 3.4-6.2 318/3133=19, 1926/2.1=12...(6) H GLU 67 - QD2 LEU 73 far 0 87 0 - 6.7-10.0 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 3.4-5.0 1102=100, 1106/3134=77...(14) H ARG 46 - QD2 LEU 73 far 0 67 0 - 9.1-11.0 Violated in 2 structures by 0.02 A. Peak 1789 from c13no.peaks (8.00, -0.65, 21.81 ppm; 3.93 A): 1 out of 2 assignments used, quality = 0.99: H LEU 73 + QD2 LEU 73 OK 99 99 100 100 2.7-4.1 106=99, 1928/2.1=77...(18) H ARG 78 - QD2 LEU 73 far 0 59 0 - 5.3-8.8 Violated in 7 structures by 0.03 A. Peak 1790 from c13no.peaks (8.35, -0.65, 21.81 ppm; 5.13 A): 1 out of 2 assignments used, quality = 0.99: H ARG 74 + QD2 LEU 73 OK 99 99 100 100 3.9-5.0 1001=100, 997/3.1=93...(10) H ARG 48 - QD2 LEU 73 far 0 87 0 - 7.6-9.8 Violated in 0 structures by 0.00 A. Peak 1791 from c13no.peaks (10.33, -0.65, 21.81 ppm; 5.10 A): 1 out of 1 assignment used, quality = 0.98: HE1 TRP 72 + QD2 LEU 73 OK 98 98 100 100 2.3-5.2 262=99, 2.8/198=88...(20) Violated in 2 structures by 0.00 A. Peak 1792 from c13no.peaks (7.88, 1.44, 18.36 ppm; 2.70 A): 2 out of 4 assignments used, quality = 0.96: H ALA 42 + QB ALA 42 OK 91 100 100 91 2.0-2.2 700=87, 4.6/698=15...(5) H ALA 43 + QB ALA 42 OK 53 78 100 67 2.4-3.0 3.6=44, 4.6/700=18...(5) HE21 GLN 71 - QB ALA 42 far 0 89 0 - 6.8-11.6 H VAL 119 - QB ALA 102 far 0 43 0 - 7.8-9.9 Violated in 0 structures by 0.00 A. Peak 1793 from c13no.peaks (8.51, 1.44, 18.36 ppm; 4.01 A): 1 out of 3 assignments used, quality = 0.52: H GLN 101 + QB ALA 102 OK 52 61 100 85 4.3-4.7 457/2.9=66, 469/3448=40 H GLY 127 - QB ALA 102 far 0 52 0 - 5.2-16.8 H LEU 68 - QB ALA 42 far 0 100 0 - 9.7-12.4 Violated in 20 structures by 0.58 A. Peak 1794 from c13no.peaks (7.37, 1.45, 18.62 ppm; 3.23 A): 1 out of 5 assignments used, quality = 0.97: H ARG 103 + QB ALA 102 OK 97 97 100 99 2.8-3.0 242=97, 230/2.9=52...(4) H ILE 100 - QB ALA 102 far 0 100 0 - 4.4-5.3 H TRP 72 - QB ALA 42 far 0 47 0 - 7.5-9.1 HZ2 TRP 72 - QB ALA 42 far 0 67 0 - 8.4-10.6 QE PHE 47 - QB ALA 42 far 0 67 0 - 8.5-10.3 Violated in 0 structures by 0.00 A. Peak 1795 from c13no.peaks (8.09, 1.45, 18.62 ppm; 2.95 A): 1 out of 3 assignments used, quality = 0.99: H ALA 102 + QB ALA 102 OK 99 99 100 100 2.0-2.2 2.9=100 H GLY 106 - QB ALA 102 far 0 76 0 - 4.4-5.1 H LEU 45 - QB ALA 42 far 0 47 0 - 4.5-5.1 Violated in 0 structures by 0.00 A. Peak 1796 from c13no.peaks (2.38, 1.45, 18.62 ppm; 4.20 A): 2 out of 5 assignments used, quality = 0.86: QG GLN 105 + QB ALA 102 OK 74 78 95 100 3.4-4.7 4095/2.1=81, 4097=76...(9) HB2 PRO 98 + QB ALA 102 OK 44 81 73 75 3.7-5.4 2.3/3448=56, ~3437=32, ~484=15 HG2 GLN 101 - QB ALA 102 far 7 100 8 - 3.4-6.1 HG2 GLU 67 - QB ALA 42 far 0 66 0 - 9.4-13.2 QG GLN 105 - QB ALA 342 far 0 45 0 - 9.8-15.5 Violated in 10 structures by 0.06 A. Peak 1797 from c13no.peaks (3.25, 1.44, 18.36 ppm; 4.40 A): 2 out of 7 assignments used, quality = 0.78: QD ARG 46 + QB ALA 42 OK 67 99 98 70 2.4-4.9 694/3.6=42, 1580/2.1=32 QD ARG 103 + QB ALA 102 OK 34 66 65 79 2.4-5.9 445/3558=59, 3560/242=49 HD3 PRO 97 - QB ALA 102 far 0 61 0 - 7.0-8.2 QD ARG 46 - QB ALA 402 far 0 64 0 - 7.2-16.7 HB2 PHE 47 - QB ALA 42 far 0 68 0 - 7.5-9.3 HA LEU 73 - QB ALA 42 far 0 96 0 - 9.2-12.0 HB2 PHE 50 - QB ALA 42 far 0 96 0 - 9.4-11.7 Violated in 1 structures by 0.01 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 2.2-3.8 3.6=100 ?HB3 LEU 73 - HD3 ARG 44 poor 15 58 25 - 5.2-8.4 HB3 LEU 68 - HD3 ARG 44 far 0 92 0 - 6.0-10.4 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 2.2-3.0 3.0=100 ?HB3 LEU 73 - HD3 ARG 44 poor 19 85 23 - 5.2-8.4 QD2 LEU 65 - HD3 ARG 44 far 0 85 0 - 6.2-10.6 Violated in 0 structures by 0.00 A. Peak 1801 from c13no.peaks (0.28, 2.61, 42.84 ppm; 5.07 A): 2 out of 3 assignments used, quality = 0.94: HB3 ARG 44 + HD3 ARG 44 OK 92 92 100 100 2.1-3.8 3.6=100 QD1 LEU 73 + HD3 ARG 44 OK 24 100 38 63 4.2-7.8 206/200=32, 195/186=29...(6) ?HB3 LEU 73 - HD3 ARG 44 poor 10 39 25 - 5.2-8.4 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 - 8.6-11.0 HD3 PRO 75 - HD3 ARG 44 far 0 92 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 1804 from c13no.peaks (2.62, 3.18, 42.84 ppm; 4.27 A): 1 out of 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 - 6.6-9.9 HB3 PHE 50 - HD2 ARG 44 far 0 100 0 - 8.8-13.1 HB3 ASP 37 - HD2 ARG 44 far 0 76 0 - 8.9-15.6 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 1.9-4.1 3.6=100 HB3 LEU 68 - HD2 ARG 44 far 0 96 0 - 7.1-11.3 Violated in 3 structures by 0.01 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 poor 17 87 20 - 4.4-9.3 ?HB3 LEU 73 - HB2 ARG 44 far 2 42 5 - 5.0-10.2 Violated in 0 structures by 0.00 A. Peak 1807 from c13no.peaks (2.74, 1.50, 29.57 ppm; 5.00 A): 2 out of 3 assignments used, quality = 1.00: HA ARG 44 + HB2 ARG 44 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 TRP 72 + HB2 ARG 44 OK 38 68 75 74 2.8-7.4 2643/4.0=34, 5.3/256=29...(6) QB PRO 40 - HB2 ARG 44 poor 19 100 43 46 3.7-7.2 1812/1.8=20, 251/256=11...(5) Violated in 0 structures by 0.00 A. Peak 1808 from c13no.peaks (3.19, 1.50, 29.57 ppm; 5.09 A): 1 out of 2 assignments used, quality = 0.98: HD2 ARG 44 + HB2 ARG 44 OK 98 98 100 100 1.9-4.1 3.6=100 QD ARG 74 - HB2 ARG 44 far 0 100 0 - 8.2-11.4 Violated in 0 structures by 0.00 A. Peak 1809 from c13no.peaks (3.03, 2.73, 60.63 ppm; 5.05 A): 1 out of 1 assignment used, quality = 0.99: HB3 PHE 47 + HA ARG 44 OK 99 100 100 99 2.0-3.8 1.8/1810=88, 4.1/1846=53...(9) Violated in 0 structures by 0.00 A. Peak 1810 from c13no.peaks (3.28, 2.73, 60.63 ppm; 4.70 A): 1 out of 3 assignments used, quality = 0.95: HB2 PHE 47 + HA ARG 44 OK 95 99 100 96 3.4-5.3 1.8/1809=71, 674/1846=49...(8) QD ARG 46 - HA ARG 44 far 4 71 5 - 4.5-7.0 HB2 PHE 50 - HA ARG 44 far 0 83 0 - 7.4-8.7 Violated in 7 structures by 0.11 A. Peak 1811 from c13no.peaks (1.50, 0.29, 29.57 ppm; 4.61 A): 1 out of 4 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 73 - HB3 ARG 44 far 8 63 13 - 5.2-8.9 HB3 LEU 68 - HB3 ARG 44 far 4 89 5 - 5.5-8.8 HB3 LYS 80 - HB3 ARG 44 far 0 100 0 - 10.0-16.5 Violated in 0 structures by 0.00 A. Peak 1812 from c13no.peaks (2.74, 0.29, 29.57 ppm; 4.88 A): 3 out of 3 assignments used, quality = 1.00: HA ARG 44 + HB3 ARG 44 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 TRP 72 + HB3 ARG 44 OK 57 68 90 94 2.1-5.9 3.9/226=45, 2643/4.0=33...(13) QB PRO 40 + HB3 ARG 44 OK 51 100 78 65 3.7-6.3 1567/226=38...(7) 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 4 assignments used, quality = 0.99: HD3 ARG 44 + HB3 ARG 44 OK 99 99 100 100 2.1-3.8 3.6=100 HB2 CYS 69 - HB3 ARG 44 far 14 92 15 - 4.4-9.3 HB3 ASP 37 - HB3 ARG 44 far 0 76 0 - 9.3-12.4 HB3 PHE 50 - HB3 ARG 44 far 0 100 0 - 9.8-11.6 Violated in 0 structures by 0.00 A. Peak 1815 from c13no.peaks (-0.76, 0.29, 29.57 ppm; 5.46 A): 1 out of 1 assignment used, quality = 1.00: HG3 ARG 44 + HB3 ARG 44 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1816 from c13no.peaks (0.60, 3.18, 42.84 ppm; 5.01 A): 1 out of 3 assignments used, quality = 1.00: HG2 ARG 44 + HD2 ARG 44 OK 100 100 100 100 2.2-3.0 3.0=100 ?HB3 LEU 73 - HD2 ARG 44 far 4 84 5 - 5.5-10.1 QD2 LEU 65 - HD2 ARG 44 far 0 99 0 - 7.0-11.0 Violated in 0 structures by 0.00 A. Peak 1817 from c13no.peaks (-0.74, 3.18, 42.84 ppm; 5.08 A): 1 out of 1 assignment used, quality = 0.99: HG3 ARG 44 + HD2 ARG 44 OK 99 99 100 100 2.2-3.0 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 5 assignments used, quality = 0.00: HB2 LEU 45 - HD2 ARG 44 far 7 97 8 - 4.7-8.8 QE MET 83 - HD2 ARG 44 far 0 63 0 - 6.6-10.5 QB LEU 84 - HD2 ARG 44 far 0 97 0 - 7.8-12.5 HB2 LEU 86 - HD2 ARG 44 far 0 85 0 - 8.2-12.3 Violated in 20 structures by 1.64 A. Peak 1819 from c13no.peaks (1.98, 3.18, 42.84 ppm; 4.44 A): 0 out of 1 assignment used, quality = 0.00: QB ARG 70 - HD2 ARG 44 far 0 100 0 - 9.5-12.6 Violated in 20 structures by 6.73 A. Peak 1820 from c13no.peaks (2.24, 2.61, 42.84 ppm; 5.17 A): 0 out of 1 assignment used, quality = 0.00: HB2 MET 83 - HD3 ARG 44 far 0 90 0 - 7.4-12.0 Violated in 20 structures by 4.97 A. Peak 1821 from c13no.peaks (0.30, -0.75, 26.01 ppm; 5.50 A): 1 out of 3 assignments used, quality = 0.97: HB3 ARG 44 + HG3 ARG 44 OK 97 97 100 100 2.3-3.0 3.0=100 QD1 LEU 73 - HG3 ARG 44 poor 10 73 28 51 4.3-8.7 195/199=30, 261/263=21...(4) ?HB3 LEU 73 - HG3 ARG 44 far 5 43 13 - 5.4-9.6 Violated in 0 structures by 0.00 A. Peak 1822 from c13no.peaks (0.61, -0.75, 26.01 ppm; 4.44 A): 1 out of 3 assignments used, quality = 0.99: HG2 ARG 44 + HG3 ARG 44 OK 99 99 100 100 1.8-1.8 1.8=100 QD2 LEU 65 - HG3 ARG 44 far 0 95 0 - 6.8-10.0 Violated in 0 structures by 0.00 A. Peak 1823 from c13no.peaks (1.50, -0.75, 26.01 ppm; 5.23 A): 1 out of 4 assignments used, quality = 1.00: HB2 ARG 44 + HG3 ARG 44 OK 100 100 100 100 2.3-3.0 3.0=100 ?HB3 LEU 73 - HG3 ARG 44 far 6 63 10 - 5.4-9.6 HB3 LEU 68 - HG3 ARG 44 far 4 89 5 - 5.7-9.9 HB3 LYS 80 - HG3 ARG 44 far 0 100 0 - 9.5-17.9 Violated in 0 structures by 0.00 A. Peak 1824 from c13no.peaks (1.59, -0.75, 26.01 ppm; 5.22 A): 2 out of 5 assignments used, quality = 0.74: QB ALA 43 + HG3 ARG 44 OK 64 85 83 92 3.1-6.3 3.6/707=68, 1825/3.0=47...(6) HG LEU 45 + HG3 ARG 44 OK 28 71 70 56 2.7-7.5 1949/4.8=47, 1825/3.0=15 ?HB3 LEU 73 - HG3 ARG 44 far 5 50 10 - 5.4-9.6 QG ARG 48 - HG3 ARG 44 lone 3 63 75 7 2.1-7.8 1988/199=4, 1825/3.0=3 QG ARG 74 - HG3 ARG 44 far 0 100 0 - 7.2-12.4 Violated in 4 structures by 0.03 A. Peak 1825 from c13no.peaks (1.60, 0.29, 29.57 ppm; 5.01 A): 2 out of 6 assignments used, quality = 0.98: QB ALA 43 + HB3 ARG 44 OK 97 99 100 98 3.9-5.3 716/4.0=78, 1651/226=46...(11) HG LEU 45 + HB3 ARG 44 OK 31 95 48 69 3.8-7.1 1949/4.6=62, 1824/3.0=17 ?HB3 LEU 73 - HB3 ARG 44 poor 10 48 20 - 5.2-8.9 QG ARG 48 - HB3 ARG 44 lone 5 90 55 11 3.0-7.7 1988/206=5, 1988/195=2...(4) QG ARG 74 - HB3 ARG 44 far 0 90 0 - 7.2-11.6 QG ARG 66 - HB3 ARG 44 far 0 97 0 - 9.9-13.2 Violated in 1 structures by 0.00 A. Peak 1826 from c13no.peaks (2.62, -0.75, 26.01 ppm; 5.17 A): 1 out of 5 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 far 9 92 10 - 5.4-9.9 HB3 ASP 37 - HG3 ARG 44 far 0 76 0 - 8.1-15.2 HB3 PHE 50 - HG3 ARG 44 far 0 100 0 - 8.8-12.0 HG2 MET 83 - HG3 ARG 44 far 0 81 0 - 9.6-14.7 Violated in 0 structures by 0.00 A. Peak 1827 from c13no.peaks (2.74, -0.75, 26.01 ppm; 4.87 A): 3 out of 3 assignments used, quality = 1.00: HA ARG 44 + HG3 ARG 44 OK 100 100 100 100 2.2-3.8 4.0=100 HB3 TRP 72 + HG3 ARG 44 OK 33 68 58 84 2.9-7.8 5.3/263=39, 6.5/199=34...(7) QB PRO 40 + HG3 ARG 44 OK 23 100 48 49 3.5-8.0 1812/3.0=16, 251/263=15...(6) Violated in 0 structures by 0.00 A. Peak 1828 from c13no.peaks (3.19, -0.75, 26.01 ppm; 5.07 A): 1 out of 3 assignments used, quality = 1.00: HD2 ARG 44 + HG3 ARG 44 OK 100 100 100 100 2.2-3.0 3.0=100 QD ARG 74 - HG3 ARG 44 far 0 98 0 - 7.7-11.8 HD3 PRO 75 - HG3 ARG 44 far 0 99 0 - 9.9-13.9 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 2.5-3.8 4.0=100 HB3 TRP 72 - HG2 ARG 44 poor 13 68 33 58 3.3-7.1 2643/4.9=27, 1812/3.0=18...(4) QB PRO 40 - HG2 ARG 44 poor 8 100 23 37 3.7-8.5 1812/3.0=16, 1827/1.8=12...(4) 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 2.2-3.0 3.0=100 HB2 CYS 69 - HG2 ARG 44 far 0 98 0 - 5.3-9.2 HB3 ASP 37 - HG2 ARG 44 far 0 60 0 - 8.2-15.1 HB3 PHE 50 - HG2 ARG 44 far 0 100 0 - 8.8-12.5 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 = 0.68: HD1 TRP 72 + HD3 ARG 44 OK 68 68 100 100 3.0-6.0 2.6/1836=76, 648/2.9=72...(8) HZ PHE 47 - HD3 ARG 44 far 4 76 5 - 4.1-10.1 H LEU 86 - HD3 ARG 44 far 0 95 0 - 8.9-12.1 Violated in 5 structures by 0.05 A. Peak 1833 from c13no.peaks (7.38, 2.61, 42.84 ppm; 4.89 A): 3 out of 4 assignments used, quality = 0.99: HH2 TRP 72 + HD3 ARG 44 OK 87 92 95 100 2.9-5.9 200=92, 2.5/186=91...(10) HZ2 TRP 72 + HD3 ARG 44 OK 87 87 100 100 2.1-3.9 186=87, 2.5/200=84...(12) QE PHE 47 + HD3 ARG 44 OK 36 93 58 67 1.9-7.8 ~1837=48, 1838/1.8=12...(7) H GLU 67 - HD3 ARG 44 far 0 100 0 - 10.0-14.1 Violated in 0 structures by 0.00 A. Peak 1834 from c13no.peaks (8.45, 2.61, 42.84 ppm; 5.36 A): 1 out of 1 assignment used, quality = 0.71: H ARG 44 + HD3 ARG 44 OK 71 71 100 100 3.5-5.1 715/3.6=84, 3.0/1149=83...(8) Violated in 0 structures by 0.00 A. Peak 1835 from c13no.peaks (8.63, 2.61, 42.84 ppm; 4.82 A): 1 out of 1 assignment used, quality = 1.00: HE ARG 44 + HD3 ARG 44 OK 100 100 100 100 2.3-2.8 2.9=100 Violated in 0 structures by 0.00 A. Peak 1836 from c13no.peaks (10.34, 2.61, 42.84 ppm; 5.41 A): 1 out of 1 assignment used, quality = 0.97: HE1 TRP 72 + HD3 ARG 44 OK 97 97 100 100 2.0-4.2 2.8/186=94, 2.6/1832=72...(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 = 0.26: QD PHE 47 + HD2 ARG 44 OK 26 99 73 36 2.6-7.2 2.2/1838=14, ~1833=12...(4) Violated in 13 structures by 0.47 A. Peak 1838 from c13no.peaks (7.38, 3.18, 42.84 ppm; 5.11 A): 3 out of 3 assignments used, quality = 0.99: HH2 TRP 72 + HD2 ARG 44 OK 92 92 100 100 3.1-5.3 200/1.8=88, 2.5/185=74...(7) HZ2 TRP 72 + HD2 ARG 44 OK 87 87 100 100 2.4-5.0 186/1.8=86, 185=72...(11) QE PHE 47 + HD2 ARG 44 OK 34 93 48 77 3.2-7.9 2.2/1837=68, 1833/1.8=15...(4) Violated in 0 structures by 0.00 A. Peak 1839 from c13no.peaks (8.65, 3.18, 42.84 ppm; 5.31 A): 1 out of 1 assignment used, quality = 0.93: HE ARG 44 + HD2 ARG 44 OK 93 93 100 100 2.8-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 1840 from c13no.peaks (8.12, 1.50, 29.57 ppm; 4.95 A): 1 out of 1 assignment used, quality = 0.93: H LEU 45 + HB2 ARG 44 OK 93 93 100 100 2.3-4.2 4.6=100 Violated in 0 structures by 0.00 A. Peak 1841 from c13no.peaks (8.43, 1.50, 29.57 ppm; 4.74 A): 1 out of 1 assignment used, quality = 0.99: H ARG 44 + HB2 ARG 44 OK 99 99 100 100 2.1-3.6 4.0=100 Violated in 0 structures by 0.00 A. Peak 1842 from c13no.peaks (7.20, 2.73, 60.63 ppm; 5.19 A): 2 out of 2 assignments used, quality = 0.69: HD1 TRP 72 + HA ARG 44 OK 58 87 68 100 3.3-6.7 54/3.0=74, 223/4.9=62...(11) HZ PHE 47 + HA ARG 44 OK 25 92 33 84 4.7-7.5 5.8/1810=45, 5.8/1809=43...(4) Violated in 10 structures by 0.23 A. Peak 1843 from c13no.peaks (7.36, 2.73, 60.63 ppm; 5.23 A): 3 out of 4 assignments used, quality = 0.98: QE PHE 47 + HA ARG 44 OK 88 97 98 93 2.4-5.8 4.4/1810=61, 4.4/1809=56...(7) HZ2 TRP 72 + HA ARG 44 OK 77 99 78 99 3.6-6.7 199/4.0=70, 186/1149=69...(11) H TRP 72 + HA ARG 44 OK 33 95 43 83 5.1-7.0 1652/4.9=65, 5.8/1842=29...(6) H GLU 67 - HA ARG 44 far 0 60 0 - 8.3-10.7 Violated in 0 structures by 0.00 A. Peak 1844 from c13no.peaks (8.12, 2.73, 60.63 ppm; 5.07 A): 1 out of 1 assignment used, quality = 0.93: H LEU 45 + HA ARG 44 OK 93 93 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 1845 from c13no.peaks (8.44, 2.73, 60.63 ppm; 4.51 A): 1 out of 1 assignment used, quality = 0.89: H ARG 44 + HA ARG 44 OK 89 89 100 100 2.7-2.9 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 3.2-3.8 676=76, 397/663=73...(9) 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 4.0-4.6 663=99, 126/3.6=92...(6) Violated in 0 structures by 0.00 A. Peak 1848 from c13no.peaks (8.11, 0.29, 29.57 ppm; 5.41 A): 1 out of 1 assignment used, quality = 1.00: H LEU 45 + HB3 ARG 44 OK 100 100 100 100 2.1-4.1 4.6=100 Violated in 0 structures by 0.00 A. Peak 1849 from c13no.peaks (8.43, 0.29, 29.57 ppm; 4.92 A): 1 out of 1 assignment used, quality = 1.00: H ARG 44 + HB3 ARG 44 OK 100 100 100 100 2.1-3.5 4.0=100 Violated in 0 structures by 0.00 A. Peak 1850 from c13no.peaks (8.11, 0.60, 26.01 ppm; 5.15 A): 1 out of 1 assignment used, quality = 1.00: H LEU 45 + HG2 ARG 44 OK 100 100 100 100 1.9-4.8 4.8=100 Violated in 0 structures by 0.00 A. Peak 1852 from c13no.peaks (6.92, 3.78, 58.45 ppm; 4.76 A): 1 out of 6 assignments used, quality = 1.00: QD PHE 92 + HA LEU 62 OK 100 100 100 100 2.4-4.7 147/779=80, 8289/2368=70...(14) HZ PHE 92 - HA LEU 62 far 0 63 0 - 6.0-7.3 H PHE 50 - HA LEU 45 far 0 52 0 - 6.4-7.2 HE22 GLN 59 - HA LEU 62 far 0 99 0 - 6.7-9.0 H PHE 50 - HA LEU 62 far 0 71 0 - 8.8-9.8 H LEU 96 - HA LEU 62 far 0 92 0 - 8.9-10.1 Violated in 0 structures by 0.00 A. Peak 1853 from c13no.peaks (7.36, 3.23, 57.48 ppm; 5.48 A): 2 out of 3 assignments used, quality = 1.00: H TRP 72 + HA LEU 73 OK 95 96 100 99 4.7-5.0 291/3.6=78, 315/3.0=74...(6) HZ2 TRP 72 + HA LEU 73 OK 94 99 95 100 4.4-6.3 191/2.9=92, 198/1783=87...(12) QE PHE 47 - HA LEU 73 far 0 97 0 - 6.7-9.1 Violated in 0 structures by 0.00 A. Peak 1854 from c13no.peaks (7.99, 3.23, 57.48 ppm; 4.26 A): 1 out of 1 assignment used, quality = 1.00: H LEU 73 + HA LEU 73 OK 100 100 100 100 2.7-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1855 from c13no.peaks (8.36, 3.23, 57.48 ppm; 4.93 A): 1 out of 1 assignment used, quality = 0.99: H ARG 74 + HA LEU 73 OK 99 99 100 100 2.9-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 1856 from c13no.peaks (7.86, 4.19, 57.59 ppm; 3.65 A): 1 out of 2 assignments used, quality = 0.73: H LEU 118 + HA LEU 118 OK 73 73 100 100 2.8-2.9 3.0=100 H GLU 114 - HA LEU 118 far 0 63 0 - 9.0-9.4 Violated in 0 structures by 0.00 A. Peak 1857 from c13no.peaks (7.94, 4.19, 57.59 ppm; 4.02 A): 1 out of 4 assignments used, quality = 0.72: H GLY 121 + HA LEU 118 OK 72 78 100 92 3.4-4.0 619=77, 1318/4004=31...(5) H VAL 104 - HA LEU 118 far 0 78 0 - 5.9-7.0 H ALA 115 - HA LEU 118 far 0 100 0 - 7.5-7.9 H GLY 128 - HA LEU 118 far 0 100 0 - 8.7-16.2 Violated in 1 structures by 0.00 A. Peak 1858 from c13no.peaks (6.44, 3.97, 57.62 ppm; 5.42 A): 1 out of 1 assignment used, quality = 1.00: HE22 GLN 91 + HA GLN 91 OK 100 100 100 100 1.9-4.7 5.0=100 Violated in 0 structures by 0.00 A. Peak 1859 from c13no.peaks (6.69, 3.97, 57.62 ppm; 5.15 A): 1 out of 3 assignments used, quality = 0.81: HE21 GLN 91 + HA GLN 91 OK 81 81 100 100 2.1-4.6 5.0=100 HE22 GLN 101 - HA GLN 91 far 0 83 0 - 7.2-8.8 HE22 GLN 105 - HA GLN 91 far 0 100 0 - 8.3-11.7 Violated in 0 structures by 0.00 A. Peak 1860 from c13no.peaks (7.62, 3.97, 57.62 ppm; 5.16 A): 1 out of 2 assignments used, quality = 0.99: H ALA 95 + HA GLN 91 OK 99 100 100 100 3.9-4.8 431/1861=80, 3.6/3220=79...(7) HE21 GLN 101 - HA GLN 91 far 0 100 0 - 7.2-8.9 Violated in 0 structures by 0.00 A. Peak 1861 from c13no.peaks (7.78, 3.97, 57.62 ppm; 4.24 A): 1 out of 2 assignments used, quality = 0.99: H GLY 94 + HA GLN 91 OK 99 100 100 99 3.1-3.7 435=74, 2.9/3220=67...(6) H GLU 90 - HA GLN 91 far 3 63 5 - 4.9-5.4 Violated in 0 structures by 0.00 A. Peak 1862 from c13no.peaks (7.93, 3.97, 57.62 ppm; 4.31 A): 1 out of 1 assignment used, quality = 0.93: H GLN 91 + HA GLN 91 OK 93 93 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1863 from c13no.peaks (8.12, 3.97, 57.62 ppm; 5.27 A): 1 out of 1 assignment used, quality = 0.91: H LEU 93 + HA GLN 91 OK 91 92 100 99 3.9-4.7 421/3.6=78, 438/1861=72...(6) Violated in 0 structures by 0.00 A. Peak 1864 from c13no.peaks (6.93, 3.75, 57.75 ppm; 4.44 A): 2 out of 2 assignments used, quality = 1.00: H LEU 96 + HA LEU 93 OK 100 100 100 100 2.7-3.8 1188/3332=69...(13) QD PHE 92 + HA LEU 93 OK 93 93 100 100 2.6-4.1 148/3332=63, 3289/881=55...(16) Violated in 0 structures by 0.00 A. Peak 1865 from c13no.peaks (7.62, 3.75, 57.75 ppm; 5.14 A): 2 out of 2 assignments used, quality = 1.00: HE21 GLN 101 + HA LEU 93 OK 100 100 100 100 2.1-4.2 1199/2.9=72...(15) H ALA 95 + HA LEU 93 OK 100 100 100 100 3.5-4.1 431/3.6=89, 2.9/3274=82...(13) Violated in 0 structures by 0.00 A. Peak 1866 from c13no.peaks (7.76, 3.75, 57.75 ppm; 4.95 A): 1 out of 4 assignments used, quality = 0.96: H GLY 94 + HA LEU 93 OK 96 96 100 100 3.5-3.6 3.6=100 H GLU 90 - HA LEU 93 far 0 90 0 - 7.1-8.2 H ALA 117 - HA LEU 93 far 0 100 0 - 9.4-11.4 H ALA 61 - HA LEU 93 far 0 68 0 - 9.5-11.9 Violated in 0 structures by 0.00 A. Peak 1867 from c13no.peaks (8.13, 3.75, 57.75 ppm; 4.05 A): 1 out of 2 assignments used, quality = 1.00: H LEU 93 + HA LEU 93 OK 100 100 100 100 2.8-2.9 3.0=100 H LEU 62 - HA LEU 93 far 0 96 0 - 8.8-11.0 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 - 5.4-7.2 Violated in 20 structures by 2.40 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 2.9-4.1 665/1.8=90, 4.6=85...(8) 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 2.1-3.6 4.0=91, 685/1.8=86...(12) Violated in 0 structures by 0.00 A. Peak 1871 from c13no.peaks (8.12, 1.76, 42.19 ppm; 3.37 A): 2 out of 4 assignments used, quality = 1.00: H LEU 62 + HB2 LEU 62 OK 99 99 100 100 2.1-2.3 883=99, 885/1.8=73...(14) H LEU 45 + HB2 LEU 45 OK 93 93 100 100 2.1-2.6 685=91, 687/1.8=63...(14) H GLN 64 - HB2 LEU 62 far 0 100 0 - 4.9-5.7 H LEU 93 - HB2 LEU 62 far 0 98 0 - 5.9-10.3 Violated in 0 structures by 0.00 A. Peak 1872 from c13no.peaks (7.56, 1.76, 42.19 ppm; 4.16 A): 1 out of 1 assignment used, quality = 0.93: H ARG 46 + HB2 LEU 45 OK 93 93 100 100 2.3-3.5 665=91, 667/1.8=81...(9) Violated in 0 structures by 0.00 A. Peak 1873 from c13no.peaks (3.96, 1.31, 42.19 ppm; 4.02 A): 2 out of 5 assignments used, quality = 0.99: HA GLN 59 + HB3 LEU 62 OK 97 100 98 100 2.7-4.8 2198/1.8=60, 2196/3.1=58...(14) HA PRO 112 + HB3 LEU 62 OK 59 76 78 100 3.3-6.4 3746/3.1=40, 3745/3.1=38...(20) HA LEU 89 - HB3 LEU 62 far 0 81 0 - 5.4-7.8 HA ALA 115 - HB3 LEU 62 far 0 83 0 - 7.6-9.7 HA GLN 91 - HB3 LEU 62 far 0 95 0 - 8.8-11.5 Violated in 0 structures by 0.00 A. Peak 1874 from c13no.peaks (3.96, 1.75, 42.19 ppm; 4.05 A): 3 out of 8 assignments used, quality = 0.99: HA GLN 59 + HB2 LEU 62 OK 97 100 98 100 2.3-4.0 2198=74, 877/883=62...(13) HA ARG 46 + HB2 LEU 45 OK 53 73 75 97 3.9-5.4 2.9/665=68, ~667=42...(9) HA PRO 112 + HB2 LEU 62 OK 23 76 30 99 4.5-6.2 3746/3.1=40, 3745/3.1=39...(18) HA LEU 89 - HB2 LEU 62 far 0 81 0 - 5.7-8.7 QD PRO 38 - HB2 LEU 45 far 0 60 0 - 6.5-11.4 HA ALA 115 - HB2 LEU 62 far 0 83 0 - 7.5-9.5 HA GLN 91 - HB2 LEU 62 far 0 95 0 - 8.8-11.8 QA GLY 106 - HB2 LEU 345 far 0 99 0 - 9.1-39.4 Violated in 0 structures by 0.00 A. Peak 1875 from c13no.peaks (4.03, 1.76, 42.19 ppm; 3.97 A): 0 out of 2 assignments used, quality = 0.00: HA ALA 43 - HB2 LEU 45 far 12 78 15 - 4.6-6.3 HA GLU 90 - HB2 LEU 62 far 0 95 0 - 9.9-12.9 Violated in 20 structures by 1.38 A. Peak 1877 from c13no.peaks (8.13, 1.31, 42.19 ppm; 3.89 A): 1 out of 3 assignments used, quality = 0.96: H LEU 62 + HB3 LEU 62 OK 96 96 100 100 2.1-3.6 4.0=90, 883/1.8=87...(14) H GLN 64 - HB3 LEU 62 far 0 100 0 - 4.8-5.8 H LEU 93 - HB3 LEU 62 far 0 100 0 - 6.3-9.7 Violated in 0 structures by 0.00 A. Peak 1878 from c13no.peaks (7.74, 1.75, 42.19 ppm; 4.10 A): 1 out of 4 assignments used, quality = 0.97: H ALA 63 + HB2 LEU 62 OK 97 97 100 100 2.8-3.7 899=96, 901/1.8=86...(7) H ALA 117 - HB2 LEU 62 far 0 78 0 - 6.5-8.1 H GLU 90 - HB2 LEU 62 far 0 98 0 - 8.8-11.5 H THR 56 - HB2 LEU 62 far 0 78 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 1879 from c13no.peaks (3.49, 1.57, 42.42 ppm; 4.63 A): 1 out of 1 assignment used, quality = 0.99: HA VAL 119 + HB3 LEU 122 OK 99 99 100 100 3.7-4.8 4006/4013=85...(9) Violated in 2 structures by 0.01 A. Peak 1881 from c13no.peaks (7.82, 1.57, 42.42 ppm; 4.48 A): 1 out of 2 assignments used, quality = 0.92: H ARG 123 + HB3 LEU 122 OK 92 92 100 100 3.1-4.3 4.6=94, 593/1327=82...(10) H LEU 118 - HB3 LEU 122 far 0 93 0 - 7.7-9.4 Violated in 0 structures by 0.00 A. Peak 1882 from c13no.peaks (3.49, 1.85, 42.42 ppm; 4.44 A): 1 out of 1 assignment used, quality = 0.99: HA VAL 119 + HB2 LEU 122 OK 99 99 100 100 2.1-4.2 4006/3.1=79, 1879/1.8=73...(8) Violated in 0 structures by 0.00 A. Peak 1884 from c13no.peaks (7.81, 1.85, 42.42 ppm; 4.49 A): 1 out of 2 assignments used, quality = 0.98: H ARG 123 + HB2 LEU 122 OK 98 98 100 100 2.4-4.2 4.6=94, 593/1326=78...(9) H LEU 118 - HB2 LEU 122 far 0 83 0 - 6.1-8.0 Violated in 0 structures by 0.00 A. Peak 1885 from c13no.peaks (7.96, 1.85, 42.42 ppm; 5.18 A): 2 out of 3 assignments used, quality = 0.99: H GLY 121 + HB2 LEU 122 OK 98 98 100 100 4.3-4.8 1319=87, 617/3986=83...(11) H VAL 104 + HB2 LEU 122 OK 24 98 55 45 4.5-7.1 726/3.1=27, 4.3/568=19, ~452=5 H GLY 128 - HB2 LEU 122 far 0 89 0 - 7.4-14.8 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 4 assignments used, quality = 0.26: HA LEU 86 + HB3 LEU 89 OK 26 100 28 94 3.4-6.6 1888/1.8=71...(3) Violated in 18 structures by 1.16 A. Peak 1888 from c13no.peaks (4.20, 2.27, 42.58 ppm; 4.50 A): 1 out of 1 assignment used, quality = 0.84: HA LEU 86 + HB2 LEU 89 OK 84 97 93 93 3.0-6.0 1886/1.8=70, 3088/4.0=52 Violated in 11 structures by 0.24 A. Peak 1889 from c13no.peaks (7.76, 2.27, 42.58 ppm; 4.68 A): 1 out of 3 assignments used, quality = 0.90: H GLU 90 + HB2 LEU 89 OK 90 90 100 100 2.2-3.7 4.3=100 H GLY 94 - HB2 LEU 89 far 0 96 0 - 5.7-8.5 H ALA 117 - HB2 LEU 89 far 0 100 0 - 8.9-12.1 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 2.1-4.2 4.3=100 H GLY 94 - HB3 LEU 89 far 0 87 0 - 5.7-8.5 H ALA 117 - HB3 LEU 89 far 0 100 0 - 7.9-11.4 H ALA 63 - HB3 LEU 89 far 0 60 0 - 9.8-12.9 Violated in 0 structures by 0.00 A. Peak 1893 from c13no.peaks (0.97, 0.97, 42.84 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Reference assignment not found:?HB3 LEU 73 -?HB3 LEU 73 Peak 1894 from c13no.peaks (-0.64, 0.97, 42.84 ppm; 4.15 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 +?HB3 LEU 73 OK 100 100 100 100 1.9-3.2 2.1/1895=94, 2.1/1896=94...(17) Violated in 0 structures by 0.00 A. Peak 1895 from c13no.peaks (0.28, 0.97, 42.84 ppm; 3.99 A): 1 out of 3 assignments used, quality = 0.99: QD1 LEU 73 +?HB3 LEU 73 OK 99 99 100 100 1.9-3.1 2.1/1896=91, 2.1/1894=89...(17) 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 2.1/1895=92, 2.1/1894=89...(9) Violated in 0 structures by 0.00 A. Peak 1897 from c13no.peaks (1.77, 0.97, 42.84 ppm; 4.70 A): 2 out of 9 assignments used, quality = 1.00: QE MET 83 +?HB3 LEU 73 OK 100 100 100 100 2.0-4.6 1782/1894=91...(13) QB LEU 84 +?HB3 LEU 73 OK 49 95 53 99 4.4-7.6 2939/1895=80...(7) HG2 ARG 70 -?HB3 LEU 73 poor 15 73 20 - 4.7-8.6 Violated in 0 structures by 0.00 A. Peak 1898 from c13no.peaks (2.16, 0.97, 42.84 ppm; 5.05 A): 1 out of 4 assignments used, quality = 0.61: HG3 MET 83 +?HB3 LEU 73 OK 61 98 63 99 3.3-7.0 2956/1894=83...(7) QB GLN 71 -?HB3 LEU 73 poor 19 87 25 86 5.8-8.2 751/753=78, 3.2/278=35 Violated in 15 structures by 0.86 A. Peak 1899 from c13no.peaks (3.23, 0.97, 42.84 ppm; 4.42 A): 1 out of 3 assignments used, quality = 0.99: HA LEU 73 +?HB3 LEU 73 OK 99 99 100 100 2.2-3.0 2649=100, 3.0/753=95...(9) Violated in 0 structures by 0.00 A. Peak 1900 from c13no.peaks (0.97, 1.26, 42.84 ppm; 3.72 A): 1 out of 4 assignments used, quality = 1.00: ?HB3 LEU 73 + HB2 LEU 73 OK 100 100 100 100 1.8-1.8 1911=100, 1896/3.0=76...(12) QD2 LEU 68 - HB2 LEU 73 far 0 100 0 - 8.6-11.3 Violated in 0 structures by 0.00 A. Peak 1901 from c13no.peaks (0.77, 1.26, 42.84 ppm; 3.91 A): 3 out of 5 assignments used, quality = 0.99: ?HB3 LEU 73 + HB2 LEU 73 OK 81 97 100 83 1.8-1.8 8277/3.1=37, 754/4.0=32...(8) HG LEU 73 + HB2 LEU 73 OK 81 81 100 100 2.3-3.0 3.0=100 HG LEU 73 +?HB3 LEU 73 OK 63 69 100 92 2.4-3.0 2.1/1920=43, 2.1/243=39...(7) QD1 LEU 65 - HB2 LEU 73 far 0 89 0 - 10.0-12.5 Violated in 0 structures by 0.00 A. Peak 1902 from c13no.peaks (1.77, 1.26, 42.84 ppm; 4.66 A): 4 out of 19 assignments used, quality = 1.00: QE MET 83 + HB2 LEU 73 OK 100 100 100 100 1.7-4.4 8123/1.8=97, 1782/3.1=84...(16) QE MET 83 +?HB3 LEU 73 OK 85 90 100 94 2.0-4.6 1782/243=41...(8) QB LEU 84 + HB2 LEU 73 OK 45 95 48 100 4.6-7.7 2938/3.1=69, 2939/3.1=64...(21) QB LEU 84 +?HB3 LEU 73 OK 26 83 53 60 4.4-7.6 2939/1920=38, 2938/243=36 HG2 ARG 70 -?HB3 LEU 73 poor 12 62 20 - 4.7-8.6 HG2 ARG 70 - HB2 LEU 73 far 11 73 15 - 4.7-9.1 HB3 ARG 74 - HB2 LEU 73 far 6 60 10 - 5.1-7.2 HG2 ARG 78 - HB2 LEU 73 far 5 100 5 - 4.8-9.6 HB2 LEU 86 - HB2 LEU 73 far 0 100 0 - 6.0-10.0 QD LYS 80 - HB2 LEU 73 far 0 65 0 - 6.3-11.2 HB3 GLU 41 - HB2 LEU 73 far 0 65 0 - 9.3-13.9 QB ARG 48 - HB2 LEU 73 far 0 93 0 - 9.5-12.1 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 14 assignments used, quality = 0.88: HG3 MET 83 + HB2 LEU 73 OK 84 93 90 100 2.5-5.9 2956/3.1=62, ~8123=56...(26) HG3 MET 83 +?HB3 LEU 73 OK 26 82 48 67 3.3-7.0 2956/243=34...(3) QB GLN 71 - HB2 LEU 73 far 0 100 0 - 6.4-8.8 HG3 PRO 40 - HB2 LEU 73 far 0 71 0 - 7.2-10.5 HB2 LEU 68 - HB2 LEU 73 far 0 65 0 - 8.1-11.2 QB GLU 85 - HB2 LEU 73 far 0 95 0 - 8.1-10.1 QB GLU 67 - HB2 LEU 73 far 0 93 0 - 8.8-12.1 QG GLU 90 - HB2 LEU 73 far 0 100 0 - 9.3-12.8 Violated in 9 structures by 0.24 A. Peak 1904 from c13no.peaks (3.63, 0.97, 42.84 ppm; 5.50 A): 1 out of 1 assignment used, quality = 0.94: HA ARG 70 +?HB3 LEU 73 OK 94 95 100 100 2.5-5.6 319/753=85, 2610/999=68...(7) Violated in 3 structures by 0.01 A. Peak 1905 from c13no.peaks (3.63, 1.26, 42.84 ppm; 5.40 A): 2 out of 2 assignments used, quality = 0.98: HA ARG 70 + HB2 LEU 73 OK 94 95 100 99 2.7-6.1 1904/1.8=80, 2610/4.6=68...(10) HA ARG 70 +?HB3 LEU 73 OK 65 83 100 79 2.5-5.6 2610/998=42, 319/752=39...(4) Violated in 0 structures by 0.00 A. Peak 1906 from c13no.peaks (8.00, 0.97, 42.84 ppm; 4.47 A): 1 out of 2 assignments used, quality = 0.99: H LEU 73 +?HB3 LEU 73 OK 99 99 100 100 2.0-3.2 753=100, 3.0/2649=91...(12) Violated in 0 structures by 0.00 A. Peak 1907 from c13no.peaks (8.00, 1.26, 42.84 ppm; 4.33 A): 2 out of 4 assignments used, quality = 1.00: H LEU 73 + HB2 LEU 73 OK 99 99 100 100 2.9-3.7 4.0=100 H LEU 73 +?HB3 LEU 73 OK 87 89 100 97 2.0-3.2 752=46, 3.0/235=41...(9) H ARG 78 - HB2 LEU 73 far 0 63 0 - 6.2-8.6 Violated in 0 structures by 0.00 A. Peak 1908 from c13no.peaks (0.79, 0.79, 27.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 73 + HG LEU 73 OK 100 100 - 100 Peak 1909 from c13no.peaks (-0.64, 0.79, 27.31 ppm; 3.66 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + HG LEU 73 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 1910 from c13no.peaks (1.26, 0.79, 27.31 ppm; 4.33 A): 2 out of 3 assignments used, quality = 1.00: HB2 LEU 73 + HG LEU 73 OK 100 100 100 100 2.3-3.0 3.0=100 ?HB3 LEU 73 + HG LEU 73 OK 86 92 100 94 2.4-3.0 1920/2.1=45, 243/2.1=43...(7) HG3 GLN 91 - HG LEU 73 far 0 83 0 - 9.6-13.4 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, 3.0/1896=78...(12) Violated in 0 structures by 0.00 A. Peak 1912 from c13no.peaks (1.78, 0.79, 27.31 ppm; 4.08 A): 1 out of 8 assignments used, quality = 1.00: QE MET 83 + HG LEU 73 OK 100 100 100 100 1.8-4.3 1782/2.1=86, 1635/2.1=82...(16) QB LEU 84 - HG LEU 73 far 8 81 10 - 4.3-6.8 HB3 ARG 74 - HG LEU 73 far 6 81 8 - 4.7-8.0 HG LEU 86 - HG LEU 73 far 3 60 5 - 4.3-8.4 HG2 ARG 78 - HG LEU 73 far 0 99 0 - 5.1-9.9 HB2 LEU 86 - HG LEU 73 far 0 96 0 - 5.4-9.4 HB3 GLU 41 - HG LEU 73 far 0 85 0 - 7.9-14.4 QB ARG 48 - HG LEU 73 far 0 99 0 - 8.2-12.1 Violated in 4 structures by 0.04 A. Peak 1913 from c13no.peaks (2.29, 0.79, 27.31 ppm; 5.05 A): 0 out of 5 assignments used, quality = 0.00: HB VAL 88 - HG LEU 73 far 0 63 0 - 6.8-10.8 HG2 PRO 40 - HG LEU 73 far 0 63 0 - 7.0-11.3 HG3 GLU 76 - HG LEU 73 far 0 97 0 - 7.7-12.5 HB2 LEU 89 - HG LEU 73 far 0 60 0 - 8.9-13.1 HG2 GLU 41 - HG LEU 73 far 0 81 0 - 9.6-14.3 Violated in 20 structures by 2.29 A. Peak 1914 from c13no.peaks (3.23, 0.79, 27.31 ppm; 4.82 A): 1 out of 2 assignments used, quality = 1.00: HA LEU 73 + HG LEU 73 OK 100 100 100 100 2.1-3.6 4.3=100 HD2 ARG 70 - HG LEU 73 far 0 100 0 - 6.1-9.7 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 17 39 100 43 2.4-3.0 1777/2.1=17, 755/1936=7...(9) HB3 ARG 44 - HG LEU 73 far 0 93 0 - 4.5-9.9 QD2 LEU 62 - HG LEU 73 far 0 100 0 - 9.8-12.2 Violated in 0 structures by 0.00 A. Peak 1916 from c13no.peaks (0.28, 0.28, 26.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 73 + QD1 LEU 73 OK 100 100 - 100 Peak 1918 from c13no.peaks (0.75, 0.28, 26.98 ppm; 2.59 A): 3 out of 6 assignments used, quality = 0.99: QD1 LEU 84 + QD1 LEU 73 OK 91 93 100 97 1.6-3.0 2997=73, 3067/2.1=34...(18) QD1 LEU 87 + QD1 LEU 73 OK 80 93 88 98 1.6-4.1 3115=64, 2.1/3110=43...(26) ?HB3 LEU 73 + QD1 LEU 73 OK 54 96 100 56 1.9-3.1 1932/2.1=15...(12) QD1 LEU 65 - QD1 LEU 73 far 0 100 0 - 7.1-9.8 QD2 LEU 45 - QD1 LEU 73 far 0 73 0 - 7.2-11.7 QD2 LEU 89 - QD1 LEU 73 far 0 90 0 - 7.6-10.0 Violated in 0 structures by 0.00 A. Peak 1919 from c13no.peaks (0.97, 0.28, 26.98 ppm; 3.06 A): 2 out of 4 assignments used, quality = 1.00: ?HB3 LEU 73 + QD1 LEU 73 OK 100 100 100 100 1.9-3.1 1895=70, 1896/2.1=64...(17) QD2 LEU 87 + QD1 LEU 73 OK 65 65 100 100 1.6-3.8 2.1/3115=65, 3110=61...(28) QD2 LEU 68 - QD1 LEU 73 far 0 100 0 - 5.9-9.7 HG LEU 65 - QD1 LEU 73 far 0 100 0 - 6.8-10.9 Violated in 0 structures by 0.00 A. Peak 1920 from c13no.peaks (1.26, 0.28, 26.98 ppm; 3.61 A): 2 out of 3 assignments used, quality = 1.00: HB2 LEU 73 + QD1 LEU 73 OK 100 100 100 100 1.9-3.2 3.1=100 ?HB3 LEU 73 + QD1 LEU 73 OK 85 92 100 93 1.9-3.1 242=38, 243/2.1=35...(9) HG3 GLN 91 - QD1 LEU 73 far 0 83 0 - 7.2-11.3 Violated in 0 structures by 0.00 A. Peak 1921 from c13no.peaks (1.78, 0.28, 26.98 ppm; 3.30 A): 4 out of 11 assignments used, quality = 1.00: QE MET 83 + QD1 LEU 73 OK 99 99 100 100 1.7-3.4 1635=90, 1782/2.1=61...(24) QB LEU 84 + QD1 LEU 73 OK 59 68 88 100 3.0-5.1 2.3/2997=69, 2.5/2993=47...(25) HG LEU 87 + QD1 LEU 73 OK 57 65 88 100 1.7-4.5 2.1/3115=73, 2.1/3110=68...(24) HG LEU 86 + QD1 LEU 73 OK 24 73 38 88 3.2-7.1 ~3068=37, 3066/2.1=29...(12) HB2 LEU 86 - QD1 LEU 73 poor 18 89 20 - 3.1-7.5 HG2 ARG 78 - QD1 LEU 73 far 2 95 3 - 3.8-8.9 HB3 ARG 74 - QD1 LEU 73 far 0 90 0 - 4.6-7.3 QB ARG 48 - QD1 LEU 73 far 0 100 0 - 6.1-9.9 HB3 GLU 41 - QD1 LEU 73 far 0 93 0 - 7.6-12.1 HB2 LEU 45 - QD1 LEU 73 far 0 68 0 - 8.8-13.0 HB2 LEU 62 - QD1 LEU 73 far 0 60 0 - 9.9-13.4 Violated in 0 structures by 0.00 A. Peak 1922 from c13no.peaks (3.22, 0.28, 26.98 ppm; 3.92 A): 1 out of 4 assignments used, quality = 0.97: HA LEU 73 + QD1 LEU 73 OK 97 97 100 100 2.4-3.9 4.1=90, 1783/2.1=80...(36) QD ARG 74 - QD1 LEU 73 far 3 60 5 - 4.4-7.0 HD2 ARG 70 - QD1 LEU 73 far 0 100 0 - 4.9-8.4 QD ARG 46 - QD1 LEU 73 far 0 57 0 - 7.4-12.9 Violated in 0 structures by 0.00 A. Peak 1923 from c13no.peaks (3.74, 0.28, 26.98 ppm; 4.52 A): 1 out of 3 assignments used, quality = 0.78: HA LEU 84 + QD1 LEU 73 OK 78 78 100 100 1.7-3.8 4.0/2997=71, 2.5/2939=71...(20) HA VAL 88 - QD1 LEU 73 poor 16 71 23 - 5.0-7.7 HA LEU 45 - QD1 LEU 73 far 0 78 0 - 7.8-11.8 Violated in 0 structures by 0.00 A. Peak 1924 from c13no.peaks (3.66, 0.28, 26.98 ppm; 4.58 A): 1 out of 1 assignment used, quality = 0.85: HA MET 83 + QD1 LEU 73 OK 85 100 85 100 2.4-5.6 2972=96, 2973/2.1=87...(19) Violated in 4 structures by 0.16 A. Peak 1925 from c13no.peaks (7.12, 0.28, 26.98 ppm; 4.00 A): 2 out of 2 assignments used, quality = 0.91: HZ3 TRP 72 + QD1 LEU 73 OK 74 85 88 100 2.8-5.0 218/2.1=55, 217=47...(21) HE3 TRP 72 + QD1 LEU 73 OK 67 100 68 100 2.7-5.3 211/2.1=65, 208/3.1=56...(16) Violated in 8 structures by 0.24 A. Peak 1926 from c13no.peaks (7.37, 0.28, 26.98 ppm; 4.40 A): 4 out of 5 assignments used, quality = 0.97: HZ2 TRP 72 + QD1 LEU 73 OK 82 100 83 100 2.3-5.6 198/2.1=82, 191/3.1=69...(27) HH2 TRP 72 + QD1 LEU 73 OK 54 60 90 100 2.9-5.5 2.4/217=51, ~198=50...(25) H TRP 72 + QD1 LEU 73 OK 47 76 65 96 2.9-6.2 4.7/1928=52, 1341/2.1=47...(12) QE PHE 47 + QD1 LEU 73 OK 37 100 63 59 3.3-7.1 318/3115=23, 316/3148=19...(10) H GLU 67 - QD1 LEU 73 far 0 85 0 - 6.7-9.7 Violated in 1 structures by 0.00 A. Peak 1927 from c13no.peaks (7.57, 0.28, 26.98 ppm; 4.99 A): 1 out of 2 assignments used, quality = 1.00: H LEU 87 + QD1 LEU 73 OK 100 100 100 100 2.9-4.9 1103=100, 1104/3115=90...(14) H ARG 46 - QD1 LEU 73 far 0 73 0 - 8.0-12.0 Violated in 0 structures by 0.00 A. Peak 1928 from c13no.peaks (8.00, 0.28, 26.98 ppm; 3.64 A): 1 out of 1 assignment used, quality = 1.00: H LEU 73 + QD1 LEU 73 OK 100 100 100 100 1.8-4.4 755=71, 106/2.1=65...(18) Violated in 9 structures by 0.25 A. Peak 1929 from c13no.peaks (8.35, 0.28, 26.98 ppm; 5.02 A): 1 out of 2 assignments used, quality = 1.00: H ARG 74 + QD1 LEU 73 OK 100 100 100 100 1.8-4.6 997/3.1=92, 290/1928=82...(10) H ARG 48 - QD1 LEU 73 far 0 73 0 - 6.8-10.7 Violated in 0 structures by 0.00 A. Peak 1930 from c13no.peaks (-0.65, 0.28, 26.98 ppm; 2.98 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 73 + QD1 LEU 73 OK 99 99 100 100 1.9-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 1931 from c13no.peaks (0.80, -0.65, 21.81 ppm; 3.25 A): 2 out of 5 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 83 97 100 86 1.9-3.2 8277/2.1=40, 754/106=30...(8) QD1 LEU 89 - QD2 LEU 73 far 0 92 0 - 6.0-9.7 QD1 LEU 45 - QD2 LEU 73 far 0 86 0 - 7.5-11.5 QD2 LEU 93 - QD2 LEU 73 far 0 99 0 - 8.8-13.1 Violated in 0 structures by 0.00 A. Peak 1932 from c13no.peaks (0.74, -0.65, 21.81 ppm; 3.19 A): 3 out of 6 assignments used, quality = 1.00: QD1 LEU 87 + QD2 LEU 73 OK 100 100 100 100 1.6-3.8 3115/2.1=71, 3133=60...(30) QD1 LEU 84 + QD2 LEU 73 OK 99 100 100 100 1.7-3.7 3067=78, 8312/2.1=71...(23) ?HB3 LEU 73 + QD2 LEU 73 OK 62 94 100 66 1.9-3.2 1918/2.1=22, 209/211=13...(11) QD2 LEU 45 - QD2 LEU 73 far 0 95 0 - 6.9-10.5 QD1 LEU 65 - QD2 LEU 73 far 0 95 0 - 7.7-9.7 QD2 LEU 89 - QD2 LEU 73 far 0 99 0 - 8.0-10.0 Violated in 0 structures by 0.00 A. Peak 1933 from c13no.peaks (0.74, 0.97, 42.84 ppm; 4.01 A): 2 out of 4 assignments used, quality = 0.99: QD1 LEU 84 +?HB3 LEU 73 OK 95 100 95 100 1.8-5.0 2997/1895=81...(14) QD1 LEU 87 +?HB3 LEU 73 OK 89 100 90 99 2.1-5.4 3115/1895=84...(15) Violated in 2 structures by 0.02 A. Peak 1934 from c13no.peaks (7.12, 0.79, 27.31 ppm; 4.80 A): 2 out of 2 assignments used, quality = 0.80: HE3 TRP 72 + HG LEU 73 OK 62 96 65 100 3.3-6.7 211/2.1=82, 208/3.0=74...(15) HZ3 TRP 72 + HG LEU 73 OK 48 68 70 100 3.2-7.0 218/2.1=58, ~207=57...(21) Violated in 6 structures by 0.22 A. Peak 1935 from c13no.peaks (7.37, 0.79, 27.31 ppm; 4.90 A): 2 out of 4 assignments used, quality = 0.83: HZ2 TRP 72 + HG LEU 73 OK 67 100 68 100 3.1-6.5 198/2.1=92, 191/3.0=83...(22) H TRP 72 + HG LEU 73 OK 49 81 63 97 3.4-6.7 1341/2.1=60, 4.7/1936=57...(10) QE PHE 47 - HG LEU 73 far 17 100 18 - 5.1-8.3 H GLU 67 - HG LEU 73 far 0 81 0 - 8.6-11.5 Violated in 9 structures by 0.22 A. Peak 1936 from c13no.peaks (8.00, 0.79, 27.31 ppm; 4.15 A): 1 out of 2 assignments used, quality = 0.99: H LEU 73 + HG LEU 73 OK 99 99 100 100 1.5-4.5 1928/2.1=82, 106/2.1=79...(21) H ARG 78 - HG LEU 73 far 0 65 0 - 6.0-10.3 Violated in 5 structures by 0.05 A. Peak 1937 from c13no.peaks (0.73, 1.61, 27.30 ppm; 3.30 A): 1 out of 5 assignments used, quality = 1.00: QD2 LEU 45 + HG LEU 45 OK 100 100 100 100 2.1-2.1 2.1=100 ?HB3 LEU 73 - QG ARG 74 far 1 52 3 - 4.2-7.1 QD1 LEU 84 - QG ARG 74 far 0 54 0 - 4.4-6.3 QD1 LEU 87 - QG ARG 74 far 0 54 0 - 5.7-8.8 QD1 LEU 87 - HG LEU 45 far 0 97 0 - 6.7-11.4 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 far 3 28 13 - 4.2-7.6 ?HB3 LEU 73 - QG ARG 74 far 3 57 5 - 4.2-7.1 QD1 LEU 45 - QG ARG 74 far 0 60 0 - 9.4-14.0 HG LEU 73 - HG LEU 45 far 0 57 0 - 9.6-15.5 Violated in 0 structures by 0.00 A. Peak 1939 from c13no.peaks (1.39, 0.82, 25.73 ppm; 3.05 A): 2 out of 6 assignments used, quality = 1.00: HB3 LEU 45 + QD1 LEU 45 OK 100 100 100 100 2.2-3.1 3.1=93, 1.8/1941=50...(15) QB ALA 115 + QD1 LEU 89 OK 22 51 55 77 2.5-4.9 1680/2.1=61, ~1287=20...(5) HB3 LEU 93 - QD1 LEU 89 far 3 42 8 - 2.7-8.1 HG LEU 62 - QD1 LEU 89 far 0 61 0 - 4.9-9.1 Violated in 0 structures by 0.00 A. Peak 1940 from c13no.peaks (1.61, 0.82, 25.73 ppm; 3.09 A): 1 out of 10 assignments used, quality = 1.00: HG LEU 45 + QD1 LEU 45 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 43 - QD1 LEU 45 far 0 100 0 - 4.5-6.8 QG ARG 48 - QD1 LEU 45 far 0 100 0 - 4.5-7.0 QG ARG 66 - QD1 LEU 89 far 0 39 0 - 5.9-10.6 HG2 LYS 80 - QD1 LEU 89 far 0 58 0 - 6.3-13.9 QB ALA 95 - QD1 LEU 89 far 0 61 0 - 7.0-9.0 QG ARG 48 - QD1 LEU 89 far 0 60 0 - 7.4-11.0 QG ARG 74 - QD1 LEU 45 far 0 63 0 - 9.4-14.0 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 15 assignments used, quality = 1.00: HB2 LEU 45 + QD1 LEU 45 OK 99 100 100 99 2.0-2.5 3.1=82, 1.8/1939=52...(15) HG LEU 89 + QD1 LEU 89 OK 38 38 100 100 2.1-2.1 2.1=100 HG3 PRO 109 - QD1 LEU 89 poor 6 59 35 29 2.6-5.8 1262/1264=14...(4) QB LEU 84 - QD1 LEU 89 far 2 61 3 - 3.8-8.3 HB2 LEU 86 - QD1 LEU 89 far 0 57 0 - 4.2-7.7 QB ARG 48 - QD1 LEU 45 far 0 65 0 - 4.7-6.2 HB2 LEU 62 - QD1 LEU 89 far 0 61 0 - 5.0-10.3 QE MET 83 - QD1 LEU 89 far 0 47 0 - 5.6-10.3 HB2 ARG 108 - QD1 LEU 89 far 0 58 0 - 5.8-10.0 QD LYS 80 - QD1 LEU 89 far 0 52 0 - 6.1-12.8 QB ARG 48 - QD1 LEU 89 far 0 33 0 - 7.9-11.1 QE MET 83 - QD1 LEU 45 far 0 87 0 - 8.9-13.8 HB2 LEU 86 - QD1 LEU 45 far 0 98 0 - 9.8-16.5 HG3 ARG 103 - QD1 LEU 89 far 0 54 0 - 9.9-14.6 Violated in 0 structures by 0.00 A. Peak 1942 from c13no.peaks (1.40, 0.73, 23.40 ppm; 2.70 A): 2 out of 5 assignments used, quality = 0.99: HB3 LEU 45 + QD2 LEU 45 OK 97 99 100 98 2.2-3.1 3.1=65, 1939/2.1=40...(15) QB ALA 115 + QD2 LEU 89 OK 76 96 100 79 1.7-3.2 1680=35, 1687/3200=19...(10) HB3 LEU 93 - QD2 LEU 89 far 9 59 15 - 2.0-6.5 HG LEU 62 - QD2 LEU 89 far 0 98 0 - 4.7-8.0 Violated in 0 structures by 0.00 A. Peak 1943 from c13no.peaks (1.63, 0.73, 23.40 ppm; 2.96 A): 1 out of 9 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 48 - QD2 LEU 45 poor 16 99 48 34 3.0-5.2 747/1954=20, 748/764=14 QG ARG 46 - QD2 LEU 45 far 12 81 15 - 2.8-6.8 QB ALA 43 - QD2 LEU 45 far 0 89 0 - 5.3-7.1 QB ALA 95 - QD2 LEU 89 far 0 90 0 - 6.3-8.1 HG2 LYS 80 - QD2 LEU 89 far 0 98 0 - 7.6-14.4 QG ARG 48 - QD2 LEU 89 far 0 96 0 - 8.0-10.8 QB ALA 95 - QD2 LEU 45 far 0 93 0 - 8.1-10.4 Violated in 0 structures by 0.00 A. Peak 1944 from c13no.peaks (1.76, 0.73, 23.40 ppm; 2.86 A): 3 out of 16 assignments used, quality = 1.00: HB2 LEU 45 + QD2 LEU 45 OK 99 100 100 99 2.4-3.2 3.1=77, 3.0/764=44...(13) HG LEU 89 + QD2 LEU 89 OK 70 70 100 100 2.1-2.1 2.1=100 HG3 PRO 109 + QD2 LEU 89 OK 23 97 98 25 1.8-3.6 1262/3199=15...(3) QB ARG 48 - QD2 LEU 45 poor 13 65 65 31 2.7-4.3 3.2/1954=19, 2.1/1943=8 QB LEU 84 - QD2 LEU 89 far 0 98 0 - 5.3-8.3 HB2 LEU 62 - QD2 LEU 89 far 0 98 0 - 5.8-9.5 HB2 ARG 108 - QD2 LEU 89 far 0 96 0 - 6.3-9.0 HB2 LEU 86 - QD2 LEU 89 far 0 95 0 - 6.7-8.9 QD LYS 80 - QD2 LEU 89 far 0 90 0 - 7.0-13.7 QE MET 83 - QD2 LEU 89 far 0 83 0 - 7.5-11.2 QE MET 83 - QD2 LEU 45 far 0 87 0 - 8.3-13.3 HB2 LEU 86 - QD2 LEU 45 far 0 98 0 - 8.4-15.0 QB ARG 48 - QD2 LEU 89 far 0 62 0 - 8.6-11.0 HG3 ARG 103 - QD2 LEU 89 far 0 92 0 - 8.9-12.2 QB LEU 84 - QD2 LEU 45 far 0 100 0 - 9.8-13.5 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 2 assignments used, quality = 0.89: QD2 LEU 45 + HB3 LEU 45 OK 89 89 100 100 2.2-3.1 3.1=100 QD1 LEU 87 - HB3 LEU 45 far 0 99 0 - 7.9-11.7 Violated in 0 structures by 0.00 A. Peak 1947 from c13no.peaks (0.82, 1.39, 42.19 ppm; 3.33 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 45 + HB3 LEU 45 OK 100 100 100 100 2.2-3.1 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 = 0.76: HA ALA 42 + QD1 LEU 45 OK 76 83 98 94 1.9-4.0 1581=78, 1583/3.1=44...(7) HA GLU 90 - QD1 LEU 89 poor 13 61 38 56 2.2-5.9 ~1145=23, ~3186=18...(4) HA ALA 43 - QD1 LEU 45 far 2 99 3 - 3.7-7.0 HA2 GLY 39 - QD1 LEU 45 far 0 76 0 - 6.3-10.2 HA LEU 68 - QD1 LEU 45 far 0 63 0 - 8.9-11.9 HA LEU 96 - QD1 LEU 89 far 0 33 0 - 9.3-11.4 Violated in 6 structures by 0.11 A. Peak 1949 from c13no.peaks (8.11, 1.61, 27.30 ppm; 3.71 A): 1 out of 1 assignment used, quality = 1.00: H LEU 45 + HG LEU 45 OK 100 100 100 100 2.2-4.0 686=95, 688/2.1=67...(14) Violated in 5 structures by 0.05 A. Peak 1950 from c13no.peaks (8.12, 0.82, 25.73 ppm; 4.02 A): 1 out of 4 assignments used, quality = 1.00: H LEU 45 + QD1 LEU 45 OK 100 100 100 100 1.8-4.0 688=95, 686/2.1=87...(12) H LEU 93 - QD1 LEU 89 poor 11 45 25 - 3.7-6.9 H LEU 62 - QD1 LEU 89 far 0 60 0 - 7.5-11.0 H GLN 64 - QD1 LEU 89 far 0 52 0 - 8.2-12.5 Violated in 0 structures by 0.00 A. Peak 1951 from c13no.peaks (7.88, 0.82, 25.73 ppm; 4.63 A): 1 out of 4 assignments used, quality = 0.51: H ALA 42 + QD1 LEU 45 OK 51 98 58 90 3.7-6.0 2.9/1581=82, ~1583=38, ~36=13 H GLU 85 - QD1 LEU 89 poor 20 54 55 65 4.0-7.6 1087/8247=59, 1088/3.1=8...(5) H ALA 43 - QD1 LEU 45 poor 15 68 30 73 3.9-6.5 3.6/1581=73 H VAL 119 - QD1 LEU 89 far 0 45 0 - 8.1-10.7 Violated in 14 structures by 0.61 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 1.8-4.8 669=100, 665/3.1=79...(10) H LEU 87 - QD1 LEU 89 poor 18 41 45 - 3.8-7.2 Violated in 12 structures by 0.14 A. Peak 1953 from c13no.peaks (8.12, 0.73, 23.40 ppm; 3.84 A): 2 out of 4 assignments used, quality = 1.00: H LEU 45 + QD2 LEU 45 OK 100 100 100 100 2.0-4.1 686/2.1=83, 3.0/764=75...(11) H LEU 93 + QD2 LEU 89 OK 54 81 85 79 2.7-4.9 444/3185=37, 1175/3.1=35...(6) H LEU 62 - QD2 LEU 89 far 0 98 0 - 7.0-10.2 H GLN 64 - QD2 LEU 89 far 0 90 0 - 8.5-11.5 Violated in 2 structures by 0.00 A. Peak 1954 from c13no.peaks (8.37, 0.73, 23.40 ppm; 4.85 A): 1 out of 2 assignments used, quality = 1.00: H ARG 48 + QD2 LEU 45 OK 100 100 100 100 4.5-4.9 748=98, 1958/764=74...(4) H ASP 120 - QD2 LEU 89 far 0 83 0 - 8.2-10.4 Violated in 1 structures by 0.00 A. Peak 1955 from c13no.peaks (7.54, 0.73, 23.40 ppm; 4.56 A): 1 out of 3 assignments used, quality = 1.00: H ARG 46 + QD2 LEU 45 OK 100 100 100 100 2.9-4.5 3.6/764=82, 665/3.1=81...(9) H LEU 87 - QD2 LEU 89 far 0 62 0 - 6.3-7.7 H LEU 87 - QD2 LEU 45 far 0 65 0 - 8.4-13.1 Violated in 1 structures by 0.00 A. Peak 1956 from c13no.peaks (7.56, 3.76, 58.37 ppm; 4.70 A): 1 out of 3 assignments used, quality = 0.90: H ARG 46 + HA LEU 45 OK 90 90 100 100 3.5-3.6 3.6=100 H LEU 87 - HA LEU 45 far 0 97 0 - 9.2-13.5 H LEU 87 - HA LEU 62 far 0 78 0 - 9.5-11.1 Violated in 0 structures by 0.00 A. Peak 1957 from c13no.peaks (8.12, 3.76, 58.37 ppm; 3.67 A): 3 out of 4 assignments used, quality = 1.00: H LEU 45 + HA LEU 45 OK 100 100 100 100 2.8-2.9 3.0=100 H LEU 62 + HA LEU 62 OK 82 82 100 100 2.8-2.9 2.9=100 H GLN 64 + HA LEU 62 OK 50 72 98 71 3.7-4.2 180/3.6=51, 201/203=19...(7) H LEU 93 - HA LEU 62 far 0 64 0 - 6.6-8.7 Violated in 0 structures by 0.00 A. Peak 1958 from c13no.peaks (8.37, 3.76, 58.37 ppm; 4.47 A): 1 out of 1 assignment used, quality = 0.97: H ARG 48 + HA LEU 45 OK 97 100 100 97 3.3-3.7 138/759=59, 1954/764=58...(6) Violated in 0 structures by 0.00 A. Peak 1959 from c13no.peaks (7.55, 3.98, 60.00 ppm; 3.79 A): 1 out of 1 assignment used, quality = 1.00: H ARG 46 + HA ARG 46 OK 100 100 100 100 2.8-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 1960 from c13no.peaks (7.55, 1.92, 30.92 ppm; 3.55 A): 1 out of 1 assignment used, quality = 1.00: H ARG 46 + QB ARG 46 OK 100 100 100 100 2.0-2.2 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 2.9-4.0 664/2.1=93, 4.3=89...(7) Violated in 0 structures by 0.00 A. Peak 1962 from c13no.peaks (7.56, 3.25, 43.81 ppm; 4.56 A): 1 out of 1 assignment used, quality = 0.90: H ARG 46 + QD ARG 46 OK 90 90 100 100 2.3-3.4 661=90, 664/2.3=89...(8) Violated in 0 structures by 0.00 A. Peak 1963 from c13no.peaks (7.37, 3.25, 43.81 ppm; 4.24 A): 2 out of 7 assignments used, quality = 0.93: H ARG 103 + QD ARG 103 OK 90 90 100 100 2.5-4.6 3562/2.5=74, 3.0/445=66...(17) H ILE 100 + QD ARG 103 OK 28 95 33 92 4.1-8.6 3.0/3551=42, ~3548=36...(10) QE PHE 47 - QD ARG 46 far 0 100 0 - 6.0-9.5 H TRP 72 - QD ARG 46 far 0 73 0 - 6.8-10.9 H GLU 67 - QD ARG 46 far 0 87 0 - 8.3-12.7 HZ2 TRP 72 - QD ARG 46 far 0 100 0 - 8.4-12.4 HH2 TRP 72 - QD ARG 46 far 0 63 0 - 9.0-13.1 Violated in 7 structures by 0.05 A. Peak 1964 from c13no.peaks (3.24, 1.65, 28.60 ppm; 3.37 A): 1 out of 4 assignments used, quality = 0.97: QD ARG 46 + QG ARG 46 OK 97 97 100 100 2.0-2.1 2.1=100 HB2 PHE 47 - QG ARG 46 far 2 60 3 - 3.5-6.6 HB2 PHE 50 - QG ARG 46 far 0 92 0 - 5.2-7.6 HD2 ARG 70 - QG ARG 46 far 0 90 0 - 10.0-15.2 Violated in 0 structures by 0.00 A. Peak 1965 from c13no.peaks (1.94, 1.65, 28.60 ppm; 2.77 A): 1 out of 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 - 8.5-12.3 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 9 assignments used, quality = 0.99: QB ARG 46 + QD ARG 46 OK 97 97 100 100 1.9-2.1 2.3=100 HB3 ARG 103 + QD ARG 103 OK 71 80 100 90 1.9-3.3 3.4=54, 3.0/3552=27...(13) HG LEU 122 - QD ARG 103 poor 16 97 23 73 1.9-5.8 2.1/4008=38, 2.1/4007=29...(12) HB3 GLU 125 - QD ARG 103 far 5 97 5 - 3.4-9.3 HG LEU 118 - QD ARG 103 far 0 97 0 - 4.3-9.1 HB3 GLN 101 - QD ARG 103 far 0 87 0 - 6.2-8.7 HB2 LEU 65 - QD ARG 46 far 0 97 0 - 8.0-13.3 QB ARG 46 - QD ARG 403 far 0 92 0 - 9.4-20.5 HB2 LEU 93 - QD ARG 103 far 0 96 0 - 9.5-11.3 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 2 assignments 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 - 6.7-9.7 HE21 GLN 105 - HB3 PHE 92 far 0 61 0 - 6.8-12.2 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 2 assignments used, quality = 0.99: H PHE 47 + HB3 PHE 47 OK 99 99 100 100 2.1-2.3 4.1=100 HE21 GLN 64 - HB3 PHE 92 far 0 65 0 - 9.2-13.3 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 2.7-3.4 4.1=100 HE21 GLN 64 - HB2 PHE 47 far 0 99 0 - 9.3-11.9 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 2.3-2.6 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 2.4-3.5 3.7=100 Violated in 0 structures by 0.00 A. Peak 1974 from c13no.peaks (1.56, 4.43, 60.22 ppm; 4.29 A): 0 out of 3 assignments used, quality = 0.00: QG ARG 66 - HA PHE 47 far 0 60 0 - 8.1-10.2 QB ALA 63 - HA PHE 47 far 0 95 0 - 9.5-10.6 Violated in 20 structures by 3.93 A. Peak 1975 from c13no.peaks (1.05, 4.43, 60.22 ppm; 3.96 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 68 + HA PHE 47 OK 100 100 100 100 1.8-3.4 2486=99, 2.1/2487=63...(10) Violated in 0 structures by 0.00 A. Peak 1976 from c13no.peaks (2.77, 3.27, 39.68 ppm; 4.79 A): 0 out of 2 assignments used, quality = 0.00: HB3 TRP 72 - HB2 PHE 47 far 12 97 13 - 4.8-11.3 QB TYR 52 - HB2 PHE 47 far 0 97 0 - 9.1-11.1 Violated in 20 structures by 2.51 A. Peak 1977 from c13no.peaks (1.79, 2.84, 42.84 ppm; 4.03 A): 1 out of 6 assignments used, quality = 1.00: QB ARG 48 + QD ARG 48 OK 100 100 100 100 1.9-2.6 2.2=100 HG LEU 87 - QD ARG 48 poor 16 78 20 - 3.8-7.7 HG LEU 86 - QD ARG 48 far 2 85 3 - 4.3-8.9 HB2 LEU 86 - QD ARG 48 far 0 78 0 - 6.2-10.8 HB3 GLU 41 - QD ARG 48 far 0 98 0 - 6.2-11.5 QE MET 83 - QD ARG 48 far 0 95 0 - 6.7-11.1 Violated in 0 structures by 0.00 A. Peak 1978 from c13no.peaks (1.63, 2.84, 42.84 ppm; 3.81 A): 1 out of 6 assignments used, quality = 0.95: QG ARG 48 + QD ARG 48 OK 95 95 100 100 2.0-2.1 2.1=100 HG LEU 45 - QD ARG 48 far 2 90 3 - 4.3-8.7 QB ALA 95 - QD ARG 48 far 0 85 0 - 5.2-8.6 QB ALA 43 - QD ARG 48 far 0 78 0 - 7.2-8.8 QG ARG 46 - QD ARG 48 far 0 90 0 - 7.7-9.0 Violated in 0 structures by 0.00 A. Peak 1979 from c13no.peaks (2.83, 1.62, 26.01 ppm; 4.23 A): 1 out of 1 assignment used, quality = 0.99: QD ARG 48 + QG ARG 48 OK 99 99 100 100 2.0-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 1980 from c13no.peaks (2.84, 1.78, 29.90 ppm; 4.32 A): 1 out of 1 assignment used, quality = 1.00: QD ARG 48 + QB ARG 48 OK 100 100 100 100 1.9-2.6 2.2=100 Violated in 0 structures by 0.00 A. Peak 1981 from c13no.peaks (7.23, 2.84, 42.84 ppm; 4.58 A): 1 out of 1 assignment used, quality = 0.94: QD PHE 47 + QD ARG 48 OK 94 97 100 97 3.0-4.7 1987/2.1=56, 4.4/744=52...(7) Violated in 4 structures by 0.01 A. Peak 1982 from c13no.peaks (7.39, 2.84, 42.84 ppm; 4.79 A): 2 out of 4 assignments used, quality = 0.92: QE PHE 47 + QD ARG 48 OK 86 87 100 98 2.5-4.6 2.2/1981=79, ~1346=48...(6) HH2 TRP 72 + QD ARG 48 OK 44 97 58 80 2.8-7.9 134/2.5=73, 1988/2.1=19...(4) HZ2 TRP 72 - QD ARG 48 poor 16 78 30 69 3.5-8.0 ~134=47, ~1345=23...(5) H GLU 67 - QD ARG 48 far 0 100 0 - 9.7-12.0 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 3.9-4.5 744=99, 747/2.1=98...(5) Violated in 0 structures by 0.00 A. Peak 1984 from c13no.peaks (8.55, 2.84, 42.84 ppm; 5.22 A): 0 out of 0 assignments used, quality = 0.00: Peak 1985 from c13no.peaks (8.86, 2.84, 42.84 ppm; 5.41 A): 0 out of 0 assignments used, quality = 0.00: Peak 1986 from c13no.peaks (9.92, 2.84, 42.84 ppm; 4.47 A): 1 out of 1 assignment used, quality = 0.99: HE ARG 48 + QD ARG 48 OK 99 99 100 100 2.2-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 1987 from c13no.peaks (7.24, 1.62, 26.01 ppm; 5.26 A): 1 out of 1 assignment used, quality = 1.00: QD PHE 47 + QG ARG 48 OK 100 100 100 100 1.8-5.4 1981/2.1=85, 4.4/747=74...(9) Violated in 1 structures by 0.01 A. Peak 1988 from c13no.peaks (7.39, 1.62, 26.01 ppm; 5.50 A): 3 out of 4 assignments used, quality = 0.95: QE PHE 47 + QG ARG 48 OK 87 87 100 100 2.1-5.3 2.2/1987=82, ~1981=69...(8) HH2 TRP 72 + QG ARG 48 OK 50 97 58 89 3.5-9.0 134/3.0=82, 1982/2.1=28...(5) HZ2 TRP 72 + QG ARG 48 OK 23 78 38 80 3.4-8.8 ~134=56, ~1345=28...(7) H GLU 67 - QG ARG 48 far 0 100 0 - 9.5-12.3 Violated in 0 structures by 0.00 A. Peak 1989 from c13no.peaks (8.37, 1.62, 26.01 ppm; 4.37 A): 1 out of 2 assignments used, quality = 1.00: H ARG 48 + QG ARG 48 OK 100 100 100 100 2.0-4.0 4.3=100 H ARG 74 - QG ARG 48 far 0 89 0 - 9.7-13.8 Violated in 0 structures by 0.00 A. Peak 1990 from c13no.peaks (9.92, 1.62, 26.01 ppm; 4.84 A): 1 out of 1 assignment used, quality = 0.99: HE ARG 48 + QG ARG 48 OK 99 99 100 100 2.1-3.3 3.0=100 Violated in 0 structures by 0.00 A. Peak 1991 from c13no.peaks (8.37, 1.78, 29.90 ppm; 4.44 A): 1 out of 1 assignment used, quality = 1.00: H ARG 48 + QB ARG 48 OK 100 100 100 100 2.1-2.6 3.2=100 Violated in 0 structures by 0.00 A. Peak 1992 from c13no.peaks (8.47, 1.78, 29.90 ppm; 4.37 A): 0 out of 0 assignments used, quality = 0.00: Peak 1993 from c13no.peaks (8.02, 1.78, 29.90 ppm; 4.56 A): 1 out of 1 assignment used, quality = 1.00: H CYS 49 + QB ARG 48 OK 100 100 100 100 2.9-3.3 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 = 0.98: QE PHE 47 + QB ARG 48 OK 98 100 100 98 3.1-5.5 ~1981=65, ~1987=58...(6) HZ2 TRP 72 - QB ARG 48 poor 9 100 23 42 5.2-8.7 ~1982=18, ~1988=16...(4) H TRP 72 - QB ARG 48 far 0 78 0 - 8.8-10.9 Violated in 2 structures by 0.02 A. Peak 1995 from c13no.peaks (6.43, 3.83, 55.78 ppm; 5.47 A): 1 out of 1 assignment used, quality = 0.92: HE22 GLN 91 + HA ARG 48 OK 92 97 100 95 1.9-5.7 1.7/414=93, 1162/3.4=20 Violated in 5 structures by 0.10 A. Peak 1996 from c13no.peaks (6.69, 3.83, 55.78 ppm; 4.98 A): 1 out of 1 assignment used, quality = 0.79: HE21 GLN 91 + HA ARG 48 OK 79 87 95 96 2.9-5.7 414=84, 1.7/1995=69...(4) Violated in 7 structures by 0.21 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 99 3.5-3.9 141/3.6=90, 770=90, 777/3.4=33 QD PHE 92 - HA ARG 48 far 0 89 0 - 8.7-9.8 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 = 0.95: QD PHE 47 + HA ARG 48 OK 95 97 100 99 2.4-4.2 1981/1173=74...(5) Violated in 0 structures by 0.00 A. Peak 1999 from c13no.peaks (8.03, 3.83, 55.78 ppm; 5.16 A): 1 out of 1 assignment used, quality = 1.00: H CYS 49 + HA ARG 48 OK 100 100 100 100 3.3-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 2000 from c13no.peaks (8.37, 3.83, 55.78 ppm; 4.86 A): 1 out of 1 assignment used, quality = 1.00: H ARG 48 + HA ARG 48 OK 100 100 100 100 2.8-2.9 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 89 - HA ARG 48 far 0 100 0 - 8.2-9.7 H LEU 68 - HA ARG 48 far 0 100 0 - 8.5-9.5 Violated in 20 structures by 3.01 A. Peak 2002 from c13no.peaks (4.00, 3.08, 27.44 ppm; 5.10 A): 1 out of 2 assignments used, quality = 0.89: HA ARG 46 + HB2 CYS 49 OK 89 90 100 98 3.1-5.1 2003/1.8=85, 757/760=75 HA GLN 91 - HB2 CYS 49 far 0 65 0 - 7.9-9.7 Violated in 3 structures by 0.03 A. Peak 2003 from c13no.peaks (4.00, 2.88, 27.44 ppm; 4.88 A): 1 out of 2 assignments used, quality = 0.89: HA ARG 46 + HB3 CYS 49 OK 89 92 100 97 2.3-4.2 2002/1.8=75, 757/761=73 HA GLN 91 - HB3 CYS 49 far 0 68 0 - 7.9-10.1 Violated in 0 structures by 0.00 A. Peak 2004 from c13no.peaks (6.88, 2.88, 27.44 ppm; 5.50 A): 1 out of 1 assignment used, quality = 0.97: H PHE 50 + HB3 CYS 49 OK 97 97 100 100 3.5-4.1 4.4=100 Violated in 0 structures by 0.00 A. Peak 2005 from c13no.peaks (8.04, 2.88, 27.44 ppm; 4.08 A): 1 out of 1 assignment used, quality = 0.96: H CYS 49 + HB3 CYS 49 OK 96 96 100 100 2.2-3.0 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 3.6-4.3 4.4=100 HE22 GLN 107 - HB2 CYS 349 far 0 90 0 - 9.5-62.8 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 2.5-3.7 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): 1 out of 6 assignments used, quality = 0.99: QB ALA 95 + HB3 PHE 50 OK 99 99 100 100 3.8-4.7 278/2.4=98, 1714/1.8=81...(8) QG ARG 48 - HB3 PHE 50 far 0 100 0 - 5.9-6.9 QG ARG 46 - HB3 PHE 50 far 0 60 0 - 6.6-8.8 QG ARG 66 - HB3 PHE 50 far 0 65 0 - 8.2-9.8 QB ALA 43 - HB3 PHE 50 far 0 98 0 - 8.3-10.0 HG LEU 45 - HB3 PHE 50 far 0 100 0 - 9.6-12.3 Violated in 0 structures by 0.00 A. Peak 2009 from c13no.peaks (1.04, 2.61, 40.84 ppm; 4.72 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 68 + HB3 PHE 50 OK 100 100 100 100 3.5-4.6 279/2.4=96, 2013/1.8=82...(6) Violated in 0 structures by 0.00 A. Peak 2010 from c13no.peaks (0.74, 2.61, 40.84 ppm; 5.30 A): 1 out of 4 assignments used, quality = 0.96: QD1 LEU 65 + HB3 PHE 50 OK 96 96 100 100 3.1-4.0 2.1/2011=94, 284/2.4=90...(11) QD1 LEU 87 - HB3 PHE 50 far 0 100 0 - 6.6-9.9 QD2 LEU 45 - HB3 PHE 50 far 0 96 0 - 7.7-9.7 QD2 LEU 89 - HB3 PHE 50 far 0 100 0 - 8.7-10.9 Violated in 0 structures by 0.00 A. Peak 2011 from c13no.peaks (0.59, 2.61, 40.84 ppm; 4.33 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 65 + HB3 PHE 50 OK 100 100 100 100 1.7-2.4 281/2.4=88, 2370=81...(13) HG2 ARG 44 - HB3 PHE 50 far 0 97 0 - 8.8-12.5 Violated in 0 structures by 0.00 A. Peak 2012 from c13no.peaks (1.61, 3.26, 40.84 ppm; 4.96 A): 1 out of 5 assignments used, quality = 0.90: QB ALA 95 + HB2 PHE 50 OK 90 100 90 100 5.2-5.9 1722/2.4=98, 1714=97...(8) QG ARG 48 - HB2 PHE 50 far 0 100 0 - 6.5-7.3 QB ALA 43 - HB2 PHE 50 far 0 100 0 - 7.2-9.2 QG ARG 66 - HB2 PHE 50 far 0 78 0 - 8.5-9.6 HG LEU 45 - HB2 PHE 50 far 0 100 0 - 8.7-11.9 Violated in 20 structures by 0.64 A. Peak 2013 from c13no.peaks (1.04, 3.26, 40.84 ppm; 4.59 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 68 + HB2 PHE 50 OK 100 100 100 100 2.3-3.6 279/2.4=94, 2009/1.8=76...(9) Violated in 0 structures by 0.00 A. Peak 2014 from c13no.peaks (0.59, 3.26, 40.84 ppm; 4.38 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 65 + HB2 PHE 50 OK 100 100 100 100 2.4-3.3 281/2.4=88, 2011/1.8=79...(14) HG2 ARG 44 - HB2 PHE 50 far 0 97 0 - 8.8-12.0 Violated in 0 structures by 0.00 A. Peak 2017 from c13no.peaks (6.90, 2.61, 40.84 ppm; 3.72 A): 1 out of 3 assignments used, quality = 1.00: H PHE 50 + HB3 PHE 50 OK 100 100 100 100 2.4-2.6 775=99, 772/1.8=86...(9) QD PHE 92 - HB3 PHE 50 far 0 85 0 - 6.5-7.5 HE22 GLN 64 - HB3 PHE 50 far 0 63 0 - 8.7-10.8 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 3.9-4.3 4.5=100 H ALA 63 - HB3 PHE 50 far 0 99 0 - 8.7-9.6 H GLU 90 - HB3 PHE 50 far 0 65 0 - 8.8-10.3 Violated in 0 structures by 0.00 A. Peak 2019 from c13no.peaks (7.02, 2.61, 40.84 ppm; 3.73 A): 1 out of 3 assignments used, quality = 1.00: QD PHE 50 + HB3 PHE 50 OK 100 100 100 100 2.3-2.5 2.4=100 HD2 HIS 51 - HB3 PHE 50 far 0 89 0 - 5.6-6.7 QE PHE 92 - HB3 PHE 50 far 0 60 0 - 8.1-9.4 Violated in 0 structures by 0.00 A. Peak 2020 from c13no.peaks (7.28, 2.61, 40.84 ppm; 4.73 A): 1 out of 1 assignment used, quality = 0.99: QE PHE 50 + HB3 PHE 50 OK 99 99 100 100 4.4-4.4 4.4=100 Violated in 0 structures by 0.00 A. Peak 2021 from c13no.peaks (6.90, 3.26, 40.84 ppm; 3.70 A): 1 out of 3 assignments used, quality = 1.00: H PHE 50 + HB2 PHE 50 OK 100 100 100 100 2.4-2.6 772=100, 775/1.8=84...(9) QD PHE 92 - HB2 PHE 50 far 0 85 0 - 8.0-8.8 HE22 GLN 64 - HB2 PHE 50 far 0 63 0 - 8.5-10.2 Violated in 0 structures by 0.00 A. Peak 2022 from c13no.peaks (7.02, 3.26, 40.84 ppm; 3.80 A): 1 out of 3 assignments used, quality = 1.00: QD PHE 50 + HB2 PHE 50 OK 100 100 100 100 2.3-2.4 2.4=100 HD2 HIS 51 - HB2 PHE 50 far 0 89 0 - 5.8-6.5 QE PHE 92 - HB2 PHE 50 far 0 60 0 - 9.4-10.7 Violated in 0 structures by 0.00 A. Peak 2023 from c13no.peaks (7.29, 3.26, 40.84 ppm; 4.85 A): 1 out of 1 assignment used, quality = 1.00: QE PHE 50 + HB2 PHE 50 OK 100 100 100 100 4.4-4.4 4.4=100 Violated in 0 structures by 0.00 A. Peak 2024 from c13no.peaks (7.71, 3.26, 40.84 ppm; 5.10 A): 1 out of 2 assignments used, quality = 0.97: H HIS 51 + HB2 PHE 50 OK 97 97 100 100 4.0-4.3 4.5=100 H ALA 63 - HB2 PHE 50 far 0 93 0 - 9.2-9.8 Violated in 0 structures by 0.00 A. Peak 2025 from c13no.peaks (8.05, 2.61, 40.84 ppm; 5.40 A): 1 out of 1 assignment used, quality = 0.86: H CYS 49 + HB3 PHE 50 OK 86 87 100 99 4.5-4.9 141/775=85, 2026/1.8=80 Violated in 0 structures by 0.00 A. Peak 2026 from c13no.peaks (8.04, 3.26, 40.84 ppm; 5.41 A): 1 out of 1 assignment used, quality = 0.95: H CYS 49 + HB2 PHE 50 OK 95 96 100 100 4.2-4.6 141/772=93, 2025/1.8=81 Violated in 0 structures by 0.00 A. Peak 2027 from c13no.peaks (6.90, 4.14, 60.10 ppm; 3.86 A): 1 out of 4 assignments used, quality = 1.00: H PHE 50 + HA PHE 50 OK 100 100 100 100 2.7-2.8 3.0=100 QD PHE 92 - HA PHE 50 far 0 85 0 - 8.6-9.5 HE22 GLN 107 - HA GLU 99 far 0 86 0 - 8.8-15.4 HE22 GLN 64 - HA PHE 50 far 0 63 0 - 8.9-11.0 Violated in 0 structures by 0.00 A. Peak 2028 from c13no.peaks (7.02, 4.14, 60.10 ppm; 3.77 A): 2 out of 3 assignments used, quality = 1.00: QD PHE 50 + HA PHE 50 OK 100 100 100 100 2.8-3.2 3.7=100 HD2 HIS 51 + HA PHE 50 OK 76 89 100 86 3.7-4.5 69=45, 320/796=42...(4) QE PHE 92 - HA GLU 99 far 0 45 0 - 9.8-11.6 Violated in 0 structures by 0.00 A. Peak 2029 from c13no.peaks (7.72, 4.14, 60.10 ppm; 3.28 A): 1 out of 1 assignment used, quality = 1.00: H HIS 51 + HA PHE 50 OK 100 100 100 100 2.1-2.2 796=100, 75/81=41...(10) Violated in 0 structures by 0.00 A. Peak 2030 from c13no.peaks (9.55, 4.15, 59.94 ppm; 4.08 A): 1 out of 1 assignment used, quality = 1.00: H GLU 99 + HA GLU 99 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2031 from c13no.peaks (7.37, 4.15, 59.94 ppm; 3.93 A): 1 out of 4 assignments used, quality = 1.00: H ILE 100 + HA GLU 99 OK 100 100 100 100 3.5-3.6 3.6=100 H ARG 103 - HA GLU 99 far 2 98 3 - 4.8-6.2 QE PHE 47 - HA PHE 50 far 0 85 0 - 6.8-7.8 H GLU 67 - HA PHE 50 far 0 61 0 - 9.5-10.6 Violated in 0 structures by 0.00 A. Peak 2032 from c13no.peaks (8.48, 4.15, 59.94 ppm; 4.48 A): 1 out of 2 assignments used, quality = 0.87: H GLN 101 + HA GLU 99 OK 87 90 100 96 4.7-5.2 454/3.6=72, 453/3.0=53...(6) H GLY 127 - HA GLU 99 far 0 98 0 - 5.8-16.8 Violated in 20 structures by 0.57 A. Peak 2033 from c13no.peaks (8.09, 4.14, 60.10 ppm; 4.34 A): 1 out of 5 assignments used, quality = 0.46: H ALA 102 + HA GLU 99 OK 46 79 100 58 4.4-4.9 467/2032=34, 458/3.6=26 H GLY 106 - HA GLU 99 far 0 52 0 - 9.3-10.2 H LEU 45 - HA PHE 50 far 0 87 0 - 9.4-10.8 H LEU 62 - HA PHE 50 far 0 65 0 - 9.9-10.6 H GLY 106 - HA PHE 350 far 0 68 0 - 10.0-59.3 Violated in 20 structures by 0.37 A. Peak 2034 from c13no.peaks (0.90, 4.15, 59.94 ppm; 4.54 A): 2 out of 7 assignments used, quality = 0.96: QG2 ILE 100 + HA GLU 99 OK 90 100 90 100 4.5-6.1 1612/2.5=88, 1613/3.4=68...(13) QD1 ILE 100 + HA GLU 99 OK 64 71 90 100 4.1-6.0 2725/2.5=65, 3488/3.6=47...(13) HB3 LEU 96 - HA GLU 99 far 0 92 0 - 7.2-10.0 QG1 VAL 88 - HA PHE 50 far 0 85 0 - 8.5-10.8 QD2 LEU 118 - HA GLU 99 far 0 97 0 - 8.7-12.0 QD1 LEU 118 - HA GLU 99 far 0 65 0 - 9.5-10.7 QD1 LEU 118 - HA PHE 350 far 0 50 0 - 10.0-36.1 Violated in 2 structures by 0.04 A. Peak 2035 from c13no.peaks (0.59, 4.15, 59.94 ppm; 4.94 A): 1 out of 1 assignment used, quality = 0.85: QD2 LEU 65 + HA PHE 50 OK 85 85 100 100 4.2-5.0 281/81=87, 779/3.0=78...(8) Violated in 1 structures by 0.01 A. Peak 2036 from c13no.peaks (0.46, 4.15, 59.94 ppm; 5.23 A): 0 out of 1 assignment used, quality = 0.00: QD1 LEU 62 - HA PHE 50 far 0 65 0 - 9.2-11.7 Violated in 20 structures by 5.71 A. Peak 2037 from c13no.peaks (2.96, 2.87, 31.29 ppm; 2.50 A): 1 out of 1 assignment used, quality = 1.00: HB2 HIS 51 + HB3 HIS 51 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2038 from c13no.peaks (4.13, 2.87, 31.29 ppm; 4.65 A): 1 out of 1 assignment used, quality = 0.86: HA PHE 50 + HB3 HIS 51 OK 86 97 90 98 4.2-5.6 2041/1.8=80, 796/784=75...(4) Violated in 19 structures by 0.69 A. Peak 2039 from c13no.peaks (4.73, 2.87, 31.29 ppm; 3.56 A): 1 out of 1 assignment used, quality = 1.00: HA HIS 51 + HB3 HIS 51 OK 100 100 100 100 2.2-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 2040 from c13no.peaks (2.88, 2.96, 31.29 ppm; 2.47 A): 1 out of 2 assignments used, quality = 1.00: HB3 HIS 51 + HB2 HIS 51 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 CYS 49 - HB2 HIS 51 far 0 100 0 - 5.7-8.7 Violated in 0 structures by 0.00 A. Peak 2041 from c13no.peaks (4.13, 2.96, 31.29 ppm; 4.62 A): 1 out of 1 assignment used, quality = 0.81: HA PHE 50 + HB2 HIS 51 OK 81 97 85 98 4.1-5.6 2038/1.8=78, 796/782=77...(5) Violated in 6 structures by 0.28 A. Peak 2042 from c13no.peaks (2.28, 2.87, 31.29 ppm; 4.31 A): 0 out of 4 assignments used, quality = 0.00: QB GLN 107 - HB3 HIS 351 far 0 81 0 - 7.3-47.5 QG GLU 54 - HB3 HIS 51 far 0 93 0 - 7.5-11.0 HG2 PRO 97 - HB3 HIS 51 far 0 99 0 - 8.8-10.5 HB2 GLN 64 - HB3 HIS 51 far 0 100 0 - 9.1-11.5 Violated in 20 structures by 3.87 A. Peak 2043 from c13no.peaks (2.15, 2.87, 31.29 ppm; 4.56 A): 0 out of 2 assignments used, quality = 0.00: QG GLU 53 - HB3 HIS 51 far 5 100 5 - 4.8-7.1 HB3 GLN 64 - HB3 HIS 51 far 0 98 0 - 9.9-11.3 Violated in 20 structures by 1.46 A. Peak 2044 from c13no.peaks (2.02, 2.87, 31.29 ppm; 4.63 A): 0 out of 3 assignments used, quality = 0.00: HB3 PRO 97 - HB3 HIS 51 far 0 98 0 - 7.8-9.9 QB GLU 54 - HB3 HIS 51 far 0 99 0 - 8.2-10.3 HG LEU 68 - HB3 HIS 51 far 0 93 0 - 9.9-13.2 Violated in 20 structures by 3.53 A. Peak 2045 from c13no.peaks (1.85, 2.87, 31.29 ppm; 5.50 A): 0 out of 2 assignments used, quality = 0.00: HG2 GLN 91 - HB3 HIS 51 far 0 92 0 - 6.4-9.2 HG LEU 96 - HB3 HIS 51 far 0 81 0 - 8.6-11.6 Violated in 20 structures by 2.27 A. Peak 2046 from c13no.peaks (1.62, 2.87, 31.29 ppm; 4.87 A): 1 out of 3 assignments used, quality = 0.97: QB ALA 95 + HB3 HIS 51 OK 97 97 100 100 3.4-4.2 8174=95, 1718/3.0=83...(6) QG ARG 48 - HB3 HIS 51 far 0 100 0 - 8.3-11.5 QG ARG 46 - HB3 HIS 51 far 0 71 0 - 8.4-11.7 Violated in 0 structures by 0.00 A. Peak 2047 from c13no.peaks (2.28, 2.96, 31.29 ppm; 4.35 A): 0 out of 4 assignments used, quality = 0.00: QB GLN 107 - HB2 HIS 351 far 0 81 0 - 7.2-46.2 QG GLU 54 - HB2 HIS 51 far 0 93 0 - 7.6-12.1 HG2 PRO 97 - HB2 HIS 51 far 0 99 0 - 8.6-12.2 HB2 GLN 64 - HB2 HIS 51 far 0 100 0 - 8.8-11.3 Violated in 20 structures by 3.92 A. Peak 2048 from c13no.peaks (2.13, 2.96, 31.29 ppm; 4.56 A): 0 out of 2 assignments used, quality = 0.00: QG GLU 53 - HB2 HIS 51 far 12 83 15 - 4.6-7.0 HB3 GLN 64 - HB2 HIS 51 far 0 99 0 - 9.3-11.0 Violated in 20 structures by 1.33 A. Peak 2049 from c13no.peaks (2.02, 2.96, 31.29 ppm; 4.80 A): 0 out of 3 assignments used, quality = 0.00: QB GLU 54 - HB2 HIS 51 far 0 99 0 - 8.1-11.0 HB3 PRO 97 - HB2 HIS 51 far 0 98 0 - 8.1-11.3 HG LEU 68 - HB2 HIS 51 far 0 93 0 - 9.7-12.3 Violated in 20 structures by 3.79 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 12 95 13 - 4.8-8.6 HB2 ARG 108 - HB2 HIS 351 far 0 93 0 - 7.9-64.5 QB ARG 48 - HB2 HIS 51 far 0 100 0 - 9.0-10.3 Violated in 19 structures by 1.63 A. Peak 2051 from c13no.peaks (1.61, 2.96, 31.29 ppm; 5.20 A): 1 out of 2 assignments used, quality = 0.99: QB ALA 95 + HB2 HIS 51 OK 99 99 100 100 3.3-4.7 8174/1.8=99, 1718/3.0=91...(6) QG ARG 48 - HB2 HIS 51 far 0 96 0 - 8.9-11.6 Violated in 0 structures by 0.00 A. Peak 2052 from c13no.peaks (7.04, 2.87, 31.29 ppm; 4.41 A): 1 out of 3 assignments used, quality = 1.00: HD2 HIS 51 + HB3 HIS 51 OK 100 100 100 100 3.1-4.0 4.0=100 QD PHE 50 - HB3 HIS 51 far 9 95 10 - 5.2-5.8 QE PHE 92 - HB3 HIS 51 far 0 96 0 - 9.2-10.6 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 3.0-4.6 4.1=100 Violated in 1 structures by 0.01 A. Peak 2055 from c13no.peaks (7.73, 2.87, 31.29 ppm; 3.96 A): 1 out of 2 assignments used, quality = 0.99: H HIS 51 + HB3 HIS 51 OK 99 99 100 100 2.3-3.8 784=94, 782/1.8=82...(6) H THR 56 - HB3 HIS 51 far 0 90 0 - 8.6-10.5 Violated in 0 structures by 0.00 A. Peak 2056 from c13no.peaks (7.04, 2.96, 31.29 ppm; 4.41 A): 2 out of 3 assignments used, quality = 1.00: HD2 HIS 51 + HB2 HIS 51 OK 100 100 100 100 2.9-4.0 4.0=100 QD PHE 50 + HB2 HIS 51 OK 54 95 63 91 5.0-5.7 75/782=57, 81/2041=53...(4) QE PHE 92 - HB2 HIS 51 far 0 96 0 - 9.4-11.3 Violated in 0 structures by 0.00 A. Peak 2057 from c13no.peaks (7.73, 2.96, 31.29 ppm; 3.92 A): 1 out of 2 assignments used, quality = 0.99: H HIS 51 + HB2 HIS 51 OK 99 99 100 100 2.2-3.6 782=98, 784/1.8=82...(7) H THR 56 - HB2 HIS 51 far 0 90 0 - 8.6-10.6 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 3.4-4.4 4.1=100 Violated in 5 structures by 0.01 A. Peak 2059 from c13no.peaks (1.61, 2.78, 39.76 ppm; 4.35 A): 1 out of 3 assignments used, quality = 1.00: QB ALA 95 + QB TYR 52 OK 100 100 100 100 1.8-2.6 1713=100, 246/2.1=84...(9) QG ARG 66 - QB TYR 52 far 0 76 0 - 8.4-10.7 QG ARG 48 - QB TYR 52 far 0 100 0 - 9.0-10.9 Violated in 0 structures by 0.00 A. Peak 2060 from c13no.peaks (-0.07, 2.78, 39.76 ppm; 4.63 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 96 + QB TYR 52 OK 100 100 100 100 2.8-3.7 1749=100, 252/2.1=96...(12) Violated in 1 structures by 0.03 A. Peak 2061 from c13no.peaks (3.81, 2.78, 39.76 ppm; 4.82 A): 1 out of 9 assignments used, quality = 0.99: HD2 PRO 97 + QB TYR 52 OK 99 99 100 100 3.3-5.4 40/2.1=98, ~241=71...(10) HA GLU 54 - QB TYR 52 far 2 85 3 - 5.7-6.2 HA3 GLY 94 - QB TYR 52 far 0 73 0 - 6.6-7.7 HD3 PRO 58 - QB TYR 52 far 0 100 0 - 7.4-8.0 HD3 PRO 98 - QB TYR 52 far 0 76 0 - 7.8-9.4 HA ARG 48 - QB TYR 52 far 0 78 0 - 8.6-9.7 HA ARG 66 - QB TYR 52 far 0 96 0 - 9.3-11.3 HA GLU 113 - QB TYR 52 far 0 93 0 - 9.6-11.4 HD3 PRO 112 - QB TYR 52 far 0 99 0 - 10.0-11.5 Violated in 3 structures by 0.04 A. Peak 2062 from c13no.peaks (1.54, 4.10, 59.08 ppm; 3.45 A): 2 out of 10 assignments used, quality = 0.77: QB ALA 63 + HA GLN 64 OK 59 62 100 95 3.7-3.8 1697/2.9=59, 4.8=38...(9) QB ALA 117 + HA GLU 114 OK 43 59 100 74 2.6-3.3 1296/577=50, ~1292=21...(4) HB3 LEU 68 - HA GLN 64 far 0 50 0 - 5.2-7.0 HB2 LEU 96 - HA TYR 52 far 0 99 0 - 6.9-9.1 HG3 ARG 70 - HA GLN 64 far 0 67 0 - 7.1-10.7 QG ARG 108 - HA TYR 352 far 0 99 0 - 7.5-47.8 QB ALA 63 - HA TYR 52 far 0 95 0 - 7.9-8.7 QG ARG 108 - HA GLU 114 far 0 65 0 - 8.4-11.0 QB ALA 63 - HA GLU 114 far 0 60 0 - 9.8-12.2 QG ARG 108 - HA GLN 364 far 0 67 0 - 9.8-38.9 Violated in 0 structures by 0.00 A. Peak 2063 from c13no.peaks (6.83, 2.78, 39.76 ppm; 3.81 A): 1 out of 1 assignment used, quality = 0.98: QD TYR 52 + QB TYR 52 OK 98 98 100 100 2.1-2.3 2.1=100 Violated in 0 structures by 0.00 A. Peak 2064 from c13no.peaks (6.55, 2.78, 39.76 ppm; 4.65 A): 1 out of 1 assignment used, quality = 1.00: QE TYR 52 + QB TYR 52 OK 100 100 100 100 3.9-4.0 3.9=100 Violated in 0 structures by 0.00 A. Peak 2065 from c13no.peaks (7.30, 2.78, 39.76 ppm; 5.09 A): 1 out of 1 assignment used, quality = 0.97: QE PHE 50 + QB TYR 52 OK 97 97 100 100 1.9-3.4 60/2.1=99, 72/2.5=92...(8) Violated in 0 structures by 0.00 A. Peak 2066 from c13no.peaks (8.30, 2.78, 39.76 ppm; 3.88 A): 1 out of 1 assignment used, quality = 1.00: H TYR 52 + QB TYR 52 OK 100 100 100 100 2.1-2.3 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 3.5-3.8 4.0=100 H GLU 54 - QB TYR 52 far 5 93 5 - 5.4-5.9 Violated in 0 structures by 0.00 A. Peak 2068 from c13no.peaks (6.55, 4.10, 59.08 ppm; 4.76 A): 1 out of 1 assignment used, quality = 1.00: QE TYR 52 + HA TYR 52 OK 100 100 100 100 4.5-4.8 2.2/41=100, 229/2.5=91...(8) 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 2 assignments used, quality = 0.92: QD TYR 52 + HA TYR 52 OK 92 92 100 100 2.2-2.6 3.7=100 QD TYR 52 - HA GLN 64 far 0 59 0 - 9.6-10.2 Violated in 0 structures by 0.00 A. Peak 2070 from c13no.peaks (7.03, 4.10, 59.08 ppm; 4.65 A): 2 out of 7 assignments used, quality = 0.98: QD PHE 50 + HA TYR 52 OK 95 97 100 98 3.6-4.3 2.2/72=72, 278/8166=71...(5) HD2 HIS 51 + HA TYR 52 OK 66 100 88 75 4.6-7.3 2089/2084=57, 152/3.0=32, 69=14 QE PHE 92 - HA TYR 52 far 2 93 3 - 5.4-6.8 QD PHE 50 - HA GLN 64 far 2 64 3 - 5.5-6.1 QE PHE 92 - HA GLU 114 far 0 59 0 - 6.3-8.1 QE PHE 92 - HA GLN 64 far 0 61 0 - 9.7-11.0 HD2 HIS 51 - HA GLN 64 far 0 70 0 - 9.9-12.9 Violated in 0 structures by 0.00 A. Peak 2071 from c13no.peaks (7.30, 4.10, 59.08 ppm; 4.11 A): 2 out of 2 assignments used, quality = 1.00: QE PHE 50 + HA TYR 52 OK 99 100 100 100 2.0-2.8 72=78, 60/41=71...(8) QE PHE 50 + HA GLN 64 OK 50 69 78 93 4.7-5.3 264/3.0=64, 265/3.0=54...(4) Violated in 0 structures by 0.00 A. Peak 2072 from c13no.peaks (8.30, 4.10, 59.08 ppm; 3.88 A): 1 out of 2 assignments used, quality = 1.00: H TYR 52 + HA TYR 52 OK 100 100 100 100 2.8-2.9 3.0=100 H GLN 71 - HA GLN 64 far 0 68 0 - 8.2-8.9 Violated in 0 structures by 0.00 A. Peak 2073 from c13no.peaks (8.45, 4.10, 59.08 ppm; 3.24 A): 1 out of 2 assignments used, quality = 0.98: H GLU 53 + HA TYR 52 OK 98 100 100 98 2.1-2.2 799=94, 61/41=46...(5) H GLU 54 - HA TYR 52 far 0 93 0 - 5.7-6.1 Violated in 0 structures by 0.00 A. Peak 2075 from c13no.peaks (1.26, 4.23, 55.13 ppm; 4.14 A): 2 out of 2 assignments used, quality = 0.98: QB ALA 116 + HA ALA 117 OK 96 96 100 100 3.7-3.8 1624=98, 1294/2.9=79...(9) QG2 THR 56 + HA GLU 53 OK 58 65 95 93 4.3-5.4 ~2102=37, ~2101=33...(12) Violated in 0 structures by 0.00 A. Peak 2076 from c13no.peaks (1.79, 2.15, 36.37 ppm; 2.72 A): 1 out of 3 assignments used, quality = 1.00: HB3 GLU 53 + QG GLU 53 OK 100 100 100 100 2.1-2.5 2.5=100 HG2 ARG 123 - QG GLU 53 far 0 63 0 - 8.5-10.9 HB ILE 100 - QG GLU 53 far 0 81 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 2077 from c13no.peaks (1.44, 2.15, 36.37 ppm; 3.62 A): 1 out of 1 assignment used, quality = 0.97: QB ALA 55 + QG GLU 53 OK 97 99 98 100 2.2-4.2 1710=98, 1709/2.5=63...(10) Violated in 14 structures by 0.19 A. Peak 2078 from c13no.peaks (1.29, 2.15, 36.37 ppm; 3.94 A): 1 out of 3 assignments used, quality = 0.99: QG2 THR 56 + QG GLU 53 OK 99 99 100 100 1.9-2.9 2081/2.5=60, 1766=57...(17) HB3 LEU 62 - QG GLU 53 far 0 76 0 - 8.9-10.8 HG3 GLN 91 - QG GLU 53 far 0 96 0 - 9.2-12.1 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 5 assignments used, quality = 0.00: QG2 ILE 100 - QG GLU 53 far 0 87 0 - 7.7-10.1 HB3 LEU 96 - QG GLU 53 far 0 100 0 - 8.5-10.9 QD1 LEU 118 - QG GLU 353 far 0 93 0 - 9.4-24.2 QD2 LEU 118 - QG GLU 353 far 0 100 0 - 9.7-23.7 QG1 VAL 88 - QG GLU 53 far 0 97 0 - 9.8-11.6 Violated in 20 structures by 3.33 A. Peak 2080 from c13no.peaks (2.15, 1.79, 30.22 ppm; 2.89 A): 1 out of 4 assignments used, quality = 1.00: QG GLU 53 + HB3 GLU 53 OK 100 100 100 100 2.1-2.5 2.5=100 HG3 MET 83 - HG2 ARG 78 far 2 76 3 - 3.2-6.8 HB2 GLU 60 - HB3 GLU 53 far 0 57 0 - 6.5-10.3 HB3 GLN 64 - HB3 GLU 53 far 0 92 0 - 9.6-12.6 Violated in 0 structures by 0.00 A. Peak 2081 from c13no.peaks (1.30, 1.79, 30.22 ppm; 4.16 A): 1 out of 2 assignments used, quality = 0.93: QG2 THR 56 + HB3 GLU 53 OK 93 93 100 100 3.6-4.7 2078/2.5=70, 2082/1.8=68...(14) Violated in 17 structures by 0.28 A. Peak 2082 from c13no.peaks (1.30, 1.97, 30.22 ppm; 4.22 A): 1 out of 4 assignments used, quality = 0.91: QG2 THR 56 + HB2 GLU 53 OK 91 93 98 100 3.7-4.6 2081/1.8=78, 2078/2.5=72...(14) ?HB3 LEU 73 - QB ARG 70 poor 9 71 43 29 4.4-7.2 998/995=11, 1905/2.5=11...(4) HB3 LEU 62 - QB ARG 70 far 0 72 0 - 8.7-10.4 HG3 GLN 91 - QB ARG 70 far 0 70 0 - 9.4-12.7 Violated in 7 structures by 0.15 A. Peak 2083 from c13no.peaks (1.54, 1.97, 30.22 ppm; 3.43 A): 1 out of 6 assignments used, quality = 0.72: HG3 ARG 70 + QB ARG 70 OK 72 72 100 100 2.1-2.5 2.5=100 QG ARG 108 - HB2 GLU 353 far 0 89 0 - 6.9-50.4 QB ALA 63 - QB ARG 70 far 0 86 0 - 7.2-8.4 HB3 ARG 78 - QB ARG 70 far 0 72 0 - 8.4-12.1 HB2 LEU 96 - HB2 GLU 53 far 0 100 0 - 9.9-12.5 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 = 0.95: HA TYR 52 + QG GLU 53 OK 95 100 100 95 3.1-4.2 2073/2093=71, 41/2088=55...(6) HD2 PRO 58 - QG GLU 53 far 0 98 0 - 7.3-8.7 HA GLN 64 - QG GLU 53 far 0 83 0 - 9.3-10.5 Violated in 0 structures by 0.00 A. Peak 2085 from c13no.peaks (3.83, 2.15, 36.37 ppm; 5.18 A): 1 out of 5 assignments used, quality = 1.00: HA GLU 54 + QG GLU 53 OK 100 100 100 100 4.2-5.9 4.5/1710=73...(13) HD2 PRO 97 - QG GLU 53 far 2 99 3 - 5.9-9.1 HD3 PRO 58 - QG GLU 53 far 0 97 0 - 7.6-8.9 HA2 GLY 110 - QG GLU 353 far 0 99 0 - 9.2-52.1 HD3 PRO 98 - QG GLU 53 far 0 98 0 - 9.2-12.2 Violated in 15 structures by 0.15 A. Peak 2086 from c13no.peaks (2.96, 2.15, 36.37 ppm; 5.03 A): 0 out of 1 assignment used, quality = 0.00: HB2 HIS 51 - QG GLU 53 poor 19 100 23 84 4.6-7.0 4.0/2089=68, 5.3/258=49 Violated in 18 structures by 0.95 A. Peak 2087 from c13no.peaks (6.55, 2.15, 36.37 ppm; 5.20 A): 1 out of 1 assignment used, quality = 0.99: QE TYR 52 + QG GLU 53 OK 99 99 100 100 3.7-5.1 2.2/2088=88, 236/2078=71...(9) 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 = 0.98: QD TYR 52 + QG GLU 53 OK 98 99 100 100 3.1-3.9 61/2093=74, 41/2084=70...(9) 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 3 assignments used, quality = 0.58: HD2 HIS 51 + QG GLU 53 OK 58 100 80 73 4.0-9.1 4.2/258=45, 4.0/2086=40 QD PHE 50 - QG GLU 53 far 0 93 0 - 5.8-6.9 QE PHE 92 - QG GLU 53 far 0 97 0 - 7.1-8.3 Violated in 17 structures by 0.90 A. Peak 2090 from c13no.peaks (7.27, 2.15, 36.37 ppm; 5.27 A): 1 out of 1 assignment used, quality = 0.67: QE PHE 50 + QG GLU 53 OK 67 76 100 88 4.5-5.4 797/2093=52, 72/2084=44...(5) Violated in 3 structures by 0.01 A. Peak 2091 from c13no.peaks (7.73, 2.15, 36.37 ppm; 4.12 A): 1 out of 3 assignments used, quality = 0.94: H THR 56 + QG GLU 53 OK 94 95 100 100 1.7-3.5 814=91, 3.6/1710=61...(11) H HIS 51 - QG GLU 53 far 0 100 0 - 5.1-7.3 H ALA 63 - QG GLU 53 far 0 100 0 - 8.2-9.0 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 = 0.75: HE1 HIS 51 + QG GLU 53 OK 75 100 75 100 2.6-9.7 258=90, 259/2.5=84...(7) H GLN 64 - QG GLU 53 far 0 68 0 - 7.9-8.9 Violated in 8 structures by 1.49 A. Peak 2093 from c13no.peaks (8.45, 2.15, 36.37 ppm; 3.42 A): 1 out of 2 assignments used, quality = 0.98: H GLU 53 + QG GLU 53 OK 98 100 100 98 1.8-2.3 801=62, 803/2.5=51...(12) H GLU 54 - QG GLU 53 far 10 97 10 - 3.2-4.6 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 2 assignments used, quality = 0.85: H THR 56 + HB3 GLU 53 OK 85 85 100 100 2.5-4.4 816=85, 2091/2.5=84...(9) H HIS 51 - HB3 GLU 53 far 0 97 0 - 6.3-9.0 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 = 1.00: H GLU 53 + HB3 GLU 53 OK 98 99 100 98 2.4-3.7 3.8=83, 2093/2.5=65...(7) H GLU 54 + HB3 GLU 53 OK 83 89 100 94 3.3-4.3 718/3.0=52, 4.7=47...(8) Violated in 0 structures by 0.00 A. Peak 2096 from c13no.peaks (7.72, 1.97, 30.22 ppm; 4.82 A): 1 out of 3 assignments used, quality = 0.99: H THR 56 + HB2 GLU 53 OK 99 99 100 100 2.2-4.4 815=94, 2091/2.5=83...(10) H HIS 51 - HB2 GLU 53 far 0 100 0 - 6.5-9.2 H ALA 63 - QB ARG 70 far 0 86 0 - 9.2-10.4 Violated in 0 structures by 0.00 A. Peak 2097 from c13no.peaks (8.46, 1.97, 30.22 ppm; 3.52 A): 2 out of 3 assignments used, quality = 0.99: H GLU 53 + HB2 GLU 53 OK 98 99 100 98 2.7-3.7 3.8=77, 803/1.8=63...(7) H GLU 54 + HB2 GLU 53 OK 78 89 100 88 3.2-4.0 718/3.0=50, 4.7=43...(7) H ARG 44 - QB ARG 70 far 0 46 0 - 8.9-10.4 Violated in 0 structures by 0.00 A. Peak 2098 from c13no.peaks (8.33, 1.97, 30.22 ppm; 3.79 A): 2 out of 2 assignments used, quality = 0.85: H ARG 74 + QB ARG 70 OK 68 74 95 97 3.5-4.8 2610/2.5=57, 995=42...(10) H GLN 71 + QB ARG 70 OK 52 53 100 98 2.3-3.5 4.0=84, 222/3.2=41...(10) Violated in 0 structures by 0.00 A. Peak 2100 from c13no.peaks (8.46, 4.23, 55.13 ppm; 3.39 A): 2 out of 2 assignments used, quality = 1.00: H GLU 53 + HA GLU 53 OK 99 99 100 100 2.9-2.9 3.0=100 H GLU 54 + HA GLU 53 OK 86 89 100 97 2.1-2.2 718=87, 4.5/96=26...(8) Violated in 0 structures by 0.00 A. Peak 2101 from c13no.peaks (1.80, 4.29, 69.72 ppm; 4.58 A): 1 out of 2 assignments used, quality = 0.97: HB3 GLU 53 + HB THR 56 OK 97 97 100 100 3.3-4.6 1.8/2102=90, 2081/2.1=80...(15) HG2 ARG 123 - HB THR 56 far 0 83 0 - 9.0-11.9 Violated in 4 structures by 0.01 A. Peak 2102 from c13no.peaks (2.00, 4.29, 69.72 ppm; 4.06 A): 1 out of 4 assignments used, quality = 0.74: HB2 GLU 53 + HB THR 56 OK 74 78 95 100 2.3-6.1 1.8/2101=62, 2582/2.1=53...(15) HB3 GLU 60 - HB THR 56 far 5 98 5 - 2.7-5.8 QB GLU 54 - HB THR 56 far 0 78 0 - 6.5-7.6 QB ARG 123 - HB THR 56 far 0 78 0 - 9.2-11.3 Violated in 7 structures by 0.23 A. Peak 2103 from c13no.peaks (2.15, 4.29, 69.72 ppm; 4.01 A): 2 out of 4 assignments used, quality = 1.00: QG GLU 53 + HB THR 56 OK 100 100 100 100 1.7-3.6 2078/2.1=72, 2.5/2102=65...(17) HB2 GLU 60 + HB THR 56 OK 74 78 95 100 2.5-6.3 2236/2.1=58, 3.0/2104=56...(15) HB3 GLN 64 - HB THR 56 far 0 99 0 - 7.2-10.0 QB GLU 67 - HB THR 56 far 0 68 0 - 9.6-12.7 Violated in 0 structures by 0.00 A. Peak 2104 from c13no.peaks (2.41, 4.29, 69.72 ppm; 4.22 A): 1 out of 2 assignments used, quality = 0.57: HG2 GLU 60 + HB THR 56 OK 57 100 58 100 3.6-5.6 2231/2.1=79, ~1765=57...(14) HB2 PRO 58 - HB THR 56 far 0 92 0 - 8.1-10.0 Violated in 17 structures by 0.57 A. Peak 2105 from c13no.peaks (2.37, 4.29, 69.72 ppm; 4.34 A): 1 out of 3 assignments used, quality = 0.90: HG3 GLU 60 + HB THR 56 OK 90 95 95 100 2.1-5.3 1765/2.1=83, ~2231=58...(12) HB2 PRO 58 - HB THR 56 far 0 68 0 - 8.1-10.0 QG GLU 99 - HB THR 56 far 0 60 0 - 9.5-14.2 Violated in 9 structures by 0.12 A. Peak 2106 from c13no.peaks (1.44, 4.25, 63.14 ppm; 4.28 A): 1 out of 1 assignment used, quality = 1.00: QB ALA 55 + HA THR 56 OK 100 100 100 100 3.8-3.9 4.6=81, 1707/3.0=76...(10) Violated in 0 structures by 0.00 A. Peak 2107 from c13no.peaks (2.15, 4.25, 63.14 ppm; 4.55 A): 2 out of 3 assignments used, quality = 1.00: QG GLU 53 + HA THR 56 OK 100 100 100 100 3.6-4.3 2078/704=75, 2091/3.0=72...(19) HB2 GLU 60 + HA THR 56 OK 78 78 100 100 2.1-5.0 2236/704=59, 3.0/2108=56...(13) HB3 GLN 64 - HA THR 56 far 0 99 0 - 9.3-11.5 Violated in 0 structures by 0.00 A. Peak 2108 from c13no.peaks (2.35, 4.25, 63.14 ppm; 5.02 A): 1 out of 1 assignment used, quality = 1.00: HG3 GLU 60 + HA THR 56 OK 100 100 100 100 3.0-4.8 2229/704=86, 2105/110=63...(15) Violated in 1 structures by 0.04 A. Peak 2109 from c13no.peaks (1.99, 4.25, 63.14 ppm; 5.04 A): 2 out of 4 assignments used, quality = 0.98: HB3 GLU 60 + HA THR 56 OK 95 95 100 100 2.5-5.2 2233/704=81, 3.0/2108=67...(14) HB2 GLU 53 + HA THR 56 OK 63 87 73 100 4.1-6.8 2102/110=90, 815/3.0=79...(17) QB GLU 54 - HA THR 56 far 0 68 0 - 6.9-7.4 QB ARG 123 - HA THR 56 far 0 87 0 - 8.0-10.3 Violated in 0 structures by 0.00 A. Peak 2110 from c13no.peaks (1.84, 4.25, 63.14 ppm; 5.28 A): 0 out of 1 assignment used, quality = 0.00: HG2 ARG 123 - HA THR 56 far 0 89 0 - 8.3-11.0 Violated in 20 structures by 5.04 A. Peak 2111 from c13no.peaks (3.84, 4.25, 63.14 ppm; 4.83 A): 0 out of 3 assignments used, quality = 0.00: HA GLU 54 - HA THR 56 far 0 97 0 - 6.2-6.6 HD3 PRO 58 - HA THR 56 far 0 68 0 - 6.5-7.0 HD2 PRO 97 - HA THR 56 far 0 76 0 - 9.3-12.2 Violated in 20 structures by 1.09 A. Peak 2112 from c13no.peaks (1.89, 1.43, 19.52 ppm; 3.64 A): 0 out of 2 assignments used, quality = 0.00: QB ALA 61 - QB ALA 55 far 0 100 0 - 5.9-6.9 HB2 ARG 124 - QB ALA 55 far 0 100 0 - 8.6-13.4 Violated in 20 structures by 2.84 A. Peak 2113 from c13no.peaks (3.83, 1.43, 19.52 ppm; 4.63 A): 1 out of 5 assignments used, quality = 1.00: HA GLU 54 + QB ALA 55 OK 100 100 100 100 4.9-5.0 4.5=100 HD2 PRO 97 - QB ALA 55 far 0 95 0 - 7.6-9.8 HD3 PRO 58 - QB ALA 55 far 0 90 0 - 7.9-8.2 HA2 GLY 110 - QB ALA 355 far 0 96 0 - 8.5-45.0 HD3 PRO 98 - QB ALA 55 far 0 100 0 - 9.7-12.5 Violated in 20 structures by 0.33 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 2 85 3 - 4.7-5.5 Violated in 20 structures by 1.18 A. Peak 2115 from c13no.peaks (2.01, 4.28, 53.77 ppm; 4.57 A): 1 out of 3 assignments used, quality = 0.98: QB GLU 54 + HA ALA 55 OK 98 100 100 98 3.9-4.5 808/3.0=79, 2.5/2117=66...(5) HB3 GLU 60 - HA ALA 55 far 0 97 0 - 6.7-9.7 HB3 PRO 97 - HA ALA 55 far 0 83 0 - 9.5-12.1 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 2 assignments used, quality = 0.00: QB ALA 61 - HA ALA 55 far 0 60 0 - 7.1-8.1 HB2 ARG 124 - HA ALA 55 far 0 71 0 - 8.0-13.8 Violated in 20 structures by 2.35 A. Peak 2117 from c13no.peaks (3.83, 4.28, 53.77 ppm; 4.74 A): 1 out of 3 assignments used, quality = 0.99: HA GLU 54 + HA ALA 55 OK 99 100 100 99 4.6-4.8 2.5/2115=74, 813/3.6=57...(8) HD3 PRO 58 - HA ALA 55 far 0 90 0 - 7.6-8.0 HD2 PRO 97 - HA ALA 55 far 0 95 0 - 8.7-11.0 Violated in 3 structures by 0.00 A. Peak 2118 from c13no.peaks (7.64, 4.29, 69.72 ppm; 4.09 A): 1 out of 3 assignments used, quality = 0.62: H GLY 57 + HB THR 56 OK 62 63 100 99 3.5-4.2 4.4=80, 3.6/110=78...(10) HE21 GLN 64 - HB THR 56 far 5 99 5 - 4.2-7.2 HE21 GLN 59 - HB THR 56 far 0 68 0 - 9.6-11.4 Violated in 1 structures by 0.00 A. Peak 2119 from c13no.peaks (7.73, 4.29, 69.72 ppm; 3.77 A): 1 out of 3 assignments used, quality = 0.87: H THR 56 + HB THR 56 OK 87 87 100 100 2.2-3.3 3.0/110=82, 4.1=80...(11) H ALA 63 - HB THR 56 far 0 99 0 - 6.0-9.2 H HIS 51 - HB THR 56 far 0 98 0 - 8.2-9.5 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 2 assignments used, quality = 0.82: H GLU 53 + HB THR 56 OK 82 83 100 99 2.4-4.2 3.8/2102=67, 3.8/2101=60...(9) H GLN 59 - HB THR 56 far 0 78 0 - 6.5-8.6 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 3 assignments used, quality = 0.81: H GLY 57 + HA THR 56 OK 81 81 100 100 3.1-3.5 3.6=100 HE21 GLN 64 - HA THR 56 far 0 92 0 - 5.5-7.6 HE21 GLN 59 - HA THR 56 far 0 85 0 - 9.3-10.3 Violated in 0 structures by 0.00 A. Peak 2123 from c13no.peaks (7.72, 4.25, 63.14 ppm; 3.75 A): 1 out of 2 assignments used, quality = 1.00: H THR 56 + HA THR 56 OK 100 100 100 100 2.9-2.9 3.0=100 H ALA 63 - HA THR 56 far 0 99 0 - 7.5-9.6 Violated in 0 structures by 0.00 A. Peak 2124 from c13no.peaks (7.59, 4.28, 53.77 ppm; 4.82 A): 1 out of 1 assignment used, quality = 0.74: H GLY 57 + HA ALA 55 OK 74 81 100 92 3.7-4.3 8151/2.1=81...(4) Violated in 0 structures by 0.00 A. Peak 2125 from c13no.peaks (7.71, 4.28, 53.77 ppm; 3.95 A): 1 out of 1 assignment used, quality = 1.00: H THR 56 + HA ALA 55 OK 100 100 100 100 3.4-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 2126 from c13no.peaks (8.41, 4.28, 53.77 ppm; 3.97 A): 1 out of 1 assignment used, quality = 0.99: H ALA 55 + HA ALA 55 OK 99 99 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2127 from c13no.peaks (7.62, 4.42, 45.43 ppm; 4.11 A): 1 out of 3 assignments used, quality = 1.00: H GLY 57 + HA3 GLY 57 OK 100 100 100 100 2.3-2.9 3.0=100 HE21 GLN 59 - HA3 GLY 57 far 0 100 0 - 5.5-6.7 H LEU 122 - HA3 GLY 57 far 0 60 0 - 8.3-9.7 Violated in 0 structures by 0.00 A. Peak 2128 from c13no.peaks (7.62, 4.21, 45.43 ppm; 3.99 A): 1 out of 4 assignments used, quality = 0.99: H GLY 57 + HA2 GLY 57 OK 99 99 100 100 2.3-2.9 3.0=100 HE21 GLN 59 - HA2 GLY 57 far 0 100 0 - 5.3-6.1 HE21 GLN 64 - HA2 GLY 57 far 0 60 0 - 7.6-8.7 H LEU 122 - HA2 GLY 57 far 0 78 0 - 8.0-10.7 Violated in 0 structures by 0.00 A. Peak 2129 from c13no.peaks (8.46, 4.21, 45.43 ppm; 5.14 A): 1 out of 3 assignments used, quality = 0.59: H GLN 59 + HA2 GLY 57 OK 59 60 100 99 3.5-4.4 2130/1.8=90, 831=53...(6) H GLU 54 - HA2 GLY 57 far 0 73 0 - 6.1-7.6 H GLU 53 - HA2 GLY 57 far 0 95 0 - 6.3-7.2 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 3 assignments used, quality = 0.57: H GLN 59 + HA3 GLY 57 OK 57 60 100 95 3.4-4.8 2129/1.8=68, 170=55...(4) H GLU 53 - HA3 GLY 57 far 2 95 3 - 5.5-7.0 H GLU 54 - HA3 GLY 57 far 0 73 0 - 5.7-7.5 Violated in 1 structures by 0.01 A. Peak 2131 from c13no.peaks (0.97, 2.39, 33.13 ppm; 4.11 A): 1 out of 2 assignments used, quality = 0.99: QG2 VAL 119 + HB2 PRO 58 OK 99 99 100 100 1.7-3.4 2140/1.8=77, 1758/3.0=64...(19) HG LEU 65 - HB2 PRO 58 far 0 100 0 - 8.9-10.5 Violated in 0 structures by 0.00 A. Peak 2132 from c13no.peaks (1.25, 2.39, 33.13 ppm; 4.18 A): 1 out of 1 assignment used, quality = 1.00: QB ALA 116 + HB2 PRO 58 OK 100 100 100 100 1.6-3.6 2138/1.8=87, 1621/2.3=83...(15) Violated in 0 structures by 0.00 A. Peak 2133 from c13no.peaks (1.09, 2.39, 33.13 ppm; 4.66 A): 1 out of 2 assignments used, quality = 1.00: QG1 VAL 119 + HB2 PRO 58 OK 100 100 100 100 2.7-4.5 2.1/2131=86, 2139/1.8=80...(20) QG2 VAL 88 - HB2 PRO 58 far 0 85 0 - 9.3-11.0 Violated in 0 structures by 0.00 A. Peak 2134 from c13no.peaks (3.82, 2.39, 33.13 ppm; 4.50 A): 1 out of 6 assignments used, quality = 1.00: HD3 PRO 58 + HB2 PRO 58 OK 100 100 100 100 3.9-4.0 3.0=100 HA GLU 113 - HB2 PRO 58 far 0 87 0 - 5.7-8.1 HA GLU 54 - HB2 PRO 58 far 0 92 0 - 6.2-8.7 HD2 PRO 97 - HB2 PRO 58 far 0 100 0 - 7.2-9.9 HA VAL 104 - HB2 PRO 58 far 0 85 0 - 8.1-10.7 HD3 PRO 112 - HB2 PRO 58 far 0 97 0 - 9.6-11.3 Violated in 0 structures by 0.00 A. Peak 2135 from c13no.peaks (4.10, 2.39, 33.13 ppm; 4.53 A): 1 out of 4 assignments used, quality = 0.97: HD2 PRO 58 + HB2 PRO 58 OK 97 97 100 100 3.0-3.9 3.0=100 HA TYR 52 - HB2 PRO 58 far 0 100 0 - 7.5-9.0 HA GLU 114 - HB2 PRO 58 far 0 93 0 - 7.9-9.5 HA ALA 63 - HB2 PRO 58 far 0 100 0 - 8.1-10.2 Violated in 0 structures by 0.00 A. Peak 2136 from c13no.peaks (3.92, 2.39, 33.13 ppm; 4.32 A): 1 out of 3 assignments used, quality = 1.00: HA ALA 116 + HB2 PRO 58 OK 100 100 100 100 1.7-3.0 8252/1.8=89, 2.1/2132=76...(19) HA ALA 115 - HB2 PRO 58 far 0 96 0 - 6.3-7.3 HA LEU 89 - HB2 PRO 58 far 0 97 0 - 8.1-9.9 Violated in 0 structures by 0.00 A. Peak 2137 from c13no.peaks (4.16, 2.39, 33.13 ppm; 4.25 A): 0 out of 1 assignment used, quality = 0.00: HD2 PRO 112 - HB2 PRO 58 far 0 65 0 - 9.7-11.6 Violated in 20 structures by 6.04 A. Peak 2138 from c13no.peaks (1.25, 2.07, 33.13 ppm; 3.67 A): 1 out of 2 assignments used, quality = 0.99: QB ALA 116 + HB3 PRO 58 OK 99 99 100 100 1.7-3.7 1621/2.3=68, 2.1/8252=66...(17) QG2 THR 56 - HB3 PRO 58 far 0 60 0 - 6.0-8.4 Violated in 1 structures by 0.01 A. Peak 2139 from c13no.peaks (1.10, 2.07, 33.13 ppm; 4.38 A): 1 out of 2 assignments used, quality = 0.98: QG1 VAL 119 + HB3 PRO 58 OK 98 98 100 100 2.7-4.4 2.1/2140=81, 2133/1.8=67...(18) QG2 VAL 88 - HB3 PRO 58 far 0 98 0 - 9.2-11.0 Violated in 0 structures by 0.00 A. Peak 2140 from c13no.peaks (0.97, 2.07, 33.13 ppm; 4.05 A): 1 out of 2 assignments used, quality = 0.99: QG2 VAL 119 + HB3 PRO 58 OK 99 99 100 100 1.6-3.1 2131/1.8=74, 2.1/2139=64...(17) HG LEU 65 - HB3 PRO 58 far 0 100 0 - 8.5-10.7 Violated in 0 structures by 0.00 A. Peak 2141 from c13no.peaks (3.82, 2.07, 33.13 ppm; 4.21 A): 1 out of 6 assignments used, quality = 1.00: HD3 PRO 58 + HB3 PRO 58 OK 100 100 100 100 3.9-4.0 3.0=100 HA GLU 113 - HB3 PRO 58 far 0 87 0 - 5.6-8.1 HA GLU 54 - HB3 PRO 58 far 0 92 0 - 6.1-8.4 HD2 PRO 97 - HB3 PRO 58 far 0 100 0 - 6.8-10.0 HA VAL 104 - HB3 PRO 58 far 0 85 0 - 8.3-10.7 HD3 PRO 112 - HB3 PRO 58 far 0 97 0 - 9.5-11.3 Violated in 0 structures by 0.00 A. Peak 2142 from c13no.peaks (4.10, 2.07, 33.13 ppm; 4.23 A): 1 out of 4 assignments used, quality = 1.00: HD2 PRO 58 + HB3 PRO 58 OK 100 100 100 100 3.0-3.9 3.0=100 HA TYR 52 - HB3 PRO 58 far 0 100 0 - 7.4-8.9 HA GLU 114 - HB3 PRO 58 far 0 98 0 - 7.9-9.6 HA ALA 63 - HB3 PRO 58 far 0 100 0 - 8.3-10.5 Violated in 0 structures by 0.00 A. Peak 2143 from c13no.peaks (2.08, 4.09, 50.28 ppm; 4.14 A): 1 out of 5 assignments used, quality = 0.99: HB3 PRO 58 + HD2 PRO 58 OK 99 99 100 100 3.0-3.9 3.0=100 QB GLN 59 - HD2 PRO 58 far 0 63 0 - 5.4-6.0 HG3 PRO 97 - HD2 PRO 58 far 0 87 0 - 7.5-8.9 HB2 GLU 125 - HD2 PRO 58 far 0 76 0 - 9.7-14.5 HB2 GLN 101 - HD2 PRO 58 far 0 71 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 2144 from c13no.peaks (2.40, 4.09, 50.28 ppm; 4.36 A): 1 out of 2 assignments used, quality = 1.00: HB2 PRO 58 + HD2 PRO 58 OK 100 100 100 100 3.0-3.9 3.0=100 HG2 GLU 60 - HD2 PRO 58 far 0 99 0 - 6.7-9.6 Violated in 0 structures by 0.00 A. Peak 2145 from c13no.peaks (0.97, 4.09, 50.28 ppm; 4.55 A): 1 out of 1 assignment used, quality = 0.99: QG2 VAL 119 + HD2 PRO 58 OK 99 99 100 100 1.8-3.4 1760=98, 1758/1.8=91...(13) Violated in 0 structures by 0.00 A. Peak 2146 from c13no.peaks (3.82, 4.09, 50.28 ppm; 3.21 A): 1 out of 6 assignments used, quality = 1.00: HD3 PRO 58 + HD2 PRO 58 OK 100 100 100 100 1.8-1.8 1.8=100 HA GLU 54 - HD2 PRO 58 far 0 92 0 - 4.4-5.7 HD2 PRO 97 - HD2 PRO 58 far 0 100 0 - 7.1-8.6 HA GLU 113 - HD2 PRO 58 far 0 87 0 - 9.3-10.2 HD2 PRO 126 - HD2 PRO 58 far 0 99 0 - 9.9-16.1 HA VAL 104 - HD2 PRO 58 far 0 85 0 - 10.0-12.2 Violated in 0 structures by 0.00 A. Peak 2147 from c13no.peaks (4.22, 4.09, 50.28 ppm; 3.69 A): 1 out of 5 assignments used, quality = 0.90: HA2 GLY 57 + HD2 PRO 58 OK 90 90 100 99 2.4-3.4 3.7=98, 831/832=41...(4) HA ALA 117 - HD2 PRO 58 far 0 89 0 - 6.4-7.6 HA THR 56 - HD2 PRO 58 far 0 60 0 - 7.3-7.5 HA GLU 53 - HD2 PRO 58 far 0 98 0 - 8.0-8.7 HA GLU 60 - HD2 PRO 58 far 0 100 0 - 8.3-8.5 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 1 assignment used, quality = 0.99: HA3 GLY 57 + HD2 PRO 58 OK 99 99 100 100 2.3-3.4 3.7=100 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 1 assignment used, quality = 1.00: HA PRO 58 + HD2 PRO 58 OK 100 100 100 100 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 2150 from c13no.peaks (4.10, 3.81, 50.28 ppm; 3.02 A): 1 out of 2 assignments used, quality = 1.00: HD2 PRO 58 + HD3 PRO 58 OK 100 100 100 100 1.8-1.8 1.8=100 HA TYR 52 - HD3 PRO 58 far 0 100 0 - 8.6-9.1 Violated in 0 structures by 0.00 A. Peak 2151 from c13no.peaks (4.43, 3.81, 50.28 ppm; 3.86 A): 1 out of 1 assignment used, quality = 0.99: HA3 GLY 57 + HD3 PRO 58 OK 99 99 100 100 2.5-2.9 3.7=100 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 1 assignment used, quality = 1.00: HA PRO 58 + HD3 PRO 58 OK 100 100 100 100 4.1-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 2153 from c13no.peaks (2.09, 3.81, 50.28 ppm; 3.56 A): 1 out of 5 assignments used, quality = 0.96: HB3 PRO 58 + HD3 PRO 58 OK 96 96 100 100 3.9-4.0 3.0=100 QB GLN 59 - HD3 PRO 58 far 13 76 18 - 4.0-4.7 HG3 PRO 97 - HD3 PRO 58 far 0 95 0 - 9.2-10.6 HB2 GLU 125 - HD3 PRO 58 far 0 63 0 - 9.7-15.4 HB2 PRO 112 - HD3 PRO 58 far 0 97 0 - 9.9-10.8 Violated in 20 structures by 0.35 A. Peak 2154 from c13no.peaks (2.26, 3.81, 50.28 ppm; 3.48 A): 1 out of 4 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 58 far 0 99 0 - 4.7-6.7 QG GLU 54 - HD3 PRO 58 far 0 100 0 - 6.1-8.5 HG2 PRO 97 - HD3 PRO 58 far 0 83 0 - 9.0-10.5 Violated in 0 structures by 0.00 A. Peak 2155 from c13no.peaks (2.40, 3.81, 50.28 ppm; 4.27 A): 1 out of 2 assignments used, quality = 1.00: HB2 PRO 58 + HD3 PRO 58 OK 100 100 100 100 3.9-4.0 3.0=100 HG2 GLU 60 - HD3 PRO 58 far 0 99 0 - 5.4-8.7 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 1 assignment used, quality = 0.99: QG2 VAL 119 + HD3 PRO 58 OK 99 99 100 100 3.1-4.2 1758=92, 1760/1.8=78...(14) 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 7 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 HA GLU 54 - HG2 PRO 58 far 0 92 0 - 6.5-8.0 HA GLU 113 - HG2 PRO 58 far 0 87 0 - 7.1-8.5 HD2 PRO 97 - HG2 PRO 58 far 0 100 0 - 8.1-9.9 HA VAL 104 - HG2 PRO 58 far 0 85 0 - 9.2-10.8 HD2 PRO 126 - HG2 PRO 58 far 0 99 0 - 9.5-16.3 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 5 assignments used, quality = 1.00: HD2 PRO 58 + HG2 PRO 58 OK 100 100 100 100 2.3-2.3 2.3=100 HA LEU 68 - HG2 PRO 40 far 0 58 0 - 8.4-13.7 HA GLU 114 - HG2 PRO 58 far 0 98 0 - 8.6-9.8 HA ALA 63 - HG2 PRO 58 far 0 100 0 - 9.2-11.3 HA TYR 52 - HG2 PRO 58 far 0 100 0 - 9.2-9.9 Violated in 0 structures by 0.00 A. Peak 2159 from c13no.peaks (4.60, 2.26, 27.95 ppm; 4.31 A): 1 out of 2 assignments used, quality = 0.99: HA PRO 58 + HG2 PRO 58 OK 99 99 100 100 3.9-4.0 3.8=100 HA GLU 125 - HG2 PRO 58 far 0 95 0 - 9.9-14.7 Violated in 0 structures by 0.00 A. Peak 2160 from c13no.peaks (6.55, 3.81, 50.28 ppm; 5.17 A): 1 out of 1 assignment used, quality = 0.96: QE TYR 52 + HD3 PRO 58 OK 96 96 100 100 4.3-4.5 48/1.8=96, 232/3.0=90...(8) Violated in 0 structures by 0.00 A. Peak 2161 from c13no.peaks (6.83, 3.81, 50.28 ppm; 4.74 A): 0 out of 1 assignment used, quality = 0.00: QD TYR 52 - HD3 PRO 58 far 0 90 0 - 6.0-6.4 Violated in 20 structures by 1.53 A. Peak 2162 from c13no.peaks (6.93, 3.81, 50.28 ppm; 5.10 A): 1 out of 2 assignments used, quality = 0.80: HE22 GLN 59 + HD3 PRO 58 OK 80 81 100 99 4.0-5.5 ~846=63, 1.7/843=61...(9) QD PHE 92 - HD3 PRO 58 far 0 89 0 - 7.1-8.5 Violated in 7 structures by 0.08 A. Peak 2163 from c13no.peaks (7.63, 3.81, 50.28 ppm; 4.99 A): 2 out of 4 assignments used, quality = 1.00: HE21 GLN 59 + HD3 PRO 58 OK 99 99 100 100 3.3-4.2 1.7/2162=78, 846/1.8=77...(12) H GLY 57 + HD3 PRO 58 OK 97 97 100 100 4.7-4.8 4.8=100 H LEU 122 - HD3 PRO 58 far 0 85 0 - 7.1-8.5 HE21 GLN 64 - HD3 PRO 58 far 0 68 0 - 9.0-10.1 Violated in 0 structures by 0.00 A. Peak 2164 from c13no.peaks (8.51, 3.81, 50.28 ppm; 4.87 A): 1 out of 2 assignments used, quality = 0.89: H GLN 59 + HD3 PRO 58 OK 89 89 100 100 2.6-2.7 834=89, 832/1.8=87...(10) H ALA 116 - HD3 PRO 58 far 0 100 0 - 7.9-8.6 Violated in 0 structures by 0.00 A. Peak 2165 from c13no.peaks (6.91, 2.19, 27.95 ppm; 5.03 A): 2 out of 6 assignments used, quality = 1.00: HE22 GLN 59 + HG3 PRO 58 OK 99 100 100 99 2.0-3.4 ~843=65, ~846=56...(8) HZ PHE 92 + HG3 PRO 58 OK 87 87 100 100 3.7-5.5 170/2.3=84, 168/2.3=84...(9) QD PHE 92 - HG3 PRO 58 far 0 99 0 - 6.3-7.6 HE22 GLN 107 - HG3 PRO 58 far 0 97 0 - 9.1-12.7 H LEU 96 - HG2 PRO 98 far 0 41 0 - 9.6-10.0 H LEU 96 - HG3 PRO 58 far 0 71 0 - 9.9-12.2 Violated in 0 structures by 0.00 A. Peak 2166 from c13no.peaks (8.50, 2.19, 27.95 ppm; 4.29 A): 1 out of 5 assignments used, quality = 0.99: H GLN 59 + HG3 PRO 58 OK 99 100 100 100 1.9-2.1 836/1.8=95, 832/2.3=81...(4) H ALA 116 - HG3 PRO 58 far 0 97 0 - 5.8-6.4 H GLN 101 - HG2 PRO 98 far 0 68 0 - 5.9-7.4 H GLY 127 - HG2 PRO 98 far 0 67 0 - 7.8-20.1 H GLN 101 - HG3 PRO 58 far 0 100 0 - 9.0-12.0 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 3 assignments used, quality = 0.00: H GLU 54 - HG2 PRO 98 far 0 67 0 - 8.5-12.0 H GLU 53 - HG3 PRO 58 far 0 89 0 - 9.2-9.8 H GLU 54 - HG3 PRO 58 far 0 99 0 - 9.2-10.8 Violated in 20 structures by 3.66 A. Peak 2168 from c13no.peaks (6.55, 2.39, 33.13 ppm; 5.30 A): 1 out of 1 assignment used, quality = 0.97: QE TYR 52 + HB2 PRO 58 OK 97 97 100 100 3.2-5.2 232/1.8=97, 46/2.3=97...(13) Violated in 2 structures by 0.04 A. Peak 2169 from c13no.peaks (6.90, 2.39, 33.13 ppm; 4.27 A): 3 out of 4 assignments used, quality = 1.00: HZ PHE 92 + HB2 PRO 58 OK 95 95 100 100 1.9-3.5 168=94, 170/1.8=86...(17) HE22 GLN 59 + HB2 PRO 58 OK 85 98 88 99 2.8-5.4 856/2132=52, 8254/1.8=42...(12) QD PHE 92 + HB2 PRO 58 OK 71 95 75 100 4.3-5.5 2.2/156=73, 3.8/168=61...(13) HE22 GLN 107 - HB2 PRO 58 far 0 100 0 - 9.4-11.7 Violated in 0 structures by 0.00 A. Peak 2170 from c13no.peaks (7.06, 2.39, 33.13 ppm; 4.87 A): 1 out of 1 assignment used, quality = 0.97: QE PHE 92 + HB2 PRO 58 OK 97 97 100 100 2.5-3.7 156=96, 2.2/168=96...(23) Violated in 0 structures by 0.00 A. Peak 2171 from c13no.peaks (7.90, 2.39, 33.13 ppm; 5.29 A): 1 out of 1 assignment used, quality = 0.99: H VAL 119 + HB2 PRO 58 OK 99 100 100 100 4.2-5.5 1312/2133=78...(6) Violated in 5 structures by 0.03 A. Peak 2172 from c13no.peaks (8.49, 2.39, 33.13 ppm; 4.89 A): 2 out of 3 assignments used, quality = 1.00: H GLN 59 + HB2 PRO 58 OK 100 100 100 100 2.9-4.0 4.0=100 H ALA 116 + HB2 PRO 58 OK 89 93 95 100 4.3-5.8 2.9/2132=79, 3.0/8259=77...(16) H GLN 101 - HB2 PRO 58 far 0 100 0 - 7.9-11.0 Violated in 0 structures by 0.00 A. Peak 2173 from c13no.peaks (6.56, 2.07, 33.13 ppm; 5.47 A): 1 out of 1 assignment used, quality = 0.92: QE TYR 52 + HB3 PRO 58 OK 92 92 100 100 2.8-5.1 230/1.8=92, 46/2.3=92...(14) Violated in 0 structures by 0.00 A. Peak 2174 from c13no.peaks (6.91, 2.07, 33.13 ppm; 4.20 A): 3 out of 5 assignments used, quality = 1.00: HE22 GLN 59 + HB3 PRO 58 OK 94 100 95 99 3.2-5.0 856/2138=58, 1.7/848=43...(14) HZ PHE 92 + HB3 PRO 58 OK 87 87 100 100 1.9-3.1 170=80, 168/1.8=78...(19) QD PHE 92 + HB3 PRO 58 OK 62 99 63 100 4.2-5.6 152=65, 2.2/159=64...(16) H LEU 96 - HB3 PRO 58 far 0 71 0 - 7.7-10.6 HE22 GLN 107 - HB3 PRO 58 far 0 97 0 - 9.0-11.6 Violated in 0 structures by 0.00 A. Peak 2175 from c13no.peaks (7.05, 2.07, 33.13 ppm; 5.07 A): 1 out of 1 assignment used, quality = 0.99: QE PHE 92 + HB3 PRO 58 OK 99 99 100 100 1.9-3.8 156/1.8=95, 2.2/170=90...(22) 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 3 assignments used, quality = 0.97: H GLN 59 + HB3 PRO 58 OK 96 96 100 100 2.9-4.0 4.0=100 H ALA 116 + HB3 PRO 58 OK 30 100 30 100 4.4-5.8 2.9/2138=74, 3.0/8252=72...(15) H GLN 101 - HB3 PRO 58 far 0 100 0 - 8.2-11.0 Violated in 0 structures by 0.00 A. Peak 2177 from c13no.peaks (8.43, 2.27, 27.95 ppm; 4.57 A): 0 out of 4 assignments used, quality = 0.00: H ARG 44 - HG2 PRO 40 far 0 100 0 - 6.0-7.8 H GLU 54 - HG2 PRO 58 far 0 96 0 - 9.0-10.4 H GLU 53 - HG2 PRO 58 far 0 79 0 - 9.3-9.8 H ALA 55 - HG2 PRO 58 far 0 64 0 - 9.4-10.4 Violated in 20 structures by 1.78 A. Peak 2178 from c13no.peaks (8.50, 2.27, 27.95 ppm; 4.30 A): 1 out of 3 assignments used, quality = 0.98: H GLN 59 + HG2 PRO 58 OK 98 98 100 100 2.3-3.7 832/2.3=80, 2166/1.8=77...(8) H ALA 116 - HG2 PRO 58 far 0 97 0 - 5.6-6.6 H GLN 101 - HG2 PRO 58 far 0 99 0 - 9.1-10.6 Violated in 0 structures by 0.00 A. Peak 2179 from c13no.peaks (6.55, 2.27, 27.95 ppm; 5.41 A): 1 out of 1 assignment used, quality = 0.96: QE TYR 52 + HG2 PRO 58 OK 96 96 100 100 4.4-5.0 232/2.3=97, 48/2.3=97...(9) Violated in 3 structures by 0.03 A. Peak 2180 from c13no.peaks (6.56, 4.09, 50.28 ppm; 5.42 A): 1 out of 1 assignment used, quality = 0.92: QE TYR 52 + HD2 PRO 58 OK 92 92 100 100 3.4-3.8 232/3.0=89, 2160/1.8=87...(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 3 assignments used, quality = 0.78: H GLN 59 + HD2 PRO 58 OK 78 78 100 100 3.8-3.9 832=78, 836/2.3=74...(8) H ALA 116 - HD2 PRO 58 far 0 99 0 - 7.7-8.4 H GLN 101 - HD2 PRO 58 far 0 92 0 - 8.9-10.1 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 3 assignments used, quality = 0.94: HA GLU 53 + HA GLU 54 OK 84 87 100 97 4.3-4.4 721/2.9=83, 3.4/2085=50...(7) HA ALA 55 + HA GLU 54 OK 61 63 100 97 4.6-4.8 2117=56, 3.6/813=53...(8) HA THR 56 - HA GLU 54 far 0 100 0 - 6.2-6.6 Violated in 0 structures by 0.00 A. Peak 2183 from c13no.peaks (6.54, 3.83, 59.07 ppm; 3.74 A): 1 out of 1 assignment used, quality = 0.99: QE TYR 52 + HA GLU 54 OK 99 100 100 99 1.8-3.2 49=80, 2190/101=51...(10) Violated in 0 structures by 0.00 A. Peak 2184 from c13no.peaks (6.82, 3.83, 59.07 ppm; 4.61 A): 1 out of 1 assignment used, quality = 0.99: QD TYR 52 + HA GLU 54 OK 99 100 100 100 3.8-4.5 2.2/2183=90, 63/813=46...(9) Violated in 1 structures by 0.01 A. Peak 2185 from c13no.peaks (7.62, 3.83, 59.07 ppm; 4.95 A): 1 out of 3 assignments used, quality = 1.00: H GLY 57 + HA GLU 54 OK 100 100 100 100 3.2-3.6 825/3.4=65, 826/4.5=64...(10) H LEU 122 - HA GLU 54 far 0 63 0 - 8.6-10.7 HE21 GLN 59 - HA GLU 54 far 0 100 0 - 8.9-10.2 Violated in 0 structures by 0.00 A. Peak 2186 from c13no.peaks (7.71, 3.83, 59.07 ppm; 4.93 A): 1 out of 1 assignment used, quality = 0.99: H THR 56 + HA GLU 54 OK 99 99 100 100 3.9-4.3 813=99, 154/3.6=75...(8) 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 2.9=100 H ALA 55 + HA GLU 54 OK 63 63 100 100 3.4-3.4 3.6=100 H GLU 53 - HA GLU 54 far 0 83 0 - 5.0-5.3 Violated in 0 structures by 0.00 A. Peak 2188 from c13no.peaks (3.83, 2.26, 37.01 ppm; 3.19 A): 1 out of 9 assignments used, quality = 1.00: HA GLU 54 + QG GLU 54 OK 100 100 100 100 2.4-3.3 101=100, 2.9/1344=37...(7) HD2 PRO 97 - QG GLU 54 far 14 95 15 - 2.6-7.2 HA2 GLY 110 - HG3 GLU 114 far 0 94 0 - 4.2-6.8 HD3 PRO 98 - QG GLU 54 far 0 100 0 - 5.4-9.9 HD3 PRO 58 - QG GLU 54 far 0 90 0 - 6.1-8.5 HD3 PRO 112 - HG3 GLU 114 far 0 69 0 - 6.3-8.5 HA GLU 81 - HG3 GLU 114 far 0 99 0 - 6.8-12.5 HD2 PRO 126 - QG GLU 54 far 0 98 0 - 8.0-14.7 QA GLY 128 - QG GLU 54 far 0 99 0 - 8.2-16.6 Violated in 2 structures by 0.01 A. Peak 2189 from c13no.peaks (2.02, 2.26, 37.01 ppm; 2.41 A): 1 out of 10 assignments used, quality = 1.00: QB GLU 54 + QG GLU 54 OK 100 100 100 100 2.0-2.1 2.1=100 HB2 GLU 113 - HG3 GLU 114 poor 6 98 28 21 2.9-8.1 4.2/3864=14, 4.0/3866=8 HB3 PRO 97 - QG GLU 54 far 2 96 3 - 3.2-8.0 QB GLU 99 - QG GLU 54 far 0 76 0 - 5.5-8.0 HB2 GLU 81 - HG3 GLU 114 far 0 97 0 - 5.7-12.6 QB GLN 82 - HG3 GLU 114 far 0 71 0 - 7.5-15.2 HB3 GLU 60 - QG GLU 54 far 0 87 0 - 7.9-10.7 HG LEU 93 - HG3 GLU 114 far 0 66 0 - 8.1-12.7 HB2 ARG 103 - QG GLU 54 far 0 65 0 - 9.1-13.1 HB2 ARG 103 - HG3 GLU 114 far 0 64 0 - 9.2-15.2 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 1 assignment used, quality = 0.57: QE TYR 52 + QG GLU 54 OK 57 100 63 91 3.6-5.2 2183/101=59, 2193/2.1=44...(7) Violated in 19 structures by 0.74 A. Peak 2191 from c13no.peaks (6.83, 2.26, 37.01 ppm; 4.38 A): 0 out of 1 assignment used, quality = 0.00: QD TYR 52 - QG GLU 54 poor 18 90 20 - 4.4-6.3 Violated in 20 structures by 1.37 A. Peak 2192 from c13no.peaks (8.43, 2.26, 37.01 ppm; 3.69 A): 2 out of 3 assignments used, quality = 0.97: H GLU 54 + QG GLU 54 OK 92 96 100 96 1.8-4.0 1344=79, 2.9/101=66...(5) H ALA 55 + QG GLU 54 OK 69 71 100 97 2.3-4.0 809=65, 3.6/101=56...(7) H GLU 53 - QG GLU 54 far 0 76 0 - 5.5-7.1 Violated in 0 structures by 0.00 A. Peak 2193 from c13no.peaks (6.55, 2.02, 30.20 ppm; 4.99 A): 1 out of 1 assignment used, quality = 0.99: QE TYR 52 + QB GLU 54 OK 99 99 100 100 3.6-4.8 2190/2.1=92, 2183/2.5=92...(6) Violated in 0 structures by 0.00 A. Peak 2194 from c13no.peaks (8.43, 2.02, 30.20 ppm; 3.73 A): 2 out of 3 assignments used, quality = 0.99: H GLU 54 + QB GLU 54 OK 96 96 100 100 2.2-2.7 3.3=100 H ALA 55 + QB GLU 54 OK 68 71 100 96 2.6-3.7 4.0=78, 809/2.1=50...(5) H GLU 53 - QB GLU 54 far 0 76 0 - 5.8-6.3 Violated in 0 structures by 0.00 A. Peak 2195 from c13no.peaks (0.29, 3.96, 60.16 ppm; 4.69 A): 1 out of 3 assignments used, quality = 0.97: QD2 LEU 62 + HA GLN 59 OK 97 100 98 100 3.8-5.4 2.1/2196=88...(15) HB3 ARG 44 - HA ARG 46 far 0 57 0 - 7.1-8.5 QD1 LEU 73 - HA ARG 46 far 0 54 0 - 9.8-13.8 Violated in 19 structures by 0.45 A. Peak 2196 from c13no.peaks (0.49, 3.96, 60.16 ppm; 4.02 A): 1 out of 1 assignment used, quality = 0.99: QD1 LEU 62 + HA GLN 59 OK 99 99 100 100 1.8-3.3 8308/2.9=61, 2.1/2195=56...(18) Violated in 0 structures by 0.00 A. Peak 2197 from c13no.peaks (1.28, 3.96, 60.16 ppm; 3.95 A): 1 out of 3 assignments used, quality = 0.59: QB ALA 116 + HA GLN 59 OK 59 60 100 99 2.3-3.6 2205/2203=49...(11) QG2 THR 56 - HA GLN 59 far 0 99 0 - 6.1-6.9 HG3 GLN 91 - HA ARG 46 far 0 58 0 - 7.0-10.4 Violated in 0 structures by 0.00 A. Peak 2198 from c13no.peaks (1.76, 3.96, 60.16 ppm; 3.84 A): 2 out of 6 assignments used, quality = 0.97: HB2 LEU 62 + HA GLN 59 OK 96 99 98 100 2.3-4.0 883/877=57, 3.1/2196=53...(13) HB2 LEU 45 + HA ARG 46 OK 33 57 60 96 3.9-5.4 665/2.9=66, ~667=38...(9) QB ARG 48 - HA ARG 46 far 3 37 8 - 4.6-5.7 QD LYS 80 - HA GLN 59 far 0 87 0 - 8.6-16.0 HG3 ARG 103 - HA ARG 346 far 0 47 0 - 8.8-55.5 HG3 ARG 123 - HA GLN 59 far 0 99 0 - 9.7-11.6 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 4 assignments used, quality = 0.57: QD ARG 46 + HA ARG 46 OK 57 57 100 100 3.1-3.8 4.4=100 HB2 PHE 50 - HA ARG 46 far 4 53 8 - 5.0-7.2 HB2 PHE 47 - HA ARG 46 far 0 36 0 - 5.8-6.4 QD ARG 124 - HA GLN 59 far 0 63 0 - 9.3-16.1 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 3 assignments used, quality = 1.00: HG3 GLN 59 + QB GLN 59 OK 100 100 100 100 2.1-2.3 2.5=100 HG2 GLU 113 - QB GLN 59 far 0 83 0 - 6.8-9.8 HG2 GLU 81 - QB GLN 59 far 0 63 0 - 9.4-17.8 Violated in 0 structures by 0.00 A. Peak 2201 from c13no.peaks (2.11, 2.50, 34.10 ppm; 2.88 A): 1 out of 5 assignments used, quality = 1.00: QB GLN 59 + HG2 GLN 59 OK 100 100 100 100 2.1-2.4 2.5=100 HB2 GLU 60 - HG2 GLN 59 far 0 92 0 - 5.6-7.4 HB2 PRO 112 - HG2 GLN 59 far 0 95 0 - 6.4-9.8 QB GLU 114 - HG2 GLN 59 far 0 100 0 - 8.6-11.5 HB2 LEU 118 - HG2 GLN 59 far 0 97 0 - 9.7-12.2 Violated in 0 structures by 0.00 A. Peak 2202 from c13no.peaks (2.11, 2.45, 34.10 ppm; 2.77 A): 1 out of 4 assignments used, quality = 1.00: QB GLN 59 + HG3 GLN 59 OK 100 100 100 100 2.1-2.3 2.5=100 HB2 GLU 60 - HG3 GLN 59 far 0 92 0 - 5.7-7.5 HB2 PRO 112 - HG3 GLN 59 far 0 95 0 - 7.8-10.4 QB GLU 114 - HG3 GLN 59 far 0 100 0 - 9.8-11.8 Violated in 0 structures by 0.00 A. Peak 2203 from c13no.peaks (3.96, 2.45, 34.10 ppm; 3.42 A): 1 out of 3 assignments used, quality = 0.99: HA GLN 59 + HG3 GLN 59 OK 99 100 100 100 3.4-3.9 1316=86, 2204/1.8=67...(11) QA GLY 121 - HG3 GLN 59 far 0 90 0 - 8.1-10.3 HA PRO 112 - HG3 GLN 59 far 0 85 0 - 9.1-11.2 Violated in 18 structures by 0.23 A. Peak 2204 from c13no.peaks (3.96, 2.50, 34.10 ppm; 3.56 A): 1 out of 5 assignments used, quality = 0.97: HA GLN 59 + HG2 GLN 59 OK 97 97 100 100 2.1-3.8 129=87, 2203/1.8=76...(10) HA PRO 112 - HG2 GLN 59 far 0 93 0 - 7.4-10.7 QA GLY 121 - HG2 GLN 59 far 0 97 0 - 7.8-10.0 HA ALA 115 - HG2 GLN 59 far 0 60 0 - 9.0-11.2 HB3 SER 111 - HG2 GLN 59 far 0 63 0 - 9.1-14.5 Violated in 9 structures by 0.11 A. Peak 2205 from c13no.peaks (1.27, 2.45, 34.10 ppm; 4.01 A): 1 out of 2 assignments used, quality = 0.74: QB ALA 116 + HG3 GLN 59 OK 74 85 88 100 3.7-5.3 2206/1.8=74, 8137/2.5=71...(8) QG2 THR 56 - HG3 GLN 59 far 0 89 0 - 6.2-8.0 Violated in 10 structures by 0.29 A. Peak 2206 from c13no.peaks (1.27, 2.50, 34.10 ppm; 4.09 A): 1 out of 2 assignments used, quality = 0.85: QB ALA 116 + HG2 GLN 59 OK 85 85 100 100 2.6-4.5 2205/1.8=78, 8137/2.5=72...(7) QG2 THR 56 - HG2 GLN 59 far 0 89 0 - 6.0-8.3 Violated in 12 structures by 0.10 A. Peak 2207 from c13no.peaks (0.51, 2.45, 34.10 ppm; 4.65 A): 1 out of 1 assignment used, quality = 0.35: QD1 LEU 62 + HG3 GLN 59 OK 35 68 53 99 4.3-6.1 2208/1.8=75, 852/3.5=53...(7) Violated in 19 structures by 0.79 A. Peak 2208 from c13no.peaks (0.51, 2.50, 34.10 ppm; 4.82 A): 1 out of 1 assignment used, quality = 0.58: QD1 LEU 62 + HG2 GLN 59 OK 58 68 85 100 3.9-5.9 2207/1.8=83, 852/3.5=57...(8) Violated in 16 structures by 0.43 A. Peak 2209 from c13no.peaks (8.49, 3.96, 60.16 ppm; 3.76 A): 1 out of 3 assignments used, quality = 1.00: H GLN 59 + HA GLN 59 OK 100 100 100 100 2.7-2.8 2.9=100 H ALA 116 - HA GLN 59 far 0 96 0 - 5.4-7.1 H LEU 68 - HA ARG 46 far 0 43 0 - 8.8-10.9 Violated in 0 structures by 0.00 A. Peak 2210 from c13no.peaks (8.57, 3.96, 60.16 ppm; 4.04 A): 1 out of 2 assignments used, quality = 0.99: H GLU 60 + HA GLN 59 OK 99 99 100 100 3.6-3.6 3.6=100 H CYS 69 - HA ARG 46 far 0 47 0 - 8.7-10.4 Violated in 0 structures by 0.00 A. Peak 2211 from c13no.peaks (8.50, 2.11, 27.41 ppm; 3.41 A): 1 out of 2 assignments used, quality = 0.97: H GLN 59 + QB GLN 59 OK 97 97 100 100 2.2-2.8 3.3=100 H ALA 116 - QB GLN 59 far 0 99 0 - 6.8-8.3 Violated in 0 structures by 0.00 A. Peak 2212 from c13no.peaks (8.58, 2.11, 27.41 ppm; 3.51 A): 1 out of 1 assignment used, quality = 0.94: H GLU 60 + QB GLN 59 OK 94 100 100 94 2.1-2.4 4.0=65, 2220/2.5=35...(7) Violated in 0 structures by 0.00 A. Peak 2213 from c13no.peaks (7.78, 2.11, 27.41 ppm; 5.02 A): 1 out of 3 assignments used, quality = 0.98: H ALA 61 + QB GLN 59 OK 98 98 100 100 4.4-4.7 174/2212=85, 178/897=69...(7) H ALA 117 - QB GLN 59 far 0 83 0 - 6.7-8.4 H ARG 123 - QB GLN 59 far 0 73 0 - 10.0-11.0 Violated in 0 structures by 0.00 A. Peak 2214 from c13no.peaks (8.12, 2.11, 27.41 ppm; 5.01 A): 1 out of 2 assignments used, quality = 1.00: H LEU 62 + QB GLN 59 OK 100 100 100 100 4.6-5.1 877/2.5=94, 176/897=79...(9) H GLN 64 - QB GLN 59 far 0 100 0 - 6.6-7.1 Violated in 2 structures by 0.01 A. Peak 2215 from c13no.peaks (8.12, 3.96, 60.16 ppm; 4.05 A): 1 out of 3 assignments used, quality = 1.00: H LEU 62 + HA GLN 59 OK 100 100 100 100 3.3-3.9 877=97, 175/3.6=52...(12) H LEU 45 - HA ARG 46 far 0 55 0 - 5.1-5.4 H GLN 64 - HA GLN 59 far 0 97 0 - 6.4-6.8 Violated in 0 structures by 0.00 A. Peak 2216 from c13no.peaks (7.74, 3.96, 60.16 ppm; 4.50 A): 1 out of 4 assignments used, quality = 0.90: H ALA 63 + HA GLN 59 OK 90 90 100 99 3.8-4.1 897/2.5=70, 176/877=69...(7) H ALA 117 - HA GLN 59 far 0 90 0 - 5.9-7.7 H HIS 51 - HA ARG 46 far 0 43 0 - 6.7-9.2 H THR 56 - HA GLN 59 far 0 63 0 - 9.6-10.2 Violated in 0 structures by 0.00 A. Peak 2217 from c13no.peaks (6.90, 2.45, 34.10 ppm; 4.59 A): 1 out of 3 assignments used, quality = 0.98: HE22 GLN 59 + HG3 GLN 59 OK 98 98 100 100 3.2-4.1 3.5=100 HZ PHE 92 - HG3 GLN 59 far 0 95 0 - 6.9-9.1 QD PHE 92 - HG3 GLN 59 far 0 95 0 - 7.7-10.1 Violated in 0 structures by 0.00 A. Peak 2218 from c13no.peaks (7.63, 2.45, 34.10 ppm; 3.99 A): 1 out of 4 assignments used, quality = 0.95: HE21 GLN 59 + HG3 GLN 59 OK 95 95 100 100 2.2-4.1 3.5=100 H GLY 57 - HG3 GLN 59 far 0 92 0 - 6.9-9.6 HE21 GLN 64 - HG3 GLN 59 far 0 81 0 - 8.7-10.2 H LEU 122 - HG3 GLN 59 far 0 93 0 - 9.2-12.1 Violated in 1 structures by 0.00 A. Peak 2219 from c13no.peaks (8.51, 2.45, 34.10 ppm; 3.72 A): 1 out of 2 assignments used, quality = 0.78: H GLN 59 + HG3 GLN 59 OK 78 78 100 100 1.8-4.1 2223/1.8=71, 2.9/2203=63...(11) H ALA 116 - HG3 GLN 59 far 0 99 0 - 7.3-9.1 Violated in 2 structures by 0.04 A. Peak 2220 from c13no.peaks (8.60, 2.45, 34.10 ppm; 4.14 A): 1 out of 1 assignment used, quality = 0.84: H GLU 60 + HG3 GLN 59 OK 84 87 100 97 3.5-4.8 3.6/2203=64, 2212/2.5=58...(5) Violated in 11 structures by 0.25 A. Peak 2221 from c13no.peaks (6.90, 2.50, 34.10 ppm; 4.48 A): 1 out of 3 assignments used, quality = 0.98: HE22 GLN 59 + HG2 GLN 59 OK 98 98 100 100 2.1-3.8 3.5=100 HZ PHE 92 - HG2 GLN 59 far 0 95 0 - 6.8-8.9 QD PHE 92 - HG2 GLN 59 far 0 95 0 - 7.8-9.5 Violated in 0 structures by 0.00 A. Peak 2222 from c13no.peaks (7.63, 2.50, 34.10 ppm; 3.96 A): 1 out of 4 assignments used, quality = 0.95: HE21 GLN 59 + HG2 GLN 59 OK 95 95 100 100 2.1-3.5 3.5=100 H GLY 57 - HG2 GLN 59 far 0 92 0 - 6.7-9.5 HE21 GLN 64 - HG2 GLN 59 far 0 81 0 - 8.6-10.2 H LEU 122 - HG2 GLN 59 far 0 93 0 - 8.8-11.6 Violated in 0 structures by 0.00 A. Peak 2223 from c13no.peaks (8.52, 2.50, 34.10 ppm; 3.80 A): 1 out of 2 assignments used, quality = 0.63: H GLN 59 + HG2 GLN 59 OK 63 63 100 100 1.6-3.5 2219/1.8=75, 2.9/2204=62...(11) H ALA 116 - HG2 GLN 59 far 0 96 0 - 5.6-8.2 Violated in 0 structures by 0.00 A. Peak 2224 from c13no.peaks (8.60, 2.50, 34.10 ppm; 4.31 A): 1 out of 2 assignments used, quality = 0.71: H GLU 60 + HG2 GLN 59 OK 71 73 100 97 3.5-4.8 3.6/2204=66, 5.0=64...(5) H LEU 65 - HG2 GLN 59 far 0 68 0 - 9.7-11.8 Violated in 11 structures by 0.18 A. Peak 2225 from c13no.peaks (1.56, 4.22, 59.32 ppm; 3.27 A): 1 out of 4 assignments used, quality = 0.81: QB ALA 63 + HA GLU 60 OK 81 97 100 83 2.0-2.6 900/389=50, 2234/3.0=36...(5) QB ALA 63 - HA GLU 67 far 0 86 0 - 6.0-6.8 QG ARG 74 - HA GLU 67 far 0 54 0 - 6.8-8.8 Violated in 0 structures by 0.00 A. Peak 2226 from c13no.peaks (4.23, 2.35, 36.69 ppm; 3.43 A): 2 out of 6 assignments used, quality = 0.98: HA GLU 60 + HG3 GLU 60 OK 97 98 100 99 2.7-3.7 135/1.8=68, 1324=59...(14) HA THR 56 + HG3 GLU 60 OK 25 81 33 95 3.0-4.8 3.2/2229=44, 3.0/2105=36...(14) HA2 GLY 57 - HG3 GLU 60 far 2 73 3 - 2.9-6.6 HA GLU 53 - QG GLU 99 far 0 90 0 - 6.5-11.1 HA GLU 53 - HG3 GLU 60 far 0 100 0 - 8.1-9.3 HA2 GLY 57 - QG GLU 99 far 0 60 0 - 8.3-11.9 Violated in 3 structures by 0.00 A. Peak 2227 from c13no.peaks (4.23, 2.41, 36.69 ppm; 3.38 A): 2 out of 4 assignments used, quality = 1.00: HA GLU 60 + HG2 GLU 60 OK 100 100 100 100 2.4-3.9 135=91, 3.0/138=63...(13) HA THR 56 + HG2 GLU 60 OK 35 65 55 96 2.5-5.8 3.2/2231=42, 3.0/2104=39...(15) HA2 GLY 57 - HG2 GLU 60 far 2 87 3 - 3.9-7.2 HA GLU 53 - HG2 GLU 60 far 0 99 0 - 7.8-10.3 Violated in 1 structures by 0.01 A. Peak 2228 from c13no.peaks (4.23, 2.00, 29.34 ppm; 3.24 A): 1 out of 5 assignments used, quality = 1.00: HA GLU 60 + HB3 GLU 60 OK 100 100 100 100 2.3-3.0 3.0=100 HA THR 56 - HB3 GLU 60 far 11 65 18 - 2.5-5.2 HA2 GLY 57 - HB3 GLU 60 far 7 87 8 - 3.6-7.3 HA GLU 53 - HB3 GLU 60 far 0 99 0 - 8.5-10.4 HA GLU 67 - HB2 GLU 81 far 0 88 0 - 9.1-15.1 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 3 assignments used, quality = 0.97: QG2 THR 56 + HG3 GLU 60 OK 97 97 100 100 1.9-3.3 1765=79, 2231/1.8=73...(17) HB3 LEU 62 - HG3 GLU 60 far 0 81 0 - 7.3-9.1 QG2 THR 56 - QG GLU 99 far 0 85 0 - 7.9-11.5 Violated in 1 structures by 0.01 A. Peak 2230 from c13no.peaks (1.58, 2.35, 36.69 ppm; 3.68 A): 1 out of 3 assignments used, quality = 0.87: HG12 ILE 100 + QG GLU 99 OK 87 90 100 97 2.0-3.8 237/243=46, ~2725=45...(11) HB3 LEU 122 - QG GLU 99 far 6 83 8 - 3.0-6.9 QG ARG 66 - HG3 GLU 60 far 0 97 0 - 8.1-10.4 Violated in 8 structures by 0.05 A. Peak 2231 from c13no.peaks (1.29, 2.41, 36.69 ppm; 3.88 A): 1 out of 2 assignments used, quality = 0.97: QG2 THR 56 + HG2 GLU 60 OK 97 97 100 100 1.9-3.7 1765/1.8=77, 2.1/2104=62...(15) HB3 LEU 62 - HG2 GLU 60 far 0 81 0 - 7.3-10.0 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 - 7.8-11.4 Violated in 20 structures by 5.61 A. Peak 2233 from c13no.peaks (1.29, 2.00, 29.34 ppm; 3.86 A): 1 out of 4 assignments used, quality = 0.97: QG2 THR 56 + HB3 GLU 60 OK 97 97 100 100 2.6-3.7 2236/1.8=74, 1767=59...(17) HB3 LEU 62 - HB2 GLU 81 far 0 75 0 - 6.5-13.5 HB3 LEU 62 - HB3 GLU 60 far 0 81 0 - 6.9-8.8 Violated in 0 structures by 0.00 A. Peak 2234 from c13no.peaks (1.57, 2.00, 29.34 ppm; 3.65 A): 1 out of 6 assignments used, quality = 0.28: QB ALA 63 + HB3 GLU 60 OK 28 68 50 82 3.9-5.0 2225/3.0=50, 863/862=34...(5) QG ARG 66 - HB2 GLU 81 far 0 85 0 - 5.9-11.8 QG ARG 74 - HB2 GLU 81 far 0 92 0 - 7.8-14.3 QG ARG 66 - HB3 GLU 60 far 0 90 0 - 8.5-10.4 QB ALA 63 - HB2 GLU 81 far 0 63 0 - 9.0-14.1 Violated in 20 structures by 0.84 A. Peak 2235 from c13no.peaks (1.57, 2.12, 29.34 ppm; 3.63 A): 1 out of 9 assignments used, quality = 0.81: QG ARG 66 + QB GLU 67 OK 81 86 100 94 2.9-3.3 4.0/951=51, 2456/2.5=43...(10) QB ALA 63 - QB GLU 67 poor 15 64 95 25 3.9-4.5 4.8/2466=19, ~214=5, 3.5/2347=3 QB ALA 63 - HB2 GLU 60 far 2 68 3 - 4.3-5.1 QB ALA 63 - HB3 GLN 64 far 0 31 0 - 4.7-5.2 QG ARG 66 - HB3 GLN 64 far 0 45 0 - 5.5-7.0 QG ARG 74 - QB GLU 67 far 0 93 0 - 7.8-9.7 QG ARG 66 - HB2 GLU 60 far 0 90 0 - 8.8-10.4 HG12 ILE 100 - HB2 GLU 60 far 0 100 0 - 9.9-14.5 Violated in 1 structures by 0.00 A. Peak 2236 from c13no.peaks (1.29, 2.12, 29.34 ppm; 3.88 A): 1 out of 9 assignments used, quality = 0.97: QG2 THR 56 + HB2 GLU 60 OK 97 97 100 100 1.9-4.4 2233/1.8=75, 2231/138=61...(19) QG2 THR 56 - HB3 GLN 64 far 0 52 0 - 5.8-7.4 HG3 GLN 91 - HB3 GLN 64 far 0 48 0 - 6.4-10.4 HB3 LEU 62 - HB2 GLU 60 far 0 81 0 - 6.6-8.5 HB3 LEU 62 - QB GLU 67 far 0 76 0 - 7.0-8.3 HB3 LEU 62 - HB3 GLN 64 far 0 39 0 - 7.1-8.7 QG2 THR 56 - QB GLU 67 far 0 94 0 - 7.6-9.4 HG3 GLN 91 - QB GLU 67 far 0 89 0 - 8.6-10.6 Violated in 1 structures by 0.03 A. Peak 2237 from c13no.peaks (6.87, 2.35, 36.69 ppm; 4.71 A): 1 out of 3 assignments used, quality = 0.95: HE22 GLN 64 + HG3 GLU 60 OK 95 100 95 100 1.9-5.8 1.7/914=91, 923=81...(9) HZ PHE 92 - QG GLU 99 far 0 60 0 - 8.0-9.8 HZ PHE 92 - HG3 GLU 60 far 0 73 0 - 8.6-11.5 Violated in 2 structures by 0.17 A. Peak 2238 from c13no.peaks (7.65, 2.35, 36.69 ppm; 4.19 A): 1 out of 2 assignments used, quality = 0.95: HE21 GLN 64 + HG3 GLU 60 OK 95 100 95 100 1.9-4.7 914=93, 2242/1.8=80...(9) H LEU 122 - QG GLU 99 far 0 86 0 - 5.7-8.6 Violated in 2 structures by 0.21 A. Peak 2239 from c13no.peaks (8.58, 2.35, 36.69 ppm; 4.06 A): 1 out of 2 assignments used, quality = 1.00: H GLU 60 + HG3 GLU 60 OK 100 100 100 100 1.7-4.5 2245/1.8=77, 862/3.0=76...(14) H GLN 105 - QG GLU 99 far 0 89 0 - 8.3-9.2 Violated in 17 structures by 0.32 A. Peak 2240 from c13no.peaks (7.82, 2.35, 36.69 ppm; 4.12 A): 0 out of 2 assignments used, quality = 0.00: H ARG 123 - QG GLU 99 far 2 75 3 - 4.8-7.8 H LEU 118 - QG GLU 99 far 0 83 0 - 9.8-11.8 Violated in 20 structures by 2.55 A. Peak 2241 from c13no.peaks (8.10, 2.35, 36.69 ppm; 5.03 A): 3 out of 3 assignments used, quality = 0.95: H LEU 62 + HG3 GLU 60 OK 81 87 98 96 5.0-5.7 171/2239=64, 2244/1.8=53...(7) H ALA 102 + QG GLU 99 OK 57 69 100 82 4.9-5.5 2033/3.4=71, 458/243=27 H GLN 64 + HG3 GLU 60 OK 42 65 83 77 4.8-7.1 388/2237=41, 188/914=38...(5) Violated in 0 structures by 0.00 A. Peak 2242 from c13no.peaks (7.65, 2.41, 36.69 ppm; 4.05 A): 1 out of 1 assignment used, quality = 0.95: HE21 GLN 64 + HG2 GLU 60 OK 95 100 95 100 1.8-4.1 914/1.8=86, ~923=57...(9) Violated in 5 structures by 0.22 A. Peak 2243 from c13no.peaks (7.82, 2.41, 36.69 ppm; 3.90 A): 0 out of 0 assignments used, quality = 0.00: Peak 2244 from c13no.peaks (8.10, 2.41, 36.69 ppm; 5.17 A): 1 out of 2 assignments used, quality = 0.38: H LEU 62 + HG2 GLU 60 OK 38 87 48 92 5.4-6.8 171/2245=67, 2241/1.8=38...(6) H GLN 64 - HG2 GLU 60 poor 18 65 45 61 4.3-7.3 6.7/2242=39, 2241/1.8=19...(4) Violated in 20 structures by 1.08 A. Peak 2245 from c13no.peaks (8.59, 2.41, 36.69 ppm; 3.98 A): 1 out of 1 assignment used, quality = 0.97: H GLU 60 + HG2 GLU 60 OK 97 97 100 100 3.2-4.6 860/1.8=84, 2250/138=75...(14) Violated in 18 structures by 0.48 A. Peak 2246 from c13no.peaks (8.58, 4.22, 59.32 ppm; 3.58 A): 1 out of 2 assignments used, quality = 1.00: H GLU 60 + HA GLU 60 OK 100 100 100 100 2.7-2.9 3.0=100 H CYS 69 - HA GLU 67 poor 18 89 28 73 4.1-5.1 959/3.6=48, 198/196=29 Violated in 0 structures by 0.00 A. Peak 2247 from c13no.peaks (8.13, 4.22, 59.32 ppm; 4.20 A): 2 out of 4 assignments used, quality = 1.00: H LEU 62 + HA GLU 60 OK 97 99 100 98 4.2-4.6 177/3.6=70, 176/389=68...(7) H GLN 64 + HA GLU 60 OK 91 100 98 93 3.9-5.0 911/2225=76, 180/389=68...(4) H GLN 64 - HA GLU 67 far 0 91 0 - 6.9-7.3 H LEU 62 - HA GLU 67 far 0 88 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 2248 from c13no.peaks (7.77, 4.22, 59.32 ppm; 3.78 A): 1 out of 1 assignment used, quality = 0.85: H ALA 61 + HA GLU 60 OK 85 85 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 2249 from c13no.peaks (7.81, 2.12, 29.34 ppm; 3.79 A): 1 out of 3 assignments used, quality = 0.71: H ALA 61 + HB2 GLU 60 OK 71 71 100 100 2.4-4.0 2252/1.8=80, 891=71...(11) H ALA 61 - HB3 GLN 64 far 0 33 0 - 6.5-7.8 H ALA 61 - QB GLU 67 far 0 66 0 - 8.8-9.5 Violated in 1 structures by 0.01 A. Peak 2250 from c13no.peaks (8.60, 2.12, 29.34 ppm; 3.21 A): 1 out of 5 assignments used, quality = 0.88: H GLU 60 + HB2 GLU 60 OK 88 89 100 99 2.2-2.9 862/1.8=64, 4.0=50...(15) H CYS 69 - QB GLU 67 far 0 96 0 - 4.5-5.4 H CYS 69 - HB3 GLN 64 far 0 54 0 - 6.5-7.6 H GLU 60 - HB3 GLN 64 far 0 44 0 - 8.7-9.5 H GLU 60 - QB GLU 67 far 0 84 0 - 9.5-10.2 Violated in 0 structures by 0.00 A. Peak 2251 from c13no.peaks (8.59, 2.00, 29.34 ppm; 3.43 A): 1 out of 1 assignment used, quality = 0.97: H GLU 60 + HB3 GLU 60 OK 97 97 100 100 2.2-3.4 862=94, 2250/1.8=76...(15) Violated in 1 structures by 0.00 A. Peak 2252 from c13no.peaks (7.81, 2.00, 29.34 ppm; 3.58 A): 1 out of 2 assignments used, quality = 0.69: H ALA 61 + HB3 GLU 60 OK 69 71 100 98 2.6-4.1 2249/1.8=67, 4.4=55...(9) H GLU 114 - HB2 GLU 81 far 0 86 0 - 5.0-9.7 Violated in 19 structures by 0.28 A. Peak 2253 from c13no.peaks (8.32, 2.12, 29.34 ppm; 4.28 A): 0 out of 5 assignments used, quality = 0.00: H GLN 71 - QB GLU 67 far 2 91 3 - 5.2-6.1 H TYR 52 - HB3 GLN 64 far 0 34 0 - 8.1-10.5 H ARG 74 - QB GLU 67 far 0 53 0 - 8.4-9.5 H TYR 52 - HB2 GLU 60 far 0 73 0 - 8.8-11.6 H GLN 71 - HB3 GLN 64 far 0 50 0 - 9.1-10.2 Violated in 20 structures by 1.34 A. Peak 2255 from c13no.peaks (8.13, 4.32, 55.69 ppm; 3.75 A): 2 out of 7 assignments used, quality = 1.00: H LEU 62 + HA ALA 61 OK 99 99 100 100 3.5-3.6 3.6=100 H GLN 64 + HA ALA 61 OK 90 100 100 90 3.7-4.1 908/2349=46, 909/2330=45...(6) HE1 HIS 51 - HA GLN 407 far 1 52 3 - 2.3-64.1 HE1 HIS 51 - HA ARG 408 far 0 36 0 - 6.8-68.6 HE1 HIS 51 - HA ALA 61 far 0 57 0 - 8.3-12.5 H LEU 93 - HA ARG 108 far 0 73 0 - 9.0-11.2 H LEU 93 - HA ALA 61 far 0 99 0 - 9.3-11.2 Violated in 0 structures by 0.00 A. Peak 2256 from c13no.peaks (8.59, 4.32, 55.69 ppm; 4.54 A): 1 out of 4 assignments used, quality = 0.97: H GLU 60 + HA ALA 61 OK 97 97 100 100 5.2-5.4 172/3.0=85, 1671/2.1=84...(5) H GLN 105 - HA ARG 108 far 0 69 0 - 5.7-7.5 H GLN 105 - HA GLN 107 far 0 91 0 - 6.5-7.2 H CYS 69 - HA ALA 61 far 0 100 0 - 9.9-11.0 Violated in 20 structures by 0.76 A. Peak 2258 from c13no.peaks (7.30, 4.32, 55.69 ppm; 4.03 A): 1 out of 3 assignments used, quality = 0.96: QE PHE 50 + HA ALA 61 OK 96 96 100 100 2.3-3.2 71=96, 266/2.1=83...(6) QE PHE 50 - HA GLN 407 far 0 90 0 - 8.1-40.7 QE PHE 50 - HA ARG 408 far 0 67 0 - 8.9-44.3 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 - 7.4-9.0 H GLU 67 - HA ALA 61 far 0 97 0 - 7.5-8.6 Violated in 20 structures by 3.70 A. Peak 2260 from c13no.peaks (0.48, 0.29, 24.07 ppm; 2.82 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 62 + QD2 LEU 62 OK 100 100 100 100 1.9-2.1 2.1=100 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 4 assignments used, quality = 0.93: QD1 LEU 65 + QD2 LEU 62 OK 90 90 100 100 1.8-3.7 2361=74, 2.1/2374=61...(26) QD2 LEU 93 + QD2 LEU 62 OK 25 63 53 75 3.6-6.3 164/166=44, 767/1173=29...(6) HG LEU 73 - QD2 LEU 62 far 0 78 0 - 9.8-12.2 Violated in 1 structures by 0.01 A. Peak 2262 from c13no.peaks (0.91, 0.29, 24.07 ppm; 3.19 A): 1 out of 9 assignments used, quality = 1.00: QG1 VAL 88 + QD2 LEU 62 OK 100 100 100 100 1.7-3.0 8196=99, 2270/2.1=48...(24) QD1 LEU 93 - QD2 LEU 62 far 0 68 0 - 5.1-7.1 QD1 LEU 118 - QD2 LEU 62 far 0 76 0 - 5.6-7.1 HB3 LEU 96 - QD2 LEU 62 far 0 97 0 - 5.8-8.8 QD2 LEU 118 - QD2 LEU 62 far 0 99 0 - 6.2-7.8 QG2 ILE 100 - QD2 LEU 62 far 0 98 0 - 6.5-9.0 QD1 ILE 100 - QD2 LEU 62 far 0 60 0 - 6.8-9.4 QD2 LEU 86 - QD2 LEU 62 far 0 85 0 - 7.7-9.3 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 4 assignments used, quality = 1.00: HG LEU 62 + QD2 LEU 62 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 115 + QD2 LEU 62 OK 87 97 95 95 2.6-4.1 1678=31, 1687/147=30...(16) HB3 LEU 93 - QD2 LEU 62 far 0 71 0 - 5.7-7.9 Violated in 0 structures by 0.00 A. Peak 2264 from c13no.peaks (1.29, 0.29, 24.07 ppm; 3.18 A): 1 out of 4 assignments used, quality = 0.78: HB3 LEU 62 + QD2 LEU 62 OK 78 78 100 100 2.0-3.2 3.1=100 HG3 GLN 91 - QD2 LEU 62 far 0 95 0 - 4.7-7.7 QG2 THR 56 - QD2 LEU 62 far 0 98 0 - 6.1-7.5 Violated in 0 structures by 0.00 A. Peak 2265 from c13no.peaks (1.90, 0.29, 24.07 ppm; 3.47 A): 2 out of 7 assignments used, quality = 0.97: HB3 PRO 112 + QD2 LEU 62 OK 95 95 100 100 1.7-2.1 1.8/8210=71, 3.0/8213=54...(27) QB ALA 61 + QD2 LEU 62 OK 50 100 50 100 3.2-5.2 8145/8215=51, 882/888=48...(14) HB3 GLU 113 - QD2 LEU 62 far 0 76 0 - 4.7-6.9 HB3 PRO 109 - QD2 LEU 62 far 0 98 0 - 5.4-6.9 HG LEU 96 - QD2 LEU 62 far 0 81 0 - 5.5-8.1 HB2 LYS 80 - QD2 LEU 62 far 0 78 0 - 6.6-10.9 HB3 ARG 103 - QD2 LEU 62 far 0 81 0 - 9.8-12.0 Violated in 0 structures by 0.00 A. Peak 2266 from c13no.peaks (2.10, 0.29, 24.07 ppm; 3.58 A): 1 out of 12 assignments used, quality = 1.00: HB2 PRO 112 + QD2 LEU 62 OK 100 100 100 100 1.5-2.4 3752=73, 3792/2.1=57...(26) HB3 PRO 58 - QD2 LEU 62 far 4 71 5 - 4.4-5.8 QB GLN 59 - QD2 LEU 62 far 0 97 0 - 5.0-6.7 QB GLU 85 - QD2 LEU 62 far 0 76 0 - 5.3-7.5 HG2 PRO 109 - QD2 LEU 62 far 0 99 0 - 5.4-7.3 QB GLU 114 - QD2 LEU 62 far 0 93 0 - 5.9-7.0 QB GLU 67 - QD2 LEU 62 far 0 78 0 - 6.2-7.7 HB2 GLU 60 - QD2 LEU 62 far 0 68 0 - 7.3-8.9 QB GLN 105 - QD2 LEU 62 far 0 100 0 - 7.4-11.0 HB2 LEU 118 - QD2 LEU 62 far 0 81 0 - 7.5-9.7 QB PRO 75 - QD2 LEU 62 far 0 97 0 - 8.2-11.6 HG3 PRO 97 - QD2 LEU 62 far 0 100 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 2267 from c13no.peaks (2.49, 0.29, 24.07 ppm; 4.69 A): 0 out of 5 assignments used, quality = 0.00: HG2 GLU 113 - QD2 LEU 62 poor 15 60 25 - 2.9-6.9 HG3 GLN 64 - QD2 LEU 62 far 0 96 0 - 6.1-8.9 HG2 GLN 59 - QD2 LEU 62 far 0 99 0 - 6.2-8.2 QB GLU 90 - QD2 LEU 62 far 0 76 0 - 6.2-7.8 HB3 CYS 69 - QD2 LEU 62 far 0 93 0 - 7.5-8.8 Violated in 18 structures by 0.63 A. Peak 2268 from c13no.peaks (3.08, 0.29, 24.07 ppm; 3.90 A): 3 out of 4 assignments used, quality = 0.93: HB2 PHE 92 + QD2 LEU 62 OK 73 73 100 100 1.9-3.6 1.8/8212=72, 2.5/147=69...(19) HB3 PHE 92 + QD2 LEU 62 OK 65 65 100 100 1.7-4.1 2.5/147=69, 1.8/3238=48...(17) HD2 ARG 66 + QD2 LEU 62 OK 27 97 40 70 2.3-6.2 940/948=31, 3.2/8209=29...(6) HE2 LYS 80 - QD2 LEU 62 far 0 100 0 - 8.9-14.1 Violated in 0 structures by 0.00 A. Peak 2269 from c13no.peaks (0.29, 0.48, 25.37 ppm; 2.82 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 62 + QD1 LEU 62 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 LEU 73 - QD1 LEU 62 far 0 98 0 - 8.3-11.7 Violated in 0 structures by 0.00 A. Peak 2270 from c13no.peaks (0.90, 0.48, 25.37 ppm; 3.83 A): 1 out of 7 assignments used, quality = 0.90: QG1 VAL 88 + QD1 LEU 62 OK 90 100 90 100 3.1-5.0 8196/2.1=88, 2288/2.1=51...(14) QD1 LEU 118 - QD1 LEU 62 far 0 63 0 - 5.1-6.9 QD2 LEU 118 - QD1 LEU 62 far 0 97 0 - 5.3-7.0 HB3 LEU 96 - QD1 LEU 62 far 0 90 0 - 5.7-10.1 QG2 ILE 100 - QD1 LEU 62 far 0 100 0 - 5.8-8.8 QD1 ILE 100 - QD1 LEU 62 far 0 73 0 - 5.8-9.7 QD2 LEU 86 - QD1 LEU 62 far 0 93 0 - 8.6-10.9 Violated in 19 structures by 0.52 A. Peak 2271 from c13no.peaks (1.29, 0.48, 25.37 ppm; 3.23 A): 1 out of 3 assignments used, quality = 0.78: HB3 LEU 62 + QD1 LEU 62 OK 78 78 100 100 2.0-2.7 3.1=100 QG2 THR 56 - QD1 LEU 62 far 0 98 0 - 5.1-7.3 HG3 GLN 91 - QD1 LEU 62 far 0 95 0 - 6.5-10.3 Violated in 0 structures by 0.00 A. Peak 2272 from c13no.peaks (1.39, 0.48, 25.37 ppm; 3.35 A): 2 out of 3 assignments used, quality = 1.00: HG LEU 62 + QD1 LEU 62 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 115 + QD1 LEU 62 OK 90 97 98 96 2.4-4.1 1678/2.1=40, 2.9/8310=37...(14) HB3 LEU 93 - QD1 LEU 62 far 0 71 0 - 6.8-8.9 Violated in 0 structures by 0.00 A. Peak 2273 from c13no.peaks (1.76, 0.48, 25.37 ppm; 3.52 A): 1 out of 7 assignments used, quality = 0.96: HB2 LEU 62 + QD1 LEU 62 OK 96 96 100 100 1.9-2.5 3.1=100 HG3 PRO 109 - QD1 LEU 62 far 0 90 0 - 5.5-7.8 QB LEU 84 - QD1 LEU 62 far 0 98 0 - 6.0-8.5 QD LYS 80 - QD1 LEU 62 far 0 76 0 - 6.1-12.5 HG3 ARG 123 - QD1 LEU 62 far 0 96 0 - 7.8-11.3 HB3 GLU 53 - QD1 LEU 62 far 0 68 0 - 9.5-12.7 QE MET 83 - QD1 LEU 62 far 0 98 0 - 9.8-12.4 Violated in 0 structures by 0.00 A. Peak 2274 from c13no.peaks (1.90, 0.48, 25.37 ppm; 3.65 A): 2 out of 7 assignments used, quality = 0.99: HB3 PRO 112 + QD1 LEU 62 OK 95 95 100 100 3.1-4.3 3791=60, 1.8/3792=54...(24) QB ALA 61 + QD1 LEU 62 OK 75 100 78 97 2.4-5.3 882/889=50, 1595/2.1=49...(10) HB3 GLU 113 - QD1 LEU 62 far 4 76 5 - 4.2-5.9 HG LEU 96 - QD1 LEU 62 far 0 81 0 - 5.3-7.9 HB3 PRO 109 - QD1 LEU 62 far 0 98 0 - 5.5-6.7 HB2 LYS 80 - QD1 LEU 62 far 0 78 0 - 6.8-12.2 HB3 ARG 103 - QD1 LEU 62 far 0 81 0 - 8.7-12.2 Violated in 1 structures by 0.02 A. Peak 2275 from c13no.peaks (2.10, 0.48, 25.37 ppm; 3.65 A): 3 out of 12 assignments used, quality = 1.00: HB2 PRO 112 + QD1 LEU 62 OK 100 100 100 100 1.8-3.6 8210/2.1=71, 3792=63...(25) HB3 PRO 58 + QD1 LEU 62 OK 58 71 95 87 2.1-4.1 8257/1619=43...(9) QB GLN 59 + QD1 LEU 62 OK 34 97 35 100 3.5-4.9 2.5/2196=54...(17) HG2 PRO 109 - QD1 LEU 62 far 0 99 0 - 5.6-7.8 QB GLU 114 - QD1 LEU 62 far 0 93 0 - 5.7-6.4 HB2 GLU 60 - QD1 LEU 62 far 0 68 0 - 5.9-8.0 HB2 LEU 118 - QD1 LEU 62 far 0 81 0 - 6.0-8.3 QB GLU 85 - QD1 LEU 62 far 0 76 0 - 6.6-8.8 QB GLU 67 - QD1 LEU 62 far 0 78 0 - 7.0-8.9 QB GLN 105 - QD1 LEU 62 far 0 100 0 - 7.5-11.3 QB PRO 75 - QD1 LEU 62 far 0 97 0 - 8.1-12.9 HG3 PRO 97 - QD1 LEU 62 far 0 100 0 - 8.8-12.2 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 5 assignments used, quality = 0.60: HG2 GLN 59 + QD1 LEU 62 OK 47 87 55 99 3.9-5.9 3.8/2196=58, 835/8308=53...(8) HG2 GLU 113 + QD1 LEU 62 OK 23 85 28 99 2.7-6.4 1.8/3835=65, 3832=57...(7) HG3 GLN 64 - QD1 LEU 62 far 0 100 0 - 6.6-9.2 QB GLU 90 - QD1 LEU 62 far 0 95 0 - 8.0-9.5 HB3 CYS 69 - QD1 LEU 62 far 0 73 0 - 9.7-11.3 Violated in 13 structures by 0.38 A. Peak 2277 from c13no.peaks (3.08, 0.48, 25.37 ppm; 5.09 A): 2 out of 3 assignments used, quality = 0.93: HB2 PHE 92 + QD1 LEU 62 OK 85 85 100 100 3.5-5.3 ~8212=74, 3238/2.1=69...(15) HD2 ARG 66 + QD1 LEU 62 OK 52 99 73 72 3.5-7.1 6.2/2306=36, ~8209=28...(5) HE2 LYS 80 - QD1 LEU 62 far 0 100 0 - 8.4-15.4 Violated in 0 structures by 0.00 A. Peak 2278 from c13no.peaks (0.29, 1.39, 26.98 ppm; 3.52 A): 1 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 QD1 LEU 73 - HG LEU 62 far 0 98 0 - 8.6-13.5 Violated in 0 structures by 0.00 A. Peak 2279 from c13no.peaks (0.48, 1.39, 26.98 ppm; 4.26 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 62 + HG LEU 62 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 2280 from c13no.peaks (0.76, 1.39, 26.98 ppm; 4.76 A): 1 out of 4 assignments used, quality = 0.97: QD1 LEU 65 + HG LEU 62 OK 97 97 100 100 2.6-4.4 2361/2.1=90, 2368/3.7=68...(14) QD2 LEU 89 - HG LEU 62 poor 15 65 23 - 4.7-8.0 QD1 LEU 87 - HG LEU 62 far 0 71 0 - 7.5-11.8 QD1 LEU 84 - HG LEU 62 far 0 71 0 - 7.9-11.8 Violated in 0 structures by 0.00 A. Peak 2281 from c13no.peaks (1.76, 1.39, 26.98 ppm; 3.74 A): 1 out of 6 assignments used, quality = 0.99: HB2 LEU 62 + HG LEU 62 OK 99 99 100 100 2.3-3.0 3.0=100 QB LEU 84 - HG LEU 62 far 0 100 0 - 6.3-10.1 HG LEU 89 - HG LEU 62 far 0 60 0 - 7.3-10.6 HG3 PRO 109 - HG LEU 62 far 0 96 0 - 8.2-10.6 QD LYS 80 - HG LEU 62 far 0 85 0 - 8.3-15.8 HG3 ARG 123 - HG LEU 62 far 0 99 0 - 9.8-14.8 Violated in 0 structures by 0.00 A. Peak 2282 from c13no.peaks (1.89, 1.39, 26.98 ppm; 4.48 A): 2 out of 6 assignments used, quality = 0.97: QB ALA 61 + HG LEU 62 OK 87 99 88 100 3.1-5.8 882/884=81, 1596/2.1=73...(11) HB3 PRO 112 + HG LEU 62 OK 76 78 98 100 3.0-4.8 ~8210=67, ~2266=65...(26) QB ARG 66 - HG LEU 62 far 7 71 10 - 3.0-7.5 HG LEU 96 - HG LEU 62 far 0 96 0 - 6.0-9.6 HB3 PRO 109 - HG LEU 62 far 0 100 0 - 7.2-9.8 HB2 LYS 80 - HG LEU 62 far 0 95 0 - 8.2-15.2 Violated in 1 structures by 0.01 A. Peak 2283 from c13no.peaks (1.31, 1.39, 26.98 ppm; 3.35 A): 1 out of 2 assignments used, quality = 1.00: HB3 LEU 62 + HG LEU 62 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 LEU 89 - HG LEU 62 far 0 87 0 - 6.2-9.2 Violated in 0 structures by 0.00 A. Peak 2284 from c13no.peaks (0.29, 1.31, 42.19 ppm; 3.87 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 62 + HB3 LEU 62 OK 100 100 100 100 2.0-3.2 3.1=100 QD1 LEU 73 - HB3 LEU 62 far 0 98 0 - 9.4-12.0 Violated in 0 structures by 0.00 A. Peak 2285 from c13no.peaks (1.75, 1.31, 42.19 ppm; 3.17 A): 1 out of 5 assignments used, quality = 1.00: HB2 LEU 62 + HB3 LEU 62 OK 100 100 100 100 1.8-1.8 1.8=100 QD LYS 80 - HB3 LEU 62 far 0 98 0 - 6.3-13.4 QB LEU 84 - HB3 LEU 62 far 0 100 0 - 6.7-8.5 HG LEU 89 - HB3 LEU 62 far 0 85 0 - 7.0-10.6 HG3 PRO 109 - HB3 LEU 62 far 0 100 0 - 8.5-11.4 Violated in 0 structures by 0.00 A. Peak 2286 from c13no.peaks (1.31, 1.75, 42.19 ppm; 3.11 A): 1 out of 2 assignments used, quality = 1.00: HB3 LEU 62 + HB2 LEU 62 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 89 - HB2 LEU 62 far 0 87 0 - 7.6-10.7 Violated in 0 structures by 0.00 A. Peak 2287 from c13no.peaks (1.31, 3.78, 58.45 ppm; 3.63 A): 1 out of 2 assignments used, quality = 1.00: HB3 LEU 62 + HA LEU 62 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 LEU 89 - HA LEU 62 far 0 87 0 - 7.3-9.8 Violated in 0 structures by 0.00 A. Peak 2288 from c13no.peaks (0.91, 1.39, 26.98 ppm; 4.63 A): 1 out of 8 assignments used, quality = 0.97: QG1 VAL 88 + HG LEU 62 OK 97 100 98 100 2.3-5.4 8196/2.1=98, 2270/2.1=89...(10) HB3 LEU 96 - HG LEU 62 far 0 97 0 - 6.4-12.4 QD1 LEU 93 - HG LEU 62 far 0 68 0 - 6.6-9.4 QG2 ILE 100 - HG LEU 62 far 0 98 0 - 7.3-11.6 QD1 LEU 118 - HG LEU 62 far 0 76 0 - 7.3-9.9 QD2 LEU 118 - HG LEU 62 far 0 99 0 - 7.4-10.2 QD1 ILE 100 - HG LEU 62 far 0 60 0 - 7.8-12.2 QD2 LEU 86 - HG LEU 62 far 0 85 0 - 9.4-13.2 Violated in 17 structures by 0.29 A. Peak 2289 from c13no.peaks (3.97, 0.29, 24.07 ppm; 3.55 A): 2 out of 7 assignments used, quality = 0.99: HA PRO 112 + QD2 LEU 62 OK 96 96 100 100 1.7-2.7 2.3/8210=66, 3746=53...(27) HA PHE 92 + QD2 LEU 62 OK 68 71 98 98 3.4-4.2 3.0/8212=46, 3.7/147=42...(13) HA GLN 59 - QD2 LEU 62 far 2 96 3 - 3.8-5.4 HB3 SER 111 - QD2 LEU 62 far 0 68 0 - 5.6-7.2 HA GLN 91 - QD2 LEU 62 far 0 100 0 - 6.3-7.3 HA GLN 105 - QD2 LEU 62 far 0 99 0 - 7.9-11.5 HA GLN 82 - QD2 LEU 62 far 0 92 0 - 8.5-11.7 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 8 assignments used, quality = 1.00: HA PRO 112 + QD1 LEU 62 OK 96 96 100 100 2.5-3.8 2.3/3791=48, 3746/2.1=47...(23) HA GLN 59 + QD1 LEU 62 OK 95 96 100 100 1.8-3.3 2196=66, 2.9/8308=48...(18) HA PHE 92 - QD1 LEU 62 far 0 71 0 - 4.5-6.4 HB3 SER 111 - QD1 LEU 62 far 0 68 0 - 6.2-7.7 HA GLN 105 - QD1 LEU 62 far 0 99 0 - 7.9-11.6 QA GLY 121 - QD1 LEU 62 far 0 98 0 - 8.1-9.8 HA GLN 91 - QD1 LEU 62 far 0 100 0 - 8.2-9.8 HA GLN 82 - QD1 LEU 62 far 0 92 0 - 8.8-13.3 Violated in 0 structures by 0.00 A. Peak 2291 from c13no.peaks (3.97, 1.39, 26.98 ppm; 4.48 A): 3 out of 5 assignments used, quality = 1.00: HA PRO 112 + HG LEU 62 OK 93 96 98 100 2.7-4.9 3746/2.1=74, 3745/2.1=71...(19) HA GLN 59 + HG LEU 62 OK 91 96 95 100 2.7-5.2 2196/2.1=80, 877/884=76...(14) HA PHE 92 + HG LEU 62 OK 51 71 73 99 4.0-6.6 3.7/2298=45, ~8212=44...(13) HB3 SER 111 - HG LEU 62 far 0 68 0 - 7.1-10.5 HA GLN 91 - HG LEU 62 far 0 100 0 - 8.2-10.6 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 3.5-3.5 3.6=100 H GLU 90 - HA LEU 62 far 0 100 0 - 8.1-10.0 H HIS 51 - HA LEU 62 far 0 87 0 - 8.4-9.9 H ALA 117 - HA LEU 62 far 0 89 0 - 9.1-10.0 H THR 56 - HA LEU 62 far 0 65 0 - 10.0-11.3 Violated in 0 structures by 0.00 A. Peak 2293 from c13no.peaks (8.65, 3.78, 58.45 ppm; 4.22 A): 2 out of 3 assignments used, quality = 0.94: H LEU 65 + HA LEU 62 OK 85 85 100 100 3.0-3.4 203=78, 2400/2368=54...(10) H ARG 66 + HA LEU 62 OK 61 63 100 98 3.0-4.3 4.6/203=42, 5.0/2368=41...(14) HE ARG 44 - HA LEU 45 far 2 71 3 - 4.3-8.4 Violated in 0 structures by 0.00 A. Peak 2294 from c13no.peaks (8.14, 3.78, 58.45 ppm; 3.51 A): 3 out of 4 assignments used, quality = 0.98: H LEU 62 + HA LEU 62 OK 85 85 100 100 2.8-2.9 2.9=100 H GLN 64 + HA LEU 62 OK 76 97 93 84 3.7-4.2 180/3.6=49, 201/203=39...(8) H LEU 45 + HA LEU 45 OK 45 45 100 100 2.8-2.9 3.0=100 H LEU 93 - HA LEU 62 far 0 100 0 - 6.6-8.7 Violated in 0 structures by 0.00 A. Peak 2295 from c13no.peaks (8.52, 1.75, 42.19 ppm; 5.22 A): 2 out of 4 assignments used, quality = 0.88: H ALA 116 + HB2 LEU 62 OK 66 97 68 100 4.8-6.4 978/3.1=77, 977/3.1=72...(10) H GLN 59 + HB2 LEU 62 OK 65 68 95 100 4.5-5.0 838=68, 2.9/2198=66...(11) H LEU 89 - HB2 LEU 62 far 0 99 0 - 7.2-10.0 H LEU 68 - HB2 LEU 62 far 0 100 0 - 9.0-10.1 Violated in 0 structures by 0.00 A. Peak 2296 from c13no.peaks (7.75, 1.31, 42.19 ppm; 4.27 A): 1 out of 4 assignments used, quality = 0.80: H ALA 63 + HB3 LEU 62 OK 80 81 100 100 2.7-3.8 901=79, 899/1.8=76...(7) H ALA 117 - HB3 LEU 62 far 0 97 0 - 7.0-8.5 H GLU 90 - HB3 LEU 62 far 0 100 0 - 8.6-10.6 H GLY 94 - HB3 LEU 62 far 0 68 0 - 8.7-11.8 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 4 assignments used, quality = 0.00: H GLN 59 - HB3 LEU 62 far 9 68 13 - 4.5-6.6 H ALA 116 - HB3 LEU 62 far 2 97 3 - 4.8-6.6 H LEU 89 - HB3 LEU 62 far 0 99 0 - 6.4-8.6 H LEU 68 - HB3 LEU 62 far 0 100 0 - 8.3-9.2 Violated in 20 structures by 0.77 A. Peak 2298 from c13no.peaks (6.93, 1.39, 26.98 ppm; 5.24 A): 1 out of 3 assignments used, quality = 0.97: QD PHE 92 + HG LEU 62 OK 97 97 100 100 1.9-4.5 147/2.1=96, 186/884=77...(22) HE22 GLN 59 - HG LEU 62 poor 19 93 20 - 4.9-7.3 H LEU 96 - HG LEU 62 far 0 99 0 - 7.4-11.5 Violated in 0 structures by 0.00 A. Peak 2299 from c13no.peaks (7.75, 1.39, 26.98 ppm; 4.90 A): 1 out of 5 assignments used, quality = 0.81: H ALA 63 + HG LEU 62 OK 81 81 100 100 2.3-4.8 2311/2.1=86, 176/884=79...(8) H ALA 117 - HG LEU 62 far 2 97 3 - 5.8-8.4 H GLU 90 - HG LEU 62 far 0 100 0 - 7.9-10.7 H GLY 94 - HG LEU 62 far 0 68 0 - 8.1-10.5 H HIS 51 - HG LEU 62 far 0 73 0 - 9.6-12.5 Violated in 0 structures by 0.00 A. Peak 2300 from c13no.peaks (8.14, 1.39, 26.98 ppm; 3.77 A): 1 out of 3 assignments used, quality = 0.85: H LEU 62 + HG LEU 62 OK 85 85 100 100 2.6-4.5 884=85, 2313/2.1=69...(17) H GLN 64 - HG LEU 62 far 0 97 0 - 4.7-6.3 H LEU 93 - HG LEU 62 far 0 100 0 - 5.9-8.8 Violated in 1 structures by 0.04 A. Peak 2301 from c13no.peaks (6.92, 0.48, 25.37 ppm; 4.44 A): 3 out of 6 assignments used, quality = 1.00: QD PHE 92 + QD1 LEU 62 OK 100 100 100 100 2.3-3.7 147/2.1=88, 2.2/8307=81...(23) HE22 GLN 59 + QD1 LEU 62 OK 100 100 100 100 3.0-4.6 857=80, 856/8301=71...(12) HZ PHE 92 + QD1 LEU 62 OK 73 73 100 100 2.5-4.8 2.2/8307=81, ~166=55...(12) H LEU 96 - QD1 LEU 62 far 0 85 0 - 7.1-9.9 HE22 GLN 107 - QD1 LEU 62 far 0 90 0 - 7.9-10.9 H PHE 50 - QD1 LEU 62 far 0 81 0 - 9.4-11.5 Violated in 0 structures by 0.00 A. Peak 2302 from c13no.peaks (7.03, 0.48, 25.37 ppm; 4.95 A): 1 out of 3 assignments used, quality = 0.83: QE PHE 92 + QD1 LEU 62 OK 83 83 100 100 1.9-3.4 2309/2.1=88...(22) QD PHE 50 - QD1 LEU 62 far 2 100 3 - 5.8-8.3 HD2 HIS 51 - QD1 LEU 62 far 0 99 0 - 9.7-12.6 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 4 assignments used, quality = 1.00: H ALA 117 + QD1 LEU 62 OK 99 100 100 100 4.2-5.1 1294/1619=86, 1299=73...(8) H ALA 63 + QD1 LEU 62 OK 65 65 100 100 3.4-4.7 2311/2.1=78, 2296/3.1=67...(9) H GLU 90 - QD1 LEU 62 far 0 99 0 - 7.2-8.8 H GLY 94 - QD1 LEU 62 far 0 83 0 - 7.8-9.3 Violated in 0 structures by 0.00 A. Peak 2304 from c13no.peaks (8.13, 0.48, 25.37 ppm; 4.22 A): 1 out of 3 assignments used, quality = 0.95: H LEU 62 + QD1 LEU 62 OK 95 95 100 100 2.1-4.3 889=93, 884/2.1=88...(18) H GLN 64 - QD1 LEU 62 far 0 100 0 - 5.4-6.5 H LEU 93 - QD1 LEU 62 far 0 100 0 - 5.7-7.2 Violated in 1 structures by 0.00 A. Peak 2305 from c13no.peaks (8.52, 0.48, 25.37 ppm; 4.22 A): 2 out of 5 assignments used, quality = 0.99: H ALA 116 + QD1 LEU 62 OK 97 97 100 100 2.4-3.5 2.9/1619=81, 978=80...(20) H GLN 59 + QD1 LEU 62 OK 66 68 98 100 3.3-5.1 2.9/2196=65, 840/1619=41...(19) H LEU 89 - QD1 LEU 62 far 0 99 0 - 5.8-7.5 H GLN 101 - QD1 LEU 62 far 0 85 0 - 8.5-11.6 H LEU 68 - QD1 LEU 62 far 0 100 0 - 8.6-9.8 Violated in 0 structures by 0.00 A. Peak 2306 from c13no.peaks (8.65, 0.48, 25.37 ppm; 5.40 A): 1 out of 2 assignments used, quality = 0.39: H ARG 66 + QD1 LEU 62 OK 39 63 68 92 4.9-6.5 2767/2270=59, 948/2.1=54...(5) H LEU 65 - QD1 LEU 62 far 13 85 15 - 5.3-6.5 Violated in 19 structures by 0.76 A. Peak 2307 from c13no.peaks (8.95, 0.48, 25.37 ppm; 4.85 A): 1 out of 3 assignments used, quality = 0.87: H GLU 113 + QD1 LEU 62 OK 87 87 100 100 3.1-4.7 1274=87, 3.0/3837=80...(16) H GLY 110 - QD1 LEU 62 far 0 63 0 - 7.2-9.0 H VAL 88 - QD1 LEU 62 far 0 95 0 - 7.2-9.0 Violated in 0 structures by 0.00 A. Peak 2308 from c13no.peaks (6.92, 0.29, 24.07 ppm; 3.79 A): 2 out of 6 assignments used, quality = 1.00: QD PHE 92 + QD2 LEU 62 OK 100 100 100 100 1.8-2.9 147=100, 2.2/166=66...(28) HZ PHE 92 + QD2 LEU 62 OK 51 73 70 99 3.9-5.3 2.2/166=66, 3.8/147=47...(15) HE22 GLN 59 - QD2 LEU 62 far 0 100 0 - 5.4-6.8 H LEU 96 - QD2 LEU 62 far 0 85 0 - 6.6-8.0 H PHE 50 - QD2 LEU 62 far 0 81 0 - 8.3-9.6 HE22 GLN 107 - QD2 LEU 62 far 0 90 0 - 8.6-12.5 Violated in 1 structures by 0.00 A. Peak 2309 from c13no.peaks (7.03, 0.29, 24.07 ppm; 4.26 A): 1 out of 3 assignments used, quality = 0.93: QE PHE 92 + QD2 LEU 62 OK 93 93 100 100 2.7-4.2 166=93, 2.2/147=82...(25) QD PHE 50 - QD2 LEU 62 far 2 97 3 - 5.0-6.7 HD2 HIS 51 - QD2 LEU 62 far 0 100 0 - 9.8-11.2 Violated in 1 structures by 0.01 A. Peak 2310 from c13no.peaks (7.37, 0.29, 24.07 ppm; 5.32 A): 1 out of 3 assignments used, quality = 0.97: QE PHE 47 + QD2 LEU 62 OK 97 100 98 100 4.8-6.0 319/2374=84...(11) H GLU 67 - QD2 LEU 62 far 8 78 10 - 5.6-6.9 HZ2 TRP 72 - QD2 LEU 62 far 0 100 0 - 9.9-12.7 Violated in 16 structures by 0.15 A. Peak 2311 from c13no.peaks (7.75, 0.29, 24.07 ppm; 4.37 A): 1 out of 5 assignments used, quality = 0.81: H ALA 63 + QD2 LEU 62 OK 81 81 100 100 3.5-4.9 904=76, 3.6/779=74...(11) H GLU 90 - QD2 LEU 62 far 5 100 5 - 5.1-7.1 H ALA 117 - QD2 LEU 62 far 0 97 0 - 5.9-6.6 H GLY 94 - QD2 LEU 62 far 0 68 0 - 6.6-7.2 H HIS 51 - QD2 LEU 62 far 0 73 0 - 8.2-9.8 Violated in 19 structures by 0.43 A. Peak 2312 from c13no.peaks (7.93, 0.29, 24.07 ppm; 5.15 A): 2 out of 3 assignments used, quality = 0.99: H GLN 91 + QD2 LEU 62 OK 94 99 95 100 4.8-6.3 1159/8196=84...(8) H ALA 115 + QD2 LEU 62 OK 81 81 100 100 4.3-5.2 2.9/1678=81, 1288/2.1=68...(10) H VAL 119 - QD2 LEU 62 far 0 76 0 - 6.7-7.7 Violated in 0 structures by 0.00 A. Peak 2313 from c13no.peaks (8.14, 0.29, 24.07 ppm; 3.76 A): 1 out of 3 assignments used, quality = 0.85: H LEU 62 + QD2 LEU 62 OK 85 85 100 100 3.0-4.2 888=85, 884/2.1=70...(21) H LEU 93 - QD2 LEU 62 far 17 100 18 - 4.4-6.0 H GLN 64 - QD2 LEU 62 far 0 97 0 - 5.0-6.1 Violated in 17 structures by 0.27 A. Peak 2314 from c13no.peaks (8.52, 0.29, 24.07 ppm; 4.33 A): 2 out of 5 assignments used, quality = 1.00: H ALA 116 + QD2 LEU 62 OK 97 97 100 100 3.9-4.5 2.9/8208=79, 977=73...(17) H LEU 89 + QD2 LEU 62 OK 86 99 88 100 3.7-5.7 3.0/8214=79, 4.1/8196=66...(10) H GLN 59 - QD2 LEU 62 far 0 68 0 - 5.9-6.7 H LEU 68 - QD2 LEU 62 far 0 100 0 - 7.3-8.0 H GLN 101 - QD2 LEU 62 far 0 85 0 - 9.1-10.7 Violated in 1 structures by 0.00 A. Peak 2315 from c13no.peaks (8.64, 0.29, 24.07 ppm; 4.60 A): 1 out of 2 assignments used, quality = 0.94: H LEU 65 + QD2 LEU 62 OK 94 95 100 100 4.3-5.2 938=70, 203/779=64...(9) HE ARG 44 - QD2 LEU 62 far 0 98 0 - 9.7-15.6 Violated in 18 structures by 0.23 A. Peak 2316 from c13no.peaks (8.94, 0.29, 24.07 ppm; 4.73 A): 1 out of 3 assignments used, quality = 0.96: H GLU 113 + QD2 LEU 62 OK 96 96 100 100 3.5-4.6 1275=87, 1274/2.1=73...(18) H VAL 88 - QD2 LEU 62 far 15 85 18 - 5.4-6.6 H GLY 110 - QD2 LEU 62 far 0 78 0 - 6.4-8.7 Violated in 0 structures by 0.00 A. Peak 2317 from c13no.peaks (9.16, 0.29, 24.07 ppm; 4.60 A): 1 out of 1 assignment used, quality = 0.96: H PHE 92 + QD2 LEU 62 OK 96 98 98 100 3.2-4.6 1172=82, 2401/2361=61...(18) Violated in 1 structures by 0.07 A. Peak 2318 from c13no.peaks (7.73, 4.10, 55.75 ppm; 3.53 A): 1 out of 2 assignments used, quality = 1.00: H ALA 63 + HA ALA 63 OK 100 100 100 100 2.7-2.8 3.0=100 H ALA 117 - HA ALA 63 far 0 65 0 - 9.5-12.2 Violated in 0 structures by 0.00 A. Peak 2319 from c13no.peaks (8.67, 4.10, 55.75 ppm; 4.23 A): 1 out of 1 assignment used, quality = 0.98: H ARG 66 + HA ALA 63 OK 98 98 100 100 3.9-4.4 213=98, 208/3.6=52...(7) Violated in 13 structures by 0.05 A. Peak 2320 from c13no.peaks (8.11, 4.10, 55.75 ppm; 3.93 A): 1 out of 2 assignments used, quality = 0.78: H GLN 64 + HA ALA 63 OK 78 78 100 100 3.4-3.5 3.6=100 H LEU 62 - HA ALA 63 far 0 95 0 - 5.0-5.1 Violated in 0 structures by 0.00 A. Peak 2321 from c13no.peaks (2.75, 1.55, 18.36 ppm; 3.90 A): 2 out of 3 assignments used, quality = 0.89: HG2 GLN 64 + QB ALA 63 OK 84 85 100 98 3.2-3.8 2326=66, 2339/1697=56...(7) HB3 ASP 120 + QB ALA 117 OK 36 36 100 98 3.7-4.7 3899/2.1=74, ~3900=51...(7) HB3 ASP 120 - QB ALA 63 far 0 68 0 - 9.0-11.5 Violated in 0 structures by 0.00 A. Peak 2322 from c13no.peaks (2.72, 2.14, 29.07 ppm; 3.40 A): 2 out of 12 assignments used, quality = 1.00: HG2 GLN 64 + HB3 GLN 64 OK 100 100 100 100 2.4-3.0 3.0=100 HG2 GLN 71 + QB GLN 71 OK 74 74 100 100 2.1-2.5 2.5=100 QB PRO 40 - QB GLN 71 lone 3 83 43 9 1.8-6.8 1629/1628=8, 1535=2 HG2 GLN 71 - QB GLU 67 far 1 53 3 - 4.0-5.9 HG2 GLN 64 - QB GLU 67 far 0 68 0 - 4.3-5.9 HG2 GLN 64 - HB2 GLU 60 far 0 56 0 - 4.9-6.3 HA ARG 44 - QB GLN 71 far 0 87 0 - 5.1-7.8 HG2 GLN 71 - HB3 GLN 64 far 0 87 0 - 7.6-9.6 HA ARG 44 - QB GLU 67 far 0 64 0 - 8.4-11.0 QB PRO 40 - QB GLU 67 far 0 61 0 - 8.6-12.3 HB3 ASP 120 - HB2 GLU 60 far 0 55 0 - 9.0-11.2 HA ARG 44 - HB3 GLN 64 far 0 98 0 - 9.5-12.1 Violated in 0 structures by 0.00 A. Peak 2323 from c13no.peaks (2.14, 2.28, 29.07 ppm; 2.84 A): 1 out of 6 assignments used, quality = 1.00: HB3 GLN 64 + HB2 GLN 64 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 68 - HB2 GLN 64 far 0 87 0 - 4.1-6.6 QB GLU 67 - HB2 GLN 64 far 0 76 0 - 4.3-5.3 HB2 GLU 60 - HB2 GLN 64 far 0 85 0 - 6.2-8.5 QG GLU 53 - HB2 GLN 64 far 0 99 0 - 7.1-8.9 QB GLN 71 - HB2 GLN 64 far 0 100 0 - 9.0-11.0 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 2 assignments used, quality = 1.00: HG3 GLN 64 + HB2 GLN 64 OK 100 100 100 100 2.2-2.7 3.0=100 HG3 GLN 71 - HB2 GLN 64 far 0 63 0 - 8.6-10.4 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 2 assignments used, quality = 1.00: HG2 GLN 64 + HG3 GLN 64 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLN 71 - HG3 GLN 64 far 0 76 0 - 9.9-11.8 Violated in 0 structures by 0.00 A. Peak 2326 from c13no.peaks (1.56, 2.73, 34.43 ppm; 4.11 A): 1 out of 2 assignments used, quality = 0.91: QB ALA 63 + HG2 GLN 64 OK 91 92 100 99 3.2-3.8 911/907=69, 2321=55...(7) QG ARG 66 - HG2 GLN 64 far 0 65 0 - 5.4-7.0 Violated in 0 structures by 0.00 A. Peak 2327 from c13no.peaks (1.02, 2.73, 34.43 ppm; 4.58 A): 0 out of 0 assignments used, quality = 0.00: Peak 2328 from c13no.peaks (1.02, 2.28, 29.07 ppm; 4.62 A): 0 out of 1 assignment used, quality = 0.00: QD2 LEU 87 - HB2 GLN 64 far 0 89 0 - 8.7-12.4 Violated in 20 structures by 6.36 A. Peak 2329 from c13no.peaks (4.30, 2.73, 34.43 ppm; 4.55 A): 1 out of 2 assignments used, quality = 0.85: HA ALA 61 + HG2 GLN 64 OK 85 87 98 100 2.4-5.1 2349/1.8=92, 2330/3.0=69...(6) HB THR 56 - HG2 GLN 64 far 5 99 5 - 4.6-8.5 Violated in 1 structures by 0.03 A. Peak 2330 from c13no.peaks (4.30, 2.28, 29.07 ppm; 4.19 A): 1 out of 2 assignments used, quality = 0.91: HA ALA 61 + HB2 GLN 64 OK 91 95 98 99 3.8-5.0 2349/2334=71...(6) HB THR 56 - HB2 GLN 64 far 0 95 0 - 6.4-9.5 Violated in 16 structures by 0.17 A. Peak 2331 from c13no.peaks (4.12, 2.14, 29.07 ppm; 3.12 A): 2 out of 14 assignments used, quality = 1.00: HA GLN 64 + HB3 GLN 64 OK 100 100 100 100 2.3-3.0 3.0=100 HA GLN 64 + QB GLU 67 OK 55 68 100 80 2.0-2.8 2454/2.5=33, 2453/2.5=32...(6) HA ALA 63 - QB GLU 67 far 0 49 0 - 4.2-4.9 HA ARG 74 - QB GLN 71 far 0 84 0 - 6.0-7.2 HA ALA 63 - HB3 GLN 64 far 0 83 0 - 6.0-6.6 HA TYR 52 - HB2 GLU 60 far 0 40 0 - 6.1-9.0 HA PHE 50 - HB3 GLN 64 far 0 83 0 - 6.4-7.3 HA TYR 52 - HB3 GLN 64 far 0 83 0 - 6.8-8.8 HA ALA 63 - HB2 GLU 60 far 0 40 0 - 7.5-8.0 HA GLN 64 - HB2 GLU 60 far 0 56 0 - 7.8-8.9 HA GLN 64 - QB GLN 71 far 0 91 0 - 8.0-9.7 HA ARG 74 - QB GLU 67 far 0 62 0 - 8.1-10.0 HD2 PRO 112 - QB GLU 67 far 0 61 0 - 8.8-11.5 HA PHE 50 - QB GLU 67 far 0 49 0 - 9.3-10.5 Violated in 0 structures by 0.00 A. Peak 2332 from c13no.peaks (4.30, 2.14, 29.07 ppm; 3.83 A): 2 out of 7 assignments used, quality = 0.70: HB THR 56 + HB2 GLU 60 OK 46 49 95 99 2.5-6.3 2104/3.0=48, 2105/3.0=46...(15) HA ALA 61 + HB2 GLU 60 OK 43 49 93 96 3.8-5.5 3.0/891=56, 2.1/1607=40...(9) HA ALA 61 - HB3 GLN 64 far 5 95 5 - 4.0-5.7 HA ALA 55 - HB2 GLU 60 far 0 34 0 - 6.6-9.2 HB THR 56 - HB3 GLN 64 far 0 95 0 - 7.2-10.0 HA ALA 61 - QB GLU 67 far 0 60 0 - 7.4-8.2 HB THR 56 - QB GLU 67 far 0 60 0 - 9.6-12.7 Violated in 14 structures by 0.12 A. Peak 2333 from c13no.peaks (2.48, 2.73, 34.43 ppm; 2.49 A): 1 out of 2 assignments used, quality = 1.00: HG3 GLN 64 + HG2 GLN 64 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLN 59 - HG2 GLN 64 far 0 83 0 - 9.3-10.9 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 2 assignments used, quality = 0.98: HB2 GLN 64 + HG3 GLN 64 OK 98 100 100 98 2.2-2.7 3.0=75, 1.8/2335=65...(10) HG3 GLU 67 - HG3 GLN 64 far 0 60 0 - 6.3-8.4 Violated in 0 structures by 0.00 A. Peak 2335 from c13no.peaks (2.14, 2.48, 34.43 ppm; 2.73 A): 1 out of 5 assignments used, quality = 0.98: HB3 GLN 64 + HG3 GLN 64 OK 98 100 100 99 2.2-2.4 3.0=74, 1.8/2334=64...(12) QB GLU 67 - HG3 GLN 64 far 0 76 0 - 5.0-6.4 HB2 GLU 60 - HG3 GLN 64 far 0 85 0 - 5.5-7.1 QG GLU 53 - HG3 GLN 64 far 0 99 0 - 5.9-7.3 HB2 LEU 68 - HG3 GLN 64 far 0 87 0 - 6.0-8.3 Violated in 0 structures by 0.00 A. Peak 2336 from c13no.peaks (6.88, 2.73, 34.43 ppm; 4.14 A): 1 out of 3 assignments used, quality = 1.00: HE22 GLN 64 + HG2 GLN 64 OK 100 100 100 100 2.2-3.7 3.5=100 H PHE 50 - HG2 GLN 64 far 0 85 0 - 8.9-10.6 HZ PHE 92 - HG2 GLN 64 far 0 90 0 - 9.6-12.6 Violated in 0 structures by 0.00 A. Peak 2337 from c13no.peaks (7.66, 2.73, 34.43 ppm; 3.77 A): 1 out of 1 assignment used, quality = 1.00: HE21 GLN 64 + HG2 GLN 64 OK 100 100 100 100 2.2-3.5 3.5=100 Violated in 0 structures by 0.00 A. Peak 2338 from c13no.peaks (7.35, 2.73, 34.43 ppm; 4.64 A): 0 out of 1 assignment used, quality = 0.00: QE PHE 47 - HG2 GLN 64 far 0 89 0 - 7.3-8.7 Violated in 20 structures by 3.20 A. Peak 2339 from c13no.peaks (8.13, 2.73, 34.43 ppm; 3.46 A): 1 out of 2 assignments used, quality = 1.00: H GLN 64 + HG2 GLN 64 OK 100 100 100 100 1.8-2.7 907=100, 908/1.8=70...(15) H LEU 62 - HG2 GLN 64 far 14 95 15 - 4.2-6.6 Violated in 0 structures by 0.00 A. Peak 2340 from c13no.peaks (8.63, 2.73, 34.43 ppm; 4.58 A): 1 out of 1 assignment used, quality = 1.00: H LEU 65 + HG2 GLN 64 OK 100 100 100 100 2.1-4.5 939=90, 2352/1.8=84...(9) Violated in 0 structures by 0.00 A. Peak 2341 from c13no.peaks (7.35, 2.14, 29.07 ppm; 3.57 A): 1 out of 7 assignments used, quality = 0.90: H TRP 72 + QB GLN 71 OK 90 91 100 99 2.4-3.6 3.9=76, 225/275=55...(7) QE PHE 47 - QB GLU 67 far 0 46 0 - 6.1-7.4 QE PHE 47 - HB3 GLN 64 far 0 78 0 - 6.1-7.8 HZ2 TRP 72 - QB GLN 71 far 0 74 0 - 6.6-10.2 QE PHE 47 - QB GLN 71 far 0 65 0 - 6.7-8.8 H TRP 72 - QB GLU 67 far 0 68 0 - 7.4-8.5 HZ2 TRP 72 - QB GLU 67 far 0 53 0 - 9.3-13.4 Violated in 2 structures by 0.01 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 - 5.8-7.4 Violated in 20 structures by 1.73 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 2.5-3.6 3.6=100 H LEU 62 - HB2 GLN 64 far 0 95 0 - 5.7-7.0 Violated in 0 structures by 0.00 A. Peak 2344 from c13no.peaks (8.63, 2.28, 29.07 ppm; 4.11 A): 1 out of 1 assignment used, quality = 1.00: H LEU 65 + HB2 GLN 64 OK 100 100 100 100 2.3-3.8 931=97, 2348/1.8=88...(6) Violated in 0 structures by 0.00 A. Peak 2345 from c13no.peaks (8.13, 4.12, 59.24 ppm; 3.52 A): 1 out of 6 assignments used, quality = 1.00: H GLN 64 + HA GLN 64 OK 100 100 100 100 2.8-2.9 2.9=100 HE1 HIS 51 - HA TYR 52 far 0 43 0 - 5.5-8.7 H LEU 62 - HA TYR 52 far 0 62 0 - 5.9-6.7 H LEU 62 - HA GLN 64 far 0 95 0 - 6.8-7.1 H GLN 64 - HA TYR 52 far 0 70 0 - 7.4-7.9 H LEU 93 - HA TYR 52 far 0 71 0 - 8.8-10.1 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 - 6.8-7.9 Violated in 0 structures by 0.00 A. Peak 2347 from c13no.peaks (8.13, 2.14, 29.07 ppm; 3.60 A): 2 out of 8 assignments used, quality = 1.00: H GLN 64 + HB3 GLN 64 OK 100 100 100 100 2.8-3.6 3.6=100 H GLN 64 + QB GLU 67 OK 24 67 55 64 4.2-4.8 ~2454=23, 2.9/2331=23...(6) H LEU 62 - HB2 GLU 60 far 0 49 0 - 4.8-5.8 H GLN 64 - HB2 GLU 60 far 0 56 0 - 5.5-6.7 H LEU 62 - HB3 GLN 64 far 0 95 0 - 5.8-7.5 H LEU 45 - QB GLN 71 far 0 65 0 - 6.8-9.2 H LEU 62 - QB GLU 67 far 0 60 0 - 7.6-8.3 HE1 HIS 51 - HB2 GLU 60 far 0 33 0 - 9.5-15.4 Violated in 0 structures by 0.00 A. Peak 2348 from c13no.peaks (8.63, 2.14, 29.07 ppm; 3.60 A): 1 out of 5 assignments used, quality = 1.00: H LEU 65 + HB3 GLN 64 OK 100 100 100 100 2.2-3.9 932=98, 931/1.8=72...(6) H LEU 65 - QB GLU 67 poor 13 67 20 - 4.4-5.0 HE ARG 44 - QB GLN 71 far 0 91 0 - 4.9-10.5 H LEU 65 - HB2 GLU 60 far 0 56 0 - 7.3-9.0 H LEU 65 - QB GLN 71 far 0 90 0 - 9.1-10.7 Violated in 18 structures by 0.22 A. Peak 2349 from c13no.peaks (4.30, 2.48, 34.43 ppm; 3.84 A): 1 out of 2 assignments used, quality = 0.84: HA ALA 61 + HG3 GLN 64 OK 84 95 95 94 2.2-5.0 2329/1.8=55...(5) HB THR 56 - HG3 GLN 64 far 0 95 0 - 5.0-8.1 Violated in 4 structures by 0.10 A. Peak 2351 from c13no.peaks (8.13, 2.48, 34.43 ppm; 3.60 A): 1 out of 2 assignments used, quality = 1.00: H GLN 64 + HG3 GLN 64 OK 100 100 100 100 2.8-3.8 908=100, 907/1.8=77...(13) H LEU 62 - HG3 GLN 64 far 0 99 0 - 4.8-7.3 Violated in 1 structures by 0.01 A. Peak 2352 from c13no.peaks (8.63, 2.48, 34.43 ppm; 4.27 A): 1 out of 1 assignment used, quality = 1.00: H LEU 65 + HG3 GLN 64 OK 100 100 100 100 2.8-4.9 2348/2335=77...(6) Violated in 20 structures by 0.25 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 2.6-3.8 3.5=100 H PHE 50 - HG3 GLN 64 far 0 85 0 - 7.9-9.6 HZ PHE 92 - HG3 GLN 64 far 0 90 0 - 10.0-13.3 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 - 7.2-8.8 Violated in 20 structures by 3.97 A. Peak 2355 from c13no.peaks (3.79, 1.35, 44.11 ppm; 4.34 A): 2 out of 6 assignments used, quality = 1.00: HA ARG 66 + HB3 LEU 65 OK 97 99 100 99 3.8-4.7 3.0/943=71, 3845/2364=49...(12) HA LEU 62 + HB3 LEU 65 OK 96 97 100 100 2.1-4.6 2368/3.1=68, 2369/3.1=65...(15) HD3 PRO 112 - HB3 LEU 65 far 0 93 0 - 5.5-7.2 HA LEU 84 - HB3 LEU 65 far 0 60 0 - 6.3-8.6 HA GLU 113 - HB3 LEU 65 far 0 99 0 - 7.4-10.1 HA LYS 80 - HB3 LEU 65 far 0 100 0 - 9.7-12.3 Violated in 0 structures by 0.00 A. Peak 2356 from c13no.peaks (3.78, 1.95, 44.11 ppm; 4.27 A): 2 out of 8 assignments used, quality = 1.00: HA LEU 62 + HB2 LEU 65 OK 100 100 100 100 2.2-4.7 2368/3.1=66, 2369/3.1=58...(15) HA ARG 66 + HB2 LEU 65 OK 83 89 98 96 3.8-4.8 ~943=46, 3845/3146=45...(11) HD3 PRO 112 - HB2 LEU 65 far 0 76 0 - 5.6-7.8 HA LEU 84 - HB2 LEU 65 far 0 83 0 - 6.2-8.8 HA GLU 113 - HB2 LEU 65 far 0 92 0 - 8.4-10.6 HA2 GLY 94 - HB2 LEU 65 far 0 68 0 - 9.2-11.1 HA LYS 80 - HB2 LEU 65 far 0 99 0 - 9.3-13.8 HA LEU 45 - HB2 LEU 65 far 0 83 0 - 9.4-13.1 Violated in 0 structures by 0.00 A. Peak 2357 from c13no.peaks (1.35, 0.75, 26.34 ppm; 3.55 A): 1 out of 5 assignments used, quality = 1.00: HB3 LEU 65 + QD1 LEU 65 OK 100 100 100 100 1.9-3.2 3.1=100 HB3 LEU 89 - QD1 LEU 65 far 0 87 0 - 5.6-7.7 HB3 LEU 93 - QD1 LEU 65 far 0 87 0 - 6.1-8.1 HB3 LEU 86 - QD1 LEU 65 far 0 95 0 - 9.0-11.7 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 9 assignments used, quality = 1.00: HB2 LEU 65 + QD1 LEU 65 OK 100 100 100 100 1.9-3.1 3.1=100 HB2 LEU 93 - QD1 LEU 65 far 0 92 0 - 6.6-8.5 QB ARG 46 - QD1 LEU 65 far 0 81 0 - 7.2-9.6 HB3 GLU 113 - QD1 LEU 65 far 0 65 0 - 8.6-10.4 HB VAL 104 - QD1 LEU 65 far 0 83 0 - 8.6-10.4 HB2 GLU 53 - QD1 LEU 65 far 0 63 0 - 8.7-10.3 HB3 GLU 81 - QD1 LEU 65 far 0 99 0 - 8.9-13.2 HB3 GLN 101 - QD1 LEU 65 far 0 100 0 - 9.0-11.5 HG LEU 118 - QD1 LEU 65 far 0 97 0 - 9.1-10.8 Violated in 0 structures by 0.00 A. Peak 2359 from c13no.peaks (3.26, 0.60, 25.69 ppm; 3.90 A): 2 out of 5 assignments used, quality = 1.00: HB2 PHE 50 + QD2 LEU 65 OK 100 100 100 100 2.4-3.3 2.4/281=77, 2014=70...(14) HB2 PHE 47 + QD2 LEU 65 OK 85 89 98 98 3.1-4.8 2.4/2404=70, 3.0/2379=46...(8) QD ARG 46 - QD2 LEU 65 far 0 100 0 - 5.5-9.4 HD2 ARG 70 - QD2 LEU 65 far 0 63 0 - 8.7-11.8 HD3 PRO 97 - QD2 LEU 65 far 0 83 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 2360 from c13no.peaks (3.07, 0.60, 25.69 ppm; 4.23 A): 2 out of 4 assignments used, quality = 0.69: HB3 PHE 92 + QD2 LEU 65 OK 61 76 80 100 3.2-6.5 2.5/2402=70, 3.0/3229=58...(16) HB2 PHE 92 + QD2 LEU 65 OK 22 63 35 100 3.8-6.0 2.5/2402=70, 3.0/3229=58...(16) HD2 ARG 66 - QD2 LEU 65 far 0 92 0 - 6.5-7.9 HB2 CYS 49 - QD2 LEU 65 far 0 99 0 - 6.6-7.7 Violated in 9 structures by 0.18 A. Peak 2361 from c13no.peaks (0.29, 0.75, 26.34 ppm; 3.78 A): 1 out of 4 assignments used, quality = 0.99: QD2 LEU 62 + QD1 LEU 65 OK 99 99 100 100 1.8-3.7 2261=70, 2374/2.1=68...(26) QD1 LEU 73 - QD1 LEU 65 far 0 95 0 - 7.1-9.8 HB3 ARG 44 - QD1 LEU 65 far 0 100 0 - 9.5-11.7 Violated in 1 structures by 0.00 A. Peak 2362 from c13no.peaks (0.98, 0.75, 26.34 ppm; 3.08 A): 1 out of 5 assignments used, quality = 0.99: HG LEU 65 + QD1 LEU 65 OK 99 99 100 100 2.1-2.1 2.1=100 QD2 LEU 68 - QD1 LEU 65 far 2 90 3 - 3.9-7.2 QD2 LEU 87 - QD1 LEU 65 far 0 90 0 - 5.6-8.6 QG2 VAL 119 - QD1 LEU 65 far 0 100 0 - 6.3-7.2 Violated in 0 structures by 0.00 A. Peak 2363 from c13no.peaks (0.75, 0.98, 27.31 ppm; 3.58 A): 1 out of 6 assignments used, quality = 1.00: QD1 LEU 65 + HG LEU 65 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 87 - HG LEU 65 far 5 92 5 - 4.1-9.5 QD2 LEU 89 - HG LEU 65 far 0 89 0 - 5.7-9.4 QD1 LEU 84 - HG LEU 65 far 0 92 0 - 7.3-9.7 QD2 LEU 45 - HG LEU 65 far 0 71 0 - 9.8-11.6 Violated in 0 structures by 0.00 A. Peak 2364 from c13no.peaks (0.92, 1.35, 44.11 ppm; 3.97 A): 1 out of 5 assignments used, quality = 0.93: QG1 VAL 88 + HB3 LEU 65 OK 93 96 98 100 1.9-4.2 3146/1.8=88, 8282/3.1=63...(13) QD2 LEU 86 - HB3 LEU 65 far 0 60 0 - 7.7-10.6 QD1 LEU 93 - HB3 LEU 65 far 0 90 0 - 8.3-10.4 HB3 LEU 96 - HB3 LEU 65 far 0 100 0 - 9.3-12.7 Violated in 2 structures by 0.02 A. Peak 2365 from c13no.peaks (0.92, 1.95, 44.11 ppm; 4.00 A): 1 out of 4 assignments used, quality = 0.86: QG1 VAL 88 + HB2 LEU 65 OK 86 87 100 99 2.2-4.0 2364/1.8=75, 3146=68...(10) QD1 LEU 93 - HB2 LEU 65 far 0 97 0 - 8.1-10.5 HB3 LEU 96 - HB2 LEU 65 far 0 100 0 - 9.3-13.0 Violated in 0 structures by 0.00 A. Peak 2366 from c13no.peaks (0.28, 1.95, 44.11 ppm; 5.01 A): 1 out of 4 assignments used, quality = 1.00: QD2 LEU 62 + HB2 LEU 65 OK 100 100 100 100 3.1-4.3 2374/3.1=84, 8281/3.1=80...(12) QD1 LEU 73 - HB2 LEU 65 far 2 100 3 - 5.9-9.5 HB3 ARG 44 - HB2 LEU 65 far 0 96 0 - 8.3-13.6 Violated in 0 structures by 0.00 A. Peak 2367 from c13no.peaks (0.28, 1.35, 44.11 ppm; 5.04 A): 1 out of 4 assignments used, quality = 0.98: QD2 LEU 62 + HB3 LEU 65 OK 98 98 100 100 2.7-4.7 8281/3.1=81, 2366/1.8=80...(14) QD1 LEU 73 - HB3 LEU 65 far 5 100 5 - 5.7-10.1 HB3 ARG 44 - HB3 LEU 65 far 0 87 0 - 9.8-12.8 Violated in 0 structures by 0.00 A. Peak 2368 from c13no.peaks (3.79, 0.75, 26.34 ppm; 3.89 A): 1 out of 10 assignments used, quality = 0.99: HA LEU 62 + QD1 LEU 65 OK 99 99 100 100 1.7-2.3 2369/2.1=65, 779/2361=55...(24) HA ARG 66 - QD1 LEU 65 far 2 97 3 - 4.4-5.9 HD3 PRO 112 - QD1 LEU 65 far 0 89 0 - 5.3-7.4 HA LEU 84 - QD1 LEU 65 far 0 68 0 - 6.9-8.9 HA GLU 113 - QD1 LEU 65 far 0 98 0 - 7.0-8.4 HA3 GLY 94 - QD1 LEU 65 far 0 100 0 - 7.3-8.8 HD2 PRO 97 - QD1 LEU 65 far 0 60 0 - 8.2-9.0 HD3 PRO 58 - QD1 LEU 65 far 0 68 0 - 8.4-9.1 HA LEU 45 - QD1 LEU 65 far 0 68 0 - 9.8-10.8 HA LYS 80 - QD1 LEU 65 far 0 100 0 - 9.9-12.3 Violated in 0 structures by 0.00 A. Peak 2369 from c13no.peaks (3.79, 0.60, 25.69 ppm; 4.11 A): 1 out of 8 assignments used, quality = 0.94: HA LEU 62 + QD2 LEU 65 OK 94 95 100 100 3.5-4.6 2368/2.1=76, 779/2374=56...(18) HA ARG 66 - QD2 LEU 65 far 2 99 3 - 4.3-5.8 HD3 PRO 112 - QD2 LEU 65 far 0 96 0 - 6.9-8.5 HA3 GLY 94 - QD2 LEU 65 far 0 99 0 - 7.1-8.9 HA GLU 113 - QD2 LEU 65 far 0 100 0 - 9.1-10.6 HD2 PRO 97 - QD2 LEU 65 far 0 73 0 - 9.4-10.4 HA LYS 80 - QD2 LEU 65 far 0 100 0 - 9.7-12.0 HD3 PRO 58 - QD2 LEU 65 far 0 81 0 - 9.9-11.5 Violated in 16 structures by 0.21 A. Peak 2370 from c13no.peaks (2.61, 0.60, 25.69 ppm; 3.85 A): 2 out of 3 assignments used, quality = 1.00: HB3 PHE 50 + QD2 LEU 65 OK 100 100 100 100 1.7-2.4 2.4/281=76, 2011=70...(13) HB2 CYS 69 + QD2 LEU 65 OK 23 96 45 53 4.2-6.5 2547/303=31, 312/319=31 HD3 ARG 44 - QD2 LEU 65 far 0 100 0 - 6.2-10.6 Violated in 0 structures by 0.00 A. Peak 2371 from c13no.peaks (1.33, 0.60, 25.69 ppm; 3.52 A): 1 out of 5 assignments used, quality = 0.78: HB3 LEU 65 + QD2 LEU 65 OK 78 78 100 100 2.0-3.2 3.1=100 HB3 LEU 62 - QD2 LEU 65 far 0 95 0 - 5.5-6.8 HB3 LEU 89 - QD2 LEU 65 far 0 99 0 - 6.6-8.8 HB3 LEU 86 - QD2 LEU 65 far 0 97 0 - 9.0-11.1 Violated in 0 structures by 0.00 A. Peak 2372 from c13no.peaks (0.99, 0.60, 25.69 ppm; 3.32 A): 1 out of 5 assignments used, quality = 0.96: HG LEU 65 + QD2 LEU 65 OK 96 96 100 100 2.1-2.1 2.1=100 QD2 LEU 68 - QD2 LEU 65 poor 18 81 23 - 3.2-6.1 QD2 LEU 87 - QD2 LEU 65 far 0 97 0 - 4.4-8.0 QG2 VAL 119 - QD2 LEU 65 far 0 99 0 - 8.1-9.0 Violated in 0 structures by 0.00 A. Peak 2373 from c13no.peaks (0.75, 0.60, 25.69 ppm; 2.67 A): 1 out of 6 assignments used, quality = 1.00: QD1 LEU 65 + QD2 LEU 65 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 LEU 87 - QD2 LEU 65 far 0 97 0 - 3.7-7.5 QD2 LEU 89 - QD2 LEU 65 far 0 96 0 - 5.2-7.9 QD1 LEU 84 - QD2 LEU 65 far 0 97 0 - 6.8-8.0 QD2 LEU 45 - QD2 LEU 65 far 0 83 0 - 7.6-8.6 Violated in 0 structures by 0.00 A. Peak 2374 from c13no.peaks (0.29, 0.60, 25.69 ppm; 3.81 A): 1 out of 4 assignments used, quality = 0.82: QD2 LEU 62 + QD2 LEU 65 OK 82 100 83 100 4.0-5.1 2361/2.1=69, 2375/2.1=49...(20) QD1 LEU 73 - QD2 LEU 65 far 0 99 0 - 5.9-9.1 HB3 ARG 44 - QD2 LEU 65 far 0 99 0 - 7.6-9.7 Violated in 20 structures by 0.70 A. Peak 2375 from c13no.peaks (0.28, 0.98, 27.31 ppm; 4.50 A): 1 out of 4 assignments used, quality = 0.98: QD2 LEU 62 + HG LEU 65 OK 98 98 100 100 3.4-5.2 8281/2.1=82, 2374/2.1=81...(12) QD1 LEU 73 - HG LEU 65 far 0 100 0 - 6.8-10.9 HB3 ARG 44 - HG LEU 65 far 0 87 0 - 9.7-12.8 Violated in 8 structures by 0.16 A. Peak 2376 from c13no.peaks (1.34, 0.98, 27.31 ppm; 4.55 A): 1 out of 4 assignments used, quality = 1.00: HB3 LEU 65 + HG LEU 65 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LEU 89 - HG LEU 65 far 0 97 0 - 7.0-10.8 HB3 LEU 93 - HG LEU 65 far 0 71 0 - 7.2-11.1 Violated in 0 structures by 0.00 A. Peak 2377 from c13no.peaks (1.95, 0.98, 27.31 ppm; 4.72 A): 1 out of 4 assignments used, quality = 1.00: HB2 LEU 65 + HG LEU 65 OK 100 100 100 100 2.2-3.0 3.0=100 QB ARG 70 - HG LEU 65 far 0 65 0 - 7.5-9.9 QB ARG 46 - HG LEU 65 far 0 65 0 - 7.9-10.4 HB2 LEU 93 - HG LEU 65 far 0 81 0 - 8.1-11.9 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 = 0.95: QD1 LEU 68 + HA LEU 65 OK 95 97 100 97 1.9-4.1 2485=95, 2.1/166=23...(6) Violated in 4 structures by 0.04 A. Peak 2379 from c13no.peaks (4.43, 0.60, 25.69 ppm; 4.58 A): 1 out of 2 assignments used, quality = 0.93: HA PHE 47 + QD2 LEU 65 OK 93 100 100 93 3.1-4.5 101/2404=69, 5.6/319=43...(5) HA3 GLY 57 - QD2 LEU 65 far 0 99 0 - 9.5-11.3 Violated in 0 structures by 0.00 A. Peak 2380 from c13no.peaks (3.79, 0.98, 27.31 ppm; 5.26 A): 2 out of 5 assignments used, quality = 0.96: HA LEU 62 + HG LEU 65 OK 95 95 100 100 2.5-4.7 2368/2.1=97, 2369/2.1=96...(15) HA ARG 66 + HG LEU 65 OK 22 99 23 99 3.2-6.5 ~946=59, ~947=54...(10) HD3 PRO 112 - HG LEU 65 far 0 96 0 - 7.0-9.6 HA3 GLY 94 - HG LEU 65 far 0 99 0 - 8.3-11.4 HA GLU 113 - HG LEU 65 far 0 100 0 - 9.0-11.9 Violated in 0 structures by 0.00 A. Peak 2381 from c13no.peaks (7.37, 1.35, 44.11 ppm; 4.82 A): 2 out of 5 assignments used, quality = 1.00: QE PHE 47 + HB3 LEU 65 OK 100 100 100 100 1.7-3.8 315=97, 2.2/302=84...(21) H GLU 67 + HB3 LEU 65 OK 93 93 100 100 4.4-4.9 954=87, 210/943=70...(8) HZ2 TRP 72 - HB3 LEU 65 far 0 98 0 - 7.6-13.8 HH2 TRP 72 - HB3 LEU 65 far 0 73 0 - 7.8-12.6 H TRP 72 - HB3 LEU 65 far 0 63 0 - 9.4-11.7 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 2.2-3.6 3.9=100 HE ARG 44 - HB3 LEU 65 far 0 98 0 - 9.6-15.6 Violated in 0 structures by 0.00 A. Peak 2383 from c13no.peaks (7.38, 1.95, 44.11 ppm; 5.02 A): 2 out of 4 assignments used, quality = 1.00: H GLU 67 + HB2 LEU 65 OK 98 99 100 99 4.4-5.1 954/1.8=82, 210/4.2=74...(7) QE PHE 47 + HB2 LEU 65 OK 96 96 100 100 1.6-3.5 315/1.8=93, 317/3.0=84...(19) HZ2 TRP 72 - HB2 LEU 65 far 0 90 0 - 7.6-13.2 HH2 TRP 72 - HB2 LEU 65 far 0 89 0 - 8.1-12.0 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 2.2-3.6 3.9=100 HE ARG 44 - HB2 LEU 65 far 0 98 0 - 7.9-15.7 Violated in 0 structures by 0.00 A. Peak 2385 from c13no.peaks (6.94, 3.92, 58.51 ppm; 5.14 A): 0 out of 1 assignment used, quality = 0.00: QD PHE 92 - HA LEU 65 far 0 81 0 - 6.9-7.7 Violated in 20 structures by 2.22 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 1.7-2.7 102=74, 2404/793=71...(12) 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 2.1-3.1 2.2/2386=75, 315/3.0=75...(11) H GLU 67 + HA LEU 65 OK 78 83 100 94 3.8-4.1 210/3.6=63, 954/3.0=49...(8) HZ2 TRP 72 - HA LEU 65 far 0 100 0 - 7.4-13.1 H TRP 72 - HA LEU 65 far 0 78 0 - 8.1-9.8 Violated in 0 structures by 0.00 A. Peak 2388 from c13no.peaks (8.65, 3.92, 58.51 ppm; 3.84 A): 2 out of 3 assignments used, quality = 0.94: H LEU 65 + HA LEU 65 OK 76 76 100 100 2.7-2.8 3.0=100 H ARG 66 + HA LEU 65 OK 73 73 100 100 3.6-3.6 3.6=100 HE ARG 44 - HA LEU 65 far 0 85 0 - 8.2-13.9 Violated in 0 structures by 0.00 A. Peak 2389 from c13no.peaks (8.14, 1.95, 44.11 ppm; 5.34 A): 2 out of 4 assignments used, quality = 0.99: H GLN 64 + HB2 LEU 65 OK 99 99 100 100 4.2-6.1 201/930=91, 208/4.2=70...(7) H LEU 62 + HB2 LEU 65 OK 32 90 35 100 4.6-7.5 887/3.1=72, 2313/2366=66...(11) H LEU 93 - HB2 LEU 65 far 0 100 0 - 6.5-8.7 H LEU 45 - HB2 LEU 65 far 0 71 0 - 9.9-13.6 Violated in 12 structures by 0.19 A. Peak 2390 from c13no.peaks (8.14, 1.35, 44.11 ppm; 5.31 A): 2 out of 3 assignments used, quality = 0.99: H GLN 64 + HB3 LEU 65 OK 96 99 98 100 4.3-6.0 201/933=88, 208/943=73...(7) H LEU 62 + HB3 LEU 65 OK 61 90 68 100 4.4-7.4 887/3.1=71, 2313/2367=64...(11) H LEU 93 - HB3 LEU 65 far 0 100 0 - 6.3-8.8 Violated in 8 structures by 0.11 A. Peak 2391 from c13no.peaks (7.37, 0.98, 27.31 ppm; 5.23 A): 2 out of 3 assignments used, quality = 1.00: QE PHE 47 + HG LEU 65 OK 100 100 100 100 1.8-4.0 319/2.1=99, 2397/2.1=96...(16) H GLU 67 + HG LEU 65 OK 36 83 45 98 4.9-6.7 957/2.1=65, 954/3.0=61...(6) HZ2 TRP 72 - HG LEU 65 far 0 100 0 - 8.3-13.8 Violated in 0 structures by 0.00 A. Peak 2392 from c13no.peaks (8.14, 0.98, 27.31 ppm; 5.41 A): 3 out of 3 assignments used, quality = 0.84: H GLN 64 + HG LEU 65 OK 64 99 65 100 4.1-6.7 181/2393=84, 208/4.8=64...(7) H LEU 62 + HG LEU 65 OK 34 90 38 100 4.7-7.3 887/2.1=83, 2313/2375=73...(13) H LEU 93 + HG LEU 65 OK 32 100 43 76 5.0-8.6 1173/2375=60...(3) Violated in 5 structures by 0.03 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 2.0-4.3 2400/2.1=77, 935=77...(14) HE ARG 44 - HG LEU 65 far 0 95 0 - 8.4-15.6 Violated in 4 structures by 0.02 A. Peak 2394 from c13no.peaks (3.99, 0.75, 26.34 ppm; 3.38 A): 1 out of 6 assignments used, quality = 1.00: HA PHE 92 + QD1 LEU 65 OK 100 100 100 100 1.9-3.2 3230=95, 3.7/8289=43...(22) HA PRO 112 - QD1 LEU 65 far 2 98 3 - 4.2-6.2 HA GLN 91 - QD1 LEU 65 far 0 85 0 - 4.3-6.2 HB3 SER 111 - QD1 LEU 65 far 0 100 0 - 7.9-10.5 HA ARG 46 - QD1 LEU 65 far 0 99 0 - 8.3-10.4 HA GLN 105 - QD1 LEU 65 far 0 92 0 - 9.6-12.3 Violated in 0 structures by 0.00 A. Peak 2395 from c13no.peaks (6.93, 0.75, 26.34 ppm; 3.57 A): 1 out of 3 assignments used, quality = 0.92: QD PHE 92 + QD1 LEU 65 OK 92 92 100 100 2.3-3.4 2402/2.1=54, 2.5/8285=51...(18) H LEU 96 - QD1 LEU 65 far 0 100 0 - 5.8-7.1 HE22 GLN 59 - QD1 LEU 65 far 0 85 0 - 7.3-9.2 Violated in 0 structures by 0.00 A. Peak 2396 from c13no.peaks (7.03, 0.75, 26.34 ppm; 3.76 A): 2 out of 3 assignments used, quality = 1.00: QD PHE 50 + QD1 LEU 65 OK 100 100 100 100 2.2-3.5 284=100, 281/2.1=80...(14) QE PHE 92 + QD1 LEU 65 OK 41 76 55 99 3.5-5.2 2.2/8289=78...(12) HD2 HIS 51 - QD1 LEU 65 far 0 97 0 - 6.7-8.1 Violated in 0 structures by 0.00 A. Peak 2397 from c13no.peaks (7.37, 0.75, 26.34 ppm; 4.04 A): 1 out of 3 assignments used, quality = 1.00: QE PHE 47 + QD1 LEU 65 OK 100 100 100 100 3.2-4.1 319/2.1=80, 317/2.1=77...(21) H GLU 67 - QD1 LEU 65 far 0 83 0 - 4.9-6.1 HZ2 TRP 72 - QD1 LEU 65 far 0 100 0 - 8.8-11.8 Violated in 1 structures by 0.00 A. Peak 2398 from c13no.peaks (7.25, 0.75, 26.34 ppm; 4.18 A): 1 out of 2 assignments used, quality = 0.96: QD PHE 47 + QD1 LEU 65 OK 96 98 98 100 4.1-4.9 2404/2.1=83, 2.2/2397=74...(17) HE21 GLN 105 - QD1 LEU 65 far 0 100 0 - 9.6-12.5 Violated in 19 structures by 0.41 A. Peak 2399 from c13no.peaks (8.14, 0.75, 26.34 ppm; 4.30 A): 3 out of 4 assignments used, quality = 1.00: H GLN 64 + QD1 LEU 65 OK 92 99 95 98 3.2-5.0 201/936=65, 208/946=48...(8) H LEU 62 + QD1 LEU 65 OK 90 90 100 100 3.7-4.2 887=71, 2.9/2368=70...(17) H LEU 93 + QD1 LEU 65 OK 65 100 65 100 4.3-5.9 3.6/2394=69, 421/2401=55...(11) HE1 HIS 51 - QD1 LEU 65 far 0 78 0 - 9.0-10.5 Violated in 0 structures by 0.00 A. Peak 2400 from c13no.peaks (8.64, 0.75, 26.34 ppm; 3.93 A): 1 out of 2 assignments used, quality = 0.89: H LEU 65 + QD1 LEU 65 OK 89 89 100 100 1.7-3.6 936=88, 3.0/8287=68...(14) HE ARG 44 - QD1 LEU 65 far 0 95 0 - 8.7-14.0 Violated in 0 structures by 0.00 A. Peak 2401 from c13no.peaks (9.16, 0.75, 26.34 ppm; 4.14 A): 1 out of 1 assignment used, quality = 0.99: H PHE 92 + QD1 LEU 65 OK 99 99 100 100 2.2-4.3 1170=77, 3.0/2394=75...(19) Violated in 1 structures by 0.01 A. Peak 2402 from c13no.peaks (6.93, 0.60, 25.69 ppm; 4.14 A): 1 out of 3 assignments used, quality = 0.48: QD PHE 92 + QD2 LEU 65 OK 48 92 53 100 4.4-5.4 2395/2.1=84, 147/2374=52...(17) H LEU 96 - QD2 LEU 65 far 0 100 0 - 6.7-8.0 HE22 GLN 59 - QD2 LEU 65 far 0 85 0 - 9.7-11.7 Violated in 20 structures by 0.72 A. Peak 2403 from c13no.peaks (7.03, 0.60, 25.69 ppm; 3.84 A): 1 out of 3 assignments used, quality = 1.00: QD PHE 50 + QD2 LEU 65 OK 100 100 100 100 2.2-3.3 281=100, 284/2.1=76...(15) QE PHE 92 - QD2 LEU 65 far 0 76 0 - 5.9-7.2 HD2 HIS 51 - QD2 LEU 65 far 0 97 0 - 6.4-7.7 Violated in 0 structures by 0.00 A. Peak 2404 from c13no.peaks (7.25, 0.60, 25.69 ppm; 3.68 A): 1 out of 1 assignment used, quality = 0.98: QD PHE 47 + QD2 LEU 65 OK 98 98 100 100 1.7-2.8 303=90, 2.2/319=68...(19) Violated in 0 structures by 0.00 A. Peak 2405 from c13no.peaks (7.37, 0.60, 25.69 ppm; 3.75 A): 1 out of 4 assignments used, quality = 1.00: QE PHE 47 + QD2 LEU 65 OK 100 100 100 100 1.8-3.3 319=100, 2.2/2404=70...(23) H GLU 67 - QD2 LEU 65 far 0 83 0 - 4.8-5.8 HZ2 TRP 72 - QD2 LEU 65 far 0 100 0 - 6.5-10.9 H TRP 72 - QD2 LEU 65 far 0 78 0 - 8.1-10.0 Violated in 0 structures by 0.00 A. Peak 2406 from c13no.peaks (7.74, 0.60, 25.69 ppm; 5.39 A): 2 out of 4 assignments used, quality = 0.94: H HIS 51 + QD2 LEU 65 OK 90 90 100 100 4.8-5.9 4.5/281=80, 76/272=71...(7) H ALA 63 + QD2 LEU 65 OK 35 95 38 100 5.2-7.0 3.6/2369=82, 906/2.1=82...(6) H GLU 90 - QD2 LEU 65 poor 19 99 23 87 5.0-7.7 403/1153=70, 406/1171=55 H THR 56 - QD2 LEU 65 far 0 71 0 - 9.3-11.2 Violated in 2 structures by 0.01 A. Peak 2407 from c13no.peaks (8.13, 0.60, 25.69 ppm; 5.13 A): 3 out of 5 assignments used, quality = 0.96: H GLN 64 + QD2 LEU 65 OK 89 100 90 99 3.9-6.1 181/2408=81, 208/947=60...(8) H LEU 93 + QD2 LEU 65 OK 42 100 43 100 5.0-7.0 3.6/3229=72, 421/1171=70...(9) H LEU 62 + QD2 LEU 65 OK 32 98 33 100 4.8-6.5 887/2.1=86, 2.9/2369=85...(15) H LEU 45 - QD2 LEU 65 far 0 87 0 - 8.4-9.3 HE1 HIS 51 - QD2 LEU 65 far 0 60 0 - 8.4-10.1 Violated in 0 structures by 0.00 A. Peak 2408 from c13no.peaks (8.64, 0.60, 25.69 ppm; 4.06 A): 1 out of 2 assignments used, quality = 0.89: H LEU 65 + QD2 LEU 65 OK 89 89 100 100 2.0-4.0 937=88, 2400/2.1=75...(14) HE ARG 44 - QD2 LEU 65 far 0 95 0 - 6.7-11.8 Violated in 0 structures by 0.00 A. Peak 2409 from c13no.peaks (9.16, 0.60, 25.69 ppm; 5.19 A): 1 out of 1 assignment used, quality = 0.99: H PHE 92 + QD2 LEU 65 OK 99 99 100 100 2.5-4.9 1171=99, 2401/2.1=95...(18) 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 4 assignments used, quality = 1.00: QB ARG 66 + QG ARG 66 OK 100 100 100 100 2.0-2.1 2.1=100 HB2 LYS 80 - QG ARG 66 far 2 92 3 - 3.7-9.1 HG2 GLN 91 - QG ARG 66 far 0 83 0 - 7.8-10.4 HB3 PRO 109 - QG ARG 66 far 0 63 0 - 8.6-12.9 Violated in 0 structures by 0.00 A. Peak 2411 from c13no.peaks (1.12, 1.59, 30.54 ppm; 4.20 A): 1 out of 3 assignments used, quality = 1.00: QG2 VAL 88 + QG ARG 66 OK 100 100 100 100 3.4-4.7 3144=98, 2425/2.1=82...(17) QG1 VAL 119 - QG ARG 66 far 0 78 0 - 9.4-11.8 Violated in 3 structures by 0.05 A. Peak 2412 from c13no.peaks (0.90, 1.59, 30.54 ppm; 4.60 A): 1 out of 5 assignments used, quality = 1.00: QG1 VAL 88 + QG ARG 66 OK 100 100 100 100 2.6-5.2 3147/2.1=98, 2.1/3144=93...(20) QD2 LEU 86 - QG ARG 66 far 0 92 0 - 8.1-11.3 QG2 VAL 77 - QG ARG 66 far 0 85 0 - 9.3-12.6 QD1 LEU 118 - QG ARG 66 far 0 65 0 - 9.8-12.8 Violated in 8 structures by 0.14 A. Peak 2413 from c13no.peaks (0.75, 1.59, 30.54 ppm; 5.28 A): 2 out of 5 assignments used, quality = 0.97: QD1 LEU 65 + QG ARG 66 OK 95 100 95 100 4.3-6.3 946/942=77, 8282/2412=71...(10) QD1 LEU 84 + QG ARG 66 OK 53 96 68 82 4.4-6.7 2431/3.4=61, 2427/2.1=41 QD1 LEU 87 - QG ARG 66 far 12 96 13 - 4.8-8.9 QD2 LEU 89 - QG ARG 66 far 0 93 0 - 7.1-9.8 Violated in 1 structures by 0.00 A. Peak 2415 from c13no.peaks (3.04, 1.59, 30.54 ppm; 4.45 A): 1 out of 3 assignments used, quality = 1.00: HD3 ARG 66 + QG ARG 66 OK 100 100 100 100 2.1-2.5 2.5=100 HB3 PHE 92 - QG ARG 66 far 0 97 0 - 6.3-10.7 HB3 PHE 47 - QG ARG 66 far 0 99 0 - 8.4-9.5 Violated in 0 structures by 0.00 A. Peak 2416 from c13no.peaks (3.09, 1.59, 30.54 ppm; 4.24 A): 1 out of 4 assignments used, quality = 1.00: HD2 ARG 66 + QG ARG 66 OK 100 100 100 100 2.1-2.5 2.5=100 HE2 LYS 80 - QG ARG 66 far 0 97 0 - 6.3-12.0 HA CYS 69 - QG ARG 66 far 0 73 0 - 6.9-7.9 HB2 PHE 92 - QG ARG 66 far 0 97 0 - 7.0-9.7 Violated in 0 structures by 0.00 A. Peak 2417 from c13no.peaks (3.80, 1.59, 30.54 ppm; 4.21 A): 2 out of 5 assignments used, quality = 1.00: HA ARG 66 + QG ARG 66 OK 100 100 100 100 3.1-3.3 3.4=100 HA LEU 62 + QG ARG 66 OK 29 78 60 61 4.0-6.0 211/942=28, 2368/2413=21...(5) HD3 PRO 112 - QG ARG 66 far 2 100 3 - 4.4-8.3 HA GLU 113 - QG ARG 66 far 2 100 3 - 5.0-8.6 HA LYS 80 - QG ARG 66 far 0 95 0 - 5.8-9.5 Violated in 0 structures by 0.00 A. Peak 2418 from c13no.peaks (4.10, 1.59, 30.54 ppm; 5.04 A): 2 out of 5 assignments used, quality = 1.00: HA ALA 63 + QG ARG 66 OK 99 100 100 99 2.3-3.5 213/942=78, 2422/2.5=76...(5) HA GLN 64 + QG ARG 66 OK 60 76 100 79 4.1-5.0 214/4.0=56, 2453/2459=28...(4) HA GLU 85 - QG ARG 66 far 0 73 0 - 6.1-9.4 HA GLU 114 - QG ARG 66 far 0 97 0 - 8.8-12.6 HA TYR 52 - QG ARG 66 far 0 100 0 - 9.7-11.6 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 4 assignments used, quality = 1.00: QB ARG 66 + HD3 ARG 66 OK 100 100 100 100 2.0-3.1 3.2=100 HB2 LYS 80 - HD3 ARG 66 far 0 92 0 - 4.3-9.8 HB2 LYS 80 - HD2 ARG 78 far 0 60 0 - 6.5-11.4 HB3 PRO 109 - HD3 ARG 66 far 0 63 0 - 8.6-13.3 Violated in 0 structures by 0.00 A. Peak 2420 from c13no.peaks (1.59, 3.04, 43.48 ppm; 3.72 A): 1 out of 7 assignments used, quality = 1.00: QG ARG 66 + HD3 ARG 66 OK 100 100 100 100 2.1-2.5 2.5=100 QG ARG 74 - HD2 ARG 78 far 0 68 0 - 4.8-11.6 HG2 LYS 80 - HD3 ARG 66 far 0 60 0 - 5.6-11.6 HG2 LYS 80 - HD2 ARG 78 far 0 35 0 - 6.8-10.9 QG ARG 74 - HD3 ARG 66 far 0 99 0 - 9.7-12.9 Violated in 0 structures by 0.00 A. Peak 2421 from c13no.peaks (4.10, 3.04, 43.48 ppm; 4.88 A): 1 out of 7 assignments used, quality = 0.97: HA ALA 63 + HD3 ARG 66 OK 97 100 100 97 2.0-4.3 2422/1.8=81, 213/2439=60...(5) HA GLN 64 - HD3 ARG 66 far 13 87 15 - 5.3-7.7 HA GLU 85 - HD3 ARG 66 far 2 60 3 - 5.6-11.4 HA ARG 74 - HD2 ARG 78 far 0 34 0 - 7.5-11.8 HA GLU 114 - HD3 ARG 66 far 0 92 0 - 8.0-12.9 HA ARG 74 - HD3 ARG 66 far 0 57 0 - 8.7-12.1 HA GLU 85 - HD2 ARG 78 far 0 35 0 - 9.7-14.9 Violated in 0 structures by 0.00 A. Peak 2422 from c13no.peaks (4.10, 3.09, 43.48 ppm; 4.82 A): 1 out of 7 assignments used, quality = 0.96: HA ALA 63 + HD2 ARG 66 OK 96 100 100 96 1.9-3.5 2421/1.8=78, 213/940=60...(5) HA GLN 64 - HD2 ARG 66 far 11 87 13 - 5.5-6.8 HA GLU 85 - HD2 ARG 66 far 0 60 0 - 6.7-10.1 HA ARG 74 - HD2 ARG 78 far 0 32 0 - 7.5-11.8 HA GLU 114 - HD2 ARG 66 far 0 92 0 - 9.0-12.6 HA ARG 74 - HD2 ARG 66 far 0 57 0 - 9.2-12.9 HA GLU 85 - HD2 ARG 78 far 0 34 0 - 9.7-14.9 Violated in 0 structures by 0.00 A. Peak 2423 from c13no.peaks (1.86, 3.09, 43.48 ppm; 3.44 A): 1 out of 5 assignments used, quality = 1.00: QB ARG 66 + HD2 ARG 66 OK 100 100 100 100 2.0-3.3 3.2=100 HB2 LYS 80 - HD2 ARG 66 far 0 92 0 - 4.8-10.7 HB2 LYS 80 - HD2 ARG 78 far 0 57 0 - 6.5-11.4 HG2 GLN 91 - HD2 ARG 66 far 0 83 0 - 8.7-11.6 HB3 PRO 109 - HD2 ARG 66 far 0 63 0 - 9.9-13.5 Violated in 0 structures by 0.00 A. Peak 2424 from c13no.peaks (1.59, 3.09, 43.48 ppm; 3.61 A): 1 out of 8 assignments used, quality = 1.00: QG ARG 66 + HD2 ARG 66 OK 100 100 100 100 2.1-2.5 2.5=100 QG ARG 74 - HD2 ARG 78 far 0 66 0 - 4.8-11.6 HG2 LYS 80 - HD2 ARG 66 far 0 60 0 - 6.1-13.3 HG2 LYS 80 - HD2 ARG 78 far 0 34 0 - 6.8-10.9 QB ALA 95 - HD2 ARG 66 far 0 85 0 - 9.7-12.1 QG ARG 74 - HD2 ARG 66 far 0 99 0 - 10.0-13.4 Violated in 0 structures by 0.00 A. Peak 2425 from c13no.peaks (1.12, 1.86, 30.54 ppm; 3.76 A): 1 out of 3 assignments used, quality = 1.00: QG2 VAL 88 + QB ARG 66 OK 100 100 100 100 2.0-3.1 2.1/3147=82, 3145=82...(20) QG1 VAL 119 - QB ARG 66 far 0 78 0 - 9.5-11.1 Violated in 0 structures by 0.00 A. Peak 2426 from c13no.peaks (0.90, 1.86, 30.54 ppm; 3.86 A): 1 out of 4 assignments used, quality = 1.00: QG1 VAL 88 + QB ARG 66 OK 100 100 100 100 2.2-3.8 3147=100, 8198/2.1=74...(23) QD2 LEU 86 - QB ARG 66 far 0 92 0 - 6.7-9.9 QG2 VAL 77 - QB ARG 66 far 0 85 0 - 9.1-11.4 Violated in 0 structures by 0.00 A. Peak 2427 from c13no.peaks (0.75, 1.86, 30.54 ppm; 4.41 A): 2 out of 5 assignments used, quality = 0.89: QD1 LEU 65 + QB ARG 66 OK 69 100 70 99 4.1-5.5 8282/3147=73, 946/941=66...(10) QD1 LEU 84 + QB ARG 66 OK 63 96 93 71 4.0-5.2 2431/2.5=56, 2413/2.1=20 QD1 LEU 87 - QB ARG 66 poor 9 96 23 41 3.8-7.8 3098/2448=26, 2431/2.5=20 QD2 LEU 89 - QB ARG 66 far 0 93 0 - 5.9-8.6 Violated in 10 structures by 0.06 A. Peak 2428 from c13no.peaks (3.04, 1.86, 30.54 ppm; 3.83 A): 1 out of 3 assignments used, quality = 1.00: HD3 ARG 66 + QB ARG 66 OK 100 100 100 100 2.0-3.1 3.2=100 HB3 PHE 92 - QB ARG 66 far 0 97 0 - 5.5-9.1 HB3 PHE 47 - QB ARG 66 far 0 99 0 - 8.2-9.5 Violated in 0 structures by 0.00 A. Peak 2429 from c13no.peaks (1.12, 3.80, 60.81 ppm; 3.40 A): 1 out of 4 assignments used, quality = 1.00: QG2 VAL 88 + HA ARG 66 OK 100 100 100 100 1.8-2.6 8234=71, 3145/2.5=55...(23) QG1 VAL 119 - HA GLU 113 far 0 38 0 - 7.1-8.3 QG2 VAL 88 - HA GLU 113 far 0 57 0 - 7.3-8.3 Violated in 0 structures by 0.00 A. Peak 2430 from c13no.peaks (0.90, 3.80, 60.81 ppm; 4.08 A): 1 out of 8 assignments used, quality = 1.00: QG1 VAL 88 + HA ARG 66 OK 100 100 100 100 2.9-4.2 2.1/2429=86, 3147/2.5=83...(23) QG1 VAL 88 - HA GLU 113 far 0 58 0 - 5.6-6.3 QD2 LEU 86 - HA ARG 66 far 0 92 0 - 6.3-9.9 QD2 LEU 118 - HA GLU 113 far 0 53 0 - 6.8-7.3 QD1 LEU 118 - HA GLU 113 far 0 31 0 - 7.3-7.9 QG2 ILE 100 - HA GLU 113 far 0 57 0 - 9.7-11.2 QG2 VAL 77 - HA ARG 66 far 0 85 0 - 9.9-12.1 Violated in 4 structures by 0.02 A. Peak 2431 from c13no.peaks (0.75, 3.80, 60.81 ppm; 3.99 A): 2 out of 9 assignments used, quality = 0.73: QD1 LEU 84 + HA ARG 66 OK 65 96 98 70 4.0-4.9 2.3/8248=27, 2427/2.5=25...(6) QD1 LEU 87 + HA ARG 66 OK 23 96 43 58 2.7-7.1 8273=21, 3117/8248=13...(8) QD1 LEU 65 - HA ARG 66 far 2 100 3 - 4.4-5.9 QD2 LEU 89 - HA GLU 113 far 0 49 0 - 5.6-8.6 QD1 LEU 65 - HA GLU 113 far 0 58 0 - 7.0-8.4 QD2 LEU 89 - HA ARG 66 far 0 93 0 - 7.0-9.5 QD1 LEU 84 - HA GLU 113 far 0 51 0 - 9.2-11.7 QD1 LEU 87 - HA GLU 113 far 0 51 0 - 9.5-13.0 Violated in 15 structures by 0.22 A. Peak 2432 from c13no.peaks (7.39, 1.59, 30.54 ppm; 5.06 A): 2 out of 4 assignments used, quality = 1.00: H GLU 67 + QG ARG 66 OK 100 100 100 100 2.2-2.6 4.0=100 QE PHE 47 + QG ARG 66 OK 28 87 35 91 5.1-6.8 316/3144=66...(5) HZ2 TRP 72 - QG ARG 66 far 0 78 0 - 9.4-12.9 HH2 TRP 72 - QG ARG 66 far 0 97 0 - 10.0-11.9 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 - 6.8-10.4 Violated in 20 structures by 3.89 A. Peak 2434 from c13no.peaks (7.40, 3.04, 43.48 ppm; 5.47 A): 1 out of 3 assignments used, quality = 0.98: H GLU 67 + HD3 ARG 66 OK 98 98 100 100 4.2-5.3 952/3.2=95, 949/1.8=93...(9) QE PHE 47 - HD3 ARG 66 far 2 63 3 - 6.3-8.9 HH2 TRP 72 - HD2 ARG 78 far 0 71 0 - 9.0-15.2 Violated in 1 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 - 7.3-9.1 Violated in 20 structures by 2.79 A. Peak 2436 from c13no.peaks (7.39, 3.09, 43.48 ppm; 5.47 A): 1 out of 4 assignments used, quality = 1.00: H GLU 67 + HD2 ARG 66 OK 100 100 100 100 3.7-4.9 952/3.2=96, 949=89...(11) QE PHE 47 - HD2 ARG 66 far 0 76 0 - 6.8-8.7 HZ2 TRP 72 - HD2 ARG 78 far 0 37 0 - 8.6-16.1 HH2 TRP 72 - HD2 ARG 78 far 0 66 0 - 9.0-15.2 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 4 assignments used, quality = 1.00: H GLU 67 + QB ARG 66 OK 100 100 100 100 3.3-3.6 3.9=100 QE PHE 47 - QB ARG 66 far 4 76 5 - 3.8-6.0 HH2 TRP 72 - QB ARG 66 far 0 99 0 - 8.6-10.7 HZ2 TRP 72 - QB ARG 66 far 0 65 0 - 8.8-11.8 Violated in 0 structures by 0.00 A. Peak 2438 from c13no.peaks (7.39, 3.80, 60.81 ppm; 4.44 A): 2 out of 5 assignments used, quality = 1.00: H GLU 67 + HA ARG 66 OK 100 100 100 100 3.4-3.5 3.6=100 QE PHE 47 + HA ARG 66 OK 70 76 100 93 2.3-5.1 316/2429=47, 311/2541=35...(10) HZ2 TRP 72 - HA ARG 66 far 0 65 0 - 7.5-11.1 HH2 TRP 72 - HA ARG 66 far 0 99 0 - 8.1-9.9 H GLU 67 - HA GLU 113 far 0 57 0 - 8.9-11.8 Violated in 0 structures by 0.00 A. Peak 2439 from c13no.peaks (8.68, 3.04, 43.48 ppm; 4.75 A): 1 out of 3 assignments used, quality = 1.00: H ARG 66 + HD3 ARG 66 OK 100 100 100 100 3.8-4.8 940/1.8=92, 941/3.2=91...(11) H GLU 81 - HD2 ARG 78 far 2 39 5 - 5.0-10.5 H GLU 81 - HD3 ARG 66 far 0 65 0 - 6.0-12.0 Violated in 1 structures by 0.00 A. Peak 2440 from c13no.peaks (8.99, 3.04, 43.48 ppm; 4.90 A): 0 out of 2 assignments used, quality = 0.00: H VAL 88 - HD3 ARG 66 far 0 57 0 - 7.4-10.7 H VAL 88 - HD2 ARG 78 far 0 34 0 - 9.8-15.8 Violated in 20 structures by 3.88 A. Peak 2441 from c13no.peaks (8.69, 3.09, 43.48 ppm; 4.96 A): 1 out of 3 assignments used, quality = 0.97: H ARG 66 + HD2 ARG 66 OK 97 97 100 100 3.2-4.4 941/3.2=92, 942/2.5=91...(13) H GLU 81 - HD2 ARG 78 far 2 46 5 - 5.0-10.5 H GLU 81 - HD2 ARG 66 far 0 78 0 - 7.0-12.5 Violated in 0 structures by 0.00 A. Peak 2442 from c13no.peaks (9.00, 3.09, 43.48 ppm; 5.24 A): 0 out of 0 assignments used, quality = 0.00: Peak 2443 from c13no.peaks (8.69, 1.59, 30.54 ppm; 4.35 A): 1 out of 2 assignments used, quality = 0.97: H ARG 66 + QG ARG 66 OK 97 97 100 100 1.7-3.3 4.3=100 H GLU 81 - QG ARG 66 far 0 78 0 - 6.8-10.6 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 4 assignments used, quality = 0.97: H ARG 66 + HA ARG 66 OK 97 97 100 100 2.7-2.8 3.0=100 H GLU 81 - HA ARG 66 far 0 78 0 - 6.9-10.1 H ARG 66 - HA GLU 113 far 0 53 0 - 7.0-9.5 H GLU 81 - HA GLU 113 far 0 38 0 - 7.4-13.6 Violated in 0 structures by 0.00 A. Peak 2446 from c13no.peaks (8.52, 3.80, 60.81 ppm; 4.09 A): 2 out of 4 assignments used, quality = 0.92: H LEU 68 + HA ARG 66 OK 85 99 98 89 4.0-5.0 963/3.6=60, 973/4.7=48...(5) H ALA 116 + HA GLU 113 OK 48 48 100 100 3.5-3.9 2.9/1623=73, 565/567=55...(12) H LEU 89 - HA ARG 66 far 0 95 0 - 5.2-7.4 H LEU 89 - HA GLU 113 far 0 50 0 - 8.1-10.2 Violated in 0 structures by 0.00 A. Peak 2447 from c13no.peaks (8.69, 1.86, 30.54 ppm; 3.55 A): 1 out of 2 assignments used, quality = 0.97: H ARG 66 + QB ARG 66 OK 97 97 100 100 2.0-2.7 3.3=100 H GLU 81 - QB ARG 66 far 0 78 0 - 5.1-8.8 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 1 assignment used, quality = 0.22: H VAL 88 + QB ARG 66 OK 22 57 40 96 4.8-6.7 3167/3147=80...(6) Violated in 20 structures by 1.16 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 HG3 GLU 60 - HG3 GLU 67 far 0 81 0 - 9.8-14.0 Violated in 0 structures by 0.00 A. Peak 2450 from c13no.peaks (2.12, 2.25, 35.40 ppm; 2.87 A): 1 out of 4 assignments used, quality = 1.00: QB GLU 67 + HG3 GLU 67 OK 100 100 100 100 2.2-2.5 2.5=100 HB3 GLN 64 - HG3 GLU 67 far 0 85 0 - 4.0-7.0 QB GLN 71 - HG3 GLU 67 far 0 85 0 - 4.5-6.2 HB2 PRO 112 - HG3 GLU 67 far 0 73 0 - 8.9-12.7 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 1.8-4.4 2457/1.8=82, 281/268=61...(9) HG LEU 65 - HG3 GLU 67 far 0 100 0 - 7.1-10.4 QD2 LEU 87 - HG3 GLU 67 far 0 71 0 - 8.6-12.0 Violated in 0 structures by 0.00 A. Peak 2452 from c13no.peaks (2.71, 2.25, 35.40 ppm; 4.54 A): 1 out of 4 assignments used, quality = 0.99: HG2 GLN 71 + HG3 GLU 67 OK 99 99 100 100 2.7-4.3 2455/1.8=85, 3.5/270=69...(8) HG2 GLN 64 - HG3 GLU 67 far 0 93 0 - 6.2-8.3 QB PRO 40 - HG3 GLU 67 far 0 73 0 - 7.8-12.5 HA ARG 44 - HG3 GLU 67 far 0 81 0 - 8.3-11.1 Violated in 0 structures by 0.00 A. Peak 2453 from c13no.peaks (4.12, 2.25, 35.40 ppm; 4.41 A): 1 out of 4 assignments used, quality = 0.95: HA GLN 64 + HG3 GLU 67 OK 95 100 100 95 3.3-4.9 2454/1.8=78, 2466/2.5=49...(5) HA ALA 63 - HG3 GLU 67 far 0 87 0 - 7.3-8.0 HA ARG 74 - HG3 GLU 67 far 0 95 0 - 8.4-10.5 HA PHE 50 - HG3 GLU 67 far 0 78 0 - 9.4-12.0 Violated in 10 structures by 0.09 A. Peak 2454 from c13no.peaks (4.12, 2.37, 35.40 ppm; 4.36 A): 1 out of 4 assignments used, quality = 0.97: HA GLN 64 + HG2 GLU 67 OK 97 100 100 97 2.2-4.9 2453/1.8=76, 214/950=49...(6) HA ALA 63 - HG2 GLU 67 far 0 76 0 - 6.2-7.3 HA PHE 50 - HG2 GLU 67 far 0 89 0 - 8.5-13.0 HA ARG 74 - HG2 GLU 67 far 0 99 0 - 8.8-11.5 Violated in 1 structures by 0.04 A. Peak 2455 from c13no.peaks (2.71, 2.37, 35.40 ppm; 4.25 A): 1 out of 4 assignments used, quality = 0.84: HG2 GLN 71 + HG2 GLU 67 OK 84 99 85 100 3.8-5.7 2452/1.8=70, 3.5/2473=58...(11) HG2 GLN 64 - HG2 GLU 67 far 5 93 5 - 4.9-8.3 HA ARG 44 - HG2 GLU 67 far 0 81 0 - 8.1-11.0 QB PRO 40 - HG2 GLU 67 far 0 73 0 - 8.5-13.0 Violated in 19 structures by 0.60 A. Peak 2456 from c13no.peaks (1.57, 2.37, 35.40 ppm; 4.63 A): 1 out of 4 assignments used, quality = 0.76: QG ARG 66 + HG2 GLU 67 OK 76 89 88 98 3.8-5.6 2235/2.5=74, 2459/1.8=70...(5) QB ALA 63 - HG2 GLU 67 far 2 71 3 - 5.5-6.3 QG ARG 74 - HG2 GLU 67 far 0 96 0 - 7.9-11.4 Violated in 20 structures by 0.57 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 1.8-4.2 2451/1.8=78, 2.1/2458=68...(10) HG LEU 65 - HG2 GLU 67 far 0 100 0 - 6.8-10.6 QD2 LEU 87 - HG2 GLU 67 far 0 71 0 - 8.4-11.4 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 2 assignments used, quality = 0.93: QD1 LEU 68 + HG2 GLU 67 OK 93 93 100 100 2.2-5.1 2.1/2457=86, ~2451=65...(6) Violated in 0 structures by 0.00 A. Peak 2459 from c13no.peaks (1.57, 2.25, 35.40 ppm; 5.00 A): 1 out of 4 assignments used, quality = 0.86: QG ARG 66 + HG3 GLU 67 OK 86 89 98 99 5.1-5.8 2456/1.8=88, 2235/2.5=79...(5) QB ALA 63 - HG3 GLU 67 far 0 71 0 - 6.4-7.1 QG ARG 74 - HG3 GLU 67 far 0 96 0 - 8.0-10.3 Violated in 20 structures by 0.55 A. Peak 2460 from c13no.peaks (2.38, 2.12, 29.25 ppm; 2.59 A): 2 out of 7 assignments used, quality = 1.00: HG2 GLU 67 + QB GLU 67 OK 100 100 100 100 2.1-2.3 2.5=100 HG3 GLU 60 + HB2 GLU 60 OK 69 76 100 91 2.2-3.0 3.0=64, 860/2250=22...(13) HG2 GLU 67 - HB3 GLN 64 far 3 68 5 - 3.0-7.0 HG3 GLU 60 - HB3 GLN 64 far 0 48 0 - 6.2-9.6 HB2 PRO 58 - HB2 GLU 60 far 0 82 0 - 7.1-8.3 HG3 GLU 60 - QB GLU 67 far 0 81 0 - 8.2-10.6 HG2 GLU 85 - QB GLU 67 far 0 92 0 - 9.7-14.4 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 9 assignments used, quality = 1.00: HG3 GLU 67 + QB GLU 67 OK 100 100 100 100 2.2-2.5 2.5=100 HB2 GLN 64 + HB3 GLN 64 OK 41 41 100 100 1.8-1.8 1.8=100 HG3 GLU 67 - HB3 GLN 64 far 0 67 0 - 4.0-7.0 HB2 GLN 64 - QB GLU 67 far 0 71 0 - 4.3-5.3 HB2 GLN 64 - HB2 GLU 60 far 0 66 0 - 6.2-8.5 HG2 PRO 58 - HB2 GLU 60 far 0 97 0 - 7.0-8.9 QG GLU 54 - HB2 GLU 60 far 0 96 0 - 8.3-10.3 HB VAL 119 - HB2 GLU 60 far 0 91 0 - 9.2-12.4 HG3 GLU 85 - QB GLU 67 far 0 100 0 - 9.8-14.5 Violated in 0 structures by 0.00 A. Peak 2462 from c13no.peaks (1.57, 2.12, 29.25 ppm; 3.63 A): 1 out of 9 assignments used, quality = 0.83: QG ARG 66 + QB GLU 67 OK 83 89 100 94 2.9-3.3 4.0/951=51, 2456/2.5=43...(10) QB ALA 63 - QB GLU 67 poor 18 71 95 27 3.9-4.5 4.8/2466=20, ~214=5, 3.5/2347=4 QB ALA 63 - HB2 GLU 60 far 2 66 3 - 4.3-5.1 QB ALA 63 - HB3 GLN 64 far 0 41 0 - 4.7-5.2 QG ARG 66 - HB3 GLN 64 far 0 54 0 - 5.5-7.0 QG ARG 74 - QB GLU 67 far 0 96 0 - 7.8-9.7 QG ARG 66 - HB2 GLU 60 far 0 84 0 - 8.8-10.4 HG12 ILE 100 - HB2 GLU 60 far 0 97 0 - 9.9-14.5 Violated in 1 structures by 0.00 A. Peak 2463 from c13no.peaks (0.97, 2.12, 29.25 ppm; 4.06 A): 2 out of 10 assignments used, quality = 0.95: QD2 LEU 68 + QB GLU 67 OK 91 99 93 99 2.2-5.4 970/4.0=53, 956/951=52...(11) QD2 LEU 68 + HB3 GLN 64 OK 45 66 93 74 1.9-4.4 ~2499=31, 2.1/2464=31...(6) HG LEU 65 - HB3 GLN 64 far 3 68 5 - 3.5-7.5 HG LEU 65 - QB GLU 67 far 0 100 0 - 6.4-7.9 QG2 VAL 119 - HB2 GLU 60 far 0 95 0 - 6.7-8.6 QD2 LEU 87 - QB GLU 67 far 0 71 0 - 7.5-10.7 HG LEU 65 - HB2 GLU 60 far 0 98 0 - 8.0-11.5 QD2 LEU 68 - HB2 GLU 60 far 0 96 0 - 8.7-11.5 QD2 LEU 87 - HB3 GLN 64 far 0 41 0 - 9.3-12.8 Violated in 1 structures by 0.01 A. Peak 2464 from c13no.peaks (1.05, 2.12, 29.25 ppm; 4.31 A): 2 out of 4 assignments used, quality = 0.91: QD1 LEU 68 + QB GLU 67 OK 74 100 75 99 3.0-5.3 971/4.0=57, 2.1/2463=52...(10) QD1 LEU 68 + HB3 GLN 64 OK 64 67 100 96 2.1-3.7 279/276=61, 2499/3.0=54...(6) QD1 LEU 68 - HB2 GLU 60 far 0 97 0 - 8.4-10.4 Violated in 0 structures by 0.00 A. Peak 2465 from c13no.peaks (1.30, 2.12, 29.25 ppm; 3.88 A): 1 out of 9 assignments used, quality = 0.90: QG2 THR 56 + HB2 GLU 60 OK 90 90 100 100 1.9-4.4 2233/1.8=75, 2229/3.0=58...(19) QG2 THR 56 - HB3 GLN 64 far 0 60 0 - 5.8-7.4 HG3 GLN 91 - HB3 GLN 64 far 0 54 0 - 6.4-10.4 HB3 LEU 62 - HB2 GLU 60 far 0 82 0 - 6.6-8.5 HB3 LEU 62 - QB GLU 67 far 0 87 0 - 7.0-8.3 HB3 LEU 62 - HB3 GLN 64 far 0 53 0 - 7.1-8.7 QG2 THR 56 - QB GLU 67 far 0 95 0 - 7.6-9.4 HG3 GLN 91 - QB GLU 67 far 0 89 0 - 8.6-10.6 Violated in 1 structures by 0.03 A. Peak 2466 from c13no.peaks (4.12, 2.12, 29.25 ppm; 3.17 A): 2 out of 12 assignments used, quality = 0.94: HA GLN 64 + QB GLU 67 OK 81 100 100 81 2.0-2.8 2454/2.5=35, 2453/2.5=33...(7) HA GLN 64 + HB3 GLN 64 OK 67 67 100 100 2.3-3.0 3.0=100 HA ALA 63 - QB GLU 67 far 0 76 0 - 4.2-4.9 HA ALA 63 - HB3 GLN 64 far 0 44 0 - 6.0-6.6 HA TYR 52 - HB2 GLU 60 far 0 71 0 - 6.1-9.0 HA PHE 50 - HB3 GLN 64 far 0 54 0 - 6.4-7.3 HA TYR 52 - HB3 GLN 64 far 0 44 0 - 6.8-8.8 HA ALA 63 - HB2 GLU 60 far 0 71 0 - 7.5-8.0 HA GLN 64 - HB2 GLU 60 far 0 97 0 - 7.8-8.9 HA ARG 74 - QB GLU 67 far 0 99 0 - 8.1-10.0 HD2 PRO 112 - QB GLU 67 far 0 98 0 - 8.8-11.5 HA PHE 50 - QB GLU 67 far 0 89 0 - 9.3-10.5 Violated in 0 structures by 0.00 A. Peak 2467 from c13no.peaks (6.73, 2.25, 35.40 ppm; 4.70 A): 1 out of 1 assignment used, quality = 1.00: HE22 GLN 71 + HG3 GLU 67 OK 100 100 100 100 2.1-4.1 268=100, 1.7/270=96...(9) Violated in 1 structures by 0.01 A. Peak 2468 from c13no.peaks (7.39, 2.25, 35.40 ppm; 4.10 A): 1 out of 2 assignments used, quality = 1.00: H GLU 67 + HG3 GLU 67 OK 100 100 100 100 3.2-4.4 951/2.5=89, 950/1.8=86...(11) QE PHE 47 - HG3 GLU 67 far 0 81 0 - 6.8-8.7 Violated in 19 structures by 0.14 A. Peak 2469 from c13no.peaks (7.86, 2.25, 35.40 ppm; 4.27 A): 1 out of 2 assignments used, quality = 1.00: HE21 GLN 71 + HG3 GLU 67 OK 100 100 100 100 2.0-3.9 270=100, 1.7/268=84...(9) H ALA 43 - HG3 GLU 67 far 0 100 0 - 9.5-13.1 Violated in 0 structures by 0.00 A. Peak 2471 from c13no.peaks (6.73, 2.37, 35.40 ppm; 4.46 A): 1 out of 1 assignment used, quality = 0.95: HE22 GLN 71 + HG2 GLU 67 OK 95 100 95 100 3.2-5.4 268/1.8=88, 1.7/2473=87...(9) Violated in 7 structures by 0.19 A. Peak 2472 from c13no.peaks (7.39, 2.37, 35.40 ppm; 4.04 A): 1 out of 2 assignments used, quality = 0.99: H GLU 67 + HG2 GLU 67 OK 99 99 100 100 3.2-4.1 950=99, 951/2.5=86...(10) QE PHE 47 - HG2 GLU 67 far 0 65 0 - 6.1-8.6 Violated in 1 structures by 0.03 A. Peak 2473 from c13no.peaks (7.87, 2.37, 35.40 ppm; 4.06 A): 1 out of 2 assignments used, quality = 0.62: HE21 GLN 71 + HG2 GLU 67 OK 62 100 63 100 3.2-5.3 270/1.8=82, 1.7/2471=66...(9) H ALA 43 - HG2 GLU 67 far 0 99 0 - 9.3-13.3 Violated in 14 structures by 0.62 A. Peak 2475 from c13no.peaks (7.39, 4.21, 59.21 ppm; 3.65 A): 1 out of 3 assignments used, quality = 0.99: H GLU 67 + HA GLU 67 OK 99 99 100 100 2.8-2.9 3.0=100 QE PHE 47 - HA GLU 67 far 0 65 0 - 6.3-7.9 H GLU 67 - HA GLU 60 far 0 88 0 - 8.4-9.1 Violated in 0 structures by 0.00 A. Peak 2476 from c13no.peaks (8.52, 2.25, 35.40 ppm; 5.20 A): 1 out of 1 assignment used, quality = 0.99: H LEU 68 + HG3 GLU 67 OK 99 99 100 100 2.2-3.6 973/2.5=98, 3.6/191=85...(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 1 assignment used, quality = 0.83: H LEU 68 + HG2 GLU 67 OK 83 83 100 100 2.1-4.3 973/2.5=80, 217/950=78...(6) Violated in 0 structures by 0.00 A. Peak 2478 from c13no.peaks (8.64, 2.37, 35.40 ppm; 5.25 A): 1 out of 1 assignment used, quality = 0.67: H LEU 65 + HG2 GLU 67 OK 67 90 95 78 5.1-7.4 3.6/2454=76, 935/2457=8 Violated in 11 structures by 0.36 A. Peak 2479 from c13no.peaks (7.38, 2.12, 29.25 ppm; 3.17 A): 1 out of 5 assignments used, quality = 1.00: H GLU 67 + QB GLU 67 OK 100 100 100 100 2.1-2.2 951=100, 950/2.5=47...(13) H GLU 67 - HB3 GLN 64 far 0 67 0 - 5.0-5.3 QE PHE 47 - QB GLU 67 far 0 92 0 - 6.1-7.4 QE PHE 47 - HB3 GLN 64 far 0 57 0 - 6.1-7.8 HZ2 TRP 72 - QB GLU 67 far 0 85 0 - 9.3-13.4 Violated in 0 structures by 0.00 A. Peak 2481 from c13no.peaks (8.32, 4.21, 59.21 ppm; 4.35 A): 1 out of 2 assignments used, quality = 0.85: H GLN 71 + HA GLU 67 OK 85 89 98 98 4.2-5.1 220=76, 222/196=49...(7) H ARG 74 - HA GLU 67 far 0 71 0 - 6.9-8.4 Violated in 18 structures by 0.39 A. Peak 2482 from c13no.peaks (8.33, 2.12, 29.25 ppm; 4.28 A): 0 out of 3 assignments used, quality = 0.00: H GLN 71 - QB GLU 67 far 2 78 3 - 5.2-6.1 H ARG 74 - QB GLU 67 far 0 83 0 - 8.4-9.5 H GLN 71 - HB3 GLN 64 far 0 46 0 - 9.1-10.2 Violated in 20 structures by 1.42 A. Peak 2483 from c13no.peaks (3.25, 0.97, 22.78 ppm; 3.41 A): 1 out of 5 assignments used, quality = 0.67: HB2 PHE 47 + QD2 LEU 68 OK 67 68 100 98 2.0-4.2 1.8/2508=43, 3.0/2487=39...(14) HB2 PHE 50 - QD2 LEU 68 far 12 96 13 - 3.9-5.9 QD ARG 46 - QD2 LEU 68 far 5 99 5 - 3.4-7.9 HD2 ARG 70 - QD2 LEU 68 far 0 85 0 - 5.5-8.7 HA LEU 73 - QD2 LEU 68 far 0 96 0 - 8.4-11.0 Violated in 15 structures by 0.34 A. Peak 2484 from c13no.peaks (3.26, 1.05, 26.34 ppm; 3.94 A): 2 out of 5 assignments used, quality = 1.00: HB2 PHE 50 + QD1 LEU 68 OK 99 100 100 99 2.3-3.6 2.4/279=82, 2013=63...(9) HB2 PHE 47 + QD1 LEU 68 OK 97 97 100 100 1.9-3.8 2483/2.1=66, 3.0/2486=61...(13) QD ARG 46 - QD1 LEU 68 far 10 98 10 - 1.9-7.2 HA LEU 73 - QD1 LEU 68 far 0 63 0 - 9.8-11.3 HD2 ARG 108 - QD1 LEU 368 far 0 99 0 - 9.8-29.2 Violated in 0 structures by 0.00 A. Peak 2485 from c13no.peaks (3.93, 1.05, 26.34 ppm; 3.77 A): 1 out of 5 assignments used, quality = 0.95: HA LEU 65 + QD1 LEU 68 OK 95 97 100 97 1.9-4.1 2378=94, 102/306=32...(6) QD PRO 38 - QD1 LEU 68 far 0 100 0 - 6.8-13.2 QA GLY 106 - QD1 LEU 368 far 0 73 0 - 6.9-13.1 HA LEU 89 - QD1 LEU 68 far 0 99 0 - 8.7-11.2 HA GLN 59 - QD1 LEU 68 far 0 63 0 - 9.8-11.8 Violated in 4 structures by 0.05 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 1.8-3.4 1975=86, 2487/2.1=53...(10) Violated in 0 structures by 0.00 A. Peak 2487 from c13no.peaks (4.43, 0.97, 22.78 ppm; 4.27 A): 1 out of 1 assignment used, quality = 1.00: HA PHE 47 + QD2 LEU 68 OK 100 100 100 100 2.9-4.9 1975/2.1=79, 3.0/2483=76...(9) Violated in 4 structures by 0.08 A. Peak 2488 from c13no.peaks (2.71, 4.07, 58.02 ppm; 4.54 A): 1 out of 4 assignments used, quality = 0.90: HG2 GLN 71 + HA LEU 68 OK 90 99 100 91 1.8-3.2 2507/809=64, 271/2516=61...(4) HA ARG 44 - HA LEU 68 far 0 85 0 - 5.5-7.9 QB PRO 40 - HA LEU 68 far 0 78 0 - 5.7-10.2 HG2 GLN 64 - HA LEU 68 far 0 96 0 - 8.1-9.2 Violated in 0 structures by 0.00 A. Peak 2489 from c13no.peaks (0.97, 1.51, 43.23 ppm; 3.71 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 68 + HB3 LEU 68 OK 100 100 100 100 1.9-3.2 3.1=100 HG LEU 65 - HB3 LEU 68 far 0 99 0 - 5.2-8.0 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 3 assignments used, quality = 1.00: HG LEU 68 + HB3 LEU 68 OK 100 100 100 100 2.2-3.0 3.0=100 QG PRO 38 - HB3 LEU 68 far 0 99 0 - 7.0-13.5 HB2 GLU 41 - HB3 LEU 68 far 0 96 0 - 9.9-14.2 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 - 5.9-9.9 HG3 ARG 70 - HB2 LEU 68 far 0 97 0 - 7.0-9.4 HB3 LYS 80 - HB2 LEU 68 far 0 85 0 - 9.0-14.1 Violated in 0 structures by 0.00 A. Peak 2494 from c13no.peaks (1.52, 4.07, 58.02 ppm; 4.08 A): 1 out of 6 assignments used, quality = 0.99: HB3 LEU 68 + HA LEU 68 OK 99 99 100 100 2.4-3.0 3.0=100 HG3 ARG 70 - HA LEU 68 far 0 99 0 - 5.2-7.7 HB2 ARG 44 - HA LEU 68 far 0 83 0 - 7.1-10.8 QB ALA 63 - HA LEU 68 far 0 65 0 - 8.4-9.0 HB3 LYS 80 - HA LEU 68 far 0 73 0 - 8.7-14.0 Violated in 0 structures by 0.00 A. Peak 2496 from c13no.peaks (3.05, 1.05, 26.34 ppm; 4.99 A): 1 out of 4 assignments used, quality = 0.89: HB3 PHE 47 + QD1 LEU 68 OK 89 89 100 100 3.0-5.0 3.0/2486=86, 2508/2.1=82...(14) HB2 CYS 49 - QD1 LEU 68 far 2 60 3 - 5.9-8.1 HB3 PHE 92 - QD1 LEU 68 far 0 100 0 - 6.8-10.3 HD3 ARG 66 - QD1 LEU 68 far 0 93 0 - 6.9-10.0 Violated in 2 structures by 0.02 A. Peak 2497 from c13no.peaks (2.72, 1.05, 26.34 ppm; 4.76 A): 2 out of 4 assignments used, quality = 0.83: HG2 GLN 64 + QD1 LEU 68 OK 68 99 73 95 4.3-6.0 1.8/2499=79, 907/2513=50...(5) HG2 GLN 71 + QD1 LEU 68 OK 46 95 50 97 5.0-6.1 2507/2.1=69, 2488/195=61...(5) HA ARG 44 - QD1 LEU 68 poor 17 93 28 66 5.1-6.8 1846/2512=39...(4) QB PRO 40 - QD1 LEU 68 far 0 89 0 - 7.5-9.8 Violated in 8 structures by 0.08 A. Peak 2498 from c13no.peaks (2.61, 1.05, 26.34 ppm; 4.82 A): 2 out of 4 assignments used, quality = 1.00: HB3 PHE 50 + QD1 LEU 68 OK 100 100 100 100 3.5-4.6 2009=100, 2.4/279=97...(6) HB2 CYS 69 + QD1 LEU 68 OK 64 95 85 79 4.6-6.4 4.0/2515=65, 2547/306=41 HD3 ARG 44 - QD1 LEU 68 far 0 99 0 - 6.8-10.1 HB3 ASP 37 - QD1 LEU 68 far 0 71 0 - 9.0-14.9 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 3 assignments used, quality = 0.76: HG3 GLN 64 + QD1 LEU 68 OK 76 90 100 84 3.6-5.3 2351/2513=45...(5) HB3 CYS 69 - QD1 LEU 68 far 2 97 3 - 5.6-7.1 QB GLU 90 - QD1 LEU 68 far 0 65 0 - 8.0-10.1 Violated in 5 structures by 0.08 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 1.9-2.8 3.1=100 QG GLU 53 - QD1 LEU 68 far 0 85 0 - 7.9-9.4 Violated in 0 structures by 0.00 A. Peak 2501 from c13no.peaks (2.04, 1.05, 26.34 ppm; 3.30 A): 1 out of 2 assignments used, quality = 1.00: HG LEU 68 + QD1 LEU 68 OK 100 100 100 100 2.1-2.1 2.1=100 QG PRO 38 - QD1 LEU 68 far 0 99 0 - 5.6-12.3 Violated in 0 structures by 0.00 A. Peak 2502 from c13no.peaks (1.52, 1.05, 26.34 ppm; 3.62 A): 1 out of 7 assignments used, quality = 0.99: HB3 LEU 68 + QD1 LEU 68 OK 99 99 100 100 1.9-3.0 3.1=100 QB ALA 63 - QD1 LEU 68 far 0 65 0 - 5.6-7.3 HG3 ARG 70 - QD1 LEU 68 far 0 99 0 - 6.6-9.7 HB2 ARG 44 - QD1 LEU 68 far 0 83 0 - 6.8-9.1 QG ARG 108 - QD1 LEU 368 far 0 99 0 - 7.1-16.7 HB3 LYS 80 - QD1 LEU 68 far 0 73 0 - 9.3-13.6 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 6 assignments used, quality = 1.00: HB3 LEU 68 + QD2 LEU 68 OK 100 100 100 100 1.9-3.2 3.1=100 HG3 ARG 70 - QD2 LEU 68 far 0 97 0 - 5.7-8.1 HB2 ARG 44 - QD2 LEU 68 far 0 92 0 - 6.5-9.9 QG ARG 108 - QD2 LEU 368 far 0 97 0 - 7.6-15.7 HB3 LYS 80 - QD2 LEU 68 far 0 85 0 - 9.3-13.4 Violated in 0 structures by 0.00 A. Peak 2504 from c13no.peaks (1.59, 0.97, 22.78 ppm; 3.39 A): 1 out of 7 assignments used, quality = 0.42: QB ALA 43 + QD2 LEU 68 OK 42 87 58 84 2.4-6.2 1633=56, 2.1/1582=44...(6) QG ARG 66 - QD2 LEU 68 far 0 100 0 - 5.0-7.1 QG ARG 48 - QD2 LEU 68 far 0 65 0 - 6.6-9.1 QB ALA 95 - QD2 LEU 68 far 0 81 0 - 7.4-9.4 QG ARG 74 - QD2 LEU 68 far 0 100 0 - 7.6-9.9 HG LEU 45 - QD2 LEU 68 far 0 73 0 - 7.7-11.9 Violated in 15 structures by 1.14 A. Peak 2505 from c13no.peaks (1.95, 0.97, 22.78 ppm; 2.93 A): 0 out of 4 assignments used, quality = 0.00: QB ARG 46 - QD2 LEU 68 poor 19 71 28 - 3.3-6.2 HB2 LEU 65 - QD2 LEU 68 far 0 100 0 - 4.9-7.0 QB ARG 70 - QD2 LEU 68 far 0 60 0 - 5.2-6.4 HB2 ARG 74 - QD2 LEU 68 far 0 63 0 - 8.6-11.8 Violated in 20 structures by 1.16 A. Peak 2506 from c13no.peaks (2.17, 0.97, 22.78 ppm; 3.32 A): 2 out of 6 assignments used, quality = 1.00: HB2 LEU 68 + QD2 LEU 68 OK 100 100 100 100 2.0-3.2 3.1=100 HB3 GLN 64 + QD2 LEU 68 OK 22 68 75 44 1.9-4.4 ~2499=19, 265/270=11...(5) QB GLN 71 - QD2 LEU 68 poor 14 68 20 - 2.9-6.2 QG GLU 53 - QD2 LEU 68 far 0 93 0 - 7.9-11.2 HG3 GLU 41 - QD2 LEU 68 far 0 63 0 - 9.8-13.4 QG GLU 90 - QD2 LEU 68 far 0 65 0 - 10.0-13.3 Violated in 0 structures by 0.00 A. Peak 2507 from c13no.peaks (2.70, 0.97, 22.78 ppm; 4.35 A): 1 out of 3 assignments used, quality = 0.93: HG2 GLN 71 + QD2 LEU 68 OK 93 100 95 98 2.9-5.3 2488/809=56, 3.5/281=52...(7) HG2 GLN 64 - QD2 LEU 68 poor 18 78 23 - 4.3-6.8 HA ARG 44 - QD2 LEU 68 far 5 60 8 - 4.6-7.7 Violated in 5 structures by 0.10 A. Peak 2508 from c13no.peaks (3.06, 0.97, 22.78 ppm; 4.47 A): 1 out of 5 assignments used, quality = 0.51: HB3 PHE 47 + QD2 LEU 68 OK 51 65 78 100 2.3-5.7 1.8/2483=97, 2.4/2530=68...(15) HD2 ARG 66 - QD2 LEU 68 far 0 65 0 - 6.6-9.6 HB2 CYS 49 - QD2 LEU 68 far 0 85 0 - 7.0-9.7 HD3 ARG 66 - QD2 LEU 68 far 0 73 0 - 7.6-10.0 HB3 PHE 92 - QD2 LEU 68 far 0 97 0 - 7.7-12.7 Violated in 12 structures by 0.45 A. Peak 2509 from c13no.peaks (6.91, 1.05, 26.34 ppm; 4.43 A): 1 out of 2 assignments used, quality = 0.77: H PHE 50 + QD1 LEU 68 OK 77 83 95 98 3.8-5.3 778=69, 4.5/279=59...(5) QD PHE 92 - QD1 LEU 68 far 0 100 0 - 7.4-9.3 Violated in 17 structures by 0.23 A. Peak 2510 from c13no.peaks (7.02, 1.05, 26.34 ppm; 3.66 A): 1 out of 2 assignments used, quality = 1.00: QD PHE 50 + QD1 LEU 68 OK 100 100 100 100 2.0-3.2 279=100, 2.2/269=61...(8) HD2 HIS 51 - QD1 LEU 68 far 0 87 0 - 6.4-8.1 Violated in 0 structures by 0.00 A. Peak 2511 from c13no.peaks (7.27, 1.05, 26.34 ppm; 3.87 A): 2 out of 2 assignments used, quality = 0.94: QE PHE 50 + QD1 LEU 68 OK 82 83 100 99 3.0-4.2 2.2/279=84, 269=79...(8) QD PHE 47 + QD1 LEU 68 OK 65 65 100 100 1.9-3.4 306=51, 3.7/2486=50...(17) Violated in 0 structures by 0.00 A. Peak 2512 from c13no.peaks (7.66, 1.05, 26.34 ppm; 4.66 A): 1 out of 2 assignments used, quality = 0.98: H PHE 47 + QD1 LEU 68 OK 98 99 100 99 3.2-5.0 2.9/2486=80, 675/2496=51...(7) HE21 GLN 64 - QD1 LEU 68 far 0 99 0 - 5.8-7.7 Violated in 4 structures by 0.06 A. Peak 2513 from c13no.peaks (8.12, 1.05, 26.34 ppm; 5.34 A): 1 out of 4 assignments used, quality = 0.73: H GLN 64 + QD1 LEU 68 OK 73 97 88 85 4.4-6.3 2351/2499=62...(4) H LEU 45 - QD1 LEU 68 far 2 99 3 - 6.0-8.1 H LEU 62 - QD1 LEU 68 far 0 100 0 - 7.2-9.1 H LEU 93 - QD1 LEU 68 far 0 92 0 - 9.2-11.1 Violated in 6 structures by 0.22 A. Peak 2514 from c13no.peaks (8.53, 1.05, 26.34 ppm; 4.28 A): 1 out of 2 assignments used, quality = 0.93: H LEU 68 + QD1 LEU 68 OK 93 93 100 100 2.0-4.0 971=93, 970/2.1=82...(11) H LEU 89 - QD1 LEU 68 far 0 85 0 - 8.1-10.6 Violated in 0 structures by 0.00 A. Peak 2515 from c13no.peaks (8.60, 1.05, 26.34 ppm; 4.05 A): 1 out of 3 assignments used, quality = 0.98: H CYS 69 + QD1 LEU 68 OK 98 98 100 100 3.4-4.6 2535/2.1=71, 987/3.1=62...(8) H GLY 39 - QD1 LEU 68 far 0 85 0 - 8.2-13.3 H GLU 60 - QD1 LEU 68 far 0 85 0 - 9.5-11.4 Violated in 11 structures by 0.16 A. Peak 2516 from c13no.peaks (8.31, 4.07, 58.02 ppm; 4.46 A): 1 out of 1 assignment used, quality = 0.89: H GLN 71 + HA LEU 68 OK 89 100 100 89 3.2-4.1 271/2488=57, 220/4.8=44...(4) Violated in 0 structures by 0.00 A. Peak 2517 from c13no.peaks (8.52, 4.07, 58.02 ppm; 4.20 A): 1 out of 1 assignment used, quality = 0.99: H LEU 68 + HA LEU 68 OK 99 99 100 100 2.7-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2518 from c13no.peaks (8.59, 4.07, 58.02 ppm; 4.21 A): 1 out of 2 assignments used, quality = 1.00: H CYS 69 + HA LEU 68 OK 100 100 100 100 3.5-3.6 3.6=100 H GLY 39 - HA LEU 68 far 0 99 0 - 8.0-14.3 Violated in 0 structures by 0.00 A. Peak 2519 from c13no.peaks (7.24, 2.16, 43.23 ppm; 4.79 A): 1 out of 1 assignment used, quality = 1.00: QD PHE 47 + HB2 LEU 68 OK 100 100 100 100 1.8-3.1 301=99, 2523/1.8=82...(13) Violated in 0 structures by 0.00 A. Peak 2520 from c13no.peaks (7.36, 2.16, 43.23 ppm; 5.15 A): 2 out of 4 assignments used, quality = 0.99: QE PHE 47 + HB2 LEU 68 OK 97 97 100 100 3.4-5.1 2.2/301=97, 2524/1.8=79...(10) H GLU 67 + HB2 LEU 68 OK 53 60 98 91 4.1-6.0 2531/3.1=53, 217/4.0=48...(6) HZ2 TRP 72 - HB2 LEU 68 far 2 99 3 - 5.9-11.7 H TRP 72 - HB2 LEU 68 far 0 95 0 - 6.2-7.7 Violated in 0 structures by 0.00 A. Peak 2521 from c13no.peaks (8.52, 2.16, 43.23 ppm; 4.54 A): 1 out of 2 assignments used, quality = 0.99: H LEU 68 + HB2 LEU 68 OK 99 99 100 100 2.1-3.6 4.0=100 H LEU 89 - HB2 LEU 68 far 0 95 0 - 8.8-11.5 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 2 assignments used, quality = 1.00: H CYS 69 + HB2 LEU 68 OK 100 100 100 100 2.2-3.3 4.2=100 H GLY 39 - HB2 LEU 68 far 0 99 0 - 8.9-15.4 Violated in 0 structures by 0.00 A. Peak 2523 from c13no.peaks (7.24, 1.51, 43.23 ppm; 4.69 A): 1 out of 1 assignment used, quality = 1.00: QD PHE 47 + HB3 LEU 68 OK 100 100 100 100 1.8-3.7 301/1.8=96, 306/3.1=79...(12) Violated in 0 structures by 0.00 A. Peak 2524 from c13no.peaks (7.35, 1.51, 43.23 ppm; 5.12 A): 1 out of 3 assignments used, quality = 0.90: QE PHE 47 + HB3 LEU 68 OK 90 90 100 100 3.6-5.8 2.2/2523=84, ~301=77...(12) HZ2 TRP 72 - HB3 LEU 68 far 2 96 3 - 5.6-11.0 H TRP 72 - HB3 LEU 68 lone 2 99 25 8 5.2-7.1 7.6/256=6, 1843/1152=1 Violated in 14 structures by 0.22 A. Peak 2525 from c13no.peaks (8.53, 1.51, 43.23 ppm; 4.77 A): 1 out of 2 assignments used, quality = 0.93: H LEU 68 + HB3 LEU 68 OK 93 93 100 100 2.3-3.6 4.0=100 H LEU 89 - HB3 LEU 68 far 0 85 0 - 9.4-12.1 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 2 assignments used, quality = 1.00: H CYS 69 + HB3 LEU 68 OK 100 100 100 100 2.3-3.8 4.2=100 H GLY 39 - HB3 LEU 68 far 0 95 0 - 9.1-14.8 Violated in 0 structures by 0.00 A. Peak 2527 from c13no.peaks (7.39, 2.04, 26.98 ppm; 5.32 A): 2 out of 5 assignments used, quality = 0.84: H GLU 67 + HG LEU 68 OK 64 99 65 99 3.9-6.5 956/2.1=91, 217/2528=83...(7) QE PHE 47 + HG LEU 68 OK 54 83 65 100 5.1-7.0 ~306=75, ~2530=65...(12) HZ2 TRP 72 - HG LEU 68 far 0 74 0 - 7.6-13.1 HH2 TRP 72 - HG LEU 68 far 0 96 0 - 8.9-12.4 HZ2 TRP 72 - QG PRO 38 far 0 76 0 - 9.5-13.8 Violated in 8 structures by 0.11 A. Peak 2528 from c13no.peaks (8.53, 2.04, 26.98 ppm; 4.03 A): 1 out of 2 assignments used, quality = 0.83: H LEU 68 + HG LEU 68 OK 83 83 100 100 1.9-4.2 2534/2.1=75, 971/2.1=66...(9) H LEU 68 - QG PRO 38 far 0 85 0 - 8.3-15.8 Violated in 4 structures by 0.02 A. Peak 2529 from c13no.peaks (8.60, 2.04, 26.98 ppm; 3.89 A): 2 out of 4 assignments used, quality = 0.90: H GLY 39 + QG PRO 38 OK 84 85 100 99 1.7-3.1 640/2.0=67, 3.5/3=62...(12) H CYS 69 + HG LEU 68 OK 38 97 40 98 4.0-5.3 2515/2.1=66, 2535/2.1=66...(6) H GLY 39 - HG LEU 68 far 0 83 0 - 8.4-16.2 H CYS 69 - QG PRO 38 far 0 98 0 - 9.0-15.1 Violated in 0 structures by 0.00 A. Peak 2530 from c13no.peaks (7.25, 0.97, 22.78 ppm; 4.54 A): 1 out of 1 assignment used, quality = 1.00: QD PHE 47 + QD2 LEU 68 OK 100 100 100 100 3.3-4.9 2.4/2483=91, 306/2.1=90...(16) Violated in 7 structures by 0.06 A. Peak 2531 from c13no.peaks (7.36, 0.97, 22.78 ppm; 4.46 A): 2 out of 4 assignments used, quality = 0.76: H GLU 67 + QD2 LEU 68 OK 66 76 88 99 3.5-5.8 956=66, 4.6/970=55...(11) QE PHE 47 + QD2 LEU 68 OK 30 100 30 100 4.6-6.6 2.2/2530=71, 4.4/2483=59...(15) H TRP 72 - QD2 LEU 68 far 4 85 5 - 4.6-7.4 HZ2 TRP 72 - QD2 LEU 68 far 0 100 0 - 7.5-11.5 Violated in 13 structures by 0.23 A. Peak 2532 from c13no.peaks (7.56, 0.97, 22.78 ppm; 4.72 A): 0 out of 2 assignments used, quality = 0.00: H ARG 46 - QD2 LEU 68 far 7 89 8 - 5.0-8.2 H LEU 87 - QD2 LEU 68 far 0 98 0 - 9.8-11.3 Violated in 20 structures by 1.76 A. Peak 2533 from c13no.peaks (7.63, 0.97, 22.78 ppm; 4.73 A): 1 out of 2 assignments used, quality = 0.70: H PHE 47 + QD2 LEU 68 OK 70 90 78 100 3.3-6.3 2.9/2487=74, 4.1/2483=71...(9) HE21 GLN 64 - QD2 LEU 68 far 7 87 8 - 5.5-8.3 Violated in 17 structures by 0.52 A. Peak 2534 from c13no.peaks (8.53, 0.97, 22.78 ppm; 3.86 A): 1 out of 2 assignments used, quality = 0.85: H LEU 68 + QD2 LEU 68 OK 85 85 100 100 1.8-4.0 970=85, 3.0/809=75...(13) H LEU 89 - QD2 LEU 68 far 0 73 0 - 9.0-11.6 Violated in 1 structures by 0.01 A. Peak 2535 from c13no.peaks (8.61, 0.97, 22.78 ppm; 3.83 A): 1 out of 3 assignments used, quality = 0.78: H CYS 69 + QD2 LEU 68 OK 78 83 95 99 3.7-4.7 3.6/809=63, 2515/2.1=60...(10) H LEU 65 - QD2 LEU 68 poor 19 83 23 - 3.4-6.0 HE ARG 44 - QD2 LEU 68 far 0 73 0 - 8.3-12.5 Violated in 20 structures by 0.58 A. Peak 2536 from c13no.peaks (3.30, 3.12, 63.60 ppm; 4.44 A): 2 out of 2 assignments used, quality = 0.73: HB2 PHE 47 + HA CYS 69 OK 49 65 85 89 2.7-6.4 ~200=38, ~2547=34...(6) HB2 TRP 72 + HA CYS 69 OK 46 81 58 99 2.3-6.2 1.8/2553=71, 122/123=58...(9) Violated in 8 structures by 0.20 A. Peak 2537 from c13no.peaks (7.15, 3.12, 63.60 ppm; 4.48 A): 1 out of 1 assignment used, quality = 0.26: HD1 TRP 72 + HA CYS 69 OK 26 63 43 96 2.7-6.6 3.9/2553=50, 5.1/123=44...(9) Violated in 11 structures by 1.00 A. Peak 2538 from c13no.peaks (7.36, 3.12, 63.60 ppm; 4.33 A): 3 out of 4 assignments used, quality = 1.00: QE PHE 47 + HA CYS 69 OK 97 97 100 100 3.1-5.0 311/3.0=68, 91/3.0=62...(13) H TRP 72 + HA CYS 69 OK 94 95 100 99 3.1-3.9 247=94, 228/2553=48...(7) HZ2 TRP 72 + HA CYS 69 OK 41 99 43 98 3.1-7.0 188/3.0=70, 119/213=44...(11) H GLU 67 - HA CYS 69 far 0 60 0 - 6.5-6.9 Violated in 0 structures by 0.00 A. Peak 2539 from c13no.peaks (7.98, 3.12, 63.60 ppm; 4.40 A): 2 out of 3 assignments used, quality = 0.99: H LEU 73 + HA CYS 69 OK 95 99 100 97 2.5-4.2 315/247=61, 4.0/2555=56...(5) H ARG 70 + HA CYS 69 OK 78 78 100 100 3.5-3.5 3.6=100 H GLU 41 - HA CYS 69 far 0 81 0 - 7.4-10.6 Violated in 0 structures by 0.00 A. Peak 2540 from c13no.peaks (8.60, 3.12, 63.60 ppm; 4.01 A): 1 out of 2 assignments used, quality = 0.97: H CYS 69 + HA CYS 69 OK 97 97 100 100 2.7-2.9 3.0=100 H LEU 65 - HA CYS 69 far 0 57 0 - 7.8-8.9 Violated in 0 structures by 0.00 A. Peak 2541 from c13no.peaks (3.81, 2.51, 26.90 ppm; 4.63 A): 1 out of 6 assignments used, quality = 0.95: HA ARG 66 + HB3 CYS 69 OK 95 99 100 95 3.9-5.1 2546/1.8=72, 8158/986=54...(6) HA ARG 48 - HB3 CYS 69 far 0 63 0 - 5.9-8.8 HA LYS 80 - HB3 CYS 69 far 0 90 0 - 6.3-9.3 HD3 PRO 112 - HB3 CYS 69 far 0 100 0 - 6.7-9.6 HA GLU 81 - HB3 CYS 69 far 0 65 0 - 7.7-10.4 HA LEU 62 - HB3 CYS 69 far 0 71 0 - 8.7-10.4 Violated in 17 structures by 0.20 A. Peak 2542 from c13no.peaks (7.23, 2.51, 26.90 ppm; 5.07 A): 1 out of 1 assignment used, quality = 0.92: QD PHE 47 + HB3 CYS 69 OK 92 92 100 100 3.5-4.9 2.2/311=88, 2547/1.8=81...(10) 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 2 assignments used, quality = 1.00: H ARG 70 + HB3 CYS 69 OK 100 100 100 100 3.0-4.2 4.6=94, 2551/1.8=80...(8) H GLU 41 - HB3 CYS 69 far 0 99 0 - 9.2-12.2 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 1 assignment used, quality = 1.00: H CYS 69 + HB3 CYS 69 OK 100 100 100 100 3.1-3.6 986=99, 984/1.8=85...(7) 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 6 assignments used, quality = 0.99: HA ARG 66 + HB2 CYS 69 OK 99 99 100 99 3.2-3.9 2541/1.8=86...(9) HA LYS 80 - HB2 CYS 69 far 2 90 3 - 5.8-9.4 HD3 PRO 112 - HB2 CYS 69 far 0 100 0 - 6.2-9.2 HA ARG 48 - HB2 CYS 69 far 0 63 0 - 6.3-9.0 HA GLU 81 - HB2 CYS 69 far 0 65 0 - 7.2-11.0 HA LEU 62 - HB2 CYS 69 far 0 71 0 - 7.3-9.2 Violated in 0 structures by 0.00 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 2.9-5.4 2542/1.8=76, ~311=70...(12) Violated in 1 structures by 0.02 A. Peak 2549 from c13no.peaks (7.38, 2.51, 26.90 ppm; 4.65 A): 3 out of 4 assignments used, quality = 0.97: QE PHE 47 + HB3 CYS 69 OK 89 89 100 100 2.8-4.3 311=83, 2.2/2542=65...(10) HH2 TRP 72 + HB3 CYS 69 OK 66 96 83 83 4.1-7.0 2.5/188=58, ~213=42...(6) HZ2 TRP 72 + HB3 CYS 69 OK 31 81 53 72 3.0-7.4 188=55, ~253=14...(6) H GLU 67 - HB3 CYS 69 far 0 100 0 - 6.1-7.0 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 4 assignments used, quality = 0.98: QE PHE 47 + HB2 CYS 69 OK 89 89 100 100 2.2-4.7 311/1.8=83, 2.2/2547=69...(12) H GLU 67 + HB2 CYS 69 OK 72 100 80 90 4.8-5.8 3.6/2546=56, 195/2551=55...(4) HZ2 TRP 72 + HB2 CYS 69 OK 29 81 43 86 4.2-8.9 188/1.8=76, ~2549=19...(5) HH2 TRP 72 - HB2 CYS 69 far 12 96 13 - 5.2-8.2 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 2 assignments used, quality = 1.00: H ARG 70 + HB2 CYS 69 OK 100 100 100 100 2.3-3.8 4.6=84, 2544/1.8=72...(10) H LEU 73 - HB2 CYS 69 far 8 63 13 - 4.8-6.1 Violated in 0 structures by 0.00 A. Peak 2552 from c13no.peaks (8.59, 2.60, 26.90 ppm; 3.93 A): 1 out of 1 assignment used, quality = 1.00: H CYS 69 + HB2 CYS 69 OK 100 100 100 100 2.1-2.8 984=96, 986/1.8=85...(9) Violated in 0 structures by 0.00 A. Peak 2553 from c13no.peaks (2.77, 3.12, 63.60 ppm; 4.70 A): 1 out of 1 assignment used, quality = 0.66: HB3 TRP 72 + HA CYS 69 OK 66 97 68 100 3.9-5.9 2637=85, 228/247=69...(9) Violated in 12 structures by 0.49 A. Peak 2554 from c13no.peaks (1.11, 3.12, 63.60 ppm; 5.30 A): 2 out of 2 assignments used, quality = 0.99: QG2 VAL 88 + HA CYS 69 OK 97 100 98 100 4.5-5.6 8233=94, 8235/3.0=93...(9) ?HB3 LEU 73 + HA CYS 69 OK 55 99 98 56 2.8-5.7 2557/3.0=30, 992/3.6=26 Violated in 0 structures by 0.00 A. Peak 2555 from c13no.peaks (0.93, 3.12, 63.60 ppm; 4.04 A): 1 out of 2 assignments used, quality = 0.67: ?HB3 LEU 73 + HA CYS 69 OK 67 100 68 100 2.8-5.7 8275/3.0=86, 8276/3.0=86...(8) QG1 VAL 88 - HA CYS 69 far 0 68 0 - 6.8-7.8 Violated in 17 structures by 0.71 A. Peak 2556 from c13no.peaks (0.76, 3.12, 63.60 ppm; 4.89 A): 3 out of 4 assignments used, quality = 0.97: ?HB3 LEU 73 + HA CYS 69 OK 75 96 98 80 2.8-5.7 209/123=30, 2636/2638=21...(8) QD1 LEU 87 + HA CYS 69 OK 68 81 100 85 2.1-5.5 292/285=36, 216/213=30...(8) QD1 LEU 84 + HA CYS 69 OK 66 81 90 91 3.6-5.4 8321/3.6=66, ~3005=41...(5) QD1 LEU 65 - HA CYS 69 far 0 99 0 - 7.4-8.7 Violated in 0 structures by 0.00 A. Peak 2557 from c13no.peaks (1.11, 2.51, 26.90 ppm; 4.23 A): 2 out of 2 assignments used, quality = 1.00: QG2 VAL 88 + HB3 CYS 69 OK 100 100 100 100 2.9-4.0 2561/1.8=66, 8233/3.0=64...(10) ?HB3 LEU 73 + HB3 CYS 69 OK 44 99 93 47 2.1-5.4 2554/3.0=25, 992/2544=18 Violated in 0 structures by 0.00 A. Peak 2559 from c13no.peaks (0.94, 2.51, 26.90 ppm; 4.33 A): 1 out of 1 assignment used, quality = 0.92: ?HB3 LEU 73 + HB3 CYS 69 OK 92 100 93 100 2.1-5.4 8276/1.8=99, 2555/3.0=89...(6) Violated in 8 structures by 0.28 A. Peak 2560 from c13no.peaks (0.74, 2.51, 26.90 ppm; 4.57 A): 3 out of 6 assignments used, quality = 0.99: QD1 LEU 84 + HB3 CYS 69 OK 92 100 98 95 1.8-4.7 8321/2544=59...(7) QD1 LEU 87 + HB3 CYS 69 OK 84 100 100 84 1.7-4.1 3098/1116=31...(10) ?HB3 LEU 73 + HB3 CYS 69 OK 46 95 98 49 2.1-5.4 2556/3.0=25, 990/2544=17...(4) QD1 LEU 65 - HB3 CYS 69 far 0 97 0 - 6.4-8.5 QD2 LEU 45 - HB3 CYS 69 far 0 93 0 - 7.4-11.2 QD2 LEU 89 - HB3 CYS 69 far 0 99 0 - 8.8-10.7 Violated in 0 structures by 0.00 A. Peak 2561 from c13no.peaks (1.11, 2.60, 26.90 ppm; 4.17 A): 1 out of 2 assignments used, quality = 0.99: QG2 VAL 88 + HB2 CYS 69 OK 99 100 100 99 2.2-3.4 8233/3.0=62, 8235/4.0=55...(9) ?HB3 LEU 73 - HB2 CYS 69 poor 18 99 33 56 3.5-6.7 2557/1.8=29, 2554/3.0=24 Violated in 0 structures by 0.00 A. Peak 2562 from c13no.peaks (0.93, 2.51, 26.90 ppm; 4.33 A): 1 out of 2 assignments used, quality = 0.92: ?HB3 LEU 73 + HB3 CYS 69 OK 92 100 93 100 2.1-5.4 8276/1.8=99, 2555/3.0=90...(6) QG1 VAL 88 - HB3 CYS 69 far 0 68 0 - 5.4-6.5 Violated in 8 structures by 0.28 A. Peak 2563 from c13no.peaks (0.74, 2.60, 26.90 ppm; 4.57 A): 3 out of 6 assignments used, quality = 0.98: QD1 LEU 84 + HB2 CYS 69 OK 89 100 93 96 2.9-5.1 8321/2551=62, 3002=50...(7) QD1 LEU 87 + HB2 CYS 69 OK 74 100 98 77 1.8-5.2 2560/1.8=30...(9) ?HB3 LEU 73 + HB2 CYS 69 OK 28 95 58 51 3.5-6.7 2556/3.0=25, 2560/1.8=20 QD1 LEU 65 - HB2 CYS 69 far 0 97 0 - 5.5-7.3 QD2 LEU 89 - HB2 CYS 69 far 0 99 0 - 8.4-10.2 QD2 LEU 45 - HB2 CYS 69 far 0 93 0 - 8.4-11.5 Violated in 0 structures by 0.00 A. Peak 2564 from c13no.peaks (0.93, 2.60, 26.90 ppm; 4.36 A): 2 out of 2 assignments used, quality = 0.66: ?HB3 LEU 73 + HB2 CYS 69 OK 47 100 48 100 3.5-6.7 8275/1.8=99, 2555/3.0=90...(8) QG1 VAL 88 + HB2 CYS 69 OK 35 68 53 97 4.7-5.7 2.1/2561=65, ~8233=42...(10) Violated in 15 structures by 0.35 A. Peak 2565 from c13no.peaks (3.62, 3.16, 43.16 ppm; 5.48 A): 1 out of 1 assignment used, quality = 0.99: HA ARG 70 + HD3 ARG 70 OK 99 99 100 100 2.3-4.4 5.2=100 Violated in 0 structures by 0.00 A. Peak 2566 from c13no.peaks (1.53, 3.16, 43.16 ppm; 3.30 A): 1 out of 5 assignments used, quality = 1.00: HG3 ARG 70 + HD3 ARG 70 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LEU 68 - HD3 ARG 70 far 0 95 0 - 7.7-9.9 QB ALA 63 - HD3 ARG 70 far 0 81 0 - 9.3-11.2 HB3 ARG 78 - HD3 ARG 70 far 0 100 0 - 9.3-14.7 Violated in 0 structures by 0.00 A. Peak 2567 from c13no.peaks (0.74, 3.16, 43.16 ppm; 4.58 A): 1 out of 3 assignments used, quality = 0.35: QD1 LEU 84 + HD3 ARG 70 OK 35 100 35 100 3.4-7.2 2570/1.8=82, 2574/3.0=81...(9) ?HB3 LEU 73 - HD3 ARG 70 far 5 95 5 - 4.8-8.9 QD1 LEU 87 - HD3 ARG 70 far 0 100 0 - 6.3-10.2 Violated in 18 structures by 1.50 A. Peak 2568 from c13no.peaks (1.75, 3.16, 43.16 ppm; 3.44 A): 1 out of 6 assignments used, quality = 1.00: HG2 ARG 70 + HD3 ARG 70 OK 100 100 100 100 2.2-3.0 3.0=100 QD LYS 80 - HD3 ARG 70 far 0 100 0 - 5.0-12.1 QE MET 83 - HD3 ARG 70 far 0 63 0 - 5.0-10.2 QB LEU 84 - HD3 ARG 70 far 0 97 0 - 5.6-10.0 HG2 ARG 78 - HD3 ARG 70 far 0 76 0 - 9.0-13.0 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 4 assignments used, quality = 1.00: QB ARG 70 + HD3 ARG 70 OK 100 100 100 100 2.1-3.4 3.2=100 QG PRO 75 + HD3 ARG 70 OK 26 100 30 87 3.0-6.9 ~2682=24, 2.2/2675=21...(14) QB GLU 76 - HD3 ARG 70 far 0 99 0 - 5.0-7.1 QB GLN 82 - HD3 ARG 70 far 0 90 0 - 9.7-14.9 Violated in 0 structures by 0.00 A. Peak 2570 from c13no.peaks (0.74, 3.23, 43.16 ppm; 4.45 A): 1 out of 3 assignments used, quality = 0.25: QD1 LEU 84 + HD2 ARG 70 OK 25 100 25 100 3.6-7.4 2574/3.0=78, 2567/1.8=75...(9) QD1 LEU 87 - HD2 ARG 70 far 0 100 0 - 6.5-10.5 Violated in 20 structures by 1.46 A. Peak 2571 from c13no.peaks (1.53, 3.23, 43.16 ppm; 3.37 A): 1 out of 5 assignments used, quality = 1.00: HG3 ARG 70 + HD2 ARG 70 OK 100 100 100 100 2.6-3.0 3.0=100 HB3 LEU 68 - HD2 ARG 70 far 0 87 0 - 6.7-9.8 QB ALA 63 - HD2 ARG 70 far 0 90 0 - 8.4-11.5 HB3 ARG 78 - HD2 ARG 70 far 0 100 0 - 8.6-14.3 Violated in 0 structures by 0.00 A. Peak 2572 from c13no.peaks (0.74, 1.53, 28.98 ppm; 3.90 A): 1 out of 4 assignments used, quality = 0.36: QD1 LEU 84 + HG3 ARG 70 OK 36 89 40 100 4.0-7.0 2574/1.8=83, 2573/2.5=57...(10) QD1 LEU 87 - HG3 ARG 70 far 0 89 0 - 6.4-10.4 QD1 LEU 65 - HG3 ARG 70 far 0 85 0 - 9.5-11.4 Violated in 20 structures by 1.48 A. Peak 2573 from c13no.peaks (0.74, 1.98, 30.39 ppm; 3.94 A): 1 out of 6 assignments used, quality = 0.92: QD1 LEU 84 + QB ARG 70 OK 92 100 93 100 2.1-4.9 2996/2.5=79...(11) ?HB3 LEU 73 - QB ARG 70 poor 12 95 28 44 4.4-7.2 990/3.2=18, 277/4.0=16...(4) QD1 LEU 87 - QB ARG 70 far 2 100 3 - 4.8-7.9 QD1 LEU 65 - QB ARG 70 far 0 97 0 - 7.9-9.3 QD1 LEU 65 - HB2 GLU 53 far 0 82 0 - 8.7-10.3 QD2 LEU 89 - QB ARG 70 far 0 99 0 - 9.9-12.0 Violated in 4 structures by 0.16 A. Peak 2574 from c13no.peaks (0.74, 1.75, 28.60 ppm; 3.58 A): 1 out of 4 assignments used, quality = 0.27: QD1 LEU 84 + HG2 ARG 70 OK 27 77 35 99 3.3-6.7 2572/1.8=64...(9) QD1 LEU 87 - HG2 ARG 70 far 0 77 0 - 6.0-9.6 QD1 LEU 65 - HG2 ARG 70 far 0 73 0 - 9.4-11.6 Violated in 19 structures by 1.65 A. Peak 2575 from c13no.peaks (1.52, 1.75, 28.60 ppm; 3.01 A): 1 out of 7 assignments used, quality = 0.77: HG3 ARG 70 + HG2 ARG 70 OK 77 77 100 100 1.8-1.8 1.8=100 HB3 LYS 80 - HG2 ARG 70 far 0 46 0 - 4.7-11.2 HB3 LEU 68 - HG2 ARG 70 far 0 74 0 - 6.2-9.5 QB ALA 63 - HG2 ARG 70 far 0 48 0 - 8.8-11.3 HB3 ARG 78 - HG2 ARG 70 far 0 77 0 - 8.8-15.3 HB2 ARG 44 - HG2 ARG 70 far 0 54 0 - 9.3-13.5 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 3 assignments used, quality = 1.00: QB ARG 70 + HD2 ARG 70 OK 100 100 100 100 2.0-3.4 3.2=100 QG PRO 75 - HD2 ARG 70 far 15 100 15 - 2.7-6.5 QB GLU 76 - HD2 ARG 70 far 0 99 0 - 4.4-8.3 Violated in 0 structures by 0.00 A. Peak 2577 from c13no.peaks (1.75, 3.23, 43.16 ppm; 3.31 A): 1 out of 6 assignments used, quality = 1.00: HG2 ARG 70 + HD2 ARG 70 OK 100 100 100 100 2.2-3.0 3.0=100 QE MET 83 - HD2 ARG 70 far 0 63 0 - 5.5-9.8 QD LYS 80 - HD2 ARG 70 far 0 100 0 - 5.5-11.7 QB LEU 84 - HD2 ARG 70 far 0 97 0 - 6.0-9.5 HG2 ARG 78 - HD2 ARG 70 far 0 76 0 - 9.1-14.1 Violated in 0 structures by 0.00 A. Peak 2578 from c13no.peaks (3.62, 3.23, 43.16 ppm; 5.07 A): 1 out of 1 assignment used, quality = 0.99: HA ARG 70 + HD2 ARG 70 OK 99 99 100 100 2.1-4.1 214=99, 1195/3.0=89...(15) 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 6 assignments used, quality = 0.90: HG2 ARG 70 + HG3 ARG 70 OK 90 90 100 100 1.8-1.8 1.8=100 QD LYS 80 - HG3 ARG 70 far 2 89 3 - 3.4-11.0 QE MET 83 - HG3 ARG 70 far 0 51 0 - 4.6-10.1 QB LEU 84 - HG3 ARG 70 far 0 85 0 - 5.5-9.2 HG2 ARG 78 - HG3 ARG 70 far 0 63 0 - 8.8-13.9 Violated in 0 structures by 0.00 A. Peak 2580 from c13no.peaks (1.99, 1.53, 28.98 ppm; 3.46 A): 2 out of 4 assignments used, quality = 0.91: QB ARG 70 + HG3 ARG 70 OK 87 87 100 100 2.1-2.5 2.5=100 QG PRO 75 + HG3 ARG 70 OK 34 90 43 89 2.7-6.5 2.2/2682=47, 2.2/2678=31...(12) QB GLU 76 - HG3 ARG 70 far 0 89 0 - 4.8-9.4 HB2 GLU 81 - HG3 ARG 70 far 0 53 0 - 9.4-16.5 Violated in 0 structures by 0.00 A. Peak 2581 from c13no.peaks (1.75, 1.98, 30.39 ppm; 2.46 A): 1 out of 10 assignments used, quality = 0.98: HG2 ARG 70 + QB ARG 70 OK 98 100 100 98 2.1-2.5 2.5=93, 1195/2.5=26...(14) QB LEU 84 - QB ARG 70 far 0 97 0 - 3.9-6.5 QD LYS 80 - QB ARG 70 far 0 100 0 - 4.0-9.1 QE MET 83 - QB ARG 70 far 0 63 0 - 4.0-7.5 HB2 ARG 108 - HB2 GLU 353 far 0 70 0 - 6.5-66.7 HG2 ARG 78 - QB ARG 70 far 0 76 0 - 7.8-12.1 HG3 ARG 123 - HB2 GLU 53 far 0 85 0 - 8.5-12.3 HB2 LEU 62 - QB ARG 70 far 0 99 0 - 9.1-11.6 HB2 LEU 86 - QB ARG 70 far 0 85 0 - 9.4-12.7 Violated in 11 structures by 0.01 A. Peak 2582 from c13no.peaks (1.30, 1.98, 30.39 ppm; 4.17 A): 1 out of 4 assignments used, quality = 0.75: QG2 THR 56 + HB2 GLU 53 OK 75 77 98 100 3.7-4.6 2081/1.8=77, 2078/2.5=70...(14) ?HB3 LEU 73 - QB ARG 70 poor 11 88 40 30 4.4-7.2 998/995=12, 1905/2.5=10...(4) HB3 LEU 62 - QB ARG 70 far 0 89 0 - 8.7-10.4 HG3 GLN 91 - QB ARG 70 far 0 87 0 - 9.4-12.7 Violated in 9 structures by 0.17 A. Peak 2583 from c13no.peaks (3.17, 1.98, 30.39 ppm; 3.77 A): 2 out of 5 assignments used, quality = 1.00: HD3 ARG 70 + QB ARG 70 OK 100 100 100 100 2.1-3.4 3.2=100 HD3 PRO 75 + QB ARG 70 OK 94 97 98 99 2.2-4.7 2688/2.5=55, 1010=46...(17) QD ARG 74 - QB ARG 70 poor 13 65 20 - 3.2-7.0 HD3 ARG 108 - HB2 GLU 353 far 0 60 0 - 6.5-66.2 HD2 ARG 44 - QB ARG 70 far 0 92 0 - 9.5-12.6 Violated in 0 structures by 0.00 A. Peak 2584 from c13no.peaks (3.23, 1.98, 30.39 ppm; 3.58 A): 1 out of 6 assignments used, quality = 1.00: HD2 ARG 70 + QB ARG 70 OK 100 100 100 100 2.0-3.4 3.2=100 HA LEU 73 - QB ARG 70 far 0 100 0 - 6.5-7.5 HD3 PRO 97 - HB2 GLU 53 far 0 85 0 - 7.8-10.0 QD ARG 46 - QB ARG 70 far 0 73 0 - 8.2-12.4 QD ARG 124 - HB2 GLU 53 far 0 83 0 - 9.7-16.0 HB2 PHE 50 - QB ARG 70 far 0 60 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 2585 from c13no.peaks (3.17, 1.75, 28.60 ppm; 3.67 A): 2 out of 3 assignments used, quality = 0.82: HD3 ARG 70 + HG2 ARG 70 OK 74 74 100 100 2.2-3.0 3.0=100 HD3 PRO 75 + HG2 ARG 70 OK 34 76 45 98 2.0-6.4 8315/2574=56, ~2682=41...(14) QD ARG 74 - HG2 ARG 70 poor 16 54 30 - 3.2-6.2 Violated in 0 structures by 0.00 A. Peak 2586 from c13no.peaks (3.23, 1.75, 28.60 ppm; 3.81 A): 1 out of 3 assignments used, quality = 0.75: HD2 ARG 70 + HG2 ARG 70 OK 75 75 100 100 2.2-3.0 3.0=100 HA LEU 73 - HG2 ARG 70 far 0 78 0 - 6.4-8.6 QD ARG 46 - HG2 ARG 70 far 0 59 0 - 8.8-14.2 Violated in 0 structures by 0.00 A. Peak 2587 from c13no.peaks (3.17, 1.53, 28.98 ppm; 3.57 A): 2 out of 3 assignments used, quality = 0.91: HD3 ARG 70 + HG3 ARG 70 OK 86 86 100 100 2.2-3.0 3.0=100 HD3 PRO 75 + HG3 ARG 70 OK 35 89 40 98 2.8-6.4 1.8/2682=54...(14) QD ARG 74 - HG3 ARG 70 far 5 65 8 - 2.5-7.4 Violated in 0 structures by 0.00 A. Peak 2588 from c13no.peaks (3.23, 1.53, 28.98 ppm; 3.46 A): 1 out of 3 assignments used, quality = 0.90: HD2 ARG 70 + HG3 ARG 70 OK 90 90 100 100 2.6-3.0 3.0=100 HA LEU 73 - HG3 ARG 70 far 0 89 0 - 6.8-9.7 QD ARG 46 - HG3 ARG 70 far 0 60 0 - 9.8-14.7 Violated in 0 structures by 0.00 A. Peak 2589 from c13no.peaks (3.62, 1.53, 28.98 ppm; 4.15 A): 1 out of 1 assignment used, quality = 0.90: HA ARG 70 + HG3 ARG 70 OK 90 90 100 100 2.8-4.2 3.8=100 Violated in 7 structures by 0.02 A. Peak 2590 from c13no.peaks (4.00, 3.16, 43.16 ppm; 4.92 A): 2 out of 2 assignments used, quality = 0.99: HD2 PRO 75 + HD3 ARG 70 OK 95 100 95 100 1.9-5.6 2682/3.0=78...(14) HA GLN 71 + HD3 ARG 70 OK 87 89 100 98 2.2-4.8 2.9/273=72, ~274=53...(7) Violated in 0 structures by 0.00 A. Peak 2591 from c13no.peaks (4.21, 3.16, 43.16 ppm; 4.60 A): 1 out of 3 assignments used, quality = 0.35: HA GLU 67 + HD3 ARG 70 OK 35 100 35 99 3.4-6.1 2593/1.8=85, 2596/3.0=59...(5) HA GLU 76 - HD3 ARG 70 far 0 83 0 - 6.4-9.6 HA3 GLY 39 - HD3 ARG 70 far 0 100 0 - 9.6-14.1 Violated in 18 structures by 0.84 A. Peak 2592 from c13no.peaks (4.00, 3.23, 43.16 ppm; 4.59 A): 2 out of 3 assignments used, quality = 0.99: HD2 PRO 75 + HD2 ARG 70 OK 95 100 95 100 2.1-5.3 2682/3.0=70, 2687/214=62...(15) HA GLN 71 + HD2 ARG 70 OK 75 81 98 96 2.5-4.9 2.9/274=54, ~273=47...(7) HB3 SER 79 - HD2 ARG 70 far 0 100 0 - 9.3-14.8 Violated in 0 structures by 0.00 A. Peak 2593 from c13no.peaks (4.22, 3.23, 43.16 ppm; 4.31 A): 1 out of 3 assignments used, quality = 0.55: HA GLU 67 + HD2 ARG 70 OK 55 100 58 96 3.4-6.3 2591/1.8=70, 2596/3.0=52...(5) HA GLU 76 - HD2 ARG 70 far 0 73 0 - 6.1-10.0 HA3 GLY 39 - HD2 ARG 70 far 0 99 0 - 9.4-14.7 Violated in 10 structures by 0.62 A. Peak 2594 from c13no.peaks (4.00, 1.53, 28.98 ppm; 4.55 A): 2 out of 3 assignments used, quality = 0.88: HD2 PRO 75 + HG3 ARG 70 OK 78 89 88 100 2.2-5.8 2682=100, 3006/2572=67...(14) HA GLN 71 + HG3 ARG 70 OK 45 56 85 95 2.9-5.9 ~285=50, ~276=46...(7) HB3 SER 79 - HG3 ARG 70 far 0 87 0 - 9.7-15.9 Violated in 2 structures by 0.02 A. Peak 2596 from c13no.peaks (4.22, 1.53, 28.98 ppm; 4.93 A): 1 out of 2 assignments used, quality = 0.88: HA GLU 67 + HG3 ARG 70 OK 88 89 100 99 2.1-5.5 2593/3.0=77, 2591/3.0=72...(5) HA GLU 76 - HG3 ARG 70 far 0 60 0 - 6.4-10.4 Violated in 1 structures by 0.03 A. Peak 2597 from c13no.peaks (7.96, 3.16, 43.16 ppm; 5.02 A): 1 out of 3 assignments used, quality = 1.00: H ARG 70 + HD3 ARG 70 OK 100 100 100 100 4.3-5.4 989/3.2=93, 2599/1.8=84...(15) H LEU 73 - HD3 ARG 70 far 5 60 8 - 5.4-6.8 H GLU 41 - HD3 ARG 70 far 0 100 0 - 9.6-13.7 Violated in 9 structures by 0.10 A. Peak 2598 from c13no.peaks (8.65, 3.16, 43.16 ppm; 5.41 A): 0 out of 1 assignment used, quality = 0.00: H ARG 66 - HD3 ARG 70 far 0 68 0 - 8.4-10.8 Violated in 20 structures by 4.52 A. Peak 2599 from c13no.peaks (7.97, 3.23, 43.16 ppm; 4.80 A): 1 out of 2 assignments used, quality = 0.99: H ARG 70 + HD2 ARG 70 OK 99 99 100 100 3.4-5.3 989/3.2=88, 3.0/214=84...(14) H LEU 73 - HD2 ARG 70 far 2 76 3 - 5.7-7.2 Violated in 8 structures by 0.09 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 - 8.0-10.9 H LEU 65 - HD2 ARG 70 far 0 81 0 - 9.4-12.6 HE ARG 44 - HD2 ARG 70 far 0 89 0 - 9.5-14.3 Violated in 20 structures by 3.05 A. Peak 2601 from c13no.peaks (7.38, 3.23, 43.16 ppm; 4.74 A): 0 out of 3 assignments used, quality = 0.00: H GLU 67 - HD2 ARG 70 far 0 100 0 - 5.8-8.8 QE PHE 47 - HD2 ARG 70 far 0 90 0 - 8.5-10.4 HZ2 TRP 72 - HD2 ARG 70 far 0 83 0 - 9.8-12.5 Violated in 20 structures by 2.17 A. Peak 2602 from c13no.peaks (7.38, 3.16, 43.16 ppm; 5.08 A): 0 out of 3 assignments used, quality = 0.00: H GLU 67 - HD3 ARG 70 far 0 100 0 - 6.2-8.7 QE PHE 47 - HD3 ARG 70 far 0 90 0 - 9.3-10.8 HZ2 TRP 72 - HD3 ARG 70 far 0 83 0 - 9.4-12.4 Violated in 20 structures by 2.43 A. Peak 2603 from c13no.peaks (7.96, 1.53, 28.98 ppm; 4.68 A): 1 out of 2 assignments used, quality = 0.90: H ARG 70 + HG3 ARG 70 OK 90 90 100 100 3.4-4.6 989/2.5=95, 2607/1.8=87...(15) H LEU 73 - HG3 ARG 70 far 2 49 5 - 5.2-7.7 Violated in 0 structures by 0.00 A. Peak 2604 from c13no.peaks (8.34, 1.53, 28.98 ppm; 4.94 A): 1 out of 1 assignment used, quality = 0.54: H ARG 74 + HG3 ARG 70 OK 54 87 63 100 3.9-6.7 3659/1.8=83, 2610/3.8=72...(9) Violated in 15 structures by 0.65 A. Peak 2605 from c13no.peaks (8.34, 3.16, 43.16 ppm; 5.01 A): 1 out of 1 assignment used, quality = 0.94: H ARG 74 + HD3 ARG 70 OK 94 99 95 100 2.6-5.1 3659/3.0=71, 2606/1.8=69...(8) Violated in 5 structures by 0.13 A. Peak 2606 from c13no.peaks (8.35, 3.23, 43.16 ppm; 5.26 A): 1 out of 1 assignment used, quality = 1.00: H ARG 74 + HD2 ARG 70 OK 100 100 100 100 3.1-5.7 314/214=81, 2605/1.8=80...(8) Violated in 8 structures by 0.09 A. Peak 2607 from c13no.peaks (7.96, 1.75, 28.60 ppm; 4.27 A): 1 out of 2 assignments used, quality = 0.77: H ARG 70 + HG2 ARG 70 OK 77 77 100 100 2.4-4.4 3.2/2581=89, 3.0/1195=72...(12) H GLU 41 - HG2 ARG 70 far 0 77 0 - 9.6-14.0 Violated in 10 structures by 0.08 A. Peak 2608 from c13no.peaks (8.35, 1.75, 28.60 ppm; 4.89 A): 1 out of 1 assignment used, quality = 0.76: H ARG 74 + HG2 ARG 70 OK 76 78 98 100 3.0-5.6 2604/1.8=76, 314/1195=74...(8) Violated in 8 structures by 0.19 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 2.7-2.9 3.0=100 H GLU 41 - HA ARG 70 far 0 100 0 - 9.7-12.4 Violated in 0 structures by 0.00 A. Peak 2610 from c13no.peaks (8.35, 3.62, 60.59 ppm; 3.88 A): 1 out of 1 assignment used, quality = 1.00: H ARG 74 + HA ARG 70 OK 100 100 100 100 1.9-3.2 314=100, 313/2687=47...(14) Violated in 0 structures by 0.00 A. Peak 2611 from c13no.peaks (2.14, 2.71, 34.75 ppm; 3.10 A): 1 out of 4 assignments used, quality = 1.00: QB GLN 71 + HG2 GLN 71 OK 100 100 100 100 2.1-2.5 2.5=100 QB GLU 67 - HG2 GLN 71 far 0 81 0 - 4.0-5.9 HB2 LEU 68 - HG2 GLN 71 far 0 83 0 - 4.2-5.8 HB3 GLN 64 - HG2 GLN 71 far 0 100 0 - 7.6-9.6 Violated in 0 structures by 0.00 A. Peak 2612 from c13no.peaks (2.45, 2.14, 28.91 ppm; 2.98 A): 2 out of 3 assignments used, quality = 1.00: HG3 GLN 71 + QB GLN 71 OK 100 100 100 100 2.1-2.5 2.5=100 HG3 GLN 64 + HB3 GLN 64 OK 49 49 100 100 2.2-2.4 3.0=97, 2334/1.8=45...(12) HG3 GLN 71 - HB3 GLN 64 far 0 90 0 - 7.7-9.9 Violated in 0 structures by 0.00 A. Peak 2613 from c13no.peaks (2.71, 2.45, 34.75 ppm; 2.68 A): 1 out of 3 assignments used, quality = 0.99: HG2 GLN 71 + HG3 GLN 71 OK 99 99 100 100 1.8-1.8 1.8=100 QB PRO 40 - HG3 GLN 71 far 0 76 0 - 3.6-9.4 HA ARG 44 - HG3 GLN 71 far 0 83 0 - 5.6-9.7 Violated in 0 structures by 0.00 A. Peak 2614 from c13no.peaks (1.56, 2.71, 34.75 ppm; 4.52 A): 0 out of 3 assignments used, quality = 0.00: QG ARG 74 - HG2 GLN 71 far 0 63 0 - 5.8-7.9 QB ALA 63 - HG2 GLN 71 far 0 98 0 - 9.2-10.3 Violated in 20 structures by 1.64 A. Peak 2616 from c13no.peaks (1.56, 2.45, 34.75 ppm; 4.18 A): 0 out of 5 assignments used, quality = 0.00: QG ARG 74 - HG3 GLN 71 far 2 63 3 - 4.8-9.2 QG ARG 74 - QG GLN 82 far 0 62 0 - 8.9-12.2 QB ALA 63 - HG3 GLN 71 far 0 98 0 - 9.6-10.9 Violated in 20 structures by 1.86 A. Peak 2617 from c13no.peaks (0.92, 2.45, 34.75 ppm; 3.55 A): 0 out of 6 assignments used, quality = 0.00: QG1 VAL 88 - QG GLN 82 far 0 88 0 - 7.3-9.6 QG1 VAL 77 - QG GLN 82 far 0 80 0 - 7.4-10.3 QG1 VAL 88 - HG3 GLN 71 far 0 89 0 - 9.3-11.4 QD1 LEU 93 - QG GLN 82 far 0 96 0 - 9.9-13.6 Violated in 20 structures by 3.28 A. Peak 2618 from c13no.peaks (0.93, 2.71, 34.75 ppm; 5.01 A): 0 out of 2 assignments used, quality = 0.00: QG1 VAL 88 - HG2 GLN 71 far 0 78 0 - 9.0-10.4 Violated in 20 structures by 2.45 A. Peak 2620 from c13no.peaks (4.34, 2.45, 34.75 ppm; 3.76 A): 0 out of 1 assignment used, quality = 0.00: HA PRO 75 - QG GLN 82 far 0 99 0 - 5.0-8.2 Violated in 20 structures by 3.61 A. Peak 2621 from c13no.peaks (6.73, 2.71, 34.75 ppm; 4.39 A): 1 out of 1 assignment used, quality = 1.00: HE22 GLN 71 + HG2 GLN 71 OK 100 100 100 100 2.3-3.6 3.5=100 Violated in 0 structures by 0.00 A. Peak 2622 from c13no.peaks (7.35, 2.71, 34.75 ppm; 4.66 A): 1 out of 3 assignments used, quality = 0.99: H TRP 72 + HG2 GLN 71 OK 99 99 100 100 3.2-4.7 2341/2.5=88, 2626/1.8=83...(4) QE PHE 47 - HG2 GLN 71 far 0 90 0 - 6.8-8.4 HZ2 TRP 72 - HG2 GLN 71 far 0 96 0 - 8.1-12.1 Violated in 1 structures by 0.01 A. Peak 2623 from c13no.peaks (7.87, 2.71, 34.75 ppm; 3.88 A): 1 out of 3 assignments used, quality = 0.99: HE21 GLN 71 + HG2 GLN 71 OK 99 99 100 100 2.1-3.6 3.5=100 H ALA 43 - HG2 GLN 71 far 0 96 0 - 6.2-9.6 H ALA 42 - HG2 GLN 71 far 0 100 0 - 7.9-12.1 Violated in 0 structures by 0.00 A. Peak 2624 from c13no.peaks (8.32, 2.71, 34.75 ppm; 3.64 A): 1 out of 1 assignment used, quality = 0.98: H GLN 71 + HG2 GLN 71 OK 98 98 100 100 1.6-2.6 271=97, 272/1.8=73...(10) Violated in 0 structures by 0.00 A. Peak 2625 from c13no.peaks (6.73, 2.45, 34.75 ppm; 4.34 A): 1 out of 1 assignment used, quality = 1.00: HE22 GLN 71 + HG3 GLN 71 OK 100 100 100 100 2.3-3.8 3.5=100 Violated in 0 structures by 0.00 A. Peak 2626 from c13no.peaks (7.35, 2.45, 34.75 ppm; 4.46 A): 1 out of 5 assignments used, quality = 0.98: H TRP 72 + HG3 GLN 71 OK 98 99 100 99 2.9-4.8 2341/2.5=84, 2622/1.8=73...(4) QE PHE 47 - HG3 GLN 71 far 0 90 0 - 7.0-9.2 HZ2 TRP 72 - HG3 GLN 71 far 0 96 0 - 7.8-12.3 HZ2 TRP 72 - QG GLN 82 far 0 95 0 - 8.8-13.4 QE PHE 47 - QG GLN 82 far 0 90 0 - 9.8-12.6 Violated in 18 structures by 0.13 A. Peak 2627 from c13no.peaks (7.88, 2.45, 34.75 ppm; 3.71 A): 2 out of 5 assignments used, quality = 0.98: HE21 GLN 71 + HG3 GLN 71 OK 95 95 100 100 2.2-3.8 3.5=100 H GLN 82 + QG GLN 82 OK 60 65 100 92 1.9-3.6 4.2=71, 2.9/305=42...(5) H ALA 43 - HG3 GLN 71 far 0 87 0 - 4.7-10.4 H GLU 85 - QG GLN 82 far 0 100 0 - 4.7-6.3 H ALA 42 - HG3 GLN 71 far 0 100 0 - 6.4-12.8 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 3 assignments used, quality = 0.92: H GLN 71 + HG3 GLN 71 OK 92 92 100 100 2.0-3.4 272=87, 271/1.8=76...(7) H ARG 74 - HG3 GLN 71 far 0 65 0 - 6.0-7.6 H ARG 74 - QG GLN 82 far 0 65 0 - 8.4-12.4 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 3 assignments used, quality = 0.98: H GLN 71 + QB GLN 71 OK 98 98 100 100 2.4-2.7 3.2=100 H TYR 52 - HB3 GLN 64 far 0 67 0 - 8.1-10.5 H GLN 71 - HB3 GLN 64 far 0 87 0 - 9.1-10.2 Violated in 0 structures by 0.00 A. Peak 2630 from c13no.peaks (8.32, 3.98, 59.02 ppm; 3.57 A): 1 out of 1 assignment used, quality = 0.98: H GLN 71 + HA GLN 71 OK 98 98 100 100 2.7-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 2631 from c13no.peaks (7.36, 3.98, 59.02 ppm; 4.37 A): 1 out of 6 assignments used, quality = 0.95: H TRP 72 + HA GLN 71 OK 95 95 100 100 3.3-3.6 3.6=100 H GLU 67 - HA GLN 71 far 0 60 0 - 8.3-9.4 QE PHE 47 - HA GLN 71 far 0 97 0 - 9.0-10.2 HZ2 TRP 72 - HA GLN 71 far 0 99 0 - 9.0-11.1 HZ2 TRP 72 - HA GLN 82 far 0 58 0 - 9.5-13.4 QE PHE 47 - HA GLN 82 far 0 55 0 - 9.8-12.0 Violated in 0 structures by 0.00 A. Peak 2632 from c13no.peaks (7.36, 2.14, 28.91 ppm; 3.57 A): 1 out of 6 assignments used, quality = 0.84: H TRP 72 + QB GLN 71 OK 84 85 100 98 2.4-3.6 3.9=76, 193/275=51...(7) H GLU 67 - HB3 GLN 64 far 0 63 0 - 5.0-5.3 QE PHE 47 - HB3 GLN 64 far 0 90 0 - 6.1-7.8 HZ2 TRP 72 - QB GLN 71 far 0 100 0 - 6.6-10.2 QE PHE 47 - QB GLN 71 far 0 100 0 - 6.7-8.8 H GLU 67 - QB GLN 71 far 0 76 0 - 6.9-8.2 Violated in 2 structures by 0.01 A. Peak 2633 from c13no.peaks (1.61, 2.76, 28.49 ppm; 4.15 A): 1 out of 7 assignments used, quality = 0.90: QB ALA 43 + HB3 TRP 72 OK 90 100 90 100 1.8-5.4 1632/3.0=77, 223/3.9=62...(12) QG ARG 74 - HB3 TRP 72 far 3 63 5 - 4.9-7.8 ?HB3 LEU 73 - HB3 TRP 72 far 1 46 3 - 5.0-6.2 QG ARG 48 - HB3 TRP 72 far 0 100 0 - 5.8-11.6 HG LEU 45 - HB3 TRP 72 far 0 100 0 - 7.1-10.3 HG2 LYS 80 - HB3 TRP 72 far 0 99 0 - 8.0-16.0 QG ARG 66 - HB3 TRP 72 far 0 76 0 - 9.9-12.2 Violated in 6 structures by 0.25 A. Peak 2634 from c13no.peaks (0.79, 2.76, 28.49 ppm; 5.27 A): 2 out of 3 assignments used, quality = 0.84: ?HB3 LEU 73 + HB3 TRP 72 OK 71 98 80 90 5.0-6.2 2636/1.8=56, 754/2641=48...(7) HG LEU 73 + HB3 TRP 72 OK 46 100 48 97 4.4-8.0 1936/2641=70...(9) QD1 LEU 45 - HB3 TRP 72 far 1 57 3 - 6.0-9.7 Violated in 8 structures by 0.10 A. Peak 2635 from c13no.peaks (1.62, 3.32, 28.49 ppm; 4.72 A): 1 out of 7 assignments used, quality = 0.66: QB ALA 43 + HB2 TRP 72 OK 66 97 68 100 2.0-6.7 2633/1.8=90, 1632/3.0=87...(11) ?HB3 LEU 73 - HB2 TRP 72 lone 5 46 98 11 4.3-5.5 125/122=6, 258/5.3=5 QG ARG 48 - HB2 TRP 72 far 0 100 0 - 5.9-12.0 HG2 LYS 80 - HB2 TRP 72 far 0 100 0 - 6.4-15.5 QG ARG 46 - HB2 TRP 72 far 0 63 0 - 7.9-13.0 HG LEU 45 - HB2 TRP 72 far 0 100 0 - 8.3-11.3 QG ARG 66 - HB2 TRP 72 far 0 63 0 - 8.3-12.7 Violated in 9 structures by 0.56 A. Peak 2636 from c13no.peaks (0.78, 3.32, 28.49 ppm; 5.34 A): 2 out of 2 assignments used, quality = 0.96: ?HB3 LEU 73 + HB2 TRP 72 OK 90 97 100 92 4.3-5.5 2634/1.8=59, 754/2646=47...(6) HG LEU 73 + HB2 TRP 72 OK 65 99 68 97 2.9-7.0 1936/2646=70...(9) Violated in 0 structures by 0.00 A. Peak 2637 from c13no.peaks (3.13, 2.76, 28.49 ppm; 4.86 A): 1 out of 1 assignment used, quality = 0.77: HA CYS 69 + HB3 TRP 72 OK 77 97 80 100 3.9-5.9 2553=94, 2638/1.8=76...(9) Violated in 11 structures by 0.40 A. Peak 2638 from c13no.peaks (3.13, 3.32, 28.49 ppm; 4.98 A): 1 out of 1 assignment used, quality = 0.54: HA CYS 69 + HB2 TRP 72 OK 54 90 60 100 2.3-6.2 2637/1.8=82, 123/122=70...(9) Violated in 9 structures by 0.55 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 2.7-3.3 3.9=100 Violated in 0 structures by 0.00 A. Peak 2640 from c13no.peaks (7.35, 2.76, 28.49 ppm; 3.89 A): 1 out of 3 assignments used, quality = 0.99: H TRP 72 + HB3 TRP 72 OK 99 99 100 100 2.8-3.6 228=99, 229/1.8=87...(12) QE PHE 47 - HB3 TRP 72 far 0 89 0 - 6.2-8.9 HZ2 TRP 72 - HB3 TRP 72 far 0 95 0 - 6.3-6.5 Violated in 0 structures by 0.00 A. Peak 2641 from c13no.peaks (8.00, 2.76, 28.49 ppm; 4.24 A): 1 out of 2 assignments used, quality = 0.99: H LEU 73 + HB3 TRP 72 OK 99 99 100 100 3.6-3.9 750=90, 2646/1.8=74...(8) H CYS 49 - HB3 TRP 72 far 0 63 0 - 8.9-13.8 Violated in 0 structures by 0.00 A. Peak 2642 from c13no.peaks (8.34, 2.76, 28.49 ppm; 5.25 A): 2 out of 2 assignments used, quality = 0.89: H ARG 74 + HB3 TRP 72 OK 78 95 83 100 5.2-6.4 993=94, 2647/1.8=82...(6) H GLN 71 + HB3 TRP 72 OK 50 60 100 84 5.4-5.9 4.6/228=73, ~2925=39 Violated in 2 structures by 0.01 A. Peak 2643 from c13no.peaks (8.40, 2.76, 28.49 ppm; 5.50 A): 1 out of 2 assignments used, quality = 0.59: H ARG 44 + HB3 TRP 72 OK 59 63 98 96 2.9-5.9 3.6/2633=83, 647/3.9=45...(10) H ARG 48 - HB3 TRP 72 far 0 63 0 - 6.8-11.2 Violated in 2 structures by 0.09 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 3.8-3.9 3.9=100 Violated in 0 structures by 0.00 A. Peak 2645 from c13no.peaks (7.35, 3.32, 28.49 ppm; 4.01 A): 1 out of 3 assignments used, quality = 0.99: H TRP 72 + HB2 TRP 72 OK 99 99 100 100 2.2-3.8 229=99, 228/1.8=88...(10) QE PHE 47 - HB2 TRP 72 far 0 89 0 - 5.5-9.0 HZ2 TRP 72 - HB2 TRP 72 far 0 95 0 - 6.1-6.2 Violated in 0 structures by 0.00 A. Peak 2646 from c13no.peaks (8.00, 3.32, 28.49 ppm; 4.35 A): 1 out of 2 assignments used, quality = 0.99: H LEU 73 + HB2 TRP 72 OK 99 99 100 100 2.3-3.5 4.5=91, 750/1.8=82...(9) H CYS 49 - HB2 TRP 72 far 0 63 0 - 9.0-14.5 Violated in 0 structures by 0.00 A. Peak 2647 from c13no.peaks (8.34, 3.32, 28.49 ppm; 5.23 A): 1 out of 2 assignments used, quality = 0.98: H ARG 74 + HB2 TRP 72 OK 98 98 100 99 4.5-6.0 993/1.8=86, 291/229=75...(5) H ARG 48 - HB2 TRP 72 far 0 60 0 - 6.7-11.8 Violated in 10 structures by 0.18 A. Peak 2648 from c13no.peaks (1.77, 3.23, 57.48 ppm; 4.72 A): 2 out of 8 assignments used, quality = 0.98: QE MET 83 + HA LEU 73 OK 97 100 98 100 2.9-5.4 8123/2.9=85...(13) HB3 ARG 74 + HA LEU 73 OK 23 71 58 57 4.7-5.9 996/3.6=33, ~2669=32, 1.8/2663=5 HG2 ARG 78 - HA LEU 73 far 0 100 0 - 6.1-11.0 HG2 ARG 70 - HA LEU 73 far 0 63 0 - 6.4-8.6 QB LEU 84 - HA LEU 73 far 0 89 0 - 6.8-8.9 HB2 LEU 86 - HA LEU 73 far 0 99 0 - 7.1-11.5 HB3 GLU 41 - HA LEU 73 far 0 76 0 - 8.5-12.4 QB ARG 48 - HA LEU 73 far 0 97 0 - 9.8-12.0 Violated in 0 structures by 0.00 A. Peak 2649 from c13no.peaks (0.97, 3.23, 57.48 ppm; 4.14 A): 1 out of 3 assignments used, quality = 1.00: ?HB3 LEU 73 + HA LEU 73 OK 100 100 100 100 2.2-3.0 1899=96, 753/3.0=91...(9) QD2 LEU 87 - HA LEU 73 poor 18 65 28 - 4.3-6.3 QD2 LEU 68 - HA LEU 73 far 0 100 0 - 8.4-11.0 Violated in 0 structures by 0.00 A. Peak 2650 from c13no.peaks (0.68, 3.23, 57.48 ppm; 3.95 A): 0 out of 2 assignments used, quality = 0.00: ?HB3 LEU 73 - HA LEU 73 lone 13 91 100 14 2.2-3.0 194/1853=14 QD1 LEU 86 - HA LEU 73 far 0 92 0 - 5.4-7.8 Violated in 0 structures by 0.00 A. Peak 2651 from c13no.peaks (4.14, 1.80, 29.25 ppm; 3.86 A): 1 out of 1 assignment used, quality = 0.99: HA ARG 74 + HB3 ARG 74 OK 99 99 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2652 from c13no.peaks (4.13, 1.92, 29.25 ppm; 3.82 A): 1 out of 4 assignments used, quality = 1.00: HA ARG 74 + HB2 ARG 74 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 PRO 112 - HB3 GLU 81 far 13 86 15 - 2.1-7.6 HD2 PRO 112 - HB3 GLU 113 far 0 75 0 - 5.9-6.0 HA ARG 74 - HB3 GLU 81 far 0 86 0 - 6.5-14.1 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 1 assignment used, quality = 0.99: HA ARG 74 + QD ARG 74 OK 99 99 100 100 1.9-4.2 4.3=93, 1265/2.1=92...(5) Violated in 1 structures by 0.01 A. Peak 2654 from c13no.peaks (4.14, 1.59, 27.31 ppm; 3.53 A): 1 out of 2 assignments used, quality = 0.99: HA ARG 74 + QG ARG 74 OK 99 99 100 100 2.0-3.2 3.4=100 HA PHE 50 - HG LEU 45 far 0 60 0 - 8.9-12.6 Violated in 0 structures by 0.00 A. Peak 2655 from c13no.peaks (3.65, 1.59, 27.31 ppm; 4.40 A): 1 out of 2 assignments used, quality = 0.43: HA ARG 70 + QG ARG 74 OK 43 57 93 82 3.4-5.2 3.6/286=55, 2610/4.2=32...(4) HA MET 83 - QG ARG 74 far 0 90 0 - 8.5-11.0 Violated in 6 structures by 0.10 A. Peak 2656 from c13no.peaks (3.20, 1.59, 27.31 ppm; 3.01 A): 1 out of 4 assignments used, quality = 1.00: QD ARG 74 + QG ARG 74 OK 100 100 100 100 2.0-2.1 2.1=100 HD2 ARG 44 - HG LEU 45 far 5 51 10 - 3.4-8.3 HD3 PRO 75 - QG ARG 74 far 2 85 3 - 3.4-5.2 HD2 ARG 44 - QG ARG 74 far 0 93 0 - 8.6-12.8 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 4 assignments used, quality = 0.00: HG2 GLU 41 - HG LEU 45 far 1 57 3 - 5.8-8.5 HB2 LEU 87 - HG LEU 45 far 0 60 0 - 6.9-14.0 HB2 LEU 87 - QG ARG 74 far 0 100 0 - 8.7-12.6 HG2 GLU 41 - QG ARG 74 far 0 99 0 - 9.4-13.1 Violated in 20 structures by 2.01 A. Peak 2658 from c13no.peaks (2.31, 3.19, 44.13 ppm; 4.50 A): 0 out of 2 assignments used, quality = 0.00: HG2 GLU 41 - QD ARG 74 far 0 100 0 - 8.5-12.3 HB2 LEU 87 - QD ARG 74 far 0 95 0 - 9.2-12.7 Violated in 20 structures by 5.09 A. Peak 2659 from c13no.peaks (1.59, 3.19, 44.13 ppm; 2.88 A): 1 out of 4 assignments used, quality = 1.00: QG ARG 74 + QD ARG 74 OK 100 100 100 100 2.0-2.1 2.1=100 QB ALA 43 - QD ARG 74 far 0 78 0 - 5.0-8.3 QG ARG 66 - QD ARG 74 far 0 100 0 - 7.7-11.9 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 9 assignments used, quality = 1.00: HB3 ARG 74 + QG ARG 74 OK 100 100 100 100 2.1-2.4 2.5=100 HB3 GLU 41 - HG LEU 45 far 1 58 3 - 3.5-7.8 QE MET 83 - QG ARG 74 far 0 63 0 - 3.9-7.6 QB ARG 48 - HG LEU 45 far 0 44 0 - 4.4-6.4 HG LEU 84 - QG ARG 74 far 0 89 0 - 6.3-8.9 HG LEU 87 - QG ARG 74 far 0 99 0 - 7.4-10.5 HG LEU 87 - HG LEU 45 far 0 58 0 - 8.6-12.7 HB3 GLU 41 - QG ARG 74 far 0 99 0 - 8.7-14.1 HG LEU 86 - QG ARG 74 far 0 100 0 - 9.6-13.6 Violated in 0 structures by 0.00 A. Peak 2661 from c13no.peaks (1.92, 1.59, 27.31 ppm; 3.07 A): 1 out of 4 assignments used, quality = 1.00: HB2 ARG 74 + QG ARG 74 OK 100 100 100 100 2.1-2.5 2.5=100 QB ARG 46 - HG LEU 45 far 7 60 13 - 3.2-6.7 HB3 GLU 81 - QG ARG 74 far 0 89 0 - 7.1-14.6 QB ARG 46 - QG ARG 74 far 0 100 0 - 9.2-13.5 Violated in 0 structures by 0.00 A. Peak 2662 from c13no.peaks (3.20, 1.80, 29.25 ppm; 3.71 A): 1 out of 5 assignments used, quality = 0.99: QD ARG 74 + HB3 ARG 74 OK 99 99 100 100 2.2-3.3 3.2=100 HD2 ARG 44 - HB3 GLU 41 far 11 74 15 - 2.8-7.6 HD2 ARG 70 - HB3 ARG 74 far 9 68 13 - 3.8-8.1 HD3 PRO 75 - HB3 ARG 74 far 7 73 10 - 3.3-5.0 QD ARG 74 - HB3 GLU 41 far 0 91 0 - 8.8-13.1 Violated in 0 structures by 0.00 A. Peak 2663 from c13no.peaks (3.21, 1.92, 29.25 ppm; 3.88 A): 1 out of 9 assignments used, quality = 0.96: QD ARG 74 + HB2 ARG 74 OK 96 96 100 100 1.9-3.3 3.2=100 HD3 PRO 75 - HB2 ARG 74 poor 15 60 25 - 2.8-5.1 HA LEU 73 - HB2 ARG 74 poor 10 63 63 25 4.1-6.0 ~2669=20, 2648/1.8=6 HD2 ARG 70 - HB2 ARG 74 poor 8 81 28 36 2.1-7.9 2606/4.0=25, 2592/4.8=14 HD3 PRO 75 - HB3 GLU 81 far 0 46 0 - 5.3-11.7 HA LEU 73 - HB3 GLU 81 far 0 48 0 - 7.2-15.2 HD2 ARG 70 - HB3 GLU 81 far 0 63 0 - 8.2-16.7 QD ARG 74 - HB3 GLU 81 far 0 79 0 - 8.6-15.5 HD2 ARG 44 - HB2 ARG 74 far 0 73 0 - 9.8-13.8 Violated in 0 structures by 0.00 A. Peak 2664 from c13no.peaks (1.59, 1.92, 29.25 ppm; 3.17 A): 1 out of 8 assignments used, quality = 1.00: QG ARG 74 + HB2 ARG 74 OK 100 100 100 100 2.1-2.5 2.5=100 QG ARG 66 - HB3 GLU 113 far 0 75 0 - 5.9-9.5 QB ALA 43 - HB2 ARG 74 far 0 78 0 - 6.3-10.1 QG ARG 66 - HB3 GLU 81 far 0 85 0 - 6.3-12.1 QG ARG 66 - HB2 ARG 74 far 0 100 0 - 6.8-12.6 QG ARG 74 - HB3 GLU 81 far 0 86 0 - 7.1-14.6 Violated in 0 structures by 0.00 A. Peak 2665 from c13no.peaks (1.59, 1.80, 29.25 ppm; 3.02 A): 1 out of 8 assignments used, quality = 1.00: QG ARG 74 + HB3 ARG 74 OK 100 100 100 100 2.1-2.4 2.5=100 HG LEU 45 - HB3 GLU 41 far 1 54 3 - 3.5-7.8 QB ALA 43 - HB3 GLU 41 far 0 68 0 - 6.1-6.9 QG ARG 66 - HB3 ARG 74 far 0 100 0 - 7.5-12.8 QB ALA 43 - HB3 ARG 74 far 0 78 0 - 7.7-10.3 QG ARG 74 - HB3 GLU 41 far 0 93 0 - 8.7-14.1 Violated in 0 structures by 0.00 A. Peak 2666 from c13no.peaks (1.92, 1.80, 29.25 ppm; 2.71 A): 1 out of 3 assignments used, quality = 1.00: HB2 ARG 74 + HB3 ARG 74 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 81 - HB3 ARG 74 far 0 89 0 - 6.5-15.4 QB ARG 46 - HB3 GLU 41 far 0 93 0 - 7.8-9.2 Violated in 0 structures by 0.00 A. Peak 2667 from c13no.peaks (1.80, 1.92, 29.25 ppm; 2.76 A): 1 out of 12 assignments used, quality = 1.00: HB3 ARG 74 + HB2 ARG 74 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 PRO 112 - HB3 GLU 81 far 3 65 5 - 3.0-9.7 QE MET 83 - HB2 ARG 74 far 0 63 0 - 4.0-8.6 HG LEU 84 - HB3 GLU 81 far 0 71 0 - 4.4-9.5 HG3 PRO 112 - HB3 GLU 113 far 0 56 0 - 4.9-5.3 QE MET 83 - HB3 GLU 81 far 0 48 0 - 6.1-8.7 HG LEU 86 - HB3 GLU 81 far 0 85 0 - 6.5-12.2 HB3 ARG 74 - HB3 GLU 81 far 0 85 0 - 6.5-15.4 HG LEU 84 - HB2 ARG 74 far 0 89 0 - 6.6-9.3 HG LEU 87 - HB2 ARG 74 far 0 99 0 - 8.4-11.6 HG LEU 87 - HB3 GLU 81 far 0 84 0 - 8.7-13.1 HG LEU 84 - HB3 GLU 113 far 0 61 0 - 9.8-13.6 Violated in 0 structures by 0.00 A. Peak 2668 from c13no.peaks (7.54, 3.19, 44.13 ppm; 5.33 A): 0 out of 0 assignments used, quality = 0.00: Peak 2669 from c13no.peaks (8.01, 3.19, 44.13 ppm; 5.03 A): 1 out of 2 assignments used, quality = 0.52: H LEU 73 + QD ARG 74 OK 52 89 100 58 4.0-5.3 289/5.2=53, ~2648=7, ~2663=4 H ARG 78 - QD ARG 74 far 0 87 0 - 6.0-9.2 Violated in 12 structures by 0.06 A. Peak 2670 from c13no.peaks (8.06, 4.13, 55.78 ppm; 3.80 A): 0 out of 1 assignment used, quality = 0.00: H LEU 84 - HA ARG 74 far 0 98 0 - 5.5-8.4 Violated in 20 structures by 3.85 A. Peak 2671 from c13no.peaks (7.36, 4.13, 55.78 ppm; 4.76 A): 1 out of 4 assignments used, quality = 0.61: H TRP 72 + HA ARG 74 OK 61 93 88 75 4.5-5.8 291/3.0=70, 237/1265=16 QE PHE 47 - HA ARG 74 far 0 98 0 - 8.6-11.2 H GLU 67 - HA ARG 74 far 0 63 0 - 8.7-10.7 HZ2 TRP 72 - HA ARG 74 far 0 100 0 - 8.9-10.1 Violated in 16 structures by 0.45 A. Peak 2672 from c13no.peaks (8.04, 1.80, 29.25 ppm; 3.79 A): 0 out of 2 assignments used, quality = 0.00: H ARG 78 - HB3 ARG 74 far 2 97 3 - 4.7-7.0 H LEU 84 - HB3 ARG 74 far 0 97 0 - 7.8-10.0 Violated in 20 structures by 2.25 A. Peak 2673 from c13no.peaks (8.03, 1.59, 27.31 ppm; 4.18 A): 0 out of 3 assignments used, quality = 0.00: H ARG 78 - QG ARG 74 far 2 100 3 - 4.8-7.9 H CYS 49 - HG LEU 45 far 0 60 0 - 5.4-8.4 H LEU 84 - QG ARG 74 far 0 83 0 - 7.4-9.1 Violated in 20 structures by 2.06 A. Peak 2674 from c13no.peaks (7.48, 1.59, 27.31 ppm; 5.12 A): 0 out of 0 assignments used, quality = 0.00: Peak 2675 from c13no.peaks (3.18, 4.00, 51.25 ppm; 3.53 A): 2 out of 3 assignments used, quality = 1.00: HD3 PRO 75 + HD2 PRO 75 OK 99 99 100 100 1.8-1.8 1.8=100 HD3 ARG 70 + HD2 PRO 75 OK 61 83 78 95 1.9-5.6 3.0/2682=43...(14) QD ARG 74 - HD2 PRO 75 poor 19 97 20 - 3.3-5.9 Violated in 0 structures by 0.00 A. Peak 2676 from c13no.peaks (1.54, 4.35, 64.12 ppm; 4.44 A): 1 out of 3 assignments used, quality = 0.65: HB3 ARG 78 + HA PRO 75 OK 65 96 75 91 3.3-5.8 1645/1643=68...(3) ?HB3 LEU 73 - HA PRO 75 far 7 57 13 - 5.1-7.1 HG3 ARG 70 - HA PRO 75 far 0 96 0 - 6.1-9.7 Violated in 7 structures by 0.42 A. Peak 2677 from c13no.peaks (1.82, 3.18, 51.25 ppm; 3.73 A): 1 out of 5 assignments used, quality = 0.84: HG LEU 84 + HD3 PRO 75 OK 84 100 88 96 3.2-5.3 2.1/8315=83, ~3006=46...(4) HB3 ARG 74 - HD3 PRO 75 far 8 76 10 - 3.3-5.0 HG LEU 87 - HD3 PRO 75 far 0 96 0 - 6.7-9.6 HG LEU 86 - HD3 PRO 75 far 0 92 0 - 8.1-12.1 HG3 PRO 112 - HD3 PRO 75 far 0 100 0 - 8.7-12.2 Violated in 18 structures by 0.43 A. Peak 2678 from c13no.peaks (1.53, 3.18, 51.25 ppm; 4.30 A): 2 out of 4 assignments used, quality = 0.82: HG3 ARG 70 + HD3 PRO 75 OK 72 100 73 100 2.8-6.4 2682/1.8=78...(14) ?HB3 LEU 73 + HD3 PRO 75 OK 36 58 73 86 2.6-7.7 997/2704=82, 213/2688=19 HB3 ARG 78 - HD3 PRO 75 far 0 100 0 - 5.9-9.2 HB3 LEU 68 - HD3 PRO 75 far 0 90 0 - 8.8-11.4 Violated in 2 structures by 0.02 A. Peak 2679 from c13no.peaks (1.27, 3.18, 51.25 ppm; 4.80 A): 2 out of 2 assignments used, quality = 0.90: HB2 LEU 73 + HD3 PRO 75 OK 77 95 85 96 2.4-7.2 1.8/2681=73, 4.6/2704=56...(5) ?HB3 LEU 73 + HD3 PRO 75 OK 56 91 83 74 2.6-7.7 998/2704=39, 752/2703=35...(5) Violated in 4 structures by 0.14 A. Peak 2680 from c13no.peaks (0.74, 3.18, 51.25 ppm; 3.96 A): 1 out of 3 assignments used, quality = 1.00: QD1 LEU 84 + HD3 PRO 75 OK 100 100 100 100 1.8-3.2 8315=100, 3006/1.8=84...(13) ?HB3 LEU 73 - HD3 PRO 75 poor 20 95 63 33 2.6-7.7 1003/2704=22...(4) QD1 LEU 87 - HD3 PRO 75 far 2 100 3 - 4.8-7.0 Violated in 0 structures by 0.00 A. Peak 2681 from c13no.peaks (0.93, 3.18, 51.25 ppm; 5.08 A): 1 out of 2 assignments used, quality = 0.82: ?HB3 LEU 73 + HD3 PRO 75 OK 82 100 85 96 2.6-7.7 999/2704=86, 753/2703=42...(6) QG1 VAL 88 - HD3 PRO 75 far 0 68 0 - 7.1-9.3 Violated in 6 structures by 0.31 A. Peak 2682 from c13no.peaks (1.53, 4.00, 51.25 ppm; 4.25 A): 1 out of 4 assignments used, quality = 0.85: HG3 ARG 70 + HD2 PRO 75 OK 85 100 85 100 2.2-5.8 2572/3006=59...(14) ?HB3 LEU 73 - HD2 PRO 75 poor 15 58 25 - 4.2-7.3 HB3 ARG 78 - HD2 PRO 75 far 0 100 0 - 6.5-9.8 HB3 LEU 68 - HD2 PRO 75 far 0 90 0 - 9.6-11.9 Violated in 11 structures by 0.44 A. Peak 2683 from c13no.peaks (0.75, 4.00, 51.25 ppm; 4.15 A): 1 out of 3 assignments used, quality = 0.93: QD1 LEU 84 + HD2 PRO 75 OK 93 93 100 100 2.0-4.7 3006=93, 8315/1.8=90...(12) ?HB3 LEU 73 - HD2 PRO 75 poor 19 96 20 - 4.2-7.3 QD1 LEU 87 - HD2 PRO 75 far 0 93 0 - 6.1-8.5 Violated in 3 structures by 0.05 A. Peak 2684 from c13no.peaks (1.82, 4.00, 51.25 ppm; 3.83 A): 1 out of 5 assignments used, quality = 0.61: HB3 ARG 74 + HD2 PRO 75 OK 61 76 100 80 2.0-4.7 4.8=52, 4.0/313=49, 1012/310=20 HG LEU 84 - HD2 PRO 75 far 2 100 3 - 3.2-7.0 HG LEU 87 - HD2 PRO 75 far 0 96 0 - 8.1-10.9 HG LEU 86 - HD2 PRO 75 far 0 92 0 - 8.9-13.8 HG3 PRO 112 - HD2 PRO 75 far 0 100 0 - 9.4-13.4 Violated in 18 structures by 0.42 A. Peak 2685 from c13no.peaks (2.00, 4.00, 51.25 ppm; 3.60 A): 3 out of 5 assignments used, quality = 1.00: QG PRO 75 + HD2 PRO 75 OK 98 98 100 100 2.2-2.2 2.2=100 QB ARG 70 + HD2 PRO 75 OK 81 89 93 99 1.9-4.8 2.5/2687=50, 2.5/2682=49...(16) QB GLU 76 + HD2 PRO 75 OK 41 100 48 87 3.9-5.2 3.2/310=40, 1731/1735=31...(8) HB2 GLU 81 - HD2 PRO 75 far 0 87 0 - 5.6-12.6 QB GLN 82 - HD2 PRO 75 far 0 100 0 - 8.0-11.0 Violated in 0 structures by 0.00 A. Peak 2686 from c13no.peaks (2.09, 4.00, 51.25 ppm; 3.78 A): 1 out of 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 GLU 67 - HD2 PRO 75 far 0 60 0 - 7.1-9.5 QB GLU 85 - HD2 PRO 75 far 0 57 0 - 8.8-11.5 HG3 PRO 40 - HD2 PRO 75 far 0 87 0 - 9.5-12.8 Violated in 0 structures by 0.00 A. Peak 2687 from c13no.peaks (3.62, 4.00, 51.25 ppm; 4.19 A): 1 out of 1 assignment used, quality = 1.00: HA ARG 70 + HD2 PRO 75 OK 100 100 100 100 2.0-4.5 2688/1.8=77...(11) Violated in 1 structures by 0.01 A. Peak 2688 from c13no.peaks (3.62, 3.18, 51.25 ppm; 4.12 A): 1 out of 1 assignment used, quality = 0.98: HA ARG 70 + HD3 PRO 75 OK 98 99 100 100 2.0-3.8 2996/8315=74...(13) Violated in 0 structures by 0.00 A. Peak 2689 from c13no.peaks (4.00, 3.18, 51.25 ppm; 3.47 A): 1 out of 4 assignments used, quality = 1.00: HD2 PRO 75 + HD3 PRO 75 OK 100 100 100 100 1.8-1.8 1.8=100 HA GLN 71 - HD3 PRO 75 far 0 76 0 - 5.6-7.8 HB3 SER 79 - HD3 PRO 75 far 0 100 0 - 7.3-10.0 HB3 SER 111 - HD3 PRO 75 far 0 99 0 - 9.0-14.5 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 1 assignment used, quality = 0.00: HB2 SER 111 - HD3 PRO 75 far 0 100 0 - 10.0-15.1 Violated in 20 structures by 8.77 A. Peak 2691 from c13no.peaks (4.31, 4.00, 51.25 ppm; 3.74 A): 0 out of 0 assignments used, quality = 0.00: Peak 2692 from c13no.peaks (1.87, 4.35, 64.12 ppm; 3.45 A): 0 out of 2 assignments used, quality = 0.00: HB2 LYS 80 - HA PRO 75 far 0 100 0 - 4.4-7.4 QB ARG 66 - HA PRO 75 far 0 99 0 - 7.3-10.2 Violated in 20 structures by 2.56 A. Peak 2693 from c13no.peaks (1.81, 4.35, 64.12 ppm; 3.52 A): 0 out of 5 assignments used, quality = 0.00: HG LEU 84 - HA PRO 75 far 7 95 8 - 3.9-7.3 HB3 ARG 74 - HA PRO 75 far 0 99 0 - 4.8-5.3 HG LEU 87 - HA PRO 75 far 0 100 0 - 7.7-10.8 HG LEU 86 - HA PRO 75 far 0 100 0 - 8.4-12.1 HG3 PRO 112 - HA PRO 75 far 0 90 0 - 9.4-13.8 Violated in 20 structures by 1.07 A. Peak 2694 from c13no.peaks (0.90, 4.35, 64.12 ppm; 3.96 A): 1 out of 5 assignments used, quality = 0.82: QG2 VAL 77 + HA PRO 75 OK 82 95 98 89 3.0-4.4 1738/2714=47...(6) QG1 VAL 77 - HA PRO 75 far 0 100 0 - 5.4-6.5 QD2 LEU 86 - HA PRO 75 far 0 98 0 - 5.7-10.3 QG1 VAL 88 - HA PRO 75 far 0 99 0 - 8.6-11.4 Violated in 2 structures by 0.12 A. Peak 2695 from c13no.peaks (0.75, 4.35, 64.12 ppm; 4.48 A): 1 out of 3 assignments used, quality = 0.98: QD1 LEU 84 + HA PRO 75 OK 98 98 100 100 3.2-4.3 3007=97, 2697/2.2=82...(6) ?HB3 LEU 73 - HA PRO 75 far 12 96 13 - 5.1-7.1 QD1 LEU 87 - HA PRO 75 far 0 98 0 - 5.5-8.9 Violated in 0 structures by 0.00 A. Peak 2696 from c13no.peaks (1.87, 2.09, 32.40 ppm; 3.06 A): 1 out of 2 assignments used, quality = 0.38: HB2 LYS 80 + QB PRO 75 OK 38 100 65 58 2.5-4.7 3.3/2879=26...(4) QB ARG 66 - QB PRO 75 far 0 99 0 - 4.9-7.9 Violated in 18 structures by 0.82 A. Peak 2697 from c13no.peaks (0.75, 2.09, 32.40 ppm; 4.03 A): 1 out of 5 assignments used, quality = 0.98: QD1 LEU 84 + QB PRO 75 OK 98 98 100 100 1.9-3.5 8315/2.9=77, 3007/2.2=71...(7) ?HB3 LEU 73 - QB PRO 75 far 2 96 3 - 4.2-7.8 QD1 LEU 87 - QB PRO 75 far 0 98 0 - 5.1-7.8 QD2 LEU 89 - QB PRO 75 far 0 97 0 - 9.1-12.6 QD1 LEU 65 - QB PRO 75 far 0 100 0 - 9.4-12.0 Violated in 0 structures by 0.00 A. Peak 2698 from c13no.peaks (4.35, 1.99, 27.63 ppm; 4.41 A): 1 out of 2 assignments used, quality = 1.00: HA PRO 75 + QG PRO 75 OK 100 100 100 100 3.5-3.5 3.5=100 HA GLN 107 - HG LEU 93 far 0 73 0 - 8.6-12.1 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 105 - HG LEU 93 poor 16 58 38 74 3.8-7.0 ~3295=29, ~3301=27...(5) HA PRO 112 - HG LEU 93 far 2 73 3 - 4.6-10.0 HA PHE 92 - HG LEU 93 far 0 94 0 - 5.0-7.0 HA GLN 71 - QG PRO 75 far 0 76 0 - 5.7-8.6 HB3 SER 79 - QG PRO 75 far 0 100 0 - 6.0-8.4 HB3 SER 111 - QG PRO 75 far 0 99 0 - 7.3-12.8 HA ILE 100 - HG LEU 93 far 0 94 0 - 7.9-11.3 HB3 SER 111 - HG LEU 93 far 0 95 0 - 8.4-13.7 HA PRO 112 - QG PRO 75 far 0 78 0 - 9.9-13.7 Violated in 0 structures by 0.00 A. Peak 2701 from c13no.peaks (3.19, 2.09, 32.40 ppm; 4.73 A): 1 out of 3 assignments used, quality = 0.97: HD3 PRO 75 + QB PRO 75 OK 97 97 100 100 2.9-2.9 2.9=100 HD3 ARG 70 - QB PRO 75 poor 16 71 23 - 4.8-8.4 QD ARG 74 - QB PRO 75 far 0 99 0 - 5.8-7.5 Violated in 0 structures by 0.00 A. Peak 2702 from c13no.peaks (3.18, 1.99, 27.63 ppm; 4.25 A): 2 out of 3 assignments used, quality = 1.00: HD3 PRO 75 + QG PRO 75 OK 99 99 100 100 2.2-2.2 2.2=100 HD3 ARG 70 + QG PRO 75 OK 40 83 50 96 3.0-6.9 ~2682=38, 2675/2.2=33...(14) QD ARG 74 - QG PRO 75 far 7 97 8 - 4.9-6.9 Violated in 0 structures by 0.00 A. Peak 2703 from c13no.peaks (7.99, 3.18, 51.25 ppm; 5.05 A): 1 out of 1 assignment used, quality = 0.80: H LEU 73 + HD3 PRO 75 OK 80 100 83 97 4.1-6.6 290/2704=76, 4.0/2681=56...(5) Violated in 17 structures by 0.38 A. Peak 2704 from c13no.peaks (8.35, 3.18, 51.25 ppm; 4.10 A): 1 out of 1 assignment used, quality = 1.00: H ARG 74 + HD3 PRO 75 OK 100 100 100 100 2.4-4.4 313/1.8=89, 4.8=62...(14) Violated in 2 structures by 0.02 A. Peak 2705 from c13no.peaks (9.82, 3.18, 51.25 ppm; 5.35 A): 1 out of 1 assignment used, quality = 0.97: H GLU 76 + HD3 PRO 75 OK 97 97 100 100 3.9-4.8 310/1.8=93, 2719/2.2=86...(8) Violated in 0 structures by 0.00 A. Peak 2706 from c13no.peaks (8.35, 4.00, 51.25 ppm; 4.10 A): 1 out of 1 assignment used, quality = 1.00: H ARG 74 + HD2 PRO 75 OK 100 100 100 100 2.8-4.4 313=100, 2704/1.8=76...(12) Violated in 2 structures by 0.02 A. Peak 2707 from c13no.peaks (7.99, 4.00, 51.25 ppm; 4.79 A): 0 out of 1 assignment used, quality = 0.00: H LEU 73 - HD2 PRO 75 far 2 100 3 - 5.1-6.9 Violated in 20 structures by 1.46 A. Peak 2714 from c13no.peaks (8.05, 4.35, 64.12 ppm; 4.14 A): 1 out of 2 assignments used, quality = 0.72: H ARG 78 + HA PRO 75 OK 72 83 98 89 2.7-3.2 1738/2694=54, 296/3.5=46...(4) H LEU 84 - HA PRO 75 far 7 100 8 - 4.8-6.1 Violated in 1 structures by 0.05 A. Peak 2715 from c13no.peaks (7.90, 4.35, 64.12 ppm; 5.12 A): 0 out of 0 assignments used, quality = 0.00: Peak 2716 from c13no.peaks (8.38, 4.35, 64.12 ppm; 4.57 A): 0 out of 0 assignments used, quality = 0.00: Peak 2717 from c13no.peaks (9.82, 4.35, 64.12 ppm; 4.55 A): 1 out of 1 assignment used, quality = 0.97: H GLU 76 + HA PRO 75 OK 97 97 100 100 2.3-3.3 3.5=100 Violated in 0 structures by 0.00 A. Peak 2718 from c13no.peaks (8.14, 1.99, 27.63 ppm; 3.72 A): 1 out of 2 assignments used, quality = 0.97: H LEU 93 + HG LEU 93 OK 97 97 100 100 1.7-4.2 767/2.1=74, 766/2.1=71...(12) H LEU 62 - HG LEU 93 far 0 85 0 - 9.6-12.9 Violated in 12 structures by 0.16 A. Peak 2719 from c13no.peaks (9.82, 1.99, 27.63 ppm; 4.74 A): 1 out of 1 assignment used, quality = 0.99: H GLU 76 + QG PRO 75 OK 99 100 100 100 3.0-4.4 4.8=100 Violated in 0 structures by 0.00 A. Peak 2720 from c13no.peaks (0.89, 1.17, 28.28 ppm; 2.84 A): 2 out of 6 assignments used, quality = 1.00: QD1 ILE 100 + HG13 ILE 100 OK 99 99 100 100 2.1-2.1 2.1=100 QG2 ILE 100 + HG13 ILE 100 OK 92 95 100 98 2.1-3.2 3.2=70, 3.2/424=30...(17) QD1 LEU 122 - HG13 ILE 100 far 4 87 5 - 1.9-6.2 QD2 LEU 122 - HG13 ILE 100 far 4 85 5 - 1.9-7.9 QQG VAL 104 - HG13 ILE 100 far 2 92 3 - 3.5-5.5 QD2 LEU 118 - HG13 ILE 100 far 0 63 0 - 6.4-9.9 Violated in 0 structures by 0.00 A. Peak 2722 from c13no.peaks (1.57, 0.88, 12.75 ppm; 2.82 A): 1 out of 3 assignments used, quality = 1.00: HG12 ILE 100 + QD1 ILE 100 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 122 - QD1 ILE 100 far 12 99 13 - 3.0-5.8 QB ALA 63 - QD1 ILE 100 far 0 68 0 - 9.8-12.2 Violated in 0 structures by 0.00 A. Peak 2723 from c13no.peaks (1.17, 0.88, 12.75 ppm; 2.85 A): 1 out of 1 assignment used, quality = 0.99: HG13 ILE 100 + QD1 ILE 100 OK 99 99 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 2724 from c13no.peaks (0.76, 0.88, 12.75 ppm; 2.57 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 65 - QD1 ILE 100 far 0 98 0 - 7.6-9.6 QD2 LEU 89 - QD1 ILE 100 far 0 71 0 - 7.7-10.3 Violated in 20 structures by 5.66 A. Peak 2725 from c13no.peaks (2.06, 0.88, 12.75 ppm; 3.24 A): 1 out of 7 assignments used, quality = 0.75: QB GLU 99 + QD1 ILE 100 OK 75 85 95 93 2.1-4.5 ~2230=30, 4.0/3488=30...(13) HB2 GLN 101 - QD1 ILE 100 far 0 99 0 - 4.2-5.5 HB2 GLU 125 - QD1 ILE 100 far 0 99 0 - 4.2-10.1 HB3 PRO 58 - QD1 ILE 100 far 0 97 0 - 4.3-8.0 HG3 GLN 101 - QD1 ILE 100 far 0 96 0 - 5.4-7.6 QG PRO 126 - QD1 ILE 100 far 0 100 0 - 6.9-11.9 QB GLN 105 - QD1 ILE 100 far 0 57 0 - 8.0-8.7 Violated in 3 structures by 0.10 A. Peak 2726 from c13no.peaks (2.29, 0.88, 12.75 ppm; 3.39 A): 2 out of 5 assignments used, quality = 0.99: HG2 PRO 97 + QD1 ILE 100 OK 97 97 100 100 1.8-2.3 2.3/2728=63, 3386/2.1=50...(23) HB VAL 119 + QD1 ILE 100 OK 52 73 83 85 1.9-5.6 231/3485=37, 3.0/2730=36...(8) QG GLU 125 - QD1 ILE 100 far 0 97 0 - 4.9-9.8 HB2 PRO 126 - QD1 ILE 100 far 0 87 0 - 7.2-14.2 QB GLN 107 - QD1 ILE 100 far 0 100 0 - 8.3-10.2 Violated in 0 structures by 0.00 A. Peak 2727 from c13no.peaks (2.59, 0.88, 12.75 ppm; 4.48 A): 1 out of 1 assignment used, quality = 0.97: HB2 PRO 97 + QD1 ILE 100 OK 97 97 100 100 3.1-3.8 3396=97, 3.0/2728=82...(21) 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 3 assignments used, quality = 1.00: HD3 PRO 97 + QD1 ILE 100 OK 100 100 100 100 1.7-3.5 1.8/2731=51, 2.3/2726=41...(24) QD ARG 103 - QD1 ILE 100 far 15 99 15 - 3.7-7.9 QD ARG 124 - QD1 ILE 100 far 0 89 0 - 5.7-8.9 Violated in 2 structures by 0.01 A. Peak 2729 from c13no.peaks (3.32, 0.88, 12.75 ppm; 3.82 A): 1 out of 1 assignment used, quality = 0.98: QD ARG 123 + QD1 ILE 100 OK 98 100 100 98 2.2-3.5 4026=73, 2.2/4039=43...(14) Violated in 0 structures by 0.00 A. Peak 2730 from c13no.peaks (3.50, 0.88, 12.75 ppm; 4.44 A): 1 out of 1 assignment used, quality = 0.87: HA VAL 119 + QD1 ILE 100 OK 87 92 100 95 3.0-4.6 ~3953=42, 3948/3472=40...(10) Violated in 3 structures by 0.01 A. Peak 2731 from c13no.peaks (3.82, 0.88, 12.75 ppm; 3.64 A): 2 out of 8 assignments used, quality = 1.00: HD2 PRO 97 + QD1 ILE 100 OK 100 100 100 100 2.0-3.9 1.8/2728=80, 3412=67...(24) HA GLU 54 + QD1 ILE 100 OK 26 92 43 67 2.8-5.7 49/3485=39, 2184/3486=28...(4) HD3 PRO 98 - QD1 ILE 100 far 0 85 0 - 5.0-5.9 QA GLY 128 - QD1 ILE 100 far 0 78 0 - 5.5-14.4 HD3 PRO 58 - QD1 ILE 100 far 0 100 0 - 5.7-7.8 HA VAL 104 - QD1 ILE 100 far 0 85 0 - 7.2-9.4 HD2 PRO 126 - QD1 ILE 100 far 0 99 0 - 7.4-11.8 HA3 GLY 94 - QD1 ILE 100 far 0 63 0 - 8.8-10.3 Violated in 7 structures by 0.06 A. Peak 2732 from c13no.peaks (4.02, 0.88, 12.75 ppm; 3.49 A): 1 out of 2 assignments used, quality = 0.98: HA ILE 100 + QD1 ILE 100 OK 98 99 100 100 2.6-3.9 424/2.1=60, 4.2=60...(17) HA PHE 92 - QD1 ILE 100 far 0 68 0 - 6.6-9.8 Violated in 5 structures by 0.07 A. Peak 2734 from c13no.peaks (4.02, 1.17, 28.28 ppm; 3.81 A): 1 out of 1 assignment used, quality = 0.93: HA ILE 100 + HG13 ILE 100 OK 93 93 100 100 2.3-4.2 3.9=94, 2732/2.1=76...(17) Violated in 12 structures by 0.22 A. Peak 2736 from c13no.peaks (9.83, 4.19, 58.83 ppm; 3.86 A): 1 out of 1 assignment used, quality = 1.00: H GLU 76 + HA GLU 76 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2737 from c13no.peaks (9.83, 2.39, 36.37 ppm; 4.62 A): 1 out of 1 assignment used, quality = 1.00: H GLU 76 + HG2 GLU 76 OK 100 100 100 100 2.4-3.5 1005=97, 1011/1.8=90...(8) Violated in 0 structures by 0.00 A. Peak 2738 from c13no.peaks (9.83, 1.99, 28.30 ppm; 4.18 A): 1 out of 1 assignment used, quality = 1.00: H GLU 76 + QB GLU 76 OK 100 100 100 100 2.1-2.8 3.2=100 Violated in 0 structures by 0.00 A. Peak 2740 from c13no.peaks (2.28, 2.28, 36.37 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 76 + HG3 GLU 76 OK 100 100 - 100 QG GLU 125 + QG GLU 125 OK 62 62 - 100 Peak 2741 from c13no.peaks (9.83, 2.28, 36.37 ppm; 4.65 A): 1 out of 1 assignment used, quality = 1.00: H GLU 76 + HG3 GLU 76 OK 100 100 100 100 2.0-4.2 1011=99, 1005/1.8=90...(8) Violated in 0 structures by 0.00 A. Peak 2743 from c13no.peaks (2.29, 4.19, 58.83 ppm; 3.40 A): 1 out of 1 assignment used, quality = 0.99: HG3 GLU 76 + HA GLU 76 OK 99 100 100 99 3.1-3.8 3.7=78, 1.8/2744=69...(7) Violated in 19 structures by 0.19 A. Peak 2744 from c13no.peaks (2.39, 4.19, 58.83 ppm; 3.50 A): 1 out of 2 assignments used, quality = 0.99: HG2 GLU 76 + HA GLU 76 OK 99 99 100 99 2.3-3.7 2748=88, 1.8/2743=75...(8) HG2 GLU 81 - HA GLU 76 far 0 73 0 - 6.9-13.7 Violated in 19 structures by 0.17 A. Peak 2745 from c13no.peaks (2.29, 1.99, 28.30 ppm; 3.28 A): 1 out of 2 assignments used, quality = 1.00: HG3 GLU 76 + QB GLU 76 OK 100 100 100 100 2.1-2.3 2.5=100 HG2 PRO 40 - QB GLU 76 far 0 81 0 - 9.0-13.4 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 2.4-2.4 2.5=100 HG2 GLU 81 - QB GLU 76 far 0 73 0 - 5.3-13.6 Violated in 0 structures by 0.00 A. Peak 2747 from c13no.peaks (4.20, 2.28, 36.37 ppm; 3.96 A): 1 out of 4 assignments used, quality = 1.00: HA GLU 76 + HG3 GLU 76 OK 100 100 100 100 3.1-3.8 3.7=100 HA ARG 103 - QG GLU 125 far 0 71 0 - 7.2-12.8 HA LEU 118 - QG GLU 125 far 0 81 0 - 7.5-10.7 HA GLU 67 - HG3 GLU 76 far 0 92 0 - 9.9-15.7 Violated in 0 structures by 0.00 A. Peak 2748 from c13no.peaks (4.20, 2.39, 36.37 ppm; 3.64 A): 1 out of 1 assignment used, quality = 1.00: HA GLU 76 + HG2 GLU 76 OK 100 100 100 100 2.3-3.7 2744=99, 2743/1.8=79...(8) Violated in 17 structures by 0.04 A. Peak 2749 from c13no.peaks (2.39, 2.28, 36.37 ppm; 2.40 A): 1 out of 3 assignments used, quality = 0.99: HG2 GLU 76 + HG3 GLU 76 OK 99 99 100 100 1.8-1.8 1.8=100 HB2 PRO 98 - QG GLU 125 far 0 81 0 - 6.4-18.3 HG2 GLU 81 - HG3 GLU 76 far 0 73 0 - 8.3-16.5 Violated in 0 structures by 0.00 A. Peak 2750 from c13no.peaks (2.29, 2.39, 36.37 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: HG3 GLU 76 + HG2 GLU 76 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 PRO 40 - HG2 GLU 76 far 0 81 0 - 9.8-13.8 Violated in 0 structures by 0.00 A. Peak 2753 from c13no.peaks (0.89, 2.28, 36.37 ppm; 3.58 A): 2 out of 9 assignments used, quality = 1.00: QG2 VAL 77 + HG3 GLU 76 OK 99 100 100 99 2.9-4.1 8159=66, 1731/2.5=61...(9) QG1 VAL 77 + HG3 GLU 76 OK 78 93 85 98 2.7-4.7 2779/1.8=79, 2.1/8159=52...(7) QD2 LEU 122 - QG GLU 125 lone 0 60 45 0 2.4-7.0 QD1 LEU 122 - QG GLU 125 far 0 62 0 - 4.6-8.3 QD1 ILE 100 - QG GLU 125 far 0 78 0 - 4.9-9.8 QG2 ILE 100 - QG GLU 125 far 0 76 0 - 4.9-8.7 QQG VAL 104 - QG GLU 125 far 0 68 0 - 8.3-11.1 QD2 LEU 118 - QG GLU 125 far 0 50 0 - 8.6-11.0 Violated in 2 structures by 0.01 A. Peak 2754 from c13no.peaks (0.89, 2.39, 36.37 ppm; 3.55 A): 2 out of 4 assignments used, quality = 1.00: QG2 VAL 77 + HG2 GLU 76 OK 99 100 100 99 1.9-3.3 2.1/2779=66, 8159/1.8=62...(9) QG1 VAL 77 + HG2 GLU 76 OK 92 93 100 98 2.4-3.1 2779=79, ~8159=38...(8) QD2 LEU 86 - HG2 GLU 76 far 0 100 0 - 9.4-14.5 Violated in 0 structures by 0.00 A. Peak 2755 from c13no.peaks (7.78, 2.28, 36.37 ppm; 4.74 A): 1 out of 2 assignments used, quality = 1.00: H VAL 77 + HG3 GLU 76 OK 100 100 100 100 3.3-4.2 1015/1.8=90, 1017/2.5=89...(6) H ARG 123 - QG GLU 125 far 6 62 10 - 4.7-7.7 Violated in 0 structures by 0.00 A. Peak 2756 from c13no.peaks (7.79, 1.99, 28.30 ppm; 4.70 A): 1 out of 1 assignment used, quality = 0.97: H VAL 77 + QB GLU 76 OK 97 97 100 100 1.8-3.8 3.9=100 Violated in 0 structures by 0.00 A. Peak 2757 from c13no.peaks (7.79, 4.19, 58.83 ppm; 4.06 A): 1 out of 1 assignment used, quality = 0.97: H VAL 77 + HA GLU 76 OK 97 97 100 100 3.2-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 2759 from c13no.peaks (8.03, 2.19, 34.56 ppm; 3.88 A): 1 out of 2 assignments used, quality = 1.00: H ARG 78 + HB VAL 77 OK 100 100 100 100 3.5-3.8 1024=100, 1027/2.1=82...(7) H LEU 84 - HB VAL 77 far 0 83 0 - 9.3-11.2 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 6 assignments used, quality = 1.00: QD PHE 92 + QG1 VAL 88 OK 100 100 100 100 3.2-4.8 147/8196=86...(10) HZ PHE 92 - QG1 VAL 88 far 0 62 0 - 6.5-7.9 H PHE 50 - QG1 VAL 88 far 0 70 0 - 7.6-9.8 HE22 GLN 59 - QG1 VAL 88 far 0 99 0 - 7.7-9.5 H LEU 96 - QG1 VAL 88 far 0 91 0 - 8.4-9.4 HE22 GLN 107 - QG1 VAL 88 far 0 82 0 - 9.6-13.6 Violated in 0 structures by 0.00 A. Peak 2761 from c13no.peaks (7.22, 0.90, 21.81 ppm; 4.75 A): 1 out of 1 assignment used, quality = 0.32: QD PHE 47 + QG1 VAL 88 OK 32 84 38 100 4.7-6.3 8237/2.1=96, ~316=62...(10) Violated in 20 structures by 1.08 A. Peak 2762 from c13no.peaks (7.37, 0.90, 21.81 ppm; 4.50 A): 2 out of 7 assignments used, quality = 1.00: QE PHE 47 + QG1 VAL 88 OK 99 99 100 100 3.1-4.6 2.2/8203=87, 316/2.1=86...(20) H GLU 67 + QG1 VAL 88 OK 32 93 35 100 4.5-6.4 952/8199=72, 3.6/2430=63...(10) HH2 TRP 72 - QG1 VAL 88 far 0 73 0 - 7.3-9.6 HZ2 TRP 72 - QG1 VAL 88 far 0 98 0 - 7.5-10.6 H TRP 72 - QG1 VAL 77 far 0 63 0 - 9.1-11.2 HZ2 TRP 72 - QG1 VAL 77 far 0 98 0 - 9.2-13.2 H TRP 72 - QG1 VAL 88 far 0 62 0 - 9.4-10.3 Violated in 3 structures by 0.02 A. Peak 2763 from c13no.peaks (7.79, 0.90, 21.81 ppm; 3.75 A): 1 out of 3 assignments used, quality = 0.97: H VAL 77 + QG1 VAL 77 OK 97 97 100 100 3.2-3.5 1737/2.1=83, 4.0=80...(11) H GLY 94 - QG1 VAL 88 far 0 88 0 - 6.5-7.9 H ALA 61 - QG1 VAL 88 far 0 100 0 - 7.2-9.1 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 5 assignments used, quality = 0.87: H ARG 78 + QG1 VAL 77 OK 87 87 100 100 4.1-4.4 1738/2.1=81, 4.3=77...(10) H LEU 84 - QG1 VAL 88 far 0 100 0 - 5.1-7.0 H CYS 49 - QG1 VAL 88 far 0 88 0 - 8.7-10.6 H LEU 84 - QG1 VAL 77 far 0 100 0 - 9.2-10.8 H ARG 108 - QG1 VAL 88 far 0 62 0 - 9.9-12.1 Violated in 20 structures by 0.37 A. Peak 2765 from c13no.peaks (8.53, 0.90, 21.81 ppm; 4.00 A): 1 out of 5 assignments used, quality = 0.70: H LEU 89 + QG1 VAL 88 OK 70 70 100 100 1.7-3.1 4.1=93, 3159/2.1=62...(12) H SER 79 - QG1 VAL 77 far 0 99 0 - 5.3-7.4 H LEU 68 - QG1 VAL 88 far 0 82 0 - 5.7-7.6 H ALA 116 - QG1 VAL 88 far 0 65 0 - 6.0-6.9 H SER 79 - QG1 VAL 88 far 0 98 0 - 9.4-12.3 Violated in 0 structures by 0.00 A. Peak 2766 from c13no.peaks (8.53, 0.88, 20.20 ppm; 5.44 A): 1 out of 1 assignment used, quality = 0.99: H SER 79 + QG2 VAL 77 OK 99 99 100 100 3.3-6.0 1036=94, 1035/1729=89...(8) Violated in 14 structures by 0.23 A. Peak 2767 from c13no.peaks (8.66, 0.90, 21.81 ppm; 4.01 A): 1 out of 1 assignment used, quality = 0.97: H ARG 66 + QG1 VAL 88 OK 97 97 100 100 2.1-4.4 945=92, 944/2.1=73...(23) Violated in 6 structures by 0.06 A. Peak 2768 from c13no.peaks (8.97, 0.90, 21.81 ppm; 3.71 A): 1 out of 1 assignment used, quality = 0.97: H VAL 88 + QG1 VAL 88 OK 97 97 100 100 2.0-3.8 4.0=78, 3161/2.1=77...(16) Violated in 3 structures by 0.01 A. Peak 2769 from c13no.peaks (9.15, 0.90, 21.81 ppm; 4.82 A): 1 out of 1 assignment used, quality = 1.00: H PHE 92 + QG1 VAL 88 OK 100 100 100 100 3.2-4.6 1169=84, 413/1159=71...(12) Violated in 0 structures by 0.00 A. Peak 2770 from c13no.peaks (9.83, 0.90, 21.81 ppm; 4.82 A): 1 out of 1 assignment used, quality = 1.00: H GLU 76 + QG1 VAL 77 OK 100 100 100 100 4.5-5.3 1741/2.1=87, 294/2763=77...(8) Violated in 10 structures by 0.04 A. Peak 2771 from c13no.peaks (7.02, 4.42, 62.23 ppm; 4.47 A): 0 out of 0 assignments used, quality = 0.00: Peak 2772 from c13no.peaks (7.79, 4.42, 62.23 ppm; 3.99 A): 1 out of 1 assignment used, quality = 0.97: H VAL 77 + HA VAL 77 OK 97 97 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2773 from c13no.peaks (8.04, 4.42, 62.23 ppm; 4.11 A): 1 out of 2 assignments used, quality = 0.87: H ARG 78 + HA VAL 77 OK 87 87 100 100 3.4-3.5 3.6=100 H LEU 84 - HA VAL 77 far 0 100 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 2774 from c13no.peaks (7.79, 2.19, 34.56 ppm; 3.82 A): 1 out of 1 assignment used, quality = 0.97: H VAL 77 + HB VAL 77 OK 97 97 100 100 2.9-3.7 1016=95, 1737/2.1=85...(10) Violated in 1 structures by 0.00 A. Peak 2775 from c13no.peaks (1.78, 2.19, 34.56 ppm; 3.66 A): 1 out of 3 assignments used, quality = 0.87: HG2 ARG 78 + HB VAL 77 OK 87 90 100 97 2.3-4.2 2.9/2776=47, ~2786=37...(10) QE MET 83 - HB VAL 77 far 5 97 5 - 4.3-8.3 HB3 ARG 74 - HB VAL 77 far 2 95 3 - 3.9-9.4 Violated in 6 structures by 0.11 A. Peak 2776 from c13no.peaks (1.52, 2.19, 34.56 ppm; 4.22 A): 1 out of 3 assignments used, quality = 0.97: HB3 ARG 78 + HB VAL 77 OK 97 100 98 100 3.6-4.9 1729/2.1=89, 2.9/2775=72...(8) HB3 LYS 80 - HB VAL 77 far 0 71 0 - 9.9-11.9 Violated in 14 structures by 0.36 A. Peak 2777 from c13no.peaks (2.35, 0.88, 20.20 ppm; 3.64 A): 0 out of 1 assignment used, quality = 0.00: HB2 LEU 87 - QG2 VAL 77 far 0 71 0 - 9.0-12.7 Violated in 20 structures by 7.82 A. Peak 2778 from c13no.peaks (2.21, 0.90, 21.81 ppm; 2.75 A): 1 out of 7 assignments used, quality = 0.81: HB VAL 77 + QG1 VAL 77 OK 81 81 100 100 2.1-2.1 2.1=100 HG3 GLU 113 - QG1 VAL 88 far 0 95 0 - 5.3-7.8 HG3 GLU 81 - QG1 VAL 88 far 0 98 0 - 6.3-9.6 HB2 MET 83 - QG1 VAL 88 far 0 98 0 - 6.8-8.9 HB2 MET 83 - QG1 VAL 77 far 0 99 0 - 6.8-9.3 HG3 GLU 81 - QG1 VAL 77 far 0 99 0 - 7.1-12.5 HG3 PRO 58 - QG1 VAL 88 far 0 88 0 - 8.7-10.1 Violated in 0 structures by 0.00 A. Peak 2779 from c13no.peaks (2.37, 0.90, 21.81 ppm; 3.10 A): 1 out of 7 assignments used, quality = 0.75: HG2 GLU 76 + QG1 VAL 77 OK 75 85 98 90 2.4-3.1 ~8159=28, 1015/2763=25...(9) HG2 GLU 85 - QG1 VAL 88 poor 15 77 20 - 3.3-6.8 HG2 GLU 114 - QG1 VAL 88 far 0 77 0 - 6.4-8.0 HB2 PRO 58 - QG1 VAL 88 far 0 70 0 - 7.1-8.8 HG2 GLU 67 - QG1 VAL 88 far 0 99 0 - 7.2-9.3 HG3 GLU 60 - QG1 VAL 88 far 0 93 0 - 9.0-11.3 HG2 GLN 101 - QG1 VAL 88 far 0 99 0 - 9.2-11.4 Violated in 4 structures by 0.01 A. Peak 2780 from c13no.peaks (2.60, 1.70, 32.61 ppm; 5.16 A): 1 out of 1 assignment used, quality = 0.95: HG2 MET 83 + HB2 ARG 78 OK 95 97 98 100 2.7-5.5 2946/1.8=94, ~2953=72...(9) Violated in 1 structures by 0.32 A. Peak 2781 from c13no.peaks (2.76, 1.53, 32.61 ppm; 5.33 A): 1 out of 2 assignments used, quality = 0.97: HD3 ARG 78 + HB3 ARG 78 OK 97 97 100 100 2.3-4.1 3.9=100 QB PRO 40 - HB3 ARG 78 far 0 68 0 - 8.1-15.0 Violated in 0 structures by 0.00 A. Peak 2782 from c13no.peaks (1.71, 1.53, 32.61 ppm; 3.98 A): 1 out of 2 assignments used, quality = 1.00: HB2 ARG 78 + HB3 ARG 78 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2783 from c13no.peaks (2.35, 1.53, 32.61 ppm; 5.50 A): 0 out of 1 assignment used, quality = 0.00: HB2 LEU 87 - HB3 ARG 78 far 0 71 0 - 9.5-15.3 Violated in 20 structures by 7.35 A. Peak 2784 from c13no.peaks (3.06, 1.53, 32.61 ppm; 5.43 A): 1 out of 2 assignments used, quality = 1.00: HD2 ARG 78 + HB3 ARG 78 OK 100 100 100 100 2.6-3.9 3.9=100 HE2 LYS 80 - HB3 ARG 78 far 2 78 3 - 5.8-10.3 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 2.4-3.0 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 4 assignments used, quality = 0.97: QG2 VAL 77 + HG3 ARG 78 OK 97 97 100 100 2.9-4.4 1729/2.9=76, 1730/1.8=75...(13) QG1 VAL 77 - HG3 ARG 78 far 7 99 8 - 3.7-6.5 QD2 LEU 86 - HG3 ARG 78 far 0 99 0 - 6.8-10.6 Violated in 4 structures by 0.01 A. Peak 2787 from c13no.peaks (4.64, 1.48, 30.22 ppm; 4.55 A): 1 out of 1 assignment used, quality = 0.99: HA ARG 78 + HG3 ARG 78 OK 99 99 100 100 2.7-4.1 4.1=100 Violated in 0 structures by 0.00 A. Peak 2788 from c13no.peaks (4.72, 1.48, 30.22 ppm; 4.99 A): 0 out of 0 assignments used, quality = 0.00: Peak 2789 from c13no.peaks (4.65, 1.77, 30.22 ppm; 4.80 A): 1 out of 1 assignment used, quality = 0.89: HA ARG 78 + HG2 ARG 78 OK 89 89 100 100 2.9-3.8 4.1=100 Violated in 0 structures by 0.00 A. Peak 2790 from c13no.peaks (4.74, 1.77, 30.22 ppm; 4.42 A): 0 out of 2 assignments used, quality = 0.00: HA HIS 51 - HB3 GLU 53 far 0 58 0 - 6.6-8.6 HA PRO 97 - HB3 GLU 53 far 0 56 0 - 8.2-11.2 Violated in 20 structures by 2.93 A. Peak 2791 from c13no.peaks (1.78, 1.48, 30.22 ppm; 3.37 A): 2 out of 7 assignments used, quality = 0.93: HG2 ARG 78 + HG3 ARG 78 OK 90 90 100 100 1.8-1.8 1.8=100 QE MET 83 + HG3 ARG 78 OK 27 97 30 93 2.2-6.8 1645/2.9=54, 1642/3.0=42...(13) HB3 ARG 74 - HG3 ARG 78 far 0 95 0 - 6.3-10.9 QB LEU 84 - HG3 ARG 78 far 0 60 0 - 6.3-10.8 HG LEU 86 - HG3 ARG 78 far 0 81 0 - 7.4-12.5 HB2 LEU 86 - HG3 ARG 78 far 0 83 0 - 7.4-14.1 HG LEU 87 - HG3 ARG 78 far 0 73 0 - 8.8-13.5 Violated in 0 structures by 0.00 A. Peak 2792 from c13no.peaks (2.19, 1.48, 30.22 ppm; 5.30 A): 1 out of 1 assignment used, quality = 1.00: HB VAL 77 + HG3 ARG 78 OK 100 100 100 100 3.7-5.6 2775/1.8=100...(10) Violated in 4 structures by 0.04 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 2.3-2.9 3.0=100 QB PRO 40 - HG3 ARG 78 far 0 68 0 - 7.5-14.0 HB3 TRP 72 - HG3 ARG 78 far 0 100 0 - 9.5-16.2 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 - 7.2-11.4 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 3 assignments used, quality = 0.99: HD3 ARG 78 + HD2 ARG 78 OK 99 99 100 100 1.8-1.8 1.8=100 QB TYR 52 - HD2 ARG 66 far 0 67 0 - 9.2-11.2 HB3 TRP 72 - HD2 ARG 78 far 0 89 0 - 9.8-17.4 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 7 assignments used, quality = 0.95: 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 53 97 58 95 2.8-7.7 1642/1.8=70, 1645/3.9=50...(11) HB3 ARG 74 - HD3 ARG 78 far 0 95 0 - 6.0-11.3 HB2 LEU 86 - HD3 ARG 78 far 0 83 0 - 6.1-13.8 QB LEU 84 - HD3 ARG 78 far 0 60 0 - 6.6-11.9 HG LEU 87 - HD3 ARG 78 far 0 73 0 - 7.6-14.9 HG LEU 86 - HD3 ARG 78 far 0 81 0 - 7.8-13.7 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 3 assignments used, quality = 1.00: HB2 ARG 78 + HD3 ARG 78 OK 100 100 100 100 2.2-3.8 3.9=100 HB3 LEU 87 - HD3 ARG 78 far 0 90 0 - 9.8-16.3 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 2.3-2.9 3.0=100 ?HB3 LEU 73 - HD3 ARG 78 far 2 66 3 - 4.3-12.6 HB3 LYS 80 - HD3 ARG 78 far 0 85 0 - 6.1-11.8 Violated in 0 structures by 0.00 A. Peak 2800 from c13no.peaks (1.53, 2.77, 43.48 ppm; 3.98 A): 1 out of 3 assignments used, quality = 1.00: HB3 ARG 78 + HD3 ARG 78 OK 100 100 100 100 2.3-4.1 3.9=100 ?HB3 LEU 73 - HD3 ARG 78 far 1 58 3 - 4.3-12.6 HG3 ARG 70 - HD3 ARG 78 far 0 100 0 - 9.2-15.7 Violated in 8 structures by 0.03 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 10 98 10 - 4.9-11.4 ?HB3 LEU 73 - HD3 ARG 78 far 2 91 3 - 4.3-12.6 Violated in 19 structures by 2.92 A. Peak 2802 from c13no.peaks (0.89, 2.77, 43.48 ppm; 4.80 A): 2 out of 4 assignments used, quality = 0.98: QG2 VAL 77 + HD3 ARG 78 OK 97 97 100 100 2.9-5.2 2786/3.0=75, 1729/3.9=74...(10) QG1 VAL 77 + HD3 ARG 78 OK 29 99 30 99 4.7-7.0 ~2775=54, 4.3/1021=52...(9) QD2 LEU 86 - HD3 ARG 78 far 5 99 5 - 4.9-11.2 ?HB3 LEU 73 - HD3 ARG 78 far 2 100 3 - 4.3-12.6 Violated in 3 structures by 0.02 A. Peak 2803 from c13no.peaks (2.14, 3.06, 43.48 ppm; 4.99 A): 3 out of 15 assignments used, quality = 0.88: HG3 MET 83 + HD2 ARG 78 OK 63 99 65 98 2.4-8.0 3.3/1642=74, 2953/3.9=64...(8) QB GLU 67 + HD2 ARG 66 OK 45 46 100 99 3.6-5.5 2235/2.5=69, ~2456=50...(7) QB GLU 67 + HD3 ARG 66 OK 38 48 80 99 4.3-6.0 2235/2.5=69, ~2456=50...(8) QB GLU 85 - HD3 ARG 66 far 1 50 3 - 5.6-11.5 QB GLU 85 - HD2 ARG 66 far 0 48 0 - 7.0-11.0 HB3 GLN 64 - HD2 ARG 66 far 0 68 0 - 7.0-8.6 HB3 GLN 64 - HD3 ARG 66 far 0 70 0 - 7.3-9.7 QB GLU 85 - HD2 ARG 78 far 0 81 0 - 7.6-12.2 QB GLU 114 - HD3 ARG 66 far 0 34 0 - 7.7-12.2 HB2 LEU 68 - HD2 ARG 66 far 0 51 0 - 8.3-10.5 HB2 LEU 68 - HD3 ARG 66 far 0 53 0 - 8.5-10.8 QB GLU 114 - HD2 ARG 66 far 0 32 0 - 8.7-12.0 HB2 GLU 60 - HD2 ARG 66 far 0 53 0 - 9.2-10.4 HB2 GLU 60 - HD3 ARG 66 far 0 55 0 - 9.3-11.8 QB GLN 71 - HD2 ARG 66 far 0 68 0 - 9.9-12.0 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 12 assignments used, quality = 0.95: HG2 ARG 78 + HD2 ARG 78 OK 90 90 100 100 2.2-3.0 3.0=100 QE MET 83 + HD2 ARG 78 OK 44 97 48 95 3.3-8.2 1642=68, 1645/3.9=44...(11) QB LEU 84 - HD3 ARG 66 far 3 35 8 - 3.9-7.6 QB LEU 84 - HD2 ARG 66 far 0 34 0 - 5.2-7.3 HB3 ARG 74 - HD2 ARG 78 far 0 95 0 - 6.1-11.5 HB2 LEU 86 - HD2 ARG 78 far 0 83 0 - 6.4-14.7 QB LEU 84 - HD2 ARG 78 far 0 60 0 - 6.6-11.8 QE MET 83 - HD3 ARG 66 far 0 65 0 - 7.6-12.6 HG LEU 86 - HD2 ARG 78 far 0 81 0 - 7.9-13.9 HG LEU 87 - HD2 ARG 78 far 0 73 0 - 8.1-15.4 QE MET 83 - HD2 ARG 66 far 0 62 0 - 8.6-12.0 HG LEU 87 - HD3 ARG 66 far 0 45 0 - 9.3-12.3 Violated in 0 structures by 0.00 A. Peak 2805 from c13no.peaks (1.48, 3.06, 43.48 ppm; 3.80 A): 1 out of 7 assignments used, quality = 1.00: HG3 ARG 78 + HD2 ARG 78 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 LYS 80 - HD3 ARG 66 far 0 53 0 - 4.9-10.5 HB3 LYS 80 - HD2 ARG 66 far 0 51 0 - 6.0-12.2 HB3 LYS 80 - HD2 ARG 78 far 0 85 0 - 6.9-11.2 Violated in 0 structures by 0.00 A. Peak 2806 from c13no.peaks (1.53, 3.06, 43.48 ppm; 3.64 A): 2 out of 12 assignments used, quality = 1.00: HB3 ARG 78 + HD2 ARG 78 OK 100 100 100 100 2.6-3.9 3.9=83, 1.8/2807=71...(11) QB ALA 63 + HD2 ARG 66 OK 26 54 90 52 3.1-4.7 ~2421=31, 2.1/2422=18, ~2418=16 QB ALA 63 - HD3 ARG 66 poor 17 57 30 - 3.2-5.6 HG3 ARG 70 - HD2 ARG 66 far 0 67 0 - 6.9-10.6 HG3 ARG 70 - HD3 ARG 66 far 0 70 0 - 7.0-9.7 HB3 LEU 68 - HD2 ARG 66 far 0 54 0 - 8.4-10.8 QB ALA 117 - HD3 ARG 66 far 0 66 0 - 8.6-12.3 QB ALA 117 - HD2 ARG 66 far 0 63 0 - 8.9-11.8 HB3 LEU 68 - HD3 ARG 66 far 0 57 0 - 9.1-10.9 Violated in 0 structures by 0.00 A. Peak 2807 from c13no.peaks (1.71, 3.06, 43.48 ppm; 3.74 A): 1 out of 8 assignments used, quality = 1.00: HB2 ARG 78 + HD2 ARG 78 OK 100 100 100 100 2.0-3.7 3.9=89, 2816/3.0=73...(9) QB GLN 91 - HD3 ARG 66 far 0 50 0 - 8.3-10.9 QB GLN 91 - HD2 ARG 66 far 0 48 0 - 8.5-10.4 HG LEU 89 - HD2 ARG 66 far 0 39 0 - 8.5-13.5 HB3 LEU 87 - HD3 ARG 66 far 0 58 0 - 9.4-14.0 HG LEU 89 - HD3 ARG 66 far 0 41 0 - 9.7-13.7 HB3 LEU 87 - HD2 ARG 66 far 0 56 0 - 9.8-14.3 Violated in 0 structures by 0.00 A. Peak 2808 from c13no.peaks (0.89, 3.06, 43.48 ppm; 4.47 A): 4 out of 12 assignments used, quality = 0.96: QG2 VAL 77 + HD2 ARG 78 OK 83 97 85 100 2.5-5.4 2786/3.0=67, 1730/3.0=67...(11) QG1 VAL 88 + HD3 ARG 66 OK 45 65 70 100 3.7-6.2 8198/2.5=82, 3147/3.2=79...(12) QG1 VAL 88 + HD2 ARG 66 OK 43 62 70 100 3.7-6.1 8198/2.5=82, 3147/3.2=79...(15) QG1 VAL 77 + HD2 ARG 78 OK 34 99 35 98 4.1-7.5 4.3/1020=47, ~2775=47...(9) QD2 LEU 86 - HD2 ARG 78 far 2 99 3 - 5.1-11.4 QQG VAL 104 - HD3 ARG 66 far 0 45 0 - 9.1-12.7 QD2 LEU 86 - HD3 ARG 66 far 0 69 0 - 9.1-13.6 QQG VAL 104 - HD2 ARG 66 far 0 43 0 - 9.6-12.3 QD2 LEU 86 - HD2 ARG 66 far 0 66 0 - 9.8-13.7 Violated in 2 structures by 0.01 A. Peak 2809 from c13no.peaks (0.68, 3.06, 43.48 ppm; 4.50 A): 0 out of 4 assignments used, quality = 0.00: QD1 LEU 86 - HD2 ARG 78 far 2 98 3 - 5.3-11.1 Violated in 20 structures by 2.63 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): 1 out of 1 assignment used, quality = 0.35: HA MET 83 + HD3 ARG 78 OK 35 89 58 69 3.6-9.4 ~1067=55, 8130/2797=23 Violated in 14 structures by 1.78 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 - 7.0-10.6 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 2.3-2.8 2.9=100 QG ARG 108 - HB3 GLU 353 far 0 77 0 - 7.9-50.2 HG3 ARG 70 - HG2 ARG 78 far 0 100 0 - 8.8-13.9 HB2 LEU 96 - HB3 GLU 53 far 0 71 0 - 9.7-12.1 QB ALA 63 - HB3 GLU 53 far 0 63 0 - 9.8-11.5 Violated in 0 structures by 0.00 A. Peak 2816 from c13no.peaks (1.71, 1.77, 30.22 ppm; 2.83 A): 1 out of 3 assignments used, quality = 0.98: HB2 ARG 78 + HG2 ARG 78 OK 98 100 100 98 2.9-3.0 2.9=91, 3.0/272=34...(9) HB3 ARG 108 - HB3 GLU 353 far 0 77 0 - 7.8-67.9 Violated in 20 structures by 0.17 A. Peak 2817 from c13no.peaks (0.89, 1.77, 30.22 ppm; 3.99 A): 2 out of 7 assignments used, quality = 0.99: QG2 VAL 77 + HG2 ARG 78 OK 97 97 100 100 1.8-3.0 2.1/2775=70, 1729/2.9=69...(13) QG1 VAL 77 + HG2 ARG 78 OK 69 99 70 100 2.9-5.2 2.1/2775=70, 2.1/1730=61...(12) QD2 LEU 86 - HG2 ARG 78 far 0 99 0 - 6.7-10.6 QD1 ILE 100 - HB3 GLU 53 far 0 65 0 - 6.9-9.7 QG2 ILE 100 - HB3 GLU 53 far 0 77 0 - 8.5-11.2 HB3 LEU 96 - HB3 GLU 53 far 0 50 0 - 9.5-12.2 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 3 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 - 5.7-6.6 QB PRO 40 - HG2 ARG 78 far 0 68 0 - 7.8-13.6 Violated in 0 structures by 0.00 A. Peak 2819 from c13no.peaks (3.07, 1.77, 30.22 ppm; 4.23 A): 1 out of 2 assignments used, quality = 1.00: HD2 ARG 78 + HG2 ARG 78 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 80 - HG2 ARG 78 far 0 95 0 - 7.3-11.1 Violated in 0 structures by 0.00 A. Peak 2820 from c13no.peaks (1.53, 1.70, 32.61 ppm; 3.98 A): 1 out of 2 assignments used, quality = 1.00: HB3 ARG 78 + HB2 ARG 78 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2821 from c13no.peaks (1.48, 1.70, 32.61 ppm; 4.01 A): 1 out of 3 assignments used, quality = 1.00: HG3 ARG 78 + HB2 ARG 78 OK 100 100 100 100 2.2-2.8 2.9=100 HB3 LYS 80 - HB2 ARG 78 far 0 85 0 - 7.3-9.0 Violated in 0 structures by 0.00 A. Peak 2822 from c13no.peaks (1.78, 1.53, 32.61 ppm; 4.03 A): 2 out of 5 assignments used, quality = 1.00: HG2 ARG 78 + HB3 ARG 78 OK 99 99 100 100 2.3-2.8 2.9=100 QE MET 83 + HB3 ARG 78 OK 62 100 63 100 2.0-6.6 1645=89, 1642/3.9=50...(16) HB3 ARG 74 - HB3 ARG 78 far 0 78 0 - 5.5-10.3 QB LEU 84 - HB3 ARG 78 far 0 83 0 - 7.4-10.3 HB2 LEU 86 - HB3 ARG 78 far 0 97 0 - 8.1-13.3 Violated in 0 structures by 0.00 A. Peak 2823 from c13no.peaks (2.60, 1.53, 32.61 ppm; 5.29 A): 1 out of 2 assignments used, quality = 0.95: HG2 MET 83 + HB3 ARG 78 OK 95 97 98 100 1.9-5.8 3.3/1645=87, 2780/1.8=84...(10) HB2 CYS 69 - HB3 ARG 78 far 0 100 0 - 9.0-15.2 Violated in 1 structures by 0.37 A. Peak 2824 from c13no.peaks (8.03, 1.53, 32.61 ppm; 4.77 A): 1 out of 2 assignments used, quality = 1.00: H ARG 78 + HB3 ARG 78 OK 100 100 100 100 2.6-3.5 4.1=100 H LEU 84 - HB3 ARG 78 far 4 87 5 - 5.5-9.0 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 1.9-3.4 4.7=100 Violated in 0 structures by 0.00 A. Peak 2826 from c13no.peaks (8.03, 1.70, 32.61 ppm; 4.66 A): 1 out of 2 assignments used, quality = 1.00: H ARG 78 + HB2 ARG 78 OK 100 100 100 100 3.8-4.0 4.1=100 H LEU 84 - HB2 ARG 78 far 0 87 0 - 6.0-8.1 Violated in 0 structures by 0.00 A. Peak 2827 from c13no.peaks (8.55, 1.70, 32.61 ppm; 5.40 A): 1 out of 1 assignment used, quality = 0.96: H SER 79 + HB2 ARG 78 OK 96 96 100 100 1.6-1.9 4.7=100 Violated in 0 structures by 0.00 A. Peak 2828 from c13no.peaks (7.81, 1.70, 32.61 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 2829 from c13no.peaks (8.03, 1.77, 30.22 ppm; 4.43 A): 1 out of 2 assignments used, quality = 1.00: H ARG 78 + HG2 ARG 78 OK 100 100 100 100 2.1-3.2 1026/2.9=80, 3.0/272=78...(15) H LEU 84 - HG2 ARG 78 far 0 87 0 - 6.2-9.1 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 = 0.96: H SER 79 + HG2 ARG 78 OK 96 96 100 100 2.8-4.6 1035/2.9=76, 4.9=74...(8) H GLU 60 - HB3 GLU 53 far 0 50 0 - 9.0-10.4 Violated in 7 structures by 0.03 A. Peak 2831 from c13no.peaks (8.04, 1.48, 30.22 ppm; 4.62 A): 1 out of 2 assignments used, quality = 0.96: H ARG 78 + HG3 ARG 78 OK 96 96 100 100 2.8-4.4 4.9=83, 1026/2.9=81...(13) H LEU 84 - HG3 ARG 78 far 12 98 13 - 4.9-9.3 Violated in 0 structures by 0.00 A. Peak 2832 from c13no.peaks (7.79, 1.48, 30.22 ppm; 5.50 A): 1 out of 1 assignment used, quality = 0.93: H VAL 77 + HG3 ARG 78 OK 93 93 100 100 4.2-5.6 1019/2.9=86...(5) Violated in 14 structures by 0.07 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 2.2-4.4 4.9=100 Violated in 0 structures by 0.00 A. Peak 2834 from c13no.peaks (8.43, 1.48, 30.22 ppm; 5.22 A): 0 out of 0 assignments used, quality = 0.00: Peak 2835 from c13no.peaks (8.04, 3.06, 43.48 ppm; 5.47 A): 1 out of 4 assignments used, quality = 0.96: H ARG 78 + HD2 ARG 78 OK 96 96 100 100 4.0-5.1 1020=95, 1021/1.8=90...(14) H LEU 84 - HD2 ARG 78 poor 20 98 20 - 4.6-10.4 H LEU 84 - HD3 ARG 66 far 0 67 0 - 7.3-11.3 H LEU 84 - HD2 ARG 66 far 0 64 0 - 8.7-11.2 Violated in 0 structures by 0.00 A. Peak 2836 from c13no.peaks (7.86, 3.06, 43.48 ppm; 5.50 A): 1 out of 10 assignments used, quality = 0.21: H GLN 82 + HD2 ARG 78 OK 21 99 23 95 4.0-9.4 322/1029=71, 338/1067=71 H GLU 85 - HD3 ARG 66 far 1 58 3 - 5.9-11.2 H GLU 114 - HD3 ARG 66 far 1 39 3 - 5.8-10.7 H GLU 85 - HD2 ARG 78 far 0 90 0 - 7.0-12.4 H GLU 114 - HD2 ARG 66 far 0 37 0 - 7.1-10.5 H GLU 85 - HD2 ARG 66 far 0 56 0 - 7.6-10.6 H GLN 82 - HD3 ARG 66 far 0 68 0 - 7.9-13.5 H GLN 82 - HD2 ARG 66 far 0 66 0 - 9.1-13.9 HE21 GLN 71 - HD3 ARG 66 far 0 68 0 - 9.7-12.7 HE21 GLN 71 - HD2 ARG 66 far 0 66 0 - 9.7-12.3 Violated in 17 structures by 2.27 A. Peak 2837 from c13no.peaks (8.04, 2.77, 43.48 ppm; 5.50 A): 1 out of 2 assignments used, quality = 0.96: H ARG 78 + HD3 ARG 78 OK 96 96 100 100 3.5-5.0 1021=95, 1020/1.8=92...(12) H LEU 84 - HD3 ARG 78 poor 18 98 25 74 4.8-10.5 3.6/2812=68, 1647/2797=20 Violated in 0 structures by 0.00 A. Peak 2838 from c13no.peaks (8.55, 2.77, 43.48 ppm; 5.50 A): 1 out of 1 assignment used, quality = 0.96: H SER 79 + HD3 ARG 78 OK 96 96 100 100 2.8-4.9 1029/1.8=92, 1030=91...(8) Violated in 0 structures by 0.00 A. Peak 2839 from c13no.peaks (8.55, 3.06, 43.48 ppm; 5.50 A): 1 out of 3 assignments used, quality = 0.96: H SER 79 + HD2 ARG 78 OK 96 96 100 100 2.1-5.3 1029=95, 1030/1.8=93...(11) H GLU 60 - HD2 ARG 66 far 0 43 0 - 7.8-9.1 H GLU 60 - HD3 ARG 66 far 0 45 0 - 8.3-10.5 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 - 6.7-9.6 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 3 assignments used, quality = 0.99: HB3 SER 79 + HB2 SER 79 OK 99 99 100 100 1.8-1.8 1.8=100 HB3 SER 111 - HB2 SER 79 far 0 97 0 - 7.2-13.2 HD2 PRO 75 - HB2 SER 79 far 0 100 0 - 8.1-10.7 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 HD2 PRO 75 - HA SER 79 far 0 100 0 - 6.3-9.0 HB3 SER 111 - HA SER 79 far 0 97 0 - 8.4-14.6 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 2.3-4.3 4.1=100 Violated in 0 structures by 0.00 A. Peak 2846 from c13no.peaks (8.71, 4.00, 65.81 ppm; 5.42 A): 1 out of 1 assignment used, quality = 0.98: H GLU 81 + HB3 SER 79 OK 98 99 100 99 2.9-4.8 346=88, 334/4.1=76...(5) Violated in 0 structures by 0.00 A. Peak 2847 from c13no.peaks (8.55, 4.00, 65.81 ppm; 4.49 A): 1 out of 1 assignment used, quality = 0.99: H SER 79 + HB3 SER 79 OK 99 99 100 100 2.1-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 2848 from c13no.peaks (1.17, 1.50, 33.50 ppm; 4.05 A): 1 out of 2 assignments used, quality = 1.00: HG3 LYS 80 + HB3 LYS 80 OK 100 100 100 100 2.2-3.0 3.0=100 ?HB3 LEU 73 - HB3 LYS 80 far 2 97 3 - 4.7-10.2 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 5 assignments used, quality = 1.00: QD1 LEU 84 + HB3 LYS 80 OK 100 100 100 100 2.0-4.8 2860/1.8=84, 2861/3.0=74...(12) ?HB3 LEU 73 - HB3 LYS 80 far 2 95 3 - 4.7-10.2 QD1 LEU 87 - HB3 LYS 80 far 0 100 0 - 6.2-8.9 QD2 LEU 89 - HB3 LYS 80 far 0 100 0 - 7.8-13.7 QD1 LEU 65 - HB3 LYS 80 far 0 96 0 - 9.1-13.4 Violated in 0 structures by 0.00 A. Peak 2850 from c13no.peaks (1.88, 1.50, 33.50 ppm; 3.55 A): 1 out of 2 assignments used, quality = 1.00: HB2 LYS 80 + HB3 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 QB ARG 66 - HB3 LYS 80 far 9 90 10 - 3.2-8.4 Violated in 0 structures by 0.00 A. Peak 2851 from c13no.peaks (1.76, 1.50, 33.50 ppm; 3.60 A): 3 out of 8 assignments used, quality = 0.91: QD LYS 80 + HB3 LYS 80 OK 76 76 100 100 2.2-3.3 3.3=100 QB LEU 84 + HB3 LYS 80 OK 51 98 58 90 1.9-5.9 2.3/2849=39, ~2860=31...(11) QE MET 83 + HB3 LYS 80 OK 24 98 30 81 2.2-7.9 8127/3.0=63...(3) HG2 ARG 70 - HB3 LYS 80 far 0 83 0 - 4.7-11.2 HG2 ARG 78 - HB3 LYS 80 far 0 100 0 - 7.0-10.6 HB2 LEU 86 - HB3 LYS 80 far 0 100 0 - 8.4-12.6 HB2 LEU 62 - HB3 LYS 80 far 0 96 0 - 9.9-15.8 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; 4.56 A): 1 out of 5 assignments used, quality = 0.74: QD1 LEU 84 + QD LYS 80 OK 74 100 75 98 3.9-6.1 2860/3.3=59, 2849/3.3=56...(8) QD2 LEU 89 - QD LYS 80 far 0 100 0 - 7.0-13.7 QD1 LEU 87 - QD LYS 80 far 0 100 0 - 7.4-9.5 QD1 LEU 65 - QD LYS 80 far 0 96 0 - 8.7-13.0 Violated in 18 structures by 0.59 A. Peak 2854 from c13no.peaks (1.74, 1.17, 27.95 ppm; 3.69 A): 2 out of 8 assignments used, quality = 1.00: QD LYS 80 + HG3 LYS 80 OK 100 100 100 100 2.1-2.5 2.5=100 QB LEU 84 + HG3 LYS 80 OK 37 96 50 76 2.3-6.4 ~2853=28, ~2860=24...(6) HG2 ARG 70 - HG3 LYS 80 far 0 100 0 - 4.6-13.2 HG2 ARG 78 - HG3 LYS 80 far 0 71 0 - 5.6-11.4 HB2 LEU 62 - HG3 LYS 80 far 0 98 0 - 7.7-15.4 HG LEU 89 - HG3 LYS 80 far 0 96 0 - 7.9-16.8 HB2 LEU 86 - HG3 LYS 80 far 0 81 0 - 8.8-12.9 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 2.1-3.9 3.9=100 Violated in 0 structures by 0.00 A. Peak 2856 from c13no.peaks (3.08, 1.62, 27.95 ppm; 4.75 A): 1 out of 3 assignments used, quality = 1.00: HE2 LYS 80 + HG2 LYS 80 OK 100 100 100 100 2.0-3.6 3.9=100 HD2 ARG 66 - HG2 LYS 80 far 0 97 0 - 6.1-13.3 HD2 ARG 78 - HG2 LYS 80 far 0 92 0 - 6.8-10.9 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 2.4-4.3 4.8=100 HD2 ARG 66 - HB3 LYS 80 far 5 97 5 - 6.0-12.2 HD2 ARG 78 - HB3 LYS 80 far 0 92 0 - 6.9-11.2 Violated in 0 structures by 0.00 A. Peak 2858 from c13no.peaks (2.99, 1.50, 33.50 ppm; 5.15 A): 1 out of 1 assignment used, quality = 1.00: HE3 LYS 80 + HB3 LYS 80 OK 100 100 100 100 2.6-4.4 4.8=100 Violated in 0 structures by 0.00 A. Peak 2859 from c13no.peaks (1.17, 1.87, 33.50 ppm; 4.14 A): 1 out of 2 assignments used, quality = 1.00: HG3 LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2860 from c13no.peaks (0.74, 1.87, 33.50 ppm; 4.66 A): 1 out of 5 assignments used, quality = 1.00: QD1 LEU 84 + HB2 LYS 80 OK 100 100 100 100 2.4-5.3 2849/1.8=75...(12) ?HB3 LEU 73 - HB2 LYS 80 far 2 95 3 - 5.5-11.6 QD1 LEU 87 - HB2 LYS 80 far 0 100 0 - 5.9-8.3 QD2 LEU 89 - HB2 LYS 80 far 0 100 0 - 7.3-13.3 QD1 LEU 65 - HB2 LYS 80 far 0 96 0 - 8.5-12.1 Violated in 9 structures by 0.22 A. Peak 2861 from c13no.peaks (0.74, 3.79, 61.68 ppm; 4.37 A): 1 out of 5 assignments used, quality = 1.00: QD1 LEU 84 + HA LYS 80 OK 100 100 100 100 1.7-3.6 1636/8127=68...(16) QD1 LEU 87 - HA LYS 80 far 5 100 5 - 5.0-7.4 QD2 LEU 89 - HA LYS 80 far 0 100 0 - 8.4-12.7 QD1 LEU 65 - HA LYS 80 far 0 96 0 - 9.9-12.3 Violated in 1 structures by 0.02 A. Peak 2862 from c13no.peaks (1.74, 2.98, 42.52 ppm; 3.51 A): 1 out of 5 assignments used, quality = 1.00: QD LYS 80 + HE3 LYS 80 OK 100 100 100 100 2.1-2.5 2.5=100 QB LEU 84 - HE3 LYS 80 far 0 96 0 - 4.9-8.3 HG2 ARG 70 - HE3 LYS 80 far 0 100 0 - 6.6-12.5 HG2 ARG 78 - HE3 LYS 80 far 0 71 0 - 7.0-11.6 Violated in 0 structures by 0.00 A. Peak 2863 from c13no.peaks (1.62, 2.98, 42.52 ppm; 3.86 A): 1 out of 2 assignments used, quality = 1.00: HG2 LYS 80 + HE3 LYS 80 OK 100 100 100 100 2.1-3.9 3.9=94, 2870/1.8=76...(9) Violated in 3 structures by 0.01 A. Peak 2864 from c13no.peaks (1.88, 2.98, 42.52 ppm; 4.27 A): 1 out of 3 assignments used, quality = 1.00: HB2 LYS 80 + HE3 LYS 80 OK 100 100 100 100 1.8-4.3 2868/1.8=78, 1.8/2872=76...(14) QB ARG 66 - HE3 LYS 80 far 0 90 0 - 5.9-10.8 HB3 PRO 109 - HE3 LYS 80 far 0 98 0 - 9.0-18.7 Violated in 3 structures by 0.00 A. Peak 2865 from c13no.peaks (1.16, 2.98, 42.52 ppm; 4.11 A): 1 out of 2 assignments used, quality = 0.99: HG3 LYS 80 + HE3 LYS 80 OK 99 99 100 100 2.2-4.1 3.9=100 Violated in 1 structures by 0.00 A. Peak 2866 from c13no.peaks (3.08, 2.98, 42.52 ppm; 2.80 A): 1 out of 3 assignments used, quality = 1.00: HE2 LYS 80 + HE3 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 HD2 ARG 78 - HE3 LYS 80 far 0 92 0 - 6.5-11.8 HD2 ARG 66 - HE3 LYS 80 far 0 97 0 - 7.0-14.8 Violated in 0 structures by 0.00 A. Peak 2867 from c13no.peaks (2.99, 3.08, 42.52 ppm; 2.86 A): 1 out of 1 assignment used, quality = 1.00: HE3 LYS 80 + HE2 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2868 from c13no.peaks (1.88, 3.08, 42.52 ppm; 4.22 A): 1 out of 3 assignments used, quality = 1.00: HB2 LYS 80 + HE2 LYS 80 OK 100 100 100 100 2.0-4.2 1.8/2871=77, 2864/1.8=76...(15) QB ARG 66 - HE2 LYS 80 far 0 90 0 - 5.2-10.9 HB3 PRO 109 - HE2 LYS 80 far 0 98 0 - 8.7-18.2 Violated in 2 structures by 0.00 A. Peak 2869 from c13no.peaks (1.75, 3.08, 42.52 ppm; 3.43 A): 1 out of 6 assignments used, quality = 0.98: QD LYS 80 + HE2 LYS 80 OK 98 98 100 100 2.2-2.5 2.5=100 QE MET 83 - HE2 LYS 80 far 0 76 0 - 4.4-9.5 QB LEU 84 - HE2 LYS 80 far 0 100 0 - 5.3-7.8 HG2 ARG 70 - HE2 LYS 80 far 0 99 0 - 7.2-13.6 HG2 ARG 78 - HE2 LYS 80 far 0 87 0 - 7.3-11.1 Violated in 0 structures by 0.00 A. Peak 2870 from c13no.peaks (1.62, 3.08, 42.52 ppm; 3.82 A): 1 out of 2 assignments used, quality = 1.00: HG2 LYS 80 + HE2 LYS 80 OK 100 100 100 100 2.0-3.6 3.9=91, 2863/1.8=73...(10) Violated in 3 structures by 0.00 A. Peak 2871 from c13no.peaks (1.52, 3.08, 42.52 ppm; 4.22 A): 1 out of 4 assignments used, quality = 0.81: HB3 LYS 80 + HE2 LYS 80 OK 81 81 100 100 2.4-4.3 1.8/2868=77, 2872/1.8=73...(14) HG3 ARG 70 - HE2 LYS 80 far 0 98 0 - 5.8-13.2 HB3 ARG 78 - HE2 LYS 80 far 0 98 0 - 5.8-10.3 Violated in 2 structures by 0.00 A. Peak 2872 from c13no.peaks (1.53, 2.98, 42.52 ppm; 4.33 A): 1 out of 5 assignments used, quality = 0.63: HB3 LYS 80 + HE3 LYS 80 OK 63 63 100 100 2.6-4.4 1.8/2864=79, 2871/1.8=78...(13) HG3 ARG 70 - HE3 LYS 80 far 0 100 0 - 5.5-11.6 HB3 ARG 78 - HE3 LYS 80 far 0 100 0 - 6.7-10.5 QB ALA 63 - HE3 LYS 80 far 0 76 0 - 9.5-15.4 Violated in 5 structures by 0.01 A. Peak 2873 from c13no.peaks (2.09, 2.98, 42.52 ppm; 5.01 A): 1 out of 4 assignments used, quality = 0.88: QB PRO 75 + HE3 LYS 80 OK 88 100 93 95 1.9-6.1 2696/2864=76...(3) QB GLU 114 - HE3 LYS 80 far 0 71 0 - 7.7-16.6 HB2 PRO 112 - HE3 LYS 80 far 0 98 0 - 8.2-15.4 HG3 PRO 40 - HE3 LYS 80 far 0 78 0 - 9.9-19.2 Violated in 4 structures by 0.17 A. Peak 2874 from c13no.peaks (2.11, 3.08, 42.52 ppm; 5.02 A): 1 out of 7 assignments used, quality = 0.77: QB PRO 75 + HE2 LYS 80 OK 77 81 98 98 2.5-5.3 2879/2.5=91...(3) QB GLU 85 - HE2 LYS 80 far 2 95 3 - 4.7-9.9 QB GLU 114 - HE2 LYS 80 far 0 100 0 - 7.4-15.8 QB GLU 67 - HE2 LYS 80 far 0 96 0 - 8.0-13.4 HB2 PRO 112 - HE2 LYS 80 far 0 96 0 - 8.5-15.0 HG3 PRO 40 - HE2 LYS 80 far 0 100 0 - 9.0-19.1 HG2 PRO 109 - HE2 LYS 80 far 0 100 0 - 9.8-20.3 Violated in 2 structures by 0.11 A. Peak 2875 from c13no.peaks (1.16, 3.08, 42.52 ppm; 4.05 A): 1 out of 2 assignments used, quality = 0.99: HG3 LYS 80 + HE2 LYS 80 OK 99 99 100 100 2.1-4.0 3.9=100 Violated in 0 structures by 0.00 A. Peak 2876 from c13no.peaks (4.44, 2.98, 42.52 ppm; 4.61 A): 2 out of 3 assignments used, quality = 0.81: HA SER 79 + HE3 LYS 80 OK 70 100 88 81 3.0-5.8 3.6/1037=55, 2877/1.8=47 HB2 SER 79 + HE3 LYS 80 OK 36 100 48 76 3.4-6.9 4.1/1037=50, 2877/1.8=34 HA VAL 77 - HE3 LYS 80 far 0 92 0 - 8.2-12.9 Violated in 7 structures by 0.06 A. Peak 2877 from c13no.peaks (4.45, 3.08, 42.52 ppm; 4.47 A): 2 out of 5 assignments used, quality = 0.93: HA SER 79 + HE2 LYS 80 OK 83 100 95 87 2.6-5.1 3.6/1039=55, 2876/1.8=48...(5) HB2 SER 79 + HE2 LYS 80 OK 59 100 73 82 4.0-5.9 4.1/1039=49, ~2876=28...(5) HA VAL 77 - HE2 LYS 80 far 0 78 0 - 7.3-12.3 HA GLU 41 - HE2 LYS 80 far 0 85 0 - 9.4-20.7 HA PRO 109 - HE2 LYS 80 far 0 92 0 - 9.6-19.7 Violated in 4 structures by 0.03 A. Peak 2878 from c13no.peaks (1.53, 1.74, 30.87 ppm; 3.46 A): 1 out of 6 assignments used, quality = 0.63: HB3 LYS 80 + QD LYS 80 OK 63 63 100 100 2.2-3.3 3.3=100 HG3 ARG 70 - QD LYS 80 far 2 100 3 - 3.4-11.0 QB ALA 63 - QD LYS 80 far 0 76 0 - 6.9-12.6 HB3 ARG 78 - QD LYS 80 far 0 100 0 - 7.4-10.4 QB ALA 117 - QD LYS 80 far 0 100 0 - 8.8-15.3 Violated in 2 structures by 0.01 A. Peak 2879 from c13no.peaks (2.11, 1.74, 30.87 ppm; 3.93 A): 1 out of 8 assignments used, quality = 0.65: QB PRO 75 + QD LYS 80 OK 65 81 93 87 2.8-5.4 2696/3.3=55, 2874/2.5=43...(4) QB GLU 85 - QD LYS 80 far 0 95 0 - 5.0-8.9 QB GLU 67 - QD LYS 80 far 0 96 0 - 5.9-12.1 HB2 PRO 112 - QD LYS 80 far 0 96 0 - 6.1-12.1 QB GLU 114 - QD LYS 80 far 0 100 0 - 6.3-13.6 QB GLN 59 - QD LYS 80 far 0 100 0 - 8.8-15.3 HG2 PRO 109 - QD LYS 80 far 0 100 0 - 8.9-18.1 HG3 PRO 40 - QD LYS 80 far 0 100 0 - 9.9-16.9 Violated in 10 structures by 0.46 A. Peak 2880 from c13no.peaks (3.08, 1.74, 30.87 ppm; 3.72 A): 1 out of 3 assignments used, quality = 1.00: HE2 LYS 80 + QD LYS 80 OK 100 100 100 100 2.2-2.5 2.5=100 HD2 ARG 66 - QD LYS 80 far 2 100 3 - 4.2-11.8 HD2 ARG 78 - QD LYS 80 far 0 78 0 - 7.3-11.5 Violated in 0 structures by 0.00 A. Peak 2881 from c13no.peaks (2.99, 1.74, 30.87 ppm; 3.80 A): 1 out of 1 assignment used, quality = 1.00: HE3 LYS 80 + QD LYS 80 OK 100 100 100 100 2.1-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 2882 from c13no.peaks (2.31, 1.17, 27.95 ppm; 4.71 A): 0 out of 3 assignments used, quality = 0.00: HB VAL 88 - HG3 LYS 80 far 0 97 0 - 6.1-11.3 HB2 LEU 87 - HG3 LYS 80 far 0 93 0 - 7.7-14.0 HG3 GLU 76 - HG3 LYS 80 far 0 60 0 - 7.9-13.0 Violated in 20 structures by 3.26 A. Peak 2883 from c13no.peaks (1.62, 1.17, 27.95 ppm; 3.20 A): 1 out of 2 assignments used, quality = 1.00: HG2 LYS 80 + HG3 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2884 from c13no.peaks (1.50, 1.17, 27.95 ppm; 3.76 A): 1 out of 3 assignments used, quality = 1.00: HB3 LYS 80 + HG3 LYS 80 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 ARG 78 - HG3 LYS 80 far 0 85 0 - 5.0-12.0 Violated in 0 structures by 0.00 A. Peak 2885 from c13no.peaks (1.17, 1.62, 27.95 ppm; 3.50 A): 1 out of 2 assignments used, quality = 1.00: HG3 LYS 80 + HG2 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2886 from c13no.peaks (1.50, 1.87, 33.50 ppm; 3.46 A): 1 out of 3 assignments used, quality = 1.00: HB3 LYS 80 + HB2 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 ARG 78 - HB2 LYS 80 far 0 85 0 - 6.2-11.0 Violated in 0 structures by 0.00 A. Peak 2887 from c13no.peaks (1.62, 1.50, 33.50 ppm; 3.83 A): 1 out of 3 assignments used, quality = 1.00: HG2 LYS 80 + HB3 LYS 80 OK 100 100 100 100 2.2-3.0 3.0=100 ?HB3 LEU 73 - HB3 LYS 80 far 1 45 3 - 4.7-10.2 QB ALA 43 - HB3 LYS 80 far 0 90 0 - 9.8-13.8 Violated in 0 structures by 0.00 A. Peak 2888 from c13no.peaks (8.71, 1.87, 33.50 ppm; 4.57 A): 1 out of 1 assignment used, quality = 0.99: H GLU 81 + HB2 LYS 80 OK 99 99 100 100 2.1-3.6 4.7=95, 1048/1.8=94...(7) 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 3.4-4.2 4.7=100 Violated in 0 structures by 0.00 A. Peak 2890 from c13no.peaks (7.38, 1.17, 27.95 ppm; 4.21 A): 0 out of 4 assignments used, quality = 0.00: H GLU 67 - HG3 LYS 80 far 0 96 0 - 7.0-13.0 HH2 TRP 72 - HG3 LYS 80 far 0 78 0 - 7.7-14.7 QE PHE 47 - HG3 LYS 80 far 0 99 0 - 9.1-12.3 HZ2 TRP 72 - HG3 LYS 80 far 0 97 0 - 9.3-14.9 Violated in 20 structures by 4.83 A. Peak 2891 from c13no.peaks (8.50, 1.17, 27.95 ppm; 4.94 A): 0 out of 3 assignments used, quality = 0.00: H LEU 89 - HG3 LYS 80 far 0 96 0 - 7.0-13.1 H LEU 68 - HG3 LYS 80 far 0 89 0 - 8.5-14.3 H ALA 116 - HG3 LYS 80 far 0 97 0 - 10.0-17.4 Violated in 20 structures by 4.83 A. Peak 2893 from c13no.peaks (9.08, 3.08, 42.52 ppm; 5.40 A): 1 out of 1 assignment used, quality = 0.96: H LYS 80 + HE2 LYS 80 OK 96 96 100 100 1.9-3.4 1039=96, 1037/1.8=89...(15) Violated in 0 structures by 0.00 A. Peak 2894 from c13no.peaks (8.70, 3.08, 42.52 ppm; 5.50 A): 1 out of 2 assignments used, quality = 1.00: H GLU 81 + HE2 LYS 80 OK 100 100 100 100 1.9-5.0 2896/2.5=81, 1044=81...(10) H ARG 66 - HE2 LYS 80 far 0 60 0 - 9.0-14.3 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 1.9-3.9 1037=99, 1039/1.8=96...(14) Violated in 0 structures by 0.00 A. Peak 2896 from c13no.peaks (8.71, 1.74, 30.87 ppm; 4.90 A): 1 out of 1 assignment used, quality = 0.99: H GLU 81 + QD LYS 80 OK 99 99 100 100 1.9-4.8 1049/3.3=89, 1048/3.3=81...(7) Violated in 2 structures by 0.01 A. Peak 2897 from c13no.peaks (9.09, 1.74, 30.87 ppm; 5.35 A): 1 out of 1 assignment used, quality = 1.00: H LYS 80 + QD LYS 80 OK 100 100 100 100 1.9-4.3 5.1=100 Violated in 0 structures by 0.00 A. Peak 2898 from c13no.peaks (9.09, 1.50, 33.50 ppm; 5.50 A): 1 out of 1 assignment used, quality = 1.00: H LYS 80 + HB3 LYS 80 OK 100 100 100 100 2.7-3.6 4.0=100 Violated in 0 structures by 0.00 A. Peak 2899 from c13no.peaks (9.09, 1.87, 33.50 ppm; 5.50 A): 1 out of 1 assignment used, quality = 1.00: H LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.1-3.6 4.0=100 Violated in 0 structures by 0.00 A. Peak 2900 from c13no.peaks (8.71, 3.79, 61.68 ppm; 4.83 A): 1 out of 1 assignment used, quality = 0.99: H GLU 81 + HA LYS 80 OK 99 99 100 100 3.4-3.6 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 2.7-2.9 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 2.8-4.3 1648/8127=83, 350/3.6=64...(10) Violated in 0 structures by 0.00 A. Peak 2904 from c13no.peaks (8.05, 3.79, 61.68 ppm; 5.18 A): 1 out of 2 assignments used, quality = 0.99: H LEU 84 + HA LYS 80 OK 99 99 100 100 2.2-3.7 3025/2861=77...(14) H ARG 78 - HA LYS 80 poor 7 65 35 31 5.6-6.6 1647/8127=30 Violated in 2 structures by 0.04 A. Peak 2905 from c13no.peaks (7.86, 3.79, 61.68 ppm; 4.98 A): 2 out of 3 assignments used, quality = 1.00: H GLN 82 + HA LYS 80 OK 98 99 100 99 3.5-5.4 335/3.6=83, 338/2903=62...(8) H GLU 85 + HA LYS 80 OK 82 90 95 95 3.8-5.6 4.9/2861=53, 355/2904=50...(7) H GLU 114 - HA LYS 80 far 0 65 0 - 9.8-14.4 Violated in 1 structures by 0.00 A. Peak 2906 from c13no.peaks (3.85, 2.42, 37.34 ppm; 3.63 A): 1 out of 4 assignments used, quality = 0.95: HA GLU 81 + HG2 GLU 81 OK 95 96 100 100 2.7-3.8 3.6=100 HA GLU 81 - HG2 GLU 85 poor 9 58 63 25 1.9-6.4 2916/1085=17, 294=9 HA2 GLY 110 - HG2 GLU 85 far 3 37 8 - 3.7-9.4 HA2 GLY 110 - HG2 GLU 81 far 0 68 0 - 4.9-12.3 Violated in 18 structures by 0.13 A. Peak 2907 from c13no.peaks (3.85, 2.22, 37.34 ppm; 3.44 A): 1 out of 2 assignments used, quality = 0.95: HA GLU 81 + HG3 GLU 81 OK 95 96 100 100 3.1-3.7 1375=96, 2906/1.8=61...(10) HA2 GLY 110 - HG3 GLU 81 far 0 68 0 - 6.1-13.3 Violated in 19 structures by 0.17 A. Peak 2911 from c13no.peaks (7.85, 2.42, 37.34 ppm; 3.58 A): 2 out of 6 assignments used, quality = 0.95: H GLN 82 + HG2 GLU 81 OK 90 100 93 98 1.8-4.8 2914/1.8=56, 1062/3.0=56...(7) H GLU 85 + HG2 GLU 85 OK 48 49 100 99 2.0-3.8 1085=85, 3037/1.8=64...(6) H GLN 82 - HG2 GLU 85 far 5 65 8 - 3.4-6.9 H GLU 85 - HG2 GLU 81 far 0 85 0 - 4.9-7.1 H GLU 114 - HG2 GLU 85 far 0 41 0 - 5.7-9.9 H GLU 114 - HG2 GLU 81 far 0 73 0 - 6.2-11.7 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 2.0-3.6 1051/1.8=88, 1050/3.0=79...(9) H GLU 81 - HG2 GLU 85 far 6 65 10 - 4.6-8.2 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 1.8-3.9 1050/3.0=83, 1051=83...(7) 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 1.8-4.0 1058=78, 1062/3.0=73...(7) H GLU 85 - HG3 GLU 81 far 0 85 0 - 5.1-6.9 H GLU 114 - HG3 GLU 81 far 0 73 0 - 6.8-12.5 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 2.9=100 Violated in 0 structures by 0.00 A. Peak 2916 from c13no.peaks (7.86, 3.83, 61.06 ppm; 4.13 A): 2 out of 2 assignments used, quality = 0.98: H GLN 82 + HA GLU 81 OK 95 95 100 100 3.3-3.6 3.6=100 H GLU 85 + HA GLU 81 OK 67 97 98 70 2.1-3.9 355/2917=53, 356/2918=32 Violated in 0 structures by 0.00 A. Peak 2917 from c13no.peaks (8.05, 3.83, 61.06 ppm; 4.17 A): 1 out of 2 assignments used, quality = 0.75: H LEU 84 + HA GLU 81 OK 75 100 95 79 3.1-5.4 337/2.9=46, 353/2918=42...(4) H ARG 78 - HA GLU 81 far 0 83 0 - 6.3-10.9 Violated in 15 structures by 0.36 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 99 3.7-5.0 338/3.6=82, 353/2917=77...(4) Violated in 1 structures by 0.00 A. Peak 2919 from c13no.peaks (7.85, 1.94, 29.28 ppm; 3.87 A): 2 out of 9 assignments used, quality = 0.99: H GLN 82 + HB3 GLU 81 OK 98 100 100 98 2.9-3.9 4.4=68, 2922/1.8=57...(7) H GLU 114 + HB3 GLU 113 OK 28 28 100 98 3.6-4.1 4.2=76, 3817/3.0=47...(5) H GLU 85 - HB3 GLU 81 poor 17 85 20 - 3.9-6.2 H GLU 114 - HB3 GLU 81 far 2 73 3 - 4.3-10.1 H GLN 82 - HB3 GLU 113 far 0 47 0 - 8.0-14.1 H LEU 118 - HB3 GLU 113 far 0 33 0 - 8.1-8.7 HE21 GLN 71 - HB2 ARG 74 far 0 81 0 - 8.2-12.0 H GLU 85 - HB3 GLU 113 far 0 34 0 - 9.1-11.7 H ALA 43 - HB2 ARG 74 far 0 85 0 - 9.3-12.8 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 3 assignments used, quality = 1.00: H GLU 81 + HB3 GLU 81 OK 100 100 100 100 2.1-3.6 3.7=100 H GLU 81 - HB3 GLU 113 far 0 47 0 - 6.8-13.1 H GLU 81 - HB2 ARG 74 far 0 85 0 - 7.6-12.7 Violated in 0 structures by 0.00 A. Peak 2921 from c13no.peaks (8.71, 2.01, 29.28 ppm; 3.78 A): 1 out of 2 assignments used, quality = 1.00: H GLU 81 + HB2 GLU 81 OK 100 100 100 100 2.5-3.6 3.7=100 H GLU 81 - HB2 GLU 113 far 0 66 0 - 5.7-11.8 Violated in 0 structures by 0.00 A. Peak 2922 from c13no.peaks (7.85, 2.01, 29.28 ppm; 3.63 A): 2 out of 7 assignments used, quality = 0.99: H GLN 82 + HB2 GLU 81 OK 98 100 100 98 2.5-4.4 1062/1.8=77, 4.4=56...(6) H GLU 114 + HB2 GLU 113 OK 40 42 100 95 2.6-4.0 4.2=63, 1280/1.8=43...(6) H GLU 85 - HB2 GLU 81 far 11 85 13 - 4.2-6.1 H GLU 114 - HB2 GLU 81 far 0 73 0 - 5.0-9.7 H GLN 82 - HB2 GLU 113 far 0 66 0 - 6.5-12.9 H GLU 85 - HB2 GLU 113 far 0 50 0 - 7.3-10.2 H LEU 118 - HB2 GLU 113 far 0 49 0 - 8.2-9.5 Violated in 2 structures by 0.01 A. Peak 2923 from c13no.peaks (6.35, 2.44, 34.75 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 2924 from c13no.peaks (5.04, 2.00, 29.65 ppm; 5.50 A): 0 out of 1 assignment used, quality = 0.00: HA SER 111 - QB GLN 82 far 2 90 3 - 5.6-9.7 Violated in 20 structures by 2.99 A. Peak 2925 from c13no.peaks (4.89, 3.95, 58.89 ppm; 5.50 A): 1 out of 1 assignment used, quality = 0.57: HA TRP 72 + HA GLN 71 OK 57 58 100 98 4.5-4.6 ~2632=64, ~2341=64...(5) Violated in 0 structures by 0.00 A. Peak 2928 from c13no.peaks (8.33, 2.44, 34.75 ppm; 3.72 A): 1 out of 3 assignments used, quality = 0.84: H GLN 71 + HG3 GLN 71 OK 84 84 100 100 2.0-3.4 272=83, 2624/1.8=71...(7) H ARG 74 - HG3 GLN 71 far 0 75 0 - 6.0-7.6 H ARG 74 - QG GLN 82 far 0 76 0 - 8.4-12.4 Violated in 0 structures by 0.00 A. Peak 2930 from c13no.peaks (7.86, 3.95, 58.89 ppm; 3.73 A): 2 out of 7 assignments used, quality = 0.96: H GLN 82 + HA GLN 82 OK 92 92 100 100 2.7-2.9 2.9=100 H GLU 85 + HA GLN 82 OK 53 99 55 98 3.1-5.4 385=94, 356/3.6=36...(5) HE21 GLN 71 - HA GLN 71 poor 19 59 33 - 3.9-6.1 H GLU 85 - HA LEU 89 far 0 79 0 - 6.5-8.3 H ALA 43 - HA GLN 71 far 0 58 0 - 7.1-9.3 H ALA 42 - HA GLN 71 far 0 54 0 - 8.3-11.5 H GLN 82 - HA LEU 89 far 0 71 0 - 9.7-12.3 Violated in 0 structures by 0.00 A. Peak 2931 from c13no.peaks (7.87, 2.44, 34.75 ppm; 3.71 A): 2 out of 5 assignments used, quality = 0.99: HE21 GLN 71 + HG3 GLN 71 OK 98 98 100 100 2.2-3.8 3.5=100 H GLN 82 + QG GLN 82 OK 71 76 100 93 1.9-3.6 4.2=71, 2.9/305=42...(6) H ALA 43 - HG3 GLN 71 far 0 93 0 - 4.7-10.4 H GLU 85 - QG GLN 82 far 0 100 0 - 4.7-6.3 H ALA 42 - HG3 GLN 71 far 0 100 0 - 6.4-12.8 Violated in 0 structures by 0.00 A. Peak 2932 from c13no.peaks (7.48, 2.44, 34.75 ppm; 3.84 A): 0 out of 1 assignment used, quality = 0.00: H SER 111 - QG GLN 82 far 0 68 0 - 8.2-11.7 Violated in 20 structures by 6.22 A. Peak 2933 from c13no.peaks (8.55, 3.95, 58.89 ppm; 3.70 A): 0 out of 1 assignment used, quality = 0.00: H SER 79 - HA GLN 82 far 0 100 0 - 5.1-7.4 Violated in 20 structures by 2.88 A. Peak 2934 from c13no.peaks (8.55, 2.44, 34.75 ppm; 4.29 A): 1 out of 1 assignment used, quality = 0.79: H SER 79 + QG GLN 82 OK 79 100 88 91 2.1-4.5 1031=63, 322/4.2=51...(4) Violated in 8 structures by 0.46 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 99 2.9-3.7 4.1/1386=69...(7) Violated in 0 structures by 0.00 A. Peak 2936 from c13no.peaks (9.54, 2.05, 29.39 ppm; 3.94 A): 0 out of 0 assignments used, quality = 0.00: Peak 2937 from c13no.peaks (-0.64, 1.77, 15.66 ppm; 3.74 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + QE MET 83 OK 100 100 100 100 1.6-3.6 1782=99, 2.1/1635=76...(26) Violated in 0 structures by 0.00 A. Peak 2938 from c13no.peaks (-0.65, 1.76, 41.15 ppm; 4.08 A): 1 out of 1 assignment used, quality = 0.57: QD2 LEU 73 + QB LEU 84 OK 57 95 60 100 2.9-5.6 3067/2.3=78, 2.1/2939=65...(24) Violated in 19 structures by 0.73 A. Peak 2939 from c13no.peaks (0.27, 1.76, 41.15 ppm; 4.38 A): 1 out of 4 assignments used, quality = 0.99: QD1 LEU 73 + QB LEU 84 OK 99 99 100 100 3.0-5.1 2997/2.3=91, 2.1/2938=80...(30) ?HB3 LEU 73 - QB LEU 84 poor 10 39 25 - 4.4-7.6 QD2 LEU 62 - QB LEU 84 far 2 96 3 - 5.3-6.9 HB3 ARG 44 - QB LEU 84 far 0 81 0 - 8.0-12.0 Violated in 2 structures by 0.05 A. Peak 2940 from c13no.peaks (0.27, 3.76, 59.70 ppm; 4.48 A): 1 out of 4 assignments used, quality = 0.99: QD1 LEU 73 + HA LEU 84 OK 99 99 100 100 1.7-3.8 3115/3123=83, 1923=75...(22) ?HB3 LEU 73 - HA LEU 84 poor 12 39 73 42 3.9-6.3 1777/2941=14...(8) QD2 LEU 62 - HA LEU 84 far 0 96 0 - 7.1-8.4 HB3 ARG 44 - HA LEU 84 far 0 81 0 - 7.2-11.6 Violated in 0 structures by 0.00 A. Peak 2941 from c13no.peaks (-0.65, 3.76, 59.70 ppm; 5.36 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 73 + HA LEU 84 OK 99 99 100 100 1.8-4.3 2938/2.5=92...(20) Violated in 0 structures by 0.00 A. Peak 2943 from c13no.peaks (2.22, 2.60, 31.51 ppm; 3.37 A): 1 out of 2 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 - 6.2-9.3 Violated in 0 structures by 0.00 A. Peak 2944 from c13no.peaks (2.15, 2.60, 31.51 ppm; 3.06 A): 1 out of 3 assignments used, quality = 1.00: HG3 MET 83 + HG2 MET 83 OK 100 100 100 100 1.8-1.8 1.8=100 QB GLU 85 - HG2 MET 83 far 0 65 0 - 6.1-8.0 QG GLU 90 - HG2 MET 83 far 0 97 0 - 8.6-13.4 Violated in 0 structures by 0.00 A. Peak 2945 from c13no.peaks (1.66, 2.60, 31.51 ppm; 3.87 A): 1 out of 3 assignments used, quality = 1.00: HB3 MET 83 + HG2 MET 83 OK 100 100 100 100 2.2-3.0 2.9=100 HB3 LEU 87 - HG2 MET 83 far 0 63 0 - 7.4-11.2 Violated in 0 structures by 0.00 A. Peak 2946 from c13no.peaks (1.55, 2.60, 31.51 ppm; 4.19 A): 1 out of 3 assignments used, quality = 0.68: HB3 ARG 78 + HG2 MET 83 OK 68 85 80 99 1.9-5.8 2953/1.8=68...(10) ?HB3 LEU 73 - HG2 MET 83 far 1 56 3 - 5.1-8.2 HG3 ARG 70 - HG2 MET 83 far 0 85 0 - 8.8-13.5 Violated in 7 structures by 0.62 A. Peak 2947 from c13no.peaks (1.77, 2.60, 31.51 ppm; 3.70 A): 2 out of 8 assignments used, quality = 1.00: QE MET 83 + HG2 MET 83 OK 100 100 100 100 2.6-3.4 3.3=100 HG2 ARG 78 + HG2 MET 83 OK 49 100 53 94 2.3-6.3 2.9/2946=48...(13) HB2 LEU 86 - HG2 MET 83 far 2 100 3 - 4.5-9.0 QB LEU 84 - HG2 MET 83 far 0 93 0 - 5.8-6.9 QD LYS 80 - HG2 MET 83 far 0 63 0 - 6.3-9.6 HB3 ARG 74 - HG2 MET 83 far 0 63 0 - 6.8-10.2 HG2 ARG 70 - HG2 MET 83 far 0 71 0 - 7.6-13.0 Violated in 0 structures by 0.00 A. Peak 2948 from c13no.peaks (0.74, 2.60, 31.51 ppm; 4.88 A): 2 out of 3 assignments used, quality = 1.00: QD1 LEU 84 + HG2 MET 83 OK 100 100 100 100 4.1-4.9 3004/2.9=91, 1636/3.3=71...(12) QD1 LEU 87 + HG2 MET 83 OK 37 100 38 99 3.9-7.7 2.1/2961=79...(10) ?HB3 LEU 73 - HG2 MET 83 far 12 95 13 - 5.1-8.2 Violated in 0 structures by 0.00 A. Peak 2949 from c13no.peaks (-0.64, 2.60, 31.51 ppm; 5.23 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + HG2 MET 83 OK 100 100 100 100 3.3-5.4 1782/3.3=91, 2956/1.8=91...(29) Violated in 1 structures by 0.01 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 - 7.5-10.3 HD3 ARG 44 - HG3 MET 83 far 0 96 0 - 7.5-11.6 Violated in 0 structures by 0.00 A. Peak 2951 from c13no.peaks (1.78, 2.15, 31.51 ppm; 3.67 A): 2 out of 7 assignments used, quality = 1.00: QE MET 83 + HG3 MET 83 OK 100 100 100 100 2.4-3.3 3.3=100 HG2 ARG 78 + HG3 MET 83 OK 30 99 33 93 3.2-6.8 2.9/2953=43, ~2946=31...(14) HG LEU 86 - HG3 MET 83 far 8 60 13 - 2.5-8.4 HB2 LEU 86 - HG3 MET 83 far 5 96 5 - 3.9-8.4 HB3 ARG 74 - HG3 MET 83 far 0 81 0 - 5.5-10.4 QB LEU 84 - HG3 MET 83 far 0 81 0 - 5.8-7.0 QB ARG 48 - HG3 MET 83 far 0 99 0 - 9.7-14.4 Violated in 0 structures by 0.00 A. Peak 2952 from c13no.peaks (1.66, 2.15, 31.51 ppm; 3.83 A): 1 out of 4 assignments used, quality = 1.00: HB3 MET 83 + HG3 MET 83 OK 100 100 100 100 2.2-3.0 2.9=100 ?HB3 LEU 73 - HG3 MET 83 far 5 40 13 - 3.3-7.0 HB3 LEU 87 - HG3 MET 83 far 0 63 0 - 5.9-10.1 QB GLN 91 - HG3 MET 83 far 0 76 0 - 9.8-12.8 Violated in 0 structures by 0.00 A. Peak 2953 from c13no.peaks (1.55, 2.15, 31.51 ppm; 4.52 A): 1 out of 3 assignments used, quality = 0.63: HB3 ARG 78 + HG3 MET 83 OK 63 85 75 100 2.2-7.0 2946/1.8=86, 1645/3.3=63...(10) ?HB3 LEU 73 - HG3 MET 83 poor 18 56 33 - 3.3-7.0 HG3 ARG 70 - HG3 MET 83 far 0 85 0 - 8.3-13.6 Violated in 10 structures by 0.86 A. Peak 2954 from c13no.peaks (0.74, 2.15, 31.51 ppm; 4.77 A): 3 out of 4 assignments used, quality = 1.00: QD1 LEU 84 + HG3 MET 83 OK 100 100 100 100 3.4-4.8 3004/2.9=89, 1636/3.3=70...(11) QD1 LEU 87 + HG3 MET 83 OK 59 100 60 99 2.7-7.0 3133/2956=57, ~2961=56...(11) ?HB3 LEU 73 + HG3 MET 83 OK 26 95 40 67 3.3-7.0 8186/2956=22...(6) QD2 LEU 89 - HG3 MET 83 far 0 100 0 - 9.9-13.5 Violated in 0 structures by 0.00 A. Peak 2955 from c13no.peaks (0.28, 2.15, 31.51 ppm; 5.32 A): 1 out of 3 assignments used, quality = 1.00: QD1 LEU 73 + HG3 MET 83 OK 100 100 100 100 1.8-5.7 2.1/2956=89, 1635/3.3=87...(29) ?HB3 LEU 73 - HG3 MET 83 poor 16 39 75 53 3.3-7.0 1777/2956=19...(7) HB3 ARG 44 - HG3 MET 83 far 0 93 0 - 8.7-13.0 Violated in 1 structures by 0.02 A. Peak 2956 from c13no.peaks (-0.64, 2.15, 31.51 ppm; 4.70 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + HG3 MET 83 OK 100 100 100 100 1.9-4.1 1782/3.3=82...(27) Violated in 0 structures by 0.00 A. Peak 2957 from c13no.peaks (2.22, 1.66, 33.87 ppm; 3.44 A): 1 out of 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 - 4.6-9.0 HG3 GLU 113 - HB3 MET 83 far 0 100 0 - 9.9-15.4 Violated in 0 structures by 0.00 A. Peak 2958 from c13no.peaks (2.15, 1.66, 33.87 ppm; 3.66 A): 1 out of 4 assignments used, quality = 1.00: HG3 MET 83 + HB3 MET 83 OK 100 100 100 100 2.2-3.0 2.9=100 QB GLU 85 - HB3 MET 83 far 0 65 0 - 5.5-7.1 QG GLU 90 - HB3 MET 83 far 0 97 0 - 8.6-12.7 QB GLN 71 - HB3 MET 83 far 0 98 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 2959 from c13no.peaks (2.60, 1.66, 33.87 ppm; 4.33 A): 1 out of 3 assignments used, quality = 1.00: HG2 MET 83 + HB3 MET 83 OK 100 100 100 100 2.2-3.0 2.9=100 HB2 CYS 69 - HB3 MET 83 far 0 100 0 - 6.1-9.5 HD3 ARG 44 - HB3 MET 83 far 0 96 0 - 8.5-12.7 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 2 assignments used, quality = 0.94: QD2 LEU 87 + HB3 MET 83 OK 79 93 85 99 3.3-6.8 2961/2.9=79...(10) ?HB3 LEU 73 + HB3 MET 83 OK 72 100 73 100 3.9-7.6 1894/2964=85...(6) Violated in 5 structures by 0.15 A. Peak 2961 from c13no.peaks (0.98, 2.60, 31.51 ppm; 4.77 A): 1 out of 2 assignments used, quality = 0.26: QD2 LEU 87 + HG2 MET 83 OK 26 93 30 92 3.3-7.6 3134/2949=50...(11) ?HB3 LEU 73 - HG2 MET 83 far 7 100 8 - 5.1-8.2 Violated in 19 structures by 1.52 A. Peak 2962 from c13no.peaks (0.74, 1.66, 33.87 ppm; 4.33 A): 3 out of 4 assignments used, quality = 1.00: QD1 LEU 84 + HB3 MET 83 OK 100 100 100 100 1.9-3.7 3004/1.8=95, 3025/4.6=54...(14) QD1 LEU 87 + HB3 MET 83 OK 49 100 50 98 2.6-6.1 3115/2963=50...(11) ?HB3 LEU 73 + HB3 MET 83 OK 31 95 55 59 3.9-7.6 1932/2964=19...(6) QD2 LEU 89 - HB3 MET 83 far 0 100 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): 1 out of 4 assignments used, quality = 0.99: QD1 LEU 73 + HB3 MET 83 OK 99 99 100 100 1.7-5.2 2.1/2964=75, 1924/3.0=66...(24) ?HB3 LEU 73 - HB3 MET 83 poor 12 39 63 51 3.9-7.6 1777/2964=17...(8) HB3 ARG 44 - HB3 MET 83 far 0 81 0 - 8.4-13.8 QD2 LEU 62 - HB3 MET 83 far 0 96 0 - 9.9-11.8 Violated in 2 structures by 0.04 A. Peak 2964 from c13no.peaks (-0.65, 1.66, 33.87 ppm; 4.70 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 73 + HB3 MET 83 OK 99 99 100 100 1.7-4.6 1784/3.0=77, 2970/1.8=70...(21) Violated in 2 structures by 0.02 A. Peak 2965 from c13no.peaks (1.66, 2.22, 33.87 ppm; 3.46 A): 1 out of 4 assignments used, quality = 1.00: HB3 MET 83 + HB2 MET 83 OK 100 100 100 100 1.8-1.8 1.8=100 ?HB3 LEU 73 - HB2 MET 83 poor 11 40 28 - 2.9-6.7 HB3 LEU 87 - HB2 MET 83 far 0 63 0 - 5.1-9.4 QB GLN 91 - HB2 MET 83 far 0 76 0 - 9.9-11.7 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 4 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 - 5.5-6.8 QG GLU 90 - HB2 MET 83 far 0 97 0 - 8.2-12.4 QB GLN 71 - HB2 MET 83 far 0 98 0 - 9.5-11.3 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 4 assignments used, quality = 1.00: QD1 LEU 84 + HB2 MET 83 OK 100 100 100 100 1.8-3.1 3004=85, 3025/1078=72...(12) QD1 LEU 87 + HB2 MET 83 OK 81 100 83 98 3.1-6.1 3133/2970=47...(11) ?HB3 LEU 73 + HB2 MET 83 OK 36 95 63 60 2.9-6.7 8122/8124=20...(5) QD2 LEU 89 - HB2 MET 83 far 0 100 0 - 9.4-12.0 Violated in 0 structures by 0.00 A. Peak 2969 from c13no.peaks (0.27, 2.22, 33.87 ppm; 5.07 A): 1 out of 3 assignments used, quality = 0.99: QD1 LEU 73 + HB2 MET 83 OK 99 99 100 100 1.6-4.6 1635/8124=79...(25) ?HB3 LEU 73 - HB2 MET 83 poor 17 39 85 51 2.9-6.7 1777/2970=17...(7) HB3 ARG 44 - HB2 MET 83 far 0 81 0 - 8.9-13.6 Violated in 0 structures by 0.00 A. Peak 2970 from c13no.peaks (-0.64, 2.22, 33.87 ppm; 5.00 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + HB2 MET 83 OK 100 100 100 100 1.6-4.9 2964/1.8=85...(22) Violated in 0 structures by 0.00 A. Peak 2971 from c13no.peaks (2.15, 3.66, 60.59 ppm; 3.60 A): 1 out of 3 assignments used, quality = 1.00: HG3 MET 83 + HA MET 83 OK 100 100 100 100 2.1-3.5 3.9=80, 3.3/1640=51...(13) QB GLU 85 - HA MET 83 far 7 65 10 - 4.3-6.2 QG GLU 90 - HA MET 83 far 0 97 0 - 7.5-10.8 Violated in 0 structures by 0.00 A. Peak 2972 from c13no.peaks (0.27, 3.66, 60.59 ppm; 4.62 A): 1 out of 3 assignments used, quality = 0.89: QD1 LEU 73 + HA MET 83 OK 89 99 90 100 2.4-5.6 1924=99, 2.1/2973=88...(19) ?HB3 LEU 73 - HA MET 83 far 3 39 8 - 4.4-7.6 HB3 ARG 44 - HA MET 83 far 0 81 0 - 9.7-14.3 Violated in 4 structures by 0.15 A. Peak 2973 from c13no.peaks (-0.64, 3.66, 60.59 ppm; 3.99 A): 1 out of 1 assignment used, quality = 0.95: QD2 LEU 73 + HA MET 83 OK 95 100 95 100 2.0-4.7 1784=93, 1782/1640=61...(19) Violated in 7 structures by 0.17 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: ?HB3 LEU 73 - HA MET 83 far 2 93 3 - 4.4-7.6 Violated in 20 structures by 2.91 A. Peak 2975 from c13no.peaks (0.90, 3.66, 60.59 ppm; 4.08 A): 1 out of 5 assignments used, quality = 0.75: QD2 LEU 86 + HA MET 83 OK 75 98 83 93 1.8-5.7 2.1/3062=73, 1098/382=52...(5) ?HB3 LEU 73 - HA MET 83 far 5 100 5 - 4.4-7.6 QG2 VAL 77 - HA MET 83 far 0 95 0 - 5.0-8.9 QG1 VAL 88 - HA MET 83 far 0 99 0 - 6.5-8.9 QG1 VAL 77 - HA MET 83 far 0 100 0 - 7.5-11.2 Violated in 15 structures by 0.59 A. Peak 2976 from c13no.peaks (1.78, 3.66, 60.59 ppm; 3.48 A): 3 out of 6 assignments used, quality = 1.00: QE MET 83 + HA MET 83 OK 100 100 100 100 1.7-4.2 1640=93, 8124/3.0=54...(12) HB2 LEU 86 + HA MET 83 OK 46 96 60 80 2.1-6.5 3.1/3062=45, 3.1/2975=43 HG LEU 86 + HA MET 83 OK 29 60 55 88 2.9-6.0 2.1/3062=56, 2.1/2975=52...(5) HG2 ARG 78 - HA MET 83 far 0 99 0 - 5.2-8.8 QB LEU 84 - HA MET 83 far 0 81 0 - 5.2-5.6 HB3 ARG 74 - HA MET 83 far 0 81 0 - 8.4-11.9 Violated in 4 structures by 0.01 A. Peak 2977 from c13no.peaks (1.78, 2.22, 33.87 ppm; 3.66 A): 2 out of 7 assignments used, quality = 1.00: QE MET 83 + HB2 MET 83 OK 100 100 100 100 1.6-2.7 8124=98, 1640/3.0=57...(12) QB LEU 84 + HB2 MET 83 OK 30 81 38 99 4.2-5.1 2.3/3004=60, 3.2/1078=53...(17) HG2 ARG 78 - HB2 MET 83 far 5 99 5 - 3.6-7.2 HG LEU 86 - HB2 MET 83 far 3 60 5 - 3.4-8.0 HB2 LEU 86 - HB2 MET 83 far 2 96 3 - 4.5-8.2 HB3 ARG 74 - HB2 MET 83 far 0 81 0 - 6.7-9.2 QB ARG 48 - HB2 MET 83 far 0 99 0 - 10.0-14.3 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 - 5.9-9.2 Violated in 0 structures by 0.00 A. Peak 2979 from c13no.peaks (8.26, 3.66, 60.59 ppm; 4.01 A): 1 out of 1 assignment used, quality = 0.87: H MET 83 + HA MET 83 OK 87 87 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2980 from c13no.peaks (8.05, 2.15, 31.51 ppm; 4.63 A): 2 out of 2 assignments used, quality = 1.00: H LEU 84 + HG3 MET 83 OK 100 100 100 100 4.3-4.9 1078/2.9=86, 3.6/2971=73...(16) H ARG 78 + HG3 MET 83 OK 21 85 28 91 2.8-7.8 1022/1.8=66, 4.1/2953=54...(5) Violated in 9 structures by 0.05 A. Peak 2981 from c13no.peaks (8.25, 2.15, 31.51 ppm; 4.38 A): 1 out of 1 assignment used, quality = 0.97: H MET 83 + HG3 MET 83 OK 97 97 100 100 3.5-4.6 1068/1.8=94, 3.0/2971=77...(14) Violated in 7 structures by 0.04 A. Peak 2982 from c13no.peaks (7.86, 2.60, 31.51 ppm; 5.38 A): 2 out of 2 assignments used, quality = 0.90: H GLN 82 + HG2 MET 83 OK 87 92 98 97 4.1-6.2 338/1068=83, 1061/2.9=51...(5) H GLU 85 + HG2 MET 83 OK 28 99 30 94 5.6-7.1 356/1068=71, 355/2983=46...(5) Violated in 8 structures by 0.06 A. Peak 2983 from c13no.peaks (8.04, 2.60, 31.51 ppm; 4.74 A): 2 out of 2 assignments used, quality = 0.99: H LEU 84 + HG2 MET 83 OK 97 97 100 100 3.7-4.9 1078/2.9=86, 348/1068=76...(16) H ARG 78 + HG2 MET 83 OK 48 97 50 100 3.1-6.9 1022=97, 4.1/2946=61...(6) Violated in 1 structures by 0.01 A. Peak 2984 from c13no.peaks (8.24, 2.60, 31.51 ppm; 4.11 A): 1 out of 1 assignment used, quality = 1.00: H MET 83 + HG2 MET 83 OK 100 100 100 100 1.9-3.9 1068=100, 1070/3.3=69...(13) Violated in 0 structures by 0.00 A. Peak 2985 from c13no.peaks (8.04, 1.66, 33.87 ppm; 4.21 A): 1 out of 2 assignments used, quality = 0.97: H LEU 84 + HB3 MET 83 OK 97 97 100 100 2.1-3.4 1078/1.8=91, 4.6=77...(15) H ARG 78 - HB3 MET 83 far 10 97 10 - 4.3-8.2 Violated in 0 structures by 0.00 A. Peak 2986 from c13no.peaks (8.25, 1.66, 33.87 ppm; 4.29 A): 1 out of 1 assignment used, quality = 0.97: H MET 83 + HB3 MET 83 OK 97 97 100 100 2.1-3.6 4.0=100 Violated in 0 structures by 0.00 A. Peak 2987 from c13no.peaks (8.05, 2.22, 33.87 ppm; 4.24 A): 1 out of 2 assignments used, quality = 1.00: H LEU 84 + HB2 MET 83 OK 100 100 100 100 2.0-2.8 1078=95, 2985/1.8=75...(14) H ARG 78 - HB2 MET 83 far 2 85 3 - 4.9-7.1 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 2.1-3.5 4.0=100 Violated in 0 structures by 0.00 A. Peak 2990 from c13no.peaks (3.79, 1.66, 33.87 ppm; 4.54 A): 2 out of 4 assignments used, quality = 0.97: HA LYS 80 + HB3 MET 83 OK 90 100 93 97 1.9-5.1 8127/4.1=70, 2903/4.0=48...(7) HA LEU 84 + HB3 MET 83 OK 69 71 98 100 3.7-5.2 3.0/2985=70, ~1078=57...(14) HA ARG 66 - HB3 MET 83 far 0 96 0 - 7.2-9.7 HD3 PRO 112 - HB3 MET 83 far 0 87 0 - 8.3-10.3 Violated in 0 structures by 0.00 A. Peak 2991 from c13no.peaks (3.79, 2.22, 33.87 ppm; 4.54 A): 2 out of 4 assignments used, quality = 1.00: HA LYS 80 + HB2 MET 83 OK 99 100 100 99 2.4-4.4 8127/8124=79...(8) HA LEU 84 + HB2 MET 83 OK 71 71 100 100 3.7-4.8 3.0/1078=79, 2.5/3000=59...(11) HA ARG 66 - HB2 MET 83 far 0 96 0 - 7.3-8.9 HD3 PRO 112 - HB2 MET 83 far 0 87 0 - 7.9-10.0 Violated in 0 structures by 0.00 A. Peak 2992 from c13no.peaks (0.74, 1.82, 28.93 ppm; 2.98 A): 1 out of 5 assignments used, quality = 1.00: QD1 LEU 84 + HG LEU 84 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 87 - HG LEU 84 far 17 100 18 - 2.6-6.4 ?HB3 LEU 73 - HG LEU 84 far 7 95 8 - 3.0-7.9 QD1 LEU 65 - HG LEU 84 far 0 97 0 - 7.0-10.2 QD2 LEU 89 - HG LEU 84 far 0 99 0 - 7.7-11.0 Violated in 0 structures by 0.00 A. Peak 2993 from c13no.peaks (0.28, 1.82, 28.93 ppm; 3.89 A): 1 out of 4 assignments used, quality = 0.90: QD1 LEU 73 + HG LEU 84 OK 90 100 90 100 1.8-5.1 2997/2.1=87, 2939/321=55...(18) ?HB3 LEU 73 - HG LEU 84 poor 10 39 25 - 3.0-7.9 QD2 LEU 62 - HG LEU 84 far 0 99 0 - 6.8-9.7 HB3 ARG 44 - HG LEU 84 far 0 89 0 - 7.3-13.5 Violated in 8 structures by 0.14 A. Peak 2994 from c13no.peaks (1.76, 0.74, 25.37 ppm; 2.40 A): 2 out of 10 assignments used, quality = 1.00: QB LEU 84 + QD1 LEU 84 OK 100 100 100 100 2.3-2.6 2.3=100 QE MET 83 + QD1 LEU 84 OK 72 93 85 91 1.6-3.7 1636=56, 1635/2997=24...(13) ?HB3 LEU 73 - QD1 LEU 84 poor 16 28 58 - 1.8-5.0 HG2 ARG 70 - QD1 LEU 84 far 0 92 0 - 3.3-6.7 QD LYS 80 - QD1 LEU 84 far 0 87 0 - 3.9-6.1 HG2 ARG 78 - QD1 LEU 84 far 0 98 0 - 5.1-7.7 HB2 LEU 86 - QD1 LEU 84 far 0 100 0 - 5.1-7.6 HG LEU 89 - QD1 LEU 84 far 0 63 0 - 7.4-11.2 QB ARG 48 - QD1 LEU 84 far 0 76 0 - 8.2-10.4 HB2 LEU 62 - QD1 LEU 84 far 0 99 0 - 8.8-11.5 Violated in 6 structures by 0.02 A. Peak 2995 from c13no.peaks (1.82, 0.74, 25.37 ppm; 2.40 A): 1 out of 6 assignments used, quality = 1.00: HG LEU 84 + QD1 LEU 84 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 87 - QD1 LEU 84 far 0 95 0 - 3.4-5.5 HB3 ARG 74 - QD1 LEU 84 far 0 73 0 - 4.5-6.7 HG LEU 86 - QD1 LEU 84 far 0 90 0 - 4.7-7.6 HG3 PRO 112 - QD1 LEU 84 far 0 100 0 - 5.9-8.3 HG2 GLN 91 - QD1 LEU 84 far 0 90 0 - 8.3-11.0 Violated in 0 structures by 0.00 A. Peak 2996 from c13no.peaks (3.62, 0.74, 25.37 ppm; 3.24 A): 1 out of 1 assignment used, quality = 0.92: HA ARG 70 + QD1 LEU 84 OK 92 98 95 98 1.9-4.1 3.0/8321=48, 2.5/2573=39...(12) Violated in 7 structures by 0.22 A. Peak 2997 from c13no.peaks (0.28, 0.74, 25.37 ppm; 2.74 A): 1 out of 4 assignments used, quality = 0.97: QD1 LEU 73 + QD1 LEU 84 OK 97 100 100 97 1.6-3.0 2.1/3067=41, 1918=38...(21) ?HB3 LEU 73 - QD1 LEU 84 poor 6 39 63 26 1.8-5.0 1777/3067=11...(7) QD2 LEU 62 - QD1 LEU 84 far 0 99 0 - 6.9-8.5 HB3 ARG 44 - QD1 LEU 84 far 0 89 0 - 6.9-9.8 Violated in 1 structures by 0.02 A. Peak 2998 from c13no.peaks (0.89, 1.76, 41.15 ppm; 3.74 A): 1 out of 6 assignments used, quality = 0.82: QG1 VAL 88 + QB LEU 84 OK 82 95 98 88 2.8-4.1 2.1/3001=44, 3.2/3138=35...(9) QD2 LEU 86 - QB LEU 84 far 15 100 15 - 3.3-7.1 ?HB3 LEU 73 - QB LEU 84 far 2 100 3 - 4.4-7.6 QG2 VAL 77 - QB LEU 84 far 0 99 0 - 7.5-9.3 QQG VAL 104 - QB LEU 84 far 0 78 0 - 8.9-10.9 QG1 VAL 77 - QB LEU 84 far 0 98 0 - 9.0-11.3 Violated in 7 structures by 0.11 A. Peak 2999 from c13no.peaks (1.35, 1.76, 41.15 ppm; 3.32 A): 0 out of 5 assignments used, quality = 0.00: HB3 LEU 89 - QB LEU 84 far 0 89 0 - 4.4-8.5 HB3 LEU 65 - QB LEU 84 far 0 100 0 - 4.9-6.9 HB3 LEU 86 - QB LEU 84 far 0 96 0 - 5.3-7.5 HB3 LEU 93 - QB LEU 84 far 0 85 0 - 9.4-13.2 Violated in 20 structures by 1.46 A. Peak 3000 from c13no.peaks (2.20, 1.76, 41.15 ppm; 4.10 A): 1 out of 3 assignments used, quality = 0.70: HB2 MET 83 + QB LEU 84 OK 70 76 93 100 4.2-5.1 3004/2.3=83...(17) HG3 GLU 81 - QB LEU 84 far 2 76 3 - 4.4-7.2 HG3 GLU 113 - QB LEU 84 far 0 65 0 - 5.7-10.0 Violated in 20 structures by 0.49 A. Peak 3001 from c13no.peaks (2.35, 1.76, 41.15 ppm; 4.16 A): 2 out of 3 assignments used, quality = 0.74: HB VAL 88 + QB LEU 84 OK 67 71 95 99 1.9-5.2 2.1/2998=81...(10) HB2 LEU 87 + QB LEU 84 OK 22 81 28 100 3.5-7.4 3131/2.5=50, 3.9/3011=48...(18) HG2 GLU 67 - QB LEU 84 far 0 68 0 - 8.0-10.1 Violated in 1 structures by 0.00 A. Peak 3002 from c13no.peaks (2.59, 0.74, 25.37 ppm; 3.84 A): 2 out of 3 assignments used, quality = 0.89: HB2 CYS 69 + QD1 LEU 84 OK 68 97 83 85 2.9-5.1 2551/8321=43...(6) HG2 MET 83 + QD1 LEU 84 OK 64 100 65 99 4.1-4.9 2.9/3004=67, 3.3/1636=55...(11) HD3 ARG 44 - QD1 LEU 84 far 0 87 0 - 7.3-8.9 Violated in 16 structures by 0.24 A. Peak 3003 from c13no.peaks (2.36, 0.74, 25.37 ppm; 3.81 A): 0 out of 2 assignments used, quality = 0.00: HG2 GLU 76 - QD1 LEU 84 far 0 57 0 - 6.9-8.4 HG2 GLU 67 - QD1 LEU 84 far 0 89 0 - 7.8-9.0 Violated in 20 structures by 3.48 A. Peak 3004 from c13no.peaks (2.20, 0.74, 25.37 ppm; 3.40 A): 1 out of 4 assignments used, quality = 0.83: HB2 MET 83 + QD1 LEU 84 OK 83 85 100 98 1.8-3.1 3000/2.3=47...(12) HG3 GLU 81 - QD1 LEU 84 far 0 85 0 - 4.6-7.5 HG3 GLU 113 - QD1 LEU 84 far 0 76 0 - 6.7-12.0 HB VAL 77 - QD1 LEU 84 far 0 97 0 - 7.6-9.1 Violated in 0 structures by 0.00 A. Peak 3005 from c13no.peaks (2.58, 1.76, 41.15 ppm; 5.17 A): 1 out of 2 assignments used, quality = 0.66: HB2 CYS 69 + QB LEU 84 OK 66 73 100 90 2.5-5.2 4.6/8249=60, 3002/2.3=43...(6) HG2 MET 83 - QB LEU 84 far 4 87 5 - 5.8-6.9 Violated in 3 structures by 0.03 A. Peak 3006 from c13no.peaks (4.00, 0.74, 25.37 ppm; 3.59 A): 1 out of 5 assignments used, quality = 0.95: HD2 PRO 75 + QD1 LEU 84 OK 95 100 95 100 2.0-4.7 1.8/8315=85, 2683=60...(12) HB3 SER 79 - QD1 LEU 84 far 0 99 0 - 5.0-7.8 HB3 SER 111 - QD1 LEU 84 far 0 97 0 - 5.9-10.4 HA GLN 71 - QD1 LEU 84 far 0 68 0 - 6.1-7.8 HA PRO 112 - QD1 LEU 84 far 0 71 0 - 8.2-10.3 Violated in 12 structures by 0.25 A. Peak 3007 from c13no.peaks (4.34, 0.74, 25.37 ppm; 3.95 A): 1 out of 1 assignment used, quality = 0.98: HA PRO 75 + QD1 LEU 84 OK 98 99 100 99 3.2-4.3 2695=66, 2.2/2697=66...(6) Violated in 11 structures by 0.11 A. Peak 3008 from c13no.peaks (4.20, 1.76, 41.15 ppm; 4.19 A): 0 out of 3 assignments used, quality = 0.00: HA GLU 67 - QB LEU 84 far 0 93 0 - 5.8-7.9 HA LEU 86 - QB LEU 84 far 0 99 0 - 6.4-6.8 HA GLU 76 - QB LEU 84 far 0 100 0 - 9.0-10.8 Violated in 20 structures by 1.70 A. Peak 3009 from c13no.peaks (7.20, 1.76, 41.15 ppm; 3.87 A): 1 out of 3 assignments used, quality = 0.99: H LEU 86 + QB LEU 84 OK 99 99 100 99 4.0-4.5 358/1087=57, 383/2.5=54...(10) HZ PHE 47 - QB LEU 84 far 2 90 3 - 4.7-6.5 HD1 TRP 72 - QB LEU 84 far 0 85 0 - 7.6-10.6 Violated in 20 structures by 0.36 A. Peak 3011 from c13no.peaks (7.58, 1.76, 41.15 ppm; 4.34 A): 1 out of 1 assignment used, quality = 0.96: H LEU 87 + QB LEU 84 OK 96 97 100 100 4.0-5.2 3017/2.5=65, 363/3009=63...(12) Violated in 16 structures by 0.33 A. Peak 3012 from c13no.peaks (7.87, 1.76, 41.15 ppm; 3.74 A): 1 out of 3 assignments used, quality = 1.00: H GLU 85 + QB LEU 84 OK 100 100 100 100 2.0-3.1 1087=93, 355/3013=59...(12) H GLN 82 - QB LEU 84 far 6 73 8 - 4.5-5.9 HE21 GLN 71 - QB LEU 84 far 0 97 0 - 8.7-12.4 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 2 assignments used, quality = 1.00: H LEU 84 + QB LEU 84 OK 100 100 100 100 2.2-2.8 3.2=98, 3025/2.3=58...(17) H ARG 78 - QB LEU 84 far 0 68 0 - 8.2-9.4 Violated in 0 structures by 0.00 A. Peak 3014 from c13no.peaks (8.26, 1.76, 41.15 ppm; 4.68 A): 1 out of 1 assignment used, quality = 0.90: H MET 83 + QB LEU 84 OK 90 90 100 100 4.2-4.9 353/3.2=82, 1074/2.3=74...(7) Violated in 5 structures by 0.04 A. Peak 3015 from c13no.peaks (8.97, 1.76, 41.15 ppm; 5.25 A): 1 out of 1 assignment used, quality = 0.93: H VAL 88 + QB LEU 84 OK 93 93 100 100 3.1-4.7 2768/2998=81...(12) Violated in 0 structures by 0.00 A. Peak 3016 from c13no.peaks (7.20, 3.76, 59.70 ppm; 5.03 A): 2 out of 3 assignments used, quality = 0.97: H LEU 86 + HA LEU 84 OK 93 93 100 100 3.2-3.8 3009/2.5=89, 383=86...(13) HZ PHE 47 + HA LEU 84 OK 57 73 93 83 4.3-5.9 296/3128=48...(4) HD1 TRP 72 - HA LEU 84 far 0 65 0 - 7.8-9.9 Violated in 0 structures by 0.00 A. Peak 3017 from c13no.peaks (7.59, 3.76, 59.70 ppm; 4.35 A): 1 out of 1 assignment used, quality = 0.85: H LEU 87 + HA LEU 84 OK 85 85 100 100 2.7-3.9 3011/2.5=66...(11) Violated in 0 structures by 0.00 A. Peak 3018 from c13no.peaks (7.87, 3.76, 59.70 ppm; 4.62 A): 1 out of 2 assignments used, quality = 1.00: H GLU 85 + HA LEU 84 OK 100 100 100 100 3.4-3.6 3.6=100 H GLN 82 - HA LEU 84 far 0 73 0 - 6.5-7.2 Violated in 0 structures by 0.00 A. Peak 3019 from c13no.peaks (8.05, 3.76, 59.70 ppm; 3.91 A): 1 out of 2 assignments used, quality = 1.00: H LEU 84 + HA LEU 84 OK 100 100 100 100 2.7-2.8 3.0=100 H ARG 78 - HA LEU 84 far 0 68 0 - 8.8-10.4 Violated in 0 structures by 0.00 A. Peak 3020 from c13no.peaks (8.97, 3.76, 59.70 ppm; 5.03 A): 1 out of 1 assignment used, quality = 0.93: H VAL 88 + HA LEU 84 OK 93 93 100 100 2.5-4.0 3098/3123=70...(13) Violated in 0 structures by 0.00 A. Peak 3021 from c13no.peaks (7.88, 1.82, 28.93 ppm; 4.14 A): 1 out of 2 assignments used, quality = 0.82: H GLU 85 + HG LEU 84 OK 82 97 85 99 3.6-5.2 1087/2.5=83, 3024/2.1=73...(6) HE21 GLN 71 - HG LEU 84 far 0 85 0 - 7.8-13.4 Violated in 15 structures by 0.52 A. Peak 3022 from c13no.peaks (8.05, 1.82, 28.93 ppm; 3.56 A): 1 out of 2 assignments used, quality = 0.99: H LEU 84 + HG LEU 84 OK 99 100 100 99 2.2-3.9 3025/2.1=72, 3013/321=70...(10) H ARG 78 - HG LEU 84 far 0 68 0 - 6.9-10.1 Violated in 11 structures by 0.11 A. Peak 3023 from c13no.peaks (7.20, 0.74, 25.37 ppm; 4.57 A): 1 out of 3 assignments used, quality = 0.93: H LEU 86 + QD1 LEU 84 OK 93 93 100 100 4.6-5.0 3009/2.3=83, 358/3024=64...(10) HZ PHE 47 - QD1 LEU 84 far 7 73 10 - 5.2-6.8 HD1 TRP 72 - QD1 LEU 84 far 0 65 0 - 6.1-7.8 Violated in 20 structures by 0.23 A. Peak 3024 from c13no.peaks (7.88, 0.74, 25.37 ppm; 4.08 A): 1 out of 3 assignments used, quality = 0.97: H GLU 85 + QD1 LEU 84 OK 97 97 100 100 3.5-4.2 1087/2.3=84, 3021/2.1=70...(12) HE21 GLN 71 - QD1 LEU 84 far 0 85 0 - 7.7-10.4 H ALA 43 - QD1 LEU 84 far 0 73 0 - 9.3-11.9 Violated in 6 structures by 0.03 A. Peak 3025 from c13no.peaks (8.05, 0.74, 25.37 ppm; 3.34 A): 1 out of 2 assignments used, quality = 1.00: H LEU 84 + QD1 LEU 84 OK 100 100 100 100 1.7-2.1 1080=67, 3013/2.3=64...(19) H ARG 78 - QD1 LEU 84 far 0 68 0 - 5.5-6.7 Violated in 0 structures by 0.00 A. Peak 3026 from c13no.peaks (8.32, 0.74, 25.37 ppm; 4.22 A): 1 out of 2 assignments used, quality = 0.62: H ARG 74 + QD1 LEU 84 OK 62 63 100 98 2.7-4.8 4.8/8315=51, 4.8/3006=46...(12) H GLN 71 - QD1 LEU 84 far 7 93 8 - 4.9-6.2 Violated in 5 structures by 0.09 A. Peak 3027 from c13no.peaks (8.66, 0.74, 25.37 ppm; 4.74 A): 0 out of 3 assignments used, quality = 0.00: H ARG 66 - QD1 LEU 84 far 0 87 0 - 6.2-7.2 HE ARG 44 - QD1 LEU 84 far 0 71 0 - 7.0-10.6 H LEU 65 - QD1 LEU 84 far 0 60 0 - 8.5-9.3 Violated in 20 structures by 1.68 A. Peak 3028 from c13no.peaks (0.75, 2.22, 37.34 ppm; 4.27 A): 0 out of 5 assignments used, quality = 0.00: QD1 LEU 84 - HG3 GLU 81 far 2 96 3 - 4.6-7.5 QD2 LEU 89 - HG3 GLU 81 far 0 93 0 - 7.9-12.0 QD1 LEU 87 - HG3 GLU 81 far 0 96 0 - 8.2-9.7 QD1 LEU 65 - HG3 GLU 81 far 0 100 0 - 9.6-14.2 Violated in 20 structures by 1.89 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: QD2 LEU 89 - HG2 GLU 85 poor 17 56 30 - 3.9-7.9 QD1 LEU 87 - HG2 GLU 85 far 9 58 15 - 4.8-7.4 QD1 LEU 84 - HG2 GLU 85 far 1 58 3 - 4.8-7.1 QD1 LEU 84 - HG2 GLU 81 far 0 96 0 - 5.2-8.2 QD2 LEU 89 - HG2 GLU 81 far 0 93 0 - 7.1-12.2 QD1 LEU 65 - HG2 GLU 85 far 0 65 0 - 7.3-11.0 QD1 LEU 87 - HG2 GLU 81 far 0 96 0 - 8.0-10.2 QD1 LEU 65 - HG2 GLU 81 far 0 100 0 - 8.5-14.3 Violated in 16 structures by 0.33 A. Peak 3030 from c13no.peaks (0.91, 2.26, 37.34 ppm; 4.03 A): 1 out of 6 assignments used, quality = 0.35: QG1 VAL 88 + HG3 GLU 85 OK 35 98 38 95 3.5-6.9 3031/1.8=67, 3032/325=56...(6) QD2 LEU 86 - HG3 GLU 85 far 3 68 5 - 4.6-8.4 QD1 LEU 93 - HG3 GLU 85 far 2 85 3 - 4.9-11.0 QD1 LEU 118 - HG3 GLU 85 far 0 90 0 - 7.6-11.5 QD2 LEU 118 - HG3 GLU 85 far 0 100 0 - 9.1-11.7 Violated in 18 structures by 1.33 A. Peak 3031 from c13no.peaks (0.91, 2.39, 37.34 ppm; 4.35 A): 1 out of 11 assignments used, quality = 0.46: QG1 VAL 88 + HG2 GLU 85 OK 46 98 48 99 3.3-6.8 3030/1.8=85, 3032/326=67...(4) QD2 LEU 86 - HG2 GLU 85 far 10 68 15 - 3.2-8.1 QG1 VAL 88 - HG2 GLU 81 far 0 61 0 - 5.3-9.8 QD1 LEU 93 - HG2 GLU 85 far 0 85 0 - 5.4-10.6 QG1 VAL 77 - HG2 GLU 81 far 0 57 0 - 6.4-13.8 QD1 LEU 118 - HG2 GLU 85 far 0 90 0 - 7.3-11.8 QD2 LEU 86 - HG2 GLU 81 far 0 37 0 - 7.5-11.3 QD2 LEU 118 - HG2 GLU 85 far 0 100 0 - 8.6-12.3 QD1 LEU 93 - HG2 GLU 81 far 0 49 0 - 8.7-15.0 Violated in 15 structures by 1.06 A. Peak 3032 from c13no.peaks (0.92, 4.07, 59.70 ppm; 3.76 A): 1 out of 5 assignments used, quality = 0.87: QG1 VAL 88 + HA GLU 85 OK 87 90 98 99 1.8-4.1 2.1/3151=72, 3033/2.5=47...(9) QD1 LEU 93 - HA GLU 85 far 0 96 0 - 5.8-9.7 QD1 LEU 118 - HA GLU 85 far 0 98 0 - 8.8-10.6 QD2 LEU 118 - HA GLU 85 far 0 99 0 - 9.9-11.3 Violated in 1 structures by 0.02 A. Peak 3033 from c13no.peaks (0.92, 2.12, 30.55 ppm; 4.59 A): 1 out of 5 assignments used, quality = 0.81: QG1 VAL 88 + QB GLU 85 OK 81 90 90 100 3.2-5.6 3032/2.5=85, 3030/2.5=79...(10) QD1 LEU 93 - QB GLU 85 far 0 96 0 - 5.6-9.3 QD1 LEU 118 - QB GLU 85 far 0 98 0 - 7.8-9.7 QD2 LEU 118 - QB GLU 85 far 0 99 0 - 8.6-10.5 Violated in 11 structures by 0.13 A. Peak 3034 from c13no.peaks (4.46, 2.39, 37.34 ppm; 4.82 A): 0 out of 6 assignments used, quality = 0.00: HB2 SER 79 - HG2 GLU 81 poor 18 52 90 38 2.2-6.8 344/4.9=22, 342/5.0=19 HA SER 79 - HG2 GLU 81 poor 16 52 75 40 4.4-7.2 344/4.9=23, 342/5.0=21 HB2 SER 79 - HG2 GLU 85 far 0 89 0 - 5.9-10.0 HA PRO 109 - HG2 GLU 85 far 0 100 0 - 6.4-11.3 HA SER 79 - HG2 GLU 85 far 0 89 0 - 8.2-10.8 HA PRO 109 - HG2 GLU 81 far 0 65 0 - 9.0-14.7 Violated in 2 structures by 0.10 A. Peak 3035 from c13no.peaks (4.46, 2.26, 37.34 ppm; 4.91 A): 0 out of 3 assignments used, quality = 0.00: HB2 SER 79 - HG3 GLU 85 far 0 89 0 - 7.0-10.8 HA SER 79 - HG3 GLU 85 far 0 89 0 - 7.3-11.6 HA PRO 109 - HG3 GLU 85 far 0 100 0 - 7.4-11.4 Violated in 20 structures by 2.76 A. Peak 3036 from c13no.peaks (7.45, 2.26, 37.34 ppm; 4.58 A): 1 out of 1 assignment used, quality = 0.43: H SER 111 + HG3 GLU 85 OK 43 100 45 95 3.6-7.9 3041/2.5=75, 3039/1.8=74...(6) Violated in 16 structures by 1.25 A. Peak 3037 from c13no.peaks (7.85, 2.26, 37.34 ppm; 3.91 A): 1 out of 3 assignments used, quality = 0.82: H GLU 85 + HG3 GLU 85 OK 82 83 100 99 2.0-4.4 1085/1.8=76, 3.0/325=67...(6) H GLN 82 - HG3 GLU 85 far 5 100 5 - 4.7-7.1 H GLU 114 - HG3 GLU 85 far 0 76 0 - 5.7-9.1 Violated in 13 structures by 0.22 A. Peak 3039 from c13no.peaks (7.46, 2.39, 37.34 ppm; 4.72 A): 1 out of 2 assignments used, quality = 0.24: H SER 111 + HG2 GLU 85 OK 24 99 25 97 3.0-7.9 3036/1.8=81, 3041/2.5=80...(4) H SER 111 - HG2 GLU 81 far 0 64 0 - 6.2-11.8 Violated in 15 structures by 1.72 A. Peak 3040 from c13no.peaks (7.86, 2.39, 37.34 ppm; 3.57 A): 2 out of 4 assignments used, quality = 0.97: H GLU 85 + HG2 GLU 85 OK 94 96 100 99 2.0-3.8 1085=75, 3037/1.8=62...(7) H GLN 82 + HG2 GLU 81 OK 53 60 93 96 1.8-4.8 2914/1.8=55, 1062/3.0=54...(8) H GLN 82 - HG2 GLU 85 far 7 97 8 - 3.4-6.9 H GLU 85 - HG2 GLU 81 far 0 58 0 - 4.9-7.1 Violated in 0 structures by 0.00 A. Peak 3041 from c13no.peaks (7.46, 2.12, 30.55 ppm; 4.20 A): 1 out of 2 assignments used, quality = 0.57: H SER 111 + QB GLU 85 OK 57 99 63 92 3.3-6.0 3036/2.5=58, 3039/2.5=57...(6) HE21 GLN 107 - QB GLU 85 far 0 68 0 - 9.9-13.8 Violated in 16 structures by 0.69 A. Peak 3042 from c13no.peaks (7.84, 2.12, 30.55 ppm; 3.89 A): 2 out of 3 assignments used, quality = 0.77: H GLU 85 + QB GLU 85 OK 65 65 100 100 2.0-2.4 3.4=100 H GLN 82 + QB GLU 85 OK 32 100 85 38 3.5-5.0 ~385=22, ~2930=8...(4) H GLU 114 - QB GLU 85 far 0 90 0 - 5.4-8.3 Violated in 0 structures by 0.00 A. Peak 3043 from c13no.peaks (8.93, 2.12, 30.55 ppm; 4.76 A): 1 out of 2 assignments used, quality = 0.26: H GLY 110 + QB GLU 85 OK 26 99 35 74 4.4-7.6 537/3041=71, 3.0/3712=8 H GLU 113 - QB GLU 85 lone 4 100 45 9 3.8-7.7 3725/3738=6, 3812/3784=2 Violated in 19 structures by 1.24 A. Peak 3044 from c13no.peaks (7.85, 4.07, 59.70 ppm; 3.65 A): 1 out of 3 assignments used, quality = 0.83: H GLU 85 + HA GLU 85 OK 83 83 100 100 2.7-2.9 3.0=100 H GLN 82 - HA GLU 85 far 0 100 0 - 6.0-7.2 H GLU 114 - HA GLU 85 far 0 76 0 - 6.6-8.1 Violated in 0 structures by 0.00 A. Peak 3045 from c13no.peaks (8.96, 4.07, 59.70 ppm; 4.05 A): 1 out of 1 assignment used, quality = 1.00: H VAL 88 + HA GLU 85 OK 100 100 100 100 3.2-4.5 372=98, 1121/3151=62...(6) Violated in 6 structures by 0.10 A. Peak 3046 from c13no.peaks (1.33, 4.19, 58.51 ppm; 3.63 A): 1 out of 4 assignments used, quality = 0.99: HB3 LEU 86 + HA LEU 86 OK 99 99 100 100 2.2-2.9 2.9=100 HB3 LEU 89 - HA LEU 86 far 12 100 13 - 3.4-6.6 HB3 LEU 65 - HA LEU 86 far 0 89 0 - 9.1-11.6 Violated in 0 structures by 0.00 A. Peak 3047 from c13no.peaks (0.69, 1.34, 41.68 ppm; 3.64 A): 1 out of 2 assignments used, quality = 0.78: QD1 LEU 86 + HB3 LEU 86 OK 78 78 100 100 1.9-2.9 3.1=100 Violated in 0 structures by 0.00 A. Peak 3048 from c13no.peaks (0.89, 1.34, 41.68 ppm; 3.40 A): 1 out of 6 assignments used, quality = 1.00: QD2 LEU 86 + HB3 LEU 86 OK 100 100 100 100 1.9-3.2 3.1=100 QG1 VAL 88 - HB3 LEU 86 far 0 83 0 - 5.3-8.2 QG2 VAL 77 - HB3 LEU 86 far 0 100 0 - 6.8-12.8 QG1 VAL 77 - HB3 LEU 86 far 0 90 0 - 9.2-14.5 QQG VAL 104 - HB3 LEU 86 far 0 92 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 3049 from c13no.peaks (0.74, 0.89, 23.10 ppm; 2.40 A): 1 out of 7 assignments used, quality = 0.36: QD1 LEU 87 + QD2 LEU 86 OK 36 99 55 66 1.8-3.5 3.1/3052=21, 3121/2.1=16...(11) QD1 LEU 84 - QD2 LEU 86 far 2 99 3 - 3.1-6.8 QD2 LEU 89 - QD2 LEU 86 far 0 99 0 - 5.0-8.0 QD2 LEU 45 - QD2 LEU 86 far 0 90 0 - 7.1-11.1 QD1 LEU 65 - QD2 LEU 86 far 0 99 0 - 7.2-9.6 QD2 LEU 89 - QD2 LEU 122 far 0 75 0 - 9.0-11.1 Violated in 18 structures by 0.72 A. Peak 3050 from c13no.peaks (1.81, 0.89, 23.10 ppm; 2.75 A): 3 out of 12 assignments used, quality = 1.00: HG LEU 86 + QD2 LEU 86 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 ARG 103 + QD2 LEU 122 OK 31 54 75 76 1.9-4.5 2.5/4008=21, ~4007=17...(14) HG LEU 87 + QD2 LEU 86 OK 20 100 23 90 1.6-5.4 2.1/3049=67, 3.0/3052=30...(12) HG2 ARG 123 - QD2 LEU 122 far 7 72 10 - 3.0-7.3 HB ILE 100 - QD2 LEU 122 far 0 77 0 - 3.8-6.6 HG LEU 84 - QD2 LEU 86 far 0 99 0 - 3.9-8.8 HB3 ARG 124 - QD2 LEU 122 far 0 71 0 - 5.4-8.5 QB ARG 48 - QD2 LEU 86 far 0 63 0 - 6.4-9.2 HG3 PRO 112 - QD2 LEU 86 far 0 97 0 - 7.5-10.9 HG2 GLN 91 - QD2 LEU 86 far 0 65 0 - 7.7-10.3 HB3 ARG 74 - QD2 LEU 86 far 0 95 0 - 8.5-12.7 HB3 GLU 41 - QD2 LEU 86 far 0 92 0 - 8.6-13.0 Violated in 0 structures by 0.00 A. Peak 3051 from c13no.peaks (1.34, 0.89, 23.10 ppm; 3.39 A): 1 out of 6 assignments used, quality = 1.00: HB3 LEU 86 + QD2 LEU 86 OK 100 100 100 100 1.9-3.2 3.1=100 HB3 LEU 89 - QD2 LEU 86 far 0 99 0 - 4.7-7.9 HB3 LEU 93 - QD2 LEU 86 far 0 60 0 - 7.4-12.1 HB3 LEU 65 - QD2 LEU 86 far 0 98 0 - 7.7-10.6 HB3 LEU 93 - QD2 LEU 122 far 0 40 0 - 8.6-13.1 Violated in 0 structures by 0.00 A. Peak 3052 from c13no.peaks (2.31, 0.89, 23.10 ppm; 3.72 A): 1 out of 6 assignments used, quality = 0.72: HB2 LEU 87 + QD2 LEU 86 OK 72 78 95 97 1.9-4.5 3.1/3049=77, 3.9/1105=40...(13) HB VAL 88 - QD2 LEU 86 far 7 87 8 - 4.1-8.1 HG2 PRO 97 - QD2 LEU 122 far 1 56 3 - 4.6-10.0 QG GLU 125 - QD2 LEU 122 lone 0 78 45 0 2.4-7.0 HB2 PRO 126 - QD2 LEU 122 far 0 76 0 - 4.6-11.2 QB GLN 107 - QD2 LEU 122 far 0 76 0 - 5.3-8.2 Violated in 13 structures by 0.19 A. Peak 3053 from c13no.peaks (1.34, 0.67, 25.37 ppm; 3.39 A): 1 out of 5 assignments used, quality = 1.00: HB3 LEU 86 + QD1 LEU 86 OK 100 100 100 100 1.9-2.9 3.1=100 HB3 LEU 89 - QD1 LEU 86 far 0 99 0 - 6.5-9.2 HB3 LEU 65 - QD1 LEU 86 far 0 98 0 - 8.8-11.5 HB3 LEU 93 - QD1 LEU 86 far 0 60 0 - 9.0-13.2 Violated in 0 structures by 0.00 A. Peak 3054 from c13no.peaks (1.81, 0.67, 25.37 ppm; 2.91 A): 1 out of 8 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 10 100 10 - 3.2-5.4 HG LEU 84 - QD1 LEU 86 far 0 99 0 - 5.8-8.2 QB ARG 48 - QD1 LEU 86 far 0 63 0 - 7.1-10.0 HB3 GLU 41 - QD1 LEU 86 far 0 92 0 - 8.5-12.9 HG2 GLN 91 - QD1 LEU 86 far 0 65 0 - 8.8-11.4 HB3 ARG 74 - QD1 LEU 86 far 0 95 0 - 9.1-11.7 HG3 PRO 112 - QD1 LEU 86 far 0 97 0 - 9.3-11.6 Violated in 0 structures by 0.00 A. Peak 3055 from c13no.peaks (1.77, 0.67, 25.37 ppm; 2.89 A): 2 out of 9 assignments used, quality = 0.99: HB2 LEU 86 + QD1 LEU 86 OK 98 99 100 99 2.0-2.7 3.1=83, 342/2.1=63...(13) QE MET 83 + QD1 LEU 86 OK 24 100 33 74 1.7-6.0 1782/3068=39...(5) QB LEU 84 - QD1 LEU 86 far 0 90 0 - 5.3-6.9 HG2 ARG 78 - QD1 LEU 86 far 0 100 0 - 6.1-10.8 QB ARG 48 - QD1 LEU 86 far 0 97 0 - 7.1-10.0 HB3 GLU 41 - QD1 LEU 86 far 0 73 0 - 8.5-12.9 HB3 ARG 74 - QD1 LEU 86 far 0 68 0 - 9.1-11.7 HG2 ARG 70 - QD1 LEU 86 far 0 65 0 - 9.5-12.6 Violated in 0 structures by 0.00 A. Peak 3056 from c13no.peaks (2.16, 0.67, 25.37 ppm; 4.14 A): 1 out of 4 assignments used, quality = 0.74: HG3 MET 83 + QD1 LEU 86 OK 74 99 80 94 1.8-6.2 1.8/3058=65, 3.9/3062=56...(5) QG GLU 90 - QD1 LEU 86 far 7 89 8 - 4.1-7.3 QB GLN 71 - QD1 LEU 86 far 0 90 0 - 9.1-11.6 HB2 LEU 68 - QD1 LEU 86 far 0 99 0 - 9.6-11.6 Violated in 9 structures by 0.47 A. Peak 3057 from c13no.peaks (2.26, 0.67, 25.37 ppm; 4.04 A): 0 out of 4 assignments used, quality = 0.00: HG3 GLU 85 - QD1 LEU 86 far 0 100 0 - 5.1-8.4 HB2 LEU 89 - QD1 LEU 86 far 0 99 0 - 5.9-8.7 HG2 PRO 40 - QD1 LEU 86 far 0 98 0 - 9.4-13.3 HG3 GLU 76 - QD1 LEU 86 far 0 68 0 - 9.9-14.3 Violated in 20 structures by 2.14 A. Peak 3058 from c13no.peaks (2.62, 0.67, 25.37 ppm; 4.59 A): 1 out of 3 assignments used, quality = 0.54: HG2 MET 83 + QD1 LEU 86 OK 54 73 75 98 1.9-6.7 1.8/3056=88, 3.9/3062=67...(5) HD3 ARG 44 - QD1 LEU 86 far 0 97 0 - 5.9-8.2 HB2 CYS 69 - QD1 LEU 86 far 0 87 0 - 6.7-8.5 Violated in 13 structures by 0.52 A. Peak 3059 from c13no.peaks (2.75, 0.67, 25.37 ppm; 3.99 A): 0 out of 4 assignments used, quality = 0.00: HD3 ARG 78 - QD1 LEU 86 far 0 83 0 - 4.9-11.4 HA ARG 44 - QD1 LEU 86 far 0 85 0 - 7.1-9.9 QB PRO 40 - QD1 LEU 86 far 0 90 0 - 7.5-11.6 HB3 TRP 72 - QD1 LEU 86 far 0 97 0 - 8.5-10.7 Violated in 20 structures by 2.60 A. Peak 3060 from c13no.peaks (3.09, 0.67, 25.37 ppm; 3.99 A): 0 out of 4 assignments used, quality = 0.00: HD2 ARG 78 - QD1 LEU 86 far 0 68 0 - 5.3-11.1 HA CYS 69 - QD1 LEU 86 far 0 65 0 - 6.9-9.1 HE2 LYS 80 - QD1 LEU 86 far 0 99 0 - 8.4-12.1 HB2 PHE 92 - QD1 LEU 86 far 0 95 0 - 9.5-11.3 Violated in 20 structures by 2.65 A. Peak 3061 from c13no.peaks (3.23, 0.67, 25.37 ppm; 3.65 A): 0 out of 2 assignments used, quality = 0.00: HA LEU 73 - QD1 LEU 86 far 0 100 0 - 5.4-7.8 HD2 ARG 70 - QD1 LEU 86 far 0 100 0 - 10.0-12.5 Violated in 20 structures by 2.79 A. Peak 3062 from c13no.peaks (3.68, 0.67, 25.37 ppm; 3.66 A): 1 out of 1 assignment used, quality = 0.83: HA MET 83 + QD1 LEU 86 OK 83 90 95 96 1.8-4.5 2975/2.1=53...(8) Violated in 6 structures by 0.17 A. Peak 3063 from c13no.peaks (1.77, 1.34, 41.68 ppm; 3.07 A): 1 out of 7 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 poor 13 100 25 51 1.8-7.4 1782/3065=28, ~3056=11...(5) QB LEU 84 - HB3 LEU 86 far 0 90 0 - 5.3-7.5 HG2 ARG 78 - HB3 LEU 86 far 0 100 0 - 8.4-13.2 QB ARG 48 - HB3 LEU 86 far 0 97 0 - 9.3-12.4 HG3 PRO 109 - HB3 LEU 86 far 0 76 0 - 9.8-13.7 Violated in 0 structures by 0.00 A. Peak 3064 from c13no.peaks (1.82, 1.34, 41.68 ppm; 3.20 A): 1 out of 4 assignments used, quality = 0.95: HG LEU 86 + HB3 LEU 86 OK 95 95 100 100 2.4-3.0 3.0=100 HG LEU 87 - HB3 LEU 86 far 10 97 10 - 3.3-6.9 HG LEU 84 - HB3 LEU 86 far 0 100 0 - 6.6-9.5 HG3 PRO 112 - HB3 LEU 86 far 0 100 0 - 8.5-11.8 Violated in 0 structures by 0.00 A. Peak 3065 from c13no.peaks (-0.66, 1.34, 41.68 ppm; 4.07 A): 1 out of 1 assignment used, quality = 0.42: QD2 LEU 73 + HB3 LEU 86 OK 42 83 53 97 3.5-5.8 3068/3.1=62, 3066/3.0=43...(9) Violated in 19 structures by 0.90 A. Peak 3066 from c13no.peaks (-0.64, 1.81, 27.63 ppm; 4.41 A): 1 out of 1 assignment used, quality = 0.95: QD2 LEU 73 + HG LEU 86 OK 95 100 95 100 3.3-5.4 3068/2.1=98...(13) Violated in 2 structures by 0.10 A. Peak 3067 from c13no.peaks (-0.64, 0.74, 25.37 ppm; 3.47 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + QD1 LEU 84 OK 100 100 100 100 1.7-3.7 2.1/8312=79, 2938/2.3=48...(23) Violated in 2 structures by 0.03 A. Peak 3068 from c13no.peaks (-0.64, 0.67, 25.37 ppm; 2.98 A): 1 out of 1 assignment used, quality = 0.83: QD2 LEU 73 + QD1 LEU 86 OK 83 100 93 90 2.1-4.4 3066/2.1=30...(12) Violated in 13 structures by 0.22 A. Peak 3070 from c13no.peaks (1.36, 1.76, 41.68 ppm; 3.12 A): 1 out of 5 assignments used, quality = 0.73: HB3 LEU 86 + HB2 LEU 86 OK 73 73 100 100 1.8-1.8 1.8=100 HB3 LEU 89 - HB2 LEU 86 far 0 60 0 - 5.5-8.8 HB3 LEU 93 - HB2 LEU 86 far 0 99 0 - 8.7-13.7 HB3 LEU 65 - HB2 LEU 86 far 0 95 0 - 9.3-12.9 Violated in 0 structures by 0.00 A. Peak 3071 from c13no.peaks (7.19, 1.34, 41.68 ppm; 4.00 A): 1 out of 2 assignments used, quality = 1.00: H LEU 86 + HB3 LEU 86 OK 100 100 100 100 2.1-3.5 4.0=99, 3073/1.8=76...(17) HZ PHE 47 - HB3 LEU 86 far 0 95 0 - 6.9-8.7 Violated in 0 structures by 0.00 A. Peak 3072 from c13no.peaks (7.39, 1.34, 41.68 ppm; 4.79 A): 0 out of 3 assignments used, quality = 0.00: HH2 TRP 72 - HB3 LEU 86 far 2 97 3 - 5.3-7.8 HZ2 TRP 72 - HB3 LEU 86 far 0 78 0 - 6.4-8.8 QE PHE 47 - HB3 LEU 86 far 0 87 0 - 6.8-8.9 Violated in 20 structures by 1.41 A. Peak 3073 from c13no.peaks (7.20, 1.76, 41.68 ppm; 3.93 A): 1 out of 3 assignments used, quality = 0.97: H LEU 86 + HB2 LEU 86 OK 97 97 100 100 2.1-3.7 4.0=94, 1096/1.8=80...(15) HZ PHE 47 - HB2 LEU 86 far 0 83 0 - 6.0-9.0 HD1 TRP 72 - HB2 LEU 86 far 0 76 0 - 9.2-13.2 Violated in 0 structures by 0.00 A. Peak 3074 from c13no.peaks (7.38, 1.76, 41.68 ppm; 5.00 A): 0 out of 3 assignments used, quality = 0.00: HH2 TRP 72 - HB2 LEU 86 poor 19 85 23 - 4.7-8.0 HZ2 TRP 72 - HB2 LEU 86 far 7 93 8 - 5.3-8.9 QE PHE 47 - HB2 LEU 86 far 0 97 0 - 6.0-8.8 Violated in 17 structures by 0.96 A. Peak 3075 from c13no.peaks (7.19, 1.81, 27.63 ppm; 3.52 A): 1 out of 3 assignments used, quality = 0.92: H LEU 86 + HG LEU 86 OK 92 100 93 100 1.5-4.5 3077/2.1=65, 1099/2.1=62...(19) HZ PHE 47 - HG LEU 86 far 0 95 0 - 5.2-8.9 HD1 TRP 72 - HG LEU 86 far 0 90 0 - 9.2-11.9 Violated in 9 structures by 0.21 A. Peak 3076 from c13no.peaks (7.57, 1.81, 27.63 ppm; 4.46 A): 1 out of 1 assignment used, quality = 1.00: H LEU 87 + HG LEU 86 OK 100 100 100 100 1.6-4.6 1105/2.1=82, 359/3075=75...(15) Violated in 1 structures by 0.01 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 1.8-4.2 1098=98, 3075/2.1=70...(16) HZ PHE 47 - QD2 LEU 86 far 0 95 0 - 4.7-7.2 HD1 TRP 72 - QD2 LEU 86 far 0 90 0 - 7.1-9.8 Violated in 14 structures by 0.33 A. Peak 3078 from c13no.peaks (7.38, 0.89, 23.10 ppm; 4.06 A): 2 out of 6 assignments used, quality = 0.77: HH2 TRP 72 + QD2 LEU 86 OK 65 85 88 88 2.4-5.6 205/3049=52, ~3081=36...(6) HZ2 TRP 72 + QD2 LEU 86 OK 32 93 45 77 3.3-6.4 193=37, 3081/2.1=32...(6) H ARG 103 - QD2 LEU 122 poor 18 54 33 - 4.2-6.1 H ILE 100 - QD2 LEU 122 poor 13 63 20 - 4.0-7.4 QE PHE 47 - QD2 LEU 86 far 12 97 13 - 4.7-6.9 H GLU 67 - QD2 LEU 86 far 0 98 0 - 9.0-12.2 Violated in 8 structures by 0.22 A. Peak 3079 from c13no.peaks (8.00, 0.89, 23.10 ppm; 3.48 A): 0 out of 5 assignments used, quality = 0.00: H ARG 124 - QD2 LEU 122 far 6 78 8 - 3.5-5.5 H LEU 73 - QD2 LEU 86 far 0 97 0 - 5.7-9.0 H ARG 78 - QD2 LEU 86 far 0 73 0 - 7.3-11.8 H ARG 108 - QD2 LEU 122 far 0 68 0 - 7.8-10.4 H CYS 49 - QD2 LEU 86 far 0 71 0 - 9.7-12.7 Violated in 20 structures by 1.44 A. Peak 3080 from c13no.peaks (7.19, 0.67, 25.37 ppm; 3.74 A): 1 out of 3 assignments used, quality = 1.00: H LEU 86 + QD1 LEU 86 OK 100 100 100 100 3.1-4.3 1099=97, 3075/2.1=74...(15) HZ PHE 47 - QD1 LEU 86 far 0 95 0 - 5.6-7.9 HD1 TRP 72 - QD1 LEU 86 far 0 90 0 - 7.2-10.2 Violated in 14 structures by 0.22 A. Peak 3081 from c13no.peaks (7.36, 0.67, 25.37 ppm; 4.64 A): 1 out of 3 assignments used, quality = 0.77: HZ2 TRP 72 + QD1 LEU 86 OK 77 98 83 95 3.9-6.3 198/3068=74, ~3078=36...(7) QE PHE 47 - QD1 LEU 86 far 0 95 0 - 5.6-7.4 H TRP 72 - QD1 LEU 86 far 0 97 0 - 8.3-10.4 Violated in 13 structures by 0.39 A. Peak 3082 from c13no.peaks (7.57, 0.67, 25.37 ppm; 4.89 A): 1 out of 1 assignment used, quality = 1.00: H LEU 87 + QD1 LEU 86 OK 100 100 100 100 3.4-4.6 1105/2.1=92, 3076/2.1=84...(8) Violated in 0 structures by 0.00 A. Peak 3083 from c13no.peaks (7.57, 1.34, 41.68 ppm; 4.45 A): 1 out of 1 assignment used, quality = 1.00: H LEU 87 + HB3 LEU 86 OK 100 100 100 100 2.5-4.3 4.3=100 Violated in 0 structures by 0.00 A. Peak 3084 from c13no.peaks (7.57, 1.76, 41.68 ppm; 4.18 A): 1 out of 1 assignment used, quality = 1.00: H LEU 87 + HB2 LEU 86 OK 100 100 100 100 2.2-4.2 4.3=90, 1108/1.8=80...(9) Violated in 1 structures by 0.00 A. Peak 3085 from c13no.peaks (7.36, 4.19, 58.51 ppm; 3.50 A): 1 out of 4 assignments used, quality = 0.69: H ARG 103 + HA ARG 103 OK 69 69 100 100 2.8-2.9 3.0=100 H ILE 100 - HA ARG 103 far 0 67 0 - 6.9-8.1 QE PHE 47 - HA LEU 86 far 0 95 0 - 7.3-8.2 HZ2 TRP 72 - HA LEU 86 far 0 98 0 - 7.9-9.7 Violated in 0 structures by 0.00 A. Peak 3086 from c13no.peaks (7.19, 4.19, 58.51 ppm; 4.11 A): 1 out of 2 assignments used, quality = 1.00: H LEU 86 + HA LEU 86 OK 100 100 100 100 2.8-2.9 3.0=100 HZ PHE 47 - HA LEU 86 far 0 95 0 - 6.9-8.2 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 3 assignments used, quality = 0.63: H GLU 90 + HA LEU 86 OK 63 73 90 95 3.1-5.4 408=69, 412/3088=49...(4) H GLY 94 - HA LEU 86 far 0 100 0 - 8.6-11.9 H ALA 117 - HA ARG 103 far 0 63 0 - 10.0-12.6 Violated in 11 structures by 0.35 A. Peak 3088 from c13no.peaks (8.52, 4.19, 58.51 ppm; 4.40 A): 1 out of 4 assignments used, quality = 0.84: H LEU 89 + HA LEU 86 OK 84 97 93 94 4.0-5.4 366/3.6=53, 1131/1886=53...(4) H GLY 127 - HA ARG 103 far 0 34 0 - 6.0-17.8 H GLN 101 - HA ARG 103 far 0 47 0 - 6.7-7.2 H SER 79 - HA LEU 86 far 0 78 0 - 10.0-13.0 Violated in 18 structures by 0.46 A. Peak 3089 from c13no.peaks (7.12, 1.00, 24.39 ppm; 3.75 A): 2 out of 2 assignments used, quality = 0.86: HZ3 TRP 72 + QD2 LEU 87 OK 76 78 98 99 1.9-4.2 2.4/204=75, 215=58...(12) HE3 TRP 72 + QD2 LEU 87 OK 41 99 43 97 2.6-5.9 2.5/215=51, 325/204=49...(9) Violated in 5 structures by 0.09 A. Peak 3090 from c13no.peaks (7.39, 1.00, 24.39 ppm; 3.30 A): 2 out of 3 assignments used, quality = 1.00: HH2 TRP 72 + QD2 LEU 87 OK 100 100 100 100 1.7-3.7 204=100, 2.5/8227=46...(13) QE PHE 47 + QD2 LEU 87 OK 41 65 73 86 2.0-4.8 ~296=30, ~8274=26...(14) H GLU 67 - QD2 LEU 87 far 0 99 0 - 6.6-10.0 Violated in 0 structures by 0.00 A. Peak 3091 from c13no.peaks (7.58, 1.00, 24.39 ppm; 3.60 A): 1 out of 1 assignment used, quality = 0.97: H LEU 87 + QD2 LEU 87 OK 97 97 100 100 1.5-3.6 1106=89, 1104/2.1=68...(15) Violated in 1 structures by 0.01 A. Peak 3092 from c13no.peaks (7.74, 1.00, 24.39 ppm; 4.96 A): 1 out of 1 assignment used, quality = 0.42: H GLU 90 + QD2 LEU 87 OK 42 100 48 88 5.0-6.4 407/847=75, 405/3093=53 Violated in 20 structures by 0.98 A. Peak 3093 from c13no.peaks (8.97, 1.00, 24.39 ppm; 4.37 A): 1 out of 1 assignment used, quality = 0.97: H VAL 88 + QD2 LEU 87 OK 97 97 100 100 1.7-4.5 3.6/847=74, 3098/2.1=69...(14) Violated in 4 structures by 0.01 A. Peak 3094 from c13no.peaks (7.14, 0.74, 27.63 ppm; 4.42 A): 1 out of 1 assignment used, quality = 0.40: HE3 TRP 72 + QD1 LEU 87 OK 40 57 70 99 1.8-6.7 8228/2.1=77, 4.3/205=48...(12) Violated in 12 structures by 0.62 A. Peak 3095 from c13no.peaks (7.39, 0.74, 27.63 ppm; 4.35 A): 3 out of 4 assignments used, quality = 1.00: HH2 TRP 72 + QD1 LEU 87 OK 97 97 100 100 1.9-4.4 204/2.1=92, 205=85...(17) QE PHE 47 + QD1 LEU 87 OK 84 85 100 99 1.8-4.5 2.2/8274=70, ~296=53...(19) HZ2 TRP 72 + QD1 LEU 87 OK 63 76 83 100 1.8-5.8 2.5/205=68, ~204=56...(16) H GLU 67 - QD1 LEU 87 far 3 100 3 - 5.0-9.3 Violated in 0 structures by 0.00 A. Peak 3096 from c13no.peaks (7.57, 0.74, 27.63 ppm; 3.82 A): 1 out of 2 assignments used, quality = 1.00: H LEU 87 + QD1 LEU 87 OK 100 100 100 100 1.2-2.6 1104=99, 1106/2.1=73...(19) H ARG 46 - QD1 LEU 87 far 0 60 0 - 6.8-10.3 Violated in 2 structures by 0.01 A. Peak 3097 from c13no.peaks (8.03, 0.74, 27.63 ppm; 4.69 A): 1 out of 3 assignments used, quality = 0.86: H LEU 84 + QD1 LEU 87 OK 86 89 98 100 3.1-4.8 3.0/3123=87, 3.2/3117=52...(17) H CYS 49 - QD1 LEU 87 far 0 100 0 - 7.5-9.9 H ARG 78 - QD1 LEU 87 far 0 100 0 - 7.5-10.9 Violated in 9 structures by 0.19 A. Peak 3098 from c13no.peaks (8.97, 0.74, 27.63 ppm; 4.57 A): 1 out of 1 assignment used, quality = 0.97: H VAL 88 + QD1 LEU 87 OK 97 97 100 100 1.4-3.8 3093/2.1=79, 364/1104=75...(19) Violated in 0 structures by 0.00 A. Peak 3099 from c13no.peaks (7.20, 1.81, 26.98 ppm; 4.34 A): 2 out of 3 assignments used, quality = 0.90: HZ PHE 47 + HG LEU 87 OK 87 92 95 99 2.4-5.1 296=91, 292/2.1=47...(11) H LEU 86 + HG LEU 87 OK 22 100 23 100 3.3-6.2 1097/2.1=67, 359/3100=66...(10) HD1 TRP 72 - HG LEU 87 far 0 87 0 - 5.9-7.7 Violated in 0 structures by 0.00 A. Peak 3100 from c13no.peaks (7.57, 1.81, 26.98 ppm; 3.81 A): 1 out of 2 assignments used, quality = 1.00: H LEU 87 + HG LEU 87 OK 100 100 100 100 1.5-4.4 1104/2.1=77, 1106/2.1=72...(14) H ARG 46 - HG LEU 87 far 0 60 0 - 8.5-11.7 Violated in 3 structures by 0.08 A. Peak 3101 from c13no.peaks (7.82, 1.81, 26.98 ppm; 5.00 A): 0 out of 0 assignments used, quality = 0.00: Peak 3102 from c13no.peaks (8.97, 1.81, 26.98 ppm; 5.00 A): 1 out of 1 assignment used, quality = 0.97: H VAL 88 + HG LEU 87 OK 97 97 100 100 2.2-4.8 3093/2.1=88, 3098/2.1=85...(14) Violated in 0 structures by 0.00 A. Peak 3103 from c13no.peaks (7.20, 1.69, 42.26 ppm; 4.97 A): 2 out of 3 assignments used, quality = 0.97: HZ PHE 47 + HB3 LEU 87 OK 92 92 100 100 1.8-4.9 296/3.0=79, 321/4.2=55...(9) H LEU 86 + HB3 LEU 87 OK 64 100 65 100 5.1-6.1 359/3.9=80, 1097/3.1=72...(6) HD1 TRP 72 - HB3 LEU 87 far 0 87 0 - 6.4-9.8 Violated in 0 structures by 0.00 A. Peak 3104 from c13no.peaks (8.96, 1.69, 42.26 ppm; 4.48 A): 1 out of 1 assignment used, quality = 1.00: H VAL 88 + HB3 LEU 87 OK 100 100 100 100 2.3-4.3 4.2=100 Violated in 0 structures by 0.00 A. Peak 3105 from c13no.peaks (7.20, 2.33, 42.26 ppm; 4.79 A): 2 out of 3 assignments used, quality = 0.87: HZ PHE 47 + HB2 LEU 87 OK 78 78 100 99 2.3-4.6 296/3.0=64, 321/4.2=44...(12) H LEU 86 + HB2 LEU 87 OK 41 96 43 100 4.0-6.4 363/3.9=75, 1097/3.1=65...(13) HD1 TRP 72 - HB2 LEU 87 far 0 71 0 - 7.0-9.8 Violated in 0 structures by 0.00 A. Peak 3106 from c13no.peaks (7.58, 2.33, 42.26 ppm; 4.07 A): 1 out of 1 assignment used, quality = 0.97: H LEU 87 + HB2 LEU 87 OK 97 97 100 100 2.2-3.7 3.9=100 Violated in 0 structures by 0.00 A. Peak 3107 from c13no.peaks (8.96, 2.33, 42.26 ppm; 4.34 A): 1 out of 1 assignment used, quality = 1.00: H VAL 88 + HB2 LEU 87 OK 100 100 100 100 2.0-4.3 4.2=100 Violated in 0 structures by 0.00 A. Peak 3108 from c13no.peaks (7.58, 1.69, 42.26 ppm; 4.13 A): 1 out of 1 assignment used, quality = 0.97: H LEU 87 + HB3 LEU 87 OK 97 97 100 100 2.8-3.6 3.9=100 Violated in 0 structures by 0.00 A. Peak 3109 from c13no.peaks (0.74, 1.00, 24.39 ppm; 2.60 A): 2 out of 6 assignments used, quality = 1.00: QD1 LEU 87 + QD2 LEU 87 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 LEU 84 + QD2 LEU 87 OK 25 100 30 82 2.3-5.4 2997/3110=34...(13) ?HB3 LEU 73 - QD2 LEU 87 poor 8 95 23 37 1.9-5.8 1918/3110=13...(7) QD2 LEU 45 - QD2 LEU 87 far 0 96 0 - 4.4-9.1 QD1 LEU 65 - QD2 LEU 87 far 0 96 0 - 5.6-8.6 QD2 LEU 89 - QD2 LEU 87 far 0 100 0 - 6.3-8.4 Violated in 0 structures by 0.00 A. Peak 3110 from c13no.peaks (0.27, 1.00, 24.39 ppm; 3.13 A): 1 out of 4 assignments used, quality = 0.99: QD1 LEU 73 + QD2 LEU 87 OK 99 99 100 100 1.6-3.8 3115/2.1=68, 2.1/3134=57...(30) ?HB3 LEU 73 - QD2 LEU 87 poor 14 39 38 - 1.9-5.8 HB3 ARG 44 - QD2 LEU 87 far 4 81 5 - 3.0-7.3 QD2 LEU 62 - QD2 LEU 87 far 0 96 0 - 6.1-8.6 Violated in 8 structures by 0.10 A. Peak 3111 from c13no.peaks (1.80, 1.00, 24.39 ppm; 3.04 A): 2 out of 7 assignments used, quality = 1.00: HG LEU 87 + QD2 LEU 87 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 86 + QD2 LEU 87 OK 80 100 85 94 1.5-4.4 ~3049=34, 3121/2.1=27...(16) HG LEU 84 - QD2 LEU 87 far 5 92 5 - 3.2-7.2 QB ARG 48 - QD2 LEU 87 far 0 81 0 - 4.4-7.8 HB3 GLU 41 - QD2 LEU 87 far 0 99 0 - 7.0-11.4 HG3 PRO 112 - QD2 LEU 87 far 0 87 0 - 7.2-10.4 HB3 ARG 74 - QD2 LEU 87 far 0 99 0 - 7.4-10.9 Violated in 0 structures by 0.00 A. Peak 3113 from c13no.peaks (2.33, 1.00, 24.39 ppm; 3.52 A): 1 out of 3 assignments used, quality = 1.00: HB2 LEU 87 + QD2 LEU 87 OK 100 100 100 100 1.9-3.2 3.1=100 HB VAL 88 - QD2 LEU 87 far 10 100 10 - 3.1-7.1 HG2 GLU 41 - QD2 LEU 87 far 0 97 0 - 8.8-12.6 Violated in 0 structures by 0.00 A. Peak 3114 from c13no.peaks (1.76, 1.00, 24.39 ppm; 3.08 A): 2 out of 11 assignments used, quality = 0.53: HB2 LEU 86 + QD2 LEU 87 OK 38 98 50 77 1.5-4.3 3084/1106=27...(8) QE MET 83 + QD2 LEU 87 OK 25 87 35 81 1.8-6.1 1635/3110=35...(10) QB LEU 84 - QD2 LEU 87 poor 20 100 20 98 3.4-6.2 2.5/3124=37, 3117/2.1=37...(17) ?HB3 LEU 73 - QD2 LEU 87 poor 10 28 35 - 1.9-5.8 QB ARG 48 - QD2 LEU 87 far 0 65 0 - 4.4-7.8 HG2 ARG 70 - QD2 LEU 87 far 0 97 0 - 6.4-10.1 HB2 LEU 45 - QD2 LEU 87 far 0 100 0 - 6.7-11.6 HG LEU 89 - QD2 LEU 87 far 0 73 0 - 6.7-9.3 QD LYS 80 - QD2 LEU 87 far 0 93 0 - 7.3-10.8 HG2 ARG 78 - QD2 LEU 87 far 0 95 0 - 7.5-10.9 HB2 LEU 62 - QD2 LEU 87 far 0 100 0 - 9.4-12.8 Violated in 14 structures by 0.38 A. Peak 3115 from c13no.peaks (0.27, 0.74, 27.63 ppm; 2.92 A): 1 out of 4 assignments used, quality = 0.88: QD1 LEU 73 + QD1 LEU 87 OK 88 99 90 99 1.6-4.1 3110/2.1=56, 2.1/3133=41...(28) ?HB3 LEU 73 - QD1 LEU 87 poor 10 39 25 - 2.1-5.4 HB3 ARG 44 - QD1 LEU 87 far 4 81 5 - 3.0-8.0 QD2 LEU 62 - QD1 LEU 87 far 0 96 0 - 5.1-8.1 Violated in 6 structures by 0.19 A. Peak 3116 from c13no.peaks (1.00, 0.74, 27.63 ppm; 2.91 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 87 + QD1 LEU 87 OK 100 100 100 100 1.9-2.1 2.1=100 ?HB3 LEU 73 - QD1 LEU 87 poor 17 100 25 67 2.1-5.4 8280/3115=30...(9) HG LEU 65 - QD1 LEU 87 far 0 63 0 - 4.1-9.5 Violated in 0 structures by 0.00 A. Peak 3117 from c13no.peaks (1.76, 0.74, 27.63 ppm; 3.12 A): 3 out of 12 assignments used, quality = 0.84: QB LEU 84 + QD1 LEU 87 OK 71 100 73 98 2.0-4.9 2.5/3123=51, 322=40...(20) HB2 LEU 86 + QD1 LEU 87 OK 25 98 30 86 1.7-5.9 3.1/3049=59, 3114/2.1=30...(7) QE MET 83 + QD1 LEU 87 OK 23 87 33 83 1.9-5.6 1635/3115=39...(12) ?HB3 LEU 73 - QD1 LEU 87 poor 8 28 30 - 2.1-5.4 QB ARG 48 - QD1 LEU 87 far 0 65 0 - 4.3-7.3 HG2 ARG 70 - QD1 LEU 87 far 0 97 0 - 6.0-9.6 HG LEU 89 - QD1 LEU 87 far 0 73 0 - 6.3-8.4 HB2 LEU 45 - QD1 LEU 87 far 0 100 0 - 7.2-11.2 HG2 ARG 78 - QD1 LEU 87 far 0 95 0 - 7.3-11.5 QD LYS 80 - QD1 LEU 87 far 0 93 0 - 7.4-9.5 HB2 LEU 62 - QD1 LEU 87 far 0 100 0 - 7.9-12.2 HG3 PRO 109 - QD1 LEU 87 far 0 99 0 - 9.4-12.6 Violated in 11 structures by 0.21 A. Peak 3121 from c13no.peaks (1.80, 0.74, 27.63 ppm; 3.09 A): 2 out of 7 assignments used, quality = 1.00: HG LEU 87 + QD1 LEU 87 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 86 + QD1 LEU 87 OK 77 100 80 97 1.4-5.6 2.1/3049=79, 3111/2.1=29...(13) HG LEU 84 - QD1 LEU 87 poor 18 92 20 - 2.6-6.4 QB ARG 48 - QD1 LEU 87 far 0 81 0 - 4.3-7.3 HG3 PRO 112 - QD1 LEU 87 far 0 87 0 - 6.1-9.7 HB3 ARG 74 - QD1 LEU 87 far 0 99 0 - 7.0-10.0 HB3 GLU 41 - QD1 LEU 87 far 0 99 0 - 8.0-12.1 Violated in 0 structures by 0.00 A. Peak 3122 from c13no.peaks (2.33, 0.74, 27.63 ppm; 3.47 A): 2 out of 3 assignments used, quality = 1.00: HB2 LEU 87 + QD1 LEU 87 OK 99 99 100 100 1.9-3.2 3.1=100 HB VAL 88 + QD1 LEU 87 OK 38 97 50 77 2.3-6.5 3.9/3098=30, 4.5/1132=20...(10) HG2 GLU 41 - QD1 LEU 87 far 0 89 0 - 9.7-13.1 Violated in 0 structures by 0.00 A. Peak 3123 from c13no.peaks (3.76, 0.74, 27.63 ppm; 3.38 A): 1 out of 5 assignments used, quality = 0.96: HA LEU 84 + QD1 LEU 87 OK 96 100 98 99 1.7-3.5 3124/2.1=49, 318=49...(16) HA LEU 45 - QD1 LEU 87 far 0 100 0 - 5.9-9.8 HA LEU 62 - QD1 LEU 87 far 0 81 0 - 6.4-10.8 HA2 GLY 94 - QD1 LEU 87 far 0 100 0 - 9.2-11.5 HA LEU 93 - QD1 LEU 87 far 0 99 0 - 9.6-12.5 Violated in 5 structures by 0.10 A. Peak 3124 from c13no.peaks (3.76, 1.00, 24.39 ppm; 4.07 A): 1 out of 4 assignments used, quality = 0.97: HA LEU 84 + QD2 LEU 87 OK 97 100 98 100 1.7-4.9 3123/2.1=86, 3128/2.1=60...(19) HA LEU 45 - QD2 LEU 87 far 0 100 0 - 5.4-10.1 HA LEU 62 - QD2 LEU 87 far 0 81 0 - 7.6-11.1 HA2 GLY 94 - QD2 LEU 87 far 0 100 0 - 8.8-11.5 Violated in 3 structures by 0.06 A. Peak 3125 from c13no.peaks (0.27, 1.81, 26.98 ppm; 4.51 A): 1 out of 4 assignments used, quality = 0.97: QD1 LEU 73 + HG LEU 87 OK 97 99 98 100 1.7-4.5 3115/2.1=99, 3110/2.1=97...(27) HB3 ARG 44 - HG LEU 87 poor 18 81 23 - 3.7-7.8 ?HB3 LEU 73 - HG LEU 87 poor 10 39 63 39 3.0-6.1 1777/3132=17...(6) QD2 LEU 62 - HG LEU 87 far 0 96 0 - 8.1-9.8 Violated in 0 structures by 0.00 A. Peak 3126 from c13no.peaks (0.74, 1.81, 26.98 ppm; 3.17 A): 1 out of 6 assignments used, quality = 1.00: QD1 LEU 87 + HG LEU 87 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 84 - HG LEU 87 far 17 100 18 - 3.4-5.5 ?HB3 LEU 73 - HG LEU 87 far 17 95 18 - 3.0-6.1 QD2 LEU 45 - HG LEU 87 far 0 96 0 - 6.6-10.9 QD1 LEU 65 - HG LEU 87 far 0 96 0 - 6.9-9.0 QD2 LEU 89 - HG LEU 87 far 0 100 0 - 7.4-9.8 Violated in 0 structures by 0.00 A. Peak 3127 from c13no.peaks (1.00, 1.81, 26.98 ppm; 3.74 A): 2 out of 3 assignments used, quality = 1.00: QD2 LEU 87 + HG LEU 87 OK 100 100 100 100 2.1-2.1 2.1=100 ?HB3 LEU 73 + HG LEU 87 OK 26 100 38 69 3.0-6.1 1894/3132=32...(4) HG LEU 65 - HG LEU 87 far 0 63 0 - 6.4-10.5 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 4 assignments used, quality = 1.00: HA LEU 84 + HG LEU 87 OK 100 100 100 100 2.4-5.1 3123/2.1=93, 3124/2.1=82...(17) HA LYS 80 - HG LEU 87 far 0 73 0 - 6.6-10.1 HA LEU 45 - HG LEU 87 far 0 100 0 - 7.6-10.8 HA LEU 62 - HG LEU 87 far 0 92 0 - 9.7-11.9 Violated in 5 structures by 0.06 A. Peak 3129 from c13no.peaks (1.72, 2.33, 42.26 ppm; 3.48 A): 0 out of 4 assignments used, quality = 0.00: HG LEU 89 - HB2 LEU 87 far 0 97 0 - 6.7-9.8 HG2 ARG 70 - HB2 LEU 87 far 0 73 0 - 8.5-12.7 QD LYS 80 - HB2 LEU 87 far 0 81 0 - 8.6-13.7 Violated in 20 structures by 2.87 A. Peak 3130 from c13no.peaks (0.28, 2.33, 42.26 ppm; 5.21 A): 1 out of 4 assignments used, quality = 0.92: QD1 LEU 73 + HB2 LEU 87 OK 92 100 93 100 1.9-6.3 3115/3.1=96, 3110/3.1=94...(29) ?HB3 LEU 73 - HB2 LEU 87 poor 18 39 45 - 4.5-8.2 HB3 ARG 44 - HB2 LEU 87 lone 0 92 30 1 4.9-9.3 QD2 LEU 62 - HB2 LEU 87 far 0 99 0 - 7.0-9.6 Violated in 6 structures by 0.21 A. Peak 3131 from c13no.peaks (3.77, 2.33, 42.26 ppm; 4.41 A): 1 out of 6 assignments used, quality = 0.44: HA LEU 84 + HB2 LEU 87 OK 44 97 45 100 2.1-6.2 3123/3.1=69, 3128/3.0=59...(17) HA ARG 66 - HB2 LEU 87 far 11 65 18 - 4.5-8.8 HA LEU 45 - HB2 LEU 87 far 0 97 0 - 5.8-11.6 HA LYS 80 - HB2 LEU 87 far 0 89 0 - 6.8-11.6 HA2 GLY 94 - HB2 LEU 87 far 0 90 0 - 8.5-12.3 HA LEU 62 - HB2 LEU 87 far 0 99 0 - 9.1-12.0 Violated in 15 structures by 0.85 A. Peak 3132 from c13no.peaks (-0.64, 1.81, 26.98 ppm; 4.52 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + HG LEU 87 OK 100 100 100 100 1.7-4.0 3134/2.1=94, 3133/2.1=89...(26) Violated in 0 structures by 0.00 A. Peak 3133 from c13no.peaks (-0.64, 0.74, 27.63 ppm; 3.77 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + QD1 LEU 87 OK 100 100 100 100 1.6-3.8 2.1/3115=88, 3134/2.1=78...(31) Violated in 1 structures by 0.01 A. Peak 3134 from c13no.peaks (-0.64, 1.00, 24.39 ppm; 3.40 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + QD2 LEU 87 OK 100 100 100 100 1.6-3.1 2.1/3110=73, 3133/2.1=57...(29) Violated in 0 structures by 0.00 A. Peak 3135 from c13no.peaks (0.91, 2.32, 32.08 ppm; 3.51 A): 1 out of 7 assignments used, quality = 1.00: QG1 VAL 88 + HB VAL 88 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 86 - HB VAL 88 far 4 83 5 - 4.1-8.1 QD1 LEU 93 - HB VAL 88 far 0 71 0 - 6.5-9.1 QG2 ILE 100 - HB2 PRO 126 far 0 89 0 - 7.5-13.0 HB3 LEU 96 - HB VAL 88 far 0 97 0 - 9.5-14.4 QD1 LEU 118 - HB VAL 88 far 0 78 0 - 9.6-11.3 Violated in 0 structures by 0.00 A. Peak 3136 from c13no.peaks (1.12, 0.91, 21.81 ppm; 2.86 A): 1 out of 4 assignments used, quality = 1.00: QG2 VAL 88 + QG1 VAL 88 OK 100 100 100 100 1.9-2.1 2.1=100 QG1 VAL 119 - QG1 VAL 88 far 0 76 0 - 6.8-8.1 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 8 assignments used, quality = 1.00: QG1 VAL 88 + QG2 VAL 88 OK 100 100 100 100 1.9-2.1 2.1=100 QD2 LEU 86 - QG2 VAL 88 far 0 83 0 - 4.0-6.6 QD1 LEU 93 - QG2 VAL 88 far 0 71 0 - 6.6-8.8 QG2 VAL 77 - QG2 VAL 88 far 0 73 0 - 8.5-10.5 QD1 LEU 118 - QG2 VAL 88 far 0 78 0 - 9.0-10.6 QD2 LEU 118 - QG2 VAL 88 far 0 100 0 - 9.9-11.2 HB3 LEU 96 - QG2 VAL 88 far 0 97 0 - 9.9-12.6 Violated in 0 structures by 0.00 A. Peak 3138 from c13no.peaks (1.74, 3.72, 67.96 ppm; 4.43 A): 1 out of 8 assignments used, quality = 0.58: QB LEU 84 + HA VAL 88 OK 58 81 75 96 4.0-5.9 2998/3.2=58, 3001/3.0=41...(9) HG LEU 89 - HA VAL 88 far 0 100 0 - 5.6-7.9 HB2 LEU 86 - HA VAL 88 far 0 57 0 - 6.8-8.8 HB2 LEU 62 - HA VAL 88 far 0 87 0 - 7.1-9.0 QD LYS 80 - HA VAL 88 far 0 99 0 - 8.8-12.7 HG3 PRO 109 - HA VAL 88 far 0 93 0 - 9.1-11.7 HG2 ARG 70 - HA VAL 88 far 0 97 0 - 9.6-12.0 Violated in 16 structures by 0.50 A. Peak 3139 from c13no.peaks (1.88, 3.72, 67.96 ppm; 4.67 A): 2 out of 6 assignments used, quality = 0.87: QB ARG 66 + HA VAL 88 OK 66 85 78 100 4.6-6.1 8199/3.2=84, 2425/676=66...(22) HB3 PRO 112 + HA VAL 88 OK 63 63 100 100 4.4-5.2 ~3794=50, 3796/3.2=47...(17) QB ALA 61 - HA VAL 88 far 0 95 0 - 6.9-8.8 HB2 LYS 80 - HA VAL 88 far 0 99 0 - 7.8-11.9 HG LEU 96 - HA VAL 88 far 0 99 0 - 9.4-13.4 HB3 PRO 109 - HA VAL 88 far 0 99 0 - 9.6-11.2 Violated in 5 structures by 0.02 A. Peak 3140 from c13no.peaks (0.59, 3.72, 67.96 ppm; 4.87 A): 1 out of 3 assignments used, quality = 0.96: QD2 LEU 65 + HA VAL 88 OK 96 97 100 100 2.0-4.8 291/88=66, 319/95=66...(10) HG2 ARG 44 - HA VAL 88 far 0 89 0 - 6.8-12.4 Violated in 0 structures by 0.00 A. Peak 3141 from c13no.peaks (0.30, 3.72, 67.96 ppm; 5.12 A): 2 out of 4 assignments used, quality = 0.96: QD2 LEU 62 + HA VAL 88 OK 94 97 98 100 4.0-5.3 2262/3.2=90...(13) QD1 LEU 73 + HA VAL 88 OK 34 90 43 90 5.0-7.7 1103/376=52, 1124/3.0=45...(6) HB3 ARG 44 - HA VAL 88 far 0 100 0 - 7.6-11.5 Violated in 1 structures by 0.03 A. Peak 3142 from c13no.peaks (2.32, 1.11, 24.39 ppm; 2.97 A): 1 out of 2 assignments used, quality = 1.00: HB VAL 88 + QG2 VAL 88 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 87 - QG2 VAL 88 poor 17 100 28 63 2.6-5.7 4.2/1121=27, 3.9/1107=20...(8) Violated in 0 structures by 0.00 A. Peak 3143 from c13no.peaks (2.33, 0.91, 21.81 ppm; 2.92 A): 1 out of 3 assignments used, quality = 0.99: HB VAL 88 + QG1 VAL 88 OK 99 99 100 100 2.1-2.1 2.1=100 HB2 LEU 87 - QG1 VAL 88 far 0 100 0 - 4.3-7.0 HG3 GLU 60 - QG1 VAL 88 far 0 73 0 - 9.0-11.3 Violated in 0 structures by 0.00 A. Peak 3144 from c13no.peaks (1.60, 1.11, 24.39 ppm; 3.52 A): 1 out of 8 assignments used, quality = 0.94: QG ARG 66 + QG2 VAL 88 OK 94 99 95 100 3.4-4.7 2.1/3145=66, 2411=58...(17) HG2 LYS 80 - QG2 VAL 88 far 0 76 0 - 4.9-8.7 QG ARG 48 - QG2 VAL 88 far 0 85 0 - 6.0-9.0 QB ALA 43 - QG2 VAL 88 far 0 97 0 - 6.9-8.9 QB ALA 95 - QG2 VAL 88 far 0 95 0 - 7.4-8.3 QG ARG 74 - QG2 VAL 88 far 0 95 0 - 7.9-9.4 HG LEU 45 - QG2 VAL 88 far 0 90 0 - 9.7-13.7 Violated in 18 structures by 0.39 A. Peak 3145 from c13no.peaks (1.85, 1.11, 24.39 ppm; 3.18 A): 1 out of 6 assignments used, quality = 0.94: QB ARG 66 + QG2 VAL 88 OK 94 95 100 100 2.0-3.1 3147/2.1=61, 2425=57...(17) HG LEU 84 - QG2 VAL 88 poor 14 60 43 57 2.0-4.8 ~2998=25, ~3001=17...(5) HG3 PRO 112 - QG2 VAL 88 far 3 68 5 - 4.0-4.9 HB2 LYS 80 - QG2 VAL 88 far 2 71 3 - 4.1-7.1 HG2 GLN 91 - QG2 VAL 88 far 0 97 0 - 4.9-7.3 HG LEU 96 - QG2 VAL 88 far 0 68 0 - 9.6-12.7 Violated in 2 structures by 0.02 A. Peak 3146 from c13no.peaks (1.97, 0.91, 21.81 ppm; 3.20 A): 1 out of 11 assignments used, quality = 0.68: HB2 LEU 65 + QG1 VAL 88 OK 68 78 95 91 2.2-4.0 1.8/2364=46, 3.1/8282=41...(9) QB GLU 76 - QG1 VAL 77 far 10 77 13 - 3.7-4.7 HB3 GLU 81 - QG1 VAL 88 far 0 60 0 - 5.1-8.9 HG LEU 93 - QG1 VAL 88 far 0 63 0 - 5.1-9.4 HB3 GLU 81 - QG1 VAL 77 far 0 59 0 - 5.9-14.0 QG PRO 75 - QG1 VAL 88 far 0 87 0 - 6.1-9.2 QB ARG 70 - QG1 VAL 88 far 0 97 0 - 6.4-7.4 QG PRO 75 - QG1 VAL 77 far 0 86 0 - 6.6-7.7 HB2 PRO 109 - QG1 VAL 88 far 0 78 0 - 6.7-8.7 QB ARG 70 - QG1 VAL 77 far 0 97 0 - 8.1-11.1 HB VAL 104 - QG1 VAL 88 far 0 100 0 - 8.4-10.2 Violated in 7 structures by 0.19 A. Peak 3147 from c13no.peaks (1.86, 0.91, 21.81 ppm; 3.19 A): 1 out of 6 assignments used, quality = 0.99: QB ARG 66 + QG1 VAL 88 OK 99 100 100 100 2.2-3.8 2426=57, 3145/2.1=54...(22) HG2 GLN 91 - QG1 VAL 88 far 2 87 3 - 3.9-6.7 HB2 LYS 80 - QG1 VAL 88 far 0 89 0 - 4.8-8.9 HB3 PRO 109 - QG1 VAL 88 far 0 57 0 - 5.5-7.6 HG LEU 96 - QG1 VAL 88 far 0 87 0 - 7.4-10.6 HB2 LYS 80 - QG1 VAL 77 far 0 88 0 - 9.2-11.4 Violated in 8 structures by 0.11 A. Peak 3148 from c13no.peaks (0.29, 1.11, 24.39 ppm; 3.77 A): 2 out of 4 assignments used, quality = 1.00: QD2 LEU 62 + QG2 VAL 88 OK 100 100 100 100 3.6-4.5 8196/2.1=85, ~2270=41...(12) QD1 LEU 73 + QG2 VAL 88 OK 47 99 75 64 2.8-5.4 1103/1107=27...(8) HB3 ARG 44 - QG2 VAL 88 far 0 99 0 - 6.1-10.3 Violated in 7 structures by 0.03 A. Peak 3149 from c13no.peaks (2.54, 1.11, 24.39 ppm; 3.54 A): 1 out of 1 assignment used, quality = 0.99: HG2 PRO 112 + QG2 VAL 88 OK 99 100 100 99 2.4-3.5 1.8/3778=52, 3789/2.1=50...(14) Violated in 0 structures by 0.00 A. Peak 3150 from c13no.peaks (3.10, 1.11, 24.39 ppm; 4.03 A): 2 out of 4 assignments used, quality = 0.62: HD2 ARG 66 + QG2 VAL 88 OK 38 96 40 100 4.1-6.2 2.5/3144=76, 3.2/3145=62...(14) HA CYS 69 + QG2 VAL 88 OK 38 92 43 98 4.5-5.6 3.0/8235=66, 3.0/2561=48...(8) HB2 PHE 92 - QG2 VAL 88 far 0 100 0 - 5.1-6.7 HE2 LYS 80 - QG2 VAL 88 far 0 83 0 - 6.9-10.0 Violated in 20 structures by 0.45 A. Peak 3151 from c13no.peaks (4.07, 1.11, 24.39 ppm; 3.66 A): 1 out of 6 assignments used, quality = 0.84: HA GLU 85 + QG2 VAL 88 OK 84 100 88 96 1.8-5.0 3032/2.1=66...(6) HA ALA 63 - QG2 VAL 88 far 0 63 0 - 5.6-7.3 HA LEU 68 - QG2 VAL 88 far 0 99 0 - 6.3-7.8 HA ALA 43 - QG2 VAL 88 far 0 68 0 - 9.1-11.3 HA GLU 114 - QG2 VAL 88 far 0 93 0 - 9.5-10.9 HA TYR 52 - QG2 VAL 88 far 0 63 0 - 9.6-11.0 Violated in 14 structures by 0.35 A. Peak 3152 from c13no.peaks (7.95, 2.32, 32.08 ppm; 4.41 A): 0 out of 4 assignments used, quality = 0.00: H GLY 128 - HB2 PRO 126 lone 0 89 38 1 2.8-6.9 H ARG 70 - HB VAL 88 far 0 96 0 - 5.5-8.9 H ALA 115 - HB VAL 88 far 0 100 0 - 7.8-9.3 H GLY 121 - HB2 PRO 126 far 0 80 0 - 9.1-15.0 Violated in 16 structures by 0.75 A. Peak 3153 from c13no.peaks (7.19, 3.72, 67.96 ppm; 3.96 A): 1 out of 3 assignments used, quality = 0.96: HZ PHE 47 + HA VAL 88 OK 96 96 100 100 1.6-3.2 88=91, 2.2/95=67...(12) H LEU 86 - HA VAL 88 far 0 100 0 - 6.0-6.9 HD1 TRP 72 - HA VAL 88 far 0 92 0 - 8.7-12.5 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 5 assignments used, quality = 1.00: QE PHE 47 + HA VAL 88 OK 100 100 100 100 2.0-3.1 95=96, 2.2/88=85...(18) H GLU 67 - HA VAL 88 far 0 87 0 - 5.9-7.5 HZ2 TRP 72 - HA VAL 88 far 0 100 0 - 6.1-9.9 HH2 TRP 72 - HA VAL 88 far 0 63 0 - 6.6-9.1 H TRP 72 - HA VAL 88 far 0 73 0 - 9.1-10.7 Violated in 0 structures by 0.00 A. Peak 3155 from c13no.peaks (7.92, 3.72, 67.96 ppm; 4.86 A): 1 out of 2 assignments used, quality = 0.99: H GLN 91 + HA VAL 88 OK 99 99 100 99 3.1-4.1 1159/3.2=78, 85/88=65...(7) H ALA 115 - HA VAL 88 far 0 76 0 - 9.3-10.6 Violated in 0 structures by 0.00 A. Peak 3156 from c13no.peaks (8.52, 3.72, 67.96 ppm; 4.80 A): 1 out of 3 assignments used, quality = 0.96: H LEU 89 + HA VAL 88 OK 96 96 100 100 3.5-3.6 3.6=100 H LEU 68 - HA VAL 88 far 0 99 0 - 6.3-7.9 H ALA 116 - HA VAL 88 far 0 93 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 3157 from c13no.peaks (8.98, 3.72, 67.96 ppm; 4.07 A): 1 out of 1 assignment used, quality = 0.92: H VAL 88 + HA VAL 88 OK 92 92 100 100 2.7-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 3158 from c13no.peaks (9.17, 3.72, 67.96 ppm; 5.04 A): 1 out of 1 assignment used, quality = 0.91: H PHE 92 + HA VAL 88 OK 91 92 100 99 3.2-4.6 413/3155=63, 1165/3.0=60...(7) Violated in 0 structures by 0.00 A. Peak 3159 from c13no.peaks (8.53, 2.32, 32.08 ppm; 4.37 A): 1 out of 3 assignments used, quality = 0.80: H LEU 89 + HB VAL 88 OK 80 81 100 100 1.9-3.9 4.5=92, 3166/2.1=83...(5) H LEU 68 - HB VAL 88 far 5 90 5 - 5.2-9.2 H ALA 116 - HB VAL 88 far 0 76 0 - 8.0-10.2 Violated in 0 structures by 0.00 A. Peak 3160 from c13no.peaks (8.98, 2.32, 32.08 ppm; 3.87 A): 1 out of 1 assignment used, quality = 0.92: H VAL 88 + HB VAL 88 OK 92 92 100 100 2.2-3.6 3.9=94, 3161/2.1=82...(12) Violated in 0 structures by 0.00 A. Peak 3161 from c13no.peaks (8.98, 1.11, 24.39 ppm; 3.32 A): 1 out of 1 assignment used, quality = 0.92: H VAL 88 + QG2 VAL 88 OK 92 92 100 100 1.6-2.8 1121=92, 2768/2.1=55...(14) Violated in 0 structures by 0.00 A. Peak 3162 from c13no.peaks (8.66, 1.11, 24.39 ppm; 4.11 A): 1 out of 1 assignment used, quality = 0.97: H ARG 66 + QG2 VAL 88 OK 97 97 100 100 2.4-3.9 944=97, 945/2.1=74...(17) Violated in 0 structures by 0.00 A. Peak 3163 from c13no.peaks (8.54, 1.11, 24.39 ppm; 4.23 A): 2 out of 3 assignments used, quality = 0.68: H LEU 89 + QG2 VAL 88 OK 60 60 100 100 1.6-4.0 4.1=100 H LEU 68 + QG2 VAL 88 OK 20 73 35 78 4.5-6.3 4.6/8235=48...(5) H SER 79 - QG2 VAL 88 far 0 100 0 - 8.9-10.7 Violated in 0 structures by 0.00 A. Peak 3164 from c13no.peaks (7.38, 1.11, 24.39 ppm; 4.00 A): 2 out of 4 assignments used, quality = 1.00: QE PHE 47 + QG2 VAL 88 OK 98 98 100 100 2.1-3.4 316=96, 2.2/8237=79...(20) H GLU 67 + QG2 VAL 88 OK 79 97 83 99 4.1-5.2 3.6/2429=61, 952/2425=56...(10) HZ2 TRP 72 - QG2 VAL 88 far 0 95 0 - 5.1-8.6 HH2 TRP 72 - QG2 VAL 88 far 0 83 0 - 5.8-7.4 Violated in 0 structures by 0.00 A. Peak 3165 from c13no.peaks (7.23, 1.11, 24.39 ppm; 4.17 A): 1 out of 1 assignment used, quality = 0.76: QD PHE 47 + QG2 VAL 88 OK 76 87 88 100 3.9-4.9 2.2/316=75, 2761/2.1=59...(10) Violated in 18 structures by 0.33 A. Peak 3166 from c13no.peaks (8.53, 0.91, 21.81 ppm; 3.89 A): 1 out of 5 assignments used, quality = 0.80: H LEU 89 + QG1 VAL 88 OK 80 81 100 100 1.7-3.1 4.1=86, 3159/2.1=59...(12) H SER 79 - QG1 VAL 77 far 0 95 0 - 5.3-7.4 H LEU 68 - QG1 VAL 88 far 0 90 0 - 5.7-7.6 H ALA 116 - QG1 VAL 88 far 0 76 0 - 6.0-6.9 H SER 79 - QG1 VAL 88 far 0 96 0 - 9.4-12.3 Violated in 0 structures by 0.00 A. Peak 3167 from c13no.peaks (8.98, 0.91, 21.81 ppm; 3.71 A): 1 out of 1 assignment used, quality = 0.76: H VAL 88 + QG1 VAL 88 OK 76 76 100 100 2.0-3.8 4.0=78, 3161/2.1=75...(15) Violated in 3 structures by 0.01 A. Peak 3168 from c13no.peaks (3.11, 3.94, 59.00 ppm; 4.00 A): 1 out of 4 assignments used, quality = 0.94: HB2 PHE 92 + HA LEU 89 OK 94 100 100 94 1.8-3.0 3185/856=54, 2.5/3192=46...(6) HE2 LYS 80 - HA GLN 82 far 0 52 0 - 6.8-9.8 HD2 ARG 66 - HA LEU 89 far 0 89 0 - 7.8-10.7 HE2 LYS 80 - HA LEU 89 far 0 71 0 - 10.0-16.4 Violated in 0 structures by 0.00 A. Peak 3169 from c13no.peaks (0.74, 1.33, 42.58 ppm; 3.77 A): 3 out of 8 assignments used, quality = 1.00: QD2 LEU 89 + HB3 LEU 89 OK 100 100 100 100 1.9-3.2 3.1=100 QD1 LEU 84 +?HB3 LEU 73 OK 21 51 88 47 1.8-5.0 3067/1781=45, 2573/2582=3 QD1 LEU 87 +?HB3 LEU 73 OK 21 51 83 50 2.1-5.4 3133/1781=42, 3095/191=13 QD1 LEU 87 - HB3 LEU 89 far 0 100 0 - 5.3-7.6 QD1 LEU 65 - HB3 LEU 89 far 0 96 0 - 5.6-7.7 QD1 LEU 84 - HB3 LEU 89 far 0 100 0 - 6.7-10.1 Violated in 0 structures by 0.00 A. Peak 3170 from c13no.peaks (1.74, 1.33, 42.58 ppm; 3.76 A): 1 out of 12 assignments used, quality = 0.96: HG LEU 89 + HB3 LEU 89 OK 96 96 100 100 2.3-3.0 3.0=100 HG3 PRO 109 - HB3 LEU 89 poor 20 100 20 - 3.4-7.3 QB LEU 84 - HB3 LEU 89 far 2 96 3 - 4.4-8.5 QB LEU 84 -?HB3 LEU 73 far 1 45 3 - 4.4-7.6 HB2 LEU 86 - HB3 LEU 89 far 0 81 0 - 5.5-8.8 QD LYS 80 - HB3 LEU 89 far 0 100 0 - 7.3-14.6 HB2 LEU 62 - HB3 LEU 89 far 0 98 0 - 7.6-10.7 HB2 ARG 108 - HB3 LEU 89 far 0 83 0 - 8.4-12.0 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 8 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 poor 15 96 45 35 2.6-8.2 3180/3.1=11...(6) HG3 GLU 114 - HB3 LEU 89 far 0 100 0 - 6.9-10.3 QB GLN 107 - HB3 LEU 89 far 0 63 0 - 8.2-11.0 Violated in 0 structures by 0.00 A. Peak 3172 from c13no.peaks (1.34, 2.27, 42.58 ppm; 3.89 A): 1 out of 4 assignments used, quality = 1.00: HB3 LEU 89 + HB2 LEU 89 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 86 - HB2 LEU 89 far 0 100 0 - 5.4-8.2 HB3 LEU 62 - HB2 LEU 89 far 0 76 0 - 6.8-10.3 HB3 LEU 65 - HB2 LEU 89 far 0 96 0 - 7.2-9.4 Violated in 0 structures by 0.00 A. Peak 3173 from c13no.peaks (1.34, 1.73, 26.66 ppm; 4.25 A): 1 out of 4 assignments used, quality = 1.00: HB3 LEU 89 + HG LEU 89 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 LEU 86 - HG LEU 89 far 0 100 0 - 6.3-9.4 HB3 LEU 62 - HG LEU 89 far 0 76 0 - 7.0-10.6 HB3 LEU 65 - HG LEU 89 far 0 96 0 - 7.1-10.2 Violated in 0 structures by 0.00 A. Peak 3174 from c13no.peaks (0.74, 1.73, 26.66 ppm; 3.33 A): 1 out of 4 assignments used, quality = 1.00: QD2 LEU 89 + HG LEU 89 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 65 - HG LEU 89 far 0 96 0 - 6.0-8.8 QD1 LEU 87 - HG LEU 89 far 0 100 0 - 6.3-8.4 QD1 LEU 84 - HG LEU 89 far 0 100 0 - 7.4-11.2 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 4 assignments used, quality = 0.96: HB2 LEU 89 + HG LEU 89 OK 96 96 100 100 2.2-2.8 3.0=100 HG3 GLU 85 - HG LEU 89 poor 14 85 55 30 2.0-8.3 3180/2.1=16, 3171/3.0=9 HG3 GLU 114 - HG LEU 89 far 0 99 0 - 6.6-9.6 QB GLN 107 - HG LEU 89 far 0 81 0 - 7.8-10.2 Violated in 0 structures by 0.00 A. Peak 3177 from c13no.peaks (0.29, 3.94, 59.00 ppm; 4.66 A): 1 out of 5 assignments used, quality = 0.99: QD2 LEU 62 + HA LEU 89 OK 99 100 100 100 2.4-4.5 8214=96, 1133/3.0=56...(7) QD1 LEU 73 - HA GLN 82 far 2 77 3 - 5.1-8.4 QD1 LEU 73 - HA LEU 89 far 0 97 0 - 7.5-10.3 QD2 LEU 62 - HA GLN 82 far 0 81 0 - 8.5-11.7 Violated in 1 structures by 0.04 A. Peak 3178 from c13no.peaks (1.34, 0.81, 26.01 ppm; 3.28 A): 1 out of 6 assignments used, quality = 1.00: HB3 LEU 89 + QD1 LEU 89 OK 100 100 100 100 2.0-3.2 3.1=100 HB3 LEU 86 - QD1 LEU 89 far 0 100 0 - 4.7-7.5 HB3 LEU 65 - QD1 LEU 89 far 0 96 0 - 4.8-9.1 HB3 LEU 62 - QD1 LEU 89 far 0 76 0 - 5.3-10.0 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 12 assignments used, quality = 1.00: HG LEU 89 + QD1 LEU 89 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 45 + QD1 LEU 45 OK 45 45 100 100 2.0-2.5 3.1=96, 3.0/749=37...(15) HG3 PRO 109 - QD1 LEU 89 poor 8 96 38 23 2.6-5.8 1262/3194=10, 3183/2.1=9 QB LEU 84 - QD1 LEU 89 far 2 85 3 - 3.8-8.3 HB2 LEU 86 - QD1 LEU 89 far 0 63 0 - 4.2-7.7 HB2 LEU 62 - QD1 LEU 89 far 0 90 0 - 5.0-10.3 HB3 ARG 108 - QD1 LEU 89 far 0 65 0 - 5.7-9.5 HB2 ARG 108 - QD1 LEU 89 far 0 65 0 - 5.8-10.0 QD LYS 80 - QD1 LEU 89 far 0 100 0 - 6.1-12.8 HB2 LEU 86 - QD1 LEU 45 far 0 31 0 - 9.8-16.5 HG3 ARG 103 - QD1 LEU 89 far 0 99 0 - 9.9-14.6 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 9 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 poor 20 85 65 36 1.8-7.1 3036/3194=23, 3171/3.1=6...(4) HG3 GLU 114 - QD1 LEU 89 far 0 99 0 - 5.4-8.4 QB GLN 107 - QD1 LEU 89 far 0 81 0 - 5.9-9.3 HB2 PRO 38 - QD1 LEU 45 far 0 56 0 - 6.9-10.4 HG2 PRO 40 - QD1 LEU 45 far 0 56 0 - 7.1-10.8 HB VAL 119 - QD1 LEU 89 far 0 99 0 - 8.5-11.8 HB2 GLN 64 - QD1 LEU 89 far 0 100 0 - 8.9-13.0 HG2 PRO 58 - QD1 LEU 89 far 0 89 0 - 9.3-12.2 Violated in 0 structures by 0.00 A. Peak 3181 from c13no.peaks (0.82, 1.73, 26.66 ppm; 3.49 A): 2 out of 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 OK 26 81 60 54 1.9-6.9 3266=17, 2.1/3270=14...(7) 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 9 assignments used, quality = 0.96: HB2 LEU 89 + QD2 LEU 89 OK 96 96 100 100 2.0-3.2 3.1=100 HG3 GLU 85 - QD2 LEU 89 poor 10 85 28 43 3.3-7.5 3036/3199=25...(4) HG3 GLU 114 - QD2 LEU 89 far 0 99 0 - 4.8-7.6 QB GLN 107 - QD2 LEU 89 far 0 81 0 - 5.8-7.2 HB VAL 119 - QD2 LEU 89 far 0 99 0 - 7.0-10.1 HG2 PRO 40 - QD2 LEU 45 far 0 94 0 - 7.1-12.3 HG2 PRO 58 - QD2 LEU 89 far 0 89 0 - 8.2-11.0 HB2 PRO 38 - QD2 LEU 45 far 0 94 0 - 8.4-11.9 HB2 GLN 64 - QD2 LEU 89 far 0 100 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 3183 from c13no.peaks (1.74, 0.74, 23.43 ppm; 2.89 A): 3 out of 13 assignments used, quality = 1.00: HG LEU 89 + QD2 LEU 89 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 45 + QD2 LEU 45 OK 80 81 100 99 2.4-3.2 3.1=79, 3.0/764=43...(13) HG3 PRO 109 + QD2 LEU 89 OK 28 96 98 30 1.8-3.6 1682/1680=13...(4) QB LEU 84 - QD2 LEU 89 far 0 85 0 - 5.3-8.3 HB3 ARG 108 - QD2 LEU 89 far 0 65 0 - 5.4-8.7 HB2 LEU 62 - QD2 LEU 89 far 0 90 0 - 5.8-9.5 HB2 ARG 108 - QD2 LEU 89 far 0 65 0 - 6.3-9.0 HB2 LEU 86 - QD2 LEU 89 far 0 63 0 - 6.7-8.9 QD LYS 80 - QD2 LEU 89 far 0 100 0 - 7.0-13.7 HB2 LEU 86 - QD2 LEU 45 far 0 59 0 - 8.4-15.0 HG3 ARG 103 - QD2 LEU 89 far 0 99 0 - 8.9-12.2 QB LEU 84 - QD2 LEU 45 far 0 81 0 - 9.8-13.5 Violated in 0 structures by 0.00 A. Peak 3184 from c13no.peaks (1.34, 0.74, 23.43 ppm; 2.99 A): 1 out of 6 assignments used, quality = 0.98: HB3 LEU 89 + QD2 LEU 89 OK 98 100 100 98 1.9-3.2 3.1=90, 3.0/856=48...(7) HB3 LEU 62 - QD2 LEU 89 far 0 76 0 - 4.8-8.5 HB3 LEU 65 - QD2 LEU 89 far 0 96 0 - 5.6-8.3 HB3 LEU 86 - QD2 LEU 89 far 0 100 0 - 7.1-9.0 HB3 LEU 86 - QD2 LEU 45 far 0 98 0 - 9.4-15.2 Violated in 2 structures by 0.02 A. Peak 3185 from c13no.peaks (3.10, 0.74, 23.43 ppm; 4.25 A): 1 out of 5 assignments used, quality = 0.98: HB2 PHE 92 + QD2 LEU 89 OK 98 100 100 98 2.6-4.8 2.5/3200=70, 3168/856=65...(9) HB2 CYS 49 - QD2 LEU 45 lone 0 83 30 0 2.4-8.4 HD2 ARG 66 - QD2 LEU 89 far 0 97 0 - 7.1-10.9 HA CYS 69 - QD2 LEU 45 far 0 85 0 - 7.4-9.7 HE2 LYS 80 - QD2 LEU 89 far 0 87 0 - 8.1-15.5 Violated in 3 structures by 0.07 A. Peak 3186 from c13no.peaks (7.77, 1.73, 26.66 ppm; 5.08 A): 1 out of 3 assignments used, quality = 0.85: H GLU 90 + HG LEU 89 OK 85 85 100 100 2.7-4.8 1145=83, 3.6/363=80...(8) H GLY 94 - HG LEU 89 far 12 98 13 - 5.3-9.5 H ALA 117 - HG LEU 89 far 0 99 0 - 8.7-10.9 Violated in 0 structures by 0.00 A. Peak 3187 from c13no.peaks (8.51, 1.73, 26.66 ppm; 5.15 A): 1 out of 2 assignments used, quality = 1.00: H LEU 89 + HG LEU 89 OK 100 100 100 100 2.4-4.6 3196/2.1=94, 5.3=94...(10) H ALA 116 - HG LEU 89 far 0 100 0 - 6.7-8.8 Violated in 0 structures by 0.00 A. Peak 3188 from c13no.peaks (8.50, 1.33, 42.58 ppm; 4.23 A): 1 out of 4 assignments used, quality = 0.99: H LEU 89 + HB3 LEU 89 OK 99 99 100 100 2.0-3.6 4.0=100 H ALA 116 - HB3 LEU 89 far 0 99 0 - 5.8-9.3 Violated in 0 structures by 0.00 A. Peak 3189 from c13no.peaks (8.51, 2.27, 42.58 ppm; 4.20 A): 1 out of 2 assignments used, quality = 1.00: H LEU 89 + HB2 LEU 89 OK 100 100 100 100 2.1-3.5 4.0=100 H ALA 116 - HB2 LEU 89 far 0 100 0 - 6.7-9.8 Violated in 0 structures by 0.00 A. Peak 3190 from c13no.peaks (7.86, 3.94, 59.00 ppm; 3.74 A): 2 out of 5 assignments used, quality = 0.86: H GLN 82 + HA GLN 82 OK 76 76 100 100 2.7-2.9 2.9=100 H GLU 85 + HA GLN 82 OK 40 75 55 98 3.1-5.4 385=95, 356/3.6=35...(5) H GLU 85 - HA LEU 89 far 0 96 0 - 6.5-8.3 H LEU 118 - HA LEU 89 far 0 65 0 - 9.3-10.3 H GLN 82 - HA LEU 89 far 0 97 0 - 9.7-12.3 Violated in 0 structures by 0.00 A. Peak 3191 from c13no.peaks (8.51, 3.94, 59.00 ppm; 3.91 A): 1 out of 3 assignments used, quality = 1.00: H LEU 89 + HA LEU 89 OK 100 100 100 100 2.7-2.9 3.0=100 H ALA 116 - HA LEU 89 far 0 100 0 - 6.2-7.6 H LEU 89 - HA GLN 82 far 0 83 0 - 7.3-9.1 Violated in 0 structures by 0.00 A. Peak 3192 from c13no.peaks (6.91, 3.94, 59.00 ppm; 4.99 A): 1 out of 4 assignments used, quality = 0.98: QD PHE 92 + HA LEU 89 OK 98 98 100 100 2.7-4.5 2.5/3168=90, 147/8214=79...(7) HZ PHE 92 - HA LEU 89 far 0 89 0 - 6.7-7.9 H LEU 96 - HA LEU 89 far 0 68 0 - 7.7-8.8 HE22 GLN 107 - HA LEU 89 far 0 98 0 - 9.0-13.7 Violated in 0 structures by 0.00 A. Peak 3193 from c13no.peaks (5.03, 0.81, 26.01 ppm; 4.02 A): 1 out of 1 assignment used, quality = 0.94: HA SER 111 + QD1 LEU 89 OK 94 96 100 98 1.7-4.4 3737=88, 3.0/3194=55...(7) Violated in 1 structures by 0.02 A. Peak 3194 from c13no.peaks (7.46, 0.81, 26.01 ppm; 4.28 A): 1 out of 2 assignments used, quality = 1.00: H SER 111 + QD1 LEU 89 OK 100 100 100 100 1.8-4.4 1264=81, 3.0/3193=67...(10) H GLN 107 - QD1 LEU 89 far 0 99 0 - 7.3-11.1 Violated in 2 structures by 0.01 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 1.8-4.0 4.7=97, 686/2.1=97...(12) H LEU 93 - QD1 LEU 89 poor 18 60 53 58 3.7-6.9 1175/3.1=36, 3197/2.1=31 H LEU 62 - QD1 LEU 89 far 0 92 0 - 7.5-11.0 H GLN 64 - QD1 LEU 89 far 0 73 0 - 8.2-12.5 Violated in 0 structures by 0.00 A. Peak 3196 from c13no.peaks (8.51, 0.81, 26.01 ppm; 4.17 A): 1 out of 4 assignments used, quality = 1.00: H LEU 89 + QD1 LEU 89 OK 100 100 100 100 1.7-4.2 4.7=72, 3.0/859=71...(10) H ALA 116 - QD1 LEU 89 far 0 100 0 - 5.3-8.2 H LEU 68 - QD1 LEU 89 far 0 100 0 - 8.5-12.9 H GLN 59 - QD1 LEU 89 far 0 85 0 - 9.3-12.7 Violated in 3 structures by 0.00 A. Peak 3197 from c13no.peaks (8.11, 0.74, 23.43 ppm; 3.84 A): 2 out of 4 assignments used, quality = 0.99: H LEU 45 + QD2 LEU 45 OK 98 98 100 100 2.0-4.1 686/2.1=83, 690=82...(11) H LEU 93 + QD2 LEU 89 OK 56 83 85 80 2.7-4.9 444/3185=37, 4.6/3200=35...(6) H LEU 62 - QD2 LEU 89 far 0 99 0 - 7.0-10.2 H GLN 64 - QD2 LEU 89 far 0 92 0 - 8.5-11.5 Violated in 2 structures by 0.00 A. Peak 3198 from c13no.peaks (8.51, 0.74, 23.43 ppm; 3.95 A): 2 out of 4 assignments used, quality = 1.00: H LEU 89 + QD2 LEU 89 OK 100 100 100 100 3.3-4.4 3.0/856=77, 1131/3184=66...(11) H ALA 116 + QD2 LEU 89 OK 35 100 38 93 4.4-6.8 979=65, 982/1680=48...(5) H GLN 101 - QD2 LEU 89 far 0 96 0 - 8.5-10.6 H GLN 59 - QD2 LEU 89 far 0 85 0 - 8.5-11.7 Violated in 3 structures by 0.01 A. Peak 3199 from c13no.peaks (7.46, 0.74, 23.43 ppm; 4.59 A): 1 out of 2 assignments used, quality = 1.00: H SER 111 + QD2 LEU 89 OK 100 100 100 100 1.9-3.8 1264/2.1=91, 566/1287=49...(8) H GLN 107 - QD2 LEU 89 far 0 99 0 - 5.9-8.7 Violated in 0 structures by 0.00 A. Peak 3200 from c13no.peaks (6.93, 0.74, 23.43 ppm; 4.17 A): 1 out of 4 assignments used, quality = 0.93: QD PHE 92 + QD2 LEU 89 OK 93 97 100 95 1.9-4.2 2.5/3185=66...(9) HE22 GLN 107 - QD2 LEU 89 far 0 63 0 - 5.6-9.9 H LEU 96 - QD2 LEU 89 far 0 99 0 - 6.6-8.9 HE22 GLN 59 - QD2 LEU 89 far 0 93 0 - 7.8-10.8 Violated in 2 structures by 0.04 A. Peak 3201 from c13no.peaks (2.47, 2.14, 37.01 ppm; 3.94 A): 1 out of 2 assignments used, quality = 1.00: QB GLU 90 + QG GLU 90 OK 100 100 100 100 2.0-2.1 2.1=100 QG GLN 82 - QG GLU 90 far 0 68 0 - 9.3-13.5 Violated in 0 structures by 0.00 A. Peak 3202 from c13no.peaks (4.04, 2.14, 37.01 ppm; 4.38 A): 1 out of 1 assignment used, quality = 0.99: HA GLU 90 + QG GLU 90 OK 99 99 100 100 2.1-2.9 3.4=100 Violated in 0 structures by 0.00 A. Peak 3204 from c13no.peaks (4.49, 2.47, 30.18 ppm; 5.15 A): 1 out of 2 assignments used, quality = 0.78: HA LEU 87 + QB GLU 90 OK 78 100 100 79 2.0-3.4 407/1143=78 HA ALA 95 - QB GLU 90 far 0 100 0 - 8.6-10.0 Violated in 0 structures by 0.00 A. Peak 3205 from c13no.peaks (7.39, 2.47, 30.18 ppm; 4.97 A): 1 out of 3 assignments used, quality = 0.45: QE PHE 47 + QB GLU 90 OK 45 81 85 66 3.9-6.2 98/3.9=50, 425/1164=32 HH2 TRP 72 - QB GLU 90 far 10 99 10 - 4.9-8.3 HZ2 TRP 72 - QB GLU 90 far 0 71 0 - 6.1-9.1 Violated in 11 structures by 0.35 A. Peak 3206 from c13no.peaks (7.76, 2.47, 30.18 ppm; 4.13 A): 1 out of 2 assignments used, quality = 0.96: H GLU 90 + QB GLU 90 OK 96 96 100 100 2.0-2.4 3.4=100 H GLY 94 - QB GLU 90 far 16 90 18 - 4.6-5.8 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 2.6-2.9 3.9=100 Violated in 0 structures by 0.00 A. Peak 3208 from c13no.peaks (7.76, 4.04, 59.81 ppm; 3.83 A): 2 out of 2 assignments used, quality = 0.90: H GLU 90 + HA GLU 90 OK 87 87 100 100 2.7-2.8 3.0=100 H GLY 94 + HA GLU 90 OK 20 97 80 26 3.5-5.1 1176/3277=26 Violated in 0 structures by 0.00 A. Peak 3209 from c13no.peaks (1.28, 1.84, 34.10 ppm; 4.04 A): 1 out of 2 assignments used, quality = 1.00: HG3 GLN 91 + HG2 GLN 91 OK 100 100 100 100 1.8-1.8 1.8=100 QG2 THR 56 - HG2 GLN 91 far 0 100 0 - 8.2-10.2 Violated in 0 structures by 0.00 A. Peak 3210 from c13no.peaks (1.84, 1.28, 34.10 ppm; 3.91 A): 1 out of 4 assignments used, quality = 0.99: HG2 GLN 91 + HG3 GLN 91 OK 99 99 100 100 1.8-1.8 1.8=100 QB ARG 66 - HG3 GLN 91 far 0 89 0 - 7.7-9.6 HG LEU 84 - HG3 GLN 91 far 0 71 0 - 8.9-13.8 HG3 PRO 112 - HG3 GLN 91 far 0 78 0 - 9.5-12.5 Violated in 0 structures by 0.00 A. Peak 3211 from c13no.peaks (1.69, 1.28, 34.10 ppm; 4.14 A): 1 out of 3 assignments used, quality = 1.00: QB GLN 91 + HG3 GLN 91 OK 100 100 100 100 2.1-2.3 2.5=100 HB3 LEU 87 - HG3 GLN 91 far 2 100 3 - 4.9-8.8 Violated in 0 structures by 0.00 A. Peak 3212 from c13no.peaks (1.68, 1.84, 34.10 ppm; 3.80 A): 1 out of 2 assignments used, quality = 1.00: QB GLN 91 + HG2 GLN 91 OK 100 100 100 100 2.1-2.4 2.5=100 HB3 LEU 87 - HG2 GLN 91 far 0 99 0 - 5.5-8.5 Violated in 0 structures by 0.00 A. Peak 3213 from c13no.peaks (0.76, 1.84, 34.10 ppm; 4.87 A): 1 out of 5 assignments used, quality = 1.00: QD1 LEU 65 + HG2 GLN 91 OK 100 100 100 100 2.3-3.6 8284=98, 2.1/8296=98...(12) QD1 LEU 87 - HG2 GLN 91 far 13 85 15 - 4.6-9.5 QD2 LEU 89 - HG2 GLN 91 far 0 81 0 - 6.0-8.8 QD2 LEU 45 - HG2 GLN 91 far 0 60 0 - 7.8-10.3 QD1 LEU 84 - HG2 GLN 91 far 0 85 0 - 8.3-11.0 Violated in 0 structures by 0.00 A. Peak 3214 from c13no.peaks (0.60, 1.84, 34.10 ppm; 4.32 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 65 + HG2 GLN 91 OK 100 100 100 100 1.8-2.5 8296=100, 8294/1.8=88...(11) HG2 ARG 44 - HG2 GLN 91 far 0 99 0 - 7.7-12.0 Violated in 0 structures by 0.00 A. Peak 3215 from c13no.peaks (0.75, 1.28, 34.10 ppm; 4.75 A): 1 out of 6 assignments used, quality = 1.00: QD1 LEU 65 + HG3 GLN 91 OK 100 100 100 100 1.9-4.9 8284/1.8=92, 2.1/3216=87...(10) QD1 LEU 87 - HG3 GLN 91 poor 19 95 20 - 5.0-8.9 QD2 LEU 89 - HG3 GLN 91 far 0 92 0 - 6.7-9.5 QD2 LEU 45 - HG3 GLN 91 far 0 76 0 - 7.1-10.1 QD1 LEU 84 - HG3 GLN 91 far 0 95 0 - 8.8-10.7 Violated in 2 structures by 0.05 A. Peak 3216 from c13no.peaks (0.60, 1.28, 34.10 ppm; 4.19 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 65 + HG3 GLN 91 OK 100 100 100 100 1.8-2.8 8296/1.8=89, 8294=72...(10) HG2 ARG 44 - HG3 GLN 91 far 0 100 0 - 7.1-12.3 Violated in 0 structures by 0.00 A. Peak 3217 from c13no.peaks (0.60, 1.69, 29.86 ppm; 5.00 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 65 + QB GLN 91 OK 100 100 100 100 1.8-3.6 8296/2.5=95, 8294/2.5=92...(13) HG2 ARG 44 - QB GLN 91 far 0 99 0 - 6.6-9.8 Violated in 0 structures by 0.00 A. Peak 3218 from c13no.peaks (0.76, 1.69, 29.86 ppm; 4.84 A): 2 out of 6 assignments used, quality = 1.00: QD1 LEU 65 + QB GLN 91 OK 100 100 100 100 2.0-4.7 8284/2.5=84, 3219/2.5=76...(14) QD1 LEU 87 + QB GLN 91 OK 29 85 73 47 3.4-6.6 292/288=25, 318/314=15...(4) QD2 LEU 89 - QB GLN 91 far 10 81 13 - 5.5-6.8 QD2 LEU 45 - QB GLN 91 far 0 60 0 - 6.3-8.8 QD1 LEU 84 - QB GLN 91 far 0 85 0 - 7.1-8.6 Violated in 0 structures by 0.00 A. Peak 3219 from c13no.peaks (0.76, 3.97, 57.62 ppm; 4.57 A): 1 out of 5 assignments used, quality = 0.67: QD1 LEU 65 + HA GLN 91 OK 67 100 68 99 4.3-6.2 2401/3.6=64, 8284/3.6=63...(8) QD2 LEU 89 - HA GLN 91 far 0 81 0 - 5.6-7.7 QD1 LEU 87 - HA GLN 91 far 0 85 0 - 5.9-8.5 QD2 LEU 45 - HA GLN 91 far 0 60 0 - 7.8-10.4 QD1 LEU 84 - HA GLN 91 far 0 85 0 - 9.8-11.3 Violated in 16 structures by 0.67 A. Peak 3220 from c13no.peaks (3.75, 3.97, 57.62 ppm; 4.01 A): 1 out of 5 assignments used, quality = 0.76: HA2 GLY 94 + HA GLN 91 OK 76 100 98 78 3.2-4.3 2.9/1861=57, 3.6/1860=37 HA LEU 93 - HA GLN 91 far 0 100 0 - 6.3-6.7 HA LEU 62 - HA GLN 91 far 0 65 0 - 8.1-9.3 HA LEU 45 - HA GLN 91 far 0 98 0 - 8.5-10.5 HA LEU 84 - HA GLN 91 far 0 98 0 - 9.5-11.0 Violated in 7 structures by 0.13 A. Peak 3222 from c13no.peaks (3.78, 1.84, 34.10 ppm; 5.43 A): 1 out of 8 assignments used, quality = 0.28: HA LEU 62 + HG2 GLN 91 OK 28 100 30 93 5.5-7.4 2368/8284=75, 2369/8296=73 HA2 GLY 94 - HG2 GLN 91 poor 14 73 40 48 4.8-7.2 3220/3.6=34, 4.9/3310=12, ~433=9 HA3 GLY 94 - HG2 GLN 91 far 0 99 0 - 6.5-8.7 HA LEU 93 - HG2 GLN 91 far 0 60 0 - 6.8-9.0 HA ARG 66 - HG2 GLN 91 far 0 85 0 - 7.3-9.2 HD3 PRO 112 - HG2 GLN 91 far 0 71 0 - 7.6-11.0 HA LEU 45 - HG2 GLN 91 far 0 87 0 - 7.7-10.2 HA LEU 84 - HG2 GLN 91 far 0 87 0 - 8.6-11.3 Violated in 20 structures by 1.15 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 2.1-3.9 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 2.2-4.1 3.5=100 HE22 GLN 105 - HG3 GLN 91 far 0 78 0 - 10.0-14.9 Violated in 0 structures by 0.00 A. Peak 3226 from c13no.peaks (6.46, 1.84, 34.10 ppm; 4.89 A): 1 out of 1 assignment used, quality = 0.96: HE22 GLN 91 + HG2 GLN 91 OK 96 96 100 100 2.1-3.6 3.5=100 Violated in 0 structures by 0.00 A. Peak 3227 from c13no.peaks (6.68, 1.84, 34.10 ppm; 5.08 A): 1 out of 2 assignments used, quality = 0.99: HE21 GLN 91 + HG2 GLN 91 OK 99 99 100 100 2.1-4.1 3.5=100 HE22 GLN 105 - HG2 GLN 91 far 0 92 0 - 9.9-14.0 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 = 0.94: QD2 LEU 62 + HA PHE 92 OK 94 97 98 100 3.4-4.2 8212/3.0=83...(13) QD1 LEU 73 - HA PHE 92 far 0 99 0 - 9.6-13.1 Violated in 1 structures by 0.05 A. Peak 3229 from c13no.peaks (0.60, 3.99, 61.73 ppm; 4.36 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 65 + HA PHE 92 OK 99 99 100 100 3.0-4.4 2.1/2394=92, 1171/3.0=61...(22) Violated in 1 structures by 0.00 A. Peak 3230 from c13no.peaks (0.75, 3.99, 61.73 ppm; 3.44 A): 1 out of 3 assignments used, quality = 1.00: QD1 LEU 65 + HA PHE 92 OK 100 100 100 100 1.9-3.2 2394=100, 2.1/3229=45...(22) QD2 LEU 89 - HA PHE 92 far 0 90 0 - 5.0-7.1 QD1 LEU 87 - HA PHE 92 far 0 93 0 - 7.0-10.4 Violated in 0 structures by 0.00 A. Peak 3231 from c13no.peaks (0.87, 3.99, 61.73 ppm; 4.12 A): 0 out of 5 assignments used, quality = 0.00: QQG VAL 104 - HA PHE 92 far 0 100 0 - 5.4-6.6 QD1 ILE 100 - HA PHE 92 far 0 98 0 - 6.6-9.8 QG2 ILE 100 - HA PHE 92 far 0 60 0 - 7.1-9.8 QD2 LEU 86 - HA PHE 92 far 0 85 0 - 9.5-11.7 QD1 LEU 122 - HA PHE 92 far 0 100 0 - 10.0-11.6 Violated in 20 structures by 1.88 A. Peak 3232 from c13no.peaks (1.60, 3.99, 61.73 ppm; 4.06 A): 1 out of 4 assignments used, quality = 0.98: QB ALA 95 + HA PHE 92 OK 98 98 100 100 2.3-3.8 1716=62, 1712/2394=56...(16) QG ARG 48 - HA PHE 92 far 0 92 0 - 7.6-9.8 QG ARG 66 - HA PHE 92 far 0 96 0 - 7.9-10.0 HG12 ILE 100 - HA PHE 92 far 0 68 0 - 8.4-10.9 Violated in 0 structures by 0.00 A. Peak 3233 from c13no.peaks (0.76, 3.05, 39.89 ppm; 4.22 A): 2 out of 8 assignments used, quality = 1.00: QD1 LEU 65 + HB3 PHE 92 OK 99 99 100 100 1.8-4.7 8289/2.5=85, 8286/1.8=78...(14) QD2 LEU 89 + HB3 PHE 92 OK 48 76 73 88 2.5-6.1 3185/1.8=58, 3200/2.5=52...(5) QD1 LEU 87 - HB3 PHE 47 far 2 47 5 - 4.9-8.1 QD1 LEU 87 - HB3 PHE 92 far 0 81 0 - 6.3-9.9 QD1 LEU 65 - HB3 PHE 47 far 0 64 0 - 6.9-7.7 QD1 LEU 84 - HB3 PHE 47 far 0 47 0 - 7.1-9.1 QD1 LEU 84 - HB3 PHE 92 far 0 81 0 - 8.8-11.8 Violated in 0 structures by 0.00 A. Peak 3234 from c13no.peaks (0.75, 3.10, 39.89 ppm; 4.26 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 65 + HB2 PHE 92 OK 100 100 100 100 2.6-4.1 8286=97, 8289/2.5=87...(15) QD2 LEU 89 + HB2 PHE 92 OK 90 90 100 100 2.6-4.8 3185=90, 3200/2.5=63...(9) QD1 LEU 87 - HB2 PHE 92 far 0 93 0 - 6.4-9.3 QD1 LEU 84 - HB2 PHE 92 far 0 93 0 - 8.9-10.9 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 99 4.3-6.0 3232/3.0=73, ~3241=46...(9) QB ALA 43 + HB3 PHE 47 OK 45 47 100 96 3.5-5.2 2504/2508=75...(7) QG ARG 66 - HB3 PHE 92 far 0 100 0 - 6.3-10.7 HG LEU 45 - HB3 PHE 47 far 0 36 0 - 6.5-8.8 QG ARG 66 - HB3 PHE 47 far 0 66 0 - 8.4-9.5 HG12 ILE 100 - HB3 PHE 92 far 0 97 0 - 8.6-11.4 QB ALA 95 - HB3 PHE 47 far 0 42 0 - 8.7-9.7 QG ARG 74 - HB3 PHE 47 far 0 66 0 - 8.9-12.5 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 = 0.90: HB2 LEU 65 + HB3 PHE 92 OK 80 99 80 100 3.0-7.6 3.1/8285=56, ~8286=56...(14) QB ARG 46 + HB3 PHE 47 OK 52 54 100 96 3.8-4.9 677/675=79, 3.4/662=69...(4) HB2 LEU 93 - HB3 PHE 92 poor 19 97 20 - 5.3-7.4 HB VAL 104 - HB3 PHE 92 far 5 71 8 - 5.7-9.8 HB2 LEU 65 - HB3 PHE 47 far 0 65 0 - 6.1-8.6 HB3 GLN 101 - HB3 PHE 92 far 0 97 0 - 6.3-11.9 HG LEU 118 - HB3 PHE 92 far 0 99 0 - 7.9-10.3 HB3 GLU 81 - HB3 PHE 92 far 0 100 0 - 9.4-14.4 HB3 GLU 113 - HB3 PHE 92 far 0 78 0 - 9.6-11.8 Violated in 0 structures by 0.00 A. Peak 3237 from c13no.peaks (0.28, 3.05, 39.89 ppm; 4.92 A): 2 out of 6 assignments used, quality = 0.98: QD2 LEU 62 + HB3 PHE 92 OK 97 97 100 100 1.7-4.1 147/2.5=88, 3238/1.8=81...(17) HB3 ARG 44 + HB3 PHE 47 OK 32 48 83 80 4.1-6.2 3.0/1809=53, ~1810=51...(4) QD1 LEU 73 - HB3 PHE 47 far 11 65 18 - 5.0-9.7 QD1 LEU 73 - HB3 PHE 92 far 0 99 0 - 8.6-12.0 QD2 LEU 62 - HB3 PHE 47 far 0 61 0 - 9.2-10.2 Violated in 0 structures by 0.00 A. Peak 3238 from c13no.peaks (0.28, 3.10, 39.89 ppm; 4.87 A): 1 out of 2 assignments used, quality = 0.97: QD2 LEU 62 + HB2 PHE 92 OK 97 97 100 100 1.9-3.6 8212/1.8=95, 147/2.5=87...(19) QD1 LEU 73 - HB2 PHE 92 far 0 99 0 - 8.6-11.7 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 5 assignments used, quality = 1.00: QD PHE 92 + HA PHE 92 OK 100 100 100 100 2.1-3.2 3.7=100 H LEU 96 - HA PHE 92 far 15 87 18 - 4.2-5.3 HZ PHE 92 - HA PHE 92 far 0 71 0 - 5.8-6.5 H PHE 50 - HA PHE 92 far 0 78 0 - 6.8-8.2 HE22 GLN 59 - HA PHE 92 far 0 100 0 - 9.4-11.5 Violated in 0 structures by 0.00 A. Peak 3240 from c13no.peaks (7.02, 3.99, 61.73 ppm; 4.37 A): 1 out of 2 assignments used, quality = 0.96: QD PHE 50 + HA PHE 92 OK 96 99 98 99 3.8-5.3 284/2394=70, 2.2/84=67...(5) HD2 HIS 51 - HA PHE 92 far 0 85 0 - 8.6-10.5 Violated in 13 structures by 0.21 A. Peak 3241 from c13no.peaks (7.62, 3.99, 61.73 ppm; 4.73 A): 1 out of 5 assignments used, quality = 0.97: H ALA 95 + HA PHE 92 OK 97 98 100 99 3.4-3.9 2.9/3232=77, 426/3.0=60...(9) HE21 GLN 101 - HA PHE 92 far 0 100 0 - 6.3-7.5 HE21 GLN 59 - HA PHE 92 far 0 100 0 - 9.4-11.8 HE21 GLN 64 - HA PHE 92 far 0 60 0 - 9.6-11.6 H GLY 57 - HA PHE 92 far 0 99 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 3242 from c13no.peaks (8.14, 3.99, 61.73 ppm; 4.58 A): 1 out of 3 assignments used, quality = 1.00: H LEU 93 + HA PHE 92 OK 100 100 100 100 3.5-3.6 3.6=100 H LEU 62 - HA PHE 92 far 0 90 0 - 5.8-7.0 H GLN 64 - HA PHE 92 far 0 99 0 - 7.3-9.1 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 2.7-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 3244 from c13no.peaks (6.92, 3.05, 39.89 ppm; 4.43 A): 1 out of 4 assignments used, quality = 0.99: QD PHE 92 + HB3 PHE 92 OK 99 99 100 100 2.3-2.7 2.5=100 H LEU 96 - HB3 PHE 92 far 0 98 0 - 5.4-7.3 HE22 GLN 59 - HB3 PHE 92 far 0 96 0 - 8.1-11.0 HE22 GLN 107 - HB3 PHE 92 far 0 68 0 - 9.8-14.1 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 5 assignments used, quality = 0.86: H ALA 95 + HB3 PHE 92 OK 63 68 95 98 5.4-5.9 3241/3.0=55, ~1716=48...(7) H PHE 47 + HB3 PHE 47 OK 62 62 100 100 2.1-2.3 4.1=100 HE21 GLN 101 - HB3 PHE 92 far 0 85 0 - 6.1-8.9 HE21 GLN 59 - HB3 PHE 92 far 0 78 0 - 8.2-11.6 HE21 GLN 64 - HB3 PHE 92 far 0 96 0 - 9.2-13.3 Violated in 0 structures by 0.00 A. Peak 3246 from c13no.peaks (8.14, 3.05, 39.89 ppm; 4.50 A): 1 out of 4 assignments used, quality = 0.97: H LEU 93 + HB3 PHE 92 OK 97 97 100 100 2.2-4.2 4.6=95, 444/1.8=93...(12) H LEU 62 - HB3 PHE 92 poor 18 71 25 - 4.7-8.5 H GLN 64 - HB3 PHE 92 far 0 90 0 - 6.5-11.2 H GLN 64 - HB3 PHE 47 far 0 54 0 - 8.8-10.9 Violated in 0 structures by 0.00 A. Peak 3247 from c13no.peaks (9.16, 3.05, 39.89 ppm; 4.05 A): 1 out of 2 assignments used, quality = 0.98: H PHE 92 + HB3 PHE 92 OK 98 99 100 100 2.5-3.0 4.1=100 H PHE 92 - HB3 PHE 47 far 0 63 0 - 8.9-10.2 Violated in 0 structures by 0.00 A. Peak 3248 from c13no.peaks (6.92, 3.10, 39.89 ppm; 4.43 A): 1 out of 4 assignments used, quality = 0.99: QD PHE 92 + HB2 PHE 92 OK 99 99 100 100 2.3-2.5 2.5=100 H LEU 96 - HB2 PHE 92 far 0 98 0 - 5.6-6.9 HE22 GLN 59 - HB2 PHE 92 far 0 96 0 - 8.7-10.6 HE22 GLN 107 - HB2 PHE 92 far 0 68 0 - 9.4-13.2 Violated in 0 structures by 0.00 A. Peak 3249 from c13no.peaks (8.14, 3.10, 39.89 ppm; 4.41 A): 1 out of 3 assignments used, quality = 0.97: H LEU 93 + HB2 PHE 92 OK 97 97 100 100 2.2-3.7 444=95, 3246/1.8=76...(11) H LEU 62 - HB2 PHE 92 far 0 71 0 - 6.2-7.8 H GLN 64 - HB2 PHE 92 far 0 90 0 - 8.1-10.5 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 2.1-2.5 4.1=97, 3247/1.8=72...(12) Violated in 0 structures by 0.00 A. Peak 3251 from c13no.peaks (0.79, 1.37, 41.68 ppm; 3.35 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 93 + HB3 LEU 93 OK 99 99 100 100 2.0-3.2 3.1=100 QD1 LEU 89 - HB3 LEU 93 far 7 71 10 - 2.7-8.1 Violated in 0 structures by 0.00 A. Peak 3252 from c13no.peaks (1.38, 0.93, 26.01 ppm; 3.31 A): 2 out of 3 assignments used, quality = 0.96: HB3 LEU 93 + QD1 LEU 93 OK 93 93 100 100 2.1-2.7 3.1=100 QB ALA 115 + QD1 LEU 93 OK 47 78 80 75 2.6-4.9 3253/2.1=26...(12) HG LEU 62 - QD1 LEU 93 far 0 97 0 - 6.6-9.4 Violated in 0 structures by 0.00 A. Peak 3253 from c13no.peaks (1.38, 0.80, 23.98 ppm; 3.13 A): 2 out of 3 assignments used, quality = 0.97: HB3 LEU 93 + QD2 LEU 93 OK 93 93 100 100 2.0-3.2 3.1=99, 2.9/881=48...(10) QB ALA 115 + QD2 LEU 93 OK 57 78 90 81 1.7-4.4 1679/3318=23...(13) HG LEU 62 - QD2 LEU 93 far 0 97 0 - 5.1-8.1 Violated in 0 structures by 0.00 A. Peak 3254 from c13no.peaks (0.94, 1.37, 41.68 ppm; 3.32 A): 1 out of 4 assignments used, quality = 0.99: QD1 LEU 93 + HB3 LEU 93 OK 99 99 100 100 2.1-2.7 3.1=100 HB3 LEU 96 - HB3 LEU 93 far 4 81 5 - 4.1-7.2 QD1 LEU 118 - HB3 LEU 93 far 0 98 0 - 4.7-8.0 QD2 LEU 118 - HB3 LEU 93 far 0 68 0 - 7.1-10.6 Violated in 0 structures by 0.00 A. Peak 3255 from c13no.peaks (1.94, 1.37, 41.68 ppm; 3.12 A): 1 out of 8 assignments used, quality = 0.99: HB2 LEU 93 + HB3 LEU 93 OK 99 99 100 100 1.8-1.8 1.8=100 HB VAL 104 - HB3 LEU 93 far 0 63 0 - 4.3-8.5 HB3 GLN 101 - HB3 LEU 93 far 0 95 0 - 4.4-8.8 HG LEU 118 - HB3 LEU 93 far 0 100 0 - 6.5-10.9 HB3 PRO 112 - HB3 LEU 93 far 0 60 0 - 6.8-10.8 HB3 ARG 103 - HB3 LEU 93 far 0 81 0 - 8.1-12.1 HB2 LEU 65 - HB3 LEU 93 far 0 98 0 - 8.6-11.1 HG LEU 122 - HB3 LEU 93 far 0 100 0 - 9.6-14.5 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 5 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 - 4.3-8.5 HB2 PRO 109 - HB3 LEU 93 far 0 100 0 - 6.4-9.8 HB3 PRO 98 - HB3 LEU 93 far 0 100 0 - 7.3-14.4 HB2 ARG 103 - HB3 LEU 93 far 0 100 0 - 7.7-11.7 Violated in 0 structures by 0.00 A. Peak 3257 from c13no.peaks (1.37, 1.93, 41.68 ppm; 3.27 A): 1 out of 3 assignments used, quality = 1.00: HB3 LEU 93 + HB2 LEU 93 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 62 - HB2 LEU 93 far 0 73 0 - 8.6-11.9 HB3 LEU 65 - HB2 LEU 93 far 0 83 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 3258 from c13no.peaks (0.54, 1.93, 41.68 ppm; 4.93 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + HB2 LEU 93 OK 100 100 100 100 3.1-4.6 3318/3.1=93, 3332/2.9=91...(12) Violated in 1 structures by 0.01 A. Peak 3260 from c13no.peaks (-0.08, 3.75, 57.75 ppm; 4.78 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 96 + HA LEU 93 OK 99 99 100 100 3.7-4.5 2.1/3332=98, 2.1/3330=84...(14) Violated in 1 structures by 0.01 A. Peak 3261 from c13no.peaks (0.54, 3.75, 57.75 ppm; 3.70 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + HA LEU 93 OK 100 100 100 100 1.8-2.9 3332=100, 3318/881=63...(17) Violated in 0 structures by 0.00 A. Peak 3262 from c13no.peaks (1.37, 2.00, 27.63 ppm; 3.84 A): 1 out of 6 assignments used, quality = 1.00: HB3 LEU 93 + HG LEU 93 OK 100 100 100 100 2.3-3.0 3.0=100 ?HB3 LEU 73 - QG PRO 75 far 2 75 3 - 4.1-8.3 HG LEU 62 - HG LEU 93 far 0 73 0 - 6.8-11.3 HB3 LEU 65 - HG LEU 93 far 0 83 0 - 8.0-12.0 HG LEU 62 - QG PRO 75 far 0 68 0 - 8.4-15.2 HB3 LEU 65 - QG PRO 75 far 0 77 0 - 8.5-12.0 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 5 assignments used, quality = 1.00: QD2 LEU 93 + HG LEU 93 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 89 - HG LEU 93 poor 8 87 30 32 2.5-7.6 ~3266=9, ~3270=8...(7) HG LEU 73 - QG PRO 75 far 2 96 3 - 4.0-8.4 ?HB3 LEU 73 - QG PRO 75 far 2 94 3 - 4.1-8.3 QD1 LEU 89 - QG PRO 75 far 0 82 0 - 7.8-13.0 Violated in 0 structures by 0.00 A. Peak 3264 from c13no.peaks (0.69, 2.00, 27.63 ppm; 3.80 A): 0 out of 3 assignments used, quality = 0.00: ?HB3 LEU 73 - QG PRO 75 far 2 87 3 - 4.1-8.3 QD1 LEU 86 - QG PRO 75 far 0 63 0 - 6.7-9.7 QD1 LEU 86 - HG LEU 93 far 0 68 0 - 9.0-13.7 Violated in 20 structures by 2.17 A. Peak 3265 from c13no.peaks (0.54, 2.00, 27.63 ppm; 4.61 A): 1 out of 2 assignments used, quality = 0.97: QD1 LEU 96 + HG LEU 93 OK 97 100 98 100 2.6-4.6 3318/2.1=99, 3332/389=72...(11) ?HB3 LEU 73 - QG PRO 75 poor 20 71 28 - 4.1-8.3 Violated in 1 structures by 0.00 A. Peak 3266 from c13no.peaks (1.75, 0.80, 23.98 ppm; 3.73 A): 2 out of 10 assignments used, quality = 0.90: HG3 PRO 109 + QD2 LEU 93 OK 85 100 90 94 2.3-4.8 3270/2.1=57, 2.3/3276=57...(9) HG LEU 89 + QD2 LEU 93 OK 38 83 70 66 1.9-6.9 1145/1147=22...(8) HB2 LEU 62 - QD2 LEU 93 far 0 100 0 - 4.8-10.2 HG3 ARG 103 - QD2 LEU 93 far 0 99 0 - 6.8-10.7 HB2 ARG 108 - QD2 LEU 93 far 0 96 0 - 7.2-9.1 QB LEU 84 - QD2 LEU 93 far 0 100 0 - 7.2-11.8 HB2 LEU 86 - QD2 LEU 93 far 0 95 0 - 7.4-12.4 HG3 ARG 123 - QD2 LEU 93 far 0 100 0 - 8.8-11.8 QE MET 83 - QD2 LEU 93 far 0 78 0 - 9.3-14.7 QD LYS 80 - QD2 LEU 93 far 0 97 0 - 9.4-16.5 Violated in 4 structures by 0.16 A. Peak 3267 from c13no.peaks (1.93, 0.80, 23.98 ppm; 3.40 A): 1 out of 9 assignments used, quality = 1.00: HB2 LEU 93 + QD2 LEU 93 OK 100 100 100 100 2.0-3.2 3.1=100 HB3 GLN 101 - QD2 LEU 93 far 10 83 13 - 2.9-7.9 HB3 PRO 112 - QD2 LEU 93 far 0 78 0 - 4.6-9.3 HG LEU 118 - QD2 LEU 93 far 0 100 0 - 4.6-6.7 HB3 ARG 103 - QD2 LEU 93 far 0 93 0 - 5.8-8.9 HB2 LEU 65 - QD2 LEU 93 far 0 90 0 - 6.2-10.0 HB3 GLU 81 - QD2 LEU 93 far 0 98 0 - 7.9-14.0 HG LEU 122 - QD2 LEU 93 far 0 100 0 - 8.2-9.6 HB3 GLU 113 - QD2 LEU 93 far 0 96 0 - 8.6-12.4 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 9 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 - 4.0-6.7 HB2 ARG 103 - QD2 LEU 93 far 0 97 0 - 6.1-8.8 HB2 GLU 113 - QD2 LEU 93 far 0 97 0 - 7.9-11.8 HB3 PRO 98 - QD2 LEU 93 far 0 89 0 - 7.9-12.6 HB2 GLU 81 - QD2 LEU 93 far 0 99 0 - 8.3-14.3 HB3 PRO 97 - QD2 LEU 93 far 0 60 0 - 8.5-10.9 QB GLU 54 - QD2 LEU 93 far 0 96 0 - 9.2-11.6 QB GLN 82 - QD2 LEU 93 far 0 99 0 - 9.8-14.3 Violated in 0 structures by 0.00 A. Peak 3269 from c13no.peaks (2.37, 0.80, 23.98 ppm; 3.99 A): 1 out of 6 assignments used, quality = 0.27: HG2 GLN 101 + QD2 LEU 93 OK 27 100 33 83 1.9-6.5 3324/3318=54...(7) QG GLN 105 - QD2 LEU 93 poor 17 68 25 - 1.9-6.8 HG2 GLU 114 - QD2 LEU 93 far 0 90 0 - 5.4-9.1 HB2 PRO 58 - QD2 LEU 93 far 0 85 0 - 6.1-8.2 HG2 GLU 85 - QD2 LEU 93 far 0 90 0 - 6.6-11.3 HB2 PRO 98 - QD2 LEU 93 far 0 71 0 - 7.6-12.2 Violated in 15 structures by 1.13 A. Peak 3270 from c13no.peaks (1.75, 0.93, 26.01 ppm; 3.46 A): 2 out of 10 assignments used, quality = 0.83: HG3 PRO 109 + QD1 LEU 93 OK 78 100 88 89 2.4-4.5 2.3/3275=50, 3266/2.1=41...(8) HG LEU 89 + QD1 LEU 93 OK 25 83 68 45 1.9-5.7 3266/2.1=19...(6) HB2 ARG 108 - QD1 LEU 93 far 0 96 0 - 6.1-8.6 HB2 LEU 86 - QD1 LEU 93 far 0 95 0 - 7.3-10.2 HB2 LEU 62 - QD1 LEU 93 far 0 100 0 - 7.5-11.3 QB LEU 84 - QD1 LEU 93 far 0 100 0 - 7.9-11.4 HG3 ARG 103 - QD1 LEU 93 far 0 99 0 - 8.1-10.5 QE MET 83 - QD1 LEU 93 far 0 78 0 - 8.7-13.2 HG3 ARG 123 - QD1 LEU 93 far 0 100 0 - 9.0-13.8 QD LYS 80 - QD1 LEU 93 far 0 97 0 - 9.5-16.0 Violated in 6 structures by 0.31 A. Peak 3271 from c13no.peaks (1.94, 0.93, 26.01 ppm; 3.05 A): 1 out of 8 assignments used, quality = 0.94: HB2 LEU 93 + QD1 LEU 93 OK 94 95 100 99 2.0-2.7 3.1=91, 2.9/877=35...(10) HB VAL 104 - QD1 LEU 93 far 6 78 8 - 3.6-6.3 HB3 GLN 101 - QD1 LEU 93 far 2 99 3 - 3.8-7.9 HG LEU 118 - QD1 LEU 93 far 0 98 0 - 5.4-8.0 HB3 ARG 103 - QD1 LEU 93 far 0 65 0 - 7.0-9.4 HB2 LEU 65 - QD1 LEU 93 far 0 100 0 - 8.1-10.5 HB3 GLU 81 - QD1 LEU 93 far 0 100 0 - 8.1-13.8 HG LEU 122 - QD1 LEU 93 far 0 98 0 - 8.3-11.4 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 9 assignments used, quality = 0.98: HG LEU 93 + QD1 LEU 93 OK 98 98 100 100 2.1-2.1 2.1=100 HB2 PRO 109 - QD1 LEU 93 far 0 92 0 - 4.3-6.6 HB2 ARG 103 - QD1 LEU 93 far 0 97 0 - 6.4-9.2 HB3 PRO 98 - QD1 LEU 93 far 0 89 0 - 7.8-12.6 HB2 GLU 81 - QD1 LEU 93 far 0 99 0 - 8.3-13.5 HB3 PRO 97 - QD1 LEU 93 far 0 60 0 - 9.1-11.7 HB2 GLU 113 - QD1 LEU 93 far 0 97 0 - 9.2-12.3 QB GLU 54 - QD1 LEU 93 far 0 96 0 - 9.4-13.2 QB GLN 82 - QD1 LEU 93 far 0 99 0 - 9.9-13.1 Violated in 0 structures by 0.00 A. Peak 3273 from c13no.peaks (2.37, 0.93, 26.01 ppm; 3.81 A): 1 out of 6 assignments used, quality = 0.57: QG GLN 105 + QD1 LEU 93 OK 57 68 88 95 2.5-5.7 3.4/3279=52, 2.3/1224=41...(9) HG2 GLN 101 - QD1 LEU 93 poor 18 100 23 78 3.1-6.8 3269/2.1=65, 1174/4.6=20...(5) HG2 GLU 85 - QD1 LEU 93 far 0 90 0 - 5.4-10.6 HG2 GLU 114 - QD1 LEU 93 far 0 90 0 - 5.9-9.2 HB2 PRO 58 - QD1 LEU 93 far 0 85 0 - 6.9-9.9 HB2 PRO 98 - QD1 LEU 93 far 0 71 0 - 7.7-12.1 Violated in 17 structures by 0.38 A. Peak 3274 from c13no.peaks (1.61, 3.75, 57.75 ppm; 4.31 A): 1 out of 2 assignments used, quality = 0.90: QB ALA 95 + HA LEU 93 OK 90 100 93 98 4.8-5.3 1725/3.6=59, 1726/3.0=52...(11) QG ARG 48 - HA LEU 93 far 0 100 0 - 9.4-12.4 Violated in 20 structures by 0.72 A. Peak 3275 from c13no.peaks (3.62, 0.93, 26.01 ppm; 4.08 A): 1 out of 1 assignment used, quality = 0.75: HD3 PRO 109 + QD1 LEU 93 OK 75 87 90 95 2.3-5.0 3276/2.1=68, 2.3/3270=62...(8) Violated in 5 structures by 0.37 A. Peak 3276 from c13no.peaks (3.62, 0.80, 23.98 ppm; 4.15 A): 1 out of 1 assignment used, quality = 0.59: HD3 PRO 109 + QD2 LEU 93 OK 59 71 88 95 3.8-5.7 3275/2.1=72, 2.3/3266=54...(6) Violated in 15 structures by 0.41 A. Peak 3277 from c13no.peaks (4.02, 1.93, 41.68 ppm; 5.10 A): 1 out of 3 assignments used, quality = 0.63: HA GLU 90 + HB2 LEU 93 OK 63 89 98 73 3.3-5.6 ~1147=46, ~1148=43, 3208/1176=12 HA PHE 92 - HB2 LEU 93 far 2 63 3 - 5.9-6.6 HA ILE 100 - HB2 LEU 93 far 0 97 0 - 8.2-10.4 Violated in 7 structures by 0.08 A. Peak 3278 from c13no.peaks (3.96, 0.80, 23.98 ppm; 3.75 A): 4 out of 10 assignments used, quality = 0.86: HA LEU 89 + QD2 LEU 93 OK 47 73 85 75 2.1-6.2 3.6/1147=43, 364=18...(8) HA ALA 115 + QD2 LEU 93 OK 43 76 75 75 3.6-6.1 2.1/3253=31, 3.0/3293=24...(7) HA PRO 112 + QD2 LEU 93 OK 33 83 63 65 3.5-8.0 111/3290=41...(6) HA GLN 105 + QD2 LEU 93 OK 32 93 38 92 2.4-5.8 3279/2.1=60, 3.0/3295=40...(7) HA GLN 91 - QD2 LEU 93 far 0 97 0 - 5.4-7.2 QA GLY 106 - QD2 LEU 93 far 0 99 0 - 5.5-8.5 HA GLN 59 - QD2 LEU 93 far 0 100 0 - 8.3-11.5 HA GLN 82 - QD2 LEU 93 far 0 99 0 - 9.2-14.0 QA GLY 121 - QD2 LEU 93 far 0 89 0 - 9.4-10.6 QA GLY 127 - QD2 LEU 93 far 0 99 0 - 9.8-17.8 Violated in 0 structures by 0.00 A. Peak 3279 from c13no.peaks (3.97, 0.93, 26.01 ppm; 3.79 A): 1 out of 9 assignments used, quality = 0.84: HA GLN 105 + QD1 LEU 93 OK 84 100 100 84 2.3-4.3 3.4/3273=39, 3.0/3301=37...(6) HA PRO 112 - QD1 LEU 93 far 0 99 0 - 5.1-8.0 HA GLN 91 - QD1 LEU 93 far 0 100 0 - 5.2-7.2 QA GLY 106 - QD1 LEU 93 far 0 81 0 - 5.5-7.6 HA PHE 92 - QD1 LEU 93 far 0 83 0 - 5.7-6.9 HB3 SER 111 - QD1 LEU 93 far 0 81 0 - 6.9-10.4 HA GLN 82 - QD1 LEU 93 far 0 83 0 - 9.4-12.8 QA GLY 121 - QD1 LEU 93 far 0 100 0 - 9.7-12.4 HA GLN 59 - QD1 LEU 93 far 0 89 0 - 9.7-12.8 Violated in 8 structures by 0.10 A. Peak 3280 from c13no.peaks (7.77, 1.93, 41.68 ppm; 4.41 A): 1 out of 2 assignments used, quality = 1.00: H GLY 94 + HB2 LEU 93 OK 100 100 100 100 2.4-3.8 1176=89, 1178/1.8=88...(12) H GLU 90 - HB2 LEU 93 far 2 68 3 - 5.2-8.0 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 1 assignment used, quality = 1.00: H LEU 93 + HB2 LEU 93 OK 100 100 100 100 2.5-3.6 4.0=99, 765/1.8=85...(13) Violated in 0 structures by 0.00 A. Peak 3282 from c13no.peaks (8.14, 1.37, 41.68 ppm; 3.83 A): 1 out of 1 assignment used, quality = 0.99: H LEU 93 + HB3 LEU 93 OK 99 99 100 100 2.1-3.6 765=98, 3281/1.8=68...(14) 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 2.4-4.1 1178=97, 1176/1.8=91...(10) H ALA 117 - HB3 LEU 93 far 0 81 0 - 8.8-13.1 Violated in 0 structures by 0.00 A. Peak 3284 from c13no.peaks (6.94, 2.00, 27.63 ppm; 4.60 A): 1 out of 2 assignments used, quality = 0.83: QD PHE 92 + HG LEU 93 OK 83 83 100 100 1.9-4.8 3289/2.1=69, 3296/2.1=66...(9) H LEU 96 - HG LEU 93 far 10 100 10 - 5.4-6.7 Violated in 3 structures by 0.04 A. Peak 3285 from c13no.peaks (8.14, 2.00, 27.63 ppm; 3.72 A): 1 out of 2 assignments used, quality = 0.99: H LEU 93 + HG LEU 93 OK 99 99 100 100 1.7-4.2 767/2.1=73, 766/2.1=70...(12) H LEU 62 - HG LEU 93 far 0 78 0 - 9.6-12.9 Violated in 12 structures by 0.16 A. Peak 3286 from c13no.peaks (7.80, 1.99, 27.63 ppm; 4.70 A): 2 out of 2 assignments used, quality = 0.92: H GLY 94 + HG LEU 93 OK 73 73 100 100 2.5-5.3 3.6/389=70, 1179/2.1=67...(10) H VAL 77 + QG PRO 75 OK 72 90 98 82 5.0-5.5 304/2.2=59, 294/4.8=56 Violated in 1 structures by 0.01 A. Peak 3287 from c13no.peaks (4.10, 0.93, 26.01 ppm; 4.15 A): 0 out of 5 assignments used, quality = 0.00: HA ALA 102 - QD1 LEU 93 far 0 57 0 - 5.3-7.6 HA GLU 85 - QD1 LEU 93 far 0 60 0 - 5.8-9.7 HA GLU 114 - QD1 LEU 93 far 0 92 0 - 8.1-10.9 HD2 PRO 58 - QD1 LEU 93 far 0 97 0 - 8.7-12.0 HA TYR 52 - QD1 LEU 93 far 0 100 0 - 9.4-11.6 Violated in 20 structures by 1.81 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 85 - QD2 LEU 93 far 2 95 3 - 5.3-10.0 HA LEU 96 - QD2 LEU 93 far 2 83 3 - 5.3-7.1 HA GLU 114 - QD2 LEU 93 far 0 100 0 - 7.1-10.0 HD2 PRO 58 - QD2 LEU 93 far 0 100 0 - 8.3-10.0 HA TYR 52 - QD2 LEU 93 far 0 92 0 - 8.8-10.3 HA ALA 63 - QD2 LEU 93 far 0 92 0 - 9.0-13.3 Violated in 20 structures by 1.00 A. Peak 3289 from c13no.peaks (6.93, 0.80, 23.98 ppm; 3.94 A): 2 out of 3 assignments used, quality = 0.96: QD PHE 92 + QD2 LEU 93 OK 95 96 100 99 1.7-4.2 2.2/3290=58, 148/3318=56...(12) H LEU 96 + QD2 LEU 93 OK 22 100 25 90 4.0-5.7 1188/3318=60...(7) HE22 GLN 59 - QD2 LEU 93 far 0 90 0 - 8.0-10.9 Violated in 0 structures by 0.00 A. Peak 3290 from c13no.peaks (7.05, 0.80, 23.98 ppm; 4.42 A): 1 out of 2 assignments used, quality = 1.00: QE PHE 92 + QD2 LEU 93 OK 100 100 100 100 1.9-4.0 165/3318=72, 2.2/3289=67...(12) QD PHE 50 - QD2 LEU 93 far 0 65 0 - 7.8-9.6 Violated in 2 structures by 0.03 A. Peak 3291 from c13no.peaks (7.64, 0.80, 23.98 ppm; 5.25 A): 2 out of 4 assignments used, quality = 0.97: HE21 GLN 101 + QD2 LEU 93 OK 87 92 95 99 2.4-6.2 3.5/3269=82...(9) H ALA 95 + QD2 LEU 93 OK 74 78 100 95 4.7-5.8 431/1180=69...(5) HE21 GLN 59 - QD2 LEU 93 far 0 87 0 - 8.1-11.3 H LEU 122 - QD2 LEU 93 far 0 98 0 - 8.6-10.2 Violated in 0 structures by 0.00 A. Peak 3292 from c13no.peaks (7.78, 0.80, 23.98 ppm; 4.72 A): 1 out of 4 assignments used, quality = 0.99: H GLY 94 + QD2 LEU 93 OK 99 99 100 100 3.8-4.9 4.6=100 H ALA 117 - QD2 LEU 93 far 0 81 0 - 6.2-8.9 H ALA 61 - QD2 LEU 93 far 0 99 0 - 8.5-11.5 H ARG 123 - QD2 LEU 93 far 0 76 0 - 9.1-10.8 Violated in 1 structures by 0.01 A. Peak 3293 from c13no.peaks (7.96, 0.80, 23.98 ppm; 4.70 A): 2 out of 3 assignments used, quality = 0.79: H ALA 115 + QD2 LEU 93 OK 62 97 73 88 4.2-7.7 3299/2.1=37, 2.9/3253=35...(8) H VAL 104 + QD2 LEU 93 OK 46 99 53 89 3.9-6.7 725/3318=64, 494/3295=57 H GLY 121 - QD2 LEU 93 far 0 99 0 - 8.6-10.1 Violated in 4 structures by 0.05 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 1.8-4.2 767=85, 766/2.1=81...(17) H LEU 62 - QD2 LEU 93 far 0 93 0 - 7.3-10.3 H GLN 64 - QD2 LEU 93 far 0 100 0 - 9.1-12.5 HE1 HIS 51 - QD2 LEU 393 far 0 73 0 - 9.5-44.7 Violated in 2 structures by 0.01 A. Peak 3295 from c13no.peaks (8.57, 0.80, 23.98 ppm; 4.81 A): 1 out of 2 assignments used, quality = 0.72: H GLN 105 + QD2 LEU 93 OK 72 98 75 98 2.4-6.1 1220/3318=65...(8) H CYS 69 - QD2 LEU 93 far 0 83 0 - 10.0-14.0 Violated in 12 structures by 0.49 A. Peak 3296 from c13no.peaks (6.93, 0.93, 26.01 ppm; 4.86 A): 1 out of 3 assignments used, quality = 0.96: QD PHE 92 + QD1 LEU 93 OK 96 96 100 100 2.9-4.9 3284/2.1=79, 3289/2.1=75...(11) H LEU 96 - QD1 LEU 93 far 5 100 5 - 4.6-6.6 HE22 GLN 59 - QD1 LEU 93 far 0 90 0 - 8.9-12.3 Violated in 2 structures by 0.03 A. Peak 3297 from c13no.peaks (7.25, 0.93, 26.01 ppm; 5.24 A): 1 out of 2 assignments used, quality = 0.97: HE21 GLN 105 + QD1 LEU 93 OK 97 99 98 100 2.3-6.0 1342/2.1=86, 1224=76...(8) QD PHE 47 - QD1 LEU 93 far 0 99 0 - 9.2-10.8 Violated in 3 structures by 0.07 A. Peak 3298 from c13no.peaks (7.78, 0.93, 26.01 ppm; 4.62 A): 1 out of 3 assignments used, quality = 0.99: H GLY 94 + QD1 LEU 93 OK 99 99 100 100 3.6-4.7 4.6=100 H ALA 117 - QD1 LEU 93 far 0 81 0 - 7.2-10.2 H ARG 123 - QD1 LEU 93 far 0 76 0 - 9.4-12.8 Violated in 2 structures by 0.01 A. Peak 3299 from c13no.peaks (7.95, 0.93, 26.01 ppm; 5.03 A): 2 out of 3 assignments used, quality = 0.45: H ALA 115 + QD1 LEU 93 OK 29 100 33 90 5.6-8.2 3293/2.1=46...(8) H VAL 104 + QD1 LEU 93 OK 22 90 35 71 4.6-6.9 4.7/3301=50, 3293/2.1=35 H GLY 121 - QD1 LEU 93 far 0 90 0 - 9.0-12.1 Violated in 17 structures by 0.50 A. Peak 3300 from c13no.peaks (8.13, 0.93, 26.01 ppm; 4.17 A): 1 out of 2 assignments used, quality = 1.00: H LEU 93 + QD1 LEU 93 OK 100 100 100 100 2.7-4.0 766=96, 767/2.1=87...(14) H LEU 62 - QD1 LEU 93 far 0 93 0 - 9.0-11.6 Violated in 0 structures by 0.00 A. Peak 3301 from c13no.peaks (8.55, 0.93, 26.01 ppm; 5.09 A): 1 out of 1 assignment used, quality = 0.70: H GLN 105 + QD1 LEU 93 OK 70 71 100 99 3.5-5.3 3.0/3279=89, 3295/2.1=66...(9) Violated in 3 structures by 0.03 A. Peak 3302 from c13no.peaks (6.72, 3.76, 46.54 ppm; 4.51 A): 1 out of 2 assignments used, quality = 0.31: HE22 GLN 101 + HA2 GLY 94 OK 31 99 35 91 2.6-6.3 456/1.8=43, 433/2.9=33...(8) HE22 GLN 105 - HA2 GLY 94 far 2 71 3 - 5.0-9.3 Violated in 15 structures by 1.03 A. Peak 3303 from c13no.peaks (7.63, 3.76, 46.54 ppm; 3.75 A): 1 out of 2 assignments used, quality = 0.93: H ALA 95 + HA2 GLY 94 OK 93 93 100 100 2.9-3.2 3.6=100 HE21 GLN 101 - HA2 GLY 94 far 17 99 18 - 2.8-6.5 Violated in 0 structures by 0.00 A. Peak 3304 from c13no.peaks (7.78, 3.76, 46.54 ppm; 3.55 A): 1 out of 1 assignment used, quality = 0.99: H GLY 94 + HA2 GLY 94 OK 99 99 100 100 2.3-2.3 2.9=100 Violated in 0 structures by 0.00 A. Peak 3305 from c13no.peaks (8.14, 3.76, 46.54 ppm; 4.95 A): 1 out of 2 assignments used, quality = 0.98: H LEU 93 + HA2 GLY 94 OK 98 99 100 99 4.7-5.0 422/2.9=92, 1726/4.9=48...(8) HE1 HIS 51 - HA2 GLY 94 far 0 90 0 - 7.8-13.8 Violated in 10 structures by 0.06 A. Peak 3306 from c13no.peaks (6.72, 3.79, 46.54 ppm; 4.61 A): 1 out of 2 assignments used, quality = 0.90: HE22 GLN 101 + HA3 GLY 94 OK 90 99 98 94 2.1-5.1 1.7/3307=43, 456=41...(8) HE22 GLN 105 - HA3 GLY 94 poor 16 71 23 - 4.6-8.0 Violated in 5 structures by 0.23 A. Peak 3307 from c13no.peaks (7.63, 3.79, 46.54 ppm; 3.81 A): 2 out of 2 assignments used, quality = 0.99: H ALA 95 + HA3 GLY 94 OK 93 93 100 100 3.1-3.5 3.6=100 HE21 GLN 101 + HA3 GLY 94 OK 80 99 85 94 2.3-5.2 1.7/3306=53, ~3302=41...(10) Violated in 0 structures by 0.00 A. Peak 3308 from c13no.peaks (7.79, 3.79, 46.54 ppm; 3.65 A): 1 out of 1 assignment used, quality = 0.93: H GLY 94 + HA3 GLY 94 OK 93 93 100 100 2.3-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 3309 from c13no.peaks (8.14, 3.79, 46.54 ppm; 4.90 A): 1 out of 2 assignments used, quality = 0.97: H LEU 93 + HA3 GLY 94 OK 97 99 100 98 5.0-5.3 422/2.9=91, 1726/4.9=47...(6) HE1 HIS 51 - HA3 GLY 94 far 0 90 0 - 7.7-14.0 Violated in 20 structures by 0.38 A. Peak 3310 from c13no.peaks (1.87, 1.61, 20.52 ppm; 3.71 A): 3 out of 4 assignments used, quality = 0.91: HG LEU 96 + QB ALA 95 OK 69 99 73 97 3.4-6.2 2.1/3311=54, 1185/3.6=52...(11) QB ALA 61 + QB ALA 95 OK 49 65 93 81 3.7-4.7 1667/1723=30...(7) HG2 GLN 91 + QB ALA 95 OK 43 63 75 91 2.8-5.0 3.5/1720=46, 3.5/1719=45...(9) QB ARG 66 - QB ALA 95 far 0 100 0 - 8.4-10.2 Violated in 2 structures by 0.02 A. Peak 3311 from c13no.peaks (-0.07, 1.61, 20.52 ppm; 4.31 A): 1 out of 1 assignment used, quality = 0.97: QD2 LEU 96 + QB ALA 95 OK 97 100 98 100 3.8-4.6 252/246=66, 1189/3.6=59...(15) Violated in 15 structures by 0.15 A. Peak 3312 from c13no.peaks (-0.07, 4.07, 53.19 ppm; 3.81 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 96 + HA LEU 96 OK 99 99 100 100 1.7-2.3 3.7=100 Violated in 0 structures by 0.00 A. Peak 3313 from c13no.peaks (0.55, 1.87, 25.04 ppm; 3.91 A): 1 out of 1 assignment used, quality = 0.99: QD1 LEU 96 + HG LEU 96 OK 99 99 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 3314 from c13no.peaks (-0.07, 0.54, 26.34 ppm; 3.16 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 96 + QD1 LEU 96 OK 99 99 100 100 1.9-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 3316 from c13no.peaks (2.05, 0.92, 41.54 ppm; 4.57 A): 2 out of 5 assignments used, quality = 1.00: HG3 GLN 101 + HB3 LEU 96 OK 95 100 95 100 3.5-6.6 4090/1.8=82, ~4096=69...(28) HB2 GLN 101 + HB3 LEU 96 OK 93 98 95 100 2.0-3.9 3506/3.1=61, 3.0/3333=54...(32) HB3 PRO 97 - HB3 LEU 96 far 2 95 3 - 5.4-7.1 HB3 PRO 58 - HB3 LEU 96 far 0 65 0 - 5.9-9.7 QB GLU 99 - HB3 LEU 96 far 0 100 0 - 6.5-9.0 Violated in 1 structures by 0.00 A. Peak 3317 from c13no.peaks (0.91, 0.54, 26.34 ppm; 2.85 A): 2 out of 7 assignments used, quality = 0.98: HB3 LEU 96 + QD1 LEU 96 OK 96 100 100 96 2.1-2.6 3.1=77, 1743/2.1=28...(15) QG2 ILE 100 + QD1 LEU 96 OK 43 90 48 99 1.7-4.8 1609=84, 3465/2.1=46...(20) QD1 LEU 93 - QD1 LEU 96 far 4 85 5 - 1.7-4.8 QD2 LEU 118 - QD1 LEU 96 far 2 100 3 - 3.4-6.4 QD1 LEU 118 - QD1 LEU 96 far 0 90 0 - 3.8-4.8 QG1 VAL 88 - QD1 LEU 96 far 0 98 0 - 6.4-7.7 QD2 LEU 86 - QD1 LEU 96 far 0 68 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 3318 from c13no.peaks (0.79, 0.54, 26.34 ppm; 3.05 A): 1 out of 2 assignments used, quality = 0.95: QD2 LEU 93 + QD1 LEU 96 OK 95 100 100 95 1.8-3.2 881/3332=39, 2.1/3265=29...(16) QD1 LEU 89 - QD1 LEU 96 far 0 76 0 - 5.7-7.9 Violated in 4 structures by 0.02 A. Peak 3319 from c13no.peaks (1.09, 0.54, 26.34 ppm; 3.34 A): 1 out of 2 assignments used, quality = 1.00: QG1 VAL 119 + QD1 LEU 96 OK 100 100 100 100 1.6-1.9 3951=99, 3949/2.1=67...(15) QG2 VAL 88 - QD1 LEU 96 far 0 78 0 - 8.2-9.6 Violated in 0 structures by 0.00 A. Peak 3320 from c13no.peaks (1.40, 0.54, 26.34 ppm; 4.10 A): 2 out of 3 assignments used, quality = 0.99: QB ALA 115 + QD1 LEU 96 OK 97 98 100 99 3.1-4.5 1679=79, 1681/3591=58...(10) HB3 LEU 93 + QD1 LEU 96 OK 49 65 75 100 2.4-5.3 3.1/3318=76, 2.9/3332=74...(12) HG LEU 62 - QD1 LEU 96 far 0 100 0 - 5.5-8.5 Violated in 0 structures by 0.00 A. Peak 3321 from c13no.peaks (1.55, 0.54, 26.34 ppm; 3.53 A): 2 out of 6 assignments used, quality = 1.00: HB2 LEU 96 + QD1 LEU 96 OK 100 100 100 100 1.9-2.5 3.1=100 HG12 ILE 100 + QD1 LEU 96 OK 58 63 93 99 2.9-4.4 3.2/1609=61, 2.9/3463=40...(20) HB3 LEU 122 - QD1 LEU 96 far 0 83 0 - 6.2-7.7 QB ALA 117 - QD1 LEU 96 far 0 65 0 - 7.0-7.6 QG ARG 108 - QD1 LEU 96 far 0 81 0 - 8.1-9.9 QB ALA 63 - QD1 LEU 96 far 0 100 0 - 9.1-10.5 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 5 assignments used, quality = 1.00: HG LEU 96 + QD1 LEU 96 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 61 - QD1 LEU 96 far 0 92 0 - 5.2-6.4 HB2 LEU 122 - QD1 LEU 96 far 0 57 0 - 5.4-7.2 HB3 PRO 109 - QD1 LEU 96 far 0 99 0 - 6.6-7.5 QB ARG 66 - QD1 LEU 96 far 0 89 0 - 9.1-11.4 Violated in 0 structures by 0.00 A. Peak 3323 from c13no.peaks (2.05, 0.54, 26.34 ppm; 3.72 A): 2 out of 6 assignments used, quality = 0.94: HB2 GLN 101 + QD1 LEU 96 OK 91 98 93 100 2.1-3.9 3.0/3331=57, 3506=51...(34) HG3 GLN 101 + QD1 LEU 96 OK 35 100 35 100 3.0-5.0 1.8/3503=62, 4092=54...(27) HB3 PRO 58 - QD1 LEU 96 far 7 65 10 - 4.4-6.3 QB GLU 99 - QD1 LEU 96 far 0 100 0 - 6.0-7.1 HB3 PRO 97 - QD1 LEU 96 far 0 95 0 - 6.1-7.1 HB2 GLU 125 - QD1 LEU 96 far 0 97 0 - 9.6-13.3 Violated in 9 structures by 0.08 A. Peak 3324 from c13no.peaks (2.37, 0.54, 26.34 ppm; 4.17 A): 1 out of 6 assignments used, quality = 0.99: HG2 GLN 101 + QD1 LEU 96 OK 99 99 100 100 1.8-3.7 3503=92, 1.8/4092=65...(27) HB2 PRO 58 - QD1 LEU 96 poor 14 71 20 - 4.5-6.2 QG GLU 99 - QD1 LEU 96 far 4 57 8 - 5.0-6.3 HG2 GLU 114 - QD1 LEU 96 far 0 78 0 - 7.9-9.8 HG2 GLU 85 - QD1 LEU 96 far 0 78 0 - 9.3-13.1 HG3 GLU 60 - QD1 LEU 96 far 0 93 0 - 9.7-11.7 Violated in 0 structures by 0.00 A. Peak 3325 from c13no.peaks (3.23, 0.54, 26.34 ppm; 4.78 A): 1 out of 3 assignments used, quality = 1.00: HD3 PRO 97 + QD1 LEU 96 OK 100 100 100 100 3.5-4.7 4.7=100 QD ARG 103 - QD1 LEU 96 far 12 97 13 - 5.4-6.9 QD ARG 124 - QD1 LEU 96 far 0 96 0 - 9.5-12.3 Violated in 0 structures by 0.00 A. Peak 3326 from c13no.peaks (1.55, -0.07, 21.49 ppm; 3.81 A): 2 out of 5 assignments used, quality = 1.00: HB2 LEU 96 + QD2 LEU 96 OK 100 100 100 100 2.2-3.2 3.1=100 HG12 ILE 100 + QD2 LEU 96 OK 63 63 100 100 1.8-3.5 2.1/3472=78, 3.2/3465=64...(23) HB3 LEU 122 - QD2 LEU 96 far 0 83 0 - 6.0-7.6 QB ALA 117 - QD2 LEU 96 far 0 65 0 - 7.3-8.1 QB ALA 63 - QD2 LEU 96 far 0 100 0 - 8.5-9.4 Violated in 0 structures by 0.00 A. Peak 3327 from c13no.peaks (3.23, -0.07, 21.49 ppm; 3.99 A): 1 out of 4 assignments used, quality = 1.00: HD3 PRO 97 + QD2 LEU 96 OK 100 100 100 100 1.8-2.6 3414=89, 1.8/1751=82...(20) QD ARG 103 - QD2 LEU 96 far 0 97 0 - 5.1-8.0 QD ARG 124 - QD2 LEU 96 far 0 96 0 - 8.0-11.0 HB2 PHE 50 - QD2 LEU 96 far 0 68 0 - 9.7-10.7 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 3 assignments used, quality = 0.97: HB2 LEU 96 + HG LEU 96 OK 95 95 100 100 2.4-3.0 3.0=100 HG12 ILE 100 + HG LEU 96 OK 37 83 45 100 2.0-6.6 ~3472=60, 3468/2.1=56...(16) HB3 LEU 122 - HG LEU 96 far 0 96 0 - 7.3-11.1 Violated in 0 structures by 0.00 A. Peak 3329 from c13no.peaks (0.92, 1.87, 25.04 ppm; 4.30 A): 2 out of 6 assignments used, quality = 1.00: HB3 LEU 96 + HG LEU 96 OK 100 100 100 100 2.4-3.0 3.0=100 QG2 ILE 100 + HG LEU 96 OK 22 73 30 100 3.7-6.2 1609/2.1=71, 3465/2.1=68...(15) QD1 LEU 93 - HG LEU 96 far 5 97 5 - 3.4-7.5 QD2 LEU 118 - HG LEU 96 far 0 98 0 - 5.9-9.4 QD1 LEU 118 - HG LEU 96 far 0 99 0 - 6.3-7.7 QG1 VAL 88 - HG LEU 96 far 0 89 0 - 7.4-10.6 Violated in 0 structures by 0.00 A. Peak 3330 from c13no.peaks (3.76, 1.87, 25.04 ppm; 4.26 A): 1 out of 4 assignments used, quality = 0.98: HA LEU 93 + HG LEU 96 OK 98 98 100 100 2.2-5.0 3332/2.1=88, 3260/2.1=60...(13) HA3 GLY 94 - HG LEU 96 far 0 65 0 - 5.4-8.3 HA2 GLY 94 - HG LEU 96 far 0 100 0 - 5.9-9.0 HA LEU 62 - HG LEU 96 far 0 83 0 - 7.1-11.1 Violated in 4 structures by 0.08 A. Peak 3331 from c13no.peaks (3.56, 0.54, 26.34 ppm; 3.66 A): 1 out of 1 assignment used, quality = 1.00: HA GLN 101 + QD1 LEU 96 OK 100 100 100 100 1.6-2.4 3500=90, 3501/3591=57...(34) Violated in 0 structures by 0.00 A. Peak 3332 from c13no.peaks (3.75, 0.54, 26.34 ppm; 3.38 A): 1 out of 3 assignments used, quality = 1.00: HA LEU 93 + QD1 LEU 96 OK 100 100 100 100 1.8-2.9 3261=76, 881/3318=53...(17) HA2 GLY 94 - QD1 LEU 96 far 0 100 0 - 5.4-7.4 HA LEU 62 - QD1 LEU 96 far 0 65 0 - 6.8-8.5 Violated in 1 structures by 0.00 A. Peak 3333 from c13no.peaks (2.37, 0.92, 41.54 ppm; 5.15 A): 1 out of 3 assignments used, quality = 0.97: HG2 GLN 101 + HB3 LEU 96 OK 97 99 98 100 1.9-5.9 4096/1.8=98, 3503/3.1=84...(27) QG GLU 99 - HB3 LEU 96 poor 19 57 33 - 5.0-7.9 HB2 PRO 58 - HB3 LEU 96 far 2 71 3 - 4.9-9.5 Violated in 1 structures by 0.04 A. Peak 3334 from c13no.peaks (3.23, 0.92, 41.54 ppm; 5.18 A): 1 out of 2 assignments used, quality = 1.00: HD3 PRO 97 + HB3 LEU 96 OK 100 100 100 100 1.8-4.7 4.7=100 QD ARG 103 - HB3 LEU 96 far 0 97 0 - 6.7-10.2 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 1.9-4.6 3509/1.8=97, 3331/3.1=87...(30) HD3 PRO 109 - HB3 LEU 96 far 0 60 0 - 9.1-11.0 Violated in 0 structures by 0.00 A. Peak 3336 from c13no.peaks (3.79, 0.92, 41.54 ppm; 4.91 A): 2 out of 5 assignments used, quality = 0.83: HD2 PRO 97 + HB3 LEU 96 OK 68 68 100 100 3.2-4.9 4.7=100 HA3 GLY 94 + HB3 LEU 96 OK 46 100 48 97 4.6-6.4 3340/1.8=82...(6) HA VAL 104 - HB3 LEU 96 far 0 100 0 - 7.5-8.9 HD3 PRO 58 - HB3 LEU 96 far 0 76 0 - 7.9-11.5 HA LEU 62 - HB3 LEU 96 far 0 97 0 - 8.0-11.4 Violated in 0 structures by 0.00 A. Peak 3337 from c13no.peaks (2.37, 1.54, 41.54 ppm; 4.62 A): 1 out of 3 assignments used, quality = 0.97: HG2 GLN 101 + HB2 LEU 96 OK 97 99 98 100 1.7-5.0 3503/3.1=73, 1.8/4090=72...(26) QG GLU 99 - HB2 LEU 96 lone 0 57 38 1 5.0-7.5 HB2 PRO 58 - HB2 LEU 96 far 0 71 0 - 5.8-9.6 Violated in 1 structures by 0.02 A. Peak 3338 from c13no.peaks (3.23, 1.54, 41.54 ppm; 5.02 A): 1 out of 2 assignments used, quality = 0.97: HD3 PRO 97 + HB2 LEU 96 OK 97 97 100 100 2.2-4.0 4.7=100 QD ARG 103 - HB2 LEU 96 far 0 85 0 - 6.7-9.8 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 2.1-4.2 3509=97, 3331/3.1=80...(30) HD3 PRO 109 - HB2 LEU 96 far 0 60 0 - 9.1-11.2 Violated in 0 structures by 0.00 A. Peak 3340 from c13no.peaks (3.78, 1.54, 41.54 ppm; 4.70 A): 1 out of 4 assignments used, quality = 0.29: HA3 GLY 94 + HB2 LEU 96 OK 29 100 33 88 4.7-6.6 3306/1206=39, ~1181=34...(6) HA2 GLY 94 - HB2 LEU 96 far 2 65 3 - 4.7-7.7 HA VAL 104 - HB2 LEU 96 far 0 95 0 - 7.4-8.5 HA LEU 62 - HB2 LEU 96 far 0 100 0 - 8.0-11.4 Violated in 20 structures by 1.12 A. Peak 3341 from c13no.peaks (3.80, 4.07, 53.19 ppm; 3.83 A): 1 out of 5 assignments used, quality = 0.85: HD2 PRO 97 + HA LEU 96 OK 85 85 100 100 2.3-2.4 3.8=100 HA3 GLY 94 - HA LEU 96 far 0 97 0 - 6.4-7.0 HA LEU 62 - HA LEU 96 far 0 87 0 - 9.0-10.1 HD3 PRO 58 - HA LEU 96 far 0 90 0 - 9.0-10.2 HA VAL 104 - HA LEU 96 far 0 100 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 3342 from c13no.peaks (3.23, 4.07, 53.19 ppm; 4.21 A): 1 out of 2 assignments used, quality = 0.97: HD3 PRO 97 + HA LEU 96 OK 97 97 100 100 2.1-2.4 3.8=100 QD ARG 103 - HA LEU 96 far 0 85 0 - 8.6-11.3 Violated in 0 structures by 0.00 A. Peak 3343 from c13no.peaks (2.77, 4.07, 53.19 ppm; 4.90 A): 1 out of 1 assignment used, quality = 0.85: QB TYR 52 + HA LEU 96 OK 85 87 100 98 2.3-3.9 8179/931=74, ~249=58...(4) Violated in 0 structures by 0.00 A. Peak 3344 from c13no.peaks (2.28, 4.07, 53.19 ppm; 4.76 A): 1 out of 4 assignments used, quality = 1.00: HG2 PRO 97 + HA LEU 96 OK 100 100 100 100 4.3-4.5 3408=100, 3411/931=60...(7) HB VAL 119 - HA LEU 96 far 14 93 15 - 5.5-7.5 QG GLU 54 - HA LEU 96 far 12 83 15 - 4.4-9.0 HG2 PRO 58 - HA LEU 96 far 0 76 0 - 8.2-9.6 Violated in 0 structures by 0.00 A. Peak 3345 from c13no.peaks (2.06, 4.07, 53.19 ppm; 4.60 A): 2 out of 5 assignments used, quality = 0.95: HB2 GLN 101 + HA LEU 96 OK 87 99 88 100 3.6-4.3 4062/3.7=57...(23) HB3 PRO 97 + HA LEU 96 OK 58 63 100 93 4.8-4.9 2.3/3408=89, ~3377=14...(5) HG3 GLN 101 - HA LEU 96 poor 19 97 20 - 4.1-7.3 HB3 PRO 58 - HA LEU 96 far 0 96 0 - 6.4-9.3 QB GLU 99 - HA LEU 96 far 0 89 0 - 6.9-8.1 Violated in 4 structures by 0.02 A. Peak 3346 from c13no.peaks (6.54, -0.07, 21.49 ppm; 4.25 A): 1 out of 1 assignment used, quality = 1.00: QE TYR 52 + QD2 LEU 96 OK 100 100 100 100 1.8-2.6 240=100, 2.2/252=89...(19) 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 3 assignments used, quality = 1.00: H LEU 96 + QD2 LEU 96 OK 100 100 100 100 3.6-4.0 1189=79, 1185/2.1=70...(17) QD PHE 92 + QD2 LEU 96 OK 94 95 100 99 3.2-4.4 148/2.1=55, 2.2/167=53...(16) HE22 GLN 59 - QD2 LEU 96 far 0 89 0 - 6.6-8.6 Violated in 5 structures by 0.03 A. Peak 3348 from c13no.peaks (6.85, -0.07, 21.49 ppm; 3.91 A): 0 out of 0 assignments used, quality = 0.00: Peak 3349 from c13no.peaks (7.04, -0.07, 21.49 ppm; 4.26 A): 1 out of 3 assignments used, quality = 1.00: QE PHE 92 + QD2 LEU 96 OK 100 100 100 100 1.9-3.4 167=100, 165/2.1=82...(17) QD PHE 50 - QD2 LEU 96 far 0 78 0 - 6.5-7.5 HD2 HIS 51 - QD2 LEU 96 far 0 98 0 - 8.7-9.9 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 6 assignments used, quality = 1.00: HE21 GLN 101 + QD2 LEU 96 OK 97 99 98 100 3.9-5.4 1201/2.1=76, 1202=74...(18) H ALA 95 + QD2 LEU 96 OK 92 95 98 100 4.7-5.4 1112=94, 1113/2.1=78...(9) H GLY 57 - QD2 LEU 96 far 5 97 5 - 5.2-7.2 HE21 GLN 59 - QD2 LEU 96 far 0 98 0 - 6.5-8.2 H LEU 122 - QD2 LEU 96 far 0 87 0 - 6.6-7.0 HE21 GLN 64 - QD2 LEU 96 far 0 71 0 - 9.7-10.9 Violated in 1 structures by 0.00 A. Peak 3351 from c13no.peaks (7.91, -0.07, 21.49 ppm; 5.26 A): 1 out of 2 assignments used, quality = 0.99: H VAL 119 + QD2 LEU 96 OK 99 99 100 100 4.5-5.3 1315=98, 3969/3949=96...(9) H GLN 91 - QD2 LEU 96 far 0 99 0 - 8.1-9.0 Violated in 1 structures by 0.01 A. Peak 3352 from c13no.peaks (8.49, -0.07, 21.49 ppm; 5.24 A): 1 out of 4 assignments used, quality = 0.99: H GLN 101 + QD2 LEU 96 OK 99 99 100 100 1.9-4.1 1140/2.1=92, 1141=91...(24) H ALA 116 - QD2 LEU 96 far 2 92 3 - 6.0-7.4 H GLN 59 - QD2 LEU 96 far 0 100 0 - 6.2-7.3 H LEU 89 - QD2 LEU 96 far 0 89 0 - 9.1-10.4 Violated in 0 structures by 0.00 A. Peak 3353 from c13no.peaks (6.92, 0.54, 26.34 ppm; 3.70 A): 2 out of 4 assignments used, quality = 1.00: QD PHE 92 + QD1 LEU 96 OK 100 100 100 100 2.4-3.6 148=86, 2.2/165=65...(21) H LEU 96 + QD1 LEU 96 OK 96 96 100 100 3.0-4.3 1188=90, 1185/2.1=72...(18) HE22 GLN 107 - QD1 LEU 96 far 0 76 0 - 5.5-8.3 HE22 GLN 59 - QD1 LEU 96 far 0 98 0 - 7.3-8.9 Violated in 0 structures by 0.00 A. Peak 3354 from c13no.peaks (7.04, 0.54, 26.34 ppm; 4.37 A): 1 out of 2 assignments used, quality = 0.97: QE PHE 92 + QD1 LEU 96 OK 97 97 100 100 1.7-3.0 165=96, 2.2/148=82...(19) QD PHE 50 - QD1 LEU 96 far 0 93 0 - 7.6-8.7 Violated in 0 structures by 0.00 A. Peak 3355 from c13no.peaks (7.62, 0.54, 26.34 ppm; 4.77 A): 2 out of 5 assignments used, quality = 1.00: HE21 GLN 101 + QD1 LEU 96 OK 100 100 100 100 1.9-4.2 1201=94, 1194/3324=72...(22) H ALA 95 + QD1 LEU 96 OK 97 100 98 100 4.0-5.6 1113=80, 445/1188=79...(12) H LEU 122 - QD1 LEU 96 far 0 68 0 - 6.7-7.5 HE21 GLN 59 - QD1 LEU 96 far 0 100 0 - 7.1-9.0 H GLY 57 - QD1 LEU 96 far 0 100 0 - 7.4-9.5 Violated in 0 structures by 0.00 A. Peak 3356 from c13no.peaks (7.95, 0.54, 26.34 ppm; 4.92 A): 1 out of 3 assignments used, quality = 0.87: H VAL 104 + QD1 LEU 96 OK 87 87 100 100 3.1-4.1 2.8/3591=96, 725=83...(13) H ALA 115 - QD1 LEU 96 far 0 100 0 - 6.1-7.5 H GLY 121 - QD1 LEU 96 far 0 87 0 - 7.0-7.6 Violated in 0 structures by 0.00 A. Peak 3357 from c13no.peaks (8.12, 0.54, 26.34 ppm; 5.02 A): 1 out of 3 assignments used, quality = 0.97: H LEU 93 + QD1 LEU 96 OK 97 97 100 100 3.5-5.0 3.0/3332=93, 768=83...(16) H LEU 62 - QD1 LEU 96 far 0 100 0 - 7.0-8.6 H GLN 64 - QD1 LEU 96 far 0 100 0 - 9.9-11.6 Violated in 1 structures by 0.01 A. Peak 3358 from c13no.peaks (8.49, 0.54, 26.34 ppm; 4.72 A): 1 out of 5 assignments used, quality = 0.99: H GLN 101 + QD1 LEU 96 OK 99 99 100 100 2.2-3.8 1140=99, 3.0/3331=83...(26) H ALA 116 - QD1 LEU 96 far 0 92 0 - 5.8-6.8 H GLN 59 - QD1 LEU 96 far 0 100 0 - 7.6-8.6 H LEU 89 - QD1 LEU 96 far 0 89 0 - 8.0-9.2 H GLY 127 - QD1 LEU 96 far 0 100 0 - 9.4-16.8 Violated in 0 structures by 0.00 A. Peak 3359 from c13no.peaks (8.57, 0.54, 26.34 ppm; 5.01 A): 1 out of 2 assignments used, quality = 0.98: H GLN 105 + QD1 LEU 96 OK 98 98 100 100 3.9-4.6 1220=97, 1219/3591=90...(9) H GLU 60 - QD1 LEU 96 far 0 97 0 - 9.1-10.2 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 4 assignments used, quality = 0.99: H LEU 96 + HG LEU 96 OK 96 96 100 100 2.0-4.6 1185=96, 1188/2.1=67...(10) QD PHE 92 + HG LEU 96 OK 74 100 75 99 3.0-5.6 148/2.1=68, 153/2.1=53...(11) HE22 GLN 107 - HG LEU 96 far 0 76 0 - 9.0-12.3 HE22 GLN 59 - HG LEU 96 far 0 98 0 - 9.6-12.0 Violated in 4 structures by 0.10 A. Peak 3361 from c13no.peaks (7.63, 1.87, 25.04 ppm; 4.98 A): 2 out of 5 assignments used, quality = 1.00: HE21 GLN 101 + HG LEU 96 OK 99 99 100 100 2.3-4.6 1201/2.1=78, 1198/3.0=77...(10) H ALA 95 + HG LEU 96 OK 71 95 75 100 3.3-6.5 445/1185=84, 1113/2.1=80...(7) H GLY 57 - HG LEU 96 far 0 97 0 - 8.2-10.3 H LEU 122 - HG LEU 96 far 0 87 0 - 8.3-10.4 HE21 GLN 59 - HG LEU 96 far 0 98 0 - 8.9-11.4 Violated in 1 structures by 0.01 A. Peak 3362 from c13no.peaks (6.93, 0.92, 41.54 ppm; 4.38 A): 2 out of 2 assignments used, quality = 1.00: H LEU 96 + HB3 LEU 96 OK 100 100 100 100 2.2-3.6 3.8=100 QD PHE 92 + HB3 LEU 96 OK 23 95 25 99 2.3-6.6 148/3.1=66, 153/3.1=55...(10) Violated in 0 structures by 0.00 A. Peak 3363 from c13no.peaks (6.93, 1.54, 41.54 ppm; 4.22 A): 2 out of 2 assignments used, quality = 1.00: H LEU 96 + HB2 LEU 96 OK 100 100 100 100 2.2-3.6 3.8=100 QD PHE 92 + HB2 LEU 96 OK 23 95 25 98 3.2-6.6 148/3.1=62, 153/3.1=52...(9) Violated in 0 structures by 0.00 A. Peak 3364 from c13no.peaks (7.62, 1.54, 41.54 ppm; 5.11 A): 2 out of 4 assignments used, quality = 1.00: HE21 GLN 101 + HB2 LEU 96 OK 100 100 100 100 1.7-3.6 1198=93, 1.7/1206=73...(15) H ALA 95 + HB2 LEU 96 OK 100 100 100 100 3.8-5.8 445/3.8=85, 1113/3.1=75...(8) H GLY 57 - HB2 LEU 96 far 0 100 0 - 8.8-11.9 H LEU 122 - HB2 LEU 96 far 0 68 0 - 9.0-11.0 Violated in 0 structures by 0.00 A. Peak 3365 from c13no.peaks (8.51, 1.54, 41.54 ppm; 5.33 A): 1 out of 3 assignments used, quality = 0.98: H GLN 101 + HB2 LEU 96 OK 98 98 100 100 2.1-5.2 3.0/3509=90, 1140/3.1=81...(16) H ALA 116 - HB2 LEU 96 far 0 100 0 - 8.6-10.5 H GLN 59 - HB2 LEU 96 far 0 90 0 - 9.5-12.2 Violated in 1 structures by 0.01 A. Peak 3366 from c13no.peaks (6.93, 4.07, 53.19 ppm; 4.37 A): 1 out of 2 assignments used, quality = 1.00: H LEU 96 + HA LEU 96 OK 100 100 100 100 2.8-2.9 2.9=100 QD PHE 92 - HA LEU 96 far 9 95 10 - 4.8-6.4 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 2 assignments used, quality = 0.89: H GLN 101 + HA LEU 96 OK 89 89 100 100 4.3-5.0 468/2.9=69, 3365/3.0=67...(11) H GLN 59 - HA LEU 96 far 0 73 0 - 9.7-10.9 Violated in 2 structures by 0.04 A. Peak 3368 from c13no.peaks (7.78, 4.07, 53.19 ppm; 5.50 A): 0 out of 3 assignments used, quality = 0.00: H GLY 94 - HA LEU 96 far 0 100 0 - 6.6-6.9 H ALA 61 - HA LEU 96 far 0 98 0 - 8.8-9.8 H ARG 123 - HA LEU 96 far 0 73 0 - 9.2-11.3 Violated in 20 structures by 1.08 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 93 - HA LEU 96 far 0 71 0 - 6.5-7.3 H ALA 102 - HA LEU 96 far 0 65 0 - 6.9-7.6 H LEU 62 - HA LEU 96 far 0 97 0 - 8.8-10.0 Violated in 20 structures by 0.80 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 3.0-3.9 3.0=100 QD ARG 103 - HB3 PRO 97 far 0 95 0 - 8.0-12.6 QD ARG 124 - HB3 PRO 97 far 0 97 0 - 9.6-15.3 Violated in 0 structures by 0.00 A. Peak 3374 from c13no.peaks (0.90, 3.24, 50.60 ppm; 3.61 A): 3 out of 5 assignments used, quality = 1.00: QG2 ILE 100 + HD3 PRO 97 OK 90 100 90 100 3.7-4.6 3.0/2728=59, 2.1/3378=53...(27) HB3 LEU 96 + HD3 PRO 97 OK 86 90 95 100 1.8-4.7 3.1/3327=47, 249/241=47...(21) QD1 ILE 100 + HD3 PRO 97 OK 73 73 100 100 1.7-3.5 2728=73, 3412/1.8=52...(24) QD2 LEU 118 - HD3 PRO 97 far 0 97 0 - 6.8-10.8 QD1 LEU 118 - HD3 PRO 97 far 0 63 0 - 8.2-9.3 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 2 assignments used, quality = 1.00: HG12 ILE 100 + HD2 PRO 97 OK 100 100 100 100 3.4-4.0 3481=76, 3386/2.3=76...(25) HB3 LEU 122 - HD2 PRO 97 far 0 98 0 - 7.1-10.5 Violated in 0 structures by 0.00 A. Peak 3376 from c13no.peaks (0.54, 3.24, 50.60 ppm; 4.92 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + HD3 PRO 97 OK 100 100 100 100 3.5-4.7 4.7=100 Violated in 0 structures by 0.00 A. Peak 3377 from c13no.peaks (1.57, 3.24, 50.60 ppm; 4.34 A): 2 out of 3 assignments used, quality = 1.00: HG12 ILE 100 + HD3 PRO 97 OK 99 99 100 100 1.9-4.8 2.1/2728=91, 3386/2.3=78...(25) HB2 LEU 96 + HD3 PRO 97 OK 65 65 100 100 2.2-4.0 4.7=81, 3.1/3327=67...(16) HB3 LEU 122 - HD3 PRO 97 far 0 100 0 - 7.4-9.8 Violated in 0 structures by 0.00 A. Peak 3378 from c13no.peaks (1.82, 3.24, 50.60 ppm; 4.23 A): 1 out of 4 assignments used, quality = 1.00: HB ILE 100 + HD3 PRO 97 OK 100 100 100 100 3.3-4.2 3.2/2728=72, 3459=69...(25) HG2 ARG 123 - HD3 PRO 97 far 0 100 0 - 5.7-8.6 HG2 ARG 103 - HD3 PRO 97 far 0 90 0 - 7.0-11.5 HB3 GLU 53 - HD3 PRO 97 far 0 68 0 - 7.7-10.1 Violated in 1 structures by 0.00 A. Peak 3379 from c13no.peaks (2.08, 3.24, 50.60 ppm; 3.81 A): 2 out of 6 assignments used, quality = 0.95: HG3 PRO 97 + HD3 PRO 97 OK 92 92 100 100 2.3-3.0 2.3=100 HB2 GLN 101 + HD3 PRO 97 OK 34 63 85 64 3.4-4.8 4062/4.7=21, 3532/240=18...(7) HB3 PRO 58 - HD3 PRO 97 far 0 97 0 - 6.3-9.4 HG3 PRO 98 - HD3 PRO 97 far 0 89 0 - 7.3-8.1 QB GLN 105 - HD3 PRO 97 far 0 97 0 - 8.1-10.3 HB2 GLU 125 - HD3 PRO 97 far 0 68 0 - 8.9-15.3 Violated in 0 structures by 0.00 A. Peak 3380 from c13no.peaks (2.28, 3.24, 50.60 ppm; 3.96 A): 2 out of 5 assignments used, quality = 1.00: HG2 PRO 97 + HD3 PRO 97 OK 100 100 100 100 2.3-2.7 2.3=100 HB VAL 119 + HD3 PRO 97 OK 28 96 50 60 4.2-6.8 231/228=50, 2726/2728=20 QG GLU 54 - HD3 PRO 97 far 13 87 15 - 3.7-8.1 HG2 PRO 58 - HD3 PRO 97 far 0 81 0 - 7.6-9.0 QG GLU 125 - HD3 PRO 97 far 0 78 0 - 9.1-14.5 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 3.9-4.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3382 from c13no.peaks (2.77, 3.24, 50.60 ppm; 5.00 A): 1 out of 1 assignment used, quality = 0.89: QB TYR 52 + HD3 PRO 97 OK 89 89 100 100 4.1-5.6 2.1/241=96, ~40=82...(9) Violated in 16 structures by 0.21 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 3.6-4.1 3.6=100 Violated in 1 structures by 0.02 A. Peak 3385 from c13no.peaks (0.90, 2.28, 28.28 ppm; 3.55 A): 2 out of 5 assignments used, quality = 0.82: QD1 ILE 100 + HG2 PRO 97 OK 73 73 100 100 1.8-2.3 2.1/3386=56, 2728/2.3=50...(22) QG2 ILE 100 + HG2 PRO 97 OK 32 100 33 100 3.0-5.0 3.2/3386=45, 3.0/2726=36...(25) HB3 LEU 96 - HG2 PRO 97 far 5 90 5 - 3.8-6.6 QD2 LEU 118 - HG2 PRO 97 far 0 97 0 - 7.7-12.4 QD1 LEU 118 - HG2 PRO 97 far 0 63 0 - 9.2-11.0 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 = 0.99: HG12 ILE 100 + HG2 PRO 97 OK 99 99 100 100 1.7-3.5 3375/2.3=60, 2.1/3385=56...(22) HB2 LEU 96 - HG2 PRO 97 poor 20 65 30 - 3.9-6.5 HB3 LEU 122 - HG2 PRO 97 far 0 100 0 - 6.4-9.3 Violated in 0 structures by 0.00 A. Peak 3387 from c13no.peaks (2.09, 2.28, 28.28 ppm; 2.47 A): 1 out of 5 assignments used, quality = 0.98: HG3 PRO 97 + HG2 PRO 97 OK 98 98 100 100 1.8-1.8 1.8=100 HG3 PRO 98 - HG2 PRO 97 far 0 97 0 - 5.4-7.4 HB3 PRO 58 - HG2 PRO 97 far 0 90 0 - 7.8-10.8 QB GLN 105 - HG2 PRO 97 far 0 100 0 - 9.1-11.1 QG PRO 126 - HG2 PRO 97 far 0 76 0 - 9.7-16.9 Violated in 0 structures by 0.00 A. Peak 3388 from c13no.peaks (2.58, 2.28, 28.28 ppm; 3.41 A): 1 out of 1 assignment used, quality = 1.00: HB2 PRO 97 + HG2 PRO 97 OK 100 100 100 100 2.3-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 3389 from c13no.peaks (3.23, 2.28, 28.28 ppm; 3.80 A): 1 out of 3 assignments used, quality = 1.00: HD3 PRO 97 + HG2 PRO 97 OK 100 100 100 100 2.3-2.7 2.3=100 QD ARG 103 - HG2 PRO 97 far 0 95 0 - 6.7-11.7 QD ARG 124 - HG2 PRO 97 far 0 97 0 - 8.4-13.4 Violated in 0 structures by 0.00 A. Peak 3390 from c13no.peaks (2.28, 2.58, 31.19 ppm; 3.27 A): 1 out of 5 assignments used, quality = 1.00: HG2 PRO 97 + HB2 PRO 97 OK 100 100 100 100 2.3-2.7 2.3=100 QG GLU 54 - HB2 PRO 97 far 0 87 0 - 4.4-8.5 QG GLU 125 - HB2 PRO 97 far 0 78 0 - 6.2-15.7 HB VAL 119 - HB2 PRO 97 far 0 96 0 - 7.1-10.5 HB2 PRO 126 - HB2 PRO 97 far 0 57 0 - 9.6-20.9 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 6 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 7 98 8 - 2.8-4.1 QB GLU 54 - HB2 PRO 97 far 0 85 0 - 4.3-7.6 HB2 GLN 101 - HB2 PRO 97 far 0 83 0 - 4.7-5.4 HG3 GLN 101 - HB2 PRO 97 far 0 90 0 - 4.9-8.0 HB2 GLU 125 - HB2 PRO 97 far 0 78 0 - 6.1-16.4 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 4 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 7 97 8 - 3.5-4.8 QB GLN 105 - HB2 PRO 97 far 0 100 0 - 9.3-10.5 QG PRO 126 - HB2 PRO 97 far 0 76 0 - 9.7-18.1 Violated in 0 structures by 0.00 A. Peak 3393 from c13no.peaks (1.80, 2.58, 31.19 ppm; 4.10 A): 0 out of 3 assignments used, quality = 0.00: HB ILE 100 - HB2 PRO 97 far 4 87 5 - 4.3-6.7 HG2 ARG 123 - HB2 PRO 97 far 0 71 0 - 7.3-10.3 HB3 GLU 53 - HB2 PRO 97 far 0 99 0 - 8.1-11.5 Violated in 20 structures by 1.98 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 - 7.8-8.4 Violated in 20 structures by 3.77 A. Peak 3395 from c13no.peaks (1.16, 2.58, 31.19 ppm; 4.74 A): 1 out of 1 assignment used, quality = 0.95: HG13 ILE 100 + HB2 PRO 97 OK 95 100 95 100 3.4-5.8 2.1/3396=86, ~3386=63...(21) Violated in 12 structures by 0.25 A. Peak 3396 from c13no.peaks (0.88, 2.58, 31.19 ppm; 4.17 A): 1 out of 5 assignments used, quality = 1.00: QD1 ILE 100 + HB2 PRO 97 OK 100 100 100 100 3.1-3.8 2727=78, 2728/3.0=75...(21) QG2 ILE 100 - HB2 PRO 97 far 2 89 3 - 3.9-5.9 QD2 LEU 122 - HB2 PRO 97 far 0 92 0 - 5.6-10.2 QD1 LEU 122 - HB2 PRO 97 far 0 93 0 - 6.2-9.1 QQG VAL 104 - HB2 PRO 97 far 0 97 0 - 7.0-7.7 Violated in 0 structures by 0.00 A. Peak 3397 from c13no.peaks (3.23, 2.58, 31.19 ppm; 4.56 A): 1 out of 3 assignments used, quality = 1.00: HD3 PRO 97 + HB2 PRO 97 OK 100 100 100 100 3.9-4.0 3.0=100 QD ARG 103 - HB2 PRO 97 far 0 95 0 - 6.7-11.5 QD ARG 124 - HB2 PRO 97 far 0 97 0 - 8.9-14.5 Violated in 0 structures by 0.00 A. Peak 3398 from c13no.peaks (3.82, 2.58, 31.19 ppm; 3.58 A): 2 out of 4 assignments used, quality = 1.00: HD2 PRO 97 + HB2 PRO 97 OK 100 100 100 100 3.9-4.0 3.0=100 HD3 PRO 98 + HB2 PRO 97 OK 84 90 100 93 1.7-3.3 3.8=82, 3399/1.8=32...(6) HA GLU 54 - HB2 PRO 97 far 0 96 0 - 6.0-8.9 QA GLY 128 - HB2 PRO 97 far 0 85 0 - 6.7-20.2 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 4 assignments used, quality = 1.00: HD2 PRO 97 + HB3 PRO 97 OK 100 100 100 100 3.0-3.9 3.0=100 HD3 PRO 98 + HB3 PRO 97 OK 87 90 100 96 2.6-3.6 3.8=90, 3398/1.8=35...(6) HA GLU 54 - HB3 PRO 97 far 0 96 0 - 5.6-8.0 QA GLY 128 - HB3 PRO 97 far 0 85 0 - 7.9-21.0 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): 2 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 OK 47 99 80 59 3.5-4.8 3398/2.3=30, 2.3/3403=25...(4) Violated in 0 structures by 0.00 A. Peak 3402 from c13no.peaks (3.24, 2.10, 28.28 ppm; 3.75 A): 1 out of 6 assignments used, quality = 1.00: HD3 PRO 97 + HG3 PRO 97 OK 100 100 100 100 2.3-3.0 2.3=100 QD ARG 103 - HG3 PRO 97 far 0 99 0 - 5.5-10.2 QD ARG 103 - HG2 PRO 109 far 0 98 0 - 6.5-11.8 HD3 PRO 97 - HG3 PRO 98 far 0 98 0 - 7.3-8.1 QD ARG 103 - HG3 PRO 98 far 0 97 0 - 8.0-13.2 QD ARG 124 - HG3 PRO 97 far 0 89 0 - 8.7-13.0 Violated in 0 structures by 0.00 A. Peak 3403 from c13no.peaks (4.77, 2.10, 28.28 ppm; 4.23 A): 2 out of 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 OK 94 98 100 96 4.5-4.7 4.6=80, 4.5/1082=53...(5) Violated in 0 structures by 0.00 A. Peak 3404 from c13no.peaks (3.82, 2.10, 28.28 ppm; 3.32 A): 3 out of 14 assignments used, quality = 1.00: HD2 PRO 97 + HG3 PRO 97 OK 100 100 100 100 2.3-3.0 2.3=100 HD3 PRO 98 + HG3 PRO 98 OK 87 87 100 100 2.3-2.7 2.3=100 HD3 PRO 98 + HG3 PRO 97 OK 29 90 60 53 4.0-5.2 3398/2.3=26, 3399/2.3=25...(4) HA VAL 104 - HG2 PRO 109 far 8 76 10 - 3.3-7.0 HA GLU 54 - HG3 PRO 97 far 0 96 0 - 4.5-7.0 HA2 GLY 110 - HG2 PRO 109 far 0 99 0 - 4.5-6.4 QA GLY 128 - HG3 PRO 98 far 0 81 0 - 5.7-22.6 HD3 PRO 112 - HG2 PRO 109 far 0 93 0 - 6.6-8.2 HD2 PRO 97 - HG3 PRO 98 far 0 99 0 - 7.3-8.0 HA GLU 81 - HG2 PRO 109 far 0 92 0 - 7.5-13.6 QA GLY 128 - HG3 PRO 97 far 0 85 0 - 8.3-19.1 HA GLU 113 - HG2 PRO 109 far 0 79 0 - 8.4-9.9 HD3 PRO 58 - HG3 PRO 97 far 0 100 0 - 9.2-10.6 HA VAL 104 - HG3 PRO 97 far 0 78 0 - 9.2-11.6 Violated in 0 structures by 0.00 A. Peak 3405 from c13no.peaks (0.90, 2.10, 28.28 ppm; 3.22 A): 4 out of 15 assignments used, quality = 0.98: QG2 ILE 100 + HG3 PRO 97 OK 81 100 83 99 2.4-4.9 4.0/3418=26, 1614/2.3=26...(25) QD1 ILE 100 + HG3 PRO 97 OK 73 73 100 99 1.8-2.2 2728/2.3=42, 3385/1.8=42...(20) QD1 LEU 118 + HG2 PRO 109 OK 55 61 95 96 2.0-4.0 3681/1.8=34, 3940/2.3=32...(15) HB3 LEU 96 + HG3 PRO 97 OK 21 90 25 93 3.9-6.3 ~3408=25, 3.1/3410=24...(14) QD2 LEU 118 - HG2 PRO 109 far 7 95 8 - 3.9-5.8 QG1 VAL 88 - HG2 PRO 109 far 0 99 0 - 5.3-8.3 QD1 ILE 100 - HG3 PRO 98 far 0 70 0 - 5.8-7.6 QG2 ILE 100 - HG2 PRO 109 far 0 99 0 - 6.4-10.2 QG2 ILE 100 - HG3 PRO 98 far 0 98 0 - 7.8-9.0 HB3 LEU 96 - HG2 PRO 109 far 0 89 0 - 7.9-10.6 HB3 LEU 96 - HG3 PRO 98 far 0 87 0 - 8.1-10.2 QD2 LEU 118 - HG3 PRO 97 far 0 97 0 - 8.6-12.2 QD1 LEU 118 - HG3 PRO 97 far 0 63 0 - 8.6-10.9 QD1 ILE 100 - HG2 PRO 109 far 0 71 0 - 8.8-12.0 QD2 LEU 86 - HG2 PRO 109 far 0 92 0 - 9.1-12.2 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 7 assignments used, quality = 0.99: HD2 PRO 97 + HG2 PRO 97 OK 99 99 100 100 2.3-3.0 2.3=100 HD3 PRO 98 - HG2 PRO 97 far 11 76 15 - 4.0-5.6 HA GLU 54 - HG2 PRO 97 far 2 85 3 - 3.5-7.7 QA GLY 128 - HG2 PRO 97 far 0 68 0 - 7.9-19.4 HD3 PRO 58 - HG2 PRO 97 far 0 100 0 - 9.0-10.5 HA3 GLY 94 - HG2 PRO 97 far 0 73 0 - 9.2-10.7 HA VAL 104 - HG2 PRO 97 far 0 92 0 - 10.0-12.7 Violated in 0 structures by 0.00 A. Peak 3408 from c13no.peaks (4.07, 2.28, 28.28 ppm; 3.73 A): 1 out of 2 assignments used, quality = 0.81: HA LEU 96 + HG2 PRO 97 OK 81 100 100 81 4.3-4.5 3344=48, 931/3411=36...(7) HD2 PRO 58 - HG2 PRO 97 far 0 68 0 - 7.3-8.8 Violated in 20 structures by 0.69 A. Peak 3409 from c13no.peaks (4.77, 2.28, 28.28 ppm; 4.09 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 97 + HG2 PRO 97 OK 100 100 100 100 3.9-4.0 3.8=100 Violated in 0 structures by 0.00 A. Peak 3410 from c13no.peaks (-0.08, 2.10, 28.28 ppm; 5.09 A): 1 out of 3 assignments used, quality = 0.99: QD2 LEU 96 + HG3 PRO 97 OK 99 99 100 100 2.3-4.1 1751/2.3=96, 3327/2.3=93...(12) QD2 LEU 96 - HG3 PRO 98 far 0 97 0 - 6.8-9.0 QD2 LEU 96 - HG2 PRO 109 far 0 98 0 - 6.8-9.0 Violated in 0 structures by 0.00 A. Peak 3411 from c13no.peaks (-0.08, 2.28, 28.28 ppm; 4.86 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 96 + HG2 PRO 97 OK 99 99 100 100 3.6-4.3 1751/2.3=93, 3327/2.3=89...(14) Violated in 0 structures by 0.00 A. Peak 3412 from c13no.peaks (0.89, 3.82, 50.60 ppm; 3.67 A): 2 out of 7 assignments used, quality = 0.93: QD1 ILE 100 + HD2 PRO 97 OK 90 90 100 100 2.0-3.9 2728/1.8=73, 2731=72...(24) HB3 LEU 96 + HD2 PRO 97 OK 29 73 40 100 3.2-4.9 249/40=56, 3.1/1751=50...(20) QG2 ILE 100 - HD2 PRO 97 far 7 100 8 - 2.9-5.8 QQG VAL 104 - HD2 PRO 97 far 0 73 0 - 4.8-6.9 QD1 LEU 122 - HD2 PRO 97 far 0 65 0 - 5.2-9.4 QD2 LEU 122 - HD2 PRO 97 far 0 63 0 - 5.3-11.0 QD2 LEU 118 - HD2 PRO 97 far 0 85 0 - 8.2-12.1 Violated in 2 structures by 0.01 A. Peak 3413 from c13no.peaks (-0.08, 3.82, 50.60 ppm; 4.15 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 96 + HD2 PRO 97 OK 99 99 100 100 1.8-3.0 1751=93, 3327/1.8=80...(19) Violated in 0 structures by 0.00 A. Peak 3414 from c13no.peaks (-0.07, 3.24, 50.60 ppm; 4.14 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 96 + HD3 PRO 97 OK 100 100 100 100 1.8-2.6 3327=100, 1751/1.8=86...(20) Violated in 0 structures by 0.00 A. Peak 3415 from c13no.peaks (0.53, 3.82, 50.60 ppm; 5.26 A): 1 out of 1 assignment used, quality = 0.96: QD1 LEU 96 + HD2 PRO 97 OK 96 96 100 100 3.4-5.2 4.7=100 Violated in 1 structures by 0.00 A. Peak 3416 from c13no.peaks (7.37, 2.58, 31.19 ppm; 4.94 A): 1 out of 2 assignments used, quality = 0.98: H ILE 100 + HB2 PRO 97 OK 98 98 100 100 3.1-3.6 3418/2.3=83, 246=75...(9) H ARG 103 - HB2 PRO 97 far 0 93 0 - 7.3-8.5 Violated in 0 structures by 0.00 A. Peak 3417 from c13no.peaks (8.25, 2.58, 31.19 ppm; 5.12 A): 0 out of 1 assignment used, quality = 0.00: H GLU 125 - HB2 PRO 97 far 0 100 0 - 8.0-14.5 Violated in 20 structures by 6.41 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 1.8-4.0 246/2.3=75, 245/2.3=58...(9) H ILE 100 - HG3 PRO 98 far 0 98 0 - 5.6-6.9 H ARG 103 - HG3 PRO 97 far 0 99 0 - 6.0-8.6 H ARG 103 - HG2 PRO 109 far 0 97 0 - 7.6-11.3 H ARG 103 - HG3 PRO 98 far 0 96 0 - 8.3-10.1 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 2.2-4.2 3418/1.8=93, 246/2.3=86...(9) H ARG 103 - HG2 PRO 97 far 0 93 0 - 6.6-9.0 Violated in 0 structures by 0.00 A. Peak 3420 from c13no.peaks (6.55, 3.24, 50.60 ppm; 5.28 A): 1 out of 1 assignment used, quality = 0.96: QE TYR 52 + HD3 PRO 97 OK 96 96 100 100 2.5-4.2 2.2/241=98, 228=91...(14) Violated in 0 structures by 0.00 A. Peak 3421 from c13no.peaks (6.83, 3.24, 50.60 ppm; 4.75 A): 1 out of 1 assignment used, quality = 0.92: QD TYR 52 + HD3 PRO 97 OK 92 92 100 100 2.8-4.2 40/1.8=92, 241=91...(13) 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 4 assignments used, quality = 0.81: H LEU 96 + HD3 PRO 97 OK 81 81 100 100 4.7-5.1 4.8=100 HZ PHE 92 - HD3 PRO 97 far 8 78 10 - 5.2-7.2 QD PHE 92 - HD3 PRO 97 far 2 100 3 - 5.8-7.6 HE22 GLN 107 - HD3 PRO 97 far 0 93 0 - 9.1-14.3 Violated in 1 structures by 0.00 A. Peak 3423 from c13no.peaks (6.56, 3.82, 50.60 ppm; 4.78 A): 1 out of 1 assignment used, quality = 0.87: QE TYR 52 + HD2 PRO 97 OK 87 87 100 100 2.5-5.0 2.2/40=98, 228/1.8=79...(14) Violated in 1 structures by 0.01 A. Peak 3426 from c13no.peaks (6.84, 3.82, 50.60 ppm; 4.77 A): 1 out of 1 assignment used, quality = 0.81: QD TYR 52 + HD2 PRO 97 OK 81 81 100 100 2.0-4.3 40=81, 241/1.8=79...(15) Violated in 0 structures by 0.00 A. Peak 3427 from c13no.peaks (6.93, 3.82, 50.60 ppm; 5.16 A): 1 out of 3 assignments used, quality = 0.99: H LEU 96 + HD2 PRO 97 OK 99 99 100 100 4.8-5.0 4.8=100 QD PHE 92 - HD2 PRO 97 far 0 98 0 - 6.7-8.1 HE22 GLN 107 - HD2 PRO 97 far 0 65 0 - 9.0-16.0 Violated in 0 structures by 0.00 A. Peak 3428 from c13no.peaks (7.63, 3.82, 50.60 ppm; 5.07 A): 1 out of 4 assignments used, quality = 0.38: HE21 GLN 101 + HD2 PRO 97 OK 38 99 40 96 5.4-6.8 1198/4.7=58, 1201/4.7=52...(5) H ALA 95 - HD2 PRO 97 far 0 93 0 - 6.4-7.0 H GLY 57 - HD2 PRO 97 far 0 96 0 - 6.8-8.9 H LEU 122 - HD2 PRO 97 far 0 89 0 - 8.4-11.0 Violated in 20 structures by 1.39 A. Peak 3429 from c13no.peaks (6.54, 2.28, 28.28 ppm; 5.02 A): 1 out of 1 assignment used, quality = 0.99: QE TYR 52 + HG2 PRO 97 OK 99 99 100 100 3.0-5.7 228/2.3=88, ~40=74...(12) Violated in 10 structures by 0.22 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 - 6.7-7.1 HZ PHE 92 - HG2 PRO 97 far 0 63 0 - 7.5-9.3 QD PHE 92 - HG2 PRO 97 far 0 100 0 - 8.4-9.5 HE22 GLN 107 - HG2 PRO 97 far 0 83 0 - 9.5-16.7 Violated in 20 structures by 1.68 A. Peak 3432 from c13no.peaks (6.83, 2.10, 28.28 ppm; 5.03 A): 1 out of 3 assignments used, quality = 0.45: QD TYR 52 + HG3 PRO 97 OK 45 85 53 100 4.7-6.2 40/2.3=84, 241/2.3=81...(11) QD TYR 52 - HG2 PRO 109 far 0 83 0 - 9.1-11.9 QD TYR 52 - HG3 PRO 98 far 0 81 0 - 9.5-11.3 Violated in 19 structures by 0.80 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 9 89 10 - 4.9-5.9 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; 4.81 A): 2 out of 2 assignments used, quality = 0.97: H ILE 100 + HA PRO 98 OK 97 99 100 98 4.4-5.0 454/469=87, 224/3.6=75...(4) H ARG 103 + HA PRO 98 OK 22 95 28 86 5.2-6.4 1794/3448=63...(3) Violated in 0 structures by 0.00 A. Peak 3436 from c13no.peaks (7.63, 4.16, 66.36 ppm; 4.94 A): 0 out of 2 assignments used, quality = 0.00: HE21 GLN 101 - HA PRO 98 far 17 99 18 - 3.8-7.3 H ALA 95 - HA PRO 98 far 0 92 0 - 8.5-10.0 Violated in 17 structures by 1.39 A. Peak 3437 from c13no.peaks (8.10, 4.16, 66.36 ppm; 4.74 A): 1 out of 2 assignments used, quality = 0.90: H ALA 102 + HA PRO 98 OK 90 93 100 97 2.5-3.9 467/469=76, 2.9/3448=65...(7) H GLY 106 - HA PRO 98 far 0 60 0 - 8.3-10.2 Violated in 0 structures by 0.00 A. Peak 3438 from c13no.peaks (8.50, 4.16, 66.36 ppm; 4.03 A): 1 out of 2 assignments used, quality = 1.00: H GLN 101 + HA PRO 98 OK 100 100 100 100 3.5-4.5 469=100, 467/3437=42...(6) H GLY 127 - HA PRO 98 far 0 98 0 - 10.0-21.2 Violated in 17 structures by 0.26 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 3.4-4.5 3.9=100 Violated in 0 structures by 0.00 A. Peak 3441 from c13no.peaks (9.56, 1.99, 32.61 ppm; 4.59 A): 1 out of 2 assignments used, quality = 0.95: H GLU 99 + HB3 PRO 98 OK 95 95 100 100 3.5-4.2 3.9=100 H GLU 99 - HB VAL 104 far 0 65 0 - 8.6-10.8 Violated in 0 structures by 0.00 A. Peak 3442 from c13no.peaks (7.37, 1.99, 32.61 ppm; 4.88 A): 1 out of 4 assignments used, quality = 0.65: H ARG 103 + HB VAL 104 OK 65 65 100 100 4.6-5.6 486/4.0=80, 3572/3.0=61...(9) H ILE 100 - HB3 PRO 98 far 10 99 10 - 5.6-6.3 H ILE 100 - HB VAL 104 far 0 71 0 - 6.6-9.1 H ARG 103 - HB3 PRO 98 far 0 95 0 - 6.8-8.1 Violated in 20 structures by 0.58 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 - 8.9-9.7 Violated in 20 structures by 4.22 A. Peak 3444 from c13no.peaks (9.56, 3.90, 50.93 ppm; 5.36 A): 1 out of 1 assignment used, quality = 0.93: H GLU 99 + HD2 PRO 98 OK 93 95 100 99 2.7-4.0 1190/2.5=88, 3445/1.8=78...(5) Violated in 0 structures by 0.00 A. Peak 3445 from c13no.peaks (9.56, 3.83, 50.93 ppm; 5.50 A): 1 out of 2 assignments used, quality = 0.94: H GLU 99 + HD3 PRO 98 OK 94 95 100 100 2.7-3.9 1190/2.5=90, 3444/1.8=85...(7) H GLU 99 - HD2 PRO 126 far 0 86 0 - 9.5-18.1 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 2.3-2.7 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 2.4-2.7 2.5=100 Violated in 0 structures by 0.00 A. Peak 3448 from c13no.peaks (1.44, 4.16, 66.36 ppm; 4.83 A): 1 out of 1 assignment used, quality = 0.95: QB ALA 102 + HA PRO 98 OK 95 100 100 95 2.5-4.0 1793/469=70, 2.9/3437=68...(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 5 assignments used, quality = 0.00: HB3 LEU 96 - HA PRO 98 far 0 100 0 - 5.8-7.6 QG2 ILE 100 - HA PRO 98 far 0 76 0 - 6.4-7.3 QD1 LEU 93 - HA PRO 98 far 0 96 0 - 6.5-10.4 QD1 LEU 118 - HA PRO 98 far 0 98 0 - 9.1-10.9 QD2 LEU 118 - HA PRO 98 far 0 99 0 - 9.5-13.0 Violated in 20 structures by 1.18 A. Peak 3450 from c13no.peaks (7.37, 2.34, 36.69 ppm; 4.20 A): 1 out of 3 assignments used, quality = 0.94: H ILE 100 + QG GLU 99 OK 94 95 100 100 1.8-2.8 243=88, 3453/2.1=76...(10) H ARG 103 - QG GLU 99 far 2 87 3 - 4.9-6.7 H GLU 67 - HG3 GLU 60 far 0 81 0 - 9.4-11.8 Violated in 0 structures by 0.00 A. Peak 3451 from c13no.peaks (9.55, 2.34, 36.69 ppm; 4.51 A): 1 out of 1 assignment used, quality = 0.99: H GLU 99 + QG GLU 99 OK 99 99 100 100 1.7-3.7 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 2.2-3.0 3.3=100 Violated in 0 structures by 0.00 A. Peak 3453 from c13no.peaks (7.36, 2.04, 28.97 ppm; 3.83 A): 1 out of 3 assignments used, quality = 1.00: H ILE 100 + QB GLU 99 OK 100 100 100 100 2.5-3.2 4.0=85, 243/2.1=76...(8) H ARG 103 - QB GLU 99 far 0 99 0 - 5.5-6.9 H GLU 67 - HB2 GLU 113 far 0 38 0 - 8.3-12.9 Violated in 0 structures by 0.00 A. Peak 3454 from c13no.peaks (2.05, 2.34, 36.69 ppm; 2.42 A): 1 out of 9 assignments used, quality = 1.00: QB GLU 99 + QG GLU 99 OK 100 100 100 100 2.0-2.1 2.1=100 HB3 PRO 97 - QG GLU 99 lone 2 95 28 9 3.2-6.0 1191/4.3=6, ~1117=2 HB2 GLU 125 - QG GLU 99 far 0 97 0 - 3.9-12.8 QG PRO 126 - QG GLU 99 far 0 83 0 - 4.7-14.4 HB2 GLN 101 - QG GLU 99 far 0 98 0 - 4.8-6.8 HG3 GLN 101 - QG GLU 99 far 0 100 0 - 5.1-8.7 HB3 PRO 58 - HG3 GLU 60 far 0 53 0 - 6.7-9.5 HB3 PRO 58 - QG GLU 99 far 0 65 0 - 8.5-11.3 HG LEU 68 - HG3 GLU 60 far 0 87 0 - 9.6-14.5 Violated in 0 structures by 0.00 A. Peak 3455 from c13no.peaks (1.97, 4.01, 63.38 ppm; 3.98 A): 1 out of 6 assignments used, quality = 0.54: HB2 ARG 103 + HA ILE 100 OK 54 60 93 98 1.8-4.9 3.0/3548=60, 3.0/3549=56...(15) HB VAL 104 - HA ILE 100 far 5 100 5 - 4.7-7.8 QB ARG 123 - HA ILE 100 far 2 99 3 - 4.8-7.9 HB3 GLN 101 - HA ILE 100 far 0 90 0 - 5.6-6.6 HB3 PRO 126 - HA ILE 100 far 0 92 0 - 6.9-17.1 HB3 PRO 98 - HA ILE 100 far 0 78 0 - 7.5-8.3 Violated in 3 structures by 0.14 A. Peak 3456 from c13no.peaks (2.04, 1.81, 38.78 ppm; 3.89 A): 1 out of 6 assignments used, quality = 0.25: HB2 GLN 101 + HB ILE 100 OK 25 90 30 94 4.3-5.4 4.0/1136=54...(9) HG3 GLN 101 - HB ILE 100 far 5 96 5 - 4.4-7.5 QB GLU 99 - HB ILE 100 far 2 100 3 - 4.6-5.6 HB3 PRO 97 - HB ILE 100 far 2 99 3 - 4.8-7.4 QB GLU 54 - HB ILE 100 far 0 76 0 - 4.9-8.9 HB2 GLU 125 - HB ILE 100 far 0 87 0 - 7.5-13.1 Violated in 20 structures by 1.13 A. Peak 3457 from c13no.peaks (2.31, 1.81, 38.78 ppm; 4.66 A): 1 out of 3 assignments used, quality = 0.73: QG GLU 99 + HB ILE 100 OK 73 73 100 100 3.7-4.9 1613/2.1=79, 3477/2.9=74...(10) QB GLN 107 - HB ILE 100 far 0 92 0 - 7.1-9.8 QG GLU 125 - HB ILE 100 far 0 97 0 - 7.8-12.3 Violated in 18 structures by 0.12 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 poor 20 99 20 - 4.3-6.7 Violated in 19 structures by 0.94 A. Peak 3459 from c13no.peaks (3.23, 1.81, 38.78 ppm; 4.34 A): 2 out of 3 assignments used, quality = 1.00: HD3 PRO 97 + HB ILE 100 OK 100 100 100 100 3.3-4.2 3378=100, 2728/3.2=74...(25) QD ARG 103 + HB ILE 100 OK 34 96 38 95 4.3-7.3 3551/3.0=43, ~3548=37...(13) QD ARG 124 - HB ILE 100 far 0 97 0 - 9.4-12.3 Violated in 0 structures by 0.00 A. Peak 3460 from c13no.peaks (3.56, 1.81, 38.78 ppm; 5.40 A): 1 out of 1 assignment used, quality = 1.00: HA GLN 101 + HB ILE 100 OK 100 100 100 100 3.7-4.2 3.0/1136=98, 3.0/3456=92...(17) Violated in 0 structures by 0.00 A. Peak 3461 from c13no.peaks (3.25, 4.01, 63.38 ppm; 4.58 A): 2 out of 2 assignments used, quality = 0.95: QD ARG 103 + HA ILE 100 OK 90 97 93 100 2.0-6.3 2.5/3548=81, 2.5/3549=77...(15) HD3 PRO 97 + HA ILE 100 OK 52 87 60 100 5.3-6.5 3378/3.0=61...(14) Violated in 1 structures by 0.03 A. Peak 3462 from c13no.peaks (0.51, 4.01, 63.38 ppm; 5.37 A): 0 out of 1 assignment used, quality = 0.00: QD1 LEU 62 - HA ILE 100 far 0 65 0 - 8.9-12.0 Violated in 20 structures by 4.57 A. Peak 3463 from c13no.peaks (0.54, 1.81, 38.78 ppm; 4.44 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + HB ILE 100 OK 100 100 100 100 1.9-3.6 1609/2.1=98, 2.1/3464=71...(22) Violated in 0 structures by 0.00 A. Peak 3464 from c13no.peaks (-0.08, 1.81, 38.78 ppm; 4.57 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 96 + HB ILE 100 OK 100 100 100 100 1.9-3.1 3465/2.1=97, 3472/3.2=80...(22) Violated in 0 structures by 0.00 A. Peak 3465 from c13no.peaks (-0.08, 0.90, 19.22 ppm; 3.23 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 96 + QG2 ILE 100 OK 100 100 100 100 1.7-3.6 2.1/1609=72, 1743=48...(21) Violated in 14 structures by 0.11 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): 3 out of 4 assignments used, quality = 1.00: QG2 ILE 100 + HG12 ILE 100 OK 99 100 100 99 2.2-3.2 3.2=70, 1617/3.9=28...(22) 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 22 87 30 83 2.4-6.8 3.1/3468=21, 3.1/3469=18...(17) QD2 LEU 118 - HG12 ILE 100 far 0 95 0 - 5.8-10.1 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 2.9-4.4 1609/3.2=89...(22) Violated in 1 structures by 0.01 A. Peak 3469 from c13no.peaks (-0.08, 1.58, 28.28 ppm; 4.98 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 96 + HG12 ILE 100 OK 100 100 100 100 1.8-3.5 3472/2.1=99, 3465/3.2=91...(24) Violated in 0 structures by 0.00 A. Peak 3470 from c13no.peaks (0.54, 1.17, 28.28 ppm; 5.19 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + HG13 ILE 100 OK 100 100 100 100 2.5-4.4 1609/3.2=96, 3468/1.8=92...(18) Violated in 0 structures by 0.00 A. Peak 3471 from c13no.peaks (-0.08, 1.17, 28.28 ppm; 5.34 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 96 + HG13 ILE 100 OK 100 100 100 100 1.7-4.0 3472/2.1=100...(19) 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 1 assignment used, quality = 1.00: QD2 LEU 96 + QD1 ILE 100 OK 100 100 100 100 1.6-3.6 3465/3.0=56...(25) Violated in 8 structures by 0.08 A. Peak 3473 from c13no.peaks (1.58, 1.17, 28.28 ppm; 2.71 A): 1 out of 2 assignments used, quality = 1.00: HG12 ILE 100 + HG13 ILE 100 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 122 - HG13 ILE 100 far 2 96 3 - 2.4-7.0 Violated in 0 structures by 0.00 A. Peak 3474 from c13no.peaks (2.06, 1.17, 28.28 ppm; 3.89 A): 3 out of 7 assignments used, quality = 0.82: HB2 GLN 101 + HG13 ILE 100 OK 55 100 58 95 3.5-7.0 3456/2.9=49, 3532/233=49...(8) QB GLU 99 + HG13 ILE 100 OK 44 97 45 100 4.0-5.6 2725/2.1=80, 2.1/3475=56...(11) HB3 PRO 97 + HG13 ILE 100 OK 28 81 35 100 4.4-6.5 1.8/3395=52, ~3396=44...(21) HG3 GLN 101 - HG13 ILE 100 far 5 100 5 - 4.1-8.2 HB3 PRO 58 - HG13 ILE 100 far 0 85 0 - 5.3-8.7 HB2 GLU 125 - HG13 ILE 100 far 0 100 0 - 6.7-13.3 QG PRO 126 - HG13 ILE 100 far 0 96 0 - 9.8-15.4 Violated in 13 structures by 0.21 A. Peak 3475 from c13no.peaks (2.32, 1.17, 28.28 ppm; 4.50 A): 1 out of 3 assignments used, quality = 0.89: QG GLU 99 + HG13 ILE 100 OK 89 89 100 100 2.3-4.6 3477/1.8=87, 1613/3.2=68...(10) QG GLU 125 - HG13 ILE 100 far 0 89 0 - 6.9-12.7 QB GLN 107 - HG13 ILE 100 far 0 78 0 - 8.4-11.4 Violated in 2 structures by 0.01 A. Peak 3476 from c13no.peaks (2.06, 1.58, 28.28 ppm; 3.63 A): 3 out of 7 assignments used, quality = 0.84: HB2 GLN 101 + HG12 ILE 100 OK 54 99 60 91 3.2-6.5 1134/3493=40...(9) QB GLU 99 + HG12 ILE 100 OK 53 89 60 99 3.5-5.1 2725/2.1=77, 2.1/2230=67...(10) HB3 PRO 97 + HG12 ILE 100 OK 27 63 43 100 4.3-5.3 2.3/3386=56, 3.0/3375=44...(21) HG3 GLN 101 - HG12 ILE 100 far 2 97 3 - 4.0-8.1 HB3 PRO 58 - HG12 ILE 100 far 0 96 0 - 5.8-9.4 HB2 GLU 125 - HG12 ILE 100 far 0 100 0 - 7.5-13.9 QG PRO 126 - HG12 ILE 100 far 0 100 0 - 9.6-16.0 Violated in 8 structures by 0.24 A. Peak 3477 from c13no.peaks (2.32, 1.58, 28.28 ppm; 4.09 A): 1 out of 4 assignments used, quality = 0.88: QG GLU 99 + HG12 ILE 100 OK 88 89 100 100 2.0-3.8 3475/1.8=65, 1613/3.2=58...(11) QG GLU 125 - HG12 ILE 100 far 0 89 0 - 7.6-13.4 QB GLN 107 - HG12 ILE 100 far 0 78 0 - 8.8-11.3 HB2 PRO 126 - HG12 ILE 100 far 0 98 0 - 9.8-18.7 Violated in 0 structures by 0.00 A. Peak 3478 from c13no.peaks (3.23, 1.17, 28.28 ppm; 4.91 A): 1 out of 3 assignments used, quality = 0.97: HD3 PRO 97 + HG13 ILE 100 OK 97 100 98 100 1.8-5.5 2728/2.1=97, 3378/2.9=79...(24) QD ARG 103 - HG13 ILE 100 far 17 96 18 - 3.6-9.1 QD ARG 124 - HG13 ILE 100 far 0 97 0 - 8.6-12.5 Violated in 1 structures by 0.03 A. Peak 3480 from c13no.peaks (3.79, 1.17, 28.28 ppm; 4.46 A): 0 out of 4 assignments used, quality = 0.00: HA VAL 104 - HG13 ILE 100 far 0 97 0 - 7.1-9.7 HD3 PRO 58 - HG13 ILE 100 far 0 63 0 - 7.4-10.3 HA3 GLY 94 - HG13 ILE 100 far 0 100 0 - 8.5-11.8 HA2 GLY 94 - HG13 ILE 100 far 0 57 0 - 9.0-12.9 Violated in 20 structures by 2.69 A. Peak 3481 from c13no.peaks (3.81, 1.58, 28.28 ppm; 4.57 A): 1 out of 8 assignments used, quality = 0.98: HD2 PRO 97 + HG12 ILE 100 OK 98 98 100 100 3.4-4.0 3375=98, 2.3/3386=83...(25) HD3 PRO 98 - HG12 ILE 100 poor 10 68 58 26 5.0-7.4 245/237=14, 3.8/3476=14 HA GLU 54 - HG12 ILE 100 far 4 78 5 - 4.0-7.5 HD3 PRO 58 - HG12 ILE 100 far 0 99 0 - 7.4-10.0 HA VAL 104 - HG12 ILE 100 far 0 96 0 - 7.6-9.7 QA GLY 128 - HG12 ILE 100 far 0 60 0 - 8.7-18.9 HA3 GLY 94 - HG12 ILE 100 far 0 81 0 - 9.0-11.5 HD2 PRO 126 - HG12 ILE 100 far 0 95 0 - 10.0-16.2 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 2.8-4.2 3.9=100 Violated in 7 structures by 0.10 A. Peak 3483 from c13no.peaks (3.81, 1.81, 38.78 ppm; 4.62 A): 1 out of 7 assignments used, quality = 0.61: HD2 PRO 97 + HB ILE 100 OK 61 98 63 100 1.9-5.9 1.8/3378=87, 3375/2.9=69...(23) HA VAL 104 - HB ILE 100 far 2 96 3 - 5.2-7.8 HA GLU 54 - HB ILE 100 far 0 78 0 - 5.9-8.9 HD3 PRO 98 - HB ILE 100 far 0 68 0 - 6.9-8.3 HD3 PRO 58 - HB ILE 100 far 0 99 0 - 7.5-9.6 HA3 GLY 94 - HB ILE 100 far 0 81 0 - 7.9-11.3 QA GLY 128 - HB ILE 100 far 0 60 0 - 8.6-18.4 Violated in 19 structures by 0.85 A. Peak 3484 from c13no.peaks (4.31, 0.88, 12.75 ppm; 4.58 A): 1 out of 4 assignments used, quality = 0.87: HA ARG 123 + QD1 ILE 100 OK 87 89 100 98 1.9-4.7 4.2/2729=60, 4021=55...(12) HA LEU 122 - QD1 ILE 100 poor 15 100 25 61 4.9-6.7 ~1675=32, 3.6/1302=20...(6) HB THR 56 - QD1 ILE 100 far 0 85 0 - 7.4-10.5 HA ALA 61 - QD1 ILE 100 far 0 99 0 - 8.0-11.3 Violated in 1 structures by 0.02 A. Peak 3485 from c13no.peaks (6.54, 0.88, 12.75 ppm; 3.98 A): 1 out of 1 assignment used, quality = 1.00: QE TYR 52 + QD1 ILE 100 OK 100 100 100 100 2.3-4.7 234/2.1=65, 2.2/3486=63...(12) Violated in 11 structures by 0.21 A. Peak 3486 from c13no.peaks (6.83, 0.88, 12.75 ppm; 4.27 A): 1 out of 1 assignment used, quality = 0.49: QD TYR 52 + QD1 ILE 100 OK 49 98 50 100 3.3-5.9 2.2/3485=78, 252/3472=68...(8) Violated in 18 structures by 0.92 A. Peak 3487 from c13no.peaks (6.92, 0.88, 12.75 ppm; 4.92 A): 0 out of 4 assignments used, quality = 0.00: QD PHE 92 - QD1 ILE 100 far 2 100 3 - 5.4-8.2 H LEU 96 - QD1 ILE 100 far 2 95 3 - 5.5-7.3 HE22 GLN 107 - QD1 ILE 100 far 0 78 0 - 6.5-12.2 HE22 GLN 59 - QD1 ILE 100 far 0 99 0 - 8.1-10.8 Violated in 20 structures by 1.21 A. Peak 3488 from c13no.peaks (7.37, 0.88, 12.75 ppm; 3.93 A): 1 out of 2 assignments used, quality = 1.00: H ILE 100 + QD1 ILE 100 OK 100 100 100 100 1.8-3.3 233/2.1=80, 3492/2.1=72...(21) H ARG 103 - QD1 ILE 100 far 0 98 0 - 5.3-6.3 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 4 assignments used, quality = 0.99: H GLN 101 + QD1 ILE 100 OK 99 99 100 100 3.6-4.0 1136/3.2=80, 454/3488=72...(11) H GLY 127 - QD1 ILE 100 far 0 100 0 - 6.4-13.1 H GLN 59 - QD1 ILE 100 far 0 100 0 - 7.0-9.4 H ALA 116 - QD1 ILE 100 far 0 89 0 - 7.9-10.2 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 1.4-3.6 233=95, 3492/1.8=78...(18) H ARG 103 - HG13 ILE 100 far 0 89 0 - 5.2-6.6 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 4 assignments used, quality = 1.00: H GLN 101 + HG13 ILE 100 OK 100 100 100 100 2.1-4.7 1136/2.9=92, 454/233=87...(11) H ALA 116 - HG13 ILE 100 far 0 97 0 - 8.6-11.6 H GLN 59 - HG13 ILE 100 far 0 99 0 - 8.9-11.7 H GLY 127 - HG13 ILE 100 far 0 99 0 - 9.6-17.3 Violated in 1 structures by 0.01 A. Peak 3492 from c13no.peaks (7.37, 1.58, 28.28 ppm; 3.75 A): 1 out of 2 assignments used, quality = 0.96: H ILE 100 + HG12 ILE 100 OK 96 96 100 100 1.5-3.3 237=79, 233/1.8=77...(20) H ARG 103 - HG12 ILE 100 far 0 89 0 - 5.2-6.7 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 4 assignments used, quality = 0.93: H GLN 101 + HG12 ILE 100 OK 93 93 100 100 1.8-4.2 1136/2.9=79, 231/3492=73...(14) H GLY 127 - HG12 ILE 100 far 0 81 0 - 9.1-17.6 H GLN 59 - HG12 ILE 100 far 0 81 0 - 9.1-11.6 H ALA 116 - HG12 ILE 100 far 0 100 0 - 9.6-11.7 Violated in 0 structures by 0.00 A. Peak 3494 from c13no.peaks (8.51, 1.81, 38.78 ppm; 3.84 A): 1 out of 4 assignments used, quality = 0.99: H GLN 101 + HB ILE 100 OK 99 99 100 100 2.4-3.4 1136=99, 1677/2.1=67...(13) H ALA 116 - HB ILE 100 far 0 100 0 - 8.7-10.2 H GLY 127 - HB ILE 100 far 0 93 0 - 9.1-16.9 H GLN 59 - HB ILE 100 far 0 93 0 - 9.2-10.9 Violated in 0 structures by 0.00 A. Peak 3495 from c13no.peaks (7.37, 1.81, 38.78 ppm; 3.65 A): 1 out of 2 assignments used, quality = 1.00: H ILE 100 + HB ILE 100 OK 100 100 100 100 2.4-3.6 3.9=80, 454/1136=63...(21) H ARG 103 - HB ILE 100 far 0 98 0 - 4.6-5.2 Violated in 0 structures by 0.00 A. Peak 3496 from c13no.peaks (7.37, 4.01, 63.38 ppm; 3.75 A): 2 out of 2 assignments used, quality = 1.00: H ILE 100 + HA ILE 100 OK 100 100 100 100 2.9-2.9 3.0=100 H ARG 103 + HA ILE 100 OK 95 98 100 97 2.9-3.8 238=45, 3.8/3455=44...(11) 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 = 0.70: H ALA 102 + HA ILE 100 OK 70 81 100 87 3.8-4.7 4.7/474=68, 230/3496=40...(4) H GLY 106 - HA ILE 100 far 0 99 0 - 6.8-8.7 Violated in 0 structures by 0.00 A. Peak 3498 from c13no.peaks (8.51, 4.01, 63.38 ppm; 4.46 A): 1 out of 2 assignments used, quality = 0.99: H GLN 101 + HA ILE 100 OK 99 99 100 100 3.5-3.6 3.6=100 H GLY 127 - HA ILE 100 far 0 93 0 - 6.4-15.8 Violated in 0 structures by 0.00 A. Peak 3499 from c13no.peaks (8.92, 3.84, 44.13 ppm; 5.33 A): 0 out of 0 assignments used, quality = 0.00: Peak 3500 from c13no.peaks (0.54, 3.56, 60.67 ppm; 3.79 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + HA GLN 101 OK 100 100 100 100 1.6-2.4 3331=100, 3591/3501=60...(34) 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 = 0.94: QQG VAL 104 + HA GLN 101 OK 94 95 100 99 1.8-2.7 3591/3331=44...(17) QG2 ILE 100 - HA GLN 101 far 5 92 5 - 3.2-5.4 QD1 LEU 122 - HA GLN 101 far 0 90 0 - 4.5-6.4 QD1 ILE 100 - HA GLN 101 far 0 100 0 - 4.5-5.9 QD2 LEU 122 - HA GLN 101 far 0 89 0 - 6.2-8.6 QG1 VAL 88 - HA GLN 101 far 0 78 0 - 9.5-11.2 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 2.4-4.3 2.1/3331=99, 1752=96...(27) 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 1.8-3.7 3324=81, 4092/1.8=64...(27) QD1 LEU 96 - QG GLN 105 far 3 61 5 - 3.9-5.9 Violated in 0 structures by 0.00 A. Peak 3504 from c13no.peaks (0.88, 2.38, 34.43 ppm; 3.30 A): 2 out of 12 assignments used, quality = 0.78: QQG VAL 104 + QG GLN 105 OK 56 62 100 90 2.1-4.1 3600/2.1=50...(7) QQG VAL 104 + HG2 GLN 101 OK 50 94 55 95 2.7-4.5 3596=52, 3501/656=42...(11) QG2 ILE 100 - HG2 GLN 101 far 0 92 0 - 4.6-7.3 QD1 ILE 100 - HG2 GLN 101 far 0 100 0 - 5.4-7.4 QD1 LEU 122 - QG GLN 105 far 0 58 0 - 5.8-8.1 QD1 LEU 122 - HG2 GLN 101 far 0 90 0 - 6.0-8.8 QG2 ILE 100 - QG GLN 105 far 0 60 0 - 6.7-8.4 QD1 ILE 100 - QG GLN 105 far 0 70 0 - 7.6-9.3 QD2 LEU 122 - QG GLN 105 far 0 57 0 - 7.6-10.1 QD2 LEU 122 - HG2 GLN 101 far 0 89 0 - 7.8-11.0 QG1 VAL 88 - HG2 GLN 101 far 0 78 0 - 9.2-11.4 QG1 VAL 88 - QG GLN 105 far 0 48 0 - 9.3-12.1 Violated in 11 structures by 0.10 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 4.0-5.3 2.1/3503=98, 3.1/4096=91...(21) QD2 LEU 96 - QG GLN 105 far 2 70 3 - 6.1-7.9 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 2 assignments used, quality = 1.00: QD1 LEU 96 + HB2 GLN 101 OK 100 100 100 100 2.1-3.9 3331/3.0=80, 3513/1.8=76...(35) QD1 LEU 96 - HB2 GLU 125 far 0 84 0 - 9.6-13.3 Violated in 3 structures by 0.03 A. Peak 3507 from c13no.peaks (-0.06, 2.06, 29.70 ppm; 5.50 A): 1 out of 2 assignments used, quality = 0.88: QD2 LEU 96 + HB2 GLN 101 OK 88 90 98 100 2.7-4.4 2.1/3506=94, 4064/1.8=83...(35) QD2 LEU 96 - HB2 GLU 125 far 0 71 0 - 7.4-12.8 Violated in 4 structures by 0.06 A. Peak 3508 from c13no.peaks (1.95, 3.56, 60.67 ppm; 3.23 A): 1 out of 7 assignments used, quality = 1.00: * HB3 GLN 101 + HA GLN 101 OK 100 100 100 100 2.3-3.0 3.0=100 HB VAL 104 - HA GLN 101 far 2 92 3 - 3.2-5.1 HB2 LEU 93 - HA GLN 101 far 2 83 3 - 4.0-5.7 HG LEU 122 - HA GLN 101 far 0 90 0 - 6.1-9.6 HG LEU 118 - HA GLN 101 far 0 90 0 - 6.6-8.7 QB ARG 123 - HA GLN 101 far 0 76 0 - 7.9-10.8 HB3 GLU 125 - HA GLN 101 far 0 92 0 - 9.8-15.1 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 3 assignments used, quality = 0.99: HB2 LEU 96 + HA GLN 101 OK 99 99 100 100 2.1-4.2 3.1/3331=62, 3339=54...(30) QB ALA 117 - HA GLN 101 far 0 90 0 - 9.1-10.9 QG ARG 108 - HA GLN 101 far 0 97 0 - 9.3-12.1 Violated in 1 structures by 0.03 A. Peak 3510 from c13no.peaks (1.95, 1.95, 29.70 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLN 101 + HB3 GLN 101 OK 100 100 - 100 HB3 GLU 125 + HB3 GLU 125 OK 61 61 - 100 Peak 3511 from c13no.peaks (2.37, 1.95, 29.70 ppm; 2.96 A): 1 out of 5 assignments used, quality = 1.00: * HG2 GLN 101 + HB3 GLN 101 OK 100 100 100 100 2.6-3.0 3.0=96, 437/1.8=69...(16) QG GLN 105 - HB3 GLN 101 far 6 60 10 - 2.8-6.1 HB2 PRO 98 - HB3 GLN 101 far 0 63 0 - 4.5-6.3 HB2 PRO 98 - HB3 GLU 125 far 0 38 0 - 8.0-18.4 HB2 PRO 58 - HB3 GLN 101 far 0 78 0 - 10.0-13.3 Violated in 9 structures by 0.01 A. Peak 3512 from c13no.peaks (0.90, 1.95, 29.70 ppm; 3.58 A): 2 out of 13 assignments used, quality = 0.76: HB3 LEU 96 + HB3 GLN 101 OK 57 76 75 100 1.8-5.5 3.1/3513=36, 3517/1.8=35...(29) QQG VAL 104 + HB3 GLN 101 OK 45 71 65 98 2.7-4.7 3501/3.0=53...(14) QD2 LEU 122 - HB3 GLU 125 poor 19 36 53 - 2.9-6.2 QD1 ILE 100 - HB3 GLU 125 far 1 58 3 - 3.8-8.8 QG2 ILE 100 - HB3 GLU 125 far 0 72 0 - 4.7-8.7 QD1 ILE 100 - HB3 GLN 101 far 0 89 0 - 5.2-6.8 QG2 ILE 100 - HB3 GLN 101 far 0 100 0 - 5.2-6.6 QD1 LEU 122 - HB3 GLU 125 far 0 38 0 - 5.2-7.4 QD1 LEU 122 - HB3 GLN 101 far 0 63 0 - 5.8-7.9 QD2 LEU 122 - HB3 GLN 101 far 0 60 0 - 7.2-9.6 QD2 LEU 118 - HB3 GLN 101 far 0 87 0 - 7.5-11.2 QQG VAL 104 - HB3 GLU 125 far 0 44 0 - 8.3-11.2 QD2 LEU 118 - HB3 GLU 125 far 0 57 0 - 8.3-12.1 Violated in 16 structures by 0.15 A. Peak 3513 from c13no.peaks (0.55, 1.95, 29.70 ppm; 4.69 A): 1 out of 2 assignments used, quality = 0.99: QD1 LEU 96 + HB3 GLN 101 OK 99 99 100 100 1.9-4.8 3331/3.0=81, 4062/1.8=81...(30) QD1 LEU 96 - HB3 GLU 125 far 0 70 0 - 9.2-12.0 Violated in 8 structures by 0.04 A. Peak 3515 from c13no.peaks (-0.05, 1.95, 29.70 ppm; 5.50 A): 1 out of 2 assignments used, quality = 0.83: QD2 LEU 96 + HB3 GLN 101 OK 83 85 98 100 3.6-5.7 2.1/3513=93, 4060/1.8=84...(28) QD2 LEU 96 - HB3 GLU 125 far 0 55 0 - 7.0-11.4 Violated in 10 structures by 0.21 A. Peak 3516 from c13no.peaks (3.57, 1.95, 29.70 ppm; 3.85 A): 1 out of 2 assignments used, quality = 0.99: HA GLN 101 + HB3 GLN 101 OK 99 99 100 100 2.3-3.0 3.0=100 HA GLN 101 - HB3 GLU 125 far 0 71 0 - 9.8-15.1 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 13 assignments used, quality = 0.90: HB3 LEU 96 + HB2 GLN 101 OK 70 76 93 100 2.0-3.9 3512/1.8=44, 3.1/3506=42...(32) QQG VAL 104 + HB2 GLN 101 OK 65 71 93 99 3.7-4.8 3501/3.0=58, 3596/437=39...(15) QD2 LEU 122 - HB2 GLU 125 poor 18 44 40 - 2.0-7.2 QG2 ILE 100 - HB2 GLN 101 far 2 100 3 - 4.5-6.1 QD1 ILE 100 - HB2 GLN 101 far 2 89 3 - 4.2-5.5 QD1 ILE 100 - HB2 GLU 125 far 2 69 3 - 4.2-10.1 QD1 LEU 122 - HB2 GLU 125 far 0 46 0 - 4.7-8.5 QG2 ILE 100 - HB2 GLU 125 far 0 84 0 - 4.7-10.0 QD1 LEU 122 - HB2 GLN 101 far 0 63 0 - 5.7-7.9 QD2 LEU 122 - HB2 GLN 101 far 0 60 0 - 7.0-9.7 QD2 LEU 118 - HB2 GLN 101 far 0 87 0 - 7.7-10.9 QQG VAL 104 - HB2 GLU 125 far 0 53 0 - 7.9-12.4 QD2 LEU 118 - HB2 GLU 125 far 0 67 0 - 8.9-13.1 Violated in 5 structures by 0.08 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 lone 11 100 58 20 4.1-6.5 1117/1.8=10, 1117/3.0=10 HA PRO 97 - QG GLN 105 far 0 71 0 - 7.5-10.4 Violated in 20 structures by 0.98 A. Peak 3521 from c13no.peaks (6.92, 3.56, 60.67 ppm; 5.39 A): 2 out of 3 assignments used, quality = 0.96: H LEU 96 + HA GLN 101 OK 94 97 98 100 4.3-6.1 462=96, 1188/3331=82...(13) QD PHE 92 + HA GLN 101 OK 24 99 25 96 4.4-7.2 148/3331=83, 153/1752=58...(5) HE22 GLN 107 - HA GLN 101 far 0 73 0 - 6.8-10.5 Violated in 0 structures by 0.00 A. Peak 3522 from c13no.peaks (7.36, 3.56, 60.67 ppm; 4.40 A): 2 out of 2 assignments used, quality = 1.00: H ARG 103 + HA GLN 101 OK 100 100 100 100 3.5-4.4 244=97, 230/3.6=75...(9) H ILE 100 + HA GLN 101 OK 99 99 100 100 4.8-5.1 231/3.0=88, 3532/3.0=66...(9) Violated in 0 structures by 0.00 A. Peak 3523 from c13no.peaks (7.62, 3.56, 60.67 ppm; 5.08 A): 1 out of 3 assignments used, quality = 1.00: HE21 GLN 101 + HA GLN 101 OK 100 100 100 100 1.9-4.5 475=100, 1194/656=87...(16) H ALA 95 - HA GLN 101 far 0 97 0 - 6.1-7.9 H LEU 122 - HA GLN 101 far 0 81 0 - 7.9-10.3 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 2 assignments used, quality = 0.99: H GLN 101 + HA GLN 101 OK 99 99 100 100 2.7-2.8 3.0=100 H ALA 116 - HA GLN 101 far 0 100 0 - 8.6-10.8 Violated in 0 structures by 0.00 A. Peak 3525 from c13no.peaks (8.08, 3.56, 60.67 ppm; 4.49 A): 1 out of 2 assignments used, quality = 1.00: H ALA 102 + HA GLN 101 OK 100 100 100 100 3.5-3.6 3.6=100 H GLY 106 - HA GLN 101 far 0 96 0 - 5.5-7.0 Violated in 0 structures by 0.00 A. Peak 3526 from c13no.peaks (7.98, 3.56, 60.67 ppm; 4.19 A): 1 out of 3 assignments used, quality = 0.90: H VAL 104 + HA GLN 101 OK 90 90 100 100 3.3-4.2 738=82, 2.8/3501=78...(10) H GLY 121 - HA GLN 101 far 0 90 0 - 8.8-11.0 H ARG 124 - HA GLN 101 far 0 83 0 - 10.0-13.0 Violated in 1 structures by 0.01 A. Peak 3529 from c13no.peaks (7.36, 1.95, 29.70 ppm; 4.59 A): 2 out of 4 assignments used, quality = 0.99: H ARG 103 + HB3 GLN 101 OK 95 99 98 98 4.4-5.3 230/1214=77, 244/3.0=77...(5) H ILE 100 + HB3 GLN 101 OK 82 100 83 99 4.4-5.7 3532/1.8=90, 231/3531=80...(7) H ILE 100 - HB3 GLU 125 far 2 72 3 - 5.3-12.5 H ARG 103 - HB3 GLU 125 far 0 70 0 - 7.7-13.1 Violated in 4 structures by 0.03 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 2.1-3.6 1214=97, 3533/1.8=79...(11) H GLY 106 - HB3 GLN 101 far 0 83 0 - 6.0-8.0 H ALA 102 - HB3 GLU 125 far 0 71 0 - 8.2-14.9 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 2.6-3.5 1134/1.8=85, 4.0=83...(16) H GLY 127 - HB3 GLU 125 far 9 51 18 - 3.9-8.0 H GLN 101 - HB3 GLU 125 far 0 63 0 - 7.3-14.0 H ALA 116 - HB3 GLN 101 far 0 100 0 - 9.9-13.6 Violated in 0 structures by 0.00 A. Peak 3532 from c13no.peaks (7.36, 2.06, 29.70 ppm; 4.07 A): 1 out of 4 assignments used, quality = 0.98: H ILE 100 + HB2 GLN 101 OK 98 100 100 98 4.0-4.5 454/1134=78...(11) H ARG 103 - HB2 GLN 101 far 12 99 13 - 4.7-5.6 H ILE 100 - HB2 GLU 125 far 0 84 0 - 5.8-13.7 H ARG 103 - HB2 GLU 125 far 0 82 0 - 7.1-14.3 Violated in 18 structures by 0.23 A. Peak 3533 from c13no.peaks (8.09, 2.06, 29.70 ppm; 4.04 A): 1 out of 3 assignments used, quality = 0.95: H ALA 102 + HB2 GLN 101 OK 95 96 100 100 2.4-3.9 1214/1.8=86, 4.4=75...(10) H GLY 106 - HB2 GLN 101 far 0 65 0 - 7.0-9.0 H ALA 102 - HB2 GLU 125 far 0 77 0 - 8.6-16.2 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 6 83 8 - 4.2-9.4 H VAL 104 - HB2 GLN 101 far 0 81 0 - 5.7-6.3 H GLY 121 - HB2 GLU 125 far 0 62 0 - 5.9-11.5 H VAL 104 - HB2 GLU 125 far 0 62 0 - 7.9-14.3 Violated in 20 structures by 1.40 A. Peak 3535 from c13no.peaks (8.52, 2.06, 29.70 ppm; 3.55 A): 1 out of 3 assignments used, quality = 0.78: H GLN 101 + HB2 GLN 101 OK 78 78 100 100 2.2-2.5 1134=78, 1135/1.8=66...(21) H GLY 127 - HB2 GLU 125 poor 12 44 28 - 2.2-6.8 H GLN 101 - HB2 GLU 125 far 0 59 0 - 8.0-15.1 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 4 assignments used, quality = 1.00: H ARG 103 + HA ARG 103 OK 100 100 100 100 2.8-2.9 3.0=100 H ILE 100 - HA ARG 103 far 0 100 0 - 6.9-8.1 QE PHE 47 - HA LEU 86 far 0 63 0 - 7.3-8.2 HZ2 TRP 72 - HA LEU 86 far 0 67 0 - 7.9-9.7 Violated in 0 structures by 0.00 A. Peak 3537 from c13no.peaks (7.97, 4.18, 58.27 ppm; 4.17 A): 1 out of 4 assignments used, quality = 0.99: H VAL 104 + HA ARG 103 OK 99 99 100 100 3.5-3.6 3.6=100 H GLY 121 - HA ARG 103 far 0 99 0 - 8.1-10.7 H ARG 124 - HA ARG 103 far 0 63 0 - 8.7-12.5 H ALA 115 - HA LEU 86 far 0 38 0 - 9.7-12.2 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 8 assignments used, quality = 1.00: HA ARG 103 + HB3 ARG 103 OK 100 100 100 100 2.3-3.0 3.0=100 HA LEU 118 - HB3 ARG 103 far 2 97 3 - 3.8-7.1 HA PRO 98 - HB3 ARG 103 far 0 81 0 - 6.9-9.6 HA2 GLY 57 - HB2 ARG 124 far 0 25 0 - 7.4-13.6 HA ARG 103 - QB ARG 346 far 0 62 0 - 7.4-35.8 HA LEU 118 - HB2 ARG 124 far 0 42 0 - 8.4-12.5 HA3 GLY 39 - QB ARG 46 far 0 30 0 - 8.5-11.0 HA GLU 67 - QB ARG 46 far 0 29 0 - 9.1-11.5 Violated in 0 structures by 0.00 A. Peak 3543 from c13no.peaks (0.89, 2.00, 31.19 ppm; 3.32 A): 4 out of 6 assignments used, quality = 0.99: QD1 LEU 122 + HB2 ARG 103 OK 79 85 100 94 1.8-3.3 4007/3.4=32, 4015/1.8=25...(20) QQG VAL 104 + HB2 ARG 103 OK 66 90 85 86 3.3-4.4 2.8/3569=42, 3578/3.0=38...(8) QG2 ILE 100 + HB2 ARG 103 OK 60 96 80 78 2.6-5.1 3.2/3455=23, 1614/3.4=16...(14) QD2 LEU 122 + HB2 ARG 103 OK 56 83 78 88 1.9-5.0 4008/3.4=35, ~4007=20...(16) QD2 LEU 118 - HB2 ARG 103 far 2 65 3 - 3.5-7.4 QD1 ILE 100 - HB2 ARG 103 far 0 99 0 - 4.6-7.1 Violated in 0 structures by 0.00 A. Peak 3544 from c13no.peaks (4.18, 1.74, 27.63 ppm; 3.45 A): 1 out of 7 assignments used, quality = 1.00: HA ARG 103 + HG3 ARG 103 OK 100 100 100 100 2.0-3.7 3.9=68, 443/3.0=62...(16) HA LEU 118 - HG3 ARG 103 far 2 97 3 - 3.6-9.0 HA2 GLY 57 - HG3 ARG 123 far 0 64 0 - 4.7-8.3 HA PRO 98 - HG3 ARG 103 far 0 81 0 - 6.1-9.9 HA LEU 118 - HG3 ARG 123 far 0 94 0 - 7.7-9.7 HA ARG 103 - HG3 ARG 123 far 0 98 0 - 9.7-13.4 HA PRO 98 - HG3 ARG 123 far 0 76 0 - 9.9-13.4 Violated in 5 structures by 0.04 A. Peak 3545 from c13no.peaks (4.18, 1.83, 27.63 ppm; 3.48 A): 2 out of 7 assignments used, quality = 1.00: HA ARG 103 + HG2 ARG 103 OK 100 100 100 100 2.1-3.7 3544/1.8=73, 3.9=70...(14) HA LEU 86 + HG LEU 86 OK 62 62 100 100 2.4-3.8 827/2.1=78, 4.3=54...(15) HA LEU 118 - HG2 ARG 103 far 5 97 5 - 3.1-8.9 HA2 GLY 57 - HG2 ARG 123 far 0 62 0 - 4.5-7.4 HA PRO 98 - HG2 ARG 103 far 0 81 0 - 6.7-10.5 HA LEU 118 - HG2 ARG 123 far 0 92 0 - 7.5-8.0 HA ARG 103 - HG2 ARG 123 far 0 97 0 - 9.6-12.4 Violated in 0 structures by 0.00 A. Peak 3546 from c13no.peaks (0.89, 3.24, 43.81 ppm; 3.16 A): 3 out of 11 assignments used, quality = 0.92: QD1 LEU 122 + QD ARG 103 OK 61 65 100 94 1.8-3.6 2.1/4008=53, 4007=33...(20) QD2 LEU 122 + QD ARG 103 OK 55 63 100 88 1.7-3.4 2.1/4007=45, 4008=42...(15) QG2 ILE 100 + QD ARG 103 OK 52 100 65 80 2.5-5.9 3.2/3551=25, 1614=23...(13) QD1 ILE 100 - QD ARG 103 far 7 90 8 - 3.7-7.9 QD2 LEU 118 - QD ARG 103 far 6 85 8 - 3.5-7.9 QQG VAL 104 - QD ARG 103 far 0 73 0 - 4.6-5.4 HB3 LEU 96 - QD ARG 103 far 0 73 0 - 6.7-10.2 QG1 VAL 88 - QD ARG 46 far 0 92 0 - 8.8-13.1 QQG VAL 104 - QD ARG 346 far 0 68 0 - 9.6-04.7 QD2 LEU 86 - QD ARG 46 far 0 96 0 - 9.8-13.4 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 8 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 3 52 5 - 3.1-8.0 HD3 PRO 97 - HG2 ARG 123 far 0 86 0 - 5.7-8.6 QD ARG 103 - HG2 ARG 123 far 0 94 0 - 6.2-9.4 HD3 PRO 97 - HG2 ARG 103 far 0 92 0 - 7.0-11.5 HA LEU 73 - HG LEU 86 far 0 53 0 - 7.1-10.0 QD ARG 124 - HG2 ARG 103 far 0 57 0 - 8.6-13.7 HB2 PHE 47 - HG LEU 86 far 0 44 0 - 9.3-13.7 Violated in 0 structures by 0.00 A. Peak 3548 from c13no.peaks (4.00, 1.83, 27.63 ppm; 3.83 A): 1 out of 8 assignments used, quality = 0.83: HA ILE 100 + HG2 ARG 103 OK 83 97 88 98 2.0-6.0 3549/1.8=64, 3455/3.0=54...(17) QA GLY 121 - HG2 ARG 103 far 4 73 5 - 4.7-9.4 QA GLY 121 - HG2 ARG 123 far 2 67 3 - 4.7-6.1 HA ILE 100 - HG2 ARG 123 far 0 92 0 - 5.4-8.1 HB3 SER 79 - HG LEU 86 far 0 65 0 - 6.9-12.5 HB3 SER 111 - HG LEU 86 far 0 63 0 - 8.0-12.1 HA GLN 105 - HG2 ARG 103 far 0 65 0 - 8.3-9.6 HD2 PRO 75 - HG LEU 86 far 0 65 0 - 8.9-13.8 Violated in 10 structures by 0.34 A. Peak 3549 from c13no.peaks (4.01, 1.74, 27.63 ppm; 4.19 A): 1 out of 3 assignments used, quality = 0.92: HA ILE 100 + HG3 ARG 103 OK 92 100 93 99 2.0-5.1 3548/1.8=83, 3455/3.0=65...(15) HA ILE 100 - HG3 ARG 123 far 5 98 5 - 5.0-8.8 HA ARG 46 - HG3 ARG 403 far 0 65 0 - 8.8-55.5 Violated in 9 structures by 0.25 A. Peak 3550 from c13no.peaks (3.25, 1.74, 27.63 ppm; 3.22 A): 1 out of 6 assignments used, quality = 0.99: QD ARG 103 + HG3 ARG 103 OK 99 99 100 100 2.2-2.5 2.5=100 QD ARG 124 - HG3 ARG 123 far 1 54 3 - 2.8-8.0 HD3 PRO 97 - HG3 ARG 123 far 0 88 0 - 5.2-8.6 QD ARG 103 - HG3 ARG 123 far 0 96 0 - 5.7-9.6 HD3 PRO 97 - HG3 ARG 103 far 0 92 0 - 7.1-10.9 QD ARG 124 - HG3 ARG 103 far 0 57 0 - 9.0-13.5 Violated in 0 structures by 0.00 A. Peak 3551 from c13no.peaks (4.01, 3.24, 43.81 ppm; 3.42 A): 2 out of 3 assignments used, quality = 0.87: HA ILE 100 + QD ARG 103 OK 73 100 75 97 2.0-6.3 3548/2.5=50, 3549/2.5=44...(14) HA ARG 46 + QD ARG 46 OK 53 61 100 87 3.1-3.8 4.4=46, 2.9/661=45...(5) HA GLN 71 - QD ARG 46 far 0 55 0 - 8.2-11.4 Violated in 2 structures by 0.01 A. Peak 3552 from c13no.peaks (4.17, 3.24, 43.81 ppm; 3.74 A): 1 out of 5 assignments used, quality = 0.99: HA ARG 103 + QD ARG 103 OK 99 99 100 100 2.0-4.0 445=85, 3544/2.5=67...(15) HA LEU 118 - QD ARG 103 poor 17 87 20 - 2.4-8.2 HA GLU 99 - QD ARG 103 lone 4 76 28 18 3.6-9.0 3.6/3560=10, 2034/1614=7, 77=2 HA PRO 98 - QD ARG 103 far 0 95 0 - 6.4-9.9 HA ARG 103 - QD ARG 346 far 0 95 0 - 9.1-36.1 Violated in 6 structures by 0.07 A. Peak 3554 from c13no.peaks (0.89, 1.74, 27.63 ppm; 3.28 A): 4 out of 14 assignments used, quality = 0.96: QD1 ILE 100 + HG3 ARG 123 OK 63 86 90 81 2.1-4.8 2729/2.5=43, 4039/2.5=30...(8) QG2 ILE 100 + HG3 ARG 123 OK 61 98 83 75 1.9-5.5 4039/2.5=25, 625/1.8=24...(10) QD1 LEU 122 + HG3 ARG 103 OK 56 65 93 92 1.9-4.2 4007/2.5=29, ~4008=28...(20) QD2 LEU 122 + HG3 ARG 103 OK 36 63 68 85 1.9-4.7 4008/2.5=32, ~4007=26...(16) QG2 ILE 100 - HG3 ARG 103 far 15 100 15 - 3.5-5.6 QD2 LEU 122 - HG3 ARG 123 far 10 59 18 - 2.2-8.1 QD1 ILE 100 - HG3 ARG 103 far 2 90 3 - 4.1-7.7 QQG VAL 104 - HG3 ARG 103 far 2 73 3 - 4.1-5.8 QD1 LEU 122 - HG3 ARG 123 far 0 61 0 - 4.5-7.8 QD2 LEU 118 - HG3 ARG 103 far 0 85 0 - 5.0-9.0 HB3 LEU 96 - HG3 ARG 123 far 0 69 0 - 5.8-10.6 QQG VAL 104 - HG3 ARG 123 far 0 69 0 - 6.1-9.3 QD2 LEU 118 - HG3 ARG 123 far 0 81 0 - 6.3-10.5 HB3 LEU 96 - HG3 ARG 103 far 0 73 0 - 6.8-11.6 Violated in 0 structures by 0.00 A. Peak 3555 from c13no.peaks (0.88, 1.83, 27.63 ppm; 3.07 A): 5 out of 15 assignments used, quality = 0.99: QD1 LEU 122 + HG2 ARG 103 OK 81 96 93 92 1.8-4.0 4007/2.5=37...(18) QD2 LEU 122 + HG2 ARG 103 OK 70 95 85 87 1.9-4.5 4008/2.5=42, ~4007=22...(16) QD2 LEU 86 + HG LEU 86 OK 61 61 100 100 2.1-2.1 2.1=100 QG2 ILE 100 + HG2 ARG 123 OK 43 78 70 79 2.1-5.3 625=23, 4039/2.5=22...(11) QD1 ILE 100 + HG2 ARG 123 OK 31 97 38 85 2.0-4.7 2729/2.5=41, 4039/2.5=27...(10) QG2 ILE 100 - HG2 ARG 103 poor 16 85 25 77 2.9-6.5 3.2/3548=35, ~3549=19...(12) QD2 LEU 122 - HG2 ARG 123 far 9 89 10 - 3.0-7.3 QD1 ILE 100 - HG2 ARG 103 far 0 100 0 - 4.0-8.2 QQG VAL 104 - HG2 ARG 103 far 0 98 0 - 4.3-5.8 QD1 LEU 122 - HG2 ARG 123 far 0 90 0 - 4.6-6.8 QG1 VAL 88 - HG LEU 86 far 0 37 0 - 5.7-8.6 QQG VAL 104 - HG2 ARG 123 far 0 93 0 - 6.3-8.5 QG2 VAL 77 - HG LEU 86 far 0 64 0 - 7.2-11.6 QG1 VAL 77 - HG LEU 86 far 0 44 0 - 9.5-14.1 Violated in 0 structures by 0.00 A. Peak 3556 from c13no.peaks (0.88, 1.92, 31.19 ppm; 3.45 A): 4 out of 15 assignments used, quality = 1.00: QD1 LEU 122 + HB3 ARG 103 OK 93 96 100 97 1.8-3.3 4007/3.4=39...(22) QD2 LEU 122 + HB3 ARG 103 OK 75 95 85 93 1.9-4.5 4008/3.4=43, ~4007=22...(18) QQG VAL 104 + HB3 ARG 103 OK 72 98 83 90 3.3-4.6 3578/3.0=45, 2.8/3567=37...(9) QG2 ILE 100 + HB3 ARG 103 OK 61 85 85 84 3.1-4.5 ~3455=26, ~3548=17...(16) QD1 ILE 100 - HB3 ARG 103 far 0 100 0 - 4.7-6.6 QD2 LEU 122 - HB2 ARG 124 far 0 40 0 - 5.1-8.0 QG2 ILE 100 - HB2 ARG 124 far 0 33 0 - 5.4-9.0 QD1 ILE 100 - HB2 ARG 124 far 0 46 0 - 6.1-9.3 QD1 LEU 122 - HB2 ARG 124 far 0 40 0 - 7.0-9.3 QQG VAL 104 - QB ARG 346 far 0 58 0 - 8.8-04.8 QD1 LEU 122 - QB ARG 346 far 0 55 0 - 9.1-14.8 QQG VAL 104 - HB2 ARG 124 far 0 43 0 - 9.4-12.7 QG1 VAL 88 - QB ARG 46 far 0 35 0 - 9.5-11.1 QD2 LEU 122 - QB ARG 346 far 0 54 0 - 9.7-13.0 Violated in 0 structures by 0.00 A. Peak 3557 from c13no.peaks (1.34, 4.18, 58.27 ppm; 3.63 A): 1 out of 4 assignments used, quality = 0.69: HB3 LEU 86 + HA LEU 86 OK 69 69 100 100 2.2-2.9 2.9=100 HB3 LEU 89 - HA LEU 86 far 9 68 13 - 3.4-6.6 HB3 LEU 65 - HA LEU 86 far 0 62 0 - 9.1-11.6 Violated in 0 structures by 0.00 A. Peak 3558 from c13no.peaks (1.45, 4.18, 58.27 ppm; 3.88 A): 1 out of 3 assignments used, quality = 0.87: QB ALA 102 + HA ARG 103 OK 87 100 100 87 3.7-3.9 242/3.0=74, ~230=28...(4) HB3 LEU 118 - HA ARG 103 far 4 85 5 - 4.4-6.9 Violated in 1 structures by 0.00 A. Peak 3559 from c13no.peaks (0.89, 4.18, 58.27 ppm; 3.10 A): 2 out of 11 assignments used, quality = 0.80: QD2 LEU 86 + HA LEU 86 OK 67 69 98 100 2.0-3.9 827=99, 2.1/825=42...(14) QD1 LEU 122 + HA ARG 103 OK 39 85 63 73 3.0-4.3 4007/3552=24...(12) QD2 LEU 122 - HA ARG 103 far 14 83 18 - 3.3-6.2 QQG VAL 104 - HA ARG 103 far 0 90 0 - 4.5-4.8 QG1 VAL 88 - HA LEU 86 far 0 52 0 - 4.5-7.0 QG2 ILE 100 - HA ARG 103 far 0 96 0 - 5.2-6.6 QD2 LEU 118 - HA ARG 103 far 0 65 0 - 5.4-7.9 QD1 ILE 100 - HA ARG 103 far 0 99 0 - 6.9-8.3 QQG VAL 104 - HA LEU 86 far 0 57 0 - 8.3-10.4 QG2 VAL 77 - HA LEU 86 far 0 69 0 - 9.2-13.8 Violated in 6 structures by 0.09 A. Peak 3560 from c13no.peaks (7.37, 3.24, 43.81 ppm; 4.22 A): 2 out of 6 assignments used, quality = 0.98: H ARG 103 + QD ARG 103 OK 97 97 100 100 2.5-4.6 3562/2.5=71, 3.0/3552=68...(17) H ILE 100 + QD ARG 103 OK 30 100 33 92 4.1-8.6 3.0/3551=44, ~3548=36...(10) QE PHE 47 - QD ARG 46 far 0 97 0 - 6.0-9.5 H TRP 72 - QD ARG 46 far 0 75 0 - 6.8-10.9 H GLU 67 - QD ARG 46 far 0 75 0 - 8.3-12.7 HZ2 TRP 72 - QD ARG 46 far 0 97 0 - 8.4-12.4 Violated in 8 structures by 0.05 A. Peak 3561 from c13no.peaks (7.98, 3.24, 43.81 ppm; 4.44 A): 1 out of 6 assignments used, quality = 0.96: H VAL 104 + QD ARG 103 OK 96 97 100 100 3.9-4.7 729=79, 3569/3.4=66...(10) H ARG 124 - QD ARG 103 far 9 71 13 - 3.9-9.2 H GLY 121 - QD ARG 103 far 5 97 5 - 4.1-9.2 H GLU 41 - QD ARG 46 far 0 88 0 - 7.6-8.8 H ARG 70 - QD ARG 46 far 0 87 0 - 7.6-11.9 H LEU 73 - QD ARG 46 far 0 87 0 - 8.1-12.2 Violated in 14 structures by 0.16 A. Peak 3562 from c13no.peaks (7.38, 1.74, 27.63 ppm; 3.84 A): 1 out of 4 assignments used, quality = 0.85: H ARG 103 + HG3 ARG 103 OK 85 85 100 100 2.0-4.0 3.0/3544=65, 3564/1.8=57...(14) H ILE 100 - HG3 ARG 103 far 5 93 5 - 4.2-7.7 H ILE 100 - HG3 ARG 123 far 0 89 0 - 5.5-8.7 H ARG 103 - HG3 ARG 123 far 0 81 0 - 8.3-11.9 Violated in 5 structures by 0.05 A. Peak 3563 from c13no.peaks (7.82, 1.74, 27.63 ppm; 4.09 A): 1 out of 5 assignments used, quality = 0.93: H ARG 123 + HG3 ARG 123 OK 93 93 100 100 1.8-4.4 3565/1.8=79, 3.0/1232=73...(11) H LEU 118 - HG3 ARG 103 far 0 87 0 - 5.9-10.7 H ARG 123 - HG3 ARG 103 far 0 97 0 - 6.3-9.4 H LEU 118 - HG3 ARG 123 far 0 83 0 - 8.0-10.3 H ALA 61 - HG3 ARG 123 far 0 64 0 - 9.1-11.1 Violated in 3 structures by 0.04 A. Peak 3564 from c13no.peaks (7.38, 1.83, 27.63 ppm; 3.96 A): 2 out of 7 assignments used, quality = 0.88: H ARG 103 + HG2 ARG 103 OK 85 85 100 100 2.1-4.6 3562/1.8=79, 3.8/448=68...(13) HH2 TRP 72 + HG LEU 86 OK 21 44 55 89 4.0-6.8 3078/2.1=46, ~3081=34...(10) H ILE 100 - HG2 ARG 103 far 16 93 18 - 4.3-8.5 HZ2 TRP 72 - HG LEU 86 far 3 60 5 - 4.8-7.8 QE PHE 47 - HG LEU 86 far 0 63 0 - 5.2-8.2 H ILE 100 - HG2 ARG 123 far 0 87 0 - 5.4-8.5 H ARG 103 - HG2 ARG 123 far 0 78 0 - 8.5-11.2 Violated in 8 structures by 0.08 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 1.9-3.3 4043/1.8=73, 1300/2.5=68...(12) H LEU 118 - HG2 ARG 103 far 0 87 0 - 5.1-10.8 H ARG 123 - HG2 ARG 103 far 0 97 0 - 5.9-8.9 H LEU 118 - HG2 ARG 123 far 0 80 0 - 7.7-8.6 H ALA 61 - HG2 ARG 123 far 0 62 0 - 8.1-10.4 Violated in 0 structures by 0.00 A. Peak 3566 from c13no.peaks (7.36, 1.92, 31.19 ppm; 3.68 A): 1 out of 8 assignments used, quality = 1.00: H ARG 103 + HB3 ARG 103 OK 100 100 100 100 2.1-3.6 3.8=93, 3568/1.8=76...(18) H ILE 100 - HB3 ARG 103 far 10 100 10 - 4.3-7.0 QE PHE 47 - QB ARG 46 far 0 56 0 - 6.6-7.5 H TRP 72 - QB ARG 46 far 0 55 0 - 6.9-9.7 H ILE 100 - HB2 ARG 124 far 0 45 0 - 8.2-13.5 HZ2 TRP 72 - QB ARG 46 far 0 59 0 - 8.4-11.2 H GLU 67 - QB ARG 46 far 0 29 0 - 8.7-10.9 H ARG 103 - QB ARG 346 far 0 62 0 - 9.2-37.6 Violated in 0 structures by 0.00 A. Peak 3567 from c13no.peaks (7.98, 1.92, 31.19 ppm; 3.96 A): 2 out of 8 assignments used, quality = 0.97: H VAL 104 + HB3 ARG 103 OK 96 97 100 99 2.2-3.6 4.3=76, 3569/1.8=75...(10) H ARG 124 + HB2 ARG 124 OK 26 26 100 100 2.5-4.0 4.0=93, 1338/1.8=47...(7) H GLY 121 - HB2 ARG 124 far 0 41 0 - 5.0-9.5 H GLY 121 - HB3 ARG 103 far 0 97 0 - 6.2-8.5 H ARG 124 - HB3 ARG 103 far 0 71 0 - 6.6-9.9 H GLU 41 - QB ARG 46 far 0 53 0 - 7.8-9.2 H ARG 70 - QB ARG 46 far 0 52 0 - 7.9-10.2 H LEU 73 - QB ARG 46 far 0 52 0 - 8.3-10.8 Violated in 0 structures by 0.00 A. Peak 3568 from c13no.peaks (7.36, 2.00, 31.19 ppm; 3.58 A): 1 out of 2 assignments used, quality = 1.00: H ARG 103 + HB2 ARG 103 OK 100 100 100 100 2.1-3.6 3.8=85, 3566/1.8=70...(18) H ILE 100 - HB2 ARG 103 far 2 100 3 - 4.4-7.4 Violated in 2 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 2.1-3.2 4.3=77, 3.6/443=66...(12) H GLY 121 - HB2 ARG 103 far 0 97 0 - 6.2-8.5 H ARG 124 - HB2 ARG 103 far 0 71 0 - 6.3-10.3 Violated in 0 structures by 0.00 A. Peak 3570 from c13no.peaks (4.17, 3.80, 65.63 ppm; 4.90 A): 2 out of 4 assignments used, quality = 0.97: HA ARG 103 + HA VAL 104 OK 93 93 100 100 4.7-4.8 3578/2.3=91, 3.0/3572=62...(13) HA LEU 118 + HA VAL 104 OK 59 73 80 100 4.7-6.4 3.8/3941=74, 3.0/3586=69...(9) HA GLU 99 - HA VAL 104 far 0 89 0 - 9.7-11.4 HA PRO 98 - HA VAL 104 far 0 99 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 3571 from c13no.peaks (6.90, 3.80, 65.63 ppm; 5.30 A): 1 out of 4 assignments used, quality = 1.00: HE22 GLN 107 + HA VAL 104 OK 100 100 100 100 1.9-4.8 488=100, 1.7/489=97...(12) QD PHE 92 - HA VAL 104 far 7 87 8 - 5.6-8.6 HZ PHE 92 - HA VAL 104 far 0 99 0 - 6.7-8.6 HE22 GLN 59 - HA VAL 104 far 0 93 0 - 9.4-12.6 Violated in 1 structures by 0.01 A. Peak 3572 from c13no.peaks (7.37, 3.80, 65.63 ppm; 5.15 A): 1 out of 2 assignments used, quality = 0.97: H ARG 103 + HA VAL 104 OK 97 97 100 100 5.1-5.4 486/3.0=97, 495/3.6=76...(8) H ILE 100 - HA VAL 104 far 0 100 0 - 8.0-9.8 Violated in 19 structures by 0.14 A. Peak 3573 from c13no.peaks (7.48, 3.80, 65.63 ppm; 4.52 A): 2 out of 3 assignments used, quality = 0.99: HE21 GLN 107 + HA VAL 104 OK 97 100 98 100 1.8-5.3 489=100, 1.7/488=81...(14) H GLN 107 + HA VAL 104 OK 80 81 100 99 3.2-3.9 528=68, 1235/2.3=67...(9) H SER 111 - HA VAL 104 far 0 60 0 - 7.3-9.4 Violated in 0 structures by 0.00 A. Peak 3574 from c13no.peaks (7.98, 3.80, 65.63 ppm; 3.84 A): 1 out of 3 assignments used, quality = 0.97: H VAL 104 + HA VAL 104 OK 97 97 100 100 2.8-2.8 3.0=100 H GLY 121 - HA VAL 104 far 0 97 0 - 7.3-9.3 H ARG 124 - HA VAL 104 far 0 71 0 - 9.8-13.6 Violated in 0 structures by 0.00 A. Peak 3575 from c13no.peaks (8.58, 3.80, 65.63 ppm; 4.39 A): 1 out of 1 assignment used, quality = 1.00: H GLN 105 + HA VAL 104 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 3576 from c13no.peaks (7.98, 1.97, 32.55 ppm; 3.58 A): 1 out of 4 assignments used, quality = 0.96: H VAL 104 + HB VAL 104 OK 96 97 100 100 2.4-3.0 728=97, 726/1.9=62...(8) H GLY 121 - HB VAL 104 far 0 97 0 - 6.6-9.3 H ARG 124 - HB VAL 104 far 0 71 0 - 9.0-13.1 H VAL 104 - HB3 PRO 98 far 0 68 0 - 9.2-10.3 Violated in 0 structures by 0.00 A. Peak 3577 from c13no.peaks (8.58, 1.97, 32.55 ppm; 3.94 A): 1 out of 2 assignments used, quality = 1.00: H GLN 105 + HB VAL 104 OK 100 100 100 100 2.5-4.1 1219/1.9=88, 494/728=74...(10) H GLN 105 - HB3 PRO 98 far 0 74 0 - 9.4-10.8 Violated in 16 structures by 0.09 A. Peak 3578 from c13no.peaks (4.17, 0.87, 22.46 ppm; 3.90 A): 1 out of 5 assignments used, quality = 0.89: HA ARG 103 + QQG VAL 104 OK 89 93 98 98 4.5-4.8 4.9=51, 3.6/726=47...(13) HA LEU 118 - QQG VAL 104 far 7 73 10 - 4.1-6.2 HA PRO 98 - QQG VAL 104 far 0 99 0 - 5.8-6.9 HA GLU 99 - QQG VAL 104 far 0 89 0 - 6.7-7.4 HA LEU 86 - QQG VAL 104 far 0 78 0 - 8.3-10.4 Violated in 20 structures by 0.70 A. Peak 3579 from c13no.peaks (6.93, 0.87, 22.46 ppm; 4.71 A): 3 out of 4 assignments used, quality = 1.00: QD PHE 92 + QQG VAL 104 OK 97 98 100 99 2.1-4.7 148/3591=76, 2.2/3580=69...(5) H LEU 96 + QQG VAL 104 OK 83 99 85 99 4.6-5.7 1188/3591=79...(8) HE22 GLN 107 + QQG VAL 104 OK 65 65 100 99 3.2-5.1 ~489=58, 488/2.3=51...(12) HE22 GLN 59 - QQG VAL 104 far 0 95 0 - 6.4-8.7 Violated in 0 structures by 0.00 A. Peak 3580 from c13no.peaks (7.05, 0.87, 22.46 ppm; 4.97 A): 1 out of 3 assignments used, quality = 0.99: QE PHE 92 + QQG VAL 104 OK 99 100 100 99 1.8-4.1 165/3591=84...(5) QD PHE 50 - QQG VAL 104 far 0 60 0 - 8.8-9.4 HD2 HIS 51 - QQG VAL 404 far 0 90 0 - 9.4-23.5 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 2 assignments used, quality = 1.00: H GLN 105 + QQG VAL 104 OK 100 100 100 100 1.7-2.1 3.5=100 H GLU 60 - QQG VAL 104 far 0 100 0 - 9.1-11.0 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 1.7-2.0 2.8=100 H ALA 115 - QQG VAL 104 far 2 81 3 - 4.0-5.3 H GLY 121 - QQG VAL 104 far 0 100 0 - 5.9-7.5 H GLY 128 - QQG VAL 104 far 0 63 0 - 8.1-16.0 Violated in 0 structures by 0.00 A. Peak 3583 from c13no.peaks (7.37, 0.87, 22.46 ppm; 4.64 A): 2 out of 3 assignments used, quality = 1.00: H ARG 103 + QQG VAL 104 OK 97 97 100 100 3.2-3.7 486/2.8=92, 3.0/3578=78...(16) H ILE 100 + QQG VAL 104 OK 83 100 88 95 4.7-5.7 284/3592=47, ~737=41...(10) QE PHE 47 - QQG VAL 104 far 0 100 0 - 8.7-10.0 Violated in 0 structures by 0.00 A. Peak 3584 from c13no.peaks (7.47, 0.87, 22.46 ppm; 5.03 A): 3 out of 3 assignments used, quality = 1.00: HE21 GLN 107 + QQG VAL 104 OK 96 96 100 100 3.2-4.7 489/2.3=83, ~488=64...(15) H GLN 107 + QQG VAL 104 OK 95 96 100 99 3.6-4.5 528/2.3=86, 1235=65...(8) H SER 111 + QQG VAL 104 OK 41 83 95 52 5.1-5.9 1263/1681=44...(4) Violated in 0 structures by 0.00 A. Peak 3585 from c13no.peaks (7.66, 0.87, 22.46 ppm; 5.20 A): 0 out of 1 assignment used, quality = 0.00: H LEU 122 - QQG VAL 104 far 11 89 13 - 5.4-7.4 Violated in 20 structures by 1.41 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 2.6-4.1 3.1/3941=80, 3593/2.3=79...(10) QB ALA 102 - HA VAL 104 far 0 83 0 - 6.7-7.0 Violated in 0 structures by 0.00 A. Peak 3587 from c13no.peaks (2.33, 3.80, 65.63 ppm; 4.38 A): 0 out of 2 assignments used, quality = 0.00: QG GLU 99 - HA VAL 104 far 0 99 0 - 8.2-10.8 QG GLU 125 - HA VAL 104 far 0 63 0 - 9.6-14.4 Violated in 20 structures by 4.92 A. Peak 3588 from c13no.peaks (2.44, 3.80, 65.63 ppm; 4.62 A): 1 out of 1 assignment used, quality = 1.00: QG GLN 107 + HA VAL 104 OK 100 100 100 100 1.9-4.9 2.3/489=78, 2.3/488=77...(10) Violated in 3 structures by 0.03 A. Peak 3589 from c13no.peaks (0.54, 1.97, 32.55 ppm; 3.97 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 96 + HB VAL 104 OK 100 100 100 100 2.5-3.7 3591/1.9=93, 725/728=50...(9) QD1 LEU 96 - HB3 PRO 98 far 0 74 0 - 6.6-9.1 Violated in 1 structures by 0.01 A. Peak 3590 from c13no.peaks (0.54, 3.80, 65.63 ppm; 5.21 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + HA VAL 104 OK 100 100 100 100 4.5-5.2 3591/2.3=100...(7) Violated in 3 structures by 0.02 A. Peak 3591 from c13no.peaks (0.54, 0.87, 22.46 ppm; 3.06 A): 1 out of 1 assignment used, quality = 0.98: QD1 LEU 96 + QQG VAL 104 OK 98 100 100 98 1.6-1.9 3589/1.9=42, 2.1/3592=37...(20) 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 1 assignment used, quality = 1.00: QD2 LEU 96 + QQG VAL 104 OK 100 100 100 100 2.7-3.9 2.1/3591=94, ~3589=52...(16) 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 2 assignments used, quality = 0.74: HB3 LEU 118 + QQG VAL 104 OK 74 92 98 83 2.6-4.2 3586/2.3=28, 1.8/3595=24...(10) QB ALA 102 - QQG VAL 104 far 0 100 0 - 4.6-4.9 Violated in 20 structures by 0.49 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 poor 18 60 30 - 3.3-4.4 HB2 PRO 109 - QQG VAL 104 poor 14 73 73 25 2.8-4.0 3.0/3597=12, 2.3/3595=8...(4) HB3 GLN 101 - QQG VAL 104 far 7 90 8 - 2.7-4.7 QB ARG 123 - QQG VAL 104 far 0 99 0 - 6.3-8.9 HB3 PRO 98 - QQG VAL 104 far 0 78 0 - 7.6-8.7 HB2 LEU 65 - QQG VAL 104 far 0 83 0 - 8.5-10.0 HB3 PRO 126 - QQG VAL 104 far 0 92 0 - 8.9-15.5 HB3 GLU 81 - QQG VAL 104 far 0 65 0 - 9.2-13.3 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 10 assignments used, quality = 0.99: QB GLN 105 + QQG VAL 104 OK 97 99 100 98 2.6-3.6 1216/1219=51...(10) HB2 LEU 118 + QQG VAL 104 OK 64 85 83 91 1.8-5.0 1.8/3593=66, ~3586=23...(11) HG2 PRO 109 + QQG VAL 104 OK 38 100 98 39 1.9-4.0 2.3/3597=21...(5) QB GLU 114 - QQG VAL 104 far 0 96 0 - 4.6-6.4 HB3 PRO 58 - QQG VAL 104 far 0 65 0 - 4.9-7.0 HG3 PRO 97 - QQG VAL 104 far 0 100 0 - 5.6-7.2 QB GLU 85 - QQG VAL 104 far 0 81 0 - 7.0-8.9 HB2 PRO 112 - QQG VAL 104 far 0 100 0 - 7.2-8.3 QB GLN 59 - QQG VAL 104 far 0 99 0 - 8.2-10.1 HG3 PRO 98 - QQG VAL 104 far 0 100 0 - 8.7-9.6 Violated in 0 structures by 0.00 A. Peak 3596 from c13no.peaks (2.37, 0.87, 22.46 ppm; 4.01 A): 1 out of 5 assignments used, quality = 0.98: HG2 GLN 101 + QQG VAL 104 OK 98 100 100 98 2.7-4.5 656/3501=58...(11) HB2 PRO 58 - QQG VAL 104 far 2 73 3 - 4.8-7.2 HG2 GLU 114 - QQG VAL 104 far 0 81 0 - 4.9-7.3 HG2 GLU 85 - QQG VAL 104 far 0 81 0 - 6.9-11.2 HB2 PRO 98 - QQG VAL 104 far 0 57 0 - 7.5-8.7 Violated in 11 structures by 0.16 A. Peak 3597 from c13no.peaks (3.58, 0.87, 22.46 ppm; 3.62 A): 2 out of 2 assignments used, quality = 0.95: HA GLN 101 + QQG VAL 104 OK 87 87 100 100 1.8-2.7 3501=82, 3598/1.9=56...(17) HD3 PRO 109 + QQG VAL 104 OK 59 83 100 71 1.8-3.7 3.8/3617=49...(7) Violated in 0 structures by 0.00 A. Peak 3598 from c13no.peaks (3.58, 1.97, 32.55 ppm; 4.19 A): 1 out of 3 assignments used, quality = 0.78: HA GLN 101 + HB VAL 104 OK 78 87 90 99 3.2-5.1 3501/1.9=80, 738/728=66...(8) HD3 PRO 109 - HB VAL 104 far 8 83 10 - 3.3-6.8 HA GLN 101 - HB3 PRO 98 far 0 58 0 - 7.1-8.4 Violated in 19 structures by 0.61 A. Peak 3599 from c13no.peaks (0.91, 2.40, 34.43 ppm; 3.37 A): 2 out of 14 assignments used, quality = 0.72: HB3 LEU 96 + HG2 GLN 101 OK 59 62 95 99 1.9-5.9 ~4090=32, 1.8/4096=28...(25) QD1 LEU 93 + QG GLN 105 OK 33 68 55 88 2.5-5.7 1224/2.3=35, 3279/460=29...(8) QD1 LEU 93 - HG2 GLN 101 far 5 39 13 - 3.1-6.8 QG2 ILE 100 - HG2 GLN 101 far 0 64 0 - 4.6-7.3 HB3 LEU 96 - QG GLN 105 far 0 97 0 - 5.3-8.5 QD1 ILE 100 - HG2 GLN 101 far 0 34 0 - 5.4-7.4 QD1 LEU 118 - QG GLN 105 far 0 76 0 - 5.5-7.0 QD1 LEU 118 - HG2 GLN 101 far 0 44 0 - 6.2-8.8 QG2 ILE 100 - QG GLN 105 far 0 98 0 - 6.7-8.4 QD2 LEU 118 - HG2 GLN 101 far 0 66 0 - 6.8-11.0 QD2 LEU 118 - QG GLN 105 far 0 99 0 - 7.1-9.0 QD1 ILE 100 - QG GLN 105 far 0 60 0 - 7.6-9.3 QG1 VAL 88 - HG2 GLN 101 far 0 68 0 - 9.2-11.4 QG1 VAL 88 - QG GLN 105 far 0 100 0 - 9.3-12.1 Violated in 2 structures by 0.01 A. Peak 3600 from c13no.peaks (0.90, 2.09, 28.70 ppm; 3.42 A): 1 out of 6 assignments used, quality = 0.58: QQG VAL 104 + QB GLN 105 OK 58 60 100 96 2.6-3.6 3.5/1216=52, 4.5=44...(10) HB3 LEU 96 - QB GLN 105 far 0 85 0 - 5.2-7.3 QG2 ILE 100 - QB GLN 105 far 0 100 0 - 6.0-8.2 QD2 LEU 118 - QB GLN 105 far 0 93 0 - 6.3-8.2 QG1 VAL 88 - QB GLN 105 far 0 99 0 - 7.7-12.0 QD1 ILE 100 - QB GLN 105 far 0 81 0 - 8.0-8.7 Violated in 3 structures by 0.02 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 2.7-3.1 1219/3.0=59, 4.7=43...(10) QD1 LEU 122 - HA GLN 105 far 0 100 0 - 6.3-8.6 QG2 ILE 100 - HA GLN 105 far 0 60 0 - 7.0-9.6 QD2 LEU 122 - HA GLN 105 far 0 100 0 - 8.2-10.7 QD1 ILE 100 - HA GLN 105 far 0 98 0 - 9.5-10.5 Violated in 0 structures by 0.00 A. Peak 3602 from c13no.peaks (8.58, 3.97, 59.38 ppm; 3.58 A): 1 out of 1 assignment used, quality = 1.00: H GLN 105 + HA GLN 105 OK 100 100 100 100 2.7-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 3603 from c13no.peaks (8.59, 2.09, 28.70 ppm; 3.27 A): 1 out of 1 assignment used, quality = 0.99: H GLN 105 + QB GLN 105 OK 99 99 100 100 2.1-2.2 3.3=99, 1215/2.1=62...(8) Violated in 0 structures by 0.00 A. Peak 3604 from c13no.peaks (7.98, 2.09, 28.70 ppm; 4.24 A): 1 out of 1 assignment used, quality = 0.87: H VAL 104 + QB GLN 105 OK 87 89 100 99 4.3-4.7 494/1216=79, 2.8/3600=78...(5) Violated in 20 structures by 0.29 A. Peak 3605 from c13no.peaks (8.59, 2.40, 34.43 ppm; 3.65 A): 1 out of 2 assignments used, quality = 0.99: H GLN 105 + QG GLN 105 OK 99 99 100 100 2.2-3.7 1215=97, 1216/2.1=85...(9) H GLN 105 - HG2 GLN 101 far 8 65 13 - 4.4-6.6 Violated in 1 structures by 0.00 A. Peak 3606 from c13no.peaks (2.38, 3.95, 46.37 ppm; 4.96 A): 1 out of 3 assignments used, quality = 0.72: QG GLN 105 + QA GLY 106 OK 72 87 100 83 2.8-5.3 1418/4.4=55, 4108/2.5=24...(6) HG2 GLN 101 - QA GLY 106 far 0 99 0 - 7.6-10.2 HB2 PRO 58 - QA GLY 121 far 0 64 0 - 7.7-8.5 Violated in 14 structures by 0.14 A. Peak 3607 from c13no.peaks (1.94, 3.95, 46.37 ppm; 4.90 A): 1 out of 12 assignments used, quality = 0.69: HG LEU 122 + QA GLY 121 OK 69 69 100 100 3.8-4.5 4003=99, 1324/2.5=94...(17) HB3 ARG 103 - QA GLY 106 far 7 73 10 - 5.6-7.3 QB ARG 46 - QA GLY 406 far 2 90 3 - 4.8-21.7 HB3 GLU 125 - QA GLY 121 lone 1 69 78 1 2.0-8.9 HB VAL 104 - QA GLY 106 far 0 71 0 - 6.5-7.4 HB3 ARG 103 - QA GLY 121 far 0 44 0 - 6.5-8.4 HG LEU 118 - QA GLY 121 far 0 69 0 - 6.7-7.6 HB3 GLN 101 - QA GLY 106 far 0 97 0 - 7.0-9.1 HB VAL 104 - QA GLY 121 far 0 43 0 - 7.5-10.0 HG LEU 122 - QA GLY 106 far 0 99 0 - 8.0-10.9 HB2 LEU 93 - QA GLY 106 far 0 97 0 - 8.2-9.8 HG LEU 118 - QA GLY 106 far 0 99 0 - 8.5-9.8 Violated in 0 structures by 0.00 A. Peak 3608 from c13no.peaks (1.59, 3.95, 46.37 ppm; 5.33 A): 1 out of 5 assignments used, quality = 0.48: HB3 LEU 122 + QA GLY 121 OK 48 48 100 100 5.5-5.7 1327/2.5=94, ~1326=87...(16) HG12 ILE 100 - QA GLY 121 far 0 61 0 - 6.7-9.9 HB3 LEU 122 - QA GLY 106 far 0 78 0 - 7.8-11.3 QB ALA 43 - QA GLY 406 far 0 87 0 - 8.5-10.2 HG12 ILE 100 - QA GLY 106 far 0 93 0 - 9.8-11.7 Violated in 20 structures by 0.28 A. Peak 3609 from c13no.peaks (0.88, 3.95, 46.37 ppm; 5.16 A): 4 out of 10 assignments used, quality = 1.00: QQG VAL 104 + QA GLY 106 OK 97 97 100 100 4.8-5.1 1235/2.6=83, 3601/4.4=68...(9) QD1 LEU 122 + QA GLY 121 OK 62 62 100 100 4.8-5.5 3995/2.5=93, 2.1/4003=91...(17) QD2 LEU 122 + QA GLY 121 OK 61 61 100 100 3.2-5.2 2.1/4003=91, 3991/2.5=88...(17) QG2 ILE 100 + QA GLY 121 OK 42 55 93 82 4.9-6.4 1675/2.5=67, 1322/2.5=39 QD2 LEU 122 - QA GLY 106 far 5 93 5 - 5.6-9.0 QD1 LEU 122 - QA GLY 106 lone 0 95 25 1 5.1-7.6 QD1 ILE 100 - QA GLY 121 far 0 70 0 - 6.4-7.3 QQG VAL 104 - QA GLY 121 far 0 65 0 - 6.7-8.1 QG2 ILE 100 - QA GLY 106 far 0 87 0 - 7.7-9.7 QD1 ILE 100 - QA GLY 106 far 0 100 0 - 9.2-10.8 Violated in 0 structures by 0.00 A. Peak 3610 from c13no.peaks (4.74, 3.95, 46.37 ppm; 4.16 A): 0 out of 0 assignments used, quality = 0.00: Peak 3611 from c13no.peaks (7.47, 3.95, 46.37 ppm; 4.30 A): 2 out of 3 assignments used, quality = 1.00: H GLN 107 + QA GLY 106 OK 99 99 100 100 2.7-2.9 2.6=100 HE21 GLN 107 + QA GLY 106 OK 21 87 28 87 3.8-8.1 ~1232=47, 508/4.4=28...(7) HE21 GLN 107 - QA GLY 121 far 0 55 0 - 7.3-10.3 Violated in 0 structures by 0.00 A. Peak 3612 from c13no.peaks (7.65, 3.95, 46.37 ppm; 4.31 A): 1 out of 3 assignments used, quality = 0.70: H LEU 122 + QA GLY 121 OK 70 70 100 100 2.7-2.9 2.5=100 HE21 GLN 101 - QA GLY 106 far 0 63 0 - 6.1-10.7 H PHE 47 - QA GLY 406 far 0 100 0 - 8.3-36.2 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 2.2-2.3 2.5=100 H ARG 124 - QA GLY 121 lone 1 39 65 2 3.6-6.1 1340/3609=1 H VAL 104 - QA GLY 106 far 0 98 0 - 5.1-6.2 H VAL 104 - QA GLY 121 far 0 66 0 - 8.4-9.4 H ALA 115 - QA GLY 121 far 0 37 0 - 9.8-10.8 Violated in 0 structures by 0.00 A. Peak 3614 from c13no.peaks (8.40, 3.95, 46.37 ppm; 4.94 A): 1 out of 1 assignment used, quality = 0.66: H ASP 120 + QA GLY 121 OK 66 66 100 99 4.4-4.7 597/2.5=96, 594/2.5=79, ~614=47 Violated in 0 structures by 0.00 A. Peak 3615 from c13no.peaks (0.92, 2.30, 29.57 ppm; 3.62 A): 2 out of 6 assignments used, quality = 1.00: QD1 LEU 118 + QB GLN 107 OK 99 99 100 100 1.8-2.8 3935=99, 2.1/3933=70...(10) QD2 LEU 118 + QB GLN 107 OK 97 97 100 100 2.8-3.8 3933=97, 2.1/3935=74...(9) QD1 LEU 93 - QB GLN 107 far 0 97 0 - 4.7-6.8 QG2 ILE 100 - QB GLN 107 far 0 71 0 - 5.8-8.4 HB3 LEU 96 - QB GLN 107 far 0 100 0 - 8.6-10.4 QG1 VAL 88 - QB GLN 107 far 0 87 0 - 9.6-11.5 Violated in 2 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 = 0.64: HD3 PRO 109 + QB GLN 107 OK 64 73 100 87 3.3-5.1 529/3.3=66, 3.8/468=32...(5) Violated in 2 structures by 0.05 A. Peak 3617 from c13no.peaks (0.88, 4.33, 55.72 ppm; 3.23 A): 0 out of 14 assignments used, quality = 0.00: QQG VAL 104 - HA ARG 108 lone 4 57 43 16 2.9-5.2 3597/3.8=14, 1240/508=2 QQG VAL 104 - HA GLN 107 far 0 98 0 - 5.2-5.9 QD1 LEU 122 - HA GLN 107 far 0 96 0 - 6.2-8.9 QG1 VAL 88 - HA ALA 61 far 0 62 0 - 6.6-8.8 QD2 LEU 122 - HA GLN 107 far 0 95 0 - 7.0-10.6 QD1 LEU 122 - HA ARG 108 far 0 54 0 - 7.7-10.7 QD1 ILE 100 - HA ALA 61 far 0 96 0 - 8.0-11.3 QG2 ILE 100 - HA GLN 107 far 0 85 0 - 8.5-10.7 QG1 VAL 88 - HA ARG 108 far 0 34 0 - 8.6-11.6 QG2 ILE 100 - HA ARG 108 far 0 45 0 - 8.8-11.4 QQG VAL 104 - HA ALA 61 far 0 93 0 - 9.3-10.6 QD2 LEU 122 - HA ARG 108 far 0 53 0 - 9.7-12.0 QG2 ILE 100 - HA ALA 61 far 0 78 0 - 9.8-11.5 QD2 LEU 86 - HA ARG 108 far 0 57 0 - 10.0-13.0 Violated in 18 structures by 0.77 A. Peak 3618 from c13no.peaks (0.92, 2.44, 34.43 ppm; 3.28 A): 2 out of 6 assignments used, quality = 1.00: QD1 LEU 118 + QG GLN 107 OK 99 99 100 100 1.8-4.0 3936=69, 3935/2.1=62...(15) QD2 LEU 118 + QG GLN 107 OK 82 97 85 99 2.0-4.4 3934=67, 3933/2.1=57...(13) QD1 LEU 93 - QG GLN 107 far 0 97 0 - 4.5-8.3 QG2 ILE 100 - QG GLN 107 far 0 71 0 - 5.9-8.5 HB3 LEU 96 - QG GLN 107 far 0 100 0 - 8.6-12.3 QG1 VAL 88 - QG GLN 107 far 0 87 0 - 9.9-12.8 Violated in 11 structures by 0.07 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 - 5.6-8.3 Violated in 20 structures by 3.10 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 2.1-2.8 3.3=100 HE21 GLN 107 + QB GLN 107 OK 85 85 100 100 1.7-3.6 3.8=100 H SER 111 - QB GLN 107 far 0 95 0 - 7.1-8.2 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 4 89 5 - 5.4-6.8 H GLU 114 - QB GLN 107 far 0 81 0 - 8.2-9.7 Violated in 20 structures by 1.58 A. Peak 3623 from c13no.peaks (7.47, 4.33, 55.72 ppm; 3.67 A): 2 out of 6 assignments used, quality = 1.00: H GLN 107 + HA GLN 107 OK 100 100 100 100 2.8-2.9 3.0=100 HE21 GLN 107 + HA GLN 107 OK 44 85 65 80 3.7-5.4 508=34, 1.7/504=31...(7) HE21 GLN 107 - HA ARG 108 poor 9 45 20 - 3.8-6.8 H GLN 107 - HA ARG 108 far 3 60 5 - 4.4-5.0 H SER 111 - HA ARG 108 far 0 53 0 - 5.8-6.9 H SER 111 - HA GLN 107 far 0 95 0 - 9.8-10.8 Violated in 0 structures by 0.00 A. Peak 3624 from c13no.peaks (7.47, 2.44, 34.43 ppm; 3.59 A): 2 out of 3 assignments used, quality = 1.00: HE21 GLN 107 + QG GLN 107 OK 97 97 100 100 2.3-3.4 2.3=100 H GLN 107 + QG GLN 107 OK 94 95 100 100 1.9-4.0 1232=94, 1233/2.1=73...(11) H SER 111 - QG GLN 107 far 0 81 0 - 6.7-9.9 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 1 assignment used, quality = 0.00: H TYR 52 - QG GLN 407 far 0 63 0 - 9.5-45.7 Violated in 20 structures by 103.36 A. 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 2.5-3.7 3.5=100 H PHE 47 - HG3 GLN 64 far 0 97 0 - 9.8-11.5 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 2 assignments used, quality = 0.00: H GLY 57 - HG3 GLN 64 far 0 99 0 - 8.8-10.7 H PHE 47 - HG3 GLN 64 far 0 63 0 - 9.8-11.5 Violated in 20 structures by 5.21 A. Peak 3629 from c13no.peaks (0.88, 1.53, 26.01 ppm; 3.87 A): 0 out of 6 assignments used, quality = 0.00: QQG VAL 104 - QG ARG 108 far 14 96 15 - 4.0-6.4 QD1 LEU 122 - QG ARG 108 far 0 92 0 - 8.0-10.8 QG1 VAL 88 - QG ARG 108 far 0 76 0 - 8.7-11.8 QD2 LEU 122 - QG ARG 108 far 0 90 0 - 8.8-12.3 QD2 LEU 86 - QG ARG 108 far 0 99 0 - 9.1-12.2 QG2 ILE 100 - QG ARG 108 far 0 90 0 - 9.4-12.0 Violated in 20 structures by 1.32 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 4 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 - 7.8-12.5 HB2 PHE 50 - QG ARG 408 far 0 99 0 - 8.1-43.3 QD ARG 46 - QG ARG 408 far 0 95 0 - 9.5-24.8 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 3 assignments used, quality = 0.00: HA GLN 105 - QG ARG 108 poor 13 87 33 47 4.7-7.0 500/4.2=47 HB3 SER 111 - QG ARG 108 far 0 100 0 - 7.8-10.6 HA PRO 112 - QG ARG 108 far 0 96 0 - 9.5-11.4 Violated in 20 structures by 1.20 A. Peak 3633 from c13no.peaks (4.32, 1.53, 26.01 ppm; 3.89 A): 1 out of 5 assignments used, quality = 1.00: HA ARG 108 + QG ARG 108 OK 100 100 100 100 2.0-2.7 3.3=100 HA GLN 107 - QG ARG 108 poor 17 97 50 36 3.6-6.0 3648/2.5=16, ~468=12...(4) HB THR 56 - QG ARG 408 far 0 68 0 - 6.6-47.5 HA ALA 61 - QG ARG 408 far 0 100 0 - 7.9-44.4 HB2 SER 111 - QG ARG 108 far 0 99 0 - 8.2-11.3 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 14 assignments used, quality = 0.00: QQG VAL 104 - HA ARG 108 poor 16 96 80 21 2.9-5.2 3597/3.8=18, 1240/508=3 QQG VAL 104 - HA GLN 107 far 0 54 0 - 5.2-5.9 QD1 LEU 122 - HA GLN 107 far 0 51 0 - 6.2-8.9 QG1 VAL 88 - HA ALA 61 far 0 49 0 - 6.6-8.8 QD2 LEU 122 - HA GLN 107 far 0 49 0 - 7.0-10.6 QD1 LEU 122 - HA ARG 108 far 0 92 0 - 7.7-10.7 QD1 ILE 100 - HA ALA 61 far 0 74 0 - 8.0-11.3 QG2 ILE 100 - HA GLN 107 far 0 49 0 - 8.5-10.7 QG1 VAL 88 - HA ARG 108 far 0 76 0 - 8.6-11.6 QG2 ILE 100 - HA ARG 108 far 0 90 0 - 8.8-11.4 QQG VAL 104 - HA ALA 61 far 0 67 0 - 9.3-10.6 QD2 LEU 122 - HA ARG 108 far 0 90 0 - 9.7-12.0 QG2 ILE 100 - HA ALA 61 far 0 62 0 - 9.8-11.5 QD2 LEU 86 - HA ARG 108 far 0 99 0 - 10.0-13.0 Violated in 16 structures by 0.35 A. Peak 3635 from c13no.peaks (4.32, 3.27, 43.48 ppm; 3.81 A): 1 out of 5 assignments used, quality = 0.99: HA ARG 108 + HD2 ARG 108 OK 99 100 100 99 3.1-3.9 1273/1.8=66, 3.0/3644=61...(6) HA GLN 107 - HD2 ARG 108 poor 19 97 20 - 2.4-7.3 HB THR 56 - HD2 ARG 408 far 0 68 0 - 7.2-63.5 HB2 SER 111 - HD2 ARG 108 far 0 99 0 - 7.7-13.3 HA ALA 61 - HD2 ARG 408 far 0 100 0 - 9.9-60.4 Violated in 6 structures by 0.01 A. Peak 3636 from c13no.peaks (4.32, 3.15, 43.48 ppm; 4.24 A): 1 out of 5 assignments used, quality = 1.00: HA ARG 108 + HD3 ARG 108 OK 100 100 100 100 3.2-4.2 1273=100, 3635/1.8=87...(6) HA GLN 107 - HD3 ARG 108 poor 19 97 20 - 3.4-7.5 HB THR 56 - HD3 ARG 408 far 0 68 0 - 5.6-62.9 HA ALA 61 - HD3 ARG 408 far 0 100 0 - 8.4-61.4 HB2 SER 111 - HD3 ARG 108 far 0 99 0 - 9.0-13.7 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 0 73 0 - 5.6-8.8 HB3 SER 111 - HD3 ARG 108 far 0 100 0 - 9.4-13.7 Violated in 20 structures by 3.47 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 - 5.5-8.5 HB3 SER 111 - HD2 ARG 108 far 0 100 0 - 8.6-13.3 Violated in 20 structures by 3.60 A. Peak 3639 from c13no.peaks (0.88, 3.27, 43.48 ppm; 3.21 A): 0 out of 5 assignments used, quality = 0.00: QQG VAL 104 - HD2 ARG 108 far 0 96 0 - 5.3-7.7 QD1 LEU 122 - HD2 ARG 108 far 0 92 0 - 8.3-12.9 QD2 LEU 86 - HD2 ARG 108 far 0 99 0 - 9.0-15.2 QG1 VAL 88 - HD2 ARG 108 far 0 76 0 - 9.5-14.7 QD2 LEU 122 - HD2 ARG 108 far 0 90 0 - 10.0-14.7 Violated in 20 structures by 3.40 A. Peak 3640 from c13no.peaks (0.88, 3.15, 43.48 ppm; 3.70 A): 0 out of 4 assignments used, quality = 0.00: QQG VAL 104 - HD3 ARG 108 far 0 96 0 - 5.7-8.3 QD2 LEU 86 - HD3 ARG 108 far 0 99 0 - 8.9-15.5 QG1 VAL 88 - HD3 ARG 108 far 0 76 0 - 9.3-14.7 QD1 LEU 122 - HD3 ARG 108 far 0 92 0 - 9.6-13.0 Violated in 20 structures by 3.22 A. Peak 3641 from c13no.peaks (3.15, 1.71, 28.93 ppm; 3.76 A): 1 out of 1 assignment used, quality = 1.00: HD3 ARG 108 + HB3 ARG 108 OK 100 100 100 100 2.9-3.5 3.9=90, 1.8/3642=74...(6) Violated in 0 structures by 0.00 A. Peak 3642 from c13no.peaks (3.27, 1.71, 28.93 ppm; 3.76 A): 1 out of 3 assignments used, quality = 0.99: HD2 ARG 108 + HB3 ARG 108 OK 99 100 100 100 2.0-3.9 3.9=90, 1.8/3641=74...(6) QD ARG 103 - HB3 ARG 108 far 0 76 0 - 7.6-13.6 HB2 PHE 50 - HB3 ARG 408 far 0 99 0 - 9.3-60.2 Violated in 9 structures by 0.03 A. Peak 3643 from c13no.peaks (3.15, 1.76, 28.93 ppm; 3.47 A): 2 out of 2 assignments used, quality = 0.99: HD3 ARG 108 + HB2 ARG 108 OK 98 100 100 98 2.0-4.1 3.9=71, 1.8/3644=67...(6) HD3 ARG 70 + HG2 ARG 70 OK 64 64 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3644 from c13no.peaks (3.27, 1.76, 28.93 ppm; 3.63 A): 1 out of 4 assignments used, quality = 0.99: HD2 ARG 108 + HB2 ARG 108 OK 99 100 100 99 2.5-3.4 3.9=81, 3635/3.0=53...(6) QD ARG 103 - HB2 ARG 108 far 0 60 0 - 7.4-13.4 HB2 PHE 47 - HG2 ARG 70 far 0 79 0 - 7.6-10.9 QD ARG 46 - HG2 ARG 70 far 0 61 0 - 8.8-14.2 Violated in 0 structures by 0.00 A. Peak 3645 from c13no.peaks (0.88, 1.71, 28.93 ppm; 3.80 A): 0 out of 3 assignments used, quality = 0.00: QQG VAL 104 - HB3 ARG 108 far 0 96 0 - 5.0-7.0 QD1 LEU 122 - HB3 ARG 108 far 0 92 0 - 8.8-12.2 QG1 VAL 88 - HB3 ARG 108 far 0 76 0 - 9.9-13.4 Violated in 20 structures by 2.33 A. Peak 3646 from c13no.peaks (0.89, 1.76, 28.93 ppm; 3.66 A): 0 out of 8 assignments used, quality = 0.00: QQG VAL 104 - HB2 ARG 108 far 0 85 0 - 5.1-7.0 QG2 VAL 77 - HG2 ARG 70 far 0 78 0 - 5.7-10.2 QD2 LEU 118 - HB2 ARG 108 far 0 73 0 - 6.3-7.5 QG1 VAL 77 - HG2 ARG 70 far 0 72 0 - 7.4-12.3 QD2 LEU 86 - HG2 ARG 70 far 0 79 0 - 8.3-13.3 QG1 VAL 88 - HG2 ARG 70 far 0 66 0 - 8.4-10.4 QD1 LEU 122 - HB2 ARG 108 far 0 78 0 - 8.6-11.6 Violated in 20 structures by 1.44 A. Peak 3647 from c13no.peaks (4.32, 1.71, 28.93 ppm; 4.36 A): 1 out of 5 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 poor 19 97 40 48 3.8-5.9 3648/1.8=22, ~468=17...(4) HB THR 56 - HB3 ARG 408 far 0 68 0 - 7.6-64.8 HB2 SER 111 - HB3 ARG 108 far 0 99 0 - 8.5-11.6 HA ALA 61 - HB3 ARG 408 far 0 100 0 - 9.6-61.4 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 5 assignments used, quality = 1.00: HA ARG 108 + HB2 ARG 108 OK 100 100 100 100 2.4-3.0 3.0=100 HA GLN 107 + HB2 ARG 108 OK 38 97 83 48 3.8-5.6 ~468=17, 1276=12...(5) HB THR 56 - HB2 ARG 408 far 0 68 0 - 7.1-63.5 HB2 SER 111 - HB2 ARG 108 far 0 99 0 - 8.7-11.9 HA ALA 61 - HB2 ARG 408 far 0 100 0 - 10.0-60.0 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 2.6-4.3 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 0 assignments used, quality = 0.00: Peak 3654 from c13no.peaks (7.38, 3.15, 43.48 ppm; 5.17 A): 0 out of 0 assignments used, quality = 0.00: Peak 3655 from c13no.peaks (8.35, 3.27, 43.48 ppm; 4.22 A): 0 out of 0 assignments used, quality = 0.00: Peak 3656 from c13no.peaks (7.99, 3.27, 43.48 ppm; 4.65 A): 0 out of 1 assignment used, quality = 0.00: H VAL 104 - HD2 ARG 108 far 0 85 0 - 9.5-12.6 Violated in 20 structures by 6.54 A. Peak 3657 from c13no.peaks (7.37, 3.27, 43.48 ppm; 4.34 A): 0 out of 0 assignments used, quality = 0.00: Peak 3658 from c13no.peaks (8.35, 1.71, 28.93 ppm; 4.68 A): 0 out of 0 assignments used, quality = 0.00: Peak 3659 from c13no.peaks (8.35, 1.76, 28.93 ppm; 4.60 A): 1 out of 1 assignment used, quality = 0.71: H ARG 74 + HG2 ARG 70 OK 71 79 90 99 3.0-5.6 2604/1.8=67, 314/3.8=65...(6) Violated in 11 structures by 0.32 A. Peak 3660 from c13no.peaks (8.36, 4.32, 55.46 ppm; 3.77 A): 0 out of 0 assignments used, quality = 0.00: Peak 3661 from c13no.peaks (8.02, 4.32, 55.46 ppm; 4.10 A): 2 out of 3 assignments used, quality = 1.00: H ARG 108 + HA ARG 108 OK 100 100 100 100 2.3-2.8 2.9=100 H ARG 108 + HA GLN 107 OK 61 61 100 100 3.0-3.6 3.6=100 H CYS 49 - HA GLN 407 far 0 57 0 - 9.0-57.6 Violated in 0 structures by 0.00 A. Peak 3662 from c13no.peaks (7.79, 4.32, 55.46 ppm; 3.74 A): 1 out of 2 assignments used, quality = 0.74: H ALA 61 + HA ALA 61 OK 74 74 100 100 2.8-2.9 3.0=100 H GLY 94 - HA ARG 108 far 0 87 0 - 9.6-12.8 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 3 assignments used, quality = 0.74: QE PHE 50 + HA ALA 61 OK 74 74 100 100 2.3-3.2 71=100, 266/2.1=90...(6) QE PHE 50 - HA GLN 407 far 0 60 0 - 8.1-40.7 QE PHE 50 - HA ARG 408 far 0 100 0 - 8.9-44.3 Violated in 0 structures by 0.00 A. Peak 3664 from c13no.peaks (8.12, 4.32, 55.46 ppm; 3.99 A): 2 out of 4 assignments used, quality = 0.92: H LEU 62 + HA ALA 61 OK 74 74 100 100 3.5-3.6 3.6=100 H GLN 64 + HA ALA 61 OK 69 74 100 94 3.7-4.1 908/2349=52, 909/2330=51...(6) H LEU 93 - HA ARG 108 far 0 97 0 - 9.0-11.2 H LEU 93 - HA ALA 61 far 0 70 0 - 9.3-11.2 Violated in 0 structures by 0.00 A. Peak 3665 from c13no.peaks (8.61, 4.32, 55.46 ppm; 4.72 A): 1 out of 2 assignments used, quality = 0.62: H LEU 65 + HA ALA 61 OK 62 63 100 98 3.7-5.2 207=84, 931/2330=57...(5) H CYS 69 - HA ALA 61 far 0 46 0 - 9.9-11.0 Violated in 14 structures by 0.13 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): 2 out of 4 assignments used, quality = 0.95: HG3 PRO 109 + HD3 PRO 109 OK 93 93 100 100 2.3-2.7 2.3=100 HB2 ARG 108 + HD3 PRO 109 OK 20 100 38 54 4.3-4.8 4.8=49, ~1276=8, 1017/3.6=1 HG3 ARG 103 - HD3 PRO 109 far 0 85 0 - 8.4-12.3 QB LEU 84 - HD3 PRO 109 far 0 99 0 - 9.6-14.1 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 - 4.8-5.1 HG3 ARG 103 - HD2 PRO 109 far 0 68 0 - 7.0-10.9 Violated in 0 structures by 0.00 A. Peak 3670 from c13no.peaks (0.91, 3.60, 50.60 ppm; 3.74 A): 2 out of 7 assignments used, quality = 0.93: QD1 LEU 118 + HD3 PRO 109 OK 82 83 100 99 3.4-4.2 3940/1.8=62, 3681/2.3=41...(15) QD1 LEU 93 + HD3 PRO 109 OK 62 76 90 90 2.3-5.0 3275=51, 2.1/3276=42...(8) QD2 LEU 118 - HD3 PRO 109 far 0 100 0 - 5.1-5.8 QG1 VAL 88 - HD3 PRO 109 far 0 100 0 - 7.1-10.0 QG2 ILE 100 - HD3 PRO 109 far 0 96 0 - 7.8-10.7 HB3 LEU 96 - HD3 PRO 109 far 0 99 0 - 9.1-11.0 QD2 LEU 86 - HD3 PRO 109 far 0 78 0 - 9.4-12.0 Violated in 3 structures by 0.01 A. Peak 3671 from c13no.peaks (1.41, 3.60, 50.60 ppm; 4.97 A): 1 out of 1 assignment used, quality = 0.99: QB ALA 115 + HD3 PRO 109 OK 99 99 100 100 4.0-4.6 1686/1.8=90, 3686/3.0=83...(16) Violated in 0 structures by 0.00 A. Peak 3672 from c13no.peaks (2.11, 3.60, 50.60 ppm; 3.88 A): 1 out of 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 - 4.9-7.2 QB GLU 114 - HD3 PRO 109 far 0 100 0 - 5.1-7.3 QB GLU 85 - HD3 PRO 109 far 0 93 0 - 6.5-9.9 HB2 LEU 118 - HD3 PRO 109 far 0 96 0 - 6.6-7.7 Violated in 0 structures by 0.00 A. Peak 3673 from c13no.peaks (4.14, 3.60, 50.60 ppm; 3.68 A): 0 out of 2 assignments used, quality = 0.00: HD2 PRO 112 - HD3 PRO 109 far 0 99 0 - 9.1-10.2 HA ALA 102 - HD3 PRO 109 far 0 99 0 - 9.1-10.5 Violated in 20 structures by 4.90 A. Peak 3674 from c13no.peaks (1.41, 3.66, 50.60 ppm; 5.02 A): 1 out of 1 assignment used, quality = 0.99: QB ALA 115 + HD2 PRO 109 OK 99 99 100 100 3.7-4.4 1686=93, 3686/3.0=84...(15) Violated in 0 structures by 0.00 A. Peak 3675 from c13no.peaks (0.91, 3.66, 50.60 ppm; 3.70 A): 3 out of 6 assignments used, quality = 0.99: QD2 LEU 118 + HD2 PRO 109 OK 92 100 95 97 3.7-4.4 2.1/3940=53, 3939=47...(12) QD1 LEU 118 + HD2 PRO 109 OK 82 83 100 99 2.0-2.8 3940=63, 3670/1.8=41...(14) QD1 LEU 93 + HD2 PRO 109 OK 45 76 68 88 3.0-5.3 3275/1.8=48, 3270/2.3=41...(7) QG2 ILE 100 - HD2 PRO 109 far 0 96 0 - 6.8-9.3 QG1 VAL 88 - HD2 PRO 109 far 0 100 0 - 7.7-10.3 HB3 LEU 96 - HD2 PRO 109 far 0 99 0 - 8.9-10.4 Violated in 0 structures by 0.00 A. Peak 3676 from c13no.peaks (2.11, 3.66, 50.60 ppm; 3.61 A): 1 out of 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 - 4.6-6.9 HB2 LEU 118 - HD2 PRO 109 far 0 96 0 - 5.1-6.0 QB GLN 105 - HD2 PRO 109 far 0 93 0 - 5.2-7.0 QB GLU 85 - HD2 PRO 109 far 0 93 0 - 7.7-10.5 Violated in 0 structures by 0.00 A. Peak 3677 from c13no.peaks (3.60, 3.66, 50.60 ppm; 2.93 A): 1 out of 1 assignment used, quality = 1.00: HD3 PRO 109 + HD2 PRO 109 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3678 from c13no.peaks (3.67, 3.60, 50.60 ppm; 2.83 A): 1 out of 1 assignment used, quality = 1.00: HD2 PRO 109 + HD3 PRO 109 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3679 from c13no.peaks (4.14, 3.66, 50.60 ppm; 3.56 A): 0 out of 2 assignments used, quality = 0.00: HA ALA 102 - HD2 PRO 109 far 0 99 0 - 8.7-9.8 HD2 PRO 112 - HD2 PRO 109 far 0 99 0 - 9.7-10.5 Violated in 20 structures by 4.99 A. Peak 3680 from c13no.peaks (2.11, 1.75, 28.28 ppm; 3.26 A): 2 out of 6 assignments used, quality = 1.00: HG2 PRO 109 + HG3 PRO 109 OK 100 100 100 100 1.8-1.8 1.8=100 QB GLU 114 + HG3 PRO 109 OK 22 100 28 79 3.9-6.3 3856/3.8=29, 477/2.3=25...(9) QB GLN 105 - HG3 PRO 109 far 0 93 0 - 4.8-8.4 HB2 LEU 118 - HG3 PRO 109 far 0 96 0 - 4.9-7.6 QB GLU 85 - HG3 PRO 109 far 0 93 0 - 5.2-9.2 HB2 PRO 112 - HG3 PRO 109 far 0 97 0 - 8.0-9.4 Violated in 0 structures by 0.00 A. Peak 3681 from c13no.peaks (0.91, 1.75, 28.28 ppm; 3.51 A): 2 out of 7 assignments used, quality = 0.93: QD1 LEU 118 + HG3 PRO 109 OK 82 83 100 98 2.1-3.8 3940/2.3=50...(15) QD1 LEU 93 + HG3 PRO 109 OK 61 76 88 92 2.4-4.5 3270=57, 2.1/3266=43...(8) QD2 LEU 118 - HG3 PRO 109 far 12 100 13 - 3.6-5.4 QG1 VAL 88 - HG3 PRO 109 far 0 100 0 - 5.6-8.4 QG2 ILE 100 - HG3 PRO 109 far 0 96 0 - 6.4-10.0 HB3 LEU 96 - HG3 PRO 109 far 0 99 0 - 7.5-10.3 QD2 LEU 86 - HG3 PRO 109 far 0 78 0 - 8.6-11.9 Violated in 1 structures by 0.01 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 LEU 87 - HG3 PRO 109 far 0 71 0 - 9.6-13.1 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; 3.64 A): 2 out of 6 assignments used, quality = 0.86: QD1 LEU 118 + HB3 PRO 109 OK 64 65 100 98 3.3-3.9 3681/2.3=38, 3689/1.8=36...(12) QD2 LEU 118 + HB3 PRO 109 OK 62 97 65 98 3.6-4.9 3689/1.8=54, 3939/3.0=43...(12) QG1 VAL 88 - HB3 PRO 109 far 0 100 0 - 5.5-7.6 QG2 ILE 100 - HB3 PRO 109 far 0 100 0 - 8.0-10.4 QD2 LEU 86 - HB3 PRO 109 far 0 92 0 - 9.4-11.9 HB3 LEU 96 - HB3 PRO 109 far 0 92 0 - 9.6-11.6 Violated in 0 structures by 0.00 A. Peak 3686 from c13no.peaks (1.41, 1.89, 32.18 ppm; 4.01 A): 1 out of 2 assignments used, quality = 0.99: QB ALA 115 + HB3 PRO 109 OK 99 99 100 100 1.9-2.8 2.9/1283=66, 1686/3.0=52...(16) HG LEU 62 - HB3 PRO 109 far 0 87 0 - 7.2-9.8 Violated in 0 structures by 0.00 A. Peak 3687 from c13no.peaks (4.46, 1.89, 32.18 ppm; 3.92 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 109 + HB3 PRO 109 OK 100 100 100 100 2.7-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 3688 from c13no.peaks (3.21, 1.89, 32.18 ppm; 4.73 A): 0 out of 0 assignments used, quality = 0.00: Peak 3689 from c13no.peaks (0.90, 1.99, 32.18 ppm; 2.92 A): 2 out of 8 assignments used, quality = 0.94: QD2 LEU 118 + HB2 PRO 109 OK 85 97 100 87 2.2-3.6 3939/3.0=26...(15) QD1 LEU 118 + HB2 PRO 109 OK 57 65 100 87 1.9-2.5 3681/2.3=25, 3685/1.8=24...(14) QD1 ILE 100 - HB3 PRO 126 far 0 66 0 - 6.0-13.8 QG2 ILE 100 - HB3 PRO 126 far 0 97 0 - 6.3-12.8 QG1 VAL 88 - HB2 PRO 109 far 0 100 0 - 6.7-8.7 QG2 ILE 100 - HB2 PRO 109 far 0 100 0 - 7.1-9.2 HB3 LEU 96 - HB2 PRO 109 far 0 92 0 - 9.3-11.0 QD1 ILE 100 - HB2 PRO 109 far 0 71 0 - 9.7-11.4 Violated in 0 structures by 0.00 A. Peak 3690 from c13no.peaks (1.79, 1.99, 32.18 ppm; 3.28 A): 0 out of 4 assignments used, quality = 0.00: HB3 ARG 124 - HB3 PRO 126 far 2 95 3 - 4.0-9.8 HB2 ARG 108 - HB2 PRO 109 far 0 68 0 - 6.5-7.2 HB ILE 100 - HB2 PRO 109 far 0 71 0 - 9.0-10.7 HB ILE 100 - HB3 PRO 126 far 0 66 0 - 9.2-17.6 Violated in 20 structures by 2.86 A. Peak 3691 from c13no.peaks (4.17, 1.89, 32.18 ppm; 4.99 A): 0 out of 3 assignments used, quality = 0.00: HA LEU 118 - HB3 PRO 109 far 0 68 0 - 7.9-8.5 HA LEU 86 - HB3 PRO 109 far 0 73 0 - 8.6-11.3 HA ARG 103 - HB3 PRO 109 far 0 90 0 - 9.9-12.2 Violated in 20 structures by 2.73 A. Peak 3692 from c13no.peaks (4.17, 1.99, 32.18 ppm; 3.77 A): 0 out of 5 assignments used, quality = 0.00: HA GLU 99 - HB3 PRO 126 far 0 76 0 - 5.1-19.0 HA LEU 118 - HB2 PRO 109 far 0 83 0 - 6.3-6.9 HA ARG 103 - HB3 PRO 126 far 0 94 0 - 6.5-19.2 HA ARG 103 - HB2 PRO 109 far 0 97 0 - 8.3-10.8 HA PRO 98 - HB3 PRO 126 far 0 93 0 - 9.8-23.1 Violated in 20 structures by 2.56 A. Peak 3693 from c13no.peaks (8.93, 4.46, 62.99 ppm; 3.30 A): 1 out of 2 assignments used, quality = 0.96: H GLY 110 + HA PRO 109 OK 96 97 100 100 3.5-3.6 560=93, 1255/2.3=43...(13) H GLU 113 - HA PRO 109 far 0 100 0 - 7.0-8.3 Violated in 20 structures by 0.26 A. Peak 3694 from c13no.peaks (8.94, 1.89, 32.18 ppm; 4.99 A): 2 out of 3 assignments used, quality = 0.96: H GLY 110 + HB3 PRO 109 OK 85 85 100 100 2.0-3.4 4.1=100 H GLU 113 + HB3 PRO 109 OK 74 98 80 95 5.1-6.7 543/1283=64...(5) H VAL 88 - HB3 PRO 109 far 0 78 0 - 9.6-11.3 Violated in 0 structures by 0.00 A. Peak 3695 from c13no.peaks (8.93, 1.99, 32.18 ppm; 5.09 A): 1 out of 2 assignments used, quality = 0.97: H GLY 110 + HB2 PRO 109 OK 97 97 100 100 3.4-4.2 4.1=100 H GLU 113 - HB2 PRO 109 far 0 100 0 - 6.4-7.7 Violated in 0 structures by 0.00 A. Peak 3698 from c13no.peaks (7.97, 1.75, 28.28 ppm; 4.92 A): 1 out of 3 assignments used, quality = 0.78: H ALA 115 + HG3 PRO 109 OK 78 78 100 100 3.9-5.1 3704/2.3=91, 3.0/3887=81...(20) H VAL 104 - HG3 PRO 109 far 0 100 0 - 5.9-8.6 H GLY 121 - HG3 PRO 109 far 0 100 0 - 9.9-12.0 Violated in 1 structures by 0.02 A. Peak 3699 from c13no.peaks (7.98, 2.10, 28.28 ppm; 4.42 A): 0 out of 5 assignments used, quality = 0.00: H VAL 104 - HG2 PRO 109 far 10 97 10 - 4.9-8.8 H VAL 104 - HG3 PRO 97 far 0 95 0 - 6.8-9.3 H ARG 124 - HG3 PRO 97 far 0 69 0 - 7.2-10.0 H GLY 121 - HG3 PRO 97 far 0 95 0 - 9.7-11.1 H GLY 121 - HG2 PRO 109 far 0 97 0 - 9.8-12.3 Violated in 20 structures by 1.96 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 2.2-2.3 1261=100, 553/2.3=92...(15) HE21 GLN 107 - HB3 PRO 109 poor 18 65 43 65 4.5-7.5 3702/1.8=23...(6) H GLN 107 - HB3 PRO 109 far 0 100 0 - 7.4-8.7 Violated in 0 structures by 0.00 A. Peak 3701 from c13no.peaks (7.96, 1.89, 32.18 ppm; 4.43 A): 1 out of 2 assignments used, quality = 0.95: H ALA 115 + HB3 PRO 109 OK 95 95 100 100 2.1-3.3 3704/1.8=93, 1283=89...(19) H VAL 104 - HB3 PRO 109 far 0 99 0 - 7.4-9.5 Violated in 0 structures by 0.00 A. Peak 3702 from c13no.peaks (7.46, 1.99, 32.18 ppm; 4.94 A): 2 out of 3 assignments used, quality = 1.00: H SER 111 + HB2 PRO 109 OK 100 100 100 100 3.9-4.0 1261/1.8=97, 553/2.3=92...(11) HE21 GLN 107 + HB2 PRO 109 OK 40 65 85 72 2.9-5.9 3915/3689=26...(8) H GLN 107 - HB2 PRO 109 far 0 100 0 - 6.2-7.4 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 2.1-3.3 3704/1.8=93, 1283=89...(19) H VAL 104 - HB3 PRO 109 far 0 99 0 - 7.4-9.5 Violated in 0 structures by 0.00 A. Peak 3704 from c13no.peaks (7.96, 1.99, 32.18 ppm; 3.67 A): 1 out of 6 assignments used, quality = 0.94: H ALA 115 + HB2 PRO 109 OK 94 95 100 100 2.7-3.8 1283/1.8=74, 573/2.3=46...(18) H GLY 128 - HB3 PRO 126 far 2 78 3 - 4.4-7.9 H VAL 104 - HB2 PRO 109 far 0 99 0 - 6.2-8.3 H GLY 121 - HB3 PRO 126 far 0 97 0 - 8.3-14.5 H VAL 104 - HB3 PRO 126 far 0 97 0 - 9.1-19.0 H GLY 121 - HB2 PRO 109 far 0 99 0 - 9.1-9.8 Violated in 1 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 = 0.97: H ARG 108 + HD2 PRO 109 OK 97 100 100 97 2.0-3.1 4.8=86, 1247/2.3=57...(8) 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 3.6-4.8 529/1.8=98, 491/3706=78...(4) H SER 111 + HD2 PRO 109 OK 95 95 100 100 5.2-5.9 1261/3.0=88, 1262/2.3=88...(9) HE21 GLN 107 + HD2 PRO 109 OK 74 85 100 88 1.9-4.8 3915/3939=46...(8) Violated in 0 structures by 0.00 A. Peak 3708 from c13no.peaks (7.47, 3.60, 50.60 ppm; 5.50 A): 3 out of 3 assignments used, quality = 1.00: H GLN 107 + HD3 PRO 109 OK 100 100 100 100 4.2-5.8 529=97, 491/4.8=75...(6) H SER 111 + HD3 PRO 109 OK 95 95 100 100 4.5-5.6 1261/3.0=88, 1262/2.3=88...(10) HE21 GLN 107 + HD3 PRO 109 OK 74 85 93 94 3.5-6.5 3.8/3616=53, 6.6/529=44...(10) 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 2.9-3.9 4.8=100 Violated in 0 structures by 0.00 A. Peak 3711 from c13no.peaks (4.46, 3.82, 45.43 ppm; 4.17 A): 1 out of 2 assignments used, quality = 0.97: HA PRO 109 + HA2 GLY 110 OK 97 100 100 97 4.6-4.7 3693/3.0=77, 553/3.6=54...(6) HB2 SER 79 - HA2 GLY 110 far 0 95 0 - 8.1-15.5 Violated in 20 structures by 0.45 A. Peak 3712 from c13no.peaks (2.10, 3.82, 45.43 ppm; 5.31 A): 3 out of 5 assignments used, quality = 0.98: QB GLU 114 + HA2 GLY 110 OK 87 89 100 99 4.3-5.3 3857/3.6=78...(7) HG2 PRO 109 + HA2 GLY 110 OK 73 98 75 100 4.5-6.4 3.8/3711=76, 2.3/3714=72...(6) QB GLU 85 + HA2 GLY 110 OK 41 68 78 78 3.9-6.3 3041/3.6=54, 3043/3.0=46 QB GLN 105 - HA2 GLY 110 far 0 100 0 - 8.7-11.9 HB2 PRO 112 - HA2 GLY 110 far 0 100 0 - 9.9-10.0 Violated in 0 structures by 0.00 A. Peak 3713 from c13no.peaks (0.80, 3.82, 45.43 ppm; 4.69 A): 1 out of 2 assignments used, quality = 0.85: QD1 LEU 89 + HA2 GLY 110 OK 85 93 93 98 3.2-6.0 3715/1.8=77, 1264/3.6=72...(5) QD2 LEU 93 - HA2 GLY 110 far 0 100 0 - 6.2-9.0 Violated in 4 structures by 0.10 A. Peak 3714 from c13no.peaks (1.89, 3.82, 45.43 ppm; 5.50 A): 1 out of 4 assignments used, quality = 1.00: HB3 PRO 109 + HA2 GLY 110 OK 100 100 100 100 4.3-4.9 2.3/3711=96, 1261/3.6=87...(9) HB3 PRO 112 - HA2 GLY 110 far 0 89 0 - 9.1-9.4 HB2 LYS 80 - HA2 GLY 110 far 0 87 0 - 9.3-15.0 HB3 GLU 113 - HA2 GLY 110 far 0 65 0 - 9.4-10.6 Violated in 0 structures by 0.00 A. Peak 3715 from c13no.peaks (0.80, 4.28, 45.43 ppm; 4.76 A): 1 out of 2 assignments used, quality = 0.92: QD1 LEU 89 + HA3 GLY 110 OK 92 93 100 98 1.9-5.3 3713/1.8=81, 1264/3.6=74...(4) QD2 LEU 93 - HA3 GLY 110 far 15 100 15 - 5.2-7.9 Violated in 1 structures by 0.03 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 3.1-3.4 3.6=100 H GLN 107 - HA2 GLY 110 far 0 92 0 - 9.7-10.7 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 3.0=100 H GLU 113 - HA2 GLY 110 far 0 99 0 - 7.2-8.3 Violated in 0 structures by 0.00 A. Peak 3719 from c13no.peaks (7.45, 4.28, 45.43 ppm; 4.24 A): 1 out of 2 assignments used, quality = 0.99: H SER 111 + HA3 GLY 110 OK 99 99 100 100 3.0-3.4 3.6=100 H GLN 107 - HA3 GLY 110 far 0 92 0 - 9.3-10.3 Violated in 0 structures by 0.00 A. Peak 3720 from c13no.peaks (8.93, 4.28, 45.43 ppm; 3.67 A): 1 out of 3 assignments used, quality = 0.96: H GLY 110 + HA3 GLY 110 OK 96 96 100 100 2.3-2.4 3.0=100 H GLU 113 - HA3 GLY 110 far 0 100 0 - 7.5-8.6 H VAL 88 - HA3 GLY 110 far 0 60 0 - 7.9-10.5 Violated in 0 structures by 0.00 A. Peak 3721 from c13no.peaks (4.31, 3.99, 64.83 ppm; 3.30 A): 1 out of 3 assignments used, quality = 1.00: HB2 SER 111 + HB3 SER 111 OK 100 100 100 100 1.8-1.8 1.8=100 HA3 GLY 110 - HB3 SER 111 far 0 60 0 - 4.7-6.0 HA ARG 108 - HB3 SER 111 far 0 99 0 - 8.6-10.7 Violated in 0 structures by 0.00 A. Peak 3722 from c13no.peaks (3.84, 3.99, 64.83 ppm; 3.88 A): 0 out of 2 assignments used, quality = 0.00: HA2 GLY 110 - HB3 SER 111 poor 16 76 45 46 3.9-5.5 ~559=21, 3.0/3725=13...(5) HA GLU 81 - HB3 SER 111 lone 3 98 38 7 2.1-7.9 3728/1.8=6 Violated in 11 structures by 0.34 A. Peak 3723 from c13no.peaks (5.02, 3.99, 64.83 ppm; 3.77 A): 1 out of 1 assignment used, quality = 1.00: HA SER 111 + HB3 SER 111 OK 100 100 100 100 2.2-3.0 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 1 assignment used, quality = 1.00: H SER 111 + HB3 SER 111 OK 100 100 100 100 2.6-4.0 3.8=100 Violated in 0 structures by 0.00 A. Peak 3725 from c13no.peaks (8.93, 3.99, 64.83 ppm; 4.66 A): 2 out of 3 assignments used, quality = 1.00: H GLU 113 + HB3 SER 111 OK 100 100 100 100 2.2-4.3 550/1.8=93, 545/3.0=66...(12) H GLY 110 + HB3 SER 111 OK 42 96 45 98 5.0-6.5 537/3.8=74, 3.0/3722=66...(8) H VAL 88 - HB3 SER 111 far 0 60 0 - 6.8-10.0 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 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3727 from c13no.peaks (4.00, 4.31, 64.83 ppm; 3.34 A): 1 out of 3 assignments used, quality = 1.00: HB3 SER 111 + HB2 SER 111 OK 100 100 100 100 1.8-1.8 1.8=100 HA PRO 112 - HB2 SER 111 far 0 90 0 - 4.6-5.9 HB3 SER 79 - HB2 SER 111 far 0 100 0 - 8.2-13.5 Violated in 0 structures by 0.00 A. Peak 3728 from c13no.peaks (3.83, 4.31, 64.83 ppm; 4.03 A): 1 out of 3 assignments used, quality = 0.60: HD3 PRO 112 + HB2 SER 111 OK 60 60 100 100 3.1-4.6 1.8/3734=76, 4.9=57...(15) HA2 GLY 110 - HB2 SER 111 far 16 90 18 - 3.9-5.8 HA GLU 81 - HB2 SER 111 lone 5 100 35 13 2.2-7.8 3722/1.8=12, 3730/3.0=1 Violated in 6 structures by 0.10 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 2.2-3.0 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 - 8.3-9.5 Violated in 0 structures by 0.00 A. Peak 3730 from c13no.peaks (3.82, 5.02, 55.78 ppm; 3.75 A): 2 out of 7 assignments used, quality = 0.96: HD3 PRO 112 + HA SER 111 OK 95 95 100 100 2.3-2.5 3.8=98, 1.8/3732=77...(17) HA2 GLY 110 + HA SER 111 OK 27 100 33 82 4.5-4.8 3713/3737=35, 3.0/559=31...(6) HA GLU 81 - HA SER 111 lone 2 93 28 9 3.1-7.2 3722/3.0=5, 3728/3.0=3 HA ARG 66 - HA SER 111 far 0 85 0 - 6.8-9.8 HA GLU 113 - HA SER 111 far 0 81 0 - 6.8-7.2 HA LYS 80 - HA SER 111 far 0 60 0 - 7.1-11.4 HA VAL 104 - HA SER 111 far 0 78 0 - 9.8-11.8 Violated in 0 structures by 0.00 A. Peak 3731 from c13no.peaks (3.99, 5.02, 55.78 ppm; 3.73 A): 2 out of 6 assignments used, quality = 1.00: HB3 SER 111 + HA SER 111 OK 100 100 100 100 2.2-3.0 3.0=100 HA PRO 112 + HA SER 111 OK 95 98 100 97 4.4-4.4 3.6/3732=50, 4.8=46...(9) HB3 SER 79 - HA SER 111 far 0 99 0 - 8.9-12.7 HA PHE 92 - HA SER 111 far 0 100 0 - 8.9-10.5 HA GLN 105 - HA SER 111 far 0 92 0 - 9.7-12.4 HA GLN 91 - HA SER 111 far 0 85 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 3732 from c13no.peaks (4.13, 5.02, 55.78 ppm; 3.61 A): 1 out of 1 assignment used, quality = 1.00: HD2 PRO 112 + HA SER 111 OK 100 100 100 100 2.4-2.7 3.8=88, 1.8/3730=53...(16) 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 2 assignments used, quality = 0.99: HD2 PRO 112 + HB3 SER 111 OK 99 99 100 100 1.9-3.7 3763/1.8=69, 3732/3.0=63...(14) HA ALA 63 - HB3 SER 111 far 0 73 0 - 9.2-12.9 Violated in 0 structures by 0.00 A. Peak 3734 from c13no.peaks (4.14, 4.31, 64.83 ppm; 4.00 A): 1 out of 1 assignment used, quality = 0.99: HD2 PRO 112 + HB2 SER 111 OK 99 99 100 100 1.9-3.5 3763=87, 1.8/3728=68...(14) 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 2.9-3.9 3.8=100 Violated in 0 structures by 0.00 A. Peak 3736 from c13no.peaks (8.93, 4.31, 64.83 ppm; 4.46 A): 1 out of 3 assignments used, quality = 1.00: H GLU 113 + HB2 SER 111 OK 100 100 100 100 2.2-4.3 550=100, 545/3.0=61...(6) H GLY 110 - HB2 SER 111 far 14 96 15 - 5.2-6.4 H VAL 88 - HB2 SER 111 far 0 60 0 - 6.5-9.7 Violated in 0 structures by 0.00 A. Peak 3737 from c13no.peaks (0.80, 5.02, 55.78 ppm; 3.83 A): 1 out of 2 assignments used, quality = 0.90: QD1 LEU 89 + HA SER 111 OK 90 92 100 98 1.7-4.4 3193=76, 1264/3.0=59...(7) QD2 LEU 93 - HA SER 111 far 0 100 0 - 4.9-9.2 Violated in 2 structures by 0.04 A. Peak 3738 from c13no.peaks (2.10, 3.99, 64.83 ppm; 5.19 A): 4 out of 5 assignments used, quality = 0.97: QB GLU 114 + HB3 SER 111 OK 87 95 100 92 2.0-5.6 3857/3.8=78, ~572=37...(5) QB GLU 85 + HB3 SER 111 OK 52 78 98 68 1.9-5.9 3041/3.8=58...(5) HB2 PRO 112 + HB3 SER 111 OK 45 100 45 100 5.1-7.0 3.0/3733=87, ~3734=64...(15) HG2 PRO 109 + HB3 SER 111 OK 20 100 23 90 5.8-8.1 ~3740=60, 2.3/3739=51...(5) QB PRO 75 - HB3 SER 111 far 0 96 0 - 7.2-12.3 Violated in 0 structures by 0.00 A. Peak 3739 from c13no.peaks (1.89, 3.99, 64.83 ppm; 4.81 A): 2 out of 4 assignments used, quality = 0.65: HB3 PRO 109 + HB3 SER 111 OK 50 99 55 92 4.4-6.1 1261/3.8=69, 3740/1.8=42...(6) HB3 PRO 112 + HB3 SER 111 OK 30 93 33 100 5.2-6.9 3.0/3733=80, ~3734=56...(15) HB2 LYS 80 - HB3 SER 111 far 4 81 5 - 4.7-12.0 HB3 GLU 113 - HB3 SER 111 far 2 73 3 - 5.0-6.6 Violated in 10 structures by 0.17 A. Peak 3740 from c13no.peaks (1.87, 4.31, 64.83 ppm; 5.00 A): 1 out of 3 assignments used, quality = 0.78: HB3 PRO 109 + HB2 SER 111 OK 78 92 100 85 4.4-5.8 1261/554=70, 3739/1.8=29...(4) HB2 LYS 80 - HB2 SER 111 far 5 100 5 - 5.2-11.5 QB ARG 66 - HB2 SER 111 far 2 97 3 - 5.1-8.7 Violated in 6 structures by 0.20 A. Peak 3741 from c13no.peaks (2.27, 3.98, 66.42 ppm; 4.85 A): 1 out of 6 assignments used, quality = 0.51: HB2 LEU 89 + HA PRO 112 OK 51 100 53 96 3.2-6.6 3.1/3744=88, 3758/3.6=27...(7) HG3 GLU 85 - HA PRO 112 far 7 99 8 - 5.6-8.6 HG3 GLU 114 - HA PRO 112 far 0 100 0 - 6.0-7.3 HB VAL 119 - HA PRO 112 far 0 100 0 - 7.5-10.5 HG2 PRO 58 - HA PRO 112 far 0 99 0 - 8.3-9.3 HB2 GLN 64 - HA PRO 112 far 0 90 0 - 9.6-12.0 Violated in 18 structures by 1.11 A. Peak 3742 from c13no.peaks (1.40, 3.98, 66.42 ppm; 3.56 A): 2 out of 2 assignments used, quality = 0.98: QB ALA 115 + HA PRO 112 OK 97 100 100 97 2.4-3.1 1680/3744=55...(10) HG LEU 62 + HA PRO 112 OK 34 99 35 100 2.7-4.9 2.1/3746=49, 2.1/3745=46...(19) Violated in 0 structures by 0.00 A. Peak 3743 from c13no.peaks (0.90, 3.98, 66.42 ppm; 4.37 A): 1 out of 8 assignments used, quality = 1.00: QG1 VAL 88 + HA PRO 112 OK 100 100 100 100 2.6-3.7 3796/2.3=80, 3794/2.3=79...(13) QD1 LEU 93 - HA PRO 112 far 2 60 3 - 5.1-8.0 QD1 LEU 118 - HA PRO 112 far 0 68 0 - 6.1-7.0 QD2 LEU 118 - HA PRO 112 far 0 98 0 - 6.4-7.6 HB3 LEU 96 - HA PRO 112 far 0 93 0 - 8.4-10.8 QG2 ILE 100 - HA PRO 112 far 0 99 0 - 8.4-10.8 QD2 LEU 86 - HA PRO 112 far 0 90 0 - 8.8-10.6 QD1 ILE 100 - HA PRO 112 far 0 68 0 - 8.9-11.9 Violated in 0 structures by 0.00 A. Peak 3744 from c13no.peaks (0.75, 3.98, 66.42 ppm; 3.38 A): 1 out of 4 assignments used, quality = 0.74: QD2 LEU 89 + HA PRO 112 OK 74 90 90 91 1.8-5.1 1680/3742=34...(11) QD1 LEU 65 - HA PRO 112 far 3 100 3 - 4.2-6.2 QD1 LEU 87 - HA PRO 112 far 0 93 0 - 6.7-9.8 QD1 LEU 84 - HA PRO 112 far 0 93 0 - 8.2-10.3 Violated in 6 structures by 0.26 A. Peak 3745 from c13no.peaks (0.50, 3.98, 66.42 ppm; 4.48 A): 1 out of 1 assignment used, quality = 0.85: QD1 LEU 62 + HA PRO 112 OK 85 85 100 100 2.5-3.8 3792/2.3=81, 2.1/3746=77...(24) Violated in 0 structures by 0.00 A. Peak 3746 from c13no.peaks (0.28, 3.98, 66.42 ppm; 4.33 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 62 + HA PRO 112 OK 100 100 100 100 1.7-2.7 8210/2.3=87, 3751/2.3=71...(28) QD1 LEU 73 - HA PRO 112 far 0 100 0 - 9.0-11.3 Violated in 0 structures by 0.00 A. Peak 3747 from c13no.peaks (0.28, 1.82, 28.60 ppm; 4.18 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 62 + HG3 PRO 112 OK 100 100 100 100 2.9-4.2 8213/2.3=85, 8210/2.3=83...(20) QD1 LEU 73 - HG3 PRO 112 far 0 100 0 - 7.4-9.9 Violated in 1 structures by 0.00 A. Peak 3748 from c13no.peaks (0.50, 1.82, 28.60 ppm; 4.57 A): 1 out of 1 assignment used, quality = 0.83: QD1 LEU 62 + HG3 PRO 112 OK 83 85 98 100 3.0-5.3 2.1/3747=83, 3792/2.3=83...(18) Violated in 13 structures by 0.26 A. Peak 3749 from c13no.peaks (0.28, 2.54, 28.60 ppm; 4.88 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 62 + HG2 PRO 112 OK 100 100 100 100 3.4-3.9 8213/2.3=97, 8210/2.3=96...(21) QD1 LEU 73 - HG2 PRO 112 far 0 100 0 - 6.1-8.8 Violated in 0 structures by 0.00 A. Peak 3750 from c13no.peaks (0.49, 2.54, 28.60 ppm; 5.09 A): 1 out of 2 assignments used, quality = 0.96: QD1 LEU 62 + HG2 PRO 112 OK 96 96 100 100 3.9-5.8 3792/2.3=91, 3791/2.3=90...(17) Violated in 12 structures by 0.25 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 1.7-2.1 8210/1.8=94, 8213/3.0=78...(28) QD1 LEU 73 - HB3 PRO 112 far 0 100 0 - 7.3-10.0 Violated in 0 structures by 0.00 A. Peak 3752 from c13no.peaks (0.28, 2.10, 32.80 ppm; 3.96 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 62 + HB2 PRO 112 OK 100 100 100 100 1.5-2.4 2266=100, 2.1/3792=70...(26) HB3 ARG 44 - HB3 PRO 38 far 0 79 0 - 7.2-12.3 QD1 LEU 73 - HB2 PRO 112 far 0 100 0 - 8.0-10.9 Violated in 0 structures by 0.00 A. Peak 3753 from c13no.peaks (0.79, 3.81, 51.57 ppm; 4.54 A): 1 out of 4 assignments used, quality = 0.65: QD1 LEU 89 + HD3 PRO 112 OK 65 68 95 100 1.8-5.5 3775/1.8=74, 3737/3.8=60...(12) QD2 LEU 93 - HD3 PRO 112 far 5 99 5 - 5.1-9.7 HG LEU 73 - HD3 PRO 112 far 0 100 0 - 8.7-12.1 Violated in 3 structures by 0.08 A. Peak 3754 from c13no.peaks (1.34, 3.81, 51.57 ppm; 5.16 A): 2 out of 5 assignments used, quality = 0.89: HB3 LEU 89 + HD3 PRO 112 OK 82 100 83 100 1.8-6.3 3.1/3753=77, 1.8/3758=62...(12) HB3 LEU 62 + HD3 PRO 112 OK 37 78 48 100 5.6-8.4 3.1/8213=76, ~3747=53...(21) HB3 LEU 65 - HD3 PRO 112 far 7 95 8 - 5.5-7.2 HB3 LEU 86 - HD3 PRO 112 far 0 100 0 - 6.6-9.2 Violated in 9 structures by 0.07 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 3.0-3.0 2.3=100 HG LEU 84 - HD3 PRO 112 far 0 99 0 - 5.4-8.6 HG LEU 87 - HD3 PRO 112 far 0 87 0 - 7.0-9.8 HG LEU 86 - HD3 PRO 112 far 0 81 0 - 7.2-10.2 HG2 GLN 91 - HD3 PRO 112 far 0 97 0 - 7.6-11.0 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 5 assignments used, quality = 0.98: HB3 PRO 112 + HD3 PRO 112 OK 98 98 100 100 3.0-3.0 3.0=100 HB2 LYS 80 - HD3 PRO 112 far 5 68 8 - 5.0-9.9 HB3 PRO 109 - HD3 PRO 112 far 0 95 0 - 6.2-6.6 HB3 GLU 113 - HD3 PRO 112 far 0 85 0 - 7.3-7.4 QB ALA 61 - HD3 PRO 112 far 0 99 0 - 8.8-10.0 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 2.3-2.3 2.3=100 HB3 CYS 69 - HD3 PRO 112 far 0 87 0 - 6.7-9.6 HG2 GLN 59 - HD3 PRO 112 far 0 73 0 - 9.8-13.5 Violated in 0 structures by 0.00 A. Peak 3758 from c13no.peaks (2.29, 3.81, 51.57 ppm; 4.77 A): 2 out of 3 assignments used, quality = 0.71: HB2 LEU 89 + HD3 PRO 112 OK 60 78 78 99 2.3-6.1 3.1/3753=68, 1.8/3754=48...(11) HG3 GLU 85 + HD3 PRO 112 OK 26 60 83 52 2.7-5.7 3036/4.8=29...(6) HG3 GLU 114 - HD3 PRO 112 far 0 87 0 - 6.3-8.5 Violated in 6 structures by 0.19 A. Peak 3759 from c13no.peaks (2.05, 3.81, 51.57 ppm; 4.32 A): 0 out of 1 assignment used, quality = 0.00: HB3 PRO 58 - HD3 PRO 112 far 0 73 0 - 9.5-11.3 Violated in 20 structures by 6.40 A. Peak 3760 from c13no.peaks (3.81, 4.13, 51.57 ppm; 3.62 A): 1 out of 7 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 81 - HD2 PRO 112 lone 1 76 38 3 2.4-6.2 3728/3734=1 HA ARG 66 - HD2 PRO 112 far 0 97 0 - 5.0-8.1 HA GLU 113 - HD2 PRO 112 far 0 96 0 - 5.4-5.5 HA LYS 80 - HD2 PRO 112 far 0 83 0 - 6.0-10.2 HA2 GLY 110 - HD2 PRO 112 far 0 98 0 - 6.8-6.9 HA LEU 62 - HD2 PRO 112 far 0 60 0 - 7.4-8.6 Violated in 0 structures by 0.00 A. Peak 3761 from c13no.peaks (4.13, 3.81, 51.57 ppm; 3.65 A): 1 out of 1 assignment used, quality = 1.00: HD2 PRO 112 + HD3 PRO 112 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3762 from c13no.peaks (4.30, 3.81, 51.57 ppm; 4.45 A): 1 out of 2 assignments used, quality = 0.98: HB2 SER 111 + HD3 PRO 112 OK 98 98 100 100 3.1-4.6 3734/1.8=86, 4.9=77...(15) HA3 GLY 110 - HD3 PRO 112 far 0 83 0 - 6.4-6.9 Violated in 3 structures by 0.01 A. Peak 3763 from c13no.peaks (4.31, 4.13, 51.57 ppm; 4.18 A): 1 out of 2 assignments used, quality = 1.00: HB2 SER 111 + HD2 PRO 112 OK 100 100 100 100 1.9-3.5 3734=99, 1.8/3733=80...(14) HA3 GLY 110 - HD2 PRO 112 far 0 65 0 - 6.9-7.0 Violated in 0 structures by 0.00 A. Peak 3764 from c13no.peaks (5.03, 3.81, 51.57 ppm; 3.93 A): 1 out of 1 assignment used, quality = 0.99: HA SER 111 + HD3 PRO 112 OK 99 99 100 100 2.3-2.5 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 2.4-2.7 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 4.5-4.8 3732/2.3=86, 3767/1.8=68...(16) Violated in 0 structures by 0.00 A. Peak 3767 from c13no.peaks (5.02, 2.54, 28.60 ppm; 4.86 A): 1 out of 1 assignment used, quality = 1.00: HA SER 111 + HG2 PRO 112 OK 100 100 100 100 4.5-4.7 3732/2.3=95, 3730/2.3=71...(16) 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 97 97 100 100 1.9-3.7 3733=96, 1.8/3734=79...(14) HB3 SER 79 - HD2 PRO 112 far 0 95 0 - 8.0-12.4 HA GLN 59 - HD2 PRO 112 far 0 63 0 - 8.9-10.4 HA PHE 92 - HD2 PRO 112 far 0 98 0 - 9.1-10.8 HD2 PRO 75 - HD2 PRO 112 far 0 90 0 - 10.0-13.7 Violated in 0 structures by 0.00 A. Peak 3769 from c13no.peaks (3.98, 3.81, 51.57 ppm; 4.16 A): 2 out of 6 assignments used, quality = 1.00: HA PRO 112 + HD3 PRO 112 OK 100 100 100 100 3.6-3.6 3.6=100 HB3 SER 111 + HD3 PRO 112 OK 97 97 100 100 3.1-4.7 3733/1.8=79, 1.8/3762=69...(14) HA PHE 92 - HD3 PRO 112 far 0 98 0 - 7.7-9.4 HA GLN 91 - HD3 PRO 112 far 0 93 0 - 8.9-11.1 HB3 SER 79 - HD3 PRO 112 far 0 95 0 - 8.9-12.6 HA GLN 59 - HD3 PRO 112 far 0 63 0 - 9.2-10.6 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 2 assignments used, quality = 1.00: HG2 PRO 112 + HD2 PRO 112 OK 100 100 100 100 2.7-2.7 2.3=100 HB3 CYS 69 - HD2 PRO 112 far 0 71 0 - 7.9-10.9 Violated in 0 structures by 0.00 A. Peak 3771 from c13no.peaks (2.04, 4.13, 51.57 ppm; 4.47 A): 1 out of 1 assignment used, quality = 0.53: HB2 GLU 113 + HD2 PRO 112 OK 53 65 100 81 4.2-4.7 1268/549=72, ~3780=21, ~3801=13 Violated in 15 structures by 0.09 A. Peak 3772 from c13no.peaks (1.83, 4.13, 51.57 ppm; 4.29 A): 1 out of 5 assignments used, quality = 1.00: HG3 PRO 112 + HD2 PRO 112 OK 100 100 100 100 2.3-2.3 2.3=100 HG LEU 84 - HD2 PRO 112 far 0 99 0 - 5.8-9.1 HG LEU 86 - HD2 PRO 112 far 0 81 0 - 8.2-11.4 HG LEU 87 - HD2 PRO 112 far 0 87 0 - 8.2-11.4 HG2 GLN 91 - HD2 PRO 112 far 0 97 0 - 9.3-12.6 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 5 assignments used, quality = 0.98: HB3 PRO 112 + HD2 PRO 112 OK 98 98 100 100 3.9-3.9 3.0=100 HB2 LYS 80 - HD2 PRO 112 far 5 68 8 - 4.2-9.4 HB3 GLU 113 - HD2 PRO 112 far 0 85 0 - 5.9-6.0 HB3 PRO 109 - HD2 PRO 112 far 0 95 0 - 6.0-6.6 QB ALA 61 - HD2 PRO 112 far 0 99 0 - 9.4-10.6 Violated in 0 structures by 0.00 A. Peak 3774 from c13no.peaks (1.33, 4.13, 51.57 ppm; 5.30 A): 2 out of 5 assignments used, quality = 0.69: HB3 LEU 89 + HD2 PRO 112 OK 59 100 60 99 3.2-7.5 3.1/3775=77, ~3753=59...(7) HB3 LEU 62 + HD2 PRO 112 OK 23 92 25 100 5.7-8.4 ~8213=70, ~3747=56...(20) HB3 LEU 65 - HD2 PRO 112 far 0 83 0 - 6.4-8.3 HB3 LEU 86 - HD2 PRO 112 far 0 98 0 - 7.4-10.6 Violated in 10 structures by 0.25 A. Peak 3775 from c13no.peaks (0.79, 4.13, 51.57 ppm; 4.70 A): 1 out of 4 assignments used, quality = 0.54: QD1 LEU 89 + HD2 PRO 112 OK 54 68 80 100 3.1-6.4 3753/1.8=82...(9) QD2 LEU 93 - HD2 PRO 112 far 0 99 0 - 6.0-10.6 HG LEU 73 - HD2 PRO 112 far 0 100 0 - 9.2-13.4 Violated in 7 structures by 0.26 A. Peak 3776 from c13no.peaks (0.75, 1.82, 28.60 ppm; 3.34 A): 0 out of 4 assignments used, quality = 0.00: QD2 LEU 89 - HG3 PRO 112 far 0 90 0 - 4.3-7.5 QD1 LEU 65 - HG3 PRO 112 far 0 100 0 - 5.3-7.0 QD1 LEU 84 - HG3 PRO 112 far 0 93 0 - 5.9-8.3 QD1 LEU 87 - HG3 PRO 112 far 0 93 0 - 6.1-9.7 Violated in 20 structures by 1.70 A. Peak 3777 from c13no.peaks (0.90, 1.82, 28.60 ppm; 3.65 A): 1 out of 5 assignments used, quality = 1.00: QG1 VAL 88 + HG3 PRO 112 OK 100 100 100 100 3.0-3.6 3796/2.3=59, 3794/2.3=58...(15) QD2 LEU 86 - HG3 PRO 112 far 0 90 0 - 7.5-10.9 QD1 LEU 93 - HG3 PRO 112 far 0 60 0 - 7.8-10.9 QD1 LEU 118 - HG3 PRO 112 far 0 68 0 - 8.8-9.4 QD2 LEU 118 - HG3 PRO 112 far 0 98 0 - 9.0-9.6 Violated in 0 structures by 0.00 A. Peak 3778 from c13no.peaks (1.12, 1.82, 28.60 ppm; 4.28 A): 1 out of 2 assignments used, quality = 0.99: QG2 VAL 88 + HG3 PRO 112 OK 99 99 100 100 4.0-4.9 3149/1.8=91, 2.1/3777=86...(11) QG1 VAL 119 - HG3 PRO 112 far 0 68 0 - 8.7-10.3 Violated in 17 structures by 0.30 A. Peak 3779 from c13no.peaks (1.36, 1.82, 28.60 ppm; 4.13 A): 0 out of 4 assignments used, quality = 0.00: HG LEU 62 - HG3 PRO 112 far 9 63 15 - 3.7-7.0 HB3 LEU 65 - HG3 PRO 112 far 2 90 3 - 4.8-7.3 HB3 LEU 86 - HG3 PRO 112 far 0 65 0 - 8.5-11.8 HB3 LEU 93 - HG3 PRO 112 far 0 100 0 - 9.3-13.4 Violated in 20 structures by 1.60 A. Peak 3780 from c13no.peaks (3.81, 1.82, 28.60 ppm; 3.67 A): 2 out of 7 assignments used, quality = 1.00: HD3 PRO 112 + HG3 PRO 112 OK 100 100 100 100 3.0-3.0 2.3=100 HA GLU 113 + HG3 PRO 112 OK 91 96 100 95 4.2-4.4 3.0/3814=40...(12) HA GLU 81 - HG3 PRO 112 far 11 76 15 - 2.3-7.6 HA ARG 66 - HG3 PRO 112 far 2 97 3 - 4.1-6.9 HA LEU 62 - HG3 PRO 112 far 0 60 0 - 5.7-6.9 HA LYS 80 - HG3 PRO 112 far 0 83 0 - 6.6-10.5 HA2 GLY 110 - HG3 PRO 112 far 0 98 0 - 8.9-9.1 Violated in 0 structures by 0.00 A. Peak 3781 from c13no.peaks (4.13, 1.82, 28.60 ppm; 3.87 A): 1 out of 2 assignments used, quality = 1.00: HD2 PRO 112 + HG3 PRO 112 OK 100 100 100 100 2.3-2.3 2.3=100 HA GLN 64 - HG3 PRO 112 far 0 93 0 - 8.1-11.2 Violated in 0 structures by 0.00 A. Peak 3782 from c13no.peaks (3.81, 2.54, 28.60 ppm; 4.00 A): 2 out of 7 assignments used, quality = 1.00: HD3 PRO 112 + HG2 PRO 112 OK 100 100 100 100 2.3-2.3 2.3=100 HA ARG 66 + HG2 PRO 112 OK 40 97 53 79 2.8-5.6 2429/3149=59...(4) HA GLU 81 - HG2 PRO 112 poor 15 76 20 - 2.3-7.2 HA LEU 62 - HG2 PRO 112 far 0 60 0 - 5.3-6.4 HA GLU 113 - HG2 PRO 112 far 0 96 0 - 5.8-6.0 HA LYS 80 - HG2 PRO 112 far 0 83 0 - 6.1-9.6 HA2 GLY 110 - HG2 PRO 112 far 0 98 0 - 9.1-9.3 Violated in 0 structures by 0.00 A. Peak 3783 from c13no.peaks (4.13, 2.54, 28.60 ppm; 3.95 A): 1 out of 2 assignments used, quality = 1.00: HD2 PRO 112 + HG2 PRO 112 OK 100 100 100 100 2.7-2.7 2.3=100 HA GLN 64 - HG2 PRO 112 far 0 93 0 - 7.8-10.6 Violated in 0 structures by 0.00 A. Peak 3784 from c13no.peaks (2.10, 2.54, 28.60 ppm; 3.66 A): 1 out of 8 assignments used, quality = 1.00: HB2 PRO 112 + HG2 PRO 112 OK 100 100 100 100 2.7-2.7 2.3=100 QB GLU 85 - HG2 PRO 112 poor 10 81 43 30 2.9-6.2 3033/3789=19, ~3758=8...(5) QB PRO 75 - HG2 PRO 112 far 0 95 0 - 6.5-10.3 QB GLU 67 - HG2 PRO 112 far 0 83 0 - 6.8-9.2 QB GLU 114 - HG2 PRO 112 far 0 96 0 - 6.9-8.1 HG2 PRO 109 - HG2 PRO 112 far 0 100 0 - 8.4-9.8 HB3 PRO 58 - HG2 PRO 112 far 0 65 0 - 8.9-11.0 QB GLN 59 - HG2 PRO 112 far 0 99 0 - 8.9-10.5 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 5 assignments used, quality = 0.98: HB3 PRO 112 + HG2 PRO 112 OK 98 98 100 100 2.3-2.3 2.3=100 HB2 LYS 80 - HG2 PRO 112 far 0 68 0 - 4.6-8.9 HB3 GLU 113 - HG2 PRO 112 far 0 85 0 - 6.7-7.1 HB3 PRO 109 - HG2 PRO 112 far 0 95 0 - 7.8-8.4 QB ALA 61 - HG2 PRO 112 far 0 99 0 - 7.9-9.1 Violated in 0 structures by 0.00 A. Peak 3786 from c13no.peaks (1.83, 2.54, 28.60 ppm; 3.34 A): 1 out of 5 assignments used, quality = 1.00: HG3 PRO 112 + HG2 PRO 112 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 84 - HG2 PRO 112 far 0 99 0 - 4.8-7.7 HG LEU 87 - HG2 PRO 112 far 0 87 0 - 7.0-9.9 HG2 GLN 91 - HG2 PRO 112 far 0 97 0 - 7.7-10.8 HG LEU 86 - HG2 PRO 112 far 0 81 0 - 7.8-11.6 Violated in 0 structures by 0.00 A. Peak 3787 from c13no.peaks (1.36, 2.54, 28.60 ppm; 4.41 A): 2 out of 5 assignments used, quality = 0.53: HB3 LEU 89 + HG2 PRO 112 OK 33 71 50 94 3.5-8.2 4.0/3811=48, ~3753=36...(9) HB3 LEU 65 + HG2 PRO 112 OK 29 98 38 79 3.9-6.0 2364/3789=46...(5) HB3 LEU 86 - HG2 PRO 112 far 0 83 0 - 7.4-10.3 HB3 LEU 93 - HG2 PRO 112 far 0 97 0 - 8.5-12.7 Violated in 14 structures by 0.50 A. Peak 3788 from c13no.peaks (1.12, 2.54, 28.60 ppm; 4.99 A): 1 out of 3 assignments used, quality = 0.99: QG2 VAL 88 + HG2 PRO 112 OK 99 99 100 100 2.4-3.5 3149=99, 3778/1.8=94...(14) QG1 VAL 119 - HG2 PRO 112 far 0 68 0 - 9.0-10.7 Violated in 0 structures by 0.00 A. Peak 3789 from c13no.peaks (0.90, 2.54, 28.60 ppm; 4.27 A): 1 out of 6 assignments used, quality = 1.00: QG1 VAL 88 + HG2 PRO 112 OK 100 100 100 100 1.7-2.6 3777/1.8=90, 2.1/3149=88...(17) QD2 LEU 86 - HG2 PRO 112 far 0 90 0 - 6.3-9.7 QD1 LEU 93 - HG2 PRO 112 far 0 60 0 - 7.4-10.5 QD1 LEU 118 - HG2 PRO 112 far 0 68 0 - 9.4-10.1 QD2 LEU 118 - HG2 PRO 112 far 0 98 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 3790 from c13no.peaks (0.77, 2.54, 28.60 ppm; 4.58 A): 0 out of 6 assignments used, quality = 0.00: QD1 LEU 65 - HG2 PRO 112 far 16 92 18 - 4.4-6.3 QD1 LEU 87 - HG2 PRO 112 far 9 60 15 - 4.6-8.2 QD1 LEU 84 - HG2 PRO 112 far 6 60 10 - 5.3-7.2 QD2 LEU 93 - HG2 PRO 112 far 0 60 0 - 6.2-10.9 HG LEU 73 - HG2 PRO 112 far 0 76 0 - 8.2-11.9 Violated in 19 structures by 0.40 A. Peak 3791 from c13no.peaks (0.49, 1.91, 32.80 ppm; 4.19 A): 1 out of 1 assignment used, quality = 0.96: QD1 LEU 62 + HB3 PRO 112 OK 96 96 100 100 3.1-4.3 3792/1.8=79, 2.1/3751=69...(25) 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 1 assignment used, quality = 0.85: QD1 LEU 62 + HB2 PRO 112 OK 85 85 100 100 1.8-3.6 2.1/2266=81, 3791/1.8=69...(25) Violated in 0 structures by 0.00 A. Peak 3793 from c13no.peaks (0.75, 2.10, 32.80 ppm; 4.08 A): 2 out of 5 assignments used, quality = 0.65: QD1 LEU 65 + HB2 PRO 112 OK 43 100 48 91 3.8-5.4 2361/2266=56...(6) QD2 LEU 89 + HB2 PRO 112 OK 38 90 43 99 3.7-7.2 3744/2.3=83, ~3753=33...(11) QD1 LEU 87 - HB2 PRO 112 far 0 93 0 - 6.2-9.9 QD1 LEU 84 - HB2 PRO 112 far 0 93 0 - 7.3-9.3 QD2 LEU 45 - HB3 PRO 38 far 0 57 0 - 7.9-11.2 Violated in 17 structures by 0.38 A. Peak 3794 from c13no.peaks (0.90, 2.10, 32.80 ppm; 3.96 A): 1 out of 7 assignments used, quality = 1.00: QG1 VAL 88 + HB2 PRO 112 OK 100 100 100 100 2.2-3.2 3796/1.8=76, 3777/2.3=74...(17) QD1 LEU 93 - HB2 PRO 112 far 0 60 0 - 7.3-10.1 QD1 LEU 118 - HB2 PRO 112 far 0 68 0 - 8.2-9.0 QD2 LEU 118 - HB2 PRO 112 far 0 98 0 - 8.4-9.2 QD2 LEU 86 - HB2 PRO 112 far 0 90 0 - 8.4-11.2 QD1 ILE 100 - HB2 PRO 112 far 0 68 0 - 9.9-13.0 QG2 ILE 100 - HB2 PRO 112 far 0 99 0 - 10.0-12.1 Violated in 0 structures by 0.00 A. Peak 3795 from c13no.peaks (0.75, 1.91, 32.80 ppm; 4.30 A): 2 out of 4 assignments used, quality = 0.99: QD1 LEU 65 + HB3 PRO 112 OK 94 100 98 97 3.1-5.1 8282/3796=59...(8) QD2 LEU 89 + HB3 PRO 112 OK 76 90 85 99 2.5-6.1 3744/2.3=89, 3793/1.8=38...(10) QD1 LEU 87 - HB3 PRO 112 far 2 93 3 - 5.1-8.6 QD1 LEU 84 - HB3 PRO 112 far 0 93 0 - 6.6-8.7 Violated in 0 structures by 0.00 A. Peak 3796 from c13no.peaks (0.90, 1.91, 32.80 ppm; 3.92 A): 1 out of 8 assignments used, quality = 1.00: QG1 VAL 88 + HB3 PRO 112 OK 100 100 100 100 1.7-2.0 3794/1.8=74, 3777/2.3=73...(19) QD1 LEU 93 - HB3 PRO 112 far 0 60 0 - 6.2-9.1 QD2 LEU 86 - HB3 PRO 112 far 0 90 0 - 7.5-9.8 QD1 LEU 118 - HB3 PRO 112 far 0 68 0 - 8.0-8.9 QD2 LEU 118 - HB3 PRO 112 far 0 98 0 - 8.3-9.5 HB3 LEU 96 - HB3 PRO 112 far 0 93 0 - 9.4-12.1 QG2 ILE 100 - HB3 PRO 112 far 0 99 0 - 9.9-12.2 QD1 ILE 100 - HB3 PRO 112 far 0 68 0 - 9.9-13.1 Violated in 0 structures by 0.00 A. Peak 3797 from c13no.peaks (1.83, 2.10, 32.80 ppm; 3.26 A): 1 out of 4 assignments used, quality = 1.00: HG3 PRO 112 + HB2 PRO 112 OK 100 100 100 100 2.3-2.3 2.3=100 HG LEU 84 - HB2 PRO 112 far 0 99 0 - 7.2-10.2 HG2 GLN 91 - HB2 PRO 112 far 0 97 0 - 7.8-10.2 HG LEU 87 - HB2 PRO 112 far 0 87 0 - 9.4-11.8 Violated in 0 structures by 0.00 A. Peak 3798 from c13no.peaks (1.91, 2.10, 32.80 ppm; 2.97 A): 1 out of 8 assignments used, quality = 1.00: HB3 PRO 112 + HB2 PRO 112 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 81 - HB2 PRO 112 far 0 68 0 - 5.2-11.6 QB ARG 46 - HB3 PRO 38 far 0 80 0 - 5.5-11.5 HB3 GLU 113 - HB2 PRO 112 far 0 100 0 - 5.6-6.1 QB ALA 61 - HB2 PRO 112 far 0 83 0 - 6.1-7.2 HB3 PRO 109 - HB2 PRO 112 far 0 65 0 - 7.1-7.9 HG LEU 118 - HB2 PRO 112 far 0 81 0 - 8.8-9.5 HB2 LEU 93 - HB2 PRO 112 far 0 89 0 - 9.7-13.0 Violated in 0 structures by 0.00 A. Peak 3799 from c13no.peaks (4.13, 1.91, 32.80 ppm; 4.41 A): 1 out of 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 112 far 0 93 0 - 8.2-10.3 Violated in 0 structures by 0.00 A. Peak 3800 from c13no.peaks (3.81, 1.91, 32.80 ppm; 4.26 A): 2 out of 7 assignments used, quality = 1.00: HD3 PRO 112 + HB3 PRO 112 OK 100 100 100 100 3.0-3.0 3.0=100 HA LEU 62 + HB3 PRO 112 OK 51 60 93 92 3.8-5.1 4.0/3791=51, 4.0/3751=49...(11) HA ARG 66 - HB3 PRO 112 far 17 97 18 - 4.2-6.5 HA GLU 81 - HB3 PRO 112 far 4 76 5 - 4.6-8.8 HA GLU 113 - HB3 PRO 112 far 0 96 0 - 5.5-5.6 HA LYS 80 - HB3 PRO 112 far 0 83 0 - 8.3-11.7 HA2 GLY 110 - HB3 PRO 112 far 0 98 0 - 9.1-9.4 Violated in 0 structures by 0.00 A. Peak 3801 from c13no.peaks (3.81, 2.10, 32.80 ppm; 3.98 A): 3 out of 8 assignments used, quality = 1.00: HD3 PRO 112 + HB2 PRO 112 OK 100 100 100 100 3.9-3.9 3.0=100 HA GLU 113 + HB2 PRO 112 OK 94 96 100 98 4.0-4.2 3837/3792=41...(14) HA LEU 62 + HB2 PRO 112 OK 51 60 95 89 3.6-4.7 4.0/2266=52, 4.0/3792=46...(9) HA GLU 81 - HB2 PRO 112 far 2 76 3 - 4.4-9.5 HA ARG 66 - HB2 PRO 112 far 0 97 0 - 4.9-7.1 HA LYS 80 - HB2 PRO 112 far 0 83 0 - 8.3-12.2 HA2 GLY 110 - HB2 PRO 112 far 0 98 0 - 9.9-10.0 HD3 PRO 58 - HB2 PRO 112 far 0 100 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 3802 from c13no.peaks (4.13, 2.10, 32.80 ppm; 4.15 A): 1 out of 2 assignments used, quality = 1.00: HD2 PRO 112 + HB2 PRO 112 OK 100 100 100 100 4.0-4.0 3.0=100 HA GLN 64 - HB2 PRO 112 far 0 93 0 - 7.4-9.9 Violated in 0 structures by 0.00 A. Peak 3803 from c13no.peaks (7.82, 3.98, 66.42 ppm; 5.20 A): 1 out of 3 assignments used, quality = 0.96: H GLU 114 + HA PRO 112 OK 96 96 100 100 4.1-4.5 535/3.5=85, 534/3804=76...(7) H LEU 118 - HA PRO 112 far 0 90 0 - 7.4-8.1 H ALA 61 - HA PRO 112 far 0 63 0 - 8.9-10.1 Violated in 0 structures by 0.00 A. Peak 3804 from c13no.peaks (7.96, 3.98, 66.42 ppm; 4.33 A): 1 out of 2 assignments used, quality = 0.97: H ALA 115 + HA PRO 112 OK 97 98 100 99 3.3-3.9 1287/3744=66...(9) H VAL 104 - HA PRO 112 far 0 97 0 - 9.7-11.5 Violated in 0 structures by 0.00 A. Peak 3805 from c13no.peaks (8.53, 3.98, 66.42 ppm; 4.49 A): 2 out of 3 assignments used, quality = 0.90: H ALA 116 + HA PRO 112 OK 80 81 100 99 3.5-4.3 565/3804=54, 3.7/3742=51...(10) H LEU 89 + HA PRO 112 OK 48 85 58 99 4.2-5.9 4.7/3744=57...(8) H LEU 68 - HA PRO 112 far 0 93 0 - 9.8-12.3 Violated in 0 structures by 0.00 A. Peak 3807 from c13no.peaks (7.83, 2.10, 32.80 ppm; 5.29 A): 1 out of 5 assignments used, quality = 0.96: H GLU 114 + HB2 PRO 112 OK 96 99 100 97 5.1-5.6 535/3.9=85, 3803/2.3=57...(4) H ALA 43 - HB3 PRO 38 poor 5 59 38 22 4.8-7.7 ~1528=21 H GLN 82 - HB2 PRO 112 far 0 93 0 - 7.8-12.6 HE21 GLN 71 - HB3 PRO 38 far 0 48 0 - 8.3-17.3 H LEU 118 - HB2 PRO 112 far 0 100 0 - 9.0-9.8 Violated in 14 structures by 0.15 A. Peak 3808 from c13no.peaks (8.94, 1.91, 32.80 ppm; 4.43 A): 1 out of 3 assignments used, quality = 0.93: H GLU 113 + HB3 PRO 112 OK 93 93 100 100 3.9-4.3 3.9=100 H VAL 88 - HB3 PRO 112 far 11 89 13 - 5.1-6.5 H GLY 110 - HB3 PRO 112 far 0 73 0 - 7.9-8.8 Violated in 0 structures by 0.00 A. Peak 3809 from c13no.peaks (8.94, 3.98, 66.42 ppm; 5.11 A): 1 out of 3 assignments used, quality = 0.93: H GLU 113 + HA PRO 112 OK 93 93 100 100 3.4-3.6 3.5=100 H GLY 110 - HA PRO 112 far 0 73 0 - 6.4-7.2 H VAL 88 - HA PRO 112 far 0 89 0 - 6.7-7.8 Violated in 0 structures by 0.00 A. Peak 3810 from c13no.peaks (8.94, 2.10, 32.80 ppm; 4.61 A): 1 out of 3 assignments used, quality = 0.93: H GLU 113 + HB2 PRO 112 OK 93 93 100 100 3.0-3.7 3.9=100 H VAL 88 - HB2 PRO 112 far 0 89 0 - 6.4-8.1 H GLY 110 - HB2 PRO 112 far 0 73 0 - 8.8-9.5 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 3 assignments used, quality = 0.70: H LEU 89 + HG2 PRO 112 OK 70 100 70 100 3.2-6.0 470/2.3=79, 3813/1.8=76...(9) H LEU 68 - HG2 PRO 112 far 0 100 0 - 6.6-10.0 H ALA 116 - HG2 PRO 112 far 0 100 0 - 6.9-7.7 Violated in 12 structures by 0.62 A. Peak 3812 from c13no.peaks (8.94, 2.54, 28.60 ppm; 4.71 A): 2 out of 3 assignments used, quality = 0.96: H GLU 113 + HG2 PRO 112 OK 93 93 100 100 3.6-4.2 549/2.3=84, 3814/1.8=80...(10) H VAL 88 + HG2 PRO 112 OK 46 89 53 98 4.4-6.4 1121/3149=71...(8) H GLY 110 - HG2 PRO 112 far 0 73 0 - 8.7-9.4 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 = 0.34: H LEU 89 + HG3 PRO 112 OK 34 97 35 100 4.7-7.3 1129/1.8=89, 470/2.3=67...(6) H ALA 116 - HG3 PRO 112 far 0 96 0 - 6.0-6.7 H LEU 68 - HG3 PRO 112 far 0 100 0 - 7.7-11.1 H GLN 59 - HG3 PRO 112 far 0 63 0 - 9.5-10.6 H SER 79 - HG3 PRO 112 far 0 76 0 - 9.7-14.5 Violated in 20 structures by 1.75 A. Peak 3814 from c13no.peaks (8.94, 1.82, 28.60 ppm; 4.68 A): 1 out of 3 assignments used, quality = 0.93: H GLU 113 + HG3 PRO 112 OK 93 93 100 100 2.0-2.8 549/2.3=84, 3812/1.8=53...(11) H VAL 88 - HG3 PRO 112 far 0 89 0 - 6.1-8.0 H GLY 110 - HG3 PRO 112 far 0 73 0 - 8.6-9.2 Violated in 0 structures by 0.00 A. Peak 3815 from c13no.peaks (8.94, 4.13, 51.57 ppm; 4.91 A): 1 out of 3 assignments used, quality = 0.93: H GLU 113 + HD2 PRO 112 OK 93 93 100 100 2.6-2.7 549=92, 3814/2.3=79...(11) H VAL 88 - HD2 PRO 112 far 2 89 3 - 5.8-7.4 H GLY 110 - HD2 PRO 112 far 0 73 0 - 6.9-7.4 Violated in 0 structures by 0.00 A. Peak 3816 from c13no.peaks (8.94, 3.81, 51.57 ppm; 5.08 A): 2 out of 3 assignments used, quality = 0.99: H GLU 113 + HD3 PRO 112 OK 93 93 100 100 3.8-3.9 549/1.8=93, 3814/2.3=82...(11) H VAL 88 + HD3 PRO 112 OK 82 89 100 93 4.5-5.7 4.7/470=40, 4.0/8202=33...(11) 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; 4.34 A): 1 out of 4 assignments used, quality = 0.92: H GLU 114 + HG2 GLU 113 OK 92 93 100 99 2.1-4.7 3819/1.8=76, 3.6/1429=65...(5) H GLN 82 - HG2 GLU 113 far 0 99 0 - 6.6-11.7 H GLU 85 - HG2 GLU 113 far 0 60 0 - 7.0-9.5 H LEU 118 - HG2 GLU 113 far 0 97 0 - 7.9-10.5 Violated in 14 structures by 0.09 A. Peak 3818 from c13no.peaks (8.94, 2.46, 37.66 ppm; 4.11 A): 1 out of 3 assignments used, quality = 0.93: H GLU 113 + HG2 GLU 113 OK 93 93 100 100 2.0-3.3 1266=86, 1267/1.8=81...(11) H GLY 110 - HG2 GLU 113 far 0 73 0 - 7.2-10.6 H VAL 88 - HG2 GLU 113 far 0 89 0 - 8.8-11.8 Violated in 0 structures by 0.00 A. Peak 3819 from c13no.peaks (7.84, 2.22, 37.66 ppm; 4.40 A): 1 out of 4 assignments used, quality = 0.93: H GLU 114 + HG3 GLU 113 OK 93 93 100 100 2.2-4.5 3817/1.8=79, 3.6/1431=72...(5) H GLN 82 - HG3 GLU 113 far 0 99 0 - 5.7-12.5 H GLU 85 - HG3 GLU 113 far 0 60 0 - 6.9-10.3 H LEU 118 - HG3 GLU 113 far 0 97 0 - 7.7-10.5 Violated in 10 structures by 0.04 A. Peak 3820 from c13no.peaks (8.94, 2.22, 37.66 ppm; 4.15 A): 1 out of 3 assignments used, quality = 1.00: H GLU 113 + HG3 GLU 113 OK 100 100 100 100 1.9-3.6 1267=100, 1266/1.8=84...(11) H GLY 110 - HG3 GLU 113 far 0 92 0 - 7.5-10.3 H VAL 88 - HG3 GLU 113 far 0 68 0 - 8.9-12.4 Violated in 0 structures by 0.00 A. Peak 3821 from c13no.peaks (8.94, 3.80, 61.11 ppm; 3.70 A): 1 out of 4 assignments used, quality = 0.93: H GLU 113 + HA GLU 113 OK 93 93 100 100 2.8-2.9 3.0=100 H VAL 88 - HA ARG 66 poor 9 46 20 - 3.9-6.3 H GLU 113 - HA ARG 66 far 0 49 0 - 6.7-9.1 H GLY 110 - HA GLU 113 far 0 73 0 - 9.0-9.7 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 6 assignments used, quality = 0.99: H GLU 114 + HA GLU 113 OK 99 99 100 100 3.5-3.5 3.6=100 H LEU 118 - HA GLU 113 far 0 100 0 - 6.9-7.6 HE21 GLN 71 - HA ARG 66 far 0 29 0 - 7.5-10.3 H GLN 82 - HA ARG 66 far 0 49 0 - 8.2-10.9 H GLN 82 - HA GLU 113 far 0 93 0 - 8.7-14.4 H GLU 114 - HA ARG 66 far 0 56 0 - 9.0-11.7 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 5 assignments used, quality = 0.70: H GLU 67 + HA ARG 66 OK 56 56 100 100 3.4-3.5 3.6=100 QE PHE 47 + HA ARG 66 OK 31 34 100 92 2.3-5.1 316/3844=39, 91/8158=34...(10) HZ2 TRP 72 - HA ARG 66 far 0 28 0 - 7.5-11.1 HH2 TRP 72 - HA ARG 66 far 0 57 0 - 8.1-9.9 H GLU 67 - HA GLU 113 far 0 99 0 - 8.9-11.8 Violated in 0 structures by 0.00 A. Peak 3824 from c13no.peaks (8.53, 3.80, 61.11 ppm; 4.09 A): 2 out of 4 assignments used, quality = 0.89: H ALA 116 + HA GLU 113 OK 80 81 100 100 3.5-3.9 2.9/3842=73, 565/567=50...(12) H LEU 68 + HA ARG 66 OK 44 49 98 91 4.0-5.0 217/3.6=62, 959/8158=46...(5) H LEU 89 - HA ARG 66 far 0 43 0 - 5.2-7.4 H LEU 89 - HA GLU 113 far 0 85 0 - 8.1-10.2 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 4 assignments used, quality = 0.54: H ARG 66 + HA ARG 66 OK 54 54 100 100 2.7-2.8 3.0=100 H GLU 81 - HA ARG 66 far 0 37 0 - 6.9-10.1 H ARG 66 - HA GLU 113 far 0 98 0 - 7.0-9.5 H GLU 81 - HA GLU 113 far 0 76 0 - 7.4-13.6 Violated in 0 structures by 0.00 A. Peak 3826 from c13no.peaks (7.85, 1.92, 29.02 ppm; 3.79 A): 2 out of 9 assignments used, quality = 0.86: H GLU 114 + HB3 GLU 113 OK 74 76 100 97 3.6-4.1 4.2=71, 3817/3.0=45...(5) H GLN 82 + HB3 GLU 81 OK 46 47 100 98 2.9-3.9 4.4=63, 2922/1.8=56...(6) H GLU 85 - HB3 GLU 81 far 6 33 18 - 3.9-6.2 H GLU 114 - HB3 GLU 81 far 1 30 3 - 4.3-10.1 H GLN 82 - HB3 GLU 113 far 0 100 0 - 8.0-14.1 H LEU 118 - HB3 GLU 113 far 0 85 0 - 8.1-8.7 HE21 GLN 71 - HB2 ARG 74 far 0 69 0 - 8.2-12.0 H GLU 85 - HB3 GLU 113 far 0 83 0 - 9.1-11.7 H ALA 43 - HB2 ARG 74 far 0 73 0 - 9.3-12.8 Violated in 0 structures by 0.00 A. Peak 3827 from c13no.peaks (8.94, 1.92, 29.02 ppm; 3.77 A): 1 out of 5 assignments used, quality = 1.00: H GLU 113 + HB3 GLU 113 OK 100 100 100 100 3.6-3.6 1268/1.8=88, 4.0=82...(9) H GLU 113 - HB3 GLU 81 far 2 46 5 - 2.9-9.7 H GLY 110 - HB3 GLU 81 far 0 39 0 - 5.8-13.4 H VAL 88 - HB3 GLU 81 far 0 26 0 - 8.0-10.4 H GLY 110 - HB3 GLU 113 far 0 92 0 - 9.3-10.4 Violated in 0 structures by 0.00 A. Peak 3828 from c13no.peaks (7.84, 2.02, 29.02 ppm; 3.67 A): 2 out of 7 assignments used, quality = 0.97: H GLU 114 + HB2 GLU 113 OK 91 93 100 97 2.6-4.0 4.2=65, 1280/1.8=55...(6) H GLN 82 + HB2 GLU 81 OK 64 65 100 98 2.5-4.4 1062/1.8=77, 4.4=57...(6) H GLU 85 - HB2 GLU 81 far 4 33 13 - 4.2-6.1 H GLU 114 - HB2 GLU 81 far 0 57 0 - 5.0-9.7 H GLN 82 - HB2 GLU 113 far 0 99 0 - 6.5-12.9 H GLU 85 - HB2 GLU 113 far 0 60 0 - 7.3-10.2 H LEU 118 - HB2 GLU 113 far 0 97 0 - 8.2-9.5 Violated in 2 structures by 0.00 A. Peak 3829 from c13no.peaks (8.94, 2.02, 29.02 ppm; 3.77 A): 1 out of 6 assignments used, quality = 0.93: H GLU 113 + HB2 GLU 113 OK 93 93 100 100 2.3-2.8 4.0=82, 3827/1.8=71...(11) H GLU 113 - HB2 GLU 81 far 1 57 3 - 2.9-8.9 H GLY 110 - HB2 GLU 81 far 0 42 0 - 6.1-13.0 H GLY 110 - HB2 GLU 113 far 0 73 0 - 8.1-10.2 H VAL 88 - HB2 GLU 81 far 0 53 0 - 8.5-10.0 H VAL 88 - HB2 GLU 113 far 0 89 0 - 9.4-11.8 Violated in 0 structures by 0.00 A. Peak 3830 from c13no.peaks (8.69, 1.92, 29.02 ppm; 3.90 A): 1 out of 5 assignments used, quality = 0.39: H GLU 81 + HB3 GLU 81 OK 39 39 100 100 2.1-3.6 3.7=100 H GLU 81 - HB3 GLU 113 far 0 92 0 - 6.8-13.1 H GLU 81 - HB2 ARG 74 far 0 64 0 - 7.6-12.7 H ARG 66 - HB3 GLU 113 far 0 89 0 - 8.3-11.1 H ARG 66 - HB3 GLU 81 far 0 37 0 - 8.4-13.3 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 4 assignments used, quality = 0.43: H GLU 81 + HB2 GLU 81 OK 43 43 100 100 2.5-3.6 3.7=100 H GLU 81 - HB2 GLU 113 far 0 76 0 - 5.7-11.8 H ARG 66 - HB2 GLU 113 far 0 98 0 - 6.9-10.8 H ARG 66 - HB2 GLU 81 far 0 63 0 - 8.4-12.9 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 1 assignment used, quality = 0.39: QD1 LEU 62 + HG2 GLU 113 OK 39 99 40 100 2.7-6.4 3835/1.8=85...(7) Violated in 15 structures by 0.85 A. Peak 3833 from c13no.peaks (0.29, 2.46, 37.66 ppm; 5.18 A): 1 out of 2 assignments used, quality = 0.32: QD2 LEU 62 + HG2 GLU 113 OK 32 100 33 100 2.9-6.9 3834/1.8=82, 2.1/3832=82...(6) QD1 LEU 73 - HG2 GLU 113 far 0 98 0 - 9.3-12.6 Violated in 16 structures by 0.91 A. Peak 3834 from c13no.peaks (0.30, 2.22, 37.66 ppm; 4.95 A): 1 out of 2 assignments used, quality = 0.50: QD2 LEU 62 + HG3 GLU 113 OK 50 95 53 100 4.0-7.3 2.1/3835=85, 3833/1.8=72...(7) QD1 LEU 73 - HG3 GLU 113 far 0 87 0 - 8.9-13.6 Violated in 19 structures by 0.81 A. Peak 3835 from c13no.peaks (0.50, 2.22, 37.66 ppm; 4.54 A): 1 out of 1 assignment used, quality = 0.55: QD1 LEU 62 + HG3 GLU 113 OK 55 89 63 100 3.8-6.5 3837/1431=66...(6) Violated in 17 structures by 0.76 A. Peak 3836 from c13no.peaks (0.29, 3.80, 61.11 ppm; 4.24 A): 1 out of 4 assignments used, quality = 1.00: QD2 LEU 62 + HA GLU 113 OK 100 100 100 100 2.9-5.0 2.1/3837=79...(12) QD1 LEU 73 - HA ARG 66 poor 16 54 50 58 4.5-7.4 3148/3844=20...(5) QD2 LEU 62 - HA ARG 66 far 3 57 5 - 4.5-6.1 HB3 ARG 44 - HA ARG 66 far 0 57 0 - 8.3-12.0 Violated in 19 structures by 0.54 A. Peak 3837 from c13no.peaks (0.49, 3.80, 61.11 ppm; 3.95 A): 1 out of 3 assignments used, quality = 0.99: QD1 LEU 62 + HA GLU 113 OK 99 99 100 100 2.4-3.8 1619/1623=65...(15) QD1 LEU 62 - HA ARG 66 far 0 55 0 - 6.1-8.2 Violated in 0 structures by 0.00 A. Peak 3838 from c13no.peaks (1.26, 2.46, 37.66 ppm; 4.88 A): 1 out of 1 assignment used, quality = 0.53: QB ALA 116 + HG2 GLU 113 OK 53 93 58 100 4.5-6.0 3839/1.8=84...(5) Violated in 15 structures by 0.69 A. Peak 3839 from c13no.peaks (1.25, 2.22, 37.66 ppm; 4.51 A): 1 out of 1 assignment used, quality = 0.52: QB ALA 116 + HG3 GLU 113 OK 52 100 53 99 4.2-5.8 3842/1431=73...(5) Violated in 20 structures by 0.72 A. Peak 3840 from c13no.peaks (1.40, 2.46, 37.66 ppm; 5.06 A): 0 out of 2 assignments used, quality = 0.00: HG LEU 62 - HG2 GLU 113 far 15 99 15 - 4.4-9.7 QB ALA 115 - HG2 GLU 113 far 7 99 8 - 5.8-7.2 Violated in 19 structures by 1.23 A. Peak 3841 from c13no.peaks (1.55, 2.46, 37.66 ppm; 4.83 A): 0 out of 3 assignments used, quality = 0.00: QB ALA 117 - HG2 GLU 113 far 2 71 3 - 5.7-7.9 QB ALA 63 - HG2 GLU 113 far 0 100 0 - 6.3-10.4 QG ARG 108 - HG2 GLU 113 far 0 85 0 - 9.2-15.1 Violated in 20 structures by 1.73 A. Peak 3842 from c13no.peaks (1.26, 3.80, 61.11 ppm; 3.42 A): 1 out of 6 assignments used, quality = 0.93: QB ALA 116 + HA GLU 113 OK 93 93 100 100 2.4-2.9 1623=86, 8301/3837=41...(13) HB2 LEU 73 - HA ARG 66 far 0 57 0 - 5.8-9.7 HG3 GLN 91 - HA ARG 66 far 0 44 0 - 6.9-9.4 QB ALA 116 - HA ARG 66 far 0 49 0 - 8.5-9.8 QG2 THR 56 - HA GLU 113 far 0 78 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 3844 from c13no.peaks (1.12, 3.80, 61.11 ppm; 3.40 A): 1 out of 4 assignments used, quality = 0.53: QG2 VAL 88 + HA ARG 66 OK 53 53 100 100 1.8-2.6 8234=69, 3145/2.5=54...(22) QG1 VAL 119 - HA GLU 113 far 0 63 0 - 7.1-8.3 QG2 VAL 88 - HA GLU 113 far 0 97 0 - 7.3-8.3 Violated in 0 structures by 0.00 A. Peak 3845 from c13no.peaks (0.91, 3.80, 61.11 ppm; 4.08 A): 1 out of 9 assignments used, quality = 0.58: QG1 VAL 88 + HA ARG 66 OK 58 58 100 100 2.9-4.2 2.1/3844=86, 3147/2.5=83...(24) QG1 VAL 88 - HA GLU 113 far 0 100 0 - 5.6-6.3 QD2 LEU 86 - HA ARG 66 far 0 46 0 - 6.3-9.9 QD2 LEU 118 - HA GLU 113 far 0 99 0 - 6.8-7.3 QD1 LEU 118 - HA GLU 113 far 0 71 0 - 7.3-7.9 QD1 LEU 93 - HA GLU 113 far 0 63 0 - 8.8-11.4 QG2 ILE 100 - HA GLU 113 far 0 99 0 - 9.7-11.2 QG2 VAL 77 - HA ARG 66 far 0 40 0 - 9.9-12.1 Violated in 4 structures by 0.02 A. Peak 3846 from c13no.peaks (2.47, 2.22, 37.66 ppm; 2.40 A): 1 out of 4 assignments used, quality = 0.98: HG2 GLU 113 + HG3 GLU 113 OK 98 98 100 100 1.8-1.8 1.8=100 HG2 GLN 59 - HG3 GLU 113 far 0 63 0 - 5.5-11.4 HG3 GLN 59 - HG3 GLU 113 far 0 71 0 - 6.5-11.4 QG GLN 82 - HG3 GLU 113 far 0 60 0 - 6.9-14.0 Violated in 0 structures by 0.00 A. Peak 3847 from c13no.peaks (2.23, 2.46, 37.66 ppm; 2.41 A): 1 out of 3 assignments used, quality = 0.99: HG3 GLU 113 + HG2 GLU 113 OK 99 99 100 100 1.8-1.8 1.8=100 HG3 GLU 81 - HG2 GLU 113 far 0 97 0 - 4.0-11.2 HG3 GLU 85 - HG2 GLU 113 far 0 63 0 - 4.2-11.0 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 9 assignments used, quality = 0.98: HG2 GLU 113 + HB3 GLU 113 OK 98 98 100 100 2.3-3.0 3.0=100 QG GLN 82 - HB3 GLU 81 poor 10 22 45 - 3.1-6.4 HG2 GLU 113 - HB3 GLU 81 far 2 44 5 - 3.2-9.3 HG2 GLN 59 - HB3 GLU 113 far 0 63 0 - 5.5-9.5 HG3 GLN 71 - HB2 ARG 74 far 0 46 0 - 5.7-10.0 HG3 GLN 59 - HB3 GLU 113 far 0 71 0 - 6.3-9.5 QG GLN 82 - HB2 ARG 74 far 0 38 0 - 8.2-13.3 QG GLN 82 - HB3 GLU 113 far 0 60 0 - 9.1-15.1 QB GLU 90 - HB3 GLU 81 far 0 47 0 - 9.4-12.9 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 9 assignments used, quality = 0.99: HG3 GLU 113 + HB3 GLU 113 OK 99 99 100 100 2.4-3.0 3850=99, 3851/1.8=68...(10) HG3 GLU 81 + HB3 GLU 81 OK 43 43 100 100 2.4-3.0 3.0=100 HG3 GLU 85 - HB3 GLU 81 far 2 23 10 - 3.1-8.6 HG3 GLU 113 - HB3 GLU 81 far 2 45 5 - 2.9-10.6 HG3 GLU 81 - HB3 GLU 113 far 0 97 0 - 5.3-13.7 HG3 GLU 85 - HB3 GLU 113 far 0 63 0 - 6.2-12.0 HB2 MET 83 - HB2 ARG 74 far 0 69 0 - 6.5-9.6 HB2 MET 83 - HB3 GLU 81 far 0 43 0 - 6.8-9.0 HG3 GLU 67 - HB2 ARG 74 far 0 50 0 - 8.5-12.5 Violated in 0 structures by 0.00 A. Peak 3850 from c13no.peaks (1.92, 2.22, 37.66 ppm; 2.99 A): 1 out of 6 assignments used, quality = 1.00: HB3 GLU 113 + HG3 GLU 113 OK 100 100 100 100 2.4-3.0 3.0=98, 1.8/3851=68...(10) HB3 GLU 81 - HG3 GLU 113 far 4 83 5 - 2.9-10.6 HB3 PRO 112 - HG3 GLU 113 far 0 97 0 - 5.1-7.8 HG LEU 118 - HG3 GLU 113 far 0 92 0 - 7.8-10.6 QB ALA 61 - HG3 GLU 113 far 0 68 0 - 8.1-11.6 HB2 LEU 65 - HG3 GLU 113 far 0 65 0 - 8.2-13.1 Violated in 3 structures by 0.00 A. Peak 3851 from c13no.peaks (2.02, 2.22, 37.66 ppm; 2.96 A): 1 out of 3 assignments used, quality = 0.99: HB2 GLU 113 + HG3 GLU 113 OK 99 99 100 100 2.2-3.0 3.0=95, 1.8/3850=66...(10) HB2 GLU 81 - HG3 GLU 113 far 5 97 5 - 1.9-9.2 QB GLN 82 - HG3 GLU 113 far 0 71 0 - 6.6-13.5 Violated in 3 structures by 0.01 A. Peak 3852 from c13no.peaks (1.92, 2.46, 37.66 ppm; 3.11 A): 1 out of 6 assignments used, quality = 1.00: HB3 GLU 113 + HG2 GLU 113 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 GLU 81 - HG2 GLU 113 far 4 83 5 - 3.2-9.3 HB3 PRO 112 - HG2 GLU 113 far 0 97 0 - 5.2-7.2 HG LEU 118 - HG2 GLU 113 far 0 92 0 - 7.7-10.5 HB2 LEU 65 - HG2 GLU 113 far 0 65 0 - 7.8-12.4 QB ALA 61 - HG2 GLU 113 far 0 68 0 - 8.9-11.6 Violated in 0 structures by 0.00 A. Peak 3853 from c13no.peaks (2.02, 2.46, 37.66 ppm; 3.20 A): 1 out of 3 assignments used, quality = 0.99: HB2 GLU 113 + HG2 GLU 113 OK 99 99 100 100 2.2-3.0 3.0=100 HB2 GLU 81 - HG2 GLU 113 far 2 97 3 - 2.7-8.6 QB GLN 82 - HG2 GLU 113 far 0 71 0 - 7.5-12.7 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 13 assignments used, quality = 1.00: HB3 GLU 113 + HA GLU 113 OK 100 100 100 100 2.3-2.5 3.0=100 HB2 LEU 65 - HA ARG 66 far 2 31 8 - 3.8-4.8 HB3 PRO 112 - HA ARG 66 far 0 52 0 - 4.2-6.5 HB3 GLU 81 - HA GLU 113 far 0 83 0 - 5.2-12.5 HB3 PRO 112 - HA GLU 113 far 0 97 0 - 5.5-5.6 HG LEU 118 - HA GLU 113 far 0 92 0 - 7.3-7.9 QB ALA 61 - HA GLU 113 far 0 68 0 - 7.4-8.9 HB3 GLU 81 - HA ARG 66 far 0 41 0 - 7.4-11.8 QB ALA 61 - HA ARG 66 far 0 32 0 - 8.0-9.5 HB2 LEU 65 - HA GLU 113 far 0 65 0 - 8.4-10.6 HB2 ARG 74 - HA ARG 66 far 0 58 0 - 8.7-11.6 HB3 GLU 113 - HA ARG 66 far 0 58 0 - 9.0-11.9 QB ARG 46 - HA ARG 66 far 0 57 0 - 9.0-11.6 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 16 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 2 48 5 - 2.2-10.9 HB3 GLU 81 - HB2 GLU 113 far 2 83 3 - 2.9-11.1 HB3 GLU 113 - HB2 GLU 81 far 0 67 0 - 4.3-10.7 HB3 ARG 103 - QB GLU 99 far 0 58 0 - 4.8-7.5 HB2 ARG 124 - QB GLU 99 far 0 39 0 - 5.1-11.3 HB3 PRO 112 - HB2 GLU 81 far 0 61 0 - 5.4-10.4 HB3 PRO 112 - HB2 GLU 113 far 0 97 0 - 5.8-6.8 HG LEU 122 - QB GLU 99 far 0 49 0 - 6.1-8.5 HG LEU 118 - HB2 GLU 113 far 0 92 0 - 8.3-9.7 HB2 ARG 74 - HB2 GLU 81 far 0 67 0 - 8.3-15.5 HB2 LEU 65 - HB2 GLU 113 far 0 65 0 - 9.0-11.8 QB ALA 61 - HB2 GLU 113 far 0 68 0 - 9.0-11.2 HB2 LEU 65 - HB2 GLU 81 far 0 37 0 - 9.6-13.3 QB ALA 61 - QB GLU 99 far 0 33 0 - 9.9-11.1 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 2 assignments used, quality = 0.99: HA PRO 109 + QB GLU 114 OK 99 100 100 100 1.9-4.2 553/3857=59, 3867/2.5=59...(11) HB2 SER 79 - QB GLU 114 far 0 85 0 - 10.0-15.8 Violated in 0 structures by 0.00 A. Peak 3857 from c13no.peaks (7.45, 2.11, 30.97 ppm; 3.56 A): 1 out of 2 assignments used, quality = 0.99: H SER 111 + QB GLU 114 OK 99 100 100 99 2.3-3.5 1260=63, 566/1282=45...(14) H GLN 107 - QB GLU 114 far 0 98 0 - 7.7-10.6 Violated in 0 structures by 0.00 A. Peak 3858 from c13no.peaks (7.83, 2.11, 30.97 ppm; 3.42 A): 1 out of 3 assignments used, quality = 1.00: H GLU 114 + QB GLU 114 OK 100 100 100 100 2.1-2.8 3.4=100 H LEU 118 - QB GLU 114 far 0 100 0 - 4.8-6.3 H GLN 82 - QB GLU 114 far 0 90 0 - 8.2-12.8 Violated in 0 structures by 0.00 A. Peak 3859 from c13no.peaks (7.95, 2.11, 30.97 ppm; 3.61 A): 1 out of 3 assignments used, quality = 1.00: H ALA 115 + QB GLU 114 OK 100 100 100 100 2.3-3.1 1282=98, 534/1277=62...(17) H VAL 104 - QB GLU 114 far 0 83 0 - 7.7-11.1 H GLY 121 - QB GLU 114 far 0 83 0 - 8.8-10.4 Violated in 0 structures by 0.00 A. Peak 3860 from c13no.peaks (8.51, 2.11, 30.97 ppm; 5.10 A): 1 out of 2 assignments used, quality = 1.00: H ALA 116 + QB GLU 114 OK 100 100 100 100 4.3-4.8 3874/2.5=95, 565/1282=92...(6) H LEU 89 - QB GLU 114 far 0 100 0 - 7.5-9.2 Violated in 0 structures by 0.00 A. Peak 3861 from c13no.peaks (8.93, 2.11, 30.97 ppm; 4.09 A): 2 out of 3 assignments used, quality = 0.96: H GLU 113 + QB GLU 114 OK 86 100 88 98 4.1-5.0 535/1277=66, 3875/2.5=56...(8) H GLY 110 + QB GLU 114 OK 70 95 75 99 3.7-5.4 537/3857=63...(13) H VAL 88 - QB GLU 114 far 0 63 0 - 9.8-11.5 Violated in 2 structures by 0.01 A. Peak 3862 from c13no.peaks (4.46, 2.27, 37.01 ppm; 4.82 A): 1 out of 2 assignments used, quality = 1.00: HA PRO 109 + HG3 GLU 114 OK 100 100 100 100 2.3-5.0 3867/1.8=83, 3856/2.5=82...(6) HA PRO 126 - QG GLU 54 far 0 64 0 - 7.3-15.4 Violated in 7 structures by 0.03 A. Peak 3863 from c13no.peaks (7.45, 2.27, 37.01 ppm; 4.49 A): 1 out of 2 assignments used, quality = 0.95: H SER 111 + HG3 GLU 114 OK 95 100 95 100 3.7-5.0 3857/2.5=86, 3868/1.8=76...(6) H GLN 107 - HG3 GLU 114 far 0 98 0 - 8.4-12.6 Violated in 14 structures by 0.29 A. Peak 3864 from c13no.peaks (7.83, 2.26, 37.01 ppm; 3.81 A): 1 out of 4 assignments used, quality = 0.99: H GLU 114 + HG3 GLU 114 OK 99 99 100 100 1.9-4.3 1276/1.8=84, 1277/2.5=82...(11) H LEU 118 - HG3 GLU 114 far 10 99 10 - 4.7-7.8 H ARG 123 - QG GLU 54 far 0 60 0 - 5.3-9.0 H GLN 82 - HG3 GLU 114 far 0 89 0 - 8.9-15.0 Violated in 4 structures by 0.08 A. Peak 3865 from c13no.peaks (7.95, 2.26, 37.01 ppm; 4.29 A): 1 out of 5 assignments used, quality = 0.99: H ALA 115 + HG3 GLU 114 OK 99 99 100 100 3.2-4.6 1282/2.5=89, 1281/1.8=82...(13) H GLY 121 - QG GLU 54 far 0 83 0 - 8.3-11.3 H VAL 104 - HG3 GLU 114 far 0 81 0 - 9.0-13.6 H GLY 121 - HG3 GLU 114 far 0 81 0 - 9.1-12.4 H VAL 104 - QG GLU 54 far 0 83 0 - 9.8-12.9 Violated in 13 structures by 0.12 A. Peak 3866 from c13no.peaks (8.93, 2.26, 37.01 ppm; 4.70 A): 2 out of 2 assignments used, quality = 0.80: H GLU 113 + HG3 GLU 114 OK 71 99 73 99 3.7-6.8 535/3864=73, 3875/502=63...(6) H GLY 110 + HG3 GLU 114 OK 30 93 33 99 4.6-7.0 1252/1.8=67, 537/3863=62...(7) Violated in 7 structures by 0.06 A. Peak 3867 from c13no.peaks (4.46, 2.39, 37.01 ppm; 4.66 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 109 + HG2 GLU 114 OK 100 100 100 100 2.2-4.4 3856/2.5=78, 3862/1.8=75...(6) Violated in 1 structures by 0.01 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 2.2-3.3 3857/2.5=88, 1259=82...(7) H GLN 107 - HG2 GLU 114 far 0 98 0 - 8.6-11.7 Violated in 1 structures by 0.03 A. Peak 3869 from c13no.peaks (7.84, 2.39, 37.01 ppm; 3.51 A): 1 out of 3 assignments used, quality = 0.94: H GLU 114 + HG2 GLU 114 OK 94 95 100 100 1.9-3.7 1276=74, 1277/2.5=69...(9) H LEU 118 - HG2 GLU 114 far 0 98 0 - 5.1-8.2 H GLN 82 - HG2 GLU 114 far 0 99 0 - 7.9-13.4 Violated in 4 structures by 0.04 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 2.5-4.2 1281=92, 1282/2.5=88...(14) H VAL 104 - HG2 GLU 114 far 0 83 0 - 8.1-13.1 H GLY 121 - HG2 GLU 114 far 0 83 0 - 10.0-12.7 Violated in 2 structures by 0.02 A. Peak 3871 from c13no.peaks (8.94, 2.39, 37.01 ppm; 4.63 A): 2 out of 3 assignments used, quality = 0.88: H GLU 113 + HG2 GLU 114 OK 67 95 73 98 3.5-6.0 536/3869=70, 3875/504=64...(5) H GLY 110 + HG2 GLU 114 OK 65 76 88 97 3.6-5.7 3.6/3867=58, 1252=56...(7) H VAL 88 - HG2 GLU 114 far 0 87 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 3872 from c13no.peaks (7.83, 4.09, 59.29 ppm; 3.58 A): 1 out of 2 assignments used, quality = 1.00: H GLU 114 + HA GLU 114 OK 100 100 100 100 2.9-2.9 3.0=100 H LEU 118 - HA GLU 114 far 0 100 0 - 4.5-5.3 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 3 assignments used, quality = 0.97: H ALA 115 + HA GLU 114 OK 97 97 100 100 3.5-3.6 3.6=100 H GLY 121 - HA GLU 114 far 0 60 0 - 8.4-9.7 H VAL 104 - HA GLU 114 far 0 60 0 - 9.5-11.9 Violated in 0 structures by 0.00 A. Peak 3874 from c13no.peaks (8.51, 4.09, 59.29 ppm; 3.61 A): 1 out of 4 assignments used, quality = 0.96: H ALA 116 + HA GLU 114 OK 96 100 100 96 3.8-4.3 565/3.6=53, 962=41...(8) H GLN 59 - HA TYR 52 far 0 58 0 - 8.5-8.9 H GLN 101 - HA TYR 52 far 0 65 0 - 9.5-11.3 H GLN 59 - HA GLU 114 far 0 92 0 - 9.6-10.7 Violated in 20 structures by 0.47 A. Peak 3875 from c13no.peaks (8.94, 4.09, 59.29 ppm; 4.39 A): 1 out of 2 assignments used, quality = 0.91: H GLU 113 + HA GLU 114 OK 91 95 98 99 5.0-5.3 536/3.0=75, 543/3.6=52...(7) H GLY 110 - HA GLU 114 far 0 76 0 - 6.8-7.7 Violated in 20 structures by 0.74 A. Peak 3876 from c13no.peaks (0.90, 2.27, 37.01 ppm; 3.60 A): 1 out of 10 assignments used, quality = 0.23: QD2 LEU 118 + HG3 GLU 114 OK 23 98 25 94 2.2-6.0 3879/1.8=67...(8) QD1 ILE 100 - QG GLU 54 poor 19 66 65 43 2.7-5.8 3485/2190=26, 8117=12...(4) QD1 LEU 118 - HG3 GLU 114 poor 17 68 25 - 2.7-6.7 QG2 ILE 100 - QG GLU 54 far 2 98 3 - 4.1-7.2 HB3 LEU 96 - QG GLU 54 far 0 92 0 - 5.1-11.1 QD1 LEU 93 - HG3 GLU 114 far 0 60 0 - 6.5-10.3 QG1 VAL 88 - HG3 GLU 114 far 0 100 0 - 6.9-9.1 QG2 ILE 100 - HG3 GLU 114 far 0 99 0 - 8.7-12.8 QD2 LEU 118 - QG GLU 54 far 0 97 0 - 9.0-13.0 QD1 LEU 93 - QG GLU 54 far 0 58 0 - 9.7-13.9 Violated in 17 structures by 1.66 A. Peak 3877 from c13no.peaks (2.39, 2.27, 37.01 ppm; 2.49 A): 1 out of 8 assignments used, quality = 1.00: HG2 GLU 114 + HG3 GLU 114 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLU 85 - HG3 GLU 114 far 0 100 0 - 6.4-11.5 HB2 PRO 58 - QG GLU 54 far 0 99 0 - 7.0-9.9 HG2 GLU 81 - HG3 GLU 114 far 0 76 0 - 7.1-14.0 HG2 GLU 60 - QG GLU 54 far 0 94 0 - 7.5-11.2 HG2 GLN 101 - QG GLU 54 far 0 81 0 - 7.7-12.8 HB2 PRO 98 - QG GLU 54 far 0 99 0 - 8.7-13.2 HB2 PRO 58 - HG3 GLU 114 far 0 100 0 - 9.0-12.0 Violated in 0 structures by 0.00 A. Peak 3878 from c13no.peaks (2.27, 2.39, 37.01 ppm; 2.40 A): 1 out of 5 assignments used, quality = 1.00: HG3 GLU 114 + HG2 GLU 114 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLU 85 - HG2 GLU 114 far 0 96 0 - 5.5-9.0 HB2 LEU 89 - HG2 GLU 114 far 0 100 0 - 5.8-8.8 QB GLN 107 - HG2 GLU 114 far 0 63 0 - 6.0-8.7 HB VAL 119 - HG2 GLU 114 far 0 100 0 - 9.4-13.1 Violated in 0 structures by 0.00 A. Peak 3879 from c13no.peaks (0.90, 2.39, 37.01 ppm; 3.84 A): 1 out of 5 assignments used, quality = 0.23: QD2 LEU 118 + HG2 GLU 114 OK 23 98 25 93 2.5-6.2 3876/1.8=44...(8) QD1 LEU 118 - HG2 GLU 114 poor 19 68 28 - 3.4-6.5 QD1 LEU 93 - HG2 GLU 114 far 0 60 0 - 5.9-9.2 QG1 VAL 88 - HG2 GLU 114 far 0 100 0 - 6.4-8.0 QG2 ILE 100 - HG2 GLU 114 far 0 99 0 - 9.6-12.4 Violated in 18 structures by 1.73 A. Peak 3880 from c13no.peaks (0.90, 2.11, 30.97 ppm; 4.25 A): 2 out of 6 assignments used, quality = 0.98: QD2 LEU 118 + QB GLU 114 OK 95 98 98 100 2.8-4.6 3879/2.5=76...(12) QD1 LEU 118 + QB GLU 114 OK 57 68 85 98 3.3-5.2 ~3879=47, ~3882=45...(15) QD1 LEU 93 - QB GLU 114 far 0 60 0 - 5.8-9.1 QG1 VAL 88 - QB GLU 114 far 0 100 0 - 6.1-7.6 QG2 ILE 100 - QB GLU 114 far 0 99 0 - 8.1-10.5 QD2 LEU 86 - QB GLU 114 far 0 90 0 - 9.8-12.3 Violated in 2 structures by 0.01 A. Peak 3881 from c13no.peaks (1.10, 4.09, 59.29 ppm; 4.19 A): 0 out of 4 assignments used, quality = 0.00: QG1 VAL 119 - HA GLU 114 far 0 98 0 - 7.1-8.3 QG1 VAL 119 - HA TYR 52 far 0 65 0 - 7.3-8.3 QG2 VAL 88 - HA GLU 114 far 0 98 0 - 9.5-10.9 QG2 VAL 88 - HA TYR 52 far 0 65 0 - 9.6-11.0 Violated in 20 structures by 2.55 A. Peak 3882 from c13no.peaks (0.89, 4.09, 59.29 ppm; 4.03 A): 1 out of 9 assignments used, quality = 0.57: QD2 LEU 118 + HA GLU 114 OK 57 63 98 93 3.2-4.3 1278/3.0=48, 3879/504=41...(8) QQG VAL 104 - HA GLU 114 far 0 92 0 - 6.0-7.2 QD1 ILE 100 - HA TYR 52 far 0 66 0 - 6.2-9.1 QG1 VAL 88 - HA GLU 114 far 0 83 0 - 7.8-8.8 QD1 LEU 122 - HA GLU 114 far 0 87 0 - 8.0-11.2 QG1 VAL 88 - HA TYR 52 far 0 50 0 - 8.2-10.4 QQG VAL 104 - HA TYR 52 far 0 58 0 - 8.4-9.6 QG2 ILE 100 - HA TYR 52 far 0 60 0 - 8.6-10.1 QG2 ILE 100 - HA GLU 114 far 0 95 0 - 9.0-10.7 Violated in 4 structures by 0.14 A. Peak 3883 from c13no.peaks (1.10, 3.92, 55.56 ppm; 3.73 A): 2 out of 4 assignments used, quality = 0.99: QG1 VAL 119 + HA ALA 116 OK 98 98 100 100 2.4-3.8 3959=70, 2.1/1759=58...(12) QG1 VAL 119 + HA ALA 115 OK 49 92 83 65 3.8-5.0 3959=26, 8239/586=21...(5) QG2 VAL 88 - HA ALA 115 far 0 92 0 - 8.7-10.8 QG2 VAL 88 - HA ALA 116 far 0 98 0 - 8.9-10.1 Violated in 0 structures by 0.00 A. Peak 3884 from c13no.peaks (0.90, 3.92, 55.56 ppm; 3.36 A): 2 out of 14 assignments used, quality = 0.96: QD2 LEU 118 + HA ALA 115 OK 90 92 100 98 2.0-3.3 2.1/3942=55, 3937=45...(16) QD1 LEU 118 + HA ALA 115 OK 59 61 100 98 1.9-2.1 3942=56, 2.1/3888=39...(18) QD1 LEU 93 - HA ALA 115 far 0 53 0 - 4.3-7.3 QD2 LEU 118 - HA ALA 116 far 0 98 0 - 4.3-5.8 QD1 LEU 118 - HA ALA 116 far 0 68 0 - 5.1-5.9 QG2 ILE 100 - HA ALA 116 far 0 99 0 - 5.3-6.6 QG2 ILE 100 - HA ALA 115 far 0 94 0 - 5.6-7.6 QD1 ILE 100 - HA ALA 116 far 0 68 0 - 5.8-8.2 QD1 LEU 93 - HA ALA 116 far 0 60 0 - 6.0-9.2 QG1 VAL 88 - HA ALA 115 far 0 95 0 - 6.7-8.2 QG1 VAL 88 - HA ALA 116 far 0 100 0 - 6.9-7.8 HB3 LEU 96 - HA ALA 116 far 0 93 0 - 7.1-8.9 HB3 LEU 96 - HA ALA 115 far 0 86 0 - 7.7-9.4 QD1 ILE 100 - HA ALA 115 far 0 61 0 - 7.8-9.8 Violated in 0 structures by 0.00 A. Peak 3885 from c13no.peaks (0.50, 3.92, 55.56 ppm; 4.63 A): 2 out of 2 assignments used, quality = 0.97: QD1 LEU 62 + HA ALA 116 OK 92 92 100 100 2.2-3.8 1619/2.1=95, 978/3.0=68...(19) QD1 LEU 62 + HA ALA 115 OK 65 84 78 99 4.4-6.1 8310/3.0=64, 978/3.6=61...(9) Violated in 0 structures by 0.00 A. Peak 3886 from c13no.peaks (0.30, 3.92, 55.56 ppm; 5.29 A): 2 out of 2 assignments used, quality = 0.99: QD2 LEU 62 + HA ALA 116 OK 97 97 100 100 4.1-4.8 8208/2.1=90, ~1619=85...(13) QD2 LEU 62 + HA ALA 115 OK 69 89 78 100 5.3-6.7 1678/2.1=84, 977/3.6=64...(8) Violated in 0 structures by 0.00 A. Peak 3887 from c13no.peaks (1.76, 3.94, 55.53 ppm; 4.01 A): 1 out of 12 assignments used, quality = 0.98: HG3 PRO 109 + HA ALA 115 OK 98 98 100 100 2.5-4.3 1682/2.1=47, 3698/3.0=44...(17) HB2 LEU 62 - HA ALA 116 far 14 94 15 - 4.3-6.0 HG LEU 89 - HA ALA 115 far 0 68 0 - 6.2-8.0 HG3 PRO 109 - HA ALA 116 far 0 92 0 - 6.8-8.3 HG3 ARG 123 - HA ALA 116 far 0 94 0 - 7.1-9.6 HG3 ARG 103 - HA ALA 115 far 0 93 0 - 7.4-11.5 HB2 LEU 62 - HA ALA 115 far 0 100 0 - 7.5-9.5 HB2 ARG 108 - HA ALA 115 far 0 99 0 - 8.3-9.1 HG LEU 89 - HA ALA 116 far 0 61 0 - 8.6-10.6 HG3 ARG 103 - HA ALA 116 far 0 86 0 - 8.8-12.5 QD LYS 80 - HA ALA 115 far 0 90 0 - 9.6-17.4 HG3 ARG 123 - HA ALA 115 far 0 100 0 - 10.0-12.6 Violated in 4 structures by 0.04 A. Peak 3888 from c13no.peaks (1.92, 3.94, 55.53 ppm; 3.81 A): 2 out of 18 assignments used, quality = 0.94: HG LEU 118 + HA ALA 115 OK 92 92 100 100 1.7-2.3 2.1/3942=79, 2.1/3937=64...(13) HG LEU 118 + HA ALA 116 OK 24 84 35 80 4.4-5.1 1293/3.6=43, 974/3.0=37...(5) QB ALA 61 - HA ALA 116 far 0 61 0 - 5.4-6.5 HB3 ARG 103 - HA ALA 115 far 0 100 0 - 5.5-9.2 HB3 PRO 112 - HA ALA 116 far 0 89 0 - 6.7-7.7 HB2 LEU 93 - HA ALA 115 far 0 97 0 - 7.0-10.6 HG LEU 122 - HA ALA 116 far 0 84 0 - 7.4-9.0 HB3 GLU 113 - HA ALA 116 far 0 95 0 - 7.4-7.9 HB3 PRO 112 - HA ALA 115 far 0 97 0 - 7.5-8.1 HG LEU 122 - HA ALA 115 far 0 92 0 - 7.8-8.9 HB3 GLU 113 - HA ALA 115 far 0 100 0 - 7.9-8.3 HB3 ARG 103 - HA ALA 116 far 0 95 0 - 8.1-10.9 QB ALA 61 - HA ALA 115 far 0 68 0 - 8.6-9.9 HB2 LEU 93 - HA ALA 116 far 0 89 0 - 8.8-11.3 HB2 LEU 65 - HA ALA 116 far 0 58 0 - 9.0-10.9 HB3 GLU 81 - HA ALA 115 far 0 83 0 - 9.0-14.9 HB2 ARG 124 - HA ALA 116 far 0 70 0 - 9.7-14.8 HB3 GLU 81 - HA ALA 116 far 0 75 0 - 9.7-16.0 Violated in 0 structures by 0.00 A. Peak 3889 from c13no.peaks (2.09, 3.94, 55.53 ppm; 3.45 A): 3 out of 13 assignments used, quality = 0.97: HB3 PRO 58 + HA ALA 116 OK 82 82 100 100 1.8-3.0 8252=64, 2138/2.1=55...(19) HG2 PRO 109 + HA ALA 115 OK 70 92 78 99 2.1-4.7 1.8/3887=56, ~3686=30...(15) QB GLU 114 + HA ALA 115 OK 51 76 73 94 3.7-4.7 1282/3.0=55, ~1281=21...(14) QB GLN 59 - HA ALA 116 far 0 77 0 - 6.0-7.0 HB2 PRO 112 - HA ALA 116 far 0 93 0 - 6.1-7.1 HB3 PRO 58 - HA ALA 115 far 0 90 0 - 6.5-7.3 HG2 PRO 109 - HA ALA 116 far 0 84 0 - 6.6-8.7 QB GLU 114 - HA ALA 116 far 0 68 0 - 6.7-7.3 QB GLN 105 - HA ALA 115 far 0 100 0 - 6.9-9.5 HB2 PRO 112 - HA ALA 115 far 0 99 0 - 7.5-8.2 QB GLN 105 - HA ALA 116 far 0 95 0 - 9.2-11.8 HG3 PRO 97 - HA ALA 116 far 0 92 0 - 9.6-10.9 QB GLN 59 - HA ALA 115 far 0 85 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 3890 from c13no.peaks (2.26, 3.92, 55.56 ppm; 3.62 A): 2 out of 11 assignments used, quality = 1.00: HG2 PRO 58 + HA ALA 116 OK 100 100 100 100 3.2-3.9 2.3/8252=62, 1621/2.1=54...(15) HG3 GLU 114 + HA ALA 115 OK 21 92 25 93 3.0-6.5 3865/3.0=45, ~1281=31...(9) HB VAL 119 - HA ALA 116 far 17 98 18 - 2.7-5.6 HB VAL 119 - HA ALA 115 far 0 92 0 - 5.5-7.9 HB2 LEU 89 - HA ALA 115 far 0 94 0 - 6.9-9.3 HG3 GLU 114 - HA ALA 116 far 0 98 0 - 7.0-8.7 HG2 PRO 58 - HA ALA 115 far 0 95 0 - 7.2-8.1 HG3 GLU 85 - HA ALA 115 far 0 95 0 - 8.1-12.0 HB2 LEU 89 - HA ALA 116 far 0 100 0 - 8.7-11.2 QG GLU 54 - HA ALA 116 far 0 100 0 - 9.3-11.5 HG2 PRO 97 - HA ALA 116 far 0 76 0 - 9.8-11.2 Violated in 3 structures by 0.00 A. Peak 3892 from c13no.peaks (6.90, 3.92, 55.56 ppm; 3.80 A): 4 out of 8 assignments used, quality = 1.00: HZ PHE 92 + HA ALA 116 OK 96 96 100 100 1.9-3.2 117=93, 176/2.1=66...(17) HE22 GLN 59 + HA ALA 116 OK 92 97 98 97 3.2-4.4 856/2.1=67, ~850=47...(11) QD PHE 92 + HA ALA 116 OK 30 93 33 98 4.3-5.3 3.8/117=50, ~162=40...(15) HE22 GLN 107 + HA ALA 115 OK 22 95 38 62 3.7-6.9 3914/3937=25, 503=22...(4) QD PHE 92 - HA ALA 115 far 13 86 15 - 4.6-5.9 HZ PHE 92 - HA ALA 115 far 7 88 8 - 4.5-5.8 HE22 GLN 59 - HA ALA 115 far 0 91 0 - 7.0-8.2 HE22 GLN 107 - HA ALA 116 far 0 100 0 - 7.9-9.8 Violated in 0 structures by 0.00 A. Peak 3893 from c13no.peaks (7.03, 3.92, 55.56 ppm; 4.21 A): 2 out of 3 assignments used, quality = 0.95: QE PHE 92 + HA ALA 116 OK 83 83 100 100 2.2-3.7 2.2/117=84, 1657/2.1=71...(19) QE PHE 92 + HA ALA 115 OK 70 75 98 96 3.4-4.7 1688/2.1=55, ~1687=52...(12) QD PHE 50 - HA ALA 116 far 0 100 0 - 10.0-10.8 Violated in 0 structures by 0.00 A. Peak 3894 from c13no.peaks (8.51, 3.92, 55.56 ppm; 3.57 A): 2 out of 8 assignments used, quality = 1.00: H ALA 116 + HA ALA 116 OK 100 100 100 100 2.8-2.9 3.0=100 H ALA 116 + HA ALA 115 OK 95 95 100 100 3.4-3.5 3.6=100 H GLN 59 - HA ALA 116 far 0 89 0 - 4.5-5.4 H LEU 89 - HA ALA 115 far 0 95 0 - 8.6-9.8 H GLN 101 - HA ALA 116 far 0 97 0 - 8.9-10.3 H GLN 101 - HA ALA 115 far 0 91 0 - 9.0-10.5 H GLN 59 - HA ALA 115 far 0 81 0 - 9.2-10.1 H LEU 89 - HA ALA 116 far 0 100 0 - 9.6-10.9 Violated in 0 structures by 0.00 A. Peak 3895 from c13no.peaks (7.82, 3.94, 55.53 ppm; 3.94 A): 2 out of 6 assignments used, quality = 0.99: H LEU 118 + HA ALA 115 OK 94 97 100 97 3.2-3.6 586=56, 3921/3942=42...(9) H LEU 118 + HA ALA 116 OK 84 89 100 94 3.9-4.7 574/3.6=65, 531/584=41...(7) H GLU 114 - HA ALA 115 far 0 99 0 - 5.0-5.1 H GLU 114 - HA ALA 116 far 0 93 0 - 6.4-6.7 H ARG 123 - HA ALA 116 far 0 79 0 - 8.0-8.8 H ARG 123 - HA ALA 115 far 0 87 0 - 9.8-10.8 Violated in 0 structures by 0.00 A. Peak 3896 from c13no.peaks (7.96, 3.94, 55.53 ppm; 3.57 A): 1 out of 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 - 5.0-5.3 H VAL 104 - HA ALA 115 far 0 97 0 - 5.1-7.4 H GLY 121 - HA ALA 116 far 0 91 0 - 5.9-6.6 H GLY 121 - HA ALA 115 far 0 97 0 - 7.5-8.1 H VAL 104 - HA ALA 116 far 0 91 0 - 7.9-9.1 Violated in 0 structures by 0.00 A. Peak 3897 from c13no.peaks (1.26, 4.24, 55.12 ppm; 4.14 A): 2 out of 2 assignments used, quality = 0.98: QB ALA 116 + HA ALA 117 OK 95 96 100 100 3.7-3.8 1624=91, 1294/2.9=78...(9) QG2 THR 56 + HA GLU 53 OK 63 70 95 94 4.3-5.4 ~2102=37, ~2101=33...(13) Violated in 0 structures by 0.00 A. Peak 3898 from c13no.peaks (1.98, 4.24, 55.12 ppm; 3.52 A): 1 out of 8 assignments used, quality = 0.98: HB2 GLU 53 + HA GLU 53 OK 98 98 100 100 2.2-2.7 3.0=100 QB ARG 123 - HA ALA 117 far 0 100 0 - 7.0-8.6 HB2 PRO 109 - HA ALA 117 far 0 93 0 - 7.5-8.3 QB ARG 123 - HA GLU 53 far 0 98 0 - 7.8-10.7 HB VAL 104 - HA ALA 117 far 0 97 0 - 7.8-9.1 HB2 ARG 103 - HA ALA 117 far 0 85 0 - 8.1-11.1 HB3 GLU 60 - HA GLU 53 far 0 60 0 - 8.5-10.4 HB3 GLN 101 - HA GLU 53 far 0 65 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 3899 from c13no.peaks (2.75, 4.24, 55.12 ppm; 3.69 A): 1 out of 2 assignments used, quality = 0.59: HB3 ASP 120 + HA ALA 117 OK 59 60 100 98 2.1-3.2 1.8/3900=77, 1485=58...(6) HG2 GLN 64 - HA GLU 53 far 0 75 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 3900 from c13no.peaks (2.80, 4.24, 55.12 ppm; 3.57 A): 1 out of 2 assignments used, quality = 1.00: HB2 ASP 120 + HA ALA 117 OK 100 100 100 100 2.9-4.0 1492=91, 1.8/1485=70...(8) QB TYR 52 - HA GLU 53 far 0 79 0 - 4.6-4.9 Violated in 7 structures by 0.07 A. Peak 3901 from c13no.peaks (2.74, 1.52, 18.31 ppm; 4.16 A): 2 out of 3 assignments used, quality = 0.89: HB3 ASP 120 + QB ALA 117 OK 78 78 100 100 3.7-4.7 3899/2.1=80, 1.8/1490=70...(7) HG2 GLN 64 + QB ALA 63 OK 52 54 100 96 3.2-3.8 2339/3.5=60, 895/2.9=42...(7) HB3 ASP 120 - QB ALA 63 far 0 43 0 - 9.0-11.5 Violated in 0 structures by 0.00 A. Peak 3902 from c13no.peaks (7.76, 4.24, 55.12 ppm; 3.34 A): 1 out of 3 assignments used, quality = 1.00: H ALA 117 + HA ALA 117 OK 100 100 100 100 2.8-2.9 2.9=100 H ALA 61 - HA GLU 53 far 0 67 0 - 7.8-8.3 H ALA 61 - HA ALA 117 far 0 71 0 - 9.8-11.2 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 1 assignment used, quality = 0.00: HE21 GLN 71 - QB ALA 63 far 0 61 0 - 8.5-10.0 Violated in 20 structures by 6.52 A. Peak 3905 from c13no.peaks (8.40, 4.23, 55.13 ppm; 3.32 A): 2 out of 2 assignments used, quality = 0.97: H ASP 120 + HA ALA 117 OK 82 96 100 86 3.3-3.9 625=54, 1494/1485=44...(4) H ALA 55 + HA GLU 53 OK 80 100 100 80 3.5-3.7 810/3.0=32, 4.6/718=29...(7) Violated in 1 structures by 0.00 A. Peak 3906 from c13no.peaks (7.86, 2.12, 43.00 ppm; 3.99 A): 0 out of 0 assignments used, quality = 0.00: Peak 3907 from c13no.peaks (7.95, 2.12, 43.00 ppm; 4.74 A): 2 out of 4 assignments used, quality = 0.94: H VAL 104 + HB2 LEU 118 OK 83 87 98 99 4.0-5.3 ~3593=64, 3909/1.8=54...(9) H GLY 121 + HB2 LEU 118 OK 65 87 88 86 5.2-5.7 1857/3.0=77, 3909/1.8=26 H ALA 115 - HB2 LEU 118 far 0 100 0 - 6.2-7.3 H GLY 128 - HB2 LEU 118 far 0 99 0 - 9.7-17.7 Violated in 1 structures by 0.03 A. Peak 3908 from c13no.peaks (7.86, 1.47, 43.00 ppm; 4.01 A): 0 out of 5 assignments used, quality = 0.00: Violated in 20 structures by 3.11 A. Peak 3909 from c13no.peaks (7.95, 1.47, 43.00 ppm; 4.73 A): 2 out of 6 assignments used, quality = 0.92: H VAL 104 + HB3 LEU 118 OK 87 87 100 100 3.2-5.2 2.8/3593=83, 3.0/3586=65...(10) H GLY 121 + HB3 LEU 118 OK 41 87 53 91 5.2-5.9 1857/3.0=77...(3) H ALA 115 - HB3 LEU 118 far 0 100 0 - 6.1-7.4 H GLY 128 - HB3 LEU 118 far 0 99 0 - 8.4-17.1 Violated in 3 structures by 0.01 A. Peak 3910 from c13no.peaks (4.30, 1.93, 26.98 ppm; 4.24 A): 0 out of 5 assignments used, quality = 0.00: HA ARG 108 - HG LEU 118 far 0 87 0 - 7.1-8.3 HB2 SER 111 - HG LEU 118 far 0 96 0 - 7.9-10.0 HA LEU 122 - HG LEU 118 far 0 95 0 - 8.6-10.1 HA3 GLY 110 - HG LEU 118 far 0 89 0 - 9.0-9.8 HA ARG 123 - HG LEU 118 far 0 60 0 - 9.9-11.9 Violated in 20 structures by 2.44 A. Peak 3911 from c13no.peaks (7.66, 1.93, 26.98 ppm; 3.89 A): 0 out of 1 assignment used, quality = 0.00: H LEU 122 - HG LEU 118 far 0 96 0 - 6.5-7.7 Violated in 20 structures by 3.12 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 1.7-1.9 3916/2.1=71, 3921/2.1=67...(14) H GLU 114 - HG LEU 118 far 0 97 0 - 5.9-6.5 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 4.0-4.6 3917/2.1=82, 565/974=68...(10) H VAL 104 - HG LEU 118 far 10 97 10 - 4.8-6.6 H GLY 121 - HG LEU 118 far 0 97 0 - 5.7-6.4 Violated in 3 structures by 0.03 A. Peak 3914 from c13no.peaks (6.90, 0.91, 23.43 ppm; 4.62 A): 1 out of 4 assignments used, quality = 1.00: HE22 GLN 107 + QD2 LEU 118 OK 100 100 100 100 1.7-4.6 2.3/3934=89, 1.7/3915=83...(12) HZ PHE 92 - QD2 LEU 118 far 2 99 3 - 4.2-7.2 QD PHE 92 - QD2 LEU 118 far 2 87 3 - 5.0-7.8 HE22 GLN 59 - QD2 LEU 118 far 0 93 0 - 5.7-7.7 Violated in 1 structures by 0.00 A. Peak 3915 from c13no.peaks (7.48, 0.91, 23.43 ppm; 4.43 A): 1 out of 3 assignments used, quality = 1.00: HE21 GLN 107 + QD2 LEU 118 OK 100 100 100 100 1.9-4.1 2.3/3934=85, 1.7/3914=74...(16) H GLN 107 - QD2 LEU 118 far 2 85 3 - 5.0-6.2 H SER 111 - QD2 LEU 118 far 2 65 3 - 5.3-6.4 Violated in 0 structures by 0.00 A. Peak 3916 from c13no.peaks (7.84, 0.91, 23.43 ppm; 3.54 A): 1 out of 2 assignments used, quality = 0.99: H LEU 118 + QD2 LEU 118 OK 99 99 100 100 1.9-2.4 3.0/887=69, 3921/2.1=64...(11) H GLU 114 - QD2 LEU 118 far 0 97 0 - 5.1-5.9 Violated in 0 structures by 0.00 A. Peak 3917 from c13no.peaks (7.96, 0.91, 23.43 ppm; 4.06 A): 1 out of 4 assignments used, quality = 0.96: H ALA 115 + QD2 LEU 118 OK 96 99 98 100 3.7-4.8 3.0/3937=65, 3913/2.1=61...(18) H VAL 104 - QD2 LEU 118 far 2 97 3 - 3.3-6.4 H GLY 121 - QD2 LEU 118 far 0 97 0 - 5.0-5.6 H GLY 128 - QD2 LEU 118 far 0 92 0 - 8.5-15.4 Violated in 19 structures by 0.46 A. Peak 3919 from c13no.peaks (6.90, 0.93, 26.66 ppm; 5.09 A): 2 out of 4 assignments used, quality = 1.00: HE22 GLN 107 + QD1 LEU 118 OK 100 100 100 100 1.8-3.7 2.3/3936=96, 3914/2.1=86...(15) HZ PHE 92 + QD1 LEU 118 OK 28 99 83 34 4.5-6.2 627/1313=28, 182/8292=8 QD PHE 92 - QD1 LEU 118 lone 7 87 85 9 4.4-6.3 148/8292=8 HE22 GLN 59 - QD1 LEU 118 far 0 93 0 - 7.2-8.6 Violated in 0 structures by 0.00 A. Peak 3920 from c13no.peaks (7.48, 0.93, 26.66 ppm; 4.61 A): 3 out of 3 assignments used, quality = 1.00: HE21 GLN 107 + QD1 LEU 118 OK 100 100 100 100 1.8-2.9 2.3/3936=89, 3915/2.1=78...(17) H GLN 107 + QD1 LEU 118 OK 84 85 100 99 3.7-4.7 3.3/3935=81, 4.3/3936=61...(9) H SER 111 + QD1 LEU 118 OK 38 65 68 85 5.2-5.6 553/3924=36, 1265=32...(11) Violated in 0 structures by 0.00 A. Peak 3921 from c13no.peaks (7.84, 0.93, 26.66 ppm; 3.68 A): 1 out of 2 assignments used, quality = 0.99: H LEU 118 + QD1 LEU 118 OK 99 99 100 100 2.9-3.6 3916/2.1=72, 3912/2.1=69...(13) H GLU 114 - QD1 LEU 118 far 0 97 0 - 5.6-6.2 Violated in 0 structures by 0.00 A. Peak 3922 from c13no.peaks (7.96, 0.93, 26.66 ppm; 4.07 A): 2 out of 4 assignments used, quality = 0.99: H VAL 104 + QD1 LEU 118 OK 93 100 98 96 2.4-4.4 3.0/3941=67, ~3938=37...(9) H ALA 115 + QD1 LEU 118 OK 90 90 100 100 3.8-4.4 3.0/3942=74, 3917/2.1=70...(17) H GLY 121 - QD1 LEU 118 far 0 100 0 - 6.2-6.8 H GLY 128 - QD1 LEU 118 far 0 76 0 - 8.3-16.6 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 3 assignments used, quality = 0.00: HE1 HIS 51 - QD1 LEU 418 far 0 65 0 - 5.8-40.8 H LEU 93 - QD1 LEU 118 far 0 100 0 - 6.6-8.2 H LEU 62 - QD1 LEU 118 far 0 97 0 - 9.5-10.9 Violated in 20 structures by 2.80 A. Peak 3924 from c13no.peaks (4.46, 0.93, 26.66 ppm; 4.12 A): 1 out of 2 assignments used, quality = 0.97: HA PRO 109 + QD1 LEU 118 OK 97 100 100 98 2.8-3.8 3.6/3940=60, ~3689=34...(12) HA PRO 126 - QD1 LEU 118 far 0 83 0 - 9.4-15.2 Violated in 0 structures by 0.00 A. Peak 3925 from c13no.peaks (0.93, 1.93, 26.98 ppm; 2.58 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 118 + HG LEU 118 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 118 + HG LEU 118 OK 85 85 100 100 2.1-2.1 2.1=100 QD1 LEU 93 - HG LEU 118 far 0 100 0 - 5.4-8.0 QG1 VAL 88 - HG LEU 118 far 0 65 0 - 8.1-9.6 HB3 LEU 96 - HG LEU 118 far 0 93 0 - 8.6-9.6 Violated in 0 structures by 0.00 A. Peak 3926 from c13no.peaks (0.91, 1.93, 26.98 ppm; 2.58 A): 2 out of 6 assignments used, quality = 1.00: QD2 LEU 118 + HG LEU 118 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 118 + HG LEU 118 OK 90 90 100 100 2.1-2.1 2.1=100 QG2 ILE 100 - HG LEU 118 far 0 90 0 - 4.9-6.8 QD1 LEU 93 - HG LEU 118 far 0 85 0 - 5.4-8.0 QG1 VAL 88 - HG LEU 118 far 0 98 0 - 8.1-9.6 HB3 LEU 96 - HG LEU 118 far 0 100 0 - 8.6-9.6 Violated in 0 structures by 0.00 A. Peak 3927 from c13no.peaks (1.47, 1.93, 26.98 ppm; 3.64 A): 1 out of 2 assignments used, quality = 1.00: HB3 LEU 118 + HG LEU 118 OK 100 100 100 100 2.4-3.0 3.0=100 QB ALA 102 - HG LEU 118 far 0 81 0 - 8.7-10.5 Violated in 0 structures by 0.00 A. Peak 3928 from c13no.peaks (1.47, 0.93, 26.66 ppm; 3.25 A): 1 out of 2 assignments used, quality = 1.00: HB3 LEU 118 + QD1 LEU 118 OK 100 100 100 100 2.0-2.4 3.1=100 QB ALA 102 - QD1 LEU 118 far 0 81 0 - 6.3-7.8 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 9 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 2 65 3 - 1.9-5.3 HB3 ARG 103 - QD2 LEU 118 far 0 78 0 - 3.9-7.2 HG LEU 122 - QD2 LEU 118 far 0 100 0 - 4.2-6.5 HB2 LEU 93 - QD2 LEU 118 far 0 99 0 - 6.1-10.8 HB3 GLU 113 - QD2 LEU 118 far 0 83 0 - 7.0-7.9 HB3 GLN 101 - QD2 LEU 118 far 0 96 0 - 7.5-11.2 HB3 GLU 125 - QD2 LEU 118 far 0 100 0 - 8.3-12.1 HB3 GLU 81 - QD2 LEU 118 far 0 100 0 - 9.3-13.4 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 10 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 36 65 98 56 1.8-3.4 3.0/3941=27, ~3593=13...(7) HB3 ARG 103 - QD1 LEU 118 far 2 78 3 - 2.8-5.9 HG LEU 122 - QD1 LEU 118 far 0 100 0 - 5.4-6.6 HB2 LEU 93 - QD1 LEU 118 far 0 99 0 - 5.7-8.2 HB3 GLN 101 - QD1 LEU 118 far 0 96 0 - 6.1-8.9 HB3 GLU 113 - QD1 LEU 118 far 0 83 0 - 8.1-8.9 HB3 GLU 125 - QD1 LEU 118 far 0 100 0 - 9.4-12.4 HB3 GLU 81 - QD1 LEU 118 far 0 100 0 - 9.5-14.0 QB ARG 46 - QD1 LEU 418 far 0 93 0 - 10.0-17.1 Violated in 0 structures by 0.00 A. Peak 3931 from c13no.peaks (2.12, 0.93, 26.66 ppm; 3.01 A): 3 out of 9 assignments used, quality = 1.00: HB2 LEU 118 + QD1 LEU 118 OK 99 100 100 99 2.0-2.4 3.1=88, 3.0/886=38...(11) HG2 PRO 109 + QD1 LEU 118 OK 66 92 78 93 2.0-4.0 2.3/3940=44, 3.8/3924=25...(15) QB GLU 114 + QD1 LEU 118 OK 33 99 40 82 3.3-5.2 3932/2.1=23...(13) QB GLN 105 - QD1 LEU 118 far 0 68 0 - 5.2-6.2 QB GLU 85 - QD1 LEU 118 far 0 100 0 - 7.8-9.7 QG GLU 90 - QD1 LEU 118 far 0 85 0 - 7.8-11.0 HB2 PRO 112 - QD1 LEU 118 far 0 76 0 - 8.2-9.0 HG3 PRO 97 - QD1 LEU 118 far 0 81 0 - 8.6-10.9 QB GLN 59 - QD1 LEU 118 far 0 97 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 3932 from c13no.peaks (2.13, 0.91, 23.43 ppm; 3.31 A): 2 out of 9 assignments used, quality = 1.00: HB2 LEU 118 + QD2 LEU 118 OK 99 99 100 100 2.2-3.2 3.1=100 QB GLU 114 + QD2 LEU 118 OK 74 95 83 94 2.8-4.6 2.5/3879=47, 3.9/3917=32...(12) HG2 PRO 109 - QD2 LEU 118 far 12 81 15 - 3.9-5.8 HB2 PRO 112 - QD2 LEU 118 far 0 60 0 - 8.4-9.2 HG3 PRO 97 - QD2 LEU 118 far 0 65 0 - 8.6-12.2 QB GLU 85 - QD2 LEU 118 far 0 100 0 - 8.6-10.5 QB GLN 59 - QD2 LEU 118 far 0 89 0 - 8.7-10.2 QG GLU 53 - QD2 LEU 418 far 0 68 0 - 9.7-23.7 QG GLU 90 - QD2 LEU 118 far 0 95 0 - 9.8-13.0 Violated in 0 structures by 0.00 A. Peak 3933 from c13no.peaks (2.30, 0.91, 23.43 ppm; 3.53 A): 1 out of 3 assignments used, quality = 0.99: QB GLN 107 + QD2 LEU 118 OK 99 100 100 99 2.8-3.8 3935/2.1=71, 2.1/3934=63...(9) HG2 PRO 97 - QD2 LEU 118 far 0 87 0 - 7.7-12.4 QG GLU 125 - QD2 LEU 118 far 0 100 0 - 8.6-11.0 Violated in 12 structures by 0.11 A. Peak 3934 from c13no.peaks (2.44, 0.91, 23.43 ppm; 3.71 A): 1 out of 3 assignments used, quality = 1.00: QG GLN 107 + QD2 LEU 118 OK 100 100 100 100 2.0-4.4 2.1/3933=73, 3936/2.1=69...(13) HG2 GLU 113 - QD2 LEU 118 far 0 65 0 - 6.4-9.5 HG3 GLN 59 - QD2 LEU 118 far 0 97 0 - 9.0-10.6 Violated in 11 structures by 0.16 A. Peak 3935 from c13no.peaks (2.30, 0.93, 26.66 ppm; 3.38 A): 1 out of 4 assignments used, quality = 0.97: QB GLN 107 + QD1 LEU 118 OK 97 100 100 97 1.8-2.8 3933/2.1=62, 2.1/3936=58...(10) QG GLU 125 - QD1 LEU 118 far 0 100 0 - 9.0-11.6 HG2 PRO 97 - QD1 LEU 118 far 0 87 0 - 9.2-11.0 HB VAL 88 - QD1 LEU 118 far 0 81 0 - 9.6-11.3 Violated in 2 structures by 0.06 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 1.8-4.0 2.1/3935=76, 3934/2.1=68...(15) HG2 GLU 113 - QD1 LEU 118 far 0 65 0 - 7.2-9.8 HG3 GLN 59 - QD1 LEU 118 far 0 97 0 - 9.9-11.6 Violated in 11 structures by 0.05 A. Peak 3937 from c13no.peaks (3.95, 0.91, 23.43 ppm; 3.83 A): 1 out of 9 assignments used, quality = 0.93: HA ALA 115 + QD2 LEU 118 OK 93 93 100 100 2.0-3.3 3942/2.1=80, 3.0/3917=54...(16) HA ALA 116 - QD2 LEU 118 far 2 68 3 - 4.3-5.8 QA GLY 121 - QD2 LEU 118 far 0 68 0 - 5.0-6.1 HA GLN 105 - QD2 LEU 118 far 0 76 0 - 6.2-8.1 QA GLY 127 - QD2 LEU 118 far 0 89 0 - 6.3-13.5 HA PRO 112 - QD2 LEU 118 far 0 60 0 - 6.4-7.6 QA GLY 106 - QD2 LEU 118 far 0 100 0 - 6.8-7.8 HA LEU 89 - QD2 LEU 118 far 0 92 0 - 7.6-9.4 HA GLN 59 - QD2 LEU 118 far 0 100 0 - 8.6-10.0 Violated in 0 structures by 0.00 A. Peak 3938 from c13no.peaks (3.81, 0.91, 23.43 ppm; 3.96 A): 1 out of 10 assignments used, quality = 0.86: HA VAL 104 + QD2 LEU 118 OK 86 89 100 98 2.2-4.4 3941/2.1=43, 3586/3.1=39...(13) QA GLY 128 - QD2 LEU 118 far 0 73 0 - 6.7-15.3 HA GLU 113 - QD2 LEU 118 far 0 90 0 - 6.8-7.3 HA2 GLY 110 - QD2 LEU 118 far 0 100 0 - 6.9-7.9 HD2 PRO 97 - QD2 LEU 118 far 0 100 0 - 8.2-12.1 HD3 PRO 58 - QD2 LEU 118 far 0 100 0 - 8.3-9.9 HD3 PRO 112 - QD2 LEU 118 far 0 99 0 - 8.6-9.5 HA3 GLY 94 - QD2 LEU 118 far 0 68 0 - 8.8-13.7 HD2 PRO 126 - QD2 LEU 118 far 0 99 0 - 9.5-14.5 HA GLU 54 - QD2 LEU 118 far 0 89 0 - 9.7-13.1 Violated in 18 structures by 0.25 A. Peak 3939 from c13no.peaks (3.64, 0.91, 23.43 ppm; 4.35 A): 1 out of 1 assignment used, quality = 0.76: HD2 PRO 109 + QD2 LEU 118 OK 76 76 100 100 3.7-4.4 3940/2.1=87, 3.0/3689=50...(12) Violated in 5 structures by 0.01 A. Peak 3940 from c13no.peaks (3.64, 0.93, 26.66 ppm; 3.66 A): 1 out of 1 assignment used, quality = 0.74: HD2 PRO 109 + QD1 LEU 118 OK 74 76 100 97 2.0-2.8 3939/2.1=52, 3.6/3924=42...(14) 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 8 assignments used, quality = 0.96: HA VAL 104 + QD1 LEU 118 OK 96 99 100 96 1.8-2.3 3586/3.1=38...(15) HA2 GLY 110 - QD1 LEU 118 far 0 63 0 - 6.5-7.1 HA GLU 113 - QD1 LEU 118 far 0 99 0 - 7.3-7.9 HD2 PRO 97 - QD1 LEU 118 far 0 65 0 - 7.8-10.5 HD3 PRO 112 - QD1 LEU 118 far 0 92 0 - 8.3-8.9 HA3 GLY 94 - QD1 LEU 118 far 0 100 0 - 9.1-11.3 HD3 PRO 58 - QD1 LEU 118 far 0 73 0 - 9.2-10.2 HA LEU 62 - QD1 LEU 118 far 0 97 0 - 9.3-10.6 Violated in 0 structures by 0.00 A. Peak 3942 from c13no.peaks (3.94, 0.93, 26.66 ppm; 3.33 A): 1 out of 7 assignments used, quality = 0.96: HA ALA 115 + QD1 LEU 118 OK 96 99 100 97 1.9-2.1 3937/2.1=53, 3888/2.1=42...(17) HA GLN 105 - QD1 LEU 118 far 3 60 5 - 4.2-5.9 HA ALA 116 - QD1 LEU 118 far 0 83 0 - 5.1-5.9 QA GLY 106 - QD1 LEU 118 far 0 99 0 - 5.4-6.5 HA LEU 89 - QD1 LEU 118 far 0 98 0 - 6.4-8.0 QA GLY 127 - QD1 LEU 118 far 0 76 0 - 6.8-14.2 HA GLN 59 - QD1 LEU 118 far 0 97 0 - 9.1-10.3 Violated in 0 structures by 0.00 A. Peak 3943 from c13no.peaks (3.49, 1.93, 26.98 ppm; 4.42 A): 0 out of 1 assignment used, quality = 0.00: HA VAL 119 - HG LEU 118 far 7 100 8 - 4.7-6.0 Violated in 20 structures by 1.23 A. Peak 3944 from c13no.peaks (1.90, 3.49, 67.15 ppm; 3.95 A): 0 out of 5 assignments used, quality = 0.00: HB3 ARG 103 - HA VAL 119 lone 4 85 25 19 3.6-6.1 3556/4006=15, 3556/3946=4 HG LEU 96 - HA VAL 119 far 0 76 0 - 5.3-7.4 HB2 ARG 124 - HA VAL 119 far 0 100 0 - 7.2-10.1 QB ALA 61 - HA VAL 119 far 0 100 0 - 8.0-9.2 HB3 PRO 109 - HA VAL 119 far 0 97 0 - 9.5-10.4 Violated in 18 structures by 0.89 A. Peak 3945 from c13no.peaks (1.58, 3.49, 67.15 ppm; 4.61 A): 2 out of 2 assignments used, quality = 1.00: HB3 LEU 122 + HA VAL 119 OK 99 99 100 100 3.7-4.8 1879=97, 3.1/4006=83...(9) HG12 ILE 100 + HA VAL 119 OK 80 100 80 99 2.3-5.8 3953/3958=75...(9) Violated in 0 structures by 0.00 A. Peak 3946 from c13no.peaks (0.90, 3.49, 67.15 ppm; 3.18 A): 3 out of 7 assignments used, quality = 0.97: QG2 ILE 100 + HA VAL 119 OK 91 100 100 91 1.6-2.0 1610/3.2=48, 3.0/2730=29...(12) QD1 LEU 122 + HA VAL 119 OK 57 63 100 90 1.8-3.5 4006=51, 2.1/4002=41...(6) QD1 ILE 100 + HA VAL 119 OK 35 89 55 71 3.0-4.6 2730=30, ~3953=19...(7) QQG VAL 104 - HA VAL 119 poor 14 71 20 - 3.6-5.2 QD2 LEU 122 - HA VAL 119 poor 12 60 20 - 2.8-5.2 QD2 LEU 118 - HA VAL 119 far 2 87 3 - 2.8-6.0 HB3 LEU 96 - HA VAL 119 far 0 76 0 - 5.8-7.8 Violated in 0 structures by 0.00 A. Peak 3947 from c13no.peaks (0.55, 3.49, 67.15 ppm; 4.95 A): 1 out of 1 assignment used, quality = 0.99: QD1 LEU 96 + HA VAL 119 OK 99 99 100 100 4.0-4.7 3319/3958=89...(12) Violated in 1 structures by 0.02 A. Peak 3948 from c13no.peaks (-0.08, 3.49, 67.15 ppm; 5.42 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 96 + HA VAL 119 OK 99 99 100 100 3.9-4.6 1744/3958=95...(13) Violated in 0 structures by 0.00 A. Peak 3949 from c13no.peaks (-0.07, 1.09, 24.72 ppm; 3.29 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 96 + QG1 VAL 119 OK 100 100 100 100 1.7-2.1 1744=92, 2.1/3951=67...(16) Violated in 0 structures by 0.00 A. Peak 3950 from c13no.peaks (0.28, 1.09, 24.72 ppm; 4.14 A): 0 out of 1 assignment used, quality = 0.00: QD2 LEU 62 - QG1 VAL 119 far 12 100 13 - 4.8-6.0 Violated in 20 structures by 1.22 A. Peak 3951 from c13no.peaks (0.53, 1.09, 24.72 ppm; 3.20 A): 1 out of 1 assignment used, quality = 0.99: QD1 LEU 96 + QG1 VAL 119 OK 99 99 100 100 1.6-1.9 3319=87, 2.1/3949=62...(15) Violated in 0 structures by 0.00 A. Peak 3952 from c13no.peaks (1.85, 1.09, 24.72 ppm; 3.43 A): 2 out of 5 assignments used, quality = 0.89: HG LEU 96 + QG1 VAL 119 OK 83 85 100 98 3.2-3.7 2.1/3951=71, 2.1/3949=69...(8) HB2 LEU 122 + QG1 VAL 119 OK 35 99 38 93 3.6-5.6 3956/2.1=57...(9) HG2 ARG 103 - QG1 VAL 119 far 0 78 0 - 4.5-7.3 HG2 GLN 91 - QG1 VAL 119 far 0 89 0 - 8.8-10.9 QB ARG 66 - QG1 VAL 119 far 0 99 0 - 9.5-11.1 Violated in 7 structures by 0.02 A. Peak 3953 from c13no.peaks (1.58, 1.09, 24.72 ppm; 3.90 A): 1 out of 4 assignments used, quality = 0.93: HG12 ILE 100 + QG1 VAL 119 OK 93 100 98 95 2.9-4.8 3468/3951=44...(11) HB3 LEU 122 - QG1 VAL 119 far 2 99 3 - 4.8-6.6 QB ALA 63 - QG1 VAL 119 far 0 63 0 - 8.9-9.7 QG ARG 66 - QG1 VAL 119 far 0 93 0 - 9.4-11.8 Violated in 7 structures by 0.23 A. Peak 3955 from c13no.peaks (1.95, 0.98, 21.81 ppm; 3.83 A): 1 out of 10 assignments used, quality = 0.53: QB ARG 123 + QG2 VAL 119 OK 53 81 80 82 3.4-5.2 2.2/4025=72...(3) HG LEU 118 - QG2 VAL 119 poor 20 87 23 - 3.5-6.3 HG LEU 122 - QG2 VAL 119 poor 17 87 20 - 3.8-6.2 HB VAL 104 - QG2 VAL 119 far 12 95 13 - 4.3-6.3 HB3 GLN 101 - QG2 VAL 119 far 0 100 0 - 6.9-8.9 HB3 GLU 125 - QG2 VAL 119 far 0 89 0 - 7.5-10.1 HB2 LEU 93 - QG2 VAL 119 far 0 78 0 - 7.7-9.4 HB2 GLU 53 - QG2 VAL 119 far 0 81 0 - 8.1-10.3 HB2 LEU 65 - QG2 VAL 119 far 0 99 0 - 8.6-11.2 HB3 PRO 126 - QG2 VAL 119 far 0 60 0 - 9.6-14.5 Violated in 18 structures by 0.68 A. Peak 3956 from c13no.peaks (1.85, 0.98, 21.81 ppm; 3.82 A): 1 out of 5 assignments used, quality = 0.32: HB2 LEU 122 + QG2 VAL 119 OK 32 99 35 91 3.6-6.2 1882/3.2=45...(8) HG LEU 96 - QG2 VAL 119 far 13 85 15 - 4.2-5.5 HG2 ARG 103 - QG2 VAL 119 far 0 78 0 - 5.5-9.0 QB ARG 66 - QG2 VAL 119 far 0 99 0 - 8.6-11.4 HG2 GLN 91 - QG2 VAL 119 far 0 89 0 - 9.3-11.6 Violated in 20 structures by 1.04 A. Peak 3957 from c13no.peaks (2.79, 0.98, 21.81 ppm; 4.80 A): 2 out of 2 assignments used, quality = 0.97: HB2 ASP 120 + QG2 VAL 119 OK 89 89 100 100 2.7-4.1 1491=84, 804/806=81...(5) QB TYR 52 + QG2 VAL 119 OK 77 100 78 99 5.2-5.9 2.1/250=92, 229/238=76...(4) 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 = 1.00: HA VAL 119 + QG1 VAL 119 OK 100 100 100 100 2.1-2.7 3.2=93, 3.0/3969=51...(13) Violated in 0 structures by 0.00 A. Peak 3959 from c13no.peaks (3.92, 1.09, 24.72 ppm; 3.61 A): 2 out of 4 assignments used, quality = 0.98: HA ALA 116 + QG1 VAL 119 OK 97 98 100 99 2.4-3.8 1759/2.1=58, 3883=58...(12) HA ALA 115 + QG1 VAL 119 OK 36 81 75 60 3.8-5.0 3883=29, 586/8239=15...(5) HA LEU 89 - QG1 VAL 119 far 0 83 0 - 6.8-7.8 HD2 PRO 98 - QG1 VAL 119 far 0 87 0 - 8.4-9.6 Violated in 2 structures by 0.01 A. Peak 3960 from c13no.peaks (3.92, 2.27, 32.13 ppm; 3.56 A): 0 out of 4 assignments used, quality = 0.00: HA ALA 116 - HB VAL 119 far 17 98 18 - 2.7-5.6 HA ALA 115 - HB VAL 119 far 0 81 0 - 5.5-7.9 HD2 PRO 98 - HB VAL 119 far 0 87 0 - 8.9-12.9 HA LEU 89 - HB VAL 119 far 0 83 0 - 9.4-11.2 Violated in 16 structures by 1.15 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 3.0-3.5 616=99, 3995/4006=80...(10) HE21 GLN 101 - HA VAL 119 far 0 60 0 - 7.8-10.2 Violated in 0 structures by 0.00 A. Peak 3964 from c13no.peaks (7.90, 3.49, 67.15 ppm; 3.76 A): 1 out of 1 assignment used, quality = 1.00: H VAL 119 + HA VAL 119 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 3965 from c13no.peaks (8.40, 3.49, 67.15 ppm; 4.41 A): 1 out of 1 assignment used, quality = 0.95: H ASP 120 + HA VAL 119 OK 95 95 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 3966 from c13no.peaks (6.90, 2.27, 32.13 ppm; 4.66 A): 1 out of 4 assignments used, quality = 0.99: HZ PHE 92 + HB VAL 119 OK 99 99 100 100 2.2-4.3 174/2.1=95, 181/2.1=91...(12) HE22 GLN 59 - HB VAL 119 far 9 90 10 - 4.9-9.0 QD PHE 92 - HB VAL 119 far 4 83 5 - 5.5-6.8 HE22 GLN 107 - HB VAL 119 far 0 100 0 - 6.3-10.3 Violated in 0 structures by 0.00 A. Peak 3967 from c13no.peaks (7.90, 2.27, 32.13 ppm; 3.41 A): 1 out of 1 assignment used, quality = 1.00: H VAL 119 + HB VAL 119 OK 100 100 100 100 2.2-3.6 1309=90, 1312/2.1=75...(8) Violated in 16 structures by 0.14 A. Peak 3968 from c13no.peaks (8.40, 2.27, 32.13 ppm; 3.78 A): 1 out of 2 assignments used, quality = 0.94: H ASP 120 + HB VAL 119 OK 94 95 100 99 2.5-4.1 806/2.1=67, 3970/2.1=65...(8) H ALA 55 - HB VAL 119 far 0 100 0 - 8.6-11.3 Violated in 10 structures by 0.09 A. Peak 3969 from c13no.peaks (7.91, 1.09, 24.72 ppm; 3.01 A): 1 out of 3 assignments used, quality = 0.99: H VAL 119 + QG1 VAL 119 OK 99 99 100 100 1.7-2.8 1312=96, 1309/2.1=56...(14) H GLN 91 - QG1 VAL 119 far 0 99 0 - 9.0-9.7 H GLY 128 - QG1 VAL 119 far 0 60 0 - 9.7-15.9 Violated in 0 structures by 0.00 A. Peak 3970 from c13no.peaks (8.40, 1.09, 24.72 ppm; 3.94 A): 1 out of 2 assignments used, quality = 0.95: H ASP 120 + QG1 VAL 119 OK 95 95 100 100 3.0-4.1 807=94, 3968/2.1=74...(10) H ALA 55 - QG1 VAL 119 far 0 100 0 - 8.1-10.2 Violated in 4 structures by 0.01 A. Peak 3972 from c13no.peaks (6.91, 1.09, 24.72 ppm; 3.55 A): 2 out of 5 assignments used, quality = 0.98: HZ PHE 92 + QG1 VAL 119 OK 92 92 100 100 1.8-3.0 174=92, 2.2/163=66...(15) QD PHE 92 + QG1 VAL 119 OK 81 97 85 99 3.4-4.5 2.2/163=66, 3.8/174=44...(13) HE22 GLN 107 - QG1 VAL 119 far 2 99 3 - 3.7-7.8 HE22 GLN 59 - QG1 VAL 119 far 0 99 0 - 5.4-6.9 H LEU 96 - QG1 VAL 119 far 0 63 0 - 5.4-6.2 Violated in 0 structures by 0.00 A. Peak 3973 from c13no.peaks (7.05, 1.09, 24.72 ppm; 3.61 A): 1 out of 1 assignment used, quality = 0.99: QE PHE 92 + QG1 VAL 119 OK 99 99 100 100 1.7-3.0 163=99, 2.2/174=69...(18) Violated in 0 structures by 0.00 A. Peak 3974 from c13no.peaks (6.55, 0.98, 21.81 ppm; 4.11 A): 1 out of 1 assignment used, quality = 0.96: QE TYR 52 + QG2 VAL 119 OK 96 96 100 100 1.8-3.7 238=94, 231/2.1=86...(17) Violated in 0 structures by 0.00 A. Peak 3975 from c13no.peaks (6.55, 1.09, 24.72 ppm; 5.13 A): 1 out of 1 assignment used, quality = 0.96: QE TYR 52 + QG1 VAL 119 OK 96 96 100 100 2.2-3.8 231/2.1=96, 238/2.1=95...(12) Violated in 0 structures by 0.00 A. Peak 3976 from c13no.peaks (6.91, 0.98, 21.81 ppm; 3.97 A): 3 out of 5 assignments used, quality = 0.98: HZ PHE 92 + QG2 VAL 119 OK 92 92 100 100 1.6-3.5 181=89, 174/2.1=75...(17) QD PHE 92 + QG2 VAL 119 OK 51 97 53 100 4.3-5.3 151/2.1=65, 2.2/3977=58...(14) HE22 GLN 59 + QG2 VAL 119 OK 45 99 63 73 3.5-5.5 164/841=26, 8254/2140=24...(7) HE22 GLN 107 - QG2 VAL 119 far 0 99 0 - 5.7-9.7 H LEU 96 - QG2 VAL 119 far 0 63 0 - 6.6-7.9 Violated in 0 structures by 0.00 A. Peak 3977 from c13no.peaks (7.05, 0.98, 21.81 ppm; 4.50 A): 1 out of 2 assignments used, quality = 1.00: QE PHE 92 + QG2 VAL 119 OK 100 100 100 100 2.2-3.5 163/2.1=92, 2.2/181=85...(20) QD PHE 50 - QG2 VAL 119 far 0 76 0 - 8.6-9.2 Violated in 0 structures by 0.00 A. Peak 3978 from c13no.peaks (7.65, 0.98, 21.81 ppm; 5.02 A): 1 out of 3 assignments used, quality = 1.00: H LEU 122 + QG2 VAL 119 OK 100 100 100 100 4.0-4.8 1326/3956=85, 616/3.2=85...(6) HE21 GLN 101 - QG2 VAL 119 far 0 60 0 - 6.6-8.7 HE21 GLN 64 - QG2 VAL 119 far 0 100 0 - 9.4-10.5 Violated in 0 structures by 0.00 A. Peak 3979 from c13no.peaks (7.90, 0.98, 21.81 ppm; 3.67 A): 1 out of 1 assignment used, quality = 1.00: H VAL 119 + QG2 VAL 119 OK 100 100 100 100 1.9-3.7 1312/2.1=83, 1309/2.1=79...(13) 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 2 assignments used, quality = 0.95: H ASP 120 + QG2 VAL 119 OK 95 95 100 100 1.8-2.9 806=95, 3968/2.1=72...(13) H ALA 55 - QG2 VAL 119 far 0 100 0 - 6.8-9.3 Violated in 0 structures by 0.00 A. Peak 3982 from c13no.peaks (7.65, 3.98, 46.40 ppm; 4.29 A): 1 out of 4 assignments used, quality = 1.00: H LEU 122 + QA GLY 121 OK 100 100 100 100 2.7-2.9 2.5=100 HE21 GLN 101 - QA GLY 106 far 0 39 0 - 6.1-10.7 HE21 GLN 59 - QA GLY 121 far 0 57 0 - 6.4-8.4 H PHE 47 - QA GLY 406 far 0 70 0 - 8.3-36.2 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 2.2-2.3 2.5=100 H VAL 104 - QA GLY 106 far 0 69 0 - 5.1-6.2 H VAL 104 - QA GLY 121 far 0 99 0 - 8.4-9.4 H ALA 115 - QA GLY 121 far 0 71 0 - 9.8-10.8 Violated in 0 structures by 0.00 A. Peak 3984 from c13no.peaks (7.65, 4.31, 56.18 ppm; 3.71 A): 1 out of 1 assignment used, quality = 1.00: H LEU 122 + HA LEU 122 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 3985 from c13no.peaks (7.79, 4.31, 56.18 ppm; 3.55 A): 1 out of 1 assignment used, quality = 0.98: H ARG 123 + HA LEU 122 OK 98 98 100 100 3.2-3.6 3.6=98, 603/3.0=58...(8) Violated in 2 structures by 0.00 A. Peak 3986 from c13no.peaks (7.66, 1.85, 42.42 ppm; 3.62 A): 1 out of 1 assignment used, quality = 0.97: H LEU 122 + HB2 LEU 122 OK 97 97 100 100 2.3-2.6 1326=86, 1327/1.8=81...(20) 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 2 assignments used, quality = 1.00: H LEU 122 + HB3 LEU 122 OK 100 100 100 100 3.6-3.7 4.0=98, 1326/1.8=97...(18) HE21 GLN 101 - HB3 LEU 122 far 0 85 0 - 9.6-12.2 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 3 assignments used, quality = 1.00: H LEU 122 + HG LEU 122 OK 100 100 100 100 1.9-2.9 1324=99, 3995/2.1=77...(16) HE21 GLN 59 - HG LEU 122 far 0 57 0 - 8.5-11.2 HE21 GLN 101 - HG LEU 122 far 0 65 0 - 9.7-12.9 Violated in 0 structures by 0.00 A. Peak 3989 from c13no.peaks (7.83, 1.93, 26.66 ppm; 4.20 A): 1 out of 2 assignments used, quality = 0.60: H ARG 123 + HG LEU 122 OK 60 60 100 99 2.2-4.7 593/1324=72, 3992/2.1=72...(7) H LEU 118 - HG LEU 122 far 0 100 0 - 5.7-6.8 Violated in 19 structures by 0.36 A. Peak 3990 from c13no.peaks (7.93, 1.93, 26.66 ppm; 4.65 A): 0 out of 1 assignment used, quality = 0.00: H GLY 128 - HG LEU 122 far 0 99 0 - 7.0-14.2 Violated in 20 structures by 6.65 A. Peak 3991 from c13no.peaks (7.65, 0.87, 23.10 ppm; 3.89 A): 1 out of 4 assignments used, quality = 1.00: H LEU 122 + QD2 LEU 122 OK 100 100 100 100 2.8-4.0 1324/2.1=91, 3995/2.1=79...(16) HE21 GLN 101 - QD2 LEU 122 far 0 65 0 - 8.1-11.6 HE21 GLN 59 - QD2 LEU 122 far 0 57 0 - 8.8-11.3 H PHE 47 - QD2 LEU 86 far 0 78 0 - 9.2-11.6 Violated in 10 structures by 0.04 A. Peak 3992 from c13no.peaks (7.83, 0.87, 23.10 ppm; 4.21 A): 1 out of 4 assignments used, quality = 0.60: H ARG 123 + QD2 LEU 122 OK 60 60 100 99 2.6-4.9 3.6/934=76, 3989/2.1=72...(9) H GLN 82 - QD2 LEU 86 far 2 65 3 - 4.9-9.3 H LEU 118 - QD2 LEU 122 far 0 100 0 - 6.5-7.4 H ALA 43 - QD2 LEU 86 far 0 48 0 - 9.7-13.0 Violated in 19 structures by 0.52 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 93 99 100 93 2.3-4.5 5.3/4007=45, 238/4005=31...(11) H ILE 100 + QD1 LEU 122 OK 56 100 65 86 3.8-6.1 3.0/4005=79, ~423=14...(5) Violated in 0 structures by 0.00 A. Peak 3995 from c13no.peaks (7.66, 0.87, 26.66 ppm; 3.37 A): 1 out of 1 assignment used, quality = 0.97: H LEU 122 + QD1 LEU 122 OK 97 97 100 100 3.3-4.1 1324/2.1=75...(19) Violated in 18 structures by 0.26 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 2 99 3 - 4.9-13.1 H ALA 115 - QD1 LEU 122 far 0 95 0 - 7.8-10.6 Violated in 20 structures by 3.53 A. Peak 3997 from c13no.peaks (8.54, 0.89, 23.10 ppm; 4.20 A): 0 out of 2 assignments used, quality = 0.00: H SER 79 - QD2 LEU 86 far 0 100 0 - 6.4-11.2 H LEU 68 - QD2 LEU 86 far 0 60 0 - 8.8-12.0 Violated in 20 structures by 4.56 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 2 100 3 - 2.6-6.2 Violated in 0 structures by 0.00 A. Peak 3999 from c13no.peaks (1.85, 1.57, 42.42 ppm; 2.78 A): 1 out of 3 assignments used, quality = 0.99: HB2 LEU 122 + HB3 LEU 122 OK 99 99 100 100 1.8-1.8 1.8=100 HG2 ARG 103 - HB3 LEU 122 poor 12 81 25 60 2.1-6.8 4012/3.1=13, ~4008=12...(13) HG LEU 96 - HB3 LEU 122 far 0 83 0 - 7.3-11.1 Violated in 0 structures by 0.00 A. Peak 4000 from c13no.peaks (1.94, 1.57, 42.42 ppm; 3.43 A): 2 out of 6 assignments used, quality = 0.99: HG LEU 122 + HB3 LEU 122 OK 98 98 100 100 3.0-3.0 3.0=100 HB3 ARG 103 + HB3 LEU 122 OK 30 65 58 79 2.2-5.5 4015/4013=23, 568/1.8=17...(17) HB3 GLU 125 - HB3 LEU 122 far 15 99 15 - 3.6-6.9 HB VAL 104 - HB3 LEU 122 far 0 78 0 - 5.6-9.7 HG LEU 118 - HB3 LEU 122 far 0 98 0 - 7.8-10.0 HB3 GLN 101 - HB3 LEU 122 far 0 99 0 - 8.5-11.3 Violated in 0 structures by 0.00 A. Peak 4001 from c13no.peaks (1.58, 4.31, 56.18 ppm; 3.14 A): 1 out of 2 assignments used, quality = 0.99: HB3 LEU 122 + HA LEU 122 OK 99 99 100 100 2.3-2.6 3.0=100 HG12 ILE 100 - HA LEU 122 far 0 100 0 - 5.5-8.5 Violated in 0 structures by 0.00 A. Peak 4002 from c13no.peaks (3.49, 1.93, 26.66 ppm; 4.14 A): 1 out of 1 assignment used, quality = 0.99: HA VAL 119 + HG LEU 122 OK 99 100 100 100 1.9-4.4 4006/2.1=87, 616/1324=69...(7) Violated in 8 structures by 0.09 A. Peak 4003 from c13no.peaks (3.95, 1.93, 26.66 ppm; 4.40 A): 1 out of 5 assignments used, quality = 0.78: QA GLY 121 + HG LEU 122 OK 78 78 100 100 3.8-4.5 2.5/1324=94, 3607=71...(17) QA GLY 127 - HG LEU 122 far 2 95 3 - 4.2-12.4 HA ALA 115 - HG LEU 122 far 0 87 0 - 7.8-8.9 QA GLY 106 - HG LEU 122 far 0 100 0 - 8.0-10.9 HA GLN 105 - HG LEU 122 far 0 85 0 - 9.9-11.7 Violated in 4 structures by 0.01 A. Peak 4004 from c13no.peaks (4.19, 1.93, 26.66 ppm; 4.46 A): 1 out of 3 assignments used, quality = 0.93: HA LEU 118 + HG LEU 122 OK 93 100 100 93 3.1-4.8 3.0/4017=68, 619/1318=56...(4) HA ARG 103 - HG LEU 122 far 10 96 10 - 4.6-7.3 HA2 GLY 57 - HG LEU 122 far 0 93 0 - 9.7-12.8 Violated in 6 structures by 0.07 A. Peak 4005 from c13no.peaks (4.00, 0.87, 26.66 ppm; 3.81 A): 1 out of 6 assignments used, quality = 0.80: HA ILE 100 + QD1 LEU 122 OK 80 96 100 84 1.8-3.6 3551/4007=27, 425=24...(13) QA GLY 121 - QD1 LEU 122 far 0 78 0 - 4.8-5.5 HA GLN 105 - QD1 LEU 122 far 0 71 0 - 6.3-8.6 HA PRO 112 - QD1 LEU 122 far 0 85 0 - 9.5-12.1 HA ARG 46 - QD1 LEU 422 far 0 87 0 - 9.7-30.9 HA PHE 92 - QD1 LEU 122 far 0 99 0 - 10.0-11.6 Violated in 1 structures by 0.01 A. Peak 4006 from c13no.peaks (3.49, 0.87, 26.66 ppm; 3.40 A): 1 out of 1 assignment used, quality = 0.93: HA VAL 119 + QD1 LEU 122 OK 93 100 100 93 1.8-3.5 4002/2.1=48, 616/3995=41...(9) Violated in 2 structures by 0.00 A. Peak 4007 from c13no.peaks (3.24, 0.87, 26.66 ppm; 3.96 A): 1 out of 3 assignments used, quality = 0.99: QD ARG 103 + QD1 LEU 122 OK 99 100 100 99 1.8-3.6 4008/2.1=77...(25) HD3 PRO 97 - QD1 LEU 122 far 0 100 0 - 6.1-8.0 QD ARG 124 - QD1 LEU 122 far 0 87 0 - 6.7-9.7 Violated in 0 structures by 0.00 A. Peak 4008 from c13no.peaks (3.25, 0.87, 23.10 ppm; 3.61 A): 1 out of 9 assignments used, quality = 0.94: QD ARG 103 + QD2 LEU 122 OK 94 100 100 94 1.7-3.4 4007/2.1=58, 2.5/4012=25...(18) HA LEU 73 - QD2 LEU 86 far 0 72 0 - 5.1-8.9 QD ARG 124 - QD2 LEU 122 far 0 71 0 - 5.4-8.5 HD3 PRO 97 - QD2 LEU 122 far 0 97 0 - 6.0-9.7 HB2 PHE 47 - QD2 LEU 86 far 0 44 0 - 8.4-11.0 HD2 ARG 108 - QD2 LEU 86 far 0 48 0 - 9.0-15.2 HD2 ARG 70 - QD2 LEU 86 far 0 62 0 - 9.5-13.6 QD ARG 46 - QD2 LEU 86 far 0 75 0 - 9.8-13.4 HD2 ARG 108 - QD2 LEU 122 far 0 71 0 - 10.0-14.7 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 5 assignments used, quality = 0.99: HB3 LEU 122 + QD2 LEU 122 OK 99 99 100 100 2.0-2.6 3.1=100 HG12 ILE 100 - QD2 LEU 122 far 2 100 3 - 2.1-8.0 QG ARG 74 - QD2 LEU 86 far 0 73 0 - 7.5-11.4 QG ARG 66 - QD2 LEU 86 far 0 66 0 - 8.1-11.3 Violated in 0 structures by 0.00 A. Peak 4011 from c13no.peaks (1.94, 0.87, 23.10 ppm; 2.67 A): 2 out of 13 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 32 83 50 78 1.9-4.5 3.4/4008=26, 4015/2.1=20...(16) HB3 GLU 125 - QD2 LEU 122 poor 20 100 20 - 2.9-6.2 HB VAL 104 - QD2 LEU 122 far 0 60 0 - 5.3-7.9 HG LEU 118 - QD2 LEU 122 far 0 100 0 - 6.5-7.8 HB2 LEU 65 - QD2 LEU 86 far 0 73 0 - 6.7-10.3 HB3 GLU 81 - QD2 LEU 86 far 0 78 0 - 6.8-10.6 HB3 GLN 101 - QD2 LEU 122 far 0 93 0 - 7.2-9.6 HB3 PRO 112 - QD2 LEU 86 far 0 42 0 - 7.5-9.8 HB2 LEU 93 - QD2 LEU 86 far 0 76 0 - 8.4-11.6 HB2 ARG 74 - QD2 LEU 86 far 0 66 0 - 8.4-12.4 HB2 LEU 93 - QD2 LEU 122 far 0 99 0 - 9.6-12.7 QB ARG 46 - QD2 LEU 422 far 0 96 0 - 9.7-13.0 Violated in 0 structures by 0.00 A. Peak 4012 from c13no.peaks (1.86, 0.87, 23.10 ppm; 2.82 A): 2 out of 7 assignments used, quality = 0.97: HB2 LEU 122 + QD2 LEU 122 OK 95 96 100 99 3.1-3.2 3.1=75, 4014/2.1=64...(13) HG2 ARG 103 + QD2 LEU 122 OK 44 65 83 81 1.9-4.5 2.5/4008=37, ~4007=18...(15) HG LEU 96 - QD2 LEU 122 far 0 93 0 - 5.6-10.6 HB2 LYS 80 - QD2 LEU 86 far 0 69 0 - 6.5-11.6 QB ARG 66 - QD2 LEU 86 far 0 78 0 - 6.7-9.9 HG2 GLN 91 - QD2 LEU 86 far 0 54 0 - 7.7-10.3 HB3 PRO 109 - QD2 LEU 86 far 0 46 0 - 9.4-11.9 Violated in 13 structures by 0.09 A. Peak 4013 from c13no.peaks (1.57, 0.87, 26.66 ppm; 2.98 A): 1 out of 3 assignments used, quality = 1.00: HB3 LEU 122 + QD1 LEU 122 OK 100 100 100 100 2.0-2.6 3.1=88, 1.8/4014=78...(18) HG12 ILE 100 - QD1 LEU 122 far 5 99 5 - 2.6-6.3 HB2 LEU 96 - QD1 LEU 122 far 0 71 0 - 5.6-8.2 Violated in 0 structures by 0.00 A. Peak 4014 from c13no.peaks (1.87, 0.87, 26.66 ppm; 2.60 A): 1 out of 4 assignments used, quality = 0.83: HB2 LEU 122 + QD1 LEU 122 OK 83 85 100 98 2.0-2.6 3.1=58, 1.8/4013=52...(18) HG LEU 96 - QD1 LEU 122 far 0 99 0 - 5.2-8.3 HB3 PRO 109 - QD1 LEU 122 far 0 85 0 - 7.8-10.6 QB ALA 61 - QD1 LEU 122 far 0 68 0 - 8.4-10.3 Violated in 1 structures by 0.00 A. Peak 4015 from c13no.peaks (1.94, 0.87, 26.66 ppm; 2.40 A): 2 out of 8 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 46 65 98 72 1.8-3.3 3.4/4007=17, 4011/2.1=11...(18) HB VAL 104 - QD1 LEU 122 far 12 78 15 - 3.0-6.3 HG LEU 118 - QD1 LEU 122 far 0 98 0 - 4.2-7.0 HB3 GLU 125 - QD1 LEU 122 far 0 99 0 - 5.2-7.4 HB3 GLN 101 - QD1 LEU 122 far 0 99 0 - 5.8-7.9 HB2 LEU 93 - QD1 LEU 122 far 0 95 0 - 7.8-10.3 QB ARG 46 - QD1 LEU 422 far 0 85 0 - 9.1-14.8 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 3.0-3.0 3.0=100 HG12 ILE 100 - HG LEU 122 far 0 99 0 - 4.4-8.6 HB2 LEU 96 - HG LEU 122 far 0 71 0 - 7.7-11.4 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 2 assignments used, quality = 0.49: HB3 LEU 118 + HG LEU 122 OK 49 76 83 78 3.8-5.1 3.0/4004=56, 540=27...(4) QB ALA 102 - HG LEU 122 far 0 100 0 - 5.3-9.0 Violated in 9 structures by 0.25 A. Peak 4018 from c13no.peaks (0.87, 1.93, 26.66 ppm; 2.40 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 122 + HG LEU 122 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 122 + HG LEU 122 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 ILE 100 - HG LEU 122 far 0 97 0 - 3.9-6.9 QQG VAL 104 - HG LEU 122 far 0 100 0 - 5.1-6.4 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 2.0-2.6 3.1=100 QD1 LEU 122 + HB3 LEU 122 OK 99 99 100 100 2.0-2.6 3.1=100 QD1 ILE 100 - HB3 LEU 122 poor 12 89 28 48 3.0-5.8 2730/1879=18...(7) QQG VAL 104 - HB3 LEU 122 far 0 98 0 - 5.1-7.5 Violated in 0 structures by 0.00 A. Peak 4021 from c13no.peaks (0.87, 4.33, 57.00 ppm; 4.38 A): 2 out of 5 assignments used, quality = 0.99: QD1 ILE 100 + HA ARG 123 OK 97 100 100 98 1.9-4.7 3484=66, 2729/1235=59...(11) QG2 ILE 100 + HA ARG 123 OK 59 71 95 88 1.9-6.4 3.0/3484=45, 4039/2.5=36...(8) QD2 LEU 122 - HA ARG 123 poor 20 99 20 - 2.4-6.0 QD1 LEU 122 - HA ARG 123 far 17 99 18 - 4.9-5.9 QQG VAL 104 - HA ARG 123 far 0 100 0 - 6.5-9.3 Violated in 1 structures by 0.03 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 103 - QD ARG 123 far 0 98 0 - 8.1-10.8 HB2 LEU 62 - QD ARG 123 far 0 100 0 - 8.4-9.9 Violated in 0 structures by 0.00 A. Peak 4023 from c13no.peaks (1.83, 3.32, 44.13 ppm; 2.86 A): 1 out of 5 assignments used, quality = 1.00: HG2 ARG 123 + QD ARG 123 OK 100 100 100 100 2.1-2.4 2.5=100 HB2 LEU 122 - QD ARG 123 far 2 78 3 - 3.2-7.2 HB ILE 100 - QD ARG 123 far 0 97 0 - 4.5-6.2 HB3 ARG 124 - QD ARG 123 far 0 65 0 - 4.9-7.9 HG2 ARG 103 - QD ARG 123 far 0 99 0 - 7.7-10.9 Violated in 0 structures by 0.00 A. Peak 4024 from c13no.peaks (1.97, 3.32, 44.13 ppm; 3.00 A): 1 out of 7 assignments used, quality = 1.00: QB ARG 123 + QD ARG 123 OK 100 100 100 100 2.0-2.6 2.2=100 HB2 GLU 53 - QD ARG 123 far 0 100 0 - 6.7-9.4 HB2 ARG 103 - QD ARG 123 far 0 76 0 - 7.2-9.8 HB VAL 104 - QD ARG 123 far 0 99 0 - 7.6-10.0 HB3 PRO 126 - QD ARG 123 far 0 98 0 - 7.7-14.0 HB3 GLN 101 - QD ARG 123 far 0 78 0 - 9.1-10.6 HG LEU 93 - QD ARG 123 far 0 73 0 - 9.8-12.7 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 1 assignment used, quality = 0.96: QG2 VAL 119 + QD ARG 123 OK 96 99 100 97 2.0-3.8 1756=63, 3955/2.2=61...(7) Violated in 2 structures by 0.01 A. Peak 4026 from c13no.peaks (0.87, 3.32, 44.13 ppm; 4.20 A): 1 out of 4 assignments used, quality = 0.96: QD1 ILE 100 + QD ARG 123 OK 96 97 100 100 2.2-3.5 2729=97, 3485/4040=36...(14) QD2 LEU 122 - QD ARG 123 poor 20 100 20 - 3.7-7.9 QD1 LEU 122 - QD ARG 123 far 5 100 5 - 4.7-7.3 QQG VAL 104 - QD ARG 123 far 0 100 0 - 6.3-7.8 Violated in 0 structures by 0.00 A. Peak 4027 from c13no.peaks (4.57, 3.32, 44.13 ppm; 3.62 A): 1 out of 2 assignments used, quality = 0.93: HA ASP 120 + QD ARG 123 OK 93 98 100 95 1.9-3.6 4031/2.2=49, 4032/2.5=47...(6) HA GLU 125 - QD ARG 123 far 0 89 0 - 8.0-10.5 Violated in 3 structures by 0.00 A. Peak 4028 from c13no.peaks (2.26, 3.32, 44.13 ppm; 4.05 A): 3 out of 4 assignments used, quality = 0.95: HB VAL 119 + QD ARG 123 OK 83 99 88 96 3.0-5.1 2.1/4025=80, ~3955=46...(5) HG2 PRO 58 + QD ARG 123 OK 55 100 95 58 2.3-4.7 1755/4025=34...(3) QG GLU 54 + QD ARG 123 OK 41 100 88 47 1.9-5.6 2190/4040=33...(3) HG2 PRO 97 - QD ARG 123 far 8 81 10 - 4.6-6.4 Violated in 0 structures by 0.00 A. Peak 4030 from c13no.peaks (3.32, 1.97, 30.87 ppm; 3.30 A): 1 out of 1 assignment used, quality = 1.00: QD ARG 123 + QB ARG 123 OK 100 100 100 100 2.0-2.6 2.2=100 Violated in 0 structures by 0.00 A. Peak 4031 from c13no.peaks (4.56, 1.97, 30.87 ppm; 4.15 A): 1 out of 2 assignments used, quality = 0.99: HA ASP 120 + QB ARG 123 OK 99 100 100 99 2.4-4.2 4027/2.2=74, 4035/2.5=63...(6) HA GLU 125 - QB ARG 123 far 0 60 0 - 5.5-7.9 Violated in 1 structures by 0.00 A. Peak 4032 from c13no.peaks (4.57, 1.75, 27.63 ppm; 4.33 A): 1 out of 4 assignments used, quality = 0.99: HA ASP 120 + HG3 ARG 123 OK 99 100 100 99 3.4-4.7 4027/2.5=81, 4035/1.8=76...(5) HA GLU 125 - HG3 ARG 103 far 0 72 0 - 7.7-13.5 HA ASP 120 - HG3 ARG 103 far 0 98 0 - 7.8-11.8 HA GLU 125 - HG3 ARG 123 far 0 76 0 - 7.9-10.3 Violated in 4 structures by 0.05 A. Peak 4033 from c13no.peaks (4.33, 1.75, 27.63 ppm; 3.57 A): 1 out of 6 assignments used, quality = 1.00: HA ARG 123 + HG3 ARG 123 OK 100 100 100 100 2.2-3.7 1232=100, 1231/1.8=78...(12) HA LEU 122 - HG3 ARG 103 far 0 83 0 - 4.8-7.5 HA LEU 122 - HG3 ARG 123 far 0 87 0 - 5.3-7.3 HA ARG 123 - HG3 ARG 103 far 0 98 0 - 6.3-10.8 HA GLN 107 - HG3 ARG 103 far 0 98 0 - 6.4-10.6 HA ARG 108 - HG3 ARG 103 far 0 91 0 - 8.8-12.8 Violated in 1 structures by 0.00 A. Peak 4034 from c13no.peaks (4.33, 1.82, 27.63 ppm; 3.47 A): 1 out of 8 assignments used, quality = 1.00: HA ARG 123 + HG2 ARG 123 OK 100 100 100 100 2.2-3.7 1231=100, 1232/1.8=76...(12) HA LEU 122 - HG2 ARG 103 far 4 80 5 - 4.1-7.3 HA ARG 123 - HG2 ARG 103 far 0 96 0 - 5.3-10.6 HA LEU 122 - HG2 ARG 123 far 0 87 0 - 5.3-6.3 HA GLN 107 - HG2 ARG 103 far 0 97 0 - 5.5-10.9 HA PRO 75 - HG LEU 86 far 0 67 0 - 8.4-12.1 HA ARG 108 - HG2 ARG 103 far 0 89 0 - 8.5-12.6 HB2 SER 111 - HG LEU 86 far 0 71 0 - 8.6-12.9 Violated in 11 structures by 0.06 A. Peak 4035 from c13no.peaks (4.56, 1.82, 27.63 ppm; 4.32 A): 1 out of 4 assignments used, quality = 0.99: HA ASP 120 + HG2 ARG 123 OK 99 100 100 99 1.8-3.8 4032/1.8=76, 4027/2.5=74...(5) HA GLU 125 - HG2 ARG 123 far 0 60 0 - 7.1-10.4 HA GLU 125 - HG2 ARG 103 far 0 54 0 - 7.1-12.2 HA ASP 120 - HG2 ARG 103 far 0 96 0 - 7.4-11.9 Violated in 0 structures by 0.00 A. Peak 4036 from c13no.peaks (0.87, 1.75, 27.63 ppm; 3.28 A): 4 out of 10 assignments used, quality = 0.99: QD1 LEU 122 + HG3 ARG 103 OK 85 97 93 95 1.9-4.2 4007/2.5=44...(20) QD1 ILE 100 + HG3 ARG 123 OK 74 100 90 83 2.1-4.8 2729/2.5=47, 4039/2.5=28...(8) QD2 LEU 122 + HG3 ARG 103 OK 59 96 68 91 1.9-4.7 4008/2.5=51, 4012/1.8=26...(16) QG2 ILE 100 + HG3 ARG 123 OK 43 71 83 74 1.9-5.5 4039/2.5=23, ~2729=19...(10) QD2 LEU 122 - HG3 ARG 123 far 17 99 18 - 2.2-8.1 QG2 ILE 100 - HG3 ARG 103 far 10 67 15 - 3.5-5.6 QQG VAL 104 - HG3 ARG 103 far 2 98 3 - 4.1-5.8 QD1 ILE 100 - HG3 ARG 103 far 2 97 3 - 4.1-7.7 QD1 LEU 122 - HG3 ARG 123 far 0 99 0 - 4.5-7.8 QQG VAL 104 - HG3 ARG 123 far 0 100 0 - 6.1-9.3 Violated in 0 structures by 0.00 A. Peak 4037 from c13no.peaks (1.83, 1.75, 27.63 ppm; 2.40 A): 2 out of 10 assignments used, quality = 1.00: HG2 ARG 123 + HG3 ARG 123 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 ARG 103 + HG3 ARG 103 OK 96 96 100 100 1.8-1.8 1.8=100 HB2 LEU 122 - HG3 ARG 123 far 2 78 3 - 3.2-6.7 HB ILE 100 - HG3 ARG 123 far 0 97 0 - 3.4-8.1 HB2 LEU 122 - HG3 ARG 103 far 0 74 0 - 3.9-6.9 HB3 ARG 124 - HG3 ARG 123 far 0 65 0 - 4.0-7.9 HB ILE 100 - HG3 ARG 103 far 0 93 0 - 4.6-7.4 HG2 ARG 103 - HG3 ARG 123 far 0 99 0 - 6.9-10.8 HG2 ARG 123 - HG3 ARG 103 far 0 98 0 - 7.9-10.9 HB3 ARG 124 - HG3 ARG 103 far 0 61 0 - 8.5-14.2 Violated in 0 structures by 0.00 A. Peak 4038 from c13no.peaks (0.87, 1.82, 27.63 ppm; 3.07 A): 4 out of 11 assignments used, quality = 0.99: QD1 LEU 122 + HG2 ARG 103 OK 81 97 93 91 1.8-4.0 4007/2.5=38...(18) QD2 LEU 122 + HG2 ARG 103 OK 71 97 85 86 1.9-4.5 4008/2.5=45, ~4007=22...(16) QD2 LEU 86 + HG LEU 86 OK 67 67 100 100 2.1-2.1 2.1=100 QD1 ILE 100 + HG2 ARG 123 OK 30 97 38 84 2.0-4.7 2729/2.5=40, 631=24...(10) QD2 LEU 122 - HG2 ARG 123 far 10 100 10 - 3.0-7.3 QD1 ILE 100 - HG2 ARG 103 far 0 91 0 - 4.0-8.2 QQG VAL 104 - HG2 ARG 103 far 0 96 0 - 4.3-5.8 QD1 LEU 122 - HG2 ARG 123 far 0 100 0 - 4.6-6.8 QQG VAL 104 - HG2 ARG 123 far 0 100 0 - 6.3-8.5 QG2 VAL 77 - HG LEU 86 far 0 75 0 - 7.2-11.6 Violated in 0 structures by 0.00 A. Peak 4039 from c13no.peaks (0.89, 1.97, 30.87 ppm; 3.34 A): 2 out of 6 assignments used, quality = 0.78: QD1 ILE 100 + QB ARG 123 OK 58 99 68 86 2.0-4.9 2729/2.2=52, 3484/2.5=30...(13) QG2 ILE 100 + QB ARG 123 OK 47 95 60 83 2.2-5.8 ~2729=23, ~4026=21...(15) QD2 LEU 122 - QB ARG 123 poor 17 85 20 - 2.2-6.3 QD1 LEU 122 - QB ARG 123 far 2 87 3 - 4.2-6.5 QQG VAL 104 - QB ARG 123 far 0 92 0 - 6.3-8.9 QD2 LEU 118 - QB ARG 123 far 0 63 0 - 7.4-9.5 Violated in 15 structures by 0.32 A. Peak 4040 from c13no.peaks (6.55, 3.32, 44.13 ppm; 5.27 A): 1 out of 1 assignment used, quality = 0.98: QE TYR 52 + QD ARG 123 OK 98 99 100 99 2.9-4.4 238/4025=86...(5) Violated in 0 structures by 0.00 A. Peak 4041 from c13no.peaks (7.83, 3.32, 44.13 ppm; 4.67 A): 1 out of 2 assignments used, quality = 0.76: H ARG 123 + QD ARG 123 OK 76 76 100 100 2.1-4.6 4044/2.5=81, 4043/2.5=80...(11) H LEU 118 - QD ARG 123 far 0 99 0 - 7.1-8.7 Violated in 0 structures by 0.00 A. Peak 4042 from c13no.peaks (8.39, 3.32, 44.13 ppm; 5.34 A): 1 out of 2 assignments used, quality = 1.00: H ASP 120 + QD ARG 123 OK 100 100 100 100 3.6-5.2 3.0/4027=94, 806/4025=85...(7) H ALA 55 - QD ARG 123 lone 12 97 70 17 4.9-7.4 4.3/4028=16 Violated in 0 structures by 0.00 A. Peak 4043 from c13no.peaks (7.82, 1.75, 27.63 ppm; 4.02 A): 1 out of 4 assignments used, quality = 0.92: H ARG 123 + HG3 ARG 123 OK 92 92 100 100 1.8-4.4 4044/1.8=78, 3.0/1232=73...(11) H LEU 118 - HG3 ARG 103 far 0 89 0 - 5.9-10.7 H ARG 123 - HG3 ARG 103 far 0 88 0 - 6.3-9.4 H LEU 118 - HG3 ARG 123 far 0 93 0 - 8.0-10.3 Violated in 3 structures by 0.05 A. Peak 4044 from c13no.peaks (7.82, 1.82, 27.63 ppm; 3.95 A): 1 out of 4 assignments used, quality = 0.92: H ARG 123 + HG2 ARG 123 OK 92 92 100 100 1.9-3.3 4043/1.8=73, 3.0/1231=70...(12) H LEU 118 - HG2 ARG 103 far 0 87 0 - 5.1-10.8 H ARG 123 - HG2 ARG 103 far 0 86 0 - 5.9-8.9 H LEU 118 - HG2 ARG 123 far 0 93 0 - 7.7-8.6 Violated in 0 structures by 0.00 A. Peak 4046 from c13no.peaks (7.80, 4.33, 57.00 ppm; 3.72 A): 1 out of 1 assignment used, quality = 1.00: H ARG 123 + HA ARG 123 OK 100 100 100 100 2.7-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 4047 from c13no.peaks (8.01, 4.33, 57.00 ppm; 4.11 A): 1 out of 1 assignment used, quality = 0.97: H ARG 124 + HA ARG 123 OK 97 97 100 100 2.5-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 4048 from c13no.peaks (7.81, 1.97, 30.87 ppm; 3.42 A): 1 out of 3 assignments used, quality = 0.99: H ARG 123 + QB ARG 123 OK 99 99 100 100 2.1-2.8 3.4=100 H LEU 118 - QB ARG 123 far 0 76 0 - 8.0-9.3 H ALA 61 - QB ARG 123 far 0 81 0 - 9.0-10.7 Violated in 0 structures by 0.00 A. Peak 4050 from c13no.peaks (3.23, 1.80, 31.47 ppm; 3.86 A): 1 out of 2 assignments used, quality = 0.99: QD ARG 124 + HB3 ARG 124 OK 99 99 100 100 2.0-2.9 3.1=100 QD ARG 103 - HB3 ARG 124 far 0 89 0 - 6.1-11.5 Violated in 0 structures by 0.00 A. Peak 4051 from c13no.peaks (1.89, 3.22, 43.48 ppm; 2.80 A): 1 out of 3 assignments used, quality = 0.93: HB2 ARG 124 + QD ARG 124 OK 93 99 100 94 2.0-2.6 3.1=73, 1.8/4052=62...(5) QB ALA 61 - QD ARG 124 far 0 100 0 - 8.4-13.4 HB3 ARG 103 - QD ARG 124 far 0 71 0 - 9.1-13.1 Violated in 0 structures by 0.00 A. Peak 4052 from c13no.peaks (1.80, 3.22, 43.48 ppm; 2.91 A): 1 out of 3 assignments used, quality = 0.97: HB3 ARG 124 + QD ARG 124 OK 97 100 100 97 2.0-2.9 3.1=82, 1.8/4051=70...(6) HG2 ARG 123 - QD ARG 124 far 2 78 3 - 3.1-8.0 HB ILE 100 - QD ARG 124 far 0 92 0 - 9.4-12.3 Violated in 0 structures by 0.00 A. Peak 4053 from c13no.peaks (1.68, 3.22, 43.48 ppm; 2.74 A): 1 out of 1 assignment used, quality = 1.00: QG ARG 124 + QD ARG 124 OK 100 100 100 100 2.0-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 4054 from c13no.peaks (1.80, 1.68, 27.31 ppm; 2.79 A): 1 out of 3 assignments used, quality = 1.00: HB3 ARG 124 + QG ARG 124 OK 100 100 100 100 2.1-2.5 2.5=100 HG2 ARG 123 - QG ARG 124 far 4 78 5 - 2.0-7.7 HB ILE 100 - QG ARG 124 far 0 92 0 - 8.3-11.5 Violated in 0 structures by 0.00 A. Peak 4055 from c13no.peaks (1.89, 1.68, 27.31 ppm; 2.94 A): 1 out of 3 assignments used, quality = 0.99: HB2 ARG 124 + QG ARG 124 OK 99 99 100 100 2.2-2.5 2.5=100 HB3 ARG 103 - QG ARG 124 far 0 71 0 - 7.6-12.0 QB ALA 61 - QG ARG 124 far 0 100 0 - 9.1-13.5 Violated in 0 structures by 0.00 A. Peak 4056 from c13no.peaks (7.99, 4.37, 56.29 ppm; 3.95 A): 1 out of 2 assignments used, quality = 0.96: H ARG 124 + HA ARG 124 OK 96 96 100 100 2.8-2.9 3.0=100 H GLY 121 - HA ARG 124 far 0 73 0 - 7.3-9.1 Violated in 0 structures by 0.00 A. Peak 4057 from c13no.peaks (8.00, 1.90, 31.47 ppm; 4.11 A): 1 out of 3 assignments used, quality = 1.00: H ARG 124 + HB2 ARG 124 OK 100 100 100 100 2.5-4.0 4.0=100 H ARG 108 - HB3 ARG 103 far 0 32 0 - 6.5-9.7 H ARG 124 - HB3 ARG 103 far 0 45 0 - 6.6-9.9 Violated in 0 structures by 0.00 A. Peak 4059 from c13no.peaks (8.00, 1.80, 31.47 ppm; 4.47 A): 1 out of 1 assignment used, quality = 1.00: H ARG 124 + HB3 ARG 124 OK 100 100 100 100 2.6-3.8 4.0=100 Violated in 0 structures by 0.00 A. Peak 4060 from c13no.peaks (-0.06, 2.06, 29.90 ppm; 5.39 A): 1 out of 2 assignments used, quality = 0.71: QD2 LEU 96 + HB2 GLN 101 OK 71 72 98 100 2.7-4.4 2.1/4062=92, 4064/1.8=81...(35) QD2 LEU 96 - HB2 GLU 125 far 0 92 0 - 7.4-12.8 Violated in 5 structures by 0.09 A. Peak 4061 from c13no.peaks (0.33, 2.06, 29.90 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 4062 from c13no.peaks (0.55, 2.06, 29.90 ppm; 4.61 A): 1 out of 2 assignments used, quality = 0.83: QD1 LEU 96 + HB2 GLN 101 OK 83 83 100 100 2.1-3.9 3331/3.0=80, 3513/1.8=77...(35) QD1 LEU 96 - HB2 GLU 125 far 0 100 0 - 9.6-13.3 Violated in 3 structures by 0.03 A. Peak 4063 from c13no.peaks (2.06, 1.94, 29.90 ppm; 2.40 A): 3 out of 10 assignments used, quality = 1.00: HB2 GLU 125 + HB3 GLU 125 OK 99 99 100 100 1.8-1.8 1.8=100 HB2 GLN 101 + HB3 GLN 101 OK 68 68 100 100 1.8-1.8 1.8=100 HG3 GLN 101 + HB3 GLN 101 OK 59 64 100 92 2.2-2.7 3.0=51, ~437=24...(13) QB GLU 99 - HB3 GLU 125 far 4 83 5 - 2.2-10.9 QB GLN 105 - HB3 GLN 101 far 1 36 3 - 3.2-5.9 QG PRO 126 - HB3 GLU 125 far 0 100 0 - 5.1-6.2 QB GLU 99 - HB3 GLN 101 far 0 53 0 - 6.0-7.9 HB3 PRO 58 - HB3 GLN 101 far 0 68 0 - 8.9-13.2 HB2 GLU 125 - HB3 GLN 101 far 0 70 0 - 9.6-17.8 HB2 GLN 101 - HB3 GLU 125 far 0 98 0 - 9.7-16.2 Violated in 0 structures by 0.00 A. Peak 4064 from c13no.peaks (-0.06, 1.94, 29.90 ppm; 5.44 A): 1 out of 2 assignments used, quality = 0.60: QD2 LEU 96 + HB3 GLN 101 OK 60 61 98 100 3.6-5.7 2.1/4065=91, 4060/1.8=83...(28) QD2 LEU 96 - HB3 GLU 125 far 0 92 0 - 7.0-11.4 Violated in 14 structures by 0.25 A. Peak 4065 from c13no.peaks (0.55, 1.94, 29.90 ppm; 4.73 A): 1 out of 2 assignments used, quality = 0.65: QD1 LEU 96 + HB3 GLN 101 OK 65 65 100 100 1.9-4.8 4062/1.8=80, 3331/3.0=79...(30) QD1 LEU 96 - HB3 GLU 125 far 0 96 0 - 9.2-12.0 Violated in 4 structures by 0.02 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 2.4-3.0 3.0=100 HA PRO 58 - HB3 GLN 101 far 0 61 0 - 9.7-12.2 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 7 assignments used, quality = 1.00: HB3 GLU 125 + QG GLU 125 OK 100 100 100 100 2.1-2.5 2.5=100 HB2 ARG 74 - HG3 GLU 76 far 7 69 10 - 2.5-7.3 HG LEU 122 - QG GLU 125 far 0 100 0 - 4.3-8.6 HB3 ARG 103 - QG GLU 125 far 0 81 0 - 6.2-11.3 HB3 GLU 81 - HG3 GLU 76 far 0 83 0 - 7.0-16.5 HB3 GLN 101 - QG GLU 125 far 0 95 0 - 8.5-16.3 HB VAL 104 - QG GLU 125 far 0 63 0 - 10.0-14.4 Violated in 0 structures by 0.00 A. Peak 4068 from c13no.peaks (2.06, 2.30, 36.37 ppm; 2.57 A): 1 out of 5 assignments used, quality = 0.99: HB2 GLU 125 + QG GLU 125 OK 99 99 100 100 2.1-2.5 2.5=100 QB GLU 99 - QG GLU 125 far 4 83 5 - 2.1-11.2 QG PRO 126 - QG GLU 125 far 2 100 3 - 3.1-5.2 QB PRO 75 - HG3 GLU 76 far 0 56 0 - 5.5-7.2 HB2 GLN 101 - QG GLU 125 far 0 98 0 - 9.3-16.0 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 6 assignments used, quality = 1.00: QG GLU 125 + HB3 GLU 125 OK 100 100 100 100 2.1-2.5 2.5=100 HG2 PRO 97 - HB3 GLN 101 far 0 50 0 - 5.3-7.8 HB2 PRO 126 - HB3 GLU 125 far 0 99 0 - 6.7-7.8 HG2 PRO 97 - HB3 GLU 125 far 0 78 0 - 7.3-13.5 QB GLN 107 - HB3 GLN 101 far 0 70 0 - 8.2-10.8 QG GLU 125 - HB3 GLN 101 far 0 72 0 - 8.5-16.3 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 6 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 - 4.3-6.1 HB2 PRO 126 - HB2 GLU 125 far 0 99 0 - 5.2-7.7 HG2 PRO 97 - HB2 GLU 125 far 0 78 0 - 6.9-15.1 QB GLN 107 - HB2 GLN 101 far 0 82 0 - 9.0-11.2 QG GLU 125 - HB2 GLN 101 far 0 84 0 - 9.3-16.0 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 2.5-3.4 3.6=100 Violated in 0 structures by 0.00 A. Peak 4072 from c13no.peaks (8.26, 2.06, 29.90 ppm; 4.50 A): 1 out of 1 assignment used, quality = 0.96: H GLU 125 + HB2 GLU 125 OK 96 96 100 100 2.8-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 4073 from c13no.peaks (8.47, 1.94, 29.90 ppm; 3.90 A): 1 out of 3 assignments used, quality = 0.46: H GLN 101 + HB3 GLN 101 OK 46 46 100 100 2.6-3.5 4.0=94, 4074/1.8=82...(16) H GLY 127 - HB3 GLU 125 poor 18 89 20 - 3.9-8.0 H GLN 101 - HB3 GLU 125 far 0 73 0 - 7.3-14.0 Violated in 0 structures by 0.00 A. Peak 4074 from c13no.peaks (8.47, 2.06, 29.90 ppm; 3.60 A): 1 out of 4 assignments used, quality = 0.55: H GLN 101 + HB2 GLN 101 OK 55 55 100 100 2.2-2.5 4.0=74, 4073/1.8=65...(19) H GLY 127 - HB2 GLU 125 lone 0 89 33 1 2.2-6.8 3.6/1059=1 H GLN 101 - HB2 GLU 125 far 0 73 0 - 8.0-15.1 H GLU 53 - HB2 GLN 101 far 0 53 0 - 9.2-11.5 Violated in 0 structures by 0.00 A. Peak 4075 from c13no.peaks (4.45, 1.98, 32.16 ppm; 3.61 A): 2 out of 2 assignments used, quality = 1.00: HA PRO 126 + HB3 PRO 126 OK 99 99 100 100 2.3-2.3 2.3=100 HA PRO 109 + HB2 PRO 109 OK 84 84 100 100 2.3-2.3 2.3=100 Violated in 0 structures by 0.00 A. Peak 4077 from c13no.peaks (3.81, 1.98, 32.16 ppm; 3.52 A): 1 out of 10 assignments used, quality = 0.99: HD2 PRO 126 + HB3 PRO 126 OK 99 99 100 100 3.0-3.9 3.0=100 HA VAL 104 - HB2 PRO 109 far 6 84 8 - 4.2-6.0 HA2 GLY 110 - HB2 PRO 109 far 0 97 0 - 5.7-6.0 QA GLY 128 - HB3 PRO 126 far 0 73 0 - 6.0-8.1 HA GLU 113 - HB2 PRO 109 far 0 86 0 - 7.2-8.2 HD3 PRO 112 - HB2 PRO 109 far 0 95 0 - 7.9-8.1 HA GLU 81 - HB2 PRO 109 far 0 80 0 - 9.0-13.3 HA GLU 54 - HB3 PRO 126 far 0 89 0 - 9.2-18.6 HD3 PRO 98 - HB3 PRO 126 far 0 81 0 - 9.4-22.2 QA GLY 128 - HB2 PRO 109 far 0 69 0 - 10.0-21.4 Violated in 11 structures by 0.19 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 - 7.8-9.4 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 3 assignments used, quality = 1.00: HA PRO 126 + HD2 PRO 126 OK 100 100 100 100 3.6-4.1 3.6=100 HA GLU 41 - HD2 PRO 40 far 0 38 0 - 5.3-6.4 HA PRO 126 - HD3 PRO 98 far 0 95 0 - 8.6-20.6 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 2 assignments used, quality = 0.85: HA GLU 125 + HD3 PRO 126 OK 85 100 100 85 2.1-2.9 4083/1.8=65, 3.8=48...(5) HA ASP 120 - HD3 PRO 126 far 0 60 0 - 7.8-13.0 Violated in 0 structures by 0.00 A. Peak 4083 from c13no.peaks (4.59, 3.82, 50.93 ppm; 3.01 A): 1 out of 3 assignments used, quality = 0.87: HA GLU 125 + HD2 PRO 126 OK 87 100 100 88 2.0-3.0 4082/1.8=69, 3.8=51...(5) HA ASP 120 - HD2 PRO 126 far 0 60 0 - 6.8-13.4 HA GLU 125 - HD3 PRO 98 far 0 94 0 - 10.0-18.5 Violated in 0 structures by 0.00 A. Peak 4085 from c13no.peaks (8.57, 1.98, 32.16 ppm; 4.06 A): 0 out of 1 assignment used, quality = 0.00: H GLN 105 - HB2 PRO 109 far 0 96 0 - 6.8-8.3 Violated in 20 structures by 3.72 A. Peak 4087 from c13no.peaks (2.38, 2.05, 34.43 ppm; 2.87 A): 1 out of 3 assignments used, quality = 1.00: * HG2 GLN 101 + HG3 GLN 101 OK 100 100 100 100 1.8-1.8 1.8=100 QG GLN 105 - HG3 GLN 101 poor 14 71 20 - 1.8-6.4 HB2 PRO 98 - HG3 GLN 101 far 0 73 0 - 4.8-7.1 Violated in 0 structures by 0.00 A. Peak 4088 from c13no.peaks (2.05, 2.05, 34.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLN 101 + HG3 GLN 101 OK 100 100 - 100 Peak 4089 from c13no.peaks (3.56, 2.05, 34.43 ppm; 3.75 A): 1 out of 1 assignment used, quality = 1.00: HA GLN 101 + HG3 GLN 101 OK 100 100 100 100 2.7-3.7 3.9=91, 656/1.8=78...(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 3 assignments used, quality = 0.80: HB2 LEU 96 + HG3 GLN 101 OK 80 87 93 100 2.5-5.9 4096/1.8=89, 3.1/4092=61...(27) HG12 ILE 100 - HG3 GLN 101 far 5 92 5 - 4.0-8.1 HB3 LEU 122 - HG3 GLN 101 far 0 99 0 - 8.3-11.9 Violated in 5 structures by 0.21 A. Peak 4091 from c13no.peaks (1.47, 2.05, 34.43 ppm; 4.48 A): 1 out of 2 assignments used, quality = 0.64: QB ALA 102 + HG3 GLN 101 OK 64 76 85 99 3.6-5.2 2.9/4104=61, 3.6/4102=48...(10) HB3 LEU 118 - HG3 GLN 101 far 0 100 0 - 8.0-12.3 Violated in 17 structures by 0.64 A. Peak 4092 from c13no.peaks (0.55, 2.05, 34.43 ppm; 4.44 A): 1 out of 1 assignment used, quality = 0.93: QD1 LEU 96 + HG3 GLN 101 OK 93 93 100 100 3.0-5.0 3503/1.8=88, 3.1/4090=62...(27) Violated in 14 structures by 0.28 A. Peak 4093 from c13no.peaks (0.89, 2.05, 34.43 ppm; 4.08 A): 2 out of 7 assignments used, quality = 0.81: QQG VAL 104 + HG3 GLN 101 OK 57 83 70 99 2.5-5.5 3596/1.8=64...(11) HB3 LEU 96 + HG3 GLN 101 OK 56 63 90 100 3.5-6.6 1.8/4090=67, ~4096=57...(28) QD1 ILE 100 - HG3 GLN 101 far 0 96 0 - 5.4-7.6 QD1 LEU 122 - HG3 GLN 101 far 0 76 0 - 5.5-9.3 QG2 ILE 100 - HG3 GLN 101 far 0 99 0 - 5.7-7.9 QD2 LEU 118 - HG3 GLN 101 far 0 76 0 - 7.6-11.9 QD2 LEU 122 - HG3 GLN 101 far 0 73 0 - 8.0-11.2 Violated in 2 structures by 0.01 A. Peak 4094 from c13no.peaks (4.16, 2.05, 34.43 ppm; 4.41 A): 2 out of 4 assignments used, quality = 0.92: HA PRO 98 + HG3 GLN 101 OK 79 100 100 79 3.0-5.2 469/4105=61...(4) HA ALA 102 + HG3 GLN 101 OK 62 71 88 99 2.8-5.2 2.1/4091=71, 3.0/4104=59...(10) HA GLU 99 - HG3 GLN 101 far 0 99 0 - 6.3-8.5 HA ARG 103 - HG3 GLN 101 far 0 71 0 - 6.6-9.1 Violated in 0 structures by 0.00 A. Peak 4095 from c13no.peaks (4.16, 2.38, 34.43 ppm; 3.77 A): 1 out of 9 assignments used, quality = 0.41: HA ALA 102 + QG GLN 105 OK 41 43 98 99 2.0-3.5 2.1/4097=65, 1587/2.1=54...(10) HA ALA 102 - HG2 GLN 101 far 5 71 8 - 3.8-6.0 HA PRO 98 - HG2 GLN 101 far 5 100 5 - 1.7-6.0 HA ARG 103 - QG GLN 105 far 4 43 10 - 4.3-6.9 HA PRO 98 - QG GLN 105 far 0 70 0 - 4.7-7.7 HA GLU 99 - HG2 GLN 101 far 0 99 0 - 5.3-8.9 HA ARG 103 - HG2 GLN 101 far 0 71 0 - 7.3-9.2 HA GLU 99 - QG GLN 105 far 0 69 0 - 7.6-9.8 HA PHE 50 - QG GLN 405 far 0 58 0 - 9.8-45.1 Violated in 0 structures by 0.00 A. Peak 4096 from c13no.peaks (1.57, 2.38, 34.43 ppm; 3.81 A): 1 out of 6 assignments used, quality = 0.67: HB2 LEU 96 + HG2 GLN 101 OK 67 71 95 100 1.7-5.0 4090/1.8=57, 3.1/3503=53...(26) HG12 ILE 100 - HG2 GLN 101 far 2 99 3 - 4.6-7.4 HB2 LEU 96 - QG GLN 105 far 0 43 0 - 4.9-7.8 HG12 ILE 100 - QG GLN 105 far 0 68 0 - 7.0-10.2 HB3 LEU 122 - HG2 GLN 101 far 0 100 0 - 8.5-11.3 HB3 LEU 122 - QG GLN 105 far 0 71 0 - 8.7-12.2 Violated in 4 structures by 0.08 A. Peak 4097 from c13no.peaks (1.47, 2.38, 34.43 ppm; 3.94 A): 1 out of 5 assignments used, quality = 0.42: QB ALA 102 + QG GLN 105 OK 42 46 93 98 3.4-4.7 2.1/4095=74, ~1587=49...(9) QB ALA 102 - HG2 GLN 101 far 4 76 5 - 3.4-6.1 HB3 LEU 118 - QG GLN 105 far 0 70 0 - 7.5-9.4 HB3 LEU 118 - HG2 GLN 101 far 0 100 0 - 8.3-11.1 QB ALA 42 - QG GLN 405 far 0 41 0 - 9.8-15.5 Violated in 17 structures by 0.42 A. Peak 4098 from c13no.peaks (2.06, 2.38, 34.43 ppm; 2.49 A): 2 out of 11 assignments used, quality = 1.00: HG3 GLN 101 + HG2 GLN 101 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLN 101 + HG2 GLN 101 OK 96 100 100 96 2.2-2.7 437=64, 1.8/3511=48...(16) HG3 GLN 101 - QG GLN 105 poor 14 70 20 - 1.8-6.4 HB2 GLN 101 - QG GLN 105 far 0 71 0 - 3.8-6.8 HB3 PRO 97 - HG2 GLN 101 far 0 81 0 - 5.8-8.3 QB GLU 99 - HG2 GLN 101 far 0 97 0 - 6.0-8.8 QB GLU 99 - QG GLN 105 far 0 66 0 - 8.0-10.0 HB3 PRO 58 - HG2 GLN 101 far 0 85 0 - 9.0-11.8 QG PRO 38 - QG GLN 405 far 0 66 0 - 9.0-20.6 HB3 PRO 97 - QG GLN 105 far 0 50 0 - 9.1-11.9 HB3 PRO 58 - QG GLN 105 far 0 53 0 - 9.9-13.6 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 7 assignments used, quality = 0.96: HB3 GLN 101 + HG3 GLN 101 OK 96 96 100 100 2.2-2.7 3.0=100 HB3 PRO 98 - HG3 GLN 101 far 0 68 0 - 5.5-7.8 HB VAL 104 - HG3 GLN 101 far 0 100 0 - 5.5-8.6 HG LEU 122 - HG3 GLN 101 far 0 63 0 - 8.1-13.0 HG LEU 118 - HG3 GLN 101 far 0 63 0 - 9.0-12.2 HB2 PRO 109 - HG3 GLN 101 far 0 63 0 - 9.2-13.0 QB ARG 123 - HG3 GLN 101 far 0 97 0 - 9.9-13.0 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 = 0.99: 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 46 97 55 86 2.1-6.8 1229=62, 1228/1.8=24...(8) Violated in 0 structures by 0.00 A. Peak 4101 from c13no.peaks (6.92, 2.05, 34.43 ppm; 5.25 A): 1 out of 3 assignments used, quality = 0.88: H LEU 96 + HG3 GLN 101 OK 88 97 90 100 3.8-6.8 1183/1.8=88...(11) QD PHE 92 - HG3 GLN 101 far 7 99 8 - 5.8-8.9 HE22 GLN 107 - HG3 GLN 101 far 0 71 0 - 8.4-13.5 Violated in 3 structures by 0.12 A. Peak 4102 from c13no.peaks (7.36, 2.05, 34.43 ppm; 5.04 A): 1 out of 2 assignments used, quality = 0.42: H ARG 103 + HG3 GLN 101 OK 42 100 43 99 4.3-6.6 244/4089=76, 230/4104=72...(8) H ILE 100 - HG3 GLN 101 far 17 100 18 - 4.1-6.8 Violated in 20 structures by 1.08 A. Peak 4103 from c13no.peaks (7.62, 2.05, 34.43 ppm; 3.94 A): 1 out of 2 assignments used, quality = 1.00: HE21 GLN 101 + HG3 GLN 101 OK 100 100 100 100 2.2-3.5 3.5=100 H ALA 95 - HG3 GLN 101 far 0 97 0 - 5.8-7.7 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 2.6-4.5 1214/3.0=85, 3.6/4089=72...(12) H GLY 106 - HG3 GLN 101 far 2 96 3 - 5.6-9.1 Violated in 3 structures by 0.01 A. Peak 4105 from c13no.peaks (8.50, 2.05, 34.43 ppm; 4.07 A): 1 out of 1 assignment used, quality = 1.00: H GLN 101 + HG3 GLN 101 OK 100 100 100 100 2.4-4.7 4109/1.8=82, 1134/3.0=79...(17) Violated in 15 structures by 0.41 A. Peak 4106 from c13no.peaks (6.71, 2.38, 34.43 ppm; 3.69 A): 3 out of 4 assignments used, quality = 1.00: HE22 GLN 101 + HG2 GLN 101 OK 99 99 100 100 3.5-4.0 3.5=100 HE22 GLN 105 + QG GLN 105 OK 65 65 100 100 2.8-3.5 2.3=100 HE22 GLN 105 + HG2 GLN 101 OK 31 97 40 81 2.0-6.0 1229/1.8=37...(9) HE22 GLN 101 - QG GLN 105 lone 2 68 45 5 2.0-7.9 ~480=2, 636/2.3=2, 1203=1 Violated in 0 structures by 0.00 A. Peak 4107 from c13no.peaks (7.62, 2.38, 34.43 ppm; 3.56 A): 1 out of 4 assignments used, quality = 1.00: HE21 GLN 101 + HG2 GLN 101 OK 100 100 100 100 2.2-3.4 3.5=100 H ALA 95 - HG2 GLN 101 poor 19 97 20 - 4.3-6.2 HE21 GLN 101 - QG GLN 105 far 10 70 15 - 2.9-7.3 H ALA 95 - QG GLN 105 far 0 65 0 - 7.2-10.1 Violated in 0 structures by 0.00 A. Peak 4108 from c13no.peaks (8.08, 2.38, 34.43 ppm; 4.37 A): 3 out of 4 assignments used, quality = 1.00: H ALA 102 + HG2 GLN 101 OK 100 100 100 100 2.2-5.0 1214/3.0=78, 4104/1.8=70...(9) H GLY 106 + QG GLN 105 OK 63 63 100 99 2.1-4.6 4.7=83, 2.5/3606=56...(6) H ALA 102 + QG GLN 105 OK 49 70 70 99 3.8-5.5 3.0/4095=74, 2.9/4097=71...(8) H GLY 106 - HG2 GLN 101 far 0 96 0 - 6.6-9.2 Violated in 0 structures by 0.00 A. Peak 4109 from c13no.peaks (8.50, 2.38, 34.43 ppm; 3.81 A): 1 out of 4 assignments used, quality = 1.00: H GLN 101 + HG2 GLN 101 OK 100 100 100 100 2.8-4.4 1134/3.0=72, 1135/3.0=69...(16) H GLN 101 - QG GLN 105 far 0 70 0 - 5.0-7.3 H LEU 89 - QG GLN 105 far 0 69 0 - 9.5-13.0 H ALA 116 - QG GLN 105 far 0 70 0 - 9.9-12.4 Violated in 15 structures by 0.32 A. Peak 2 from c13ar.peaks (7.24, 7.24, 132.05 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 47 + QD PHE 47 OK 100 100 - 100 Peak 3 from c13ar.peaks (7.37, 7.37, 131.27 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE PHE 47 + QE PHE 47 OK 100 100 - 100 Peak 4 from c13ar.peaks (7.29, 7.29, 130.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE PHE 50 + QE PHE 50 OK 100 100 - 100 Peak 5 from c13ar.peaks (7.02, 7.02, 132.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 50 + QD PHE 50 OK 100 100 - 100 Peak 6 from c13ar.peaks (6.82, 6.82, 132.56 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD TYR 52 + QD TYR 52 OK 100 100 - 100 Peak 7 from c13ar.peaks (6.92, 6.92, 131.53 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 92 + QD PHE 92 OK 100 100 - 100 Peak 8 from c13ar.peaks (7.05, 7.05, 131.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE PHE 92 + QE PHE 92 OK 100 100 - 100 Peak 9 from c13ar.peaks (7.18, 7.18, 129.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ PHE 47 + HZ PHE 47 OK 100 100 - 100 Peak 10 from c13ar.peaks (6.89, 6.89, 128.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ PHE 92 + HZ PHE 92 OK 100 100 - 100 Peak 11 from c13ar.peaks (7.18, 7.18, 126.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD1 TRP 72 + HD1 TRP 72 OK 100 100 - 100 Peak 12 from c13ar.peaks (7.40, 7.40, 125.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HH2 TRP 72 + HH2 TRP 72 OK 100 100 - 100 Peak 13 from c13ar.peaks (7.10, 7.10, 120.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ3 TRP 72 + HZ3 TRP 72 OK 100 100 - 100 Peak 14 from c13ar.peaks (7.04, 7.04, 120.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 HIS 51 + HD2 HIS 51 OK 100 100 - 100 Peak 15 from c13ar.peaks (6.54, 6.54, 118.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE TYR 52 + QE TYR 52 OK 100 100 - 100 Peak 16 from c13ar.peaks (7.36, 7.36, 113.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ2 TRP 72 + HZ2 TRP 72 OK 100 100 - 100 Peak 17 from c13ar.peaks (8.16, 8.16, 137.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE1 HIS 51 + HE1 HIS 51 OK 100 100 - 100 Peak 18 from c13ar.peaks (7.11, 7.11, 120.14 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE3 TRP 72 + HE3 TRP 72 OK 100 100 - 100 Peak 39 from c13ar.peaks (6.55, 6.82, 132.56 ppm; 2.40 A): 1 out of 1 assignment used, quality = 0.93: QE TYR 52 + QD TYR 52 OK 93 93 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 40 from c13ar.peaks (3.82, 6.82, 132.56 ppm; 3.20 A): 1 out of 6 assignments used, quality = 0.79: HD2 PRO 97 + QD TYR 52 OK 79 100 80 99 2.0-4.3 1.8/241=55, 1751/252=34...(15) HA GLU 54 - QD TYR 52 far 5 97 5 - 3.8-4.5 HD3 PRO 58 - QD TYR 52 far 0 100 0 - 6.0-6.4 HD3 PRO 98 - QD TYR 52 far 0 92 0 - 7.1-9.1 HA GLU 113 - QD TYR 52 far 0 78 0 - 9.4-11.3 HA VAL 104 - QD TYR 52 far 0 76 0 - 9.8-10.8 Violated in 18 structures by 0.62 A. Peak 41 from c13ar.peaks (4.10, 6.82, 132.56 ppm; 2.92 A): 1 out of 4 assignments used, quality = 0.95: HA TYR 52 + QD TYR 52 OK 95 100 100 95 2.2-2.6 3.7=47, 3.0/62=35...(10) HD2 PRO 58 - QD TYR 52 far 0 98 0 - 5.1-5.7 HA ALA 63 - QD TYR 52 far 0 100 0 - 9.5-10.0 HA GLN 64 - QD TYR 52 far 0 83 0 - 9.6-10.2 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 1 assignment used, quality = 0.95: HA PRO 58 + QD TYR 52 OK 95 96 100 99 3.6-4.1 46/2.2=80, 1605/244=65...(8) Violated in 12 structures by 0.07 A. Peak 44 from c13ar.peaks (4.27, 6.82, 132.56 ppm; 3.66 A): 1 out of 4 assignments used, quality = 0.58: HB THR 56 + QD TYR 52 OK 58 73 83 97 3.6-4.8 47/2.2=65, 2.1/248=50...(7) HA THR 56 - QD TYR 52 far 0 95 0 - 5.6-6.2 HA ALA 55 - QD TYR 52 far 0 95 0 - 7.0-7.4 HA ALA 117 - QD TYR 52 far 0 71 0 - 9.7-10.7 Violated in 19 structures by 0.70 A. Peak 46 from c13ar.peaks (4.62, 6.54, 118.07 ppm; 3.34 A): 1 out of 1 assignment used, quality = 0.99: HA PRO 58 + QE TYR 52 OK 99 99 100 99 1.7-3.7 2.3/232=61, 2.3/230=52...(11) Violated in 13 structures by 0.10 A. Peak 47 from c13ar.peaks (4.27, 6.54, 118.07 ppm; 3.73 A): 1 out of 4 assignments used, quality = 0.45: HB THR 56 + QE TYR 52 OK 45 73 65 95 4.1-4.9 44/2.2=69, 2.1/236=59...(6) HA THR 56 - QE TYR 52 far 0 95 0 - 4.8-5.3 HA ALA 55 - QE TYR 52 far 0 95 0 - 5.6-6.2 HA ALA 117 - QE TYR 52 far 0 71 0 - 8.0-9.5 Violated in 20 structures by 0.83 A. Peak 48 from c13ar.peaks (4.11, 6.54, 118.07 ppm; 3.48 A): 1 out of 3 assignments used, quality = 0.90: HD2 PRO 58 + QE TYR 52 OK 90 92 100 98 3.4-3.8 3.0/232=56, 3.0/230=48...(9) HA TYR 52 - QE TYR 52 far 0 100 0 - 4.5-4.8 HA ALA 63 - QE TYR 52 far 0 100 0 - 9.8-10.5 Violated in 17 structures by 0.13 A. Peak 49 from c13ar.peaks (3.83, 6.54, 118.07 ppm; 3.07 A): 2 out of 6 assignments used, quality = 0.93: HA GLU 54 + QE TYR 52 OK 91 99 100 92 1.8-3.2 2183=55, 101/2190=34...(10) HD2 PRO 97 + QE TYR 52 OK 22 99 23 98 2.5-5.0 40/2.2=57, 1.8/228=37...(13) HD3 PRO 58 - QE TYR 52 far 0 97 0 - 4.3-4.5 HD3 PRO 98 - QE TYR 52 far 0 97 0 - 7.1-9.3 HA GLU 113 - QE TYR 52 far 0 65 0 - 9.0-11.1 HA VAL 104 - QE TYR 52 far 0 63 0 - 9.0-10.1 Violated in 2 structures by 0.00 A. Peak 50 from c13ar.peaks (4.91, 7.18, 126.87 ppm; 3.10 A): 1 out of 1 assignment used, quality = 0.39: HA TRP 72 + HD1 TRP 72 OK 39 85 60 77 2.8-4.3 1632/223=41, 4.6=30...(6) Violated in 11 structures by 0.47 A. Peak 51 from c13ar.peaks (4.70, 7.18, 126.87 ppm; 3.61 A): 1 out of 1 assignment used, quality = 0.80: HA PRO 40 + HD1 TRP 72 OK 80 99 88 93 3.2-4.6 1631/223=53, 3.8/221=46...(6) Violated in 18 structures by 0.37 A. Peak 52 from c13ar.peaks (4.47, 7.18, 126.87 ppm; 4.56 A): 1 out of 2 assignments used, quality = 0.42: HA GLU 41 + HD1 TRP 72 OK 42 99 50 85 3.3-6.2 160/54=60, 5.0/1567=42 HA LEU 87 - HD1 TRP 72 far 0 76 0 - 8.6-11.6 Violated in 18 structures by 0.81 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 LEU 68 - HD1 TRP 72 lone 4 73 28 19 4.1-9.9 37/223=12, ~256=8 HA ALA 43 - HD1 TRP 72 far 2 100 3 - 5.6-8.7 HA ALA 42 - HD1 TRP 72 far 0 90 0 - 7.0-9.6 HA2 GLY 39 - HD1 TRP 72 far 0 85 0 - 7.1-8.7 Violated in 19 structures by 1.09 A. Peak 54 from c13ar.peaks (8.44, 7.18, 126.87 ppm; 4.13 A): 1 out of 1 assignment used, quality = 0.53: H ARG 44 + HD1 TRP 72 OK 53 87 63 98 3.8-6.3 3.6/223=68, 647=58...(10) Violated in 15 structures by 0.74 A. Peak 55 from c13ar.peaks (6.82, 6.54, 118.07 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: QD TYR 52 + QE TYR 52 OK 100 100 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 56 from c13ar.peaks (7.34, 6.54, 118.07 ppm; 4.14 A): 0 out of 3 assignments used, quality = 0.00: H ILE 100 - QE TYR 52 far 0 81 0 - 5.4-6.9 H ARG 103 - QE TYR 52 far 0 90 0 - 8.2-9.4 QE PHE 47 - QE TYR 52 far 0 63 0 - 9.8-11.7 Violated in 20 structures by 2.09 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 63 - QE TYR 52 far 0 87 0 - 7.2-8.0 H ALA 117 - QE TYR 52 far 0 93 0 - 7.4-9.4 H GLY 94 - QE TYR 52 far 0 60 0 - 8.2-9.6 H HIS 51 - QE TYR 52 far 0 81 0 - 8.8-9.3 Violated in 20 structures by 2.57 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 - 7.1-8.4 HE21 GLN 64 - QE TYR 52 far 0 100 0 - 7.2-8.8 H LEU 122 - QE TYR 52 far 0 100 0 - 7.3-8.3 Violated in 20 structures by 1.96 A. Peak 59 from c13ar.peaks (8.46, 6.54, 118.07 ppm; 4.04 A): 2 out of 2 assignments used, quality = 1.00: H GLU 53 + QE TYR 52 OK 98 99 100 99 3.5-4.0 61/2.2=81, 4.0/229=53...(8) H GLU 54 + QE TYR 52 OK 84 87 100 96 3.4-4.6 2.9/2183=66, 4.4/2190=43...(8) Violated in 0 structures by 0.00 A. Peak 60 from c13ar.peaks (7.30, 6.82, 132.56 ppm; 3.46 A): 1 out of 1 assignment used, quality = 0.87: QE PHE 50 + QD TYR 52 OK 87 93 100 94 3.6-4.2 266/244=55, 262/2.1=48...(6) Violated in 20 structures by 0.49 A. Peak 61 from c13ar.peaks (8.46, 6.82, 132.56 ppm; 3.55 A): 1 out of 2 assignments used, quality = 0.97: H GLU 53 + QD TYR 52 OK 97 99 100 97 1.8-2.1 2073/41=61, 150=51...(9) H GLU 54 - QD TYR 52 far 7 87 8 - 3.4-4.7 Violated in 0 structures by 0.00 A. Peak 62 from c13ar.peaks (8.31, 6.82, 132.56 ppm; 3.71 A): 1 out of 1 assignment used, quality = 0.88: H TYR 52 + QD TYR 52 OK 88 89 100 100 4.1-4.2 3.0/41=71, 791/2.1=70...(8) Violated in 20 structures by 0.45 A. Peak 63 from c13ar.peaks (7.72, 6.82, 132.56 ppm; 4.34 A): 1 out of 3 assignments used, quality = 0.92: H THR 56 + QD TYR 52 OK 92 99 100 93 4.1-4.5 4.1/44=58, 818/248=51...(4) H HIS 51 - QD TYR 52 far 0 100 0 - 6.6-7.2 H ALA 63 - QD TYR 52 far 0 100 0 - 7.0-7.6 Violated in 9 structures by 0.03 A. Peak 64 from c13ar.peaks (4.25, 8.16, 137.22 ppm; 4.36 A): 1 out of 3 assignments used, quality = 0.54: HA GLU 53 + HE1 HIS 51 OK 54 78 73 95 3.2-9.5 3.4/258=66, 3.0/259=65 HA THR 56 - HE1 HIS 51 far 0 100 0 - 8.1-15.0 HA ALA 55 - HE1 HIS 51 far 0 73 0 - 8.6-14.5 Violated in 8 structures by 1.93 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 - 8.4-11.2 Violated in 20 structures by 6.40 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 2 assignments used, quality = 0.00: HA GLU 53 - HD2 HIS 51 far 0 100 0 - 5.8-8.8 HA THR 56 - HD2 HIS 51 far 0 90 0 - 8.9-14.4 Violated in 20 structures by 2.82 A. Peak 69 from c13ar.peaks (4.13, 7.04, 120.66 ppm; 4.28 A): 2 out of 3 assignments used, quality = 0.91: HA PHE 50 + HD2 HIS 51 OK 88 96 100 92 3.7-4.5 796/320=56, 2041/4.0=46...(4) HA TYR 52 + HD2 HIS 51 OK 26 63 70 59 4.6-7.3 2084/2089=29, 3.0/152=28 HA GLN 64 - HD2 HIS 51 far 0 98 0 - 9.9-12.9 Violated in 3 structures by 0.02 A. Peak 70 from c13ar.peaks (7.03, 7.29, 130.75 ppm; 2.85 A): 1 out of 3 assignments used, quality = 0.99: QD PHE 50 + QE PHE 50 OK 99 99 100 100 2.2-2.2 2.2=100 HD2 HIS 51 - QE PHE 50 far 0 100 0 - 4.6-7.1 QE PHE 92 - QE PHE 50 far 0 89 0 - 4.9-6.5 Violated in 0 structures by 0.00 A. Peak 71 from c13ar.peaks (4.32, 7.29, 130.75 ppm; 3.61 A): 1 out of 4 assignments used, quality = 0.98: HA ALA 61 + QE PHE 50 OK 98 100 100 98 2.3-3.2 2.1/266=75, 2258=69...(6) HB THR 56 - QE PHE 50 far 0 65 0 - 4.8-6.6 HA GLN 107 - QE PHE 350 far 0 97 0 - 8.1-40.7 HA ARG 108 - QE PHE 350 far 0 100 0 - 8.9-44.3 Violated in 0 structures by 0.00 A. Peak 72 from c13ar.peaks (4.12, 7.29, 130.75 ppm; 3.66 A): 1 out of 4 assignments used, quality = 0.75: HA TYR 52 + QE PHE 50 OK 75 78 100 96 2.0-2.8 2.5/262=54, 3.7/60=45...(8) HA PHE 50 - QE PHE 50 far 0 87 0 - 4.6-4.8 HA GLN 64 - QE PHE 50 far 0 100 0 - 4.7-5.3 HA ALA 63 - QE PHE 50 far 0 78 0 - 7.2-7.9 Violated in 0 structures by 0.00 A. Peak 74 from c13ar.peaks (7.30, 7.02, 132.31 ppm; 2.60 A): 1 out of 1 assignment used, quality = 0.98: QE PHE 50 + QD PHE 50 OK 98 98 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 75 from c13ar.peaks (7.71, 7.02, 132.31 ppm; 3.77 A): 1 out of 3 assignments used, quality = 0.93: H HIS 51 + QD PHE 50 OK 93 95 100 98 3.1-3.7 796/81=65, 4.5=60...(9) H ALA 63 - QD PHE 50 far 0 90 0 - 7.0-7.6 H THR 56 - QD PHE 50 far 0 100 0 - 8.8-9.5 Violated in 0 structures by 0.00 A. Peak 76 from c13ar.peaks (7.75, 7.29, 130.75 ppm; 4.38 A): 1 out of 3 assignments used, quality = 0.77: H HIS 51 + QE PHE 50 OK 77 81 100 95 4.1-4.7 4.5/263=48, 4.5/261=46...(7) H ALA 63 - QE PHE 50 far 0 87 0 - 5.5-6.3 H GLY 94 - QE PHE 50 far 0 60 0 - 8.6-9.4 Violated in 9 structures by 0.08 A. Peak 77 from c13ar.peaks (8.51, 7.29, 130.75 ppm; 4.45 A): 0 out of 3 assignments used, quality = 0.00: H LEU 68 - QE PHE 50 far 0 99 0 - 6.4-7.3 H GLN 59 - QE PHE 50 far 0 90 0 - 8.1-8.6 H LEU 89 - QE PHE 50 far 0 100 0 - 9.6-10.9 Violated in 20 structures by 1.99 A. Peak 78 from c13ar.peaks (8.10, 7.29, 130.75 ppm; 4.64 A): 1 out of 1 assignment used, quality = 0.68: H LEU 62 + QE PHE 50 OK 68 71 100 96 4.5-5.4 3.7/266=76, 3.6/71=74...(4) Violated in 19 structures by 0.37 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 - 6.6-7.1 H ALA 55 - QD PHE 50 far 0 99 0 - 9.9-10.5 Violated in 20 structures by 2.24 A. Peak 80 from c13ar.peaks (8.15, 7.02, 132.31 ppm; 4.61 A): 0 out of 4 assignments used, quality = 0.00: H GLN 64 - QD PHE 50 far 0 87 0 - 5.5-5.9 H LEU 62 - QD PHE 50 far 0 65 0 - 6.2-6.9 HE1 HIS 51 - QD PHE 50 far 0 97 0 - 6.8-8.2 H LEU 93 - QD PHE 50 far 0 95 0 - 7.1-8.2 Violated in 20 structures by 0.58 A. Peak 81 from c13ar.peaks (4.14, 7.02, 132.31 ppm; 3.14 A): 1 out of 2 assignments used, quality = 0.95: HA PHE 50 + QD PHE 50 OK 95 100 100 95 2.8-3.2 3.7=60, 796/75=38...(11) HA GLN 64 - QD PHE 50 far 0 83 0 - 5.5-6.1 Violated in 6 structures by 0.01 A. Peak 82 from c13ar.peaks (4.46, 7.02, 132.31 ppm; 4.38 A): 0 out of 0 assignments used, quality = 0.00: Peak 83 from c13ar.peaks (3.96, 7.02, 132.31 ppm; 4.01 A): 0 out of 6 assignments used, quality = 0.00: HA ARG 46 - QD PHE 50 far 0 76 0 - 5.6-8.2 HA GLN 91 - QD PHE 50 far 0 96 0 - 5.7-7.2 QA GLY 106 - QD PHE 350 far 0 99 0 - 7.5-24.5 HA LEU 89 - QD PHE 50 far 0 78 0 - 8.0-9.3 HA PRO 112 - QD PHE 50 far 0 78 0 - 8.8-10.1 HA GLN 59 - QD PHE 50 far 0 100 0 - 9.6-10.1 Violated in 20 structures by 1.81 A. Peak 84 from c13ar.peaks (3.98, 7.29, 130.75 ppm; 4.45 A): 1 out of 6 assignments used, quality = 0.59: HA PHE 92 + QE PHE 50 OK 59 96 63 98 4.5-6.0 3240/2.2=71, 2394/271=65...(5) HA GLN 91 - QE PHE 50 far 0 97 0 - 7.5-9.0 HA ARG 46 - QE PHE 50 far 0 100 0 - 7.7-10.3 HA GLN 59 - QE PHE 50 far 0 71 0 - 8.0-8.5 QA GLY 106 - QE PHE 350 far 0 60 0 - 8.4-24.6 HA PRO 112 - QE PHE 50 far 0 100 0 - 8.6-10.1 Violated in 20 structures by 0.84 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 3.0-5.1 1150=87, 1159/8203=59...(11) Violated in 6 structures by 0.06 A. Peak 86 from c13ar.peaks (8.58, 7.18, 129.20 ppm; 4.68 A): 1 out of 1 assignment used, quality = 0.86: H CYS 69 + HZ PHE 47 OK 86 96 93 97 4.0-5.8 3.0/285=63, 91/2.2=63...(5) Violated in 16 structures by 0.38 A. Peak 87 from c13ar.peaks (3.97, 7.18, 129.20 ppm; 4.42 A): 0 out of 5 assignments used, quality = 0.00: HA GLN 91 - HZ PHE 47 poor 20 100 20 - 4.5-6.6 HA PHE 92 - HZ PHE 47 far 0 73 0 - 6.4-7.9 HA PRO 112 - HZ PHE 47 far 0 97 0 - 7.7-9.4 HB3 SER 111 - HZ PHE 47 far 0 71 0 - 9.5-12.9 HA ARG 46 - HZ PHE 47 far 0 96 0 - 9.7-10.6 Violated in 20 structures by 0.91 A. Peak 88 from c13ar.peaks (3.73, 7.18, 129.20 ppm; 3.37 A): 1 out of 3 assignments used, quality = 0.94: HA VAL 88 + HZ PHE 47 OK 94 96 100 99 1.6-3.2 3153=56, 95/2.2=51...(12) HA2 GLY 94 - HZ PHE 47 far 0 60 0 - 8.1-10.3 HA LEU 93 - HZ PHE 47 far 0 73 0 - 9.6-11.1 Violated in 1 structures by 0.01 A. Peak 90 from c13ar.peaks (7.38, 7.18, 129.20 ppm; 2.98 A): 1 out of 4 assignments used, quality = 0.96: QE PHE 47 + HZ PHE 47 OK 96 96 100 100 2.2-2.2 2.2=100 HZ2 TRP 72 - HZ PHE 47 far 0 90 0 - 4.1-8.2 HH2 TRP 72 - HZ PHE 47 far 0 89 0 - 4.7-7.4 H GLU 67 - HZ PHE 47 far 0 99 0 - 6.4-8.4 Violated in 0 structures by 0.00 A. Peak 91 from c13ar.peaks (8.59, 7.37, 131.27 ppm; 4.28 A): 1 out of 1 assignment used, quality = 0.99: H CYS 69 + QE PHE 47 OK 99 100 100 100 3.0-4.3 200/2.2=71, 986/311=59...(13) Violated in 1 structures by 0.03 A. Peak 92 from c13ar.peaks (4.32, 7.37, 131.27 ppm; 4.59 A): 0 out of 3 assignments used, quality = 0.00: HA ALA 61 - QE PHE 47 far 0 99 0 - 7.4-9.0 HB2 SER 111 - QE PHE 47 far 0 93 0 - 9.2-11.9 HA PRO 75 - QE PHE 47 far 0 68 0 - 9.8-12.0 Violated in 20 structures by 3.43 A. Peak 93 from c13ar.peaks (3.94, 7.37, 131.27 ppm; 4.23 A): 1 out of 4 assignments used, quality = 0.63: HA LEU 65 + QE PHE 47 OK 63 63 100 100 2.1-3.1 102/2.2=74, 3.0/315=66...(11) HA GLN 91 - QE PHE 47 far 13 73 18 - 4.1-6.2 HA LEU 89 - QE PHE 47 far 0 97 0 - 5.7-6.9 HA GLN 82 - QE PHE 47 far 0 99 0 - 9.8-12.0 Violated in 0 structures by 0.00 A. Peak 95 from c13ar.peaks (3.73, 7.37, 131.27 ppm; 3.94 A): 1 out of 3 assignments used, quality = 0.96: HA VAL 88 + QE PHE 47 OK 96 96 100 100 2.0-3.1 88/2.2=82, 3154=76...(18) HA2 GLY 94 - QE PHE 47 far 0 60 0 - 7.6-9.6 HA LEU 93 - QE PHE 47 far 0 73 0 - 9.2-10.4 Violated in 0 structures by 0.00 A. Peak 96 from c13ar.peaks (8.60, 7.24, 132.05 ppm; 4.09 A): 2 out of 2 assignments used, quality = 0.98: H CYS 69 + QD PHE 47 OK 97 97 100 100 2.5-4.2 200=76, 91/2.2=65...(13) H LEU 65 + QD PHE 47 OK 54 60 93 97 4.2-5.0 3.0/102=61, 3.9/302=47...(8) Violated in 0 structures by 0.00 A. Peak 97 from c13ar.peaks (7.96, 7.24, 132.05 ppm; 4.68 A): 1 out of 3 assignments used, quality = 0.32: H ARG 70 + QD PHE 47 OK 32 100 35 92 5.0-6.4 194/200=55, 2551/2547=46...(6) H LEU 73 - QD PHE 47 far 2 60 3 - 5.4-7.9 H GLU 41 - QD PHE 47 far 0 100 0 - 8.8-10.4 Violated in 20 structures by 0.99 A. Peak 98 from c13ar.peaks (7.95, 7.37, 131.27 ppm; 4.60 A): 1 out of 3 assignments used, quality = 0.62: H GLN 91 + QE PHE 47 OK 62 63 100 98 3.3-5.2 1150/2.2=51, 3.9/3205=40...(11) H ARG 70 - QE PHE 47 far 7 90 8 - 5.3-6.1 H GLU 41 - QE PHE 47 far 0 89 0 - 9.4-12.0 Violated in 11 structures by 0.18 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 10 100 10 - 2.4-7.0 HH2 TRP 72 - QD PHE 47 far 0 60 0 - 4.1-7.7 H GLU 67 - QD PHE 47 far 0 85 0 - 4.8-5.9 H TRP 72 - QD PHE 47 far 0 76 0 - 5.8-7.6 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 2.4-3.5 3.7=85, 2.9/131=42...(9) HA GLU 41 - QD PHE 47 far 0 63 0 - 6.7-9.0 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 5 assignments used, quality = 0.76: HA LEU 65 + QD PHE 47 OK 76 76 100 100 1.7-2.7 93/2.2=66, 3.0/302=57...(12) HA GLN 91 - QD PHE 47 far 0 60 0 - 5.2-7.0 HA LEU 89 - QD PHE 47 far 0 100 0 - 7.6-9.0 QD PRO 38 - QD PHE 47 far 0 95 0 - 9.6-13.2 QA GLY 106 - QD PHE 347 far 0 97 0 - 9.6-21.5 Violated in 0 structures by 0.00 A. Peak 103 from c13ar.peaks (3.78, 7.24, 132.05 ppm; 4.24 A): 1 out of 6 assignments used, quality = 0.27: HA LEU 45 + QD PHE 47 OK 27 90 45 67 4.4-6.2 1958/4.4=38, 673/131=37 HA ARG 66 - QD PHE 47 far 8 81 10 - 3.9-6.2 HA LEU 62 - QD PHE 47 far 0 100 0 - 6.2-7.4 HA LEU 84 - QD PHE 47 far 0 90 0 - 6.3-7.9 HD3 PRO 112 - QD PHE 47 far 0 65 0 - 8.2-9.9 HA2 GLY 94 - QD PHE 47 far 0 78 0 - 8.6-10.5 Violated in 20 structures by 1.10 A. Peak 104 from c13ar.peaks (7.92, 7.18, 126.87 ppm; 4.34 A): 0 out of 0 assignments used, quality = 0.00: Peak 105 from c13ar.peaks (7.05, 6.92, 131.53 ppm; 2.49 A): 1 out of 2 assignments used, quality = 1.00: QE PHE 92 + QD PHE 92 OK 100 100 100 100 2.2-2.2 2.2=100 HD2 HIS 51 - QD PHE 92 far 0 89 0 - 9.2-10.5 Violated in 0 structures by 0.00 A. Peak 106 from c13ar.peaks (8.13, 6.92, 131.53 ppm; 4.21 A): 2 out of 3 assignments used, quality = 1.00: H LEU 93 + QD PHE 92 OK 100 100 100 100 2.3-3.7 440=82, 444/2.5=80...(18) H LEU 62 + QD PHE 92 OK 91 98 93 100 3.4-5.7 186=74, 187/2.2=60...(11) H GLN 64 - QD PHE 92 far 0 100 0 - 6.2-8.0 Violated in 0 structures by 0.00 A. Peak 107 from c13ar.peaks (3.78, 6.92, 131.53 ppm; 3.97 A): 2 out of 9 assignments used, quality = 0.98: HA LEU 62 + QD PHE 92 OK 95 100 95 100 2.4-4.7 779/147=61, 1852=58...(12) HA LEU 93 + QD PHE 92 OK 65 65 100 99 2.6-4.1 3.0/440=49, 112/2.2=40...(16) HD3 PRO 112 - QD PHE 92 far 0 65 0 - 5.1-7.2 HA VAL 104 - QD PHE 92 far 0 87 0 - 5.6-8.6 HA GLU 113 - QD PHE 92 far 0 85 0 - 5.6-7.7 HA2 GLY 94 - QD PHE 92 far 0 78 0 - 6.7-7.5 HA3 GLY 94 - QD PHE 92 far 0 98 0 - 6.9-7.7 HA ARG 66 - QD PHE 92 far 0 81 0 - 7.2-9.2 HA LEU 84 - QD PHE 92 far 0 90 0 - 9.2-11.3 Violated in 0 structures by 0.00 A. Peak 108 from c13ar.peaks (3.98, 6.92, 131.53 ppm; 3.39 A): 2 out of 8 assignments used, quality = 0.98: HA PHE 92 + QD PHE 92 OK 95 96 100 99 2.1-3.2 3.7=75, 2394/8289=46...(13) HA PRO 112 + QD PHE 92 OK 67 100 70 96 2.0-4.6 111/2.2=57, 3744/3200=32...(13) HA GLN 105 - QD PHE 92 far 0 99 0 - 5.8-8.9 HA GLN 59 - QD PHE 92 far 0 71 0 - 5.8-7.3 HA GLN 91 - QD PHE 92 far 0 97 0 - 6.3-6.7 HB3 SER 111 - QD PHE 92 far 0 95 0 - 7.1-9.1 HA ILE 100 - QD PHE 92 far 0 57 0 - 8.0-9.6 QA GLY 106 - QD PHE 92 far 0 60 0 - 8.8-11.4 Violated in 0 structures by 0.00 A. Peak 109 from c13ar.peaks (6.55, 7.05, 131.01 ppm; 4.04 A): 1 out of 1 assignment used, quality = 0.93: QE TYR 52 + QE PHE 92 OK 93 93 100 100 2.3-4.0 233/158=68, 115/2.2=64...(13) Violated in 2 structures by 0.06 A. Peak 110 from c13ar.peaks (4.63, 7.05, 131.01 ppm; 4.46 A): 1 out of 1 assignment used, quality = 0.87: HA PRO 58 + QE PHE 92 OK 87 87 100 100 1.9-3.3 2.3/156=77, 2.3/159=75...(17) Violated in 0 structures by 0.00 A. Peak 111 from c13ar.peaks (3.97, 7.05, 131.01 ppm; 3.44 A): 0 out of 8 assignments used, quality = 0.00: HA PRO 112 - QE PHE 92 poor 18 97 23 83 3.2-5.5 3746/166=31...(11) HA PHE 92 - QE PHE 92 far 2 73 3 - 4.2-5.1 HA GLN 59 - QE PHE 92 far 0 95 0 - 4.9-6.3 HA GLN 105 - QE PHE 92 far 0 100 0 - 6.5-8.9 HB3 SER 111 - QE PHE 92 far 0 71 0 - 8.1-10.1 HA GLN 91 - QE PHE 92 far 0 100 0 - 8.3-8.6 QA GLY 121 - QE PHE 92 far 0 99 0 - 8.4-9.1 QA GLY 106 - QE PHE 92 far 0 89 0 - 8.8-10.9 Violated in 19 structures by 0.54 A. Peak 112 from c13ar.peaks (3.78, 7.05, 131.01 ppm; 4.08 A): 2 out of 8 assignments used, quality = 0.71: HA LEU 93 + QE PHE 92 OK 54 65 88 94 3.5-5.1 4.0/164=57, 3332/165=42...(7) HA LEU 62 + QE PHE 92 OK 37 100 38 99 4.1-5.7 779/166=61, 1852/2.2=55...(9) HA GLU 113 - QE PHE 92 far 2 85 3 - 5.0-7.4 HA VAL 104 - QE PHE 92 far 0 87 0 - 5.3-7.4 HD3 PRO 112 - QE PHE 92 far 0 65 0 - 6.7-8.4 HA3 GLY 94 - QE PHE 92 far 0 98 0 - 7.8-9.3 HA2 GLY 94 - QE PHE 92 far 0 78 0 - 8.0-9.0 HA ARG 66 - QE PHE 92 far 0 81 0 - 8.9-10.9 Violated in 12 structures by 0.12 A. Peak 113 from c13ar.peaks (7.05, 6.89, 128.40 ppm; 3.00 A): 1 out of 1 assignment used, quality = 1.00: QE PHE 92 + HZ PHE 92 OK 100 100 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 114 from c13ar.peaks (6.90, 7.05, 131.01 ppm; 2.40 A): 2 out of 5 assignments used, quality = 1.00: HZ PHE 92 + QE PHE 92 OK 99 99 100 100 2.2-2.2 2.2=100 QD PHE 92 + QE PHE 92 OK 87 87 100 100 2.2-2.2 2.2=100 HE22 GLN 59 - QE PHE 92 far 0 93 0 - 4.7-6.8 HE22 GLN 107 - QE PHE 92 far 0 100 0 - 6.8-8.8 HE22 GLN 64 - QE PHE 92 far 0 60 0 - 8.9-11.0 Violated in 0 structures by 0.00 A. Peak 115 from c13ar.peaks (6.55, 6.89, 128.40 ppm; 4.30 A): 1 out of 1 assignment used, quality = 0.89: QE TYR 52 + HZ PHE 92 OK 89 93 95 100 2.4-5.4 109/2.2=77, 233/171=60...(12) Violated in 4 structures by 0.16 A. Peak 116 from c13ar.peaks (4.62, 6.89, 128.40 ppm; 4.37 A): 1 out of 1 assignment used, quality = 0.99: HA PRO 58 + HZ PHE 92 OK 99 99 100 100 2.8-4.4 2.3/170=86, 2.3/168=86...(12) Violated in 2 structures by 0.00 A. Peak 117 from c13ar.peaks (3.93, 6.89, 128.40 ppm; 3.47 A): 1 out of 4 assignments used, quality = 0.97: HA ALA 116 + HZ PHE 92 OK 97 97 100 99 1.9-3.2 2.1/176=58, 8252/170=35...(18) HA ALA 115 - HZ PHE 92 far 0 100 0 - 4.5-5.8 HA GLN 59 - HZ PHE 92 far 0 81 0 - 5.6-7.2 HA LEU 89 - HZ PHE 92 far 0 100 0 - 6.7-7.9 Violated in 0 structures by 0.00 A. Peak 119 from c13ar.peaks (7.12, 7.36, 113.93 ppm; 3.68 A): 1 out of 2 assignments used, quality = 0.82: HZ3 TRP 72 + HZ2 TRP 72 OK 82 89 100 92 4.3-4.3 4.3=64, 218/198=32...(11) HE3 TRP 72 - HZ2 TRP 72 far 0 100 0 - 5.0-5.0 Violated in 20 structures by 0.58 A. Peak 120 from c13ar.peaks (4.51, 7.40, 125.83 ppm; 3.94 A): 1 out of 1 assignment used, quality = 0.29: HA LEU 87 + HH2 TRP 72 OK 29 96 33 93 3.7-6.4 847/204=65, 121/2.5=53...(5) Violated in 19 structures by 1.29 A. Peak 121 from c13ar.peaks (4.50, 7.36, 113.93 ppm; 4.43 A): 1 out of 1 assignment used, quality = 0.26: HA LEU 87 + HZ2 TRP 72 OK 26 100 28 94 4.2-7.3 120/2.5=75, 847/192=51...(4) Violated in 19 structures by 1.73 A. Peak 122 from c13ar.peaks (3.31, 7.11, 120.14 ppm; 3.77 A): 1 out of 1 assignment used, quality = 0.95: HB2 TRP 72 + HE3 TRP 72 OK 95 97 100 99 2.4-2.5 4.2=72, 1.8/124=72...(9) Violated in 0 structures by 0.00 A. Peak 123 from c13ar.peaks (3.12, 7.11, 120.14 ppm; 3.94 A): 1 out of 1 assignment used, quality = 0.55: HA CYS 69 + HE3 TRP 72 OK 55 98 58 97 1.6-6.6 213/2.5=58, 3.6/136=43...(10) Violated in 9 structures by 1.14 A. Peak 124 from c13ar.peaks (2.77, 7.11, 120.14 ppm; 3.85 A): 1 out of 2 assignments used, quality = 0.98: HB3 TRP 72 + HE3 TRP 72 OK 98 99 100 99 3.4-4.0 4.2=77, 1.8/122=77...(12) HD3 ARG 78 - HE3 TRP 72 far 0 100 0 - 8.1-15.8 Violated in 9 structures by 0.04 A. Peak 125 from c13ar.peaks (1.62, 7.11, 120.14 ppm; 4.53 A): 1 out of 7 assignments used, quality = 0.53: QB ALA 43 + HE3 TRP 72 OK 53 98 55 98 3.2-7.6 2633/124=58, 1632/4.8=56...(7) QG ARG 48 - HE3 TRP 72 lone 6 100 33 20 4.4-11.4 1988/325=12, 1988/5.0=5 ?HB3 LEU 73 - HE3 TRP 72 lone 4 46 85 10 3.6-5.6 2635/122=6, 258/5.3=4 HG2 LYS 80 - HE3 TRP 72 far 2 100 3 - 5.0-14.7 HG LEU 45 - HE3 TRP 72 far 0 100 0 - 7.9-12.2 QG ARG 46 - HE3 TRP 72 far 0 60 0 - 8.0-13.4 QG ARG 66 - HE3 TRP 72 far 0 65 0 - 8.0-12.9 Violated in 15 structures by 1.33 A. Peak 127 from c13ar.peaks (10.33, 7.18, 126.87 ppm; 3.17 A): 1 out of 1 assignment used, quality = 1.00: HE1 TRP 72 + HD1 TRP 72 OK 100 100 100 100 2.6-2.6 2.6=100 Violated in 0 structures by 0.00 A. Peak 128 from c13ar.peaks (10.33, 7.36, 113.93 ppm; 3.83 A): 1 out of 1 assignment used, quality = 1.00: HE1 TRP 72 + HZ2 TRP 72 OK 100 100 100 100 2.8-2.8 2.8=100 Violated in 0 structures by 0.00 A. Peak 129 from c13ar.peaks (9.18, 6.92, 131.53 ppm; 4.44 A): 1 out of 1 assignment used, quality = 0.78: H PHE 92 + QD PHE 92 OK 78 78 100 100 3.7-4.2 4.5=94, 3250/2.5=77...(13) Violated in 0 structures by 0.00 A. Peak 130 from c13ar.peaks (7.76, 7.05, 131.01 ppm; 4.49 A): 2 out of 4 assignments used, quality = 0.70: H ALA 117 + QE PHE 92 OK 55 100 55 99 4.4-6.1 1294/162=70...(8) H ALA 61 + QE PHE 92 OK 34 57 60 99 4.6-6.0 2.9/158=85, 4.6/187=44...(8) H GLY 94 - QE PHE 92 far 0 90 0 - 6.3-7.6 H GLU 90 - QE PHE 92 far 0 96 0 - 7.5-9.0 Violated in 18 structures by 0.26 A. Peak 131 from c13ar.peaks (7.88, 7.05, 131.01 ppm; 4.57 A): 1 out of 1 assignment used, quality = 0.68: H VAL 119 + QE PHE 92 OK 68 68 100 99 3.8-4.9 4.0/163=67, 582=54...(10) Violated in 7 structures by 0.07 A. Peak 132 from c13ar.peaks (8.11, 7.05, 131.01 ppm; 4.42 A): 2 out of 4 assignments used, quality = 0.95: H LEU 62 + QE PHE 92 OK 91 99 93 100 3.7-5.3 187=83, 882/158=75...(14) H LEU 93 + QE PHE 92 OK 47 78 60 99 4.5-5.7 767/164=56, 440/2.2=53...(11) H GLN 64 - QE PHE 92 far 0 89 0 - 7.1-8.5 H ALA 102 - QE PHE 92 far 0 57 0 - 7.2-9.5 Violated in 3 structures by 0.02 A. Peak 133 from c13ar.peaks (8.50, 7.05, 131.01 ppm; 4.67 A): 2 out of 4 assignments used, quality = 0.99: H ALA 116 + QE PHE 92 OK 97 97 100 100 2.4-5.0 964=82, 2.9/162=80...(18) H GLN 59 + QE PHE 92 OK 79 99 80 100 4.7-6.1 3.6/110=62, 4.0/156=60...(12) H GLN 101 - QE PHE 92 far 5 100 5 - 5.5-7.5 H LEU 89 - QE PHE 92 far 0 96 0 - 7.2-8.6 Violated in 2 structures by 0.01 A. Peak 134 from c13ar.peaks (9.93, 7.40, 125.83 ppm; 4.58 A): 1 out of 1 assignment used, quality = 0.45: HE ARG 48 + HH2 TRP 72 OK 45 100 68 67 3.2-7.7 1345=47, 2.5/1982=19...(5) Violated in 16 structures by 1.12 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 2 assignments used, quality = 0.24: H ARG 70 + HE3 TRP 72 OK 24 100 30 79 4.8-8.8 3.6/123=67, 991/208=36 H GLU 41 - HE3 TRP 72 far 0 100 0 - 5.7-8.8 Violated in 20 structures by 2.27 A. Peak 137 from c13ar.peaks (8.04, 7.11, 120.14 ppm; 4.64 A): 0 out of 3 assignments used, quality = 0.00: H CYS 49 - HE3 TRP 72 far 0 90 0 - 7.3-14.2 H LEU 84 - HE3 TRP 72 far 0 100 0 - 8.2-10.3 H ARG 78 - HE3 TRP 72 far 0 89 0 - 9.9-13.6 Violated in 20 structures by 3.46 A. Peak 138 from c13ar.peaks (4.21, 7.36, 113.93 ppm; 4.79 A): 0 out of 2 assignments used, quality = 0.00: HA LEU 86 - HZ2 TRP 72 far 0 76 0 - 7.9-9.7 HA GLU 67 - HZ2 TRP 72 far 0 100 0 - 9.7-13.2 Violated in 20 structures by 3.82 A. Peak 139 from c13ar.peaks (4.06, 7.36, 113.93 ppm; 4.98 A): 0 out of 5 assignments used, quality = 0.00: HA LEU 68 - HZ2 TRP 72 far 0 100 0 - 7.4-11.8 HA ALA 43 - HZ2 TRP 72 far 0 92 0 - 8.0-10.9 HA ALA 42 - HZ2 TRP 72 far 0 100 0 - 8.2-11.6 HA GLU 85 - HZ2 TRP 72 far 0 97 0 - 9.0-12.0 HA GLU 90 - HZ2 TRP 72 far 0 71 0 - 9.4-12.8 Violated in 20 structures by 2.74 A. Peak 140 from c13ar.peaks (6.56, 6.92, 131.53 ppm; 4.66 A): 1 out of 1 assignment used, quality = 0.80: QE TYR 52 + QD PHE 92 OK 80 92 88 100 3.8-5.7 109/2.2=86, 115/3.8=61...(9) Violated in 20 structures by 0.50 A. Peak 141 from c13ar.peaks (3.08, 6.92, 131.53 ppm; 3.42 A): 1 out of 2 assignments used, quality = 0.83: HB2 PHE 92 + QD PHE 92 OK 83 83 100 100 2.3-2.5 2.5=100 HD2 ARG 66 - QD PHE 92 far 0 99 0 - 6.4-9.6 Violated in 0 structures by 0.00 A. Peak 142 from c13ar.peaks (2.33, 6.92, 131.53 ppm; 4.51 A): 0 out of 5 assignments used, quality = 0.00: HB VAL 88 - QD PHE 92 far 7 100 8 - 4.6-7.6 QB GLN 107 - QD PHE 92 far 0 65 0 - 7.3-9.7 HG3 GLU 60 - QD PHE 92 far 0 63 0 - 8.1-9.9 QG GLU 99 - QD PHE 92 far 0 96 0 - 8.6-10.5 HB2 LEU 87 - QD PHE 92 far 0 100 0 - 9.1-11.4 Violated in 20 structures by 1.68 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): 2 out of 9 assignments used, quality = 0.89: QB ALA 61 + QD PHE 92 OK 86 89 98 99 2.6-3.9 158/2.2=71, 1598/8289=39...(14) HB3 PRO 112 + QD PHE 92 OK 24 100 25 96 3.1-5.4 8266/8215=39, ~111=35...(14) HB2 LEU 93 - QD PHE 92 far 10 83 13 - 4.2-5.9 HB3 PRO 109 - QD PHE 92 far 0 73 0 - 5.1-6.3 HG LEU 118 - QD PHE 92 far 0 73 0 - 5.7-7.2 HB3 ARG 103 - QD PHE 92 far 0 99 0 - 7.7-10.7 HB3 GLU 113 - QD PHE 92 far 0 99 0 - 7.8-9.8 HB3 GLU 81 - QD PHE 92 far 0 60 0 - 7.9-14.1 HG LEU 122 - QD PHE 92 far 0 73 0 - 9.1-11.3 Violated in 4 structures by 0.03 A. Peak 145 from c13ar.peaks (1.41, 6.92, 131.53 ppm; 3.29 A): 2 out of 2 assignments used, quality = 0.99: QB ALA 115 + QD PHE 92 OK 97 99 100 98 1.9-3.0 1687=74, 1688/2.2=53...(16) HG LEU 62 + QD PHE 92 OK 70 83 85 99 1.9-4.5 2.1/147=54, ~166=29...(21) 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 1.8-2.9 166/2.2=64, 2308=64...(29) QD1 LEU 73 - QD PHE 92 far 0 99 0 - 9.3-12.0 Violated in 1 structures by 0.01 A. Peak 148 from c13ar.peaks (0.54, 6.92, 131.53 ppm; 3.90 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + QD PHE 92 OK 100 100 100 100 2.4-3.6 165/2.2=70, 2.1/153=55...(21) Violated in 0 structures by 0.00 A. Peak 149 from c13ar.peaks (0.77, 6.92, 131.53 ppm; 3.14 A): 2 out of 2 assignments used, quality = 0.94: QD1 LEU 65 + QD PHE 92 OK 82 83 100 99 2.3-3.4 8289=69, 2.1/2402=37...(19) QD2 LEU 93 + QD PHE 92 OK 66 73 95 94 1.7-4.2 164/2.2=56, 3318/148=31...(12) Violated in 1 structures by 0.00 A. Peak 150 from c13ar.peaks (0.91, 6.92, 131.53 ppm; 3.72 A): 2 out of 8 assignments used, quality = 0.84: QG1 VAL 88 + QD PHE 92 OK 70 100 73 96 3.2-4.8 8196/147=56...(10) QD1 LEU 93 + QD PHE 92 OK 49 63 80 97 2.9-4.9 2.1/3289=49, ~164=44...(11) HB3 LEU 96 - QD PHE 92 poor 19 95 20 - 2.3-6.6 QD1 LEU 118 - QD PHE 92 far 4 71 5 - 4.4-6.3 QD2 LEU 118 - QD PHE 92 far 0 99 0 - 5.0-7.8 QG2 ILE 100 - QD PHE 92 far 0 99 0 - 5.2-7.6 QD1 ILE 100 - QD PHE 92 far 0 65 0 - 5.4-8.2 QD2 LEU 86 - QD PHE 92 far 0 89 0 - 8.5-10.6 Violated in 14 structures by 0.21 A. Peak 151 from c13ar.peaks (1.07, 6.92, 131.53 ppm; 4.13 A): 1 out of 2 assignments used, quality = 0.64: QG1 VAL 119 + QD PHE 92 OK 64 65 100 98 3.4-4.5 3973/2.2=54, 3319/148=45...(13) QD1 LEU 68 - QD PHE 92 far 0 83 0 - 7.4-9.3 Violated in 12 structures by 0.15 A. Peak 152 from c13ar.peaks (2.08, 6.92, 131.53 ppm; 4.22 A): 2 out of 8 assignments used, quality = 0.76: HB3 PRO 58 + QD PHE 92 OK 68 98 70 100 4.2-5.6 159/2.2=70, 170/3.8=59...(16) HB2 PRO 112 + QD PHE 92 OK 25 93 28 99 3.5-5.9 2266/147=55, ~111=52...(13) HG2 PRO 109 - QD PHE 92 poor 6 78 33 22 4.1-6.2 1685/1687=14, 159/2.2=6 QB GLN 105 - QD PHE 92 far 2 97 3 - 4.9-9.1 HB2 GLN 101 - QD PHE 92 far 2 65 3 - 5.1-8.2 QB GLU 114 - QD PHE 92 far 0 57 0 - 6.2-8.0 QB GLN 59 - QD PHE 92 far 0 68 0 - 7.2-8.4 HG3 PRO 97 - QD PHE 92 far 0 90 0 - 7.7-9.6 Violated in 18 structures by 0.35 A. Peak 153 from c13ar.peaks (-0.07, 6.92, 131.53 ppm; 4.53 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 96 + QD PHE 92 OK 99 99 100 100 3.2-4.4 2.1/148=87, 167/2.2=81...(17) Violated in 0 structures by 0.00 A. Peak 154 from c13ar.peaks (3.08, 7.05, 131.01 ppm; 3.78 A): 1 out of 2 assignments used, quality = 0.73: HB2 PHE 92 + QE PHE 92 OK 73 83 100 88 4.4-4.4 4.4=62, 3238/166=26...(8) HD2 ARG 66 - QE PHE 92 far 0 99 0 - 7.5-10.3 Violated in 20 structures by 0.63 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 3 65 5 - 5.0-6.8 QD ARG 124 - QE PHE 92 far 0 96 0 - 9.1-13.4 Violated in 20 structures by 1.58 A. Peak 156 from c13ar.peaks (2.39, 7.05, 131.01 ppm; 4.20 A): 1 out of 6 assignments used, quality = 1.00: HB2 PRO 58 + QE PHE 92 OK 100 100 100 100 2.5-3.7 168/2.2=83, 1.8/159=75...(23) HG2 GLN 101 - QE PHE 92 far 0 92 0 - 5.3-7.5 QG GLN 105 - QE PHE 92 far 0 97 0 - 6.0-9.8 HG2 GLU 114 - QE PHE 92 far 0 100 0 - 6.5-9.3 HG2 GLU 60 - QE PHE 92 far 0 89 0 - 8.1-10.2 HG2 GLU 85 - QE PHE 92 far 0 100 0 - 8.3-12.2 Violated in 0 structures by 0.00 A. Peak 157 from c13ar.peaks (2.28, 7.05, 131.01 ppm; 4.05 A): 2 out of 9 assignments used, quality = 0.98: HB VAL 119 + QE PHE 92 OK 96 98 98 100 3.5-4.9 2.1/163=82, 2.1/3977=61...(12) HG2 PRO 58 + QE PHE 92 OK 50 87 58 100 4.2-5.3 2.3/156=65, 2.3/159=65...(17) HB2 LEU 89 - QE PHE 92 far 0 95 0 - 6.2-8.8 HG3 GLU 114 - QE PHE 92 far 0 98 0 - 6.4-9.6 QB GLN 107 - QE PHE 92 far 0 83 0 - 6.6-8.8 QG GLU 54 - QE PHE 92 far 0 92 0 - 7.0-9.6 HG2 PRO 97 - QE PHE 92 far 0 100 0 - 7.1-8.6 HB2 GLN 64 - QE PHE 92 far 0 100 0 - 7.9-10.2 HG3 GLU 85 - QE PHE 92 far 0 83 0 - 8.6-11.6 Violated in 11 structures by 0.10 A. Peak 158 from c13ar.peaks (1.91, 7.05, 131.01 ppm; 3.31 A): 1 out of 10 assignments used, quality = 0.85: QB ALA 61 + QE PHE 92 OK 85 89 98 98 2.6-3.7 144/2.2=46, 171/2.2=44...(15) HG LEU 118 - QE PHE 92 far 9 73 13 - 3.9-5.3 HB3 PRO 112 - QE PHE 92 far 0 100 0 - 4.9-6.6 HB3 PRO 109 - QE PHE 92 far 0 73 0 - 5.2-6.7 HB2 LEU 93 - QE PHE 92 far 0 83 0 - 5.3-7.0 HB3 ARG 103 - QE PHE 92 far 0 99 0 - 6.0-9.3 HG LEU 122 - QE PHE 92 far 0 73 0 - 7.1-9.2 HB3 GLU 113 - QE PHE 92 far 0 99 0 - 7.2-9.4 HB3 GLU 81 - QE PHE 92 far 0 60 0 - 8.5-15.2 HB2 ARG 124 - QE PHE 92 far 0 95 0 - 9.6-14.2 Violated in 9 structures by 0.12 A. Peak 159 from c13ar.peaks (2.09, 7.05, 131.01 ppm; 3.99 A): 1 out of 7 assignments used, quality = 0.92: HB3 PRO 58 + QE PHE 92 OK 92 92 100 100 1.9-3.8 170/2.2=78, 1.8/156=70...(22) HG2 PRO 109 - QE PHE 92 poor 8 90 28 30 4.2-7.0 1685/1688=17...(4) HB2 PRO 112 - QE PHE 92 far 5 99 5 - 4.6-6.6 QB GLN 105 - QE PHE 92 far 0 100 0 - 5.7-8.9 QB GLU 114 - QE PHE 92 far 0 73 0 - 6.0-7.9 QB GLN 59 - QE PHE 92 far 0 83 0 - 6.3-7.3 HG3 PRO 97 - QE PHE 92 far 0 97 0 - 6.6-8.6 Violated in 0 structures by 0.00 A. Peak 160 from c13ar.peaks (1.62, 7.05, 131.01 ppm; 4.22 A): 0 out of 1 assignment used, quality = 0.00: QB ALA 95 - QE PHE 92 far 15 98 15 - 4.5-5.7 Violated in 20 structures by 1.08 A. Peak 162 from c13ar.peaks (1.26, 7.05, 131.01 ppm; 3.86 A): 1 out of 3 assignments used, quality = 0.90: QB ALA 116 + QE PHE 92 OK 90 90 100 100 2.4-4.1 176/2.2=70, 1657=54...(18) QG2 THR 56 - QE PHE 92 far 0 83 0 - 4.9-7.8 HG3 GLN 91 - QE PHE 92 far 0 90 0 - 7.1-9.9 Violated in 10 structures by 0.08 A. Peak 163 from c13ar.peaks (1.10, 7.05, 131.01 ppm; 3.55 A): 1 out of 2 assignments used, quality = 1.00: QG1 VAL 119 + QE PHE 92 OK 100 100 100 100 1.7-3.0 3973=95, 174/2.2=67...(18) QG2 VAL 88 - QE PHE 92 far 0 90 0 - 6.8-8.1 Violated in 0 structures by 0.00 A. Peak 164 from c13ar.peaks (0.77, 7.05, 131.01 ppm; 3.36 A): 1 out of 3 assignments used, quality = 0.51: QD2 LEU 93 + QE PHE 92 OK 51 60 95 89 1.9-4.0 3318/165=32, 149/2.2=31...(10) QD1 LEU 65 - QE PHE 92 far 11 92 13 - 3.5-5.2 QD1 LEU 87 - QE PHE 92 far 0 60 0 - 8.9-11.6 Violated in 8 structures by 0.26 A. Peak 165 from c13ar.peaks (0.54, 7.05, 131.01 ppm; 3.82 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + QE PHE 92 OK 100 100 100 100 1.7-3.0 148/2.2=66, 3354=64...(19) Violated in 0 structures by 0.00 A. Peak 166 from c13ar.peaks (0.29, 7.05, 131.01 ppm; 3.90 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 62 + QE PHE 92 OK 100 100 100 100 2.7-4.2 147/2.2=72, 2309=72...(25) Violated in 1 structures by 0.03 A. Peak 167 from c13ar.peaks (-0.07, 7.05, 131.01 ppm; 4.10 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 96 + QE PHE 92 OK 100 100 100 100 1.9-3.4 3349=89, 2.1/165=78...(17) 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 4 assignments used, quality = 1.00: HB2 PRO 58 + HZ PHE 92 OK 100 100 100 100 1.9-3.5 1.8/170=73, 156/2.2=54...(18) HG2 GLN 101 - HZ PHE 92 far 0 92 0 - 7.1-8.9 QG GLN 105 - HZ PHE 92 far 0 97 0 - 7.7-11.0 HG2 GLU 114 - HZ PHE 92 far 0 100 0 - 8.2-10.8 Violated in 0 structures by 0.00 A. Peak 169 from c13ar.peaks (2.28, 6.89, 128.40 ppm; 3.74 A): 2 out of 7 assignments used, quality = 1.00: HB VAL 119 + HZ PHE 92 OK 98 98 100 100 2.2-4.3 2.1/174=74, 2.1/181=68...(12) HG2 PRO 58 + HZ PHE 92 OK 78 87 90 100 3.9-4.7 2.3/170=69, 2.3/168=68...(14) QG GLU 54 - HZ PHE 92 far 0 92 0 - 7.2-10.8 HG2 PRO 97 - HZ PHE 92 far 0 100 0 - 7.5-9.3 HG3 GLU 114 - HZ PHE 92 far 0 98 0 - 8.1-10.9 QB GLN 107 - HZ PHE 92 far 0 83 0 - 8.3-10.2 HB2 LEU 89 - HZ PHE 92 far 0 95 0 - 8.6-10.8 Violated in 5 structures by 0.03 A. Peak 170 from c13ar.peaks (2.09, 6.89, 128.40 ppm; 3.61 A): 1 out of 7 assignments used, quality = 0.92: HB3 PRO 58 + HZ PHE 92 OK 92 92 100 100 1.9-3.1 1.8/168=72, 159/2.2=53...(19) HG2 PRO 109 - HZ PHE 92 far 0 90 0 - 6.3-8.8 HB2 PRO 112 - HZ PHE 92 far 0 99 0 - 6.7-8.1 HG3 PRO 97 - HZ PHE 92 far 0 97 0 - 6.8-9.2 QB GLN 59 - HZ PHE 92 far 0 83 0 - 7.0-8.1 QB GLU 114 - HZ PHE 92 far 0 73 0 - 7.5-8.9 QB GLN 105 - HZ PHE 92 far 0 100 0 - 7.7-10.5 Violated in 0 structures by 0.00 A. Peak 171 from c13ar.peaks (1.91, 6.89, 128.40 ppm; 4.16 A): 1 out of 9 assignments used, quality = 0.35: QB ALA 61 + HZ PHE 92 OK 35 89 40 100 4.4-5.8 158/2.2=88, 233/115=55...(11) HG LEU 118 - HZ PHE 92 far 13 73 18 - 4.6-6.2 HB3 PRO 112 - HZ PHE 92 far 0 100 0 - 6.8-8.3 HB3 PRO 109 - HZ PHE 92 far 0 73 0 - 6.9-8.4 HG LEU 122 - HZ PHE 92 far 0 73 0 - 7.0-9.1 HB3 ARG 103 - HZ PHE 92 far 0 99 0 - 7.2-10.0 HB2 LEU 93 - HZ PHE 92 far 0 83 0 - 7.2-9.3 HB3 GLU 113 - HZ PHE 92 far 0 99 0 - 9.2-10.5 HB2 ARG 124 - HZ PHE 92 far 0 95 0 - 9.7-14.6 Violated in 20 structures by 1.01 A. Peak 174 from c13ar.peaks (1.10, 6.89, 128.40 ppm; 3.50 A): 1 out of 2 assignments used, quality = 1.00: QG1 VAL 119 + HZ PHE 92 OK 100 100 100 100 1.8-3.0 163/2.2=64, 2.1/181=61...(15) QG2 VAL 88 - HZ PHE 92 far 0 90 0 - 8.7-9.9 Violated in 0 structures by 0.00 A. Peak 176 from c13ar.peaks (1.26, 6.89, 128.40 ppm; 3.81 A): 1 out of 3 assignments used, quality = 0.90: QB ALA 116 + HZ PHE 92 OK 90 90 100 100 3.2-4.3 2.1/117=77, 162/2.2=67...(14) QG2 THR 56 - HZ PHE 92 far 0 83 0 - 6.5-10.0 HG3 GLN 91 - HZ PHE 92 far 0 90 0 - 9.1-12.2 Violated in 14 structures by 0.12 A. Peak 178 from c13ar.peaks (1.41, 6.89, 128.40 ppm; 4.21 A): 2 out of 2 assignments used, quality = 1.00: QB ALA 115 + HZ PHE 92 OK 99 100 100 99 3.1-4.2 1688/2.2=82, 1687/3.8=60...(8) HG LEU 62 + HZ PHE 92 OK 72 92 80 98 3.7-6.8 ~166=49, ~8307=47...(10) Violated in 0 structures by 0.00 A. Peak 180 from c13ar.peaks (1.41, 7.05, 131.01 ppm; 3.23 A): 2 out of 3 assignments used, quality = 1.00: QB ALA 115 + QE PHE 92 OK 99 100 100 99 1.8-3.1 1688=66, 1687/2.2=54...(14) HG LEU 62 + QE PHE 92 OK 72 92 83 95 2.0-5.3 2.1/166=48, ~147=29...(14) QB ALA 55 - QE PHE 92 far 0 71 0 - 9.1-10.3 Violated in 0 structures by 0.00 A. Peak 181 from c13ar.peaks (0.99, 6.89, 128.40 ppm; 3.75 A): 1 out of 2 assignments used, quality = 0.97: QG2 VAL 119 + HZ PHE 92 OK 97 97 100 100 1.6-3.5 2.1/174=75, 3977/2.2=50...(18) HG LEU 65 - HZ PHE 92 far 0 90 0 - 8.3-10.2 Violated in 0 structures by 0.00 A. Peak 182 from c13ar.peaks (0.54, 6.89, 128.40 ppm; 4.41 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + HZ PHE 92 OK 100 100 100 100 2.5-3.7 165/2.2=85, 2.1/183=79...(11) 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 1 assignment used, quality = 0.93: QD2 LEU 96 + HZ PHE 92 OK 93 93 100 100 2.3-3.6 2.1/182=67, 167/2.2=66...(10) Violated in 0 structures by 0.00 A. Peak 184 from c13ar.peaks (3.20, 7.40, 125.83 ppm; 4.35 A): 1 out of 3 assignments used, quality = 0.66: HD2 ARG 44 + HH2 TRP 72 OK 66 81 83 99 3.1-5.3 1.8/200=80, 185/2.5=72...(7) HD3 PRO 75 - HH2 TRP 72 far 0 68 0 - 8.5-10.9 QD ARG 74 - HH2 TRP 72 far 0 98 0 - 8.8-11.0 Violated in 14 structures by 0.35 A. Peak 185 from c13ar.peaks (3.20, 7.36, 113.93 ppm; 4.17 A): 1 out of 4 assignments used, quality = 0.81: HD2 ARG 44 + HZ2 TRP 72 OK 81 83 98 100 2.4-5.0 1.8/186=85, 184/2.5=64...(11) QD ARG 74 - HZ2 TRP 72 far 0 99 0 - 7.9-10.1 HD3 PRO 75 - HZ2 TRP 72 far 0 71 0 - 8.2-10.9 HD2 ARG 70 - HZ2 TRP 72 far 0 71 0 - 9.8-12.5 Violated in 12 structures by 0.25 A. Peak 186 from c13ar.peaks (2.61, 7.36, 113.93 ppm; 3.82 A): 1 out of 4 assignments used, quality = 0.99: HD3 ARG 44 + HZ2 TRP 72 OK 99 100 100 99 2.1-3.9 1.8/185=65, 200/2.5=56...(12) HB2 CYS 69 - HZ2 TRP 72 far 17 99 18 - 4.2-8.9 HG2 MET 83 - HZ2 TRP 72 far 0 93 0 - 7.0-10.6 HB3 PHE 50 - HZ2 TRP 72 far 0 100 0 - 9.1-13.4 Violated in 1 structures by 0.00 A. Peak 188 from c13ar.peaks (2.48, 7.36, 113.93 ppm; 3.90 A): 0 out of 2 assignments used, quality = 0.00: HB3 CYS 69 - HZ2 TRP 72 poor 12 68 43 41 3.0-7.4 2549/2.5=12, ~253=9...(7) QB GLU 90 - HZ2 TRP 72 far 0 97 0 - 6.1-9.1 Violated in 12 structures by 1.16 A. Peak 189 from c13ar.peaks (2.29, 7.36, 113.93 ppm; 4.45 A): 0 out of 3 assignments used, quality = 0.00: HG2 PRO 40 - HZ2 TRP 72 far 0 73 0 - 5.8-10.4 HG2 GLU 41 - HZ2 TRP 72 far 0 71 0 - 8.3-11.5 HB2 LEU 89 - HZ2 TRP 72 far 0 71 0 - 9.8-12.9 Violated in 20 structures by 3.30 A. Peak 190 from c13ar.peaks (1.78, 7.36, 113.93 ppm; 3.93 A): 1 out of 9 assignments used, quality = 0.54: HG LEU 87 + HZ2 TRP 72 OK 54 68 80 99 1.8-5.2 2.1/192=52, ~204=46...(12) QE MET 83 - HZ2 TRP 72 poor 18 98 23 80 4.0-7.3 1782/198=52...(9) HG LEU 86 - HZ2 TRP 72 far 4 76 5 - 4.8-7.8 QB ARG 48 - HZ2 TRP 72 far 0 100 0 - 5.2-8.7 HB2 LEU 86 - HZ2 TRP 72 far 0 87 0 - 5.3-8.9 QB LEU 84 - HZ2 TRP 72 far 0 65 0 - 5.7-9.2 HB3 GLU 41 - HZ2 TRP 72 far 0 95 0 - 6.3-10.3 HB2 LEU 45 - HZ2 TRP 72 far 0 65 0 - 7.3-11.7 HG2 ARG 78 - HZ2 TRP 72 far 0 93 0 - 9.7-13.9 Violated in 13 structures by 0.62 A. Peak 191 from c13ar.peaks (1.34, 7.36, 113.93 ppm; 3.91 A): 1 out of 4 assignments used, quality = 0.35: ?HB3 LEU 73 + HZ2 TRP 72 OK 35 84 53 78 3.5-6.2 255/2.8=66, 1781/198=33...(4) HB3 LEU 86 - HZ2 TRP 72 far 0 100 0 - 6.4-8.8 HB3 LEU 65 - HZ2 TRP 72 far 0 97 0 - 7.6-13.8 HB3 LEU 89 - HZ2 TRP 72 far 0 100 0 - 9.5-13.4 Violated in 17 structures by 0.88 A. Peak 192 from c13ar.peaks (1.00, 7.36, 113.93 ppm; 3.85 A): 2 out of 3 assignments used, quality = 0.97: QD2 LEU 87 + HZ2 TRP 72 OK 95 100 95 100 1.7-4.1 204/2.5=78, 8227=55...(14) ?HB3 LEU 73 + HZ2 TRP 72 OK 37 100 50 74 3.5-6.2 1894/198=40...(8) HG LEU 65 - HZ2 TRP 72 far 0 65 0 - 8.3-13.8 Violated in 1 structures by 0.00 A. Peak 193 from c13ar.peaks (0.89, 7.36, 113.93 ppm; 4.18 A): 2 out of 5 assignments used, quality = 0.76: ?HB3 LEU 73 + HZ2 TRP 72 OK 58 100 60 97 3.5-6.2 259/2.8=82, 224/5.0=60...(5) QD2 LEU 86 + HZ2 TRP 72 OK 44 99 48 93 3.3-6.4 2.1/3081=60, 3078/2.5=46...(8) QG1 VAL 88 - HZ2 TRP 72 far 0 97 0 - 7.5-10.6 QG2 VAL 77 - HZ2 TRP 72 far 0 97 0 - 7.5-10.7 QG1 VAL 77 - HZ2 TRP 72 far 0 99 0 - 9.2-13.2 Violated in 8 structures by 0.10 A. Peak 194 from c13ar.peaks (0.69, 7.36, 113.93 ppm; 4.09 A): 2 out of 2 assignments used, quality = 0.66: ?HB3 LEU 73 + HZ2 TRP 72 OK 47 92 55 92 3.5-6.2 260/2.8=78, 225/5.0=52 QD1 LEU 86 + HZ2 TRP 72 OK 36 71 58 88 3.9-6.3 3081=47, 3068/198=44...(6) Violated in 11 structures by 0.18 A. Peak 195 from c13ar.peaks (0.29, 7.36, 113.93 ppm; 4.73 A): 2 out of 4 assignments used, quality = 0.98: QD1 LEU 73 + HZ2 TRP 72 OK 91 96 95 100 2.3-5.6 2.1/198=90, 3.1/191=77...(28) HB3 ARG 44 + HZ2 TRP 72 OK 82 100 83 100 2.0-6.3 3.0/199=72, 3.6/186=71...(14) ?HB3 LEU 73 - HZ2 TRP 72 poor 17 41 73 56 3.5-6.2 1777/198=19, 261/2.8=9...(10) QD2 LEU 62 - HZ2 TRP 72 far 0 99 0 - 9.9-12.7 Violated in 1 structures by 0.02 A. Peak 198 from c13ar.peaks (-0.65, 7.36, 113.93 ppm; 3.99 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 73 + HZ2 TRP 72 OK 99 99 100 100 2.3-4.2 207/2.5=64, 3.1/191=59...(25) Violated in 4 structures by 0.02 A. Peak 199 from c13ar.peaks (-0.74, 7.36, 113.93 ppm; 4.31 A): 1 out of 1 assignment used, quality = 0.70: HG3 ARG 44 + HZ2 TRP 72 OK 70 97 73 100 2.4-5.9 3.0/186=71, 3.0/185=65...(16) Violated in 12 structures by 0.54 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: HD3 ARG 44 + HH2 TRP 72 OK 94 100 95 99 2.9-5.9 186/2.5=76, 1.8/184=74...(10) HB2 CYS 69 - HH2 TRP 72 far 0 99 0 - 5.2-8.2 HG2 MET 83 - HH2 TRP 72 far 0 93 0 - 5.7-10.2 HB3 PHE 50 - HH2 TRP 72 far 0 100 0 - 9.4-13.3 Violated in 3 structures by 0.13 A. Peak 201 from c13ar.peaks (2.48, 7.40, 125.83 ppm; 4.04 A): 0 out of 2 assignments used, quality = 0.00: QB GLU 90 - HH2 TRP 72 far 2 100 3 - 4.9-8.3 HG3 GLN 71 - HH2 TRP 72 far 0 65 0 - 9.4-12.1 Violated in 20 structures by 2.75 A. Peak 202 from c13ar.peaks (2.27, 7.40, 125.83 ppm; 4.55 A): 0 out of 3 assignments used, quality = 0.00: HG2 PRO 40 - HH2 TRP 72 far 0 100 0 - 7.9-10.9 HB2 LEU 89 - HH2 TRP 72 far 0 100 0 - 8.8-11.8 HG3 GLU 85 - HH2 TRP 72 far 0 98 0 - 9.6-12.5 Violated in 20 structures by 3.97 A. Peak 203 from c13ar.peaks (1.78, 7.40, 125.83 ppm; 4.15 A): 2 out of 9 assignments used, quality = 0.81: HG LEU 87 + HH2 TRP 72 OK 66 68 98 100 1.9-4.1 2.1/204=91, 2.1/205=67...(14) HG LEU 86 + HH2 TRP 72 OK 43 76 60 94 4.0-6.8 2.1/3078=42, ~3081=38...(10) QE MET 83 - HH2 TRP 72 poor 18 98 23 80 3.0-7.4 1782/207=56, 1635/206=25...(5) HB2 LEU 86 - HH2 TRP 72 far 7 87 8 - 4.7-8.0 QB ARG 48 - HH2 TRP 72 far 5 100 5 - 4.9-8.1 QB LEU 84 - HH2 TRP 72 far 0 65 0 - 6.6-8.3 HB3 GLU 41 - HH2 TRP 72 far 0 95 0 - 7.2-10.7 HB2 LEU 45 - HH2 TRP 72 far 0 65 0 - 8.2-11.9 HB3 ARG 74 - HH2 TRP 72 far 0 92 0 - 9.8-12.2 Violated in 4 structures by 0.05 A. Peak 204 from c13ar.peaks (1.00, 7.40, 125.83 ppm; 3.22 A): 1 out of 3 assignments used, quality = 0.99: QD2 LEU 87 + HH2 TRP 72 OK 99 100 100 99 1.7-3.7 3090=65, 8227/2.5=43...(13) ?HB3 LEU 73 - HH2 TRP 72 far 2 100 3 - 3.9-6.6 HG LEU 65 - HH2 TRP 72 far 0 65 0 - 8.0-13.7 Violated in 2 structures by 0.03 A. Peak 205 from c13ar.peaks (0.74, 7.40, 125.83 ppm; 3.91 A): 1 out of 6 assignments used, quality = 1.00: QD1 LEU 87 + HH2 TRP 72 OK 100 100 100 100 1.9-4.4 2.1/204=86, 3133/207=46...(17) ?HB3 LEU 73 - HH2 TRP 72 poor 14 95 30 49 3.9-6.6 1932/207=19, 209/325=14...(7) QD1 LEU 84 - HH2 TRP 72 far 0 100 0 - 5.5-6.5 QD2 LEU 45 - HH2 TRP 72 far 0 97 0 - 5.9-9.9 QD2 LEU 89 - HH2 TRP 72 far 0 100 0 - 8.5-11.8 QD1 LEU 65 - HH2 TRP 72 far 0 93 0 - 8.7-11.6 Violated in 6 structures by 0.07 A. Peak 206 from c13ar.peaks (0.29, 7.40, 125.83 ppm; 4.47 A): 2 out of 3 assignments used, quality = 0.96: QD1 LEU 73 + HH2 TRP 72 OK 88 96 93 100 2.9-5.5 2.1/207=82, 3110/204=70...(26) HB3 ARG 44 + HH2 TRP 72 OK 63 100 65 97 3.4-6.8 3.6/200=60, 3.6/184=58...(10) ?HB3 LEU 73 - HH2 TRP 72 poor 9 41 50 45 3.9-6.6 1777/207=18, 8223/204=11...(7) Violated in 3 structures by 0.03 A. Peak 207 from c13ar.peaks (-0.65, 7.40, 125.83 ppm; 4.08 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 73 + HH2 TRP 72 OK 99 99 100 100 2.4-4.2 198/2.5=69, 3134/204=68...(26) Violated in 3 structures by 0.01 A. Peak 208 from c13ar.peaks (0.95, 7.11, 120.14 ppm; 4.11 A): 1 out of 3 assignments used, quality = 0.51: ?HB3 LEU 73 + HE3 TRP 72 OK 51 100 53 97 3.6-5.6 2555/123=64, 1894/211=59...(6) QD2 LEU 68 - HE3 TRP 72 far 2 90 3 - 4.9-10.8 HG LEU 65 - HE3 TRP 72 far 0 71 0 - 7.6-15.4 Violated in 18 structures by 0.76 A. Peak 209 from c13ar.peaks (0.76, 7.11, 120.14 ppm; 4.12 A): 3 out of 5 assignments used, quality = 0.81: QD1 LEU 87 + HE3 TRP 72 OK 47 76 63 98 1.8-6.7 2.1/8228=59, ~215=37...(12) ?HB3 LEU 73 + HE3 TRP 72 OK 43 96 55 80 3.6-5.6 2636/122=27, 2634/124=25...(9) HG LEU 73 + HE3 TRP 72 OK 37 60 63 99 3.3-6.7 2.1/211=68, 3.0/208=61...(14) QD1 LEU 84 - HE3 TRP 72 far 0 76 0 - 5.2-7.2 QD1 LEU 65 - HE3 TRP 72 far 0 98 0 - 8.1-13.5 Violated in 1 structures by 0.02 A. Peak 210 from c13ar.peaks (0.29, 7.11, 120.14 ppm; 4.21 A): 2 out of 4 assignments used, quality = 0.87: QD1 LEU 73 + HE3 TRP 72 OK 77 99 78 100 2.7-5.3 2.1/211=71, 3.1/208=61...(16) HB3 ARG 44 + HE3 TRP 72 OK 45 99 63 73 2.2-5.7 1825/125=19, 226/5.1=19...(8) ?HB3 LEU 73 - HE3 TRP 72 poor 12 40 63 46 3.6-5.6 1777/211=17, 8223/8228=8...(8) QD2 LEU 62 - HE3 TRP 72 far 0 100 0 - 9.9-14.1 Violated in 9 structures by 0.18 A. Peak 211 from c13ar.peaks (-0.65, 7.11, 120.14 ppm; 4.26 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 73 + HE3 TRP 72 OK 99 99 100 100 2.8-5.0 218/2.5=66, 3.1/208=63...(16) Violated in 10 structures by 0.35 A. Peak 212 from c13ar.peaks (3.32, 7.10, 120.66 ppm; 4.00 A): 1 out of 1 assignment used, quality = 0.86: HB2 TRP 72 + HZ3 TRP 72 OK 86 100 93 93 4.8-4.9 122/2.5=61, ~124=46...(8) Violated in 20 structures by 0.86 A. Peak 213 from c13ar.peaks (3.13, 7.10, 120.66 ppm; 4.26 A): 1 out of 1 assignment used, quality = 0.49: HA CYS 69 + HZ3 TRP 72 OK 49 90 58 94 3.0-7.3 123/2.5=73, 2638/212=41...(9) Violated in 10 structures by 1.30 A. Peak 214 from c13ar.peaks (2.77, 7.10, 120.66 ppm; 4.11 A): 0 out of 3 assignments used, quality = 0.00: HB3 TRP 72 - HZ3 TRP 72 far 0 100 0 - 5.7-6.3 QB PRO 40 - HZ3 TRP 72 far 0 57 0 - 6.6-8.0 HD3 ARG 78 - HZ3 TRP 72 far 0 99 0 - 7.9-15.7 Violated in 20 structures by 1.58 A. Peak 215 from c13ar.peaks (1.00, 7.10, 120.66 ppm; 3.92 A): 1 out of 3 assignments used, quality = 0.97: QD2 LEU 87 + HZ3 TRP 72 OK 97 100 98 100 1.9-4.2 204/2.4=80, 8228/2.5=60...(13) ?HB3 LEU 73 - HZ3 TRP 72 poor 17 100 23 77 3.8-6.3 1894/218=46, 1895/217=33...(5) HG LEU 65 - HZ3 TRP 72 far 0 76 0 - 6.3-15.3 Violated in 2 structures by 0.09 A. Peak 216 from c13ar.peaks (0.76, 7.10, 120.66 ppm; 4.04 A): 3 out of 6 assignments used, quality = 0.82: QD1 LEU 87 + HZ3 TRP 72 OK 64 76 85 99 2.0-5.8 2.1/215=63, ~204=49...(13) HG LEU 73 + HZ3 TRP 72 OK 36 60 60 99 3.2-7.0 2.1/218=66, 2.1/217=46...(20) ?HB3 LEU 73 + HZ3 TRP 72 OK 21 96 28 79 3.8-6.3 209/2.5=30, 2636/212=26...(8) QD1 LEU 84 - HZ3 TRP 72 far 0 76 0 - 5.3-6.9 QD1 LEU 65 - HZ3 TRP 72 far 0 98 0 - 7.3-13.3 QD2 LEU 89 - HZ3 TRP 72 far 0 71 0 - 8.5-13.5 Violated in 1 structures by 0.03 A. Peak 217 from c13ar.peaks (0.28, 7.10, 120.66 ppm; 4.40 A): 2 out of 4 assignments used, quality = 0.95: QD1 LEU 73 + HZ3 TRP 72 OK 92 100 93 100 2.8-5.0 2.1/218=76, 3110/215=57...(21) HB3 ARG 44 + HZ3 TRP 72 OK 34 97 50 70 3.3-6.8 206/2.4=26, 210/2.5=25...(7) ?HB3 LEU 73 - HZ3 TRP 72 poor 15 40 38 - 3.8-6.3 QD2 LEU 62 - HZ3 TRP 72 far 0 100 0 - 8.9-13.7 Violated in 6 structures by 0.06 A. Peak 218 from c13ar.peaks (-0.64, 7.10, 120.66 ppm; 4.27 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + HZ3 TRP 72 OK 100 100 100 100 2.5-4.7 207/2.4=70, 211/2.5=66...(20) Violated in 10 structures by 0.15 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 3.8-3.9 3.9=100 Violated in 0 structures by 0.00 A. Peak 220 from c13ar.peaks (2.75, 7.18, 126.87 ppm; 3.26 A): 2 out of 4 assignments used, quality = 0.99: HB3 TRP 72 + HD1 TRP 72 OK 93 97 100 95 2.7-3.3 3.9=60, 3.0/50=54...(11) QB PRO 40 + HD1 TRP 72 OK 81 89 95 97 1.9-4.1 2.2/221=59, 2.2/51=55...(11) HA ARG 44 - HD1 TRP 72 far 12 83 15 - 3.3-6.7 HD3 ARG 78 - HD1 TRP 72 far 0 85 0 - 8.2-16.9 Violated in 0 structures by 0.00 A. Peak 221 from c13ar.peaks (2.29, 7.18, 126.87 ppm; 3.44 A): 1 out of 4 assignments used, quality = 0.39: HG2 PRO 40 + HD1 TRP 72 OK 39 76 60 85 3.4-6.7 1.8/222=54, 3.8/51=40...(5) HG2 GLU 41 - HD1 TRP 72 far 0 68 0 - 5.8-9.1 HG3 GLU 76 - HD1 TRP 72 far 0 99 0 - 8.8-14.0 HB2 PRO 38 - HD1 TRP 72 far 0 76 0 - 9.1-12.3 Violated in 19 structures by 1.29 A. Peak 222 from c13ar.peaks (2.10, 7.18, 126.87 ppm; 4.10 A): 1 out of 4 assignments used, quality = 0.71: HG3 PRO 40 + HD1 TRP 72 OK 71 99 73 99 4.0-6.9 1.8/221=91, 2.2/1567=58...(5) QB GLU 67 - HD1 TRP 72 far 0 89 0 - 7.4-12.5 HB3 PRO 38 - HD1 TRP 72 far 0 71 0 - 7.7-11.2 QB PRO 75 - HD1 TRP 72 far 0 90 0 - 8.8-10.5 Violated in 17 structures by 0.85 A. Peak 223 from c13ar.peaks (1.62, 7.18, 126.87 ppm; 3.17 A): 1 out of 6 assignments used, quality = 0.55: QB ALA 43 + HD1 TRP 72 OK 55 95 60 97 2.7-5.5 1651=55, 1632/50=44...(12) ?HB3 LEU 73 - HD1 TRP 72 far 6 45 13 - 3.4-5.5 QG ARG 48 - HD1 TRP 72 far 0 100 0 - 6.2-11.3 QG ARG 46 - HD1 TRP 72 far 0 71 0 - 7.1-12.2 HG LEU 45 - HD1 TRP 72 far 0 99 0 - 7.5-11.1 HG2 LYS 80 - HD1 TRP 72 far 0 100 0 - 9.0-15.2 Violated in 17 structures by 0.82 A. Peak 224 from c13ar.peaks (0.90, 7.18, 126.87 ppm; 4.09 A): 1 out of 5 assignments used, quality = 0.61: ?HB3 LEU 73 + HD1 TRP 72 OK 61 100 65 94 3.4-5.5 259/2.6=81, 8187/227=33...(4) QG2 VAL 77 - HD1 TRP 72 far 0 87 0 - 6.6-10.4 QD2 LEU 86 - HD1 TRP 72 far 0 93 0 - 7.1-9.8 QG1 VAL 77 - HD1 TRP 72 far 0 100 0 - 8.3-12.4 QG1 VAL 88 - HD1 TRP 72 far 0 100 0 - 9.3-12.2 Violated in 18 structures by 0.68 A. Peak 225 from c13ar.peaks (0.68, 7.18, 126.87 ppm; 3.94 A): 1 out of 2 assignments used, quality = 0.36: ?HB3 LEU 73 + HD1 TRP 72 OK 36 91 48 83 3.4-5.5 260/2.6=77, 194/5.0=27 QD1 LEU 86 - HD1 TRP 72 far 0 97 0 - 7.2-10.2 Violated in 18 structures by 0.81 A. Peak 226 from c13ar.peaks (0.30, 7.18, 126.87 ppm; 4.14 A): 2 out of 3 assignments used, quality = 0.81: HB3 ARG 44 + HD1 TRP 72 OK 76 97 80 97 3.3-7.0 4.0/54=48, 5.1/648=30...(16) QD1 LEU 73 + HD1 TRP 72 OK 24 73 33 99 4.0-6.8 2.1/227=70, 3.1/225=62...(16) ?HB3 LEU 73 - HD1 TRP 72 poor 11 43 70 38 3.4-5.5 1777/227=14, 261/2.6=8...(7) Violated in 12 structures by 0.18 A. Peak 227 from c13ar.peaks (-0.65, 7.18, 126.87 ppm; 4.25 A): 1 out of 1 assignment used, quality = 0.60: QD2 LEU 73 + HD1 TRP 72 OK 60 99 60 100 3.6-6.0 3.1/225=65, 262/2.6=51...(15) Violated in 20 structures by 0.84 A. Peak 228 from c13ar.peaks (3.25, 6.54, 118.07 ppm; 4.22 A): 1 out of 3 assignments used, quality = 0.96: HD3 PRO 97 + QE TYR 52 OK 96 96 100 100 2.5-4.2 241/2.2=81, ~40=63...(14) QD ARG 124 - QE TYR 52 far 0 65 0 - 6.6-11.3 QD ARG 103 - QE TYR 52 far 0 100 0 - 8.1-10.0 Violated in 0 structures by 0.00 A. Peak 229 from c13ar.peaks (2.78, 6.54, 118.07 ppm; 3.55 A): 1 out of 2 assignments used, quality = 0.99: QB TYR 52 + QE TYR 52 OK 99 100 100 99 3.9-4.0 3.9=73, 2.5/2068=38...(13) HB2 ASP 120 - QE TYR 52 far 0 71 0 - 6.1-6.7 Violated in 20 structures by 0.42 A. Peak 230 from c13ar.peaks (2.41, 6.54, 118.07 ppm; 3.81 A): 1 out of 3 assignments used, quality = 0.50: HB2 PRO 58 + QE TYR 52 OK 50 95 53 100 3.2-5.2 1.8/232=85, 2.3/46=77...(13) HG2 GLU 60 - QE TYR 52 far 0 100 0 - 5.5-7.7 QG GLN 105 - QE TYR 52 far 0 99 0 - 9.0-11.1 Violated in 16 structures by 0.84 A. Peak 231 from c13ar.peaks (2.28, 6.54, 118.07 ppm; 3.21 A): 1 out of 6 assignments used, quality = 0.80: HB VAL 119 + QE TYR 52 OK 80 99 90 90 2.5-4.2 2.1/238=57, ~250=28...(10) HG2 PRO 97 - QE TYR 52 far 7 99 8 - 3.0-5.7 QG GLU 54 - QE TYR 52 far 7 93 8 - 3.6-5.2 HG2 PRO 58 - QE TYR 52 far 0 89 0 - 4.4-5.0 HB2 GLN 64 - QE TYR 52 far 0 100 0 - 8.9-10.1 QG GLU 125 - QE TYR 52 far 0 68 0 - 9.2-12.9 Violated in 11 structures by 0.44 A. Peak 232 from c13ar.peaks (2.05, 6.54, 118.07 ppm; 3.38 A): 1 out of 7 assignments used, quality = 0.42: HB3 PRO 58 + QE TYR 52 OK 42 63 68 99 2.8-5.1 2.3/46=64, 1.8/230=59...(14) QB GLU 54 - QE TYR 52 far 8 60 13 - 3.6-4.8 HB3 PRO 97 - QE TYR 52 far 0 96 0 - 4.9-7.4 HB2 GLN 101 - QE TYR 52 far 0 97 0 - 6.2-7.5 QB GLU 99 - QE TYR 52 far 0 100 0 - 6.5-8.4 HG3 GLN 101 - QE TYR 52 far 0 99 0 - 6.9-9.6 HB2 GLU 125 - QE TYR 52 far 0 96 0 - 10.0-14.1 Violated in 10 structures by 0.55 A. Peak 233 from c13ar.peaks (1.91, 6.54, 118.07 ppm; 2.93 A): 1 out of 8 assignments used, quality = 0.94: QB ALA 61 + QE TYR 52 OK 94 96 100 98 2.8-3.2 244/2.2=61, 1664=47...(13) HG LEU 122 - QE TYR 52 far 0 60 0 - 6.8-9.8 HG LEU 118 - QE TYR 52 far 0 60 0 - 7.6-9.6 HB3 ARG 103 - QE TYR 52 far 0 97 0 - 7.7-10.3 HB3 PRO 112 - QE TYR 52 far 0 100 0 - 7.9-10.8 HB2 ARG 124 - QE TYR 52 far 0 99 0 - 8.1-12.7 HB2 LEU 93 - QE TYR 52 far 0 71 0 - 8.2-9.7 HB3 PRO 109 - QE TYR 52 far 0 85 0 - 10.0-12.0 Violated in 20 structures by 0.16 A. Peak 234 from c13ar.peaks (1.60, 6.54, 118.07 ppm; 4.23 A): 1 out of 3 assignments used, quality = 0.59: HG12 ILE 100 + QE TYR 52 OK 59 68 88 98 2.9-5.3 2.1/3485=77, ~3486=46...(9) QB ALA 95 - QE TYR 52 far 2 98 3 - 5.1-5.9 QG ARG 66 - QE TYR 52 far 0 96 0 - 10.0-11.8 Violated in 11 structures by 0.41 A. Peak 235 from c13ar.peaks (1.43, 6.54, 118.07 ppm; 4.28 A): 0 out of 3 assignments used, quality = 0.00: QB ALA 55 - QE TYR 52 far 0 100 0 - 5.4-5.9 QB ALA 115 - QE TYR 52 far 0 73 0 - 5.7-7.5 QB ALA 102 - QE TYR 52 far 0 89 0 - 8.8-9.9 Violated in 20 structures by 0.97 A. Peak 236 from c13ar.peaks (1.28, 6.54, 118.07 ppm; 4.13 A): 1 out of 2 assignments used, quality = 0.95: QG2 THR 56 + QE TYR 52 OK 95 100 95 100 2.0-5.1 2.1/47=80, 1768/233=68...(12) HG3 GLN 91 - QE TYR 52 far 0 100 0 - 8.2-11.5 Violated in 1 structures by 0.06 A. Peak 237 from c13ar.peaks (0.89, 6.54, 118.07 ppm; 3.42 A): 2 out of 8 assignments used, quality = 0.83: QD1 ILE 100 + QE TYR 52 OK 69 97 73 98 2.3-4.7 3485=61, 2.1/234=47...(11) QG2 ILE 100 + QE TYR 52 OK 44 98 48 94 3.2-4.7 3465/240=45, 3.0/3485=44...(8) HB3 LEU 96 - QE TYR 52 far 5 60 8 - 2.4-5.9 QQG VAL 104 - QE TYR 52 far 0 85 0 - 5.0-6.2 QD2 LEU 122 - QE TYR 52 far 0 76 0 - 5.7-9.5 QD1 LEU 122 - QE TYR 52 far 0 78 0 - 5.9-7.9 QD2 LEU 118 - QE TYR 52 far 0 73 0 - 6.3-9.6 QG1 VAL 88 - QE TYR 52 far 0 90 0 - 7.7-9.6 Violated in 12 structures by 0.26 A. Peak 238 from c13ar.peaks (0.97, 6.54, 118.07 ppm; 3.49 A): 1 out of 2 assignments used, quality = 0.98: QG2 VAL 119 + QE TYR 52 OK 98 98 100 100 1.8-3.7 8189=85, 2.1/231=73...(17) HG LEU 65 - QE TYR 52 far 0 100 0 - 7.6-10.1 Violated in 3 structures by 0.02 A. Peak 239 from c13ar.peaks (0.54, 6.54, 118.07 ppm; 4.57 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + QE TYR 52 OK 100 100 100 100 3.7-4.4 2.1/240=92, 251/2.2=78...(13) Violated in 1 structures by 0.02 A. Peak 240 from c13ar.peaks (-0.07, 6.54, 118.07 ppm; 3.63 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 96 + QE TYR 52 OK 100 100 100 100 1.8-2.6 252/2.2=73, 3346=62...(19) Violated in 0 structures by 0.00 A. Peak 241 from c13ar.peaks (3.24, 6.82, 132.56 ppm; 3.70 A): 1 out of 4 assignments used, quality = 0.99: HD3 PRO 97 + QD TYR 52 OK 99 99 100 100 2.8-4.2 1.8/40=86, 228/2.2=55...(13) HB2 PHE 50 - QD TYR 52 far 0 89 0 - 8.2-8.9 QD ARG 124 - QD TYR 52 far 0 81 0 - 8.5-13.1 QD ARG 103 - QD TYR 52 far 0 100 0 - 9.3-11.3 Violated in 16 structures by 0.21 A. Peak 242 from c13ar.peaks (2.78, 6.82, 132.56 ppm; 2.80 A): 1 out of 2 assignments used, quality = 1.00: QB TYR 52 + QD TYR 52 OK 100 100 100 100 2.1-2.3 2.1=100 HB2 ASP 120 - QD TYR 52 far 0 71 0 - 7.9-8.6 Violated in 0 structures by 0.00 A. Peak 243 from c13ar.peaks (2.28, 6.82, 132.56 ppm; 3.32 A): 0 out of 5 assignments used, quality = 0.00: HG2 PRO 97 - QD TYR 52 far 5 100 5 - 3.6-6.0 QG GLU 54 - QD TYR 52 far 0 83 0 - 4.4-6.3 HB VAL 119 - QD TYR 52 far 0 93 0 - 4.5-5.7 HG2 PRO 58 - QD TYR 52 far 0 76 0 - 6.0-7.1 HB2 GLN 64 - QD TYR 52 far 0 100 0 - 7.4-8.6 Violated in 20 structures by 1.05 A. Peak 244 from c13ar.peaks (1.91, 6.82, 132.56 ppm; 2.84 A): 1 out of 6 assignments used, quality = 0.92: QB ALA 61 + QD TYR 52 OK 92 96 100 96 1.9-2.2 233/2.2=56, 1665=48...(12) HB2 LEU 93 - QD TYR 52 far 0 71 0 - 7.4-8.6 HB3 PRO 112 - QD TYR 52 far 0 100 0 - 7.7-10.1 HG LEU 122 - QD TYR 52 far 0 60 0 - 8.7-11.5 HG LEU 118 - QD TYR 52 far 0 60 0 - 8.8-10.3 HB3 ARG 103 - QD TYR 52 far 0 97 0 - 9.2-11.4 Violated in 0 structures by 0.00 A. Peak 245 from c13ar.peaks (2.09, 6.82, 132.56 ppm; 3.56 A): 0 out of 8 assignments used, quality = 0.00: HB3 PRO 58 - QD TYR 52 far 4 89 5 - 4.3-6.1 HG3 PRO 97 - QD TYR 52 far 0 99 0 - 4.7-6.2 QB GLN 59 - QD TYR 52 far 0 87 0 - 7.4-7.8 HB2 PRO 112 - QD TYR 52 far 0 99 0 - 8.0-10.1 HB2 LEU 118 - QD TYR 52 far 0 60 0 - 8.1-10.9 QB GLN 105 - QD TYR 52 far 0 100 0 - 9.1-10.8 HG2 PRO 109 - QD TYR 52 far 0 93 0 - 9.1-11.9 HG3 PRO 98 - QD TYR 52 far 0 97 0 - 9.5-11.3 Violated in 20 structures by 1.01 A. Peak 246 from c13ar.peaks (1.61, 6.82, 132.56 ppm; 3.77 A): 1 out of 2 assignments used, quality = 0.99: QB ALA 95 + QD TYR 52 OK 99 100 100 99 3.1-4.0 1713/2.1=70, 8166/41=55...(8) QG ARG 66 - QD TYR 52 far 0 87 0 - 9.3-11.0 Violated in 7 structures by 0.05 A. Peak 247 from c13ar.peaks (1.45, 6.82, 132.56 ppm; 4.39 A): 0 out of 3 assignments used, quality = 0.00: QB ALA 55 - QD TYR 52 far 0 90 0 - 5.9-6.3 HB3 LEU 118 - QD TYR 52 far 0 89 0 - 8.4-11.1 QB ALA 102 - QD TYR 52 far 0 100 0 - 9.2-9.9 Violated in 20 structures by 1.59 A. Peak 248 from c13ar.peaks (1.29, 6.82, 132.56 ppm; 4.43 A): 1 out of 3 assignments used, quality = 1.00: QG2 THR 56 + QD TYR 52 OK 100 100 100 100 1.9-4.8 2.1/44=89, 236/2.2=78...(9) HG3 GLN 91 - QD TYR 52 far 0 98 0 - 6.2-9.6 HB3 LEU 62 - QD TYR 52 far 0 68 0 - 6.5-8.3 Violated in 1 structures by 0.03 A. Peak 249 from c13ar.peaks (0.90, 6.82, 132.56 ppm; 3.49 A): 1 out of 7 assignments used, quality = 0.21: HB3 LEU 96 + QD TYR 52 OK 21 78 28 98 2.0-5.1 3.1/252=54, 3.1/251=39...(11) QD1 ILE 100 - QD TYR 52 far 15 87 18 - 3.3-5.9 QG2 ILE 100 - QD TYR 52 far 0 100 0 - 4.7-6.2 QQG VAL 104 - QD TYR 52 far 0 68 0 - 5.5-6.1 QD2 LEU 118 - QD TYR 52 far 0 89 0 - 7.0-10.3 QG1 VAL 88 - QD TYR 52 far 0 98 0 - 7.1-8.9 QD1 LEU 122 - QD TYR 52 far 0 60 0 - 7.3-9.2 Violated in 14 structures by 0.83 A. Peak 250 from c13ar.peaks (0.97, 6.82, 132.56 ppm; 3.77 A): 1 out of 4 assignments used, quality = 0.85: QG2 VAL 119 + QD TYR 52 OK 85 98 88 99 3.8-4.9 238/2.2=74, 1753/252=56...(8) HG LEU 65 - QD TYR 52 far 0 100 0 - 6.1-8.4 QD2 LEU 68 - QD TYR 52 far 0 99 0 - 8.7-11.1 QD2 LEU 87 - QD TYR 52 far 0 68 0 - 9.9-13.7 Violated in 20 structures by 0.58 A. Peak 251 from c13ar.peaks (0.54, 6.82, 132.56 ppm; 4.32 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + QD TYR 52 OK 100 100 100 100 3.8-4.4 2.1/252=92, 3.1/249=75...(11) Violated in 4 structures by 0.04 A. Peak 252 from c13ar.peaks (-0.07, 6.82, 132.56 ppm; 3.35 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 96 + QD TYR 52 OK 99 100 100 100 1.8-2.7 240/2.2=57, 3.1/249=48...(12) Violated in 1 structures by 0.01 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 - 5.9-11.5 Violated in 20 structures by 4.98 A. Peak 255 from c13ar.peaks (3.81, 8.16, 137.22 ppm; 5.27 A): 0 out of 6 assignments used, quality = 0.00: HD2 PRO 97 - HE1 HIS 51 far 0 97 0 - 7.2-12.7 HA GLU 54 - HE1 HIS 51 far 0 73 0 - 7.4-13.7 HA VAL 104 - HE1 HIS 351 far 0 97 0 - 7.4-67.3 HA3 GLY 94 - HE1 HIS 51 far 0 85 0 - 7.7-14.0 HD3 PRO 98 - HE1 HIS 51 far 0 63 0 - 8.6-15.8 HA ARG 48 - HE1 HIS 51 far 0 65 0 - 9.8-14.3 Violated in 20 structures by 2.65 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 7 95 8 - 5.0-12.8 Violated in 20 structures by 4.86 A. Peak 257 from c13ar.peaks (2.90, 8.16, 137.22 ppm; 4.56 A): 1 out of 2 assignments used, quality = 0.57: HB3 HIS 51 + HE1 HIS 51 OK 57 81 100 71 4.7-5.1 5.3=63, 784/7.5=22 HB3 CYS 49 - HE1 HIS 51 far 0 96 0 - 5.7-12.7 Violated in 20 structures by 0.18 A. Peak 258 from c13ar.peaks (2.17, 8.16, 137.22 ppm; 3.86 A): 1 out of 1 assignment used, quality = 0.65: QG GLU 53 + HE1 HIS 51 OK 65 90 75 96 2.6-9.7 2.5/259=57, 2.5/260=52...(6) Violated in 9 structures by 1.90 A. Peak 259 from c13ar.peaks (2.00, 8.16, 137.22 ppm; 4.21 A): 1 out of 3 assignments used, quality = 0.57: HB2 GLU 53 + HE1 HIS 51 OK 57 78 75 97 2.2-10.5 2.5/258=74, 1.8/260=70...(4) QB GLU 54 - HE1 HIS 51 far 0 78 0 - 6.2-13.0 HB2 PRO 109 - HE1 HIS 351 far 0 100 0 - 9.0-71.1 Violated in 11 structures by 2.13 A. Peak 260 from c13ar.peaks (1.78, 8.16, 137.22 ppm; 4.46 A): 1 out of 3 assignments used, quality = 0.73: HB3 GLU 53 + HE1 HIS 51 OK 73 99 75 99 2.1-8.9 1.8/259=84, 2.5/258=80...(4) HB2 ARG 108 - HE1 HIS 351 far 0 85 0 - 6.6-66.2 QB ARG 48 - HE1 HIS 51 far 0 100 0 - 9.5-14.0 Violated in 9 structures by 1.98 A. Peak 261 from c13ar.peaks (3.29, 7.29, 130.75 ppm; 4.41 A): 1 out of 3 assignments used, quality = 0.62: HB2 PHE 50 + QE PHE 50 OK 62 63 100 99 4.4-4.4 4.4=99 HB2 PHE 47 - QE PHE 50 far 0 93 0 - 6.0-8.3 HD2 ARG 108 - QE PHE 350 far 0 90 0 - 8.1-42.2 Violated in 1 structures by 0.00 A. Peak 262 from c13ar.peaks (2.77, 7.29, 130.75 ppm; 4.05 A): 1 out of 1 assignment used, quality = 0.86: QB TYR 52 + QE PHE 50 OK 86 87 100 100 1.9-3.4 2.1/60=78, 2.5/72=73...(9) Violated in 0 structures by 0.00 A. Peak 263 from c13ar.peaks (2.62, 7.29, 130.75 ppm; 4.22 A): 1 out of 2 assignments used, quality = 1.00: HB3 PHE 50 + QE PHE 50 OK 100 100 100 100 4.4-4.4 4.4=87, 1.8/261=72...(9) HB2 CYS 69 - QE PHE 50 far 0 89 0 - 8.5-10.5 Violated in 20 structures by 0.20 A. Peak 264 from c13ar.peaks (2.29, 7.29, 130.75 ppm; 3.86 A): 1 out of 6 assignments used, quality = 0.96: HB2 GLN 64 + QE PHE 50 OK 96 99 100 96 2.0-3.3 1.8/265=63, 275/2.2=62...(5) QG GLU 54 - QE PHE 50 far 0 68 0 - 8.2-10.1 QB GLN 107 - QE PHE 350 far 0 98 0 - 8.9-26.5 HG2 PRO 58 - QE PHE 50 far 0 60 0 - 9.3-10.1 HG2 PRO 97 - QE PHE 50 far 0 99 0 - 9.4-11.4 HB VAL 119 - QE PHE 50 far 0 83 0 - 9.5-10.8 Violated in 0 structures by 0.00 A. Peak 265 from c13ar.peaks (2.15, 7.29, 130.75 ppm; 3.80 A): 1 out of 7 assignments used, quality = 0.93: HB3 GLN 64 + QE PHE 50 OK 93 98 100 95 2.5-3.2 1.8/264=73, 276/2.2=58...(6) QG GLU 53 - QE PHE 50 poor 19 100 23 85 4.5-5.4 2088/60=37, 2093/797=34...(5) HB2 LEU 68 - QE PHE 50 far 0 95 0 - 5.2-7.5 HB2 GLU 60 - QE PHE 50 far 0 73 0 - 5.5-7.7 QB GLU 67 - QE PHE 50 far 0 63 0 - 6.2-7.0 QB GLN 71 - QE PHE 50 far 0 98 0 - 9.7-12.0 QG GLU 90 - QE PHE 50 far 0 97 0 - 9.8-12.3 Violated in 0 structures by 0.00 A. Peak 266 from c13ar.peaks (1.91, 7.29, 130.75 ppm; 3.28 A): 1 out of 3 assignments used, quality = 0.95: QB ALA 61 + QE PHE 50 OK 95 96 100 99 1.8-2.1 2.1/71=57, 1667=56...(12) QB ARG 46 - QE PHE 50 far 0 85 0 - 6.1-9.2 HB3 PRO 112 - QE PHE 50 far 0 100 0 - 7.8-9.3 Violated in 0 structures by 0.00 A. Peak 267 from c13ar.peaks (1.62, 7.29, 130.75 ppm; 3.87 A): 1 out of 4 assignments used, quality = 1.00: QB ALA 95 + QE PHE 50 OK 100 100 100 100 3.8-4.5 1723=89, 278/2.2=86...(14) QG ARG 66 - QE PHE 50 far 0 71 0 - 6.9-8.4 QB ALA 43 - QE PHE 50 far 0 99 0 - 8.0-10.8 QG ARG 48 - QE PHE 50 far 0 100 0 - 9.0-9.9 Violated in 19 structures by 0.29 A. Peak 268 from c13ar.peaks (1.44, 7.29, 130.75 ppm; 4.12 A): 0 out of 1 assignment used, quality = 0.00: QB ALA 55 - QE PHE 50 far 0 98 0 - 7.7-8.6 Violated in 20 structures by 4.21 A. Peak 269 from c13ar.peaks (1.05, 7.29, 130.75 ppm; 3.94 A): 1 out of 1 assignment used, quality = 0.99: QD1 LEU 68 + QE PHE 50 OK 99 100 100 99 3.0-4.2 279/2.2=86, 2511=46...(8) Violated in 2 structures by 0.01 A. Peak 270 from c13ar.peaks (0.97, 7.29, 130.75 ppm; 4.06 A): 2 out of 4 assignments used, quality = 0.66: HG LEU 65 + QE PHE 50 OK 45 100 45 100 3.4-6.0 2.1/271=72, 2.1/272=70...(8) QD2 LEU 68 + QE PHE 50 OK 38 99 40 96 3.4-5.9 2.1/269=74, ~279=54...(5) QG2 VAL 119 - QE PHE 50 far 0 98 0 - 7.4-8.1 QD2 LEU 87 - QE PHE 50 far 0 68 0 - 8.7-11.9 Violated in 7 structures by 0.22 A. Peak 271 from c13ar.peaks (0.76, 7.29, 130.75 ppm; 3.99 A): 1 out of 4 assignments used, quality = 1.00: QD1 LEU 65 + QE PHE 50 OK 100 100 100 100 2.2-3.9 284/2.2=79, 2.1/272=68...(11) QD1 LEU 87 - QE PHE 50 far 0 89 0 - 7.7-11.6 QD2 LEU 89 - QE PHE 50 far 0 85 0 - 8.1-10.3 QD2 LEU 45 - QE PHE 50 far 0 65 0 - 9.7-11.8 Violated in 0 structures by 0.00 A. Peak 272 from c13ar.peaks (0.60, 7.29, 130.75 ppm; 4.12 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 65 + QE PHE 50 OK 100 100 100 100 3.0-4.6 281/2.2=87, 2.1/271=75...(14) Violated in 6 structures by 0.10 A. Peak 273 from c13ar.peaks (3.28, 7.02, 132.31 ppm; 3.13 A): 1 out of 4 assignments used, quality = 0.81: HB2 PHE 50 + QD PHE 50 OK 81 81 100 100 2.3-2.4 2.4=100 HB2 PHE 47 - QD PHE 50 far 0 99 0 - 4.2-6.6 QD ARG 46 - QD PHE 50 far 0 68 0 - 5.4-9.1 HD2 ARG 108 - QD PHE 350 far 0 98 0 - 9.2-42.2 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 2.3-2.5 2.4=100 HB2 CYS 69 - QD PHE 50 far 0 57 0 - 7.6-9.6 HD3 ARG 44 - QD PHE 50 far 0 76 0 - 9.3-13.5 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 4 assignments used, quality = 0.95: HB2 GLN 64 + QD PHE 50 OK 95 100 98 98 3.0-4.2 1.8/276=81, 264/2.2=75...(4) HG3 GLU 67 - QD PHE 50 far 0 57 0 - 6.4-8.9 QB GLN 107 - QD PHE 350 far 0 92 0 - 8.6-26.5 QG GLU 54 - QD PHE 50 far 0 83 0 - 9.2-11.5 Violated in 1 structures by 0.01 A. Peak 276 from c13ar.peaks (2.14, 7.02, 132.31 ppm; 3.90 A): 1 out of 8 assignments used, quality = 0.92: HB3 GLN 64 + QD PHE 50 OK 92 100 98 95 3.4-4.0 1.8/275=70, 265/2.2=52...(6) HB2 LEU 68 - QD PHE 50 far 3 68 5 - 4.4-6.1 QG GLU 53 - QD PHE 50 far 0 90 0 - 5.8-6.9 QB GLU 67 - QD PHE 50 far 0 92 0 - 6.6-7.4 HB2 GLU 60 - QD PHE 50 far 0 97 0 - 7.6-9.8 QG GLU 90 - QD PHE 50 far 0 100 0 - 8.1-10.9 QB GLN 71 - QD PHE 50 far 0 100 0 - 8.9-10.9 QB GLN 59 - QD PHE 50 far 0 65 0 - 9.7-10.2 Violated in 4 structures by 0.01 A. Peak 277 from c13ar.peaks (1.91, 7.02, 132.31 ppm; 3.66 A): 1 out of 4 assignments used, quality = 0.94: QB ALA 61 + QD PHE 50 OK 94 96 100 99 3.5-4.1 266/2.2=76, 1598/284=44...(10) QB ARG 46 - QD PHE 50 far 2 85 3 - 4.4-7.5 HB3 PRO 112 - QD PHE 50 far 0 100 0 - 7.8-9.2 HB2 LEU 93 - QD PHE 50 far 0 71 0 - 9.5-10.7 Violated in 19 structures by 0.20 A. Peak 278 from c13ar.peaks (1.62, 7.02, 132.31 ppm; 3.01 A): 1 out of 5 assignments used, quality = 0.96: QB ALA 95 + QD PHE 50 OK 96 97 100 98 3.0-3.4 1722=76, 267/2.2=40...(14) QG ARG 46 - QD PHE 50 far 0 71 0 - 5.0-7.8 QB ALA 43 - QD PHE 50 far 0 95 0 - 7.0-9.5 QG ARG 48 - QD PHE 50 far 0 100 0 - 7.1-8.0 HG LEU 45 - QD PHE 50 far 0 99 0 - 9.6-12.6 Violated in 19 structures by 0.20 A. Peak 279 from c13ar.peaks (1.05, 7.02, 132.31 ppm; 3.16 A): 1 out of 1 assignment used, quality = 0.95: QD1 LEU 68 + QD PHE 50 OK 95 100 100 95 2.0-3.2 2510=64, 269/2.2=44...(8) Violated in 1 structures by 0.00 A. Peak 281 from c13ar.peaks (0.60, 7.02, 132.31 ppm; 3.32 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 65 + QD PHE 50 OK 100 100 100 100 2.2-3.3 2403=65, 2.1/284=60...(15) HG2 ARG 44 - QD PHE 50 far 0 100 0 - 9.8-12.7 Violated in 1 structures by 0.00 A. Peak 283 from c13ar.peaks (0.97, 7.02, 132.31 ppm; 3.49 A): 2 out of 4 assignments used, quality = 0.76: HG LEU 65 + QD PHE 50 OK 57 100 58 99 2.6-4.8 2.1/281=70, 2.1/284=65...(11) QD2 LEU 68 + QD PHE 50 OK 43 99 45 96 3.0-5.3 2.1/279=75, ~269=33...(9) QD2 LEU 87 - QD PHE 50 far 0 68 0 - 7.6-10.8 QG2 VAL 119 - QD PHE 50 far 0 98 0 - 8.6-9.2 Violated in 7 structures by 0.14 A. Peak 284 from c13ar.peaks (0.76, 7.02, 132.31 ppm; 3.56 A): 1 out of 5 assignments used, quality = 1.00: QD1 LEU 65 + QD PHE 50 OK 100 100 100 100 2.2-3.5 2.1/281=74, 2396=60...(14) QD1 LEU 87 - QD PHE 50 far 0 89 0 - 6.9-10.4 QD2 LEU 45 - QD PHE 50 far 0 65 0 - 8.0-10.0 QD2 LEU 89 - QD PHE 50 far 0 85 0 - 8.0-10.1 QD1 LEU 84 - QD PHE 50 far 0 89 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 285 from c13ar.peaks (3.11, 7.18, 129.20 ppm; 4.80 A): 1 out of 4 assignments used, quality = 0.83: HA CYS 69 + HZ PHE 47 OK 83 98 85 99 4.1-6.0 3.0/86=68, ~311=51...(11) HB2 PHE 92 - HZ PHE 47 far 0 100 0 - 5.9-7.5 HD2 ARG 66 - HZ PHE 47 far 0 87 0 - 8.1-11.0 HB2 CYS 49 - HZ PHE 47 far 0 68 0 - 9.8-11.2 Violated in 15 structures by 0.49 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 - 5.8-8.5 Violated in 20 structures by 3.10 A. Peak 288 from c13ar.peaks (1.70, 7.18, 129.20 ppm; 3.62 A): 2 out of 3 assignments used, quality = 0.94: QB GLN 91 + HZ PHE 47 OK 83 93 100 89 2.1-3.8 2.5/295=49, 3.1/85=40...(7) HB3 LEU 87 + HZ PHE 47 OK 62 98 68 93 1.8-4.9 3.0/296=52, 1.8/290=34...(9) Violated in 0 structures by 0.00 A. Peak 290 from c13ar.peaks (2.34, 7.18, 129.20 ppm; 4.03 A): 2 out of 2 assignments used, quality = 0.96: HB2 LEU 87 + HZ PHE 47 OK 88 92 98 98 2.3-4.6 3.0/296=64, 4.2/321=39...(12) HB VAL 88 + HZ PHE 47 OK 70 85 83 100 3.1-5.1 2.1/294=77, 2.1/293=77...(10) Violated in 0 structures by 0.00 A. Peak 291 from c13ar.peaks (0.60, 7.18, 129.20 ppm; 4.17 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 65 + HZ PHE 47 OK 100 100 100 100 3.0-4.7 319/2.2=82, 2404/3.8=58...(16) HG2 ARG 44 - HZ PHE 47 far 2 100 3 - 4.8-10.4 Violated in 6 structures by 0.09 A. Peak 292 from c13ar.peaks (0.76, 7.18, 129.20 ppm; 4.03 A): 2 out of 6 assignments used, quality = 0.83: QD1 LEU 87 + HZ PHE 47 OK 73 76 98 98 1.7-4.9 2.1/296=76, 3.1/290=32...(15) QD1 LEU 65 + HZ PHE 47 OK 39 98 40 100 3.8-5.8 2397/2.2=68, 2.1/291=68...(14) QD1 LEU 84 - HZ PHE 47 far 0 76 0 - 5.2-6.8 HG LEU 73 - HZ PHE 47 far 0 60 0 - 6.2-9.0 QD2 LEU 89 - HZ PHE 47 far 0 71 0 - 6.6-8.2 Violated in 3 structures by 0.06 A. Peak 293 from c13ar.peaks (0.93, 7.18, 129.20 ppm; 3.76 A): 1 out of 3 assignments used, quality = 0.53: QG1 VAL 88 + HZ PHE 47 OK 53 76 70 100 3.5-5.2 2.1/294=70, 8203=62...(13) QD1 LEU 93 - HZ PHE 47 far 0 100 0 - 7.8-9.8 Violated in 20 structures by 0.61 A. Peak 294 from c13ar.peaks (1.13, 7.18, 129.20 ppm; 3.73 A): 1 out of 2 assignments used, quality = 0.91: QG2 VAL 88 + HZ PHE 47 OK 91 92 100 99 1.8-4.3 2.1/293=68, 3.2/88=60...(12) Violated in 1 structures by 0.03 A. Peak 295 from c13ar.peaks (1.31, 7.18, 129.20 ppm; 4.24 A): 1 out of 4 assignments used, quality = 0.43: HG3 GLN 91 + HZ PHE 47 OK 43 63 78 89 3.3-5.7 8294/291=52, 2.5/288=45...(5) HB3 LEU 89 - HZ PHE 47 far 0 68 0 - 6.6-8.3 HB3 LEU 62 - HZ PHE 47 far 0 99 0 - 7.7-9.8 Violated in 10 structures by 0.41 A. Peak 296 from c13ar.peaks (1.80, 7.18, 129.20 ppm; 3.81 A): 1 out of 6 assignments used, quality = 0.84: HG LEU 87 + HZ PHE 47 OK 84 99 90 95 2.4-5.1 3099=49, 2.1/292=42...(11) HG LEU 84 - HZ PHE 47 far 0 89 0 - 4.7-9.2 QB ARG 48 - HZ PHE 47 far 0 85 0 - 5.1-6.9 HG LEU 86 - HZ PHE 47 far 0 100 0 - 5.2-8.9 QE MET 83 - HZ PHE 47 far 0 63 0 - 6.4-9.2 HG3 PRO 112 - HZ PHE 47 far 0 83 0 - 7.5-10.2 Violated in 15 structures by 0.42 A. Peak 297 from c13ar.peaks (3.28, 7.24, 132.05 ppm; 3.62 A): 2 out of 3 assignments used, quality = 0.99: HB2 PHE 47 + QD PHE 47 OK 99 99 100 100 2.3-2.6 2.4=100 HB2 PHE 50 + QD PHE 47 OK 41 81 90 56 2.7-4.7 2014/2404=29...(5) QD ARG 46 - QD PHE 47 far 3 68 5 - 4.0-7.6 Violated in 0 structures by 0.00 A. Peak 298 from c13ar.peaks (3.05, 7.24, 132.05 ppm; 3.61 A): 1 out of 3 assignments used, quality = 0.93: HB3 PHE 47 + QD PHE 47 OK 93 93 100 100 2.3-2.5 2.4=100 HB3 PHE 92 - QD PHE 47 far 0 100 0 - 6.7-9.7 HD3 ARG 66 - QD PHE 47 far 0 97 0 - 8.0-9.6 Violated in 0 structures by 0.00 A. Peak 299 from c13ar.peaks (2.80, 7.24, 132.05 ppm; 4.01 A): 0 out of 1 assignment used, quality = 0.00: QB TYR 52 - QD PHE 47 far 0 93 0 - 7.4-8.8 Violated in 20 structures by 4.37 A. Peak 300 from c13ar.peaks (2.54, 7.24, 132.05 ppm; 4.22 A): 0 out of 1 assignment used, quality = 0.00: HG2 PRO 112 - QD PHE 47 far 0 100 0 - 7.0-9.0 Violated in 20 structures by 4.37 A. Peak 301 from c13ar.peaks (2.17, 7.24, 132.05 ppm; 3.74 A): 1 out of 6 assignments used, quality = 0.99: HB2 LEU 68 + QD PHE 47 OK 99 99 100 99 1.8-3.1 3.1/306=55, 1.8/2523=49...(13) HB3 GLN 64 - QD PHE 47 far 0 63 0 - 4.9-6.4 QB GLN 71 - QD PHE 47 far 0 63 0 - 5.7-7.7 QG GLU 90 - QD PHE 47 far 0 60 0 - 5.8-9.4 HG3 MET 83 - QD PHE 47 far 0 85 0 - 9.4-12.3 HG3 GLU 41 - QD PHE 47 far 0 68 0 - 9.5-12.0 Violated in 0 structures by 0.00 A. Peak 302 from c13ar.peaks (1.34, 7.24, 132.05 ppm; 4.24 A): 1 out of 5 assignments used, quality = 0.95: HB3 LEU 65 + QD PHE 47 OK 95 97 98 100 3.5-4.8 315/2.2=77, 3.1/2404=68...(17) HB3 LEU 62 - QD PHE 47 far 0 71 0 - 8.0-9.5 HB3 LEU 86 - QD PHE 47 far 0 100 0 - 8.8-11.0 HB3 LEU 89 - QD PHE 47 far 0 99 0 - 9.2-10.6 Violated in 11 structures by 0.19 A. Peak 303 from c13ar.peaks (0.60, 7.24, 132.05 ppm; 3.54 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 65 + QD PHE 47 OK 100 100 100 100 1.7-2.8 2404=88, 319/2.2=64...(19) HG2 ARG 44 - QD PHE 47 poor 9 100 25 36 3.2-6.5 3.0/1837=25, ~3237=5...(5) Violated in 0 structures by 0.00 A. Peak 304 from c13ar.peaks (0.76, 7.24, 132.05 ppm; 3.95 A): 2 out of 6 assignments used, quality = 0.88: QD1 LEU 65 + QD PHE 47 OK 80 100 80 100 4.1-4.9 2398=82, 2.1/2404=76...(17) QD1 LEU 87 + QD PHE 47 OK 40 89 63 72 3.4-6.2 8274/3.8=32, 318/2.2=29...(6) QD2 LEU 45 - QD PHE 47 far 0 65 0 - 5.0-6.7 QD1 LEU 84 - QD PHE 47 far 0 89 0 - 5.8-7.4 QD2 LEU 89 - QD PHE 47 far 0 85 0 - 8.2-10.0 Violated in 12 structures by 0.13 A. Peak 305 from c13ar.peaks (0.97, 7.24, 132.05 ppm; 3.76 A): 2 out of 3 assignments used, quality = 0.99: HG LEU 65 + QD PHE 47 OK 96 98 98 100 2.8-4.6 2.1/2404=69, 317/2.2=60...(14) QD2 LEU 68 + QD PHE 47 OK 82 100 83 100 3.3-4.9 2483/2.4=72, 2.1/306=69...(16) Violated in 3 structures by 0.02 A. Peak 306 from c13ar.peaks (1.07, 7.24, 132.05 ppm; 3.75 A): 1 out of 2 assignments used, quality = 0.78: QD1 LEU 68 + QD PHE 47 OK 78 78 100 100 1.9-3.4 3.1/301=55, 2.1/2530=51...(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 4 assignments used, quality = 0.00: QG ARG 66 - QD PHE 47 far 0 93 0 - 6.1-7.2 QB ALA 63 - QD PHE 47 far 0 63 0 - 7.8-8.5 QG ARG 74 - QD PHE 47 far 0 98 0 - 8.2-11.3 Violated in 20 structures by 2.13 A. Peak 308 from c13ar.peaks (3.06, 7.37, 131.27 ppm; 4.44 A): 1 out of 4 assignments used, quality = 0.83: HB3 PHE 47 + QE PHE 47 OK 83 83 100 100 4.4-4.4 4.4=100 HB3 PHE 92 - QE PHE 47 far 10 100 10 - 5.1-8.0 HD3 ARG 66 - QE PHE 47 far 0 89 0 - 6.3-8.9 HB2 CYS 49 - QE PHE 47 far 0 68 0 - 8.1-9.2 Violated in 1 structures by 0.00 A. Peak 309 from c13ar.peaks (3.29, 7.37, 131.27 ppm; 4.40 A): 1 out of 2 assignments used, quality = 0.93: HB2 PHE 47 + QE PHE 47 OK 93 93 100 100 4.4-4.5 4.4=98, ~101=45...(6) HB2 PHE 50 - QE PHE 47 poor 19 63 30 - 4.8-5.9 Violated in 13 structures by 0.02 A. Peak 310 from c13ar.peaks (2.81, 7.37, 131.27 ppm; 4.49 A): 0 out of 1 assignment used, quality = 0.00: QB TYR 52 - QE PHE 47 far 0 65 0 - 7.4-8.7 Violated in 20 structures by 3.56 A. Peak 311 from c13ar.peaks (2.52, 7.37, 131.27 ppm; 3.93 A): 1 out of 2 assignments used, quality = 0.91: HB3 CYS 69 + QE PHE 47 OK 91 93 100 97 2.8-4.3 1.8/312=51, 986/91=46...(10) HG2 PRO 112 - QE PHE 47 far 0 93 0 - 5.4-7.6 Violated in 2 structures by 0.03 A. Peak 312 from c13ar.peaks (2.60, 7.37, 131.27 ppm; 4.04 A): 2 out of 4 assignments used, quality = 0.98: HB2 CYS 69 + QE PHE 47 OK 97 100 98 99 2.2-4.7 1.8/311=78, 2547/2.2=50...(12) HB3 PHE 50 + QE PHE 47 OK 27 92 45 66 4.1-5.5 2011/319=44...(3) HD3 ARG 44 - QE PHE 47 poor 14 98 28 53 1.9-7.8 ~1837=32, 1149/1843=13...(7) HG2 MET 83 - QE PHE 47 far 0 100 0 - 9.0-11.7 Violated in 1 structures by 0.01 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: HB3 PRO 112 - QE PHE 47 far 0 100 0 - 5.0-6.8 QB ALA 61 - QE PHE 47 far 0 87 0 - 6.4-8.0 QB ARG 46 - QE PHE 47 far 0 95 0 - 6.6-7.5 HB2 LEU 93 - QE PHE 47 far 0 85 0 - 8.8-11.0 HB2 ARG 74 - QE PHE 47 far 0 97 0 - 9.6-12.4 Violated in 20 structures by 1.82 A. Peak 314 from c13ar.peaks (1.69, 7.37, 131.27 ppm; 3.84 A): 2 out of 4 assignments used, quality = 1.00: QB GLN 91 + QE PHE 47 OK 96 100 100 96 1.7-3.6 3.1/98=44, 288/2.2=37...(9) HB3 LEU 87 + QE PHE 47 OK 90 100 98 92 1.8-4.7 ~296=32, 288/2.2=28...(10) HB3 MET 83 - QE PHE 47 far 0 78 0 - 6.7-10.0 Violated in 0 structures by 0.00 A. Peak 315 from c13ar.peaks (1.34, 7.37, 131.27 ppm; 3.97 A): 1 out of 5 assignments used, quality = 0.97: HB3 LEU 65 + QE PHE 47 OK 97 97 100 100 1.7-3.8 302/2.2=63, 3.1/319=63...(21) ?HB3 LEU 73 - QE PHE 47 far 2 84 3 - 4.5-7.6 HB3 LEU 62 - QE PHE 47 far 0 71 0 - 6.8-8.2 HB3 LEU 86 - QE PHE 47 far 0 100 0 - 6.8-8.9 HB3 LEU 89 - QE PHE 47 far 0 99 0 - 7.1-8.5 Violated in 0 structures by 0.00 A. Peak 316 from c13ar.peaks (1.10, 7.37, 131.27 ppm; 3.88 A): 1 out of 2 assignments used, quality = 0.97: QG2 VAL 88 + QE PHE 47 OK 97 97 100 100 2.1-3.4 8237/2.2=74, 3.2/95=54...(20) ?HB3 LEU 73 - QE PHE 47 far 2 99 3 - 4.5-7.6 Violated in 0 structures by 0.00 A. Peak 317 from c13ar.peaks (0.95, 7.37, 131.27 ppm; 3.76 A): 1 out of 4 assignments used, quality = 0.78: HG LEU 65 + QE PHE 47 OK 78 78 100 100 1.8-4.0 2.1/319=71, 2.1/2397=62...(16) ?HB3 LEU 73 - QE PHE 47 far 2 100 3 - 4.5-7.6 QD2 LEU 68 - QE PHE 47 far 2 95 3 - 4.6-6.6 QD1 LEU 93 - QE PHE 47 far 0 81 0 - 7.8-9.4 Violated in 5 structures by 0.03 A. Peak 318 from c13ar.peaks (0.76, 7.37, 131.27 ppm; 3.85 A): 2 out of 6 assignments used, quality = 0.99: QD1 LEU 65 + QE PHE 47 OK 98 98 100 100 3.2-4.1 2397=85, 2.1/319=75...(21) QD1 LEU 87 + QE PHE 47 OK 68 76 93 97 1.8-4.5 292/2.2=42, ~296=42...(19) ?HB3 LEU 73 - QE PHE 47 far 2 96 3 - 4.5-7.6 QD1 LEU 84 - QE PHE 47 far 0 76 0 - 5.1-6.4 HG LEU 73 - QE PHE 47 far 0 60 0 - 5.1-8.3 QD2 LEU 89 - QE PHE 47 far 0 71 0 - 6.6-8.2 Violated in 0 structures by 0.00 A. Peak 319 from c13ar.peaks (0.60, 7.37, 131.27 ppm; 3.64 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 65 + QE PHE 47 OK 100 100 100 100 1.8-3.3 2405=91, 2404/2.2=66...(23) HG2 ARG 44 - QE PHE 47 far 12 100 13 - 2.7-8.0 ?HB3 LEU 73 - QE PHE 47 far 2 83 3 - 4.5-7.6 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 2 assignments used, quality = 0.96: H HIS 51 + HD2 HIS 51 OK 96 100 100 97 2.2-3.7 784/4.0=62, 782/4.0=60...(5) H THR 56 - HD2 HIS 51 far 0 100 0 - 7.9-12.5 Violated in 0 structures by 0.00 A. Peak 321 from c13ar.peaks (8.95, 7.18, 129.20 ppm; 4.52 A): 1 out of 2 assignments used, quality = 0.99: H VAL 88 + HZ PHE 47 OK 99 99 100 100 2.7-3.8 3.0/88=84, 4.0/294=62...(13) H GLU 113 - HZ PHE 47 far 0 73 0 - 9.6-11.9 Violated in 0 structures by 0.00 A. Peak 322 from c13ar.peaks (8.39, 7.24, 132.05 ppm; 4.71 A): 1 out of 1 assignment used, quality = 0.87: H ARG 48 + QD PHE 47 OK 87 87 100 100 2.3-3.8 4.4=100 Violated in 0 structures by 0.00 A. Peak 323 from c13ar.peaks (7.10, 7.40, 125.83 ppm; 3.01 A): 1 out of 2 assignments used, quality = 1.00: HZ3 TRP 72 + HH2 TRP 72 OK 100 100 100 100 2.4-2.4 2.4=100 HE3 TRP 72 - HH2 TRP 72 far 0 97 0 - 4.3-4.3 Violated in 0 structures by 0.00 A. Peak 324 from c13ar.peaks (7.40, 7.10, 120.66 ppm; 3.22 A): 1 out of 2 assignments used, quality = 1.00: HH2 TRP 72 + HZ3 TRP 72 OK 100 100 100 100 2.4-2.4 2.4=100 H GLU 67 - HZ3 TRP 72 far 0 96 0 - 8.5-13.7 Violated in 0 structures by 0.00 A. Peak 325 from c13ar.peaks (7.39, 7.11, 120.14 ppm; 3.50 A): 1 out of 4 assignments used, quality = 0.89: HH2 TRP 72 + HE3 TRP 72 OK 89 97 100 92 4.3-4.3 4.3=55, 204/8228=32...(10) QE PHE 47 - HE3 TRP 72 poor 11 87 45 27 3.5-8.3 3090/8228=9, 2538/123=8...(7) HZ2 TRP 72 - HE3 TRP 72 far 0 78 0 - 5.0-5.0 H GLU 67 - HE3 TRP 72 far 0 100 0 - 7.9-13.1 Violated in 20 structures by 0.77 A. Peak 8116 from fc12no.peaks (2.19, 0.88, 12.75 ppm; 3.82 A): 0 out of 2 assignments used, quality = 0.00: HG2 PRO 98 - QD1 ILE 100 far 0 100 0 - 5.4-7.0 HG3 PRO 58 - QD1 ILE 100 far 0 100 0 - 5.8-8.3 Violated in 20 structures by 1.93 A. Peak 8117 from fc12no.peaks (2.28, 0.88, 12.75 ppm; 3.82 A): 3 out of 6 assignments used, quality = 1.00: HG2 PRO 97 + QD1 ILE 100 OK 99 99 100 100 1.8-2.3 2.3/2728=76, 3386/2.1=64...(23) HB VAL 119 + QD1 ILE 100 OK 77 99 83 95 1.9-5.6 231/3485=52, 3.0/2730=47...(8) QG GLU 54 + QD1 ILE 100 OK 52 94 83 67 2.7-5.8 2190/3485=41, 3876=29...(4) QG GLU 125 - QD1 ILE 100 far 0 65 0 - 4.9-9.8 HG2 PRO 58 - QD1 ILE 100 far 0 90 0 - 5.0-7.3 QB GLN 107 - QD1 ILE 100 far 0 78 0 - 8.3-10.2 Violated in 0 structures by 0.00 A. Peak 8118 from fc12no.peaks (2.14, 3.93, 55.56 ppm; 3.73 A): 2 out of 9 assignments used, quality = 0.88: HB2 LEU 118 + HA ALA 115 OK 73 87 88 96 3.4-4.8 3.1/3942=55, 3.0/3888=43...(11) QB GLU 114 + HA ALA 115 OK 55 72 80 96 3.7-4.7 3859/3.0=45, 1685/2.1=28...(14) HB2 LEU 118 - HA ALA 116 far 0 90 0 - 5.2-7.4 QB GLN 59 - HA ALA 116 far 0 65 0 - 6.0-7.0 QB GLU 114 - HA ALA 116 far 0 75 0 - 6.7-7.3 QB GLU 85 - HA ALA 115 far 0 90 0 - 7.8-10.4 HB2 GLU 60 - HA ALA 116 far 0 96 0 - 8.9-10.3 QG GLU 90 - HA ALA 115 far 0 98 0 - 9.1-12.1 QB GLN 59 - HA ALA 115 far 0 62 0 - 9.7-11.0 Violated in 4 structures by 0.04 A. Peak 8119 from fc12no.peaks (2.35, 3.93, 55.56 ppm; 3.77 A): 0 out of 5 assignments used, quality = 0.00: HG2 GLN 101 - HA ALA 115 far 0 65 0 - 8.3-10.8 HG3 GLU 60 - HA ALA 116 far 0 99 0 - 8.5-11.2 HB VAL 88 - HA ALA 116 far 0 70 0 - 8.6-11.4 HG2 GLN 101 - HA ALA 116 far 0 67 0 - 9.4-10.9 HB VAL 88 - HA ALA 115 far 0 67 0 - 9.5-11.5 Violated in 20 structures by 4.11 A. Peak 8120 from fc12no.peaks (8.49, 3.93, 55.56 ppm; 4.10 A): 3 out of 8 assignments used, quality = 0.99: H ALA 116 + HA ALA 116 OK 86 86 100 100 2.8-2.9 3.0=100 H ALA 116 + HA ALA 115 OK 83 83 100 100 3.4-3.5 3.6=100 H GLN 59 + HA ALA 116 OK 54 100 55 99 4.5-5.4 840/2.1=69, 4.0/8252=50...(12) H LEU 89 - HA ALA 115 far 0 79 0 - 8.6-9.8 H GLN 101 - HA ALA 116 far 0 98 0 - 8.9-10.3 H GLN 101 - HA ALA 115 far 0 95 0 - 9.0-10.5 H GLN 59 - HA ALA 115 far 0 98 0 - 9.2-10.1 H LEU 89 - HA ALA 116 far 0 82 0 - 9.6-10.9 Violated in 0 structures by 0.00 A. Peak 8121 from fc12no.peaks (7.84, 3.93, 55.56 ppm; 4.29 A): 3 out of 4 assignments used, quality = 1.00: H LEU 118 + HA ALA 116 OK 97 99 100 98 3.9-4.7 574/3.6=82, 531/584=45...(7) H LEU 118 + HA ALA 115 OK 96 97 100 99 3.2-3.6 3921/3942=61, 586=54...(9) H GLU 114 + HA ALA 115 OK 88 94 95 98 5.0-5.1 534/3.0=85, 1689/2.1=35...(8) H GLU 114 - HA ALA 116 far 0 97 0 - 6.4-6.7 Violated in 0 structures by 0.00 A. Peak 8122 from fc12no.peaks (0.78, 1.77, 15.66 ppm; 2.70 A): 2 out of 4 assignments used, quality = 0.59: HG LEU 73 + QE MET 83 OK 46 95 53 92 1.8-4.3 2.1/1635=43, 2.1/1782=42...(12) ?HB3 LEU 73 + QE MET 83 OK 24 97 43 59 2.0-4.6 8277/1635=23...(9) QD1 LEU 65 - QE MET 83 far 0 71 0 - 8.7-11.0 QD2 LEU 93 - QE MET 83 far 0 85 0 - 9.3-14.7 Violated in 10 structures by 0.17 A. Peak 8123 from fc12no.peaks (1.17, 1.77, 15.66 ppm; 3.56 A): 0 out of 2 assignments used, quality = 0.00: HG3 LYS 80 - QE MET 83 far 12 100 13 - 3.0-8.8 Violated in 9 structures by 0.27 A. Peak 8124 from fc12no.peaks (2.21, 1.77, 15.66 ppm; 3.47 A): 1 out of 5 assignments used, quality = 0.97: HB2 MET 83 + QE MET 83 OK 97 98 100 99 1.6-2.7 2977=64, 3.0/1640=52...(11) HB VAL 77 - QE MET 83 far 2 83 3 - 4.3-8.3 HG3 GLU 81 - QE MET 83 far 0 98 0 - 5.6-9.0 HG3 GLU 113 - QE MET 83 far 0 95 0 - 9.1-14.0 HG3 GLU 41 - QE MET 83 far 0 89 0 - 10.0-14.5 Violated in 0 structures by 0.00 A. Peak 8125 from fc12no.peaks (2.62, 1.77, 15.66 ppm; 4.11 A): 1 out of 3 assignments used, quality = 0.78: HG2 MET 83 + QE MET 83 OK 78 78 100 100 2.6-3.4 3.3=100 HB2 CYS 69 - QE MET 83 far 0 90 0 - 5.0-7.8 HD3 ARG 44 - QE MET 83 far 0 98 0 - 5.3-9.3 Violated in 0 structures by 0.00 A. Peak 8126 from fc12no.peaks (3.01, 1.77, 15.66 ppm; 3.70 A): 0 out of 3 assignments used, quality = 0.00: HE3 LYS 80 - QE MET 83 far 0 63 0 - 5.3-9.7 HD3 ARG 66 - QE MET 83 far 0 68 0 - 7.6-12.6 HB3 PHE 47 - QE MET 83 far 0 76 0 - 8.2-11.4 Violated in 20 structures by 2.99 A. Peak 8127 from fc12no.peaks (3.79, 1.77, 15.66 ppm; 3.07 A): 1 out of 4 assignments used, quality = 0.51: HA LYS 80 + QE MET 83 OK 51 100 68 75 1.8-6.0 2861/1636=23...(10) HA LEU 84 - QE MET 83 poor 19 71 28 - 3.3-5.1 HA ARG 66 - QE MET 83 far 0 96 0 - 6.4-8.4 HD3 PRO 112 - QE MET 83 far 0 87 0 - 7.4-9.9 Violated in 14 structures by 0.88 A. Peak 8128 from fc12no.peaks (7.97, 1.77, 15.66 ppm; 4.10 A): 1 out of 3 assignments used, quality = 0.41: H LEU 73 + QE MET 83 OK 41 81 53 97 3.9-6.1 4.0/8123=54, 106/1782=49...(8) H ARG 70 - QE MET 83 far 0 98 0 - 5.2-7.8 H GLU 41 - QE MET 83 far 0 99 0 - 9.2-12.1 Violated in 19 structures by 0.87 A. Peak 8129 from fc12no.peaks (8.21, 1.77, 15.66 ppm; 4.21 A): 0 out of 0 assignments used, quality = 0.00: Peak 8130 from fc12no.peaks (3.66, 1.77, 15.66 ppm; 3.75 A): 1 out of 1 assignment used, quality = 0.99: HA MET 83 + QE MET 83 OK 99 100 100 100 1.7-4.2 3.0/8124=62, 2976=57...(12) Violated in 13 structures by 0.21 A. Peak 8131 from fc12no.peaks (7.31, 4.22, 59.32 ppm; 4.16 A): 0 out of 2 assignments used, quality = 0.00: QE PHE 50 - HA GLU 60 far 0 76 0 - 6.3-7.1 QE PHE 50 - HA GLU 67 far 0 65 0 - 8.9-9.7 Violated in 20 structures by 2.42 A. Peak 8132 from fc12no.peaks (8.42, 4.22, 59.32 ppm; 4.03 A): 0 out of 2 assignments used, quality = 0.00: H GLU 53 - HA GLU 60 far 0 60 0 - 8.2-8.9 H ALA 55 - HA GLU 60 far 0 85 0 - 9.8-10.9 Violated in 20 structures by 4.11 A. Peak 8133 from fc12no.peaks (6.91, 1.25, 18.25 ppm; 3.80 A): 3 out of 5 assignments used, quality = 1.00: HE22 GLN 59 + QB ALA 116 OK 99 99 100 100 1.6-2.0 856=97, 1.7/850=76...(16) HZ PHE 92 + QB ALA 116 OK 93 93 100 100 3.2-4.3 176=84, 117/2.1=71...(13) QD PHE 92 + QB ALA 116 OK 40 96 43 99 3.8-5.1 2.2/162=60, 147/1618=49...(13) HE22 GLN 107 - QB ALA 116 far 0 99 0 - 7.8-9.8 H LEU 96 - QB ALA 116 far 0 60 0 - 9.0-9.8 Violated in 0 structures by 0.00 A. Peak 8134 from fc12no.peaks (7.68, 1.25, 18.25 ppm; 3.96 A): 0 out of 0 assignments used, quality = 0.00: Peak 8135 from fc12no.peaks (8.49, 1.25, 18.25 ppm; 3.56 A): 2 out of 4 assignments used, quality = 1.00: H GLN 59 + QB ALA 116 OK 100 100 100 100 3.0-3.9 837/8137=63, 840=61...(15) H ALA 116 + QB ALA 116 OK 81 81 100 100 2.0-2.1 2.9=100 H LEU 89 - QB ALA 116 far 0 76 0 - 7.6-9.2 H GLN 101 - QB ALA 116 far 0 96 0 - 9.5-10.6 Violated in 0 structures by 0.00 A. Peak 8137 from fc12no.peaks (2.12, 1.25, 18.25 ppm; 3.12 A): 1 out of 12 assignments used, quality = 0.46: QB GLN 59 + QB ALA 116 OK 46 98 50 93 3.7-4.8 2.5/1622=47, 837/840=33...(9) HB2 PRO 112 - QB ALA 116 far 8 81 10 - 3.9-4.6 QB GLU 114 - QB ALA 116 far 0 100 0 - 5.3-5.7 HB2 LEU 118 - QB ALA 116 far 0 100 0 - 6.1-7.5 HG2 PRO 109 - QB ALA 116 far 0 95 0 - 6.5-8.1 HB2 GLU 60 - QB ALA 116 far 0 99 0 - 6.6-8.0 QB GLU 85 - QB ALA 116 far 0 100 0 - 7.2-9.9 QB GLU 67 - QB ALA 116 far 0 100 0 - 8.9-10.2 HB3 GLN 64 - QB ALA 116 far 0 78 0 - 9.0-11.0 QB GLN 105 - QB ALA 116 far 0 73 0 - 9.1-11.4 QG GLU 90 - QB ALA 116 far 0 81 0 - 9.7-11.9 HG3 PRO 97 - QB ALA 116 far 0 85 0 - 9.9-10.9 Violated in 20 structures by 0.96 A. Peak 8138 from fc12no.peaks (2.36, 1.25, 18.25 ppm; 3.30 A): 0 out of 2 assignments used, quality = 0.00: HG3 GLU 60 - QB ALA 116 far 0 99 0 - 6.6-9.0 HG2 GLN 101 - QB ALA 116 far 0 93 0 - 9.6-10.9 Violated in 20 structures by 4.74 A. Peak 8139 from fc12no.peaks (1.34, 1.25, 18.25 ppm; 3.64 A): 1 out of 3 assignments used, quality = 0.74: HB3 LEU 62 + QB ALA 116 OK 74 76 100 97 3.0-4.4 3.1/1619=63, 3.1/1618=57...(12) HB3 LEU 89 - QB ALA 116 far 0 100 0 - 6.3-9.3 HB3 LEU 65 - QB ALA 116 far 0 96 0 - 6.5-8.7 Violated in 19 structures by 0.44 A. Peak 8140 from fc12no.peaks (0.53, 1.25, 18.25 ppm; 2.99 A): 0 out of 1 assignment used, quality = 0.00: QD1 LEU 96 - QB ALA 116 far 0 93 0 - 5.5-6.3 Violated in 20 structures by 2.94 A. Peak 8141 from fc12no.peaks (0.34, 1.25, 18.25 ppm; 3.37 A): 0 out of 0 assignments used, quality = 0.00: Peak 8142 from fc12no.peaks (1.96, 1.89, 19.36 ppm; 4.12 A): 0 out of 7 assignments used, quality = 0.00: HB2 LEU 65 - QB ALA 61 far 7 89 8 - 3.6-6.9 HB2 GLU 53 - QB ALA 61 far 0 97 0 - 5.3-6.3 QB ARG 123 - QB ALA 61 far 0 97 0 - 7.5-9.2 HB VAL 104 - QB ALA 61 far 0 100 0 - 8.8-10.1 HB3 GLN 101 - QB ALA 61 far 0 95 0 - 9.0-11.0 HG LEU 118 - QB ALA 61 far 0 60 0 - 9.1-10.3 HG LEU 122 - QB ALA 61 far 0 60 0 - 9.8-12.4 Violated in 20 structures by 1.04 A. Peak 8143 from fc12no.peaks (1.15, 1.89, 19.36 ppm; 4.35 A): 0 out of 1 assignment used, quality = 0.00: HG13 ILE 100 - QB ALA 61 far 0 85 0 - 6.7-8.9 Violated in 20 structures by 3.49 A. Peak 8144 from fc12no.peaks (0.98, 1.89, 19.36 ppm; 4.23 A): 2 out of 4 assignments used, quality = 0.89: QG2 VAL 119 + QB ALA 61 OK 81 100 83 98 4.5-5.2 238/233=70, 250/244=67...(7) HG LEU 65 + QB ALA 61 OK 42 99 43 99 3.6-6.2 2.1/1598=81, 2.1/1597=63...(7) QD2 LEU 68 - QB ALA 61 far 0 90 0 - 6.3-8.6 QD2 LEU 87 - QB ALA 61 far 0 90 0 - 8.3-11.8 Violated in 15 structures by 0.29 A. Peak 8147 from fc12no.peaks (8.09, 1.89, 19.36 ppm; 3.95 A): 0 out of 0 assignments used, quality = 0.00: Peak 8148 from fc12no.peaks (7.81, 1.89, 19.36 ppm; 4.00 A): 1 out of 4 assignments used, quality = 0.83: H ALA 61 + QB ALA 61 OK 83 83 100 100 2.0-2.2 2.9=100 H LEU 118 - QB ALA 61 far 0 73 0 - 9.0-10.0 H GLU 114 - QB ALA 61 far 0 83 0 - 9.2-10.5 H ARG 123 - QB ALA 61 far 0 100 0 - 9.3-10.8 Violated in 0 structures by 0.00 A. Peak 8150 from fc12no.peaks (4.31, 1.43, 19.52 ppm; 3.89 A): 1 out of 5 assignments used, quality = 0.73: HB THR 56 + QB ALA 55 OK 73 83 95 93 3.8-5.1 3.0/2106=51, 4.1/1707=49...(6) HA ALA 61 - QB ALA 55 far 0 99 0 - 7.3-8.8 HA ARG 123 - QB ALA 55 far 0 90 0 - 7.8-10.8 HA ARG 108 - QB ALA 355 far 0 100 0 - 9.5-41.7 HA3 GLY 110 - QB ALA 355 far 0 57 0 - 9.7-45.4 Violated in 2 structures by 0.06 A. Peak 8151 from fc12no.peaks (7.60, 1.43, 19.52 ppm; 4.55 A): 1 out of 1 assignment used, quality = 0.90: H GLY 57 + QB ALA 55 OK 90 90 100 100 4.2-4.5 826=90, 2124/2.1=68...(8) Violated in 0 structures by 0.00 A. Peak 8152 from fc12no.peaks (1.46, 1.43, 19.52 ppm; diagonal): 1 out of 1 assignment used, quality = 0.76: QB ALA 55 + QB ALA 55 OK 76 76 - 100 Peak 8153 from fc12no.peaks (1.34, 1.43, 19.52 ppm; 3.64 A): 0 out of 0 assignments used, quality = 0.00: Peak 8154 from fc12no.peaks (2.82, 3.79, 61.11 ppm; 5.23 A): 0 out of 2 assignments used, quality = 0.00: HB2 ASP 120 - HA GLU 113 far 0 86 0 - 7.6-8.8 QD ARG 48 - HA ARG 66 far 0 42 0 - 8.4-11.0 Violated in 20 structures by 2.63 A. Peak 8155 from fc12no.peaks (0.54, 3.79, 61.11 ppm; 3.82 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 96 - HA GLU 113 far 0 100 0 - 8.6-9.8 Violated in 20 structures by 3.20 A. Peak 8156 from fc12no.peaks (0.29, 3.79, 61.11 ppm; 4.15 A): 1 out of 4 assignments used, quality = 0.96: QD2 LEU 62 + HA GLU 113 OK 96 99 98 100 2.9-5.0 2.1/3837=77...(12) QD1 LEU 73 - HA ARG 66 poor 13 51 40 63 4.5-7.4 2997/2431=23...(5) QD2 LEU 62 - HA ARG 66 far 3 55 5 - 4.5-6.1 HB3 ARG 44 - HA ARG 66 far 0 56 0 - 8.3-12.0 Violated in 19 structures by 0.63 A. Peak 8158 from fc12no.peaks (8.60, 3.79, 61.11 ppm; 4.38 A): 1 out of 5 assignments used, quality = 0.44: H CYS 69 + HA ARG 66 OK 44 47 100 95 3.2-4.2 8235/3844=67...(6) H LEU 65 - HA ARG 66 far 0 33 0 - 5.4-5.6 H GLU 60 - HA GLU 113 far 0 70 0 - 8.1-9.7 HE ARG 44 - HA ARG 66 far 0 27 0 - 8.5-14.4 H LEU 65 - HA GLU 113 far 0 70 0 - 8.5-10.8 Violated in 0 structures by 0.00 A. Peak 8159 from fc12no.peaks (2.27, 0.88, 20.20 ppm; 3.95 A): 1 out of 3 assignments used, quality = 0.88: HG3 GLU 76 + QG2 VAL 77 OK 88 89 100 100 2.9-4.1 2.5/1731=72, ~2779=59...(9) HG2 PRO 40 - QG2 VAL 77 far 0 100 0 - 6.6-11.3 HG3 GLU 85 - QG2 VAL 77 far 0 99 0 - 8.8-13.8 Violated in 7 structures by 0.02 A. Peak 8160 from fc12no.peaks (7.78, 0.88, 20.20 ppm; 4.08 A): 1 out of 1 assignment used, quality = 1.00: H VAL 77 + QG2 VAL 77 OK 100 100 100 100 1.8-2.2 4.0=100 Violated in 0 structures by 0.00 A. Peak 8161 from fc12no.peaks (8.24, 1.61, 20.52 ppm; 3.79 A): 0 out of 0 assignments used, quality = 0.00: Peak 8163 from fc12no.peaks (7.60, 1.61, 20.52 ppm; 3.97 A): 1 out of 4 assignments used, quality = 0.93: H ALA 95 + QB ALA 95 OK 93 93 100 100 2.1-2.4 2.9=100 HE21 GLN 101 - QB ALA 95 poor 14 81 25 69 4.5-6.4 452/3.6=25, 1202/3311=21...(7) H GLY 57 - QB ALA 95 far 0 90 0 - 8.0-9.1 HE21 GLN 59 - QB ALA 95 far 0 87 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 8166 from fc12no.peaks (4.10, 1.61, 20.52 ppm; 3.94 A): 1 out of 5 assignments used, quality = 0.99: HA TYR 52 + QB ALA 95 OK 99 100 100 99 3.5-4.3 2.5/1713=69, 3.0/1727=64...(6) HD2 PRO 58 - QB ALA 95 far 0 97 0 - 8.2-9.2 HA GLN 64 - QB ALA 95 far 0 87 0 - 9.2-10.3 HA GLU 85 - QB ALA 95 far 0 60 0 - 9.5-11.2 HA ALA 63 - QB ALA 95 far 0 100 0 - 9.6-10.9 Violated in 8 structures by 0.04 A. Peak 8167 from fc12no.peaks (3.78, 1.61, 20.52 ppm; 4.37 A): 2 out of 6 assignments used, quality = 1.00: HA3 GLY 94 + QB ALA 95 OK 100 100 100 100 4.5-5.0 3.6/1111=78, 4.9=71...(11) HA2 GLY 94 + QB ALA 95 OK 65 65 100 100 4.1-4.4 3.6/1111=78, 4.9=71...(10) HA LEU 62 - QB ALA 95 far 0 100 0 - 5.6-6.9 HD3 PRO 112 - QB ALA 95 far 0 78 0 - 9.4-11.0 HA LEU 45 - QB ALA 95 far 0 81 0 - 9.4-11.0 HA ARG 66 - QB ALA 95 far 0 90 0 - 9.4-10.7 Violated in 0 structures by 0.00 A. Peak 8168 from fc12no.peaks (0.76, 1.61, 20.52 ppm; 4.01 A): 1 out of 3 assignments used, quality = 0.96: QD1 LEU 65 + QB ALA 95 OK 96 97 100 100 3.1-4.3 2.1/8295=74, 284/278=64...(12) QD2 LEU 89 - QB ALA 95 far 0 65 0 - 6.3-8.1 QD1 LEU 87 - QB ALA 95 far 0 71 0 - 7.6-10.1 Violated in 5 structures by 0.02 A. Peak 8169 from fc12no.peaks (0.59, 1.61, 20.52 ppm; 4.53 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 65 + QB ALA 95 OK 99 99 100 100 3.5-4.4 8295=100, 2.1/1712=88...(16) Violated in 0 structures by 0.00 A. Peak 8170 from fc12no.peaks (1.03, 1.61, 20.52 ppm; 4.44 A): 0 out of 1 assignment used, quality = 0.00: QD1 LEU 68 - QB ALA 95 far 0 92 0 - 6.2-7.3 Violated in 20 structures by 2.41 A. Peak 8171 from fc12no.peaks (1.95, 1.61, 20.52 ppm; 4.38 A): 0 out of 7 assignments used, quality = 0.00: HB2 LEU 65 - QB ALA 95 far 0 100 0 - 5.7-7.4 HB2 LEU 93 - QB ALA 95 far 0 85 0 - 6.0-6.7 HB2 GLU 53 - QB ALA 95 far 0 73 0 - 6.6-8.3 HB3 GLN 101 - QB ALA 95 far 0 100 0 - 6.9-8.1 HB VAL 104 - QB ALA 95 far 0 90 0 - 8.3-10.0 QB ARG 46 - QB ALA 95 far 0 71 0 - 8.4-10.2 QB ARG 123 - QB ALA 95 far 0 73 0 - 9.0-11.6 Violated in 20 structures by 1.05 A. Peak 8172 from fc12no.peaks (2.33, 1.61, 20.52 ppm; 4.50 A): 0 out of 5 assignments used, quality = 0.00: HB VAL 88 - QB ALA 95 far 0 100 0 - 7.5-10.0 QG GLU 99 - QB ALA 95 far 0 97 0 - 8.0-10.1 HB2 LEU 87 - QB ALA 95 far 0 100 0 - 8.2-11.1 HG3 GLU 60 - QB ALA 95 far 0 68 0 - 8.6-10.0 QB GLN 107 - QB ALA 395 far 0 60 0 - 9.5-22.1 Violated in 20 structures by 2.63 A. Peak 8173 from fc12no.peaks (2.72, 1.61, 20.52 ppm; 3.63 A): 0 out of 2 assignments used, quality = 0.00: HG2 GLN 64 - QB ALA 95 far 0 99 0 - 7.3-9.9 HA ARG 44 - QB ALA 95 far 0 94 0 - 10.0-11.3 Violated in 20 structures by 4.05 A. Peak 8174 from fc12no.peaks (2.87, 1.61, 20.52 ppm; 3.75 A): 1 out of 3 assignments used, quality = 0.91: HB3 HIS 51 + QB ALA 95 OK 91 99 98 95 3.4-4.2 3.0/1718=58, 2046=44...(6) QD ARG 48 - QB ALA 95 far 0 71 0 - 5.2-8.6 HB3 CYS 49 - QB ALA 95 far 0 89 0 - 6.3-8.0 Violated in 12 structures by 0.26 A. Peak 8177 from fc12no.peaks (0.94, -0.07, 21.49 ppm; 4.41 A): 1 out of 4 assignments used, quality = 0.84: HB3 LEU 96 + QD2 LEU 96 OK 84 84 100 100 1.9-3.2 3.1=100 QD1 LEU 93 - QD2 LEU 96 far 5 100 5 - 3.8-6.4 QD2 LEU 118 - QD2 LEU 96 far 2 73 3 - 3.9-7.6 QD1 LEU 118 - QD2 LEU 96 far 0 99 0 - 5.4-6.3 Violated in 0 structures by 0.00 A. Peak 8178 from fc12no.peaks (2.09, -0.07, 21.49 ppm; 4.33 A): 2 out of 9 assignments used, quality = 0.99: HG3 PRO 97 + QD2 LEU 96 OK 95 95 100 100 2.3-4.1 2.3/1751=83, 2.3/3327=77...(12) HB3 PRO 58 + QD2 LEU 96 OK 81 94 88 98 3.1-5.9 2140/1753=57, 170/183=55...(6) QB GLN 105 - QD2 LEU 96 far 0 99 0 - 5.5-7.8 HG3 PRO 98 - QD2 LEU 96 far 0 93 0 - 6.8-9.0 HG2 PRO 109 - QD2 LEU 96 far 0 86 0 - 6.8-9.0 HB2 GLU 125 - QD2 LEU 96 far 0 60 0 - 7.4-12.8 HB2 PRO 112 - QD2 LEU 96 far 0 97 0 - 7.5-9.4 QB GLN 59 - QD2 LEU 96 far 0 78 0 - 7.6-8.6 QB GLU 114 - QD2 LEU 96 far 0 68 0 - 8.4-9.9 Violated in 0 structures by 0.00 A. Peak 8179 from fc12no.peaks (2.77, -0.07, 21.49 ppm; 4.16 A): 1 out of 1 assignment used, quality = 0.91: QB TYR 52 + QD2 LEU 96 OK 91 93 98 100 2.8-3.7 2.1/252=88, 2060=68...(12) Violated in 1 structures by 0.05 A. Peak 8180 from fc12no.peaks (4.06, -0.07, 21.49 ppm; 4.14 A): 1 out of 3 assignments used, quality = 0.98: HA LEU 96 + QD2 LEU 96 OK 98 98 100 100 1.7-2.3 3.7=100 HA GLU 90 - QD2 LEU 96 far 0 82 0 - 8.5-9.6 HA GLU 114 - QD2 LEU 96 far 0 57 0 - 9.2-10.6 Violated in 0 structures by 0.00 A. Peak 8181 from fc12no.peaks (3.81, -0.07, 21.49 ppm; 4.48 A): 2 out of 9 assignments used, quality = 0.98: HD2 PRO 97 + QD2 LEU 96 OK 96 96 100 100 1.8-3.0 3413=95, 1.8/3327=88...(19) HA GLU 54 + QD2 LEU 96 OK 41 73 73 77 4.3-5.9 49/240=54, 2184/252=42 HD3 PRO 98 - QD2 LEU 96 far 2 62 3 - 5.1-7.1 HA VAL 104 - QD2 LEU 96 far 0 97 0 - 5.8-7.3 HD3 PRO 58 - QD2 LEU 96 far 0 98 0 - 5.9-6.9 HA LEU 62 - QD2 LEU 96 far 0 68 0 - 6.5-8.1 HA3 GLY 94 - QD2 LEU 96 far 0 84 0 - 6.5-7.5 HA GLU 113 - QD2 LEU 96 far 0 98 0 - 8.4-9.8 HD3 PRO 112 - QD2 LEU 96 far 0 100 0 - 9.2-11.1 Violated in 0 structures by 0.00 A. Peak 8184 from fc12no.peaks (1.82, -0.63, 21.81 ppm; 4.44 A): 3 out of 7 assignments used, quality = 0.99: HG LEU 87 + QD2 LEU 73 OK 90 90 100 100 1.7-4.0 2.1/3134=87, 3132=83...(26) HG LEU 86 + QD2 LEU 73 OK 81 85 95 100 3.3-5.4 2.1/3068=91, 3066=84...(12) HG LEU 84 + QD2 LEU 73 OK 61 97 63 100 1.8-6.2 2.1/3067=86, 2993/2.1=85...(14) HB3 ARG 74 - QD2 LEU 73 far 0 68 0 - 5.9-7.4 HB3 GLU 41 - QD2 LEU 73 far 0 63 0 - 7.6-11.3 HG3 PRO 112 - QD2 LEU 73 far 0 97 0 - 8.1-10.9 HG2 GLN 91 - QD2 LEU 73 far 0 85 0 - 8.2-10.8 Violated in 0 structures by 0.00 A. Peak 8185 from fc12no.peaks (3.25, -0.63, 21.81 ppm; 4.53 A): 1 out of 5 assignments used, quality = 0.80: HA LEU 73 + QD2 LEU 73 OK 80 80 100 100 1.8-4.1 4.1=100 HB2 PHE 47 - QD2 LEU 73 far 0 80 0 - 5.9-10.1 HD2 ARG 70 - QD2 LEU 73 far 0 63 0 - 6.2-8.9 QD ARG 46 - QD2 LEU 73 far 0 97 0 - 9.4-12.0 HB2 PHE 50 - QD2 LEU 73 far 0 96 0 - 9.4-12.2 Violated in 0 structures by 0.00 A. Peak 8186 from fc12no.peaks (0.74, -0.63, 21.81 ppm; 3.73 A): 3 out of 6 assignments used, quality = 1.00: QD1 LEU 87 + QD2 LEU 73 OK 95 95 100 100 1.6-3.8 3133=89, 3115/2.1=86...(32) QD1 LEU 84 + QD2 LEU 73 OK 95 95 100 100 1.7-3.7 3067=92, 8312/2.1=84...(23) ?HB3 LEU 73 + QD2 LEU 73 OK 70 91 100 77 1.9-3.2 1918/2.1=24, 1901/3.1=22...(11) QD2 LEU 45 - QD2 LEU 73 far 0 83 0 - 6.9-10.5 QD1 LEU 65 - QD2 LEU 73 far 0 95 0 - 7.7-9.7 QD2 LEU 89 - QD2 LEU 73 far 0 94 0 - 8.0-10.0 Violated in 0 structures by 0.00 A. Peak 8187 from fc12no.peaks (0.90, -0.63, 21.81 ppm; 3.91 A): 2 out of 5 assignments used, quality = 0.99: QD2 LEU 86 + QD2 LEU 73 OK 91 95 95 100 1.7-4.9 2.1/3068=84...(13) ?HB3 LEU 73 + QD2 LEU 73 OK 89 97 100 92 1.9-3.2 224/227=60, 259/262=49...(4) QG2 VAL 77 - QD2 LEU 73 far 12 92 13 - 3.7-6.8 QG1 VAL 77 - QD2 LEU 73 far 0 96 0 - 5.6-8.8 QG1 VAL 88 - QD2 LEU 73 far 0 93 0 - 5.7-7.4 Violated in 0 structures by 0.00 A. Peak 8188 from fc12no.peaks (2.28, 0.98, 21.81 ppm; 3.22 A): 2 out of 8 assignments used, quality = 0.99: HB VAL 119 + QG2 VAL 119 OK 97 97 100 100 2.1-2.1 2.1=100 HG2 PRO 58 + QG2 VAL 119 OK 82 83 100 99 1.7-2.2 2.3/1758=47, 2.3/1760=43...(19) QG GLU 54 - QG2 VAL 119 far 0 89 0 - 4.3-7.0 HG2 PRO 97 - QG2 VAL 119 far 0 100 0 - 4.9-7.5 HG3 GLU 114 - QG2 VAL 119 far 0 97 0 - 6.8-11.1 QB GLN 107 - QG2 VAL 119 far 0 87 0 - 7.0-9.1 QG GLU 125 - QG2 VAL 119 far 0 76 0 - 7.3-10.5 HB2 LEU 89 - QG2 VAL 119 far 0 92 0 - 8.6-11.8 Violated in 0 structures by 0.00 A. Peak 8189 from fc12no.peaks (6.53, 0.98, 21.81 ppm; 3.63 A): 1 out of 1 assignment used, quality = 0.98: QE TYR 52 + QG2 VAL 119 OK 98 98 100 100 1.8-3.7 238=96, 231/2.1=76...(17) Violated in 1 structures by 0.00 A. Peak 8190 from fc12no.peaks (6.77, 0.98, 21.81 ppm; 4.46 A): 0 out of 0 assignments used, quality = 0.00: Peak 8191 from fc12no.peaks (7.85, 0.98, 21.81 ppm; 4.48 A): 1 out of 2 assignments used, quality = 0.73: H LEU 118 + QG2 VAL 119 OK 73 92 83 96 3.6-5.6 8239/2.1=81, 531/3979=73 H GLU 114 - QG2 VAL 119 far 0 85 0 - 6.9-9.5 Violated in 11 structures by 0.25 A. Peak 8192 from fc12no.peaks (8.39, 0.98, 21.81 ppm; 4.60 A): 1 out of 2 assignments used, quality = 1.00: H ASP 120 + QG2 VAL 119 OK 100 100 100 100 1.8-2.9 4.1=100 H ALA 55 - QG2 VAL 119 far 0 98 0 - 6.8-9.3 Violated in 0 structures by 0.00 A. Peak 8193 from fc12no.peaks (0.52, 0.91, 21.81 ppm; 3.30 A): 0 out of 3 assignments used, quality = 0.00: QD1 LEU 96 - QG1 VAL 88 far 0 87 0 - 6.4-7.7 Violated in 20 structures by 3.20 A. Peak 8194 from fc12no.peaks (4.43, 0.91, 21.81 ppm; 3.80 A): 1 out of 7 assignments used, quality = 0.99: HA VAL 77 + QG1 VAL 77 OK 99 99 100 100 2.0-2.2 3.2=100 HA PHE 47 - QG1 VAL 88 far 0 100 0 - 7.1-9.4 HA SER 79 - QG1 VAL 77 far 0 94 0 - 7.5-8.4 HB2 SER 79 - QG1 VAL 77 far 0 94 0 - 7.7-10.0 HA PRO 109 - QG1 VAL 88 far 0 57 0 - 7.7-9.8 HA SER 79 - QG1 VAL 88 far 0 95 0 - 8.8-11.9 HB2 SER 79 - QG1 VAL 88 far 0 95 0 - 9.1-12.4 Violated in 0 structures by 0.00 A. Peak 8195 from fc12no.peaks (8.59, 0.91, 21.81 ppm; 3.74 A): 0 out of 3 assignments used, quality = 0.00: H CYS 69 - QG1 VAL 88 far 0 99 0 - 5.5-6.8 H GLU 60 - QG1 VAL 88 far 0 90 0 - 8.2-10.0 H GLN 105 - QG1 VAL 88 far 0 89 0 - 9.4-11.7 Violated in 20 structures by 2.32 A. Peak 8196 from fc12no.peaks (0.28, 0.90, 21.81 ppm; 3.01 A): 1 out of 6 assignments used, quality = 0.99: QD2 LEU 62 + QG1 VAL 88 OK 99 100 100 100 1.7-3.0 2262=84, 2.1/2270=43...(24) QD1 LEU 73 - QG1 VAL 88 far 0 100 0 - 4.9-7.3 QD1 LEU 73 - QG1 VAL 77 far 0 100 0 - 6.4-9.1 HB3 ARG 44 - QG1 VAL 88 far 0 94 0 - 8.5-11.9 Violated in 1 structures by 0.00 A. Peak 8197 from fc12no.peaks (1.31, 0.90, 21.81 ppm; 3.65 A): 2 out of 6 assignments used, quality = 0.86: HB3 LEU 62 + QG1 VAL 88 OK 77 99 83 94 3.1-4.6 3.1/8196=64, 3.1/2270=51...(8) HB3 LEU 89 + QG1 VAL 88 OK 42 67 85 73 2.8-4.6 4.0/3166=40, 4.3/8205=35...(7) HG3 GLN 91 - QG1 VAL 88 far 3 62 5 - 4.5-7.1 QG2 THR 56 - QG1 VAL 88 far 0 73 0 - 7.7-9.4 Violated in 8 structures by 0.06 A. Peak 8198 from fc12no.peaks (1.57, 0.90, 21.81 ppm; 3.71 A): 1 out of 7 assignments used, quality = 0.53: QG ARG 66 + QG1 VAL 88 OK 53 84 63 100 2.6-5.2 2.1/3147=81, 8230/2.1=68...(20) QG ARG 74 - QG1 VAL 77 far 9 93 10 - 4.0-8.0 QB ALA 63 - QG1 VAL 88 far 0 75 0 - 5.5-7.2 HB2 LEU 96 - QG1 VAL 88 far 0 62 0 - 8.0-10.7 QG ARG 74 - QG1 VAL 88 far 0 93 0 - 9.7-11.7 Violated in 19 structures by 0.78 A. Peak 8199 from fc12no.peaks (1.88, 0.90, 21.81 ppm; 3.35 A): 1 out of 6 assignments used, quality = 0.91: QB ARG 66 + QG1 VAL 88 OK 91 91 100 100 2.2-3.8 2426=60, 2.1/8198=57...(23) HB2 LYS 80 - QG1 VAL 88 far 0 100 0 - 4.8-8.9 QB ALA 61 - QG1 VAL 88 far 0 88 0 - 5.4-7.0 HB3 PRO 109 - QG1 VAL 88 far 0 97 0 - 5.5-7.6 HG LEU 96 - QG1 VAL 88 far 0 100 0 - 7.4-10.6 HB2 LYS 80 - QG1 VAL 77 far 0 100 0 - 9.2-11.4 Violated in 6 structures by 0.06 A. Peak 8200 from fc12no.peaks (2.29, 0.90, 21.81 ppm; 3.48 A): 3 out of 8 assignments used, quality = 0.93: HG3 GLU 76 + QG1 VAL 77 OK 77 98 85 92 2.7-4.7 2753=37, 2753/2.1=35...(7) HB VAL 88 + QG1 VAL 88 OK 57 57 100 100 2.1-2.1 2.1=100 HB2 LEU 89 + QG1 VAL 88 OK 33 65 68 75 3.0-4.7 4.0/3166=36, 4.3/8205=31...(5) HB2 GLN 64 - QG1 VAL 88 far 0 97 0 - 5.8-8.7 HG3 GLU 114 - QG1 VAL 88 far 0 75 0 - 6.9-9.1 HG2 PRO 40 - QG1 VAL 77 far 0 68 0 - 8.1-12.6 HB VAL 119 - QG1 VAL 88 far 0 75 0 - 8.9-10.9 QB GLN 107 - QG1 VAL 88 far 0 99 0 - 9.6-11.5 Violated in 0 structures by 0.00 A. Peak 8201 from fc12no.peaks (3.14, 0.90, 21.81 ppm; 4.03 A): 0 out of 4 assignments used, quality = 0.00: HA CYS 69 - QG1 VAL 88 far 0 70 0 - 6.8-7.8 HD3 ARG 70 - QG1 VAL 77 far 0 76 0 - 7.4-10.9 HD3 ARG 108 - QG1 VAL 88 far 0 100 0 - 9.3-14.7 HD3 ARG 70 - QG1 VAL 88 far 0 75 0 - 9.3-11.3 Violated in 20 structures by 2.92 A. Peak 8202 from fc12no.peaks (3.80, 0.90, 21.81 ppm; 3.24 A): 3 out of 10 assignments used, quality = 1.00: HD3 PRO 112 + QG1 VAL 88 OK 98 99 100 99 1.8-3.8 2.3/3777=52, 3.0/3796=40...(21) HA ARG 66 + QG1 VAL 88 OK 92 100 93 100 2.9-4.2 2429/2.1=60, 2.5/3147=58...(23) HA LEU 62 + QG1 VAL 88 OK 49 86 60 94 2.8-4.8 779/8196=45...(12) HA GLU 113 - QG1 VAL 88 far 0 100 0 - 5.6-6.3 HA LYS 80 - QG1 VAL 88 far 0 98 0 - 5.9-8.8 HA2 GLY 110 - QG1 VAL 88 far 0 82 0 - 6.9-9.5 HA LYS 80 - QG1 VAL 77 far 0 98 0 - 8.5-9.6 HA3 GLY 94 - QG1 VAL 88 far 0 96 0 - 8.6-10.1 HA VAL 104 - QG1 VAL 88 far 0 100 0 - 9.5-11.5 HD3 PRO 58 - QG1 VAL 88 far 0 90 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 8203 from fc12no.peaks (7.19, 0.90, 21.81 ppm; 3.78 A): 1 out of 4 assignments used, quality = 0.70: HZ PHE 47 + QG1 VAL 88 OK 70 97 73 100 3.5-5.2 294/2.1=69, 293=64...(12) H LEU 86 - QG1 VAL 88 far 10 100 10 - 3.5-6.2 HD1 TRP 72 - QG1 VAL 77 far 0 95 0 - 8.3-12.4 HD1 TRP 72 - QG1 VAL 88 far 0 94 0 - 9.3-12.2 Violated in 19 structures by 0.58 A. Peak 8204 from fc12no.peaks (7.32, 0.90, 21.81 ppm; 4.07 A): 0 out of 3 assignments used, quality = 0.00: QE PHE 50 - QG1 VAL 88 far 0 70 0 - 6.0-8.3 H TRP 72 - QG1 VAL 77 far 0 60 0 - 9.1-11.2 H TRP 72 - QG1 VAL 88 far 0 59 0 - 9.4-10.3 Violated in 20 structures by 2.91 A. Peak 8205 from fc12no.peaks (7.73, 0.90, 21.81 ppm; 4.12 A): 1 out of 4 assignments used, quality = 0.85: H GLU 90 + QG1 VAL 88 OK 85 94 98 93 4.0-5.0 404/4.1=50, 403/1159=49...(8) H ALA 63 - QG1 VAL 88 far 0 99 0 - 5.0-7.0 H ALA 117 - QG1 VAL 88 far 0 67 0 - 8.0-9.0 H HIS 51 - QG1 VAL 88 far 0 98 0 - 9.0-11.4 Violated in 19 structures by 0.48 A. Peak 8206 from fc12no.peaks (8.08, 0.90, 21.81 ppm; 4.26 A): 0 out of 2 assignments used, quality = 0.00: H LEU 84 - QG1 VAL 88 far 2 62 3 - 5.1-7.0 H LEU 84 - QG1 VAL 77 far 0 63 0 - 9.2-10.8 Violated in 20 structures by 1.87 A. Peak 8208 from fc12no.peaks (1.27, 0.28, 24.07 ppm; 3.40 A): 1 out of 5 assignments used, quality = 0.64: QB ALA 116 + QD2 LEU 62 OK 64 64 100 99 2.9-3.7 1618=63, 1619/2.1=49...(19) HG3 GLN 91 - QD2 LEU 62 far 0 99 0 - 4.7-7.7 QG2 THR 56 - QD2 LEU 62 far 0 97 0 - 6.1-7.5 HB2 LEU 73 - QD2 LEU 62 far 0 87 0 - 9.7-13.1 Violated in 18 structures by 0.17 A. Peak 8209 from fc12no.peaks (1.88, 0.28, 24.07 ppm; 3.60 A): 2 out of 5 assignments used, quality = 0.81: QB ALA 61 + QD2 LEU 62 OK 59 86 70 99 3.2-5.2 8145/8215=48, 1595=45...(14) QB ARG 66 + QD2 LEU 62 OK 54 92 65 90 3.0-5.0 8199/8196=59, 941/948=33...(9) HB3 PRO 109 - QD2 LEU 62 far 0 96 0 - 5.4-6.9 HG LEU 96 - QD2 LEU 62 far 0 100 0 - 5.5-8.1 HB2 LYS 80 - QD2 LEU 62 far 0 100 0 - 6.6-10.9 Violated in 17 structures by 0.22 A. Peak 8210 from fc12no.peaks (2.11, 0.28, 24.07 ppm; 3.49 A): 1 out of 11 assignments used, quality = 0.96: HB2 PRO 112 + QD2 LEU 62 OK 96 96 100 100 1.5-2.4 3752=67, 3.0/8213=55...(26) QB GLN 59 - QD2 LEU 62 far 0 100 0 - 5.0-6.7 QB GLU 85 - QD2 LEU 62 far 0 91 0 - 5.3-7.5 HG2 PRO 109 - QD2 LEU 62 far 0 100 0 - 5.4-7.3 QB GLU 114 - QD2 LEU 62 far 0 99 0 - 5.9-7.0 QB GLU 67 - QD2 LEU 62 far 0 92 0 - 6.2-7.7 HB2 GLU 60 - QD2 LEU 62 far 0 86 0 - 7.3-8.9 QB GLN 105 - QD2 LEU 62 far 0 93 0 - 7.4-11.0 HB2 LEU 118 - QD2 LEU 62 far 0 93 0 - 7.5-9.7 QB PRO 75 - QD2 LEU 62 far 0 84 0 - 8.2-11.6 HG3 PRO 97 - QD2 LEU 62 far 0 98 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 8211 from fc12no.peaks (2.46, 0.28, 24.07 ppm; 4.06 A): 0 out of 6 assignments used, quality = 0.00: HG2 GLU 113 - QD2 LEU 62 far 7 96 8 - 2.9-6.9 HG3 GLN 64 - QD2 LEU 62 far 0 64 0 - 6.1-8.9 QB GLU 90 - QD2 LEU 62 far 0 89 0 - 6.2-7.8 HG3 GLN 59 - QD2 LEU 62 far 0 99 0 - 6.7-8.5 QG GLN 107 - QD2 LEU 62 far 0 87 0 - 9.0-11.4 QG GLN 82 - QD2 LEU 62 far 0 96 0 - 9.5-12.0 Violated in 19 structures by 1.30 A. Peak 8212 from fc12no.peaks (3.02, 0.28, 24.07 ppm; 4.01 A): 1 out of 3 assignments used, quality = 0.64: HB3 PHE 92 + QD2 LEU 62 OK 64 64 100 100 1.7-4.1 2.5/147=71, 1.8/3238=53...(16) HD3 ARG 66 - QD2 LEU 62 far 5 92 5 - 3.1-6.9 HB3 PHE 47 - QD2 LEU 62 far 0 96 0 - 9.2-10.2 Violated in 1 structures by 0.01 A. Peak 8213 from fc12no.peaks (3.83, 0.28, 24.07 ppm; 3.44 A): 1 out of 10 assignments used, quality = 0.63: HD3 PRO 112 + QD2 LEU 62 OK 63 81 78 99 4.1-4.6 3.0/8210=52, 2.3/3747=47...(16) HA GLU 113 - QD2 LEU 62 far 3 62 5 - 2.9-5.0 HA ARG 66 - QD2 LEU 62 far 0 67 0 - 4.5-6.1 HA GLU 81 - QD2 LEU 62 far 0 98 0 - 5.3-9.2 HD3 PRO 58 - QD2 LEU 62 far 0 96 0 - 7.5-8.1 HA VAL 104 - QD2 LEU 62 far 0 59 0 - 7.8-10.0 HA2 GLY 110 - QD2 LEU 62 far 0 98 0 - 8.0-9.5 HA ARG 48 - QD2 LEU 62 far 0 98 0 - 8.3-9.4 HD2 PRO 97 - QD2 LEU 62 far 0 98 0 - 8.5-10.0 HA GLU 54 - QD2 LEU 62 far 0 99 0 - 8.9-10.9 Violated in 20 structures by 0.83 A. Peak 8214 from fc12no.peaks (3.94, 0.28, 24.07 ppm; 3.39 A): 1 out of 7 assignments used, quality = 0.75: HA LEU 89 + QD2 LEU 62 OK 75 98 95 81 2.4-4.5 3177=37, 3.0/1133=27...(6) HA ALA 116 - QD2 LEU 62 far 4 86 5 - 4.1-4.8 HA GLN 59 - QD2 LEU 62 far 2 93 3 - 3.8-5.4 HA LEU 65 - QD2 LEU 62 far 0 70 0 - 5.2-6.1 HA ALA 115 - QD2 LEU 62 far 0 99 0 - 5.3-6.7 HA GLN 91 - QD2 LEU 62 far 0 64 0 - 6.3-7.3 HA GLN 82 - QD2 LEU 62 far 0 96 0 - 8.5-11.7 Violated in 19 structures by 0.36 A. Peak 8217 from fc12no.peaks (7.80, 0.28, 24.07 ppm; 4.38 A): 0 out of 3 assignments used, quality = 0.00: H GLU 114 - QD2 LEU 62 poor 14 62 23 - 5.1-5.8 H ALA 61 - QD2 LEU 62 far 7 95 8 - 5.0-6.3 H GLY 94 - QD2 LEU 62 far 0 67 0 - 6.6-7.2 Violated in 20 structures by 0.54 A. Peak 8218 from fc12no.peaks (8.49, 0.28, 24.07 ppm; 4.25 A): 2 out of 5 assignments used, quality = 0.92: H ALA 116 + QD2 LEU 62 OK 79 79 100 100 3.9-4.5 2.9/8208=77, 977=57...(17) H LEU 89 + QD2 LEU 62 OK 59 75 80 99 3.7-5.7 3.0/8214=77, 4.1/8196=64...(10) H GLN 59 - QD2 LEU 62 far 0 99 0 - 5.9-6.7 H LEU 68 - QD2 LEU 62 far 0 62 0 - 7.3-8.0 H GLN 101 - QD2 LEU 62 far 0 95 0 - 9.1-10.7 Violated in 2 structures by 0.01 A. Peak 8219 from fc12no.peaks (8.88, 0.28, 24.07 ppm; 4.51 A): 0 out of 0 assignments used, quality = 0.00: Peak 8222 from fc12no.peaks (-0.64, 0.99, 24.39 ppm; 4.28 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 73 + QD2 LEU 87 OK 99 99 100 100 1.6-3.1 2.1/3110=94, 3133/2.1=84...(30) Violated in 0 structures by 0.00 A. Peak 8223 from fc12no.peaks (0.28, 0.99, 24.39 ppm; 3.81 A): 1 out of 4 assignments used, quality = 0.99: QD1 LEU 73 + QD2 LEU 87 OK 99 99 100 100 1.6-3.8 3115/2.1=87, 2.1/3134=79...(31) HB3 ARG 44 - QD2 LEU 87 far 14 95 15 - 3.0-7.3 ?HB3 LEU 73 - QD2 LEU 87 poor 13 39 75 46 1.9-5.8 1777/3134=17...(10) QD2 LEU 62 - QD2 LEU 87 far 0 99 0 - 6.1-8.6 Violated in 0 structures by 0.00 A. Peak 8224 from fc12no.peaks (1.82, 0.99, 24.39 ppm; 3.81 A): 2 out of 7 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 86 + QD2 LEU 87 OK 80 85 95 99 1.5-4.4 ~3049=57, 3066/3134=38...(16) HG LEU 84 - QD2 LEU 87 far 7 99 8 - 3.2-7.2 HG2 GLN 91 - QD2 LEU 87 far 2 92 3 - 4.7-8.9 HB3 GLU 41 - QD2 LEU 87 far 0 61 0 - 7.0-11.4 HG3 PRO 112 - QD2 LEU 87 far 0 99 0 - 7.2-10.4 HB3 ARG 74 - QD2 LEU 87 far 0 66 0 - 7.4-10.9 Violated in 0 structures by 0.00 A. Peak 8225 from fc12no.peaks (2.36, 0.99, 24.39 ppm; 4.54 A): 0 out of 3 assignments used, quality = 0.00: HG2 GLU 85 - QD2 LEU 87 far 3 66 5 - 5.2-8.9 HG2 GLU 67 - QD2 LEU 87 far 0 96 0 - 8.4-11.4 HG2 GLU 76 - QD2 LEU 87 far 0 74 0 - 8.9-13.1 Violated in 20 structures by 2.44 A. Peak 8226 from fc12no.peaks (3.79, 0.99, 24.39 ppm; 4.13 A): 0 out of 5 assignments used, quality = 0.00: HA ARG 66 - QD2 LEU 87 far 12 98 13 - 4.1-7.7 HA LYS 80 - QD2 LEU 87 far 0 99 0 - 5.5-9.0 HD3 PRO 112 - QD2 LEU 87 far 0 93 0 - 5.9-8.8 HA LEU 62 - QD2 LEU 87 far 0 94 0 - 7.6-11.1 HA2 GLY 110 - QD2 LEU 87 far 0 66 0 - 9.3-12.2 Violated in 18 structures by 1.60 A. Peak 8227 from fc12no.peaks (7.33, 0.99, 24.39 ppm; 3.92 A): 1 out of 2 assignments used, quality = 0.55: HZ2 TRP 72 + QD2 LEU 87 OK 55 58 95 100 1.7-4.1 2.5/204=78, 192=42...(13) H TRP 72 - QD2 LEU 87 far 2 96 3 - 4.4-7.8 Violated in 1 structures by 0.01 A. Peak 8228 from fc12no.peaks (7.13, 0.99, 24.39 ppm; 4.17 A): 1 out of 1 assignment used, quality = 0.50: HE3 TRP 72 + QD2 LEU 87 OK 50 81 63 99 2.6-5.9 3094/2.1=65, 2.5/215=61...(9) Violated in 17 structures by 0.63 A. Peak 8229 from fc12no.peaks (0.80, 0.99, 24.39 ppm; 3.10 A): 1 out of 5 assignments used, quality = 0.54: HG LEU 73 + QD2 LEU 87 OK 54 95 58 99 2.3-4.5 2.1/3110=61, 2.1/3134=55...(24) ?HB3 LEU 73 - QD2 LEU 87 poor 18 97 35 53 1.9-5.8 8277/3110=30...(3) QD1 LEU 89 - QD2 LEU 87 far 0 93 0 - 4.5-8.2 QD1 LEU 45 - QD2 LEU 87 far 0 87 0 - 6.3-10.9 QD2 LEU 93 - QD2 LEU 87 far 0 99 0 - 7.4-10.9 Violated in 17 structures by 0.65 A. Peak 8230 from fc12no.peaks (1.58, 1.11, 24.39 ppm; 3.74 A): 1 out of 4 assignments used, quality = 0.89: QG ARG 66 + QG2 VAL 88 OK 89 93 95 100 3.4-4.7 2.1/3145=71, 8198/2.1=69...(17) QB ALA 63 - QG2 VAL 88 far 0 63 0 - 6.4-7.6 QG ARG 74 - QG2 VAL 88 far 0 98 0 - 7.9-9.4 Violated in 12 structures by 0.24 A. Peak 8231 from fc12no.peaks (1.84, 1.11, 24.39 ppm; 3.35 A): 2 out of 5 assignments used, quality = 0.79: QB ARG 66 + QG2 VAL 88 OK 71 71 100 100 2.0-3.1 2.1/3144=62, 2.5/2429=58...(16) HG LEU 84 + QG2 VAL 88 OK 29 89 50 66 2.0-4.8 ~2998=28, 3021/1089=22...(5) HG3 PRO 112 - QG2 VAL 88 far 16 93 18 - 4.0-4.9 HG LEU 87 - QG2 VAL 88 poor 12 65 33 58 3.5-5.2 3100/1107=18...(7) HG2 GLN 91 - QG2 VAL 88 far 0 100 0 - 4.9-7.3 Violated in 0 structures by 0.00 A. Peak 8232 from fc12no.peaks (2.53, 1.11, 24.39 ppm; 3.70 A): 2 out of 2 assignments used, quality = 1.00: HG2 PRO 112 + QG2 VAL 88 OK 99 100 100 99 2.4-3.5 1.8/3778=57, 3789/2.1=55...(14) HB3 CYS 69 + QG2 VAL 88 OK 68 71 98 98 2.9-4.0 1.8/2561=51, 3.0/8233=50...(10) Violated in 0 structures by 0.00 A. Peak 8233 from fc12no.peaks (3.13, 1.11, 24.39 ppm; 4.09 A): 1 out of 2 assignments used, quality = 0.46: HA CYS 69 + QG2 VAL 88 OK 46 95 50 98 4.5-5.6 3.0/8235=68, 3.0/2561=50...(8) HB2 PHE 92 - QG2 VAL 88 far 0 65 0 - 5.1-6.7 Violated in 20 structures by 0.92 A. Peak 8234 from fc12no.peaks (3.79, 1.11, 24.39 ppm; 3.01 A): 2 out of 7 assignments used, quality = 0.99: HA ARG 66 + QG2 VAL 88 OK 99 99 100 100 1.8-2.6 2429=68, 2.5/3145=44...(22) HD3 PRO 112 + QG2 VAL 88 OK 40 95 45 93 2.6-4.7 2.3/3149=47, 2.3/3778=32...(13) HA LEU 62 - QG2 VAL 88 far 0 96 0 - 4.3-5.8 HA LYS 80 - QG2 VAL 88 far 0 100 0 - 5.0-7.5 HA GLU 113 - QG2 VAL 88 far 0 100 0 - 7.3-8.3 HA2 GLY 110 - QG2 VAL 88 far 0 68 0 - 8.2-10.5 HA3 GLY 94 - QG2 VAL 88 far 0 100 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 8235 from fc12no.peaks (8.61, 1.11, 24.39 ppm; 3.66 A): 1 out of 4 assignments used, quality = 0.73: H CYS 69 + QG2 VAL 88 OK 73 87 88 96 3.4-4.9 3.0/8233=49...(10) H LEU 65 - QG2 VAL 88 far 8 78 10 - 4.4-5.8 HE ARG 44 - QG2 VAL 88 far 0 68 0 - 6.0-12.1 H GLU 60 - QG2 VAL 88 far 0 63 0 - 9.9-11.2 Violated in 18 structures by 0.36 A. Peak 8236 from fc12no.peaks (7.32, 1.11, 24.39 ppm; 3.65 A): 0 out of 1 assignment used, quality = 0.00: H TRP 72 - QG2 VAL 88 far 0 81 0 - 7.0-7.9 Violated in 20 structures by 3.69 A. Peak 8237 from fc12no.peaks (7.22, 1.11, 24.39 ppm; 3.57 A): 1 out of 1 assignment used, quality = 0.33: QD PHE 47 + QG2 VAL 88 OK 33 81 43 97 3.9-4.9 2.2/316=58, 2761/2.1=41...(10) Violated in 20 structures by 0.92 A. Peak 8238 from fc12no.peaks (0.54, 1.09, 24.72 ppm; 4.13 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + QG1 VAL 119 OK 100 100 100 100 1.6-1.9 3319=100, 2.1/3949=89...(15) Violated in 0 structures by 0.00 A. Peak 8239 from fc12no.peaks (7.84, 1.09, 24.72 ppm; 4.06 A): 1 out of 2 assignments used, quality = 0.95: H LEU 118 + QG1 VAL 119 OK 95 99 100 96 3.6-4.7 531/3969=79, 8191/2.1=60...(5) H GLU 114 - QG1 VAL 119 far 0 96 0 - 7.2-8.4 Violated in 12 structures by 0.23 A. Peak 8240 from fc12no.peaks (6.51, 1.09, 24.72 ppm; 4.41 A): 1 out of 1 assignment used, quality = 0.65: QE TYR 52 + QG1 VAL 119 OK 65 65 100 100 2.2-3.8 8189/2.1=66, 231/2.1=62...(12) Violated in 0 structures by 0.00 A. Peak 8241 from fc12no.peaks (6.78, 3.81, 50.28 ppm; 4.11 A): 0 out of 0 assignments used, quality = 0.00: Peak 8242 from fc12no.peaks (0.93, 3.81, 50.28 ppm; 4.25 A): 0 out of 5 assignments used, quality = 0.00: HB3 LEU 96 - HD3 PRO 58 far 0 97 0 - 7.9-11.5 QD2 LEU 118 - HD3 PRO 58 far 0 90 0 - 8.3-9.9 QD1 LEU 118 - HD3 PRO 58 far 0 100 0 - 9.2-10.2 QD1 LEU 93 - HD3 PRO 58 far 0 100 0 - 9.7-13.0 QG1 VAL 88 - HD3 PRO 58 far 0 73 0 - 9.9-11.1 Violated in 20 structures by 3.52 A. Peak 8243 from fc12no.peaks (2.23, 2.72, 41.55 ppm; 3.98 A): 0 out of 0 assignments used, quality = 0.00: Peak 8244 from fc12no.peaks (2.23, 2.80, 41.55 ppm; 4.13 A): 0 out of 1 assignment used, quality = 0.00: HG3 GLU 113 - HB2 ASP 120 far 0 100 0 - 9.7-12.1 Violated in 20 structures by 6.91 A. Peak 8245 from fc12no.peaks (8.35, 2.80, 41.55 ppm; 4.42 A): 0 out of 0 assignments used, quality = 0.00: Peak 8246 from fc12no.peaks (8.37, 2.72, 41.55 ppm; 4.52 A): 1 out of 1 assignment used, quality = 0.68: H ASP 120 + HB3 ASP 120 OK 68 68 100 100 2.1-2.9 4.1=100 Violated in 0 structures by 0.00 A. Peak 8247 from fc12no.peaks (0.83, 1.76, 41.15 ppm; 4.15 A): 0 out of 2 assignments used, quality = 0.00: ?HB3 LEU 73 - QB LEU 84 far 15 99 15 - 4.4-7.6 QD1 LEU 89 - QB LEU 84 lone 3 89 35 10 3.8-8.3 1951/1087=10 Violated in 20 structures by 0.88 A. Peak 8248 from fc12no.peaks (3.79, 1.76, 41.15 ppm; 4.20 A): 3 out of 6 assignments used, quality = 0.99: HA LYS 80 + QB LEU 84 OK 94 100 95 99 2.3-4.2 2861/2.3=66, 284=43...(13) HA ARG 66 + QB LEU 84 OK 88 99 100 89 2.2-3.9 2431/2.3=54...(7) HD3 PRO 112 + QB LEU 84 OK 27 96 80 36 3.1-5.8 8202/2998=26, 386/1087=6...(4) HA LEU 62 - QB LEU 84 far 0 95 0 - 6.7-8.6 HA2 GLY 110 - QB LEU 84 far 0 71 0 - 7.0-11.4 HA GLU 113 - QB LEU 84 far 0 100 0 - 7.7-9.7 Violated in 0 structures by 0.00 A. Peak 8249 from fc12no.peaks (7.98, 1.76, 41.15 ppm; 4.45 A): 1 out of 2 assignments used, quality = 0.50: H ARG 70 + QB LEU 84 OK 50 89 60 95 4.2-6.5 8321/2.3=72, ~2996=47...(6) H LEU 73 - QB LEU 84 far 0 95 0 - 5.9-7.9 Violated in 19 structures by 0.94 A. Peak 8250 from fc12no.peaks (0.54, 2.22, 37.66 ppm; 4.22 A): 0 out of 0 assignments used, quality = 0.00: Peak 8251 from fc12no.peaks (0.54, 2.46, 37.66 ppm; 4.54 A): 0 out of 0 assignments used, quality = 0.00: Peak 8252 from fc12no.peaks (3.92, 2.08, 33.13 ppm; 3.71 A): 1 out of 3 assignments used, quality = 0.96: HA ALA 116 + HB3 PRO 58 OK 96 96 100 100 1.8-3.0 2.1/2138=68, 8259/1.8=57...(19) HA ALA 115 - HB3 PRO 58 far 0 77 0 - 6.5-7.3 HA LEU 89 - HB3 PRO 58 far 0 79 0 - 8.4-9.8 Violated in 0 structures by 0.00 A. Peak 8254 from fc12no.peaks (6.93, 2.08, 33.13 ppm; 3.74 A): 2 out of 4 assignments used, quality = 0.55: HE22 GLN 59 + HB3 PRO 58 OK 41 89 48 98 3.2-5.0 856/2138=43, 1.7/848=36...(14) QD PHE 92 + HB3 PRO 58 OK 23 94 25 99 4.2-5.6 2.2/159=57, 3.8/170=47...(16) H LEU 96 - HB3 PRO 58 far 0 97 0 - 7.7-10.6 HE22 GLN 107 - HB3 PRO 58 far 0 57 0 - 9.0-11.6 Violated in 17 structures by 0.41 A. Peak 8255 from fc12no.peaks (2.24, 2.08, 33.13 ppm; 3.88 A): 2 out of 6 assignments used, quality = 0.88: HG2 PRO 58 + HB3 PRO 58 OK 79 79 100 100 2.3-2.7 2.3=100 HB VAL 119 + HB3 PRO 58 OK 44 57 78 100 2.0-5.9 2.1/2140=65, 2.1/2139=57...(15) QG GLU 54 - HB3 PRO 58 far 0 72 0 - 7.1-10.4 HG3 GLU 113 - HB3 PRO 58 far 0 85 0 - 7.3-11.4 HG3 GLU 114 - HB3 PRO 58 far 0 57 0 - 9.0-11.5 HB2 LEU 89 - HB3 PRO 58 far 0 68 0 - 9.7-12.7 Violated in 0 structures by 0.00 A. Peak 8256 from fc12no.peaks (2.35, 2.08, 33.13 ppm; 4.02 A): 0 out of 4 assignments used, quality = 0.00: HG3 GLU 60 - HB3 PRO 58 far 0 96 0 - 6.7-9.5 QG GLU 99 - HB3 PRO 58 far 0 97 0 - 8.5-11.3 HG2 GLN 101 - HB3 PRO 58 far 0 57 0 - 9.0-11.8 HB VAL 88 - HB3 PRO 58 far 0 75 0 - 9.0-12.7 Violated in 20 structures by 3.58 A. Peak 8257 from fc12no.peaks (1.24, 2.08, 33.13 ppm; 3.93 A): 1 out of 1 assignment used, quality = 0.96: QB ALA 116 + HB3 PRO 58 OK 96 96 100 100 1.7-3.7 1621/2.3=76, 2.1/8252=75...(17) Violated in 0 structures by 0.00 A. Peak 8258 from fc12no.peaks (0.95, 2.08, 33.13 ppm; 4.14 A): 0 out of 3 assignments used, quality = 0.00: QD1 LEU 93 - HB3 PRO 58 far 0 83 0 - 6.5-10.3 QD1 LEU 118 - HB3 PRO 58 far 0 77 0 - 6.5-7.6 HG LEU 65 - HB3 PRO 58 far 0 68 0 - 8.5-10.7 Violated in 20 structures by 2.59 A. Peak 8259 from fc12no.peaks (3.92, 2.39, 33.13 ppm; 4.31 A): 1 out of 3 assignments used, quality = 0.98: HA ALA 116 + HB2 PRO 58 OK 98 98 100 100 1.7-3.0 8252/1.8=90, 2.1/2132=75...(19) HA ALA 115 - HB2 PRO 58 far 0 81 0 - 6.3-7.3 HA LEU 89 - HB2 PRO 58 far 0 83 0 - 8.1-9.9 Violated in 0 structures by 0.00 A. Peak 8260 from fc12no.peaks (6.92, 2.39, 33.13 ppm; 4.01 A): 3 out of 5 assignments used, quality = 0.94: HE22 GLN 59 + HB2 PRO 58 OK 76 99 78 99 2.8-5.4 8254/1.8=51, 856/2132=46...(12) HZ PHE 92 + HB2 PRO 58 OK 60 60 100 100 1.9-3.5 2.2/156=66, 168=60...(17) QD PHE 92 + HB2 PRO 58 OK 40 100 40 99 4.3-5.5 2.2/156=66, 3.8/168=54...(13) H LEU 96 - HB2 PRO 58 far 0 93 0 - 7.9-10.1 HE22 GLN 107 - HB2 PRO 58 far 0 81 0 - 9.4-11.7 Violated in 0 structures by 0.00 A. Peak 8261 from fc12no.peaks (2.23, 2.39, 33.13 ppm; 4.51 A): 1 out of 3 assignments used, quality = 0.68: HG2 PRO 58 + HB2 PRO 58 OK 68 68 100 100 2.3-2.7 2.3=100 QG GLU 54 - HB2 PRO 58 far 0 60 0 - 7.0-9.9 HG3 GLU 113 - HB2 PRO 58 far 0 97 0 - 7.9-11.0 Violated in 0 structures by 0.00 A. Peak 8262 from fc12no.peaks (1.25, 2.39, 33.13 ppm; 4.45 A): 1 out of 1 assignment used, quality = 1.00: QB ALA 116 + HB2 PRO 58 OK 100 100 100 100 1.6-3.6 2138/1.8=92, 1621/2.3=89...(15) Violated in 0 structures by 0.00 A. Peak 8263 from fc12no.peaks (1.05, 2.39, 33.13 ppm; 4.07 A): 0 out of 0 assignments used, quality = 0.00: Peak 8270 from fc12no.peaks (0.27, 0.73, 27.63 ppm; 3.01 A): 1 out of 4 assignments used, quality = 0.88: QD1 LEU 73 + QD1 LEU 87 OK 88 96 93 99 1.6-4.1 3110/2.1=59, 2.1/3133=44...(27) ?HB3 LEU 73 - QD1 LEU 87 poor 9 37 25 - 2.1-5.4 HB3 ARG 44 - QD1 LEU 87 far 4 71 5 - 3.0-8.0 QD2 LEU 62 - QD1 LEU 87 far 0 90 0 - 5.1-8.1 Violated in 5 structures by 0.17 A. Peak 8271 from fc12no.peaks (-0.65, 0.73, 27.63 ppm; 4.17 A): 1 out of 1 assignment used, quality = 0.93: QD2 LEU 73 + QD1 LEU 87 OK 93 93 100 100 1.6-3.8 2.1/3115=95, 3134/2.1=86...(32) Violated in 0 structures by 0.00 A. Peak 8272 from fc12no.peaks (1.76, 0.73, 27.63 ppm; 3.90 A): 3 out of 11 assignments used, quality = 0.97: QB LEU 84 + QD1 LEU 87 OK 80 97 83 100 2.0-4.9 2.5/3123=74...(21) QE MET 83 + QD1 LEU 87 OK 58 96 63 97 1.9-5.6 1635/3115=64...(14) HB2 LEU 86 + QD1 LEU 87 OK 58 99 60 97 1.7-5.9 3.1/3049=79...(8) QB ARG 48 - QD1 LEU 87 far 4 83 5 - 4.3-7.3 HG2 ARG 70 - QD1 LEU 87 far 0 83 0 - 6.0-9.6 HB2 LEU 45 - QD1 LEU 87 far 0 97 0 - 7.2-11.2 HG2 ARG 78 - QD1 LEU 87 far 0 99 0 - 7.3-11.5 QD LYS 80 - QD1 LEU 87 far 0 76 0 - 7.4-9.5 HB2 LEU 62 - QD1 LEU 87 far 0 95 0 - 7.9-12.2 HG3 PRO 109 - QD1 LEU 87 far 0 90 0 - 9.4-12.6 Violated in 2 structures by 0.01 A. Peak 8273 from fc12no.peaks (3.79, 0.73, 27.63 ppm; 4.29 A): 2 out of 7 assignments used, quality = 0.79: HA LEU 84 + QD1 LEU 87 OK 69 69 100 100 1.7-3.5 3.0/3097=55, 3131/3.1=54...(18) HA ARG 66 + QD1 LEU 87 OK 31 94 55 61 2.7-7.1 2431=22, 8248/3117=15...(8) HA LYS 80 - QD1 LEU 87 far 5 99 5 - 5.0-7.4 HD3 PRO 112 - QD1 LEU 87 far 2 85 3 - 4.9-7.8 HA LEU 45 - QD1 LEU 87 far 0 69 0 - 5.9-9.8 HA LEU 62 - QD1 LEU 87 far 0 98 0 - 6.4-10.8 HA GLU 113 - QD1 LEU 87 far 0 96 0 - 9.5-13.0 Violated in 1 structures by 0.03 A. Peak 8274 from fc12no.peaks (7.15, 0.73, 27.63 ppm; 4.42 A): 1 out of 2 assignments used, quality = 0.64: HZ PHE 47 + QD1 LEU 87 OK 64 66 100 96 1.7-4.9 296/2.1=59, 321/3098=27...(14) HD1 TRP 72 - QD1 LEU 87 far 4 74 5 - 3.9-7.7 Violated in 3 structures by 0.04 A. Peak 8275 from fc12no.peaks (0.94, 2.51, 26.90 ppm; 3.84 A): 1 out of 1 assignment used, quality = 0.82: ?HB3 LEU 73 + HB3 CYS 69 OK 82 100 83 99 2.1-5.4 8276/1.8=93, 2555/3.0=79...(5) Violated in 17 structures by 0.55 A. Peak 8276 from fc12no.peaks (0.94, 2.60, 26.90 ppm; 3.85 A): 1 out of 1 assignment used, quality = 0.22: ?HB3 LEU 73 + HB2 CYS 69 OK 22 100 23 99 3.5-6.7 8275/1.8=94, 2555/3.0=79...(6) Violated in 19 structures by 1.70 A. Peak 8277 from fc12no.peaks (0.79, 0.27, 26.98 ppm; 2.76 A): 2 out of 5 assignments used, quality = 0.99: HG LEU 73 + QD1 LEU 73 OK 97 97 100 100 2.1-2.1 2.1=100 ?HB3 LEU 73 + QD1 LEU 73 OK 73 93 100 78 1.9-3.1 1931/2.1=32, 754/1928=23...(9) QD1 LEU 89 - QD1 LEU 73 far 0 63 0 - 6.1-9.5 QD1 LEU 45 - QD1 LEU 73 far 0 53 0 - 7.8-11.6 QD2 LEU 93 - QD1 LEU 73 far 0 95 0 - 9.1-12.1 Violated in 0 structures by 0.00 A. Peak 8278 from fc12no.peaks (1.82, 0.27, 26.98 ppm; 3.38 A): 3 out of 7 assignments used, quality = 0.98: HG LEU 87 + QD1 LEU 73 OK 88 95 93 100 1.7-4.5 2.1/3115=76, 2.1/3110=71...(24) HG LEU 84 + QD1 LEU 73 OK 80 97 83 99 1.8-5.1 2.1/2997=75, 2993=65...(17) HG LEU 86 + QD1 LEU 73 OK 37 93 43 93 3.2-7.1 3066/2.1=41, ~3068=39...(11) HB3 ARG 74 - QD1 LEU 73 far 0 82 0 - 4.6-7.3 HG2 GLN 91 - QD1 LEU 73 far 0 73 0 - 7.3-12.1 HG3 PRO 112 - QD1 LEU 73 far 0 96 0 - 7.4-9.9 HB3 GLU 41 - QD1 LEU 73 far 0 77 0 - 7.6-12.1 Violated in 3 structures by 0.02 A. Peak 8279 from fc12no.peaks (3.79, 0.27, 26.98 ppm; 4.12 A): 3 out of 6 assignments used, quality = 0.85: HA LEU 84 + QD1 LEU 73 OK 66 66 100 100 1.7-3.8 4.0/2997=61, 2.5/2939=61...(22) HA LYS 80 + QD1 LEU 73 OK 42 97 45 96 3.1-6.3 8127/1635=68...(8) HA ARG 66 + QD1 LEU 73 OK 24 91 38 71 4.5-7.4 2431/2997=41...(6) HD3 PRO 112 - QD1 LEU 73 far 0 82 0 - 6.4-8.5 HA LEU 45 - QD1 LEU 73 far 0 66 0 - 7.8-11.8 HA LEU 62 - QD1 LEU 73 far 0 95 0 - 9.0-12.2 Violated in 0 structures by 0.00 A. Peak 8280 from fc12no.peaks (1.00, 0.27, 26.98 ppm; 3.51 A): 2 out of 3 assignments used, quality = 1.00: QD2 LEU 87 + QD1 LEU 73 OK 97 97 100 100 1.6-3.8 3110=100, 2.1/3115=81...(31) ?HB3 LEU 73 + QD1 LEU 73 OK 97 97 100 100 1.9-3.1 1895=65, 1896/2.1=55...(15) HG LEU 65 - QD1 LEU 73 far 0 66 0 - 6.8-10.9 Violated in 0 structures by 0.00 A. Peak 8281 from fc12no.peaks (0.28, 0.75, 26.34 ppm; 4.12 A): 1 out of 4 assignments used, quality = 0.99: QD2 LEU 62 + QD1 LEU 65 OK 99 99 100 100 1.8-3.7 2374/2.1=78, 2261=71...(26) QD1 LEU 73 - QD1 LEU 65 far 0 100 0 - 7.1-9.8 HB3 ARG 44 - QD1 LEU 65 far 0 92 0 - 9.5-11.7 Violated in 0 structures by 0.00 A. Peak 8282 from fc12no.peaks (0.91, 0.75, 26.34 ppm; 3.63 A): 1 out of 8 assignments used, quality = 0.99: QG1 VAL 88 + QD1 LEU 65 OK 99 99 100 100 1.8-3.8 3146/3.1=61...(18) HB3 LEU 96 - QD1 LEU 65 far 0 99 0 - 5.6-8.7 QD1 LEU 93 - QD1 LEU 65 far 0 78 0 - 6.2-7.9 QD2 LEU 86 - QD1 LEU 65 far 0 76 0 - 7.2-9.6 QG2 ILE 100 - QD1 LEU 65 far 0 95 0 - 7.5-9.6 QD1 LEU 118 - QD1 LEU 65 far 0 85 0 - 7.9-9.8 QD2 LEU 118 - QD1 LEU 65 far 0 100 0 - 8.2-10.6 Violated in 6 structures by 0.02 A. Peak 8283 from fc12no.peaks (1.58, 0.75, 26.34 ppm; 4.11 A): 2 out of 5 assignments used, quality = 0.73: QB ALA 95 + QD1 LEU 65 OK 62 63 100 98 3.1-4.3 8168=63, 3232/2394=48...(12) QG ARG 66 + QD1 LEU 65 OK 31 99 33 95 4.3-6.3 942/946=52, 8198/8282=51...(10) QB ALA 43 - QD1 LEU 65 far 0 71 0 - 8.0-10.2 HG12 ILE 100 - QD1 LEU 65 far 0 99 0 - 8.9-10.7 Violated in 1 structures by 0.00 A. Peak 8284 from fc12no.peaks (1.83, 0.75, 26.34 ppm; 4.13 A): 1 out of 6 assignments used, quality = 0.99: HG2 GLN 91 + QD1 LEU 65 OK 99 99 100 100 2.3-3.6 8296/2.1=85, 1.8/3215=60...(12) HG3 PRO 112 - QD1 LEU 65 far 0 99 0 - 5.3-7.0 HG LEU 87 - QD1 LEU 65 far 0 81 0 - 6.9-9.0 HG LEU 84 - QD1 LEU 65 far 0 97 0 - 7.0-10.2 HG LEU 86 - QD1 LEU 65 far 0 73 0 - 8.3-11.4 HB ILE 100 - QD1 LEU 65 far 0 92 0 - 9.1-10.3 Violated in 0 structures by 0.00 A. Peak 8285 from fc12no.peaks (3.03, 0.75, 26.34 ppm; 4.12 A): 1 out of 3 assignments used, quality = 0.69: HB3 PHE 92 + QD1 LEU 65 OK 69 71 98 100 1.8-4.7 2.5/8289=83, 1.8/8286=76...(13) HD3 ARG 66 - QD1 LEU 65 far 0 96 0 - 5.6-7.5 HB3 PHE 47 - QD1 LEU 65 far 0 98 0 - 6.9-7.7 Violated in 3 structures by 0.08 A. Peak 8286 from fc12no.peaks (3.11, 0.75, 26.34 ppm; 4.14 A): 1 out of 3 assignments used, quality = 0.97: HB2 PHE 92 + QD1 LEU 65 OK 97 97 100 100 2.6-4.1 2.5/8289=84, 1.8/8285=77...(15) HD2 ARG 66 - QD1 LEU 65 far 4 76 5 - 4.7-6.9 HA CYS 69 - QD1 LEU 65 far 0 100 0 - 7.4-8.7 Violated in 0 structures by 0.00 A. Peak 8287 from fc12no.peaks (3.92, 0.75, 26.34 ppm; 3.45 A): 1 out of 4 assignments used, quality = 0.99: HA LEU 65 + QD1 LEU 65 OK 99 99 100 100 3.0-3.9 167=78, 793/2.1=67...(13) HA LEU 89 - QD1 LEU 65 far 12 97 13 - 3.8-5.9 HA ALA 116 - QD1 LEU 65 far 0 100 0 - 6.3-7.7 HA ALA 115 - QD1 LEU 65 far 0 96 0 - 7.9-9.7 Violated in 17 structures by 0.24 A. Peak 8288 from fc12no.peaks (4.01, 0.75, 26.34 ppm; 3.50 A): 1 out of 4 assignments used, quality = 0.89: HA PHE 92 + QD1 LEU 65 OK 89 89 100 100 1.9-3.2 3230=89, 3.7/8289=46...(20) HA GLU 90 - QD1 LEU 65 far 0 63 0 - 6.2-8.1 HB3 SER 111 - QD1 LEU 65 far 0 90 0 - 7.9-10.5 HA ARG 46 - QD1 LEU 65 far 0 60 0 - 8.3-10.4 Violated in 0 structures by 0.00 A. Peak 8289 from fc12no.peaks (6.91, 0.75, 26.34 ppm; 3.29 A): 1 out of 5 assignments used, quality = 0.95: QD PHE 92 + QD1 LEU 65 OK 95 96 100 99 2.3-3.4 149=44, 2.5/8285=43...(18) H PHE 50 - QD1 LEU 65 far 0 97 0 - 5.2-6.0 HZ PHE 92 - QD1 LEU 65 far 0 93 0 - 5.5-6.9 H LEU 96 - QD1 LEU 65 far 0 60 0 - 5.8-7.1 HE22 GLN 59 - QD1 LEU 65 far 0 99 0 - 7.3-9.2 Violated in 2 structures by 0.01 A. Peak 8290 from fc12no.peaks (9.12, 0.75, 26.34 ppm; 4.26 A): 0 out of 0 assignments used, quality = 0.00: Peak 8291 from fc12no.peaks (8.08, 0.75, 26.34 ppm; 4.69 A): 0 out of 0 assignments used, quality = 0.00: Peak 8292 from fc12no.peaks (0.91, 0.54, 26.34 ppm; 4.00 A): 4 out of 7 assignments used, quality = 1.00: HB3 LEU 96 + QD1 LEU 96 OK 99 99 100 100 2.1-2.6 3.1=100 QG2 ILE 100 + QD1 LEU 96 OK 95 95 100 100 1.7-4.8 1609=95, 3465/2.1=83...(23) QD1 LEU 93 + QD1 LEU 96 OK 76 78 98 100 1.7-4.8 2.1/3318=91, 2.1/3265=57...(13) QD1 LEU 118 + QD1 LEU 96 OK 47 85 93 60 3.8-4.8 3941/3590=30...(6) QD2 LEU 118 - QD1 LEU 96 far 2 100 3 - 3.4-6.4 QG1 VAL 88 - QD1 LEU 96 far 0 99 0 - 6.4-7.7 QD2 LEU 86 - QD1 LEU 96 far 0 76 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 8293 from fc12no.peaks (0.87, 0.59, 25.69 ppm; 3.61 A): 0 out of 4 assignments used, quality = 0.00: QD2 LEU 86 - QD2 LEU 65 far 0 82 0 - 6.5-9.5 QQG VAL 104 - QD2 LEU 65 far 0 100 0 - 7.3-8.7 QD1 ILE 100 - QD2 LEU 65 far 0 97 0 - 8.6-11.1 Violated in 20 structures by 3.19 A. Peak 8294 from fc12no.peaks (1.30, 0.59, 25.69 ppm; 3.83 A): 1 out of 4 assignments used, quality = 0.72: HG3 GLN 91 + QD2 LEU 65 OK 72 73 100 100 1.8-2.8 1.8/8296=82, 3216=55...(10) HB3 LEU 62 - QD2 LEU 65 far 0 96 0 - 5.5-6.8 QG2 THR 56 - QD2 LEU 65 far 0 82 0 - 5.7-7.3 Violated in 0 structures by 0.00 A. Peak 8295 from fc12no.peaks (1.61, 0.59, 25.69 ppm; 3.87 A): 1 out of 6 assignments used, quality = 0.99: QB ALA 95 + QD2 LEU 65 OK 99 99 100 100 3.5-4.4 1711=84, 1712/2.1=70...(16) QG ARG 48 - QD2 LEU 65 far 0 95 0 - 4.8-6.4 QG ARG 66 - QD2 LEU 65 far 0 91 0 - 5.2-6.8 QB ALA 43 - QD2 LEU 65 far 0 100 0 - 6.4-8.2 HG LEU 45 - QD2 LEU 65 far 0 98 0 - 9.2-11.3 Violated in 18 structures by 0.21 A. Peak 8296 from fc12no.peaks (1.83, 0.59, 25.69 ppm; 3.51 A): 1 out of 6 assignments used, quality = 0.98: HG2 GLN 91 + QD2 LEU 65 OK 98 100 100 99 1.8-2.5 1.8/8294=64, 3214=54...(11) QB ARG 66 - QD2 LEU 65 far 0 67 0 - 5.0-6.0 HG LEU 87 - QD2 LEU 65 far 0 67 0 - 5.3-8.0 HG LEU 84 - QD2 LEU 65 far 0 90 0 - 6.9-10.2 HG3 PRO 112 - QD2 LEU 65 far 0 94 0 - 7.0-8.7 HG LEU 86 - QD2 LEU 65 far 0 59 0 - 7.1-10.5 Violated in 0 structures by 0.00 A. Peak 8297 from fc12no.peaks (3.67, 0.59, 25.69 ppm; 4.21 A): 0 out of 1 assignment used, quality = 0.00: HA MET 83 - QD2 LEU 65 far 0 96 0 - 9.9-12.2 Violated in 20 structures by 7.13 A. Peak 8298 from fc12no.peaks (3.92, 0.59, 25.69 ppm; 3.78 A): 1 out of 3 assignments used, quality = 1.00: HA LEU 65 + QD2 LEU 65 OK 100 100 100 100 1.6-2.8 168=100, 8287/2.1=74...(12) HA LEU 89 - QD2 LEU 65 far 2 82 3 - 4.7-7.1 HA ALA 116 - QD2 LEU 65 far 0 98 0 - 8.9-9.9 Violated in 0 structures by 0.00 A. Peak 8299 from fc12no.peaks (6.96, 0.59, 25.69 ppm; 3.98 A): 0 out of 1 assignment used, quality = 0.00: H LEU 96 - QD2 LEU 65 far 0 62 0 - 6.7-8.0 Violated in 20 structures by 3.47 A. Peak 8301 from fc12no.peaks (1.25, 0.48, 25.37 ppm; 3.16 A): 1 out of 2 assignments used, quality = 1.00: QB ALA 116 + QD1 LEU 62 OK 100 100 100 100 1.6-1.8 1619=99, 1618/2.1=57...(28) HG3 GLN 91 - QD1 LEU 62 far 0 63 0 - 6.5-10.3 Violated in 0 structures by 0.00 A. Peak 8302 from fc12no.peaks (1.86, 0.48, 25.37 ppm; 3.57 A): 0 out of 7 assignments used, quality = 0.00: QB ARG 66 - QD1 LEU 62 far 12 100 13 - 3.8-6.4 HG LEU 96 - QD1 LEU 62 far 0 89 0 - 5.3-7.9 HB3 PRO 109 - QD1 LEU 62 far 0 60 0 - 5.5-6.7 HB2 LYS 80 - QD1 LEU 62 far 0 90 0 - 6.8-12.2 HG2 GLN 91 - QD1 LEU 62 far 0 85 0 - 6.9-9.1 HB2 LEU 122 - QD1 LEU 62 far 0 98 0 - 8.2-11.1 HG2 ARG 103 - QD1 LEU 62 far 0 73 0 - 8.8-13.4 Violated in 20 structures by 1.33 A. Peak 8303 from fc12no.peaks (2.10, 0.48, 25.37 ppm; 3.52 A): 2 out of 12 assignments used, quality = 1.00: HB2 PRO 112 + QD1 LEU 62 OK 100 100 100 100 1.8-3.6 2266/2.1=66, 3792=57...(25) HB3 PRO 58 + QD1 LEU 62 OK 62 78 93 85 2.1-4.1 8257/1619=42...(9) QB GLN 59 - QD1 LEU 62 poor 19 95 20 - 3.5-4.9 HG2 PRO 109 - QD1 LEU 62 far 0 98 0 - 5.6-7.8 QB GLU 114 - QD1 LEU 62 far 0 89 0 - 5.7-6.4 HB2 GLU 60 - QD1 LEU 62 far 0 60 0 - 5.9-8.0 HB2 LEU 118 - QD1 LEU 62 far 0 73 0 - 6.0-8.3 QB GLU 85 - QD1 LEU 62 far 0 68 0 - 6.6-8.8 QB GLU 67 - QD1 LEU 62 far 0 71 0 - 7.0-8.9 QB GLN 105 - QD1 LEU 62 far 0 100 0 - 7.5-11.3 QB PRO 75 - QD1 LEU 62 far 0 99 0 - 8.1-12.9 HG3 PRO 97 - QD1 LEU 62 far 0 100 0 - 8.8-12.2 Violated in 0 structures by 0.00 A. Peak 8304 from fc12no.peaks (3.79, 0.48, 25.37 ppm; 3.36 A): 2 out of 10 assignments used, quality = 1.00: HA GLU 113 + QD1 LEU 62 OK 97 100 98 99 2.4-3.8 3837=61, 3842/8301=48...(15) HA LEU 62 + QD1 LEU 62 OK 93 93 100 100 2.8-4.0 779/2.1=66, 4.0=61...(23) HD3 PRO 112 - QD1 LEU 62 far 0 97 0 - 5.0-6.4 HD3 PRO 58 - QD1 LEU 62 far 0 83 0 - 5.3-7.1 HA ARG 66 - QD1 LEU 62 far 0 100 0 - 6.1-8.2 HA VAL 104 - QD1 LEU 62 far 0 100 0 - 7.0-10.3 HD2 PRO 97 - QD1 LEU 62 far 0 76 0 - 8.0-10.9 HA LYS 80 - QD1 LEU 62 far 0 100 0 - 8.4-13.4 HA2 GLY 110 - QD1 LEU 62 far 0 73 0 - 8.8-10.1 HA3 GLY 94 - QD1 LEU 62 far 0 99 0 - 9.6-11.3 Violated in 5 structures by 0.01 A. Peak 8305 from fc12no.peaks (4.02, 0.48, 25.37 ppm; 3.78 A): 0 out of 3 assignments used, quality = 0.00: HB3 SER 111 - QD1 LEU 62 far 0 60 0 - 6.2-7.7 HA GLU 90 - QD1 LEU 62 far 0 92 0 - 7.5-10.0 HA ILE 100 - QD1 LEU 62 far 0 96 0 - 8.9-12.0 Violated in 20 structures by 2.91 A. Peak 8307 from fc12no.peaks (7.02, 0.48, 25.37 ppm; 4.05 A): 1 out of 3 assignments used, quality = 0.63: * QE PHE 92 + QD1 LEU 62 OK 63 63 100 100 1.9-3.4 2309/2.1=62...(22) QD PHE 50 - QD1 LEU 62 far 0 100 0 - 5.8-8.3 HD2 HIS 51 - QD1 LEU 62 far 0 90 0 - 9.7-12.6 Violated in 0 structures by 0.00 A. Peak 8308 from fc12no.peaks (8.47, 0.48, 25.37 ppm; 3.96 A): 1 out of 3 assignments used, quality = 0.78: H GLN 59 + QD1 LEU 62 OK 78 83 95 100 3.3-5.1 2.9/2196=58, 840/1619=44...(20) H GLU 53 - QD1 LEU 62 far 0 78 0 - 6.8-10.0 H GLN 101 - QD1 LEU 62 far 0 65 0 - 8.5-11.6 Violated in 12 structures by 0.13 A. Peak 8309 from fc12no.peaks (8.86, 0.48, 25.37 ppm; 4.47 A): 0 out of 0 assignments used, quality = 0.00: Peak 8310 from fc12no.peaks (7.95, 0.48, 25.37 ppm; 4.36 A): 1 out of 4 assignments used, quality = 0.97: H ALA 115 + QD1 LEU 62 OK 97 100 98 100 3.8-4.7 1288=75, 1285/8301=66...(12) H GLY 121 - QD1 LEU 62 far 0 93 0 - 7.3-9.0 H VAL 104 - QD1 LEU 62 far 0 93 0 - 7.7-10.9 H ARG 70 - QD1 LEU 62 far 0 97 0 - 9.6-11.3 Violated in 2 structures by 0.03 A. Peak 8311 from fc12no.peaks (7.72, 0.48, 25.37 ppm; 4.40 A): 1 out of 4 assignments used, quality = 1.00: H ALA 63 + QD1 LEU 62 OK 100 100 100 100 3.4-4.7 905=95, 899/3.1=77...(9) H GLU 90 - QD1 LEU 62 far 0 76 0 - 7.2-8.8 H THR 56 - QD1 LEU 62 far 0 99 0 - 8.2-10.9 H HIS 51 - QD1 LEU 62 far 0 100 0 - 9.1-11.8 Violated in 19 structures by 0.17 A. Peak 8312 from fc12no.peaks (0.26, 0.74, 25.37 ppm; 2.72 A): 1 out of 2 assignments used, quality = 0.63: QD1 LEU 73 + QD1 LEU 84 OK 63 68 100 93 1.6-3.0 2.1/3067=41, 1918=26...(18) ?HB3 LEU 73 - QD1 LEU 84 lone 4 36 63 19 1.8-5.0 1777/3067=7, 1635/1636=3...(6) Violated in 1 structures by 0.02 A. Peak 8313 from fc12no.peaks (1.80, 0.74, 25.37 ppm; 2.52 A): 2 out of 7 assignments used, quality = 0.95: HG LEU 84 + QD1 LEU 84 OK 90 90 100 100 2.1-2.1 2.1=100 QE MET 83 + QD1 LEU 84 OK 45 60 90 83 1.6-3.7 1636=42, 4.1/3004=18...(12) HG LEU 87 - QD1 LEU 84 far 2 99 3 - 3.4-5.5 HB3 ARG 74 - QD1 LEU 84 far 0 100 0 - 4.5-6.7 HG LEU 86 - QD1 LEU 84 far 0 100 0 - 4.7-7.6 HG3 PRO 112 - QD1 LEU 84 far 0 85 0 - 5.9-8.3 QB ARG 48 - QD1 LEU 84 far 0 83 0 - 8.2-10.4 Violated in 0 structures by 0.00 A. Peak 8314 from fc12no.peaks (2.55, 0.74, 25.37 ppm; 3.51 A): 0 out of 1 assignment used, quality = 0.00: HG2 PRO 112 - QD1 LEU 84 far 0 93 0 - 5.3-7.2 Violated in 20 structures by 2.73 A. Peak 8315 from fc12no.peaks (3.18, 0.74, 25.37 ppm; 3.08 A): 1 out of 4 assignments used, quality = 0.98: HD3 PRO 75 + QD1 LEU 84 OK 98 100 100 98 1.8-3.2 1.8/3006=54, 2677/2.1=47...(11) HD3 ARG 70 - QD1 LEU 84 far 9 93 10 - 3.4-7.2 QD ARG 74 - QD1 LEU 84 far 0 89 0 - 5.4-7.0 HD2 ARG 44 - QD1 LEU 84 far 0 100 0 - 7.8-10.3 Violated in 2 structures by 0.04 A. Peak 8316 from fc12no.peaks (3.67, 0.74, 25.37 ppm; 3.11 A): 0 out of 1 assignment used, quality = 0.00: HA MET 83 - QD1 LEU 84 far 15 100 15 - 3.7-4.5 Violated in 20 structures by 1.08 A. Peak 8317 from fc12no.peaks (4.30, 0.74, 25.37 ppm; 3.34 A): 0 out of 2 assignments used, quality = 0.00: HB2 SER 111 - QD1 LEU 84 far 0 100 0 - 7.0-10.0 HA3 GLY 110 - QD1 LEU 84 far 0 73 0 - 8.6-12.0 Violated in 20 structures by 4.77 A. Peak 8318 from fc12no.peaks (3.95, 0.74, 25.37 ppm; 3.51 A): 0 out of 3 assignments used, quality = 0.00: HA GLN 82 - QD1 LEU 84 far 0 100 0 - 4.9-6.9 HA LEU 89 - QD1 LEU 84 far 0 96 0 - 7.6-9.5 HA GLN 91 - QD1 LEU 84 far 0 78 0 - 9.8-11.3 Violated in 20 structures by 2.57 A. Peak 8319 from fc12no.peaks (7.23, 0.74, 25.37 ppm; 4.14 A): 0 out of 1 assignment used, quality = 0.00: QD PHE 47 - QD1 LEU 84 far 0 87 0 - 5.8-7.4 Violated in 20 structures by 2.87 A. Peak 8320 from fc12no.peaks (7.54, 0.74, 25.37 ppm; 4.35 A): 1 out of 1 assignment used, quality = 0.47: H LEU 87 + QD1 LEU 84 OK 47 60 88 89 4.3-5.1 4.6/3023=42...(8) Violated in 18 structures by 0.60 A. Peak 8321 from fc12no.peaks (7.96, 0.74, 25.37 ppm; 3.41 A): 1 out of 3 assignments used, quality = 0.71: H ARG 70 + QD1 LEU 84 OK 71 100 73 98 3.5-4.6 3.0/2996=56, 990=41...(13) H LEU 73 - QD1 LEU 84 poor 17 60 28 - 3.6-5.2 H GLU 41 - QD1 LEU 84 far 0 100 0 - 9.8-12.3 Violated in 20 structures by 0.91 A. Peak 8322 from fc12no.peaks (8.29, 0.74, 25.37 ppm; 3.89 A): 0 out of 1 assignment used, quality = 0.00: H GLN 71 - QD1 LEU 84 far 0 81 0 - 4.9-6.2 Violated in 20 structures by 1.95 A. Peak 8323 from fc12no.peaks (8.60, 0.74, 25.37 ppm; 4.04 A): 0 out of 2 assignments used, quality = 0.00: H CYS 69 - QD1 LEU 84 far 7 95 8 - 4.7-5.7 H LEU 65 - QD1 LEU 84 far 0 65 0 - 8.5-9.3 Violated in 20 structures by 1.58 A. Peak 8324 from fc12no.peaks (3.92, 1.25, 18.25 ppm; 3.48 A): 1 out of 4 assignments used, quality = 1.00: HA ALA 116 + QB ALA 116 OK 100 100 100 100 2.1-2.1 2.1=100 HA ALA 115 - QB ALA 116 far 0 96 0 - 4.9-5.0 HA LEU 89 - QB ALA 116 far 0 97 0 - 6.0-7.6 HA LEU 65 - QB ALA 116 far 0 99 0 - 8.9-10.0 Violated in 0 structures by 0.00 A. Peak 8325 from fc12no.peaks (7.71, 1.53, 59.72 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 8326 from fc12no.peaks (1.45, 1.53, 59.72 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 8327 from fc12no.peaks (4.21, 1.53, 59.72 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 8330 from fc12no.peaks (0.93, 6.55, 76.54 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 8331 from fc12no.peaks (1.85, 6.55, 76.54 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 8332 from fc12no.peaks (2.22, 6.55, 76.54 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 8333 from fc12no.peaks (3.81, 6.55, 76.54 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 8334 from fc12no.peaks (4.02, 6.55, 76.54 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 8335 from fc12no.peaks (6.53, 6.55, 76.54 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Peak 8336 from fc12no.peaks (6.81, 6.55, 76.54 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 8337 from fc12no.peaks (6.92, 6.55, 76.54 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 8338 from fc12no.peaks (2.29, 6.83, 91.10 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 8341 from fc12no.peaks (1.57, 6.83, 91.10 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 8342 from fc12no.peaks (1.84, 6.83, 91.10 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 8343 from fc12no.peaks (3.79, 6.83, 91.10 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 8344 from fc12no.peaks (4.05, 6.83, 91.10 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 8345 from fc12no.peaks (6.89, 6.83, 91.10 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 8346 from fc12no.peaks (6.52, 6.83, 91.10 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Average quality of peak assignments : 0.832 Average number of used assignments : 1.132 Average rank of reference assignment: 1.004 Peaks with increased upper limit : 0 Peaks with decreased upper limit : 0 Protons used in less than 30% of expected peaks: Peak observation distance: 3.76 A Atom Residue Shift Peaks Used Expect HG2 PRO 98 2.187 9 2 8 H GLY 128 7.940 14 0 3 QA GLY 128 3.838 25 0 2 HA ASP 337 4.934 0 0 3 HB2 ASP 337 2.792 0 0 4 HB3 ASP 337 2.639 0 0 4 HA PRO 338 4.521 0 0 5 HB2 PRO 338 2.267 1 0 5 HB3 PRO 338 2.079 0 0 5 QG PRO 338 2.045 2 0 6 QD PRO 338 3.927 0 0 8 H GLY 339 8.578 0 0 9 HA2 GLY 339 4.062 0 0 4 HA3 GLY 339 4.211 0 0 4 HA PRO 340 4.693 0 0 7 QB PRO 340 2.736 0 0 10 HG2 PRO 340 2.267 0 0 5 HG3 PRO 340 2.110 0 0 5 HD2 PRO 340 3.845 0 0 7 HD3 PRO 340 3.697 0 0 7 H GLU 341 7.963 0 0 12 HA GLU 341 4.466 0 0 8 HB2 GLU 341 2.051 0 0 6 HB3 GLU 341 1.796 0 0 6 HG2 GLU 341 2.316 0 0 6 HG3 GLU 341 2.194 0 0 6 H ALA 342 7.875 0 0 9 HA ALA 342 4.059 0 0 7 QB ALA 342 1.443 1 0 7 H ALA 343 7.858 0 0 7 HA ALA 343 4.047 1 0 6 QB ALA 343 1.609 0 0 7 H ARG 344 8.426 0 0 10 HA ARG 344 2.733 0 0 10 HB2 ARG 344 1.502 0 0 10 HB3 ARG 344 0.295 0 0 10 HG2 ARG 344 0.604 0 0 9 HG3 ARG 344 -0.750 0 0 9 HD2 ARG 344 3.183 0 0 8 HD3 ARG 344 2.608 0 0 8 HE ARG 344 8.632 0 0 7 H LEU 345 8.111 0 0 13 HA LEU 345 3.763 0 0 10 HB2 LEU 345 1.756 1 0 8 HB3 LEU 345 1.390 0 0 8 HG LEU 345 1.615 0 0 6 QD1 LEU 345 0.818 1 0 8 QD2 LEU 345 0.728 1 0 8 H ARG 346 7.543 0 0 10 HA ARG 346 3.980 2 0 7 QB ARG 346 1.924 5 0 6 QG ARG 346 1.647 1 0 4 QD ARG 346 3.254 3 0 6 H PHE 347 7.650 0 0 9 HA PHE 347 4.429 0 0 13 HB2 PHE 347 3.273 0 0 11 HB3 PHE 347 3.035 0 0 11 QD PHE 347 7.244 1 0 18 QE PHE 347 7.368 0 0 20 HZ PHE 347 7.180 0 0 12 H ARG 348 8.370 0 0 10 HA ARG 348 3.834 0 0 10 QB ARG 348 1.783 0 0 10 QG ARG 348 1.618 0 0 7 QD ARG 348 2.841 0 0 4 HE ARG 348 9.927 0 0 4 H CYS 349 8.028 0 0 8 HA CYS 349 4.529 0 0 4 HB2 CYS 349 3.081 1 0 5 HB3 CYS 349 2.883 0 0 5 H PHE 350 6.894 0 0 9 HA PHE 350 4.141 2 0 5 HB2 PHE 350 3.259 0 0 11 HB3 PHE 350 2.614 0 0 11 QD PHE 350 7.023 4 1 14 QE PHE 350 7.291 5 1 11 H HIS 351 7.725 2 0 6 HA HIS 351 4.724 0 0 6 HB2 HIS 351 2.961 2 0 5 HB3 HIS 351 2.874 1 0 5 HD2 HIS 351 7.036 0 0 3 HE1 HIS 351 8.158 3 0 2 H TYR 352 8.296 0 0 6 HA TYR 352 4.101 3 0 8 QB TYR 352 2.784 0 0 11 QD TYR 352 6.816 3 3 14 QE TYR 352 6.541 3 3 18 H GLU 353 8.449 0 0 9 HA GLU 353 4.233 2 0 6 HB2 GLU 353 1.973 4 0 9 HB3 GLU 353 1.791 2 0 9 QG GLU 353 2.152 2 0 11 H GLU 354 8.438 0 0 7 HA GLU 354 3.831 0 0 7 QB GLU 354 2.017 0 0 6 QG GLU 354 2.264 0 0 5 H ALA 355 8.401 0 0 11 HA ALA 355 4.279 0 0 3 QB ALA 355 1.433 3 0 6 H THR 356 7.716 1 0 11 HA THR 356 4.253 0 0 4 HB THR 356 4.290 0 0 5 QG2 THR 356 1.283 1 0 16 H GLY 357 7.616 0 0 7 HA2 GLY 357 4.208 0 0 6 HA3 GLY 357 4.423 0 0 6 HA PRO 358 4.609 0 0 13 HB2 PRO 358 2.393 0 0 15 HB3 PRO 358 2.074 0 0 15 HG2 PRO 358 2.261 0 0 18 HG3 PRO 358 2.195 0 0 18 HD2 PRO 358 4.091 0 0 16 HD3 PRO 358 3.815 0 0 16 H GLN 359 8.491 0 0 15 HA GLN 359 3.955 0 0 11 QB GLN 359 2.109 0 0 5 HG2 GLN 359 2.502 0 0 8 HG3 GLN 359 2.449 0 0 8 HE21 GLN 359 7.618 0 0 9 HE22 GLN 359 6.913 0 0 9 H GLU 360 8.578 0 0 7 HA GLU 360 4.223 0 0 10 HB2 GLU 360 2.125 0 0 7 HB3 GLU 360 2.004 0 0 7 HG2 GLU 360 2.406 0 0 8 HG3 GLU 360 2.354 0 0 8 H ALA 361 7.789 0 0 11 HA ALA 361 4.316 5 0 9 QB ALA 361 1.893 1 0 15 H LEU 362 8.120 0 0 11 HA LEU 362 3.781 0 0 12 HB2 LEU 362 1.753 0 0 11 HB3 LEU 362 1.314 0 0 11 HG LEU 362 1.393 0 0 11 QD1 LEU 362 0.481 2 2 32 QD2 LEU 362 0.286 3 3 32 H ALA 363 7.728 0 0 8 HA ALA 363 4.101 0 0 6 QB ALA 363 1.549 0 0 8 H GLN 364 8.129 1 0 11 HA GLN 364 4.120 1 0 10 HB2 GLN 364 2.283 0 0 10 HB3 GLN 364 2.140 0 0 10 HG2 GLN 364 2.726 0 0 11 HG3 GLN 364 2.482 0 0 11 HE21 GLN 364 7.652 1 0 9 HE22 GLN 364 6.870 1 0 9 H LEU 365 8.628 0 0 14 HA LEU 365 3.917 0 0 14 HB2 LEU 365 1.946 0 0 14 HB3 LEU 365 1.349 0 0 14 HG LEU 365 0.976 0 0 10 QD1 LEU 365 0.752 0 0 30 QD2 LEU 365 0.598 0 0 30 H ARG 366 8.675 0 0 10 HA ARG 366 3.800 0 0 10 QB ARG 366 1.861 0 0 12 QG ARG 366 1.591 0 0 9 HD2 ARG 366 3.089 0 0 4 HD3 ARG 366 3.038 0 0 4 H GLU 367 7.387 0 0 10 HA GLU 367 4.212 0 0 8 QB GLU 367 2.121 0 0 9 HG2 GLU 367 2.374 0 0 11 HG3 GLU 367 2.254 0 0 11 H LEU 368 8.514 0 0 13 HA LEU 368 4.067 0 0 14 HB2 LEU 368 2.162 0 0 12 HB3 LEU 368 1.515 0 0 12 HG LEU 368 2.039 1 0 8 QD1 LEU 368 1.047 3 0 21 QD2 LEU 368 0.967 1 0 21 H CYS 369 8.588 0 0 9 HA CYS 369 3.116 0 0 5 HB2 CYS 369 2.601 0 0 15 HB3 CYS 369 2.508 0 0 15 H ARG 370 7.962 0 0 9 HA ARG 370 3.616 0 0 12 QB ARG 370 1.978 0 0 12 HG2 ARG 370 1.745 0 0 7 HG3 ARG 370 1.528 0 0 7 HD2 ARG 370 3.228 0 0 9 HD3 ARG 370 3.164 0 0 9 H GLN 371 8.308 0 0 11 HA GLN 371 3.978 0 0 9 QB GLN 371 2.140 0 0 6 HG2 GLN 371 2.706 0 0 7 HG3 GLN 371 2.449 0 0 7 HE21 GLN 371 7.863 0 0 6 HE22 GLN 371 6.725 0 0 6 H TRP 372 7.345 0 0 10 HA TRP 372 4.888 0 0 7 HB2 TRP 372 3.321 0 0 9 HB3 TRP 372 2.763 0 0 9 HD1 TRP 372 7.177 0 0 7 HE3 TRP 372 7.113 0 0 4 HE1 TRP 372 10.324 0 0 4 HZ3 TRP 372 7.099 0 0 5 HZ2 TRP 372 7.364 0 0 9 HH2 TRP 372 7.397 0 0 9 H LEU 373 7.992 0 0 13 HA LEU 373 3.235 0 0 7 HB2 LEU 373 1.257 0 0 9 HB3 LEU 373 0.972 0 0 9 HG LEU 373 0.790 0 0 8 QD1 LEU 373 0.281 0 0 23 QD2 LEU 373 -0.640 0 0 23 H ARG 374 8.350 0 0 13 HA ARG 374 4.132 0 0 11 HB2 ARG 374 1.921 0 0 7 HB3 ARG 374 1.798 0 0 7 QG ARG 374 1.586 0 0 5 QD ARG 374 3.195 0 0 4 HA PRO 375 4.349 0 0 10 QB PRO 375 2.088 0 0 11 QG PRO 375 1.986 0 0 9 HD2 PRO 375 3.999 0 0 12 HD3 PRO 375 3.178 0 0 12 H GLU 376 9.829 0 0 13 HA GLU 376 4.193 0 0 5 QB GLU 376 1.990 0 0 7 HG2 GLU 376 2.387 0 0 7 HG3 GLU 376 2.284 0 0 7 H VAL 377 7.781 0 0 11 HA VAL 377 4.425 0 0 5 HB VAL 377 2.191 0 0 7 QG1 VAL 377 0.901 0 0 13 QG2 VAL 377 0.884 0 0 13 H ARG 378 8.027 0 0 11 HA ARG 378 4.631 0 0 6 HB2 ARG 378 1.703 0 0 10 HB3 ARG 378 1.528 0 0 10 HG2 ARG 378 1.769 0 0 11 HG3 ARG 378 1.479 0 0 11 HD2 ARG 378 3.063 0 0 7 HD3 ARG 378 2.772 0 0 7 H SER 379 8.542 0 0 10 HA SER 379 4.445 0 0 7 HB2 SER 379 4.445 0 0 7 HB3 SER 379 3.996 0 0 7 H LYS 380 9.093 0 0 13 HA LYS 380 3.790 0 0 15 HB2 LYS 380 1.873 0 0 13 HB3 LYS 380 1.498 0 0 13 HG2 LYS 380 1.622 0 0 10 HG3 LYS 380 1.168 0 0 10 QD LYS 380 1.742 0 0 8 HE2 LYS 380 3.081 0 0 8 HE3 LYS 380 2.984 0 0 8 H GLU 381 8.707 0 0 12 HA GLU 381 3.833 0 0 9 HB2 GLU 381 2.013 0 0 6 HB3 GLU 381 1.939 0 0 6 HG2 GLU 381 2.417 0 0 6 HG3 GLU 381 2.220 0 0 6 H GLN 382 7.849 0 0 12 HA GLN 382 3.952 0 0 5 QB GLN 382 1.998 0 0 7 QG GLN 382 2.445 0 0 7 H MET 383 8.241 0 0 12 HA MET 383 3.662 0 0 11 HB2 MET 383 2.220 0 0 11 HB3 MET 383 1.664 0 0 11 HG2 MET 383 2.595 0 0 10 HG3 MET 383 2.149 0 0 10 QE MET 383 1.774 0 0 15 H LEU 384 8.048 0 0 13 HA LEU 384 3.763 0 0 14 QB LEU 384 1.756 0 0 14 HG LEU 384 1.819 0 0 7 QD1 LEU 384 0.738 0 0 34 H GLU 385 7.872 0 0 9 HA GLU 385 4.073 0 0 18 QB GLU 385 2.122 0 0 14 HG2 GLU 385 2.390 0 0 6 HG3 GLU 385 2.259 0 0 6 H LEU 386 7.190 0 0 16 HA LEU 386 4.190 0 0 7 HB2 LEU 386 1.765 0 0 8 HB3 LEU 386 1.338 0 0 8 HG LEU 386 1.806 0 0 9 QD1 LEU 386 0.667 0 0 15 QD2 LEU 386 0.888 0 0 15 H LEU 387 7.569 0 0 14 HA LEU 387 4.495 0 0 9 HB2 LEU 387 2.327 0 0 12 HB3 LEU 387 1.690 0 0 12 HG LEU 387 1.809 0 0 12 QD1 LEU 387 0.738 0 0 25 QD2 LEU 387 0.999 0 0 25 H VAL 388 8.961 0 0 14 HA VAL 388 3.716 0 0 13 HB VAL 388 2.323 0 0 7 QG1 VAL 388 0.905 2 2 34 QG2 VAL 388 1.112 0 0 34 H LEU 389 8.509 0 0 14 HA LEU 389 3.935 0 0 20 HB2 LEU 389 2.266 0 0 11 HB3 LEU 389 1.333 0 0 11 HG LEU 389 1.732 0 0 6 QD1 LEU 389 0.814 0 0 29 QD2 LEU 389 0.736 0 0 29 H GLU 390 7.747 0 0 10 HA GLU 390 4.037 0 0 6 QB GLU 390 2.471 0 0 5 QG GLU 390 2.139 0 0 3 H GLN 391 7.918 0 0 7 HA GLN 391 3.969 0 0 10 QB GLN 391 1.685 0 0 14 HG2 GLN 391 1.838 0 0 11 HG3 GLN 391 1.279 0 0 11 HE21 GLN 391 6.673 0 0 6 HE22 GLN 391 6.443 0 0 6 H PHE 392 9.154 0 0 10 HA PHE 392 3.992 0 0 8 HB2 PHE 392 3.102 0 0 16 HB3 PHE 392 3.051 0 0 16 QD PHE 392 6.917 2 2 24 QE PHE 392 7.048 2 2 21 HZ PHE 392 6.891 1 1 11 H LEU 393 8.134 0 0 12 HA LEU 393 3.752 0 0 17 HB2 LEU 393 1.930 0 0 10 HB3 LEU 393 1.369 0 0 10 HG LEU 393 1.996 0 0 10 QD1 LEU 393 0.933 0 0 23 QD2 LEU 393 0.796 1 0 23 H GLY 394 7.775 0 0 8 HA2 GLY 394 3.757 0 0 4 HA3 GLY 394 3.788 0 0 4 H ALA 395 7.614 0 0 6 HA ALA 395 4.497 0 0 3 QB ALA 395 1.612 2 1 10 H LEU 396 6.934 0 0 12 HA LEU 396 4.066 0 0 10 HB2 LEU 396 1.544 0 0 18 HB3 LEU 396 0.918 1 1 18 HG LEU 396 1.874 0 0 12 QD1 LEU 396 0.540 0 0 36 QD2 LEU 396 -0.073 2 2 36 HA PRO 397 4.765 0 0 6 HB2 PRO 397 2.582 0 0 14 HB3 PRO 397 2.034 0 0 14 HG2 PRO 397 2.284 0 0 12 HG3 PRO 397 2.099 0 0 12 HD2 PRO 397 3.818 0 0 18 HD3 PRO 397 3.236 0 0 18 HA PRO 398 4.161 0 0 9 HB2 PRO 398 2.399 0 0 6 HB3 PRO 398 1.988 0 0 6 HG2 PRO 398 2.187 0 0 8 HG3 PRO 398 2.101 0 0 8 HD2 PRO 398 3.897 0 0 11 HD3 PRO 398 3.835 0 0 11 H GLU 399 9.547 0 0 15 HA GLU 399 4.151 0 0 4 QB GLU 399 2.045 0 0 6 QG GLU 399 2.338 0 0 14 H ILE 400 7.361 0 0 17 HA ILE 400 4.010 0 0 11 HB ILE 400 1.815 0 0 16 QG2 ILE 400 0.898 0 0 24 HG12 ILE 400 1.577 0 0 15 HG13 ILE 400 1.165 0 0 15 QD1 ILE 400 0.878 0 0 23 H GLN 401 8.498 0 0 18 HA GLN 401 3.561 0 0 13 HB2 GLN 401 2.056 0 0 13 HB3 GLN 401 1.950 0 0 13 HG2 GLN 401 2.374 0 0 13 HG3 GLN 401 2.052 0 0 13 HE21 GLN 401 7.621 0 0 15 HE22 GLN 401 6.714 0 0 15 H ALA 402 8.082 0 0 8 HA ALA 402 4.132 0 0 7 QB ALA 402 1.446 2 0 4 H ARG 403 7.356 1 0 11 HA ARG 403 4.182 2 0 7 HB2 ARG 403 1.995 0 0 10 HB3 ARG 403 1.916 0 0 10 HG2 ARG 403 1.833 0 0 8 HG3 ARG 403 1.744 1 0 8 QD ARG 403 3.244 1 0 10 H VAL 404 7.966 0 0 12 HA VAL 404 3.797 0 0 12 HB VAL 404 1.965 0 0 11 QQG VAL 404 0.870 1 0 45 H GLN 405 8.577 0 0 9 HA GLN 405 3.973 0 0 7 QB GLN 405 2.094 0 0 8 QG GLN 405 2.400 4 0 6 HE21 GLN 405 7.257 0 0 8 HE22 GLN 405 6.696 0 0 8 H GLY 406 8.067 2 0 5 QA GLY 406 3.951 4 0 2 H GLN 407 7.462 3 0 7 HA GLN 407 4.327 6 0 4 QB GLN 407 2.299 0 0 12 QG GLN 407 2.438 1 0 8 HE21 GLN 407 7.486 0 0 10 HE22 GLN 407 6.899 0 0 10 H ARG 408 8.017 2 0 13 HA ARG 408 4.315 3 0 8 HB2 ARG 408 1.764 1 0 6 HB3 ARG 408 1.710 2 0 6 QG ARG 408 1.528 3 0 5 HD2 ARG 408 3.271 1 0 5 HD3 ARG 408 3.145 1 0 5 HA PRO 409 4.462 1 0 10 HB2 PRO 409 1.990 0 0 20 HB3 PRO 409 1.886 0 0 20 HG2 PRO 409 2.105 0 0 16 HG3 PRO 409 1.749 0 0 16 HD2 PRO 409 3.661 0 0 15 HD3 PRO 409 3.599 0 0 15 H GLY 410 8.920 0 0 12 HA2 GLY 410 3.819 0 0 5 HA3 GLY 410 4.280 0 0 5 H SER 411 7.454 0 0 17 HA SER 411 5.020 0 0 14 HB2 SER 411 4.309 0 0 11 HB3 SER 411 3.993 0 0 11 HA PRO 412 3.979 0 0 15 HB2 PRO 412 2.097 0 0 14 HB3 PRO 412 1.908 0 0 14 HG2 PRO 412 2.536 0 0 14 HG3 PRO 412 1.822 0 0 14 HD2 PRO 412 4.133 0 0 19 HD3 PRO 412 3.806 0 0 19 H GLU 413 8.930 0 0 15 HA GLU 413 3.798 0 0 10 HB2 GLU 413 2.016 0 0 6 HB3 GLU 413 1.918 0 0 6 HG2 GLU 413 2.465 0 0 8 HG3 GLU 413 2.224 0 0 8 H GLU 414 7.829 0 0 14 HA GLU 414 4.087 0 0 7 QB GLU 414 2.113 0 0 13 HG2 GLU 414 2.390 0 0 11 HG3 GLU 414 2.270 0 0 11 H ALA 415 7.947 0 0 12 HA ALA 415 3.936 0 0 12 QB ALA 415 1.405 0 0 25 H ALA 416 8.507 0 0 10 HA ALA 416 3.924 0 0 14 QB ALA 416 1.247 0 0 18 H ALA 417 7.760 0 0 10 HA ALA 417 4.241 0 0 6 QB ALA 417 1.522 1 0 7 H LEU 418 7.833 0 0 11 HA LEU 418 4.192 0 0 8 HB2 LEU 418 2.120 0 0 16 HB3 LEU 418 1.466 0 0 16 HG LEU 418 1.934 0 0 13 QD1 LEU 418 0.930 2 0 26 QD2 LEU 418 0.913 1 0 26 H VAL 419 7.903 0 0 11 HA VAL 419 3.487 0 0 13 HB VAL 419 2.270 0 0 12 QG1 VAL 419 1.094 0 0 36 QG2 VAL 419 0.982 0 0 36 H ASP 420 8.391 0 0 12 HA ASP 420 4.562 0 0 14 HB2 ASP 420 2.804 0 0 13 HB3 ASP 420 2.719 0 0 13 H GLY 421 7.966 0 0 6 QA GLY 421 3.976 0 0 2 H LEU 422 7.645 0 0 10 HA LEU 422 4.310 0 0 10 HB2 LEU 422 1.848 0 0 10 HB3 LEU 422 1.569 0 0 10 HG LEU 422 1.934 0 0 8 QD1 LEU 422 0.867 2 0 20 QD2 LEU 422 0.866 1 0 20 H ARG 423 7.804 0 0 10 HA ARG 423 4.326 0 0 8 QB ARG 423 1.973 0 0 7 HG2 ARG 423 1.822 0 0 10 HG3 ARG 423 1.753 0 0 10 QD ARG 423 3.322 0 0 17 H ARG 424 8.002 0 0 9 HA ARG 424 4.366 0 0 5 HB2 ARG 424 1.897 0 0 5 HB3 ARG 424 1.799 0 0 5 QG ARG 424 1.680 0 0 5 QD ARG 424 3.221 0 0 3 H GLU 425 8.249 0 0 7 HA GLU 425 4.588 0 0 6 HB2 GLU 425 2.058 0 0 5 HB3 GLU 425 1.935 0 0 5 QG GLU 425 2.304 0 0 5 HA PRO 426 4.437 0 0 4 HB2 PRO 426 2.312 0 0 6 HB3 PRO 426 1.981 0 0 6 QG PRO 426 2.067 0 0 6 HD2 PRO 426 3.822 0 0 7 HD3 PRO 426 3.732 0 0 7 H GLY 427 8.491 0 0 5 QA GLY 427 3.967 0 0 3 H GLY 428 7.940 0 0 2 QA GLY 428 3.838 0 0 2 Peaks: selected : 5288 in n15no.peaks : 1293 in c13no.peaks : 3513 in c13ar.peaks : 281 in fc12no.peaks : 201 assigned : 4823 unassigned : 465 in n15no.peaks : 114 in c13no.peaks : 231 in c13ar.peaks : 42 in fc12no.peaks : 78 with diagonal assignment : 501 Cross peaks: with off-diagonal assignment : 4322 with unique assignment : 3400 with short-range assignment |i-j|<=1: 2869 with medium-range assignment 1<|i-j|<5 : 710 with long-range assignment |i-j|>=5: 743 Comparison with reference assignment: Cross peaks with reference assignment : 635 with identical reference assignment : 498 with compatible reference assignment : 633 with incompatible reference assignment : 2 with additional reference assignment : 1 with additional assignment : 3687